################################### # 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 36724 _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 $chem_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' 1 $sample_1 isotropic 36724 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36724 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 VAL HA H 1 3.777 0.0000 . 1 . . . . A 1 VAL HA . 36724 1 2 . 1 . 1 1 1 VAL HB H 1 2.174 0.0020 . 1 . . . . A 1 VAL HB . 36724 1 3 . 1 . 1 1 1 VAL HG11 H 1 0.9877 0.0029 . 2 . . . . A 1 VAL HG11 . 36724 1 4 . 1 . 1 1 1 VAL HG12 H 1 0.9877 0.0029 . 2 . . . . A 1 VAL HG12 . 36724 1 5 . 1 . 1 1 1 VAL HG13 H 1 0.9877 0.0029 . 2 . . . . A 1 VAL HG13 . 36724 1 6 . 1 . 1 1 1 VAL HG21 H 1 0.9877 0.0029 . 2 . . . . A 1 VAL HG21 . 36724 1 7 . 1 . 1 1 1 VAL HG22 H 1 0.9877 0.0029 . 2 . . . . A 1 VAL HG22 . 36724 1 8 . 1 . 1 1 1 VAL HG23 H 1 0.9877 0.0029 . 2 . . . . A 1 VAL HG23 . 36724 1 9 . 1 . 1 2 2 ALA H H 1 8.627 0.0060 . 1 . . . . A 2 ALA H . 36724 1 10 . 1 . 1 2 2 ALA HA H 1 4.395 0.0010 . 1 . . . . A 2 ALA HA . 36724 1 11 . 1 . 1 2 2 ALA HB1 H 1 1.390 0.0087 . 1 . . . . A 2 ALA HB1 . 36724 1 12 . 1 . 1 2 2 ALA HB2 H 1 1.390 0.0087 . 1 . . . . A 2 ALA HB2 . 36724 1 13 . 1 . 1 2 2 ALA HB3 H 1 1.390 0.0087 . 1 . . . . A 2 ALA HB3 . 36724 1 14 . 1 . 1 3 3 ARG H H 1 8.456 0.0010 . 1 . . . . A 3 ARG H . 36724 1 15 . 1 . 1 3 3 ARG HA H 1 4.259 0.0022 . 1 . . . . A 3 ARG HA . 36724 1 16 . 1 . 1 3 3 ARG HB2 H 1 1.732 0.0090 . 2 . . . . A 3 ARG HB2 . 36724 1 17 . 1 . 1 3 3 ARG HB3 H 1 1.732 0.0090 . 2 . . . . A 3 ARG HB3 . 36724 1 18 . 1 . 1 3 3 ARG HD2 H 1 3.153 0.0060 . 2 . . . . A 3 ARG HD2 . 36724 1 19 . 1 . 1 3 3 ARG HD3 H 1 3.153 0.0060 . 2 . . . . A 3 ARG HD3 . 36724 1 20 . 1 . 1 3 3 ARG HG2 H 1 1.598 0.0033 . 2 . . . . A 3 ARG HG2 . 36724 1 21 . 1 . 1 3 3 ARG HG3 H 1 1.598 0.0033 . 2 . . . . A 3 ARG HG3 . 36724 1 22 . 1 . 1 4 4 GLY H H 1 8.410 0.0010 . 1 . . . . A 4 GLY H . 36724 1 23 . 1 . 1 4 4 GLY HA2 H 1 3.903 0.0027 . 2 . . . . A 4 GLY HA2 . 36724 1 24 . 1 . 1 4 4 GLY HA3 H 1 3.903 0.0027 . 2 . . . . A 4 GLY HA3 . 36724 1 25 . 1 . 1 5 5 TRP H H 1 8.044 0.0039 . 1 . . . . A 5 TRP H . 36724 1 26 . 1 . 1 5 5 TRP HA H 1 4.650 0.0051 . 1 . . . . A 5 TRP HA . 36724 1 27 . 1 . 1 5 5 TRP HB2 H 1 3.343 0.0057 . 1 . . . . A 5 TRP HB2 . 36724 1 28 . 1 . 1 5 5 TRP HB3 H 1 3.255 0.0054 . 1 . . . . A 5 TRP HB3 . 36724 1 29 . 1 . 1 5 5 TRP HE1 H 1 10.14 0.0005 . 1 . . . . A 5 TRP HE1 . 36724 1 30 . 1 . 1 5 5 TRP HH2 H 1 7.259 0.0028 . 1 . . . . A 5 TRP HH2 . 36724 1 31 . 1 . 1 6 6 GLY H H 1 8.307 0.0021 . 1 . . . . A 6 GLY H . 36724 1 32 . 1 . 1 6 6 GLY HA2 H 1 3.892 0.0060 . 2 . . . . A 6 GLY HA2 . 36724 1 33 . 1 . 1 6 6 GLY HA3 H 1 3.892 0.0060 . 2 . . . . A 6 GLY HA3 . 36724 1 34 . 1 . 1 7 7 ARG H H 1 8.159 0.0008 . 1 . . . . A 7 ARG H . 36724 1 35 . 1 . 1 7 7 ARG HA H 1 4.326 0.0000 . 1 . . . . A 7 ARG HA . 36724 1 36 . 1 . 1 7 7 ARG HG2 H 1 1.757 0.0045 . 1 . . . . A 7 ARG HG2 . 36724 1 37 . 1 . 1 7 7 ARG HG3 H 1 1.673 0.0020 . 1 . . . . A 7 ARG HG3 . 36724 1 38 . 1 . 1 8 8 LYS H H 1 8.158 0.0019 . 1 . . . . A 8 LYS H . 36724 1 39 . 1 . 1 8 8 LYS HA H 1 4.314 0.0040 . 1 . . . . A 8 LYS HA . 36724 1 40 . 1 . 1 8 8 LYS HB2 H 1 1.835 0.0080 . 2 . . . . A 8 LYS HB2 . 36724 1 41 . 1 . 1 8 8 LYS HB3 H 1 1.835 0.0080 . 2 . . . . A 8 LYS HB3 . 36724 1 42 . 1 . 1 8 8 LYS HG2 H 1 1.414 0.0093 . 2 . . . . A 8 LYS HG2 . 36724 1 43 . 1 . 1 8 8 LYS HG3 H 1 1.414 0.0093 . 2 . . . . A 8 LYS HG3 . 36724 1 44 . 1 . 1 9 9 CYS H H 1 8.305 0.0007 . 1 . . . . A 9 CYS H . 36724 1 45 . 1 . 1 9 9 CYS HA H 1 4.736 0.0025 . 1 . . . . A 9 CYS HA . 36724 1 46 . 1 . 1 9 9 CYS HB2 H 1 2.883 0.0026 . 2 . . . . A 9 CYS HB2 . 36724 1 47 . 1 . 1 9 9 CYS HB3 H 1 2.883 0.0026 . 2 . . . . A 9 CYS HB3 . 36724 1 48 . 1 . 1 10 10 PRO HA H 1 4.364 0.0000 . 1 . . . . A 10 PRO HA . 36724 1 49 . 1 . 1 10 10 PRO HD2 H 1 3.731 0.0052 . 2 . . . . A 10 PRO HD2 . 36724 1 50 . 1 . 1 10 10 PRO HD3 H 1 3.731 0.0052 . 2 . . . . A 10 PRO HD3 . 36724 1 51 . 1 . 1 10 10 PRO HG2 H 1 1.964 0.0052 . 2 . . . . A 10 PRO HG2 . 36724 1 52 . 1 . 1 10 10 PRO HG3 H 1 1.964 0.0052 . 2 . . . . A 10 PRO HG3 . 36724 1 53 . 1 . 1 11 11 LEU H H 1 8.125 0.0020 . 1 . . . . A 11 LEU H . 36724 1 54 . 1 . 1 11 11 LEU HA H 1 4.236 0.0005 . 1 . . . . A 11 LEU HA . 36724 1 55 . 1 . 1 11 11 LEU HB2 H 1 1.520 0.0000 . 2 . . . . A 11 LEU HB2 . 36724 1 56 . 1 . 1 11 11 LEU HB3 H 1 1.520 0.0000 . 2 . . . . A 11 LEU HB3 . 36724 1 57 . 1 . 1 11 11 LEU HD11 H 1 0.8509 0.0245 . 2 . . . . A 11 LEU HD11 . 36724 1 58 . 1 . 1 11 11 LEU HD12 H 1 0.8509 0.0245 . 2 . . . . A 11 LEU HD12 . 36724 1 59 . 1 . 1 11 11 LEU HD13 H 1 0.8509 0.0245 . 2 . . . . A 11 LEU HD13 . 36724 1 60 . 1 . 1 11 11 LEU HD21 H 1 0.8509 0.0245 . 2 . . . . A 11 LEU HD21 . 36724 1 61 . 1 . 1 11 11 LEU HD22 H 1 0.8509 0.0245 . 2 . . . . A 11 LEU HD22 . 36724 1 62 . 1 . 1 11 11 LEU HD23 H 1 0.8509 0.0245 . 2 . . . . A 11 LEU HD23 . 36724 1 63 . 1 . 1 12 12 PHE HA H 1 4.236 0.0005 . 1 . . . . A 12 PHE HA . 36724 1 64 . 1 . 1 12 12 PHE HB2 H 1 3.041 0.0094 . 1 . . . . A 12 PHE HB2 . 36724 1 65 . 1 . 1 12 12 PHE HB3 H 1 3.174 0.0065 . 1 . . . . A 12 PHE HB3 . 36724 1 66 . 1 . 1 13 13 GLY H H 1 8.306 0.0007 . 1 . . . . A 13 GLY H . 36724 1 67 . 1 . 1 13 13 GLY HA2 H 1 3.897 0.0015 . 2 . . . . A 13 GLY HA2 . 36724 1 68 . 1 . 1 13 13 GLY HA3 H 1 3.897 0.0015 . 2 . . . . A 13 GLY HA3 . 36724 1 69 . 1 . 1 14 14 LYS H H 1 8.155 0.0039 . 1 . . . . A 14 LYS H . 36724 1 70 . 1 . 1 14 14 LYS HA H 1 4.306 0.0005 . 1 . . . . A 14 LYS HA . 36724 1 71 . 1 . 1 15 15 ASN H H 1 8.465 0.0004 . 1 . . . . A 15 ASN H . 36724 1 72 . 1 . 1 15 15 ASN HA H 1 4.684 0.0005 . 1 . . . . A 15 ASN HA . 36724 1 73 . 1 . 1 15 15 ASN HB2 H 1 2.849 0.0010 . 1 . . . . A 15 ASN HB2 . 36724 1 74 . 1 . 1 15 15 ASN HB3 H 1 2.776 0.0010 . 1 . . . . A 15 ASN HB3 . 36724 1 75 . 1 . 1 16 16 LYS H H 1 8.250 0.0004 . 1 . . . . A 16 LYS H . 36724 1 76 . 1 . 1 16 16 LYS HA H 1 4.351 0.0005 . 1 . . . . A 16 LYS HA . 36724 1 77 . 1 . 1 16 16 LYS HB2 H 1 1.869 0.0015 . 2 . . . . A 16 LYS HB2 . 36724 1 78 . 1 . 1 16 16 LYS HB3 H 1 1.760 0.0015 . 2 . . . . A 16 LYS HB3 . 36724 1 79 . 1 . 1 16 16 LYS HD2 H 1 1.425 0.0010 . 2 . . . . A 16 LYS HD2 . 36724 1 80 . 1 . 1 16 16 LYS HD3 H 1 1.425 0.0010 . 2 . . . . A 16 LYS HD3 . 36724 1 81 . 1 . 1 17 17 SER H H 1 8.356 0.0015 . 1 . . . . A 17 SER H . 36724 1 82 . 1 . 1 17 17 SER HA H 1 3.883 0.0000 . 1 . . . . A 17 SER HA . 36724 1 83 . 1 . 1 17 17 SER HB2 H 1 4.437 0.0005 . 2 . . . . A 17 SER HB2 . 36724 1 84 . 1 . 1 17 17 SER HB3 H 1 4.437 0.0005 . 2 . . . . A 17 SER HB3 . 36724 1 85 . 1 . 1 18 18 ARG H H 1 7.966 0.0005 . 1 . . . . A 18 ARG H . 36724 1 86 . 1 . 1 18 18 ARG HA H 1 4.177 0.0000 . 1 . . . . A 18 ARG HA . 36724 1 87 . 1 . 1 18 18 ARG HB2 H 1 1.850 0.0000 . 2 . . . . A 18 ARG HB2 . 36724 1 88 . 1 . 1 18 18 ARG HB3 H 1 1.725 0.0000 . 2 . . . . A 18 ARG HB3 . 36724 1 stop_ save_