################################### # 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 50463 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'L-Phenylseptin Chemichal Shift Assigned' _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 TOCSY' . . . 50463 1 2 '2D 1H-1H NOESY' . . . 50463 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 2 $software_2 . . 50463 1 3 $software_3 . . 50463 1 4 $software_4 . . 50463 1 5 $software_5 . . 50463 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 PHE HA H 1 4.247 0.000 . 1 . . . . . 1 PHE HA . 50463 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.119 0.000 . 2 . . . . . 1 PHE HB2 . 50463 1 3 . 1 . 1 1 1 PHE HB3 H 1 2.955 0.000 . 2 . . . . . 1 PHE HB3 . 50463 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.405 0.005 . 1 . . . . . 1 PHE HD1 . 50463 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.405 0.005 . 1 . . . . . 1 PHE HD2 . 50463 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.296 0.002 . 1 . . . . . 1 PHE HE1 . 50463 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.296 0.002 . 1 . . . . . 1 PHE HE2 . 50463 1 8 . 1 . 1 2 2 PHE H H 1 7.868 0.004 . 1 . . . . . 2 PHE H . 50463 1 9 . 1 . 1 2 2 PHE HA H 1 4.525 0.003 . 1 . . . . . 2 PHE HA . 50463 1 10 . 1 . 1 2 2 PHE HB2 H 1 2.854 0.003 . 1 . . . . . 2 PHE HB2 . 50463 1 11 . 1 . 1 2 2 PHE HD1 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD1 . 50463 1 12 . 1 . 1 2 2 PHE HD2 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD2 . 50463 1 13 . 1 . 1 2 2 PHE HE1 H 1 7.149 0.000 . 1 . . . . . 2 PHE HE1 . 50463 1 14 . 1 . 1 2 2 PHE HE2 H 1 7.149 0.000 . 1 . . . . . 2 PHE HE2 . 50463 1 15 . 1 . 1 3 3 PHE H H 1 8.505 0.004 . 1 . . . . . 3 PHE H . 50463 1 16 . 1 . 1 3 3 PHE HA H 1 4.495 0.004 . 1 . . . . . 3 PHE HA . 50463 1 17 . 1 . 1 3 3 PHE HB2 H 1 3.061 0.001 . 2 . . . . . 3 PHE HB2 . 50463 1 18 . 1 . 1 3 3 PHE HB3 H 1 2.991 0.003 . 2 . . . . . 3 PHE HB3 . 50463 1 19 . 1 . 1 3 3 PHE HD1 H 1 7.303 0.006 . 1 . . . . . 3 PHE HD1 . 50463 1 20 . 1 . 1 3 3 PHE HD2 H 1 7.303 0.006 . 1 . . . . . 3 PHE HD2 . 50463 1 21 . 1 . 1 3 3 PHE HE1 H 1 7.064 0.004 . 1 . . . . . 3 PHE HE1 . 50463 1 22 . 1 . 1 3 3 PHE HE2 H 1 7.064 0.004 . 1 . . . . . 3 PHE HE2 . 50463 1 23 . 1 . 1 4 4 ASP H H 1 7.276 0.005 . 1 . . . . . 4 ASP H . 50463 1 24 . 1 . 1 4 4 ASP HA H 1 4.298 0.001 . 1 . . . . . 4 ASP HA . 50463 1 25 . 1 . 1 4 4 ASP HB2 H 1 3.023 0.009 . 2 . . . . . 4 ASP HB2 . 50463 1 26 . 1 . 1 4 4 ASP HB3 H 1 3.011 0.009 . 2 . . . . . 4 ASP HB3 . 50463 1 27 . 1 . 1 5 5 THR H H 1 7.777 0.008 . 1 . . . . . 5 THR H . 50463 1 28 . 1 . 1 5 5 THR HA H 1 4.225 0.003 . 1 . . . . . 5 THR HA . 50463 1 29 . 1 . 1 5 5 THR HB H 1 4.047 0.003 . 1 . . . . . 5 THR HB . 50463 1 30 . 1 . 1 5 5 THR HG21 H 1 1.260 0.001 . 1 . . . . . 5 THR HG21 . 50463 1 31 . 1 . 1 5 5 THR HG22 H 1 1.260 0.001 . 1 . . . . . 5 THR HG22 . 50463 1 32 . 1 . 1 5 5 THR HG23 H 1 1.260 0.001 . 1 . . . . . 5 THR HG23 . 50463 1 33 . 1 . 1 6 6 LEU H H 1 7.806 0.001 . 1 . . . . . 6 LEU H . 50463 1 34 . 1 . 1 6 6 LEU HA H 1 4.105 0.007 . 1 . . . . . 6 LEU HA . 50463 1 35 . 1 . 1 6 6 LEU HB2 H 1 1.640 0.004 . 1 . . . . . 6 LEU HB2 . 50463 1 36 . 1 . 1 6 6 LEU HD11 H 1 0.886 0.014 . 2 . . . . . 6 LEU HD11 . 50463 1 37 . 1 . 1 6 6 LEU HD12 H 1 0.886 0.014 . 2 . . . . . 6 LEU HD12 . 50463 1 38 . 1 . 1 6 6 LEU HD13 H 1 0.886 0.014 . 2 . . . . . 6 LEU HD13 . 50463 1 39 . 1 . 1 6 6 LEU HD21 H 1 0.922 0.021 . 2 . . . . . 6 LEU HD21 . 50463 1 40 . 1 . 1 6 6 LEU HD22 H 1 0.922 0.021 . 2 . . . . . 6 LEU HD22 . 50463 1 41 . 1 . 1 6 6 LEU HD23 H 1 0.922 0.021 . 2 . . . . . 6 LEU HD23 . 50463 1 42 . 1 . 1 7 7 LYS H H 1 7.867 0.005 . 1 . . . . . 7 LYS H . 50463 1 43 . 1 . 1 7 7 LYS HA H 1 3.975 0.003 . 1 . . . . . 7 LYS HA . 50463 1 44 . 1 . 1 7 7 LYS HB2 H 1 1.843 0.003 . 1 . . . . . 7 LYS HB2 . 50463 1 45 . 1 . 1 7 7 LYS HG2 H 1 1.428 0.006 . 1 . . . . . 7 LYS HG2 . 50463 1 46 . 1 . 1 7 7 LYS HD2 H 1 1.531 0.005 . 1 . . . . . 7 LYS HD2 . 50463 1 47 . 1 . 1 8 8 ASN H H 1 7.885 0.003 . 1 . . . . . 8 ASN H . 50463 1 48 . 1 . 1 8 8 ASN HA H 1 4.534 0.006 . 1 . . . . . 8 ASN HA . 50463 1 49 . 1 . 1 8 8 ASN HB2 H 1 2.938 0.003 . 2 . . . . . 8 ASN HB2 . 50463 1 50 . 1 . 1 8 8 ASN HB3 H 1 2.829 0.005 . 2 . . . . . 8 ASN HB3 . 50463 1 51 . 1 . 1 8 8 ASN HD21 H 1 7.413 0.003 . 1 . . . . . 8 ASN HD21 . 50463 1 52 . 1 . 1 8 8 ASN HD22 H 1 6.774 0.002 . 1 . . . . . 8 ASN HD22 . 50463 1 53 . 1 . 1 9 9 LEU H H 1 8.133 0.004 . 1 . . . . . 9 LEU H . 50463 1 54 . 1 . 1 9 9 LEU HA H 1 4.167 0.003 . 1 . . . . . 9 LEU HA . 50463 1 55 . 1 . 1 9 9 LEU HB2 H 1 1.787 0.007 . 2 . . . . . 9 LEU HB2 . 50463 1 56 . 1 . 1 9 9 LEU HB3 H 1 1.753 0.012 . 2 . . . . . 9 LEU HB3 . 50463 1 57 . 1 . 1 9 9 LEU HG H 1 1.721 0.005 . 1 . . . . . 9 LEU HG . 50463 1 58 . 1 . 1 9 9 LEU HD11 H 1 0.900 0.005 . 1 . . . . . 9 LEU HD11 . 50463 1 59 . 1 . 1 9 9 LEU HD12 H 1 0.900 0.005 . 1 . . . . . 9 LEU HD12 . 50463 1 60 . 1 . 1 9 9 LEU HD13 H 1 0.900 0.005 . 1 . . . . . 9 LEU HD13 . 50463 1 61 . 1 . 1 10 10 ALA H H 1 8.517 0.003 . 1 . . . . . 10 ALA H . 50463 1 62 . 1 . 1 10 10 ALA HA H 1 4.034 0.002 . 1 . . . . . 10 ALA HA . 50463 1 63 . 1 . 1 10 10 ALA HB1 H 1 1.465 0.002 . 1 . . . . . 10 ALA HB1 . 50463 1 64 . 1 . 1 10 10 ALA HB2 H 1 1.465 0.002 . 1 . . . . . 10 ALA HB2 . 50463 1 65 . 1 . 1 10 10 ALA HB3 H 1 1.465 0.002 . 1 . . . . . 10 ALA HB3 . 50463 1 66 . 1 . 1 11 11 GLY H H 1 8.020 0.002 . 1 . . . . . 11 GLY H . 50463 1 67 . 1 . 1 11 11 GLY HA2 H 1 3.815 0.003 . 2 . . . . . 11 GLY HA2 . 50463 1 68 . 1 . 1 11 11 GLY HA3 H 1 3.930 0.006 . 2 . . . . . 11 GLY HA3 . 50463 1 69 . 1 . 1 12 12 LYS H H 1 7.810 0.003 . 1 . . . . . 12 LYS H . 50463 1 70 . 1 . 1 12 12 LYS HA H 1 4.189 0.004 . 1 . . . . . 12 LYS HA . 50463 1 71 . 1 . 1 12 12 LYS HB2 H 1 2.140 0.003 . 2 . . . . . 12 LYS HB2 . 50463 1 72 . 1 . 1 12 12 LYS HB3 H 1 1.999 0.001 . 2 . . . . . 12 LYS HB3 . 50463 1 73 . 1 . 1 12 12 LYS HG2 H 1 1.531 0.003 . 1 . . . . . 12 LYS HG2 . 50463 1 74 . 1 . 1 12 12 LYS HD2 H 1 1.708 0.005 . 2 . . . . . 12 LYS HD2 . 50463 1 75 . 1 . 1 12 12 LYS HD3 H 1 1.628 0.004 . 2 . . . . . 12 LYS HD3 . 50463 1 76 . 1 . 1 13 13 VAL H H 1 8.155 0.004 . 1 . . . . . 13 VAL H . 50463 1 77 . 1 . 1 13 13 VAL HA H 1 3.685 0.003 . 1 . . . . . 13 VAL HA . 50463 1 78 . 1 . 1 13 13 VAL HB H 1 2.217 0.004 . 1 . . . . . 13 VAL HB . 50463 1 79 . 1 . 1 13 13 VAL HG11 H 1 1.038 0.002 . 2 . . . . . 13 VAL HG11 . 50463 1 80 . 1 . 1 13 13 VAL HG12 H 1 1.038 0.002 . 2 . . . . . 13 VAL HG12 . 50463 1 81 . 1 . 1 13 13 VAL HG13 H 1 1.038 0.002 . 2 . . . . . 13 VAL HG13 . 50463 1 82 . 1 . 1 13 13 VAL HG21 H 1 0.949 0.004 . 2 . . . . . 13 VAL HG21 . 50463 1 83 . 1 . 1 13 13 VAL HG22 H 1 0.949 0.004 . 2 . . . . . 13 VAL HG22 . 50463 1 84 . 1 . 1 13 13 VAL HG23 H 1 0.949 0.004 . 2 . . . . . 13 VAL HG23 . 50463 1 85 . 1 . 1 14 14 ILE H H 1 8.656 0.003 . 1 . . . . . 14 ILE H . 50463 1 86 . 1 . 1 14 14 ILE HA H 1 3.760 0.003 . 1 . . . . . 14 ILE HA . 50463 1 87 . 1 . 1 14 14 ILE HB H 1 1.907 0.003 . 1 . . . . . 14 ILE HB . 50463 1 88 . 1 . 1 14 14 ILE HG12 H 1 1.209 0.003 . 2 . . . . . 14 ILE HG12 . 50463 1 89 . 1 . 1 14 14 ILE HG13 H 1 1.742 0.002 . 2 . . . . . 14 ILE HG13 . 50463 1 90 . 1 . 1 14 14 ILE HG21 H 1 0.919 0.004 . 1 . . . . . 14 ILE HG21 . 50463 1 91 . 1 . 1 14 14 ILE HG22 H 1 0.919 0.004 . 1 . . . . . 14 ILE HG22 . 50463 1 92 . 1 . 1 14 14 ILE HG23 H 1 0.919 0.004 . 1 . . . . . 14 ILE HG23 . 50463 1 93 . 1 . 1 14 14 ILE HD11 H 1 0.830 0.007 . 1 . . . . . 14 ILE HD11 . 50463 1 94 . 1 . 1 14 14 ILE HD12 H 1 0.830 0.007 . 1 . . . . . 14 ILE HD12 . 50463 1 95 . 1 . 1 14 14 ILE HD13 H 1 0.830 0.007 . 1 . . . . . 14 ILE HD13 . 50463 1 96 . 1 . 1 15 15 GLY H H 1 8.197 0.009 . 1 . . . . . 15 GLY H . 50463 1 97 . 1 . 1 15 15 GLY HA2 H 1 3.784 0.003 . 2 . . . . . 15 GLY HA2 . 50463 1 98 . 1 . 1 15 15 GLY HA3 H 1 3.886 0.004 . 2 . . . . . 15 GLY HA3 . 50463 1 99 . 1 . 1 16 16 ALA H H 1 7.937 0.004 . 1 . . . . . 16 ALA H . 50463 1 100 . 1 . 1 16 16 ALA HA H 1 4.242 0.001 . 1 . . . . . 16 ALA HA . 50463 1 101 . 1 . 1 16 16 ALA HB1 H 1 1.574 0.003 . 1 . . . . . 16 ALA HB1 . 50463 1 102 . 1 . 1 16 16 ALA HB2 H 1 1.574 0.003 . 1 . . . . . 16 ALA HB2 . 50463 1 103 . 1 . 1 16 16 ALA HB3 H 1 1.574 0.003 . 1 . . . . . 16 ALA HB3 . 50463 1 104 . 1 . 1 17 17 LEU H H 1 8.298 0.004 . 1 . . . . . 17 LEU H . 50463 1 105 . 1 . 1 17 17 LEU HA H 1 4.241 0.002 . 1 . . . . . 17 LEU HA . 50463 1 106 . 1 . 1 17 17 LEU HB2 H 1 1.918 0.008 . 1 . . . . . 17 LEU HB2 . 50463 1 107 . 1 . 1 17 17 LEU HG H 1 1.579 0.003 . 1 . . . . . 17 LEU HG . 50463 1 108 . 1 . 1 17 17 LEU HD11 H 1 0.871 0.004 . 1 . . . . . 17 LEU HD11 . 50463 1 109 . 1 . 1 17 17 LEU HD12 H 1 0.871 0.004 . 1 . . . . . 17 LEU HD12 . 50463 1 110 . 1 . 1 17 17 LEU HD13 H 1 0.871 0.004 . 1 . . . . . 17 LEU HD13 . 50463 1 111 . 1 . 1 18 18 THR H H 1 7.841 0.002 . 1 . . . . . 18 THR H . 50463 1 112 . 1 . 1 18 18 THR HA H 1 4.352 0.021 . 1 . . . . . 18 THR HA . 50463 1 113 . 1 . 1 18 18 THR HB H 1 4.337 0.018 . 1 . . . . . 18 THR HB . 50463 1 114 . 1 . 1 18 18 THR HG21 H 1 1.288 0.003 . 1 . . . . . 18 THR HG21 . 50463 1 115 . 1 . 1 18 18 THR HG22 H 1 1.288 0.003 . 1 . . . . . 18 THR HG22 . 50463 1 116 . 1 . 1 18 18 THR HG23 H 1 1.288 0.003 . 1 . . . . . 18 THR HG23 . 50463 1 117 . 1 . 1 19 19 NH2 HN1 H 1 7.124 0.001 . 1 . . . . . 19 NH2 HN1 . 50463 1 stop_ save_