Properties

Disulfide bonds

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Non-standard residues

Sequence alignments

• Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQMCQGQLSGIVSTKTLCC
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQMCQGQLSGIVSTKTLCC
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------220-------230-------240-------250-------260-------270-------280-------
ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLCQGGNCINTVGSFECKCPAGHKLNEVSQKCE
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLCQGGNCINTVGSFECKCPAGHKLNEVSQKCE
-------110-------120-------130-------140-------150-------160-------170-------

Chain assignments

Content subtype: combined_19078_5ms9.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 97.7%

     -------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
     SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQMCQGQLSGIVSTKTLCC
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||| ||||||||||||
     SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQ.CQG.LSGIVSTKTLCC
     
     -------220-------230-------240-------250-------260-------270-------280-------
     ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLCQGGNCINTVGSFECKCPAGHKLNEVSQKCE
     |||||||||||||||||||||||||||||||||||||||||||||||  ||||||||||||||||||||||||||||
     ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLC..GNCINTVGSFECKCPAGHKLNEVSQKCE
     

   • Total number of assignments
     • ¹³C chemical shifts: 624
     • ¹H chemical shifts: 833
     • ¹⁵N chemical shifts: 170
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         277	HIS	HD1	7.023

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	711	624	87.8
         1H chemical shifts	982	832	84.7
         15N chemical shifts	198	170	85.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	354	332	93.8
         1H chemical shifts	365	340	93.2
         15N chemical shifts	166	154	92.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	357	292	81.8
         1H chemical shifts	617	492	79.7
         15N chemical shifts	32	16	50.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	68	63	92.6
         1H chemical shifts	68	66	97.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	49	20	40.8
         1H chemical shifts	50	41	82.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:119:CYS, CA: 56.427 ppm, CB: 41.517 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:123:CYS, CA: 53.193 ppm, CB: 39.38 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:129:CYS, CA: 56.248 ppm, CB: 41.981 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:134:CYS, CA: 55.075 ppm, CB: 41.982 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:136:CYS, CA: 53.215 ppm, CB: 37.501 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:145:CYS, CA: 54.959 ppm, CB: 36.397 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:150:CYS, CA: 58.959 ppm, CB: 36.933 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:154:CYS, CA: 53.203 ppm, CB: 40.099 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:160:CYS, CA: 56.587 ppm, CB: 28.75 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:166:CYS, CA: 54.055 ppm, CB: 43.017 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:168:CYS, CA: 52.878 ppm, CB: 38.6 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:177:CYS, CA: 55.349 ppm, CB: 36.695 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:186:CYS, CA: 53.44 ppm, CB: 38.697 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:209:CYS, CA: 58.486 ppm, CB: 38.286 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:210:CYS, CA: 53.559 ppm, CB: 33.837 ppm
       • Redox_state (pred. by CS): oxidized 92.7%, reduced 7.3%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:221:CYS, CA: 56.102 ppm, CB: 41.724 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:224:CYS, CA: 52.173 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 86.3%, reduced 13.7%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:231:CYS, CA: 52.891 ppm, CB: 40.833 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:244:CYS, CA: 56.854 ppm, CB: 41.188 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:250:CYS, CA: 54.405 ppm, CB: 36.341 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:262:CYS, CA: 57.072 ppm, CB: 37.963 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:271:CYS, CA: 52.62 ppm, CB: 36.628 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:273:CYS, CA: 51.645 ppm, CB: 36.605 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:286:CYS, CA: 55.306 ppm, CB: 39.428 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:148:PRO, CB: 31.541 ppm, CG: 27.044 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:163:PRO, CB: 31.294 ppm, CG: 24.357 ppm
       • Peptide_bond (pred. by CS): cis 60.4%, trans 39.6%
       • Peptide_bond (coordinates): trans
     • A:175:PRO, CB: 31.809 ppm, CG: 28.335 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:185:PRO, CB: None ppm, CG: 27.058 ppm
       • Peptide_bond (pred. by CS): cis 6.1%, trans 93.9%
       • Peptide_bond (coordinates): trans
     • A:220:PRO, CB: 34.261 ppm, CG: 25.377 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:225:PRO, CB: 32.098 ppm, CG: 27.653 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:228:PRO, CB: 30.476 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 1.2%, trans 98.8%
       • Peptide_bond (coordinates): trans
     • A:237:PRO, CB: 31.517 ppm, CG: 27.66 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:254:PRO, CB: 31.799 ppm, CG: 27.781 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:274:PRO, CB: 32.283 ppm, CG: 27.71 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:219:HIS, CG: None ppm, CD2: 119.993 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 79.8%, tau-tautomer 18.6%, pi-tautomer 1.6%
       • Tautomeric_state (coordinates): tau-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:116:ILE, CD1: 13.038 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.2%, trans 64.8%, gauche- 32.0%
       • Rotameric_state (coordinates): trans
     • A:121:ILE, CD1: 13.767 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 77.4%, gauche- 18.8%
       • Rotameric_state (coordinates): gauche-
     • A:135:LEU, CD1: 24.304 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 53.6%, trans 46.4%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:141:ILE, CD1: 14.0 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.4%, gauche- 14.5%
       • Rotameric_state (coordinates): trans
     • A:149:VAL, CG1: 21.185 ppm, CG2: 21.541 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.3%, trans 37.4%, gauche- 22.4%
       • Rotameric_state (coordinates): gauche+
     • A:155:LEU, CD1: 21.923 ppm, CD2: 25.232 ppm
       • Rotameric_state (pred. by CS): gauche+ 83.1%, trans 16.9%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:161:VAL, CG1: 18.067 ppm, CG2: 22.066 ppm
       • Rotameric_state (pred. by CS): gauche+ 76.3%, trans 19.2%, gauche- 4.5%
       • Rotameric_state (coordinates): gauche-
     • A:189:VAL, CG1: 20.678 ppm, CG2: 20.789 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.5%, trans 26.9%, gauche- 26.6%
       • Rotameric_state (coordinates): gauche+
     • A:190:ILE, CD1: 14.132 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.1%, trans 83.7%, gauche- 12.1%
       • Rotameric_state (coordinates): trans
     • A:199:LEU, CD1: None ppm, CD2: 23.521 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.0%, trans 71.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:202:ILE, CD1: 13.713 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 76.5%, gauche- 19.8%
       • Rotameric_state (coordinates): gauche-
     • A:203:VAL, CG1: 20.504 ppm, CG2: 21.006 ppm
       • Rotameric_state (pred. by CS): gauche+ 49.2%, trans 28.1%, gauche- 22.8%
       • Rotameric_state (coordinates): trans
     • A:208:LEU, CD1: 24.415 ppm, CD2: 24.838 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.2%, trans 45.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:213:VAL, CG1: 17.945 ppm, CG2: 22.286 ppm
       • Rotameric_state (pred. by CS): gauche+ 76.7%, trans 19.5%, gauche- 3.8%
       • Rotameric_state (coordinates): trans
     • A:236:ILE, CD1: 13.73 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 76.8%, gauche- 19.5%
       • Rotameric_state (coordinates): gauche-
     • A:239:ILE, CD1: 13.694 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 76.1%, gauche- 20.1%
       • Rotameric_state (coordinates): trans
     • A:247:VAL, CG1: 20.478 ppm, CG2: 22.408 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.5%, trans 41.3%, gauche- 11.2%
       • Rotameric_state (coordinates): gauche-
     • A:253:ILE, CD1: 13.272 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.8%, gauche- 27.8%
       • Rotameric_state (coordinates): gauche+
     • A:256:LEU, CD1: 24.625 ppm, CD2: 25.25 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.2%, trans 43.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:263:ILE, CD1: 13.653 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.7%, trans 75.4%, gauche- 20.9%
       • Rotameric_state (coordinates): trans
     • A:266:VAL, CG1: 21.653 ppm, CG2: 22.532 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.9%, trans 51.6%, gauche- 15.5%
       • Rotameric_state (coordinates): gauche-
     • A:279:LEU, CD1: 23.347 ppm, CD2: 25.888 ppm
       • Rotameric_state (pred. by CS): gauche+ 75.4%, trans 24.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:282:VAL, CG1: 20.894 ppm, CG2: 22.236 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.8%, trans 42.9%, gauche- 14.3%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 93.2%

     -------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
     SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQMCQGQLSGIVSTKTLCC
             ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||| ||||||||||||
     ........CNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQ.CQG.LSGIVSTKTLCC
     
     -------220-------230-------240-------250-------260-------270-------280-------
     ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLCQGGNCINTVGSFECKCPAGHKLNEVSQKCE
     |||||||||||||||||||||||||||||||||||||||||||||||  ||||||||||||||||||||||||||||
     ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLC..GNCINTVGSFECKCPAGHKLNEVSQKCE
     

   • Total number of restraints: 3324
     • Intra-residue restraints, i = j : 1360
     • Sequential restraints, | i - j | = 1 : 762
       • Backbone-backbone: 281
       • Backbone-side chain: 407
       • Side chain-side chain: 74
     • Medium range restraints, 1 < | i - j | < 5 : 395
       • Backbone-backbone: 89
       • Backbone-side chain: 157
       • Side chain-side chain: 149
     • Long range restraints, | i - j | >= 5 : 807
   • Weight of restraints: 1.0 (3324)
     • Intra-residue restraints, i = j : 1.0 (1360)
     • Sequential restraints, | i - j | = 1 : 1.0 (762)
       • Backbone-backbone: 1.0 (281)
       • Backbone-side chain: 1.0 (407)
       • Side chain-side chain: 1.0 (74)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (395)
       • Backbone-backbone: 1.0 (89)
       • Backbone-side chain: 1.0 (157)
       • Side chain-side chain: 1.0 (149)
     • Long range restraints, | i - j | >= 5 : 1.0 (807)
   • Potential type of restraints: square-well-parabolic (3324)
     • Intra-residue restraints, i = j : square-well-parabolic (1360)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (762)
       • Backbone-backbone: square-well-parabolic (281)
       • Backbone-side chain: square-well-parabolic (407)
       • Side chain-side chain: square-well-parabolic (74)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (395)
       • Backbone-backbone: square-well-parabolic (89)
       • Backbone-side chain: square-well-parabolic (157)
       • Side chain-side chain: square-well-parabolic (149)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (807)
   • Range of distance target values: 1.4, 3.25 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: Warning
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 56.5%

       -------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
       SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQMCQGQLSGIVSTKTLCC
                    ||  |||   ||||||||||| ||||||||||||   ||||| |  ||||| | ||||||  || ||     |  || |||||||||
       .............MN..SCS...CLCQKGYIGTH.GQPVCESGCLNG...VAPNR.A..YGFTG.Q.ERDYRT..CF.VI.....Q..LS.IVSTKTLCC
       -------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
       
       -------220-------230-------240-------250-------260-------270-------280-------
       ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLCQGGNCINTVGSFECKCPAGHKLNEVSQKCE
       ||| | ||         ||    |||  ||| |||||     ||||    | |  || ||||  || || |||    
       ATV.R.WG.........PH....GFI..IRT.ACQDV.....IPGL....N.I..VG.FECK..AG.KL.EVS    
       -------220-------230-------240-------250-------260-------270-------280---    
       

     • Total number of restraints: 319
       • Intra-residue restraints, i = j : 77
       • Sequential restraints, | i - j | = 1 : 68
         • Backbone-backbone: 12
         • Backbone-side chain: 49
         • Side chain-side chain: 7
       • Medium range restraints, 1 < | i - j | < 5 : 25
         • Backbone-backbone: 3
         • Backbone-side chain: 14
         • Side chain-side chain: 8
       • Long range restraints, | i - j | >= 5 : 149
     • Weight of restraints: 1.0 (319)
       • Intra-residue restraints, i = j : 1.0 (77)
       • Sequential restraints, | i - j | = 1 : 1.0 (68)
         • Backbone-backbone: 1.0 (12)
         • Backbone-side chain: 1.0 (49)
         • Side chain-side chain: 1.0 (7)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (25)
         • Backbone-backbone: 1.0 (3)
         • Backbone-side chain: 1.0 (14)
         • Side chain-side chain: 1.0 (8)
       • Long range restraints, | i - j | >= 5 : 1.0 (149)
     • Potential type of restraints: square-well-parabolic (319)
       • Intra-residue restraints, i = j : square-well-parabolic (77)
       • Sequential restraints, | i - j | = 1 : square-well-parabolic (68)
         • Backbone-backbone: square-well-parabolic (12)
         • Backbone-side chain: square-well-parabolic (49)
         • Side chain-side chain: square-well-parabolic (7)
       • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (25)
         • Backbone-backbone: square-well-parabolic (3)
         • Backbone-side chain: square-well-parabolic (14)
         • Side chain-side chain: square-well-parabolic (8)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (149)
     • Range of distance target values: 1.4, 3.25 (Å)
     • Histogram of distance target values
     • Histogram of discrepancy in distance target values
     • Distance restraints per residue
       • Chain_ID: A
       • Chain_ID: B
         None
     • Distance restraints on contact map
       • Chain_ID_1: A - Chain_ID_2: A
     • Saveframe: CNS/XPLOR_distance_constraints_4
       • Status: Warning
       • Experiment type: undefined
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 14.7%
       • Total number of restraints: 13
         • Total disulfide bond restraints: 13
       • Weight of restraints: 1.0 (13)
         • Total disulfide bond restraints: 1.0 (13)
       • Potential type of restraints: square-well-parabolic (13)
         • Total disulfide bond restraints: square-well-parabolic (13)
       • Range of distance target values: 2.02, 2.02 (Å)
       • Distance restraints per residue
         • Chain_ID: A
         • Chain_ID: B
           None
       • Distance restraints on contact map
       • Saveframe: CNS/XPLOR_distance_constraints_5
         • Status: Warning
         • Experiment type: hbond
         • Sequence coverage of experimental data
           • Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 32.2%
         • Total number of restraints: 78
           • Total hydrogen bond restraints: 78
             • O...H-x: 22
             • O...h-N: 22
             • Long range: 34
               • O...H-x: 17
               • O...h-N: 16
               • O...H-x (too far!): 1
         • Weight of restraints: 1.0 (78)
           • Total hydrogen bond restraints: 1.0 (78)
             • O...H-x: 1.0 (22)
             • O...h-N: 1.0 (22)
             • Long range: 1.0 (34)
               • O...H-x: 1.0 (17)
               • O...h-N: 1.0 (16)
               • O...H-x (too far!): 1.0 (1)
         • Potential type of restraints: square-well-parabolic (78)
           • Total hydrogen bond restraints: square-well-parabolic (78)
             • O...H-x: square-well-parabolic (22)
             • O...h-N: square-well-parabolic (22)
             • Long range: square-well-parabolic (34)
               • O...H-x: square-well-parabolic (17)
               • O...h-N: square-well-parabolic (16)
               • O...H-x (too far!): square-well-parabolic (1)
         • Range of distance target values: 1.9, 2.85 (Å)
         • Histogram of distance target values
         • Histogram of discrepancy in distance target values
         • Distance restraints per residue
           • Chain_ID: A
           • Chain_ID: B
             None
         • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_7
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 78.0%

     -------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
     SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQMCQGQLSGIVSTKTLCC
             ||||||||||||| ||| ||||||||  |||| || |||||||||||||||||||| |||||||||||||||||||||||  ||||||||||
     ........CNIRCMNGGSCSD.HCL.QKGYIGTH..QPVC.SG.LNGGRCVAPNRCACTYGFTG.QCERDYRTGPCFTVISNQMCQGQ..GIVSTKTLCC
     -------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
     
     -------220-------230-------240-------250-------260-------270-------280-------
     ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLCQGGNCINTVGSFECKCPAGHKLNEVSQKCE
     |||| ||||||||||| |||||| |||||    ||||||          ||| ||||||||||||||||||||    
     ATVG.AWGHPCEMCPA.PHPCRR.FIPNI....CQDVDE..........GNC.NTVGSFECKCPAGHKLNEVS    
     -------220-------230-------240-------250-------260-------270-------280---    
     

   • Total number of restraints: 161
     • Phi angle constraints: 80
     • Psi angle constraints: 81
   • Total number of restraints per polymer type: 161
     • Protein: 161
   • Weight of restraints: 1.0 (161)
     • Phi angle constraints: 1.0 (80)
     • Psi angle constraints: 1.0 (81)
   • Potential type of restraints: square-well-parabolic (161)
     • Phi angle constraints: square-well-parabolic (80)
     • Psi angle constraints: square-well-parabolic (81)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A

RDC restraints

1. Saveframe: CNS/XPLOR_dipolar_coupling_6
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 57.1%

     -------120-------130-------140-------150-------160-------170-------180-------190-------200-------210
     SASRSIQHCNIRCMNGGSCSDDHCLCQKGYIGTHCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCERDYRTGPCFTVISNQMCQGQLSGIVSTKTLCC
              |||  |||  |||| | | ||||   |  | ||||| |||| | |  | |  | |  | || | |  ||| | |   |     |||| |||
     .........NIR..NGG..SDDH.L.Q.GYIG...G..V.ESGCL.GGRC.A.N..A.T..F.G..C.RD.R.G..FTV.S.Q...G.....VSTK.LCC
     
     -------220-------230-------240-------250-------260-------270-------280-------
     ATVGRAWGHPCEMCPAQPHPCRRGFIPNIRTGACQDVDECQAIPGLCQGGNCINTVGSFECKCPAGHKLNEVSQKCE
     ||||||||   ||  || |  |||||     |||||||||  | ||    ||| | ||||| |  ||||||| | ||
     ATVGRAWG...EM..AQ.H..RRGFI.....GACQDVDEC..I.GL....NCI.T.GSFEC.C..GHKLNEV.Q.CE
     

   • Total number of restraints: 168
     • H-N bond vectors: 166
     • HE1-NE1 bond vectors: 2
   • Potential type of restraints: undefined (168)
     • H-N bond vectors: undefined (166)
     • HE1-NE1 bond vectors: undefined (2)
   • Range of observed RDC values: 100.0, -100.0 (Hz)
   • RDC restraints per residue
     • Chain_ID: A
       None