################################### # 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 7341 _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 TOCSY . . . 7341 1 2 NOESY . . . 7341 1 3 COSY . . . 7341 1 4 ECOSY . . . 7341 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 $CNS . . 7341 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 ASN H H 1 7.934 0.001 . 1 . . . . 1 ASN HN . 7341 1 2 . 1 1 1 1 ASN HA H 1 4.445 0.002 . 1 . . . . 1 ASN HA . 7341 1 3 . 1 1 1 1 ASN HB2 H 1 2.406 0.002 . 2 . . . . 1 ASN HB2 . 7341 1 4 . 1 1 1 1 ASN HB3 H 1 2.581 0.002 . 2 . . . . 1 ASN HB3 . 7341 1 5 . 1 1 2 2 GLY H H 1 7.551 0.002 . 1 . . . . 2 GLY HN . 7341 1 6 . 1 1 2 2 GLY HA2 H 1 3.738 0.002 . 2 . . . . 2 GLY HA1 . 7341 1 7 . 1 1 2 2 GLY HA3 H 1 3.678 0.002 . 2 . . . . 2 GLY HA2 . 7341 1 8 . 1 1 3 3 VAL H H 1 7.984 0.001 . 1 . . . . 3 VAL HN . 7341 1 9 . 1 1 3 3 VAL HA H 1 3.967 0.002 . 1 . . . . 3 VAL HA . 7341 1 10 . 1 1 3 3 VAL HB H 1 1.504 0.002 . 1 . . . . 3 VAL HB . 7341 1 11 . 1 1 3 3 VAL HG11 H 1 0.471 0.002 . 1 . . . . 3 VAL QQG . 7341 1 12 . 1 1 3 3 VAL HG12 H 1 0.471 0.002 . 1 . . . . 3 VAL QQG . 7341 1 13 . 1 1 3 3 VAL HG13 H 1 0.471 0.002 . 1 . . . . 3 VAL QQG . 7341 1 14 . 1 1 3 3 VAL HG21 H 1 0.471 0.002 . 1 . . . . 3 VAL QQG . 7341 1 15 . 1 1 3 3 VAL HG22 H 1 0.471 0.002 . 1 . . . . 3 VAL QQG . 7341 1 16 . 1 1 3 3 VAL HG23 H 1 0.471 0.002 . 1 . . . . 3 VAL QQG . 7341 1 17 . 1 1 4 4 CYS H H 1 8.584 0.002 . 1 . . . . 4 CYS HN . 7341 1 18 . 1 1 4 4 CYS HA H 1 4.624 0.002 . 1 . . . . 4 CYS HA . 7341 1 19 . 1 1 4 4 CYS HB2 H 1 2.500 0.002 . 2 . . . . 4 CYS HB2 . 7341 1 20 . 1 1 4 4 CYS HB3 H 1 2.248 0.002 . 2 . . . . 4 CYS HB3 . 7341 1 21 . 1 1 5 5 CYS H H 1 8.685 0.002 . 1 . . . . 5 CYS HN . 7341 1 22 . 1 1 5 5 CYS HA H 1 4.882 0.002 . 1 . . . . 5 CYS HA . 7341 1 23 . 1 1 5 5 CYS HB2 H 1 2.640 0.001 . 1 . . . . 5 CYS QB . 7341 1 24 . 1 1 5 5 CYS HB3 H 1 2.640 0.001 . 1 . . . . 5 CYS QB . 7341 1 25 . 1 1 6 6 GLY H H 1 8.200 0.002 . 1 . . . . 6 GLY HN . 7341 1 26 . 1 1 6 6 GLY HA2 H 1 3.912 0.002 . 2 . . . . 6 GLY HA1 . 7341 1 27 . 1 1 6 6 GLY HA3 H 1 3.425 0.002 . 2 . . . . 6 GLY HA2 . 7341 1 28 . 1 1 7 7 TYR H H 1 8.438 0.002 . 1 . . . . 7 TYR HN . 7341 1 29 . 1 1 7 7 TYR HA H 1 4.027 0.002 . 1 . . . . 7 TYR HA . 7341 1 30 . 1 1 7 7 TYR HB2 H 1 2.762 0.002 . 1 . . . . 7 TYR QB . 7341 1 31 . 1 1 7 7 TYR HB3 H 1 2.762 0.002 . 1 . . . . 7 TYR QB . 7341 1 32 . 1 1 7 7 TYR HD1 H 1 6.513 0.002 . 1 . . . . 7 TYR QD . 7341 1 33 . 1 1 7 7 TYR HD2 H 1 6.513 0.002 . 1 . . . . 7 TYR QD . 7341 1 34 . 1 1 7 7 TYR HE1 H 1 6.820 0.002 . 1 . . . . 7 TYR QE . 7341 1 35 . 1 1 7 7 TYR HE2 H 1 6.820 0.002 . 1 . . . . 7 TYR QE . 7341 1 36 . 1 1 8 8 LYS H H 1 8.184 0.002 . 1 . . . . 8 LYS HN . 7341 1 37 . 1 1 8 8 LYS HA H 1 3.736 0.002 . 1 . . . . 8 LYS HA . 7341 1 38 . 1 1 8 8 LYS HB2 H 1 1.504 0.002 . 1 . . . . 8 LYS QB . 7341 1 39 . 1 1 8 8 LYS HB3 H 1 1.504 0.002 . 1 . . . . 8 LYS QB . 7341 1 40 . 1 1 8 8 LYS HG2 H 1 0.862 0.002 . 1 . . . . 8 LYS QG . 7341 1 41 . 1 1 8 8 LYS HG3 H 1 0.862 0.002 . 1 . . . . 8 LYS QG . 7341 1 42 . 1 1 8 8 LYS HD2 H 1 1.283 0.002 . 1 . . . . 8 LYS QD . 7341 1 43 . 1 1 8 8 LYS HD3 H 1 1.283 0.002 . 1 . . . . 8 LYS QD . 7341 1 44 . 1 1 8 8 LYS HE2 H 1 2.571 0.002 . 1 . . . . 8 LYS QE . 7341 1 45 . 1 1 8 8 LYS HE3 H 1 2.571 0.002 . 1 . . . . 8 LYS QE . 7341 1 46 . 1 1 9 9 LEU H H 1 7.740 0.002 . 1 . . . . 9 LEU HN . 7341 1 47 . 1 1 9 9 LEU HA H 1 4.274 0.002 . 1 . . . . 9 LEU HA . 7341 1 48 . 1 1 9 9 LEU HB2 H 1 1.407 0.002 . 1 . . . . 9 LEU QB . 7341 1 49 . 1 1 9 9 LEU HB3 H 1 1.407 0.002 . 1 . . . . 9 LEU QB . 7341 1 50 . 1 1 9 9 LEU HG H 1 1.251 0.002 . 1 . . . . 9 LEU HG . 7341 1 51 . 1 1 9 9 LEU HD11 H 1 0.581 0.002 . 1 . . . . 9 LEU QQD . 7341 1 52 . 1 1 9 9 LEU HD12 H 1 0.581 0.002 . 1 . . . . 9 LEU QQD . 7341 1 53 . 1 1 9 9 LEU HD13 H 1 0.581 0.002 . 1 . . . . 9 LEU QQD . 7341 1 54 . 1 1 9 9 LEU HD21 H 1 0.581 0.002 . 1 . . . . 9 LEU QQD . 7341 1 55 . 1 1 9 9 LEU HD22 H 1 0.581 0.002 . 1 . . . . 9 LEU QQD . 7341 1 56 . 1 1 9 9 LEU HD23 H 1 0.581 0.002 . 1 . . . . 9 LEU QQD . 7341 1 57 . 1 1 10 10 CYS H H 1 8.442 0.002 . 1 . . . . 10 CYS HN . 7341 1 58 . 1 1 10 10 CYS HA H 1 4.983 0.002 . 1 . . . . 10 CYS HA . 7341 1 59 . 1 1 10 10 CYS HB2 H 1 2.309 0.001 . 2 . . . . 10 CYS HB2 . 7341 1 60 . 1 1 10 10 CYS HB3 H 1 2.626 0.002 . 2 . . . . 10 CYS HB3 . 7341 1 61 . 1 1 11 11 HIS H H 1 8.432 0.002 . 1 . . . . 11 HIS HN . 7341 1 62 . 1 1 11 11 HIS HA H 1 4.887 0.002 . 1 . . . . 11 HIS HA . 7341 1 63 . 1 1 11 11 HIS HB2 H 1 2.930 0.003 . 1 . . . . 11 HIS QB . 7341 1 64 . 1 1 11 11 HIS HB3 H 1 2.930 0.003 . 1 . . . . 11 HIS QB . 7341 1 65 . 1 1 12 12 HYP HA H 1 4.651 0.002 . 1 . . . . 12 HYP HA . 7341 1 66 . 1 1 12 12 HYP HB2 H 1 2.149 0.002 . 1 . . . . 12 HYP HB2 . 7341 1 67 . 1 1 12 12 HYP HB3 H 1 1.781 0.002 . 1 . . . . 12 HYP HB3 . 7341 1 68 . 1 1 12 12 HYP HG2 H 1 1.756 0.002 . 2 . . . . 12 HYP HG2 . 7341 1 69 . 1 1 12 12 HYP HG3 H 1 1.752 0.002 . 2 . . . . 12 HYP HG3 . 7341 1 70 . 1 1 12 12 HYP HD2 H 1 4.360 0.001 . 2 . . . . 12 HYP HD2 . 7341 1 71 . 1 1 12 12 HYP HD3 H 1 3.583 0.005 . 2 . . . . 12 HYP HD3 . 7341 1 72 . 1 1 13 13 CYS H H 1 8.171 0.001 . 1 . . . . 13 CYS HN . 7341 1 73 . 1 1 13 13 CYS HA H 1 4.621 0.004 . 1 . . . . 13 CYS HA . 7341 1 74 . 1 1 13 13 CYS HB2 H 1 2.955 0.002 . 1 . . . . 13 CYS QB . 7341 1 75 . 1 1 13 13 CYS HB3 H 1 2.955 0.002 . 1 . . . . 13 CYS QB . 7341 1 76 . 1 1 14 14 ALA H H 1 8.377 0.002 . 1 . . . . 14 ALA HN . 7341 1 77 . 1 1 14 14 ALA HA H 1 3.839 0.002 . 1 . . . . 14 ALA HA . 7341 1 78 . 1 1 14 14 ALA HB1 H 1 1.052 0.002 . 1 . . . . 14 ALA QB . 7341 1 79 . 1 1 14 14 ALA HB2 H 1 1.052 0.002 . 1 . . . . 14 ALA QB . 7341 1 80 . 1 1 14 14 ALA HB3 H 1 1.052 0.002 . 1 . . . . 14 ALA QB . 7341 1 81 . 1 1 15 15 GLY H H 1 8.392 0.002 . 1 . . . . 15 GLY HN . 7341 1 82 . 1 1 15 15 GLY HA2 H 1 3.719 0.002 . 2 . . . . 15 GLY HA1 . 7341 1 83 . 1 1 15 15 GLY HA3 H 1 3.381 0.006 . 2 . . . . 15 GLY HA2 . 7341 1 stop_ save_