################################### # 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 17154 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $standard_condition _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-15N HSQC' . . . 17154 1 2 '2D 1H-13C HSQC' . . . 17154 1 3 '2D 1H-13C TOCSY-HSQC' . . . 17154 1 4 '2D 1H-13C HMBC' . . . 17154 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 17154 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 1 1 QUA C3 C 13 125.0 0.05 . 1 . . . . 0 QUA C3 . 17154 1 2 . 1 1 1 1 QUA HC3 H 1 7.32 0.02 . 1 . . . . 0 QUA H3 . 17154 1 3 . 1 1 1 1 QUA C4 C 13 156.3 0.05 . 1 . . . . 0 QUA C4 . 17154 1 4 . 1 1 1 1 QUA C5 C 13 126.0 0.05 . 1 . . . . 0 QUA C5 . 17154 1 5 . 1 1 1 1 QUA HC5 H 1 6.90 0.02 . 1 . . . . 0 QUA H5 . 17154 1 6 . 1 1 1 1 QUA C6 C 13 132.8 0.05 . 1 . . . . 0 QUA C6 . 17154 1 7 . 1 1 1 1 QUA HC6 H 1 6.36 0.02 . 1 . . . . 0 QUA H6 . 17154 1 8 . 1 1 1 1 QUA C7 C 13 62.1 0.05 . 1 . . . . 0 QUA C7 . 17154 1 9 . 1 1 1 1 QUA HC71 H 1 3.61 0.02 . 1 . . . . 0 QUA H7 . 17154 1 10 . 1 1 1 1 QUA C8 C 13 69.9 0.05 . 1 . . . . 0 QUA C8 . 17154 1 11 . 1 1 1 1 QUA HC8 H 1 4.62 0.02 . 1 . . . . 0 QUA H8 . 17154 1 12 . 1 1 1 1 QUA C9 C 13 157.3 0.05 . 1 . . . . 0 QUA C9 . 17154 1 13 . 1 1 1 1 QUA C10 C 13 130.0 0.05 . 1 . . . . 0 QUA C10 . 17154 1 14 . 1 1 1 1 QUA C11 C 13 163.7 0.05 . 1 . . . . 0 QUA C11 . 17154 1 15 . 1 1 1 1 QUA C13 C 13 67.2 0.05 . 1 . . . . 0 QUA C13 . 17154 1 16 . 1 1 1 1 QUA H13 H 1 5.34 0.02 . 1 . . . . 0 QUA H13 . 17154 1 17 . 1 1 1 1 QUA C14 C 13 25.7 0.05 . 1 . . . . 0 QUA C14 . 17154 1 18 . 1 1 1 1 QUA H141 H 1 1.39 0.02 . 1 . . . . 0 QUA H14# . 17154 1 19 . 1 1 1 1 QUA H142 H 1 1.39 0.02 . 1 . . . . 0 QUA H14# . 17154 1 20 . 1 1 1 1 QUA H143 H 1 1.39 0.02 . 1 . . . . 0 QUA H14# . 17154 1 21 . 1 1 2 2 ILE HA H 1 2.98 0.02 . 1 . . . . 1 ILE HA . 17154 1 22 . 1 1 2 2 ILE HB H 1 1.81 0.02 . 1 . . . . 1 ILE HB . 17154 1 23 . 1 1 2 2 ILE HG12 H 1 1.43 0.02 . 2 . . . . 1 ILE HG11 . 17154 1 24 . 1 1 2 2 ILE HG13 H 1 1.18 0.02 . 2 . . . . 1 ILE HG12 . 17154 1 25 . 1 1 2 2 ILE HG21 H 1 0.97 0.02 . 1 . . . . 1 ILE HG2# . 17154 1 26 . 1 1 2 2 ILE HG22 H 1 0.97 0.02 . 1 . . . . 1 ILE HG2# . 17154 1 27 . 1 1 2 2 ILE HG23 H 1 0.97 0.02 . 1 . . . . 1 ILE HG2# . 17154 1 28 . 1 1 2 2 ILE HD11 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1# . 17154 1 29 . 1 1 2 2 ILE HD12 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1# . 17154 1 30 . 1 1 2 2 ILE HD13 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1# . 17154 1 31 . 1 1 2 2 ILE C C 13 177.1 0.05 . 1 . . . . 1 ILE C . 17154 1 32 . 1 1 2 2 ILE CA C 13 68.9 0.05 . 1 . . . . 1 ILE CA . 17154 1 33 . 1 1 2 2 ILE CB C 13 41.4 0.05 . 1 . . . . 1 ILE CB . 17154 1 34 . 1 1 2 2 ILE CG1 C 13 27.8 0.05 . 1 . . . . 1 ILE CG1 . 17154 1 35 . 1 1 2 2 ILE CG2 C 13 18.5 0.05 . 1 . . . . 1 ILE CG2 . 17154 1 36 . 1 1 2 2 ILE CD1 C 13 14.2 0.05 . 1 . . . . 1 ILE CD1 . 17154 1 37 . 1 1 3 3 ALA H H 1 7.74 0.02 . 1 . . . . 2 ALA HN . 17154 1 38 . 1 1 3 3 ALA HA H 1 3.82 0.02 . 1 . . . . 2 ALA HA . 17154 1 39 . 1 1 3 3 ALA HB1 H 1 1.22 0.02 . 1 . . . . 2 ALA HB# . 17154 1 40 . 1 1 3 3 ALA HB2 H 1 1.22 0.02 . 1 . . . . 2 ALA HB# . 17154 1 41 . 1 1 3 3 ALA HB3 H 1 1.22 0.02 . 1 . . . . 2 ALA HB# . 17154 1 42 . 1 1 3 3 ALA C C 13 171.3 0.05 . 1 . . . . 2 ALA C . 17154 1 43 . 1 1 3 3 ALA CA C 13 52.1 0.05 . 1 . . . . 2 ALA CA . 17154 1 44 . 1 1 3 3 ALA CB C 13 21.8 0.05 . 1 . . . . 2 ALA CB . 17154 1 45 . 1 1 3 3 ALA N N 15 121.0 0.05 . 1 . . . . 2 ALA N . 17154 1 46 . 1 1 4 4 DHA N N 15 120.7 0.05 . 1 . . . . 3 DHA N . 17154 1 47 . 1 1 4 4 DHA H H 1 7.88 0.02 . 1 . . . . 3 DHA HN . 17154 1 48 . 1 1 4 4 DHA C C 13 166.0 0.05 . 1 . . . . 3 DHA C . 17154 1 49 . 1 1 4 4 DHA CA C 13 135.1 0.05 . 1 . . . . 3 DHA CA . 17154 1 50 . 1 1 4 4 DHA CB C 13 105.1 0.05 . 1 . . . . 3 DHA CB . 17154 1 51 . 1 1 4 4 DHA HB1 H 1 5.82 0.02 . 2 . . . . 3 DHA HB1 . 17154 1 52 . 1 1 4 4 DHA HB2 H 1 5.36 0.02 . 2 . . . . 3 DHA HB2 . 17154 1 53 . 1 1 5 5 ALA H H 1 7.15 0.02 . 1 . . . . 4 ALA HN . 17154 1 54 . 1 1 5 5 ALA HA H 1 4.80 0.02 . 1 . . . . 4 ALA HA . 17154 1 55 . 1 1 5 5 ALA HB1 H 1 1.47 0.02 . 1 . . . . 4 ALA HB# . 17154 1 56 . 1 1 5 5 ALA HB2 H 1 1.47 0.02 . 1 . . . . 4 ALA HB# . 17154 1 57 . 1 1 5 5 ALA HB3 H 1 1.47 0.02 . 1 . . . . 4 ALA HB# . 17154 1 58 . 1 1 5 5 ALA C C 13 176.0 0.05 . 1 . . . . 4 ALA C . 17154 1 59 . 1 1 5 5 ALA CA C 13 55.0 0.05 . 1 . . . . 4 ALA CA . 17154 1 60 . 1 1 5 5 ALA CB C 13 21.7 0.05 . 1 . . . . 4 ALA CB . 17154 1 61 . 1 1 5 5 ALA N N 15 111.7 0.05 . 1 . . . . 4 ALA N . 17154 1 62 . 1 1 6 6 SER H H 1 9.94 0.02 . 1 . . . . 5 SER HN . 17154 1 63 . 1 1 6 6 SER HB2 H 1 4.11 0.02 . 2 . . . . 5 SER HB1 . 17154 1 64 . 1 1 6 6 SER HB3 H 1 2.30 0.02 . 2 . . . . 5 SER HB2 . 17154 1 65 . 1 1 6 6 SER C C 13 172.6 0.05 . 1 . . . . 5 SER C . 17154 1 66 . 1 1 6 6 SER CA C 13 60.4 0.05 . 1 . . . . 5 SER CA . 17154 1 67 . 1 1 6 6 SER CB C 13 32.2 0.05 . 1 . . . . 5 SER CB . 17154 1 68 . 1 1 6 6 SER N N 15 121.9 0.05 . 1 . . . . 5 SER N . 17154 1 69 . 1 1 7 7 BB9 HB H 1 8.20 0.02 . 1 . . . . 6 BB9 HB . 17154 1 70 . 1 1 7 7 BB9 C C 13 164.5 0.05 . 1 . . . . 6 BB9 C . 17154 1 71 . 1 1 7 7 BB9 CA C 13 149.2 0.05 . 1 . . . . 6 BB9 CA . 17154 1 72 . 1 1 7 7 BB9 CB C 13 128.0 0.05 . 1 . . . . 6 BB9 CB . 17154 1 73 . 1 1 8 8 THR H H 1 7.03 0.02 . 1 . . . . 7 THR HN . 17154 1 74 . 1 1 8 8 THR HA H 1 4.59 0.02 . 1 . . . . 7 THR HA . 17154 1 75 . 1 1 8 8 THR HB H 1 1.39 0.02 . 1 . . . . 7 THR HB . 17154 1 76 . 1 1 8 8 THR HG21 H 1 1.14 0.02 . 1 . . . . 7 THR HG2# . 17154 1 77 . 1 1 8 8 THR HG22 H 1 1.14 0.02 . 1 . . . . 7 THR HG2# . 17154 1 78 . 1 1 8 8 THR HG23 H 1 1.14 0.02 . 1 . . . . 7 THR HG2# . 17154 1 79 . 1 1 8 8 THR C C 13 169.4 0.05 . 1 . . . . 7 THR C . 17154 1 80 . 1 1 8 8 THR CA C 13 58.4 0.05 . 1 . . . . 7 THR CA . 17154 1 81 . 1 1 8 8 THR CB C 13 69.5 0.05 . 1 . . . . 7 THR CB . 17154 1 82 . 1 1 8 8 THR CG2 C 13 21.6 0.05 . 1 . . . . 7 THR CG2 . 17154 1 83 . 1 1 8 8 THR N N 15 112.5 0.05 . 1 . . . . 7 THR N . 17154 1 84 . 1 1 9 9 DBU H1 H 1 8.57 0.02 . 1 . . . . 8 DBU HN . 17154 1 85 . 1 1 9 9 DBU HB1 H 1 6.28 0.02 . 1 . . . . 8 DBU HB . 17154 1 86 . 1 1 9 9 DBU HG1 H 1 1.69 0.02 . 1 . . . . 8 DBU HG# . 17154 1 87 . 1 1 9 9 DBU HG2 H 1 1.69 0.02 . 1 . . . . 8 DBU HG# . 17154 1 88 . 1 1 9 9 DBU HG3 H 1 1.69 0.02 . 1 . . . . 8 DBU HG# . 17154 1 89 . 1 1 9 9 DBU C C 13 169.9 0.05 . 1 . . . . 8 DBU C . 17154 1 90 . 1 1 9 9 DBU CA C 13 130.7 0.05 . 1 . . . . 8 DBU CA . 17154 1 91 . 1 1 9 9 DBU CB C 13 130.1 0.05 . 1 . . . . 8 DBU CB . 17154 1 92 . 1 1 9 9 DBU CG C 13 17.5 0.05 . 1 . . . . 8 DBU CG . 17154 1 93 . 1 1 9 9 DBU N N 15 122.0 0.05 . 1 . . . . 8 DBU N . 17154 1 94 . 1 1 10 10 BB9 HB H 1 8.06 0.02 . 1 . . . . 9 BB9 HB . 17154 1 95 . 1 1 10 10 BB9 C C 13 164.3 0.05 . 1 . . . . 9 BB9 C . 17154 1 96 . 1 1 10 10 BB9 CA C 13 151.4 0.05 . 1 . . . . 9 BB9 CA . 17154 1 97 . 1 1 10 10 BB9 CB C 13 127.5 0.05 . 1 . . . . 9 BB9 CB . 17154 1 98 . 1 1 11 11 TS9 H H 1 8.08 0.02 . 1 . . . . 10 TS9 HN . 17154 1 99 . 1 1 11 11 TS9 HA H 1 5.89 0.02 . 1 . . . . 10 TS9 HA . 17154 1 100 . 1 1 11 11 TS9 HG1 H 1 3.90 0.02 . 1 . . . . 10 TS9 HG1 . 17154 1 101 . 1 1 11 11 TS9 HG21 H 1 1.24 0.02 . 1 . . . . 10 TS9 HG2# . 17154 1 102 . 1 1 11 11 TS9 HG22 H 1 1.24 0.02 . 1 . . . . 10 TS9 HG2# . 17154 1 103 . 1 1 11 11 TS9 HG23 H 1 1.24 0.02 . 1 . . . . 10 TS9 HG2# . 17154 1 104 . 1 1 11 11 TS9 HD11 H 1 1.34 0.02 . 1 . . . . 10 TS9 HD1# . 17154 1 105 . 1 1 11 11 TS9 HD12 H 1 1.34 0.02 . 1 . . . . 10 TS9 HD1# . 17154 1 106 . 1 1 11 11 TS9 HD13 H 1 1.34 0.02 . 1 . . . . 10 TS9 HD1# . 17154 1 107 . 1 1 11 11 TS9 C C 13 169.2 0.05 . 1 . . . . 10 TS9 C . 17154 1 108 . 1 1 11 11 TS9 CA C 13 56.2 0.05 . 1 . . . . 10 TS9 CA . 17154 1 109 . 1 1 11 11 TS9 CB C 13 80.3 0.05 . 1 . . . . 10 TS9 CB . 17154 1 110 . 1 1 11 11 TS9 CG1 C 13 70.6 0.05 . 1 . . . . 10 TS9 CG1 . 17154 1 111 . 1 1 11 11 TS9 CG2 C 13 20.8 0.05 . 1 . . . . 10 TS9 CG2 . 17154 1 112 . 1 1 11 11 TS9 CD1 C 13 19.1 0.05 . 1 . . . . 10 TS9 CD1 . 17154 1 113 . 1 1 11 11 TS9 N N 15 116.9 0.05 . 1 . . . . 10 TS9 N . 17154 1 114 . 1 1 12 12 BB9 HB H 1 8.27 0.02 . 1 . . . . 11 BB9 HB . 17154 1 115 . 1 1 12 12 BB9 C C 13 165.0 0.05 . 1 . . . . 11 BB9 C . 17154 1 116 . 1 1 12 12 BB9 CA C 13 152.9 0.05 . 1 . . . . 11 BB9 CA . 17154 1 117 . 1 1 12 12 BB9 CB C 13 127.7 0.05 . 1 . . . . 11 BB9 CB . 17154 1 118 . 1 1 13 13 THR H H 1 8.73 0.02 . 1 . . . . 12 THR HN . 17154 1 119 . 1 1 13 13 THR HA H 1 5.89 0.02 . 1 . . . . 12 THR HA . 17154 1 120 . 1 1 13 13 THR HB H 1 6.37 0.02 . 1 . . . . 12 THR HB . 17154 1 121 . 1 1 13 13 THR HG21 H 1 1.74 0.02 . 1 . . . . 12 THR HG2# . 17154 1 122 . 1 1 13 13 THR HG22 H 1 1.74 0.02 . 1 . . . . 12 THR HG2# . 17154 1 123 . 1 1 13 13 THR HG23 H 1 1.74 0.02 . 1 . . . . 12 THR HG2# . 17154 1 124 . 1 1 13 13 THR C C 13 173.0 0.05 . 1 . . . . 12 THR C . 17154 1 125 . 1 1 13 13 THR CA C 13 58.4 0.05 . 1 . . . . 12 THR CA . 17154 1 126 . 1 1 13 13 THR CB C 13 75.2 0.05 . 1 . . . . 12 THR CB . 17154 1 127 . 1 1 13 13 THR CG2 C 13 21.5 0.05 . 1 . . . . 12 THR CG2 . 17154 1 128 . 1 1 13 13 THR N N 15 110.4 0.05 . 1 . . . . 12 THR N . 17154 1 129 . 1 1 14 14 BB9 HB H 1 7.55 0.02 . 1 . . . . 13 BB9 HB . 17154 1 130 . 1 1 14 14 BB9 HC H 1 5.32 0.02 . 1 . . . . 13 BB9 HC . 17154 1 131 . 1 1 14 14 BB9 C C 13 67.0 0.05 . 1 . . . . 13 BB9 C . 17154 1 132 . 1 1 14 14 BB9 CA C 13 160.3 0.05 . 1 . . . . 13 BB9 CA . 17154 1 133 . 1 1 14 14 BB9 CB C 13 120.4 0.05 . 1 . . . . 13 BB9 CB . 17154 1 134 . 1 1 15 15 MH6 HB2 H 1 2.94 0.02 . 2 . . . . 14 MH6 HB1 . 17154 1 135 . 1 1 15 15 MH6 HB3 H 1 3.48 0.02 . 2 . . . . 14 MH6 HB2 . 17154 1 136 . 1 1 15 15 MH6 C C 13 171.1 0.05 . 1 . . . . 14 MH6 C . 17154 1 137 . 1 1 15 15 MH6 CA C 13 164.7 0.05 . 1 . . . . 14 MH6 CA . 17154 1 138 . 1 1 15 15 MH6 CB C 13 27.4 0.05 . 1 . . . . 14 MH6 CB . 17154 1 139 . 1 1 16 16 BB9 HB H 1 8.29 0.02 . 1 . . . . 15 BB9 HB . 17154 1 140 . 1 1 16 16 BB9 C C 13 162.4 0.05 . 1 . . . . 15 BB9 C . 17154 1 141 . 1 1 16 16 BB9 CA C 13 153.0 0.05 . 1 . . . . 15 BB9 CA . 17154 1 142 . 1 1 16 16 BB9 CB C 13 130.3 0.05 . 1 . . . . 15 BB9 CB . 17154 1 143 . 1 1 17 17 DHA H H 1 10.05 0.02 . 1 . . . . 16 DHA HN . 17154 1 144 . 1 1 17 17 DHA HB1 H 1 6.69 0.02 . 2 . . . . 16 DHA HB1 . 17154 1 145 . 1 1 17 17 DHA HB2 H 1 5.65 0.02 . 2 . . . . 16 DHA HB2 . 17154 1 146 . 1 1 17 17 DHA C C 13 169.0 0.05 . 1 . . . . 16 DHA C . 17154 1 147 . 1 1 17 17 DHA CA C 13 136.1 0.05 . 1 . . . . 16 DHA CA . 17154 1 148 . 1 1 17 17 DHA CB C 13 106.6 0.05 . 1 . . . . 16 DHA CB . 17154 1 149 . 1 1 17 17 DHA N N 15 123.0 0.05 . 1 . . . . 16 DHA N . 17154 1 150 . 1 1 18 18 NH2 HN1 H 1 7.43 0.02 . 2 . . . . 17 NH2 HN1 . 17154 1 151 . 1 1 18 18 NH2 HN2 H 1 6.43 0.02 . 2 . . . . 17 NH2 HN2 . 17154 1 stop_ save_