################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20104 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 2 '2D 1H-1H NOESY' . . . 20104 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.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 GLY HA2 H 1 4.038 0.000 . 2 . . . . . 1 GLY HA2 . 20104 1 2 . 1 1 1 1 GLY HA3 H 1 3.954 0.000 . 2 . . . . . 1 GLY HA3 . 20104 1 3 . 1 1 2 2 LEU H H 1 8.917 0.001 . 1 . . . . . 2 LEU H . 20104 1 4 . 1 1 2 2 LEU HA H 1 4.389 0.000 . 1 . . . . . 2 LEU HA . 20104 1 5 . 1 1 2 2 LEU HB2 H 1 1.722 0.000 . 2 . . . . . 2 LEU QB . 20104 1 6 . 1 1 2 2 LEU HB3 H 1 1.722 0.000 . 2 . . . . . 2 LEU QB . 20104 1 7 . 1 1 2 2 LEU HD11 H 1 0.957 0.000 . . . . . . . 2 LEU QD1 . 20104 1 8 . 1 1 2 2 LEU HD12 H 1 0.957 0.000 . . . . . . . 2 LEU QD1 . 20104 1 9 . 1 1 2 2 LEU HD13 H 1 0.957 0.000 . . . . . . . 2 LEU QD1 . 20104 1 10 . 1 1 2 2 LEU HD21 H 1 0.927 0.000 . . . . . . . 2 LEU QD2 . 20104 1 11 . 1 1 2 2 LEU HD22 H 1 0.927 0.000 . . . . . . . 2 LEU QD2 . 20104 1 12 . 1 1 2 2 LEU HD23 H 1 0.927 0.000 . . . . . . . 2 LEU QD2 . 20104 1 13 . 1 1 2 2 LEU HG H 1 1.656 0.000 . 1 . . . . . 2 LEU HG . 20104 1 14 . 1 1 3 3 LEU H H 1 8.421 0.001 . 1 . . . . . 3 LEU H . 20104 1 15 . 1 1 3 3 LEU HA H 1 4.387 0.004 . 1 . . . . . 3 LEU HA . 20104 1 16 . 1 1 3 3 LEU HB2 H 1 1.716 0.000 . 2 . . . . . 3 LEU QB . 20104 1 17 . 1 1 3 3 LEU HB3 H 1 1.716 0.000 . 2 . . . . . 3 LEU QB . 20104 1 18 . 1 1 3 3 LEU HD11 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 19 . 1 1 3 3 LEU HD12 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 20 . 1 1 3 3 LEU HD13 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 21 . 1 1 3 3 LEU HD21 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 22 . 1 1 3 3 LEU HD22 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 23 . 1 1 3 3 LEU HD23 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 24 . 1 1 4 4 GLY H H 1 8.638 0.001 . 1 . . . . . 4 GLY H . 20104 1 25 . 1 1 4 4 GLY HA2 H 1 4.127 0.000 . 2 . . . . . 4 GLY HA2 . 20104 1 26 . 1 1 4 4 GLY HA3 H 1 3.821 0.006 . 2 . . . . . 4 GLY HA3 . 20104 1 27 . 1 1 5 5 PRO HA H 1 4.257 0.002 . 1 . . . . . 5 PRO HA . 20104 1 28 . 1 1 5 5 PRO HB2 H 1 2.398 0.000 . 2 . . . . . 5 PRO HB2 . 20104 1 29 . 1 1 5 5 PRO HB3 H 1 2.214 0.001 . 2 . . . . . 5 PRO HB3 . 20104 1 30 . 1 1 5 5 PRO HD2 H 1 3.748 0.000 . 2 . . . . . 5 PRO HD2 . 20104 1 31 . 1 1 5 5 PRO HD3 H 1 3.675 0.002 . 2 . . . . . 5 PRO HD3 . 20104 1 32 . 1 1 6 6 LEU H H 1 7.820 0.002 . 1 . . . . . 6 LEU H . 20104 1 33 . 1 1 6 6 LEU HA H 1 4.102 0.001 . 1 . . . . . 6 LEU HA . 20104 1 34 . 1 1 6 6 LEU HB2 H 1 1.897 0.003 . 2 . . . . . 6 LEU QB . 20104 1 35 . 1 1 6 6 LEU HB3 H 1 1.897 0.003 . 2 . . . . . 6 LEU QB . 20104 1 36 . 1 1 6 6 LEU HD11 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 37 . 1 1 6 6 LEU HD12 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 38 . 1 1 6 6 LEU HD13 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 39 . 1 1 6 6 LEU HD21 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 40 . 1 1 6 6 LEU HD22 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 41 . 1 1 6 6 LEU HD23 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 42 . 1 1 7 7 LEU H H 1 8.442 0.009 . 1 . . . . . 7 LEU H . 20104 1 43 . 1 1 7 7 LEU HA H 1 4.104 0.001 . 1 . . . . . 7 LEU HA . 20104 1 44 . 1 1 7 7 LEU HB2 H 1 2.043 0.005 . 2 . . . . . 7 LEU HB2 . 20104 1 45 . 1 1 7 7 LEU HB3 H 1 1.918 0.004 . 2 . . . . . 7 LEU HB3 . 20104 1 46 . 1 1 7 7 LEU HD11 H 1 0.919 0.001 . . . . . . . 7 LEU QD1 . 20104 1 47 . 1 1 7 7 LEU HD12 H 1 0.919 0.001 . . . . . . . 7 LEU QD1 . 20104 1 48 . 1 1 7 7 LEU HD13 H 1 0.919 0.001 . . . . . . . 7 LEU QD1 . 20104 1 49 . 1 1 7 7 LEU HD21 H 1 0.853 0.005 . . . . . . . 7 LEU QD2 . 20104 1 50 . 1 1 7 7 LEU HD22 H 1 0.853 0.005 . . . . . . . 7 LEU QD2 . 20104 1 51 . 1 1 7 7 LEU HD23 H 1 0.853 0.005 . . . . . . . 7 LEU QD2 . 20104 1 52 . 1 1 8 8 LYS H H 1 8.006 0.002 . 1 . . . . . 8 LYS H . 20104 1 53 . 1 1 8 8 LYS HA H 1 4.047 0.003 . 1 . . . . . 8 LYS HA . 20104 1 54 . 1 1 8 8 LYS HB2 H 1 1.645 0.000 . 2 . . . . . 8 LYS HB2 . 20104 1 55 . 1 1 8 8 LYS HB3 H 1 1.524 0.000 . 2 . . . . . 8 LYS HB3 . 20104 1 56 . 1 1 9 9 ILE H H 1 7.963 0.002 . 1 . . . . . 9 ILE H . 20104 1 57 . 1 1 9 9 ILE HA H 1 3.815 0.002 . 1 . . . . . 9 ILE HA . 20104 1 58 . 1 1 9 9 ILE HB H 1 2.038 0.003 . 1 . . . . . 9 ILE HB . 20104 1 59 . 1 1 9 9 ILE HD11 H 1 0.870 0.003 . . . . . . . 9 ILE QD1 . 20104 1 60 . 1 1 9 9 ILE HD12 H 1 0.870 0.003 . . . . . . . 9 ILE QD1 . 20104 1 61 . 1 1 9 9 ILE HD13 H 1 0.870 0.003 . . . . . . . 9 ILE QD1 . 20104 1 62 . 1 1 9 9 ILE HG12 H 1 1.873 0.002 . 2 . . . . . 9 ILE HG12 . 20104 1 63 . 1 1 9 9 ILE HG13 H 1 1.156 0.001 . 2 . . . . . 9 ILE HG13 . 20104 1 64 . 1 1 9 9 ILE HG21 H 1 0.930 0.001 . . . . . . . 9 ILE QG2 . 20104 1 65 . 1 1 9 9 ILE HG22 H 1 0.930 0.001 . . . . . . . 9 ILE QG2 . 20104 1 66 . 1 1 9 9 ILE HG23 H 1 0.930 0.001 . . . . . . . 9 ILE QG2 . 20104 1 67 . 1 1 10 10 ALA H H 1 8.521 0.001 . 1 . . . . . 10 ALA H . 20104 1 68 . 1 1 10 10 ALA HA H 1 3.978 0.002 . 1 . . . . . 10 ALA HA . 20104 1 69 . 1 1 10 10 ALA HB1 H 1 1.476 0.001 . . . . . . . 10 ALA QB . 20104 1 70 . 1 1 10 10 ALA HB2 H 1 1.476 0.001 . . . . . . . 10 ALA QB . 20104 1 71 . 1 1 10 10 ALA HB3 H 1 1.476 0.001 . . . . . . . 10 ALA QB . 20104 1 72 . 1 1 11 11 ALA H H 1 8.184 0.002 . 1 . . . . . 11 ALA H . 20104 1 73 . 1 1 11 11 ALA HA H 1 4.114 0.001 . 1 . . . . . 11 ALA HA . 20104 1 74 . 1 1 11 11 ALA HB1 H 1 1.530 0.003 . . . . . . . 11 ALA QB . 20104 1 75 . 1 1 11 11 ALA HB2 H 1 1.530 0.003 . . . . . . . 11 ALA QB . 20104 1 76 . 1 1 11 11 ALA HB3 H 1 1.530 0.003 . . . . . . . 11 ALA QB . 20104 1 77 . 1 1 12 12 LYS H H 1 7.771 0.002 . 1 . . . . . 12 LYS H . 20104 1 78 . 1 1 12 12 LYS HA H 1 4.247 0.002 . 1 . . . . . 12 LYS HA . 20104 1 79 . 1 1 12 12 LYS HB2 H 1 2.029 0.001 . 2 . . . . . 12 LYS QB . 20104 1 80 . 1 1 12 12 LYS HB3 H 1 2.029 0.001 . 2 . . . . . 12 LYS QB . 20104 1 81 . 1 1 13 13 VAL H H 1 8.206 0.002 . 1 . . . . . 13 VAL H . 20104 1 82 . 1 1 13 13 VAL HA H 1 4.029 0.003 . 1 . . . . . 13 VAL HA . 20104 1 83 . 1 1 13 13 VAL HB H 1 2.249 0.009 . 1 . . . . . 13 VAL HB . 20104 1 84 . 1 1 13 13 VAL HG11 H 1 1.055 0.001 . . . . . . . 13 VAL QG1 . 20104 1 85 . 1 1 13 13 VAL HG12 H 1 1.055 0.001 . . . . . . . 13 VAL QG1 . 20104 1 86 . 1 1 13 13 VAL HG13 H 1 1.055 0.001 . . . . . . . 13 VAL QG1 . 20104 1 87 . 1 1 13 13 VAL HG21 H 1 0.985 0.007 . . . . . . . 13 VAL QG2 . 20104 1 88 . 1 1 13 13 VAL HG22 H 1 0.985 0.007 . . . . . . . 13 VAL QG2 . 20104 1 89 . 1 1 13 13 VAL HG23 H 1 0.985 0.007 . . . . . . . 13 VAL QG2 . 20104 1 90 . 1 1 14 14 GLY H H 1 8.434 0.004 . 1 . . . . . 14 GLY H . 20104 1 91 . 1 1 14 14 GLY HA2 H 1 3.929 0.007 . 2 . . . . . 14 GLY QA . 20104 1 92 . 1 1 14 14 GLY HA3 H 1 3.929 0.007 . 2 . . . . . 14 GLY QA . 20104 1 93 . 1 1 15 15 SER H H 1 8.207 0.001 . 1 . . . . . 15 SER H . 20104 1 94 . 1 1 15 15 SER HA H 1 4.312 0.003 . 1 . . . . . 15 SER HA . 20104 1 95 . 1 1 15 15 SER HB2 H 1 3.950 0.005 . 2 . . . . . 15 SER QB . 20104 1 96 . 1 1 15 15 SER HB3 H 1 3.950 0.005 . 2 . . . . . 15 SER QB . 20104 1 97 . 1 1 16 16 ASN H H 1 8.293 0.002 . 1 . . . . . 16 ASN H . 20104 1 98 . 1 1 16 16 ASN HA H 1 4.677 0.001 . 1 . . . . . 16 ASN HA . 20104 1 99 . 1 1 16 16 ASN HB2 H 1 2.879 0.001 . 2 . . . . . 16 ASN QB . 20104 1 100 . 1 1 16 16 ASN HB3 H 1 2.879 0.001 . 2 . . . . . 16 ASN QB . 20104 1 101 . 1 1 16 16 ASN HD21 H 1 7.668 0.001 . 2 . . . . . 16 ASN HD21 . 20104 1 102 . 1 1 16 16 ASN HD22 H 1 7.000 0.001 . 2 . . . . . 16 ASN HD22 . 20104 1 103 . 1 1 17 17 LEU H H 1 8.081 0.001 . 1 . . . . . 17 LEU H . 20104 1 104 . 1 1 17 17 LEU HA H 1 4.262 0.002 . 1 . . . . . 17 LEU HA . 20104 1 105 . 1 1 17 17 LEU HB2 H 1 1.789 0.000 . 2 . . . . . 17 LEU HB2 . 20104 1 106 . 1 1 17 17 LEU HB3 H 1 1.614 0.000 . 2 . . . . . 17 LEU HB3 . 20104 1 107 . 1 1 17 17 LEU HD11 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 108 . 1 1 17 17 LEU HD12 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 109 . 1 1 17 17 LEU HD13 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 110 . 1 1 17 17 LEU HD21 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 111 . 1 1 17 17 LEU HD22 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 112 . 1 1 17 17 LEU HD23 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 113 . 1 1 18 18 LEU H H 1 7.806 0.004 . 1 . . . . . 18 LEU H . 20104 1 114 . 1 1 18 18 LEU HA H 1 4.303 0.000 . 1 . . . . . 18 LEU HA . 20104 1 115 . 1 1 18 18 LEU HB2 H 1 1.791 0.000 . 2 . . . . . 18 LEU HB2 . 20104 1 116 . 1 1 18 18 LEU HB3 H 1 1.661 0.000 . 2 . . . . . 18 LEU HB3 . 20104 1 stop_ save_