Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans:Nosiheptide in Complex with TipAS
MGINLTPEEK FEVFGDFDPD QYEEEVRERW GNTDAYRQSK EKTASYTKED WQRIQDEADE LTRRFVALMD AGEPADSEGA MDAAEDHRQG IARNHYDCGY EMHTCLGEMY VSDERFTRNI DAAKPGLAAY MRDAILANAV RHTP
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 95.1 % (1571 of 1652) | 95.9 % (825 of 860) | 93.9 % (599 of 638) | 95.5 % (147 of 154) |
Backbone | 95.6 % (834 of 872) | 97.7 % (291 of 298) | 93.8 % (405 of 432) | 97.2 % (138 of 142) |
Sidechain | 94.6 % (868 of 918) | 95.0 % (534 of 562) | 94.5 % (325 of 344) | 75.0 % (9 of 12) |
Aromatic | 98.6 % (144 of 146) | 98.6 % (72 of 73) | 98.6 % (70 of 71) | 100.0 % (2 of 2) |
Methyl | 95.7 % (111 of 116) | 96.6 % (56 of 58) | 94.8 % (55 of 58) |
1. TipAS
MGINLTPEEK FEVFGDFDPD QYEEEVRERW GNTDAYRQSK EKTASYTKED WQRIQDEADE LTRRFVALMD AGEPADSEGA MDAAEDHRQG IARNHYDCGY EMHTCLGEMY VSDERFTRNI DAAKPGLAAY MRDAILANAV RHTP2. nosiheptide
SXTXXXXCXXXSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15 N labeled TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TipAS | [U-98% 15N] | 1 mM | |
2 | nosiheptide | natural abundance | 2 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 w/v | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS, nosiheptide in Deuterium
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
14 | nosiheptide | natural abundance | 2 mM | |
15 | potassium phosphate | natural abundance | 50 mM | |
16 | sodium azide | natural abundance | 0.02 w/v | |
17 | D2O | natural abundance | 100 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS, nosiheptide, in Pf1 phage
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
18 | TipAS | [U-99% 13C; U-99% 15N] | 0.8 mM | |
19 | nosiheptide | natural abundance | 1.6 mM | |
20 | potassium phosphate | natural abundance | 10 mM | |
21 | Pf1 phage | natural abundance | 10 mg/mL | |
22 | H2O | natural abundance | 95 % | |
23 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15 N labeled TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TipAS | [U-98% 15N] | 1 mM | |
2 | nosiheptide | natural abundance | 2 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 w/v | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, Details 13C-15N TipAS, nosiheptide in Deuterium
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
14 | nosiheptide | natural abundance | 2 mM | |
15 | potassium phosphate | natural abundance | 50 mM | |
16 | sodium azide | natural abundance | 0.02 w/v | |
17 | D2O | natural abundance | 100 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, Details 13C-15N TipAS, nosiheptide in Deuterium
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
14 | nosiheptide | natural abundance | 2 mM | |
15 | potassium phosphate | natural abundance | 50 mM | |
16 | sodium azide | natural abundance | 0.02 w/v | |
17 | D2O | natural abundance | 100 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15 N labeled TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TipAS | [U-98% 15N] | 1 mM | |
2 | nosiheptide | natural abundance | 2 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 w/v | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15 N labeled TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TipAS | [U-98% 15N] | 1 mM | |
2 | nosiheptide | natural abundance | 2 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 w/v | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, Details 13C-15N TipAS, nosiheptide in Deuterium
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
14 | nosiheptide | natural abundance | 2 mM | |
15 | potassium phosphate | natural abundance | 50 mM | |
16 | sodium azide | natural abundance | 0.02 w/v | |
17 | D2O | natural abundance | 100 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, Details 13C-15N TipAS, nosiheptide in Deuterium
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
14 | nosiheptide | natural abundance | 2 mM | |
15 | potassium phosphate | natural abundance | 50 mM | |
16 | sodium azide | natural abundance | 0.02 w/v | |
17 | D2O | natural abundance | 100 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, Details 13C-15N TipAS, nosiheptide in Deuterium
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
14 | nosiheptide | natural abundance | 2 mM | |
15 | potassium phosphate | natural abundance | 50 mM | |
16 | sodium azide | natural abundance | 0.02 w/v | |
17 | D2O | natural abundance | 100 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 800 MHz TCI probe head
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, Details 13C-15N TipAS, nosiheptide in Deuterium
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
14 | nosiheptide | natural abundance | 2 mM | |
15 | potassium phosphate | natural abundance | 50 mM | |
16 | sodium azide | natural abundance | 0.02 w/v | |
17 | D2O | natural abundance | 100 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS, nosiheptide, in Pf1 phage
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
18 | TipAS | [U-99% 13C; U-99% 15N] | 0.8 mM | |
19 | nosiheptide | natural abundance | 1.6 mM | |
20 | potassium phosphate | natural abundance | 10 mM | |
21 | Pf1 phage | natural abundance | 10 mg/mL | |
22 | H2O | natural abundance | 95 % | |
23 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS, nosiheptide, in Pf1 phage
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
18 | TipAS | [U-99% 13C; U-99% 15N] | 0.8 mM | |
19 | nosiheptide | natural abundance | 1.6 mM | |
20 | potassium phosphate | natural abundance | 10 mM | |
21 | Pf1 phage | natural abundance | 10 mg/mL | |
22 | H2O | natural abundance | 95 % | |
23 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz TXI probe head
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N TipAS in complex with nosiheptide
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | TipAS | [U-99% 13C; U-99% 15N] | 1 mM | |
8 | nosiheptide | natural abundance | 2 mM | |
9 | potassium phosphate | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 w/v | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19422_2mc0.nef |
Input source #2: Coordindates | 2mc0.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) |
---|---|---|---|---|
2:1:SER:C | 2:2:BB9:N | unknown | unknown | n/a |
2:2:BB9:C | 2:3:THR:N | unknown | unknown | n/a |
2:3:THR:C | 2:4:DBU:N | unknown | unknown | n/a |
2:4:DBU:C | 2:5:BB9:N | unknown | unknown | n/a |
2:5:BB9:C | 2:6:3GL:N | unknown | unknown | n/a |
2:6:3GL:C | 2:7:BB9:N | unknown | unknown | n/a |
2:7:BB9:C | 2:8:CYS:N | unknown | unknown | n/a |
2:8:CYS:C | 2:9:BB9:N | unknown | unknown | n/a |
2:9:BB9:C | 2:10:MH6:N | unknown | unknown | n/a |
2:10:MH6:C | 2:11:BB9:N | unknown | unknown | n/a |
2:11:BB9:C | 2:12:ALA:N | unknown | unknown | n/a |
2:12:ALA:C | 2:13:NH2:N | unknown | unknown | n/a |
2:1:SER:CB | 2:10:MH6:CB | unknown | unknown | n/a |
2:1:SER:CA | 2:9:BB9:C | unknown | unknown | n/a |
2:6:3GL:OE1 | 3:1:NO1:CF | unknown | unknown | n/a |
2:6:3GL:C | 2:7:BB9:SG | unknown | unknown | n/a |
2:8:CYS:C | 2:9:BB9:SG | unknown | unknown | n/a |
2:10:MH6:C | 2:11:BB9:SG | unknown | unknown | n/a |
2:1:SER:C | 2:2:BB9:SG | unknown | unknown | n/a |
2:4:DBU:C | 2:5:BB9:SG | unknown | unknown | n/a |
2:8:CYS:SG | 3:1:NO1:C | unknown | unknown | n/a |
1:105:CYS:SG | 2:12:ALA:CB | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 502 | BB9 | (2Z)-2-amino-3-sulfanylprop-2-enoic acid | Assigned chemical shifts, Coordinates |
B | 504 | DBU | (2Z)-2-AMINOBUT-2-ENOIC ACID | Assigned chemical shifts, Coordinates |
B | 505 | BB9 | (2Z)-2-amino-3-sulfanylprop-2-enoic acid | Assigned chemical shifts, Coordinates |
B | 506 | 3GL | (2S,4S)-2-amino-4-hydroxy-pentanedioic acid | Assigned chemical shifts, Coordinates |
B | 507 | BB9 | (2Z)-2-amino-3-sulfanylprop-2-enoic acid | Assigned chemical shifts, Coordinates |
B | 509 | BB9 | (2Z)-2-amino-3-sulfanylprop-2-enoic acid | Assigned chemical shifts, Coordinates |
B | 510 | MH6 | 3-hydroxy-2-iminopropanoic acid | Coordinates |
B | 511 | BB9 | (2Z)-2-amino-3-sulfanylprop-2-enoic acid | Assigned chemical shifts, Coordinates |
B | 513 | NH2 | AMINO GROUP | Coordinates |
C | 1 | NO1 | 4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid | Assigned chemical shifts |
Sequence alignments
110-----120-------130-------140-------150-------160-------170-------180-------190-------200-------21 MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 0-------220-------230-------240-------250--- EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP |||||||||||||||||||||||||||||||||||||||||||| EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP -------110-------120-------130-------140----
-------510--- SXTXXXXCXXXAX ||||||||||||| SXTXXXXCXXXAX --------10---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 144 | 0 | 0 | 100.0 |
B | B | 13 | 0 | 0 | 100.0 |
Content subtype: combined_19422_2mc0.nef
Assigned chemical shifts
110-----120-------130-------140-------150-------160-------170-------180-------190-------200-------21 MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY 0-------220-------230-------240-------250--- EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP |||||||||||||||||||||||||||||||||||||||||||| EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP
- X | X
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
138 | ARG | HH11 | 7.306 |
138 | ARG | HH21 | 6.276 |
173 | ARG | HH11 | 6.577 |
173 | ARG | HH21 | 6.514 |
202 | ARG | HH11 | 6.84 |
202 | ARG | HH21 | 6.546 |
212 | HIS | HE2 | 11.623 |
212 | HIS | NE2 | 187.999 |
241 | ARG | HH21 | 7.278 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 848 | 819 | 96.6 |
13C chemical shifts | 628 | 600 | 95.5 |
15N chemical shifts | 163 | 152 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 292 | 290 | 99.3 |
13C chemical shifts | 288 | 275 | 95.5 |
15N chemical shifts | 139 | 138 | 99.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 556 | 529 | 95.1 |
13C chemical shifts | 340 | 325 | 95.6 |
15N chemical shifts | 24 | 14 | 58.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 61 | 96.8 |
13C chemical shifts | 63 | 59 | 93.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 73 | 71 | 97.3 |
13C chemical shifts | 71 | 69 | 97.2 |
15N chemical shifts | 2 | 2 | 100.0 |
Comp_index_ID | Comp_ID |
---|---|
1 | NO1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Covalent bonds
Distance restraints
110-----120-------130-------140-------150-------160-------170-------180-------190-------200-------21 MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY 0-------220-------230-------240-------250--- EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP |||||||||||||||||||||||||||||||||||||||||||| EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP
110-----120-------130-------140-------150-------160-------170-------180-------190-------200-------21 MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY ||| ||| |||||||||| ||||||||||| ||||||||||||||||||||||| |||||||||||||| | ......PEE.FEV......DQYEEEVRER....DAYRQSKEKTA...KEDWQRIQDEADELTRRFVALMD........GAMDAAEDHRQGIA.......Y 110-----120-------130-------140-------150-------160-------170-------180-------190-------200-------21 0-------220-------230-------240-------250--- EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP ||||||||| |||||||| |||||||||||||| EMHTCLGEM.....RFTRNIDA.....AAYMRDAILANAVR 0-------220-------230-------240-------250
Dihedral angle restraints
110-----120-------130-------140-------150-------160-------170-------180-------190-------200-------21 MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY 0-------220-------230-------240-------250--- EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP |||||||||||||||||||||||||||||||||||||||||||| EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP