################################### # 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 30714 _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 TOCSY' . . . 30714 1 2 '2D 1H-1H NOESY' . . . 30714 1 3 '2D 1H-1H TOCSY' . . . 30714 1 4 '2D 1H-1H NOESY' . . . 30714 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 CYS HA H 1 4.492 0.001 . 1 . . . . A 1 CYS HA . 30714 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.155 0.008 . 2 . . . . A 1 CYS HB2 . 30714 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.248 0.023 . 2 . . . . A 1 CYS HB3 . 30714 1 4 . 1 . 1 2 2 CYS H H 1 8.959 0.003 . 1 . . . . A 2 CYS H . 30714 1 5 . 1 . 1 2 2 CYS HA H 1 4.798 0.005 . 1 . . . . A 2 CYS HA . 30714 1 6 . 1 . 1 2 2 CYS HB2 H 1 2.918 0.005 . 2 . . . . A 2 CYS HB2 . 30714 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.020 0.001 . 2 . . . . A 2 CYS HB3 . 30714 1 8 . 1 . 1 3 3 ILE H H 1 9.097 0.470 . 1 . . . . A 3 ILE H . 30714 1 9 . 1 . 1 3 3 ILE HA H 1 3.843 0.327 . 1 . . . . A 3 ILE HA . 30714 1 10 . 1 . 1 3 3 ILE HB H 1 2.302 0.322 . 1 . . . . A 3 ILE HB . 30714 1 11 . 1 . 1 3 3 ILE HG12 H 1 1.160 0.004 . 2 . . . . A 3 ILE HG12 . 30714 1 12 . 1 . 1 3 3 ILE HG13 H 1 1.535 0.005 . 2 . . . . A 3 ILE HG13 . 30714 1 13 . 1 . 1 3 3 ILE HG21 H 1 0.996 0.002 . 1 . . . . A 3 ILE HG21 . 30714 1 14 . 1 . 1 3 3 ILE HG22 H 1 0.996 0.002 . 1 . . . . A 3 ILE HG22 . 30714 1 15 . 1 . 1 3 3 ILE HG23 H 1 0.996 0.002 . 1 . . . . A 3 ILE HG23 . 30714 1 16 . 1 . 1 3 3 ILE HD11 H 1 0.882 0.003 . 1 . . . . A 3 ILE HD11 . 30714 1 17 . 1 . 1 3 3 ILE HD12 H 1 0.882 0.003 . 1 . . . . A 3 ILE HD12 . 30714 1 18 . 1 . 1 3 3 ILE HD13 H 1 0.882 0.003 . 1 . . . . A 3 ILE HD13 . 30714 1 19 . 1 . 1 4 4 DBB H H 1 7.844 0.010 . 1 . . . . A 4 DBB H . 30714 1 20 . 1 . 1 4 4 DBB HA H 1 4.333 0.002 . 1 . . . . A 4 DBB HA . 30714 1 21 . 1 . 1 5 5 GLY H H 1 8.456 0.002 . 1 . . . . A 5 GLY H . 30714 1 22 . 1 . 1 5 5 GLY HA2 H 1 3.934 0.004 . 2 . . . . A 5 GLY HA2 . 30714 1 23 . 1 . 1 5 5 GLY HA3 H 1 4.291 0.009 . 2 . . . . A 5 GLY HA3 . 30714 1 24 . 1 . 1 6 6 GLU H H 1 8.669 0.004 . 1 . . . . A 6 GLU H . 30714 1 25 . 1 . 1 6 6 GLU HA H 1 4.563 0.018 . 1 . . . . A 6 GLU HA . 30714 1 26 . 1 . 1 6 6 GLU HB2 H 1 1.911 0.004 . 2 . . . . A 6 GLU HB2 . 30714 1 27 . 1 . 1 6 6 GLU HB3 H 1 1.911 0.004 . 2 . . . . A 6 GLU HB3 . 30714 1 28 . 1 . 1 6 6 GLU HG2 H 1 2.296 0.006 . 2 . . . . A 6 GLU HG2 . 30714 1 29 . 1 . 1 6 6 GLU HG3 H 1 2.474 0.007 . 2 . . . . A 6 GLU HG3 . 30714 1 30 . 1 . 1 7 7 SER H H 1 8.050 0.010 . 1 . . . . A 7 SER H . 30714 1 31 . 1 . 1 7 7 SER HA H 1 4.773 0.005 . 1 . . . . A 7 SER HA . 30714 1 32 . 1 . 1 7 7 SER HB2 H 1 3.919 0.008 . 2 . . . . A 7 SER HB2 . 30714 1 33 . 1 . 1 7 7 SER HB3 H 1 3.946 0.003 . 2 . . . . A 7 SER HB3 . 30714 1 34 . 1 . 1 8 8 PRO HA H 1 4.465 0.008 . 1 . . . . A 8 PRO HA . 30714 1 35 . 1 . 1 8 8 PRO HB3 H 1 2.319 0.004 . 2 . . . . A 8 PRO HB3 . 30714 1 36 . 1 . 1 8 8 PRO HG2 H 1 2.000 0.006 . 2 . . . . A 8 PRO HG2 . 30714 1 37 . 1 . 1 8 8 PRO HG3 H 1 2.064 0.004 . 2 . . . . A 8 PRO HG3 . 30714 1 38 . 1 . 1 8 8 PRO HD2 H 1 3.798 0.001 . 2 . . . . A 8 PRO HD2 . 30714 1 39 . 1 . 1 8 8 PRO HD3 H 1 3.892 0.001 . 2 . . . . A 8 PRO HD3 . 30714 1 40 . 1 . 1 9 9 GLY H H 1 8.439 0.006 . 1 . . . . A 9 GLY H . 30714 1 41 . 1 . 1 9 9 GLY HA2 H 1 3.955 0.005 . 2 . . . . A 9 GLY HA2 . 30714 1 42 . 1 . 1 9 9 GLY HA3 H 1 3.955 0.005 . 2 . . . . A 9 GLY HA3 . 30714 1 43 . 1 . 1 10 10 DAL H H 1 7.905 0.006 . 1 . . . . A 10 DAL H . 30714 1 44 . 1 . 1 10 10 DAL HA H 1 4.543 0.008 . 1 . . . . A 10 DAL HA . 30714 1 45 . 1 . 1 10 10 DAL HB1 H 1 3.080 0.006 . 2 . . . . A 10 DAL HB1 . 30714 1 46 . 1 . 1 10 10 DAL HB2 H 1 2.983 0.006 . 2 . . . . A 10 DAL HB2 . 30714 1 47 . 1 . 1 11 11 ALA H H 1 8.523 0.003 . 1 . . . . A 11 ALA H . 30714 1 48 . 1 . 1 11 11 ALA HA H 1 4.542 0.007 . 1 . . . . A 11 ALA HA . 30714 1 49 . 1 . 1 11 11 ALA HB1 H 1 1.347 0.003 . 1 . . . . A 11 ALA HB1 . 30714 1 50 . 1 . 1 11 11 ALA HB2 H 1 1.347 0.003 . 1 . . . . A 11 ALA HB2 . 30714 1 51 . 1 . 1 11 11 ALA HB3 H 1 1.347 0.003 . 1 . . . . A 11 ALA HB3 . 30714 1 52 . 1 . 1 12 12 PRO HA H 1 4.506 0.005 . 1 . . . . A 12 PRO HA . 30714 1 53 . 1 . 1 12 12 PRO HB2 H 1 1.892 0.006 . 2 . . . . A 12 PRO HB2 . 30714 1 54 . 1 . 1 12 12 PRO HB3 H 1 2.310 0.003 . 2 . . . . A 12 PRO HB3 . 30714 1 55 . 1 . 1 12 12 PRO HG2 H 1 2.012 0.007 . 2 . . . . A 12 PRO HG2 . 30714 1 56 . 1 . 1 12 12 PRO HG3 H 1 2.064 0.004 . 2 . . . . A 12 PRO HG3 . 30714 1 57 . 1 . 1 12 12 PRO HD2 H 1 3.619 0.005 . 2 . . . . A 12 PRO HD2 . 30714 1 58 . 1 . 1 12 12 PRO HD3 H 1 3.790 0.004 . 2 . . . . A 12 PRO HD3 . 30714 1 59 . 1 . 1 13 13 DBB H H 1 8.576 0.005 . 1 . . . . A 13 DBB H . 30714 1 60 . 1 . 1 13 13 DBB HA H 1 4.732 0.014 . 1 . . . . A 13 DBB HA . 30714 1 61 . 1 . 1 14 14 ASN H H 1 8.411 0.005 . 1 . . . . A 14 ASN H . 30714 1 62 . 1 . 1 14 14 ASN HA H 1 4.937 0.016 . 1 . . . . A 14 ASN HA . 30714 1 63 . 1 . 1 15 15 ASP H H 1 7.579 0.005 . 1 . . . . A 15 ASP H . 30714 1 64 . 1 . 1 15 15 ASP HA H 1 4.849 0.006 . 1 . . . . A 15 ASP HA . 30714 1 65 . 1 . 1 16 16 TYR H H 1 8.558 0.002 . 1 . . . . A 16 TYR H . 30714 1 66 . 1 . 1 16 16 TYR HA H 1 4.806 0.009 . 1 . . . . A 16 TYR HA . 30714 1 67 . 1 . 1 16 16 TYR HB2 H 1 2.855 0.010 . 2 . . . . A 16 TYR HB2 . 30714 1 68 . 1 . 1 16 16 TYR HB3 H 1 3.032 0.004 . 2 . . . . A 16 TYR HB3 . 30714 1 69 . 1 . 1 16 16 TYR HD1 H 1 7.102 0.008 . 3 . . . . A 16 TYR HD1 . 30714 1 70 . 1 . 1 16 16 TYR HD2 H 1 7.102 0.008 . 3 . . . . A 16 TYR HD2 . 30714 1 71 . 1 . 1 16 16 TYR HE1 H 1 6.829 0.009 . 3 . . . . A 16 TYR HE1 . 30714 1 72 . 1 . 1 16 16 TYR HE2 H 1 6.829 0.009 . 3 . . . . A 16 TYR HE2 . 30714 1 73 . 1 . 1 17 17 LYS H H 1 7.324 0.002 . 1 . . . . A 17 LYS H . 30714 1 74 . 1 . 1 17 17 LYS HA H 1 4.402 1.232 . 1 . . . . A 17 LYS HA . 30714 1 75 . 1 . 1 17 17 LYS HB2 H 1 1.672 0.005 . 2 . . . . A 17 LYS HB2 . 30714 1 76 . 1 . 1 17 17 LYS HB3 H 1 1.770 0.006 . 2 . . . . A 17 LYS HB3 . 30714 1 77 . 1 . 1 17 17 LYS HG2 H 1 0.904 0.010 . 2 . . . . A 17 LYS HG2 . 30714 1 78 . 1 . 1 17 17 LYS HG3 H 1 0.995 0.001 . 2 . . . . A 17 LYS HG3 . 30714 1 79 . 1 . 1 17 17 LYS HD2 H 1 1.567 0.008 . 2 . . . . A 17 LYS HD2 . 30714 1 80 . 1 . 1 17 17 LYS HD3 H 1 1.567 0.008 . 2 . . . . A 17 LYS HD3 . 30714 1 81 . 1 . 1 17 17 LYS HE2 H 1 2.948 0.003 . 2 . . . . A 17 LYS HE2 . 30714 1 82 . 1 . 1 17 17 LYS HE3 H 1 2.948 0.003 . 2 . . . . A 17 LYS HE3 . 30714 1 83 . 1 . 1 17 17 LYS HZ1 H 1 7.535 0.001 . 1 . . . . A 17 LYS HZ1 . 30714 1 84 . 1 . 1 17 17 LYS HZ2 H 1 7.535 0.001 . 1 . . . . A 17 LYS HZ2 . 30714 1 85 . 1 . 1 17 17 LYS HZ3 H 1 7.535 0.001 . 1 . . . . A 17 LYS HZ3 . 30714 1 86 . 1 . 1 18 18 CYS H H 1 7.959 0.004 . 1 . . . . A 18 CYS H . 30714 1 87 . 1 . 1 18 18 CYS HA H 1 4.684 0.014 . 1 . . . . A 18 CYS HA . 30714 1 88 . 1 . 1 19 19 DBB H H 1 7.704 0.004 . 1 . . . . A 19 DBB H . 30714 1 89 . 1 . 1 19 19 DBB HA H 1 4.504 0.007 . 1 . . . . A 19 DBB HA . 30714 1 90 . 1 . 1 20 20 LYS H H 1 7.727 0.004 . 1 . . . . A 20 LYS H . 30714 1 91 . 1 . 1 20 20 LYS HA H 1 4.564 0.001 . 1 . . . . A 20 LYS HA . 30714 1 92 . 1 . 1 20 20 LYS HB2 H 1 1.508 0.007 . 2 . . . . A 20 LYS HB2 . 30714 1 93 . 1 . 1 20 20 LYS HB3 H 1 1.915 0.005 . 2 . . . . A 20 LYS HB3 . 30714 1 94 . 1 . 1 20 20 LYS HG2 H 1 1.300 0.004 . 2 . . . . A 20 LYS HG2 . 30714 1 95 . 1 . 1 20 20 LYS HG3 H 1 1.469 0.006 . 2 . . . . A 20 LYS HG3 . 30714 1 96 . 1 . 1 20 20 LYS HD2 H 1 1.725 0.005 . 2 . . . . A 20 LYS HD2 . 30714 1 97 . 1 . 1 20 20 LYS HD3 H 1 1.725 0.005 . 2 . . . . A 20 LYS HD3 . 30714 1 98 . 1 . 1 20 20 LYS HE2 H 1 3.020 0.004 . 2 . . . . A 20 LYS HE2 . 30714 1 99 . 1 . 1 20 20 LYS HE3 H 1 3.020 0.004 . 2 . . . . A 20 LYS HE3 . 30714 1 100 . 1 . 1 20 20 LYS HZ1 H 1 7.517 0.002 . 1 . . . . A 20 LYS HZ1 . 30714 1 101 . 1 . 1 20 20 LYS HZ2 H 1 7.517 0.002 . 1 . . . . A 20 LYS HZ2 . 30714 1 102 . 1 . 1 20 20 LYS HZ3 H 1 7.517 0.002 . 1 . . . . A 20 LYS HZ3 . 30714 1 103 . 1 . 1 21 21 GLY H H 1 8.247 0.001 . 1 . . . . A 21 GLY H . 30714 1 104 . 1 . 1 21 21 GLY HA2 H 1 3.853 0.009 . 2 . . . . A 21 GLY HA2 . 30714 1 105 . 1 . 1 21 21 GLY HA3 H 1 4.150 0.011 . 2 . . . . A 21 GLY HA3 . 30714 1 106 . 1 . 1 22 22 ARG H H 1 8.285 0.009 . 1 . . . . A 22 ARG H . 30714 1 107 . 1 . 1 22 22 ARG HA H 1 4.647 0.001 . 1 . . . . A 22 ARG HA . 30714 1 108 . 1 . 1 22 22 ARG HB2 H 1 1.686 0.004 . 2 . . . . A 22 ARG HB2 . 30714 1 109 . 1 . 1 22 22 ARG HB3 H 1 1.865 0.003 . 2 . . . . A 22 ARG HB3 . 30714 1 110 . 1 . 1 22 22 ARG HG2 H 1 1.546 0.003 . 2 . . . . A 22 ARG HG2 . 30714 1 111 . 1 . 1 22 22 ARG HG3 H 1 1.602 0.004 . 2 . . . . A 22 ARG HG3 . 30714 1 112 . 1 . 1 22 22 ARG HD2 H 1 3.165 0.004 . 2 . . . . A 22 ARG HD2 . 30714 1 113 . 1 . 1 22 22 ARG HD3 H 1 3.165 0.004 . 2 . . . . A 22 ARG HD3 . 30714 1 114 . 1 . 1 22 22 ARG HH11 H 1 7.166 0.002 . 2 . . . . A 22 ARG HH11 . 30714 1 115 . 1 . 1 22 22 ARG HH12 H 1 7.166 0.002 . 2 . . . . A 22 ARG HH12 . 30714 1 116 . 1 . 1 23 23 GLY H H 1 8.264 0.005 . 1 . . . . A 23 GLY H . 30714 1 117 . 1 . 1 23 23 GLY HA2 H 1 3.932 0.009 . 2 . . . . A 23 GLY HA2 . 30714 1 118 . 1 . 1 23 23 GLY HA3 H 1 4.181 0.010 . 2 . . . . A 23 GLY HA3 . 30714 1 119 . 1 . 1 24 24 PRO HA H 1 4.369 0.008 . 1 . . . . A 24 PRO HA . 30714 1 120 . 1 . 1 24 24 PRO HB2 H 1 1.957 0.010 . 2 . . . . A 24 PRO HB2 . 30714 1 121 . 1 . 1 24 24 PRO HB3 H 1 2.288 0.003 . 2 . . . . A 24 PRO HB3 . 30714 1 122 . 1 . 1 24 24 PRO HG2 H 1 1.997 0.005 . 2 . . . . A 24 PRO HG2 . 30714 1 123 . 1 . 1 24 24 PRO HG3 H 1 2.087 0.005 . 2 . . . . A 24 PRO HG3 . 30714 1 124 . 1 . 1 24 24 PRO HD2 H 1 3.607 0.003 . 2 . . . . A 24 PRO HD2 . 30714 1 125 . 1 . 1 25 25 GLY H H 1 8.675 0.004 . 1 . . . . A 25 GLY H . 30714 1 126 . 1 . 1 25 25 GLY HA2 H 1 3.907 0.012 . 2 . . . . A 25 GLY HA2 . 30714 1 127 . 1 . 1 25 25 GLY HA3 H 1 4.095 0.008 . 2 . . . . A 25 GLY HA3 . 30714 1 128 . 1 . 1 26 26 GLY H H 1 8.298 0.004 . 1 . . . . A 26 GLY H . 30714 1 129 . 1 . 1 26 26 GLY HA2 H 1 3.628 0.003 . 2 . . . . A 26 GLY HA2 . 30714 1 130 . 1 . 1 26 26 GLY HA3 H 1 4.305 0.006 . 2 . . . . A 26 GLY HA3 . 30714 1 131 . 1 . 1 27 27 CYS H H 1 7.873 0.003 . 1 . . . . A 27 CYS H . 30714 1 132 . 1 . 1 27 27 CYS HA H 1 4.382 0.006 . 1 . . . . A 27 CYS HA . 30714 1 133 . 1 . 1 27 27 CYS HB2 H 1 2.506 0.005 . 2 . . . . A 27 CYS HB2 . 30714 1 134 . 1 . 1 27 27 CYS HB3 H 1 2.750 0.006 . 2 . . . . A 27 CYS HB3 . 30714 1 135 . 1 . 1 28 28 TYR H H 1 8.148 0.003 . 1 . . . . A 28 TYR H . 30714 1 136 . 1 . 1 28 28 TYR HA H 1 4.588 0.011 . 1 . . . . A 28 TYR HA . 30714 1 137 . 1 . 1 28 28 TYR HB2 H 1 2.860 0.006 . 2 . . . . A 28 TYR HB2 . 30714 1 138 . 1 . 1 28 28 TYR HB3 H 1 3.174 0.006 . 2 . . . . A 28 TYR HB3 . 30714 1 139 . 1 . 1 28 28 TYR HD1 H 1 7.086 0.005 . 3 . . . . A 28 TYR HD1 . 30714 1 140 . 1 . 1 28 28 TYR HD2 H 1 7.086 0.005 . 3 . . . . A 28 TYR HD2 . 30714 1 141 . 1 . 1 28 28 TYR HE1 H 1 6.846 0.009 . 3 . . . . A 28 TYR HE1 . 30714 1 142 . 1 . 1 28 28 TYR HE2 H 1 6.846 0.009 . 3 . . . . A 28 TYR HE2 . 30714 1 stop_ save_