################################### # 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 25131 _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 NOESY' . . . 25131 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 $XPLOR-NIH . . 25131 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.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 2 2 ASP HA H 1 4.362 0.03 . 1 . . . A 340 ASP HA . 25131 1 2 . 1 1 2 2 ASP HB2 H 1 2.455 0.03 . 1 . . . A 340 ASP HB2 . 25131 1 3 . 1 1 2 2 ASP HB3 H 1 2.330 0.03 . 1 . . . A 340 ASP HB3 . 25131 1 4 . 1 1 3 3 LYS H H 1 8.118 0.03 . 1 . . . A 341 LYS H . 25131 1 5 . 1 1 3 3 LYS HA H 1 4.009 0.03 . 1 . . . A 341 LYS HA . 25131 1 6 . 1 1 3 3 LYS HB2 H 1 1.533 0.03 . 1 . . . A 341 LYS HB2 . 25131 1 7 . 1 1 3 3 LYS HG2 H 1 1.148 0.03 . 1 . . . A 341 LYS HG2 . 25131 1 8 . 1 1 3 3 LYS HD2 H 1 1.394 0.03 . 1 . . . A 341 LYS HD2 . 25131 1 9 . 1 1 3 3 LYS HE2 H 1 2.712 0.03 . 1 . . . A 341 LYS HE2 . 25131 1 10 . 1 1 4 4 GLU H H 1 8.297 0.03 . 1 . . . A 342 GLU H . 25131 1 11 . 1 1 4 4 GLU HA H 1 3.995 0.03 . 1 . . . A 342 GLU HA . 25131 1 12 . 1 1 4 4 GLU HB2 H 1 1.770 0.03 . 1 . . . A 342 GLU HB2 . 25131 1 13 . 1 1 4 4 GLU HB3 H 1 1.656 0.03 . 1 . . . A 342 GLU HB3 . 25131 1 14 . 1 1 4 4 GLU HG2 H 1 2.023 0.03 . 1 . . . A 342 GLU HG2 . 25131 1 15 . 1 1 4 4 GLU HG3 H 1 1.988 0.03 . 1 . . . A 342 GLU HG3 . 25131 1 16 . 1 1 5 5 VAL H H 1 7.982 0.03 . 1 . . . A 343 VAL H . 25131 1 17 . 1 1 5 5 VAL HA H 1 3.806 0.03 . 1 . . . A 343 VAL HA . 25131 1 18 . 1 1 5 5 VAL HB H 1 1.785 0.03 . 1 . . . A 343 VAL HB . 25131 1 19 . 1 1 5 5 VAL HG11 H 1 0.650 0.03 . 1 . . . A 343 VAL HG11 . 25131 1 20 . 1 1 5 5 VAL HG12 H 1 0.650 0.03 . 1 . . . A 343 VAL HG12 . 25131 1 21 . 1 1 5 5 VAL HG13 H 1 0.650 0.03 . 1 . . . A 343 VAL HG13 . 25131 1 22 . 1 1 6 6 ASP H H 1 8.220 0.03 . 1 . . . A 344 ASP H . 25131 1 23 . 1 1 6 6 ASP HA H 1 4.316 0.03 . 1 . . . A 344 ASP HA . 25131 1 24 . 1 1 6 6 ASP HB2 H 1 2.432 0.03 . 1 . . . A 344 ASP HB2 . 25131 1 25 . 1 1 6 6 ASP HB3 H 1 2.295 0.03 . 1 . . . A 344 ASP HB3 . 25131 1 26 . 1 1 7 7 GLU H H 1 8.146 0.03 . 1 . . . A 345 GLU H . 25131 1 27 . 1 1 7 7 GLU HA H 1 3.997 0.03 . 1 . . . A 345 GLU HA . 25131 1 28 . 1 1 7 7 GLU HB2 H 1 1.764 0.03 . 1 . . . A 345 GLU HB2 . 25131 1 29 . 1 1 7 7 GLU HB3 H 1 1.657 0.03 . 1 . . . A 345 GLU HB3 . 25131 1 30 . 1 1 7 7 GLU HG2 H 1 2.011 0.03 . 1 . . . A 345 GLU HG2 . 25131 1 31 . 1 1 7 7 GLU HG3 H 1 1.949 0.03 . 1 . . . A 345 GLU HG3 . 25131 1 32 . 1 1 8 8 VAL H H 1 8.041 0.03 . 1 . . . A 346 VAL H . 25131 1 33 . 1 1 8 8 VAL HA H 1 3.754 0.03 . 1 . . . A 346 VAL HA . 25131 1 34 . 1 1 8 8 VAL HB H 1 1.783 0.03 . 1 . . . A 346 VAL HB . 25131 1 35 . 1 1 8 8 VAL HG11 H 1 0.643 0.03 . 1 . . . A 346 VAL HG11 . 25131 1 36 . 1 1 8 8 VAL HG12 H 1 0.643 0.03 . 1 . . . A 346 VAL HG12 . 25131 1 37 . 1 1 8 8 VAL HG13 H 1 0.643 0.03 . 1 . . . A 346 VAL HG13 . 25131 1 38 . 1 1 9 9 ASP H H 1 8.226 0.03 . 1 . . . A 347 ASP H . 25131 1 39 . 1 1 9 9 ASP HA H 1 4.272 0.03 . 1 . . . A 347 ASP HA . 25131 1 40 . 1 1 9 9 ASP HB2 H 1 2.450 0.03 . 1 . . . A 347 ASP HB2 . 25131 1 41 . 1 1 9 9 ASP HB3 H 1 2.309 0.03 . 1 . . . A 347 ASP HB3 . 25131 1 42 . 1 1 10 10 ALA H H 1 8.154 0.03 . 1 . . . A 348 ALA H . 25131 1 43 . 1 1 10 10 ALA HA H 1 3.930 0.03 . 1 . . . A 348 ALA HA . 25131 1 44 . 1 1 10 10 ALA HB1 H 1 1.114 0.03 . 1 . . . A 348 ALA HB1 . 25131 1 45 . 1 1 10 10 ALA HB2 H 1 1.114 0.03 . 1 . . . A 348 ALA HB2 . 25131 1 46 . 1 1 10 10 ALA HB3 H 1 1.114 0.03 . 1 . . . A 348 ALA HB3 . 25131 1 47 . 1 1 11 11 ALA H H 1 8.088 0.03 . 1 . . . A 349 ALA H . 25131 1 48 . 1 1 11 11 ALA HA H 1 3.980 0.03 . 1 . . . A 349 ALA HA . 25131 1 49 . 1 1 11 11 ALA HB1 H 1 1.113 0.03 . 1 . . . A 349 ALA HB1 . 25131 1 50 . 1 1 11 11 ALA HB2 H 1 1.113 0.03 . 1 . . . A 349 ALA HB2 . 25131 1 51 . 1 1 11 11 ALA HB3 H 1 1.113 0.03 . 1 . . . A 349 ALA HB3 . 25131 1 52 . 1 1 12 12 LEU H H 1 7.854 0.03 . 1 . . . A 350 LEU H . 25131 1 53 . 1 1 12 12 LEU HA H 1 4.050 0.03 . 1 . . . A 350 LEU HA . 25131 1 54 . 1 1 12 12 LEU HB2 H 1 1.416 0.03 . 1 . . . A 350 LEU HB2 . 25131 1 55 . 1 1 12 12 LEU HG H 1 1.316 0.03 . 1 . . . A 350 LEU HG . 25131 1 56 . 1 1 12 12 LEU HD11 H 1 0.663 0.03 . 1 . . . A 350 LEU HD11 . 25131 1 57 . 1 1 12 12 LEU HD12 H 1 0.663 0.03 . 1 . . . A 350 LEU HD12 . 25131 1 58 . 1 1 12 12 LEU HD13 H 1 0.663 0.03 . 1 . . . A 350 LEU HD13 . 25131 1 59 . 1 1 12 12 LEU HD21 H 1 0.590 0.03 . 1 . . . A 350 LEU HD21 . 25131 1 60 . 1 1 12 12 LEU HD22 H 1 0.590 0.03 . 1 . . . A 350 LEU HD22 . 25131 1 61 . 1 1 12 12 LEU HD23 H 1 0.590 0.03 . 1 . . . A 350 LEU HD23 . 25131 1 62 . 1 1 13 13 SER H H 1 7.983 0.03 . 1 . . . A 351 SER H . 25131 1 63 . 1 1 13 13 SER HA H 1 4.130 0.03 . 1 . . . A 351 SER HA . 25131 1 64 . 1 1 13 13 SER HB2 H 1 3.586 0.03 . 1 . . . A 351 SER HB2 . 25131 1 65 . 1 1 14 14 ASP H H 1 8.123 0.03 . 1 . . . A 352 ASP H . 25131 1 66 . 1 1 14 14 ASP HA H 1 4.318 0.03 . 1 . . . A 352 ASP HA . 25131 1 67 . 1 1 14 14 ASP HB2 H 1 2.441 0.03 . 1 . . . A 352 ASP HB2 . 25131 1 68 . 1 1 14 14 ASP HB3 H 1 2.348 0.03 . 1 . . . A 352 ASP HB3 . 25131 1 69 . 1 1 15 15 LEU H H 1 7.822 0.03 . 1 . . . A 353 LEU H . 25131 1 70 . 1 1 15 15 LEU HA H 1 4.012 0.03 . 1 . . . A 353 LEU HA . 25131 1 71 . 1 1 15 15 LEU HB2 H 1 1.360 0.03 . 1 . . . A 353 LEU HB2 . 25131 1 72 . 1 1 15 15 LEU HG H 1 1.288 0.03 . 1 . . . A 353 LEU HG . 25131 1 73 . 1 1 15 15 LEU HD11 H 1 0.648 0.03 . 1 . . . A 353 LEU HD11 . 25131 1 74 . 1 1 15 15 LEU HD12 H 1 0.648 0.03 . 1 . . . A 353 LEU HD12 . 25131 1 75 . 1 1 15 15 LEU HD13 H 1 0.648 0.03 . 1 . . . A 353 LEU HD13 . 25131 1 76 . 1 1 15 15 LEU HD21 H 1 0.584 0.03 . 1 . . . A 353 LEU HD21 . 25131 1 77 . 1 1 15 15 LEU HD22 H 1 0.584 0.03 . 1 . . . A 353 LEU HD22 . 25131 1 78 . 1 1 15 15 LEU HD23 H 1 0.584 0.03 . 1 . . . A 353 LEU HD23 . 25131 1 79 . 1 1 16 16 GLU H H 1 8.118 0.03 . 1 . . . A 354 GLU H . 25131 1 80 . 1 1 16 16 GLU HA H 1 3.993 0.03 . 1 . . . A 354 GLU HA . 25131 1 81 . 1 1 16 16 GLU HB2 H 1 1.745 0.03 . 1 . . . A 354 GLU HB2 . 25131 1 82 . 1 1 16 16 GLU HB3 H 1 1.659 0.03 . 1 . . . A 354 GLU HB3 . 25131 1 83 . 1 1 16 16 GLU HG2 H 1 1.988 0.03 . 1 . . . A 354 GLU HG2 . 25131 1 84 . 1 1 16 16 GLU HG3 H 1 1.910 0.03 . 1 . . . A 354 GLU HG3 . 25131 1 85 . 1 1 17 17 ILE H H 1 7.989 0.03 . 1 . . . A 355 ILE H . 25131 1 86 . 1 1 17 17 ILE HA H 1 3.931 0.03 . 1 . . . A 355 ILE HA . 25131 1 87 . 1 1 17 17 ILE HB H 1 1.570 0.03 . 1 . . . A 355 ILE HB . 25131 1 88 . 1 1 17 17 ILE HG12 H 1 1.200 0.03 . 1 . . . A 355 ILE HG12 . 25131 1 89 . 1 1 17 17 ILE HG21 H 1 0.603 0.03 . 1 . . . A 355 ILE HG21 . 25131 1 90 . 1 1 17 17 ILE HG22 H 1 0.603 0.03 . 1 . . . A 355 ILE HG22 . 25131 1 91 . 1 1 17 17 ILE HG23 H 1 0.603 0.03 . 1 . . . A 355 ILE HG23 . 25131 1 92 . 1 1 17 17 ILE HD11 H 1 0.895 0.03 . 1 . . . A 355 ILE HD11 . 25131 1 93 . 1 1 17 17 ILE HD12 H 1 0.895 0.03 . 1 . . . A 355 ILE HD12 . 25131 1 94 . 1 1 17 17 ILE HD13 H 1 0.895 0.03 . 1 . . . A 355 ILE HD13 . 25131 1 95 . 1 1 18 18 THR H H 1 8.187 0.03 . 1 . . . A 356 THR H . 25131 1 96 . 1 1 18 18 THR HA H 1 4.070 0.03 . 1 . . . A 356 THR HA . 25131 1 97 . 1 1 18 18 THR HB H 1 3.860 0.03 . 1 . . . A 356 THR HB . 25131 1 98 . 1 1 18 18 THR HG21 H 1 0.910 0.03 . 1 . . . A 356 THR HG21 . 25131 1 99 . 1 1 18 18 THR HG22 H 1 0.910 0.03 . 1 . . . A 356 THR HG22 . 25131 1 100 . 1 1 18 18 THR HG23 H 1 0.910 0.03 . 1 . . . A 356 THR HG23 . 25131 1 101 . 1 1 19 19 LEU H H 1 8.274 0.03 . 1 . . . A 357 LEU H . 25131 1 102 . 1 1 19 19 LEU HA H 1 4.115 0.03 . 1 . . . A 357 LEU HA . 25131 1 103 . 1 1 19 19 LEU HB2 H 1 1.370 0.03 . 1 . . . A 357 LEU HB2 . 25131 1 104 . 1 1 19 19 LEU HG H 1 1.330 0.03 . 1 . . . A 357 LEU HG . 25131 1 105 . 1 1 19 19 LEU HD11 H 1 0.577 0.03 . 1 . . . A 357 LEU HD11 . 25131 1 106 . 1 1 19 19 LEU HD12 H 1 0.577 0.03 . 1 . . . A 357 LEU HD12 . 25131 1 107 . 1 1 19 19 LEU HD13 H 1 0.577 0.03 . 1 . . . A 357 LEU HD13 . 25131 1 108 . 1 1 20 20 GLU H H 1 7.770 0.03 . 1 . . . A 358 GLU H . 25131 1 109 . 1 1 20 20 GLU HA H 1 3.815 0.03 . 1 . . . A 358 GLU HA . 25131 1 110 . 1 1 20 20 GLU HB2 H 1 1.745 0.03 . 1 . . . A 358 GLU HB2 . 25131 1 111 . 1 1 20 20 GLU HB3 H 1 1.590 0.03 . 1 . . . A 358 GLU HB3 . 25131 1 112 . 1 1 20 20 GLU HG2 H 1 1.908 0.03 . 1 . . . A 358 GLU HG2 . 25131 1 stop_ save_