################################### # 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 34850 _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 '2D 1H-1H NOESY' . . . 34850 1 2 '2D 1H-1H TOCSY' . . . 34850 1 3 '2D 1H-13C HSQC' . . . 34850 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 TRP HA H 1 5.229 0.000 . 1 . . . . Z 1 TRP HA . 34850 1 2 . 1 . 1 1 1 TRP HB2 H 1 3.255 0.000 . 2 . . . . Z 1 TRP HB2 . 34850 1 3 . 1 . 1 1 1 TRP HB3 H 1 3.114 0.000 . 2 . . . . Z 1 TRP HB3 . 34850 1 4 . 1 . 1 1 1 TRP HD1 H 1 7.141 0.000 . 1 . . . . Z 1 TRP HD1 . 34850 1 5 . 1 . 1 1 1 TRP HE1 H 1 10.328 0.000 . 1 . . . . Z 1 TRP HE1 . 34850 1 6 . 1 . 1 1 1 TRP HE3 H 1 7.662 0.000 . 1 . . . . Z 1 TRP HE3 . 34850 1 7 . 1 . 1 1 1 TRP HZ2 H 1 7.351 0.000 . 1 . . . . Z 1 TRP HZ2 . 34850 1 8 . 1 . 1 1 1 TRP HZ3 H 1 7.052 0.000 . 1 . . . . Z 1 TRP HZ3 . 34850 1 9 . 1 . 1 1 1 TRP HH2 H 1 7.119 0.000 . 1 . . . . Z 1 TRP HH2 . 34850 1 10 . 1 . 1 2 2 MVA HA H 1 4.096 0.000 . 1 . . . . Z 2 MVA HA . 34850 1 11 . 1 . 1 2 2 MVA HB H 1 2.125 0.000 . 1 . . . . Z 2 MVA HB . 34850 1 12 . 1 . 1 2 2 MVA HG11 H 1 0.714 0.000 . 2 . . . . Z 2 MVA HG11 . 34850 1 13 . 1 . 1 2 2 MVA HG12 H 1 0.714 0.000 . 2 . . . . Z 2 MVA HG12 . 34850 1 14 . 1 . 1 2 2 MVA HG13 H 1 0.714 0.000 . 2 . . . . Z 2 MVA HG13 . 34850 1 15 . 1 . 1 2 2 MVA HG21 H 1 0.387 0.000 . 2 . . . . Z 2 MVA HG21 . 34850 1 16 . 1 . 1 2 2 MVA HG22 H 1 0.387 0.000 . 2 . . . . Z 2 MVA HG22 . 34850 1 17 . 1 . 1 2 2 MVA HG23 H 1 0.387 0.000 . 2 . . . . Z 2 MVA HG23 . 34850 1 18 . 1 . 1 2 2 MVA HN1 H 1 2.837 0.000 . 1 . . . . Z 2 MVA HN1 . 34850 1 19 . 1 . 1 2 2 MVA HN2 H 1 2.837 0.000 . 1 . . . . Z 2 MVA HN2 . 34850 1 20 . 1 . 1 2 2 MVA HN3 H 1 2.837 0.000 . 1 . . . . Z 2 MVA HN3 . 34850 1 21 . 1 . 1 3 3 ILE HA H 1 4.653 0.000 . 1 . . . . Z 3 ILE HA . 34850 1 22 . 1 . 1 3 3 ILE HB H 1 2.066 0.000 . 1 . . . . Z 3 ILE HB . 34850 1 23 . 1 . 1 3 3 ILE HG12 H 1 1.481 0.000 . 2 . . . . Z 3 ILE HG12 . 34850 1 24 . 1 . 1 3 3 ILE HG21 H 1 0.863 0.000 . 1 . . . . Z 3 ILE HG21 . 34850 1 25 . 1 . 1 3 3 ILE HG22 H 1 0.863 0.000 . 1 . . . . Z 3 ILE HG22 . 34850 1 26 . 1 . 1 3 3 ILE HG23 H 1 0.863 0.000 . 1 . . . . Z 3 ILE HG23 . 34850 1 27 . 1 . 1 3 3 ILE HD11 H 1 0.816 0.000 . 1 . . . . Z 3 ILE HD11 . 34850 1 28 . 1 . 1 3 3 ILE HD12 H 1 0.816 0.000 . 1 . . . . Z 3 ILE HD12 . 34850 1 29 . 1 . 1 3 3 ILE HD13 H 1 0.816 0.000 . 1 . . . . Z 3 ILE HD13 . 34850 1 30 . 1 . 1 4 4 MVA HA H 1 5.178 0.000 . 1 . . . . Z 4 MVA HA . 34850 1 31 . 1 . 1 4 4 MVA HB H 1 2.305 0.000 . 1 . . . . Z 4 MVA HB . 34850 1 32 . 1 . 1 4 4 MVA HG11 H 1 0.755 0.000 . 2 . . . . Z 4 MVA HG11 . 34850 1 33 . 1 . 1 4 4 MVA HG12 H 1 0.755 0.000 . 2 . . . . Z 4 MVA HG12 . 34850 1 34 . 1 . 1 4 4 MVA HG13 H 1 0.755 0.000 . 2 . . . . Z 4 MVA HG13 . 34850 1 35 . 1 . 1 4 4 MVA HG21 H 1 0.904 0.000 . 2 . . . . Z 4 MVA HG21 . 34850 1 36 . 1 . 1 4 4 MVA HG22 H 1 0.904 0.000 . 2 . . . . Z 4 MVA HG22 . 34850 1 37 . 1 . 1 4 4 MVA HG23 H 1 0.904 0.000 . 2 . . . . Z 4 MVA HG23 . 34850 1 38 . 1 . 1 4 4 MVA HN1 H 1 3.098 0.000 . 1 . . . . Z 4 MVA HN1 . 34850 1 39 . 1 . 1 4 4 MVA HN2 H 1 3.098 0.000 . 1 . . . . Z 4 MVA HN2 . 34850 1 40 . 1 . 1 4 4 MVA HN3 H 1 3.098 0.000 . 1 . . . . Z 4 MVA HN3 . 34850 1 41 . 1 . 1 5 5 MVA HA H 1 5.166 0.000 . 1 . . . . Z 5 MVA HA . 34850 1 42 . 1 . 1 5 5 MVA HB H 1 2.225 0.000 . 1 . . . . Z 5 MVA HB . 34850 1 43 . 1 . 1 5 5 MVA HN1 H 1 2.896 0.000 . 1 . . . . Z 5 MVA HN1 . 34850 1 44 . 1 . 1 5 5 MVA HN2 H 1 2.896 0.000 . 1 . . . . Z 5 MVA HN2 . 34850 1 45 . 1 . 1 5 5 MVA HN3 H 1 2.896 0.000 . 1 . . . . Z 5 MVA HN3 . 34850 1 46 . 1 . 1 6 6 SAR HA2 H 1 4.827 0.000 . 2 . . . . Z 6 SAR HA2 . 34850 1 47 . 1 . 1 6 6 SAR HA3 H 1 3.692 0.000 . 2 . . . . Z 6 SAR HA3 . 34850 1 48 . 1 . 1 6 6 SAR HN1 H 1 3.055 0.000 . 1 . . . . Z 6 SAR HN1 . 34850 1 49 . 1 . 1 6 6 SAR HN2 H 1 3.055 0.000 . 1 . . . . Z 6 SAR HN2 . 34850 1 50 . 1 . 1 6 6 SAR HN3 H 1 3.055 0.000 . 1 . . . . Z 6 SAR HN3 . 34850 1 51 . 1 . 1 7 7 MVA HA H 1 5.067 0.000 . 1 . . . . Z 7 MVA HA . 34850 1 52 . 1 . 1 7 7 MVA HB H 1 2.324 0.000 . 1 . . . . Z 7 MVA HB . 34850 1 53 . 1 . 1 7 7 MVA HG11 H 1 0.808 0.000 . 2 . . . . Z 7 MVA HG11 . 34850 1 54 . 1 . 1 7 7 MVA HG12 H 1 0.808 0.000 . 2 . . . . Z 7 MVA HG12 . 34850 1 55 . 1 . 1 7 7 MVA HG13 H 1 0.808 0.000 . 2 . . . . Z 7 MVA HG13 . 34850 1 56 . 1 . 1 7 7 MVA HG21 H 1 0.910 0.000 . 2 . . . . Z 7 MVA HG21 . 34850 1 57 . 1 . 1 7 7 MVA HG22 H 1 0.910 0.000 . 2 . . . . Z 7 MVA HG22 . 34850 1 58 . 1 . 1 7 7 MVA HG23 H 1 0.910 0.000 . 2 . . . . Z 7 MVA HG23 . 34850 1 59 . 1 . 1 7 7 MVA HN1 H 1 2.899 0.000 . 1 . . . . Z 7 MVA HN1 . 34850 1 60 . 1 . 1 7 7 MVA HN2 H 1 2.899 0.000 . 1 . . . . Z 7 MVA HN2 . 34850 1 61 . 1 . 1 7 7 MVA HN3 H 1 2.899 0.000 . 1 . . . . Z 7 MVA HN3 . 34850 1 62 . 1 . 1 8 8 IML HA H 1 5.104 0.000 . 1 . . . . Z 8 IML HA . 34850 1 63 . 1 . 1 8 8 IML HB H 1 2.127 0.000 . 1 . . . . Z 8 IML HB . 34850 1 64 . 1 . 1 8 8 IML HD12 H 1 0.866 0.000 . 1 . . . . Z 8 IML HD12 . 34850 1 65 . 1 . 1 8 8 IML HG12 H 1 1.285 0.000 . 2 . . . . Z 8 IML HG12 . 34850 1 66 . 1 . 1 8 8 IML HG22 H 1 0.917 0.000 . 1 . . . . Z 8 IML HG22 . 34850 1 67 . 1 . 1 8 8 IML HN1 H 1 2.778 0.000 . 1 . . . . Z 8 IML HN1 . 34850 1 68 . 1 . 1 8 8 IML HN2 H 1 2.778 0.000 . 1 . . . . Z 8 IML HN2 . 34850 1 69 . 1 . 1 8 8 IML HN3 H 1 2.778 0.000 . 1 . . . . Z 8 IML HN3 . 34850 1 70 . 1 . 1 9 9 SAR HA2 H 1 3.515 0.000 . 2 . . . . Z 9 SAR HA2 . 34850 1 71 . 1 . 1 9 9 SAR HA3 H 1 4.645 0.000 . 2 . . . . Z 9 SAR HA3 . 34850 1 72 . 1 . 1 9 9 SAR HN1 H 1 3.001 0.000 . 1 . . . . Z 9 SAR HN1 . 34850 1 73 . 1 . 1 9 9 SAR HN2 H 1 3.001 0.000 . 1 . . . . Z 9 SAR HN2 . 34850 1 74 . 1 . 1 9 9 SAR HN3 H 1 3.001 0.000 . 1 . . . . Z 9 SAR HN3 . 34850 1 75 . 1 . 1 10 10 VAL HA H 1 4.639 0.000 . 1 . . . . Z 10 VAL HA . 34850 1 76 . 1 . 1 10 10 VAL HB H 1 1.983 0.000 . 1 . . . . Z 10 VAL HB . 34850 1 77 . 1 . 1 10 10 VAL HG11 H 1 0.980 0.000 . 2 . . . . Z 10 VAL HG11 . 34850 1 78 . 1 . 1 10 10 VAL HG12 H 1 0.980 0.000 . 2 . . . . Z 10 VAL HG12 . 34850 1 79 . 1 . 1 10 10 VAL HG13 H 1 0.980 0.000 . 2 . . . . Z 10 VAL HG13 . 34850 1 80 . 1 . 1 10 10 VAL HG21 H 1 0.907 0.000 . 2 . . . . Z 10 VAL HG21 . 34850 1 81 . 1 . 1 10 10 VAL HG22 H 1 0.907 0.000 . 2 . . . . Z 10 VAL HG22 . 34850 1 82 . 1 . 1 10 10 VAL HG23 H 1 0.907 0.000 . 2 . . . . Z 10 VAL HG23 . 34850 1 83 . 1 . 1 11 11 IML HA H 1 5.168 0.000 . 1 . . . . Z 11 IML HA . 34850 1 84 . 1 . 1 11 11 IML HB H 1 2.073 0.000 . 1 . . . . Z 11 IML HB . 34850 1 85 . 1 . 1 11 11 IML HG12 H 1 2.073 0.000 . 2 . . . . Z 11 IML HG12 . 34850 1 86 . 1 . 1 11 11 IML HN1 H 1 3.107 0.000 . 1 . . . . Z 11 IML HN1 . 34850 1 87 . 1 . 1 11 11 IML HN2 H 1 3.107 0.000 . 1 . . . . Z 11 IML HN2 . 34850 1 88 . 1 . 1 11 11 IML HN3 H 1 3.107 0.000 . 1 . . . . Z 11 IML HN3 . 34850 1 89 . 1 . 1 12 12 SAR HA2 H 1 3.528 0.000 . 2 . . . . Z 12 SAR HA2 . 34850 1 90 . 1 . 1 12 12 SAR HA3 H 1 4.452 0.000 . 2 . . . . Z 12 SAR HA3 . 34850 1 91 . 1 . 1 12 12 SAR HN1 H 1 2.846 0.000 . 1 . . . . Z 12 SAR HN1 . 34850 1 92 . 1 . 1 12 12 SAR HN2 H 1 2.846 0.000 . 1 . . . . Z 12 SAR HN2 . 34850 1 93 . 1 . 1 12 12 SAR HN3 H 1 2.846 0.000 . 1 . . . . Z 12 SAR HN3 . 34850 1 stop_ save_