################################### # 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 34846 _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 0.015 _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 1H-1H NOESY' . . . 34846 1 2 '2D 1H-1H TOCSY' . . . 34846 1 3 '2D 1H-13C HSQC' . . . 34846 1 4 '2D 1H-13C HMBC' . . . 34846 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 BMT HA H 1 5.532 0.000 . 1 . . . . Z 1 BMT HA . 34846 1 2 . 1 . 1 1 1 BMT HB H 1 3.838 0.000 . 1 . . . . Z 1 BMT HB . 34846 1 3 . 1 . 1 1 1 BMT HD11 H 1 0.758 0.000 . 1 . . . . Z 1 BMT HD11 . 34846 1 4 . 1 . 1 1 1 BMT HD12 H 1 0.758 0.000 . 1 . . . . Z 1 BMT HD12 . 34846 1 5 . 1 . 1 1 1 BMT HD13 H 1 0.758 0.000 . 1 . . . . Z 1 BMT HD13 . 34846 1 6 . 1 . 1 1 1 BMT HD22 H 1 2.456 0.000 . 2 . . . . Z 1 BMT HD22 . 34846 1 7 . 1 . 1 1 1 BMT HD23 H 1 1.685 0.000 . 2 . . . . Z 1 BMT HD23 . 34846 1 8 . 1 . 1 1 1 BMT HE H 1 5.391 0.000 . 1 . . . . Z 1 BMT HE . 34846 1 9 . 1 . 1 1 1 BMT HH1 H 1 1.666 0.000 . 1 . . . . Z 1 BMT HH1 . 34846 1 10 . 1 . 1 1 1 BMT HH2 H 1 1.666 0.000 . 1 . . . . Z 1 BMT HH2 . 34846 1 11 . 1 . 1 1 1 BMT HH3 H 1 1.666 0.000 . 1 . . . . Z 1 BMT HH3 . 34846 1 12 . 1 . 1 1 1 BMT HN1 H 1 3.565 0.000 . 1 . . . . Z 1 BMT HN1 . 34846 1 13 . 1 . 1 1 1 BMT HN2 H 1 3.565 0.000 . 1 . . . . Z 1 BMT HN2 . 34846 1 14 . 1 . 1 1 1 BMT HN3 H 1 3.565 0.000 . 1 . . . . Z 1 BMT HN3 . 34846 1 15 . 1 . 1 1 1 BMT HZ H 1 5.391 0.000 . 1 . . . . Z 1 BMT HZ . 34846 1 16 . 1 . 1 2 2 ABA H H 1 8.155 0.000 . 1 . . . . Z 2 ABA H . 34846 1 17 . 1 . 1 2 2 ABA HA H 1 5.074 0.000 . 1 . . . . Z 2 ABA HA . 34846 1 18 . 1 . 1 2 2 ABA HB2 H 1 1.748 0.000 . 2 . . . . Z 2 ABA HB2 . 34846 1 19 . 1 . 1 2 2 ABA HB3 H 1 1.745 0.000 . 2 . . . . Z 2 ABA HB3 . 34846 1 20 . 1 . 1 2 2 ABA HG3 H 1 0.909 0.000 . 1 . . . . Z 2 ABA HG3 . 34846 1 21 . 1 . 1 3 3 SAR HA2 H 1 4.756 0.000 . 2 . . . . Z 3 SAR HA2 . 34846 1 22 . 1 . 1 3 3 SAR HA3 H 1 3.223 0.000 . 2 . . . . Z 3 SAR HA3 . 34846 1 23 . 1 . 1 3 3 SAR HN1 H 1 3.444 0.000 . 1 . . . . Z 3 SAR HN1 . 34846 1 24 . 1 . 1 3 3 SAR HN2 H 1 3.444 0.000 . 1 . . . . Z 3 SAR HN2 . 34846 1 25 . 1 . 1 3 3 SAR HN3 H 1 3.444 0.000 . 1 . . . . Z 3 SAR HN3 . 34846 1 26 . 1 . 1 4 4 MLE HA H 1 5.401 0.000 . 1 . . . . Z 4 MLE HA . 34846 1 27 . 1 . 1 4 4 MLE HB2 H 1 2.047 0.000 . 2 . . . . Z 4 MLE HB2 . 34846 1 28 . 1 . 1 4 4 MLE HB3 H 1 1.671 0.000 . 2 . . . . Z 4 MLE HB3 . 34846 1 29 . 1 . 1 4 4 MLE HD11 H 1 0.903 0.000 . 2 . . . . Z 4 MLE HD11 . 34846 1 30 . 1 . 1 4 4 MLE HD12 H 1 0.903 0.000 . 2 . . . . Z 4 MLE HD12 . 34846 1 31 . 1 . 1 4 4 MLE HD13 H 1 0.903 0.000 . 2 . . . . Z 4 MLE HD13 . 34846 1 32 . 1 . 1 4 4 MLE HD21 H 1 0.989 0.000 . 2 . . . . Z 4 MLE HD21 . 34846 1 33 . 1 . 1 4 4 MLE HD22 H 1 0.989 0.000 . 2 . . . . Z 4 MLE HD22 . 34846 1 34 . 1 . 1 4 4 MLE HD23 H 1 0.989 0.000 . 2 . . . . Z 4 MLE HD23 . 34846 1 35 . 1 . 1 4 4 MLE HG H 1 1.453 0.000 . 1 . . . . Z 4 MLE HG . 34846 1 36 . 1 . 1 4 4 MLE HN1 H 1 3.147 0.000 . 1 . . . . Z 4 MLE HN1 . 34846 1 37 . 1 . 1 4 4 MLE HN2 H 1 3.147 0.000 . 1 . . . . Z 4 MLE HN2 . 34846 1 38 . 1 . 1 4 4 MLE HN3 H 1 3.147 0.000 . 1 . . . . Z 4 MLE HN3 . 34846 1 39 . 1 . 1 5 5 VAL H H 1 7.548 0.000 . 1 . . . . Z 5 VAL H . 34846 1 40 . 1 . 1 5 5 VAL HA H 1 4.692 0.000 . 1 . . . . Z 5 VAL HA . 34846 1 41 . 1 . 1 5 5 VAL HB H 1 2.485 0.000 . 1 . . . . Z 5 VAL HB . 34846 1 42 . 1 . 1 5 5 VAL HG11 H 1 1.110 0.000 . 2 . . . . Z 5 VAL HG11 . 34846 1 43 . 1 . 1 5 5 VAL HG12 H 1 1.110 0.000 . 2 . . . . Z 5 VAL HG12 . 34846 1 44 . 1 . 1 5 5 VAL HG13 H 1 1.110 0.000 . 2 . . . . Z 5 VAL HG13 . 34846 1 45 . 1 . 1 5 5 VAL HG21 H 1 0.920 0.000 . 2 . . . . Z 5 VAL HG21 . 34846 1 46 . 1 . 1 5 5 VAL HG22 H 1 0.920 0.000 . 2 . . . . Z 5 VAL HG22 . 34846 1 47 . 1 . 1 5 5 VAL HG23 H 1 0.920 0.000 . 2 . . . . Z 5 VAL HG23 . 34846 1 48 . 1 . 1 6 6 MLE HA H 1 5.028 0.000 . 1 . . . . Z 6 MLE HA . 34846 1 49 . 1 . 1 6 6 MLE HB2 H 1 1.391 0.000 . 2 . . . . Z 6 MLE HB2 . 34846 1 50 . 1 . 1 6 6 MLE HB3 H 1 2.132 0.000 . 2 . . . . Z 6 MLE HB3 . 34846 1 51 . 1 . 1 6 6 MLE HD11 H 1 0.997 0.000 . 2 . . . . Z 6 MLE HD11 . 34846 1 52 . 1 . 1 6 6 MLE HD12 H 1 0.997 0.000 . 2 . . . . Z 6 MLE HD12 . 34846 1 53 . 1 . 1 6 6 MLE HD13 H 1 0.997 0.000 . 2 . . . . Z 6 MLE HD13 . 34846 1 54 . 1 . 1 6 6 MLE HD21 H 1 0.859 0.000 . 2 . . . . Z 6 MLE HD21 . 34846 1 55 . 1 . 1 6 6 MLE HD22 H 1 0.859 0.000 . 2 . . . . Z 6 MLE HD22 . 34846 1 56 . 1 . 1 6 6 MLE HD23 H 1 0.859 0.000 . 2 . . . . Z 6 MLE HD23 . 34846 1 57 . 1 . 1 6 6 MLE HG H 1 1.849 0.000 . 1 . . . . Z 6 MLE HG . 34846 1 58 . 1 . 1 6 6 MLE HN1 H 1 3.310 0.000 . 1 . . . . Z 6 MLE HN1 . 34846 1 59 . 1 . 1 6 6 MLE HN2 H 1 3.310 0.000 . 1 . . . . Z 6 MLE HN2 . 34846 1 60 . 1 . 1 6 6 MLE HN3 H 1 3.310 0.000 . 1 . . . . Z 6 MLE HN3 . 34846 1 61 . 1 . 1 7 7 ALA H H 1 7.821 0.000 . 1 . . . . Z 7 ALA H . 34846 1 62 . 1 . 1 7 7 ALA HA H 1 4.575 0.000 . 1 . . . . Z 7 ALA HA . 34846 1 63 . 1 . 1 7 7 ALA HB1 H 1 1.393 0.000 . 1 . . . . Z 7 ALA HB1 . 34846 1 64 . 1 . 1 7 7 ALA HB2 H 1 1.393 0.000 . 1 . . . . Z 7 ALA HB2 . 34846 1 65 . 1 . 1 7 7 ALA HB3 H 1 1.393 0.000 . 1 . . . . Z 7 ALA HB3 . 34846 1 66 . 1 . 1 8 8 DAL H H 1 7.270 0.000 . 1 . . . . Z 8 DAL H . 34846 1 67 . 1 . 1 8 8 DAL HA H 1 4.871 0.000 . 1 . . . . Z 8 DAL HA . 34846 1 68 . 1 . 1 8 8 DAL HB3 H 1 1.283 0.000 . 1 . . . . Z 8 DAL HB3 . 34846 1 69 . 1 . 1 9 9 MLE HA H 1 5.740 0.000 . 1 . . . . Z 9 MLE HA . 34846 1 70 . 1 . 1 9 9 MLE HB2 H 1 2.214 0.000 . 2 . . . . Z 9 MLE HB2 . 34846 1 71 . 1 . 1 9 9 MLE HB3 H 1 1.236 0.000 . 2 . . . . Z 9 MLE HB3 . 34846 1 72 . 1 . 1 9 9 MLE HD11 H 1 1.057 0.000 . 2 . . . . Z 9 MLE HD11 . 34846 1 73 . 1 . 1 9 9 MLE HD12 H 1 1.057 0.000 . 2 . . . . Z 9 MLE HD12 . 34846 1 74 . 1 . 1 9 9 MLE HD13 H 1 1.057 0.000 . 2 . . . . Z 9 MLE HD13 . 34846 1 75 . 1 . 1 9 9 MLE HD21 H 1 0.908 0.000 . 2 . . . . Z 9 MLE HD21 . 34846 1 76 . 1 . 1 9 9 MLE HD22 H 1 0.908 0.000 . 2 . . . . Z 9 MLE HD22 . 34846 1 77 . 1 . 1 9 9 MLE HD23 H 1 0.908 0.000 . 2 . . . . Z 9 MLE HD23 . 34846 1 78 . 1 . 1 9 9 MLE HG H 1 1.348 0.000 . 1 . . . . Z 9 MLE HG . 34846 1 79 . 1 . 1 9 9 MLE HN1 H 1 3.160 0.000 . 1 . . . . Z 9 MLE HN1 . 34846 1 80 . 1 . 1 9 9 MLE HN2 H 1 3.160 0.000 . 1 . . . . Z 9 MLE HN2 . 34846 1 81 . 1 . 1 9 9 MLE HN3 H 1 3.160 0.000 . 1 . . . . Z 9 MLE HN3 . 34846 1 82 . 1 . 1 10 10 MLE HA H 1 5.132 0.000 . 1 . . . . Z 10 MLE HA . 34846 1 83 . 1 . 1 10 10 MLE HB2 H 1 2.093 0.000 . 2 . . . . Z 10 MLE HB2 . 34846 1 84 . 1 . 1 10 10 MLE HB3 H 1 1.328 0.000 . 2 . . . . Z 10 MLE HB3 . 34846 1 85 . 1 . 1 10 10 MLE HD11 H 1 1.060 0.000 . 2 . . . . Z 10 MLE HD11 . 34846 1 86 . 1 . 1 10 10 MLE HD12 H 1 1.060 0.000 . 2 . . . . Z 10 MLE HD12 . 34846 1 87 . 1 . 1 10 10 MLE HD13 H 1 1.060 0.000 . 2 . . . . Z 10 MLE HD13 . 34846 1 88 . 1 . 1 10 10 MLE HG H 1 1.517 0.000 . 1 . . . . Z 10 MLE HG . 34846 1 89 . 1 . 1 10 10 MLE HN1 H 1 2.731 0.000 . 1 . . . . Z 10 MLE HN1 . 34846 1 90 . 1 . 1 10 10 MLE HN2 H 1 2.731 0.000 . 1 . . . . Z 10 MLE HN2 . 34846 1 91 . 1 . 1 10 10 MLE HN3 H 1 2.731 0.000 . 1 . . . . Z 10 MLE HN3 . 34846 1 92 . 1 . 1 11 11 MVA HA H 1 5.140 0.000 . 1 . . . . Z 11 MVA HA . 34846 1 93 . 1 . 1 11 11 MVA HB H 1 2.188 0.000 . 1 . . . . Z 11 MVA HB . 34846 1 94 . 1 . 1 11 11 MVA HG11 H 1 1.051 0.000 . 2 . . . . Z 11 MVA HG11 . 34846 1 95 . 1 . 1 11 11 MVA HG12 H 1 1.051 0.000 . 2 . . . . Z 11 MVA HG12 . 34846 1 96 . 1 . 1 11 11 MVA HG13 H 1 1.051 0.000 . 2 . . . . Z 11 MVA HG13 . 34846 1 97 . 1 . 1 11 11 MVA HG21 H 1 0.890 0.000 . 2 . . . . Z 11 MVA HG21 . 34846 1 98 . 1 . 1 11 11 MVA HG22 H 1 0.890 0.000 . 2 . . . . Z 11 MVA HG22 . 34846 1 99 . 1 . 1 11 11 MVA HG23 H 1 0.890 0.000 . 2 . . . . Z 11 MVA HG23 . 34846 1 100 . 1 . 1 11 11 MVA HN1 H 1 2.748 0.000 . 1 . . . . Z 11 MVA HN1 . 34846 1 101 . 1 . 1 11 11 MVA HN2 H 1 2.748 0.000 . 1 . . . . Z 11 MVA HN2 . 34846 1 102 . 1 . 1 11 11 MVA HN3 H 1 2.748 0.000 . 1 . . . . Z 11 MVA HN3 . 34846 1 stop_ save_