################################### # 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4213 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref _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 . 4213 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 LML HA H 1 3.398 0.005 . 1 . . . . . . . . 4213 1 2 . 1 1 1 1 LML HB2 H 1 1.851 0.008 . 2 . . . . . . . . 4213 1 3 . 1 1 1 1 LML HB3 H 1 1.585 0.007 . 2 . . . . . . . . 4213 1 4 . 1 1 1 1 LML HG H 1 1.444 0.008 . 1 . . . . . . . . 4213 1 5 . 1 1 1 1 LML HD1 H 1 0.896 0.005 . 1 . . . . . . . . 4213 1 6 . 1 1 1 1 LML HD2 H 1 0.896 0.005 . 1 . . . . . . . . 4213 1 7 . 1 1 2 2 DGN H H 1 8.766 0.006 . 1 . . . . . . . . 4213 1 8 . 1 1 2 2 DGN HA H 1 4.384 0.008 . 1 . . . . . . . . 4213 1 9 . 1 1 2 2 DGN HB2 H 1 2.395 0.005 . 2 . . . . . . . . 4213 1 10 . 1 1 2 2 DGN HB3 H 1 2.260 0.011 . 2 . . . . . . . . 4213 1 11 . 1 1 2 2 DGN HG2 H 1 1.938 0.007 . 1 . . . . . . . . 4213 1 12 . 1 1 2 2 DGN HG3 H 1 1.938 0.007 . 1 . . . . . . . . 4213 1 13 . 1 1 3 3 DAR H H 1 8.840 0.006 . 1 . . . . . . . . 4213 1 14 . 1 1 3 3 DAR HA H 1 4.209 0.007 . 1 . . . . . . . . 4213 1 15 . 1 1 3 3 DAR HB2 H 1 1.872 0.010 . 2 . . . . . . . . 4213 1 16 . 1 1 3 3 DAR HB3 H 1 1.802 0.007 . 2 . . . . . . . . 4213 1 17 . 1 1 3 3 DAR HG2 H 1 1.666 0.008 . 1 . . . . . . . . 4213 1 18 . 1 1 3 3 DAR HG3 H 1 1.666 0.008 . 1 . . . . . . . . 4213 1 19 . 1 1 3 3 DAR HD2 H 1 3.187 0.006 . 1 . . . . . . . . 4213 1 20 . 1 1 3 3 DAR HD3 H 1 3.187 0.006 . 1 . . . . . . . . 4213 1 21 . 1 1 3 3 DAR HE H 1 7.831 0.005 . 1 . . . . . . . . 4213 1 22 . 1 1 4 4 DAL H H 1 8.221 0.004 . 1 . . . . . . . . 4213 1 23 . 1 1 4 4 DAL HA H 1 4.281 0.001 . 1 . . . . . . . . 4213 1 24 . 1 1 4 4 DAL HB H 1 1.373 0.004 . 1 . . . . . . . . 4213 1 25 . 1 1 5 5 DVA H H 1 8.135 0.006 . 1 . . . . . . . . 4213 1 26 . 1 1 5 5 DVA HA H 1 4.052 0.007 . 1 . . . . . . . . 4213 1 27 . 1 1 5 5 DVA HB H 1 2.040 0.012 . 1 . . . . . . . . 4213 1 28 . 1 1 5 5 DVA HG1 H 1 0.955 0.005 . 1 . . . . . . . . 4213 1 29 . 1 1 5 5 DVA HG2 H 1 0.918 0.014 . 1 . . . . . . . . 4213 1 30 . 1 1 6 6 DAR H H 1 8.551 0.006 . 1 . . . . . . . . 4213 1 31 . 1 1 6 6 DAR HA H 1 4.643 0.007 . 1 . . . . . . . . 4213 1 32 . 1 1 6 6 DAR HB2 H 1 1.841 0.008 . 1 . . . . . . . . 4213 1 33 . 1 1 6 6 DAR HB3 H 1 1.841 0.008 . 1 . . . . . . . . 4213 1 34 . 1 1 6 6 DAR HG2 H 1 1.729 0.005 . 2 . . . . . . . . 4213 1 35 . 1 1 6 6 DAR HG3 H 1 1.666 0.005 . 2 . . . . . . . . 4213 1 36 . 1 1 6 6 DAR HD2 H 1 3.208 0.007 . 1 . . . . . . . . 4213 1 37 . 1 1 6 6 DAR HD3 H 1 3.208 0.007 . 1 . . . . . . . . 4213 1 38 . 1 1 6 6 DAR HE H 1 7.256 0.005 . 1 . . . . . . . . 4213 1 39 . 1 1 7 7 DPR HA H 1 4.382 0.005 . 1 . . . . . . . . 4213 1 40 . 1 1 7 7 DPR HB2 H 1 2.307 0.015 . 2 . . . . . . . . 4213 1 41 . 1 1 7 7 DPR HB3 H 1 1.885 0.008 . 2 . . . . . . . . 4213 1 42 . 1 1 7 7 DPR HG2 H 1 2.018 0.008 . 1 . . . . . . . . 4213 1 43 . 1 1 7 7 DPR HG3 H 1 2.018 0.008 . 1 . . . . . . . . 4213 1 44 . 1 1 7 7 DPR HD2 H 1 3.838 0.008 . 2 . . . . . . . . 4213 1 45 . 1 1 7 7 DPR HD3 H 1 3.639 0.009 . 2 . . . . . . . . 4213 1 46 . 1 1 8 8 DAL H H 1 8.573 0.004 . 1 . . . . . . . . 4213 1 47 . 1 1 8 8 DAL HA H 1 4.281 0.002 . 1 . . . . . . . . 4213 1 48 . 1 1 8 8 DAL HB H 1 1.389 0.006 . 1 . . . . . . . . 4213 1 49 . 1 1 9 9 DLE H H 1 8.448 0.005 . 1 . . . . . . . . 4213 1 50 . 1 1 9 9 DLE HA H 1 4.380 0.005 . 1 . . . . . . . . 4213 1 51 . 1 1 9 9 DLE HB2 H 1 1.676 0.015 . 1 . . . . . . . . 4213 1 52 . 1 1 9 9 DLE HB3 H 1 1.676 0.015 . 1 . . . . . . . . 4213 1 53 . 1 1 9 9 DLE HG H 1 1.635 0.005 . 1 . . . . . . . . 4213 1 54 . 1 1 9 9 DLE HD1 H 1 0.926 0.005 . 1 . . . . . . . . 4213 1 55 . 1 1 9 9 DLE HD2 H 1 0.873 0.008 . 1 . . . . . . . . 4213 1 56 . 1 1 10 10 DSN H H 1 8.442 0.014 . 1 . . . . . . . . 4213 1 57 . 1 1 10 10 DSN HA H 1 4.429 0.012 . 1 . . . . . . . . 4213 1 58 . 1 1 10 10 DSN HB2 H 1 3.949 0.017 . 2 . . . . . . . . 4213 1 59 . 1 1 10 10 DSN HB3 H 1 3.868 0.012 . 2 . . . . . . . . 4213 1 60 . 1 1 10 10 DSN HG H 1 1.454 0.000 . 1 . . . . . . . . 4213 1 61 . 1 1 11 11 GLY H H 1 8.539 0.006 . 1 . . . . . . . . 4213 1 62 . 1 1 11 11 GLY HA2 H 1 3.933 0.002 . 1 . . . . . . . . 4213 1 63 . 1 1 11 11 GLY HA3 H 1 3.933 0.002 . 1 . . . . . . . . 4213 1 64 . 1 1 12 12 DPN H H 1 8.306 0.006 . 1 . . . . . . . . 4213 1 65 . 1 1 12 12 DPN HA H 1 4.604 0.007 . 1 . . . . . . . . 4213 1 66 . 1 1 12 12 DPN HB2 H 1 3.114 0.013 . 2 . . . . . . . . 4213 1 67 . 1 1 12 12 DPN HB3 H 1 3.049 0.008 . 2 . . . . . . . . 4213 1 68 . 1 1 12 12 DPN HD1 H 1 7.259 0.003 . 1 . . . . . . . . 4213 1 69 . 1 1 12 12 DPN HE1 H 1 7.359 0.003 . 1 . . . . . . . . 4213 1 70 . 1 1 12 12 DPN HE2 H 1 7.359 0.003 . 1 . . . . . . . . 4213 1 71 . 1 1 12 12 DPN HD2 H 1 7.259 0.003 . 1 . . . . . . . . 4213 1 72 . 1 1 13 13 DAS H H 1 8.396 0.006 . 1 . . . . . . . . 4213 1 73 . 1 1 13 13 DAS HA H 1 4.529 0.008 . 1 . . . . . . . . 4213 1 74 . 1 1 13 13 DAS HB2 H 1 2.672 0.003 . 1 . . . . . . . . 4213 1 75 . 1 1 13 13 DAS HB3 H 1 2.672 0.003 . 1 . . . . . . . . 4213 1 76 . 1 1 14 14 GLY H H 1 7.954 0.007 . 1 . . . . . . . . 4213 1 77 . 1 1 14 14 GLY HA2 H 1 3.906 0.000 . 2 . . . . . . . . 4213 1 78 . 1 1 14 14 GLY HA3 H 1 3.837 0.001 . 2 . . . . . . . . 4213 1 79 . 1 1 15 15 DAR H H 1 8.128 0.003 . 1 . . . . . . . . 4213 1 80 . 1 1 15 15 DAR HA H 1 4.334 0.007 . 1 . . . . . . . . 4213 1 81 . 1 1 15 15 DAR HB2 H 1 1.830 0.008 . 1 . . . . . . . . 4213 1 82 . 1 1 15 15 DAR HB3 H 1 1.830 0.008 . 1 . . . . . . . . 4213 1 83 . 1 1 15 15 DAR HG2 H 1 1.605 0.007 . 1 . . . . . . . . 4213 1 84 . 1 1 15 15 DAR HG3 H 1 1.605 0.007 . 1 . . . . . . . . 4213 1 85 . 1 1 15 15 DAR HD2 H 1 3.179 0.009 . 1 . . . . . . . . 4213 1 86 . 1 1 15 15 DAR HD3 H 1 3.179 0.009 . 1 . . . . . . . . 4213 1 87 . 1 1 15 15 DAR HE H 1 7.412 0.006 . 1 . . . . . . . . 4213 1 88 . 1 1 16 16 DVA H H 1 8.358 0.006 . 1 . . . . . . . . 4213 1 89 . 1 1 16 16 DVA HA H 1 4.102 0.004 . 1 . . . . . . . . 4213 1 90 . 1 1 16 16 DVA HB H 1 2.086 0.014 . 1 . . . . . . . . 4213 1 91 . 1 1 16 16 DVA HG1 H 1 0.983 0.001 . 1 . . . . . . . . 4213 1 92 . 1 1 16 16 DVA HG2 H 1 0.961 0.010 . 1 . . . . . . . . 4213 1 93 . 1 1 17 17 GLY H H 1 8.693 0.006 . 1 . . . . . . . . 4213 1 94 . 1 1 17 17 GLY HA2 H 1 4.049 0.012 . 2 . . . . . . . . 4213 1 95 . 1 1 17 17 GLY HA3 H 1 3.978 0.002 . 2 . . . . . . . . 4213 1 96 . 1 1 18 18 DSN H H 1 8.453 0.005 . 1 . . . . . . . . 4213 1 97 . 1 1 18 18 DSN HA H 1 4.415 0.010 . 1 . . . . . . . . 4213 1 98 . 1 1 18 18 DSN HB2 H 1 3.929 0.001 . 2 . . . . . . . . 4213 1 99 . 1 1 18 18 DSN HB3 H 1 3.875 0.006 . 2 . . . . . . . . 4213 1 100 . 1 1 19 19 GLY H H 1 8.670 0.006 . 1 . . . . . . . . 4213 1 101 . 1 1 19 19 GLY HA2 H 1 3.923 0.012 . 1 . . . . . . . . 4213 1 102 . 1 1 19 19 GLY HA3 H 1 3.923 0.012 . 1 . . . . . . . . 4213 1 stop_ save_