################################### # 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 15068 _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 '150ms TOCSY' . . . 15068 1 2 '250ms NOESY' . . . 15068 1 3 DOSY . . . 15068 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 SER HA H 1 4.505 0.006 . 1 . . . . 1 S HA . 15068 1 2 . 1 1 1 1 SER HB2 H 1 2.795 0.006 . 2 . . . . 1 S HB2 . 15068 1 3 . 1 1 1 1 SER HB3 H 1 3.336 0.011 . 2 . . . . 1 S HB3 . 15068 1 4 . 1 1 4 4 LEU HA H 1 4.272 0.006 . 1 . . . . 4 L HA . 15068 1 5 . 1 1 4 4 LEU HB2 H 1 1.662 0.001 . 1 . . . . 4 L HB . 15068 1 6 . 1 1 4 4 LEU HB3 H 1 1.662 0.001 . 1 . . . . 4 L HB . 15068 1 7 . 1 1 4 4 LEU HG H 1 1.720 0.010 . 1 . . . . 4 L HG . 15068 1 8 . 1 1 4 4 LEU HD11 H 1 0.904 0.012 . 1 . . . . 4 L HD1 . 15068 1 9 . 1 1 4 4 LEU HD12 H 1 0.904 0.012 . 1 . . . . 4 L HD1 . 15068 1 10 . 1 1 4 4 LEU HD13 H 1 0.904 0.012 . 1 . . . . 4 L HD1 . 15068 1 11 . 1 1 4 4 LEU HD21 H 1 0.973 0.009 . 1 . . . . 4 L HD2 . 15068 1 12 . 1 1 4 4 LEU HD22 H 1 0.973 0.009 . 1 . . . . 4 L HD2 . 15068 1 13 . 1 1 4 4 LEU HD23 H 1 0.973 0.009 . 1 . . . . 4 L HD2 . 15068 1 14 . 1 1 5 5 SER H H 1 7.998 0.008 . 1 . . . . 5 S HN . 15068 1 15 . 1 1 5 5 SER HA H 1 4.054 0.001 . 1 . . . . 5 S HA . 15068 1 16 . 1 1 6 6 THR H H 1 7.785 0.011 . 1 . . . . 6 T HN . 15068 1 17 . 1 1 6 6 THR HA H 1 4.282 0.009 . 1 . . . . 6 T HA . 15068 1 18 . 1 1 6 6 THR HB H 1 3.950 0.008 . 1 . . . . 6 T HB . 15068 1 19 . 1 1 6 6 THR HG21 H 1 1.253 0.007 . 1 . . . . 6 T HG2 . 15068 1 20 . 1 1 6 6 THR HG22 H 1 1.253 0.007 . 1 . . . . 6 T HG2 . 15068 1 21 . 1 1 6 6 THR HG23 H 1 1.253 0.007 . 1 . . . . 6 T HG2 . 15068 1 22 . 1 1 7 7 PHE H H 1 7.941 0.011 . 1 . . . . 7 F HN . 15068 1 23 . 1 1 7 7 PHE HA H 1 4.238 0.009 . 1 . . . . 7 F HA . 15068 1 24 . 1 1 7 7 PHE HB3 H 1 3.203 0.012 . 2 . . . . 7 F HB3 . 15068 1 25 . 1 1 7 7 PHE HD1 H 1 7.077 0.010 . 1 . . . . 7 F HD . 15068 1 26 . 1 1 7 7 PHE HD2 H 1 7.077 0.010 . 1 . . . . 7 F HD . 15068 1 27 . 1 1 7 7 PHE HE1 H 1 7.160 0.011 . 1 . . . . 7 F HE . 15068 1 28 . 1 1 7 7 PHE HE2 H 1 7.160 0.011 . 1 . . . . 7 F HE . 15068 1 29 . 1 1 8 8 PHE H H 1 8.438 0.008 . 1 . . . . 8 F HN . 15068 1 30 . 1 1 8 8 PHE HA H 1 4.245 0.007 . 1 . . . . 8 F HA . 15068 1 31 . 1 1 8 8 PHE HB3 H 1 3.254 0.009 . 2 . . . . 8 F HB3 . 15068 1 32 . 1 1 8 8 PHE HD1 H 1 7.240 0.010 . 1 . . . . 8 F HD . 15068 1 33 . 1 1 8 8 PHE HD2 H 1 7.240 0.010 . 1 . . . . 8 F HD . 15068 1 34 . 1 1 8 8 PHE HE1 H 1 7.320 0.009 . 1 . . . . 8 F HE . 15068 1 35 . 1 1 8 8 PHE HE2 H 1 7.320 0.009 . 1 . . . . 8 F HE . 15068 1 36 . 1 1 9 9 ARG H H 1 8.074 0.010 . 1 . . . . 9 R HN . 15068 1 37 . 1 1 9 9 ARG HA H 1 4.057 0.009 . 1 . . . . 9 R HA . 15068 1 38 . 1 1 9 9 ARG HB2 H 1 1.982 0.011 . 2 . . . . 9 R HB2 . 15068 1 39 . 1 1 9 9 ARG HB3 H 1 2.122 0.008 . 2 . . . . 9 R HB3 . 15068 1 40 . 1 1 9 9 ARG HG2 H 1 1.739 0.010 . 1 . . . . 9 R HG . 15068 1 41 . 1 1 9 9 ARG HG3 H 1 1.739 0.010 . 1 . . . . 9 R HG . 15068 1 42 . 1 1 9 9 ARG HD2 H 1 3.240 0.012 . 1 . . . . 9 R HD . 15068 1 43 . 1 1 9 9 ARG HD3 H 1 3.240 0.012 . 1 . . . . 9 R HD . 15068 1 44 . 1 1 10 10 LEU H H 1 8.288 0.008 . 1 . . . . 10 L HN . 15068 1 45 . 1 1 10 10 LEU HA H 1 4.075 0.012 . 1 . . . . 10 L HA . 15068 1 46 . 1 1 10 10 LEU HB2 H 1 1.777 0.012 . 2 . . . . 10 L HB2 . 15068 1 47 . 1 1 10 10 LEU HB3 H 1 1.838 0.016 . 2 . . . . 10 L HB3 . 15068 1 48 . 1 1 10 10 LEU HG H 1 1.553 0.010 . 1 . . . . 10 L HG . 15068 1 49 . 1 1 10 10 LEU HD11 H 1 0.872 0.009 . 2 . . . . 10 L HD . 15068 1 50 . 1 1 10 10 LEU HD12 H 1 0.872 0.009 . 2 . . . . 10 L HD . 15068 1 51 . 1 1 10 10 LEU HD13 H 1 0.872 0.009 . 2 . . . . 10 L HD . 15068 1 52 . 1 1 10 10 LEU HD21 H 1 0.872 0.009 . 2 . . . . 10 L HD . 15068 1 53 . 1 1 10 10 LEU HD22 H 1 0.872 0.009 . 2 . . . . 10 L HD . 15068 1 54 . 1 1 10 10 LEU HD23 H 1 0.872 0.009 . 2 . . . . 10 L HD . 15068 1 55 . 1 1 11 11 PHE H H 1 9.017 0.009 . 1 . . . . 11 F HN . 15068 1 56 . 1 1 11 11 PHE HA H 1 4.041 0.008 . 1 . . . . 11 F HA . 15068 1 57 . 1 1 11 11 PHE HB2 H 1 2.763 0.013 . 2 . . . . 11 F HB2 . 15068 1 58 . 1 1 11 11 PHE HB3 H 1 2.899 0.009 . 2 . . . . 11 F HB3 . 15068 1 59 . 1 1 11 11 PHE HD1 H 1 7.057 0.011 . 1 . . . . 11 F HD . 15068 1 60 . 1 1 11 11 PHE HD2 H 1 7.057 0.011 . 1 . . . . 11 F HD . 15068 1 61 . 1 1 11 11 PHE HE1 H 1 7.186 0.016 . 1 . . . . 11 F HE . 15068 1 62 . 1 1 11 11 PHE HE2 H 1 7.186 0.016 . 1 . . . . 11 F HE . 15068 1 63 . 1 1 12 12 ASN H H 1 8.172 0.010 . 1 . . . . 12 N HN . 15068 1 64 . 1 1 12 12 ASN HA H 1 4.346 0.008 . 1 . . . . 12 N HA . 15068 1 65 . 1 1 12 12 ASN HB2 H 1 2.587 0.010 . 2 . . . . 12 N HB2 . 15068 1 66 . 1 1 12 12 ASN HB3 H 1 2.769 0.007 . 2 . . . . 12 N HB3 . 15068 1 67 . 1 1 12 12 ASN HD21 H 1 5.498 0.007 . 2 . . . . 12 N HND2 . 15068 1 68 . 1 1 12 12 ASN HD22 H 1 6.837 0.007 . 2 . . . . 12 N HND3 . 15068 1 69 . 1 1 13 13 ARG H H 1 8.385 0.011 . 1 . . . . 13 R HN . 15068 1 70 . 1 1 13 13 ARG HA H 1 4.100 0.015 . 1 . . . . 13 R HA . 15068 1 71 . 1 1 13 13 ARG HB3 H 1 1.988 0.010 . 2 . . . . 13 R HB3 . 15068 1 72 . 1 1 13 13 ARG HG2 H 1 1.729 0.011 . 1 . . . . 13 R HG . 15068 1 73 . 1 1 13 13 ARG HG3 H 1 1.729 0.011 . 1 . . . . 13 R HG . 15068 1 74 . 1 1 13 13 ARG HD2 H 1 3.235 0.014 . 1 . . . . 13 R HD . 15068 1 75 . 1 1 13 13 ARG HD3 H 1 3.235 0.014 . 1 . . . . 13 R HD . 15068 1 76 . 1 1 14 14 SER H H 1 8.166 0.009 . 1 . . . . 14 S HN . 15068 1 77 . 1 1 14 14 SER HA H 1 4.161 0.001 . 1 . . . . 14 S HA . 15068 1 78 . 1 1 14 14 SER HB2 H 1 3.845 0.003 . 2 . . . . 14 S HB2 . 15068 1 79 . 1 1 14 14 SER HB3 H 1 3.920 0.001 . 2 . . . . 14 S HB3 . 15068 1 80 . 1 1 15 15 PHE H H 1 8.098 0.009 . 1 . . . . 15 F HN . 15068 1 81 . 1 1 15 15 PHE HA H 1 4.227 0.011 . 1 . . . . 15 F HA . 15068 1 82 . 1 1 15 15 PHE HB2 H 1 2.829 0.013 . 2 . . . . 15 F HB2 . 15068 1 83 . 1 1 15 15 PHE HB3 H 1 2.969 0.010 . 2 . . . . 15 F HB3 . 15068 1 84 . 1 1 15 15 PHE HD1 H 1 7.099 0.043 . 1 . . . . 15 F HD . 15068 1 85 . 1 1 15 15 PHE HD2 H 1 7.099 0.043 . 1 . . . . 15 F HD . 15068 1 86 . 1 1 15 15 PHE HE1 H 1 7.167 0.013 . 1 . . . . 15 F HE . 15068 1 87 . 1 1 15 15 PHE HE2 H 1 7.167 0.013 . 1 . . . . 15 F HE . 15068 1 88 . 1 1 16 16 THR H H 1 7.787 0.012 . 1 . . . . 16 T HN . 15068 1 89 . 1 1 16 16 THR HA H 1 4.296 0.012 . 1 . . . . 16 T HA . 15068 1 90 . 1 1 16 16 THR HB H 1 3.963 0.010 . 1 . . . . 16 T HB . 15068 1 91 . 1 1 16 16 THR HG21 H 1 1.317 0.008 . 1 . . . . 16 T HG2 . 15068 1 92 . 1 1 16 16 THR HG22 H 1 1.317 0.008 . 1 . . . . 16 T HG2 . 15068 1 93 . 1 1 16 16 THR HG23 H 1 1.317 0.008 . 1 . . . . 16 T HG2 . 15068 1 94 . 1 1 17 17 GLN H H 1 7.818 0.010 . 1 . . . . 17 Q HN . 15068 1 95 . 1 1 17 17 GLN HA H 1 4.153 0.008 . 1 . . . . 17 Q HA . 15068 1 96 . 1 1 17 17 GLN HB2 H 1 2.124 0.014 . 2 . . . . 17 Q HB2 . 15068 1 97 . 1 1 17 17 GLN HB3 H 1 2.160 0.012 . 2 . . . . 17 Q HB3 . 15068 1 98 . 1 1 17 17 GLN HG2 H 1 2.364 0.016 . 2 . . . . 17 Q HG2 . 15068 1 99 . 1 1 17 17 GLN HG3 H 1 2.438 0.012 . 2 . . . . 17 Q HG3 . 15068 1 100 . 1 1 17 17 GLN HE21 H 1 6.049 0.009 . 2 . . . . 17 Q HN22 . 15068 1 101 . 1 1 17 17 GLN HE22 H 1 7.027 0.005 . 2 . . . . 17 Q HN23 . 15068 1 102 . 1 1 18 18 ALA H H 1 7.649 0.009 . 1 . . . . 18 A HN . 15068 1 103 . 1 1 18 18 ALA HA H 1 4.127 0.013 . 1 . . . . 18 A HA . 15068 1 104 . 1 1 18 18 ALA HB1 H 1 1.409 0.008 . 1 . . . . 18 A HB . 15068 1 105 . 1 1 18 18 ALA HB2 H 1 1.409 0.008 . 1 . . . . 18 A HB . 15068 1 106 . 1 1 18 18 ALA HB3 H 1 1.409 0.008 . 1 . . . . 18 A HB . 15068 1 107 . 1 1 19 19 LEU H H 1 7.375 0.008 . 1 . . . . 19 L HN . 15068 1 108 . 1 1 19 19 LEU HA H 1 4.195 0.007 . 1 . . . . 19 L HA . 15068 1 109 . 1 1 19 19 LEU HB2 H 1 1.594 0.027 . 2 . . . . 19 L HB2 . 15068 1 110 . 1 1 19 19 LEU HB3 H 1 1.661 0.011 . 2 . . . . 19 L HB3 . 15068 1 111 . 1 1 19 19 LEU HG H 1 1.338 0.015 . 1 . . . . 19 L HG . 15068 1 112 . 1 1 19 19 LEU HD11 H 1 0.816 0.008 . 2 . . . . 19 L HD . 15068 1 113 . 1 1 19 19 LEU HD12 H 1 0.816 0.008 . 2 . . . . 19 L HD . 15068 1 114 . 1 1 19 19 LEU HD13 H 1 0.816 0.008 . 2 . . . . 19 L HD . 15068 1 115 . 1 1 19 19 LEU HD21 H 1 0.816 0.008 . 2 . . . . 19 L HD . 15068 1 116 . 1 1 19 19 LEU HD22 H 1 0.816 0.008 . 2 . . . . 19 L HD . 15068 1 117 . 1 1 19 19 LEU HD23 H 1 0.816 0.008 . 2 . . . . 19 L HD . 15068 1 118 . 1 1 20 20 GLY H H 1 7.854 0.008 . 1 . . . . 20 G HN . 15068 1 119 . 1 1 20 20 GLY HA2 H 1 3.786 0.004 . 2 . . . . 20 G HA2 . 15068 1 120 . 1 1 20 20 GLY HA3 H 1 3.927 0.002 . 2 . . . . 20 G HA3 . 15068 1 121 . 1 1 21 21 LYS H H 1 7.379 0.010 . 1 . . . . 21 K HN . 15068 1 122 . 1 1 21 21 LYS HA H 1 4.330 0.007 . 1 . . . . 21 K HA . 15068 1 123 . 1 1 21 21 LYS HB2 H 1 1.692 0.014 . 2 . . . . 21 K HB2 . 15068 1 124 . 1 1 21 21 LYS HB3 H 1 1.908 0.009 . 2 . . . . 21 K HB3 . 15068 1 125 . 1 1 21 21 LYS HG2 H 1 1.357 0.009 . 1 . . . . 21 K HG . 15068 1 126 . 1 1 21 21 LYS HG3 H 1 1.357 0.009 . 1 . . . . 21 K HG . 15068 1 127 . 1 1 21 21 LYS HD2 H 1 1.619 0.036 . 1 . . . . 21 K HD . 15068 1 128 . 1 1 21 21 LYS HD3 H 1 1.619 0.036 . 1 . . . . 21 K HD . 15068 1 129 . 1 1 21 21 LYS HE2 H 1 2.961 0.010 . 1 . . . . 21 K HE . 15068 1 130 . 1 1 21 21 LYS HE3 H 1 2.961 0.010 . 1 . . . . 21 K HE . 15068 1 stop_ save_