NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
589343 | 2myl | 25456 | 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: NSGLSFEMK8LYRMK8AYTMVLHK # residue sequence for the table: NSGLSFEMK8LYRMK8AYTMVLHK # ################################################################### # 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 7.730 0.01 . 1 . . 2 . 1 ASN HA H 1 4.200 0.01 . 1 . . 3 . 1 ASN HB2 H 1 2.900 0.01 . . . . 4 . 1 ASN HB3 H 1 2.780 0.01 . . . . 5 . 1 ASN HD21 H 1 7.400 0.01 . . . . 6 . 1 ASN HD22 H 1 6.980 0.01 . . . . 9 . 2 SER H H 1 7.920 0.01 . 1 . . 10 . 2 SER HA H 1 4.190 0.01 . 1 . . 11 . 2 SER HB2 H 1 3.740 0.01 . . . . 12 . 2 SER HB3 H 1 3.660 0.01 . . . . 13 . 2 SER HG H 1 @ @ . 1 . . 16 . 3 GLY H H 1 8.190 0.01 . 1 . . 17 . 3 GLY HA2 H 1 3.910 0.01 . . . . 18 . 3 GLY HA3 H 1 3.790 0.01 . . . . 20 . 4 LEU H H 1 7.880 0.01 . 1 . . 21 . 4 LEU HA H 1 4.210 0.01 . 1 . . 22 . 4 LEU HB2 H 1 1.695 0.01 . . . . 23 . 4 LEU HB3 H 1 1.440 0.01 . . . . 24 . 4 LEU HG H 1 1.300 0.01 . 1 . . 25 . 4 LEU MD1 H 1 0.750 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 4.350 0.01 . 1 . . 30 . 5 SER HB2 H 1 3.760 0.01 . . . . 31 . 5 SER HB3 H 1 3.760 0.01 . . . . 32 . 5 SER HG H 1 @ @ . 1 . . 35 . 6 PHE H H 1 8.360 0.01 . 1 . . 36 . 6 PHE HA H 1 3.850 0.01 . 1 . . 37 . 6 PHE HB2 H 1 3.060 0.01 . . . . 38 . 6 PHE HB3 H 1 1.990 0.01 . . . . 39 . 6 PHE HD1 H 1 7.870 0.01 . . . . 40 . 6 PHE HD2 H 1 7.450 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 8.240 0.01 . 1 . . 46 . 7 GLU HA H 1 4.570 0.01 . 1 . . 47 . 7 GLU HB2 H 1 2.250 0.01 . . . . 48 . 7 GLU HB3 H 1 2.250 0.01 . . . . 49 . 7 GLU HG2 H 1 2.610 0.01 . . . . 50 . 7 GLU HG3 H 1 2.610 0.01 . . . . 51 . 7 GLU HE2 H 1 @ @ . 1 . . 55 . 8 MK8 H H 1 7.550 0.01 . 1 . . 56 . 8 MK8 HB3 H 1 1.840 0.01 . 1 . . 57 . 8 MK8 HBA H 1 1.590 0.01 . . . . 58 . 8 MK8 HG3 H 1 1.080 0.01 . . . . 59 . 8 MK8 HD3 H 1 1.874 0.01 . . . . 60 . 8 MK8 HE H 1 5.696 0.01 . . . . 61 . 8 MK8 HB2 H 1 1.652 0.01 . . . . 62 . 8 MK8 HDA H 1 2.320 0.01 . . . . 63 . 8 MK8 HGA H 1 1.150 0.01 . . . . 67 . 9 LEU H H 1 7.910 0.01 . 1 . . 68 . 9 LEU HA H 1 4.070 0.01 . 1 . . 69 . 9 LEU HB2 H 1 1.760 0.01 . . . . 70 . 9 LEU HB3 H 1 1.470 0.01 . . . . 71 . 9 LEU HG H 1 1.350 0.01 . 1 . . 72 . 9 LEU MD1 H 1 0.698 0.01 . . . . 73 . 9 LEU MD2 H 1 @ @ . . . . 75 . 10 TYR H H 1 7.090 0.01 . 1 . . 76 . 10 TYR HA H 1 4.080 0.01 . 1 . . 77 . 10 TYR HB2 H 1 2.940 0.01 . . . . 78 . 10 TYR HB3 H 1 2.680 0.01 . . . . 79 . 10 TYR HD1 H 1 6.920 0.01 . . . . 80 . 10 TYR HD2 H 1 6.600 0.01 . . . . 81 . 10 TYR HE1 H 1 @ @ . . . . 82 . 10 TYR HE2 H 1 @ @ . . . . 83 . 10 TYR HH H 1 @ @ . 1 . . 86 . 11 ARG H H 1 8.090 0.01 . 1 . . 87 . 11 ARG HA H 1 4.120 0.01 . 1 . . 88 . 11 ARG HB2 H 1 1.690 0.01 . . . . 89 . 11 ARG HB3 H 1 1.580 0.01 . . . . 90 . 11 ARG HG2 H 1 1.280 0.01 . . . . 91 . 11 ARG HG3 H 1 1.200 0.01 . . . . 92 . 11 ARG HD2 H 1 2.840 0.01 . . . . 93 . 11 ARG HD3 H 1 2.840 0.01 . . . . 94 . 11 ARG HE H 1 7.420 0.01 . 1 . . 95 . 11 ARG HH11 H 1 @ @ . . . . 96 . 11 ARG HH12 H 1 @ @ . . . . 97 . 11 ARG HH21 H 1 @ @ . . . . 98 . 11 ARG HH22 H 1 @ @ . . . . 100 . 12 MK8 H H 1 7.760 0.01 . 1 . . 101 . 12 MK8 HB3 H 1 1.660 0.01 . 1 . . 102 . 12 MK8 HBA H 1 1.350 0.01 . . . . 103 . 12 MK8 HG3 H 1 1.090 0.01 . . . . 104 . 12 MK8 HD3 H 1 1.920 0.01 . . . . 105 . 12 MK8 HE H 1 5.448 0.01 . . . . 106 . 12 MK8 HB2 H 1 1.390 0.01 . . . . 107 . 12 MK8 HDA H 1 2.230 0.01 . . . . 108 . 12 MK8 HGA H 1 1.129 0.01 . . . . 112 . 13 ALA H H 1 7.730 0.01 . 1 . . 113 . 13 ALA HA H 1 3.850 0.01 . 1 . . 114 . 13 ALA MB H 1 1.090 0.01 . 1 . . 116 . 14 TYR H H 1 8.120 0.01 . 1 . . 117 . 14 TYR HA H 1 4.270 0.01 . 1 . . 118 . 14 TYR HB2 H 1 2.940 0.01 . . . . 119 . 14 TYR HB3 H 1 2.790 0.01 . . . . 120 . 14 TYR HD1 H 1 6.920 0.01 . . . . 121 . 14 TYR HD2 H 1 6.630 0.01 . . . . 122 . 14 TYR HE1 H 1 @ @ . . . . 123 . 14 TYR HE2 H 1 @ @ . . . . 124 . 14 TYR HH H 1 @ @ . 1 . . 127 . 15 THR H H 1 7.820 0.01 . 1 . . 128 . 15 THR HA H 1 4.210 0.01 . 1 . . 129 . 15 THR HB H 1 3.890 0.01 . 1 . . 130 . 15 THR HG1 H 1 @ @ . 1 . . 131 . 15 THR MG H 1 1.180 0.01 . 1 . . 134 . 16 MET H H 1 7.980 0.01 . 1 . . 135 . 16 MET HA H 1 3.860 0.01 . 1 . . 136 . 16 MET HB2 H 1 2.020 0.01 . . . . 137 . 16 MET HB3 H 1 1.840 0.01 . . . . 138 . 16 MET HG2 H 1 2.290 0.01 . . . . 139 . 16 MET HG3 H 1 2.290 0.01 . . . . 140 . 16 MET ME H 1 @ @ . 1 . . 143 . 17 VAL H H 1 7.750 0.01 . 1 . . 144 . 17 VAL HA H 1 3.860 0.01 . 1 . . 145 . 17 VAL HB H 1 1.930 0.01 . 1 . . 146 . 17 VAL MG1 H 1 0.770 0.01 . . . . 147 . 17 VAL MG2 H 1 0.700 0.01 . . . . 149 . 18 LEU H H 1 7.740 0.01 . 1 . . 150 . 18 LEU HA H 1 4.020 0.01 . 1 . . 151 . 18 LEU HB2 H 1 1.680 0.01 . . . . 152 . 18 LEU HB3 H 1 1.390 0.01 . . . . 153 . 18 LEU HG H 1 1.110 0.01 . 1 . . 154 . 18 LEU MD1 H 1 0.680 0.01 . . . . 155 . 18 LEU MD2 H 1 @ @ . . . . 157 . 19 HIS H H 1 8.110 0.01 . 1 . . 158 . 19 HIS HA H 1 4.520 0.01 . 1 . . 159 . 19 HIS HB2 H 1 3.130 0.01 . . . . 160 . 19 HIS HB3 H 1 3.040 0.01 . . . . 161 . 19 HIS HD1 H 1 7.140 0.01 . 1 . . 162 . 19 HIS HD2 H 1 7.140 0.01 . 1 . . 163 . 19 HIS HE1 H 1 8.450 0.01 . 1 . . 164 . 19 HIS HE2 H 1 8.450 0.01 . 1 . . 166 . 20 LYS H H 1 7.076 0.01 . 1 . . 167 . 20 LYS HA H 1 3.863 0.01 . 1 . . 168 . 20 LYS HB2 H 1 1.800 0.01 . . . . 169 . 20 LYS HB3 H 1 1.750 0.01 . . . . 170 . 20 LYS HG2 H 1 1.470 0.01 . . . . 171 . 20 LYS HG3 H 1 1.470 0.01 . . . . 172 . 20 LYS HD2 H 1 1.580 0.01 . . . . 173 . 20 LYS HD3 H 1 1.580 0.01 . . . . 174 . 20 LYS HE2 H 1 3.040 0.01 . . . . 175 . 20 LYS HE3 H 1 3.040 0.01 . . . . 176 . 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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