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BMRB: 17810

2LGI

Atomic Resolution Protein Structures using NMR Chemical Shift Tensors

Authors

Wylie, B.J., Sperling, L.J., Nieuwkoop, A.J., Franks, W.T., Oldfield, E., Rienstra, C.M.

Assembly

Ultra-high resolution protein structures using NMR chemical shift tensors

Entity

1. Ultra-high resolution protein structures using NMR chemical shift tensors (polymer, Thiol state: not present), 56 monomers, 6222.757 Da Detail

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Formula weight

6222.757 Da

Source organism

Streptococcus sp. 'group G'

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 100.0 %, Completeness (bb): 100.0 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	100.0 % (310 of 310)	100.0 % (248 of 248)	100.0 % (62 of 62)
Backbone	100.0 % (220 of 220)	100.0 % (164 of 164)	100.0 % (56 of 56)
Sidechain	100.0 % (142 of 142)	100.0 % (136 of 136)	100.0 % (6 of 6)
Aromatic	100.0 % (28 of 28)	100.0 % (27 of 27)	100.0 % (1 of 1)
Methyl	100.0 % (32 of 32)	100.0 % (32 of 32)

1. entity

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample

Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

LACS Plot; CA

Referencing offset: 0.18 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.18 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.27 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2LGI, Strand ID: A Detail

Release date

2011-12-01

Citation

Ultrahigh resolution protein structures using NMR chemical shift tensors
Wylie, B.J., Sperling, L.J., Nieuwkoop, A.J., Franks, W.TRENT., Oldfield, E., Rienstra, C.M.
Proc. Natl. Acad. Sci. U. S. A. (2011), 108, 16974-16979, PubMed 21969532 , DOI 10.1073/pnas.1103728108 , Abstract

Related entities 1. Ultra-high resolution protein structures using NMR chemical shift tensors, : 1 : 20 : 2 : 47 : 38 entities Detail

Interaction partners 1. Ultra-high resolution protein structures using NMR chemical shift tensors, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 11 experiments Detail

1 3D-NCA-{13C CST}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

2 3D-NCA-{1H-13C}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

3 3D-NCA-{13C CST}:{15N-13C}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

4 3D-NCA-1:1{13C CST}:{1H-13C}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

5 3D-NCA-2:1{13C CST}:{1H-13C}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

6 3D-NCA-3:1{13C CST}:{1H-13C}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

7 3D-NCA-{15N CST}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

8 3D-NCA-{1H-15N}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

9 3D-NCA-1:1{15N CST}:{1H-15N}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

10 3D-NCA-2:1{15N CST}:{1H-15N}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

11 3D-NCA-1:2{15N CST}:{1H-15N}

Instrument

Varian Infinity Plus - 500 MHz

Sample

State solid, Solvent system solid, Pressure 1 atm, Temperature 273 K, pH 5.5, Details 20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O

#	Name	Isotope labeling	Type	Concentration
1	GB1	[U-2-13C-glycerol; U-100% 15N]		20 mg
2	(4R)-2-Metylpentane-2,4-Diol	natural abundance		50 %
3	Isopropyl alcohol	natural abundance		25 %
4	GB1	natural abundance		25 mg/mL
5	sodium phosphate buffered H2O	natural abundance		50 mM

NMR combined restraints 9 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17810_2lgi.nef
Input source #2: Coordindates	2lgi.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Sequence alignments

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

--------10--------20--------30--------40--------50------
MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	56	0	0	100.0

Content subtype: combined_17810_2lgi.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	342		100.0 (chain: A, length: 56)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1310 (1)	undefined	100.0 (chain: A, length: 56)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	5917 (1)	undefined	100.0 (chain: A, length: 56)
3	Distance restraints	CNS/XPLOR_distance_constraints_6	OK	1392 (1)	noe	100.0 (chain: A, length: 56)
4	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	459 (1)	undefined	98.2 (chain: A, length: 56)
5	Distance restraints	CNS/XPLOR_distance_constraints_7	OK	746 (1)	undefined	100.0 (chain: A, length: 56)
6	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	60 (1)	hbond	96.4 (chain: A, length: 56)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_12	OK	102 (102)	.	100.0 (chain: A, length: 56)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%

--------10--------20--------30--------40--------50------
MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE

Total number of assignments
- ¹³C chemical shifts: 274
- ¹⁵N chemical shifts: 68

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	GLN	CD	180.44
3	TYR	CG	128.52
3	TYR	CZ	158.33
4	LYS	NZ	33.14
8	ASN	CG	176.55
10	LYS	NZ	33.13
13	LYS	NZ	31.33
15	GLU	CD	181.88
19	GLU	CD	182.18
22	ASP	CG	179.88
27	GLU	CD	181.73
28	LYS	NZ	32.57
30	PHE	CG	138.38
31	LYS	NZ	32.2
32	GLN	CD	180.04
33	TYR	CG	129.82
33	TYR	CZ	159.36
35	ASN	CG	176.11
36	ASP	CG	177.8
37	ASN	CG	176.88
40	ASP	CG	180.73
42	GLU	CD	181.82
43	TRP	CD2	129.71
43	TRP	CE2	138.49
43	TRP	CG	111.78
45	TYR	CG	127.79
45	TYR	CZ	157.53
46	ASP	CG	180.17
47	ASP	CG	179.84
50	LYS	NZ	33.86
52	PHE	CG	140.02
56	GLU	CD	183.2

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	248	248	100.0
¹⁵N chemical shifts	62	62	100.0

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	112	112	100.0
¹⁵N chemical shifts	56	56	100.0

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	136	136	100.0
¹⁵N chemical shifts	6	6	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	33	33	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	27	27	100.0
¹⁵N chemical shifts	1	1	100.0

Rotameric state of ILE , LEU, and VAL
Histogram of normalized assigned chemical shifts
Random coil index and derived parameters (S² and NMR RMSD)
- Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: undefined
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
- Total number of restraints: 1290
- Weight of restraints: 1.0 (1290)
- Potential type of restraints: square-well-parabolic (1290)
- Range of distance target values: 2.12, 3.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: undefined
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
  - Total number of restraints: 5869
  - Weight of restraints: 1.0 (5869)
  - Potential type of restraints: square-well-parabolic (5869)
  - Range of distance target values: 2.12, 5.12 (Å)
  - Histogram of distance target values
  - Histogram of discrepancy in distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_6
    - Status: OK
    - Experiment type: noe
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
    - Total number of restraints: 1387
    - Weight of restraints: 1.0 (1387)
    - Potential type of restraints: square-well-parabolic (1387)
    - Range of distance target values: 2.1, 6.25 (Å)
    - Histogram of distance target values
    - Histogram of discrepancy in distance target values
    - Distance restraints per residue
      - Chain_ID: A
    - Distance restraints on contact map
    - Saveframe: CNS/XPLOR_distance_constraints_4
      - Status: OK
      - Experiment type: undefined
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 98.2%
        --------10--------20--------30--------40--------50------ MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE ||||||||||||||||||||||| |||||||||||||||||||||||||||||||| MQYKLILNGKTLKGETTTEAVDA.TAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
      - Total number of restraints: 459
        Intra-residue restraints, i = j : 194
        Sequential restraints, | i - j | = 1 : 153
        Backbone-backbone: 86
        Backbone-side chain: 58
        Side chain-side chain: 9
        Medium range restraints, 1 < | i - j | < 5 : 35
        Backbone-backbone: 16
        Backbone-side chain: 15
        Side chain-side chain: 4
        Long range restraints, | i - j | >= 5 : 77
      - Weight of restraints: 1.0 (459)
        Intra-residue restraints, i = j : 1.0 (194)
        Sequential restraints, | i - j | = 1 : 1.0 (153)
        Backbone-backbone: 1.0 (86)
        Backbone-side chain: 1.0 (58)
        Side chain-side chain: 1.0 (9)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (35)
        Backbone-backbone: 1.0 (16)
        Backbone-side chain: 1.0 (15)
        Side chain-side chain: 1.0 (4)
        Long range restraints, | i - j | >= 5 : 1.0 (77)
      - Potential type of restraints: square-well-parabolic (459)
        Intra-residue restraints, i = j : square-well-parabolic (194)
        Sequential restraints, | i - j | = 1 : square-well-parabolic (153)
        Backbone-backbone: square-well-parabolic (86)
        Backbone-side chain: square-well-parabolic (58)
        Side chain-side chain: square-well-parabolic (9)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (35)
        Backbone-backbone: square-well-parabolic (16)
        Backbone-side chain: square-well-parabolic (15)
        Side chain-side chain: square-well-parabolic (4)
        Long range restraints, | i - j | >= 5 : square-well-parabolic (77)
      - Range of distance target values: 3.4, 4.6 (Å)
      - Histogram of distance target values
      - Histogram of discrepancy in distance target values
      - Distance restraints per residue
        Chain_ID: A
      - Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A
      - Saveframe: CNS/XPLOR_distance_constraints_7
        Status: OK
        Experiment type: undefined
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
        --------10--------20--------30--------40--------50------ MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE |||||||||||||||||||||||||||||||||||||||||||||||||||||||| MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
        Total number of restraints: 746
        Intra-residue restraints, i = j : 315
        Sequential restraints, | i - j | = 1 : 236
        Backbone-backbone: 84
        Backbone-side chain: 151
        Side chain-side chain: 1
        Medium range restraints, 1 < | i - j | < 5 : 60
        Backbone-backbone: 7
        Backbone-side chain: 43
        Side chain-side chain: 10
        Long range restraints, | i - j | >= 5 : 135
        Weight of restraints: 1.0 (746)
        Intra-residue restraints, i = j : 1.0 (315)
        Sequential restraints, | i - j | = 1 : 1.0 (236)
        Backbone-backbone: 1.0 (84)
        Backbone-side chain: 1.0 (151)
        Side chain-side chain: 1.0 (1)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (60)
        Backbone-backbone: 1.0 (7)
        Backbone-side chain: 1.0 (43)
        Side chain-side chain: 1.0 (10)
        Long range restraints, | i - j | >= 5 : 1.0 (135)
        Potential type of restraints: square-well-parabolic (746)
        Intra-residue restraints, i = j : square-well-parabolic (315)
        Sequential restraints, | i - j | = 1 : square-well-parabolic (236)
        Backbone-backbone: square-well-parabolic (84)
        Backbone-side chain: square-well-parabolic (151)
        Side chain-side chain: square-well-parabolic (1)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (60)
        Backbone-backbone: square-well-parabolic (7)
        Backbone-side chain: square-well-parabolic (43)
        Side chain-side chain: square-well-parabolic (10)
        Long range restraints, | i - j | >= 5 : square-well-parabolic (135)
        Range of distance target values: 1.08, 7.58 (Å)
        Histogram of distance target values
        Histogram of discrepancy in distance target values
        Distance restraints per residue
        Chain_ID: A
        Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A
        Saveframe: CNS/XPLOR_distance_constraints_5
        Status: OK
        Experiment type: hbond
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 96.4%
        --------10--------20--------30--------40--------50------ MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE ||||||||||||||| ||||||||||||||||||||||||||||||||||||||| .QYKLILNGKTLKGET.TEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
        Total number of restraints: 60
        Sequential restraints, | i - j | = 1 : 49
        Backbone-backbone: 49
        Medium range restraints, 1 < | i - j | < 5 : 11
        Backbone-backbone: 11
        Weight of restraints: 1.0 (60)
        Sequential restraints, | i - j | = 1 : 1.0 (49)
        Backbone-backbone: 1.0 (49)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (11)
        Backbone-backbone: 1.0 (11)
        Potential type of restraints: square-well-parabolic (60)
        Sequential restraints, | i - j | = 1 : square-well-parabolic (49)
        Backbone-backbone: square-well-parabolic (49)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (11)
        Backbone-backbone: square-well-parabolic (11)
        Range of distance target values: 2.0, 3.75 (Å)
        Histogram of distance target values
        Distance restraints per residue
        Chain_ID: A
        Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_12
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
- Total number of restraints: 102
- Total number of restraints per polymer type: 102
- Weight of restraints: 1.0 (102)
- Potential type of restraints: square-well-parabolic (102)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Chemical Shift Anisotropy, Chemical Shift Tensors, GB1, IMMUNOGLOBULIN BINDING DOMAIN OF STREPTOCOCCAL PROTEIN G, Solid-state NMR, TEDOR, Vector Angles