################################### # 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 30978 _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' . . . 30978 1 2 '2D 1H-1H NOESY' . . . 30978 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 2 2 GLY H H 1 8.701 0.005 . . . . . . A 2 GLY H . 30978 1 2 . 1 . 1 2 2 GLY HA2 H 1 4.075 0.001 . . . . . . A 2 GLY HA2 . 30978 1 3 . 1 . 1 2 2 GLY HA3 H 1 4.231 0.003 . . . . . . A 2 GLY HA3 . 30978 1 4 . 1 . 1 3 3 THR H H 1 8.150 0.000 . . . . . . A 3 THR H . 30978 1 5 . 1 . 1 3 3 THR HA H 1 4.508 0.000 . . . . . . A 3 THR HA . 30978 1 6 . 1 . 1 3 3 THR HB H 1 4.414 0.000 . . . . . . A 3 THR HB . 30978 1 7 . 1 . 1 3 3 THR HG21 H 1 1.289 0.000 . . . . . . A 3 THR HG21 . 30978 1 8 . 1 . 1 3 3 THR HG22 H 1 1.289 0.000 . . . . . . A 3 THR HG22 . 30978 1 9 . 1 . 1 3 3 THR HG23 H 1 1.289 0.000 . . . . . . A 3 THR HG23 . 30978 1 10 . 1 . 1 4 4 SER H H 1 8.326 0.000 . . . . . . A 4 SER H . 30978 1 11 . 1 . 1 4 4 SER HA H 1 4.600 0.000 . . . . . . A 4 SER HA . 30978 1 12 . 1 . 1 4 4 SER HB2 H 1 3.967 0.000 . . . . . . A 4 SER HB2 . 30978 1 13 . 1 . 1 4 4 SER HB3 H 1 4.038 0.000 . . . . . . A 4 SER HB3 . 30978 1 14 . 1 . 1 5 5 SER H H 1 8.406 0.003 . . . . . . A 5 SER H . 30978 1 15 . 1 . 1 5 5 SER HA H 1 4.572 0.001 . . . . . . A 5 SER HA . 30978 1 16 . 1 . 1 5 5 SER HB2 H 1 3.967 0.000 . . . . . . A 5 SER HB2 . 30978 1 17 . 1 . 1 5 5 SER HB3 H 1 4.033 0.000 . . . . . . A 5 SER HB3 . 30978 1 18 . 1 . 1 6 6 THR H H 1 8.092 0.000 . . . . . . A 6 THR H . 30978 1 19 . 1 . 1 6 6 THR HA H 1 4.368 0.000 . . . . . . A 6 THR HA . 30978 1 20 . 1 . 1 6 6 THR HB H 1 4.277 0.000 . . . . . . A 6 THR HB . 30978 1 21 . 1 . 1 6 6 THR HG21 H 1 1.291 0.000 . . . . . . A 6 THR HG21 . 30978 1 22 . 1 . 1 6 6 THR HG22 H 1 1.291 0.000 . . . . . . A 6 THR HG22 . 30978 1 23 . 1 . 1 6 6 THR HG23 H 1 1.291 0.000 . . . . . . A 6 THR HG23 . 30978 1 24 . 1 . 1 7 7 ASP H H 1 8.322 0.000 . . . . . . A 7 ASP H . 30978 1 25 . 1 . 1 7 7 ASP HA H 1 4.787 0.000 . . . . . . A 7 ASP HA . 30978 1 26 . 1 . 1 7 7 ASP HB2 H 1 2.981 0.000 . . . . . . A 7 ASP HB2 . 30978 1 27 . 1 . 1 7 7 ASP HB3 H 1 2.981 0.000 . . . . . . A 7 ASP HB3 . 30978 1 28 . 1 . 1 8 8 SER H H 1 8.195 0.000 . . . . . . A 8 SER H . 30978 1 29 . 1 . 1 8 8 SER HA H 1 4.403 0.001 . . . . . . A 8 SER HA . 30978 1 30 . 1 . 1 8 8 SER HB2 H 1 3.969 0.004 . . . . . . A 8 SER HB2 . 30978 1 31 . 1 . 1 8 8 SER HB3 H 1 4.053 0.000 . . . . . . A 8 SER HB3 . 30978 1 32 . 1 . 1 9 9 GLN H H 1 8.294 0.000 . . . . . . A 9 GLN H . 30978 1 33 . 1 . 1 9 9 GLN HA H 1 4.339 0.003 . . . . . . A 9 GLN HA . 30978 1 34 . 1 . 1 9 9 GLN HB2 H 1 2.145 0.000 . . . . . . A 9 GLN HB2 . 30978 1 35 . 1 . 1 9 9 GLN HB3 H 1 2.237 0.001 . . . . . . A 9 GLN HB3 . 30978 1 36 . 1 . 1 9 9 GLN HG2 H 1 2.472 0.000 . . . . . . A 9 GLN HG2 . 30978 1 37 . 1 . 1 9 9 GLN HG3 H 1 2.472 0.000 . . . . . . A 9 GLN HG3 . 30978 1 38 . 1 . 1 9 9 GLN HE21 H 1 6.687 0.004 . . . . . . A 9 GLN HE21 . 30978 1 39 . 1 . 1 9 9 GLN HE22 H 1 7.392 0.001 . . . . . . A 9 GLN HE22 . 30978 1 40 . 1 . 1 10 10 GLN H H 1 8.188 0.000 . . . . . . A 10 GLN H . 30978 1 41 . 1 . 1 10 10 GLN HA H 1 4.293 0.001 . . . . . . A 10 GLN HA . 30978 1 42 . 1 . 1 10 10 GLN HB2 H 1 2.097 0.000 . . . . . . A 10 GLN HB2 . 30978 1 43 . 1 . 1 10 10 GLN HB3 H 1 2.203 0.000 . . . . . . A 10 GLN HB3 . 30978 1 44 . 1 . 1 10 10 GLN HG2 H 1 2.458 0.000 . . . . . . A 10 GLN HG2 . 30978 1 45 . 1 . 1 10 10 GLN HG3 H 1 2.458 0.000 . . . . . . A 10 GLN HG3 . 30978 1 46 . 1 . 1 10 10 GLN HE21 H 1 6.693 0.004 . . . . . . A 10 GLN HE21 . 30978 1 47 . 1 . 1 10 10 GLN HE22 H 1 7.363 0.007 . . . . . . A 10 GLN HE22 . 30978 1 48 . 1 . 1 11 11 ALA H H 1 8.124 0.000 . . . . . . A 11 ALA H . 30978 1 49 . 1 . 1 11 11 ALA HA H 1 4.261 0.000 . . . . . . A 11 ALA HA . 30978 1 50 . 1 . 1 11 11 ALA HB1 H 1 1.481 0.003 . . . . . . A 11 ALA HB1 . 30978 1 51 . 1 . 1 11 11 ALA HB2 H 1 1.481 0.003 . . . . . . A 11 ALA HB2 . 30978 1 52 . 1 . 1 11 11 ALA HB3 H 1 1.481 0.003 . . . . . . A 11 ALA HB3 . 30978 1 53 . 1 . 1 12 12 GLY H H 1 8.214 0.005 . . . . . . A 12 GLY H . 30978 1 54 . 1 . 1 12 12 GLY HA2 H 1 3.944 0.004 . . . . . . A 12 GLY HA2 . 30978 1 55 . 1 . 1 12 12 GLY HA3 H 1 3.944 0.004 . . . . . . A 12 GLY HA3 . 30978 1 56 . 1 . 1 13 13 HIS H H 1 8.130 0.000 . . . . . . A 13 HIS H . 30978 1 57 . 1 . 1 13 13 HIS HA H 1 4.726 0.000 . . . . . . A 13 HIS HA . 30978 1 58 . 1 . 1 13 13 HIS HB2 H 1 3.395 0.007 . . . . . . A 13 HIS HB2 . 30978 1 59 . 1 . 1 13 13 HIS HB3 H 1 3.254 0.000 . . . . . . A 13 HIS HB3 . 30978 1 60 . 1 . 1 13 13 HIS HD2 H 1 7.340 0.002 . . . . . . A 13 HIS HD2 . 30978 1 61 . 1 . 1 13 13 HIS HE1 H 1 8.605 0.000 . . . . . . A 13 HIS HE1 . 30978 1 62 . 1 . 1 14 14 ARG H H 1 8.197 0.000 . . . . . . A 14 ARG H . 30978 1 63 . 1 . 1 14 14 ARG HA H 1 4.401 0.001 . . . . . . A 14 ARG HA . 30978 1 64 . 1 . 1 14 14 ARG HB2 H 1 1.882 0.000 . . . . . . A 14 ARG HB2 . 30978 1 65 . 1 . 1 14 14 ARG HB3 H 1 1.965 0.000 . . . . . . A 14 ARG HB3 . 30978 1 66 . 1 . 1 14 14 ARG HG2 H 1 1.745 0.000 . . . . . . A 14 ARG HG2 . 30978 1 67 . 1 . 1 14 14 ARG HG3 H 1 1.745 0.000 . . . . . . A 14 ARG HG3 . 30978 1 68 . 1 . 1 14 14 ARG HD2 H 1 3.263 0.000 . . . . . . A 14 ARG HD2 . 30978 1 69 . 1 . 1 14 14 ARG HD3 H 1 3.263 0.000 . . . . . . A 14 ARG HD3 . 30978 1 70 . 1 . 1 15 15 ARG H H 1 8.312 0.000 . . . . . . A 15 ARG H . 30978 1 71 . 1 . 1 15 15 ARG HA H 1 4.425 0.000 . . . . . . A 15 ARG HA . 30978 1 72 . 1 . 1 15 15 ARG HB2 H 1 1.891 0.000 . . . . . . A 15 ARG HB2 . 30978 1 73 . 1 . 1 15 15 ARG HB3 H 1 1.966 0.000 . . . . . . A 15 ARG HB3 . 30978 1 74 . 1 . 1 15 15 ARG HG2 H 1 1.744 0.000 . . . . . . A 15 ARG HG2 . 30978 1 75 . 1 . 1 15 15 ARG HG3 H 1 1.744 0.000 . . . . . . A 15 ARG HG3 . 30978 1 76 . 1 . 1 15 15 ARG HD2 H 1 3.260 0.000 . . . . . . A 15 ARG HD2 . 30978 1 77 . 1 . 1 15 15 ARG HD3 H 1 3.260 0.000 . . . . . . A 15 ARG HD3 . 30978 1 78 . 1 . 1 16 16 CYS H H 1 8.283 0.000 . . . . . . A 16 CYS H . 30978 1 79 . 1 . 1 16 16 CYS HA H 1 4.643 0.000 . . . . . . A 16 CYS HA . 30978 1 80 . 1 . 1 16 16 CYS HB2 H 1 3.027 0.000 . . . . . . A 16 CYS HB2 . 30978 1 81 . 1 . 1 16 16 CYS HB3 H 1 3.027 0.000 . . . . . . A 16 CYS HB3 . 30978 1 82 . 1 . 1 17 17 SER H H 1 8.313 0.000 . . . . . . A 17 SER H . 30978 1 83 . 1 . 1 17 17 SER HA H 1 4.604 0.000 . . . . . . A 17 SER HA . 30978 1 84 . 1 . 1 17 17 SER HB2 H 1 3.942 0.006 . . . . . . A 17 SER HB2 . 30978 1 85 . 1 . 1 17 17 SER HB3 H 1 4.026 0.003 . . . . . . A 17 SER HB3 . 30978 1 86 . 1 . 1 18 18 THR H H 1 8.047 0.000 . . . . . . A 18 THR H . 30978 1 87 . 1 . 1 18 18 THR HA H 1 4.507 0.000 . . . . . . A 18 THR HA . 30978 1 88 . 1 . 1 18 18 THR HB H 1 4.427 0.000 . . . . . . A 18 THR HB . 30978 1 89 . 1 . 1 18 18 THR HG21 H 1 1.290 0.000 . . . . . . A 18 THR HG21 . 30978 1 90 . 1 . 1 18 18 THR HG22 H 1 1.290 0.000 . . . . . . A 18 THR HG22 . 30978 1 91 . 1 . 1 18 18 THR HG23 H 1 1.290 0.000 . . . . . . A 18 THR HG23 . 30978 1 92 . 1 . 1 19 19 SER H H 1 8.138 0.000 . . . . . . A 19 SER H . 30978 1 93 . 1 . 1 19 19 SER HA H 1 4.595 0.000 . . . . . . A 19 SER HA . 30978 1 94 . 1 . 1 19 19 SER HB2 H 1 3.934 0.001 . . . . . . A 19 SER HB2 . 30978 1 95 . 1 . 1 19 19 SER HB3 H 1 3.970 0.000 . . . . . . A 19 SER HB3 . 30978 1 96 . 1 . 1 20 20 ASN H H 1 8.215 0.000 . . . . . . A 20 ASN H . 30978 1 97 . 1 . 1 20 20 ASN HA H 1 4.786 0.000 . . . . . . A 20 ASN HA . 30978 1 98 . 1 . 1 20 20 ASN HB2 H 1 2.893 0.000 . . . . . . A 20 ASN HB2 . 30978 1 99 . 1 . 1 20 20 ASN HB3 H 1 2.893 0.000 . . . . . . A 20 ASN HB3 . 30978 1 stop_ save_