################################### # 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 36348 _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 $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 '2D 1H-13C HSQC' 1 $f15y isotropic 36348 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 LEU HA H 1 4.436 0.003 . 1 . . 49 . A 1 LEU HA . 36348 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.703 0.005 . 2 . . 46 . A 1 LEU HB2 . 36348 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.603 0.006 . 2 . . 47 . A 1 LEU HB3 . 36348 1 4 . 1 . 1 1 1 LEU HG H 1 1.453 0.007 . 1 . . 48 . A 1 LEU HG . 36348 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.971 0.002 . 2 . . 50 . A 1 LEU HD11 . 36348 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.971 0.002 . 2 . . 50 . A 1 LEU HD12 . 36348 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.971 0.002 . 2 . . 50 . A 1 LEU HD13 . 36348 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.748 0.005 . 2 . . 51 . A 1 LEU HD21 . 36348 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.748 0.005 . 2 . . 51 . A 1 LEU HD22 . 36348 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.748 0.005 . 2 . . 51 . A 1 LEU HD23 . 36348 1 11 . 1 . 1 1 1 LEU H1 H 1 8.462 0.003 . 1 . . 45 . A 1 LEU H1 . 36348 1 12 . 1 . 1 2 2 VAL H H 1 8.542 0.004 . 1 . . 52 . A 2 VAL H . 36348 1 13 . 1 . 1 2 2 VAL HA H 1 4.189 0.002 . 1 . . 53 . A 2 VAL HA . 36348 1 14 . 1 . 1 2 2 VAL HB H 1 1.757 0.007 . 1 . . 54 . A 2 VAL HB . 36348 1 15 . 1 . 1 2 2 VAL HG11 H 1 1.083 0.007 . 2 . . 55 . A 2 VAL HG11 . 36348 1 16 . 1 . 1 2 2 VAL HG12 H 1 1.083 0.007 . 2 . . 55 . A 2 VAL HG12 . 36348 1 17 . 1 . 1 2 2 VAL HG13 H 1 1.083 0.007 . 2 . . 55 . A 2 VAL HG13 . 36348 1 18 . 1 . 1 2 2 VAL HG21 H 1 0.746 0.004 . 2 . . 56 . A 2 VAL HG21 . 36348 1 19 . 1 . 1 2 2 VAL HG22 H 1 0.746 0.004 . 2 . . 56 . A 2 VAL HG22 . 36348 1 20 . 1 . 1 2 2 VAL HG23 H 1 0.746 0.004 . 2 . . 56 . A 2 VAL HG23 . 36348 1 21 . 1 . 1 3 3 VAL H H 1 7.954 0.003 . 1 . . 3 . A 3 VAL H . 36348 1 22 . 1 . 1 3 3 VAL HA H 1 4.330 0.003 . 1 . . 59 . A 3 VAL HA . 36348 1 23 . 1 . 1 3 3 VAL HB H 1 2.101 0.003 . 1 . . 58 . A 3 VAL HB . 36348 1 24 . 1 . 1 3 3 VAL HG11 H 1 0.918 0.003 . 2 . . 57 . A 3 VAL HG11 . 36348 1 25 . 1 . 1 3 3 VAL HG12 H 1 0.918 0.003 . 2 . . 57 . A 3 VAL HG12 . 36348 1 26 . 1 . 1 3 3 VAL HG13 H 1 0.918 0.003 . 2 . . 57 . A 3 VAL HG13 . 36348 1 27 . 1 . 1 3 3 VAL HG21 H 1 0.914 0.008 . 2 . . 65 . A 3 VAL HG21 . 36348 1 28 . 1 . 1 3 3 VAL HG22 H 1 0.914 0.008 . 2 . . 65 . A 3 VAL HG22 . 36348 1 29 . 1 . 1 3 3 VAL HG23 H 1 0.914 0.008 . 2 . . 65 . A 3 VAL HG23 . 36348 1 30 . 1 . 1 4 4 ILE H H 1 9.502 0.001 . 1 . . 1 . A 4 ILE H . 36348 1 31 . 1 . 1 4 4 ILE HA H 1 4.415 0.005 . 1 . . 68 . A 4 ILE HA . 36348 1 32 . 1 . 1 4 4 ILE HB H 1 1.833 0.003 . 1 . . 63 . A 4 ILE HB . 36348 1 33 . 1 . 1 4 4 ILE HG12 H 1 1.593 0.006 . 2 . . 66 . A 4 ILE HG12 . 36348 1 34 . 1 . 1 4 4 ILE HG13 H 1 1.198 0.005 . 2 . . 67 . A 4 ILE HG13 . 36348 1 35 . 1 . 1 4 4 ILE HG21 H 1 1.054 0.007 . 1 . . 64 . A 4 ILE HG21 . 36348 1 36 . 1 . 1 4 4 ILE HG22 H 1 1.054 0.007 . 1 . . 64 . A 4 ILE HG22 . 36348 1 37 . 1 . 1 4 4 ILE HG23 H 1 1.054 0.007 . 1 . . 64 . A 4 ILE HG23 . 36348 1 38 . 1 . 1 5 5 VAL H H 1 8.574 0.003 . 1 . . 69 . A 5 VAL H . 36348 1 39 . 1 . 1 5 5 VAL HA H 1 3.390 0.001 . 1 . . 70 . A 5 VAL HA . 36348 1 40 . 1 . 1 5 5 VAL HB H 1 3.389 0.002 . 1 . . 83 . A 5 VAL HB . 36348 1 41 . 1 . 1 5 5 VAL HG11 H 1 1.196 0.001 . 2 . . 71 . A 5 VAL HG11 . 36348 1 42 . 1 . 1 5 5 VAL HG12 H 1 1.196 0.001 . 2 . . 71 . A 5 VAL HG12 . 36348 1 43 . 1 . 1 5 5 VAL HG13 H 1 1.196 0.001 . 2 . . 71 . A 5 VAL HG13 . 36348 1 44 . 1 . 1 5 5 VAL HG21 H 1 1.054 0.005 . 2 . . 72 . A 5 VAL HG21 . 36348 1 45 . 1 . 1 5 5 VAL HG22 H 1 1.054 0.005 . 2 . . 72 . A 5 VAL HG22 . 36348 1 46 . 1 . 1 5 5 VAL HG23 H 1 1.054 0.005 . 2 . . 72 . A 5 VAL HG23 . 36348 1 47 . 1 . 1 6 6 GLN H H 1 8.614 0.002 . 1 . . 73 . A 6 GLN H . 36348 1 48 . 1 . 1 6 6 GLN HA H 1 4.670 0.0 . 1 . . 74 . A 6 GLN HA . 36348 1 49 . 1 . 1 6 6 GLN HB2 H 1 2.065 0.012 . 2 . . 75 . A 6 GLN HB2 . 36348 1 50 . 1 . 1 6 6 GLN HB3 H 1 2.030 0.015 . 2 . . 76 . A 6 GLN HB3 . 36348 1 51 . 1 . 1 6 6 GLN HG2 H 1 2.561 0.005 . 2 . . 77 . A 6 GLN HG2 . 36348 1 52 . 1 . 1 6 6 GLN HG3 H 1 2.579 0.01 . 2 . . 78 . A 6 GLN HG3 . 36348 1 53 . 1 . 1 7 7 ALA H H 1 7.109 0.002 . 1 . . 10 . A 7 ALA H . 36348 1 54 . 1 . 1 7 7 ALA HA H 1 3.857 0.004 . 1 . . 9 . A 7 ALA HA . 36348 1 55 . 1 . 1 7 7 ALA HB1 H 1 1.333 0.002 . 1 . . 11 . A 7 ALA HB1 . 36348 1 56 . 1 . 1 7 7 ALA HB2 H 1 1.333 0.002 . 1 . . 11 . A 7 ALA HB2 . 36348 1 57 . 1 . 1 7 7 ALA HB3 H 1 1.333 0.002 . 1 . . 11 . A 7 ALA HB3 . 36348 1 58 . 1 . 1 8 8 ASP H H 1 5.696 0.004 . 1 . . 4 . A 8 ASP H . 36348 1 59 . 1 . 1 8 8 ASP HA H 1 3.075 0.009 . 1 . . 5 . A 8 ASP HA . 36348 1 60 . 1 . 1 8 8 ASP HB2 H 1 1.650 0.002 . 2 . . 7 . A 8 ASP HB2 . 36348 1 61 . 1 . 1 8 8 ASP HB3 H 1 2.227 0.007 . 2 . . 8 . A 8 ASP HB3 . 36348 1 62 . 1 . 1 8 8 ASP CA C 13 50.296 . . 1 . . 6 . A 8 ASP CA . 36348 1 63 . 1 . 1 9 9 TRP H H 1 6.434 0.001 . 1 . . 43 . A 9 TRP H . 36348 1 64 . 1 . 1 9 9 TRP HA H 1 4.149 0.001 . 1 . . 44 . A 9 TRP HA . 36348 1 65 . 1 . 1 9 9 TRP HB2 H 1 3.199 0.003 . 2 . . 60 . A 9 TRP HB2 . 36348 1 66 . 1 . 1 9 9 TRP HB3 H 1 3.118 0.005 . 2 . . 61 . A 9 TRP HB3 . 36348 1 67 . 1 . 1 9 9 TRP HD1 H 1 7.268 0.002 . 1 . . 19 . A 9 TRP HD1 . 36348 1 68 . 1 . 1 9 9 TRP HE1 H 1 10.536 0.0 . 1 . . 17 . A 9 TRP HE1 . 36348 1 69 . 1 . 1 9 9 TRP HE3 H 1 7.555 0.003 . 1 . . 84 . A 9 TRP HE3 . 36348 1 70 . 1 . 1 9 9 TRP HZ2 H 1 7.610 0.001 . 1 . . 24 . A 9 TRP HZ2 . 36348 1 71 . 1 . 1 9 9 TRP HZ3 H 1 7.268 0.003 . 1 . . 86 . A 9 TRP HZ3 . 36348 1 72 . 1 . 1 9 9 TRP HH2 H 1 7.345 0.001 . 1 . . 85 . A 9 TRP HH2 . 36348 1 73 . 1 . 1 10 10 ASN H H 1 7.423 0.002 . 1 . . 39 . A 10 ASN H . 36348 1 74 . 1 . 1 10 10 ASN HA H 1 4.814 . . 1 . . 40 . A 10 ASN HA . 36348 1 75 . 1 . 1 10 10 ASN HB2 H 1 2.296 0.005 . 2 . . 41 . A 10 ASN HB2 . 36348 1 76 . 1 . 1 10 10 ASN HB3 H 1 2.296 0.005 . 2 . . 42 . A 10 ASN HB3 . 36348 1 77 . 1 . 1 11 11 ALA H H 1 7.924 0.001 . 1 . . 32 . A 11 ALA H . 36348 1 78 . 1 . 1 11 11 ALA HA H 1 4.630 0.0 . 1 . . 33 . A 11 ALA HA . 36348 1 79 . 1 . 1 11 11 ALA HB1 H 1 1.369 0.004 . 1 . . 34 . A 11 ALA HB1 . 36348 1 80 . 1 . 1 11 11 ALA HB2 H 1 1.369 0.004 . 1 . . 34 . A 11 ALA HB2 . 36348 1 81 . 1 . 1 11 11 ALA HB3 H 1 1.369 0.004 . 1 . . 34 . A 11 ALA HB3 . 36348 1 82 . 1 . 1 12 12 PRO HA H 1 4.215 0.002 . 1 . . 29 . A 12 PRO HA . 36348 1 83 . 1 . 1 12 12 PRO HB2 H 1 2.349 0.003 . 2 . . 35 . A 12 PRO HB2 . 36348 1 84 . 1 . 1 12 12 PRO HB3 H 1 1.905 0.004 . 2 . . 36 . A 12 PRO HB3 . 36348 1 85 . 1 . 1 12 12 PRO HG2 H 1 2.004 0.008 . 2 . . 37 . A 12 PRO HG2 . 36348 1 86 . 1 . 1 12 12 PRO HG3 H 1 1.906 0.005 . 2 . . 38 . A 12 PRO HG3 . 36348 1 87 . 1 . 1 12 12 PRO HD2 H 1 3.635 0.005 . 2 . . 30 . A 12 PRO HD2 . 36348 1 88 . 1 . 1 12 12 PRO HD3 H 1 3.729 0.005 . 2 . . 31 . A 12 PRO HD3 . 36348 1 89 . 1 . 1 13 13 GLY H H 1 6.810 0.001 . 1 . . 21 . A 13 GLY H . 36348 1 90 . 1 . 1 13 13 GLY HA2 H 1 2.887 0.009 . 2 . . 22 . A 13 GLY HA2 . 36348 1 91 . 1 . 1 13 13 GLY HA3 H 1 4.795 . . 2 . . 23 . A 13 GLY HA3 . 36348 1 92 . 1 . 1 14 14 TRP H H 1 8.464 0.003 . 1 . . 12 . A 14 TRP H . 36348 1 93 . 1 . 1 14 14 TRP HA H 1 4.328 0.004 . 1 . . 13 . A 14 TRP HA . 36348 1 94 . 1 . 1 14 14 TRP HB2 H 1 2.395 0.004 . 2 . . 15 . A 14 TRP HB2 . 36348 1 95 . 1 . 1 14 14 TRP HB3 H 1 2.316 0.005 . 2 . . 16 . A 14 TRP HB3 . 36348 1 96 . 1 . 1 14 14 TRP HD1 H 1 6.770 0.004 . 1 . . 20 . A 14 TRP HD1 . 36348 1 97 . 1 . 1 14 14 TRP HE1 H 1 9.930 0.001 . 1 . . 18 . A 14 TRP HE1 . 36348 1 98 . 1 . 1 14 14 TRP HE3 H 1 7.558 0.001 . 1 . . 82 . A 14 TRP HE3 . 36348 1 99 . 1 . 1 14 14 TRP HZ2 H 1 7.299 0.002 . 1 . . 81 . A 14 TRP HZ2 . 36348 1 100 . 1 . 1 14 14 TRP HZ3 H 1 6.943 0.002 . 1 . . 88 . A 14 TRP HZ3 . 36348 1 101 . 1 . 1 14 14 TRP HH2 H 1 6.857 0.003 . 1 . . 87 . A 14 TRP HH2 . 36348 1 102 . 1 . 1 15 15 TYR H H 1 9.110 0.001 . 1 . . 2 . A 15 TYR H . 36348 1 103 . 1 . 1 15 15 TYR HA H 1 4.790 0.0 . 1 . . 14 . A 15 TYR HA . 36348 1 104 . 1 . 1 15 15 TYR HB2 H 1 3.321 0.007 . 2 . . 25 . A 15 TYR HB2 . 36348 1 105 . 1 . 1 15 15 TYR HB3 H 1 2.626 0.002 . 2 . . 26 . A 15 TYR HB3 . 36348 1 106 . 1 . 1 15 15 TYR HD1 H 1 7.175 0.002 . 1 . . 27 . A 15 TYR HD1 . 36348 1 107 . 1 . 1 15 15 TYR HD2 H 1 7.175 0.002 . 1 . . 27 . A 15 TYR HD2 . 36348 1 108 . 1 . 1 15 15 TYR HE1 H 1 6.745 0.002 . 1 . . 28 . A 15 TYR HE1 . 36348 1 109 . 1 . 1 15 15 TYR HE2 H 1 6.745 0.002 . 1 . . 28 . A 15 TYR HE2 . 36348 1 stop_ save_