################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 1651 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 1651 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 2 2 VAL HA H 1 4.97 . . 1 . . . . . . . . 1651 1 2 . 1 1 8 8 LEU HD11 H 1 .57 . . 2 . . . . . . . . 1651 1 3 . 1 1 8 8 LEU HD12 H 1 .57 . . 2 . . . . . . . . 1651 1 4 . 1 1 8 8 LEU HD13 H 1 .57 . . 2 . . . . . . . . 1651 1 5 . 1 1 8 8 LEU HD21 H 1 .03 . . 2 . . . . . . . . 1651 1 6 . 1 1 8 8 LEU HD22 H 1 .03 . . 2 . . . . . . . . 1651 1 7 . 1 1 8 8 LEU HD23 H 1 .03 . . 2 . . . . . . . . 1651 1 8 . 1 1 12 12 MET HE1 H 1 1.7 . . 1 . . . . . . . . 1651 1 9 . 1 1 12 12 MET HE2 H 1 1.7 . . 1 . . . . . . . . 1651 1 10 . 1 1 12 12 MET HE3 H 1 1.7 . . 1 . . . . . . . . 1651 1 11 . 1 1 15 15 HIS HE1 H 1 8.8 . . 1 . . . . . . . . 1651 1 12 . 1 1 15 15 HIS HE2 H 1 8.8 . . 1 . . . . . . . . 1651 1 13 . 1 1 17 17 LEU HD11 H 1 .13 . . 2 . . . . . . . . 1651 1 14 . 1 1 17 17 LEU HD12 H 1 .13 . . 2 . . . . . . . . 1651 1 15 . 1 1 17 17 LEU HD13 H 1 .13 . . 2 . . . . . . . . 1651 1 16 . 1 1 17 17 LEU HD21 H 1 .54 . . 2 . . . . . . . . 1651 1 17 . 1 1 17 17 LEU HD22 H 1 .54 . . 2 . . . . . . . . 1651 1 18 . 1 1 17 17 LEU HD23 H 1 .54 . . 2 . . . . . . . . 1651 1 19 . 1 1 21 21 ARG H H 1 8.7 . . 1 . . . . . . . . 1651 1 20 . 1 1 23 23 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 1651 1 21 . 1 1 23 23 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 1651 1 22 . 1 1 23 23 TYR HE1 H 1 6.67 . . 1 . . . . . . . . 1651 1 23 . 1 1 23 23 TYR HE2 H 1 6.67 . . 1 . . . . . . . . 1651 1 24 . 1 1 26 26 GLY H H 1 9.35 . . 1 . . . . . . . . 1651 1 25 . 1 1 28 28 TRP HE1 H 1 9.39 . . 1 . . . . . . . . 1651 1 26 . 1 1 28 28 TRP HE3 H 1 6.77 . . 1 . . . . . . . . 1651 1 27 . 1 1 28 28 TRP HZ3 H 1 6.26 . . 1 . . . . . . . . 1651 1 28 . 1 1 28 28 TRP HH2 H 1 6.8 . . 1 . . . . . . . . 1651 1 29 . 1 1 29 29 VAL HG11 H 1 1.28 . . 1 . . . . . . . . 1651 1 30 . 1 1 29 29 VAL HG12 H 1 1.28 . . 1 . . . . . . . . 1651 1 31 . 1 1 29 29 VAL HG13 H 1 1.28 . . 1 . . . . . . . . 1651 1 32 . 1 1 29 29 VAL HG21 H 1 1.28 . . 1 . . . . . . . . 1651 1 33 . 1 1 29 29 VAL HG22 H 1 1.28 . . 1 . . . . . . . . 1651 1 34 . 1 1 29 29 VAL HG23 H 1 1.28 . . 1 . . . . . . . . 1651 1 35 . 1 1 31 31 ALA HB1 H 1 1.03 . . 1 . . . . . . . . 1651 1 36 . 1 1 31 31 ALA HB2 H 1 1.03 . . 1 . . . . . . . . 1651 1 37 . 1 1 31 31 ALA HB3 H 1 1.03 . . 1 . . . . . . . . 1651 1 38 . 1 1 39 39 ASN HA H 1 5.42 . . 1 . . . . . . . . 1651 1 39 . 1 1 40 40 THR H H 1 9.15 . . 1 . . . . . . . . 1651 1 40 . 1 1 40 40 THR HG21 H 1 1.62 . . 1 . . . . . . . . 1651 1 41 . 1 1 40 40 THR HG22 H 1 1.62 . . 1 . . . . . . . . 1651 1 42 . 1 1 40 40 THR HG23 H 1 1.62 . . 1 . . . . . . . . 1651 1 43 . 1 1 43 43 THR HA H 1 5.13 . . 1 . . . . . . . . 1651 1 44 . 1 1 43 43 THR HG21 H 1 1.07 . . 1 . . . . . . . . 1651 1 45 . 1 1 43 43 THR HG22 H 1 1.07 . . 1 . . . . . . . . 1651 1 46 . 1 1 43 43 THR HG23 H 1 1.07 . . 1 . . . . . . . . 1651 1 47 . 1 1 44 44 ASN HA H 1 5.03 . . 1 . . . . . . . . 1651 1 48 . 1 1 45 45 ARG H H 1 8.5 . . 1 . . . . . . . . 1651 1 49 . 1 1 45 45 ARG HA H 1 4.52 . . 1 . . . . . . . . 1651 1 50 . 1 1 46 46 ASN HA H 1 5.13 . . 1 . . . . . . . . 1651 1 51 . 1 1 51 51 THR H H 1 8.9 . . 1 . . . . . . . . 1651 1 52 . 1 1 51 51 THR HG21 H 1 .37 . . 1 . . . . . . . . 1651 1 53 . 1 1 51 51 THR HG22 H 1 .37 . . 1 . . . . . . . . 1651 1 54 . 1 1 51 51 THR HG23 H 1 .37 . . 1 . . . . . . . . 1651 1 55 . 1 1 52 52 ASP H H 1 8.73 . . 1 . . . . . . . . 1651 1 56 . 1 1 52 52 ASP HA H 1 5.23 . . 1 . . . . . . . . 1651 1 57 . 1 1 53 53 TYR H H 1 8.87 . . 1 . . . . . . . . 1651 1 58 . 1 1 53 53 TYR HA H 1 4.79 . . 1 . . . . . . . . 1651 1 59 . 1 1 56 56 LEU HD11 H 1 .55 . . 2 . . . . . . . . 1651 1 60 . 1 1 56 56 LEU HD12 H 1 .55 . . 2 . . . . . . . . 1651 1 61 . 1 1 56 56 LEU HD13 H 1 .55 . . 2 . . . . . . . . 1651 1 62 . 1 1 56 56 LEU HD21 H 1 .33 . . 2 . . . . . . . . 1651 1 63 . 1 1 56 56 LEU HD22 H 1 .33 . . 2 . . . . . . . . 1651 1 64 . 1 1 56 56 LEU HD23 H 1 .33 . . 2 . . . . . . . . 1651 1 65 . 1 1 59 59 ASN HA H 1 5.67 . . 1 . . . . . . . . 1651 1 66 . 1 1 60 60 SER HA H 1 5.16 . . 1 . . . . . . . . 1651 1 67 . 1 1 62 62 TRP HE1 H 1 10 . . 1 . . . . . . . . 1651 1 68 . 1 1 63 63 TRP HA H 1 4.94 . . 1 . . . . . . . . 1651 1 69 . 1 1 63 63 TRP HD1 H 1 7.63 . . 1 . . . . . . . . 1651 1 70 . 1 1 63 63 TRP HE1 H 1 10.17 . . 1 . . . . . . . . 1651 1 71 . 1 1 63 63 TRP HE3 H 1 7.78 . . 1 . . . . . . . . 1651 1 72 . 1 1 63 63 TRP HZ3 H 1 6.87 . . 1 . . . . . . . . 1651 1 73 . 1 1 64 64 CYS HA H 1 5.82 . . 1 . . . . . . . . 1651 1 74 . 1 1 65 65 ASN HA H 1 5.45 . . 1 . . . . . . . . 1651 1 75 . 1 1 66 66 ASP HA H 1 4.95 . . 1 . . . . . . . . 1651 1 76 . 1 1 74 74 ASN HA H 1 3.73 . . 1 . . . . . . . . 1651 1 77 . 1 1 75 75 LEU HD11 H 1 .55 . . 1 . . . . . . . . 1651 1 78 . 1 1 75 75 LEU HD12 H 1 .55 . . 1 . . . . . . . . 1651 1 79 . 1 1 75 75 LEU HD13 H 1 .55 . . 1 . . . . . . . . 1651 1 80 . 1 1 75 75 LEU HD21 H 1 .55 . . 1 . . . . . . . . 1651 1 81 . 1 1 75 75 LEU HD22 H 1 .55 . . 1 . . . . . . . . 1651 1 82 . 1 1 75 75 LEU HD23 H 1 .55 . . 1 . . . . . . . . 1651 1 83 . 1 1 76 76 CYS H H 1 9.37 . . 1 . . . . . . . . 1651 1 84 . 1 1 78 78 ILE HA H 1 5 . . 1 . . . . . . . . 1651 1 85 . 1 1 79 79 PRO HA H 1 5.2 . . 1 . . . . . . . . 1651 1 86 . 1 1 84 84 LEU HA H 1 5.12 . . 1 . . . . . . . . 1651 1 87 . 1 1 94 94 CYS HA H 1 4.97 . . 1 . . . . . . . . 1651 1 88 . 1 1 105 105 MET HE1 H 1 .05 . . 1 . . . . . . . . 1651 1 89 . 1 1 105 105 MET HE2 H 1 .05 . . 1 . . . . . . . . 1651 1 90 . 1 1 105 105 MET HE3 H 1 .05 . . 1 . . . . . . . . 1651 1 91 . 1 1 107 107 ALA HB1 H 1 .64 . . 1 . . . . . . . . 1651 1 92 . 1 1 107 107 ALA HB2 H 1 .64 . . 1 . . . . . . . . 1651 1 93 . 1 1 107 107 ALA HB3 H 1 .64 . . 1 . . . . . . . . 1651 1 94 . 1 1 108 108 TRP HE1 H 1 10 . . 1 . . . . . . . . 1651 1 95 . 1 1 108 108 TRP HZ3 H 1 6.56 . . 1 . . . . . . . . 1651 1 96 . 1 1 111 111 TRP HE1 H 1 10.35 . . 1 . . . . . . . . 1651 1 97 . 1 1 111 111 TRP HE3 H 1 7.26 . . 1 . . . . . . . . 1651 1 98 . 1 1 119 119 ASP HA H 1 5.02 . . 1 . . . . . . . . 1651 1 99 . 1 1 123 123 TRP HE1 H 1 10.64 . . 1 . . . . . . . . 1651 1 100 . 1 1 127 127 CYS HA H 1 4.93 . . 1 . . . . . . . . 1651 1 stop_ save_