Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII
SQKVEKTVIK NETGTISISQ LNKNVWVHTE LGSFNGEAVP SNGLVLNTSK GLVLVDSSWD DKLTKELIEM VEKKFQKRVT DVIITHAHAD RIGGIKTLKE RGIKAHSTAL TAELAKKNGY EEPLGDLQTV TNLKFGNMKV ETFYPGKGHT EDNIVVWLPQ YNILVGGCLV KSTSAKDLGN VADAYVNEWS TSIENVLKRY RNINAVVPGH GEVGDKGLLL HTLDLLK
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | na | sing | 1:CYS168:SG | 2:ZN1:ZN |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 82.9 % (2183 of 2634) | 95.2 % (1295 of 1360) | 78.4 % (805 of 1027) | 33.6 % (83 of 247) |
Backbone | 75.7 % (1023 of 1352) | 97.4 % (457 of 469) | 73.5 % (486 of 661) | 36.0 % (80 of 222) |
Sidechain | 91.7 % (1365 of 1489) | 94.1 % (838 of 891) | 91.4 % (524 of 573) | 12.0 % (3 of 25) |
Aromatic | 80.8 % (126 of 156) | 96.2 % (75 of 78) | 68.9 % (51 of 74) | 0.0 % (0 of 4) |
Methyl | 99.3 % (300 of 302) | 99.3 % (150 of 151) | 99.3 % (150 of 151) |
1. BcII
SQKVEKTVIK NETGTISISQ LNKNVWVHTE LGSFNGEAVP SNGLVLNTSK GLVLVDSSWD DKLTKELIEM VEKKFQKRVT DVIITHAHAD RIGGIKTLKE RGIKAHSTAL TAELAKKNGY EEPLGDLQTV TNLKFGNMKV ETFYPGKGHT EDNIVVWLPQ YNILVGGCLV KSTSAKDLGN VADAYVNEWS TSIENVLKRY RNINAVVPGH GEVGDKGLLL HTLDLLKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcII | [U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | Zinc Chloride | natural abundance | 0.2 mM | |
4 | sodium chloride | natural abundance | 100 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 75.8 % (3994 of 5268) | 94.4 % (2568 of 2720) | 53.7 % (1103 of 2054) | 65.4 % (323 of 494) |
Backbone | 70.5 % (1906 of 2704) | 97.5 % (915 of 938) | 52.6 % (695 of 1322) | 66.7 % (296 of 444) |
Sidechain | 79.3 % (2361 of 2978) | 92.8 % (1653 of 1782) | 59.4 % (681 of 1146) | 54.0 % (27 of 50) |
Aromatic | 60.9 % (190 of 312) | 83.3 % (130 of 156) | 37.8 % (56 of 148) | 50.0 % (4 of 8) |
Methyl | 82.0 % (495 of 604) | 99.3 % (300 of 302) | 64.6 % (195 of 302) |
1. BcII
SQKVEKTVIK NETGTISISQ LNKNVWVHTE LGSFNGEAVP SNGLVLNTSK GLVLVDSSWD DKLTKELIEM VEKKFQKRVT DVIITHAHAD RIGGIKTLKE RGIKAHSTAL TAELAKKNGY EEPLGDLQTV TNLKFGNMKV ETFYPGKGHT EDNIVVWLPQ YNILVGGCLV KSTSAKDLGN VADAYVNEWS TSIENVLKRY RNINAVVPGH GEVGDKGLLL HTLDLLKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcII | [U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | Zinc Chloride | natural abundance | 0.2 mM | |
4 | sodium chloride | natural abundance | 100 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcII | [U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | Zinc Chloride | natural abundance | 0.2 mM | |
4 | sodium chloride | natural abundance | 100 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance DRX 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance DRX 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz Bruker Avance DRX 600 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcII | [U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | Zinc Chloride | natural abundance | 0.2 mM | |
4 | sodium chloride | natural abundance | 100 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz Varian INOVA 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance DRX 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | BcII | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | MES | natural abundance | 20 mM | |
9 | Zinc Chloride | natural abundance | 0.2 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_19047_2m5c.nef |
Input source #2: Coordindates | 2m5c.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 | True (see coodinates for details) |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Error |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:168:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:149:HIS:NE2 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:90:ASP:OD2 | 2:2:ZN:ZN | unknown | unknown | n/a |
1:86:HIS:NE2 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:88:HIS:ND1 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:210:HIS:NE2 | 2:2:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | ZN | ZINC ION | Distance restraints |
B | 2 | ZN | ZINC ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKE -------110-------120-------130-------140-------150-------160-------170-------180-------190-------200 RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY -------210-------220------- RNINAVVPGHGEVGDKGLLLHTLDLLK ||||||||||||||||||||||||||| RNINAVVPGHGEVGDKGLLLHTLDLLK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 227 | 0 | 0 | 100.0 |
Content subtype: combined_19047_2m5c.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||| ..KVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVE.KFQKRVTDVIITHAHADRIGGIKTLKE -------110-------120-------130-------140-------150-------160-------170-------180-------190-------200 RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY -------210-------220------- RNINAVVPGHGEVGDKGLLLHTLDLLK ||||||||||||||||||||||||||| RNINAVVPGHGEVGDKGLLLHTLDLLK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
28 | HIS | HE2 | 10.686 |
29 | THR | HG1 | 4.777 |
48 | THR | HG1 | 5.654 |
58 | SER | HG | 6.438 |
80 | THR | HG1 | 6.258 |
108 | THR | HG1 | 6.686 |
192 | SER | HG | 5.278 |
222 | THR | HG1 | 5.319 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1360 | 1270 | 93.4 |
13C chemical shifts | 1027 | 710 | 69.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 469 | 453 | 96.6 |
13C chemical shifts | 454 | 202 | 44.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 891 | 817 | 91.7 |
13C chemical shifts | 573 | 508 | 88.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 153 | 152 | 99.3 |
13C chemical shifts | 153 | 152 | 99.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 78 | 75 | 96.2 |
13C chemical shifts | 74 | 51 | 68.9 |
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .QKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKE -------110-------120-------130-------140-------150-------160-------170-------180-------190-------200 RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY -------210-------220------- RNINAVVPGHGEVGDKGLLLHTLDLLK ||||||||||||||||||||||||||| RNINAVVPGHGEVGDKGLLLHTLDLLK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
29 | THR | HG1 | 4.772 |
48 | THR | HG1 | 5.661 |
58 | SER | HG | 6.462 |
80 | THR | HG1 | 6.28 |
108 | THR | HG1 | 6.718 |
192 | SER | HG | 5.303 |
222 | THR | HG1 | 5.316 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1360 | 1238 | 91.0 |
15N chemical shifts | 252 | 235 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 469 | 454 | 96.8 |
15N chemical shifts | 222 | 211 | 95.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 891 | 784 | 88.0 |
15N chemical shifts | 30 | 24 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 153 | 151 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 78 | 52 | 66.7 |
15N chemical shifts | 4 | 4 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..KVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKE -------110-------120-------130-------140-------150-------160-------170-------180-------190-------200 RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| RGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRY -------210-------220------- RNINAVVPGHGEVGDKGLLLHTLDLLK ||||||||||||||||||||||||||| RNINAVVPGHGEVGDKGLLLHTLDLLK