################################### # Assigned chemical shift lists # ################################### ################################################################### # 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 # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31100 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 31100 1 2 '2D 1H-1H TOCSY' . . . 31100 1 3 '2D 1H-13C HSQC' . . . 31100 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PHE H H 1 8.297 0.001 . . . . . . A 1 PHE H . 31100 1 2 . 1 . 1 1 1 PHE HA H 1 4.525 0.007 . . . . . . A 1 PHE HA . 31100 1 3 . 1 . 1 1 1 PHE HB2 H 1 3.136 0.002 . . . . . . A 1 PHE HB2 . 31100 1 4 . 1 . 1 1 1 PHE HB3 H 1 3.136 0.002 . . . . . . A 1 PHE HB3 . 31100 1 5 . 1 . 1 1 1 PHE CA C 13 57.194 0.000 . . . . . . A 1 PHE CA . 31100 1 6 . 1 . 1 1 1 PHE CB C 13 39.615 0.000 . . . . . . A 1 PHE CB . 31100 1 7 . 1 . 1 2 2 VAL H H 1 8.477 0.001 . . . . . . A 2 VAL H . 31100 1 8 . 1 . 1 2 2 VAL HA H 1 3.973 0.004 . . . . . . A 2 VAL HA . 31100 1 9 . 1 . 1 2 2 VAL HB H 1 1.812 0.008 . . . . . . A 2 VAL HB . 31100 1 10 . 1 . 1 2 2 VAL HG11 H 1 0.758 0.058 . . . . . . A 2 VAL HG11 . 31100 1 11 . 1 . 1 2 2 VAL HG12 H 1 0.758 0.058 . . . . . . A 2 VAL HG12 . 31100 1 12 . 1 . 1 2 2 VAL HG13 H 1 0.758 0.058 . . . . . . A 2 VAL HG13 . 31100 1 13 . 1 . 1 2 2 VAL HG21 H 1 0.758 0.058 . . . . . . A 2 VAL HG21 . 31100 1 14 . 1 . 1 2 2 VAL HG22 H 1 0.758 0.058 . . . . . . A 2 VAL HG22 . 31100 1 15 . 1 . 1 2 2 VAL HG23 H 1 0.758 0.058 . . . . . . A 2 VAL HG23 . 31100 1 16 . 1 . 1 2 2 VAL CA C 13 61.917 0.000 . . . . . . A 2 VAL CA . 31100 1 17 . 1 . 1 2 2 VAL CB C 13 29.673 0.000 . . . . . . A 2 VAL CB . 31100 1 18 . 1 . 1 2 2 VAL CG1 C 13 22.924 2.030 . . . . . . A 2 VAL CG1 . 31100 1 19 . 1 . 1 3 3 GLN H H 1 8.506 0.001 . . . . . . A 3 GLN H . 31100 1 20 . 1 . 1 3 3 GLN HA H 1 4.293 0.001 . . . . . . A 3 GLN HA . 31100 1 21 . 1 . 1 3 3 GLN HB2 H 1 2.136 0.003 . . . . . . A 3 GLN HB2 . 31100 1 22 . 1 . 1 3 3 GLN HB3 H 1 2.136 0.003 . . . . . . A 3 GLN HB3 . 31100 1 23 . 1 . 1 3 3 GLN CA C 13 55.536 0.000 . . . . . . A 3 GLN CA . 31100 1 24 . 1 . 1 3 3 GLN CB C 13 33.653 0.000 . . . . . . A 3 GLN CB . 31100 1 25 . 1 . 1 4 4 TRP H H 1 8.262 0.002 . . . . . . A 4 TRP H . 31100 1 26 . 1 . 1 4 4 TRP HA H 1 4.248 0.002 . . . . . . A 4 TRP HA . 31100 1 27 . 1 . 1 4 4 TRP HB2 H 1 3.131 0.003 . . . . . . A 4 TRP HB2 . 31100 1 28 . 1 . 1 4 4 TRP HB3 H 1 3.131 0.003 . . . . . . A 4 TRP HB3 . 31100 1 29 . 1 . 1 4 4 TRP CA C 13 56.527 0.000 . . . . . . A 4 TRP CA . 31100 1 30 . 1 . 1 4 4 TRP CB C 13 29.786 0.000 . . . . . . A 4 TRP CB . 31100 1 31 . 1 . 1 5 5 PHE H H 1 7.927 0.002 . . . . . . A 5 PHE H . 31100 1 32 . 1 . 1 5 5 PHE HA H 1 4.415 0.006 . . . . . . A 5 PHE HA . 31100 1 33 . 1 . 1 5 5 PHE HB2 H 1 2.802 0.009 . . . . . . A 5 PHE HB2 . 31100 1 34 . 1 . 1 5 5 PHE HB3 H 1 2.802 0.009 . . . . . . A 5 PHE HB3 . 31100 1 35 . 1 . 1 5 5 PHE CA C 13 57.341 0.000 . . . . . . A 5 PHE CA . 31100 1 36 . 1 . 1 5 5 PHE CB C 13 39.846 0.000 . . . . . . A 5 PHE CB . 31100 1 37 . 1 . 1 6 6 SER H H 1 8.050 0.000 . . . . . . A 6 SER H . 31100 1 38 . 1 . 1 6 6 SER HA H 1 4.220 0.003 . . . . . . A 6 SER HA . 31100 1 39 . 1 . 1 6 6 SER HB2 H 1 3.711 0.042 . . . . . . A 6 SER HB2 . 31100 1 40 . 1 . 1 6 6 SER HB3 H 1 3.711 0.042 . . . . . . A 6 SER HB3 . 31100 1 41 . 1 . 1 6 6 SER CA C 13 55.137 0.000 . . . . . . A 6 SER CA . 31100 1 42 . 1 . 1 6 6 SER CB C 13 63.503 0.006 . . . . . . A 6 SER CB . 31100 1 43 . 1 . 1 7 7 LYS H H 1 7.972 0.002 . . . . . . A 7 LYS H . 31100 1 44 . 1 . 1 7 7 LYS HA H 1 4.328 0.004 . . . . . . A 7 LYS HA . 31100 1 45 . 1 . 1 7 7 LYS HB2 H 1 1.748 0.001 . . . . . . A 7 LYS HB2 . 31100 1 46 . 1 . 1 7 7 LYS HB3 H 1 1.748 0.001 . . . . . . A 7 LYS HB3 . 31100 1 47 . 1 . 1 7 7 LYS HG2 H 1 1.481 0.004 . . . . . . A 7 LYS HG2 . 31100 1 48 . 1 . 1 7 7 LYS HG3 H 1 1.481 0.004 . . . . . . A 7 LYS HG3 . 31100 1 49 . 1 . 1 7 7 LYS HD2 H 1 1.659 0.000 . . . . . . A 7 LYS HD2 . 31100 1 50 . 1 . 1 7 7 LYS HD3 H 1 1.659 0.000 . . . . . . A 7 LYS HD3 . 31100 1 51 . 1 . 1 7 7 LYS HE2 H 1 3.082 0.003 . . . . . . A 7 LYS HE2 . 31100 1 52 . 1 . 1 7 7 LYS HE3 H 1 3.082 0.003 . . . . . . A 7 LYS HE3 . 31100 1 53 . 1 . 1 7 7 LYS CA C 13 55.572 0.000 . . . . . . A 7 LYS CA . 31100 1 54 . 1 . 1 7 7 LYS CB C 13 31.199 0.000 . . . . . . A 7 LYS CB . 31100 1 55 . 1 . 1 7 7 LYS CG C 13 26.852 0.000 . . . . . . A 7 LYS CG . 31100 1 56 . 1 . 1 7 7 LYS CD C 13 31.240 0.000 . . . . . . A 7 LYS CD . 31100 1 57 . 1 . 1 7 7 LYS CE C 13 43.217 0.000 . . . . . . A 7 LYS CE . 31100 1 58 . 1 . 1 8 8 PHE H H 1 8.212 0.000 . . . . . . A 8 PHE H . 31100 1 59 . 1 . 1 8 8 PHE HA H 1 4.522 0.005 . . . . . . A 8 PHE HA . 31100 1 60 . 1 . 1 8 8 PHE HB2 H 1 2.994 0.059 . . . . . . A 8 PHE HB2 . 31100 1 61 . 1 . 1 8 8 PHE HB3 H 1 2.994 0.059 . . . . . . A 8 PHE HB3 . 31100 1 62 . 1 . 1 8 8 PHE CA C 13 57.669 0.000 . . . . . . A 8 PHE CA . 31100 1 63 . 1 . 1 8 8 PHE CB C 13 39.397 0.022 . . . . . . A 8 PHE CB . 31100 1 64 . 1 . 1 9 9 LEU H H 1 8.101 0.001 . . . . . . A 9 LEU H . 31100 1 65 . 1 . 1 9 9 LEU HA H 1 4.172 0.061 . . . . . . A 9 LEU HA . 31100 1 66 . 1 . 1 9 9 LEU HB2 H 1 1.504 0.021 . . . . . . A 9 LEU HB2 . 31100 1 67 . 1 . 1 9 9 LEU HB3 H 1 1.504 0.021 . . . . . . A 9 LEU HB3 . 31100 1 68 . 1 . 1 9 9 LEU HG H 1 1.529 0.003 . . . . . . A 9 LEU HG . 31100 1 69 . 1 . 1 9 9 LEU HD11 H 1 0.822 0.028 . . . . . . A 9 LEU HD11 . 31100 1 70 . 1 . 1 9 9 LEU HD12 H 1 0.822 0.028 . . . . . . A 9 LEU HD12 . 31100 1 71 . 1 . 1 9 9 LEU HD13 H 1 0.822 0.028 . . . . . . A 9 LEU HD13 . 31100 1 72 . 1 . 1 9 9 LEU HD21 H 1 0.822 0.028 . . . . . . A 9 LEU HD21 . 31100 1 73 . 1 . 1 9 9 LEU HD22 H 1 0.822 0.028 . . . . . . A 9 LEU HD22 . 31100 1 74 . 1 . 1 9 9 LEU HD23 H 1 0.822 0.028 . . . . . . A 9 LEU HD23 . 31100 1 75 . 1 . 1 9 9 LEU CA C 13 56.755 0.000 . . . . . . A 9 LEU CA . 31100 1 76 . 1 . 1 9 9 LEU CB C 13 42.497 0.047 . . . . . . A 9 LEU CB . 31100 1 77 . 1 . 1 9 9 LEU CG C 13 26.979 0.000 . . . . . . A 9 LEU CG . 31100 1 78 . 1 . 1 9 9 LEU CD1 C 13 20.668 0.275 . . . . . . A 9 LEU CD1 . 31100 1 79 . 1 . 1 10 10 GLY H H 1 7.837 0.000 . . . . . . A 10 GLY H . 31100 1 80 . 1 . 1 10 10 GLY HA2 H 1 3.773 0.004 . . . . . . A 10 GLY HA2 . 31100 1 81 . 1 . 1 10 10 GLY HA3 H 1 3.773 0.004 . . . . . . A 10 GLY HA3 . 31100 1 82 . 1 . 1 10 10 GLY CA C 13 45.085 0.000 . . . . . . A 10 GLY CA . 31100 1 83 . 1 . 1 11 11 ARG H H 1 8.508 0.001 . . . . . . A 11 ARG H . 31100 1 84 . 1 . 1 11 11 ARG HA H 1 4.220 0.004 . . . . . . A 11 ARG HA . 31100 1 85 . 1 . 1 11 11 ARG HB2 H 1 1.813 0.005 . . . . . . A 11 ARG HB2 . 31100 1 86 . 1 . 1 11 11 ARG HB3 H 1 1.813 0.005 . . . . . . A 11 ARG HB3 . 31100 1 87 . 1 . 1 11 11 ARG HG2 H 1 1.557 0.001 . . . . . . A 11 ARG HG2 . 31100 1 88 . 1 . 1 11 11 ARG HG3 H 1 1.557 0.001 . . . . . . A 11 ARG HG3 . 31100 1 89 . 1 . 1 11 11 ARG CA C 13 57.773 0.000 . . . . . . A 11 ARG CA . 31100 1 90 . 1 . 1 11 11 ARG CB C 13 33.054 0.000 . . . . . . A 11 ARG CB . 31100 1 91 . 1 . 1 11 11 ARG CG C 13 27.128 0.000 . . . . . . A 11 ARG CG . 31100 1 92 . 1 . 1 12 12 ILE H H 1 8.389 0.000 . . . . . . A 12 ILE H . 31100 1 93 . 1 . 1 12 12 ILE HA H 1 4.115 0.005 . . . . . . A 12 ILE HA . 31100 1 94 . 1 . 1 12 12 ILE HB H 1 1.784 0.003 . . . . . . A 12 ILE HB . 31100 1 95 . 1 . 1 12 12 ILE HG12 H 1 1.307 0.180 . . . . . . A 12 ILE HG12 . 31100 1 96 . 1 . 1 12 12 ILE HG13 H 1 1.307 0.180 . . . . . . A 12 ILE HG13 . 31100 1 97 . 1 . 1 12 12 ILE HG21 H 1 0.869 0.001 . . . . . . A 12 ILE HG21 . 31100 1 98 . 1 . 1 12 12 ILE HG22 H 1 0.869 0.001 . . . . . . A 12 ILE HG22 . 31100 1 99 . 1 . 1 12 12 ILE HG23 H 1 0.869 0.001 . . . . . . A 12 ILE HG23 . 31100 1 100 . 1 . 1 12 12 ILE HD11 H 1 0.804 0.007 . . . . . . A 12 ILE HD11 . 31100 1 101 . 1 . 1 12 12 ILE HD12 H 1 0.804 0.007 . . . . . . A 12 ILE HD12 . 31100 1 102 . 1 . 1 12 12 ILE HD13 H 1 0.804 0.007 . . . . . . A 12 ILE HD13 . 31100 1 103 . 1 . 1 12 12 ILE CA C 13 60.805 0.000 . . . . . . A 12 ILE CA . 31100 1 104 . 1 . 1 12 12 ILE CB C 13 38.417 0.000 . . . . . . A 12 ILE CB . 31100 1 105 . 1 . 1 12 12 ILE CG1 C 13 27.261 0.003 . . . . . . A 12 ILE CG1 . 31100 1 106 . 1 . 1 12 12 ILE CG2 C 13 17.328 0.000 . . . . . . A 12 ILE CG2 . 31100 1 107 . 1 . 1 12 12 ILE CD1 C 13 12.601 0.000 . . . . . . A 12 ILE CD1 . 31100 1 108 . 1 . 1 13 13 LEU H H 1 8.524 0.002 . . . . . . A 13 LEU H . 31100 1 109 . 1 . 1 13 13 LEU HA H 1 4.290 0.007 . . . . . . A 13 LEU HA . 31100 1 110 . 1 . 1 13 13 LEU HB2 H 1 1.525 0.032 . . . . . . A 13 LEU HB2 . 31100 1 111 . 1 . 1 13 13 LEU HB3 H 1 1.525 0.032 . . . . . . A 13 LEU HB3 . 31100 1 112 . 1 . 1 13 13 LEU HG H 1 1.549 0.006 . . . . . . A 13 LEU HG . 31100 1 113 . 1 . 1 13 13 LEU HD11 H 1 0.822 0.038 . . . . . . A 13 LEU HD11 . 31100 1 114 . 1 . 1 13 13 LEU HD12 H 1 0.822 0.038 . . . . . . A 13 LEU HD12 . 31100 1 115 . 1 . 1 13 13 LEU HD13 H 1 0.822 0.038 . . . . . . A 13 LEU HD13 . 31100 1 116 . 1 . 1 13 13 LEU HD21 H 1 0.822 0.038 . . . . . . A 13 LEU HD21 . 31100 1 117 . 1 . 1 13 13 LEU HD22 H 1 0.822 0.038 . . . . . . A 13 LEU HD22 . 31100 1 118 . 1 . 1 13 13 LEU HD23 H 1 0.822 0.038 . . . . . . A 13 LEU HD23 . 31100 1 119 . 1 . 1 13 13 LEU CA C 13 54.239 0.000 . . . . . . A 13 LEU CA . 31100 1 120 . 1 . 1 13 13 LEU CB C 13 42.129 0.000 . . . . . . A 13 LEU CB . 31100 1 121 . 1 . 1 13 13 LEU CG C 13 29.062 0.000 . . . . . . A 13 LEU CG . 31100 1 122 . 1 . 1 13 13 LEU CD1 C 13 24.191 0.928 . . . . . . A 13 LEU CD1 . 31100 1 stop_ save_