################################### # 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 50352 _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 TROSY[15N] . . . 50352 1 2 HSQC[15N]-Amino . . . 50352 1 3 NOESY-JR[15N]-Amino . . . 50352 1 4 HSQC[15N]-2J . . . 50352 1 5 1H-JR[15N] . . . 50352 1 6 NOESY[15N]-Imino . . . 50352 1 7 HNN-COSY[15N] . . . 50352 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 . . 50352 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 G H1 H 1 12.5993 . . 1 . . . . . -1 G H1 . 50352 1 2 . 1 . 1 1 1 G N1 N 15 147.234 . . 1 . . . . . -1 G N1 . 50352 1 3 . 1 . 1 2 2 G H1 H 1 12.7907 . . 1 . . . . . -2 G H1 . 50352 1 4 . 1 . 1 2 2 G N1 N 15 147.322 . . 1 . . . . . -2 G N1 . 50352 1 5 . 1 . 1 3 3 A H2 H 1 7.82433 . . 1 . . . . . 413 A H2 . 50352 1 6 . 1 . 1 3 3 A N1 N 15 222.914 . . 1 . . . . . 413 A N1 . 50352 1 7 . 1 . 1 3 3 A N3 N 15 212.156 . . 1 . . . . . 413 A N3 . 50352 1 8 . 1 . 1 4 4 C H41 H 1 8.385 . . 1 . . . . . 414 C H41 . 50352 1 9 . 1 . 1 4 4 C H42 H 1 7.1235 . . 1 . . . . . 414 C H42 . 50352 1 10 . 1 . 1 4 4 C N3 N 15 197.421 . . 1 . . . . . 414 C N3 . 50352 1 11 . 1 . 1 4 4 C N4 N 15 98.7665 . . 1 . . . . . 414 C N4 . 50352 1 12 . 1 . 1 9 9 G H1 H 1 13.0405 . . 1 . . . . . 419 G H1 . 50352 1 13 . 1 . 1 9 9 G N1 N 15 148.478 . . 1 . . . . . 419 G N1 . 50352 1 14 . 1 . 1 10 10 G H1 H 1 13.4113 . . 1 . . . . . 420 G H1 . 50352 1 15 . 1 . 1 10 10 G N1 N 15 148.628 . . 1 . . . . . 420 G N1 . 50352 1 16 . 1 . 1 11 11 C N3 N 15 196.898 . . 1 . . . . . 421 C N3 . 50352 1 17 . 1 . 1 21 21 G H1 H 1 13.2828 . . 1 . . . . . 431 G H1 . 50352 1 18 . 1 . 1 21 21 G N1 N 15 148.039 . . 1 . . . . . 431 G N1 . 50352 1 19 . 1 . 1 22 22 U H3 H 1 14.2813 . . 1 . . . . . 432 U H3 . 50352 1 20 . 1 . 1 22 22 U N1 N 15 163.265 . . 1 . . . . . 432 U N1 . 50352 1 21 . 1 . 1 22 22 U N3 N 15 162.512 . . 1 . . . . . 432 U N3 . 50352 1 22 . 1 . 1 23 23 U H3 H 1 13.1056 . . 1 . . . . . 433 U H3 . 50352 1 23 . 1 . 1 23 23 U N3 N 15 162.195 . . 1 . . . . . 433 U N3 . 50352 1 24 . 1 . 1 24 24 G H1 H 1 11.6946 . . 1 . . . . . 434 G H1 . 50352 1 25 . 1 . 1 24 24 G N1 N 15 146.293 . . 1 . . . . . 434 G N1 . 50352 1 26 . 1 . 1 42 42 C H41 H 1 8.24267 . . 1 . . . . . 452 C H41 . 50352 1 27 . 1 . 1 42 42 C H42 H 1 6.938 . . 1 . . . . . 452 C H42 . 50352 1 28 . 1 . 1 42 42 C N3 N 15 197.415 . . 1 . . . . . 452 C N3 . 50352 1 29 . 1 . 1 42 42 C N4 N 15 96.3055 . . 1 . . . . . 452 C N4 . 50352 1 30 . 1 . 1 43 43 A H2 H 1 6.6352 . . 1 . . . . . 453 A H2 . 50352 1 31 . 1 . 1 43 43 A N1 N 15 219.928 . . 1 . . . . . 453 A N1 . 50352 1 32 . 1 . 1 43 43 A N3 N 15 212.602 . . 1 . . . . . 453 A N3 . 50352 1 33 . 1 . 1 44 44 A H2 H 1 7.65329 . . 1 . . . . . 454 A H2 . 50352 1 34 . 1 . 1 44 44 A N1 N 15 221.891 . . 1 . . . . . 454 A N1 . 50352 1 35 . 1 . 1 44 44 A N3 N 15 211.027 . . 1 . . . . . 454 A N3 . 50352 1 36 . 1 . 1 45 45 C H41 H 1 8.20633 . . 1 . . . . . 455 C H41 . 50352 1 37 . 1 . 1 45 45 C H42 H 1 7.00667 . . 1 . . . . . 455 C H42 . 50352 1 38 . 1 . 1 45 45 C N3 N 15 196.897 . . 1 . . . . . 455 C N3 . 50352 1 39 . 1 . 1 45 45 C N4 N 15 98.839 . . 1 . . . . . 455 C N4 . 50352 1 40 . 1 . 1 46 46 U H3 H 1 14.032 . . 1 . . . . . 456 U H3 . 50352 1 41 . 1 . 1 46 46 U N3 N 15 162.487 . . 1 . . . . . 456 U N3 . 50352 1 42 . 1 . 1 47 47 U H3 H 1 13.6165 . . 1 . . . . . 457 U H3 . 50352 1 43 . 1 . 1 47 47 U N3 N 15 161.741 . . 1 . . . . . 457 U N3 . 50352 1 44 . 1 . 1 53 53 G H1 H 1 12.94 . . 1 . . . . . 463 G H1 . 50352 1 45 . 1 . 1 53 53 G N1 N 15 147.49 . . 1 . . . . . 463 G N1 . 50352 1 46 . 1 . 1 54 54 C H41 H 1 8.7645 . . 1 . . . . . 464 C H41 . 50352 1 47 . 1 . 1 54 54 C H42 H 1 6.972 . . 1 . . . . . 464 C H42 . 50352 1 48 . 1 . 1 54 54 C N3 N 15 198.043 . . 1 . . . . . 464 C N3 . 50352 1 49 . 1 . 1 54 54 C N4 N 15 98.7565 . . 1 . . . . . 464 C N4 . 50352 1 50 . 1 . 1 55 55 C N3 N 15 197.236 . . 1 . . . . . 465 C N3 . 50352 1 51 . 1 . 1 60 60 G H1 H 1 13.3997 . . 1 . . . . . 470 G H1 . 50352 1 52 . 1 . 1 60 60 G N1 N 15 148.456 . . 1 . . . . . 470 G N1 . 50352 1 53 . 1 . 1 61 61 U H3 H 1 14.4803 . . 1 . . . . . 471 U H3 . 50352 1 54 . 1 . 1 61 61 U N3 N 15 163.178 . . 1 . . . . . 471 U N3 . 50352 1 55 . 1 . 1 62 62 C H41 H 1 8.4825 . . 1 . . . . . 1 C H41 . 50352 1 56 . 1 . 1 62 62 C H42 H 1 7.076 . . 1 . . . . . 1 C H42 . 50352 1 57 . 1 . 1 62 62 C N3 N 15 198.67 . . 1 . . . . . 1 C N3 . 50352 1 58 . 1 . 1 62 62 C N4 N 15 98.642 . . 1 . . . . . 1 C N4 . 50352 1 59 . 1 . 1 63 63 C H41 H 1 8.4875 . . 1 . . . . . 2 C H41 . 50352 1 60 . 1 . 1 63 63 C H42 H 1 7.1575 . . 1 . . . . . 2 C H42 . 50352 1 61 . 1 . 1 63 63 C N3 N 15 196.202 . . 1 . . . . . 2 C N3 . 50352 1 62 . 1 . 1 63 63 C N4 N 15 99.173 . . 1 . . . . . 2 C N4 . 50352 1 stop_ save_