################################### # 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 15463 _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 0.01 _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 'signal line-width estimation' _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 TOCSY' . . . 15463 1 2 '2D NOESY' . . . 15463 1 4 DQF-COSY . . . 15463 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 3 $XEASY . . 15463 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 2 2 MET HA H 1 4.30900 0.01 . . . . . . 2 M HA . 15463 1 2 . 1 1 3 3 TRP H H 1 7.66811 0.01 . . . . . . 3 W HN . 15463 1 3 . 1 1 3 3 TRP HA H 1 4.87900 0.01 . . . . . . 3 W HA . 15463 1 4 . 1 1 3 3 TRP HB2 H 1 3.31800 0.01 . . . . . . 3 W HB2 . 15463 1 5 . 1 1 3 3 TRP HB3 H 1 3.49600 0.01 . . . . . . 3 W HB3 . 15463 1 6 . 1 1 3 3 TRP HD1 H 1 7.31100 0.01 . . . . . . 3 W HD1 . 15463 1 7 . 1 1 3 3 TRP HE1 H 1 9.81200 0.01 . . . . . . 3 W HE1 . 15463 1 8 . 1 1 3 3 TRP HE3 H 1 7.42300 0.01 . . . . . . 3 W HE3 . 15463 1 9 . 1 1 3 3 TRP HH2 H 1 7.07600 0.01 . . . . . . 3 W HH2 . 15463 1 10 . 1 1 3 3 TRP HZ2 H 1 7.40100 0.01 . . . . . . 3 W HZ2 . 15463 1 11 . 1 1 3 3 TRP HZ3 H 1 7.00700 0.01 . . . . . . 3 W HZ3 . 15463 1 12 . 1 1 4 4 SER H H 1 8.19178 0.01 . . . . . . 4 S HN . 15463 1 13 . 1 1 4 4 SER HA H 1 4.41151 0.01 . . . . . . 4 S HA . 15463 1 14 . 1 1 4 4 SER HB2 H 1 3.99233 0.01 . . . . . . 4 S HB2 . 15463 1 15 . 1 1 4 4 SER HB3 H 1 4.11930 0.01 . . . . . . 4 S HB3 . 15463 1 16 . 1 1 5 5 GLY H H 1 8.26350 0.01 . . . . . . 5 G HN . 15463 1 17 . 1 1 5 5 GLY HA2 H 1 3.97096 0.01 . . . . . . 5 G HA2 . 15463 1 18 . 1 1 5 5 GLY HA3 H 1 4.05718 0.01 . . . . . . 5 G HA3 . 15463 1 19 . 1 1 6 6 MET H H 1 7.90305 0.01 . . . . . . 6 M HN . 15463 1 20 . 1 1 6 6 MET HA H 1 4.46436 0.01 . . . . . . 6 M HA . 15463 1 21 . 1 1 6 6 MET HB2 H 1 1.61422 0.01 . . . . . . 6 M QB . 15463 1 22 . 1 1 6 6 MET HB3 H 1 1.61422 0.01 . . . . . . 6 M QB . 15463 1 23 . 1 1 6 6 MET HG2 H 1 1.91172 0.01 . . . . . . 6 M QG . 15463 1 24 . 1 1 6 6 MET HG3 H 1 1.91172 0.01 . . . . . . 6 M QG . 15463 1 25 . 1 1 7 7 TRP H H 1 8.13280 0.01 . . . . . . 7 W HN . 15463 1 26 . 1 1 7 7 TRP HA H 1 4.39129 0.01 . . . . . . 7 W HA . 15463 1 27 . 1 1 7 7 TRP HB2 H 1 3.29400 0.01 . . . . . . 7 W HB2 . 15463 1 28 . 1 1 7 7 TRP HB3 H 1 3.39300 0.01 . . . . . . 7 W HB3 . 15463 1 29 . 1 1 7 7 TRP HD1 H 1 7.43925 0.01 . . . . . . 7 W HD1 . 15463 1 30 . 1 1 7 7 TRP HE1 H 1 9.79700 0.01 . . . . . . 7 W HE1 . 15463 1 31 . 1 1 7 7 TRP HE3 H 1 7.44900 0.01 . . . . . . 7 W HE3 . 15463 1 32 . 1 1 7 7 TRP HH2 H 1 7.11200 0.01 . . . . . . 7 W HH2 . 15463 1 33 . 1 1 7 7 TRP HZ2 H 1 7.46800 0.01 . . . . . . 7 W HZ2 . 15463 1 34 . 1 1 7 7 TRP HZ3 H 1 6.97400 0.01 . . . . . . 7 W HZ3 . 15463 1 35 . 1 1 8 8 ARG H H 1 7.83046 0.01 . . . . . . 8 R HN . 15463 1 36 . 1 1 8 8 ARG HA H 1 3.88610 0.01 . . . . . . 8 R HA . 15463 1 37 . 1 1 8 8 ARG HB2 H 1 1.72133 0.01 . . . . . . 8 R HB2 . 15463 1 38 . 1 1 8 8 ARG HB3 H 1 1.86000 0.01 . . . . . . 8 R HB3 . 15463 1 39 . 1 1 8 8 ARG HD2 H 1 3.17300 0.01 . . . . . . 8 R QD . 15463 1 40 . 1 1 8 8 ARG HD3 H 1 3.17300 0.01 . . . . . . 8 R QD . 15463 1 41 . 1 1 8 8 ARG HE H 1 7.13200 0.01 . . . . . . 8 R HE . 15463 1 42 . 1 1 8 8 ARG HG2 H 1 1.47000 0.01 . . . . . . 8 R QG . 15463 1 43 . 1 1 8 8 ARG HG3 H 1 1.47000 0.01 . . . . . . 8 R QG . 15463 1 44 . 1 1 9 9 ARG H H 1 7.67203 0.01 . . . . . . 9 R HN . 15463 1 45 . 1 1 9 9 ARG HA H 1 4.09754 0.01 . . . . . . 9 R HA . 15463 1 46 . 1 1 9 9 ARG HB2 H 1 1.96002 0.01 . . . . . . 9 R QB . 15463 1 47 . 1 1 9 9 ARG HB3 H 1 1.96002 0.01 . . . . . . 9 R QB . 15463 1 48 . 1 1 9 9 ARG HD2 H 1 3.22200 0.01 . . . . . . 9 R QD . 15463 1 49 . 1 1 9 9 ARG HD3 H 1 3.22200 0.01 . . . . . . 9 R QD . 15463 1 50 . 1 1 9 9 ARG HE H 1 7.23800 0.01 . . . . . . 9 R HE . 15463 1 51 . 1 1 9 9 ARG HG2 H 1 1.70600 0.01 . . . . . . 9 R HG2 . 15463 1 52 . 1 1 9 9 ARG HG3 H 1 1.81133 0.01 . . . . . . 9 R HG3 . 15463 1 53 . 1 1 10 10 LYS H H 1 7.82050 0.01 . . . . . . 10 K HN . 15463 1 54 . 1 1 10 10 LYS HA H 1 4.10378 0.01 . . . . . . 10 K HA . 15463 1 55 . 1 1 10 10 LYS HB2 H 1 1.86400 0.01 . . . . . . 10 K HB2 . 15463 1 56 . 1 1 10 10 LYS HB3 H 1 2.05800 0.01 . . . . . . 10 K HB3 . 15463 1 57 . 1 1 10 10 LYS HG2 H 1 1.50800 0.01 . . . . . . 10 K HG2 . 15463 1 58 . 1 1 10 10 LYS HG3 H 1 1.56677 0.01 . . . . . . 10 K HG3 . 15463 1 59 . 1 1 11 11 LEU H H 1 8.19139 0.01 . . . . . . 11 L HN . 15463 1 60 . 1 1 11 11 LEU HA H 1 4.16500 0.01 . . . . . . 11 L HA . 15463 1 61 . 1 1 11 11 LEU HB2 H 1 1.72622 0.01 . . . . . . 11 L HB2 . 15463 1 62 . 1 1 11 11 LEU HB3 H 1 1.95024 0.01 . . . . . . 11 L HB3 . 15463 1 63 . 1 1 11 11 LEU HD11 H 1 0.97895 0.01 . . . . . . 11 L QD1 . 15463 1 64 . 1 1 11 11 LEU HD12 H 1 0.97895 0.01 . . . . . . 11 L QD1 . 15463 1 65 . 1 1 11 11 LEU HD13 H 1 0.97895 0.01 . . . . . . 11 L QD1 . 15463 1 66 . 1 1 11 11 LEU HD21 H 1 1.00821 0.01 . . . . . . 11 L QD2 . 15463 1 67 . 1 1 11 11 LEU HD22 H 1 1.00821 0.01 . . . . . . 11 L QD2 . 15463 1 68 . 1 1 11 11 LEU HD23 H 1 1.00821 0.01 . . . . . . 11 L QD2 . 15463 1 69 . 1 1 12 12 LYS H H 1 7.90751 0.01 . . . . . . 12 K HN . 15463 1 70 . 1 1 12 12 LYS HA H 1 4.01252 0.01 . . . . . . 12 K HA . 15463 1 71 . 1 1 12 12 LYS HB2 H 1 1.95700 0.01 . . . . . . 12 K QB . 15463 1 72 . 1 1 12 12 LYS HB3 H 1 1.95700 0.01 . . . . . . 12 K QB . 15463 1 73 . 1 1 12 12 LYS HG2 H 1 1.73800 0.01 . . . . . . 12 K QG . 15463 1 74 . 1 1 12 12 LYS HG3 H 1 1.73800 0.01 . . . . . . 12 K QG . 15463 1 75 . 1 1 13 13 LYS H H 1 7.71330 0.01 . . . . . . 13 K HN . 15463 1 76 . 1 1 13 13 LYS HA H 1 4.13556 0.01 . . . . . . 13 K HA . 15463 1 77 . 1 1 13 13 LYS HB2 H 1 2.04318 0.01 . . . . . . 13 K QB . 15463 1 78 . 1 1 13 13 LYS HB3 H 1 2.04318 0.01 . . . . . . 13 K QB . 15463 1 79 . 1 1 13 13 LYS HG2 H 1 1.55700 0.01 . . . . . . 13 K HG2 . 15463 1 80 . 1 1 13 13 LYS HG3 H 1 1.66459 0.01 . . . . . . 13 K HG3 . 15463 1 81 . 1 1 14 14 LEU H H 1 8.00067 0.01 . . . . . . 14 L HN . 15463 1 82 . 1 1 14 14 LEU HA H 1 4.12700 0.01 . . . . . . 14 L HA . 15463 1 83 . 1 1 14 14 LEU HB2 H 1 1.80100 0.01 . . . . . . 14 L HB2 . 15463 1 84 . 1 1 14 14 LEU HB3 H 1 1.92000 0.01 . . . . . . 14 L HB3 . 15463 1 85 . 1 1 14 14 LEU HD11 H 1 0.95545 0.01 . . . . . . 14 L QD1 . 15463 1 86 . 1 1 14 14 LEU HD12 H 1 0.95545 0.01 . . . . . . 14 L QD1 . 15463 1 87 . 1 1 14 14 LEU HD13 H 1 0.95545 0.01 . . . . . . 14 L QD1 . 15463 1 88 . 1 1 14 14 LEU HD21 H 1 1.00400 0.01 . . . . . . 14 L QD2 . 15463 1 89 . 1 1 14 14 LEU HD22 H 1 1.00400 0.01 . . . . . . 14 L QD2 . 15463 1 90 . 1 1 14 14 LEU HD23 H 1 1.00400 0.01 . . . . . . 14 L QD2 . 15463 1 91 . 1 1 15 15 ARG H H 1 8.45329 0.01 . . . . . . 15 R HN . 15463 1 92 . 1 1 15 15 ARG HA H 1 3.87000 0.01 . . . . . . 15 R HA . 15463 1 93 . 1 1 15 15 ARG HB2 H 1 1.93500 0.01 . . . . . . 15 R HB2 . 15463 1 94 . 1 1 15 15 ARG HB3 H 1 2.11400 0.01 . . . . . . 15 R HB3 . 15463 1 95 . 1 1 15 15 ARG HG2 H 1 1.78000 0.01 . . . . . . 15 R HG2 . 15463 1 96 . 1 1 15 15 ARG HG3 H 1 1.88400 0.01 . . . . . . 15 R HG3 . 15463 1 97 . 1 1 16 16 ASN H H 1 8.15548 0.01 . . . . . . 16 N HN . 15463 1 98 . 1 1 16 16 ASN HA H 1 4.46614 0.01 . . . . . . 16 N HA . 15463 1 99 . 1 1 16 16 ASN HB2 H 1 2.86121 0.01 . . . . . . 16 N HB2 . 15463 1 100 . 1 1 16 16 ASN HB3 H 1 2.97464 0.01 . . . . . . 16 N HB3 . 15463 1 101 . 1 1 17 17 ALA H H 1 8.14996 0.01 . . . . . . 17 A HN . 15463 1 102 . 1 1 17 17 ALA HA H 1 4.20737 0.01 . . . . . . 17 A HA . 15463 1 103 . 1 1 17 17 ALA HB1 H 1 1.60003 0.01 . . . . . . 17 A QB . 15463 1 104 . 1 1 17 17 ALA HB2 H 1 1.60003 0.01 . . . . . . 17 A QB . 15463 1 105 . 1 1 17 17 ALA HB3 H 1 1.60003 0.01 . . . . . . 17 A QB . 15463 1 106 . 1 1 18 18 LEU H H 1 8.25854 0.01 . . . . . . 18 L HN . 15463 1 107 . 1 1 18 18 LEU HA H 1 4.18449 0.01 . . . . . . 18 L HA . 15463 1 108 . 1 1 18 18 LEU HB2 H 1 1.65700 0.01 . . . . . . 18 L HB2 . 15463 1 109 . 1 1 18 18 LEU HB3 H 1 1.88100 0.01 . . . . . . 18 L HB3 . 15463 1 110 . 1 1 18 18 LEU HD11 H 1 0.93800 0.01 . . . . . . 18 L QQD . 15463 1 111 . 1 1 18 18 LEU HD12 H 1 0.93800 0.01 . . . . . . 18 L QQD . 15463 1 112 . 1 1 18 18 LEU HD13 H 1 0.93800 0.01 . . . . . . 18 L QQD . 15463 1 113 . 1 1 18 18 LEU HD21 H 1 0.93800 0.01 . . . . . . 18 L QQD . 15463 1 114 . 1 1 18 18 LEU HD22 H 1 0.93800 0.01 . . . . . . 18 L QQD . 15463 1 115 . 1 1 18 18 LEU HD23 H 1 0.93800 0.01 . . . . . . 18 L QQD . 15463 1 116 . 1 1 19 19 LYS H H 1 8.24100 0.01 . . . . . . 19 K HN . 15463 1 117 . 1 1 19 19 LYS HA H 1 3.92169 0.01 . . . . . . 19 K HA . 15463 1 118 . 1 1 19 19 LYS HB2 H 1 2.00700 0.01 . . . . . . 19 K QB . 15463 1 119 . 1 1 19 19 LYS HB3 H 1 2.00700 0.01 . . . . . . 19 K QB . 15463 1 120 . 1 1 20 20 LYS H H 1 7.77096 0.01 . . . . . . 20 K HN . 15463 1 121 . 1 1 20 20 LYS HA H 1 4.03400 0.01 . . . . . . 20 K HA . 15463 1 122 . 1 1 20 20 LYS HB2 H 1 1.97600 0.01 . . . . . . 20 K QB . 15463 1 123 . 1 1 20 20 LYS HB3 H 1 1.97600 0.01 . . . . . . 20 K QB . 15463 1 124 . 1 1 20 20 LYS HG2 H 1 1.49000 0.01 . . . . . . 20 K HG2 . 15463 1 125 . 1 1 20 20 LYS HG3 H 1 1.57300 0.01 . . . . . . 20 K HG3 . 15463 1 126 . 1 1 21 21 LYS H H 1 8.14568 0.01 . . . . . . 21 K HN . 15463 1 127 . 1 1 21 21 LYS HA H 1 4.19667 0.01 . . . . . . 21 K HA . 15463 1 128 . 1 1 21 21 LYS HB2 H 1 1.98867 0.01 . . . . . . 21 K QB . 15463 1 129 . 1 1 21 21 LYS HB3 H 1 1.98867 0.01 . . . . . . 21 K QB . 15463 1 130 . 1 1 21 21 LYS HG2 H 1 1.64601 0.01 . . . . . . 21 K HG2 . 15463 1 131 . 1 1 21 21 LYS HG3 H 1 1.82992 0.01 . . . . . . 21 K HG3 . 15463 1 132 . 1 1 22 22 LEU H H 1 8.23013 0.01 . . . . . . 22 L HN . 15463 1 133 . 1 1 22 22 LEU HA H 1 4.29900 0.01 . . . . . . 22 L HA . 15463 1 134 . 1 1 22 22 LEU HB2 H 1 1.83700 0.01 . . . . . . 22 L QB . 15463 1 135 . 1 1 22 22 LEU HB3 H 1 1.83700 0.01 . . . . . . 22 L QB . 15463 1 136 . 1 1 22 22 LEU HD11 H 1 0.93500 0.01 . . . . . . 22 L QQD . 15463 1 137 . 1 1 22 22 LEU HD12 H 1 0.93500 0.01 . . . . . . 22 L QQD . 15463 1 138 . 1 1 22 22 LEU HD13 H 1 0.93500 0.01 . . . . . . 22 L QQD . 15463 1 139 . 1 1 22 22 LEU HD21 H 1 0.93500 0.01 . . . . . . 22 L QQD . 15463 1 140 . 1 1 22 22 LEU HD22 H 1 0.93500 0.01 . . . . . . 22 L QQD . 15463 1 141 . 1 1 22 22 LEU HD23 H 1 0.93500 0.01 . . . . . . 22 L QQD . 15463 1 142 . 1 1 23 23 LYS H H 1 7.77540 0.01 . . . . . . 23 K HN . 15463 1 143 . 1 1 23 23 LYS HA H 1 4.22203 0.01 . . . . . . 23 K HA . 15463 1 144 . 1 1 23 23 LYS HB2 H 1 1.99618 0.01 . . . . . . 23 K QB . 15463 1 145 . 1 1 23 23 LYS HB3 H 1 1.99618 0.01 . . . . . . 23 K QB . 15463 1 146 . 1 1 24 24 GLY H H 1 7.90243 0.01 . . . . . . 24 G HN . 15463 1 147 . 1 1 24 24 GLY HA2 H 1 3.97348 0.01 . . . . . . 24 G HA2 . 15463 1 148 . 1 1 24 24 GLY HA3 H 1 4.07392 0.01 . . . . . . 24 G HA3 . 15463 1 149 . 1 1 25 25 GLU H H 1 8.08282 0.01 . . . . . . 25 E HN . 15463 1 150 . 1 1 25 25 GLU HA H 1 4.21003 0.01 . . . . . . 25 E HA . 15463 1 151 . 1 1 25 25 GLU HB2 H 1 1.95513 0.01 . . . . . . 25 E HB2 . 15463 1 152 . 1 1 25 25 GLU HB3 H 1 2.04800 0.01 . . . . . . 25 E HB3 . 15463 1 153 . 1 1 25 25 GLU HG2 H 1 2.34500 0.01 . . . . . . 25 E HG2 . 15463 1 154 . 1 1 25 25 GLU HG3 H 1 2.43900 0.01 . . . . . . 25 E HG3 . 15463 1 155 . 1 1 26 26 LYS H H 1 7.72600 0.01 . . . . . . 26 K HN . 15463 1 156 . 1 1 26 26 LYS HA H 1 4.15100 0.01 . . . . . . 26 K HA . 15463 1 stop_ save_