################################### # 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 34847 _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-15N HSQC' . . . 34847 1 2 '2D 1H-13C HSQC aliphatic' . . . 34847 1 3 '2D 1H-13C HSQC aromatic' . . . 34847 1 4 '3D HN(COCA)CB' . . . 34847 1 5 '3D HNCACB' . . . 34847 1 6 '3D HNCA' . . . 34847 1 7 '3D HN(CO)CA' . . . 34847 1 8 '3D HNCO' . . . 34847 1 9 '3D HCACO' . . . 34847 1 10 '3D C(CO)NH' . . . 34847 1 11 '3D H(CCO)NH' . . . 34847 1 12 '2D (HB)CB(CGCD)HD' . . . 34847 1 13 '2D (HB)CB(CGCDCE)HE' . . . 34847 1 14 '3D HCCH-COSY' . . . 34847 1 15 '3D HCCmHm-TOCSY' . . . 34847 1 16 '3D 1H-13C NOESY' . . . 34847 1 17 '3D 1H-15N NOESY' . . . 34847 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 2 2 SER HA H 1 4.552 0.001 . 1 . . . . A 124 SER HA . 34847 1 2 . 1 . 1 2 2 SER HB2 H 1 3.905 0.002 . 1 . . . . A 124 SER HB2 . 34847 1 3 . 1 . 1 2 2 SER HB3 H 1 3.905 0.002 . 1 . . . . A 124 SER HB3 . 34847 1 4 . 1 . 1 2 2 SER CA C 13 59.715 0.013 . 1 . . . . A 124 SER CA . 34847 1 5 . 1 . 1 2 2 SER CB C 13 65.272 0.02 . 1 . . . . A 124 SER CB . 34847 1 6 . 1 . 1 3 3 HIS HA H 1 4.709 0.003 . 1 . . . . A 125 HIS HA . 34847 1 7 . 1 . 1 3 3 HIS HB2 H 1 3.205 0 . 2 . . . . A 125 HIS HB2 . 34847 1 8 . 1 . 1 3 3 HIS HB3 H 1 3.144 0.007 . 2 . . . . A 125 HIS HB3 . 34847 1 9 . 1 . 1 3 3 HIS HD2 H 1 7.084 0 . 1 . . . . A 125 HIS HD2 . 34847 1 10 . 1 . 1 3 3 HIS C C 13 175.128 0 . 1 . . . . A 125 HIS C . 34847 1 11 . 1 . 1 3 3 HIS CA C 13 57.718 0.033 . 1 . . . . A 125 HIS CA . 34847 1 12 . 1 . 1 3 3 HIS CB C 13 32.024 0.008 . 1 . . . . A 125 HIS CB . 34847 1 13 . 1 . 1 3 3 HIS CD2 C 13 121.306 0 . 1 . . . . A 125 HIS CD2 . 34847 1 14 . 1 . 1 4 4 MET HE1 H 1 2.122 0 . 1 . . . . A 126 MET HE1 . 34847 1 15 . 1 . 1 4 4 MET HE2 H 1 2.122 0 . 1 . . . . A 126 MET HE2 . 34847 1 16 . 1 . 1 4 4 MET HE3 H 1 2.122 0 . 1 . . . . A 126 MET HE3 . 34847 1 17 . 1 . 1 4 4 MET CE C 13 18.298 0 . 1 . . . . A 126 MET CE . 34847 1 18 . 1 . 1 5 5 LYS HA H 1 4.333 0.004 . 1 . . . . A 127 LYS HA . 34847 1 19 . 1 . 1 5 5 LYS HB2 H 1 1.76 0.001 . 2 . . . . A 127 LYS HB2 . 34847 1 20 . 1 . 1 5 5 LYS HB3 H 1 1.734 0.001 . 2 . . . . A 127 LYS HB3 . 34847 1 21 . 1 . 1 5 5 LYS HG2 H 1 1.383 0 . 2 . . . . A 127 LYS HG2 . 34847 1 22 . 1 . 1 5 5 LYS HG3 H 1 1.316 0.001 . 2 . . . . A 127 LYS HG3 . 34847 1 23 . 1 . 1 5 5 LYS HD2 H 1 1.696 0.001 . 1 . . . . A 127 LYS HD2 . 34847 1 24 . 1 . 1 5 5 LYS HD3 H 1 1.696 0.001 . 1 . . . . A 127 LYS HD3 . 34847 1 25 . 1 . 1 5 5 LYS HE2 H 1 3.025 0 . 1 . . . . A 127 LYS HE2 . 34847 1 26 . 1 . 1 5 5 LYS HE3 H 1 3.025 0 . 1 . . . . A 127 LYS HE3 . 34847 1 27 . 1 . 1 5 5 LYS C C 13 175.943 0 . 1 . . . . A 127 LYS C . 34847 1 28 . 1 . 1 5 5 LYS CA C 13 57.583 0.123 . 1 . . . . A 127 LYS CA . 34847 1 29 . 1 . 1 5 5 LYS CB C 13 34.475 0.091 . 1 . . . . A 127 LYS CB . 34847 1 30 . 1 . 1 5 5 LYS CG C 13 26.012 0.052 . 1 . . . . A 127 LYS CG . 34847 1 31 . 1 . 1 5 5 LYS CD C 13 30.482 0.053 . 1 . . . . A 127 LYS CD . 34847 1 32 . 1 . 1 5 5 LYS CE C 13 43.612 0 . 1 . . . . A 127 LYS CE . 34847 1 33 . 1 . 1 6 6 TYR H H 1 8.303 0.004 . 1 . . . . A 128 TYR H . 34847 1 34 . 1 . 1 6 6 TYR HA H 1 4.657 0.004 . 1 . . . . A 128 TYR HA . 34847 1 35 . 1 . 1 6 6 TYR HB2 H 1 3.124 0.006 . 2 . . . . A 128 TYR HB2 . 34847 1 36 . 1 . 1 6 6 TYR HB3 H 1 2.971 0.003 . 2 . . . . A 128 TYR HB3 . 34847 1 37 . 1 . 1 6 6 TYR HD1 H 1 7.159 0.016 . 1 . . . . A 128 TYR HD1 . 34847 1 38 . 1 . 1 6 6 TYR HD2 H 1 7.159 0.016 . 1 . . . . A 128 TYR HD2 . 34847 1 39 . 1 . 1 6 6 TYR HE1 H 1 6.852 0.028 . 1 . . . . A 128 TYR HE1 . 34847 1 40 . 1 . 1 6 6 TYR HE2 H 1 6.852 0.028 . 1 . . . . A 128 TYR HE2 . 34847 1 41 . 1 . 1 6 6 TYR C C 13 175.56 0.049 . 1 . . . . A 128 TYR C . 34847 1 42 . 1 . 1 6 6 TYR CA C 13 59.049 0.114 . 1 . . . . A 128 TYR CA . 34847 1 43 . 1 . 1 6 6 TYR CB C 13 40.12 0.098 . 1 . . . . A 128 TYR CB . 34847 1 44 . 1 . 1 6 6 TYR CD1 C 13 134.659 0 . 1 . . . . A 128 TYR CD1 . 34847 1 45 . 1 . 1 6 6 TYR CD2 C 13 134.659 0 . 1 . . . . A 128 TYR CD2 . 34847 1 46 . 1 . 1 6 6 TYR CE1 C 13 119.418 0 . 1 . . . . A 128 TYR CE1 . 34847 1 47 . 1 . 1 6 6 TYR CE2 C 13 119.418 0 . 1 . . . . A 128 TYR CE2 . 34847 1 48 . 1 . 1 6 6 TYR N N 15 120.942 0.066 . 1 . . . . A 128 TYR N . 34847 1 49 . 1 . 1 7 7 GLU H H 1 8.395 0.005 . 1 . . . . A 129 GLU H . 34847 1 50 . 1 . 1 7 7 GLU HA H 1 4.368 0.003 . 1 . . . . A 129 GLU HA . 34847 1 51 . 1 . 1 7 7 GLU HB2 H 1 2.102 0 . 2 . . . . A 129 GLU HB2 . 34847 1 52 . 1 . 1 7 7 GLU HB3 H 1 1.989 0 . 2 . . . . A 129 GLU HB3 . 34847 1 53 . 1 . 1 7 7 GLU HG2 H 1 2.32 0.005 . 1 . . . . A 129 GLU HG2 . 34847 1 54 . 1 . 1 7 7 GLU HG3 H 1 2.32 0.005 . 1 . . . . A 129 GLU HG3 . 34847 1 55 . 1 . 1 7 7 GLU C C 13 176.035 0 . 1 . . . . A 129 GLU C . 34847 1 56 . 1 . 1 7 7 GLU CA C 13 57.687 0.102 . 1 . . . . A 129 GLU CA . 34847 1 57 . 1 . 1 7 7 GLU CB C 13 31.93 0.099 . 1 . . . . A 129 GLU CB . 34847 1 58 . 1 . 1 7 7 GLU CG C 13 37.547 0.053 . 1 . . . . A 129 GLU CG . 34847 1 59 . 1 . 1 7 7 GLU N N 15 122.426 0.024 . 1 . . . . A 129 GLU N . 34847 1 60 . 1 . 1 8 8 LYS H H 1 8.344 0.003 . 1 . . . . A 130 LYS H . 34847 1 61 . 1 . 1 8 8 LYS HA H 1 4.432 0.002 . 1 . . . . A 130 LYS HA . 34847 1 62 . 1 . 1 8 8 LYS HB2 H 1 1.915 0.003 . 2 . . . . A 130 LYS HB2 . 34847 1 63 . 1 . 1 8 8 LYS HB3 H 1 1.847 0 . 2 . . . . A 130 LYS HB3 . 34847 1 64 . 1 . 1 8 8 LYS HG2 H 1 1.522 0 . 2 . . . . A 130 LYS HG2 . 34847 1 65 . 1 . 1 8 8 LYS HG3 H 1 1.475 0.002 . 2 . . . . A 130 LYS HG3 . 34847 1 66 . 1 . 1 8 8 LYS HE2 H 1 3.071 0.003 . 1 . . . . A 130 LYS HE2 . 34847 1 67 . 1 . 1 8 8 LYS HE3 H 1 3.071 0.003 . 1 . . . . A 130 LYS HE3 . 34847 1 68 . 1 . 1 8 8 LYS C C 13 176.448 0.005 . 1 . . . . A 130 LYS C . 34847 1 69 . 1 . 1 8 8 LYS CA C 13 57.791 0.11 . 1 . . . . A 130 LYS CA . 34847 1 70 . 1 . 1 8 8 LYS CB C 13 34.243 0.095 . 1 . . . . A 130 LYS CB . 34847 1 71 . 1 . 1 8 8 LYS CG C 13 26.162 0.004 . 1 . . . . A 130 LYS CG . 34847 1 72 . 1 . 1 8 8 LYS CD C 13 30.558 0 . 1 . . . . A 130 LYS CD . 34847 1 73 . 1 . 1 8 8 LYS CE C 13 43.639 0 . 1 . . . . A 130 LYS CE . 34847 1 74 . 1 . 1 8 8 LYS N N 15 121.322 0.05 . 1 . . . . A 130 LYS N . 34847 1 75 . 1 . 1 9 9 THR H H 1 8.187 0.004 . 1 . . . . A 131 THR H . 34847 1 76 . 1 . 1 9 9 THR HA H 1 4.427 0.002 . 1 . . . . A 131 THR HA . 34847 1 77 . 1 . 1 9 9 THR HB H 1 4.272 0.001 . 1 . . . . A 131 THR HB . 34847 1 78 . 1 . 1 9 9 THR HG21 H 1 1.292 0 . 1 . . . . A 131 THR HG21 . 34847 1 79 . 1 . 1 9 9 THR HG22 H 1 1.292 0 . 1 . . . . A 131 THR HG22 . 34847 1 80 . 1 . 1 9 9 THR HG23 H 1 1.292 0 . 1 . . . . A 131 THR HG23 . 34847 1 81 . 1 . 1 9 9 THR C C 13 174.201 0 . 1 . . . . A 131 THR C . 34847 1 82 . 1 . 1 9 9 THR CA C 13 63.345 0.046 . 1 . . . . A 131 THR CA . 34847 1 83 . 1 . 1 9 9 THR CB C 13 71.261 0.078 . 1 . . . . A 131 THR CB . 34847 1 84 . 1 . 1 9 9 THR CG2 C 13 23.113 0.069 . 1 . . . . A 131 THR CG2 . 34847 1 85 . 1 . 1 9 9 THR N N 15 114.902 0.074 . 1 . . . . A 131 THR N . 34847 1 86 . 1 . 1 10 10 LEU H H 1 8.413 0.003 . 1 . . . . A 132 LEU H . 34847 1 87 . 1 . 1 10 10 LEU HA H 1 4.399 0.003 . 1 . . . . A 132 LEU HA . 34847 1 88 . 1 . 1 10 10 LEU HB2 H 1 1.73 0.005 . 2 . . . . A 132 LEU HB2 . 34847 1 89 . 1 . 1 10 10 LEU HB3 H 1 1.684 0.008 . 2 . . . . A 132 LEU HB3 . 34847 1 90 . 1 . 1 10 10 LEU HG H 1 1.594 0.001 . 1 . . . . A 132 LEU HG . 34847 1 91 . 1 . 1 10 10 LEU HD11 H 1 0.933 0 . 2 . . . . A 132 LEU HD11 . 34847 1 92 . 1 . 1 10 10 LEU HD12 H 1 0.933 0 . 2 . . . . A 132 LEU HD12 . 34847 1 93 . 1 . 1 10 10 LEU HD13 H 1 0.933 0 . 2 . . . . A 132 LEU HD13 . 34847 1 94 . 1 . 1 10 10 LEU HD21 H 1 0.929 0.003 . 2 . . . . A 132 LEU HD21 . 34847 1 95 . 1 . 1 10 10 LEU HD22 H 1 0.929 0.003 . 2 . . . . A 132 LEU HD22 . 34847 1 96 . 1 . 1 10 10 LEU HD23 H 1 0.929 0.003 . 2 . . . . A 132 LEU HD23 . 34847 1 97 . 1 . 1 10 10 LEU C C 13 175.758 0.028 . 1 . . . . A 132 LEU C . 34847 1 98 . 1 . 1 10 10 LEU CA C 13 56.526 0.104 . 1 . . . . A 132 LEU CA . 34847 1 99 . 1 . 1 10 10 LEU CB C 13 44.367 0.088 . 1 . . . . A 132 LEU CB . 34847 1 100 . 1 . 1 10 10 LEU CG C 13 28.477 0.04 . 1 . . . . A 132 LEU CG . 34847 1 101 . 1 . 1 10 10 LEU CD1 C 13 25.852 0 . 2 . . . . A 132 LEU CD1 . 34847 1 102 . 1 . 1 10 10 LEU CD2 C 13 26.182 0 . 2 . . . . A 132 LEU CD2 . 34847 1 103 . 1 . 1 10 10 LEU N N 15 124.59 0.057 . 1 . . . . A 132 LEU N . 34847 1 104 . 1 . 1 11 11 ASP H H 1 8.496 0.003 . 1 . . . . A 133 ASP H . 34847 1 105 . 1 . 1 11 11 ASP HA H 1 4.883 0.004 . 1 . . . . A 133 ASP HA . 34847 1 106 . 1 . 1 11 11 ASP HB2 H 1 2.929 0.004 . 2 . . . . A 133 ASP HB2 . 34847 1 107 . 1 . 1 11 11 ASP HB3 H 1 2.675 0.004 . 2 . . . . A 133 ASP HB3 . 34847 1 108 . 1 . 1 11 11 ASP C C 13 176.825 0 . 1 . . . . A 133 ASP C . 34847 1 109 . 1 . 1 11 11 ASP CA C 13 54.251 0.187 . 1 . . . . A 133 ASP CA . 34847 1 110 . 1 . 1 11 11 ASP CB C 13 42.254 0.138 . 1 . . . . A 133 ASP CB . 34847 1 111 . 1 . 1 11 11 ASP N N 15 123.279 0.059 . 1 . . . . A 133 ASP N . 34847 1 stop_ save_