################################### # 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 15273 _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 3 '2D 1H-1H NOESY' . . . 15273 1 6 '2D 1H-1H NOESY' . . . 15273 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 ASP HA H 1 4.220 0.001 . 1 . . . . 1 ASP HA . 15273 1 2 . 1 1 2 2 TRP H H 1 8.587 0.003 . 1 . . . . 2 TRP H . 15273 1 3 . 1 1 2 2 TRP HA H 1 4.594 0.004 . 1 . . . . 2 TRP HA . 15273 1 4 . 1 1 2 2 TRP HB2 H 1 3.166 0.001 . 2 . . . . 2 TRP HB2 . 15273 1 5 . 1 1 2 2 TRP HD1 H 1 7.148 0.002 . 1 . . . . 2 TRP HD1 . 15273 1 6 . 1 1 2 2 TRP HE1 H 1 10.019 0.001 . 1 . . . . 2 TRP HE1 . 15273 1 7 . 1 1 2 2 TRP HE3 H 1 7.523 0.002 . 1 . . . . 2 TRP HE3 . 15273 1 8 . 1 1 2 2 TRP HH2 H 1 7.165 0.003 . 1 . . . . 2 TRP HH2 . 15273 1 9 . 1 1 2 2 TRP HZ2 H 1 7.418 0.002 . 1 . . . . 2 TRP HZ2 . 15273 1 10 . 1 1 3 3 GLU H H 1 7.877 0.008 . 1 . . . . 3 GLU H . 15273 1 11 . 1 1 3 3 GLU HA H 1 4.062 0.003 . 1 . . . . 3 GLU HA . 15273 1 12 . 1 1 3 3 GLU HB2 H 1 1.606 0.005 . 1 . . . . 3 GLU HB2 . 15273 1 13 . 1 1 3 3 GLU HB3 H 1 1.720 0.001 . 1 . . . . 3 GLU HB3 . 15273 1 14 . 1 1 3 3 GLU HG2 H 1 2.037 0.007 . 2 . . . . 3 GLU HG2 . 15273 1 15 . 1 1 4 4 TYR H H 1 7.900 0.002 . 1 . . . . 4 TYR H . 15273 1 16 . 1 1 4 4 TYR HA H 1 4.209 0.002 . 1 . . . . 4 TYR HA . 15273 1 17 . 1 1 4 4 TYR HB2 H 1 2.800 0.002 . 1 . . . . 4 TYR HB2 . 15273 1 18 . 1 1 4 4 TYR HB3 H 1 2.751 0.002 . 1 . . . . 4 TYR HB3 . 15273 1 19 . 1 1 4 4 TYR HD1 H 1 6.979 0.003 . 3 . . . . 4 TYR HD1 . 15273 1 20 . 1 1 4 4 TYR HE1 H 1 6.717 0.004 . 3 . . . . 4 TYR HE1 . 15273 1 21 . 1 1 5 5 HIS H H 1 8.054 0.003 . 1 . . . . 5 HIS H . 15273 1 22 . 1 1 5 5 HIS HA H 1 4.438 0.005 . 1 . . . . 5 HIS HA . 15273 1 23 . 1 1 5 5 HIS HB2 H 1 3.051 0.003 . 1 . . . . 5 HIS HB2 . 15273 1 24 . 1 1 5 5 HIS HB3 H 1 2.913 0.004 . 1 . . . . 5 HIS HB3 . 15273 1 25 . 1 1 5 5 HIS HD2 H 1 7.105 0.001 . 1 . . . . 5 HIS HD2 . 15273 1 26 . 1 1 5 5 HIS HE1 H 1 8.454 0.000 . 1 . . . . 5 HIS HE1 . 15273 1 27 . 1 1 6 6 ALA H H 1 8.119 0.001 . 1 . . . . 6 ALA H . 15273 1 28 . 1 1 6 6 ALA HA H 1 4.080 0.006 . 1 . . . . 6 ALA HA . 15273 1 29 . 1 1 6 6 ALA HB1 H 1 1.243 0.004 . 1 . . . . 6 ALA HB . 15273 1 30 . 1 1 6 6 ALA HB2 H 1 1.243 0.004 . 1 . . . . 6 ALA HB . 15273 1 31 . 1 1 6 6 ALA HB3 H 1 1.243 0.004 . 1 . . . . 6 ALA HB . 15273 1 32 . 1 1 7 7 HIS H H 1 8.416 0.002 . 1 . . . . 7 HIS H . 15273 1 33 . 1 1 7 7 HIS HA H 1 4.862 0.000 . 1 . . . . 7 HIS HA . 15273 1 34 . 1 1 7 7 HIS HB2 H 1 3.060 0.003 . 1 . . . . 7 HIS HB2 . 15273 1 35 . 1 1 7 7 HIS HB3 H 1 3.140 0.003 . 1 . . . . 7 HIS HB3 . 15273 1 36 . 1 1 7 7 HIS HD2 H 1 7.253 0.001 . 1 . . . . 7 HIS HD2 . 15273 1 37 . 1 1 7 7 HIS HE1 H 1 8.513 0.001 . 1 . . . . 7 HIS HE1 . 15273 1 38 . 1 1 8 8 PRO HA H 1 4.354 0.005 . 1 . . . . 8 PRO HA . 15273 1 39 . 1 1 8 8 PRO HB2 H 1 1.814 0.004 . 1 . . . . 8 PRO HB2 . 15273 1 40 . 1 1 8 8 PRO HB3 H 1 2.179 0.004 . 1 . . . . 8 PRO HB3 . 15273 1 41 . 1 1 8 8 PRO HD2 H 1 3.621 0.006 . 1 . . . . 8 PRO HD2 . 15273 1 42 . 1 1 8 8 PRO HD3 H 1 3.422 0.003 . 1 . . . . 8 PRO HD3 . 15273 1 43 . 1 1 8 8 PRO HG2 H 1 1.878 0.003 . 2 . . . . 8 PRO HG2 . 15273 1 44 . 1 1 9 9 LYS H H 1 8.428 0.001 . 1 . . . . 9 LYS H . 15273 1 45 . 1 1 9 9 LYS HA H 1 4.494 0.004 . 1 . . . . 9 LYS HA . 15273 1 46 . 1 1 9 9 LYS HB2 H 1 1.649 0.003 . 1 . . . . 9 LYS HB2 . 15273 1 47 . 1 1 9 9 LYS HB3 H 1 1.725 0.004 . 1 . . . . 9 LYS HB3 . 15273 1 48 . 1 1 9 9 LYS HD2 H 1 1.609 0.002 . 2 . . . . 9 LYS HD2 . 15273 1 49 . 1 1 9 9 LYS HE2 H 1 2.918 0.006 . 2 . . . . 9 LYS HE2 . 15273 1 50 . 1 1 9 9 LYS HG2 H 1 1.414 0.006 . 2 . . . . 9 LYS HG2 . 15273 1 51 . 1 1 10 10 HYP HA H 1 4.475 0.005 . 1 . . . . 10 HYP HA . 15273 1 52 . 1 1 10 10 HYP HB2 H 1 1.958 0.003 . 2 . . . . 10 HYP HB2 . 15273 1 53 . 1 1 10 10 HYP HD2 H 1 3.710 0.002 . 1 . . . . 10 HYP HD2 . 15273 1 54 . 1 1 10 10 HYP HD3 H 1 3.798 0.002 . 1 . . . . 10 HYP HD3 . 15273 1 55 . 1 1 10 10 HYP HG2 H 1 2.286 0.003 . 1 . . . . 10 HYP HG . 15273 1 56 . 1 1 10 10 HYP HG3 H 1 2.286 0.003 . 1 . . . . 10 HYP HG . 15273 1 57 . 1 1 11 11 ASN H H 1 8.580 0.003 . 1 . . . . 11 ASN H . 15273 1 58 . 1 1 11 11 ASN HA H 1 4.502 0.010 . 1 . . . . 11 ASN HA . 15273 1 59 . 1 1 11 11 ASN HB2 H 1 2.691 0.001 . 2 . . . . 11 ASN HB2 . 15273 1 60 . 1 1 12 12 SER H H 1 8.037 0.001 . 1 . . . . 12 SER H . 15273 1 61 . 1 1 12 12 SER HA H 1 4.504 0.002 . 1 . . . . 12 SER HA . 15273 1 62 . 1 1 12 12 SER HB2 H 1 3.641 0.004 . 2 . . . . 12 SER HB2 . 15273 1 63 . 1 1 13 13 PHE H H 1 8.024 0.003 . 1 . . . . 13 PHE H . 15273 1 64 . 1 1 13 13 PHE HA H 1 4.282 0.000 . 1 . . . . 13 PHE HA . 15273 1 65 . 1 1 13 13 PHE HB2 H 1 2.857 0.004 . 1 . . . . 13 PHE HB2 . 15273 1 66 . 1 1 13 13 PHE HB3 H 1 2.934 0.001 . 1 . . . . 13 PHE HB3 . 15273 1 67 . 1 1 13 13 PHE HD1 H 1 7.047 0.005 . 3 . . . . 13 PHE HD1 . 15273 1 68 . 1 1 13 13 PHE HE1 H 1 7.511 0.000 . 3 . . . . 13 PHE HE1 . 15273 1 69 . 1 1 13 13 PHE HZ H 1 7.221 0.000 . 1 . . . . 13 PHE HZ . 15273 1 70 . 1 1 14 14 TRP H H 1 7.920 0.001 . 1 . . . . 14 TRP H . 15273 1 71 . 1 1 14 14 TRP HA H 1 4.669 0.004 . 1 . . . . 14 TRP HA . 15273 1 72 . 1 1 14 14 TRP HB2 H 1 3.150 0.000 . 1 . . . . 14 TRP HB2 . 15273 1 73 . 1 1 14 14 TRP HB3 H 1 3.248 0.003 . 1 . . . . 14 TRP HB3 . 15273 1 74 . 1 1 14 14 TRP HD1 H 1 7.153 0.000 . 1 . . . . 14 TRP HD1 . 15273 1 75 . 1 1 15 15 THR H H 1 7.764 0.001 . 1 . . . . 15 THR H . 15273 1 76 . 1 1 15 15 THR HA H 1 4.245 0.003 . 1 . . . . 15 THR HA . 15273 1 77 . 1 1 15 15 THR HB H 1 4.213 0.003 . 1 . . . . 15 THR HB . 15273 1 78 . 1 1 15 15 THR HG21 H 1 1.058 0.003 . 1 . . . . 15 THR HG1 . 15273 1 79 . 1 1 15 15 THR HG22 H 1 1.058 0.003 . 1 . . . . 15 THR HG1 . 15273 1 80 . 1 1 15 15 THR HG23 H 1 1.058 0.003 . 1 . . . . 15 THR HG1 . 15273 1 stop_ save_