NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
589348 |
2mym   |
25457 | cing | 1-original | 1 | STAR | chemical shift |
#
# INSTRUCTIONS
# 1) Replace the @ - signs with appropriate values.
# 2) Text comments concerning the assignments can be
# supplied in the full deposition
# 3) Feel free to add or delete rows to the table as needed
# The row numbers ( *.ID values )
# will be re-assigned to sequential values by BMRB.
#
#
# author residue sequence: NSGLSFEEMK8YRNMK8YTMVLHK
# residue sequence for the table: NSGLSFEEMK8YRNMK8YTMVLHK
#
###################################################################
# 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
# Entity Comp Atom Assign. Atom
# Assembly index Comp Atom Atom isot. Val fig.of Ambig.
#ID ID ID ID ID type num Val err merit code Occup. Details
#------------------------------------------------------------------------------
#
1 . 1 ASN H H 1 8.250 0.01 . 1 . .
2 . 1 ASN HA H 1 4.560 0.01 . 1 . .
3 . 1 ASN HB2 H 1 2.630 0.01 . . . .
4 . 1 ASN HB3 H 1 2.630 0.01 . . . .
5 . 1 ASN HD21 H 1 7.280 0.01 . . . .
6 . 1 ASN HD22 H 1 6.900 0.01 . . . .
9 . 2 SER H H 1 8.140 0.01 . 1 . .
10 . 2 SER HA H 1 4.330 0.01 . 1 . .
11 . 2 SER HB2 H 1 3.960 0.01 . . . .
12 . 2 SER HB3 H 1 3.790 0.01 . . . .
13 . 2 SER HG H 1 @ @ . 1 . .
16 . 3 GLY H H 1 8.340 0.01 . 1 . .
17 . 3 GLY HA2 H 1 4.110 0.01 . . . .
18 . 3 GLY HA3 H 1 3.840 0.01 . . . .
20 . 4 LEU H H 1 7.880 0.01 . 1 . .
21 . 4 LEU HA H 1 4.240 0.01 . 1 . .
22 . 4 LEU HB2 H 1 1.680 0.01 . . . .
23 . 4 LEU HB3 H 1 1.610 0.01 . . . .
24 . 4 LEU HG H 1 1.310 0.01 . 1 . .
25 . 4 LEU MD1 H 1 0.890 0.01 . . . .
26 . 4 LEU MD2 H 1 @ @ . . . .
28 . 5 SER H H 1 8.300 0.01 . 1 . .
29 . 5 SER HA H 1 4.280 0.01 . 1 . .
30 . 5 SER HB2 H 1 3.780 0.01 . . . .
31 . 5 SER HB3 H 1 3.740 0.01 . . . .
32 . 5 SER HG H 1 @ @ . 1 . .
35 . 6 PHE H H 1 8.250 0.01 . 1 . .
36 . 6 PHE HA H 1 4.590 0.01 . 1 . .
37 . 6 PHE HB2 H 1 2.940 0.01 . . . .
38 . 6 PHE HB3 H 1 2.670 0.01 . . . .
39 . 6 PHE HD1 H 1 7.880 0.01 . . . .
40 . 6 PHE HD2 H 1 7.480 0.01 . . . .
41 . 6 PHE HE1 H 1 @ @ . . . .
42 . 6 PHE HE2 H 1 @ @ . . . .
43 . 6 PHE HZ H 1 @ @ . 1 . .
45 . 7 GLU H H 1 8.060 0.01 . 1 . .
46 . 7 GLU HA H 1 4.280 0.01 . 1 . .
47 . 7 GLU HB2 H 1 1.930 0.01 . . . .
48 . 7 GLU HB3 H 1 1.930 0.01 . . . .
49 . 7 GLU HG2 H 1 2.320 0.01 . . . .
50 . 7 GLU HG3 H 1 2.320 0.01 . . . .
51 . 7 GLU HE2 H 1 @ @ . 1 . .
55 . 8 GLU H H 1 7.820 0.01 . 1 . .
56 . 8 GLU HA H 1 3.800 0.01 . 1 . .
57 . 8 GLU HB2 H 1 1.960 0.01 . . . .
58 . 8 GLU HB3 H 1 1.960 0.01 . . . .
59 . 8 GLU HG2 H 1 2.360 0.01 . . . .
60 . 8 GLU HG3 H 1 2.360 0.01 . . . .
61 . 8 GLU HE2 H 1 @ @ . 1 . .
65 . 9 MK8 H H 1 7.730 0.01 . 1 . .
66 . 9 MK8 HB3 H 1 1.680 0.01 . 1 . .
67 . 9 MK8 HBA H 1 1.500 0.01 . . . .
68 . 9 MK8 HG3 H 1 0.960 0.01 . . . .
69 . 9 MK8 HD3 H 1 1.921 0.01 . . . .
70 . 9 MK8 HE H 1 5.530 0.01 . . . .
71 . 9 MK8 HB2 H 1 1.890 0.01 . . . .
72 . 9 MK8 HDA H 1 2.300 0.01 . . . .
73 . 9 MK8 HGA H 1 1.260 0.01 . . . .
77 . 10 TYR H H 1 7.690 0.01 . 1 . .
78 . 10 TYR HA H 1 3.814 0.01 . 1 . .
79 . 10 TYR HB2 H 1 2.830 0.01 . . . .
80 . 10 TYR HB3 H 1 2.600 0.01 . . . .
81 . 10 TYR HD1 H 1 6.930 0.01 . . . .
82 . 10 TYR HD2 H 1 6.640 0.01 . . . .
83 . 10 TYR HE1 H 1 @ @ . . . .
84 . 10 TYR HE2 H 1 @ @ . . . .
85 . 10 TYR HH H 1 @ @ . 1 . .
88 . 11 ARG H H 1 7.880 0.01 . 1 . .
89 . 11 ARG HA H 1 3.970 0.01 . 1 . .
90 . 11 ARG HB2 H 1 1.670 0.01 . . . .
91 . 11 ARG HB3 H 1 1.580 0.01 . . . .
92 . 11 ARG HG2 H 1 1.280 0.01 . . . .
93 . 11 ARG HG3 H 1 1.280 0.01 . . . .
94 . 11 ARG HD2 H 1 @ @ . . . .
95 . 11 ARG HD3 H 1 @ @ . . . .
96 . 11 ARG HE H 1 6.970 0.01 . 1 . .
97 . 11 ARG HH11 H 1 @ @ . . . .
98 . 11 ARG HH12 H 1 @ @ . . . .
99 . 11 ARG HH21 H 1 @ @ . . . .
100 . 11 ARG HH22 H 1 @ @ . . . .
102 . 12 ASN H H 1 8.061 0.01 . 1 . .
103 . 12 ASN HA H 1 3.783 0.01 . 1 . .
104 . 12 ASN HB2 H 1 2.990 0.01 . . . .
105 . 12 ASN HB3 H 1 2.640 0.01 . . . .
106 . 12 ASN HD21 H 1 @ @ . . . .
107 . 12 ASN HD22 H 1 @ @ . . . .
110 . 13 MK8 H H 1 8.140 0.01 . 1 . .
111 . 13 MK8 HB3 H 1 1.530 0.01 . 1 . .
112 . 13 MK8 HBA H 1 1.380 0.01 . . . .
113 . 13 MK8 HG3 H 1 1.030 0.01 . . . .
114 . 13 MK8 HD3 H 1 1.670 0.01 . . . .
115 . 13 MK8 HE H 1 5.340 0.01 . . . .
116 . 13 MK8 HB2 H 1 1.440 0.01 . . . .
117 . 13 MK8 HDA H 1 1.550 0.01 . . . .
118 . 13 MK8 HGA H 1 0.930 0.01 . . . .
122 . 14 TYR H H 1 7.990 0.01 . 1 . .
123 . 14 TYR HA H 1 4.410 0.01 . 1 . .
124 . 14 TYR HB2 H 1 3.040 0.01 . . . .
125 . 14 TYR HB3 H 1 2.850 0.01 . . . .
126 . 14 TYR HD1 H 1 6.990 0.01 . . . .
127 . 14 TYR HD2 H 1 6.670 0.01 . . . .
128 . 14 TYR HE1 H 1 @ @ . . . .
129 . 14 TYR HE2 H 1 @ @ . . . .
130 . 14 TYR HH H 1 @ @ . 1 . .
133 . 15 THR H H 1 7.870 0.01 . 1 . .
134 . 15 THR HA H 1 4.070 0.01 . 1 . .
135 . 15 THR HB H 1 3.960 0.01 . 1 . .
136 . 15 THR HG1 H 1 @ @ . 1 . .
137 . 15 THR MG H 1 1.460 0.01 . 1 . .
140 . 16 MET H H 1 7.930 0.01 . 1 . .
141 . 16 MET HA H 1 4.220 0.01 . 1 . .
142 . 16 MET HB2 H 1 2.100 0.01 . . . .
143 . 16 MET HB3 H 1 1.920 0.01 . . . .
144 . 16 MET HG2 H 1 2.400 0.01 . . . .
145 . 16 MET HG3 H 1 2.400 0.01 . . . .
146 . 16 MET ME H 1 @ @ . 1 . .
149 . 17 VAL H H 1 7.700 0.01 . 1 . .
150 . 17 VAL HA H 1 3.820 0.01 . 1 . .
151 . 17 VAL HB H 1 1.970 0.01 . 1 . .
152 . 17 VAL MG1 H 1 0.800 0.01 . . . .
153 . 17 VAL MG2 H 1 0.720 0.01 . . . .
155 . 18 LEU H H 1 7.810 0.01 . 1 . .
156 . 18 LEU HA H 1 3.800 0.01 . 1 . .
157 . 18 LEU HB2 H 1 1.960 0.01 . . . .
158 . 18 LEU HB3 H 1 1.838 0.01 . . . .
159 . 18 LEU HG H 1 1.400 0.01 . 1 . .
160 . 18 LEU MD1 H 1 0.800 0.01 . . . .
161 . 18 LEU MD2 H 1 @ @ . . . .
163 . 19 HIS H H 1 8.000 0.01 . 1 . .
164 . 19 HIS HA H 1 4.530 0.01 . 1 . .
165 . 19 HIS HB2 H 1 3.022 0.01 . . . .
166 . 19 HIS HB3 H 1 2.877 0.01 . . . .
167 . 19 HIS HD1 H 1 7.140 0.01 . 1 . .
168 . 19 HIS HD2 H 1 7.140 0.01 . 1 . .
169 . 19 HIS HE1 H 1 8.470 0.01 . 1 . .
170 . 19 HIS HE2 H 1 8.470 0.01 . 1 . .
172 . 20 LYS H H 1 7.580 0.01 . 1 . .
173 . 20 LYS HA H 1 4.071 0.01 . 1 . .
174 . 20 LYS HB2 H 1 1.810 0.01 . . . .
175 . 20 LYS HB3 H 1 1.650 0.01 . . . .
176 . 20 LYS HG2 H 1 1.510 0.01 . . . .
177 . 20 LYS HG3 H 1 1.270 0.01 . . . .
178 . 20 LYS HD2 H 1 1.650 0.01 . . . .
179 . 20 LYS HD3 H 1 1.430 0.01 . . . .
180 . 20 LYS HE2 H 1 3.060 0.01 . . . .
181 . 20 LYS HE3 H 1 2.910 0.01 . . . .
182 . 20 LYS QZ H 1 @ @ . 1 . .
stop_
# The following table is used to define sets of ambiguous Atom-shift
# assignments with ambiguity codes of 4 or 5 taken from the above list
# of assigned chemical shifts. Each set of ambiguous chemical shift
# assignments should be given a unique 'Set_ID'. As shown in the example
# below, the 'Set_ID' is given in the first column of the table and the
# 'Atom_chem_shift.ID' for the chemical shift assignment that is a
# member of the set is given in the second column (should have an
# ambiguity code of 4 or 5). In the example, the first set (Set_ID = 1)
# has two members with Atom_chem_shift.IDs 158 and 171). Each set
# indicates that the observed chemical shifts are related to the defined
# atoms, but have not been assigned uniquely to a specific atom in the
# set.
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
#
# Set_ID Atom_chem_shift_ID
@ @
@ @
#
# ------------------------------------------
# Example: 1 158
# 1 171
# 2 234
# 2 257
stop_
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