################################### # 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 50342 _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 . . . 50342 1 2 NOESY[15N]-Imino . . . 50342 1 3 TROSY[15N] . . . 50342 1 4 HNN-COSY[15N] . . . 50342 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 . . 50342 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 12.8416 . . 1 . . . . . -2 G H1 . 50342 1 2 . 1 . 1 1 1 G N1 N 15 147.734 . . 1 . . . . . -2 G N1 . 50342 1 3 . 1 . 1 2 2 G H1 H 1 13.1594 . . 1 . . . . . -1 G H1 . 50342 1 4 . 1 . 1 2 2 G N1 N 15 148.768 . . 1 . . . . . -1 G N1 . 50342 1 5 . 1 . 1 4 4 C H41 H 1 8.479 . . 1 . . . . . 29548 C H41 . 50342 1 6 . 1 . 1 4 4 C H42 H 1 6.847 . . 1 . . . . . 29548 C H42 . 50342 1 7 . 1 . 1 4 4 C N3 N 15 196.497 . . 1 . . . . . 29548 C N3 . 50342 1 8 . 1 . 1 4 4 C N4 N 15 98.189 . . 1 . . . . . 29548 C N4 . 50342 1 9 . 1 . 1 5 5 A H2 H 1 7.2455 . . 1 . . . . . 29549 A H2 . 50342 1 10 . 1 . 1 5 5 A N1 N 15 221.858 . . 1 . . . . . 29549 A N1 . 50342 1 11 . 1 . 1 5 5 A N3 N 15 212.677 . . 1 . . . . . 29549 A N3 . 50342 1 12 . 1 . 1 6 6 C H41 H 1 8.172 . . 1 . . . . . 29550 C H41 . 50342 1 13 . 1 . 1 6 6 C H42 H 1 6.894 . . 1 . . . . . 29550 C H42 . 50342 1 14 . 1 . 1 6 6 C N3 N 15 196.531 . . 1 . . . . . 29550 C N3 . 50342 1 15 . 1 . 1 6 6 C N4 N 15 97.876 . . 1 . . . . . 29550 C N4 . 50342 1 16 . 1 . 1 7 7 A H2 H 1 6.59587 . . 1 . . . . . 29551 A H2 . 50342 1 17 . 1 . 1 7 7 A N1 N 15 219.565 . . 1 . . . . . 29551 A N1 . 50342 1 18 . 1 . 1 7 7 A N3 N 15 212.51 . . 1 . . . . . 29551 A N3 . 50342 1 19 . 1 . 1 8 8 A H1' H 1 5.866 . . 1 . . . . . 29552 A H1' . 50342 1 20 . 1 . 1 8 8 A H2 H 1 7.406 . . 1 . . . . . 29552 A H2 . 50342 1 21 . 1 . 1 8 8 A N1 N 15 219.84 . . 1 . . . . . 29552 A N1 . 50342 1 22 . 1 . 1 8 8 A N3 N 15 211.507 . . 1 . . . . . 29552 A N3 . 50342 1 23 . 1 . 1 16 16 G H1 H 1 10.1693 . . 1 . . . . . 29560 G H1 . 50342 1 24 . 1 . 1 16 16 G N1 N 15 142.647 . . 1 . . . . . 29560 G N1 . 50342 1 25 . 1 . 1 17 17 G H1 H 1 12.7351 . . 1 . . . . . 29561 G H1 . 50342 1 26 . 1 . 1 17 17 G N1 N 15 147.566 . . 1 . . . . . 29561 G N1 . 50342 1 27 . 1 . 1 18 18 G H1 H 1 11.3631 . . 1 . . . . . 29562 G H1 . 50342 1 28 . 1 . 1 18 18 G H21 H 1 6.3455 . . 2 . . . . . 29562 G H21 . 50342 1 29 . 1 . 1 18 18 G H22 H 1 6.3455 . . 2 . . . . . 29562 G H22 . 50342 1 30 . 1 . 1 18 18 G N1 N 15 145.312 . . 1 . . . . . 29562 G N1 . 50342 1 31 . 1 . 1 18 18 G N2 N 15 74.047 . . 1 . . . . . 29562 G N2 . 50342 1 32 . 1 . 1 19 19 C H41 H 1 8.272 . . 1 . . . . . 29563 C H41 . 50342 1 33 . 1 . 1 19 19 C H42 H 1 6.946 . . 1 . . . . . 29563 C H42 . 50342 1 34 . 1 . 1 19 19 C N3 N 15 196.595 . . 1 . . . . . 29563 C N3 . 50342 1 35 . 1 . 1 19 19 C N4 N 15 98.958 . . 1 . . . . . 29563 C N4 . 50342 1 36 . 1 . 1 20 20 U H3 H 1 13.18 . . 1 . . . . . 29564 U H3 . 50342 1 37 . 1 . 1 20 20 U N3 N 15 161.469 . . 1 . . . . . 29564 U N3 . 50342 1 38 . 1 . 1 21 21 A H2 H 1 6.909 . . 5 . . . . . 29565 A H2 . 50342 1 39 . 1 . 1 21 21 A N1 N 15 221.822 . . 5 . . . . . 29565 A N1 . 50342 1 40 . 1 . 1 22 22 U H3 H 1 13.0844 . . 5 . . . . . 29566 U H3 . 50342 1 41 . 1 . 1 22 22 U N3 N 15 161.478 . . 5 . . . . . 29566 U N3 . 50342 1 42 . 1 . 1 23 23 A H2 H 1 6.909 . . 5 . . . . . 29567 A H2 . 50342 1 43 . 1 . 1 23 23 A N1 N 15 221.822 . . 5 . . . . . 29567 A N1 . 50342 1 44 . 1 . 1 24 24 U H3 H 1 13.0844 . . 5 . . . . . 29568 U H3 . 50342 1 45 . 1 . 1 24 24 U N3 N 15 161.478 . . 5 . . . . . 29568 U N3 . 50342 1 46 . 1 . 1 29 29 G H1 H 1 12.8651 . . 1 . . . . . 29573 G H1 . 50342 1 47 . 1 . 1 29 29 G N1 N 15 147.463 . . 1 . . . . . 29573 G N1 . 50342 1 48 . 1 . 1 30 30 U H3 H 1 14.4293 . . 1 . . . . . 29574 U H3 . 50342 1 49 . 1 . 1 30 30 U N1 N 15 145.945 . . 1 . . . . . 29574 U N1 . 50342 1 50 . 1 . 1 30 30 U N3 N 15 162.94 . . 1 . . . . . 29574 U N3 . 50342 1 51 . 1 . 1 31 31 U H3 H 1 11.1036 . . 5 . . . . . 29575 U H3 . 50342 1 52 . 1 . 1 31 31 U N1 N 15 145.588 . . 5 . . . . . 29575 U N1 . 50342 1 53 . 1 . 1 31 31 U N3 N 15 157.589 . . 5 . . . . . 29575 U N3 . 50342 1 54 . 1 . 1 32 32 U H3 H 1 11.2699 . . 5 . . . . . 29576 U H3 . 50342 1 55 . 1 . 1 32 32 U N1 N 15 146.588 . . 5 . . . . . 29576 U N1 . 50342 1 56 . 1 . 1 32 32 U N3 N 15 157.485 . . 5 . . . . . 29576 U N3 . 50342 1 57 . 1 . 1 33 33 U H3 H 1 10.7026 . . 5 . . . . . 29577 U H3 . 50342 1 58 . 1 . 1 33 33 U N1 N 15 148.395 . . 5 . . . . . 29577 U N1 . 50342 1 59 . 1 . 1 33 33 U N3 N 15 157.121 . . 5 . . . . . 29577 U N3 . 50342 1 60 . 1 . 1 34 34 C H41 H 1 8.38867 . . 1 . . . . . 29578 C H41 . 50342 1 61 . 1 . 1 34 34 C H42 H 1 7.216 . . 1 . . . . . 29578 C H42 . 50342 1 62 . 1 . 1 34 34 C N3 N 15 195.266 . . 1 . . . . . 29578 C N3 . 50342 1 63 . 1 . 1 34 34 C N4 N 15 99.5717 . . 1 . . . . . 29578 C N4 . 50342 1 64 . 1 . 1 43 43 G H1 H 1 12.9419 . . 1 . . . . . 29587 G H1 . 50342 1 65 . 1 . 1 43 43 G N1 N 15 147.548 . . 1 . . . . . 29587 G N1 . 50342 1 66 . 1 . 1 44 44 U H3 H 1 10.7026 . . 5 . . . . . 29588 U H3 . 50342 1 67 . 1 . 1 44 44 U N1 N 15 148.395 . . 5 . . . . . 29588 U N1 . 50342 1 68 . 1 . 1 44 44 U N3 N 15 157.121 . . 5 . . . . . 29588 U N3 . 50342 1 69 . 1 . 1 45 45 U H3 H 1 11.2699 . . 5 . . . . . 29589 U H3 . 50342 1 70 . 1 . 1 45 45 U N1 N 15 146.588 . . 5 . . . . . 29589 U N1 . 50342 1 71 . 1 . 1 45 45 U N3 N 15 157.485 . . 5 . . . . . 29589 U N3 . 50342 1 72 . 1 . 1 46 46 U H3 H 1 11.1036 . . 5 . . . . . 29590 U H3 . 50342 1 73 . 1 . 1 46 46 U N1 N 15 145.588 . . 5 . . . . . 29590 U N1 . 50342 1 74 . 1 . 1 46 46 U N3 N 15 157.589 . . 5 . . . . . 29590 U N3 . 50342 1 75 . 1 . 1 47 47 A H2 H 1 7.954 . . 1 . . . . . 29591 A H2 . 50342 1 76 . 1 . 1 47 47 A N1 N 15 221.83 . . 1 . . . . . 29591 A N1 . 50342 1 77 . 1 . 1 48 48 C H41 H 1 8.2865 . . 1 . . . . . 29592 C H41 . 50342 1 78 . 1 . 1 48 48 C H42 H 1 6.7265 . . 1 . . . . . 29592 C H42 . 50342 1 79 . 1 . 1 48 48 C N3 N 15 196.334 . . 1 . . . . . 29592 C N3 . 50342 1 80 . 1 . 1 48 48 C N4 N 15 97.8075 . . 1 . . . . . 29592 C N4 . 50342 1 81 . 1 . 1 52 52 A H2 H 1 6.909 . . 5 . . . . . 29596 A H2 . 50342 1 82 . 1 . 1 52 52 A N1 N 15 221.822 . . 5 . . . . . 29596 A N1 . 50342 1 83 . 1 . 1 53 53 U H3 H 1 13.0844 . . 5 . . . . . 29597 U H3 . 50342 1 84 . 1 . 1 53 53 U N3 N 15 161.478 . . 5 . . . . . 29597 U N3 . 50342 1 85 . 1 . 1 54 54 A H2 H 1 6.909 . . 5 . . . . . 29598 A H2 . 50342 1 86 . 1 . 1 54 54 A N1 N 15 221.822 . . 5 . . . . . 29598 A N1 . 50342 1 87 . 1 . 1 55 55 U H3 H 1 13.0844 . . 5 . . . . . 29599 U H3 . 50342 1 88 . 1 . 1 55 55 U N3 N 15 161.478 . . 5 . . . . . 29599 U N3 . 50342 1 89 . 1 . 1 56 56 A H2 H 1 6.69667 . . 1 . . . . . 29600 A H2 . 50342 1 90 . 1 . 1 56 56 A N1 N 15 220.067 . . 1 . . . . . 29600 A N1 . 50342 1 91 . 1 . 1 56 56 A N3 N 15 212.022 . . 1 . . . . . 29600 A N3 . 50342 1 92 . 1 . 1 57 57 G H1 H 1 13.4047 . . 1 . . . . . 29601 G H1 . 50342 1 93 . 1 . 1 57 57 G H21 H 1 6.185 . . 2 . . . . . 29601 G H21 . 50342 1 94 . 1 . 1 57 57 G H22 H 1 6.185 . . 2 . . . . . 29601 G H22 . 50342 1 95 . 1 . 1 57 57 G N1 N 15 148.063 . . 1 . . . . . 29601 G N1 . 50342 1 96 . 1 . 1 57 57 G N2 N 15 72.776 . . 1 . . . . . 29601 G N2 . 50342 1 97 . 1 . 1 58 58 U H3 H 1 12.1764 . . 1 . . . . . 29602 U H3 . 50342 1 98 . 1 . 1 58 58 U N3 N 15 158.758 . . 1 . . . . . 29602 U N3 . 50342 1 99 . 1 . 1 59 59 C H41 H 1 8.333 . . 1 . . . . . 29603 C H41 . 50342 1 100 . 1 . 1 59 59 C H42 H 1 7.286 . . 1 . . . . . 29603 C H42 . 50342 1 101 . 1 . 1 59 59 C N3 N 15 196.295 . . 1 . . . . . 29603 C N3 . 50342 1 102 . 1 . 1 59 59 C N4 N 15 98.719 . . 1 . . . . . 29603 C N4 . 50342 1 103 . 1 . 1 60 60 U H3 H 1 11.7137 . . 1 . . . . . 29604 U H3 . 50342 1 104 . 1 . 1 60 60 U N3 N 15 157.572 . . 1 . . . . . 29604 U N3 . 50342 1 105 . 1 . 1 65 65 U H3 H 1 13.861 . . 1 . . . . . 29609 U H3 . 50342 1 106 . 1 . 1 65 65 U N3 N 15 162.291 . . 1 . . . . . 29609 U N3 . 50342 1 107 . 1 . 1 66 66 U H1' H 1 5.589 . . 1 . . . . . 29610 U H1' . 50342 1 108 . 1 . 1 66 66 U H3 H 1 13.1933 . . 1 . . . . . 29610 U H3 . 50342 1 109 . 1 . 1 66 66 U H5 H 1 5.033 . . 1 . . . . . 29610 U H5 . 50342 1 110 . 1 . 1 66 66 U H6 H 1 7.71033 . . 1 . . . . . 29610 U H6 . 50342 1 111 . 1 . 1 66 66 U N3 N 15 162.464 . . 1 . . . . . 29610 U N3 . 50342 1 112 . 1 . 1 67 67 G H1 H 1 12.4461 . . 1 . . . . . 29611 G H1 . 50342 1 113 . 1 . 1 67 67 G H1' H 1 5.711 . . 5 . . . . . 29611 G H1' . 50342 1 114 . 1 . 1 67 67 G N1 N 15 147.285 . . 1 . . . . . 29611 G N1 . 50342 1 115 . 1 . 1 68 68 U H3 H 1 13.5644 . . 1 . . . . . 29612 U H3 . 50342 1 116 . 1 . 1 68 68 U N1 N 15 145.164 . . 1 . . . . . 29612 U N1 . 50342 1 117 . 1 . 1 68 68 U N3 N 15 162.08 . . 1 . . . . . 29612 U N3 . 50342 1 118 . 1 . 1 69 69 G H1 H 1 12.5148 . . 1 . . . . . 29613 G H1 . 50342 1 119 . 1 . 1 69 69 G N1 N 15 147.923 . . 1 . . . . . 29613 G N1 . 50342 1 120 . 1 . 1 70 70 C H41 H 1 8.517 . . 1 . . . . . 29614 C H41 . 50342 1 121 . 1 . 1 70 70 C N3 N 15 197.326 . . 1 . . . . . 29614 C N3 . 50342 1 122 . 1 . 1 70 70 C N4 N 15 99.069 . . 1 . . . . . 29614 C N4 . 50342 1 123 . 1 . 1 72 72 C H41 H 1 8.483 . . 1 . . . . . 1 C H41 . 50342 1 124 . 1 . 1 72 72 C H42 H 1 6.878 . . 1 . . . . . 1 C H42 . 50342 1 125 . 1 . 1 72 72 C N3 N 15 197.004 . . 1 . . . . . 1 C N3 . 50342 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 38 50342 1 1 42 50342 1 1 81 50342 1 1 85 50342 1 2 39 50342 1 2 43 50342 1 2 82 50342 1 2 86 50342 1 3 40 50342 1 3 44 50342 1 3 51 50342 1 3 54 50342 1 3 57 50342 1 3 66 50342 1 3 69 50342 1 3 72 50342 1 3 83 50342 1 3 87 50342 1 4 41 50342 1 4 45 50342 1 4 53 50342 1 4 56 50342 1 4 59 50342 1 4 68 50342 1 4 71 50342 1 4 74 50342 1 4 84 50342 1 4 88 50342 1 5 52 50342 1 5 55 50342 1 5 58 50342 1 5 67 50342 1 5 70 50342 1 5 73 50342 1 6 113 50342 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50342 _Assigned_chem_shift_list.ID 2 _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 . . . 50342 2 2 NOESY[15N]-Imino . . . 50342 2 3 TROSY[15N] . . . 50342 2 4 HNN-COSY[15N] . . . 50342 2 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 . . 50342 2 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 8 8 A H1' H 1 5.711 . . 5 . . . . . 8 A H1' . 50342 2 2 . 1 . 1 31 31 U H3 H 1 10.0514 . . 5 . . . . . 31 U H3 . 50342 2 3 . 1 . 1 31 31 U N1 N 15 147.4 . . 5 . . . . . 31 U N1 . 50342 2 4 . 1 . 1 31 31 U N3 N 15 155.809 . . 5 . . . . . 31 U N3 . 50342 2 5 . 1 . 1 32 32 U H3 H 1 11.376 . . 5 . . . . . 32 U H3 . 50342 2 6 . 1 . 1 32 32 U N1 N 15 147.356 . . 5 . . . . . 32 U N1 . 50342 2 7 . 1 . 1 32 32 U N3 N 15 157.484 . . 5 . . . . . 32 U N3 . 50342 2 8 . 1 . 1 33 33 U H3 H 1 11.3444 . . 5 . . . . . 33 U H3 . 50342 2 9 . 1 . 1 33 33 U N3 N 15 158.3 . . 5 . . . . . 33 U N3 . 50342 2 10 . 1 . 1 44 44 U H3 H 1 11.3444 . . 5 . . . . . 44 U H3 . 50342 2 11 . 1 . 1 44 44 U N3 N 15 158.3 . . 5 . . . . . 44 U N3 . 50342 2 12 . 1 . 1 45 45 U H3 H 1 11.376 . . 5 . . . . . 45 U H3 . 50342 2 13 . 1 . 1 45 45 U N1 N 15 147.356 . . 5 . . . . . 45 U N1 . 50342 2 14 . 1 . 1 45 45 U N3 N 15 157.484 . . 5 . . . . . 45 U N3 . 50342 2 15 . 1 . 1 46 46 U H3 H 1 10.0514 . . 5 . . . . . 46 U H3 . 50342 2 16 . 1 . 1 46 46 U N1 N 15 147.4 . . 5 . . . . . 46 U N1 . 50342 2 17 . 1 . 1 46 46 U N3 N 15 155.809 . . 5 . . . . . 46 U N3 . 50342 2 18 . 1 . 1 67 67 G H1' H 1 5.711 . . 1 . . . . . 67 G H1' . 50342 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 50342 2 2 2 50342 2 2 5 50342 2 2 8 50342 2 2 10 50342 2 2 12 50342 2 2 15 50342 2 3 3 50342 2 3 6 50342 2 3 13 50342 2 3 16 50342 2 4 4 50342 2 4 7 50342 2 4 9 50342 2 4 11 50342 2 4 14 50342 2 4 17 50342 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50342 _Assigned_chem_shift_list.ID 3 _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 . . . 50342 3 2 NOESY[15N]-Imino . . . 50342 3 3 TROSY[15N] . . . 50342 3 4 HNN-COSY[15N] . . . 50342 3 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 . . 50342 3 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 8 8 A H1' H 1 5.866 . . 5 . . . . . 29552 A H1' . 50342 3 2 . 1 . 1 67 67 G H1' H 1 5.866 . . 5 . . . . . 29611 G H1' . 50342 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 50342 3 2 2 50342 3 stop_ save_