################################### # 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_chemical_shift_nisin _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_nisin _Assigned_chem_shift_list.Entry_ID 6146 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6146 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 ILE HA H 1 4.303 0.03 . 1 . . . . 1 . . . 6146 1 2 . 1 1 1 1 ILE CB C 13 36.014 0.05 . 1 . . . . 1 . . . 6146 1 3 . 1 1 1 1 ILE HB H 1 2.006 0.03 . 1 . . . . 1 . . . 6146 1 4 . 1 1 1 1 ILE CG1 C 13 27.053 0.05 . 2 . . . . 1 . . . 6146 1 5 . 1 1 1 1 ILE HG13 H 1 0.975 0.03 . 1 . . . . 1 . . . 6146 1 6 . 1 1 1 1 ILE HG12 H 1 0.975 0.03 . 1 . . . . 1 . . . 6146 1 7 . 1 1 1 1 ILE HD11 H 1 0.825 0.03 . 1 . . . . 1 . . . 6146 1 8 . 1 1 1 1 ILE HD12 H 1 0.825 0.03 . 1 . . . . 1 . . . 6146 1 9 . 1 1 1 1 ILE HD13 H 1 0.825 0.03 . 1 . . . . 1 . . . 6146 1 10 . 1 1 1 1 ILE HG21 H 1 0.764 0.03 . 1 . . . . 1 . . . 6146 1 11 . 1 1 1 1 ILE HG22 H 1 0.764 0.03 . 1 . . . . 1 . . . 6146 1 12 . 1 1 1 1 ILE HG23 H 1 0.764 0.03 . 1 . . . . 1 . . . 6146 1 13 . 1 1 2 2 DHB_2 N N 15 139.087 0.03 . 1 . . . . 2 . . . 6146 1 14 . 1 1 2 2 DHB_2 H H 1 12.663 0.03 . 1 . . . . 2 . . . 6146 1 15 . 1 1 2 2 DHB_2 HB H 1 6.033 0.03 . 1 . . . . 2 . . . 6146 1 16 . 1 1 2 2 DHB_2 CG2 C 13 15.423 0.05 . 1 . . . . 2 . . . 6146 1 17 . 1 1 2 2 DHB_2 HG21 H 1 1.642 0.03 . 1 . . . . 2 . . . 6146 1 18 . 1 1 3 3 ABA_2 N N 15 112.563 0.03 . 1 . . . . 3 . . . 6146 1 19 . 1 1 3 3 ABA_2 H H 1 7.867 0.03 . 1 . . . . 3 . . . 6146 1 20 . 1 1 3 3 ABA_2 CA C 13 56.408 0.05 . 1 . . . . 3 . . . 6146 1 21 . 1 1 3 3 ABA_2 HA H 1 4.276 0.03 . 1 . . . . 3 . . . 6146 1 22 . 1 1 3 3 ABA_2 HB2 H 1 3.066 0.03 . 2 . . . . 3 . . . 6146 1 23 . 1 1 3 3 ABA_2 HB1 H 1 3.250 0.03 . 2 . . . . 3 . . . 6146 1 24 . 1 1 4 4 ILE N N 15 115.293 0.03 . 1 . . . . 4 . . . 6146 1 25 . 1 1 4 4 ILE H H 1 8.327 0.03 . 1 . . . . 4 . . . 6146 1 26 . 1 1 4 4 ILE CA C 13 62.453 0.05 . 1 . . . . 4 . . . 6146 1 27 . 1 1 4 4 ILE HA H 1 3.967 0.03 . 1 . . . . 4 . . . 6146 1 28 . 1 1 4 4 ILE CB C 13 38.830 0.05 . 1 . . . . 4 . . . 6146 1 29 . 1 1 4 4 ILE HB H 1 1.782 0.03 . 1 . . . . 4 . . . 6146 1 30 . 1 1 4 4 ILE CG1 C 13 27.869 0.05 . 2 . . . . 4 . . . 6146 1 31 . 1 1 4 4 ILE HG13 H 1 1.107 0.03 . 2 . . . . 4 . . . 6146 1 32 . 1 1 4 4 ILE HG12 H 1 1.362 0.03 . 2 . . . . 4 . . . 6146 1 33 . 1 1 4 4 ILE CD1 C 13 13.992 0.05 . 1 . . . . 4 . . . 6146 1 34 . 1 1 4 4 ILE HD11 H 1 0.655 0.03 . 1 . . . . 4 . . . 6146 1 35 . 1 1 4 4 ILE HD12 H 1 0.655 0.03 . 1 . . . . 4 . . . 6146 1 36 . 1 1 4 4 ILE HD13 H 1 0.655 0.03 . 1 . . . . 4 . . . 6146 1 37 . 1 1 4 4 ILE HG21 H 1 0.778 0.03 . 4 . . . . 4 . . . 6146 1 38 . 1 1 4 4 ILE HG22 H 1 0.778 0.03 . 4 . . . . 4 . . . 6146 1 39 . 1 1 4 4 ILE HG23 H 1 0.778 0.03 . 4 . . . . 4 . . . 6146 1 40 . 1 1 5 5 DHA_2 N N 15 123.031 0.03 . 1 . . . . 5 . . . 6146 1 41 . 1 1 5 5 DHA_2 H H 1 8.224 0.03 . 1 . . . . 5 . . . 6146 1 42 . 1 1 5 5 DHA_2 HB1 H 1 6.253 0.03 . 2 . . . . 5 . . . 6146 1 43 . 1 1 5 5 DHA_2 HB2 H 1 5.458 0.03 . 2 . . . . 5 . . . 6146 1 44 . 1 1 6 6 LEU N N 15 118.175 0.03 . 1 . . . . 6 . . . 6146 1 45 . 1 1 6 6 LEU H H 1 9.380 0.03 . 1 . . . . 6 . . . 6146 1 46 . 1 1 6 6 LEU CA C 13 55.685 0.05 . 1 . . . . 6 . . . 6146 1 47 . 1 1 6 6 LEU HA H 1 3.568 0.03 . 1 . . . . 6 . . . 6146 1 48 . 1 1 6 6 LEU HB3 H 1 1.602 0.03 . 2 . . . . 6 . . . 6146 1 49 . 1 1 6 6 LEU HB2 H 1 1.539 0.03 . 2 . . . . 6 . . . 6146 1 50 . 1 1 6 6 LEU HG H 1 1.694 0.03 . 1 . . . . 6 . . . 6146 1 51 . 1 1 6 6 LEU HD11 H 1 0.832 0.03 . 4 . . . . 6 . . . 6146 1 52 . 1 1 6 6 LEU HD12 H 1 0.832 0.03 . 4 . . . . 6 . . . 6146 1 53 . 1 1 6 6 LEU HD13 H 1 0.832 0.03 . 4 . . . . 6 . . . 6146 1 54 . 1 1 6 6 LEU HD21 H 1 0.808 0.03 . 4 . . . . 6 . . . 6146 1 55 . 1 1 6 6 LEU HD22 H 1 0.808 0.03 . 4 . . . . 6 . . . 6146 1 56 . 1 1 6 6 LEU HD23 H 1 0.808 0.03 . 4 . . . . 6 . . . 6146 1 57 . 1 1 7 7 CYS N N 15 116.767 0.03 . 1 . . . . 7 . . . 6146 1 58 . 1 1 7 7 CYS H H 1 8.516 0.03 . 1 . . . . 7 . . . 6146 1 59 . 1 1 7 7 CYS CA C 13 55.167 0.05 . 1 . . . . 7 . . . 6146 1 60 . 1 1 7 7 CYS HA H 1 4.987 0.03 . 1 . . . . 7 . . . 6146 1 61 . 1 1 7 7 CYS CB C 13 27.801 0.05 . 1 . . . . 7 . . . 6146 1 62 . 1 1 7 7 CYS HB3 H 1 2.322 0.03 . 2 . . . . 7 . . . 6146 1 63 . 1 1 7 7 CYS HB2 H 1 3.053 0.03 . 2 . . . . 7 . . . 6146 1 64 . 1 1 8 8 MLN_2 N N 15 113.599 0.03 . 1 . . . . 8 . . . 6146 1 65 . 1 1 8 8 MLN_2 H H 1 10.209 0.03 . 1 . . . . 8 . . . 6146 1 66 . 1 1 8 8 MLN_2 CA C 13 59.984 0.05 . 1 . . . . 8 . . . 6146 1 67 . 1 1 8 8 MLN_2 HA H 1 4.788 0.03 . 1 . . . . 8 . . . 6146 1 68 . 1 1 8 8 MLN_2 CB C 13 50.304 0.05 . 1 . . . . 8 . . . 6146 1 69 . 1 1 8 8 MLN_2 HB H 1 3.300 0.03 . 1 . . . . 8 . . . 6146 1 70 . 1 1 8 8 MLN_2 HG21 H 1 1.031 0.03 . 1 . . . . 8 . . . 6146 1 71 . 1 1 9 9 PRO CA C 13 66.159 0.05 . 1 . . . . 9 . . . 6146 1 72 . 1 1 9 9 PRO HA H 1 4.409 0.03 . 1 . . . . 9 . . . 6146 1 73 . 1 1 9 9 PRO HB3 H 1 2.165 0.03 . 2 . . . . 9 . . . 6146 1 74 . 1 1 9 9 PRO HB2 H 1 1.449 0.03 . 2 . . . . 9 . . . 6146 1 75 . 1 1 9 9 PRO CG C 13 33.785 0.05 . 1 . . . . 9 . . . 6146 1 76 . 1 1 9 9 PRO HG3 H 1 1.710 0.03 . 2 . . . . 9 . . . 6146 1 77 . 1 1 9 9 PRO HG2 H 1 1.756 0.03 . 2 . . . . 9 . . . 6146 1 78 . 1 1 9 9 PRO HD3 H 1 3.187 0.03 . 2 . . . . 9 . . . 6146 1 79 . 1 1 9 9 PRO HD2 H 1 3.624 0.03 . 2 . . . . 9 . . . 6146 1 80 . 1 1 10 10 GLY N N 15 104.715 0.03 . 1 . . . . 10 . . . 6146 1 81 . 1 1 10 10 GLY H H 1 9.231 0.03 . 1 . . . . 10 . . . 6146 1 82 . 1 1 10 10 GLY HA3 H 1 4.196 0.03 . 2 . . . . 10 . . . 6146 1 83 . 1 1 10 10 GLY HA2 H 1 4.238 0.03 . 2 . . . . 10 . . . 6146 1 84 . 1 1 11 11 CYS N N 15 116.421 0.03 . 1 . . . . 11 . . . 6146 1 85 . 1 1 11 11 CYS H H 1 7.007 0.03 . 1 . . . . 11 . . . 6146 1 86 . 1 1 11 11 CYS CA C 13 55.244 0.05 . 1 . . . . 11 . . . 6146 1 87 . 1 1 11 11 CYS HA H 1 3.781 0.03 . 1 . . . . 11 . . . 6146 1 88 . 1 1 11 11 CYS HB3 H 1 2.911 0.03 . 1 . . . . 11 . . . 6146 1 89 . 1 1 11 11 CYS HB2 H 1 2.911 0.03 . 1 . . . . 11 . . . 6146 1 90 . 1 1 12 12 LYS N N 15 119.608 0.03 . 1 . . . . 12 . . . 6146 1 91 . 1 1 12 12 LYS H H 1 8.570 0.03 . 1 . . . . 12 . . . 6146 1 92 . 1 1 12 12 LYS HA H 1 4.103 0.03 . 1 . . . . 12 . . . 6146 1 93 . 1 1 12 12 LYS HB3 H 1 1.494 0.03 . 1 . . . . 12 . . . 6146 1 94 . 1 1 12 12 LYS HB2 H 1 1.494 0.03 . 1 . . . . 12 . . . 6146 1 95 . 1 1 12 12 LYS HG3 H 1 1.249 0.03 . 1 . . . . 12 . . . 6146 1 96 . 1 1 12 12 LYS HG2 H 1 1.249 0.03 . 1 . . . . 12 . . . 6146 1 97 . 1 1 12 12 LYS HD2 H 1 1.296 0.03 . 2 . . . . 12 . . . 6146 1 98 . 1 1 12 12 LYS HE3 H 1 2.719 0.03 . 1 . . . . 12 . . . 6146 1 99 . 1 1 12 12 LYS HE2 H 1 2.719 0.03 . 1 . . . . 12 . . . 6146 1 100 . 1 1 13 13 MLN_2 N N 15 113.433 0.03 . 1 . . . . 13 . . . 6146 1 101 . 1 1 13 13 MLN_2 H H 1 7.865 0.03 . 1 . . . . 13 . . . 6146 1 102 . 1 1 13 13 MLN_2 CA C 13 60.417 0.05 . 1 . . . . 13 . . . 6146 1 103 . 1 1 13 13 MLN_2 HA H 1 4.326 0.03 . 1 . . . . 13 . . . 6146 1 104 . 1 1 13 13 MLN_2 CB C 13 46.419 0.05 . 1 . . . . 13 . . . 6146 1 105 . 1 1 13 13 MLN_2 HB H 1 3.335 0.03 . 1 . . . . 13 . . . 6146 1 106 . 1 1 13 13 MLN_2 HG21 H 1 1.136 0.03 . 1 . . . . 13 . . . 6146 1 107 . 1 1 14 14 GLY N N 15 108.487 0.03 . 1 . . . . 14 . . . 6146 1 108 . 1 1 14 14 GLY H H 1 8.166 0.03 . 1 . . . . 14 . . . 6146 1 109 . 1 1 14 14 GLY CA C 13 44.833 0.05 . 1 . . . . 14 . . . 6146 1 110 . 1 1 14 14 GLY HA3 H 1 3.871 0.03 . 1 . . . . 14 . . . 6146 1 111 . 1 1 14 14 GLY HA2 H 1 3.871 0.03 . 1 . . . . 14 . . . 6146 1 112 . 1 1 15 15 ALA N N 15 118.614 0.03 . 1 . . . . 15 . . . 6146 1 113 . 1 1 15 15 ALA H H 1 8.644 0.03 . 1 . . . . 15 . . . 6146 1 114 . 1 1 15 15 ALA HA H 1 4.410 0.03 . 1 . . . . 15 . . . 6146 1 115 . 1 1 16 16 LEU N N 15 112.869 0.03 . 1 . . . . 16 . . . 6146 1 116 . 1 1 16 16 LEU H H 1 8.370 0.03 . 1 . . . . 16 . . . 6146 1 117 . 1 1 16 16 LEU CA C 13 55.904 0.05 . 1 . . . . 16 . . . 6146 1 118 . 1 1 16 16 LEU HA H 1 4.021 0.03 . 1 . . . . 16 . . . 6146 1 119 . 1 1 16 16 LEU HB3 H 1 1.595 0.03 . 1 . . . . 16 . . . 6146 1 120 . 1 1 16 16 LEU HB2 H 1 1.595 0.03 . 1 . . . . 16 . . . 6146 1 121 . 1 1 16 16 LEU HG H 1 1.252 0.03 . 1 . . . . 16 . . . 6146 1 122 . 1 1 16 16 LEU HD11 H 1 0.770 0.03 . 4 . . . . 16 . . . 6146 1 123 . 1 1 16 16 LEU HD12 H 1 0.770 0.03 . 4 . . . . 16 . . . 6146 1 124 . 1 1 16 16 LEU HD13 H 1 0.770 0.03 . 4 . . . . 16 . . . 6146 1 125 . 1 1 16 16 LEU HD21 H 1 0.759 0.03 . 4 . . . . 16 . . . 6146 1 126 . 1 1 16 16 LEU HD22 H 1 0.759 0.03 . 4 . . . . 16 . . . 6146 1 127 . 1 1 16 16 LEU HD23 H 1 0.759 0.03 . 4 . . . . 16 . . . 6146 1 128 . 1 1 17 17 MET N N 15 112.758 0.03 . 1 . . . . 17 . . . 6146 1 129 . 1 1 17 17 MET H H 1 7.243 0.03 . 1 . . . . 17 . . . 6146 1 130 . 1 1 17 17 MET HA H 1 4.306 0.03 . 1 . . . . 17 . . . 6146 1 131 . 1 1 17 17 MET CB C 13 33.486 0.05 . 1 . . . . 17 . . . 6146 1 132 . 1 1 17 17 MET HB3 H 1 2.062 0.03 . 1 . . . . 17 . . . 6146 1 133 . 1 1 17 17 MET HB2 H 1 2.062 0.03 . 1 . . . . 17 . . . 6146 1 134 . 1 1 17 17 MET HG3 H 1 2.057 0.03 . 2 . . . . 17 . . . 6146 1 135 . 1 1 17 17 MET HG2 H 1 2.080 0.03 . 2 . . . . 17 . . . 6146 1 136 . 1 1 18 18 GLY N N 15 103.008 0.03 . 1 . . . . 18 . . . 6146 1 137 . 1 1 18 18 GLY H H 1 7.576 0.03 . 1 . . . . 18 . . . 6146 1 138 . 1 1 18 18 GLY HA3 H 1 3.549 0.03 . 1 . . . . 18 . . . 6146 1 139 . 1 1 18 18 GLY HA2 H 1 3.549 0.03 . 1 . . . . 18 . . . 6146 1 140 . 1 1 19 19 CYS N N 15 114.361 0.03 . 1 . . . . 19 . . . 6146 1 141 . 1 1 19 19 CYS H H 1 8.167 0.03 . 1 . . . . 19 . . . 6146 1 142 . 1 1 19 19 CYS CA C 13 56.907 0.05 . 1 . . . . 19 . . . 6146 1 143 . 1 1 19 19 CYS HA H 1 4.216 0.03 . 1 . . . . 19 . . . 6146 1 144 . 1 1 19 19 CYS HB3 H 1 2.591 0.03 . 2 . . . . 19 . . . 6146 1 145 . 1 1 19 19 CYS HB2 H 1 2.795 0.03 . 2 . . . . 19 . . . 6146 1 146 . 1 1 20 20 ASN N N 15 116.361 0.03 . 1 . . . . 20 . . . 6146 1 147 . 1 1 20 20 ASN H H 1 8.364 0.03 . 1 . . . . 20 . . . 6146 1 148 . 1 1 20 20 ASN CA C 13 53.078 0.05 . 1 . . . . 20 . . . 6146 1 149 . 1 1 20 20 ASN HA H 1 4.413 0.03 . 1 . . . . 20 . . . 6146 1 150 . 1 1 20 20 ASN CB C 13 39.794 0.05 . 1 . . . . 20 . . . 6146 1 151 . 1 1 20 20 ASN HB3 H 1 2.474 0.03 . 2 . . . . 20 . . . 6146 1 152 . 1 1 20 20 ASN HB2 H 1 2.575 0.03 . 2 . . . . 20 . . . 6146 1 153 . 1 1 20 20 ASN ND2 N 15 111.061 0.03 . 1 . . . . 20 . . . 6146 1 154 . 1 1 20 20 ASN HD21 H 1 7.439 0.03 . 2 . . . . 20 . . . 6146 1 155 . 1 1 20 20 ASN HD22 H 1 6.932 0.03 . 2 . . . . 20 . . . 6146 1 156 . 1 1 21 21 MET N N 15 117.410 0.03 . 1 . . . . 21 . . . 6146 1 157 . 1 1 21 21 MET H H 1 7.913 0.03 . 1 . . . . 21 . . . 6146 1 158 . 1 1 21 21 MET CA C 13 54.499 0.05 . 1 . . . . 21 . . . 6146 1 159 . 1 1 21 21 MET HA H 1 4.313 0.03 . 1 . . . . 21 . . . 6146 1 160 . 1 1 21 21 MET CB C 13 32.513 0.05 . 1 . . . . 21 . . . 6146 1 161 . 1 1 21 21 MET HB3 H 1 1.755 0.03 . 2 . . . . 21 . . . 6146 1 162 . 1 1 21 21 MET HB2 H 1 2.368 0.03 . 2 . . . . 21 . . . 6146 1 163 . 1 1 21 21 MET CG C 13 34.272 0.05 . 1 . . . . 21 . . . 6146 1 164 . 1 1 21 21 MET HG3 H 1 1.923 0.03 . 2 . . . . 21 . . . 6146 1 165 . 1 1 21 21 MET HG2 H 1 2.453 0.03 . 2 . . . . 21 . . . 6146 1 166 . 1 1 22 22 LYS N N 15 121.123 0.03 . 1 . . . . 22 . . . 6146 1 167 . 1 1 22 22 LYS H H 1 8.169 0.03 . 1 . . . . 22 . . . 6146 1 168 . 1 1 22 22 LYS HA H 1 4.148 0.03 . 1 . . . . 22 . . . 6146 1 169 . 1 1 22 22 LYS HB3 H 1 1.579 0.03 . 1 . . . . 22 . . . 6146 1 170 . 1 1 22 22 LYS HB2 H 1 1.579 0.03 . 1 . . . . 22 . . . 6146 1 171 . 1 1 22 22 LYS HG3 H 1 1.252 0.03 . 1 . . . . 22 . . . 6146 1 172 . 1 1 22 22 LYS HG2 H 1 1.252 0.03 . 1 . . . . 22 . . . 6146 1 173 . 1 1 22 22 LYS HD2 H 1 1.347 0.03 . 2 . . . . 22 . . . 6146 1 174 . 1 1 22 22 LYS HE3 H 1 2.734 0.03 . 1 . . . . 22 . . . 6146 1 175 . 1 1 22 22 LYS HE2 H 1 2.734 0.03 . 1 . . . . 22 . . . 6146 1 176 . 1 1 23 23 MLN_2 N N 15 113.339 0.03 . 1 . . . . 23 . . . 6146 1 177 . 1 1 23 23 MLN_2 H H 1 8.399 0.03 . 1 . . . . 23 . . . 6146 1 178 . 1 1 23 23 MLN_2 CA C 13 60.891 0.05 . 1 . . . . 23 . . . 6146 1 179 . 1 1 23 23 MLN_2 HA H 1 4.706 0.03 . 1 . . . . 23 . . . 6146 1 180 . 1 1 23 23 MLN_2 CB C 13 49.604 0.05 . 1 . . . . 23 . . . 6146 1 181 . 1 1 23 23 MLN_2 HB H 1 3.408 0.03 . 1 . . . . 23 . . . 6146 1 182 . 1 1 23 23 MLN_2 HG21 H 1 1.162 0.03 . 1 . . . . 23 . . . 6146 1 183 . 1 1 24 24 ALA N N 15 127.281 0.03 . 1 . . . . 24 . . . 6146 1 184 . 1 1 24 24 ALA H H 1 7.968 0.03 . 1 . . . . 24 . . . 6146 1 185 . 1 1 24 24 ALA CA C 13 51.897 0.05 . 1 . . . . 24 . . . 6146 1 186 . 1 1 24 24 ALA HA H 1 4.563 0.03 . 1 . . . . 24 . . . 6146 1 187 . 1 1 24 24 ALA CB C 13 20.138 0.05 . 1 . . . . 24 . . . 6146 1 188 . 1 1 24 24 ALA HB1 H 1 1.252 0.03 . 1 . . . . 24 . . . 6146 1 189 . 1 1 24 24 ALA HB2 H 1 1.252 0.03 . 1 . . . . 24 . . . 6146 1 190 . 1 1 24 24 ALA HB3 H 1 1.252 0.03 . 1 . . . . 24 . . . 6146 1 191 . 1 1 25 25 MLN_2 N N 15 115.216 0.03 . 1 . . . . 25 . . . 6146 1 192 . 1 1 25 25 MLN_2 H H 1 8.681 0.03 . 1 . . . . 25 . . . 6146 1 193 . 1 1 25 25 MLN_2 CA C 13 61.971 0.05 . 1 . . . . 25 . . . 6146 1 194 . 1 1 25 25 MLN_2 HA H 1 4.568 0.03 . 1 . . . . 25 . . . 6146 1 195 . 1 1 25 25 MLN_2 CB C 13 47.840 0.05 . 1 . . . . 25 . . . 6146 1 196 . 1 1 25 25 MLN_2 HB H 1 3.345 0.03 . 1 . . . . 25 . . . 6146 1 197 . 1 1 25 25 MLN_2 HG21 H 1 1.247 0.03 . 1 . . . . 25 . . . 6146 1 198 . 1 1 26 26 CYS N N 15 118.666 0.03 . 1 . . . . 26 . . . 6146 1 199 . 1 1 26 26 CYS H H 1 7.647 0.03 . 1 . . . . 26 . . . 6146 1 200 . 1 1 26 26 CYS CA C 13 58.002 0.05 . 1 . . . . 26 . . . 6146 1 201 . 1 1 26 26 CYS HA H 1 3.702 0.03 . 1 . . . . 26 . . . 6146 1 202 . 1 1 26 26 CYS CB C 13 40.740 0.05 . 1 . . . . 26 . . . 6146 1 203 . 1 1 26 26 CYS HB3 H 1 2.749 0.03 . 2 . . . . 26 . . . 6146 1 204 . 1 1 26 26 CYS HB2 H 1 3.384 0.03 . 2 . . . . 26 . . . 6146 1 205 . 1 1 27 27 ASN N N 15 115.228 0.03 . 1 . . . . 27 . . . 6146 1 206 . 1 1 27 27 ASN H H 1 7.862 0.03 . 1 . . . . 27 . . . 6146 1 207 . 1 1 27 27 ASN CA C 13 52.968 0.05 . 1 . . . . 27 . . . 6146 1 208 . 1 1 27 27 ASN HA H 1 4.486 0.03 . 1 . . . . 27 . . . 6146 1 209 . 1 1 27 27 ASN CB C 13 38.360 0.05 . 1 . . . . 27 . . . 6146 1 210 . 1 1 27 27 ASN HB3 H 1 2.434 0.03 . 2 . . . . 27 . . . 6146 1 211 . 1 1 27 27 ASN HB2 H 1 2.559 0.03 . 2 . . . . 27 . . . 6146 1 212 . 1 1 27 27 ASN ND2 N 15 108.783 0.03 . 1 . . . . 27 . . . 6146 1 213 . 1 1 27 27 ASN HD21 H 1 7.283 0.03 . 2 . . . . 27 . . . 6146 1 214 . 1 1 27 27 ASN HD22 H 1 6.748 0.03 . 2 . . . . 27 . . . 6146 1 215 . 1 1 28 28 CYS N N 15 115.457 0.03 . 1 . . . . 28 . . . 6146 1 216 . 1 1 28 28 CYS H H 1 7.379 0.03 . 1 . . . . 28 . . . 6146 1 217 . 1 1 28 28 CYS CA C 13 55.253 0.05 . 1 . . . . 28 . . . 6146 1 218 . 1 1 28 28 CYS HA H 1 4.197 0.03 . 1 . . . . 28 . . . 6146 1 219 . 1 1 28 28 CYS HB3 H 1 2.550 0.03 . 2 . . . . 28 . . . 6146 1 220 . 1 1 28 28 CYS HB2 H 1 3.346 0.03 . 2 . . . . 28 . . . 6146 1 221 . 1 1 29 29 SER N N 15 114.560 0.03 . 1 . . . . 29 . . . 6146 1 222 . 1 1 29 29 SER H H 1 8.205 0.03 . 1 . . . . 29 . . . 6146 1 223 . 1 1 29 29 SER CA C 13 58.221 0.05 . 1 . . . . 29 . . . 6146 1 224 . 1 1 29 29 SER HA H 1 4.295 0.03 . 1 . . . . 29 . . . 6146 1 225 . 1 1 29 29 SER CB C 13 64.527 0.05 . 1 . . . . 29 . . . 6146 1 226 . 1 1 29 29 SER HB3 H 1 3.554 0.03 . 1 . . . . 29 . . . 6146 1 227 . 1 1 29 29 SER HB2 H 1 3.554 0.03 . 1 . . . . 29 . . . 6146 1 228 . 1 1 30 30 ILE N N 15 116.527 0.03 . 1 . . . . 30 . . . 6146 1 229 . 1 1 30 30 ILE H H 1 7.710 0.03 . 1 . . . . 30 . . . 6146 1 230 . 1 1 30 30 ILE HA H 1 4.122 0.03 . 1 . . . . 30 . . . 6146 1 231 . 1 1 30 30 ILE HB H 1 1.673 0.03 . 1 . . . . 30 . . . 6146 1 232 . 1 1 30 30 ILE CG1 C 13 27.057 0.05 . 2 . . . . 30 . . . 6146 1 233 . 1 1 30 30 ILE HG13 H 1 1.004 0.03 . 1 . . . . 30 . . . 6146 1 234 . 1 1 30 30 ILE HG12 H 1 1.250 0.03 . 1 . . . . 30 . . . 6146 1 235 . 1 1 30 30 ILE HD11 H 1 1.001 0.03 . 1 . . . . 30 . . . 6146 1 236 . 1 1 30 30 ILE HD12 H 1 1.001 0.03 . 1 . . . . 30 . . . 6146 1 237 . 1 1 30 30 ILE HD13 H 1 1.001 0.03 . 1 . . . . 30 . . . 6146 1 238 . 1 1 30 30 ILE CG2 C 13 14.420 0.05 . 2 . . . . 30 . . . 6146 1 239 . 1 1 30 30 ILE HG21 H 1 0.727 0.03 . 1 . . . . 30 . . . 6146 1 240 . 1 1 30 30 ILE HG22 H 1 0.727 0.03 . 1 . . . . 30 . . . 6146 1 241 . 1 1 30 30 ILE HG23 H 1 0.727 0.03 . 1 . . . . 30 . . . 6146 1 242 . 1 1 31 31 HIS N N 15 120.301 0.03 . 1 . . . . 31 . . . 6146 1 243 . 1 1 31 31 HIS H H 1 8.077 0.03 . 1 . . . . 31 . . . 6146 1 244 . 1 1 31 31 HIS CA C 13 55.727 0.05 . 1 . . . . 31 . . . 6146 1 245 . 1 1 31 31 HIS HA H 1 4.508 0.03 . 1 . . . . 31 . . . 6146 1 246 . 1 1 31 31 HIS CB C 13 32.403 0.05 . 1 . . . . 31 . . . 6146 1 247 . 1 1 31 31 HIS HB3 H 1 2.753 0.03 . 2 . . . . 31 . . . 6146 1 248 . 1 1 31 31 HIS HB2 H 1 2.909 0.03 . 2 . . . . 31 . . . 6146 1 249 . 1 1 31 31 HIS HD2 H 1 6.725 0.03 . 2 . . . . 31 . . . 6146 1 250 . 1 1 32 32 VAL N N 15 115.253 0.03 . 1 . . . . 32 . . . 6146 1 251 . 1 1 32 32 VAL H H 1 7.938 0.03 . 1 . . . . 32 . . . 6146 1 252 . 1 1 32 32 VAL CA C 13 61.786 0.05 . 1 . . . . 32 . . . 6146 1 253 . 1 1 32 32 VAL HA H 1 4.174 0.03 . 1 . . . . 32 . . . 6146 1 254 . 1 1 32 32 VAL HB H 1 1.999 0.03 . 1 . . . . 32 . . . 6146 1 255 . 1 1 32 32 VAL HG21 H 1 0.801 0.03 . 4 . . . . 32 . . . 6146 1 256 . 1 1 32 32 VAL HG22 H 1 0.801 0.03 . 4 . . . . 32 . . . 6146 1 257 . 1 1 32 32 VAL HG23 H 1 0.801 0.03 . 4 . . . . 32 . . . 6146 1 258 . 1 1 32 32 VAL HG11 H 1 0.809 0.03 . 4 . . . . 32 . . . 6146 1 259 . 1 1 32 32 VAL HG12 H 1 0.809 0.03 . 4 . . . . 32 . . . 6146 1 260 . 1 1 32 32 VAL HG13 H 1 0.809 0.03 . 4 . . . . 32 . . . 6146 1 261 . 1 1 33 33 DHA_2 N N 15 126.596 0.03 . 1 . . . . 33 . . . 6146 1 262 . 1 1 33 33 DHA_2 H H 1 9.169 0.03 . 1 . . . . 33 . . . 6146 1 263 . 1 1 33 33 DHA_2 HB1 H 1 5.958 0.03 . 2 . . . . 33 . . . 6146 1 264 . 1 1 33 33 DHA_2 HB2 H 1 5.499 0.03 . 2 . . . . 33 . . . 6146 1 265 . 1 1 34 34 LYS N N 15 117.620 0.03 . 1 . . . . 34 . . . 6146 1 266 . 1 1 34 34 LYS H H 1 8.053 0.03 . 1 . . . . 34 . . . 6146 1 267 . 1 1 34 34 LYS CA C 13 56.467 0.05 . 1 . . . . 34 . . . 6146 1 268 . 1 1 34 34 LYS HA H 1 4.053 0.03 . 1 . . . . 34 . . . 6146 1 269 . 1 1 34 34 LYS HB3 H 1 1.635 0.03 . 2 . . . . 34 . . . 6146 1 270 . 1 1 34 34 LYS HB2 H 1 1.722 0.03 . 2 . . . . 34 . . . 6146 1 271 . 1 1 34 34 LYS HG3 H 1 1.285 0.03 . 1 . . . . 34 . . . 6146 1 272 . 1 1 34 34 LYS HG2 H 1 1.285 0.03 . 1 . . . . 34 . . . 6146 1 273 . 1 1 34 34 LYS CE C 13 41.822 0.05 . 1 . . . . 34 . . . 6146 1 274 . 1 1 34 34 LYS HE3 H 1 2.724 0.03 . 1 . . . . 34 . . . 6146 1 275 . 1 1 34 34 LYS HE2 H 1 2.724 0.03 . 1 . . . . 34 . . . 6146 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 39 6146 1 1 38 6146 1 1 37 6146 1 2 56 6146 1 2 55 6146 1 2 54 6146 1 2 53 6146 1 2 52 6146 1 2 51 6146 1 3 127 6146 1 3 126 6146 1 3 125 6146 1 3 124 6146 1 3 123 6146 1 3 122 6146 1 4 260 6146 1 4 259 6146 1 4 258 6146 1 4 257 6146 1 4 256 6146 1 4 255 6146 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_chemical_shift_3LII _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_3LII _Assigned_chem_shift_list.Entry_ID 6146 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6146 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 . 2 2 1 1 ALA H H 1 7.114 0.03 . 1 . . . . 1 . . . 6146 2 2 . 2 2 1 1 ALA CA C 13 58.208 0.03 . 1 . . . . 1 . . . 6146 2 3 . 2 2 1 1 ALA HA H 1 4.112 0.03 . 1 . . . . 1 . . . 6146 2 4 . 2 2 1 1 ALA CB C 13 19.484 0.03 . 1 . . . . 1 . . . 6146 2 5 . 2 2 1 1 ALA HB1 H 1 1.229 0.03 . 1 . . . . 1 . . . 6146 2 6 . 2 2 1 1 ALA HB2 H 1 1.229 0.03 . 1 . . . . 1 . . . 6146 2 7 . 2 2 1 1 ALA HB3 H 1 1.229 0.03 . 1 . . . . 1 . . . 6146 2 8 . 2 2 2 2 DGL H H 1 7.302 0.03 . 1 . . . . 2 . . . 6146 2 9 . 2 2 2 2 DGL CA C 13 56.160 0.03 . 1 . . . . 2 . . . 6146 2 10 . 2 2 2 2 DGL HA H 1 3.824 0.03 . 1 . . . . 2 . . . 6146 2 11 . 2 2 2 2 DGL CB C 13 5.681 0.03 . 1 . . . . 2 . . . 6146 2 12 . 2 2 2 2 DGL HB2 H 1 1.659 0.03 . 2 . . . . 2 . . . 6146 2 13 . 2 2 2 2 DGL HB1 H 1 1.659 0.03 . 2 . . . . 2 . . . 6146 2 14 . 2 2 2 2 DGL CG C 13 9.307 0.03 . 1 . . . . 2 . . . 6146 2 15 . 2 2 2 2 DGL HG2 H 1 1.981 0.03 . 2 . . . . 2 . . . 6146 2 16 . 2 2 2 2 DGL HG1 H 1 2.105 0.03 . 2 . . . . 2 . . . 6146 2 17 . 2 2 3 3 LYS H H 1 7.951 0.03 . 1 . . . . 3 . . . 6146 2 18 . 2 2 3 3 LYS CA C 13 56.023 0.03 . 1 . . . . 3 . . . 6146 2 19 . 2 2 3 3 LYS HA H 1 4.141 0.03 . 1 . . . . 3 . . . 6146 2 20 . 2 2 3 3 LYS HB3 H 1 1.548 0.03 . 2 . . . . 3 . . . 6146 2 21 . 2 2 3 3 LYS HB2 H 1 1.617 0.03 . 2 . . . . 3 . . . 6146 2 22 . 2 2 3 3 LYS HG3 H 1 1.321 0.03 . 2 . . . . 3 . . . 6146 2 23 . 2 2 3 3 LYS HG2 H 1 1.374 0.03 . 2 . . . . 3 . . . 6146 2 24 . 2 2 3 3 LYS HD2 H 1 1.486 0.03 . 2 . . . . 3 . . . 6146 2 25 . 2 2 3 3 LYS HE3 H 1 2.754 0.03 . 1 . . . . 3 . . . 6146 2 26 . 2 2 3 3 LYS HE2 H 1 2.754 0.03 . 1 . . . . 3 . . . 6146 2 27 . 2 2 4 4 DAL H H 1 8.047 0.03 . 1 . . . . 4 . . . 6146 2 28 . 2 2 4 4 DAL CA C 13 51.769 0.03 . 1 . . . . 4 . . . 6146 2 29 . 2 2 4 4 DAL HA H 1 4.121 0.03 . 1 . . . . 4 . . . 6146 2 30 . 2 2 4 4 DAL CB C 13 21.205 0.03 . 1 . . . . 4 . . . 6146 2 31 . 2 2 4 4 DAL HB1 H 1 1.168 0.03 . 1 . . . . 4 . . . 6146 2 32 . 2 2 5 5 DAL H H 1 7.530 0.03 . 1 . . . . 5 . . . 6146 2 33 . 2 2 5 5 DAL CA C 13 52.022 0.03 . 1 . . . . 5 . . . 6146 2 34 . 2 2 5 5 DAL HA H 1 3.909 0.03 . 1 . . . . 5 . . . 6146 2 35 . 2 2 5 5 DAL CB C 13 20.810 0.03 . 1 . . . . 5 . . . 6146 2 36 . 2 2 5 5 DAL HB1 H 1 1.178 0.03 . 1 . . . . 5 . . . 6146 2 37 . 2 2 6 6 NAG H1 H 1 4.279 0.03 . 1 . . . . 6 . . . 6146 2 38 . 2 2 6 6 NAG C2 C 13 67.971 0.03 . 1 . . . . 6 . . . 6146 2 39 . 2 2 6 6 NAG H2 H 1 3.602 0.03 . 1 . . . . 6 . . . 6146 2 40 . 2 2 6 6 NAG HN2 H 1 8.110 0.03 . 1 . . . . 6 . . . 6146 2 41 . 2 2 6 6 NAG H3 H 1 3.249 0.03 . 1 . . . . 6 . . . 6146 2 42 . 2 2 6 6 NAG C4 C 13 73.846 0.03 . 1 . . . . 6 . . . 6146 2 43 . 2 2 6 6 NAG H4 H 1 3.085 0.03 . 1 . . . . 6 . . . 6146 2 44 . 2 2 6 6 NAG C5 C 13 79.377 0.03 . 1 . . . . 6 . . . 6146 2 45 . 2 2 6 6 NAG H5 H 1 3.005 0.03 . 1 . . . . 6 . . . 6146 2 46 . 2 2 6 6 NAG H61 H 1 3.251 0.03 . 9 . . . . 6 . . . 6146 2 47 . 2 2 6 6 NAG H62 H 1 3.069 0.03 . 9 . . . . 6 . . . 6146 2 48 . 2 2 6 6 NAG C8 C 13 25.830 0.03 . 1 . . . . 6 . . . 6146 2 49 . 2 2 6 6 NAG H81 H 1 1.989 0.03 . 4 . . . . 6 . . . 6146 2 50 . 2 2 6 6 NAG H82 H 1 1.989 0.03 . 4 . . . . 6 . . . 6146 2 51 . 2 2 6 6 NAG H83 H 1 1.989 0.03 . 4 . . . . 6 . . . 6146 2 52 . 2 2 7 7 NAM_2 H1 H 1 4.931 0.03 . 1 . . . . 7 . . . 6146 2 53 . 2 2 7 7 NAM_2 C2 C 13 56.135 0.03 . 1 . . . . 7 . . . 6146 2 54 . 2 2 7 7 NAM_2 H2 H 1 3.862 0.03 . 1 . . . . 7 . . . 6146 2 55 . 2 2 7 7 NAM_2 HN2 H 1 7.021 0.03 . 1 . . . . 7 . . . 6146 2 56 . 2 2 7 7 NAM_2 C3 C 13 75.881 0.03 . 1 . . . . 7 . . . 6146 2 57 . 2 2 7 7 NAM_2 H3 H 1 3.613 0.03 . 1 . . . . 7 . . . 6146 2 58 . 2 2 7 7 NAM_2 C4 C 13 75.416 0.03 . 1 . . . . 7 . . . 6146 2 59 . 2 2 7 7 NAM_2 H4 H 1 3.714 0.03 . 1 . . . . 7 . . . 6146 2 60 . 2 2 7 7 NAM_2 C8 C 13 26.135 0.03 . 1 . . . . 7 . . . 6146 2 61 . 2 2 7 7 NAM_2 H81 H 1 1.813 0.03 . 4 . . . . 7 . . . 6146 2 62 . 2 2 7 7 NAM_2 H82 H 1 1.813 0.03 . 4 . . . . 7 . . . 6146 2 63 . 2 2 7 7 NAM_2 H83 H 1 1.813 0.03 . 4 . . . . 7 . . . 6146 2 64 . 2 2 7 7 NAM_2 C9 C 13 79.997 0.03 . 1 . . . . 7 . . . 6146 2 65 . 2 2 7 7 NAM_2 H9 H 1 4.133 0.03 . 1 . . . . 7 . . . 6146 2 66 . 2 2 7 7 NAM_2 C11 C 13 22.326 0.03 . 2 . . . . 7 . . . 6146 2 67 . 2 2 7 7 NAM_2 H111 H 1 1.297 0.03 . 4 . . . . 7 . . . 6146 2 68 . 2 2 7 7 NAM_2 H112 H 1 1.297 0.03 . 4 . . . . 7 . . . 6146 2 69 . 2 2 7 7 NAM_2 H113 H 1 1.297 0.03 . 4 . . . . 7 . . . 6146 2 70 . 2 2 8 8 POP PA P 31 -14.140 . . 1 . . . . 8 . . . 6146 2 71 . 2 2 8 8 POP PB P 31 -13.550 . . 1 . . . . 8 . . . 6146 2 72 . 2 2 9 9 TPL_2 C1 C 13 64.601 0.03 . 1 . . . . 9 . . . 6146 2 73 . 2 2 9 9 TPL_2 H11 H 1 4.328 0.03 . 9 . . . . 9 . . . 6146 2 74 . 2 2 9 9 TPL_2 H12 H 1 4.243 0.03 . 9 . . . . 9 . . . 6146 2 75 . 2 2 9 9 TPL_2 H2 H 1 5.654 0.03 . 1 . . . . 9 . . . 6146 2 76 . 2 2 9 9 TPL_2 H41 H 1 1.891 0.03 . 9 . . . . 9 . . . 6146 2 77 . 2 2 9 9 TPL_2 H42 H 1 1.538 0.03 . 9 . . . . 9 . . . 6146 2 78 . 2 2 9 9 TPL_2 C5 C 13 18.937 0.03 . 1 . . . . 9 . . . 6146 2 79 . 2 2 9 9 TPL_2 H51 H 1 1.606 0.03 . 4 . . . . 9 . . . 6146 2 80 . 2 2 9 9 TPL_2 H52 H 1 1.606 0.03 . 4 . . . . 9 . . . 6146 2 81 . 2 2 9 9 TPL_2 H53 H 1 1.606 0.03 . 4 . . . . 9 . . . 6146 2 82 . 2 2 10 10 TPL_2 C1 C 13 29.212 0.03 . 1 . . . . 10 . . . 6146 2 83 . 2 2 10 10 TPL_2 H11 H 1 2.097 0.03 . 9 . . . . 10 . . . 6146 2 84 . 2 2 10 10 TPL_2 H12 H 1 1.988 0.03 . 9 . . . . 10 . . . 6146 2 85 . 2 2 10 10 TPL_2 H2 H 1 5.062 0.03 . 1 . . . . 10 . . . 6146 2 86 . 2 2 10 10 TPL_2 H41 H 1 1.592 0.03 . 9 . . . . 10 . . . 6146 2 87 . 2 2 10 10 TPL_2 C5 C 13 18.898 0.03 . 1 . . . . 10 . . . 6146 2 88 . 2 2 10 10 TPL_2 H51 H 1 1.537 0.03 . 4 . . . . 10 . . . 6146 2 89 . 2 2 10 10 TPL_2 H52 H 1 1.537 0.03 . 4 . . . . 10 . . . 6146 2 90 . 2 2 10 10 TPL_2 H53 H 1 1.537 0.03 . 4 . . . . 10 . . . 6146 2 91 . 2 2 11 11 TPL_2 H2 H 1 5.009 0.03 . 1 . . . . 11 . . . 6146 2 92 . 2 2 11 11 TPL_2 C4 C 13 28.608 0.03 . 1 . . . . 11 . . . 6146 2 93 . 2 2 11 11 TPL_2 H41 H 1 1.591 0.03 . 9 . . . . 11 . . . 6146 2 94 . 2 2 11 11 TPL_2 H42 H 1 1.591 0.03 . 9 . . . . 11 . . . 6146 2 95 . 2 2 11 11 TPL_2 C5 C 13 20.656 0.03 . 1 . . . . 11 . . . 6146 2 96 . 2 2 11 11 TPL_2 H51 H 1 1.517 0.03 . 4 . . . . 11 . . . 6146 2 97 . 2 2 11 11 TPL_2 H52 H 1 1.517 0.03 . 4 . . . . 11 . . . 6146 2 98 . 2 2 11 11 TPL_2 H53 H 1 1.517 0.03 . 4 . . . . 11 . . . 6146 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 51 6146 2 1 50 6146 2 1 49 6146 2 2 67 6146 2 2 63 6146 2 2 61 6146 2 3 69 6146 2 3 68 6146 2 4 81 6146 2 4 80 6146 2 4 79 6146 2 5 90 6146 2 5 89 6146 2 5 88 6146 2 6 98 6146 2 6 97 6146 2 6 96 6146 2 stop_ save_