################################### # 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 31000 _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 . _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 '1D 1H' . . . 31000 1 2 '2D 1H-1H NOESY' . . . 31000 1 3 '1D 1H' . . . 31000 1 4 '2D 1H-1H NOESY' . . . 31000 1 5 '2D 1H-1H TOCSY' . . . 31000 1 6 '2D 1H-1H ROESY' . . . 31000 1 7 '2D 1H-1H COSY' . . . 31000 1 8 '2D 1H-13C HSQC' . . . 31000 1 9 '2D 1H-13C HSQC-TOCSY' . . . 31000 1 10 '2D 1H-15N SOFAST' . . . 31000 1 11 '1H-13C HMBC' . . . 31000 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 DVA H1 H 1 8.02 0.02 . . . . . . A 1 DVA H1 . 31000 1 2 . 1 . 1 1 1 DVA C C 13 173.6 0.2 . . . . . . A 1 DVA C . 31000 1 3 . 1 . 1 1 1 DVA N N 15 116.7 0.2 . . . . . . A 1 DVA N . 31000 1 4 . 1 . 1 1 1 DVA CA C 13 55.4 0.2 . . . . . . A 1 DVA CA . 31000 1 5 . 1 . 1 1 1 DVA CB C 13 31.0 0.2 . . . . . . A 1 DVA CB . 31000 1 6 . 1 . 1 1 1 DVA CG1 C 13 19.1 0.2 . . . . . . A 1 DVA CG1 . 31000 1 7 . 1 . 1 1 1 DVA CG2 C 13 17.4 0.2 . . . . . . A 1 DVA CG2 . 31000 1 8 . 1 . 1 1 1 DVA HA H 1 4.64 0.02 . . . . . . A 1 DVA HA . 31000 1 9 . 1 . 1 1 1 DVA HB H 1 2.07 0.02 . . . . . . A 1 DVA HB . 31000 1 10 . 1 . 1 1 1 DVA HG11 H 1 0.90 0.02 . . . . . . A 1 DVA HG11 . 31000 1 11 . 1 . 1 1 1 DVA HG21 H 1 0.88 0.02 . . . . . . A 1 DVA HG21 . 31000 1 12 . 1 . 1 2 2 MLE CA C 13 53.6 0.2 . . . . . . A 2 MLE CA . 31000 1 13 . 1 . 1 2 2 MLE CB C 13 36.1 0.2 . . . . . . A 2 MLE CB . 31000 1 14 . 1 . 1 2 2 MLE CD1 C 13 23.2 0.2 . . . . . . A 2 MLE CD1 . 31000 1 15 . 1 . 1 2 2 MLE CD2 C 13 21.4 0.2 . . . . . . A 2 MLE CD2 . 31000 1 16 . 1 . 1 2 2 MLE CG C 13 24.7 0.2 . . . . . . A 2 MLE CG . 31000 1 17 . 1 . 1 2 2 MLE CN C 13 31.3 0.2 . . . . . . A 2 MLE CN . 31000 1 18 . 1 . 1 2 2 MLE HA H 1 5.13 0.02 . . . . . . A 2 MLE HA . 31000 1 19 . 1 . 1 2 2 MLE HB2 H 1 1.79 0.02 . . . . . . A 2 MLE HB2 . 31000 1 20 . 1 . 1 2 2 MLE HB3 H 1 1.49 0.02 . . . . . . A 2 MLE HB3 . 31000 1 21 . 1 . 1 2 2 MLE HD11 H 1 0.95 0.02 . . . . . . A 2 MLE HD11 . 31000 1 22 . 1 . 1 2 2 MLE HD21 H 1 0.89 0.02 . . . . . . A 2 MLE HD21 . 31000 1 23 . 1 . 1 2 2 MLE HG H 1 1.50 0.02 . . . . . . A 2 MLE HG . 31000 1 24 . 1 . 1 2 2 MLE HN1 H 1 3.09 0.02 . . . . . . A 2 MLE HN1 . 31000 1 25 . 1 . 1 3 3 DPR CA C 13 60.9 0.2 . . . . . . A 3 DPR CA . 31000 1 26 . 1 . 1 3 3 DPR CB C 13 29.5 0.2 . . . . . . A 3 DPR CB . 31000 1 27 . 1 . 1 3 3 DPR CD C 13 47.8 0.2 . . . . . . A 3 DPR CD . 31000 1 28 . 1 . 1 3 3 DPR CG C 13 24.5 0.2 . . . . . . A 3 DPR CG . 31000 1 29 . 1 . 1 3 3 DPR HA H 1 4.40 0.02 . . . . . . A 3 DPR HA . 31000 1 30 . 1 . 1 3 3 DPR HB2 H 1 2.23 0.02 . . . . . . A 3 DPR HB2 . 31000 1 31 . 1 . 1 3 3 DPR HB3 H 1 1.92 0.02 . . . . . . A 3 DPR HB3 . 31000 1 32 . 1 . 1 3 3 DPR HD2 H 1 3.71 0.02 . . . . . . A 3 DPR HD2 . 31000 1 33 . 1 . 1 3 3 DPR HD3 H 1 3.65 0.02 . . . . . . A 3 DPR HD3 . 31000 1 34 . 1 . 1 3 3 DPR HG2 H 1 1.97 0.02 . . . . . . A 3 DPR HG2 . 31000 1 35 . 1 . 1 3 3 DPR HG3 H 1 1.90 0.02 . . . . . . A 3 DPR HG3 . 31000 1 36 . 1 . 1 4 4 LEU H H 1 7.30 0.02 . . . . . . A 4 LEU H . 31000 1 37 . 1 . 1 4 4 LEU HA H 1 4.51 0.02 . . . . . . A 4 LEU HA . 31000 1 38 . 1 . 1 4 4 LEU HB2 H 1 1.36 0.02 . . . . . . A 4 LEU HB2 . 31000 1 39 . 1 . 1 4 4 LEU HB3 H 1 1.36 0.02 . . . . . . A 4 LEU HB3 . 31000 1 40 . 1 . 1 4 4 LEU HG H 1 1.46 0.02 . . . . . . A 4 LEU HG . 31000 1 41 . 1 . 1 4 4 LEU HD11 H 1 0.82 0.02 . . . . . . A 4 LEU HD11 . 31000 1 42 . 1 . 1 4 4 LEU HD12 H 1 0.82 0.02 . . . . . . A 4 LEU HD12 . 31000 1 43 . 1 . 1 4 4 LEU HD13 H 1 0.82 0.02 . . . . . . A 4 LEU HD13 . 31000 1 44 . 1 . 1 4 4 LEU HD21 H 1 0.82 0.02 . . . . . . A 4 LEU HD21 . 31000 1 45 . 1 . 1 4 4 LEU HD22 H 1 0.82 0.02 . . . . . . A 4 LEU HD22 . 31000 1 46 . 1 . 1 4 4 LEU HD23 H 1 0.82 0.02 . . . . . . A 4 LEU HD23 . 31000 1 47 . 1 . 1 4 4 LEU CA C 13 51.7 0.2 . . . . . . A 4 LEU CA . 31000 1 48 . 1 . 1 4 4 LEU CB C 13 41.3 0.2 . . . . . . A 4 LEU CB . 31000 1 49 . 1 . 1 4 4 LEU CG C 13 24.8 0.2 . . . . . . A 4 LEU CG . 31000 1 50 . 1 . 1 4 4 LEU CD1 C 13 23.1 0.2 . . . . . . A 4 LEU CD1 . 31000 1 51 . 1 . 1 4 4 LEU CD2 C 13 21.1 0.2 . . . . . . A 4 LEU CD2 . 31000 1 52 . 1 . 1 4 4 LEU N N 15 116.83 0.2 . . . . . . A 4 LEU N . 31000 1 53 . 2 . 1 1 1 DVA H1 H 1 8.76 0.02 . . . . . . B 21 DVA H1 . 31000 1 54 . 2 . 1 1 1 DVA C C 13 171.5 0.2 . . . . . . B 21 DVA C . 31000 1 55 . 2 . 1 1 1 DVA N N 15 120.7 0.2 . . . . . . B 21 DVA N . 31000 1 56 . 2 . 1 1 1 DVA CA C 13 54.5 0.2 . . . . . . B 21 DVA CA . 31000 1 57 . 2 . 1 1 1 DVA CB C 13 31.5 0.2 . . . . . . B 21 DVA CB . 31000 1 58 . 2 . 1 1 1 DVA CG1 C 13 18.7 0.2 . . . . . . B 21 DVA CG1 . 31000 1 59 . 2 . 1 1 1 DVA CG2 C 13 18.7 0.2 . . . . . . B 21 DVA CG2 . 31000 1 60 . 2 . 1 1 1 DVA HA H 1 4.89 0.02 . . . . . . B 21 DVA HA . 31000 1 61 . 2 . 1 1 1 DVA HB H 1 2.06 0.02 . . . . . . B 21 DVA HB . 31000 1 62 . 2 . 1 1 1 DVA HG11 H 1 0.85 0.02 . . . . . . B 21 DVA HG11 . 31000 1 63 . 2 . 1 1 1 DVA HG21 H 1 0.81 0.02 . . . . . . B 21 DVA HG21 . 31000 1 64 . 2 . 1 2 2 MLE CA C 13 52.6 0.2 . . . . . . B 22 MLE CA . 31000 1 65 . 2 . 1 2 2 MLE CB C 13 38.0 0.2 . . . . . . B 22 MLE CB . 31000 1 66 . 2 . 1 2 2 MLE CD1 C 13 22.8 0.2 . . . . . . B 22 MLE CD1 . 31000 1 67 . 2 . 1 2 2 MLE CD2 C 13 22.7 0.2 . . . . . . B 22 MLE CD2 . 31000 1 68 . 2 . 1 2 2 MLE CG C 13 24.5 0.2 . . . . . . B 22 MLE CG . 31000 1 69 . 2 . 1 2 2 MLE CN C 13 30.6 0.2 . . . . . . B 22 MLE CN . 31000 1 70 . 2 . 1 2 2 MLE HA H 1 5.29 0.02 . . . . . . B 22 MLE HA . 31000 1 71 . 2 . 1 2 2 MLE HB2 H 1 1.80 0.02 . . . . . . B 22 MLE HB2 . 31000 1 72 . 2 . 1 2 2 MLE HB3 H 1 1.25 0.02 . . . . . . B 22 MLE HB3 . 31000 1 73 . 2 . 1 2 2 MLE HD11 H 1 0.84 0.02 . . . . . . B 22 MLE HD11 . 31000 1 74 . 2 . 1 2 2 MLE HD21 H 1 0.84 0.02 . . . . . . B 22 MLE HD21 . 31000 1 75 . 2 . 1 2 2 MLE HG H 1 1.37 0.02 . . . . . . B 22 MLE HG . 31000 1 76 . 2 . 1 2 2 MLE HN1 H 1 2.94 0.02 . . . . . . B 22 MLE HN1 . 31000 1 77 . 2 . 1 3 3 DPR CA C 13 59.6 0.2 . . . . . . B 23 DPR CA . 31000 1 78 . 2 . 1 3 3 DPR CB C 13 33.2 0.2 . . . . . . B 23 DPR CB . 31000 1 79 . 2 . 1 3 3 DPR CD C 13 48.2 0.2 . . . . . . B 23 DPR CD . 31000 1 80 . 2 . 1 3 3 DPR CG C 13 22.2 0.2 . . . . . . B 23 DPR CG . 31000 1 81 . 2 . 1 3 3 DPR HA H 1 4.20 0.02 . . . . . . B 23 DPR HA . 31000 1 82 . 2 . 1 3 3 DPR HB2 H 1 2.31 0.02 . . . . . . B 23 DPR HB2 . 31000 1 83 . 2 . 1 3 3 DPR HB3 H 1 2.03 0.02 . . . . . . B 23 DPR HB3 . 31000 1 84 . 2 . 1 3 3 DPR HD2 H 1 3.53 0.02 . . . . . . B 23 DPR HD2 . 31000 1 85 . 2 . 1 3 3 DPR HD3 H 1 3.44 0.02 . . . . . . B 23 DPR HD3 . 31000 1 86 . 2 . 1 3 3 DPR HG2 H 1 1.86 0.02 . . . . . . B 23 DPR HG2 . 31000 1 87 . 2 . 1 3 3 DPR HG3 H 1 1.64 0.02 . . . . . . B 23 DPR HG3 . 31000 1 88 . 2 . 1 4 4 LEU H H 1 8.33 0.02 . . . . . . B 24 LEU H . 31000 1 89 . 2 . 1 4 4 LEU HA H 1 4.59 0.02 . . . . . . B 24 LEU HA . 31000 1 90 . 2 . 1 4 4 LEU HB2 H 1 1.84 0.02 . . . . . . B 24 LEU HB2 . 31000 1 91 . 2 . 1 4 4 LEU HB3 H 1 1.48 0.02 . . . . . . B 24 LEU HB3 . 31000 1 92 . 2 . 1 4 4 LEU HG H 1 1.46 0.02 . . . . . . B 24 LEU HG . 31000 1 93 . 2 . 1 4 4 LEU HD11 H 1 0.92 0.02 . . . . . . B 24 LEU HD11 . 31000 1 94 . 2 . 1 4 4 LEU HD12 H 1 0.92 0.02 . . . . . . B 24 LEU HD12 . 31000 1 95 . 2 . 1 4 4 LEU HD13 H 1 0.92 0.02 . . . . . . B 24 LEU HD13 . 31000 1 96 . 2 . 1 4 4 LEU HD21 H 1 0.87 0.02 . . . . . . B 24 LEU HD21 . 31000 1 97 . 2 . 1 4 4 LEU HD22 H 1 0.87 0.02 . . . . . . B 24 LEU HD22 . 31000 1 98 . 2 . 1 4 4 LEU HD23 H 1 0.87 0.02 . . . . . . B 24 LEU HD23 . 31000 1 99 . 2 . 1 4 4 LEU CA C 13 51.1 0.2 . . . . . . B 24 LEU CA . 31000 1 100 . 2 . 1 4 4 LEU CB C 13 41.6 0.2 . . . . . . B 24 LEU CB . 31000 1 101 . 2 . 1 4 4 LEU CG C 13 24.0 0.2 . . . . . . B 24 LEU CG . 31000 1 102 . 2 . 1 4 4 LEU CD1 C 13 23.6 0.2 . . . . . . B 24 LEU CD1 . 31000 1 103 . 2 . 1 4 4 LEU CD2 C 13 20.7 0.2 . . . . . . B 24 LEU CD2 . 31000 1 104 . 2 . 1 4 4 LEU N N 15 116.2 0.2 . . . . . . B 24 LEU N . 31000 1 stop_ save_