################################### # 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 19912 _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-1H NOESY' 1 $sample_1 . 19912 1 2 '2D 1H-1H COSY' 1 $sample_1 . 19912 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 1 $TOPSPIN . . 19912 1 2 $SPARKY . . 19912 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 . 1 1 1 1 DC H1' H 1 5.743 0.01 . 1 . . . . 1 DC H1' . 19912 1 2 . 1 1 1 1 DC H2' H 1 1.846 0.01 . 1 . . . . 1 DC H2' . 19912 1 3 . 1 1 1 1 DC H2'' H 1 2.346 0.01 . 1 . . . . 1 DC H2'' . 19912 1 4 . 1 1 1 1 DC H3' H 1 4.689 0.01 . 1 . . . . 1 DC H3' . 19912 1 5 . 1 1 1 1 DC H5 H 1 5.902 0.01 . 1 . . . . 1 DC H5 . 19912 1 6 . 1 1 1 1 DC H6 H 1 7.591 0.01 . 1 . . . . 1 DC H6 . 19912 1 7 . 1 1 2 2 DG H1' H 1 5.447 0.01 . 1 . . . . 2 DG H1' . 19912 1 8 . 1 1 2 2 DG H2' H 1 2.740 0.01 . 1 . . . . 2 DG H2' . 19912 1 9 . 1 1 2 2 DG H2'' H 1 2.696 0.01 . 1 . . . . 2 DG H2'' . 19912 1 10 . 1 1 2 2 DG H3' H 1 4.980 0.01 . 1 . . . . 2 DG H3' . 19912 1 11 . 1 1 2 2 DG H8 H 1 7.917 0.01 . 1 . . . . 2 DG H8 . 19912 1 12 . 1 1 3 3 DG H1' H 1 5.699 0.01 . 1 . . . . 3 DG H1' . 19912 1 13 . 1 1 3 3 DG H2' H 1 2.686 0.01 . 1 . . . . 3 DG H2' . 19912 1 14 . 1 1 3 3 DG H2'' H 1 2.819 0.01 . 1 . . . . 3 DG H2'' . 19912 1 15 . 1 1 3 3 DG H3' H 1 5.057 0.01 . 1 . . . . 3 DG H3' . 19912 1 16 . 1 1 3 3 DG H8 H 1 7.824 0.01 . 1 . . . . 3 DG H8 . 19912 1 17 . 1 1 4 4 DA H1' H 1 6.205 0.01 . 1 . . . . 4 DA H1' . 19912 1 18 . 1 1 4 4 DA H2 H 1 7.797 0.01 . 1 . . . . 4 DA H2 . 19912 1 19 . 1 1 4 4 DA H2' H 1 2.632 0.01 . 1 . . . . 4 DA H2' . 19912 1 20 . 1 1 4 4 DA H2'' H 1 2.919 0.01 . 1 . . . . 4 DA H2'' . 19912 1 21 . 1 1 4 4 DA H3' H 1 5.052 0.01 . 1 . . . . 4 DA H3' . 19912 1 22 . 1 1 4 4 DA H8 H 1 8.151 0.01 . 1 . . . . 4 DA H8 . 19912 1 23 . 1 1 5 5 DC H1' H 1 5.512 0.01 . 1 . . . . 5 DC H1' . 19912 1 24 . 1 1 5 5 DC H2' H 1 1.855 0.01 . 1 . . . . 5 DC H2' . 19912 1 25 . 1 1 5 5 DC H2'' H 1 2.306 0.01 . 1 . . . . 5 DC H2'' . 19912 1 26 . 1 1 5 5 DC H3' H 1 4.810 0.01 . 1 . . . . 5 DC H3' . 19912 1 27 . 1 1 5 5 DC H5 H 1 5.168 0.01 . 1 . . . . 5 DC H5 . 19912 1 28 . 1 1 5 5 DC H6 H 1 7.153 0.01 . 1 . . . . 5 DC H6 . 19912 1 29 . 1 1 6 6 6HB H1' H 1 5.589 0.01 . 1 . . . . 6 6HB H1' . 19912 1 30 . 1 1 6 6 6HB H2 H 1 6.945 0.01 . 1 . . . . 6 6HB H2 . 19912 1 31 . 1 1 6 6 6HB H2' H 1 2.640 0.01 . 1 . . . . 6 6HB H2' . 19912 1 32 . 1 1 6 6 6HB H2'' H 1 2.687 0.01 . 1 . . . . 6 6HB H2'' . 19912 1 33 . 1 1 6 6 6HB H3' H 1 5.014 0.01 . 1 . . . . 6 6HB H3' . 19912 1 34 . 1 1 6 6 6HB H8 H 1 8.195 0.01 . 1 . . . . 6 6HB H8 . 19912 1 35 . 1 1 6 6 6HB Ha1 H 1 3.962 0.01 . 1 . . . . 6 6HB Ha1 . 19912 1 36 . 1 1 6 6 6HB Ha2 H 1 2.857 0.01 . 1 . . . . 6 6HB Ha2 . 19912 1 37 . 1 1 6 6 6HB Hb H 1 4.292 0.01 . 1 . . . . 6 6HB Hb . 19912 1 38 . 1 1 6 6 6HB Hc H 1 5.891 0.01 . 1 . . . . 6 6HB Hc . 19912 1 39 . 1 1 6 6 6HB Hd1 H 1 5.305 0.01 . 1 . . . . 6 6HB Hd1 . 19912 1 40 . 1 1 6 6 6HB Hd2 H 1 5.407 0.01 . 1 . . . . 6 6HB Hd2 . 19912 1 41 . 1 1 7 7 DA H1' H 1 6.098 0.01 . 1 . . . . 7 DA H1' . 19912 1 42 . 1 1 7 7 DA H2 H 1 7.594 0.01 . 1 . . . . 7 DA H2 . 19912 1 43 . 1 1 7 7 DA H2' H 1 2.642 0.01 . 1 . . . . 7 DA H2' . 19912 1 44 . 1 1 7 7 DA H2'' H 1 2.897 0.01 . 1 . . . . 7 DA H2'' . 19912 1 45 . 1 1 7 7 DA H3' H 1 5.066 0.01 . 1 . . . . 7 DA H3' . 19912 1 46 . 1 1 7 7 DA H8 H 1 8.116 0.01 . 1 . . . . 7 DA H8 . 19912 1 47 . 1 1 8 8 DG H1' H 1 5.238 0.01 . 1 . . . . 8 DG H1' . 19912 1 48 . 1 1 8 8 DG H2' H 1 2.491 0.01 . 1 . . . . 8 DG H2' . 19912 1 49 . 1 1 8 8 DG H2'' H 1 2.600 0.01 . 1 . . . . 8 DG H2'' . 19912 1 50 . 1 1 8 8 DG H3' H 1 4.973 0.01 . 1 . . . . 8 DG H3' . 19912 1 51 . 1 1 8 8 DG H8 H 1 7.623 0.01 . 1 . . . . 8 DG H8 . 19912 1 52 . 1 1 9 9 DA H1' H 1 5.921 0.01 . 1 . . . . 9 DA H1' . 19912 1 53 . 1 1 9 9 DA H2 H 1 7.684 0.01 . 1 . . . . 9 DA H2 . 19912 1 54 . 1 1 9 9 DA H2' H 1 2.583 0.01 . 1 . . . . 9 DA H2' . 19912 1 55 . 1 1 9 9 DA H2'' H 1 2.853 0.01 . 1 . . . . 9 DA H2'' . 19912 1 56 . 1 1 9 9 DA H3' H 1 5.024 0.01 . 1 . . . . 9 DA H3' . 19912 1 57 . 1 1 9 9 DA H8 H 1 8.042 0.01 . 1 . . . . 9 DA H8 . 19912 1 58 . 1 1 10 10 DA H1' H 1 6.026 0.01 . 1 . . . . 10 DA H1' . 19912 1 59 . 1 1 10 10 DA H2 H 1 7.327 0.01 . 1 . . . . 10 DA H2 . 19912 1 60 . 1 1 10 10 DA H2' H 1 2.855 0.01 . 1 . . . . 10 DA H2' . 19912 1 61 . 1 1 10 10 DA H2'' H 1 2.560 0.01 . 1 . . . . 10 DA H2'' . 19912 1 62 . 1 1 10 10 DA H3' H 1 5.013 0.01 . 1 . . . . 10 DA H3' . 19912 1 63 . 1 1 10 10 DA H8 H 1 8.020 0.01 . 1 . . . . 10 DA H8 . 19912 1 64 . 1 1 11 11 DG H1' H 1 5.998 0.01 . 1 . . . . 11 DG H1' . 19912 1 65 . 1 1 11 11 DG H2' H 1 2.256 0.01 . 1 . . . . 11 DG H2' . 19912 1 66 . 1 1 11 11 DG H2'' H 1 2.349 0.01 . 1 . . . . 11 DG H2'' . 19912 1 67 . 1 1 11 11 DG H3' H 1 4.604 0.01 . 1 . . . . 11 DG H3' . 19912 1 68 . 1 1 11 11 DG H8 H 1 7.573 0.01 . 1 . . . . 11 DG H8 . 19912 1 69 . 2 2 1 1 DC H1' H 1 5.912 0.01 . 1 . . . B 12 DC H1' . 19912 1 70 . 2 2 1 1 DC H2' H 1 2.635 0.01 . 1 . . . B 12 DC H2' . 19912 1 71 . 2 2 1 1 DC H2'' H 1 2.326 0.01 . 1 . . . B 12 DC H2'' . 19912 1 72 . 2 2 1 1 DC H3' H 1 4.684 0.01 . 1 . . . B 12 DC H3' . 19912 1 73 . 2 2 1 1 DC H5 H 1 5.985 0.01 . 1 . . . B 12 DC H5 . 19912 1 74 . 2 2 1 1 DC H6 H 1 7.935 0.01 . 1 . . . B 12 DC H6 . 19912 1 75 . 2 2 2 2 DT H1' H 1 6.224 0.01 . 1 . . . B 13 DT H1' . 19912 1 76 . 2 2 2 2 DT H2' H 1 2.668 0.01 . 1 . . . B 13 DT H2' . 19912 1 77 . 2 2 2 2 DT H2'' H 1 2.291 0.01 . 1 . . . B 13 DT H2'' . 19912 1 78 . 2 2 2 2 DT H3' H 1 4.931 0.01 . 1 . . . B 13 DT H3' . 19912 1 79 . 2 2 2 2 DT H6 H 1 7.692 0.01 . 1 . . . B 13 DT H6 . 19912 1 80 . 2 2 2 2 DT H71 H 1 1.713 0.01 . 1 . . . B 13 DT H7 . 19912 1 81 . 2 2 2 2 DT H72 H 1 1.713 0.01 . 1 . . . B 13 DT H7 . 19912 1 82 . 2 2 2 2 DT H73 H 1 1.713 0.01 . 1 . . . B 13 DT H7 . 19912 1 83 . 2 2 3 3 DT H1' H 1 6.174 0.01 . 1 . . . B 14 DT H1' . 19912 1 84 . 2 2 3 3 DT H2' H 1 2.631 0.01 . 1 . . . B 14 DT H2' . 19912 1 85 . 2 2 3 3 DT H2'' H 1 2.291 0.01 . 1 . . . B 14 DT H2'' . 19912 1 86 . 2 2 3 3 DT H3' H 1 4.941 0.01 . 1 . . . B 14 DT H3' . 19912 1 87 . 2 2 3 3 DT H6 H 1 7.508 0.01 . 1 . . . B 14 DT H6 . 19912 1 88 . 2 2 3 3 DT H71 H 1 1.673 0.01 . 1 . . . B 14 DT H7 . 19912 1 89 . 2 2 3 3 DT H72 H 1 1.673 0.01 . 1 . . . B 14 DT H7 . 19912 1 90 . 2 2 3 3 DT H73 H 1 1.673 0.01 . 1 . . . B 14 DT H7 . 19912 1 91 . 2 2 4 4 DC H1' H 1 5.996 0.01 . 1 . . . B 15 DC H1' . 19912 1 92 . 2 2 4 4 DC H2' H 1 2.143 0.01 . 1 . . . B 15 DC H2' . 19912 1 93 . 2 2 4 4 DC H2'' H 1 2.547 0.01 . 1 . . . B 15 DC H2'' . 19912 1 94 . 2 2 4 4 DC H3' H 1 4.834 0.01 . 1 . . . B 15 DC H3' . 19912 1 95 . 2 2 4 4 DC H5 H 1 5.677 0.01 . 1 . . . B 15 DC H5 . 19912 1 96 . 2 2 4 4 DC H6 H 1 7.654 0.01 . 1 . . . B 15 DC H6 . 19912 1 97 . 2 2 5 5 DT H1' H 1 6.109 0.01 . 1 . . . B 16 DT H1' . 19912 1 98 . 2 2 5 5 DT H2' H 1 2.684 0.01 . 1 . . . B 16 DT H2' . 19912 1 99 . 2 2 5 5 DT H2'' H 1 2.128 0.01 . 1 . . . B 16 DT H2'' . 19912 1 100 . 2 2 5 5 DT H3' H 1 4.905 0.01 . 1 . . . B 16 DT H3' . 19912 1 101 . 2 2 5 5 DT H6 H 1 7.500 0.01 . 1 . . . B 16 DT H6 . 19912 1 102 . 2 2 5 5 DT H71 H 1 1.633 0.01 . 1 . . . B 16 DT H7 . 19912 1 103 . 2 2 5 5 DT H72 H 1 1.633 0.01 . 1 . . . B 16 DT H7 . 19912 1 104 . 2 2 5 5 DT H73 H 1 1.633 0.01 . 1 . . . B 16 DT H7 . 19912 1 105 . 2 2 6 6 DT H1' H 1 5.716 0.01 . 1 . . . B 17 DT H1' . 19912 1 106 . 2 2 6 6 DT H2' H 1 2.184 0.01 . 1 . . . B 17 DT H2' . 19912 1 107 . 2 2 6 6 DT H2'' H 1 2.488 0.01 . 1 . . . B 17 DT H2'' . 19912 1 108 . 2 2 6 6 DT H3' H 1 4.892 0.01 . 1 . . . B 17 DT H3' . 19912 1 109 . 2 2 6 6 DT H6 H 1 7.418 0.01 . 1 . . . B 17 DT H6 . 19912 1 110 . 2 2 6 6 DT H71 H 1 1.753 0.01 . 1 . . . B 17 DT H7 . 19912 1 111 . 2 2 6 6 DT H72 H 1 1.753 0.01 . 1 . . . B 17 DT H7 . 19912 1 112 . 2 2 6 6 DT H73 H 1 1.753 0.01 . 1 . . . B 17 DT H7 . 19912 1 113 . 2 2 7 7 DG H1' H 1 5.940 0.01 . 1 . . . B 18 DG H1' . 19912 1 114 . 2 2 7 7 DG H2' H 1 2.605 0.01 . 1 . . . B 18 DG H2' . 19912 1 115 . 2 2 7 7 DG H2'' H 1 2.755 0.01 . 1 . . . B 18 DG H2'' . 19912 1 116 . 2 2 7 7 DG H3' H 1 4.900 0.01 . 1 . . . B 18 DG H3' . 19912 1 117 . 2 2 7 7 DG H8 H 1 7.857 0.01 . 1 . . . B 18 DG H8 . 19912 1 118 . 2 2 8 8 DT H1' H 1 6.052 0.01 . 1 . . . B 19 DT H1' . 19912 1 119 . 2 2 8 8 DT H2' H 1 2.178 0.01 . 1 . . . B 19 DT H2' . 19912 1 120 . 2 2 8 8 DT H2'' H 1 2.534 0.01 . 1 . . . B 19 DT H2'' . 19912 1 121 . 2 2 8 8 DT H3' H 1 4.429 0.01 . 1 . . . B 19 DT H3' . 19912 1 122 . 2 2 8 8 DT H6 H 1 7.327 0.01 . 1 . . . B 19 DT H6 . 19912 1 123 . 2 2 8 8 DT H71 H 1 1.341 0.01 . 1 . . . B 19 DT H7 . 19912 1 124 . 2 2 8 8 DT H72 H 1 1.341 0.01 . 1 . . . B 19 DT H7 . 19912 1 125 . 2 2 8 8 DT H73 H 1 1.341 0.01 . 1 . . . B 19 DT H7 . 19912 1 126 . 2 2 9 9 DC H1' H 1 5.953 0.01 . 1 . . . B 20 DC H1' . 19912 1 127 . 2 2 9 9 DC H2' H 1 2.424 0.01 . 1 . . . B 20 DC H2' . 19912 1 128 . 2 2 9 9 DC H2'' H 1 2.134 0.01 . 1 . . . B 20 DC H2'' . 19912 1 129 . 2 2 9 9 DC H3' H 1 4.832 0.01 . 1 . . . B 20 DC H3' . 19912 1 130 . 2 2 9 9 DC H5 H 1 5.647 0.01 . 1 . . . B 20 DC H5 . 19912 1 131 . 2 2 9 9 DC H6 H 1 7.569 0.01 . 1 . . . B 20 DC H6 . 19912 1 132 . 2 2 10 10 DC H1' H 1 5.637 0.01 . 1 . . . B 21 DC H1' . 19912 1 133 . 2 2 10 10 DC H2' H 1 2.008 0.01 . 1 . . . B 21 DC H2' . 19912 1 134 . 2 2 10 10 DC H2'' H 1 2.343 0.01 . 1 . . . B 21 DC H2'' . 19912 1 135 . 2 2 10 10 DC H3' H 1 4.837 0.01 . 1 . . . B 21 DC H3' . 19912 1 136 . 2 2 10 10 DC H5 H 1 5.716 0.01 . 1 . . . B 21 DC H5 . 19912 1 137 . 2 2 10 10 DC H6 H 1 7.500 0.01 . 1 . . . B 21 DC H6 . 19912 1 138 . 2 2 11 11 DG H1' H 1 6.194 0.01 . 1 . . . B 22 DG H1' . 19912 1 139 . 2 2 11 11 DG H2' H 1 2.656 0.01 . 1 . . . B 22 DG H2' . 19912 1 140 . 2 2 11 11 DG H2'' H 1 2.390 0.01 . 1 . . . B 22 DG H2'' . 19912 1 141 . 2 2 11 11 DG H3' H 1 4.704 0.01 . 1 . . . B 22 DG H3' . 19912 1 142 . 2 2 11 11 DG H8 H 1 7.981 0.01 . 1 . . . B 22 DG H8 . 19912 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19912 _Assigned_chem_shift_list.ID 2 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 3 '2D 1H-1H NOESY' 2 $sample_2 . 19912 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 1 $TOPSPIN . . 19912 2 2 $SPARKY . . 19912 2 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 . 1 1 2 2 DG H1 H 1 13.160 0.01 . 1 . . . . 2 DG H1 . 19912 2 2 . 1 1 3 3 DG H1 H 1 12.755 0.01 . 1 . . . . 3 DG H1 . 19912 2 3 . 1 1 4 4 DA H2 H 1 7.720 0.01 . 1 . . . . 4 DA H2 . 19912 2 4 . 1 1 5 5 DC H41 H 1 6.686 0.01 . 1 . . . . 5 DC H41 . 19912 2 5 . 1 1 5 5 DC H42 H 1 8.175 0.01 . 1 . . . . 5 DC H42 . 19912 2 6 . 1 1 6 6 6HB H2 H 1 6.863 0.01 . 1 . . . . 6 6HB H2 . 19912 2 7 . 1 1 7 7 DA H2 H 1 7.527 0.01 . 1 . . . . 7 DA H2 . 19912 2 8 . 1 1 8 8 DG H1 H 1 12.465 0.01 . 1 . . . . 8 DG H1 . 19912 2 9 . 1 1 9 9 DA H2 H 1 7.591 0.01 . 1 . . . . 9 DA H2 . 19912 2 10 . 1 1 10 10 DA H2 H 1 7.228 0.01 . 1 . . . . 10 DA H2 . 19912 2 11 . 2 2 3 3 DT H3 H 1 13.825 0.01 . 1 . . . B 14 DT H3 . 19912 2 12 . 2 2 4 4 DC H41 H 1 6.973 0.01 . 1 . . . B 15 DC H41 . 19912 2 13 . 2 2 4 4 DC H42 H 1 8.196 0.01 . 1 . . . B 15 DC H42 . 19912 2 14 . 2 2 5 5 DT H3 H 1 13.923 0.01 . 1 . . . B 16 DT H3 . 19912 2 15 . 2 2 6 6 DT H3 H 1 13.952 0.01 . 1 . . . B 17 DT H3 . 19912 2 16 . 2 2 7 7 DG H1 H 1 12.352 0.01 . 1 . . . B 18 DG H1 . 19912 2 17 . 2 2 8 8 DT H3 H 1 13.721 0.01 . 1 . . . B 19 DT H3 . 19912 2 18 . 2 2 9 9 DC H41 H 1 6.778 0.01 . 1 . . . B 20 DC H41 . 19912 2 19 . 2 2 9 9 DC H42 H 1 8.364 0.01 . 1 . . . B 20 DC H42 . 19912 2 20 . 2 2 10 10 DC H41 H 1 7.083 0.01 . 1 . . . B 21 DC H41 . 19912 2 21 . 2 2 10 10 DC H42 H 1 8.704 0.01 . 1 . . . B 21 DC H42 . 19912 2 stop_ save_