################################### # 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_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7154 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 unknown 1 $sample_1 isotropic 7154 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 ASP HA H 1 4.30 . . . . . . . . 92 ASP HA . 7154 1 2 . 1 . 1 1 1 ASP HB2 H 1 3.09 . . . . . . . . 92 ASP HB2 . 7154 1 3 . 1 . 1 1 1 ASP HB3 H 1 2.99 . . . . . . . . 92 ASP HB3 . 7154 1 4 . 1 . 1 2 2 ALA H H 1 8.86 . . . . . . . . 93 ALA H . 7154 1 5 . 1 . 1 2 2 ALA HA H 1 4.26 . . . . . . . . 93 ALA HA . 7154 1 6 . 1 . 1 2 2 ALA HB1 H 1 1.50 . . . . . . . . 93 ALA HB . 7154 1 7 . 1 . 1 2 2 ALA HB2 H 1 1.50 . . . . . . . . 93 ALA HB . 7154 1 8 . 1 . 1 2 2 ALA HB3 H 1 1.50 . . . . . . . . 93 ALA HB . 7154 1 9 . 1 . 1 3 3 VAL H H 1 7.77 . . . . . . . . 94 VAL H . 7154 1 10 . 1 . 1 3 3 VAL HA H 1 3.84 . . . . . . . . 94 VAL HA . 7154 1 11 . 1 . 1 3 3 VAL HB H 1 2.16 . . . . . . . . 94 VAL HB . 7154 1 12 . 1 . 1 3 3 VAL HG11 H 1 1.06 . . . . . . . . 94 VAL HG1 . 7154 1 13 . 1 . 1 3 3 VAL HG12 H 1 1.06 . . . . . . . . 94 VAL HG1 . 7154 1 14 . 1 . 1 3 3 VAL HG13 H 1 1.06 . . . . . . . . 94 VAL HG1 . 7154 1 15 . 1 . 1 3 3 VAL HG21 H 1 0.99 . . . . . . . . 94 VAL HG2 . 7154 1 16 . 1 . 1 3 3 VAL HG22 H 1 0.99 . . . . . . . . 94 VAL HG2 . 7154 1 17 . 1 . 1 3 3 VAL HG23 H 1 0.99 . . . . . . . . 94 VAL HG2 . 7154 1 18 . 1 . 1 4 4 ARG H H 1 7.99 . . . . . . . . 95 ARG H . 7154 1 19 . 1 . 1 4 4 ARG HA H 1 4.16 . . . . . . . . 95 ARG HA . 7154 1 20 . 1 . 1 4 4 ARG HB2 H 1 1.88 . . . . . . . . 95 ARG HB2 . 7154 1 21 . 1 . 1 4 4 ARG HG2 H 1 1.83 . . . . . . . . 95 ARG HG2 . 7154 1 22 . 1 . 1 4 4 ARG HG3 H 1 1.83 . . . . . . . . 95 ARG HG3 . 7154 1 23 . 1 . 1 4 4 ARG HD2 H 1 3.24 . . . . . . . . 95 ARG HD2 . 7154 1 24 . 1 . 1 4 4 ARG HD3 H 1 3.24 . . . . . . . . 95 ARG HD3 . 7154 1 25 . 1 . 1 4 4 ARG HH11 H 1 7.16 . . . . . . . . 95 ARG HH1 . 7154 1 26 . 1 . 1 4 4 ARG HH12 H 1 6.57 . . . . . . . . 95 ARG HH2 . 7154 1 27 . 1 . 1 5 5 ARG H H 1 7.94 . . . . . . . . 96 ARG H . 7154 1 28 . 1 . 1 5 5 ARG HA H 1 4.07 . . . . . . . . 96 ARG HA . 7154 1 29 . 1 . 1 5 5 ARG HB2 H 1 1.91 . . . . . . . . 96 ARG HB2 . 7154 1 30 . 1 . 1 5 5 ARG HG2 H 1 1.78 . . . . . . . . 96 ARG HG2 . 7154 1 31 . 1 . 1 5 5 ARG HG3 H 1 1.68 . . . . . . . . 96 ARG HG3 . 7154 1 32 . 1 . 1 5 5 ARG HD2 H 1 3.24 . . . . . . . . 96 ARG HD2 . 7154 1 33 . 1 . 1 5 5 ARG HD3 H 1 3.24 . . . . . . . . 96 ARG HD3 . 7154 1 34 . 1 . 1 5 5 ARG HH11 H 1 7.16 . . . . . . . . 96 ARG HH1 . 7154 1 35 . 1 . 1 5 5 ARG HH12 H 1 6.57 . . . . . . . . 96 ARG HH2 . 7154 1 36 . 1 . 1 6 6 ALA H H 1 8.02 . . . . . . . . 97 ALA H . 7154 1 37 . 1 . 1 6 6 ALA HA H 1 4.09 . . . . . . . . 97 ALA HA . 7154 1 38 . 1 . 1 6 6 ALA HB1 H 1 1.51 . . . . . . . . 97 ALA HB . 7154 1 39 . 1 . 1 6 6 ALA HB2 H 1 1.51 . . . . . . . . 97 ALA HB . 7154 1 40 . 1 . 1 6 6 ALA HB3 H 1 1.51 . . . . . . . . 97 ALA HB . 7154 1 41 . 1 . 1 7 7 ALA H H 1 8.08 . . . . . . . . 98 ALA H . 7154 1 42 . 1 . 1 7 7 ALA HA H 1 4.16 . . . . . . . . 98 ALA HA . 7154 1 43 . 1 . 1 7 7 ALA HB1 H 1 1.55 . . . . . . . . 98 ALA HB . 7154 1 44 . 1 . 1 7 7 ALA HB2 H 1 1.55 . . . . . . . . 98 ALA HB . 7154 1 45 . 1 . 1 7 7 ALA HB3 H 1 1.55 . . . . . . . . 98 ALA HB . 7154 1 46 . 1 . 1 8 8 LEU H H 1 7.97 . . . . . . . . 99 LEU H . 7154 1 47 . 1 . 1 8 8 LEU HA H 1 4.20 . . . . . . . . 99 LEU HA . 7154 1 48 . 1 . 1 8 8 LEU HB2 H 1 1.81 . . . . . . . . 99 LEU HB2 . 7154 1 49 . 1 . 1 8 8 LEU HG H 1 1.76 . . . . . . . . 99 LEU HG . 7154 1 50 . 1 . 1 8 8 LEU HD11 H 1 0.94 . . . . . . . . 99 LEU HD1 . 7154 1 51 . 1 . 1 8 8 LEU HD12 H 1 0.94 . . . . . . . . 99 LEU HD1 . 7154 1 52 . 1 . 1 8 8 LEU HD13 H 1 0.94 . . . . . . . . 99 LEU HD1 . 7154 1 53 . 1 . 1 9 9 ILE H H 1 8.19 . . . . . . . . 100 ILE H . 7154 1 54 . 1 . 1 9 9 ILE HA H 1 3.72 . . . . . . . . 100 ILE HA . 7154 1 55 . 1 . 1 9 9 ILE HB H 1 1.92 . . . . . . . . 100 ILE HB . 7154 1 56 . 1 . 1 9 9 ILE HG13 H 1 1.19 . . . . . . . . 100 ILE HG13 . 7154 1 57 . 1 . 1 9 9 ILE HG21 H 1 0.91 . . . . . . . . 100 ILE HG2 . 7154 1 58 . 1 . 1 9 9 ILE HG22 H 1 0.91 . . . . . . . . 100 ILE HG2 . 7154 1 59 . 1 . 1 9 9 ILE HG23 H 1 0.91 . . . . . . . . 100 ILE HG2 . 7154 1 60 . 1 . 1 9 9 ILE HD11 H 1 0.87 . . . . . . . . 100 ILE HD1 . 7154 1 61 . 1 . 1 9 9 ILE HD12 H 1 0.87 . . . . . . . . 100 ILE HD1 . 7154 1 62 . 1 . 1 9 9 ILE HD13 H 1 0.87 . . . . . . . . 100 ILE HD1 . 7154 1 63 . 1 . 1 10 10 ASN H H 1 8.05 . . . . . . . . 101 ASN H . 7154 1 64 . 1 . 1 10 10 ASN HA H 1 4.51 . . . . . . . . 101 ASN HA . 7154 1 65 . 1 . 1 10 10 ASN HB2 H 1 2.93 . . . . . . . . 101 ASN HB2 . 7154 1 66 . 1 . 1 10 10 ASN HB3 H 1 2.81 . . . . . . . . 101 ASN HB3 . 7154 1 67 . 1 . 1 10 10 ASN HD21 H 1 7.40 . . . . . . . . 101 ASN HD21 . 7154 1 68 . 1 . 1 10 10 ASN HD22 H 1 6.40 . . . . . . . . 101 ASN HD22 . 7154 1 69 . 1 . 1 11 11 MET H H 1 8.05 . . . . . . . . 102 MET H . 7154 1 70 . 1 . 1 11 11 MET HA H 1 4.24 . . . . . . . . 102 MET HA . 7154 1 71 . 1 . 1 11 11 MET HB2 H 1 2.33 . . . . . . . . 102 MET HB2 . 7154 1 72 . 1 . 1 11 11 MET HG2 H 1 2.72 . . . . . . . . 102 MET HG2 . 7154 1 73 . 1 . 1 11 11 MET HG3 H 1 2.60 . . . . . . . . 102 MET HG3 . 7154 1 74 . 1 . 1 12 12 VAL H H 1 8.34 . . . . . . . . 103 VAL H . 7154 1 75 . 1 . 1 12 12 VAL HA H 1 3.70 . . . . . . . . 103 VAL HA . 7154 1 76 . 1 . 1 12 12 VAL HB H 1 2.16 . . . . . . . . 103 VAL HB . 7154 1 77 . 1 . 1 12 12 VAL HG11 H 1 1.04 . . . . . . . . 103 VAL HG1 . 7154 1 78 . 1 . 1 12 12 VAL HG12 H 1 1.04 . . . . . . . . 103 VAL HG1 . 7154 1 79 . 1 . 1 12 12 VAL HG13 H 1 1.04 . . . . . . . . 103 VAL HG1 . 7154 1 80 . 1 . 1 12 12 VAL HG21 H 1 0.78 . . . . . . . . 103 VAL HG2 . 7154 1 81 . 1 . 1 12 12 VAL HG22 H 1 0.78 . . . . . . . . 103 VAL HG2 . 7154 1 82 . 1 . 1 12 12 VAL HG23 H 1 0.78 . . . . . . . . 103 VAL HG2 . 7154 1 83 . 1 . 1 13 13 PHE H H 1 8.83 . . . . . . . . 104 PHE H . 7154 1 84 . 1 . 1 13 13 PHE HA H 1 4.45 . . . . . . . . 104 PHE HA . 7154 1 85 . 1 . 1 13 13 PHE HB2 H 1 3.28 . . . . . . . . 104 PHE HB2 . 7154 1 86 . 1 . 1 13 13 PHE HB3 H 1 3.21 . . . . . . . . 104 PHE HB3 . 7154 1 87 . 1 . 1 13 13 PHE HD1 H 1 7.30 . . . . . . . . 104 PHE HD1 . 7154 1 88 . 1 . 1 13 13 PHE HD2 H 1 7.30 . . . . . . . . 104 PHE HD2 . 7154 1 89 . 1 . 1 13 13 PHE HE1 H 1 7.38 . . . . . . . . 104 PHE HE1 . 7154 1 90 . 1 . 1 13 13 PHE HE2 H 1 7.38 . . . . . . . . 104 PHE HE2 . 7154 1 91 . 1 . 1 13 13 PHE HZ H 1 7.34 . . . . . . . . 104 PHE HZ . 7154 1 92 . 1 . 1 14 14 GLN H H 1 8.05 . . . . . . . . 105 GLN H . 7154 1 93 . 1 . 1 14 14 GLN HA H 1 4.24 . . . . . . . . 105 GLN HA . 7154 1 94 . 1 . 1 14 14 GLN HB2 H 1 2.25 . . . . . . . . 105 GLN HB2 . 7154 1 95 . 1 . 1 14 14 GLN HG2 H 1 2.50 . . . . . . . . 105 GLN HG2 . 7154 1 96 . 1 . 1 14 14 GLN HG3 H 1 2.50 . . . . . . . . 105 GLN HG3 . 7154 1 97 . 1 . 1 14 14 GLN HE21 H 1 7.60 . . . . . . . . 105 GLN HE21 . 7154 1 98 . 1 . 1 14 14 GLN HE22 H 1 6.80 . . . . . . . . 105 GLN HE22 . 7154 1 99 . 1 . 1 15 15 MET H H 1 8.16 . . . . . . . . 106 MET H . 7154 1 100 . 1 . 1 15 15 MET HA H 1 4.50 . . . . . . . . 106 MET HA . 7154 1 101 . 1 . 1 15 15 MET HB2 H 1 2.20 . . . . . . . . 106 MET HB2 . 7154 1 102 . 1 . 1 15 15 MET HG2 H 1 2.77 . . . . . . . . 106 MET HG2 . 7154 1 103 . 1 . 1 15 15 MET HG3 H 1 2.66 . . . . . . . . 106 MET HG3 . 7154 1 104 . 1 . 1 16 16 GLY H H 1 7.80 . . . . . . . . 107 GLY H . 7154 1 105 . 1 . 1 16 16 GLY HA2 H 1 4.00 . . . . . . . . 107 GLY HA2 . 7154 1 stop_ save_