################################### # 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 34594 _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 '2D 1H-1H NOESY' . . . 34594 1 2 '2D 1H-1H TOCSY' . . . 34594 1 3 '2D 1H-1H COSY' . . . 34594 1 4 '2D 1H-1H NOESY' . . . 34594 1 5 '2D 1H-1H TOCSY' . . . 34594 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 DC H1' H 1 5.687 0.005 . . . . . . A 1 DC H1' . 34594 1 2 . 1 . 1 1 1 DC H2' H 1 1.882 0.013 . . . . . . A 1 DC H2' . 34594 1 3 . 1 . 1 1 1 DC H2'' H 1 2.391 0.011 . . . . . . A 1 DC H2'' . 34594 1 4 . 1 . 1 1 1 DC H3' H 1 4.669 0.007 . . . . . . A 1 DC H3' . 34594 1 5 . 1 . 1 1 1 DC H4' H 1 4.195 0.007 . . . . . . A 1 DC H4' . 34594 1 6 . 1 . 1 1 1 DC H5 H 1 5.877 0.013 . . . . . . A 1 DC H5 . 34594 1 7 . 1 . 1 1 1 DC H5' H 1 4.045 0.000 . . . . . . A 1 DC H5' . 34594 1 8 . 1 . 1 1 1 DC H5'' H 1 3.696 0.001 . . . . . . A 1 DC H5'' . 34594 1 9 . 1 . 1 1 1 DC H6 H 1 7.608 0.023 . . . . . . A 1 DC H6 . 34594 1 10 . 1 . 1 1 1 DC H41 H 1 6.987 0.020 . . . . . . A 1 DC H41 . 34594 1 11 . 1 . 1 1 1 DC H42 H 1 8.027 0.010 . . . . . . A 1 DC H42 . 34594 1 12 . 1 . 1 2 2 DG H1 H 1 13.087 0.015 . . . . . . A 2 DG H1 . 34594 1 13 . 1 . 1 2 2 DG H1' H 1 6.028 0.011 . . . . . . A 2 DG H1' . 34594 1 14 . 1 . 1 2 2 DG H2' H 1 2.795 0.009 . . . . . . A 2 DG H2' . 34594 1 15 . 1 . 1 2 2 DG H2'' H 1 2.898 0.029 . . . . . . A 2 DG H2'' . 34594 1 16 . 1 . 1 2 2 DG H3' H 1 4.672 0.000 . . . . . . A 2 DG H3' . 34594 1 17 . 1 . 1 2 2 DG H4' H 1 4.430 0.000 . . . . . . A 2 DG H4' . 34594 1 18 . 1 . 1 2 2 DG H5' H 1 4.101 0.000 . . . . . . A 2 DG H5' . 34594 1 19 . 1 . 1 2 2 DG H5'' H 1 4.057 0.000 . . . . . . A 2 DG H5'' . 34594 1 20 . 1 . 1 2 2 DG H8 H 1 8.088 0.008 . . . . . . A 2 DG H8 . 34594 1 21 . 1 . 1 2 2 DG H21 H 1 7.666 0.017 . . . . . . A 2 DG H21 . 34594 1 22 . 1 . 1 2 2 DG H22 H 1 8.068 0.018 . . . . . . A 2 DG H22 . 34594 1 23 . 1 . 1 3 3 DT H1' H 1 5.745 0.011 . . . . . . A 3 DT H1' . 34594 1 24 . 1 . 1 3 3 DT H2' H 1 2.135 0.020 . . . . . . A 3 DT H2' . 34594 1 25 . 1 . 1 3 3 DT H2'' H 1 2.496 0.003 . . . . . . A 3 DT H2'' . 34594 1 26 . 1 . 1 3 3 DT H3 H 1 13.449 0.008 . . . . . . A 3 DT H3 . 34594 1 27 . 1 . 1 3 3 DT H3' H 1 4.902 0.009 . . . . . . A 3 DT H3' . 34594 1 28 . 1 . 1 3 3 DT H5' H 1 4.163 0.000 . . . . . . A 3 DT H5' . 34594 1 29 . 1 . 1 3 3 DT H5'' H 1 4.225 0.000 . . . . . . A 3 DT H5'' . 34594 1 30 . 1 . 1 3 3 DT H6 H 1 7.320 0.011 . . . . . . A 3 DT H6 . 34594 1 31 . 1 . 1 3 3 DT H71 H 1 1.513 0.003 . . . . . . A 3 DT H71 . 34594 1 32 . 1 . 1 3 3 DT H72 H 1 1.513 0.003 . . . . . . A 3 DT H72 . 34594 1 33 . 1 . 1 3 3 DT H73 H 1 1.513 0.003 . . . . . . A 3 DT H73 . 34594 1 34 . 1 . 1 4 4 DA H1' H 1 6.279 0.011 . . . . . . A 4 DA H1' . 34594 1 35 . 1 . 1 4 4 DA H2 H 1 7.607 0.010 . . . . . . A 4 DA H2 . 34594 1 36 . 1 . 1 4 4 DA H2' H 1 2.814 0.010 . . . . . . A 4 DA H2' . 34594 1 37 . 1 . 1 4 4 DA H2'' H 1 2.910 0.004 . . . . . . A 4 DA H2'' . 34594 1 38 . 1 . 1 4 4 DA H3' H 1 5.262 0.157 . . . . . . A 4 DA H3' . 34594 1 39 . 1 . 1 4 4 DA H4' H 1 4.498 0.000 . . . . . . A 4 DA H4' . 34594 1 40 . 1 . 1 4 4 DA H5' H 1 4.125 0.000 . . . . . . A 4 DA H5' . 34594 1 41 . 1 . 1 4 4 DA H5'' H 1 4.200 0.000 . . . . . . A 4 DA H5'' . 34594 1 42 . 1 . 1 4 4 DA H8 H 1 8.409 0.011 . . . . . . A 4 DA H8 . 34594 1 43 . 1 . 1 4 4 DA H61 H 1 6.200 0.005 . . . . . . A 4 DA H61 . 34594 1 44 . 1 . 1 4 4 DA H62 H 1 6.904 0.006 . . . . . . A 4 DA H62 . 34594 1 45 . 1 . 1 5 5 U7B H1' H 1 5.871 0.000 . . . . . . A 5 U7B H1' . 34594 1 46 . 1 . 1 5 5 U7B H3' H 1 4.573 0.000 . . . . . . A 5 U7B H3' . 34594 1 47 . 1 . 1 5 5 U7B H4' H 1 4.486 0.000 . . . . . . A 5 U7B H4' . 34594 1 48 . 1 . 1 5 5 U7B H5 H 1 5.424 0.004 . . . . . . A 5 U7B H5 . 34594 1 49 . 1 . 1 5 5 U7B H5' H 1 4.208 0.003 . . . . . . A 5 U7B H5' . 34594 1 50 . 1 . 1 5 5 U7B H6 H 1 7.156 0.006 . . . . . . A 5 U7B H6 . 34594 1 51 . 1 . 1 5 5 U7B H41 H 1 7.198 0.007 . . . . . . A 5 U7B H41 . 34594 1 52 . 1 . 1 5 5 U7B H42 H 1 8.457 0.007 . . . . . . A 5 U7B H42 . 34594 1 53 . 1 . 1 6 6 DG H1' H 1 6.138 0.006 . . . . . . A 6 DG H1' . 34594 1 54 . 1 . 1 6 6 DG H2' H 1 2.723 0.003 . . . . . . A 6 DG H2' . 34594 1 55 . 1 . 1 6 6 DG H2'' H 1 2.489 0.097 . . . . . . A 6 DG H2'' . 34594 1 56 . 1 . 1 6 6 DG H3' H 1 4.768 0.009 . . . . . . A 6 DG H3' . 34594 1 57 . 1 . 1 6 6 DG H4' H 1 4.585 0.000 . . . . . . A 6 DG H4' . 34594 1 58 . 1 . 1 6 6 DG H5' H 1 4.088 0.000 . . . . . . A 6 DG H5' . 34594 1 59 . 1 . 1 6 6 DG H5'' H 1 4.175 0.000 . . . . . . A 6 DG H5'' . 34594 1 60 . 1 . 1 6 6 DG H8 H 1 7.855 0.019 . . . . . . A 6 DG H8 . 34594 1 61 . 2 . 1 1 1 DC H1' H 1 5.687 0.005 . . . . . . B 7 DC H1' . 34594 1 62 . 2 . 1 1 1 DC H2' H 1 1.882 0.013 . . . . . . B 7 DC H2' . 34594 1 63 . 2 . 1 1 1 DC H2'' H 1 2.391 0.011 . . . . . . B 7 DC H2'' . 34594 1 64 . 2 . 1 1 1 DC H3' H 1 4.669 0.007 . . . . . . B 7 DC H3' . 34594 1 65 . 2 . 1 1 1 DC H4' H 1 4.195 0.007 . . . . . . B 7 DC H4' . 34594 1 66 . 2 . 1 1 1 DC H5 H 1 5.877 0.013 . . . . . . B 7 DC H5 . 34594 1 67 . 2 . 1 1 1 DC H5' H 1 4.045 0.000 . . . . . . B 7 DC H5' . 34594 1 68 . 2 . 1 1 1 DC H5'' H 1 3.696 0.001 . . . . . . B 7 DC H5'' . 34594 1 69 . 2 . 1 1 1 DC H6 H 1 7.608 0.023 . . . . . . B 7 DC H6 . 34594 1 70 . 2 . 1 1 1 DC H41 H 1 6.987 0.020 . . . . . . B 7 DC H41 . 34594 1 71 . 2 . 1 1 1 DC H42 H 1 8.027 0.010 . . . . . . B 7 DC H42 . 34594 1 72 . 2 . 1 2 2 DG H1 H 1 13.087 0.015 . . . . . . B 8 DG H1 . 34594 1 73 . 2 . 1 2 2 DG H1' H 1 6.028 0.011 . . . . . . B 8 DG H1' . 34594 1 74 . 2 . 1 2 2 DG H2' H 1 2.795 0.009 . . . . . . B 8 DG H2' . 34594 1 75 . 2 . 1 2 2 DG H2'' H 1 2.898 0.029 . . . . . . B 8 DG H2'' . 34594 1 76 . 2 . 1 2 2 DG H3' H 1 4.672 0.000 . . . . . . B 8 DG H3' . 34594 1 77 . 2 . 1 2 2 DG H4' H 1 4.430 0.000 . . . . . . B 8 DG H4' . 34594 1 78 . 2 . 1 2 2 DG H5' H 1 4.101 0.000 . . . . . . B 8 DG H5' . 34594 1 79 . 2 . 1 2 2 DG H5'' H 1 4.057 0.000 . . . . . . B 8 DG H5'' . 34594 1 80 . 2 . 1 2 2 DG H8 H 1 8.088 0.008 . . . . . . B 8 DG H8 . 34594 1 81 . 2 . 1 2 2 DG H21 H 1 7.666 0.017 . . . . . . B 8 DG H21 . 34594 1 82 . 2 . 1 2 2 DG H22 H 1 8.068 0.018 . . . . . . B 8 DG H22 . 34594 1 83 . 2 . 1 3 3 DT H1' H 1 5.745 0.011 . . . . . . B 9 DT H1' . 34594 1 84 . 2 . 1 3 3 DT H2' H 1 2.135 0.020 . . . . . . B 9 DT H2' . 34594 1 85 . 2 . 1 3 3 DT H2'' H 1 2.496 0.003 . . . . . . B 9 DT H2'' . 34594 1 86 . 2 . 1 3 3 DT H3 H 1 13.449 0.008 . . . . . . B 9 DT H3 . 34594 1 87 . 2 . 1 3 3 DT H3' H 1 4.902 0.009 . . . . . . B 9 DT H3' . 34594 1 88 . 2 . 1 3 3 DT H5' H 1 4.163 0.000 . . . . . . B 9 DT H5' . 34594 1 89 . 2 . 1 3 3 DT H5'' H 1 4.225 0.000 . . . . . . B 9 DT H5'' . 34594 1 90 . 2 . 1 3 3 DT H6 H 1 7.320 0.011 . . . . . . B 9 DT H6 . 34594 1 91 . 2 . 1 3 3 DT H71 H 1 1.513 0.003 . . . . . . B 9 DT H71 . 34594 1 92 . 2 . 1 3 3 DT H72 H 1 1.513 0.003 . . . . . . B 9 DT H71 . 34594 1 93 . 2 . 1 3 3 DT H73 H 1 1.513 0.003 . . . . . . B 9 DT H71 . 34594 1 94 . 2 . 1 4 4 DA H1' H 1 6.279 0.011 . . . . . . B 10 DA H1' . 34594 1 95 . 2 . 1 4 4 DA H2 H 1 7.607 0.010 . . . . . . B 10 DA H2 . 34594 1 96 . 2 . 1 4 4 DA H2' H 1 2.814 0.010 . . . . . . B 10 DA H2' . 34594 1 97 . 2 . 1 4 4 DA H2'' H 1 2.910 0.004 . . . . . . B 10 DA H2'' . 34594 1 98 . 2 . 1 4 4 DA H3' H 1 5.262 0.157 . . . . . . B 10 DA H3' . 34594 1 99 . 2 . 1 4 4 DA H4' H 1 4.498 0.000 . . . . . . B 10 DA H4' . 34594 1 100 . 2 . 1 4 4 DA H5' H 1 4.125 0.000 . . . . . . B 10 DA H5' . 34594 1 101 . 2 . 1 4 4 DA H5'' H 1 4.200 0.000 . . . . . . B 10 DA H5'' . 34594 1 102 . 2 . 1 4 4 DA H8 H 1 8.409 0.011 . . . . . . B 10 DA H8 . 34594 1 103 . 2 . 1 4 4 DA H61 H 1 6.200 0.005 . . . . . . B 10 DA H61 . 34594 1 104 . 2 . 1 4 4 DA H62 H 1 6.904 0.006 . . . . . . B 10 DA H62 . 34594 1 105 . 2 . 1 5 5 U7B H1' H 1 5.871 0.000 . . . . . . B 11 U7B H1' . 34594 1 106 . 2 . 1 5 5 U7B H3' H 1 4.573 0.000 . . . . . . B 11 U7B H3' . 34594 1 107 . 2 . 1 5 5 U7B H4' H 1 4.486 0.000 . . . . . . B 11 U7B H4' . 34594 1 108 . 2 . 1 5 5 U7B H5 H 1 5.424 0.004 . . . . . . B 11 U7B H5 . 34594 1 109 . 2 . 1 5 5 U7B H5' H 1 4.208 0.003 . . . . . . B 11 U7B H5' . 34594 1 110 . 2 . 1 5 5 U7B H6 H 1 7.156 0.006 . . . . . . B 11 U7B H6 . 34594 1 111 . 2 . 1 5 5 U7B H41 H 1 7.198 0.007 . . . . . . B 11 U7B H41 . 34594 1 112 . 2 . 1 5 5 U7B H42 H 1 8.457 0.007 . . . . . . B 11 U7B H42 . 34594 1 113 . 2 . 1 6 6 DG H1' H 1 6.138 0.006 . . . . . . B 12 DG H1' . 34594 1 114 . 2 . 1 6 6 DG H2' H 1 2.723 0.003 . . . . . . B 12 DG H2' . 34594 1 115 . 2 . 1 6 6 DG H2'' H 1 2.489 0.097 . . . . . . B 12 DG H2'' . 34594 1 116 . 2 . 1 6 6 DG H3' H 1 4.768 0.009 . . . . . . B 12 DG H3' . 34594 1 117 . 2 . 1 6 6 DG H4' H 1 4.585 0.000 . . . . . . B 12 DG H4' . 34594 1 118 . 2 . 1 6 6 DG H5' H 1 4.088 0.000 . . . . . . B 12 DG H5' . 34594 1 119 . 2 . 1 6 6 DG H5'' H 1 4.175 0.000 . . . . . . B 12 DG H5'' . 34594 1 120 . 2 . 1 6 6 DG H8 H 1 7.855 0.019 . . . . . . B 12 DG H8 . 34594 1 stop_ save_