################################### # 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 15363 _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 NOESY' . . . 15363 1 2 '2D NOESY' . . . 15363 1 3 DQF-COSY . . . 15363 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 4.193 0.001 . . . . . . 1 ASP HA . 15363 1 2 . 1 1 1 1 ASP HB2 H 1 2.816 0.000 . . . . . . 1 ASP HB2 . 15363 1 3 . 1 1 2 2 TRP H H 1 8.558 0.002 . . . . . . 2 TRP H . 15363 1 4 . 1 1 2 2 TRP HA H 1 4.565 0.001 . . . . . . 2 TRP HA . 15363 1 5 . 1 1 2 2 TRP HB2 H 1 3.140 0.002 . 2 . . . . 2 TRP HB2 . 15363 1 6 . 1 1 2 2 TRP HD1 H 1 7.117 0.001 . . . . . . 2 TRP HD1 . 15363 1 7 . 1 1 2 2 TRP HE1 H 1 9.987 0.003 . . . . . . 2 TRP HE1 . 15363 1 8 . 1 1 2 2 TRP HE3 H 1 7.496 0.004 . . . . . . 2 TRP HE3 . 15363 1 9 . 1 1 2 2 TRP HH2 H 1 7.136 0.004 . . . . . . 2 TRP HH2 . 15363 1 10 . 1 1 2 2 TRP HZ2 H 1 7.385 0.004 . . . . . . 2 TRP HZ2 . 15363 1 11 . 1 1 2 2 TRP HZ3 H 1 7.037 0.004 . . . . . . 2 TRP HZ3 . 15363 1 12 . 1 1 3 3 GLU H H 1 7.849 0.004 . . . . . . 3 GLU H . 15363 1 13 . 1 1 3 3 GLU HA H 1 4.037 0.002 . . . . . . 3 GLU HA . 15363 1 14 . 1 1 3 3 GLU HB2 H 1 1.693 0.002 . . . . . . 3 GLU HB2 . 15363 1 15 . 1 1 3 3 GLU HB3 H 1 1.581 0.002 . . . . . . 3 GLU HB3 . 15363 1 16 . 1 1 3 3 GLU HG2 H 1 2.010 0.004 . 2 . . . . 3 GLU HG2 . 15363 1 17 . 1 1 4 4 TYR H H 1 7.869 0.004 . . . . . . 4 TYR H . 15363 1 18 . 1 1 4 4 TYR HA H 1 4.180 0.003 . . . . . . 4 TYR HA . 15363 1 19 . 1 1 4 4 TYR HB2 H 1 2.772 0.002 . . . . . . 4 TYR HB2 . 15363 1 20 . 1 1 4 4 TYR HB3 H 1 2.725 0.001 . . . . . . 4 TYR HB3 . 15363 1 21 . 1 1 4 4 TYR HD1 H 1 6.951 0.002 . 3 . . . . 4 TYR HD1 . 15363 1 22 . 1 1 4 4 TYR HE1 H 1 6.688 0.002 . 3 . . . . 4 TYR HE1 . 15363 1 23 . 1 1 5 5 HIS H H 1 8.028 0.003 . . . . . . 5 HIS H . 15363 1 24 . 1 1 5 5 HIS HA H 1 4.407 0.002 . . . . . . 5 HIS HA . 15363 1 25 . 1 1 5 5 HIS HB2 H 1 3.024 2.882 . . . . . . 5 HIS HB2 . 15363 1 26 . 1 1 5 5 HIS HB3 H 1 2.882 0.002 . . . . . . 5 HIS HB3 . 15363 1 27 . 1 1 5 5 HIS HD2 H 1 7. . . . . . . . 5 HIS HD2 . 15363 1 28 . 1 1 6 6 ALA H H 1 8.087 0.003 . . . . . . 6 ALA H . 15363 1 29 . 1 1 6 6 ALA HA H 1 4.058 0.001 . . . . . . 6 ALA HA . 15363 1 30 . 1 1 6 6 ALA HB1 H 1 1.219 0.003 . . . . . . 6 ALA HB . 15363 1 31 . 1 1 6 6 ALA HB2 H 1 1.219 0.003 . . . . . . 6 ALA HB . 15363 1 32 . 1 1 6 6 ALA HB3 H 1 1.219 0.003 . . . . . . 6 ALA HB . 15363 1 33 . 1 1 7 7 HIS H H 1 8.389 0.002 . . . . . . 7 HIS H . 15363 1 34 . 1 1 7 7 HIS HA H 1 4.841 0.000 . . . . . . 7 HIS HA . 15363 1 35 . 1 1 7 7 HIS HB2 H 1 3.034 0.004 . . . . . . 7 HIS HB2 . 15363 1 36 . 1 1 7 7 HIS HB3 H 1 3.122 0.004 . . . . . . 7 HIS HB3 . 15363 1 37 . 1 1 7 7 HIS HD2 H 1 7.231 0.002 . . . . . . 7 HIS HD2 . 15363 1 38 . 1 1 8 8 PRO HA H 1 4.318 0.005 . . . . . . 8 PRO HA . 15363 1 39 . 1 1 8 8 PRO HB2 H 1 2.131 0.003 . 2 . . . . 8 PRO HB2 . 15363 1 40 . 1 1 8 8 PRO HD2 H 1 3.601 0.002 . . . . . . 8 PRO HD2 . 15363 1 41 . 1 1 8 8 PRO HD3 H 1 3.411 0.003 . . . . . . 8 PRO HD3 . 15363 1 42 . 1 1 8 8 PRO HG2 H 1 1.775 0.005 . . . . . . 8 PRO HG2 . 15363 1 43 . 1 1 8 8 PRO HG3 H 1 1.854 0.004 . . . . . . 8 PRO HG3 . 15363 1 44 . 1 1 9 9 LYS H H 1 8.382 0.001 . . . . . . 9 LYS H . 15363 1 45 . 1 1 9 9 LYS HA H 1 4.449 0.000 . . . . . . 9 LYS HA . 15363 1 46 . 1 1 9 9 LYS HB2 H 1 1.677 0.004 . . . . . . 9 LYS HB2 . 15363 1 47 . 1 1 9 9 LYS HB3 H 1 1.587 0.003 . . . . . . 9 LYS HB3 . 15363 1 48 . 1 1 9 9 LYS HD2 H 1 1.530 0.008 . 2 . . . . 9 LYS HD2 . 15363 1 49 . 1 1 9 9 LYS HE2 H 1 2.843 0.004 . 2 . . . . 9 LYS HE2 . 15363 1 50 . 1 1 9 9 LYS HG2 H 1 1.346 0.005 . 2 . . . . 9 LYS HG2 . 15363 1 51 . 1 1 10 10 HYP HA H 1 4.440 0.000 . . . . . . 10 HYP HA . 15363 1 52 . 1 1 10 10 HYP HB2 H 1 2.249 0.002 . 2 . . . . 10 HYP HB2 . 15363 1 53 . 1 1 10 10 HYP HD1 H 1 3.752 0.002 . . . . . . 10 HYP HD2 . 15363 1 54 . 1 1 10 10 HYP HD2 H 1 3.621 0.001 . . . . . . 10 HYP HD3 . 15363 1 55 . 1 1 10 10 HYP HG H 1 1.957 0.003 . . . . . . 10 HYP HG . 15363 1 56 . 1 1 11 11 ASN H H 1 8.606 0.001 . . . . . . 11 ASN H . 15363 1 57 . 1 1 11 11 ASN HA H 1 4.460 0.005 . . . . . . 11 ASN HA . 15363 1 58 . 1 1 11 11 ASN HB2 H 1 2.657 0.002 . 2 . . . . 11 ASN HB2 . 15363 1 59 . 1 1 12 12 SER H H 1 7.967 0.003 . . . . . . 12 SER H . 15363 1 60 . 1 1 12 12 SER HA H 1 4.213 0.001 . . . . . . 12 SER HA . 15363 1 61 . 1 1 12 12 SER HB2 H 1 3.596 0.009 . . . . . . 12 SER HB2 . 15363 1 62 . 1 1 12 12 SER HB3 H 1 3.568 0.005 . . . . . . 12 SER HB3 . 15363 1 63 . 1 1 13 13 DPN H H 1 7.932 0.006 . . . . . . 13 PHE H . 15363 1 64 . 1 1 13 13 DPN HA H 1 4.485 0.003 . . . . . . 13 DPN HA . 15363 1 65 . 1 1 13 13 DPN HB2 H 1 2.749 0.005 . . . . . . 13 DPN HB2 . 15363 1 66 . 1 1 13 13 DPN HB3 H 1 2.659 0.001 . . . . . . 13 DPN HB3 . 15363 1 67 . 1 1 13 13 DPN HD1 H 1 6.926 0.003 . 3 . . . . 13 DPN HD1 . 15363 1 68 . 1 1 13 13 DPN HE1 H 1 7.163 0.001 . 3 . . . . 13 DPN HE1 . 15363 1 69 . 1 1 14 14 TRP H H 1 8.148 0.003 . . . . . . 14 TRP H . 15363 1 70 . 1 1 14 14 TRP HA H 1 4.663 0.003 . . . . . . 14 TRP HA . 15363 1 71 . 1 1 14 14 TRP HB2 H 1 3.209 0.003 . . . . . . 14 TRP HB2 . 15363 1 72 . 1 1 14 14 TRP HB3 H 1 3.030 0.002 . . . . . . 14 TRP HB3 . 15363 1 73 . 1 1 14 14 TRP HD1 H 1 7.072 0.000 . . . . . . 14 TRP HD1 . 15363 1 74 . 1 1 14 14 TRP HE1 H 1 9.985 0.000 . . . . . . 14 TRP HE1 . 15363 1 75 . 1 1 14 14 TRP HE3 H 1 7.537 0.003 . . . . . . 14 TRP HE3 . 15363 1 76 . 1 1 14 14 TRP HZ3 H 1 7.069 0.005 . . . . . . 14 TRP HZ3 . 15363 1 77 . 1 1 15 15 THR H H 1 7.876 0.002 . . . . . . 15 THR H . 15363 1 78 . 1 1 15 15 THR HA H 1 4.265 0.000 . . . . . . 15 THR HA . 15363 1 79 . 1 1 15 15 THR HB H 1 4.200 0.000 . . . . . . 15 THR HB . 15363 1 80 . 1 1 15 15 THR HG21 H 1 1.042 0.000 . . . . . . 15 THR HG1 . 15363 1 81 . 1 1 15 15 THR HG22 H 1 1.042 0.000 . . . . . . 15 THR HG1 . 15363 1 82 . 1 1 15 15 THR HG23 H 1 1.042 0.000 . . . . . . 15 THR HG1 . 15363 1 stop_ save_