################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $P7_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 '1H TOCSY' 1 $sample_1 isotropic 6619 1 2 '1H COSY' 1 $sample_1 isotropic 6619 1 3 '1H NOESY' 1 $sample_1 isotropic 6619 1 4 '1H ROESY' 1 $sample_1 isotropic 6619 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRView5 . . 6619 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 HA H 1 4.328 0.02 . 1 . . . . 1 PHE HA . 6619 1 2 . 1 1 1 1 PHE HB2 H 1 3.202 0.02 . 2 . . . . 1 PHE HB1 . 6619 1 3 . 1 1 1 1 PHE HB3 H 1 3.283 0.02 . 2 . . . . 1 PHE HB2 . 6619 1 4 . 1 1 2 2 LYS H H 1 8.365 0.02 . 1 . . . . 2 LYS HN . 6619 1 5 . 1 1 2 2 LYS HA H 1 4.449 0.02 . 1 . . . . 2 LYS HA . 6619 1 6 . 1 1 2 2 LYS HB2 H 1 1.739 0.02 . 2 . . . . 2 LYS HB1 . 6619 1 7 . 1 1 2 2 LYS HB3 H 1 1.822 0.02 . 2 . . . . 2 LYS HB2 . 6619 1 8 . 1 1 2 2 LYS HG2 H 1 1.444 0.02 . 2 . . . . 2 LYS HG2 . 6619 1 9 . 1 1 3 3 ILE H H 1 7.862 0.02 . 1 . . . . 3 ILE HN . 6619 1 10 . 1 1 3 3 ILE HA H 1 4.195 0.02 . 1 . . . . 3 ILE HA . 6619 1 11 . 1 1 3 3 ILE HB H 1 1.821 0.02 . 1 . . . . 3 ILE HB . 6619 1 12 . 1 1 3 3 ILE HG12 H 1 1.520 0.02 . 1 . . . . 3 ILE HG11 . 6619 1 13 . 1 1 3 3 ILE HG13 H 1 1.211 0.02 . 1 . . . . 3 ILE HG12 . 6619 1 14 . 1 1 3 3 ILE HG21 H 1 0.920 0.02 . 1 . . . . 3 ILE HG2 . 6619 1 15 . 1 1 3 3 ILE HG22 H 1 0.920 0.02 . 1 . . . . 3 ILE HG2 . 6619 1 16 . 1 1 3 3 ILE HG23 H 1 0.920 0.02 . 1 . . . . 3 ILE HG2 . 6619 1 17 . 1 1 4 4 LYS H H 1 7.964 0.02 . 1 . . . . 4 LYS HN . 6619 1 18 . 1 1 4 4 LYS HA H 1 4.707 0.02 . 1 . . . . 4 LYS HA . 6619 1 19 . 1 1 4 4 LYS HB2 H 1 1.781 0.02 . 2 . . . . 4 LYS HB1 . 6619 1 20 . 1 1 4 4 LYS HB3 H 1 1.891 0.02 . 2 . . . . 4 LYS HB2 . 6619 1 21 . 1 1 4 4 LYS HG2 H 1 1.518 0.02 . 2 . . . . 4 LYS HG2 . 6619 1 22 . 1 1 5 5 PRO HA H 1 4.378 0.02 . 1 . . . . 5 PRO HA . 6619 1 23 . 1 1 5 5 PRO HB2 H 1 2.107 0.02 . 2 . . . . 5 PRO HB1 . 6619 1 24 . 1 1 5 5 PRO HB3 H 1 2.295 0.02 . 2 . . . . 5 PRO HB2 . 6619 1 25 . 1 1 5 5 PRO HG2 H 1 2.004 0.02 . 2 . . . . 5 PRO HG2 . 6619 1 26 . 1 1 5 5 PRO HD2 H 1 3.718 0.02 . 2 . . . . 5 PRO HD1 . 6619 1 27 . 1 1 5 5 PRO HD3 H 1 3.867 0.02 . 2 . . . . 5 PRO HD2 . 6619 1 28 . 1 1 6 6 GLY H H 1 8.226 0.02 . 1 . . . . 6 GLY HN . 6619 1 29 . 1 1 6 6 GLY HA2 H 1 3.978 0.02 . 2 . . . . 6 GLY HA2 . 6619 1 30 . 1 1 7 7 LYS H H 1 8.047 0.02 . 1 . . . . 7 LYS HN . 6619 1 31 . 1 1 7 7 LYS HA H 1 4.329 0.02 . 1 . . . . 7 LYS HA . 6619 1 32 . 1 1 7 7 LYS HB2 H 1 1.938 0.02 . 2 . . . . 7 LYS HB2 . 6619 1 33 . 1 1 7 7 LYS HG2 H 1 1.515 0.02 . 2 . . . . 7 LYS HG2 . 6619 1 34 . 1 1 8 8 VAL H H 1 7.755 0.02 . 1 . . . . 8 VAL HN . 6619 1 35 . 1 1 8 8 VAL HA H 1 3.953 0.02 . 1 . . . . 8 VAL HA . 6619 1 36 . 1 1 8 8 VAL HB H 1 2.191 0.02 . 1 . . . . 8 VAL HB . 6619 1 37 . 1 1 8 8 VAL HG11 H 1 0.986 0.02 . 2 . . . . 8 VAL HG1 . 6619 1 38 . 1 1 8 8 VAL HG12 H 1 0.986 0.02 . 2 . . . . 8 VAL HG1 . 6619 1 39 . 1 1 8 8 VAL HG13 H 1 0.986 0.02 . 2 . . . . 8 VAL HG1 . 6619 1 40 . 1 1 8 8 VAL HG21 H 1 1.024 0.02 . 2 . . . . 8 VAL HG2 . 6619 1 41 . 1 1 8 8 VAL HG22 H 1 1.024 0.02 . 2 . . . . 8 VAL HG2 . 6619 1 42 . 1 1 8 8 VAL HG23 H 1 1.024 0.02 . 2 . . . . 8 VAL HG2 . 6619 1 43 . 1 1 9 9 LEU H H 1 7.936 0.02 . 1 . . . . 9 LEU HN . 6619 1 44 . 1 1 9 9 LEU HA H 1 4.258 0.02 . 1 . . . . 9 LEU HA . 6619 1 45 . 1 1 9 9 LEU HB2 H 1 1.750 0.02 . 2 . . . . 9 LEU HB2 . 6619 1 46 . 1 1 9 9 LEU HD11 H 1 0.898 0.02 . 2 . . . . 9 LEU HD1 . 6619 1 47 . 1 1 9 9 LEU HD12 H 1 0.898 0.02 . 2 . . . . 9 LEU HD1 . 6619 1 48 . 1 1 9 9 LEU HD13 H 1 0.898 0.02 . 2 . . . . 9 LEU HD1 . 6619 1 49 . 1 1 10 10 ASP H H 1 8.067 0.02 . 1 . . . . 10 ASP HN . 6619 1 50 . 1 1 10 10 ASP HA H 1 4.521 0.02 . 1 . . . . 10 ASP HA . 6619 1 51 . 1 1 10 10 ASP HB2 H 1 2.828 0.02 . 2 . . . . 10 ASP HB1 . 6619 1 52 . 1 1 10 10 ASP HB3 H 1 2.898 0.02 . 2 . . . . 10 ASP HB2 . 6619 1 53 . 1 1 11 11 LYS H H 1 7.818 0.02 . 1 . . . . 11 LYS HN . 6619 1 54 . 1 1 11 11 LYS HA H 1 4.144 0.02 . 1 . . . . 11 LYS HA . 6619 1 55 . 1 1 11 11 LYS HB2 H 1 1.678 0.02 . 2 . . . . 11 LYS HB1 . 6619 1 56 . 1 1 11 11 LYS HB3 H 1 1.866 0.02 . 2 . . . . 11 LYS HB2 . 6619 1 57 . 1 1 11 11 LYS HG2 H 1 1.368 0.02 . 2 . . . . 11 LYS HG1 . 6619 1 58 . 1 1 11 11 LYS HG3 H 1 1.409 0.02 . 2 . . . . 11 LYS HG2 . 6619 1 59 . 1 1 12 12 PHE H H 1 8.447 0.02 . 1 . . . . 12 PHE HN . 6619 1 60 . 1 1 12 12 PHE HA H 1 4.011 0.02 . 1 . . . . 12 PHE HA . 6619 1 61 . 1 1 12 12 PHE HB2 H 1 3.159 0.02 . 2 . . . . 12 PHE HB1 . 6619 1 62 . 1 1 12 12 PHE HB3 H 1 3.228 0.02 . 2 . . . . 12 PHE HB2 . 6619 1 63 . 1 1 12 12 PHE HD1 H 1 7.238 0.02 . 3 . . . . 12 PHE HD1 . 6619 1 64 . 1 1 13 13 GLY H H 1 8.449 0.02 . 1 . . . . 13 GLY HN . 6619 1 65 . 1 1 13 13 GLY HA2 H 1 3.790 0.02 . 2 . . . . 13 GLY HA1 . 6619 1 66 . 1 1 13 13 GLY HA3 H 1 4.008 0.02 . 2 . . . . 13 GLY HA2 . 6619 1 67 . 1 1 14 14 LYS H H 1 7.841 0.02 . 1 . . . . 14 LYS HN . 6619 1 68 . 1 1 14 14 LYS HA H 1 4.212 0.02 . 1 . . . . 14 LYS HA . 6619 1 69 . 1 1 14 14 LYS HB2 H 1 1.941 0.02 . 2 . . . . 14 LYS HB1 . 6619 1 70 . 1 1 14 14 LYS HB3 H 1 2.017 0.02 . 2 . . . . 14 LYS HB2 . 6619 1 71 . 1 1 14 14 LYS HG2 H 1 1.652 0.02 . 2 . . . . 14 LYS HG2 . 6619 1 72 . 1 1 14 14 LYS HD2 H 1 1.741 0.02 . 2 . . . . 14 LYS HD2 . 6619 1 73 . 1 1 15 15 ILE H H 1 7.721 0.02 . 1 . . . . 15 ILE HN . 6619 1 74 . 1 1 15 15 ILE HA H 1 3.930 0.02 . 1 . . . . 15 ILE HA . 6619 1 75 . 1 1 15 15 ILE HB H 1 2.029 0.02 . 1 . . . . 15 ILE HB . 6619 1 76 . 1 1 15 15 ILE HG12 H 1 1.703 0.02 . 1 . . . . 15 ILE HG11 . 6619 1 77 . 1 1 15 15 ILE HG13 H 1 1.232 0.02 . 1 . . . . 15 ILE HG12 . 6619 1 78 . 1 1 15 15 ILE HG21 H 1 0.938 0.02 . 1 . . . . 15 ILE HG2 . 6619 1 79 . 1 1 15 15 ILE HG22 H 1 0.938 0.02 . 1 . . . . 15 ILE HG2 . 6619 1 80 . 1 1 15 15 ILE HG23 H 1 0.938 0.02 . 1 . . . . 15 ILE HG2 . 6619 1 81 . 1 1 16 16 VAL H H 1 8.068 0.02 . 1 . . . . 16 VAL HN . 6619 1 82 . 1 1 16 16 VAL HA H 1 3.602 0.02 . 1 . . . . 16 VAL HA . 6619 1 83 . 1 1 16 16 VAL HB H 1 1.926 0.02 . 1 . . . . 16 VAL HB . 6619 1 84 . 1 1 16 16 VAL HG11 H 1 0.844 0.02 . 2 . . . . 16 VAL HG1 . 6619 1 85 . 1 1 16 16 VAL HG12 H 1 0.844 0.02 . 2 . . . . 16 VAL HG1 . 6619 1 86 . 1 1 16 16 VAL HG13 H 1 0.844 0.02 . 2 . . . . 16 VAL HG1 . 6619 1 87 . 1 1 16 16 VAL HG21 H 1 0.882 0.02 . 2 . . . . 16 VAL HG2 . 6619 1 88 . 1 1 16 16 VAL HG22 H 1 0.882 0.02 . 2 . . . . 16 VAL HG2 . 6619 1 89 . 1 1 16 16 VAL HG23 H 1 0.882 0.02 . 2 . . . . 16 VAL HG2 . 6619 1 90 . 1 1 17 17 GLY H H 1 8.038 0.02 . 1 . . . . 17 GLY HN . 6619 1 91 . 1 1 17 17 GLY HA2 H 1 3.789 0.02 . 2 . . . . 17 GLY HA1 . 6619 1 92 . 1 1 17 17 GLY HA3 H 1 3.875 0.02 . 2 . . . . 17 GLY HA2 . 6619 1 93 . 1 1 18 18 LYS H H 1 7.546 0.02 . 1 . . . . 18 LYS HN . 6619 1 94 . 1 1 18 18 LYS HA H 1 4.142 0.02 . 1 . . . . 18 LYS HA . 6619 1 95 . 1 1 18 18 LYS HB2 H 1 1.748 0.02 . 2 . . . . 18 LYS HB1 . 6619 1 96 . 1 1 18 18 LYS HB3 H 1 2.048 0.02 . 2 . . . . 18 LYS HB2 . 6619 1 97 . 1 1 18 18 LYS HG2 H 1 1.503 0.02 . 2 . . . . 18 LYS HG1 . 6619 1 98 . 1 1 18 18 LYS HG3 H 1 1.627 0.02 . 2 . . . . 18 LYS HG2 . 6619 1 99 . 1 1 19 19 VAL H H 1 7.991 0.02 . 1 . . . . 19 VAL HN . 6619 1 100 . 1 1 19 19 VAL HA H 1 3.698 0.02 . 1 . . . . 19 VAL HA . 6619 1 101 . 1 1 19 19 VAL HB H 1 2.266 0.02 . 1 . . . . 19 VAL HB . 6619 1 102 . 1 1 19 19 VAL HG11 H 1 0.952 0.02 . 2 . . . . 19 VAL HG1 . 6619 1 103 . 1 1 19 19 VAL HG12 H 1 0.952 0.02 . 2 . . . . 19 VAL HG1 . 6619 1 104 . 1 1 19 19 VAL HG13 H 1 0.952 0.02 . 2 . . . . 19 VAL HG1 . 6619 1 105 . 1 1 19 19 VAL HG21 H 1 1.046 0.02 . 2 . . . . 19 VAL HG2 . 6619 1 106 . 1 1 19 19 VAL HG22 H 1 1.046 0.02 . 2 . . . . 19 VAL HG2 . 6619 1 107 . 1 1 19 19 VAL HG23 H 1 1.046 0.02 . 2 . . . . 19 VAL HG2 . 6619 1 108 . 1 1 20 20 LEU H H 1 7.943 0.02 . 1 . . . . 20 LEU HN . 6619 1 109 . 1 1 20 20 LEU HA H 1 4.151 0.02 . 1 . . . . 20 LEU HA . 6619 1 110 . 1 1 20 20 LEU HB2 H 1 1.889 0.02 . 2 . . . . 20 LEU HB2 . 6619 1 111 . 1 1 20 20 LEU HD11 H 1 0.950 0.02 . 2 . . . . 20 LEU HD1 . 6619 1 112 . 1 1 20 20 LEU HD12 H 1 0.950 0.02 . 2 . . . . 20 LEU HD1 . 6619 1 113 . 1 1 20 20 LEU HD13 H 1 0.950 0.02 . 2 . . . . 20 LEU HD1 . 6619 1 114 . 1 1 20 20 LEU HD21 H 1 0.865 0.02 . 2 . . . . 20 LEU HD2 . 6619 1 115 . 1 1 20 20 LEU HD22 H 1 0.865 0.02 . 2 . . . . 20 LEU HD2 . 6619 1 116 . 1 1 20 20 LEU HD23 H 1 0.865 0.02 . 2 . . . . 20 LEU HD2 . 6619 1 117 . 1 1 21 21 LYS H H 1 7.690 0.02 . 1 . . . . 21 LYS HN . 6619 1 118 . 1 1 21 21 LYS HA H 1 4.096 0.02 . 1 . . . . 21 LYS HA . 6619 1 119 . 1 1 21 21 LYS HB2 H 1 1.662 0.02 . 2 . . . . 21 LYS HB1 . 6619 1 120 . 1 1 21 21 LYS HB3 H 1 1.983 0.02 . 2 . . . . 21 LYS HB2 . 6619 1 121 . 1 1 21 21 LYS HG2 H 1 1.494 0.02 . 2 . . . . 21 LYS HG2 . 6619 1 122 . 1 1 21 21 LYS HD2 H 1 1.736 0.02 . 2 . . . . 21 LYS HD2 . 6619 1 123 . 1 1 22 22 GLN H H 1 7.907 0.02 . 1 . . . . 22 GLN HN . 6619 1 124 . 1 1 22 22 GLN HA H 1 4.256 0.02 . 1 . . . . 22 GLN HA . 6619 1 125 . 1 1 22 22 GLN HB2 H 1 2.264 0.02 . 2 . . . . 22 GLN HB1 . 6619 1 126 . 1 1 22 22 GLN HB3 H 1 2.569 0.02 . 2 . . . . 22 GLN HB2 . 6619 1 127 . 1 1 23 23 LEU H H 1 7.939 0.02 . 1 . . . . 23 LEU HN . 6619 1 128 . 1 1 23 23 LEU HA H 1 4.141 0.02 . 1 . . . . 23 LEU HA . 6619 1 129 . 1 1 23 23 LEU HB2 H 1 1.751 0.02 . 2 . . . . 23 LEU HB2 . 6619 1 130 . 1 1 23 23 LEU HD11 H 1 1.065 0.02 . 2 . . . . 23 LEU HD1 . 6619 1 131 . 1 1 23 23 LEU HD12 H 1 1.065 0.02 . 2 . . . . 23 LEU HD1 . 6619 1 132 . 1 1 23 23 LEU HD13 H 1 1.065 0.02 . 2 . . . . 23 LEU HD1 . 6619 1 133 . 1 1 23 23 LEU HD21 H 1 1.023 0.02 . 2 . . . . 23 LEU HD2 . 6619 1 134 . 1 1 23 23 LEU HD22 H 1 1.023 0.02 . 2 . . . . 23 LEU HD2 . 6619 1 135 . 1 1 23 23 LEU HD23 H 1 1.023 0.02 . 2 . . . . 23 LEU HD2 . 6619 1 136 . 1 1 24 24 LYS H H 1 8.217 0.02 . 1 . . . . 24 LYS HN . 6619 1 137 . 1 1 24 24 LYS HA H 1 4.259 0.02 . 1 . . . . 24 LYS HA . 6619 1 138 . 1 1 24 24 LYS HB2 H 1 1.868 0.02 . 2 . . . . 24 LYS HB2 . 6619 1 139 . 1 1 24 24 LYS HG2 H 1 1.611 0.02 . 2 . . . . 24 LYS HG2 . 6619 1 140 . 1 1 25 25 LYS H H 1 7.886 0.02 . 1 . . . . 25 LYS HN . 6619 1 141 . 1 1 25 25 LYS HA H 1 4.318 0.02 . 1 . . . . 25 LYS HA . 6619 1 142 . 1 1 25 25 LYS HB2 H 1 1.751 0.02 . 2 . . . . 25 LYS HB1 . 6619 1 143 . 1 1 25 25 LYS HB3 H 1 1.961 0.02 . 2 . . . . 25 LYS HB2 . 6619 1 144 . 1 1 25 25 LYS HG2 H 1 1.515 0.02 . 2 . . . . 25 LYS HG2 . 6619 1 145 . 1 1 26 26 VAL H H 1 7.790 0.02 . 1 . . . . 26 VAL HN . 6619 1 146 . 1 1 26 26 VAL HA H 1 4.234 0.02 . 1 . . . . 26 VAL HA . 6619 1 147 . 1 1 26 26 VAL HB H 1 2.013 0.02 . 1 . . . . 26 VAL HB . 6619 1 148 . 1 1 26 26 VAL HG21 H 1 0.934 0.02 . 2 . . . . 26 VAL HG2 . 6619 1 149 . 1 1 26 26 VAL HG22 H 1 0.934 0.02 . 2 . . . . 26 VAL HG2 . 6619 1 150 . 1 1 26 26 VAL HG23 H 1 0.934 0.02 . 2 . . . . 26 VAL HG2 . 6619 1 151 . 1 1 27 27 SER H H 1 7.871 0.02 . 1 . . . . 27 SER HN . 6619 1 152 . 1 1 27 27 SER HA H 1 4.445 0.02 . 1 . . . . 27 SER HA . 6619 1 153 . 1 1 27 27 SER HB2 H 1 3.930 0.02 . 2 . . . . 27 SER HB2 . 6619 1 stop_ save_