################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17697 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 JR HMBC' . . . 17697 1 2 '2D 1H-1H JR NOESY' . . . 17697 1 3 '2D 1H-1H NOESY' . . . 17697 1 4 '2D 1H-1H COSY' . . . 17697 1 5 '2D 1H-1H TOCSY' . . . 17697 1 6 '2D 1H-13C HSQC' . . . 17697 1 8 15N-filtered . . . 17697 1 9 D-labeled . . . 17697 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 . 2 1 1 1 DG H1 H 1 11.131 0.010 . 1 . . . B 1 DG H1 . 17697 1 2 . 2 1 1 1 DG H1' H 1 6.081 0.010 . 1 . . . B 1 DG H1' . 17697 1 3 . 2 1 1 1 DG H2' H 1 2.266 0.010 . 1 . . . B 1 DG H2' . 17697 1 4 . 2 1 1 1 DG H2'' H 1 2.811 0.010 . 1 . . . B 1 DG H2'' . 17697 1 5 . 2 1 1 1 DG H3' H 1 4.874 0.010 . 1 . . . B 1 DG H3' . 17697 1 6 . 2 1 1 1 DG H4' H 1 4.367 0.010 . 1 . . . B 1 DG H4' . 17697 1 7 . 2 1 1 1 DG H5' H 1 3.948 0.010 . 1 . . . B 1 DG H5' . 17697 1 8 . 2 1 1 1 DG H5'' H 1 3.948 0.010 . 1 . . . B 1 DG H5'' . 17697 1 9 . 2 1 1 1 DG H8 H 1 7.886 0.010 . 1 . . . B 1 DG H8 . 17697 1 10 . 2 1 2 2 DI H1 H 1 13.859 0.010 . 1 . . . B 2 DI H1 . 17697 1 11 . 2 1 2 2 DI H1' H 1 6.437 0.010 . 1 . . . B 2 DI H1' . 17697 1 12 . 2 1 2 2 DI H2 H 1 7.719 0.010 . 1 . . . B 2 DI H2 . 17697 1 13 . 2 1 2 2 DI H2' H 1 2.791 0.010 . 1 . . . B 2 DI H2' . 17697 1 14 . 2 1 2 2 DI H2'' H 1 3.180 0.010 . 1 . . . B 2 DI H2'' . 17697 1 15 . 2 1 2 2 DI H3' H 1 5.103 0.010 . 1 . . . B 2 DI H3' . 17697 1 16 . 2 1 2 2 DI H4' H 1 4.658 0.010 . 1 . . . B 2 DI H4' . 17697 1 17 . 2 1 2 2 DI H8 H 1 8.246 0.010 . 1 . . . B 2 DI H8 . 17697 1 18 . 2 1 3 3 DG H1 H 1 11.210 0.010 . 1 . . . B 3 DG H1 . 17697 1 19 . 2 1 3 3 DG H1' H 1 6.203 0.010 . 1 . . . B 3 DG H1' . 17697 1 20 . 2 1 3 3 DG H2' H 1 2.517 0.010 . 1 . . . B 3 DG H2' . 17697 1 21 . 2 1 3 3 DG H2'' H 1 2.400 0.010 . 1 . . . B 3 DG H2'' . 17697 1 22 . 2 1 3 3 DG H3' H 1 5.106 0.010 . 1 . . . B 3 DG H3' . 17697 1 23 . 2 1 3 3 DG H4' H 1 4.467 0.010 . 1 . . . B 3 DG H4' . 17697 1 24 . 2 1 3 3 DG H8 H 1 7.591 0.010 . 1 . . . B 3 DG H8 . 17697 1 25 . 2 1 4 4 DT H1' H 1 6.556 0.010 . 1 . . . B 4 DT H1' . 17697 1 26 . 2 1 4 4 DT H2' H 1 2.518 0.010 . 1 . . . B 4 DT H2' . 17697 1 27 . 2 1 4 4 DT H2'' H 1 2.742 0.010 . 1 . . . B 4 DT H2'' . 17697 1 28 . 2 1 4 4 DT H3' H 1 5.080 0.010 . 1 . . . B 4 DT H3' . 17697 1 29 . 2 1 4 4 DT H4' H 1 4.620 0.010 . 1 . . . B 4 DT H4' . 17697 1 30 . 2 1 4 4 DT H6 H 1 7.878 0.010 . 1 . . . B 4 DT H6 . 17697 1 31 . 2 1 4 4 DT H71 H 1 1.991 0.010 . 1 . . . B 4 DT H71 . 17697 1 32 . 2 1 4 4 DT H72 H 1 1.991 0.010 . 1 . . . B 4 DT H72 . 17697 1 33 . 2 1 4 4 DT H73 H 1 1.991 0.010 . 1 . . . B 4 DT H73 . 17697 1 34 . 2 1 5 5 DG H1 H 1 11.182 0.010 . 1 . . . B 5 DG H1 . 17697 1 35 . 2 1 5 5 DG H1' H 1 6.218 0.010 . 1 . . . B 5 DG H1' . 17697 1 36 . 2 1 5 5 DG H2' H 1 2.528 0.010 . 1 . . . B 5 DG H2' . 17697 1 37 . 2 1 5 5 DG H2'' H 1 2.851 0.010 . 1 . . . B 5 DG H2'' . 17697 1 38 . 2 1 5 5 DG H3' H 1 5.180 0.010 . 1 . . . B 5 DG H3' . 17697 1 39 . 2 1 5 5 DG H4' H 1 4.518 0.010 . 1 . . . B 5 DG H4' . 17697 1 40 . 2 1 5 5 DG H8 H 1 7.898 0.010 . 1 . . . B 5 DG H8 . 17697 1 41 . 2 1 6 6 DG H1 H 1 11.336 0.010 . 1 . . . B 6 DG H1 . 17697 1 42 . 2 1 6 6 DG H1' H 1 6.054 0.010 . 1 . . . B 6 DG H1' . 17697 1 43 . 2 1 6 6 DG H2' H 1 2.614 0.010 . 1 . . . B 6 DG H2' . 17697 1 44 . 2 1 6 6 DG H2'' H 1 2.798 0.010 . 1 . . . B 6 DG H2'' . 17697 1 45 . 2 1 6 6 DG H3' H 1 5.056 0.010 . 1 . . . B 6 DG H3' . 17697 1 46 . 2 1 6 6 DG H4' H 1 4.536 0.010 . 1 . . . B 6 DG H4' . 17697 1 47 . 2 1 6 6 DG H8 H 1 7.693 0.010 . 1 . . . B 6 DG H8 . 17697 1 48 . 2 1 7 7 DG H1 H 1 11.123 0.010 . 1 . . . B 7 DG H1 . 17697 1 49 . 2 1 7 7 DG H1' H 1 6.391 0.010 . 1 . . . B 7 DG H1' . 17697 1 50 . 2 1 7 7 DG H2' H 1 2.664 0.010 . 1 . . . B 7 DG H2' . 17697 1 51 . 2 1 7 7 DG H2'' H 1 2.528 0.010 . 1 . . . B 7 DG H2'' . 17697 1 52 . 2 1 7 7 DG H3' H 1 5.097 0.010 . 1 . . . B 7 DG H3' . 17697 1 53 . 2 1 7 7 DG H4' H 1 4.634 0.010 . 1 . . . B 7 DG H4' . 17697 1 54 . 2 1 7 7 DG H8 H 1 7.756 0.010 . 1 . . . B 7 DG H8 . 17697 1 55 . 2 1 8 8 DT H1' H 1 6.541 0.010 . 1 . . . B 8 DT H1' . 17697 1 56 . 2 1 8 8 DT H2' H 1 2.493 0.010 . 1 . . . B 8 DT H2' . 17697 1 57 . 2 1 8 8 DT H2'' H 1 2.732 0.010 . 1 . . . B 8 DT H2'' . 17697 1 58 . 2 1 8 8 DT H3' H 1 5.106 0.010 . 1 . . . B 8 DT H3' . 17697 1 59 . 2 1 8 8 DT H4' H 1 4.579 0.010 . 1 . . . B 8 DT H4' . 17697 1 60 . 2 1 8 8 DT H6 H 1 7.844 0.010 . 1 . . . B 8 DT H6 . 17697 1 61 . 2 1 8 8 DT H71 H 1 1.990 0.010 . 1 . . . B 8 DT H71 . 17697 1 62 . 2 1 8 8 DT H72 H 1 1.990 0.010 . 1 . . . B 8 DT H72 . 17697 1 63 . 2 1 8 8 DT H73 H 1 1.990 0.010 . 1 . . . B 8 DT H73 . 17697 1 64 . 2 1 9 9 DG H1 H 1 11.281 0.010 . 1 . . . B 9 DG H1 . 17697 1 65 . 2 1 9 9 DG H1' H 1 6.209 0.010 . 1 . . . B 9 DG H1' . 17697 1 66 . 2 1 9 9 DG H2' H 1 2.164 0.010 . 1 . . . B 9 DG H2' . 17697 1 67 . 2 1 9 9 DG H2'' H 1 2.790 0.010 . 1 . . . B 9 DG H2'' . 17697 1 68 . 2 1 9 9 DG H3' H 1 5.169 0.010 . 1 . . . B 9 DG H3' . 17697 1 69 . 2 1 9 9 DG H4' H 1 4.552 0.010 . 1 . . . B 9 DG H4' . 17697 1 70 . 2 1 9 9 DG H8 H 1 7.853 0.010 . 1 . . . B 9 DG H8 . 17697 1 71 . 2 1 10 10 DG H1 H 1 11.182 0.010 . 1 . . . B 10 DG H1 . 17697 1 72 . 2 1 10 10 DG H1' H 1 6.093 0.010 . 1 . . . B 10 DG H1' . 17697 1 73 . 2 1 10 10 DG H2' H 1 2.573 0.010 . 1 . . . B 10 DG H2' . 17697 1 74 . 2 1 10 10 DG H2'' H 1 2.904 0.010 . 1 . . . B 10 DG H2'' . 17697 1 75 . 2 1 10 10 DG H3' H 1 5.064 0.010 . 1 . . . B 10 DG H3' . 17697 1 76 . 2 1 10 10 DG H4' H 1 4.565 0.010 . 1 . . . B 10 DG H4' . 17697 1 77 . 2 1 10 10 DG H8 H 1 7.752 0.010 . 1 . . . B 10 DG H8 . 17697 1 78 . 2 1 11 11 DG H1 H 1 10.973 0.010 . 1 . . . B 11 DG H1 . 17697 1 79 . 2 1 11 11 DG H1' H 1 6.395 0.010 . 1 . . . B 11 DG H1' . 17697 1 80 . 2 1 11 11 DG H2' H 1 2.700 0.010 . 1 . . . B 11 DG H2' . 17697 1 81 . 2 1 11 11 DG H2'' H 1 2.512 0.010 . 1 . . . B 11 DG H2'' . 17697 1 82 . 2 1 11 11 DG H3' H 1 5.108 0.010 . 1 . . . B 11 DG H3' . 17697 1 83 . 2 1 11 11 DG H4' H 1 4.605 0.010 . 1 . . . B 11 DG H4' . 17697 1 84 . 2 1 11 11 DG H8 H 1 7.769 0.010 . 1 . . . B 11 DG H8 . 17697 1 85 . 2 1 12 12 DT H1' H 1 6.531 0.010 . 1 . . . B 12 DT H1' . 17697 1 86 . 2 1 12 12 DT H2' H 1 2.502 0.010 . 1 . . . B 12 DT H2' . 17697 1 87 . 2 1 12 12 DT H2'' H 1 2.736 0.010 . 1 . . . B 12 DT H2'' . 17697 1 88 . 2 1 12 12 DT H3' H 1 5.097 0.010 . 1 . . . B 12 DT H3' . 17697 1 89 . 2 1 12 12 DT H4' H 1 4.548 0.010 . 1 . . . B 12 DT H4' . 17697 1 90 . 2 1 12 12 DT H6 H 1 7.836 0.010 . 1 . . . B 12 DT H6 . 17697 1 91 . 2 1 12 12 DT H71 H 1 1.986 0.010 . 1 . . . B 12 DT H71 . 17697 1 92 . 2 1 12 12 DT H72 H 1 1.986 0.010 . 1 . . . B 12 DT H72 . 17697 1 93 . 2 1 12 12 DT H73 H 1 1.986 0.010 . 1 . . . B 12 DT H73 . 17697 1 94 . 2 1 13 13 DG H1 H 1 10.988 0.010 . 1 . . . B 13 DG H1 . 17697 1 95 . 2 1 13 13 DG H1' H 1 6.250 0.010 . 1 . . . B 13 DG H1' . 17697 1 96 . 2 1 13 13 DG H2' H 1 2.192 0.010 . 1 . . . B 13 DG H2' . 17697 1 97 . 2 1 13 13 DG H2'' H 1 2.741 0.010 . 1 . . . B 13 DG H2'' . 17697 1 98 . 2 1 13 13 DG H3' H 1 5.159 0.010 . 1 . . . B 13 DG H3' . 17697 1 99 . 2 1 13 13 DG H4' H 1 4.555 0.010 . 1 . . . B 13 DG H4' . 17697 1 100 . 2 1 13 13 DG H8 H 1 7.856 0.010 . 1 . . . B 13 DG H8 . 17697 1 101 . 2 1 14 14 DG H1 H 1 11.529 0.010 . 1 . . . B 14 DG H1 . 17697 1 102 . 2 1 14 14 DG H1' H 1 5.985 0.010 . 1 . . . B 14 DG H1' . 17697 1 103 . 2 1 14 14 DG H2' H 1 2.662 0.010 . 1 . . . B 14 DG H2' . 17697 1 104 . 2 1 14 14 DG H2'' H 1 2.778 0.010 . 1 . . . B 14 DG H2'' . 17697 1 105 . 2 1 14 14 DG H3' H 1 5.066 0.010 . 1 . . . B 14 DG H3' . 17697 1 106 . 2 1 14 14 DG H4' H 1 4.526 0.010 . 1 . . . B 14 DG H4' . 17697 1 107 . 2 1 14 14 DG H8 H 1 7.740 0.010 . 1 . . . B 14 DG H8 . 17697 1 108 . 2 1 15 15 DG H1 H 1 11.131 0.010 . 1 . . . B 15 DG H1 . 17697 1 109 . 2 1 15 15 DG H1' H 1 6.135 0.010 . 1 . . . B 15 DG H1' . 17697 1 110 . 2 1 15 15 DG H2' H 1 2.584 0.010 . 1 . . . B 15 DG H2' . 17697 1 111 . 2 1 15 15 DG H2'' H 1 2.733 0.010 . 1 . . . B 15 DG H2'' . 17697 1 112 . 2 1 15 15 DG H3' H 1 4.938 0.010 . 1 . . . B 15 DG H3' . 17697 1 113 . 2 1 15 15 DG H4' H 1 4.472 0.010 . 1 . . . B 15 DG H4' . 17697 1 114 . 2 1 15 15 DG H5' H 1 4.286 0.010 . 1 . . . B 15 DG H5' . 17697 1 115 . 2 1 15 15 DG H5'' H 1 4.201 0.010 . 1 . . . B 15 DG H5'' . 17697 1 116 . 2 1 15 15 DG H8 H 1 7.640 0.010 . 1 . . . B 15 DG H8 . 17697 1 117 . 2 1 16 16 DT H1' H 1 5.871 0.010 . 1 . . . B 16 DT H1' . 17697 1 118 . 2 1 16 16 DT H2' H 1 2.040 0.010 . 1 . . . B 16 DT H2' . 17697 1 119 . 2 1 16 16 DT H2'' H 1 2.040 0.010 . 1 . . . B 16 DT H2'' . 17697 1 120 . 2 1 16 16 DT H3' H 1 4.405 0.010 . 1 . . . B 16 DT H3' . 17697 1 121 . 2 1 16 16 DT H4' H 1 3.928 0.010 . 1 . . . B 16 DT H4' . 17697 1 122 . 2 1 16 16 DT H5' H 1 4.245 0.010 . 1 . . . B 16 DT H5' . 17697 1 123 . 2 1 16 16 DT H5'' H 1 4.041 0.010 . 1 . . . B 16 DT H5'' . 17697 1 124 . 2 1 16 16 DT H6 H 1 7.078 0.010 . 1 . . . B 16 DT H6 . 17697 1 125 . 2 1 16 16 DT H71 H 1 1.477 0.010 . 1 . . . B 16 DT H71 . 17697 1 126 . 2 1 16 16 DT H72 H 1 1.477 0.010 . 1 . . . B 16 DT H72 . 17697 1 127 . 2 1 16 16 DT H73 H 1 1.477 0.010 . 1 . . . B 16 DT H73 . 17697 1 stop_ save_