################################### # 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 30698 _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 'D2O 2D 1H-1H NOESY' . . . 30698 1 2 'H2O 2D 1H-1H NOESY' . . . 30698 1 3 'D2O 2D DQF-COSY' . . . 30698 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 C H1' H 1 5.609 0.003 . . . 5 . . A 1 C H1' . 30698 1 2 . 1 . 1 1 1 C H2' H 1 4.480 0.001 . . . 2 . . A 1 C H2' . 30698 1 3 . 1 . 1 1 1 C H3' H 1 4.562 0.000 . . . 2 . . A 1 C H3' . 30698 1 4 . 1 . 1 1 1 C H4' H 1 4.401 0.000 . . . 1 . . A 1 C H4' . 30698 1 5 . 1 . 1 1 1 C H5 H 1 6.082 0.001 . . . 2 . . A 1 C H5 . 30698 1 6 . 1 . 1 1 1 C H6 H 1 8.211 0.000 . . . 3 . . A 1 C H6 . 30698 1 7 . 1 . 1 2 2 C H1' H 1 5.674 0.001 . . . 3 . . A 2 C H1' . 30698 1 8 . 1 . 1 2 2 C H2' H 1 4.692 0.001 . . . 3 . . A 2 C H2' . 30698 1 9 . 1 . 1 2 2 C H3' H 1 4.484 0.000 . . . 1 . . A 2 C H3' . 30698 1 10 . 1 . 1 2 2 C H5 H 1 5.668 0.003 . . . 2 . . A 2 C H5 . 30698 1 11 . 1 . 1 2 2 C H6 H 1 8.060 0.002 . . . 5 . . A 2 C H6 . 30698 1 12 . 1 . 1 3 3 G H1' H 1 5.811 0.000 . . . 4 . . A 3 G H1' . 30698 1 13 . 1 . 1 3 3 G H2' H 1 4.639 0.003 . . . 3 . . A 3 G H2' . 30698 1 14 . 1 . 1 3 3 G H3' H 1 4.578 0.000 . . . 1 . . A 3 G H3' . 30698 1 15 . 1 . 1 3 3 G H8 H 1 7.709 0.001 . . . 3 . . A 3 G H8 . 30698 1 16 . 1 . 1 4 4 G H1' H 1 5.809 0.002 . . . 7 . . A 4 G H1' . 30698 1 17 . 1 . 1 4 4 G H2' H 1 4.622 0.000 . . . 2 . . A 4 G H2' . 30698 1 18 . 1 . 1 4 4 G H3' H 1 4.546 0.000 . . . 1 . . A 4 G H3' . 30698 1 19 . 1 . 1 4 4 G H8 H 1 7.309 0.008 . . . 4 . . A 4 G H8 . 30698 1 20 . 1 . 1 5 5 C H1' H 1 5.670 0.006 . . . 3 . . A 5 C H1' . 30698 1 21 . 1 . 1 5 5 C H2' H 1 4.534 0.000 . . . 1 . . A 5 C H2' . 30698 1 22 . 1 . 1 5 5 C H3' H 1 4.246 0.005 . . . 5 . . A 5 C H3' . 30698 1 23 . 1 . 1 5 5 C H5 H 1 5.404 0.001 . . . 3 . . A 5 C H5 . 30698 1 24 . 1 . 1 5 5 C H6 H 1 7.558 0.004 . . . 9 . . A 5 C H6 . 30698 1 25 . 1 . 1 6 6 A H1' H 1 6.104 0.012 . . . 3 . . A 6 A H1' . 30698 1 26 . 1 . 1 6 6 A H2' H 1 4.560 0.000 . . . 1 . . A 6 A H2' . 30698 1 27 . 1 . 1 6 6 A H5' H 1 4.116 0.000 . . . 1 . . A 6 A H5' . 30698 1 28 . 1 . 1 6 6 A H8 H 1 8.361 0.009 . . . 3 . . A 6 A H8 . 30698 1 29 . 1 . 1 7 7 G H1' H 1 5.745 0.005 . . . 2 . . A 7 G H1' . 30698 1 30 . 1 . 1 7 7 G H2' H 1 4.709 0.000 . . . 1 . . A 7 G H2' . 30698 1 31 . 1 . 1 7 7 G H3' H 1 4.572 0.000 . . . 1 . . A 7 G H3' . 30698 1 32 . 1 . 1 7 7 G H8 H 1 7.817 0.001 . . . 3 . . A 7 G H8 . 30698 1 33 . 1 . 1 8 8 U H1' H 1 5.648 0.003 . . . 3 . . A 8 U H1' . 30698 1 34 . 1 . 1 8 8 U H2' H 1 4.743 0.003 . . . 4 . . A 8 U H2' . 30698 1 35 . 1 . 1 8 8 U H5 H 1 5.104 0.004 . . . 2 . . A 8 U H5 . 30698 1 36 . 1 . 1 8 8 U H6 H 1 7.843 0.003 . . . 8 . . A 8 U H6 . 30698 1 37 . 1 . 1 9 9 G H1' H 1 5.856 0.003 . . . 5 . . A 9 G H1' . 30698 1 38 . 1 . 1 9 9 G H2' H 1 4.505 0.005 . . . 2 . . A 9 G H2' . 30698 1 39 . 1 . 1 9 9 G H3' H 1 4.594 0.000 . . . 1 . . A 9 G H3' . 30698 1 40 . 1 . 1 9 9 G H8 H 1 7.749 0.001 . . . 2 . . A 9 G H8 . 30698 1 41 . 1 . 1 10 10 U H1' H 1 5.503 0.002 . . . 4 . . A 10 U H1' . 30698 1 42 . 1 . 1 10 10 U H2' H 1 4.357 0.000 . . . 1 . . A 10 U H2' . 30698 1 43 . 1 . 1 10 10 U H3' H 1 4.527 0.000 . . . 1 . . A 10 U H3' . 30698 1 44 . 1 . 1 10 10 U H4' H 1 4.427 0.000 . . . 1 . . A 10 U H4' . 30698 1 45 . 1 . 1 10 10 U H5 H 1 5.179 0.008 . . . 2 . . A 10 U H5 . 30698 1 46 . 1 . 1 10 10 U H6 H 1 7.725 0.001 . . . 3 . . A 10 U H6 . 30698 1 47 . 1 . 1 11 11 G H1' H 1 5.905 0.001 . . . 3 . . A 11 G H1' . 30698 1 48 . 1 . 1 11 11 G H2' H 1 4.090 0.000 . . . 2 . . A 11 G H2' . 30698 1 49 . 1 . 1 11 11 G H8 H 1 7.727 0.001 . . . 2 . . A 11 G H8 . 30698 1 50 . 2 . 2 1 1 C H1' H 1 5.540 0.002 . . . 5 . . B 12 C H1' . 30698 1 51 . 2 . 2 1 1 C H2' H 1 4.553 0.002 . . . 2 . . B 12 C H2' . 30698 1 52 . 2 . 2 1 1 C H3' H 1 4.631 0.000 . . . 2 . . B 12 C H3' . 30698 1 53 . 2 . 2 1 1 C H4' H 1 4.396 0.000 . . . 1 . . B 12 C H4' . 30698 1 54 . 2 . 2 1 1 C H5 H 1 6.025 0.000 . . . 1 . . B 12 C H5 . 30698 1 55 . 2 . 2 1 1 C H6 H 1 8.161 0.000 . . . 2 . . B 12 C H6 . 30698 1 56 . 2 . 2 2 2 A H1' H 1 6.029 0.001 . . . 5 . . B 13 A H1' . 30698 1 57 . 2 . 2 2 2 A H2 H 1 7.581 0.000 . . . 2 . . B 13 A H2 . 30698 1 58 . 2 . 2 2 2 A H2' H 1 4.588 0.002 . . . 3 . . B 13 A H2' . 30698 1 59 . 2 . 2 2 2 A H3' H 1 4.896 0.001 . . . 4 . . B 13 A H3' . 30698 1 60 . 2 . 2 2 2 A H8 H 1 8.342 0.002 . . . 6 . . B 13 A H8 . 30698 1 61 . 2 . 2 3 3 C H1' H 1 5.486 0.004 . . . 4 . . B 14 C H1' . 30698 1 62 . 2 . 2 3 3 C H2' H 1 4.310 0.001 . . . 2 . . B 14 C H2' . 30698 1 63 . 2 . 2 3 3 C H3' H 1 4.587 0.000 . . . 1 . . B 14 C H3' . 30698 1 64 . 2 . 2 3 3 C H5 H 1 5.290 0.002 . . . 4 . . B 14 C H5 . 30698 1 65 . 2 . 2 3 3 C H6 H 1 7.715 0.003 . . . 5 . . B 14 C H6 . 30698 1 66 . 2 . 2 4 4 A H1' H 1 5.983 0.002 . . . 6 . . B 15 A H1' . 30698 1 67 . 2 . 2 4 4 A H2 H 1 7.482 0.002 . . . 4 . . B 15 A H2 . 30698 1 68 . 2 . 2 4 4 A H2' H 1 4.532 0.000 . . . 1 . . B 15 A H2' . 30698 1 69 . 2 . 2 4 4 A H3' H 1 4.421 0.000 . . . 1 . . B 15 A H3' . 30698 1 70 . 2 . 2 4 4 A H8 H 1 8.096 0.004 . . . 3 . . B 15 A H8 . 30698 1 71 . 2 . 2 5 5 C H1' H 1 5.479 0.006 . . . 6 . . B 16 C H1' . 30698 1 72 . 2 . 2 5 5 C H2' H 1 4.312 0.003 . . . 2 . . B 16 C H2' . 30698 1 73 . 2 . 2 5 5 C H3' H 1 4.477 0.000 . . . 1 . . B 16 C H3' . 30698 1 74 . 2 . 2 5 5 C H5 H 1 5.329 0.000 . . . 3 . . B 16 C H5 . 30698 1 75 . 2 . 2 5 5 C H6 H 1 7.416 0.003 . . . 6 . . B 16 C H6 . 30698 1 76 . 2 . 2 6 6 G H1' H 1 5.720 0.006 . . . 6 . . B 17 G H1' . 30698 1 77 . 2 . 2 6 6 G H2' H 1 4.614 0.002 . . . 2 . . B 17 G H2' . 30698 1 78 . 2 . 2 6 6 G H3' H 1 4.538 0.000 . . . 1 . . B 17 G H3' . 30698 1 79 . 2 . 2 6 6 G H8 H 1 7.585 0.005 . . . 7 . . B 17 G H8 . 30698 1 80 . 2 . 2 7 7 U H1' H 1 5.434 0.004 . . . 8 . . B 18 U H1' . 30698 1 81 . 2 . 2 7 7 U H2' H 1 4.112 0.003 . . . 4 . . B 18 U H2' . 30698 1 82 . 2 . 2 7 7 U H3' H 1 4.557 0.008 . . . 3 . . B 18 U H3' . 30698 1 83 . 2 . 2 7 7 U H4' H 1 4.409 0.000 . . . 1 . . B 18 U H4' . 30698 1 84 . 2 . 2 7 7 U H5 H 1 5.524 0.000 . . . 2 . . B 18 U H5 . 30698 1 85 . 2 . 2 7 7 U H6 H 1 7.921 0.003 . . . 9 . . B 18 U H6 . 30698 1 86 . 2 . 2 8 8 C H1' H 1 5.673 0.000 . . . 1 . . B 19 C H1' . 30698 1 87 . 2 . 2 8 8 C H3' H 1 4.382 0.000 . . . 1 . . B 19 C H3' . 30698 1 88 . 2 . 2 8 8 C H5 H 1 5.643 0.002 . . . 2 . . B 19 C H5 . 30698 1 89 . 2 . 2 8 8 C H6 H 1 8.021 0.001 . . . 7 . . B 19 C H6 . 30698 1 90 . 2 . 2 9 9 G H1' H 1 5.659 0.002 . . . 4 . . B 20 G H1' . 30698 1 91 . 2 . 2 9 9 G H2' H 1 4.562 0.002 . . . 2 . . B 20 G H2' . 30698 1 92 . 2 . 2 9 9 G H3' H 1 4.492 0.000 . . . 1 . . B 20 G H3' . 30698 1 93 . 2 . 2 9 9 G H8 H 1 7.498 0.000 . . . 1 . . B 20 G H8 . 30698 1 94 . 2 . 2 10 10 G H1' H 1 5.867 0.001 . . . 3 . . B 21 G H1' . 30698 1 95 . 2 . 2 10 10 G H2' H 1 4.059 0.000 . . . 2 . . B 21 G H2' . 30698 1 96 . 2 . 2 10 10 G H4' H 1 4.246 0.001 . . . 2 . . B 21 G H4' . 30698 1 97 . 2 . 2 10 10 G H8 H 1 7.375 0.001 . . . 5 . . B 21 G H8 . 30698 1 98 . 3 . 3 1 1 QSV H2 H 1 8.044 0.000 . . . 1 . . A 101 QSV H2 . 30698 1 99 . 3 . 3 1 1 QSV H2' H 1 8.050 0.000 . . . 1 . . A 101 QSV H2' . 30698 1 100 . 3 . 3 1 1 QSV H4 H 1 8.118 0.005 . . . 3 . . A 101 QSV H4 . 30698 1 101 . 3 . 3 1 1 QSV H4' H 1 8.117 0.005 . . . 3 . . A 101 QSV H4' . 30698 1 102 . 3 . 3 1 1 QSV H5 H 1 7.957 0.003 . . . 2 . . A 101 QSV H5 . 30698 1 103 . 3 . 3 1 1 QSV H5' H 1 7.949 0.003 . . . 2 . . A 101 QSV H5' . 30698 1 104 . 3 . 3 1 1 QSV H71 H 1 2.097 0.009 . . . 11 . . A 101 QSV H71 . 30698 1 105 . 3 . 3 1 1 QSV H74 H 1 1.984 0.011 . . . 4 . . A 101 QSV H74 . 30698 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 30698 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 'D2O 2D 1H-1H NOESY' . . . 30698 2 2 'H2O 2D 1H-1H NOESY' . . . 30698 2 3 'D2O 2D DQF-COSY' . . . 30698 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 4 4 G H1' H 1 5.725 0.001 . . . 3 . . A 4 G H1' . 30698 2 2 . 1 . 1 4 4 G H8 H 1 7.178 0.003 . . . 3 . . A 4 G H8 . 30698 2 3 . 1 . 1 5 5 C H1' H 1 5.539 0.002 . . . 3 . . A 5 C H1' . 30698 2 4 . 1 . 1 5 5 C H5 H 1 5.201 0.005 . . . 3 . . A 5 C H5 . 30698 2 5 . 1 . 1 5 5 C H6 H 1 7.452 0.003 . . . 4 . . A 5 C H6 . 30698 2 6 . 1 . 1 6 6 A H1' H 1 5.931 0.004 . . . 2 . . A 6 A H1' . 30698 2 7 . 1 . 1 7 7 G H1' H 1 5.795 0.002 . . . 2 . . A 7 G H1' . 30698 2 8 . 1 . 1 7 7 G H8 H 1 7.368 0.000 . . . 1 . . A 7 G H8 . 30698 2 9 . 1 . 1 8 8 U H5 H 1 4.997 0.002 . . . 2 . . A 8 U H5 . 30698 2 10 . 2 . 2 5 5 C H1' H 1 5.731 0.004 . . . 3 . . B 16 C H1' . 30698 2 11 . 2 . 2 5 5 C H2' H 1 4.345 0.003 . . . 3 . . B 16 C H2' . 30698 2 12 . 2 . 2 5 5 C H5 H 1 5.185 0.001 . . . 2 . . B 16 C H5 . 30698 2 13 . 2 . 2 5 5 C H6 H 1 7.540 0.004 . . . 2 . . B 16 C H6 . 30698 2 14 . 2 . 2 6 6 G H1' H 1 5.293 0.003 . . . 3 . . B 17 G H1' . 30698 2 15 . 2 . 2 6 6 G H8 H 1 7.276 0.001 . . . 3 . . B 17 G H8 . 30698 2 16 . 2 . 2 7 7 U H1' H 1 5.355 0.037 . . . 6 . . B 18 U H1' . 30698 2 17 . 2 . 2 7 7 U H2' H 1 4.067 0.004 . . . 4 . . B 18 U H2' . 30698 2 18 . 2 . 2 7 7 U H5 H 1 5.228 0.003 . . . 3 . . B 18 U H5 . 30698 2 19 . 2 . 2 7 7 U H6 H 1 7.739 0.002 . . . 4 . . B 18 U H6 . 30698 2 20 . 2 . 2 8 8 C H5 H 1 5.574 0.003 . . . 2 . . B 19 C H5 . 30698 2 21 . 2 . 2 8 8 C H6 H 1 7.976 0.003 . . . 5 . . B 19 C H6 . 30698 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 30698 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 'D2O 2D 1H-1H NOESY' . . . 30698 3 2 'H2O 2D 1H-1H NOESY' . . . 30698 3 3 'D2O 2D DQF-COSY' . . . 30698 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 1 1 C H41 H 1 7.216 0.003 . . . 3 . . A 1 C H41 . 30698 3 2 . 1 . 1 1 1 C H42 H 1 8.250 0.000 . . . 2 . . A 1 C H42 . 30698 3 3 . 1 . 1 2 2 C H41 H 1 6.891 0.010 . . . 2 . . A 2 C H41 . 30698 3 4 . 1 . 1 2 2 C H42 H 1 8.457 0.004 . . . 2 . . A 2 C H42 . 30698 3 5 . 1 . 1 3 3 G H1 H 1 12.444 0.011 . . . 3 . . A 3 G H1 . 30698 3 6 . 1 . 1 4 4 G H1 H 1 12.246 0.014 . . . 6 . . A 4 G H1 . 30698 3 7 . 1 . 1 5 5 C H41 H 1 6.787 0.003 . . . 2 . . A 5 C H41 . 30698 3 8 . 1 . 1 5 5 C H42 H 1 8.338 0.002 . . . 2 . . A 5 C H42 . 30698 3 9 . 1 . 1 7 7 G H1 H 1 12.747 0.003 . . . 2 . . A 7 G H1 . 30698 3 10 . 1 . 1 8 8 U H3 H 1 13.639 0.000 . . . 2 . . A 8 U H3 . 30698 3 11 . 1 . 1 9 9 G H1 H 1 12.611 0.000 . . . 1 . . A 9 G H1 . 30698 3 12 . 1 . 1 10 10 U H3 H 1 13.999 0.000 . . . 1 . . A 10 U H3 . 30698 3 13 . 2 . 2 1 1 C H41 H 1 7.092 0.002 . . . 2 . . B 12 C H41 . 30698 3 14 . 2 . 2 1 1 C H42 H 1 8.343 0.000 . . . 1 . . B 12 C H42 . 30698 3 15 . 2 . 2 3 3 C H41 H 1 6.864 0.001 . . . 2 . . B 14 C H41 . 30698 3 16 . 2 . 2 3 3 C H42 H 1 8.267 0.002 . . . 3 . . B 14 C H42 . 30698 3 17 . 2 . 2 5 5 C H41 H 1 6.845 0.041 . . . 3 . . B 16 C H41 . 30698 3 18 . 2 . 2 5 5 C H42 H 1 8.064 0.010 . . . 4 . . B 16 C H42 . 30698 3 19 . 2 . 2 6 6 G H1 H 1 13.013 0.008 . . . 5 . . B 17 G H1 . 30698 3 20 . 2 . 2 7 7 U H3 H 1 11.502 0.005 . . . 2 . . B 18 U H3 . 30698 3 21 . 2 . 2 8 8 C H41 H 1 6.683 0.006 . . . 5 . . B 19 C H41 . 30698 3 22 . 2 . 2 8 8 C H42 H 1 8.332 0.007 . . . 4 . . B 19 C H42 . 30698 3 23 . 2 . 2 10 10 G H1 H 1 13.400 0.001 . . . 2 . . B 21 G H1 . 30698 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 30698 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 'D2O 2D 1H-1H NOESY' . . . 30698 4 2 'H2O 2D 1H-1H NOESY' . . . 30698 4 3 'D2O 2D DQF-COSY' . . . 30698 4 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 4 4 G H1 H 1 12.006 0.003 . . . 5 . . A 4 G H1 . 30698 4 2 . 1 . 1 5 5 C H41 H 1 6.828 0.000 . . . 1 . . A 5 C H41 . 30698 4 3 . 1 . 1 5 5 C H42 H 1 8.270 0.000 . . . 1 . . A 5 C H42 . 30698 4 4 . 1 . 1 7 7 G H1 H 1 11.872 0.007 . . . 3 . . A 7 G H1 . 30698 4 5 . 1 . 1 8 8 U H3 H 1 13.774 0.001 . . . 2 . . A 8 U H3 . 30698 4 6 . 2 . 2 6 6 G H1 H 1 12.172 0.017 . . . 3 . . B 17 G H1 . 30698 4 7 . 2 . 2 7 7 U H3 H 1 11.199 0.010 . . . 2 . . B 18 U H3 . 30698 4 stop_ save_