################################### # 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 25332 _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 1 '2D 1H-1H TOCSY' . . . 25332 1 2 '2D DQF-COSY' . . . 25332 1 3 '2D 1H-1H NOESY' . . . 25332 1 5 '2D DQF-COSY' . . . 25332 1 6 '2D 1H-1H NOESY' . . . 25332 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 $TOPSPIN . . 25332 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 THR HA H 1 4.576 0.003 . 1 . . . . 1 Thr HA . 25332 1 2 . 1 1 1 1 THR HB H 1 4.148 0.004 . 1 . . . . 1 Thr HB . 25332 1 3 . 1 1 1 1 THR HG21 H 1 1.306 0.003 . 1 . . . . 1 Thr HG2 . 25332 1 4 . 1 1 1 1 THR HG22 H 1 1.306 0.003 . 1 . . . . 1 Thr HG2 . 25332 1 5 . 1 1 1 1 THR HG23 H 1 1.306 0.003 . 1 . . . . 1 Thr HG2 . 25332 1 6 . 1 1 2 2 GLN H H 1 9.375 0.001 . 1 . . . . 2 Gln H . 25332 1 7 . 1 1 2 2 GLN HA H 1 4.927 0.007 . 1 . . . . 2 Gln HA . 25332 1 8 . 1 1 2 2 GLN HB2 H 1 1.775 0.003 . 1 . . . . 2 Gln HB2 . 25332 1 9 . 1 1 2 2 GLN HB3 H 1 1.576 0.002 . 1 . . . . 2 Gln HB3 . 25332 1 10 . 1 1 2 2 GLN HG2 H 1 2.801 0.001 . 1 . . . . 2 Gln HG2 . 25332 1 11 . 1 1 2 2 GLN HG3 H 1 2.325 0.006 . 1 . . . . 2 Gln HG3 . 25332 1 12 . 1 1 2 2 GLN HE21 H 1 8.869 0.001 . 1 . . . . 2 Gln HE21 . 25332 1 13 . 1 1 2 2 GLN HE22 H 1 7.292 0.006 . 1 . . . . 2 Gln HE22 . 25332 1 14 . 1 1 3 3 SER H H 1 9.228 0.001 . 1 . . . . 3 Ser H . 25332 1 15 . 1 1 3 3 SER HA H 1 4.469 0.003 . 1 . . . . 3 Ser HA . 25332 1 16 . 1 1 3 3 SER HB2 H 1 4.174 0.001 . 1 . . . . 3 Ser HB2 . 25332 1 17 . 1 1 3 3 SER HB3 H 1 3.873 0.007 . 1 . . . . 3 Ser HB3 . 25332 1 18 . 1 1 4 4 HIS H H 1 8.946 0.001 . 1 . . . . 4 His H . 25332 1 19 . 1 1 4 4 HIS HA H 1 3.958 0.003 . 1 . . . . 4 His HA . 25332 1 20 . 1 1 4 4 HIS HB2 H 1 3.102 0.003 . 1 . . . . 4 His HB2 . 25332 1 21 . 1 1 4 4 HIS HB3 H 1 2.884 0.004 . 1 . . . . 4 His HB3 . 25332 1 22 . 1 1 4 4 HIS HD2 H 1 6.747 0.003 . 1 . . . . 4 His HD2 . 25332 1 23 . 1 1 4 4 HIS HE1 H 1 8.507 0.001 . 1 . . . . 4 His HE1 . 25332 1 24 . 1 1 5 5 TYR H H 1 9.456 0.001 . 1 . . . . 5 Tyr H . 25332 1 25 . 1 1 5 5 TYR HA H 1 4.022 0.001 . 1 . . . . 5 Tyr HA . 25332 1 26 . 1 1 5 5 TYR HB2 H 1 3.514 0.003 . 1 . . . . 5 Tyr HB2 . 25332 1 27 . 1 1 5 5 TYR HB3 H 1 3.104 0.004 . 1 . . . . 5 Tyr HB3 . 25332 1 28 . 1 1 5 5 TYR HD1 H 1 6.773 0.002 . 3 . . . . 5 Tyr HD1 . 25332 1 29 . 1 1 5 5 TYR HD2 H 1 6.773 0.002 . 3 . . . . 5 Tyr HD2 . 25332 1 30 . 1 1 5 5 TYR HE1 H 1 6.417 0.001 . 3 . . . . 5 Tyr HE1 . 25332 1 31 . 1 1 5 5 TYR HE2 H 1 6.417 0.001 . 3 . . . . 5 Tyr HE2 . 25332 1 32 . 1 1 6 6 GLY H H 1 8.763 0.002 . 1 . . . . 6 Gly H . 25332 1 33 . 1 1 6 6 GLY HA2 H 1 4.408 0.006 . 1 . . . . 6 Gly HA2 . 25332 1 34 . 1 1 6 6 GLY HA3 H 1 3.322 0.004 . 1 . . . . 6 Gly HA3 . 25332 1 35 . 1 1 7 7 GLN H H 1 8.647 0.016 . 1 . . . . 7 Gln H . 25332 1 36 . 1 1 7 7 GLN HA H 1 4.308 0.004 . 1 . . . . 7 Gln HA . 25332 1 37 . 1 1 7 7 GLN HB2 H 1 2.074 0.025 . 1 . . . . 7 Gln HB2 . 25332 1 38 . 1 1 7 7 GLN HB3 H 1 1.655 0.006 . 1 . . . . 7 Gln HB3 . 25332 1 39 . 1 1 7 7 GLN HG2 H 1 2.291 0.004 . 1 . . . . 7 Gln HG2 . 25332 1 40 . 1 1 7 7 GLN HG3 H 1 0.996 0.002 . 1 . . . . 7 Gln HG3 . 25332 1 41 . 1 1 7 7 GLN HE21 H 1 7.273 0.001 . 1 . . . . 7 Gln HE21 . 25332 1 42 . 1 1 7 7 GLN HE22 H 1 6.991 0.003 . 1 . . . . 7 Gln HE22 . 25332 1 43 . 1 1 8 8 CYS H H 1 8.015 0.004 . 1 . . . . 8 Cys H . 25332 1 44 . 1 1 8 8 CYS HA H 1 5.252 0.002 . 1 . . . . 8 Cys HA . 25332 1 45 . 1 1 8 8 CYS HB2 H 1 3.520 0.009 . 1 . . . . 8 Cys HB2 . 25332 1 46 . 1 1 8 8 CYS HB3 H 1 2.784 0.005 . 1 . . . . 8 Cys HB3 . 25332 1 47 . 1 1 9 9 GLY H H 1 6.673 0.002 . 1 . . . . 9 Gly H . 25332 1 48 . 1 1 9 9 GLY HA2 H 1 4.249 0.007 . 1 . . . . 9 Gly HA2 . 25332 1 49 . 1 1 9 9 GLY HA3 H 1 3.833 0.006 . 1 . . . . 9 Gly HA3 . 25332 1 50 . 1 1 10 10 GLY H H 1 8.663 0.024 . 1 . . . . 10 Gly H . 25332 1 51 . 1 1 10 10 GLY HA2 H 1 4.266 0.044 . 1 . . . . 10 Gly HA2 . 25332 1 52 . 1 1 10 10 GLY HA3 H 1 3.839 0.011 . 1 . . . . 10 Gly HA3 . 25332 1 53 . 1 1 11 11 ILE H H 1 8.319 0.001 . 1 . . . . 11 Ile H . 25332 1 54 . 1 1 11 11 ILE HA H 1 3.775 0.004 . 1 . . . . 11 Ile HA . 25332 1 55 . 1 1 11 11 ILE HB H 1 1.273 0.003 . 1 . . . . 11 Ile HB . 25332 1 56 . 1 1 11 11 ILE HG12 H 1 1.490 0.002 . 1 . . . . 11 Ile HG12 . 25332 1 57 . 1 1 11 11 ILE HG13 H 1 0.966 0.001 . 1 . . . . 11 Ile HG13 . 25332 1 58 . 1 1 11 11 ILE HG21 H 1 0.902 0.001 . 1 . . . . 11 Ile HG2 . 25332 1 59 . 1 1 11 11 ILE HG22 H 1 0.902 0.001 . 1 . . . . 11 Ile HG2 . 25332 1 60 . 1 1 11 11 ILE HG23 H 1 0.902 0.001 . 1 . . . . 11 Ile HG2 . 25332 1 61 . 1 1 11 11 ILE HD11 H 1 0.471 0.002 . 1 . . . . 11 Ile HD1 . 25332 1 62 . 1 1 11 11 ILE HD12 H 1 0.471 0.002 . 1 . . . . 11 Ile HD1 . 25332 1 63 . 1 1 11 11 ILE HD13 H 1 0.471 0.002 . 1 . . . . 11 Ile HD1 . 25332 1 64 . 1 1 12 12 GLY H H 1 9.095 0.001 . 1 . . . . 12 Gly H . 25332 1 65 . 1 1 12 12 GLY HA2 H 1 4.318 0.002 . 1 . . . . 12 Gly HA2 . 25332 1 66 . 1 1 12 12 GLY HA3 H 1 3.765 0.012 . 1 . . . . 12 Gly HA3 . 25332 1 67 . 1 1 13 13 TYR H H 1 7.953 0.000 . 1 . . . . 13 Tyr H . 25332 1 68 . 1 1 13 13 TYR HA H 1 4.568 0.001 . 1 . . . . 13 Tyr HA . 25332 1 69 . 1 1 13 13 TYR HB2 H 1 2.823 0.004 . 2 . . . . 13 Tyr HB2 . 25332 1 70 . 1 1 13 13 TYR HB3 H 1 2.823 0.004 . 2 . . . . 13 Tyr HB3 . 25332 1 71 . 1 1 13 13 TYR HD1 H 1 6.861 0.004 . 3 . . . . 13 Tyr HD1 . 25332 1 72 . 1 1 13 13 TYR HD2 H 1 6.861 0.004 . 3 . . . . 13 Tyr HD2 . 25332 1 73 . 1 1 13 13 TYR HE1 H 1 6.462 0.004 . 3 . . . . 13 Tyr HE1 . 25332 1 74 . 1 1 13 13 TYR HE2 H 1 6.462 0.004 . 3 . . . . 13 Tyr HE2 . 25332 1 75 . 1 1 13 13 TYR HH H 1 9.178 0.002 . 1 . . . . 13 Tyr HH . 25332 1 76 . 1 1 14 14 SER H H 1 8.397 0.000 . 1 . . . . 14 Ser H . 25332 1 77 . 1 1 14 14 SER HA H 1 4.676 0.005 . 1 . . . . 14 Ser HA . 25332 1 78 . 1 1 14 14 SER HB2 H 1 3.821 0.002 . 1 . . . . 14 Ser HB2 . 25332 1 79 . 1 1 14 14 SER HB3 H 1 3.585 0.002 . 1 . . . . 14 Ser HB3 . 25332 1 80 . 1 1 15 15 GLY H H 1 5.224 0.003 . 1 . . . . 15 Gly H . 25332 1 81 . 1 1 15 15 GLY HA2 H 1 4.033 0.004 . 1 . . . . 15 Gly HA2 . 25332 1 82 . 1 1 15 15 GLY HA3 H 1 3.703 0.008 . 1 . . . . 15 Gly HA3 . 25332 1 83 . 1 1 16 16 PRO HA H 1 4.456 0.002 . 1 . . . . 16 Pro HA . 25332 1 84 . 1 1 16 16 PRO HB2 H 1 2.315 0.005 . 1 . . . . 16 Pro HB2 . 25332 1 85 . 1 1 16 16 PRO HB3 H 1 1.680 0.006 . 1 . . . . 16 Pro HB3 . 25332 1 86 . 1 1 16 16 PRO HG2 H 1 2.038 0.007 . 2 . . . . 16 Pro HG2 . 25332 1 87 . 1 1 16 16 PRO HG3 H 1 2.038 0.007 . 2 . . . . 16 Pro HG3 . 25332 1 88 . 1 1 16 16 PRO HD2 H 1 3.755 0.004 . 1 . . . . 16 Pro HD2 . 25332 1 89 . 1 1 16 16 PRO HD3 H 1 3.469 0.003 . 1 . . . . 16 Pro HD3 . 25332 1 90 . 1 1 17 17 THR H H 1 8.243 0.000 . 1 . . . . 17 Thr H . 25332 1 91 . 1 1 17 17 THR HA H 1 4.684 0.000 . 1 . . . . 17 Thr HA . 25332 1 92 . 1 1 17 17 THR HB H 1 4.554 0.002 . 1 . . . . 17 Thr HB . 25332 1 93 . 1 1 17 17 THR HG21 H 1 1.322 0.002 . 1 . . . . 17 Thr HG2 . 25332 1 94 . 1 1 17 17 THR HG22 H 1 1.322 0.002 . 1 . . . . 17 Thr HG2 . 25332 1 95 . 1 1 17 17 THR HG23 H 1 1.322 0.002 . 1 . . . . 17 Thr HG2 . 25332 1 96 . 1 1 18 18 VAL H H 1 7.449 0.001 . 1 . . . . 18 Val H . 25332 1 97 . 1 1 18 18 VAL HA H 1 4.065 0.004 . 1 . . . . 18 Val HA . 25332 1 98 . 1 1 18 18 VAL HB H 1 1.999 0.002 . 1 . . . . 18 Val HB . 25332 1 99 . 1 1 18 18 VAL HG11 H 1 0.983 0.002 . 2 . . . . 18 Val HG1 . 25332 1 100 . 1 1 18 18 VAL HG12 H 1 0.983 0.002 . 2 . . . . 18 Val HG1 . 25332 1 101 . 1 1 18 18 VAL HG13 H 1 0.983 0.002 . 2 . . . . 18 Val HG1 . 25332 1 102 . 1 1 18 18 VAL HG21 H 1 0.949 0.001 . 2 . . . . 18 Val HG2 . 25332 1 103 . 1 1 18 18 VAL HG22 H 1 0.949 0.001 . 2 . . . . 18 Val HG2 . 25332 1 104 . 1 1 18 18 VAL HG23 H 1 0.949 0.001 . 2 . . . . 18 Val HG2 . 25332 1 105 . 1 1 19 19 CYS H H 1 8.730 0.001 . 1 . . . . 19 Cys H . 25332 1 106 . 1 1 19 19 CYS HA H 1 4.401 0.008 . 1 . . . . 19 Cys HA . 25332 1 107 . 1 1 19 19 CYS HB2 H 1 3.645 0.003 . 1 . . . . 19 Cys HB2 . 25332 1 108 . 1 1 19 19 CYS HB3 H 1 2.265 0.001 . 1 . . . . 19 Cys HB3 . 25332 1 109 . 1 1 20 20 ALA H H 1 7.503 0.001 . 1 . . . . 20 Ala H . 25332 1 110 . 1 1 20 20 ALA HA H 1 4.371 0.005 . 1 . . . . 20 Ala HA . 25332 1 111 . 1 1 20 20 ALA HB1 H 1 1.339 0.004 . 1 . . . . 20 Ala HB . 25332 1 112 . 1 1 20 20 ALA HB2 H 1 1.339 0.004 . 1 . . . . 20 Ala HB . 25332 1 113 . 1 1 20 20 ALA HB3 H 1 1.339 0.004 . 1 . . . . 20 Ala HB . 25332 1 114 . 1 1 21 21 SER H H 1 8.716 0.002 . 1 . . . . 21 Ser H . 25332 1 115 . 1 1 21 21 SER HA H 1 4.180 0.002 . 1 . . . . 21 Ser HA . 25332 1 116 . 1 1 21 21 SER HB2 H 1 3.832 0.002 . 2 . . . . 21 Ser HB2 . 25332 1 117 . 1 1 21 21 SER HB3 H 1 3.832 0.002 . 2 . . . . 21 Ser HB3 . 25332 1 118 . 1 1 22 22 GLY H H 1 8.902 0.002 . 1 . . . . 22 Gly H . 25332 1 119 . 1 1 22 22 GLY HA2 H 1 4.262 0.005 . 1 . . . . 22 Gly HA2 . 25332 1 120 . 1 1 22 22 GLY HA3 H 1 3.600 0.005 . 1 . . . . 22 Gly HA3 . 25332 1 121 . 1 1 23 23 THR H H 1 8.195 0.001 . 1 . . . . 23 Thr H . 25332 1 122 . 1 1 23 23 THR HA H 1 4.666 0.003 . 1 . . . . 23 Thr HA . 25332 1 123 . 1 1 23 23 THR HB H 1 3.701 0.004 . 1 . . . . 23 Thr HB . 25332 1 124 . 1 1 23 23 THR HG21 H 1 0.274 0.005 . 1 . . . . 23 Thr HG2 . 25332 1 125 . 1 1 23 23 THR HG22 H 1 0.274 0.005 . 1 . . . . 23 Thr HG2 . 25332 1 126 . 1 1 23 23 THR HG23 H 1 0.274 0.005 . 1 . . . . 23 Thr HG2 . 25332 1 127 . 1 1 24 24 THR H H 1 9.378 0.001 . 1 . . . . 24 Thr H . 25332 1 128 . 1 1 24 24 THR HA H 1 4.505 0.005 . 1 . . . . 24 Thr HA . 25332 1 129 . 1 1 24 24 THR HB H 1 4.019 0.006 . 1 . . . . 24 Thr HB . 25332 1 130 . 1 1 24 24 THR HG21 H 1 1.119 0.003 . 1 . . . . 24 Thr HG2 . 25332 1 131 . 1 1 24 24 THR HG22 H 1 1.119 0.003 . 1 . . . . 24 Thr HG2 . 25332 1 132 . 1 1 24 24 THR HG23 H 1 1.119 0.003 . 1 . . . . 24 Thr HG2 . 25332 1 133 . 1 1 25 25 CYS H H 1 8.873 0.001 . 1 . . . . 25 Cys H . 25332 1 134 . 1 1 25 25 CYS HA H 1 4.609 0.005 . 1 . . . . 25 Cys HA . 25332 1 135 . 1 1 25 25 CYS HB2 H 1 3.179 0.002 . 1 . . . . 25 Cys HB2 . 25332 1 136 . 1 1 25 25 CYS HB3 H 1 2.929 0.000 . 1 . . . . 25 Cys HB3 . 25332 1 137 . 1 1 26 26 GLN H H 1 9.026 0.003 . 1 . . . . 26 Gln H . 25332 1 138 . 1 1 26 26 GLN HA H 1 4.583 0.002 . 1 . . . . 26 Gln HA . 25332 1 139 . 1 1 26 26 GLN HB2 H 1 2.070 0.005 . 1 . . . . 26 Gln HB2 . 25332 1 140 . 1 1 26 26 GLN HB3 H 1 1.937 0.003 . 1 . . . . 26 Gln HB3 . 25332 1 141 . 1 1 26 26 GLN HG2 H 1 2.441 0.001 . 1 . . . . 26 Gln HG2 . 25332 1 142 . 1 1 26 26 GLN HG3 H 1 2.246 0.000 . 1 . . . . 26 Gln HG3 . 25332 1 143 . 1 1 26 26 GLN HE21 H 1 7.001 0.002 . 1 . . . . 26 Gln HE21 . 25332 1 144 . 1 1 26 26 GLN HE22 H 1 6.737 0.003 . 1 . . . . 26 Gln HE22 . 25332 1 145 . 1 1 27 27 VAL H H 1 8.679 0.000 . 1 . . . . 27 Val H . 25332 1 146 . 1 1 27 27 VAL HA H 1 4.081 0.003 . 1 . . . . 27 Val HA . 25332 1 147 . 1 1 27 27 VAL HB H 1 1.931 0.004 . 1 . . . . 27 Val HB . 25332 1 148 . 1 1 27 27 VAL HG11 H 1 0.910 0.003 . 2 . . . . 27 Val HG1 . 25332 1 149 . 1 1 27 27 VAL HG12 H 1 0.910 0.003 . 2 . . . . 27 Val HG1 . 25332 1 150 . 1 1 27 27 VAL HG13 H 1 0.910 0.003 . 2 . . . . 27 Val HG1 . 25332 1 151 . 1 1 27 27 VAL HG21 H 1 0.683 0.002 . 2 . . . . 27 Val HG2 . 25332 1 152 . 1 1 27 27 VAL HG22 H 1 0.683 0.002 . 2 . . . . 27 Val HG2 . 25332 1 153 . 1 1 27 27 VAL HG23 H 1 0.683 0.002 . 2 . . . . 27 Val HG2 . 25332 1 154 . 1 1 28 28 LEU H H 1 8.652 0.001 . 1 . . . . 28 Leu H . 25332 1 155 . 1 1 28 28 LEU HA H 1 4.726 0.003 . 1 . . . . 28 Leu HA . 25332 1 156 . 1 1 28 28 LEU HB2 H 1 1.980 0.002 . 1 . . . . 28 Leu HB2 . 25332 1 157 . 1 1 28 28 LEU HB3 H 1 1.939 0.008 . 1 . . . . 28 Leu HB3 . 25332 1 158 . 1 1 28 28 LEU HG H 1 1.822 0.002 . 1 . . . . 28 Leu HG . 25332 1 159 . 1 1 28 28 LEU HD11 H 1 1.055 0.002 . 2 . . . . 28 Leu HD1 . 25332 1 160 . 1 1 28 28 LEU HD12 H 1 1.055 0.002 . 2 . . . . 28 Leu HD1 . 25332 1 161 . 1 1 28 28 LEU HD13 H 1 1.055 0.002 . 2 . . . . 28 Leu HD1 . 25332 1 162 . 1 1 28 28 LEU HD21 H 1 0.941 0.004 . 2 . . . . 28 Leu HD2 . 25332 1 163 . 1 1 28 28 LEU HD22 H 1 0.941 0.004 . 2 . . . . 28 Leu HD2 . 25332 1 164 . 1 1 28 28 LEU HD23 H 1 0.941 0.004 . 2 . . . . 28 Leu HD2 . 25332 1 165 . 1 1 29 29 ASN H H 1 8.628 0.001 . 1 . . . . 29 Asn H . 25332 1 166 . 1 1 29 29 ASN HA H 1 4.916 0.005 . 1 . . . . 29 Asn HA . 25332 1 167 . 1 1 29 29 ASN HB2 H 1 3.218 0.001 . 2 . . . . 29 Asn HB2 . 25332 1 168 . 1 1 29 29 ASN HB3 H 1 3.218 0.001 . 2 . . . . 29 Asn HB3 . 25332 1 169 . 1 1 29 29 ASN HD21 H 1 7.840 0.001 . 1 . . . . 29 Asn HD21 . 25332 1 170 . 1 1 29 29 ASN HD22 H 1 7.040 0.034 . 1 . . . . 29 Asn HD22 . 25332 1 171 . 1 1 30 30 PRO HA H 1 4.208 0.001 . 1 . . . . 30 Pro HA . 25332 1 172 . 1 1 30 30 PRO HB2 H 1 2.260 0.003 . 1 . . . . 30 Pro HB2 . 25332 1 173 . 1 1 30 30 PRO HB3 H 1 1.248 0.008 . 1 . . . . 30 Pro HB3 . 25332 1 174 . 1 1 30 30 PRO HG2 H 1 2.103 0.007 . 2 . . . . 30 Pro HG2 . 25332 1 175 . 1 1 30 30 PRO HG3 H 1 1.911 0.001 . 2 . . . . 30 Pro HG3 . 25332 1 176 . 1 1 30 30 PRO HD2 H 1 3.931 0.016 . 1 . . . . 30 Pro HD2 . 25332 1 177 . 1 1 30 30 PRO HD3 H 1 3.733 0.014 . 1 . . . . 30 Pro HD3 . 25332 1 178 . 1 1 31 31 TYR H H 1 8.703 0.001 . 1 . . . . 31 Tyr H . 25332 1 179 . 1 1 31 31 TYR HA H 1 4.388 0.002 . 1 . . . . 31 Tyr HA . 25332 1 180 . 1 1 31 31 TYR HB2 H 1 3.383 0.004 . 1 . . . . 31 Tyr HB2 . 25332 1 181 . 1 1 31 31 TYR HB3 H 1 2.904 0.002 . 1 . . . . 31 Tyr HB3 . 25332 1 182 . 1 1 31 31 TYR HD1 H 1 7.078 0.003 . 3 . . . . 31 Tyr HD1 . 25332 1 183 . 1 1 31 31 TYR HD2 H 1 7.078 0.003 . 3 . . . . 31 Tyr HD2 . 25332 1 184 . 1 1 31 31 TYR HE1 H 1 6.759 0.002 . 3 . . . . 31 Tyr HE1 . 25332 1 185 . 1 1 31 31 TYR HE2 H 1 6.759 0.002 . 3 . . . . 31 Tyr HE2 . 25332 1 186 . 1 1 32 32 TYR H H 1 7.921 0.001 . 1 . . . . 32 Tyr H . 25332 1 187 . 1 1 32 32 TYR HA H 1 4.600 0.003 . 1 . . . . 32 Tyr HA . 25332 1 188 . 1 1 32 32 TYR HB2 H 1 2.843 0.003 . 1 . . . . 32 Tyr HB2 . 25332 1 189 . 1 1 32 32 TYR HB3 H 1 2.721 0.003 . 1 . . . . 32 Tyr HB3 . 25332 1 190 . 1 1 32 32 TYR HD1 H 1 6.899 0.004 . 3 . . . . 32 Tyr HD1 . 25332 1 191 . 1 1 32 32 TYR HD2 H 1 6.899 0.004 . 3 . . . . 32 Tyr HD2 . 25332 1 192 . 1 1 32 32 TYR HE1 H 1 6.535 0.004 . 3 . . . . 32 Tyr HE1 . 25332 1 193 . 1 1 32 32 TYR HE2 H 1 6.535 0.004 . 3 . . . . 32 Tyr HE2 . 25332 1 194 . 1 1 33 33 SER H H 1 6.668 0.004 . 1 . . . . 33 Ser H . 25332 1 195 . 1 1 33 33 SER HA H 1 5.195 0.005 . 1 . . . . 33 Ser HA . 25332 1 196 . 1 1 33 33 SER HB2 H 1 3.538 0.003 . 1 . . . . 33 Ser HB2 . 25332 1 197 . 1 1 33 33 SER HB3 H 1 2.850 0.003 . 1 . . . . 33 Ser HB3 . 25332 1 198 . 1 1 34 34 GLN H H 1 9.108 0.002 . 1 . . . . 34 Gln H . 25332 1 199 . 1 1 34 34 GLN HA H 1 4.787 0.003 . 1 . . . . 34 Gln HA . 25332 1 200 . 1 1 34 34 GLN HB2 H 1 1.860 0.069 . 1 . . . . 34 Gln HB2 . 25332 1 201 . 1 1 34 34 GLN HB3 H 1 1.567 0.001 . 1 . . . . 34 Gln HB3 . 25332 1 202 . 1 1 34 34 GLN HG2 H 1 2.113 0.001 . 1 . . . . 34 Gln HG2 . 25332 1 203 . 1 1 34 34 GLN HG3 H 1 2.011 0.003 . 1 . . . . 34 Gln HG3 . 25332 1 204 . 1 1 34 34 GLN HE21 H 1 7.852 0.004 . 1 . . . . 34 Gln HE21 . 25332 1 205 . 1 1 34 34 GLN HE22 H 1 6.679 0.002 . 1 . . . . 34 Gln HE22 . 25332 1 206 . 1 1 35 35 CYS H H 1 8.485 0.003 . 1 . . . . 35 Cys H . 25332 1 207 . 1 1 35 35 CYS HA H 1 5.085 0.004 . 1 . . . . 35 Cys HA . 25332 1 208 . 1 1 35 35 CYS HB2 H 1 3.053 0.001 . 2 . . . . 35 Cys HB2 . 25332 1 209 . 1 1 35 35 CYS HB3 H 1 3.053 0.001 . 2 . . . . 35 Cys HB3 . 25332 1 210 . 1 1 36 36 LEU H H 1 9.065 0.004 . 1 . . . . 36 Leu H . 25332 1 211 . 1 1 36 36 LEU HA H 1 4.521 0.002 . 1 . . . . 36 Leu HA . 25332 1 212 . 1 1 36 36 LEU HB2 H 1 1.605 0.001 . 1 . . . . 36 Leu HB2 . 25332 1 213 . 1 1 36 36 LEU HB3 H 1 1.574 0.002 . 1 . . . . 36 Leu HB3 . 25332 1 214 . 1 1 36 36 LEU HG H 1 1.316 0.002 . 1 . . . . 36 Leu HG . 25332 1 215 . 1 1 36 36 LEU HD11 H 1 1.029 0.003 . 2 . . . . 36 Leu HD1 . 25332 1 216 . 1 1 36 36 LEU HD12 H 1 1.029 0.003 . 2 . . . . 36 Leu HD1 . 25332 1 217 . 1 1 36 36 LEU HD13 H 1 1.029 0.003 . 2 . . . . 36 Leu HD1 . 25332 1 218 . 1 1 36 36 LEU HD21 H 1 0.955 0.002 . 2 . . . . 36 Leu HD2 . 25332 1 219 . 1 1 36 36 LEU HD22 H 1 0.955 0.002 . 2 . . . . 36 Leu HD2 . 25332 1 220 . 1 1 36 36 LEU HD23 H 1 0.955 0.002 . 2 . . . . 36 Leu HD2 . 25332 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25332 _Assigned_chem_shift_list.ID 2 _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 1 '2D 1H-1H TOCSY' . . . 25332 2 2 '2D DQF-COSY' . . . 25332 2 3 '2D 1H-1H NOESY' . . . 25332 2 5 '2D DQF-COSY' . . . 25332 2 6 '2D 1H-1H NOESY' . . . 25332 2 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 $TOPSPIN . . 25332 2 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 . 2 2 1 1 MAN H1 H 1 4.858 . . 1 . . . A 101 MAN H1 . 25332 2 2 . 3 2 1 1 MAN H1 H 1 4.949 . . 1 . . . A 102 MAN H1 . 25332 2 3 . 3 2 1 1 MAN H2 H 1 3.815 . . 1 . . . A 102 MAN H2 . 25332 2 4 . 3 2 1 1 MAN H3 H 1 3.863 . . 1 . . . A 102 MAN H3 . 25332 2 5 . 4 2 1 1 MAN H1 H 1 4.753 . . 1 . . . A 103 MAN H1 . 25332 2 6 . 4 2 1 1 MAN H2 H 1 3.718 . . 1 . . . A 103 MAN H2 . 25332 2 stop_ save_