################################### # 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 50024 _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-13C HMQC' . . . 50024 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 . 1 375 375 ILE HD11 H 1 0.276 0.000 . . . . . . . 375 ILE HD1 . 50024 1 2 . 1 . 1 375 375 ILE HD12 H 1 0.276 0.000 . . . . . . . 375 ILE HD1 . 50024 1 3 . 1 . 1 375 375 ILE HD13 H 1 0.276 0.000 . . . . . . . 375 ILE HD1 . 50024 1 4 . 1 . 1 375 375 ILE CD1 C 13 10.193 0.000 . . . . . . . 375 ILE CD1 . 50024 1 5 . 1 . 1 382 382 ILE HD11 H 1 1.286 0.000 . . . . . . . 382 ILE HD1 . 50024 1 6 . 1 . 1 382 382 ILE HD12 H 1 1.286 0.000 . . . . . . . 382 ILE HD1 . 50024 1 7 . 1 . 1 382 382 ILE HD13 H 1 1.286 0.000 . . . . . . . 382 ILE HD1 . 50024 1 8 . 1 . 1 382 382 ILE CD1 C 13 13.529 0.000 . . . . . . . 382 ILE CD1 . 50024 1 9 . 1 . 1 390 390 ILE HD11 H 1 0.970 0.000 . . . . . . . 390 ILE HD1 . 50024 1 10 . 1 . 1 390 390 ILE HD12 H 1 0.970 0.000 . . . . . . . 390 ILE HD1 . 50024 1 11 . 1 . 1 390 390 ILE HD13 H 1 0.970 0.000 . . . . . . . 390 ILE HD1 . 50024 1 12 . 1 . 1 390 390 ILE CD1 C 13 8.655 0.000 . . . . . . . 390 ILE CD1 . 50024 1 13 . 1 . 1 391 391 MET HE1 H 1 1.561 0.000 . . . . . . . 391 MET HE . 50024 1 14 . 1 . 1 391 391 MET HE2 H 1 1.561 0.000 . . . . . . . 391 MET HE . 50024 1 15 . 1 . 1 391 391 MET HE3 H 1 1.561 0.000 . . . . . . . 391 MET HE . 50024 1 16 . 1 . 1 391 391 MET CE C 13 11.813 0.000 . . . . . . . 391 MET CE . 50024 1 17 . 1 . 1 393 393 MET HE1 H 1 1.978 0.000 . . . . . . . 393 MET HE . 50024 1 18 . 1 . 1 393 393 MET HE2 H 1 1.978 0.000 . . . . . . . 393 MET HE . 50024 1 19 . 1 . 1 393 393 MET HE3 H 1 1.978 0.000 . . . . . . . 393 MET HE . 50024 1 20 . 1 . 1 393 393 MET CE C 13 15.978 0.000 . . . . . . . 393 MET CE . 50024 1 21 . 1 . 1 403 403 MET HE1 H 1 1.508 0.000 . . . . . . . 403 MET HE . 50024 1 22 . 1 . 1 403 403 MET HE2 H 1 1.508 0.000 . . . . . . . 403 MET HE . 50024 1 23 . 1 . 1 403 403 MET HE3 H 1 1.508 0.000 . . . . . . . 403 MET HE . 50024 1 24 . 1 . 1 403 403 MET CE C 13 13.875 0.000 . . . . . . . 403 MET CE . 50024 1 25 . 1 . 1 429 429 MET HE1 H 1 1.901 0.000 . . . . . . . 429 MET HE . 50024 1 26 . 1 . 1 429 429 MET HE2 H 1 1.901 0.000 . . . . . . . 429 MET HE . 50024 1 27 . 1 . 1 429 429 MET HE3 H 1 1.901 0.000 . . . . . . . 429 MET HE . 50024 1 28 . 1 . 1 429 429 MET CE C 13 15.405 0.000 . . . . . . . 429 MET CE . 50024 1 29 . 1 . 1 444 444 ILE HD11 H 1 0.551 0.000 . . . . . . . 444 ILE HD1 . 50024 1 30 . 1 . 1 444 444 ILE HD12 H 1 0.551 0.000 . . . . . . . 444 ILE HD1 . 50024 1 31 . 1 . 1 444 444 ILE HD13 H 1 0.551 0.000 . . . . . . . 444 ILE HD1 . 50024 1 32 . 1 . 1 444 444 ILE CD1 C 13 10.791 0.000 . . . . . . . 444 ILE CD1 . 50024 1 33 . 1 . 1 446 446 MET HE1 H 1 2.168 0.000 . . . . . . . 446 MET HE . 50024 1 34 . 1 . 1 446 446 MET HE2 H 1 2.168 0.000 . . . . . . . 446 MET HE . 50024 1 35 . 1 . 1 446 446 MET HE3 H 1 2.168 0.000 . . . . . . . 446 MET HE . 50024 1 36 . 1 . 1 446 446 MET CE C 13 15.449 0.000 . . . . . . . 446 MET CE . 50024 1 37 . 1 . 1 449 449 ILE HD11 H 1 0.822 0.000 . . . . . . . 449 ILE HD1 . 50024 1 38 . 1 . 1 449 449 ILE HD12 H 1 0.822 0.000 . . . . . . . 449 ILE HD1 . 50024 1 39 . 1 . 1 449 449 ILE HD13 H 1 0.822 0.000 . . . . . . . 449 ILE HD1 . 50024 1 40 . 1 . 1 449 449 ILE CD1 C 13 10.545 0.000 . . . . . . . 449 ILE CD1 . 50024 1 41 . 1 . 1 455 455 ILE HD11 H 1 0.843 0.000 . . . . . . . 455 ILE HD1 . 50024 1 42 . 1 . 1 455 455 ILE HD12 H 1 0.843 0.000 . . . . . . . 455 ILE HD1 . 50024 1 43 . 1 . 1 455 455 ILE HD13 H 1 0.843 0.000 . . . . . . . 455 ILE HD1 . 50024 1 44 . 1 . 1 455 455 ILE CD1 C 13 10.673 0.000 . . . . . . . 455 ILE CD1 . 50024 1 45 . 1 . 1 469 469 ILE HD11 H 1 0.464 0.000 . . . . . . . 469 ILE HD1 . 50024 1 46 . 1 . 1 469 469 ILE HD12 H 1 0.464 0.000 . . . . . . . 469 ILE HD1 . 50024 1 47 . 1 . 1 469 469 ILE HD13 H 1 0.464 0.000 . . . . . . . 469 ILE HD1 . 50024 1 48 . 1 . 1 469 469 ILE CD1 C 13 22.676 0.000 . . . . . . . 469 ILE CD1 . 50024 1 49 . 1 . 1 470 470 MET HE1 H 1 1.724 0.000 . . . . . . . 470 MET HE . 50024 1 50 . 1 . 1 470 470 MET HE2 H 1 1.724 0.000 . . . . . . . 470 MET HE . 50024 1 51 . 1 . 1 470 470 MET HE3 H 1 1.724 0.000 . . . . . . . 470 MET HE . 50024 1 52 . 1 . 1 470 470 MET CE C 13 14.131 0.000 . . . . . . . 470 MET CE . 50024 1 53 . 1 . 1 480 480 ILE HD11 H 1 0.697 0.000 . . . . . . . 480 ILE HD1 . 50024 1 54 . 1 . 1 480 480 ILE HD12 H 1 0.697 0.000 . . . . . . . 480 ILE HD1 . 50024 1 55 . 1 . 1 480 480 ILE HD13 H 1 0.697 0.000 . . . . . . . 480 ILE HD1 . 50024 1 56 . 1 . 1 480 480 ILE CD1 C 13 8.754 0.000 . . . . . . . 480 ILE CD1 . 50024 1 57 . 1 . 1 497 497 ILE HD11 H 1 0.493 0.000 . . . . . . . 497 ILE HD1 . 50024 1 58 . 1 . 1 497 497 ILE HD12 H 1 0.493 0.000 . . . . . . . 497 ILE HD1 . 50024 1 59 . 1 . 1 497 497 ILE HD13 H 1 0.493 0.000 . . . . . . . 497 ILE HD1 . 50024 1 60 . 1 . 1 497 497 ILE CD1 C 13 9.364 0.000 . . . . . . . 497 ILE CD1 . 50024 1 61 . 1 . 1 516 516 ILE HD11 H 1 0.947 0.000 . . . . . . . 516 ILE HD1 . 50024 1 62 . 1 . 1 516 516 ILE HD12 H 1 0.947 0.000 . . . . . . . 516 ILE HD1 . 50024 1 63 . 1 . 1 516 516 ILE HD13 H 1 0.947 0.000 . . . . . . . 516 ILE HD1 . 50024 1 64 . 1 . 1 516 516 ILE CD1 C 13 10.727 0.000 . . . . . . . 516 ILE CD1 . 50024 1 65 . 1 . 1 539 539 ILE HD11 H 1 0.742 0.000 . . . . . . . 539 ILE HD1 . 50024 1 66 . 1 . 1 539 539 ILE HD12 H 1 0.742 0.000 . . . . . . . 539 ILE HD1 . 50024 1 67 . 1 . 1 539 539 ILE HD13 H 1 0.742 0.000 . . . . . . . 539 ILE HD1 . 50024 1 68 . 1 . 1 539 539 ILE CD1 C 13 9.063 0.000 . . . . . . . 539 ILE CD1 . 50024 1 69 . 1 . 1 571 571 MET HE1 H 1 1.677 0.000 . . . . . . . 571 MET HE . 50024 1 70 . 1 . 1 571 571 MET HE2 H 1 1.677 0.000 . . . . . . . 571 MET HE . 50024 1 71 . 1 . 1 571 571 MET HE3 H 1 1.677 0.000 . . . . . . . 571 MET HE . 50024 1 72 . 1 . 1 571 571 MET CE C 13 13.816 0.000 . . . . . . . 571 MET CE . 50024 1 73 . 1 . 1 574 574 ILE HD11 H 1 0.873 0.000 . . . . . . . 574 ILE HD1 . 50024 1 74 . 1 . 1 574 574 ILE HD12 H 1 0.873 0.000 . . . . . . . 574 ILE HD1 . 50024 1 75 . 1 . 1 574 574 ILE HD13 H 1 0.873 0.000 . . . . . . . 574 ILE HD1 . 50024 1 76 . 1 . 1 574 574 ILE CD1 C 13 12.890 0.000 . . . . . . . 574 ILE CD1 . 50024 1 77 . 1 . 1 589 589 ILE HD11 H 1 0.710 0.000 . . . . . . . 589 ILE HD1 . 50024 1 78 . 1 . 1 589 589 ILE HD12 H 1 0.710 0.000 . . . . . . . 589 ILE HD1 . 50024 1 79 . 1 . 1 589 589 ILE HD13 H 1 0.710 0.000 . . . . . . . 589 ILE HD1 . 50024 1 80 . 1 . 1 589 589 ILE CD1 C 13 24.063 0.000 . . . . . . . 589 ILE CD1 . 50024 1 81 . 1 . 1 605 605 ILE HD11 H 1 -0.050 0.000 . . . . . . . 605 ILE HD1 . 50024 1 82 . 1 . 1 605 605 ILE HD12 H 1 -0.050 0.000 . . . . . . . 605 ILE HD1 . 50024 1 83 . 1 . 1 605 605 ILE HD13 H 1 -0.050 0.000 . . . . . . . 605 ILE HD1 . 50024 1 84 . 1 . 1 605 605 ILE CD1 C 13 9.711 0.000 . . . . . . . 605 ILE CD1 . 50024 1 85 . 1 . 1 606 606 ILE HD11 H 1 0.837 0.000 . . . . . . . 606 ILE HD1 . 50024 1 86 . 1 . 1 606 606 ILE HD12 H 1 0.837 0.000 . . . . . . . 606 ILE HD1 . 50024 1 87 . 1 . 1 606 606 ILE HD13 H 1 0.837 0.000 . . . . . . . 606 ILE HD1 . 50024 1 88 . 1 . 1 606 606 ILE CD1 C 13 10.977 0.000 . . . . . . . 606 ILE CD1 . 50024 1 89 . 1 . 1 612 612 ILE HD11 H 1 0.799 0.000 . . . . . . . 612 ILE HD1 . 50024 1 90 . 1 . 1 612 612 ILE HD12 H 1 0.799 0.000 . . . . . . . 612 ILE HD1 . 50024 1 91 . 1 . 1 612 612 ILE HD13 H 1 0.799 0.000 . . . . . . . 612 ILE HD1 . 50024 1 92 . 1 . 1 612 612 ILE CD1 C 13 10.946 0.000 . . . . . . . 612 ILE CD1 . 50024 1 93 . 1 . 1 632 632 ILE HD11 H 1 1.207 0.000 . . . . . . . 632 ILE HD1 . 50024 1 94 . 1 . 1 632 632 ILE HD12 H 1 1.207 0.000 . . . . . . . 632 ILE HD1 . 50024 1 95 . 1 . 1 632 632 ILE HD13 H 1 1.207 0.000 . . . . . . . 632 ILE HD1 . 50024 1 96 . 1 . 1 632 632 ILE CD1 C 13 11.635 0.000 . . . . . . . 632 ILE CD1 . 50024 1 97 . 1 . 1 683 683 ILE HD11 H 1 0.128 0.000 . . . . . . . 683 ILE HD1 . 50024 1 98 . 1 . 1 683 683 ILE HD12 H 1 0.128 0.000 . . . . . . . 683 ILE HD1 . 50024 1 99 . 1 . 1 683 683 ILE HD13 H 1 0.128 0.000 . . . . . . . 683 ILE HD1 . 50024 1 100 . 1 . 1 683 683 ILE CD1 C 13 11.055 0.000 . . . . . . . 683 ILE CD1 . 50024 1 101 . 1 . 1 686 686 ILE HD11 H 1 0.662 0.000 . . . . . . . 686 ILE HD1 . 50024 1 102 . 1 . 1 686 686 ILE HD12 H 1 0.662 0.000 . . . . . . . 686 ILE HD1 . 50024 1 103 . 1 . 1 686 686 ILE HD13 H 1 0.662 0.000 . . . . . . . 686 ILE HD1 . 50024 1 104 . 1 . 1 686 686 ILE CD1 C 13 11.671 0.000 . . . . . . . 686 ILE CD1 . 50024 1 105 . 1 . 1 703 703 ILE HD11 H 1 1.026 0.000 . . . . . . . 703 ILE HD1 . 50024 1 106 . 1 . 1 703 703 ILE HD12 H 1 1.026 0.000 . . . . . . . 703 ILE HD1 . 50024 1 107 . 1 . 1 703 703 ILE HD13 H 1 1.026 0.000 . . . . . . . 703 ILE HD1 . 50024 1 108 . 1 . 1 703 703 ILE CD1 C 13 11.128 0.000 . . . . . . . 703 ILE CD1 . 50024 1 109 . 1 . 1 705 705 ILE HD11 H 1 0.791 0.000 . . . . . . . 705 ILE HD1 . 50024 1 110 . 1 . 1 705 705 ILE HD12 H 1 0.791 0.000 . . . . . . . 705 ILE HD1 . 50024 1 111 . 1 . 1 705 705 ILE HD13 H 1 0.791 0.000 . . . . . . . 705 ILE HD1 . 50024 1 112 . 1 . 1 705 705 ILE CD1 C 13 10.575 0.000 . . . . . . . 705 ILE CD1 . 50024 1 stop_ save_