################################### # 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 27410 _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 . _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-13C HMQC methyl' . . . 27410 1 3 '2D 1H-13C-HMQC methyl' . . . 27410 1 5 '3D HMCM[CG]CBCA' . . . 27410 1 6 '3D HMCM(CGCBCA)CO' . . . 27410 1 7 '4D methyl 1H-13C-13C-1H NOESY/3D F2F3F4 cube' . . . 27410 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 1 $VNMRJ . . 27410 1 2 $NMRPipe . . 27410 1 3 $NMRViewJ . . 27410 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.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 15 15 ILE HD11 H 1 0.988 0.05 . 1 . . . . . 15 ILE MD . 27410 1 2 . 1 1 15 15 ILE HD12 H 1 0.988 0.05 . 1 . . . . . 15 ILE MD . 27410 1 3 . 1 1 15 15 ILE HD13 H 1 0.988 0.05 . 1 . . . . . 15 ILE MD . 27410 1 4 . 1 1 15 15 ILE CD1 C 13 14.839 0.2 . 1 . . . . . 15 ILE CD1 . 27410 1 5 . 1 1 18 18 MET HE1 H 1 1.669 0.05 . 1 . . . . . 18 MET ME . 27410 1 6 . 1 1 18 18 MET HE2 H 1 1.669 0.05 . 1 . . . . . 18 MET ME . 27410 1 7 . 1 1 18 18 MET HE3 H 1 1.669 0.05 . 1 . . . . . 18 MET ME . 27410 1 8 . 1 1 18 18 MET CE C 13 16.335 0.2 . 1 . . . . . 18 MET CE . 27410 1 9 . 1 1 33 33 ILE HD11 H 1 0.696 0.05 . 1 . . . . . 33 ILE MD . 27410 1 10 . 1 1 33 33 ILE HD12 H 1 0.696 0.05 . 1 . . . . . 33 ILE MD . 27410 1 11 . 1 1 33 33 ILE HD13 H 1 0.696 0.05 . 1 . . . . . 33 ILE MD . 27410 1 12 . 1 1 33 33 ILE CD1 C 13 12.989 0.2 . 1 . . . . . 33 ILE CD1 . 27410 1 13 . 1 1 46 46 ILE HD11 H 1 0.589 0.05 . 1 . . . . . 46 ILE MD . 27410 1 14 . 1 1 46 46 ILE HD12 H 1 0.589 0.05 . 1 . . . . . 46 ILE MD . 27410 1 15 . 1 1 46 46 ILE HD13 H 1 0.589 0.05 . 1 . . . . . 46 ILE MD . 27410 1 16 . 1 1 46 46 ILE CD1 C 13 13.586 0.2 . 1 . . . . . 46 ILE CD1 . 27410 1 17 . 1 1 53 53 ILE HD11 H 1 0.694 0.05 . 1 . . . . . 53 ILE MD . 27410 1 18 . 1 1 53 53 ILE HD12 H 1 0.694 0.05 . 1 . . . . . 53 ILE MD . 27410 1 19 . 1 1 53 53 ILE HD13 H 1 0.694 0.05 . 1 . . . . . 53 ILE MD . 27410 1 20 . 1 1 53 53 ILE CD1 C 13 13.315 0.2 . 1 . . . . . 53 ILE CD1 . 27410 1 21 . 1 1 69 69 ILE HD11 H 1 0.772 0.05 . 1 . . . . . 69 ILE MD . 27410 1 22 . 1 1 69 69 ILE HD12 H 1 0.772 0.05 . 1 . . . . . 69 ILE MD . 27410 1 23 . 1 1 69 69 ILE HD13 H 1 0.772 0.05 . 1 . . . . . 69 ILE MD . 27410 1 24 . 1 1 69 69 ILE CD1 C 13 13.947 0.2 . 1 . . . . . 69 ILE CD1 . 27410 1 25 . 1 1 73 73 ILE HD11 H 1 0.676 0.05 . 1 . . . . . 73 ILE MD . 27410 1 26 . 1 1 73 73 ILE HD12 H 1 0.676 0.05 . 1 . . . . . 73 ILE MD . 27410 1 27 . 1 1 73 73 ILE HD13 H 1 0.676 0.05 . 1 . . . . . 73 ILE MD . 27410 1 28 . 1 1 73 73 ILE CD1 C 13 15.004 0.2 . 1 . . . . . 73 ILE CD1 . 27410 1 29 . 1 1 88 88 ILE HD11 H 1 0.049 0.05 . 1 . . . . . 88 ILE MD . 27410 1 30 . 1 1 88 88 ILE HD12 H 1 0.049 0.05 . 1 . . . . . 88 ILE MD . 27410 1 31 . 1 1 88 88 ILE HD13 H 1 0.049 0.05 . 1 . . . . . 88 ILE MD . 27410 1 32 . 1 1 88 88 ILE CD1 C 13 13.973 0.2 . 1 . . . . . 88 ILE CD1 . 27410 1 33 . 1 1 97 97 ILE HD11 H 1 0.859 0.05 . 1 . . . . . 97 ILE MD . 27410 1 34 . 1 1 97 97 ILE HD12 H 1 0.859 0.05 . 1 . . . . . 97 ILE MD . 27410 1 35 . 1 1 97 97 ILE HD13 H 1 0.859 0.05 . 1 . . . . . 97 ILE MD . 27410 1 36 . 1 1 97 97 ILE CD1 C 13 13.916 0.2 . 1 . . . . . 97 ILE CD1 . 27410 1 37 . 1 1 106 106 ILE HD11 H 1 0.637 0.05 . 1 . . . . . 106 ILE MD . 27410 1 38 . 1 1 106 106 ILE HD12 H 1 0.637 0.05 . 1 . . . . . 106 ILE MD . 27410 1 39 . 1 1 106 106 ILE HD13 H 1 0.637 0.05 . 1 . . . . . 106 ILE MD . 27410 1 40 . 1 1 106 106 ILE CD1 C 13 11.853 0.2 . 1 . . . . . 106 ILE CD1 . 27410 1 41 . 1 1 119 119 ILE HD11 H 1 0.714 0.05 . 1 . . . . . 119 ILE MD . 27410 1 42 . 1 1 119 119 ILE HD12 H 1 0.714 0.05 . 1 . . . . . 119 ILE MD . 27410 1 43 . 1 1 119 119 ILE HD13 H 1 0.714 0.05 . 1 . . . . . 119 ILE MD . 27410 1 44 . 1 1 119 119 ILE CD1 C 13 14.054 0.2 . 1 . . . . . 119 ILE CD1 . 27410 1 45 . 1 1 138 138 ILE HD11 H 1 0.537 0.05 . 1 . . . . . 138 ILE MD . 27410 1 46 . 1 1 138 138 ILE HD12 H 1 0.537 0.05 . 1 . . . . . 138 ILE MD . 27410 1 47 . 1 1 138 138 ILE HD13 H 1 0.537 0.05 . 1 . . . . . 138 ILE MD . 27410 1 48 . 1 1 138 138 ILE CD1 C 13 10.184 0.2 . 1 . . . . . 138 ILE CD1 . 27410 1 49 . 1 1 150 150 ILE HD11 H 1 0.596 0.05 . 1 . . . . . 150 ILE MD . 27410 1 50 . 1 1 150 150 ILE HD12 H 1 0.596 0.05 . 1 . . . . . 150 ILE MD . 27410 1 51 . 1 1 150 150 ILE HD13 H 1 0.596 0.05 . 1 . . . . . 150 ILE MD . 27410 1 52 . 1 1 150 150 ILE CD1 C 13 13.050 0.2 . 1 . . . . . 150 ILE CD1 . 27410 1 53 . 1 1 155 155 MET HE1 H 1 2.017 0.05 . 1 . . . . . 155 MET ME . 27410 1 54 . 1 1 155 155 MET HE2 H 1 2.017 0.05 . 1 . . . . . 155 MET ME . 27410 1 55 . 1 1 155 155 MET HE3 H 1 2.017 0.05 . 1 . . . . . 155 MET ME . 27410 1 56 . 1 1 155 155 MET CE C 13 17.707 0.2 . 1 . . . . . 155 MET CE . 27410 1 57 . 1 1 158 158 MET HE1 H 1 2.042 0.05 . 1 . . . . . 158 MET ME . 27410 1 58 . 1 1 158 158 MET HE2 H 1 2.042 0.05 . 1 . . . . . 158 MET ME . 27410 1 59 . 1 1 158 158 MET HE3 H 1 2.042 0.05 . 1 . . . . . 158 MET ME . 27410 1 60 . 1 1 158 158 MET CE C 13 17.485 0.2 . 1 . . . . . 158 MET CE . 27410 1 61 . 1 1 161 161 ILE HD11 H 1 0.651 0.05 . 1 . . . . . 161 ILE MD . 27410 1 62 . 1 1 161 161 ILE HD12 H 1 0.651 0.05 . 1 . . . . . 161 ILE MD . 27410 1 63 . 1 1 161 161 ILE HD13 H 1 0.651 0.05 . 1 . . . . . 161 ILE MD . 27410 1 64 . 1 1 161 161 ILE CD1 C 13 14.042 0.2 . 1 . . . . . 161 ILE CD1 . 27410 1 65 . 1 1 174 174 ILE HD11 H 1 0.592 0.05 . 1 . . . . . 174 ILE MD . 27410 1 66 . 1 1 174 174 ILE HD12 H 1 0.592 0.05 . 1 . . . . . 174 ILE MD . 27410 1 67 . 1 1 174 174 ILE HD13 H 1 0.592 0.05 . 1 . . . . . 174 ILE MD . 27410 1 68 . 1 1 174 174 ILE CD1 C 13 13.141 0.2 . 1 . . . . . 174 ILE CD1 . 27410 1 69 . 1 1 191 191 MET HE1 H 1 1.815 0.05 . 1 . . . . . 191 MET ME . 27410 1 70 . 1 1 191 191 MET HE2 H 1 1.815 0.05 . 1 . . . . . 191 MET ME . 27410 1 71 . 1 1 191 191 MET HE3 H 1 1.815 0.05 . 1 . . . . . 191 MET ME . 27410 1 72 . 1 1 191 191 MET CE C 13 18.450 0.2 . 1 . . . . . 191 MET CE . 27410 1 73 . 1 1 224 224 ILE HD11 H 1 0.724 0.05 . 1 . . . . . 224 ILE MD . 27410 1 74 . 1 1 224 224 ILE HD12 H 1 0.724 0.05 . 1 . . . . . 224 ILE MD . 27410 1 75 . 1 1 224 224 ILE HD13 H 1 0.724 0.05 . 1 . . . . . 224 ILE MD . 27410 1 76 . 1 1 224 224 ILE CD1 C 13 14.023 0.2 . 1 . . . . . 224 ILE CD1 . 27410 1 77 . 1 1 236 236 MET HE1 H 1 2.106 0.05 . 1 . . . . . 236 MET ME . 27410 1 78 . 1 1 236 236 MET HE2 H 1 2.106 0.05 . 1 . . . . . 236 MET ME . 27410 1 79 . 1 1 236 236 MET HE3 H 1 2.106 0.05 . 1 . . . . . 236 MET ME . 27410 1 80 . 1 1 236 236 MET CE C 13 16.440 0.2 . 1 . . . . . 236 MET CE . 27410 1 81 . 1 1 255 255 ILE HD11 H 1 0.829 0.05 . 1 . . . . . 255 ILE MD . 27410 1 82 . 1 1 255 255 ILE HD12 H 1 0.829 0.05 . 1 . . . . . 255 ILE MD . 27410 1 83 . 1 1 255 255 ILE HD13 H 1 0.829 0.05 . 1 . . . . . 255 ILE MD . 27410 1 84 . 1 1 255 255 ILE CD1 C 13 13.909 0.2 . 1 . . . . . 255 ILE CD1 . 27410 1 85 . 1 1 257 257 ILE HD11 H 1 0.526 0.05 . 1 . . . . . 257 ILE MD . 27410 1 86 . 1 1 257 257 ILE HD12 H 1 0.526 0.05 . 1 . . . . . 257 ILE MD . 27410 1 87 . 1 1 257 257 ILE HD13 H 1 0.526 0.05 . 1 . . . . . 257 ILE MD . 27410 1 88 . 1 1 257 257 ILE CD1 C 13 12.310 0.2 . 1 . . . . . 257 ILE CD1 . 27410 1 89 . 1 1 260 260 ILE HD11 H 1 0.784 0.05 . 1 . . . . . 260 ILE MD . 27410 1 90 . 1 1 260 260 ILE HD12 H 1 0.784 0.05 . 1 . . . . . 260 ILE MD . 27410 1 91 . 1 1 260 260 ILE HD13 H 1 0.784 0.05 . 1 . . . . . 260 ILE MD . 27410 1 92 . 1 1 260 260 ILE CD1 C 13 12.281 0.2 . 1 . . . . . 260 ILE CD1 . 27410 1 93 . 1 1 277 277 ILE HD11 H 1 0.581 0.05 . 1 . . . . . 277 ILE MD . 27410 1 94 . 1 1 277 277 ILE HD12 H 1 0.581 0.05 . 1 . . . . . 277 ILE MD . 27410 1 95 . 1 1 277 277 ILE HD13 H 1 0.581 0.05 . 1 . . . . . 277 ILE MD . 27410 1 96 . 1 1 277 277 ILE CD1 C 13 11.209 0.2 . 1 . . . . . 277 ILE CD1 . 27410 1 97 . 1 1 282 282 MET HE1 H 1 1.082 0.05 . 1 . . . . . 282 MET ME . 27410 1 98 . 1 1 282 282 MET HE2 H 1 1.082 0.05 . 1 . . . . . 282 MET ME . 27410 1 99 . 1 1 282 282 MET HE3 H 1 1.082 0.05 . 1 . . . . . 282 MET ME . 27410 1 100 . 1 1 282 282 MET CE C 13 17.548 0.2 . 1 . . . . . 282 MET CE . 27410 1 101 . 1 1 293 293 ILE HD11 H 1 0.513 0.05 . 1 . . . . . 293 ILE MD . 27410 1 102 . 1 1 293 293 ILE HD12 H 1 0.513 0.05 . 1 . . . . . 293 ILE MD . 27410 1 103 . 1 1 293 293 ILE HD13 H 1 0.513 0.05 . 1 . . . . . 293 ILE MD . 27410 1 104 . 1 1 293 293 ILE CD1 C 13 15.114 0.2 . 1 . . . . . 293 ILE CD1 . 27410 1 105 . 1 1 298 298 ILE HD11 H 1 0.348 0.05 . 1 . . . . . 298 ILE MD . 27410 1 106 . 1 1 298 298 ILE HD12 H 1 0.348 0.05 . 1 . . . . . 298 ILE MD . 27410 1 107 . 1 1 298 298 ILE HD13 H 1 0.348 0.05 . 1 . . . . . 298 ILE MD . 27410 1 108 . 1 1 298 298 ILE CD1 C 13 13.693 0.2 . 1 . . . . . 298 ILE CD1 . 27410 1 109 . 1 1 319 319 ILE HD11 H 1 0.949 0.05 . 1 . . . . . 319 ILE MD . 27410 1 110 . 1 1 319 319 ILE HD12 H 1 0.949 0.05 . 1 . . . . . 319 ILE MD . 27410 1 111 . 1 1 319 319 ILE HD13 H 1 0.949 0.05 . 1 . . . . . 319 ILE MD . 27410 1 112 . 1 1 319 319 ILE CD1 C 13 12.791 0.2 . 1 . . . . . 319 ILE CD1 . 27410 1 113 . 1 1 323 323 ILE HD11 H 1 0.122 0.05 . 1 . . . . . 323 ILE MD . 27410 1 114 . 1 1 323 323 ILE HD12 H 1 0.122 0.05 . 1 . . . . . 323 ILE MD . 27410 1 115 . 1 1 323 323 ILE HD13 H 1 0.122 0.05 . 1 . . . . . 323 ILE MD . 27410 1 116 . 1 1 323 323 ILE CD1 C 13 14.767 0.2 . 1 . . . . . 323 ILE CD1 . 27410 1 stop_ save_