################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 186 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 186 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 3 3 VAL HB H 1 1.42 . . 1 . . . . . . . . 186 1 2 . 1 1 3 3 VAL HG11 H 1 1.11 . . 1 . . . . . . . . 186 1 3 . 1 1 3 3 VAL HG12 H 1 1.11 . . 1 . . . . . . . . 186 1 4 . 1 1 3 3 VAL HG13 H 1 1.11 . . 1 . . . . . . . . 186 1 5 . 1 1 3 3 VAL HG21 H 1 -.08 . . 1 . . . . . . . . 186 1 6 . 1 1 3 3 VAL HG22 H 1 -.08 . . 1 . . . . . . . . 186 1 7 . 1 1 3 3 VAL HG23 H 1 -.08 . . 1 . . . . . . . . 186 1 8 . 1 1 12 12 LEU HA H 1 4.05 . . 1 . . . . . . . . 186 1 9 . 1 1 12 12 LEU HG H 1 1.59 . . 1 . . . . . . . . 186 1 10 . 1 1 12 12 LEU HD11 H 1 .61 . . 1 . . . . . . . . 186 1 11 . 1 1 12 12 LEU HD12 H 1 .61 . . 1 . . . . . . . . 186 1 12 . 1 1 12 12 LEU HD13 H 1 .61 . . 1 . . . . . . . . 186 1 13 . 1 1 12 12 LEU HD21 H 1 .33 . . 1 . . . . . . . . 186 1 14 . 1 1 12 12 LEU HD22 H 1 .33 . . 1 . . . . . . . . 186 1 15 . 1 1 12 12 LEU HD23 H 1 .33 . . 1 . . . . . . . . 186 1 16 . 1 1 19 19 PHE HA H 1 5.13 . . 1 . . . . . . . . 186 1 17 . 1 1 19 19 PHE HB2 H 1 3.16 . . 2 . . . . . . . . 186 1 18 . 1 1 19 19 PHE HB3 H 1 3.36 . . 2 . . . . . . . . 186 1 19 . 1 1 19 19 PHE HD1 H 1 6.82 . . 1 . . . . . . . . 186 1 20 . 1 1 19 19 PHE HD2 H 1 6.82 . . 1 . . . . . . . . 186 1 21 . 1 1 19 19 PHE HE1 H 1 6.97 . . 1 . . . . . . . . 186 1 22 . 1 1 19 19 PHE HE2 H 1 6.97 . . 1 . . . . . . . . 186 1 23 . 1 1 19 19 PHE HZ H 1 6.65 . . 1 . . . . . . . . 186 1 24 . 1 1 27 27 ILE HB H 1 1.62 . . 1 . . . . . . . . 186 1 25 . 1 1 27 27 ILE HG21 H 1 -.11 . . 1 . . . . . . . . 186 1 26 . 1 1 27 27 ILE HG22 H 1 -.11 . . 1 . . . . . . . . 186 1 27 . 1 1 27 27 ILE HG23 H 1 -.11 . . 1 . . . . . . . . 186 1 28 . 1 1 29 29 PHE HD1 H 1 7.18 . . 1 . . . . . . . . 186 1 29 . 1 1 29 29 PHE HD2 H 1 7.18 . . 1 . . . . . . . . 186 1 30 . 1 1 29 29 PHE HE1 H 1 6.63 . . 1 . . . . . . . . 186 1 31 . 1 1 29 29 PHE HE2 H 1 6.63 . . 1 . . . . . . . . 186 1 32 . 1 1 29 29 PHE HZ H 1 5.8 . . 1 . . . . . . . . 186 1 33 . 1 1 33 33 ALA HA H 1 4.68 . . 1 . . . . . . . . 186 1 34 . 1 1 33 33 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 186 1 35 . 1 1 33 33 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 186 1 36 . 1 1 33 33 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 186 1 37 . 1 1 35 35 PHE HD1 H 1 6.72 . . 1 . . . . . . . . 186 1 38 . 1 1 35 35 PHE HD2 H 1 6.72 . . 1 . . . . . . . . 186 1 39 . 1 1 35 35 PHE HE1 H 1 7.24 . . 1 . . . . . . . . 186 1 40 . 1 1 35 35 PHE HE2 H 1 7.24 . . 1 . . . . . . . . 186 1 41 . 1 1 35 35 PHE HZ H 1 7.42 . . 1 . . . . . . . . 186 1 42 . 1 1 37 37 HIS HD2 H 1 7.61 . . 1 . . . . . . . . 186 1 43 . 1 1 37 37 HIS HE1 H 1 7.14 . . 1 . . . . . . . . 186 1 44 . 1 1 39 39 VAL HA H 1 4.19 . . 1 . . . . . . . . 186 1 45 . 1 1 39 39 VAL HB H 1 1.27 . . 1 . . . . . . . . 186 1 46 . 1 1 39 39 VAL HG11 H 1 .24 . . 1 . . . . . . . . 186 1 47 . 1 1 39 39 VAL HG12 H 1 .24 . . 1 . . . . . . . . 186 1 48 . 1 1 39 39 VAL HG13 H 1 .24 . . 1 . . . . . . . . 186 1 49 . 1 1 39 39 VAL HG21 H 1 -.28 . . 1 . . . . . . . . 186 1 50 . 1 1 39 39 VAL HG22 H 1 -.28 . . 1 . . . . . . . . 186 1 51 . 1 1 39 39 VAL HG23 H 1 -.28 . . 1 . . . . . . . . 186 1 52 . 1 1 40 40 VAL HG11 H 1 .79 . . 1 . . . . . . . . 186 1 53 . 1 1 40 40 VAL HG12 H 1 .79 . . 1 . . . . . . . . 186 1 54 . 1 1 40 40 VAL HG13 H 1 .79 . . 1 . . . . . . . . 186 1 55 . 1 1 40 40 VAL HG21 H 1 .66 . . 1 . . . . . . . . 186 1 56 . 1 1 40 40 VAL HG22 H 1 .66 . . 1 . . . . . . . . 186 1 57 . 1 1 40 40 VAL HG23 H 1 .66 . . 1 . . . . . . . . 186 1 58 . 1 1 41 41 PHE HD1 H 1 7.31 . . 1 . . . . . . . . 186 1 59 . 1 1 41 41 PHE HD2 H 1 7.31 . . 1 . . . . . . . . 186 1 60 . 1 1 41 41 PHE HE1 H 1 7.21 . . 1 . . . . . . . . 186 1 61 . 1 1 41 41 PHE HE2 H 1 7.21 . . 1 . . . . . . . . 186 1 62 . 1 1 41 41 PHE HZ H 1 6.74 . . 1 . . . . . . . . 186 1 63 . 1 1 50 50 VAL HG11 H 1 .83 . . 1 . . . . . . . . 186 1 64 . 1 1 50 50 VAL HG12 H 1 .83 . . 1 . . . . . . . . 186 1 65 . 1 1 50 50 VAL HG13 H 1 .83 . . 1 . . . . . . . . 186 1 66 . 1 1 55 55 ILE HG12 H 1 1.11 . . 1 . . . . . . . . 186 1 67 . 1 1 55 55 ILE HG13 H 1 1.11 . . 1 . . . . . . . . 186 1 68 . 1 1 55 55 ILE HD11 H 1 -.03 . . 1 . . . . . . . . 186 1 69 . 1 1 55 55 ILE HD12 H 1 -.03 . . 1 . . . . . . . . 186 1 70 . 1 1 55 55 ILE HD13 H 1 -.03 . . 1 . . . . . . . . 186 1 71 . 1 1 57 57 MET HE1 H 1 1.86 . . 1 . . . . . . . . 186 1 72 . 1 1 57 57 MET HE2 H 1 1.86 . . 1 . . . . . . . . 186 1 73 . 1 1 57 57 MET HE3 H 1 1.86 . . 1 . . . . . . . . 186 1 74 . 1 1 69 69 THR HA H 1 4.28 . . 1 . . . . . . . . 186 1 75 . 1 1 69 69 THR HB H 1 4.12 . . 1 . . . . . . . . 186 1 76 . 1 1 69 69 THR HG21 H 1 1.12 . . 1 . . . . . . . . 186 1 77 . 1 1 69 69 THR HG22 H 1 1.12 . . 1 . . . . . . . . 186 1 78 . 1 1 69 69 THR HG23 H 1 1.12 . . 1 . . . . . . . . 186 1 79 . 1 1 70 70 PHE HD1 H 1 7.09 . . 1 . . . . . . . . 186 1 80 . 1 1 70 70 PHE HD2 H 1 7.09 . . 1 . . . . . . . . 186 1 81 . 1 1 70 70 PHE HE1 H 1 7.22 . . 1 . . . . . . . . 186 1 82 . 1 1 70 70 PHE HE2 H 1 7.22 . . 1 . . . . . . . . 186 1 83 . 1 1 70 70 PHE HZ H 1 6.92 . . 1 . . . . . . . . 186 1 84 . 1 1 74 74 LEU HA H 1 4.43 . . 1 . . . . . . . . 186 1 85 . 1 1 74 74 LEU HG H 1 1.21 . . 1 . . . . . . . . 186 1 86 . 1 1 74 74 LEU HD11 H 1 -.24 . . 1 . . . . . . . . 186 1 87 . 1 1 74 74 LEU HD12 H 1 -.24 . . 1 . . . . . . . . 186 1 88 . 1 1 74 74 LEU HD13 H 1 -.24 . . 1 . . . . . . . . 186 1 89 . 1 1 74 74 LEU HD21 H 1 .24 . . 1 . . . . . . . . 186 1 90 . 1 1 74 74 LEU HD22 H 1 .24 . . 1 . . . . . . . . 186 1 91 . 1 1 74 74 LEU HD23 H 1 .24 . . 1 . . . . . . . . 186 1 92 . 1 1 80 80 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 186 1 93 . 1 1 80 80 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 186 1 94 . 1 1 80 80 TYR HE1 H 1 6.55 . . 1 . . . . . . . . 186 1 95 . 1 1 80 80 TYR HE2 H 1 6.55 . . 1 . . . . . . . . 186 1 96 . 1 1 82 82 PHE HB2 H 1 1.39 . . 2 . . . . . . . . 186 1 97 . 1 1 82 82 PHE HB3 H 1 1.94 . . 2 . . . . . . . . 186 1 98 . 1 1 82 82 PHE HD1 H 1 6.21 . . 1 . . . . . . . . 186 1 99 . 1 1 82 82 PHE HD2 H 1 6.21 . . 1 . . . . . . . . 186 1 100 . 1 1 82 82 PHE HE1 H 1 5.99 . . 1 . . . . . . . . 186 1 101 . 1 1 82 82 PHE HE2 H 1 5.99 . . 1 . . . . . . . . 186 1 102 . 1 1 82 82 PHE HZ H 1 6.93 . . 1 . . . . . . . . 186 1 103 . 1 1 83 83 TYR HD1 H 1 6.66 . . 1 . . . . . . . . 186 1 104 . 1 1 83 83 TYR HD2 H 1 6.66 . . 1 . . . . . . . . 186 1 105 . 1 1 83 83 TYR HE1 H 1 6.42 . . 1 . . . . . . . . 186 1 106 . 1 1 83 83 TYR HE2 H 1 6.42 . . 1 . . . . . . . . 186 1 107 . 1 1 87 87 HIS HA H 1 5.16 . . 1 . . . . . . . . 186 1 108 . 1 1 87 87 HIS HD2 H 1 7 . . 1 . . . . . . . . 186 1 109 . 1 1 87 87 HIS HE1 H 1 7.66 . . 1 . . . . . . . . 186 1 110 . 1 1 90 90 ALA HA H 1 4.58 . . 1 . . . . . . . . 186 1 111 . 1 1 90 90 ALA HB1 H 1 1.6 . . 1 . . . . . . . . 186 1 112 . 1 1 90 90 ALA HB2 H 1 1.6 . . 1 . . . . . . . . 186 1 113 . 1 1 90 90 ALA HB3 H 1 1.6 . . 1 . . . . . . . . 186 1 114 . 1 1 92 92 MET HE1 H 1 .52 . . 1 . . . . . . . . 186 1 115 . 1 1 92 92 MET HE2 H 1 .52 . . 1 . . . . . . . . 186 1 116 . 1 1 92 92 MET HE3 H 1 .52 . . 1 . . . . . . . . 186 1 117 . 1 1 97 97 THR HA H 1 5.1 . . 1 . . . . . . . . 186 1 118 . 1 1 97 97 THR HB H 1 3.92 . . 1 . . . . . . . . 186 1 119 . 1 1 97 97 THR HG21 H 1 1.26 . . 1 . . . . . . . . 186 1 120 . 1 1 97 97 THR HG22 H 1 1.26 . . 1 . . . . . . . . 186 1 121 . 1 1 97 97 THR HG23 H 1 1.26 . . 1 . . . . . . . . 186 1 122 . 1 1 98 98 VAL HG21 H 1 .72 . . 1 . . . . . . . . 186 1 123 . 1 1 98 98 VAL HG22 H 1 .72 . . 1 . . . . . . . . 186 1 124 . 1 1 98 98 VAL HG23 H 1 .72 . . 1 . . . . . . . . 186 1 stop_ save_