################################### # 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 50348 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list' _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 NOESY . . . 50348 1 2 TROSY[15N] . . . 50348 1 3 HNN-COSY[15N] . . . 50348 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 2 $software_2 . . 50348 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 2 2 G H1 H 1 11.411 0.020 . 1 . . . . . 475 G H1 . 50348 1 2 . 1 . 1 2 2 G N1 N 15 145.356 0.3 . 1 . . . . . 475 G N1 . 50348 1 3 . 1 . 1 4 4 G H1 H 1 12.440 0.020 . 1 . . . . . 477 G H1 . 50348 1 4 . 1 . 1 4 4 G N1 N 15 147.535 0.3 . 1 . . . . . 477 G N1 . 50348 1 5 . 1 . 1 5 5 G H1 H 1 13.135 0.020 . 1 . . . . . 478 G H1 . 50348 1 6 . 1 . 1 5 5 G N1 N 15 148.348 0.3 . 1 . . . . . 478 G N1 . 50348 1 7 . 1 . 1 6 6 U H3 H 1 13.712 0.020 . 1 . . . . . 479 U H3 . 50348 1 8 . 1 . 1 6 6 U N3 N 15 162.268 0.3 . 1 . . . . . 479 U N3 . 50348 1 9 . 1 . 1 7 7 G H1 H 1 12.424 0.020 . 1 . . . . . 480 G H1 . 50348 1 10 . 1 . 1 7 7 G N1 N 15 146.831 0.3 . 1 . . . . . 480 G N1 . 50348 1 11 . 1 . 1 8 8 U H3 H 1 13.338 0.020 . 1 . . . . . 481 U H3 . 50348 1 12 . 1 . 1 8 8 U N3 N 15 161.552 0.3 . 1 . . . . . 481 U N3 . 50348 1 13 . 1 . 1 11 11 G H1 H 1 13.473 0.020 . 1 . . . . . 484 G H1 . 50348 1 14 . 1 . 1 11 11 G N1 N 15 148.820 0.3 . 1 . . . . . 484 G N1 . 50348 1 15 . 1 . 1 16 16 G H1 H 1 13.516 0.020 . 1 . . . . . 489 G H1 . 50348 1 16 . 1 . 1 16 16 G N1 N 15 148.951 0.3 . 1 . . . . . 489 G N1 . 50348 1 17 . 1 . 1 23 23 U H3 H 1 14.083 0.020 . 1 . . . . . 496 U H3 . 50348 1 18 . 1 . 1 23 23 U N3 N 15 162.535 0.3 . 1 . . . . . 496 U N3 . 50348 1 19 . 1 . 1 24 24 U H3 H 1 13.044 0.020 . 1 . . . . . 497 U H3 . 50348 1 20 . 1 . 1 24 24 U N3 N 15 162.134 0.3 . 1 . . . . . 497 U N3 . 50348 1 21 . 1 . 1 30 30 G H1 H 1 12.838 0.020 . 1 . . . . . 503 G H1 . 50348 1 22 . 1 . 1 30 30 G N1 N 15 147.471 0.3 . 1 . . . . . 503 G N1 . 50348 1 23 . 1 . 1 31 31 U H3 H 1 12.527 0.020 . 1 . . . . . 504 U H3 . 50348 1 24 . 1 . 1 31 31 U N3 N 15 159.099 0.3 . 1 . . . . . 504 U N3 . 50348 1 25 . 1 . 1 32 32 G H1 H 1 11.191 0.020 . 1 . . . . . 505 G H1 . 50348 1 26 . 1 . 1 32 32 G N1 N 15 144.954 0.3 . 1 . . . . . 505 G N1 . 50348 1 27 . 1 . 1 34 34 G H1 H 1 12.452 0.020 . 1 . . . . . 507 G H1 . 50348 1 28 . 1 . 1 34 34 G N1 N 15 147.411 0.3 . 1 . . . . . 507 G N1 . 50348 1 29 . 1 . 1 35 35 G H1 H 1 11.512 0.020 . 1 . . . . . 508 G H1 . 50348 1 30 . 1 . 1 35 35 G N1 N 15 145.496 0.3 . 1 . . . . . 508 G N1 . 50348 1 31 . 1 . 1 40 40 G H1 H 1 13.153 0.020 . 1 . . . . . 513 G H1 . 50348 1 32 . 1 . 1 40 40 G N1 N 15 147.955 0.3 . 1 . . . . . 513 G N1 . 50348 1 33 . 1 . 1 51 51 U H3 H 1 14.269 0.020 . 1 . . . . . 524 U H3 . 50348 1 34 . 1 . 1 51 51 U N3 N 15 163.033 0.3 . 1 . . . . . 524 U N3 . 50348 1 35 . 1 . 1 52 52 G H1 H 1 12.079 0.020 . 1 . . . . . 525 G H1 . 50348 1 36 . 1 . 1 52 52 G N1 N 15 147.295 0.3 . 1 . . . . . 525 G N1 . 50348 1 37 . 1 . 1 55 55 G H1 H 1 12.424 0.020 . 1 . . . . . 528 G H1 . 50348 1 38 . 1 . 1 55 55 G N1 N 15 147.250 0.3 . 1 . . . . . 528 G N1 . 50348 1 39 . 1 . 1 56 56 U H3 H 1 12.271 0.020 . 1 . . . . . 529 U H3 . 50348 1 40 . 1 . 1 56 56 U N3 N 15 158.761 0.3 . 1 . . . . . 529 U N3 . 50348 1 41 . 1 . 1 58 58 G H1 H 1 13.009 0.020 . 1 . . . . . 531 G H1 . 50348 1 42 . 1 . 1 58 58 G N1 N 15 147.419 0.3 . 1 . . . . . 531 G N1 . 50348 1 43 . 1 . 1 59 59 U H3 H 1 12.199 0.020 . 1 . . . . . 532 U H3 . 50348 1 44 . 1 . 1 59 59 U N3 N 15 158.399 0.3 . 1 . . . . . 532 U N3 . 50348 1 45 . 1 . 1 65 65 G H1 H 1 12.468 0.020 . 1 . . . . . 538 G H1 . 50348 1 46 . 1 . 1 65 65 G N1 N 15 147.434 0.3 . 1 . . . . . 538 G N1 . 50348 1 47 . 1 . 1 66 66 G H1 H 1 12.725 0.020 . 1 . . . . . 539 G H1 . 50348 1 48 . 1 . 1 66 66 G N1 N 15 147.733 0.3 . 1 . . . . . 539 G N1 . 50348 1 49 . 1 . 1 67 67 G H1 H 1 13.380 0.020 . 1 . . . . . 540 G H1 . 50348 1 50 . 1 . 1 67 67 G N1 N 15 148.741 0.3 . 1 . . . . . 540 G N1 . 50348 1 stop_ save_