################################### # 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 52873 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name non-exchangeables _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 HSQC' . . . 52873 1 4 '3D HMQC-NOESY' . . . 52873 1 5 '3D HCCH-TOCSY' . . . 52873 1 6 '3D HCCH-COSY' . . . 52873 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 $software_1 . . 52873 1 2 $software_2 . . 52873 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 9 9 I H1' H 1 5.533 0.000 . 1 . . . . . 9 I H1' . 52873 1 2 . 1 . 1 9 9 I H2 H 1 7.659 0.000 . 1 . . . . . 9 I H2 . 52873 1 3 . 1 . 1 9 9 I H2' H 1 4.212 0.000 . 1 . . . . . 9 I H2' . 52873 1 4 . 1 . 1 9 9 I H3' H 1 4.417 0.000 . 1 . . . . . 9 I H3' . 52873 1 5 . 1 . 1 9 9 I H4' H 1 4.334 0.000 . 1 . . . . . 9 I H4' . 52873 1 6 . 1 . 1 9 9 I H5'1 H 1 4.360 0.000 . 2 . . . . . 9 I H5'1 . 52873 1 7 . 1 . 1 9 9 I H5'2 H 1 3.978 0.000 . 2 . . . . . 9 I H5'2 . 52873 1 8 . 1 . 1 9 9 I H8 H 1 7.531 0.000 . 1 . . . . . 9 I H8 . 52873 1 9 . 1 . 1 9 9 I C1' C 13 89.177 0.000 . 1 . . . . . 9 I C1' . 52873 1 10 . 1 . 1 9 9 I C2 C 13 145.716 0.000 . 1 . . . . . 9 I C2 . 52873 1 11 . 1 . 1 9 9 I C2' C 13 73.540 0.000 . 1 . . . . . 9 I C2' . 52873 1 12 . 1 . 1 9 9 I C3' C 13 71.372 0.000 . 1 . . . . . 9 I C3' . 52873 1 13 . 1 . 1 9 9 I C4' C 13 80.822 0.000 . 1 . . . . . 9 I C4' . 52873 1 14 . 1 . 1 9 9 I C5' C 13 61.820 0.000 . 1 . . . . . 9 I C5' . 52873 1 15 . 1 . 1 9 9 I C8 C 13 136.927 0.000 . 1 . . . . . 9 I C8 . 52873 1 16 . 1 . 1 10 10 I H1' H 1 5.620 0.000 . 1 . . . . . 10 I H1' . 52873 1 17 . 1 . 1 10 10 I H2 H 1 7.833 0.000 . 1 . . . . . 10 I H2 . 52873 1 18 . 1 . 1 10 10 I H2' H 1 4.320 0.000 . 1 . . . . . 10 I H2' . 52873 1 19 . 1 . 1 10 10 I H3' H 1 4.555 0.000 . 1 . . . . . 10 I H3' . 52873 1 20 . 1 . 1 10 10 I H4' H 1 4.311 0.000 . 1 . . . . . 10 I H4' . 52873 1 21 . 1 . 1 10 10 I H8 H 1 7.808 0.000 . 1 . . . . . 10 I H8 . 52873 1 22 . 1 . 1 10 10 I C1' C 13 87.859 0.000 . 1 . . . . . 10 I C1' . 52873 1 23 . 1 . 1 10 10 I C2 C 13 146.144 0.000 . 1 . . . . . 10 I C2 . 52873 1 24 . 1 . 1 10 10 I C2' C 13 73.844 0.000 . 1 . . . . . 10 I C2' . 52873 1 25 . 1 . 1 10 10 I C3' C 13 73.279 0.000 . 1 . . . . . 10 I C3' . 52873 1 26 . 1 . 1 10 10 I C4' C 13 81.980 0.000 . 1 . . . . . 10 I C4' . 52873 1 27 . 1 . 1 10 10 I C8 C 13 137.923 0.000 . 1 . . . . . 10 I C8 . 52873 1 28 . 1 . 1 11 11 U H1' H 1 5.884 0.000 . 1 . . . . . 11 U H1' . 52873 1 29 . 1 . 1 11 11 U H2' H 1 4.378 0.000 . 1 . . . . . 11 U H2' . 52873 1 30 . 1 . 1 11 11 U H3' H 1 4.590 0.000 . 1 . . . . . 11 U H3' . 52873 1 31 . 1 . 1 11 11 U H4' H 1 4.506 0.000 . 1 . . . . . 11 U H4' . 52873 1 32 . 1 . 1 11 11 U H5' H 1 4.109 0.000 . 2 . . . . . 11 U H5' . 52873 1 33 . 1 . 1 11 11 U H5'' H 1 4.210 0.000 . 2 . . . . . 11 U H5'' . 52873 1 34 . 1 . 1 11 11 U H6 H 1 7.675 0.000 . 1 . . . . . 11 U H6 . 52873 1 35 . 1 . 1 11 11 U C1' C 13 87.748 0.000 . 1 . . . . . 11 U C1' . 52873 1 36 . 1 . 1 11 11 U C2' C 13 72.889 0.000 . 1 . . . . . 11 U C2' . 52873 1 37 . 1 . 1 11 11 U C3' C 13 73.963 0.000 . 1 . . . . . 11 U C3' . 52873 1 38 . 1 . 1 11 11 U C4' C 13 82.153 0.000 . 1 . . . . . 11 U C4' . 52873 1 39 . 1 . 1 11 11 U C6 C 13 140.419 0.000 . 1 . . . . . 11 U C6 . 52873 1 40 . 1 . 1 12 12 I H1' H 1 5.943 0.000 . 1 . . . . . 12 I H1' . 52873 1 41 . 1 . 1 12 12 I H2 H 1 7.912 0.000 . 1 . . . . . 12 I H2 . 52873 1 42 . 1 . 1 12 12 I H2' H 1 4.739 0.000 . 1 . . . . . 12 I H2' . 52873 1 43 . 1 . 1 12 12 I H3' H 1 4.491 0.000 . 1 . . . . . 12 I H3' . 52873 1 44 . 1 . 1 12 12 I H4' H 1 4.508 0.000 . 1 . . . . . 12 I H4' . 52873 1 45 . 1 . 1 12 12 I H5'1 H 1 4.403 0.000 . 2 . . . . . 12 I H5'1 . 52873 1 46 . 1 . 1 12 12 I H5'2 H 1 4.178 0.000 . 2 . . . . . 12 I H5'2 . 52873 1 47 . 1 . 1 12 12 I H8 H 1 8.335 0.000 . 1 . . . . . 12 I H8 . 52873 1 48 . 1 . 1 12 12 I C1' C 13 90.969 0.000 . 1 . . . . . 12 I C1' . 52873 1 49 . 1 . 1 12 12 I C2 C 13 144.895 0.000 . 1 . . . . . 12 I C2 . 52873 1 50 . 1 . 1 12 12 I C2' C 13 72.907 0.000 . 1 . . . . . 12 I C2' . 52873 1 51 . 1 . 1 12 12 I C3' C 13 70.586 0.000 . 1 . . . . . 12 I C3' . 52873 1 52 . 1 . 1 12 12 I C4' C 13 80.277 0.000 . 1 . . . . . 12 I C4' . 52873 1 53 . 1 . 1 12 12 I C5' C 13 63.409 0.000 . 1 . . . . . 12 I C5' . 52873 1 54 . 1 . 1 12 12 I C8 C 13 138.769 0.000 . 1 . . . . . 12 I C8 . 52873 1 55 . 2 . 2 3 3 U H1' H 1 5.487 0.000 . 1 . . . . . 23 U H1' . 52873 1 56 . 2 . 2 3 3 U H2' H 1 4.443 0.000 . 1 . . . . . 23 U H2' . 52873 1 57 . 2 . 2 3 3 U H3' H 1 4.485 0.000 . 1 . . . . . 23 U H3' . 52873 1 58 . 2 . 2 3 3 U H4' H 1 4.388 0.000 . 1 . . . . . 23 U H4' . 52873 1 59 . 2 . 2 3 3 U H5' H 1 4.524 0.000 . 2 . . . . . 23 U H5' . 52873 1 60 . 2 . 2 3 3 U H5'' H 1 4.061 0.000 . 2 . . . . . 23 U H5'' . 52873 1 61 . 2 . 2 3 3 U H6 H 1 7.877 0.000 . 1 . . . . . 23 U H6 . 52873 1 62 . 2 . 2 3 3 U C1' C 13 91.054 0.000 . 1 . . . . . 23 U C1' . 52873 1 63 . 2 . 2 3 3 U C2' C 13 72.540 0.000 . 1 . . . . . 23 U C2' . 52873 1 64 . 2 . 2 3 3 U C3' C 13 69.434 0.000 . 1 . . . . . 23 U C3' . 52873 1 65 . 2 . 2 3 3 U C4' C 13 79.328 0.000 . 1 . . . . . 23 U C4' . 52873 1 66 . 2 . 2 3 3 U C5' C 13 61.688 0.000 . 1 . . . . . 23 U C5' . 52873 1 67 . 2 . 2 3 3 U C6 C 13 139.446 0.000 . 1 . . . . . 23 U C6 . 52873 1 68 . 2 . 2 9 9 U H1' H 1 5.469 0.000 . 1 . . . . . 29 U H1' . 52873 1 69 . 2 . 2 9 9 U H2' H 1 4.194 0.000 . 1 . . . . . 29 U H2' . 52873 1 70 . 2 . 2 9 9 U H3' H 1 4.414 0.000 . 1 . . . . . 29 U H3' . 52873 1 71 . 2 . 2 9 9 U H4' H 1 4.286 0.000 . 1 . . . . . 29 U H4' . 52873 1 72 . 2 . 2 9 9 U H5' H 1 4.296 0.000 . 2 . . . . . 29 U H5' . 52873 1 73 . 2 . 2 9 9 U H5'' H 1 3.980 0.000 . 2 . . . . . 29 U H5'' . 52873 1 74 . 2 . 2 9 9 U H6 H 1 7.455 0.000 . 1 . . . . . 29 U H6 . 52873 1 75 . 2 . 2 9 9 U C1' C 13 90.507 0.000 . 1 . . . . . 29 U C1' . 52873 1 76 . 2 . 2 9 9 U C2' C 13 73.028 0.000 . 1 . . . . . 29 U C2' . 52873 1 77 . 2 . 2 9 9 U C3' C 13 70.162 0.000 . 1 . . . . . 29 U C3' . 52873 1 78 . 2 . 2 9 9 U C4' C 13 80.081 0.000 . 1 . . . . . 29 U C4' . 52873 1 79 . 2 . 2 9 9 U C5' C 13 63.112 0.000 . 1 . . . . . 29 U C5' . 52873 1 80 . 2 . 2 9 9 U C6 C 13 137.338 0.000 . 1 . . . . . 29 U C6 . 52873 1 81 . 2 . 2 10 10 I H1' H 1 5.747 0.000 . 1 . . . . . 30 I H1' . 52873 1 82 . 2 . 2 10 10 I H2 H 1 7.513 0.000 . 1 . . . . . 30 I H2 . 52873 1 83 . 2 . 2 10 10 I H2' H 1 4.427 0.000 . 1 . . . . . 30 I H2' . 52873 1 84 . 2 . 2 10 10 I H4' H 1 4.426 0.000 . 1 . . . . . 30 I H4' . 52873 1 85 . 2 . 2 10 10 I H5'1 H 1 4.269 0.000 . 2 . . . . . 30 I H5'1 . 52873 1 86 . 2 . 2 10 10 I H5'2 H 1 4.036 0.000 . 2 . . . . . 30 I H5'2 . 52873 1 87 . 2 . 2 10 10 I H8 H 1 8.109 0.000 . 1 . . . . . 30 I H8 . 52873 1 88 . 2 . 2 10 10 I C1' C 13 87.864 0.000 . 1 . . . . . 30 I C1' . 52873 1 89 . 2 . 2 10 10 I C2 C 13 145.990 0.000 . 1 . . . . . 30 I C2 . 52873 1 90 . 2 . 2 10 10 I C2' C 13 73.428 0.000 . 1 . . . . . 30 I C2' . 52873 1 91 . 2 . 2 10 10 I C4' C 13 82.135 0.000 . 1 . . . . . 30 I C4' . 52873 1 92 . 2 . 2 10 10 I C5' C 13 64.252 0.000 . 1 . . . . . 30 I C5' . 52873 1 93 . 2 . 2 10 10 I C8 C 13 138.396 0.000 . 1 . . . . . 30 I C8 . 52873 1 94 . 2 . 2 11 11 U H1' H 1 5.601 0.000 . 1 . . . . . 31 U H1' . 52873 1 95 . 2 . 2 11 11 U H2' H 1 4.193 0.000 . 1 . . . . . 31 U H2' . 52873 1 96 . 2 . 2 11 11 U H3' H 1 4.473 0.000 . 1 . . . . . 31 U H3' . 52873 1 97 . 2 . 2 11 11 U H4' H 1 4.309 0.000 . 1 . . . . . 31 U H4' . 52873 1 98 . 2 . 2 11 11 U H5' H 1 4.016 0.000 . 2 . . . . . 31 U H5' . 52873 1 99 . 2 . 2 11 11 U H5'' H 1 4.156 0.000 . 2 . . . . . 31 U H5'' . 52873 1 100 . 2 . 2 11 11 U H6 H 1 7.557 0.000 . 1 . . . . . 31 U H6 . 52873 1 101 . 2 . 2 11 11 U C1' C 13 88.285 0.000 . 1 . . . . . 31 U C1' . 52873 1 102 . 2 . 2 11 11 U C2' C 13 73.123 0.000 . 1 . . . . . 31 U C2' . 52873 1 103 . 2 . 2 11 11 U C3' C 13 73.274 0.000 . 1 . . . . . 31 U C3' . 52873 1 104 . 2 . 2 11 11 U C4' C 13 81.878 0.000 . 1 . . . . . 31 U C4' . 52873 1 105 . 2 . 2 11 11 U C5' C 13 64.190 0.000 . 1 . . . . . 31 U C5' . 52873 1 106 . 2 . 2 11 11 U C6 C 13 140.156 0.000 . 1 . . . . . 31 U C6 . 52873 1 107 . 2 . 2 12 12 U H1' H 1 5.854 0.000 . 1 . . . . . 32 U H1' . 52873 1 108 . 2 . 2 12 12 U H2' H 1 4.342 0.000 . 1 . . . . . 32 U H2' . 52873 1 109 . 2 . 2 12 12 U H3' H 1 4.583 0.000 . 1 . . . . . 32 U H3' . 52873 1 110 . 2 . 2 12 12 U H4' H 1 4.426 0.000 . 1 . . . . . 32 U H4' . 52873 1 111 . 2 . 2 12 12 U H5' H 1 4.062 0.000 . 2 . . . . . 32 U H5' . 52873 1 112 . 2 . 2 12 12 U H5'' H 1 4.190 0.000 . 2 . . . . . 32 U H5'' . 52873 1 113 . 2 . 2 12 12 U H6 H 1 7.780 0.000 . 1 . . . . . 32 U H6 . 52873 1 114 . 2 . 2 12 12 U C1' C 13 88.284 0.000 . 1 . . . . . 32 U C1' . 52873 1 115 . 2 . 2 12 12 U C2' C 13 72.714 0.000 . 1 . . . . . 32 U C2' . 52873 1 116 . 2 . 2 12 12 U C3' C 13 73.488 0.000 . 1 . . . . . 32 U C3' . 52873 1 117 . 2 . 2 12 12 U C4' C 13 82.108 0.000 . 1 . . . . . 32 U C4' . 52873 1 118 . 2 . 2 12 12 U C5' C 13 64.577 0.000 . 1 . . . . . 32 U C5' . 52873 1 119 . 2 . 2 12 12 U C6 C 13 140.830 0.000 . 1 . . . . . 32 U C6 . 52873 1 120 . 2 . 2 13 13 U H1' H 1 5.689 0.000 . 1 . . . . . 33 U H1' . 52873 1 121 . 2 . 2 13 13 U H2' H 1 4.609 0.000 . 1 . . . . . 33 U H2' . 52873 1 122 . 2 . 2 13 13 U H4' H 1 4.467 0.000 . 1 . . . . . 33 U H4' . 52873 1 123 . 2 . 2 13 13 U H5' H 1 4.319 0.000 . 2 . . . . . 33 U H5' . 52873 1 124 . 2 . 2 13 13 U H5'' H 1 4.159 0.000 . 2 . . . . . 33 U H5'' . 52873 1 125 . 2 . 2 13 13 U H6 H 1 7.943 0.000 . 1 . . . . . 33 U H6 . 52873 1 126 . 2 . 2 13 13 U C1' C 13 89.731 0.000 . 1 . . . . . 33 U C1' . 52873 1 127 . 2 . 2 13 13 U C2' C 13 72.050 0.000 . 1 . . . . . 33 U C2' . 52873 1 128 . 2 . 2 13 13 U C4' C 13 80.849 0.000 . 1 . . . . . 33 U C4' . 52873 1 129 . 2 . 2 13 13 U C5' C 13 64.061 0.000 . 1 . . . . . 33 U C5' . 52873 1 130 . 2 . 2 13 13 U C6 C 13 140.687 0.000 . 1 . . . . . 33 U C6 . 52873 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 52873 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Iminos _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 2 '2D 1H-15N SOFAST-HMQC' . . . 52873 2 3 '2D NOESY with watergate and flip-back pulse' . . . 52873 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 $software_1 . . 52873 2 2 $software_2 . . 52873 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 3 3 U H3 H 1 13.288 0.000 . 1 . . . . . 3 U H3 . 52873 2 2 . 1 . 1 3 3 U N3 N 15 161.730 0.000 . 1 . . . . . 3 U N3 . 52873 2 3 . 1 . 1 4 4 G H1 H 1 11.622 0.000 . 1 . . . . . 4 G H1 . 52873 2 4 . 1 . 1 4 4 G N1 N 15 145.717 0.000 . 1 . . . . . 4 G N1 . 52873 2 5 . 1 . 1 5 5 G H1 H 1 12.167 0.000 . 1 . . . . . 5 G H1 . 52873 2 6 . 1 . 1 5 5 G N1 N 15 146.998 0.000 . 1 . . . . . 5 G N1 . 52873 2 7 . 1 . 1 12 12 I H1 H 1 11.875 0.000 . 1 . . . . . 12 I H1 . 52873 2 8 . 1 . 1 12 12 I N1 N 15 170.556 0.000 . 1 . . . . . 12 I N1 . 52873 2 9 . 1 . 1 14 14 U H3 H 1 13.921 0.000 . 1 . . . . . 14 U H3 . 52873 2 10 . 1 . 1 14 14 U N3 N 15 162.513 0.000 . 1 . . . . . 14 U N3 . 52873 2 11 . 1 . 1 17 17 G H1 H 1 11.644 0.000 . 1 . . . . . 17 G H1 . 52873 2 12 . 1 . 1 17 17 G N1 N 15 146.212 0.000 . 1 . . . . . 17 G N1 . 52873 2 13 . 1 . 1 19 19 G H1 H 1 12.908 0.000 . 1 . . . . . 19 G H1 . 52873 2 14 . 1 . 1 19 19 G N1 N 15 147.185 0.000 . 1 . . . . . 19 G N1 . 52873 2 15 . 2 . 2 3 3 U H3 H 1 13.836 0.000 . 1 . . . . . 23 U H3 . 52873 2 16 . 2 . 2 3 3 U N3 N 15 162.335 0.000 . 1 . . . . . 23 U N3 . 52873 2 17 . 2 . 2 5 5 G H1 H 1 11.956 0.000 . 1 . . . . . 25 G H1 . 52873 2 18 . 2 . 2 5 5 G N1 N 15 146.844 0.000 . 1 . . . . . 25 G N1 . 52873 2 19 . 2 . 2 6 6 G H1 H 1 11.874 0.000 . 1 . . . . . 26 G H1 . 52873 2 20 . 2 . 2 6 6 G N1 N 15 146.420 0.000 . 1 . . . . . 26 G N1 . 52873 2 21 . 2 . 2 8 8 G H1 H 1 13.100 0.000 . 1 . . . . . 28 G H1 . 52873 2 22 . 2 . 2 8 8 G N1 N 15 147.963 0.000 . 1 . . . . . 28 G N1 . 52873 2 23 . 2 . 2 9 9 U H3 H 1 10.958 0.000 . 1 . . . . . 29 U H3 . 52873 2 24 . 2 . 2 9 9 U N3 N 15 157.427 0.000 . 1 . . . . . 29 U N3 . 52873 2 25 . 2 . 2 14 14 G H1 H 1 12.166 0.000 . 1 . . . . . 34 G H1 . 52873 2 26 . 2 . 2 14 14 G N1 N 15 146.972 0.000 . 1 . . . . . 34 G N1 . 52873 2 27 . 2 . 2 15 15 U H3 H 1 14.044 0.000 . 1 . . . . . 35 U H3 . 52873 2 28 . 2 . 2 15 15 U N3 N 15 162.511 0.000 . 1 . . . . . 35 U N3 . 52873 2 29 . 2 . 2 19 19 G H1 H 1 13.336 0.000 . 1 . . . . . 39 G H1 . 52873 2 30 . 2 . 2 19 19 G N1 N 15 148.162 0.000 . 1 . . . . . 39 G N1 . 52873 2 stop_ save_