################################### # 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 34162 _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 $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 '2D 1H-1H NOESY' . . . 34162 1 2 '2D 1H-1H TOCSY' . . . 34162 1 3 '2D DQF-COSY' . . . 34162 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.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 THM H1' H 1 6.47 0.00 . 1 . . . . A 1 THM H1' . 34162 1 2 . 1 1 1 1 THM H2'1 H 1 2.35 0.01 . . . . . . A 1 THM H2'1 . 34162 1 3 . 1 1 1 1 THM H2'2 H 1 2.53 0.00 . . . . . . A 1 THM H2'2 . 34162 1 4 . 1 1 1 1 THM H6 H 1 7.84 0.00 . 1 . . . . A 1 THM H6 . 34162 1 5 . 1 1 1 1 THM HM51 H 1 1.93 0.00 . 1 . . . . A 1 THM HM51 . 34162 1 6 . 1 1 1 1 THM HM52 H 1 1.93 0.00 . 1 . . . . A 1 THM HM52 . 34162 1 7 . 1 1 1 1 THM HM53 H 1 1.93 0.00 . 1 . . . . A 1 THM HM53 . 34162 1 8 . 1 1 1 1 THM HN3 H 1 11.40 0.00 . 1 . . . . A 1 THM HN3 . 34162 1 9 . 1 1 2 2 DNR H1' H 1 6.32 0.00 . 1 . . . . A 2 DNR H1' . 34162 1 10 . 1 1 2 2 DNR H2' H 1 1.06 0.00 . . . . . . A 2 DNR H2' . 34162 1 11 . 1 1 2 2 DNR H2'' H 1 2.26 0.00 . . . . . . A 2 DNR H2'' . 34162 1 12 . 1 1 2 2 DNR H5 H 1 6.11 0.01 . 1 . . . . A 2 DNR H5 . 34162 1 13 . 1 1 2 2 DNR H6 H 1 7.44 0.00 . 1 . . . . A 2 DNR H6 . 34162 1 14 . 1 1 2 2 DNR H41 H 1 7.28 0.00 . . . . . . A 2 DNR H41 . 34162 1 15 . 1 1 2 2 DNR H42 H 1 8.62 0.00 . . . . . . A 2 DNR H42 . 34162 1 16 . 1 1 3 3 DG H1 H 1 10.26 0.01 . 1 . . . . A 3 DG H1 . 34162 1 17 . 1 1 3 3 DG H1' H 1 5.94 0.01 . 1 . . . . A 3 DG H1' . 34162 1 18 . 1 1 3 3 DG H2' H 1 2.93 0.00 . . . . . . A 3 DG H2' . 34162 1 19 . 1 1 3 3 DG H2'' H 1 2.66 0.01 . . . . . . A 3 DG H2'' . 34162 1 20 . 1 1 3 3 DG H8 H 1 8.31 0.00 . 1 . . . . A 3 DG H8 . 34162 1 21 . 1 1 3 3 DG H21 H 1 5.84 0.00 . . . . . . A 3 DG H21 . 34162 1 22 . 1 1 3 3 DG H22 H 1 8.60 0.00 . . . . . . A 3 DG H22 . 34162 1 23 . 1 1 4 4 DT H1' H 1 6.13 0.00 . 1 . . . . A 4 DT H1' . 34162 1 24 . 1 1 4 4 DT H6 H 1 7.62 0.00 . 1 . . . . A 4 DT H6 . 34162 1 25 . 1 1 4 4 DT H71 H 1 1.75 0.01 . 1 . . . . A 4 DT H71 . 34162 1 26 . 1 1 4 4 DT H72 H 1 1.75 0.01 . 1 . . . . A 4 DT H72 . 34162 1 27 . 1 1 4 4 DT H73 H 1 1.75 0.01 . 1 . . . . A 4 DT H73 . 34162 1 28 . 1 1 6 6 DC H1' H 1 6.30 0.01 . 1 . . . . A 6 DC H1' . 34162 1 29 . 1 1 6 6 DC H2' H 1 2.44 0.00 . . . . . . A 6 DC H2' . 34162 1 30 . 1 1 6 6 DC H2'' H 1 2.44 0.00 . . . . . . A 6 DC H2'' . 34162 1 31 . 1 1 6 6 DC H5 H 1 6.13 0.00 . 1 . . . . A 6 DC H5 . 34162 1 32 . 1 1 6 6 DC H6 H 1 7.93 0.01 . 1 . . . . A 6 DC H6 . 34162 1 33 . 1 1 6 6 DC H41 H 1 7.46 0.01 . . . . . . A 6 DC H41 . 34162 1 34 . 1 1 6 6 DC H42 H 1 8.59 0.01 . . . . . . A 6 DC H42 . 34162 1 35 . 1 1 7 7 DNR H1' H 1 6.27 0.01 . 1 . . . . A 7 DNR H1' . 34162 1 36 . 1 1 7 7 DNR H2' H 1 0.78 0.01 . . . . . . A 7 DNR H2' . 34162 1 37 . 1 1 7 7 DNR H2'' H 1 2.09 0.00 . . . . . . A 7 DNR H2'' . 34162 1 38 . 1 1 7 7 DNR H5 H 1 5.95 0.01 . 1 . . . . A 7 DNR H5 . 34162 1 39 . 1 1 7 7 DNR H6 H 1 7.45 0.00 . 1 . . . . A 7 DNR H6 . 34162 1 40 . 1 1 7 7 DNR H41 H 1 8.19 0.00 . . . . . . A 7 DNR H41 . 34162 1 41 . 1 1 7 7 DNR H42 H 1 10.66 0.00 . . . . . . A 7 DNR H42 . 34162 1 42 . 1 1 8 8 DG H1 H 1 13.94 0.00 . 1 . . . . A 8 DG H1 . 34162 1 43 . 1 1 8 8 DG H1' H 1 6.03 0.01 . 1 . . . . A 8 DG H1' . 34162 1 44 . 1 1 8 8 DG H2' H 1 3.06 0.00 . . . . . . A 8 DG H2' . 34162 1 45 . 1 1 8 8 DG H2'' H 1 2.69 0.01 . . . . . . A 8 DG H2'' . 34162 1 46 . 1 1 8 8 DG H8 H 1 8.32 0.00 . 1 . . . . A 8 DG H8 . 34162 1 47 . 1 1 8 8 DG H21 H 1 7.63 0.01 . . . . . . A 8 DG H21 . 34162 1 48 . 1 1 8 8 DG H22 H 1 8.20 0.00 . . . . . . A 8 DG H22 . 34162 1 49 . 1 1 9 9 DT H1' H 1 5.93 0.00 . 1 . . . . A 9 DT H1' . 34162 1 50 . 1 1 9 9 DT H6 H 1 7.63 0.00 . 1 . . . . A 9 DT H6 . 34162 1 51 . 1 1 9 9 DT H71 H 1 1.69 0.00 . 1 . . . . A 9 DT H71 . 34162 1 52 . 1 1 9 9 DT H72 H 1 1.69 0.00 . 1 . . . . A 9 DT H72 . 34162 1 53 . 1 1 9 9 DT H73 H 1 1.69 0.00 . 1 . . . . A 9 DT H73 . 34162 1 54 . 1 1 10 10 DT H1' H 1 5.54 0.00 . 1 . . . . A 10 DT H1' . 34162 1 55 . 1 1 10 10 DT H6 H 1 7.76 0.00 . 1 . . . . A 10 DT H6 . 34162 1 56 . 1 1 11 11 DT H71 H 1 1.99 0.00 . 1 . . . . A 11 DT H71 . 34162 1 57 . 1 1 11 11 DT H72 H 1 1.99 0.00 . 1 . . . . A 11 DT H72 . 34162 1 58 . 1 1 11 11 DT H73 H 1 1.99 0.00 . 1 . . . . A 11 DT H73 . 34162 1 59 . 1 1 12 12 DT H6 H 1 7.84 0.00 . 1 . . . . A 12 DT H6 . 34162 1 60 . 1 1 12 12 DT H71 H 1 1.99 0.00 . 1 . . . . A 12 DT H71 . 34162 1 61 . 1 1 12 12 DT H72 H 1 1.99 0.00 . 1 . . . . A 12 DT H72 . 34162 1 62 . 1 1 12 12 DT H73 H 1 1.99 0.00 . 1 . . . . A 12 DT H73 . 34162 1 63 . 1 1 13 13 DT H1' H 1 6.12 0.01 . 1 . . . . A 13 DT H1' . 34162 1 64 . 1 1 13 13 DT H2' H 1 2.46 0.00 . . . . . . A 13 DT H2' . 34162 1 65 . 1 1 13 13 DT H2'' H 1 2.63 0.01 . . . . . . A 13 DT H2'' . 34162 1 66 . 1 1 13 13 DT H3 H 1 11.20 0.00 . 1 . . . . A 13 DT H3 . 34162 1 67 . 1 1 13 13 DT H6 H 1 7.74 0.00 . 1 . . . . A 13 DT H6 . 34162 1 68 . 1 1 13 13 DT H71 H 1 1.71 0.00 . 1 . . . . A 13 DT H71 . 34162 1 69 . 1 1 13 13 DT H72 H 1 1.71 0.00 . 1 . . . . A 13 DT H72 . 34162 1 70 . 1 1 13 13 DT H73 H 1 1.71 0.00 . 1 . . . . A 13 DT H73 . 34162 1 71 . 1 1 14 14 DC H1' H 1 6.41 0.00 . 1 . . . . A 14 DC H1' . 34162 1 72 . 1 1 14 14 DC H2' H 1 1.07 0.00 . . . . . . A 14 DC H2' . 34162 1 73 . 1 1 14 14 DC H2'' H 1 2.17 0.00 . . . . . . A 14 DC H2'' . 34162 1 74 . 1 1 14 14 DC H5 H 1 6.39 0.02 . 1 . . . . A 14 DC H5 . 34162 1 75 . 1 1 14 14 DC H6 H 1 7.49 0.00 . 1 . . . . A 14 DC H6 . 34162 1 76 . 1 1 14 14 DC H41 H 1 6.97 0.00 . . . . . . A 14 DC H41 . 34162 1 77 . 1 1 14 14 DC H42 H 1 8.66 0.01 . . . . . . A 14 DC H42 . 34162 1 78 . 1 1 15 15 DG H1' H 1 5.99 0.00 . 1 . . . . A 15 DG H1' . 34162 1 79 . 1 1 15 15 DG H2' H 1 2.99 0.00 . . . . . . A 15 DG H2' . 34162 1 80 . 1 1 15 15 DG H2'' H 1 2.70 0.00 . . . . . . A 15 DG H2'' . 34162 1 81 . 1 1 15 15 DG H8 H 1 8.39 0.00 . 1 . . . . A 15 DG H8 . 34162 1 82 . 1 1 15 15 DG H21 H 1 5.30 0.01 . . . . . . A 15 DG H21 . 34162 1 83 . 1 1 15 15 DG H22 H 1 9.07 0.01 . . . . . . A 15 DG H22 . 34162 1 84 . 1 1 16 16 DT H1' H 1 6.00 0.00 . 1 . . . . A 16 DT H1' . 34162 1 85 . 1 1 16 16 DT H6 H 1 7.64 0.00 . 1 . . . . A 16 DT H6 . 34162 1 86 . 1 1 16 16 DT H71 H 1 1.81 0.01 . 1 . . . . A 16 DT H71 . 34162 1 87 . 1 1 16 16 DT H72 H 1 1.81 0.01 . 1 . . . . A 16 DT H72 . 34162 1 88 . 1 1 16 16 DT H73 H 1 1.81 0.01 . 1 . . . . A 16 DT H73 . 34162 1 89 . 1 1 18 18 DC H1' H 1 6.30 0.00 . 1 . . . . A 18 DC H1' . 34162 1 90 . 1 1 18 18 DC H2' H 1 2.44 0.00 . . . . . . A 18 DC H2' . 34162 1 91 . 1 1 18 18 DC H2'' H 1 2.44 0.00 . . . . . . A 18 DC H2'' . 34162 1 92 . 1 1 18 18 DC H5 H 1 6.13 0.00 . 1 . . . . A 18 DC H5 . 34162 1 93 . 1 1 18 18 DC H6 H 1 7.93 0.01 . 1 . . . . A 18 DC H6 . 34162 1 94 . 1 1 18 18 DC H41 H 1 7.43 0.00 . . . . . . A 18 DC H41 . 34162 1 95 . 1 1 18 18 DC H42 H 1 8.55 0.00 . . . . . . A 18 DC H42 . 34162 1 96 . 1 1 19 19 DC H1' H 1 6.23 0.01 . 1 . . . . A 19 DC H1' . 34162 1 97 . 1 1 19 19 DC H2' H 1 0.76 0.00 . . . . . . A 19 DC H2' . 34162 1 98 . 1 1 19 19 DC H2'' H 1 2.02 0.00 . . . . . . A 19 DC H2'' . 34162 1 99 . 1 1 19 19 DC H3' H 1 4.70 0.00 . 1 . . . . A 19 DC H3' . 34162 1 100 . 1 1 19 19 DC H4' H 1 4.50 0.00 . 1 . . . . A 19 DC H4' . 34162 1 101 . 1 1 19 19 DC H5 H 1 5.95 0.01 . 1 . . . . A 19 DC H5 . 34162 1 102 . 1 1 19 19 DC H6 H 1 7.41 0.00 . 1 . . . . A 19 DC H6 . 34162 1 103 . 1 1 19 19 DC H41 H 1 8.05 0.00 . . . . . . A 19 DC H41 . 34162 1 104 . 1 1 19 19 DC H42 H 1 10.62 0.01 . . . . . . A 19 DC H42 . 34162 1 105 . 1 1 20 20 DG H1 H 1 13.65 0.00 . 1 . . . . A 20 DG H1 . 34162 1 106 . 1 1 20 20 DG H1' H 1 5.98 0.01 . 1 . . . . A 20 DG H1' . 34162 1 107 . 1 1 20 20 DG H2' H 1 3.04 0.00 . . . . . . A 20 DG H2' . 34162 1 108 . 1 1 20 20 DG H2'' H 1 2.66 0.00 . . . . . . A 20 DG H2'' . 34162 1 109 . 1 1 20 20 DG H8 H 1 8.27 0.00 . 1 . . . . A 20 DG H8 . 34162 1 110 . 1 1 20 20 DG H21 H 1 7.67 0.01 . . . . . . A 20 DG H21 . 34162 1 111 . 1 1 20 20 DG H22 H 1 7.96 0.00 . . . . . . A 20 DG H22 . 34162 1 112 . 1 1 21 21 DT H1' H 1 5.96 0.01 . 1 . . . . A 21 DT H1' . 34162 1 113 . 1 1 21 21 DT H6 H 1 7.63 0.00 . 1 . . . . A 21 DT H6 . 34162 1 114 . 1 1 21 21 DT H71 H 1 1.73 0.01 . 1 . . . . A 21 DT H71 . 34162 1 115 . 1 1 21 21 DT H72 H 1 1.73 0.01 . 1 . . . . A 21 DT H72 . 34162 1 116 . 1 1 21 21 DT H73 H 1 1.73 0.01 . 1 . . . . A 21 DT H73 . 34162 1 stop_ save_