NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
517415 |
2kso   |
cing | 1-original | 5 | STAR | chemical shift |
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Details
1 ? 14 THR H H 1 7.56 0.005 ? 1 ? ?
2 ? 14 THR N N 15 106.04 0.005 ? 1 ? ?
3 ? 15 VAL H H 1 8.95 0.005 ? 1 ? ?
4 ? 15 VAL N N 15 121.68 0.005 ? 1 ? ?
5 ? 16 SER H H 1 8.58 0.005 ? 1 ? ?
6 ? 16 SER N N 15 113.47 0.005 ? 1 ? ?
7 ? 17 GLU H H 1 8.16 0.005 ? 1 ? ?
8 ? 17 GLU N N 15 122.09 0.005 ? 1 ? ?
9 ? 18 TRP H H 1 7.54 0.005 ? 1 ? ?
10 ? 18 TRP N N 15 121.19 0.005 ? 1 ? ?
11 ? 19 LEU H H 1 8.38 0.005 ? 1 ? ?
12 ? 19 LEU N N 15 120.00 0.005 ? 1 ? ?
13 ? 20 GLU H H 1 8.41 0.005 ? 1 ? ?
14 ? 20 GLU N N 15 119.05 0.005 ? 1 ? ?
15 ? 21 SER H H 1 7.55 0.005 ? 1 ? ?
16 ? 21 SER N N 15 117.56 0.005 ? 1 ? ?
17 ? 22 ILE H H 1 6.71 0.005 ? 1 ? ?
18 ? 22 ILE N N 15 113.24 0.005 ? 1 ? ?
19 ? 23 LYS H H 1 7.80 0.005 ? 1 ? ?
20 ? 23 LYS N N 15 115.59 0.005 ? 1 ? ?
21 ? 24 MET H H 1 8.07 0.005 ? 1 ? ?
22 ? 24 MET N N 15 114.85 0.005 ? 1 ? ?
23 ? 25 GLN H H 1 9.48 0.005 ? 1 ? ?
24 ? 25 GLN N N 15 120.27 0.005 ? 1 ? ?
25 ? 26 GLN H H 1 9.64 0.005 ? 1 ? ?
26 ? 26 GLN N N 15 123.70 0.005 ? 1 ? ?
27 ? 27 TYR H H 1 8.07 0.005 ? 1 ? ?
28 ? 27 TYR N N 15 119.27 0.005 ? 1 ? ?
29 ? 28 THR H H 1 8.05 0.005 ? 1 ? ?
30 ? 28 THR N N 15 119.14 0.005 ? 1 ? ?
31 ? 29 GLU H H 1 9.10 0.005 ? 1 ? ?
32 ? 29 GLU N N 15 119.36 0.005 ? 1 ? ?
33 ? 30 HIS H H 1 8.67 0.005 ? 1 ? ?
34 ? 30 HIS N N 15 120.44 0.005 ? 1 ? ?
35 ? 31 PHE H H 1 8.29 0.005 ? 1 ? ?
36 ? 31 PHE N N 15 117.86 0.005 ? 1 ? ?
37 ? 32 MET H H 1 8.51 0.005 ? 1 ? ?
38 ? 32 MET N N 15 116.91 0.005 ? 1 ? ?
39 ? 33 ALA H H 1 9.03 0.005 ? 1 ? ?
40 ? 33 ALA N N 15 122.46 0.005 ? 1 ? ?
41 ? 34 ALA H H 1 7.16 0.005 ? 1 ? ?
42 ? 34 ALA N N 15 116.48 0.005 ? 1 ? ?
43 ? 35 GLY H H 1 7.87 0.005 ? 1 ? ?
44 ? 35 GLY N N 15 104.64 0.005 ? 1 ? ?
45 ? 36 TYR H H 1 8.48 0.005 ? 1 ? ?
46 ? 36 TYR N N 15 123.24 0.005 ? 1 ? ?
47 ? 37 THR H H 1 7.48 0.005 ? 1 ? ?
48 ? 37 THR N N 15 104.87 0.005 ? 1 ? ?
49 ? 38 ALA H H 1 7.57 0.005 ? 1 ? ?
50 ? 38 ALA N N 15 122.40 0.005 ? 1 ? ?
51 ? 39 ILE H H 1 9.47 0.005 ? 1 ? ?
52 ? 39 ILE N N 15 126.16 0.005 ? 1 ? ?
53 ? 40 GLU H H 1 9.54 0.005 ? 1 ? ?
54 ? 40 GLU N N 15 116.85 0.005 ? 1 ? ?
55 ? 41 LYS H H 1 7.31 0.005 ? 1 ? ?
56 ? 41 LYS N N 15 114.81 0.005 ? 1 ? ?
57 ? 42 VAL H H 1 7.73 0.005 ? 1 ? ?
58 ? 42 VAL N N 15 118.38 0.005 ? 1 ? ?
59 ? 43 VAL H H 1 7.45 0.005 ? 1 ? ?
60 ? 43 VAL N N 15 108.41 0.005 ? 1 ? ?
61 ? 44 GLN H H 1 7.19 0.005 ? 1 ? ?
62 ? 44 GLN N N 15 116.41 0.005 ? 1 ? ?
63 ? 45 MET H H 1 7.92 0.005 ? 1 ? ?
64 ? 45 MET N N 15 120.57 0.005 ? 1 ? ?
65 ? 46 THR H H 1 9.51 0.005 ? 1 ? ?
66 ? 46 THR N N 15 112.66 0.005 ? 1 ? ?
67 ? 47 ASN H H 1 9.01 0.005 ? 1 ? ?
68 ? 47 ASN N N 15 118.60 0.005 ? 1 ? ?
69 ? 48 ASP H H 1 8.21 0.005 ? 1 ? ?
70 ? 48 ASP N N 15 118.59 0.005 ? 1 ? ?
71 ? 49 ASP H H 1 7.77 0.005 ? 1 ? ?
72 ? 49 ASP N N 15 120.73 0.005 ? 1 ? ?
73 ? 50 ILE H H 1 7.42 0.005 ? 1 ? ?
74 ? 50 ILE N N 15 118.30 0.005 ? 1 ? ?
75 ? 51 LYS H H 1 7.11 0.005 ? 1 ? ?
76 ? 51 LYS N N 15 115.66 0.005 ? 1 ? ?
77 ? 52 ARG H H 1 8.22 0.005 ? 1 ? ?
78 ? 52 ARG N N 15 121.31 0.005 ? 1 ? ?
79 ? 53 ILE H H 1 7.60 0.005 ? 1 ? ?
80 ? 53 ILE N N 15 110.15 0.005 ? 1 ? ?
81 ? 54 GLY H H 1 7.58 0.005 ? 1 ? ?
82 ? 54 GLY N N 15 104.99 0.005 ? 1 ? ?
83 ? 55 VAL H H 1 7.12 0.005 ? 1 ? ?
84 ? 55 VAL N N 15 120.65 0.005 ? 1 ? ?
85 ? 56 ARG H H 1 8.65 0.005 ? 1 ? ?
86 ? 56 ARG N N 15 126.88 0.005 ? 1 ? ?
87 ? 57 LEU H H 1 7.73 0.005 ? 1 ? ?
88 ? 57 LEU N N 15 120.37 0.005 ? 1 ? ?
89 ? 59 GLY H H 1 8.61 0.005 ? 1 ? ?
90 ? 59 GLY N N 15 102.30 0.005 ? 1 ? ?
91 ? 60 HIS H H 1 6.86 0.005 ? 1 ? ?
92 ? 60 HIS N N 15 119.06 0.005 ? 1 ? ?
93 ? 61 GLN H H 1 8.23 0.005 ? 1 ? ?
94 ? 61 GLN N N 15 118.29 0.005 ? 1 ? ?
95 ? 62 LYS H H 1 8.37 0.005 ? 1 ? ?
96 ? 62 LYS N N 15 115.76 0.005 ? 1 ? ?
97 ? 63 ARG H H 1 7.01 0.005 ? 1 ? ?
98 ? 63 ARG N N 15 119.71 0.005 ? 1 ? ?
99 ? 64 ILE H H 1 7.95 0.005 ? 1 ? ?
100 ? 64 ILE N N 15 117.36 0.005 ? 1 ? ?
101 ? 65 ALA H H 1 8.54 0.005 ? 1 ? ?
102 ? 65 ALA N N 15 122.27 0.005 ? 1 ? ?
103 ? 66 TYR H H 1 8.91 0.005 ? 1 ? ?
104 ? 66 TYR N N 15 117.23 0.005 ? 1 ? ?
105 ? 67 SER H H 1 7.87 0.005 ? 1 ? ?
106 ? 67 SER N N 15 115.14 0.005 ? 1 ? ?
107 ? 68 LEU H H 1 8.89 0.005 ? 1 ? ?
108 ? 68 LEU N N 15 121.05 0.005 ? 1 ? ?
109 ? 69 LEU H H 1 7.70 0.005 ? 1 ? ?
110 ? 69 LEU N N 15 118.26 0.005 ? 1 ? ?
111 ? 70 GLY H H 1 7.65 0.005 ? 1 ? ?
112 ? 70 GLY N N 15 105.38 0.005 ? 1 ? ?
113 ? 71 LEU H H 1 7.98 0.005 ? 1 ? ?
114 ? 71 LEU N N 15 122.93 0.005 ? 1 ? ?
115 ? 72 LYS H H 1 8.33 0.005 ? 1 ? ?
116 ? 72 LYS N N 15 118.00 0.005 ? 1 ? ?
117 ? 73 ASP H H 1 7.68 0.005 ? 1 ? ?
118 ? 73 ASP N N 15 117.46 0.005 ? 1 ? ?
119 ? 74 GLN H H 1 7.98 0.005 ? 1 ? ?
120 ? 74 GLN N N 15 118.29 0.005 ? 1 ? ?
121 ? 75 VAL H H 1 8.06 0.005 ? 1 ? ?
122 ? 75 VAL N N 15 118.25 0.005 ? 1 ? ?
123 ? 76 ASN H H 1 8.35 0.005 ? 1 ? ?
124 ? 76 ASN N N 15 119.60 0.005 ? 1 ? ?
125 ? 77 THR H H 1 8.08 0.005 ? 1 ? ?
126 ? 77 THR N N 15 113.90 0.005 ? 1 ? ?
127 ? 78 VAL H H 1 8.17 0.005 ? 1 ? ?
128 ? 78 VAL N N 15 120.99 0.005 ? 1 ? ?
129 ? 79 GLY H H 1 8.39 0.005 ? 1 ? ?
130 ? 79 GLY N N 15 111.57 0.005 ? 1 ? ?
131 ? 80 ILE H H 1 8.03 0.005 ? 1 ? ?
132 ? 80 ILE N N 15 121.35 0.005 ? 1 ? ?
133 ? 82 ILE H H 1 7.83 0.005 ? 1 ? ?
134 ? 82 ILE N N 15 125.39 0.005 ? 1 ? ?
stop_
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Details
1 ? 28 GLY H H 1 8.13 0.005 ? 1 ? ?
2 ? 28 GLY N N 15 105.31 0.005 ? 1 ? ?
3 ? 30 SER H H 1 8.40 0.005 ? 1 ? ?
4 ? 30 SER N N 15 112.58 0.005 ? 1 ? ?
5 ? 31 ALA H H 1 7.95 0.005 ? 1 ? ?
6 ? 31 ALA N N 15 120.53 0.005 ? 1 ? ?
7 ? 33 LEU H H 1 8.53 0.005 ? 1 ? ?
8 ? 33 LEU N N 15 115.27 0.005 ? 1 ? ?
9 ? 34 ARG H H 1 8.08 0.005 ? 1 ? ?
10 ? 34 ARG N N 15 117.34 0.005 ? 1 ? ?
11 ? 35 ALA H H 1 7.75 0.005 ? 1 ? ?
12 ? 35 ALA N N 15 120.23 0.005 ? 1 ? ?
13 ? 36 ILE H H 1 6.77 0.005 ? 1 ? ?
14 ? 36 ILE N N 15 105.16 0.005 ? 1 ? ?
15 ? 37 GLY H H 1 7.51 0.005 ? 1 ? ?
16 ? 37 GLY N N 15 107.19 0.005 ? 1 ? ?
17 ? 38 LEU H H 1 7.95 0.005 ? 1 ? ?
18 ? 38 LEU N N 15 117.18 0.005 ? 1 ? ?
19 ? 39 GLU H H 1 9.82 0.005 ? 1 ? ?
20 ? 39 GLU N N 15 121.11 0.005 ? 1 ? ?
21 ? 40 ARG H H 1 8.52 0.005 ? 1 ? ?
22 ? 40 ARG N N 15 119.26 0.005 ? 1 ? ?
23 ? 42 GLU H H 1 7.77 0.005 ? 1 ? ?
24 ? 42 GLU N N 15 119.68 0.005 ? 1 ? ?
25 ? 43 GLU H H 1 8.66 0.005 ? 1 ? ?
26 ? 43 GLU N N 15 115.47 0.005 ? 1 ? ?
27 ? 44 GLY H H 1 8.60 0.005 ? 1 ? ?
28 ? 44 GLY N N 15 105.25 0.005 ? 1 ? ?
29 ? 46 VAL H H 1 8.83 0.005 ? 1 ? ?
30 ? 46 VAL N N 15 119.63 0.005 ? 1 ? ?
31 ? 47 HIS H H 1 9.03 0.005 ? 1 ? ?
32 ? 47 HIS N N 15 117.61 0.005 ? 1 ? ?
33 ? 48 ASN H H 1 7.33 0.005 ? 1 ? ?
34 ? 48 ASN N N 15 113.37 0.005 ? 1 ? ?
35 ? 49 GLY H H 1 7.95 0.005 ? 1 ? ?
36 ? 49 GLY N N 15 103.93 0.005 ? 1 ? ?
37 ? 50 TRP H H 1 7.95 0.005 ? 1 ? ?
38 ? 50 TRP N N 15 122.04 0.005 ? 1 ? ?
39 ? 51 ASP H H 1 7.89 0.005 ? 1 ? ?
40 ? 51 ASP N N 15 115.17 0.005 ? 1 ? ?
41 ? 52 ASP H H 1 7.67 0.005 ? 1 ? ?
42 ? 52 ASP N N 15 116.23 0.005 ? 1 ? ?
43 ? 53 LEU H H 1 8.30 0.005 ? 1 ? ?
44 ? 53 LEU N N 15 117.13 0.005 ? 1 ? ?
45 ? 54 GLU H H 1 8.73 0.005 ? 1 ? ?
46 ? 54 GLU N N 15 115.90 0.005 ? 1 ? ?
47 ? 55 PHE H H 1 7.21 0.005 ? 1 ? ?
48 ? 55 PHE N N 15 112.18 0.005 ? 1 ? ?
49 ? 56 LEU H H 1 7.50 0.005 ? 1 ? ?
50 ? 56 LEU N N 15 120.86 0.005 ? 1 ? ?
51 ? 57 SER H H 1 7.71 0.005 ? 1 ? ?
52 ? 57 SER N N 15 107.51 0.005 ? 1 ? ?
53 ? 58 ASP H H 1 7.83 0.005 ? 1 ? ?
54 ? 58 ASP N N 15 117.42 0.005 ? 1 ? ?
55 ? 59 ILE H H 1 7.80 0.005 ? 1 ? ?
56 ? 59 ILE N N 15 122.62 0.005 ? 1 ? ?
57 ? 60 THR H H 1 8.05 0.005 ? 1 ? ?
58 ? 60 THR N N 15 111.92 0.005 ? 1 ? ?
59 ? 61 GLU H H 1 9.25 0.005 ? 1 ? ?
60 ? 61 GLU N N 15 119.05 0.005 ? 1 ? ?
61 ? 62 GLU H H 1 8.57 0.005 ? 1 ? ?
62 ? 62 GLU N N 15 117.09 0.005 ? 1 ? ?
63 ? 63 ASP H H 1 7.34 0.005 ? 1 ? ?
64 ? 63 ASP N N 15 117.51 0.005 ? 1 ? ?
65 ? 64 LEU H H 1 7.97 0.005 ? 1 ? ?
66 ? 64 LEU N N 15 118.64 0.005 ? 1 ? ?
67 ? 65 GLU H H 1 7.97 0.005 ? 1 ? ?
68 ? 65 GLU N N 15 119.06 0.005 ? 1 ? ?
69 ? 66 GLU H H 1 7.84 0.005 ? 1 ? ?
70 ? 66 GLU N N 15 118.51 0.005 ? 1 ? ?
71 ? 67 ALA H H 1 7.47 0.005 ? 1 ? ?
72 ? 67 ALA N N 15 117.66 0.005 ? 1 ? ?
73 ? 68 GLY H H 1 7.55 0.005 ? 1 ? ?
74 ? 68 GLY N N 15 102.97 0.005 ? 1 ? ?
75 ? 69 VAL H H 1 8.24 0.005 ? 1 ? ?
76 ? 69 VAL N N 15 121.41 0.005 ? 1 ? ?
77 ? 70 GLN H H 1 7.72 0.005 ? 1 ? ?
78 ? 70 GLN N N 15 121.02 0.005 ? 1 ? ?
79 ? 71 ASP H H 1 8.02 0.005 ? 1 ? ?
80 ? 71 ASP N N 15 120.71 0.005 ? 1 ? ?
81 ? 73 ALA H H 1 8.28 0.005 ? 1 ? ?
82 ? 73 ALA N N 15 119.36 0.005 ? 1 ? ?
83 ? 74 HIS H H 1 7.70 0.005 ? 1 ? ?
84 ? 74 HIS N N 15 118.84 0.005 ? 1 ? ?
85 ? 76 ARG H H 1 7.48 0.005 ? 1 ? ?
86 ? 76 ARG N N 15 114.16 0.005 ? 1 ? ?
87 ? 77 LEU H H 1 7.71 0.005 ? 1 ? ?
88 ? 77 LEU N N 15 117.47 0.005 ? 1 ? ?
89 ? 79 LEU H H 1 8.05 0.005 ? 1 ? ?
90 ? 79 LEU N N 15 115.89 0.005 ? 1 ? ?
91 ? 80 ASP H H 1 9.21 0.005 ? 1 ? ?
92 ? 80 ASP N N 15 118.26 0.005 ? 1 ? ?
93 ? 81 THR H H 1 7.99 0.005 ? 1 ? ?
94 ? 81 THR N N 15 114.93 0.005 ? 1 ? ?
95 ? 82 LEU H H 1 8.08 0.005 ? 1 ? ?
96 ? 82 LEU N N 15 121.25 0.005 ? 1 ? ?
97 ? 83 GLN H H 1 7.67 0.005 ? 1 ? ?
98 ? 83 GLN N N 15 115.11 0.005 ? 1 ? ?
99 ? 84 LEU H H 1 7.60 0.005 ? 1 ? ?
100 ? 84 LEU N N 15 117.19 0.005 ? 1 ? ?
101 ? 85 SER H H 1 7.84 0.005 ? 1 ? ?
102 ? 85 SER N N 15 113.19 0.005 ? 1 ? ?
103 ? 86 LYS H H 1 7.58 0.005 ? 1 ? ?
104 ? 86 LYS N N 15 126.16 0.005 ? 1 ? ?
stop_
Contact the webmaster for help, if required. Thursday, April 25, 2024 9:11:48 AM GMT (wattos1)