################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20045 _Assigned_chem_shift_list.ID 1 _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-1H NOESY' . . . 20045 1 2 '2D 1H-1H TOCSY' . . . 20045 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 3 3 ASN HB2 H 1 2.76 . . 1 . . . . 3 ASN HB2 . 20045 1 2 . 1 1 3 3 ASN HB3 H 1 2.94 . . 1 . . . . 3 ASN HB3 . 20045 1 3 . 1 1 3 3 ASN HD21 H 1 7.66 . . 1 . . . . 3 ASN HD21 . 20045 1 4 . 1 1 3 3 ASN HD22 H 1 6.79 . . 1 . . . . 3 ASN HD22 . 20045 1 5 . 1 1 4 4 THR H H 1 7.41 . . 1 . . . . 4 THR H . 20045 1 6 . 1 1 4 4 THR HG21 H 1 1.26 . . 1 . . . . 4 THR MG . 20045 1 7 . 1 1 4 4 THR HG22 H 1 1.26 . . 1 . . . . 4 THR MG . 20045 1 8 . 1 1 4 4 THR HG23 H 1 1.26 . . 1 . . . . 4 THR MG . 20045 1 9 . 1 1 5 5 ALA H H 1 9.46 . . 1 . . . . 5 ALA H . 20045 1 10 . 1 1 5 5 ALA HA H 1 4.04 . . 1 . . . . 5 ALA HA . 20045 1 11 . 1 1 5 5 ALA HB1 H 1 1.47 . . 1 . . . . 5 ALA MB . 20045 1 12 . 1 1 5 5 ALA HB2 H 1 1.47 . . 1 . . . . 5 ALA MB . 20045 1 13 . 1 1 5 5 ALA HB3 H 1 1.47 . . 1 . . . . 5 ALA MB . 20045 1 14 . 1 1 7 7 CYS H H 1 7.96 . . 1 . . . . 7 CYS H . 20045 1 15 . 1 1 7 7 CYS HA H 1 4.32 . . 1 . . . . 7 CYS HA . 20045 1 16 . 1 1 7 7 CYS HB2 H 1 3.2 . . 1 . . . . 7 CYS HB2 . 20045 1 17 . 1 1 7 7 CYS HB3 H 1 3.28 . . 1 . . . . 7 CYS HB3 . 20045 1 18 . 1 1 8 8 ALA H H 1 8.24 . . 1 . . . . 8 ALA H . 20045 1 19 . 1 1 8 8 ALA HA H 1 3.97 . . 1 . . . . 8 ALA HA . 20045 1 20 . 1 1 8 8 ALA HB1 H 1 1.44 . . 1 . . . . 8 ALA MB . 20045 1 21 . 1 1 8 8 ALA HB2 H 1 1.44 . . 1 . . . . 8 ALA MB . 20045 1 22 . 1 1 8 8 ALA HB3 H 1 1.44 . . 1 . . . . 8 ALA MB . 20045 1 23 . 1 1 9 9 THR H H 1 8.25 . . 1 . . . . 9 THR H . 20045 1 24 . 1 1 9 9 THR HA H 1 3.81 . . 1 . . . . 9 THR HA . 20045 1 25 . 1 1 9 9 THR HB H 1 4.2 . . 1 . . . . 9 THR HB . 20045 1 26 . 1 1 9 9 THR HG21 H 1 1.23 . . 1 . . . . 9 THR MG . 20045 1 27 . 1 1 9 9 THR HG22 H 1 1.23 . . 1 . . . . 9 THR MG . 20045 1 28 . 1 1 9 9 THR HG23 H 1 1.23 . . 1 . . . . 9 THR MG . 20045 1 29 . 1 1 10 10 GLN H H 1 7.83 . . 1 . . . . 10 GLN H . 20045 1 30 . 1 1 10 10 GLN HA H 1 4.01 . . 1 . . . . 10 GLN HA . 20045 1 31 . 1 1 10 10 GLN HB2 H 1 2.13 . . 1 . . . . 10 GLN HB2 . 20045 1 32 . 1 1 10 10 GLN HB3 H 1 2.22 . . 1 . . . . 10 GLN HB3 . 20045 1 33 . 1 1 10 10 GLN HE21 H 1 7.46 . . 1 . . . . 10 GLN HE21 . 20045 1 34 . 1 1 10 10 GLN HE22 H 1 6.78 . . 1 . . . . 10 GLN HE22 . 20045 1 35 . 1 1 10 10 GLN HG2 H 1 2.35 . . 1 . . . . 10 GLN HG2 . 20045 1 36 . 1 1 10 10 GLN HG3 H 1 2.5 . . 1 . . . . 10 GLN HG3 . 20045 1 37 . 1 1 11 11 ARG H H 1 8.06 . . 1 . . . . 11 ARG H . 20045 1 38 . 1 1 11 11 ARG HA H 1 4.12 . . 1 . . . . 11 ARG HA . 20045 1 39 . 1 1 11 11 ARG HB2 H 1 1.9 . . 1 . . . . 11 ARG HB2 . 20045 1 40 . 1 1 11 11 ARG HB3 H 1 1.98 . . 1 . . . . 11 ARG HB3 . 20045 1 41 . 1 1 11 11 ARG HD2 H 1 3.16 . . 1 . . . . 11 ARG HD2 . 20045 1 42 . 1 1 11 11 ARG HD3 H 1 3.23 . . 1 . . . . 11 ARG HD3 . 20045 1 43 . 1 1 11 11 ARG HG2 H 1 1.71 . . 1 . . . . 11 ARG HG2 . 20045 1 44 . 1 1 11 11 ARG HG3 H 1 1.85 . . 1 . . . . 11 ARG HG3 . 20045 1 45 . 1 1 12 12 LEU H H 1 8.15 . . 1 . . . . 12 LEU H . 20045 1 46 . 1 1 12 12 LEU HA H 1 4.13 . . 1 . . . . 12 LEU HA . 20045 1 47 . 1 1 12 12 LEU HB2 H 1 1.83 . . 1 . . . . 12 LEU HB2 . 20045 1 48 . 1 1 12 12 LEU HB3 H 1 1.83 . . 1 . . . . 12 LEU HB3 . 20045 1 49 . 1 1 12 12 LEU HD11 H 1 0.93 . . 1 . . . . 12 LEU MD1 . 20045 1 50 . 1 1 12 12 LEU HD12 H 1 0.93 . . 1 . . . . 12 LEU MD1 . 20045 1 51 . 1 1 12 12 LEU HD13 H 1 0.93 . . 1 . . . . 12 LEU MD1 . 20045 1 52 . 1 1 12 12 LEU HD21 H 1 0.93 . . 1 . . . . 12 LEU MD2 . 20045 1 53 . 1 1 12 12 LEU HD22 H 1 0.93 . . 1 . . . . 12 LEU MD2 . 20045 1 54 . 1 1 12 12 LEU HD23 H 1 0.93 . . 1 . . . . 12 LEU MD2 . 20045 1 55 . 1 1 12 12 LEU HG H 1 1.71 . . 1 . . . . 12 LEU HG . 20045 1 56 . 1 1 13 13 ALA H H 1 8.44 . . 1 . . . . 13 ALA H . 20045 1 57 . 1 1 13 13 ALA HA H 1 3.94 . . 1 . . . . 13 ALA HA . 20045 1 58 . 1 1 13 13 ALA HB1 H 1 1.48 . . 1 . . . . 13 ALA MB . 20045 1 59 . 1 1 13 13 ALA HB2 H 1 1.48 . . 1 . . . . 13 ALA MB . 20045 1 60 . 1 1 13 13 ALA HB3 H 1 1.48 . . 1 . . . . 13 ALA MB . 20045 1 61 . 1 1 14 14 ASN H H 1 8.11 . . 1 . . . . 14 ASN H . 20045 1 62 . 1 1 14 14 ASN HA H 1 4.41 . . 1 . . . . 14 ASN HA . 20045 1 63 . 1 1 14 14 ASN HB2 H 1 2.8 . . 1 . . . . 14 ASN HB2 . 20045 1 64 . 1 1 14 14 ASN HB3 H 1 2.87 . . 1 . . . . 14 ASN HB3 . 20045 1 65 . 1 1 14 14 ASN HD21 H 1 7.7 . . 1 . . . . 14 ASN HD21 . 20045 1 66 . 1 1 14 14 ASN HD22 H 1 6.93 . . 1 . . . . 14 ASN HD22 . 20045 1 67 . 1 1 15 15 PHE H H 1 7.93 . . 1 . . . . 15 PHE H . 20045 1 68 . 1 1 15 15 PHE HA H 1 4.4 . . 1 . . . . 15 PHE HA . 20045 1 69 . 1 1 15 15 PHE HB2 H 1 3.26 . . 1 . . . . 15 PHE HB2 . 20045 1 70 . 1 1 15 15 PHE HB3 H 1 3.32 . . 1 . . . . 15 PHE HB3 . 20045 1 71 . 1 1 15 15 PHE HD1 H 1 7.21 . . 1 . . . . 15 PHE HD1 . 20045 1 72 . 1 1 15 15 PHE HD2 H 1 7.21 . . 1 . . . . 15 PHE HD2 . 20045 1 73 . 1 1 15 15 PHE HE1 H 1 7.24 . . 1 . . . . 15 PHE HE1 . 20045 1 74 . 1 1 15 15 PHE HE2 H 1 7.24 . . 1 . . . . 15 PHE HE2 . 20045 1 75 . 1 1 16 16 LEU H H 1 8.14 . . 1 . . . . 16 LEU H . 20045 1 76 . 1 1 16 16 LEU HA H 1 3.92 . . 1 . . . . 16 LEU HA . 20045 1 77 . 1 1 16 16 LEU HB2 H 1 1.89 . . 1 . . . . 16 LEU HB2 . 20045 1 78 . 1 1 16 16 LEU HB3 H 1 1.97 . . 1 . . . . 16 LEU HB3 . 20045 1 79 . 1 1 16 16 LEU HD11 H 1 0.88 . . 1 . . . . 16 LEU MD1 . 20045 1 80 . 1 1 16 16 LEU HD12 H 1 0.88 . . 1 . . . . 16 LEU MD1 . 20045 1 81 . 1 1 16 16 LEU HD13 H 1 0.88 . . 1 . . . . 16 LEU MD1 . 20045 1 82 . 1 1 16 16 LEU HD21 H 1 0.88 . . 1 . . . . 16 LEU MD2 . 20045 1 83 . 1 1 16 16 LEU HD22 H 1 0.88 . . 1 . . . . 16 LEU MD2 . 20045 1 84 . 1 1 16 16 LEU HD23 H 1 0.88 . . 1 . . . . 16 LEU MD2 . 20045 1 85 . 1 1 16 16 LEU HG H 1 1.47 . . 1 . . . . 16 LEU HG . 20045 1 86 . 1 1 17 17 VAL H H 1 7.85 . . 1 . . . . 17 VAL H . 20045 1 87 . 1 1 17 17 VAL HA H 1 3.84 . . 1 . . . . 17 VAL HA . 20045 1 88 . 1 1 17 17 VAL HB H 1 2.03 . . 1 . . . . 17 VAL HB . 20045 1 89 . 1 1 17 17 VAL HG11 H 1 0.73 . . 1 . . . . 17 VAL MG1 . 20045 1 90 . 1 1 17 17 VAL HG12 H 1 0.73 . . 1 . . . . 17 VAL MG1 . 20045 1 91 . 1 1 17 17 VAL HG13 H 1 0.73 . . 1 . . . . 17 VAL MG1 . 20045 1 92 . 1 1 17 17 VAL HG21 H 1 0.91 . . 1 . . . . 17 VAL MG2 . 20045 1 93 . 1 1 17 17 VAL HG22 H 1 0.91 . . 1 . . . . 17 VAL MG2 . 20045 1 94 . 1 1 17 17 VAL HG23 H 1 0.91 . . 1 . . . . 17 VAL MG2 . 20045 1 95 . 1 1 18 18 HIS H H 1 7.79 . . 1 . . . . 18 HIS H . 20045 1 96 . 1 1 18 18 HIS HA H 1 4.54 . . 1 . . . . 18 HIS HA . 20045 1 97 . 1 1 18 18 HIS HB2 H 1 3.06 . . 1 . . . . 18 HIS HB2 . 20045 1 98 . 1 1 18 18 HIS HB3 H 1 3.19 . . 1 . . . . 18 HIS HB3 . 20045 1 99 . 1 1 18 18 HIS HD1 H 1 7.07 . . 1 . . . . 18 HIS HD1 . 20045 1 100 . 1 1 18 18 HIS HD2 H 1 7.07 . . 1 . . . . 18 HIS HD2 . 20045 1 101 . 1 1 19 19 SER H H 1 7.86 . . 1 . . . . 19 SER H . 20045 1 102 . 1 1 19 19 SER HA H 1 4.18 . . 1 . . . . 19 SER HA . 20045 1 103 . 1 1 19 19 SER HB2 H 1 3.67 . . 1 . . . . 19 SER HB2 . 20045 1 104 . 1 1 19 19 SER HB3 H 1 3.67 . . 1 . . . . 19 SER HB3 . 20045 1 stop_ save_