################################### # 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 30371 _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 0.03 _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 referencing _Assigned_chem_shift_list.Details 'error was based on certainty and reference' _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 '1D Proton' . . . 30371 1 2 '2D NOESY' . . . 30371 1 3 '2D HSQC' . . . 30371 1 4 '2D TOCSY' . . . 30371 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 1 1 GLY H H 1 8.1290 0.03 . 1 . . . . A 1 GLY H1 . 30371 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.9120 0.03 . 1 . . . . A 1 GLY HA2 . 30371 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.0310 0.03 . 1 . . . . A 1 GLY HA3 . 30371 1 4 . 1 . 1 2 2 LEU H H 1 8.4030 0.03 . 1 . . . . A 2 LEU H . 30371 1 5 . 1 . 1 2 2 LEU HA H 1 4.3510 0.03 . 1 . . . . A 2 LEU HA . 30371 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.8170 0.03 . 1 . . . . A 2 LEU HB2 . 30371 1 7 . 1 . 1 2 2 LEU HD11 H 1 0.9670 0.03 . 1 . . . . A 2 LEU HD11 . 30371 1 8 . 1 . 1 2 2 LEU HD12 H 1 0.9670 0.03 . 1 . . . . A 2 LEU HD12 . 30371 1 9 . 1 . 1 2 2 LEU HD13 H 1 0.9670 0.03 . 1 . . . . A 2 LEU HD13 . 30371 1 10 . 1 . 1 2 2 LEU HD21 H 1 1.0230 0.03 . 1 . . . . A 2 LEU HD21 . 30371 1 11 . 1 . 1 2 2 LEU HD22 H 1 1.0230 0.03 . 1 . . . . A 2 LEU HD22 . 30371 1 12 . 1 . 1 2 2 LEU HD23 H 1 1.0230 0.03 . 1 . . . . A 2 LEU HD23 . 30371 1 13 . 1 . 1 3 3 THR H H 1 8.0580 0.03 . 1 . . . . A 3 THR H . 30371 1 14 . 1 . 1 3 3 THR HA H 1 3.9240 0.03 . 1 . . . . A 3 THR HA . 30371 1 15 . 1 . 1 3 3 THR HB H 1 4.2370 0.03 . 1 . . . . A 3 THR HB . 30371 1 16 . 1 . 1 3 3 THR HG21 H 1 1.3130 0.03 . 1 . . . . A 3 THR HG21 . 30371 1 17 . 1 . 1 3 3 THR HG22 H 1 1.3130 0.03 . 1 . . . . A 3 THR HG22 . 30371 1 18 . 1 . 1 3 3 THR HG23 H 1 1.3130 0.03 . 1 . . . . A 3 THR HG23 . 30371 1 19 . 1 . 1 4 4 TRP H H 1 7.9030 0.03 . 1 . . . . A 4 TRP H . 30371 1 20 . 1 . 1 4 4 TRP HA H 1 4.3620 0.03 . 1 . . . . A 4 TRP HA . 30371 1 21 . 1 . 1 4 4 TRP HB2 H 1 3.4440 0.03 . 1 . . . . A 4 TRP HB2 . 30371 1 22 . 1 . 1 4 4 TRP HB3 H 1 3.3090 0.03 . 1 . . . . A 4 TRP HB3 . 30371 1 23 . 1 . 1 4 4 TRP HD1 H 1 7.2680 0.03 . 1 . . . . A 4 TRP HD1 . 30371 1 24 . 1 . 1 4 4 TRP HE1 H 1 9.9040 0.03 . 1 . . . . A 4 TRP HE1 . 30371 1 25 . 1 . 1 4 4 TRP HE3 H 1 7.4590 0.03 . 1 . . . . A 4 TRP HE3 . 30371 1 26 . 1 . 1 4 4 TRP HZ2 H 1 7.4510 0.03 . 1 . . . . A 4 TRP HZ2 . 30371 1 27 . 1 . 1 4 4 TRP HZ3 H 1 6.8080 0.03 . 1 . . . . A 4 TRP HZ3 . 30371 1 28 . 1 . 1 4 4 TRP HH2 H 1 7.0440 0.03 . 1 . . . . A 4 TRP HH2 . 30371 1 29 . 1 . 1 5 5 PHE H H 1 8.0380 0.03 . 1 . . . . A 5 PHE H . 30371 1 30 . 1 . 1 5 5 PHE HA H 1 3.8920 0.03 . 1 . . . . A 5 PHE HA . 30371 1 31 . 1 . 1 5 5 PHE HB2 H 1 3.2870 0.03 . 1 . . . . A 5 PHE HB2 . 30371 1 32 . 1 . 1 5 5 PHE HB3 H 1 3.2270 0.03 . 1 . . . . A 5 PHE HB3 . 30371 1 33 . 1 . 1 5 5 PHE HD1 H 1 7.2860 0.03 . 1 . . . . A 5 PHE HD1 . 30371 1 34 . 1 . 1 5 5 PHE HD2 H 1 7.2870 0.03 . 1 . . . . A 5 PHE HD2 . 30371 1 35 . 1 . 1 5 5 PHE HE1 H 1 7.1230 0.03 . 1 . . . . A 5 PHE HE1 . 30371 1 36 . 1 . 1 6 6 ILE H H 1 8.3740 0.03 . 1 . . . . A 6 ILE H . 30371 1 37 . 1 . 1 6 6 ILE HA H 1 3.6240 0.03 . 1 . . . . A 6 ILE HA . 30371 1 38 . 1 . 1 6 6 ILE HB H 1 1.9350 0.03 . 1 . . . . A 6 ILE HB . 30371 1 39 . 1 . 1 6 6 ILE HG12 H 1 1.2480 0.03 . 1 . . . . A 6 ILE HG12 . 30371 1 40 . 1 . 1 6 6 ILE HG13 H 1 1.7970 0.03 . 1 . . . . A 6 ILE HG13 . 30371 1 41 . 1 . 1 6 6 ILE HG21 H 1 0.9670 0.03 . 1 . . . . A 6 ILE HG21 . 30371 1 42 . 1 . 1 6 6 ILE HG22 H 1 0.9670 0.03 . 1 . . . . A 6 ILE HG22 . 30371 1 43 . 1 . 1 6 6 ILE HG23 H 1 0.9670 0.03 . 1 . . . . A 6 ILE HG23 . 30371 1 44 . 1 . 1 6 6 ILE HD11 H 1 0.8940 0.03 . 1 . . . . A 6 ILE HD11 . 30371 1 45 . 1 . 1 6 6 ILE HD12 H 1 0.8940 0.03 . 1 . . . . A 6 ILE HD12 . 30371 1 46 . 1 . 1 6 6 ILE HD13 H 1 0.8940 0.03 . 1 . . . . A 6 ILE HD13 . 30371 1 47 . 1 . 1 7 7 ASN H H 1 7.9760 0.03 . 1 . . . . A 7 ASN H . 30371 1 48 . 1 . 1 7 7 ASN HA H 1 4.3690 0.03 . 1 . . . . A 7 ASN HA . 30371 1 49 . 1 . 1 7 7 ASN HB2 H 1 2.8150 0.03 . 1 . . . . A 7 ASN HB2 . 30371 1 50 . 1 . 1 7 7 ASN HB3 H 1 2.6370 0.03 . 1 . . . . A 7 ASN HB3 . 30371 1 51 . 1 . 1 8 8 LYS H H 1 7.6340 0.03 . 1 . . . . A 8 LYS H . 30371 1 52 . 1 . 1 8 8 LYS HA H 1 3.8250 0.03 . 1 . . . . A 8 LYS HA . 30371 1 53 . 1 . 1 8 8 LYS HB2 H 1 1.3090 0.03 . 1 . . . . A 8 LYS HB2 . 30371 1 54 . 1 . 1 8 8 LYS HG2 H 1 0.6030 0.03 . 1 . . . . A 8 LYS HG2 . 30371 1 55 . 1 . 1 8 8 LYS HD2 H 1 0.8270 0.03 . 1 . . . . A 8 LYS HD2 . 30371 1 56 . 1 . 1 8 8 LYS HE2 H 1 2.4600 0.03 . 1 . . . . A 8 LYS HE2 . 30371 1 57 . 1 . 1 8 8 LYS HE3 H 1 2.6740 0.03 . 1 . . . . A 8 LYS HE3 . 30371 1 58 . 1 . 1 9 9 PHE H H 1 8.1910 0.03 . 1 . . . . A 9 PHE H . 30371 1 59 . 1 . 1 9 9 PHE HA H 1 4.0420 0.03 . 1 . . . . A 9 PHE HA . 30371 1 60 . 1 . 1 9 9 PHE HB2 H 1 2.7980 0.03 . 1 . . . . A 9 PHE HB2 . 30371 1 61 . 1 . 1 9 9 PHE HB3 H 1 3.1370 0.03 . 1 . . . . A 9 PHE HB3 . 30371 1 62 . 1 . 1 9 9 PHE HD1 H 1 7.1070 0.03 . 1 . . . . A 9 PHE HD1 . 30371 1 63 . 1 . 1 9 9 PHE HE1 H 1 7.0390 0.03 . 1 . . . . A 9 PHE HE1 . 30371 1 64 . 1 . 1 10 10 ARG H H 1 8.0280 0.03 . 1 . . . . A 10 ARG H . 30371 1 65 . 1 . 1 10 10 ARG HA H 1 3.8800 0.03 . 1 . . . . A 10 ARG HA . 30371 1 66 . 1 . 1 10 10 ARG HB2 H 1 1.9110 0.03 . 1 . . . . A 10 ARG HB2 . 30371 1 67 . 1 . 1 10 10 ARG HG2 H 1 1.6890 0.03 . 1 . . . . A 10 ARG HG2 . 30371 1 68 . 1 . 1 10 10 ARG HD2 H 1 3.1890 0.03 . 1 . . . . A 10 ARG HD2 . 30371 1 69 . 1 . 1 10 10 ARG HE H 1 7.0300 0.03 . 1 . . . . A 10 ARG HE . 30371 1 70 . 1 . 1 10 10 ARG HH12 H 1 7.4520 0.03 . 1 . . . . A 10 ARG HH12 . 30371 1 71 . 1 . 1 10 10 ARG HH21 H 1 6.8100 0.03 . 1 . . . . A 10 ARG HH21 . 30371 1 72 . 1 . 1 11 11 ILE H H 1 7.5590 0.03 . 1 . . . . A 11 ILE H . 30371 1 73 . 1 . 1 11 11 ILE HA H 1 3.8450 0.03 . 1 . . . . A 11 ILE HA . 30371 1 74 . 1 . 1 11 11 ILE HB H 1 1.9350 0.03 . 1 . . . . A 11 ILE HB . 30371 1 75 . 1 . 1 11 11 ILE HG12 H 1 1.1790 0.03 . 1 . . . . A 11 ILE HG12 . 30371 1 76 . 1 . 1 11 11 ILE HG21 H 1 0.8740 0.03 . 1 . . . . A 11 ILE HG21 . 30371 1 77 . 1 . 1 11 11 ILE HG22 H 1 0.8740 0.03 . 1 . . . . A 11 ILE HG22 . 30371 1 78 . 1 . 1 11 11 ILE HG23 H 1 0.8740 0.03 . 1 . . . . A 11 ILE HG23 . 30371 1 79 . 1 . 1 11 11 ILE HD11 H 1 0.7970 0.03 . 1 . . . . A 11 ILE HD11 . 30371 1 80 . 1 . 1 11 11 ILE HD12 H 1 0.7970 0.03 . 1 . . . . A 11 ILE HD12 . 30371 1 81 . 1 . 1 11 11 ILE HD13 H 1 0.7970 0.03 . 1 . . . . A 11 ILE HD13 . 30371 1 82 . 1 . 1 12 12 VAL H H 1 7.7000 0.03 . 1 . . . . A 12 VAL H . 30371 1 83 . 1 . 1 12 12 VAL HA H 1 3.8450 0.03 . 1 . . . . A 12 VAL HA . 30371 1 84 . 1 . 1 12 12 VAL HB H 1 2.0420 0.03 . 1 . . . . A 12 VAL HB . 30371 1 85 . 1 . 1 12 12 VAL HG11 H 1 0.8980 0.03 . 1 . . . . A 12 VAL HG11 . 30371 1 86 . 1 . 1 12 12 VAL HG12 H 1 0.8980 0.03 . 1 . . . . A 12 VAL HG12 . 30371 1 87 . 1 . 1 12 12 VAL HG13 H 1 0.8980 0.03 . 1 . . . . A 12 VAL HG13 . 30371 1 88 . 1 . 1 12 12 VAL HG21 H 1 0.9700 0.03 . 1 . . . . A 12 VAL HG21 . 30371 1 89 . 1 . 1 12 12 VAL HG22 H 1 0.9700 0.03 . 1 . . . . A 12 VAL HG22 . 30371 1 90 . 1 . 1 12 12 VAL HG23 H 1 0.9700 0.03 . 1 . . . . A 12 VAL HG23 . 30371 1 91 . 1 . 1 13 13 LYS H H 1 7.8340 0.03 . 1 . . . . A 13 LYS H . 30371 1 92 . 1 . 1 13 13 LYS HA H 1 4.0780 0.03 . 1 . . . . A 13 LYS HA . 30371 1 93 . 1 . 1 13 13 LYS HB2 H 1 1.9530 0.03 . 1 . . . . A 13 LYS HB2 . 30371 1 94 . 1 . 1 13 13 LYS HG2 H 1 1.4240 0.03 . 1 . . . . A 13 LYS HG2 . 30371 1 95 . 1 . 1 13 13 LYS HG3 H 1 1.3450 0.03 . 1 . . . . A 13 LYS HG3 . 30371 1 96 . 1 . 1 13 13 LYS HD2 H 1 1.5820 0.03 . 1 . . . . A 13 LYS HD2 . 30371 1 97 . 1 . 1 13 13 LYS HE2 H 1 2.9490 0.03 . 1 . . . . A 13 LYS HE2 . 30371 1 stop_ save_