################################### # 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 17395 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_7.0_300_mM_NaCl _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 1 '2D 1H-1H NOESY' . . . 17395 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 2 2 ASP H H 1 8.118 . . 1 . . . A 2 ASP H . 17395 1 2 . 1 1 2 2 ASP HA H 1 4.436 . . 1 . . . A 2 ASP HA . 17395 1 3 . 1 1 3 3 TYR H H 1 8.226 . . 1 . . . A 3 TYR H . 17395 1 4 . 1 1 3 3 TYR HA H 1 4.546 . . 1 . . . A 3 TYR HA . 17395 1 5 . 1 1 3 3 TYR HB2 H 1 2.938 . . 2 . . . A 3 TYR HB2 . 17395 1 6 . 1 1 3 3 TYR HB3 H 1 3.052 . . 2 . . . A 3 TYR HB3 . 17395 1 7 . 1 1 3 3 TYR HD1 H 1 7.120 . . 2 . . . A 3 TYR HD1 . 17395 1 8 . 1 1 3 3 TYR HD2 H 1 7.120 . . 2 . . . A 3 TYR HD2 . 17395 1 9 . 1 1 3 3 TYR HE1 H 1 6.831 . . 2 . . . A 3 TYR HE1 . 17395 1 10 . 1 1 3 3 TYR HE2 H 1 6.831 . . 2 . . . A 3 TYR HE2 . 17395 1 11 . 1 1 4 4 GLN H H 1 8.316 . . 1 . . . A 4 GLN H . 17395 1 12 . 1 1 4 4 GLN HA H 1 4.350 . . 1 . . . A 4 GLN HA . 17395 1 13 . 1 1 4 4 GLN HG2 H 1 2.283 . . 2 . . . A 4 GLN HG2 . 17395 1 14 . 1 1 4 4 GLN HG3 H 1 2.283 . . 2 . . . A 4 GLN HG3 . 17395 1 15 . 1 1 4 4 GLN HE21 H 1 7.536 . . 2 . . . A 4 GLN HE21 . 17395 1 16 . 1 1 4 4 GLN HE22 H 1 7.536 . . 2 . . . A 4 GLN HE22 . 17395 1 17 . 1 1 5 5 VAL H H 1 8.122 . . 1 . . . A 5 VAL H . 17395 1 18 . 1 1 5 5 VAL HA H 1 4.117 . . 1 . . . A 5 VAL HA . 17395 1 19 . 1 1 5 5 VAL HB H 1 2.093 . . 1 . . . A 5 VAL HB . 17395 1 20 . 1 1 5 5 VAL HG11 H 1 0.952 . . 4 . . . A 5 VAL HG11 . 17395 1 21 . 1 1 5 5 VAL HG12 H 1 0.952 . . 4 . . . A 5 VAL HG12 . 17395 1 22 . 1 1 5 5 VAL HG13 H 1 0.952 . . 4 . . . A 5 VAL HG13 . 17395 1 23 . 1 1 5 5 VAL HG21 H 1 0.952 . . 4 . . . A 5 VAL HG21 . 17395 1 24 . 1 1 5 5 VAL HG22 H 1 0.952 . . 4 . . . A 5 VAL HG22 . 17395 1 25 . 1 1 5 5 VAL HG23 H 1 0.952 . . 4 . . . A 5 VAL HG23 . 17395 1 26 . 1 1 6 6 SER H H 1 8.359 . . 1 . . . A 6 SER H . 17395 1 27 . 1 1 6 6 SER HA H 1 4.505 . . 1 . . . A 6 SER HA . 17395 1 28 . 1 1 6 6 SER HB2 H 1 3.865 . . 2 . . . A 6 SER HB2 . 17395 1 29 . 1 1 6 6 SER HB3 H 1 3.865 . . 2 . . . A 6 SER HB3 . 17395 1 30 . 1 1 7 7 SER H H 1 8.265 . . 1 . . . A 7 SER H . 17395 1 31 . 1 1 7 7 SER HB2 H 1 3.849 . . 2 . . . A 7 SER HB2 . 17395 1 32 . 1 1 7 7 SER HB3 H 1 3.849 . . 2 . . . A 7 SER HB3 . 17395 1 33 . 1 1 8 8 PRO HA H 1 4.396 . . 1 . . . A 8 PRO HA . 17395 1 34 . 1 1 8 8 PRO HB2 H 1 1.739 . . 2 . . . A 8 PRO HB2 . 17395 1 35 . 1 1 8 8 PRO HB3 H 1 2.175 . . 2 . . . A 8 PRO HB3 . 17395 1 36 . 1 1 8 8 PRO HG2 H 1 1.986 . . 2 . . . A 8 PRO HG2 . 17395 1 37 . 1 1 8 8 PRO HG3 H 1 1.986 . . 2 . . . A 8 PRO HG3 . 17395 1 38 . 1 1 8 8 PRO HD2 H 1 3.715 . . 2 . . . A 8 PRO HD2 . 17395 1 39 . 1 1 8 8 PRO HD3 H 1 3.785 . . 2 . . . A 8 PRO HD3 . 17395 1 40 . 1 1 9 9 ILE H H 1 7.972 . . 1 . . . A 9 ILE H . 17395 1 41 . 1 1 9 9 ILE HA H 1 4.030 . . 1 . . . A 9 ILE HA . 17395 1 42 . 1 1 9 9 ILE HB H 1 1.699 . . 1 . . . A 9 ILE HB . 17395 1 43 . 1 1 9 9 ILE HG12 H 1 1.072 . . 9 . . . A 9 ILE HG12 . 17395 1 44 . 1 1 9 9 ILE HG13 H 1 1.331 . . 9 . . . A 9 ILE HG13 . 17395 1 45 . 1 1 9 9 ILE HG21 H 1 0.789 . . 4 . . . A 9 ILE HG21 . 17395 1 46 . 1 1 9 9 ILE HG22 H 1 0.789 . . 4 . . . A 9 ILE HG22 . 17395 1 47 . 1 1 9 9 ILE HG23 H 1 0.789 . . 4 . . . A 9 ILE HG23 . 17395 1 48 . 1 1 9 9 ILE HD11 H 1 0.735 . . 1 . . . A 9 ILE HD11 . 17395 1 49 . 1 1 9 9 ILE HD12 H 1 0.735 . . 1 . . . A 9 ILE HD12 . 17395 1 50 . 1 1 9 9 ILE HD13 H 1 0.735 . . 1 . . . A 9 ILE HD13 . 17395 1 51 . 1 1 10 10 TYS H H 1 8.074 . . 1 . . . A 10 TYS H . 17395 1 52 . 1 1 10 10 TYS HA H 1 4.687 . . 1 . . . A 10 TYS HA . 17395 1 53 . 1 1 10 10 TYS HB2 H 1 2.944 . . 2 . . . A 10 TYS HB2 . 17395 1 54 . 1 1 10 10 TYS HB3 H 1 3.169 . . 2 . . . A 10 TYS HB3 . 17395 1 55 . 1 1 10 10 TYS HD1 H 1 7.222 . . 2 . . . A 10 TYS HD1 . 17395 1 56 . 1 1 10 10 TYS HD2 H 1 7.222 . . 2 . . . A 10 TYS HD2 . 17395 1 57 . 1 1 10 10 TYS HE1 H 1 7.196 . . 2 . . . A 10 TYS HE1 . 17395 1 58 . 1 1 10 10 TYS HE2 H 1 7.196 . . 2 . . . A 10 TYS HE2 . 17395 1 59 . 1 1 11 11 ASP H H 1 8.224 . . 1 . . . A 11 ASP H . 17395 1 60 . 1 1 11 11 ASP HA H 1 4.668 . . 1 . . . A 11 ASP HA . 17395 1 61 . 1 1 11 11 ASP HB2 H 1 2.613 . . 2 . . . A 11 ASP HB2 . 17395 1 62 . 1 1 11 11 ASP HB3 H 1 2.746 . . 2 . . . A 11 ASP HB3 . 17395 1 63 . 1 1 12 12 ILE H H 1 8.109 . . 1 . . . A 12 ILE H . 17395 1 64 . 1 1 12 12 ILE HA H 1 4.096 . . 1 . . . A 12 ILE HA . 17395 1 65 . 1 1 12 12 ILE HB H 1 1.863 . . 1 . . . A 12 ILE HB . 17395 1 66 . 1 1 12 12 ILE HG12 H 1 1.203 . . 9 . . . A 12 ILE HG12 . 17395 1 67 . 1 1 12 12 ILE HG13 H 1 1.441 . . 9 . . . A 12 ILE HG13 . 17395 1 68 . 1 1 12 12 ILE HG21 H 1 0.896 . . 4 . . . A 12 ILE HG21 . 17395 1 69 . 1 1 12 12 ILE HG22 H 1 0.896 . . 4 . . . A 12 ILE HG22 . 17395 1 70 . 1 1 12 12 ILE HG23 H 1 0.896 . . 4 . . . A 12 ILE HG23 . 17395 1 71 . 1 1 12 12 ILE HD11 H 1 0.842 . . 1 . . . A 12 ILE HD11 . 17395 1 72 . 1 1 12 12 ILE HD12 H 1 0.842 . . 1 . . . A 12 ILE HD12 . 17395 1 73 . 1 1 12 12 ILE HD13 H 1 0.842 . . 1 . . . A 12 ILE HD13 . 17395 1 74 . 1 1 13 13 ASN H H 1 8.407 . . 1 . . . A 13 ASN H . 17395 1 75 . 1 1 13 13 ASN HA H 1 4.652 . . 1 . . . A 13 ASN HA . 17395 1 76 . 1 1 13 13 ASN HB2 H 1 2.666 . . 2 . . . A 13 ASN HB2 . 17395 1 77 . 1 1 13 13 ASN HB3 H 1 2.666 . . 2 . . . A 13 ASN HB3 . 17395 1 78 . 1 1 13 13 ASN HD21 H 1 7.643 . . 2 . . . A 13 ASN HD21 . 17395 1 79 . 1 1 13 13 ASN HD22 H 1 6.894 . . 2 . . . A 13 ASN HD22 . 17395 1 80 . 1 1 14 14 TYS H H 1 8.046 . . 1 . . . A 14 TYS H . 17395 1 81 . 1 1 14 14 TYS HA H 1 4.463 . . 1 . . . A 14 TYS HA . 17395 1 82 . 1 1 14 14 TYS HB2 H 1 2.976 . . 2 . . . A 14 TYS HB2 . 17395 1 83 . 1 1 14 14 TYS HB3 H 1 3.005 . . 2 . . . A 14 TYS HB3 . 17395 1 84 . 1 1 14 14 TYS HD1 H 1 7.065 . . 2 . . . A 14 TYS HD1 . 17395 1 85 . 1 1 14 14 TYS HD2 H 1 7.065 . . 2 . . . A 14 TYS HD2 . 17395 1 86 . 1 1 14 14 TYS HE1 H 1 7.174 . . 2 . . . A 14 TYS HE1 . 17395 1 87 . 1 1 14 14 TYS HE2 H 1 7.174 . . 2 . . . A 14 TYS HE2 . 17395 1 88 . 1 1 15 15 TYR H H 1 8.020 . . 1 . . . A 15 TYR H . 17395 1 89 . 1 1 15 15 TYR HA H 1 4.558 . . 1 . . . A 15 TYR HA . 17395 1 90 . 1 1 15 15 TYR HB2 H 1 2.937 . . 2 . . . A 15 TYR HB2 . 17395 1 91 . 1 1 15 15 TYR HB3 H 1 3.089 . . 2 . . . A 15 TYR HB3 . 17395 1 92 . 1 1 15 15 TYR HD1 H 1 7.137 . . 2 . . . A 15 TYR HD1 . 17395 1 93 . 1 1 15 15 TYR HD2 H 1 7.137 . . 2 . . . A 15 TYR HD2 . 17395 1 94 . 1 1 15 15 TYR HE1 H 1 6.840 . . 2 . . . A 15 TYR HE1 . 17395 1 95 . 1 1 15 15 TYR HE2 H 1 6.840 . . 2 . . . A 15 TYR HE2 . 17395 1 96 . 1 1 16 16 THR H H 1 7.914 . . 1 . . . A 16 THR H . 17395 1 97 . 1 1 16 16 THR HA H 1 4.349 . . 1 . . . A 16 THR HA . 17395 1 98 . 1 1 16 16 THR HB H 1 4.227 . . 1 . . . A 16 THR HB . 17395 1 99 . 1 1 16 16 THR HG21 H 1 1.184 . . 1 . . . A 16 THR HG21 . 17395 1 100 . 1 1 16 16 THR HG22 H 1 1.184 . . 1 . . . A 16 THR HG22 . 17395 1 101 . 1 1 16 16 THR HG23 H 1 1.184 . . 1 . . . A 16 THR HG23 . 17395 1 102 . 1 1 17 17 SER H H 1 8.169 . . 1 . . . A 17 SER H . 17395 1 103 . 1 1 17 17 SER HA H 1 4.449 . . 1 . . . A 17 SER HA . 17395 1 104 . 1 1 17 17 SER HB2 H 1 3.876 . . 2 . . . A 17 SER HB2 . 17395 1 105 . 1 1 17 17 SER HB3 H 1 3.876 . . 2 . . . A 17 SER HB3 . 17395 1 106 . 1 1 18 18 GLU H H 1 8.317 . . 1 . . . A 18 GLU H . 17395 1 107 . 1 1 18 18 GLU HA H 1 4.586 . . 1 . . . A 18 GLU HA . 17395 1 108 . 1 1 19 19 PRO HA H 1 4.591 . . 1 . . . A 19 PRO HA . 17395 1 109 . 1 1 19 19 PRO HB2 H 1 1.903 . . 2 . . . A 19 PRO HB2 . 17395 1 110 . 1 1 19 19 PRO HB3 H 1 2.271 . . 2 . . . A 19 PRO HB3 . 17395 1 111 . 1 1 19 19 PRO HG2 H 1 2.026 . . 2 . . . A 19 PRO HG2 . 17395 1 112 . 1 1 19 19 PRO HG3 H 1 2.026 . . 2 . . . A 19 PRO HG3 . 17395 1 113 . 1 1 19 19 PRO HD2 H 1 3.681 . . 2 . . . A 19 PRO HD2 . 17395 1 114 . 1 1 19 19 PRO HD3 H 1 3.787 . . 2 . . . A 19 PRO HD3 . 17395 1 115 . 1 1 20 20 ALA H H 1 8.344 . . 1 . . . A 20 ALA H . 17395 1 116 . 1 1 20 20 ALA HA H 1 4.260 . . 1 . . . A 20 ALA HA . 17395 1 117 . 1 1 20 20 ALA HB1 H 1 1.385 . . 1 . . . A 20 ALA HB1 . 17395 1 118 . 1 1 20 20 ALA HB2 H 1 1.385 . . 1 . . . A 20 ALA HB2 . 17395 1 119 . 1 1 20 20 ALA HB3 H 1 1.385 . . 1 . . . A 20 ALA HB3 . 17395 1 120 . 1 1 21 21 GLN H H 1 8.229 . . 1 . . . A 21 GLN H . 17395 1 121 . 1 1 21 21 GLN HA H 1 4.314 . . 1 . . . A 21 GLN HA . 17395 1 122 . 1 1 21 21 GLN HB2 H 1 1.985 . . 2 . . . A 21 GLN HB2 . 17395 1 123 . 1 1 21 21 GLN HG2 H 1 2.366 . . 2 . . . A 21 GLN HG2 . 17395 1 124 . 1 1 21 21 GLN HE21 H 1 7.551 . . 2 . . . A 21 GLN HE21 . 17395 1 125 . 1 1 21 21 GLN HE22 H 1 7.551 . . 2 . . . A 21 GLN HE22 . 17395 1 126 . 1 1 22 22 LYS H H 1 8.296 . . 1 . . . A 22 LYS H . 17395 1 127 . 1 1 22 22 LYS HA H 1 4.314 . . 1 . . . A 22 LYS HA . 17395 1 128 . 1 1 22 22 LYS HB2 H 1 1.753 . . 2 . . . A 22 LYS HB2 . 17395 1 129 . 1 1 22 22 LYS HB3 H 1 1.808 . . 2 . . . A 22 LYS HB3 . 17395 1 130 . 1 1 22 22 LYS HG2 H 1 1.385 . . 2 . . . A 22 LYS HG2 . 17395 1 131 . 1 1 22 22 LYS HG3 H 1 1.385 . . 2 . . . A 22 LYS HG3 . 17395 1 132 . 1 1 23 23 ILE H H 1 8.108 . . 1 . . . A 23 ILE H . 17395 1 133 . 1 1 23 23 ILE HA H 1 4.175 . . 1 . . . A 23 ILE HA . 17395 1 134 . 1 1 23 23 ILE HB H 1 1.864 . . 1 . . . A 23 ILE HB . 17395 1 135 . 1 1 23 23 ILE HG12 H 1 1.198 . . 9 . . . A 23 ILE HG12 . 17395 1 136 . 1 1 23 23 ILE HG13 H 1 1.442 . . 9 . . . A 23 ILE HG13 . 17395 1 137 . 1 1 23 23 ILE HG21 H 1 0.896 . . 4 . . . A 23 ILE HG21 . 17395 1 138 . 1 1 23 23 ILE HG22 H 1 0.896 . . 4 . . . A 23 ILE HG22 . 17395 1 139 . 1 1 23 23 ILE HG23 H 1 0.896 . . 4 . . . A 23 ILE HG23 . 17395 1 140 . 1 1 23 23 ILE HD11 H 1 0.844 . . 1 . . . A 23 ILE HD11 . 17395 1 141 . 1 1 23 23 ILE HD12 H 1 0.844 . . 1 . . . A 23 ILE HD11 . 17395 1 142 . 1 1 23 23 ILE HD13 H 1 0.844 . . 1 . . . A 23 ILE HD11 . 17395 1 143 . 1 1 24 24 ASN H H 1 8.530 . . 1 . . . A 24 ASN H . 17395 1 144 . 1 1 24 24 ASN HA H 1 4.697 . . 1 . . . A 24 ASN HA . 17395 1 145 . 1 1 24 24 ASN HB2 H 1 2.734 . . 2 . . . A 24 ASN HB2 . 17395 1 146 . 1 1 24 24 ASN HB3 H 1 2.829 . . 2 . . . A 24 ASN HB3 . 17395 1 147 . 1 1 24 24 ASN HD21 H 1 7.575 . . 2 . . . A 24 ASN HD21 . 17395 1 148 . 1 1 24 24 ASN HD22 H 1 6.897 . . 2 . . . A 24 ASN HD22 . 17395 1 149 . 1 1 25 25 VAL H H 1 8.046 . . 1 . . . A 25 VAL H . 17395 1 150 . 1 1 25 25 VAL HA H 1 4.124 . . 1 . . . A 25 VAL HA . 17395 1 151 . 1 1 25 25 VAL HB H 1 2.095 . . 1 . . . A 25 VAL HB . 17395 1 152 . 1 1 25 25 VAL HG11 H 1 0.924 . . 4 . . . A 25 VAL HG11 . 17395 1 153 . 1 1 25 25 VAL HG12 H 1 0.924 . . 4 . . . A 25 VAL HG12 . 17395 1 154 . 1 1 25 25 VAL HG13 H 1 0.924 . . 4 . . . A 25 VAL HG13 . 17395 1 155 . 1 1 25 25 VAL HG21 H 1 0.924 . . 4 . . . A 25 VAL HG21 . 17395 1 156 . 1 1 25 25 VAL HG22 H 1 0.924 . . 4 . . . A 25 VAL HG22 . 17395 1 157 . 1 1 25 25 VAL HG23 H 1 0.924 . . 4 . . . A 25 VAL HG23 . 17395 1 158 . 1 1 26 26 LYS H H 1 8.352 . . 1 . . . A 26 LYS H . 17395 1 159 . 1 1 26 26 LYS HA H 1 4.351 . . 1 . . . A 26 LYS HA . 17395 1 160 . 1 1 26 26 LYS HB2 H 1 1.767 . . 2 . . . A 26 LYS HB2 . 17395 1 161 . 1 1 26 26 LYS HB3 H 1 1.862 . . 2 . . . A 26 LYS HB3 . 17395 1 162 . 1 1 26 26 LYS HG2 H 1 1.467 . . 2 . . . A 26 LYS HG2 . 17395 1 163 . 1 1 26 26 LYS HG3 H 1 1.467 . . 2 . . . A 26 LYS HG3 . 17395 1 164 . 1 1 27 27 GLN H H 1 8.027 . . 1 . . . A 27 GLN H . 17395 1 stop_ save_