1H, 13C, and 15N assignments of cataract-related variant gamma-S-G18V crystallin
GSKTGTKITF YEDKNFQVRR YDCDCDCADF HTYLSRCNSI KVEGGTWAVY ERPNFAGYMY ILPQGEYPEY QRWMGLNDRL SSCRAVHLPS GGQYKIQIFE KGDFSGQMYE TTEDCPSIME QFHMREIHSC KVLEGVWIFY ELPNYRGRQY LLDKKEYRKP IDWGAASPAV QSFRRIVE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.2 % (1830 of 2149) | 84.7 % (955 of 1127) | 84.8 % (707 of 834) | 89.4 % (168 of 188) |
Backbone | 91.1 % (958 of 1052) | 92.3 % (334 of 362) | 91.0 % (473 of 520) | 88.8 % (151 of 170) |
Sidechain | 81.6 % (1029 of 1261) | 81.2 % (621 of 765) | 81.8 % (391 of 478) | 94.4 % (17 of 18) |
Aromatic | 55.3 % (147 of 266) | 57.1 % (76 of 133) | 51.9 % (67 of 129) | 100.0 % (4 of 4) |
Methyl | 94.9 % (129 of 136) | 95.6 % (65 of 68) | 94.1 % (64 of 68) |
1. gamma-S-G18V
GSKTGTKITF YEDKNFQVRR YDCDCDCADF HTYLSRCNSI KVEGGTWAVY ERPNFAGYMY ILPQGEYPEY QRWMGLNDRL SSCRAVHLPS GGQYKIQIFE KGDFSGQMYE TTEDCPSIME QFHMREIHSC KVLEGVWIFY ELPNYRGRQY LLDKKEYRKP IDWGAASPAV QSFRRIVESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 49.0 % (2104 of 4298) | 48.3 % (1088 of 2254) | 48.4 % (807 of 1668) | 55.6 % (209 of 376) |
Backbone | 54.7 % (1151 of 2104) | 55.5 % (402 of 724) | 53.8 % (559 of 1040) | 55.9 % (190 of 340) |
Sidechain | 45.1 % (1137 of 2522) | 44.9 % (687 of 1530) | 45.1 % (431 of 956) | 52.8 % (19 of 36) |
Aromatic | 31.6 % (168 of 532) | 33.5 % (89 of 266) | 29.1 % (75 of 258) | 50.0 % (4 of 8) |
Methyl | 48.9 % (133 of 272) | 49.3 % (67 of 136) | 48.5 % (66 of 136) |
1. gamma-S-G18V
GSKTGTKITF YEDKNFQVRR YDCDCDCADF HTYLSRCNSI KVEGGTWAVY ERPNFAGYMY ILPQGEYPEY QRWMGLNDRL SSCRAVHLPS GGQYKIQIFE KGDFSGQMYE TTEDCPSIME QFHMREIHSC KVLEGVWIFY ELPNYRGRQY LLDKKEYRKP IDWGAASPAV QSFRRIVESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 4.5, Details pH 4.5 acetate buffer
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gamma-S-G18V | [U-100% 13C; U-100% 15N] | 1.50 mM | |
2 | acetic acid | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.05 % | |
4 | D2O | [U-2H] | 10 % | |
5 | TSP | [2,2,3,3-d4] | 2 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_17582_2m3u.nef |
Input source #2: Coordindates | 2m3u.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
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE -------110-------120-------130-------140-------150-------160-------170-------- KGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| KGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 178 | 0 | 0 | 100.0 |
Content subtype: combined_17582_2m3u.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||| GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGY.YILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE -------110-------120-------130-------140-------150-------160-------170-------- KGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE ||||||||||||||||||||||||||||||| |||||||||||||||||||| ||||||||||||||||||||| KGDFSGQMYETTEDCPSIMEQFHMREIHSCK.LEGVWIFYELPNYRGRQYLL.....RKPIDWGAASPAVQSFRRIVE
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
15 | ASN | CG | 177.839 |
17 | GLN | CD | 180.863 |
54 | ASN | CG | 178.106 |
64 | GLN | CD | 180.336 |
71 | GLN | CD | 179.625 |
93 | GLN | CD | 180.51 |
107 | GLN | CD | 180.06 |
121 | GLN | CD | 179.153 |
144 | ASN | CG | 178.186 |
149 | GLN | CD | 178.893 |
171 | GLN | CD | 180.306 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1127 | 941 | 83.5 |
13C chemical shifts | 834 | 699 | 83.8 |
15N chemical shifts | 201 | 178 | 88.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 362 | 329 | 90.9 |
13C chemical shifts | 356 | 313 | 87.9 |
15N chemical shifts | 170 | 148 | 87.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 765 | 612 | 80.0 |
13C chemical shifts | 478 | 386 | 80.8 |
15N chemical shifts | 31 | 30 | 96.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 73 | 69 | 94.5 |
13C chemical shifts | 73 | 68 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 133 | 72 | 54.1 |
13C chemical shifts | 129 | 65 | 50.4 |
15N chemical shifts | 4 | 4 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||| GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGY.YILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE -------110-------120-------130-------140-------150-------160-------170-------- KGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE ||||||||||||||||||||||||||||||| |||||||||||||||||||| | ||||||||||||||||||||||| KGDFSGQMYETTEDCPSIMEQFHMREIHSCK.LEGVWIFYELPNYRGRQYLL.K.EYRKPIDWGAASPAVQSFRRIVE
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||| ....GTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSG..YKIQIFE -------110-------120-------130-------140-------150-------160-------170-------- KGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE ||||||||||||||||||||||||||||| |||||||||||||||||||| ||||||||| ||||||||||| KGDFSGQMYETTEDCPSIMEQFHMREIHS...LEGVWIFYELPNYRGRQYLL.....RKPIDWGAA.PAVQSFRRIVE
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSKTGTKITFYEDKNFQVRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFE ||||||||||||| |||| ||||||| ||||||||||||| |||||||||| | ||| || |||| ||||||| |||||||||||| ||||| || || .SKTGTKITFYEDK.FQVR.YDCDCDC.DFHTYLSRCNSIK.EGGTWAVYER.N.AGY..IL.QGEY.EYQRWMG.NDRLSSCRAVHL.SGGQY.IQ.FE -------110-------120-------130-------140-------150-------160-------170-------- KGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE || |||||||||||| |||||||||||||| | |||| | ||||| || | ||||||| |||||||||| KG.FSGQMYETTEDC.SIMEQFHMREIHSC...E..WIFY.L.NYRGR.YL.......K.IDWGAAS.AVQSFRRIVE