################################### # 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 31303 _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' . . . 31303 1 2 '2D 1H-13C HMQC' . . . 31303 1 3 '2D 1H-15N HSQC' . . . 31303 1 4 '3D HNHA' . . . 31303 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 ILE H H 1 8.512 . . 1 . . . . A 1 ILE H . 31303 1 2 . 1 . 1 2 2 ILE HA H 1 4.227 . . 1 . . . . A 1 ILE HA . 31303 1 3 . 1 . 1 2 2 ILE HB H 1 1.657 . . 1 . . . . A 1 ILE HB . 31303 1 4 . 1 . 1 2 2 ILE HG12 H 1 0.816 . . . . . . . A 1 ILE HG12 . 31303 1 5 . 1 . 1 2 2 ILE HG13 H 1 1.081 . . . . . . . A 1 ILE HG13 . 31303 1 6 . 1 . 1 2 2 ILE HG21 H 1 0.552 . . 1 . . . . A 1 ILE HG21 . 31303 1 7 . 1 . 1 2 2 ILE HG22 H 1 0.552 . . 1 . . . . A 1 ILE HG22 . 31303 1 8 . 1 . 1 2 2 ILE HG23 H 1 0.552 . . 1 . . . . A 1 ILE HG23 . 31303 1 9 . 1 . 1 2 2 ILE HD11 H 1 0.496 . . 1 . . . . A 1 ILE HD11 . 31303 1 10 . 1 . 1 2 2 ILE HD12 H 1 0.496 . . 1 . . . . A 1 ILE HD12 . 31303 1 11 . 1 . 1 2 2 ILE HD13 H 1 0.496 . . 1 . . . . A 1 ILE HD13 . 31303 1 12 . 1 . 1 2 2 ILE CA C 13 61.934 . . 1 . . . . A 1 ILE CA . 31303 1 13 . 1 . 1 2 2 ILE CB C 13 38.213 . . 1 . . . . A 1 ILE CB . 31303 1 14 . 1 . 1 2 2 ILE CG1 C 13 25.994 . . 1 . . . . A 1 ILE CG1 . 31303 1 15 . 1 . 1 2 2 ILE CG2 C 13 15.424 . . 1 . . . . A 1 ILE CG2 . 31303 1 16 . 1 . 1 2 2 ILE CD1 C 13 11.142 . . 1 . . . . A 1 ILE CD1 . 31303 1 17 . 1 . 1 2 2 ILE N N 15 137.429 . . 1 . . . . A 1 ILE N . 31303 1 18 . 1 . 1 3 3 HIS H H 1 8.862 . . 1 . . . . A 2 HIS H . 31303 1 19 . 1 . 1 3 3 HIS HA H 1 4.737 . . 1 . . . . A 2 HIS HA . 31303 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.047 . . . . . . . A 2 HIS HB2 . 31303 1 21 . 1 . 1 3 3 HIS HB3 H 1 3.115 . . . . . . . A 2 HIS HB3 . 31303 1 22 . 1 . 1 3 3 HIS HD2 H 1 6.962 . . 1 . . . . A 2 HIS HD2 . 31303 1 23 . 1 . 1 3 3 HIS CA C 13 56.323 . . 1 . . . . A 2 HIS CA . 31303 1 24 . 1 . 1 3 3 HIS CB C 13 27.294 . . 1 . . . . A 2 HIS CB . 31303 1 25 . 1 . 1 3 3 HIS N N 15 136.549 . . 1 . . . . A 2 HIS N . 31303 1 26 . 1 . 1 4 4 ALA H H 1 8.000 . . 1 . . . . A 3 ALA H . 31303 1 27 . 1 . 1 4 4 ALA HA H 1 4.364 . . 1 . . . . A 3 ALA HA . 31303 1 28 . 1 . 1 4 4 ALA HB1 H 1 1.263 . . 1 . . . . A 3 ALA HB1 . 31303 1 29 . 1 . 1 4 4 ALA HB2 H 1 1.263 . . 1 . . . . A 3 ALA HB2 . 31303 1 30 . 1 . 1 4 4 ALA HB3 H 1 1.263 . . 1 . . . . A 3 ALA HB3 . 31303 1 31 . 1 . 1 4 4 ALA CA C 13 53.997 . . 1 . . . . A 3 ALA CA . 31303 1 32 . 1 . 1 4 4 ALA CB C 13 17.791 . . 1 . . . . A 3 ALA CB . 31303 1 33 . 1 . 1 4 4 ALA N N 15 130.312 . . 1 . . . . A 3 ALA N . 31303 1 34 . 1 . 1 5 5 HIS H H 1 8.565 . . 1 . . . . A 4 HIS H . 31303 1 35 . 1 . 1 5 5 HIS HA H 1 4.731 . . 1 . . . . A 4 HIS HA . 31303 1 36 . 1 . 1 5 5 HIS HB2 H 1 3.053 . . . . . . . A 4 HIS HB2 . 31303 1 37 . 1 . 1 5 5 HIS HB3 H 1 3.104 . . . . . . . A 4 HIS HB3 . 31303 1 38 . 1 . 1 5 5 HIS HD2 H 1 6.997 . . 1 . . . . A 4 HIS HD2 . 31303 1 39 . 1 . 1 5 5 HIS CA C 13 56.290 . . 1 . . . . A 4 HIS CA . 31303 1 40 . 1 . 1 5 5 HIS CB C 13 27.364 . . 1 . . . . A 4 HIS CB . 31303 1 41 . 1 . 1 6 6 LEU H H 1 8.083 . . 1 . . . . A 5 LEU H . 31303 1 42 . 1 . 1 6 6 LEU HA H 1 4.356 . . 1 . . . . A 5 LEU HA . 31303 1 43 . 1 . 1 6 6 LEU HB2 H 1 1.319 . . . . . . . A 5 LEU HB2 . 31303 1 44 . 1 . 1 6 6 LEU HB3 H 1 1.604 . . . . . . . A 5 LEU HB3 . 31303 1 45 . 1 . 1 6 6 LEU HG H 1 1.147 . . 1 . . . . A 5 LEU HG . 31303 1 46 . 1 . 1 6 6 LEU HD11 H 1 0.534 . . . . . . . A 5 LEU HD11 . 31303 1 47 . 1 . 1 6 6 LEU HD12 H 1 0.534 . . . . . . . A 5 LEU HD12 . 31303 1 48 . 1 . 1 6 6 LEU HD13 H 1 0.534 . . . . . . . A 5 LEU HD13 . 31303 1 49 . 1 . 1 6 6 LEU HD21 H 1 0.558 . . . . . . . A 5 LEU HD21 . 31303 1 50 . 1 . 1 6 6 LEU HD22 H 1 0.558 . . . . . . . A 5 LEU HD22 . 31303 1 51 . 1 . 1 6 6 LEU HD23 H 1 0.558 . . . . . . . A 5 LEU HD23 . 31303 1 52 . 1 . 1 6 6 LEU CA C 13 56.723 . . 1 . . . . A 5 LEU CA . 31303 1 53 . 1 . 1 6 6 LEU CB C 13 40.647 . . 1 . . . . A 5 LEU CB . 31303 1 54 . 1 . 1 6 6 LEU CG C 13 25.899 . . 1 . . . . A 5 LEU CG . 31303 1 55 . 1 . 1 6 6 LEU CD1 C 13 21.387 . . . . . . . A 5 LEU CD1 . 31303 1 56 . 1 . 1 6 6 LEU CD2 C 13 23.270 . . . . . . . A 5 LEU CD2 . 31303 1 57 . 1 . 1 6 6 LEU N N 15 128.221 . . 1 . . . . A 5 LEU N . 31303 1 58 . 1 . 1 7 7 GLN H H 1 8.603 . . 1 . . . . A 6 GLN H . 31303 1 59 . 1 . 1 7 7 GLN HA H 1 4.516 . . 1 . . . . A 6 GLN HA . 31303 1 60 . 1 . 1 7 7 GLN HB2 H 1 2.073 . . . . . . . A 6 GLN HB2 . 31303 1 61 . 1 . 1 7 7 GLN HB3 H 1 2.006 . . . . . . . A 6 GLN HB3 . 31303 1 62 . 1 . 1 7 7 GLN HG3 H 1 2.478 . . . . . . . A 6 GLN HG3 . 31303 1 63 . 1 . 1 7 7 GLN CA C 13 56.329 . . 1 . . . . A 6 GLN CA . 31303 1 64 . 1 . 1 7 7 GLN CB C 13 26.809 . . 1 . . . . A 6 GLN CB . 31303 1 65 . 1 . 1 7 7 GLN CG C 13 30.199 . . 1 . . . . A 6 GLN CG . 31303 1 66 . 1 . 1 7 7 GLN N N 15 130.954 . . 1 . . . . A 6 GLN N . 31303 1 67 . 1 . 1 8 8 ALA H H 1 8.278 . . 1 . . . . A 7 ALA H . 31303 1 68 . 1 . 1 8 8 ALA HA H 1 4.452 . . 1 . . . . A 7 ALA HA . 31303 1 69 . 1 . 1 8 8 ALA HB1 H 1 1.328 . . 1 . . . . A 7 ALA HB1 . 31303 1 70 . 1 . 1 8 8 ALA HB2 H 1 1.328 . . 1 . . . . A 7 ALA HB2 . 31303 1 71 . 1 . 1 8 8 ALA HB3 H 1 1.328 . . 1 . . . . A 7 ALA HB3 . 31303 1 72 . 1 . 1 8 8 ALA CA C 13 54.229 . . 1 . . . . A 7 ALA CA . 31303 1 73 . 1 . 1 8 8 ALA CB C 13 17.914 . . 1 . . . . A 7 ALA CB . 31303 1 74 . 1 . 1 8 8 ALA N N 15 132.861 . . 1 . . . . A 7 ALA N . 31303 1 75 . 1 . 1 9 9 LYS H H 1 8.439 . . 1 . . . . A 8 LYS H . 31303 1 76 . 1 . 1 9 9 LYS HA H 1 4.386 . . 1 . . . . A 8 LYS HA . 31303 1 77 . 1 . 1 9 9 LYS HB3 H 1 1.635 . . . . . . . A 8 LYS HB3 . 31303 1 78 . 1 . 1 9 9 LYS HG3 H 1 1.084 . . . . . . . A 8 LYS HG3 . 31303 1 79 . 1 . 1 9 9 LYS HD3 H 1 1.341 . . . . . . . A 8 LYS HD3 . 31303 1 80 . 1 . 1 9 9 LYS HE3 H 1 2.706 . . . . . . . A 8 LYS HE3 . 31303 1 81 . 1 . 1 9 9 LYS HZ1 H 1 5.514 . . 1 . . . . A 8 LYS HZ1 . 31303 1 82 . 1 . 1 9 9 LYS HZ2 H 1 5.514 . . 1 . . . . A 8 LYS HZ2 . 31303 1 83 . 1 . 1 9 9 LYS HZ3 H 1 5.514 . . 1 . . . . A 8 LYS HZ3 . 31303 1 84 . 1 . 1 9 9 LYS CA C 13 56.668 . . 1 . . . . A 8 LYS CA . 31303 1 85 . 1 . 1 9 9 LYS CB C 13 31.709 . . 1 . . . . A 8 LYS CB . 31303 1 86 . 1 . 1 9 9 LYS CG C 13 23.634 . . 1 . . . . A 8 LYS CG . 31303 1 87 . 1 . 1 9 9 LYS CD C 13 27.520 . . 1 . . . . A 8 LYS CD . 31303 1 88 . 1 . 1 9 9 LYS CE C 13 42.348 . . 1 . . . . A 8 LYS CE . 31303 1 89 . 1 . 1 9 9 LYS N N 15 131.119 . . 1 . . . . A 8 LYS N . 31303 1 90 . 1 . 1 10 10 LEU H H 1 8.509 . . 1 . . . . A 9 LEU H . 31303 1 91 . 1 . 1 10 10 LEU HA H 1 4.386 . . 1 . . . . A 9 LEU HA . 31303 1 92 . 1 . 1 10 10 LEU HB2 H 1 1.588 . . . . . . . A 9 LEU HB2 . 31303 1 93 . 1 . 1 10 10 LEU HB3 H 1 1.313 . . . . . . . A 9 LEU HB3 . 31303 1 94 . 1 . 1 10 10 LEU HG H 1 1.138 . . 1 . . . . A 9 LEU HG . 31303 1 95 . 1 . 1 10 10 LEU HD11 H 1 0.525 . . . . . . . A 9 LEU HD11 . 31303 1 96 . 1 . 1 10 10 LEU HD12 H 1 0.525 . . . . . . . A 9 LEU HD12 . 31303 1 97 . 1 . 1 10 10 LEU HD13 H 1 0.525 . . . . . . . A 9 LEU HD13 . 31303 1 98 . 1 . 1 10 10 LEU HD21 H 1 0.556 . . . . . . . A 9 LEU HD21 . 31303 1 99 . 1 . 1 10 10 LEU HD22 H 1 0.556 . . . . . . . A 9 LEU HD22 . 31303 1 100 . 1 . 1 10 10 LEU HD23 H 1 0.556 . . . . . . . A 9 LEU HD23 . 31303 1 101 . 1 . 1 10 10 LEU CA C 13 57.190 . . 1 . . . . A 9 LEU CA . 31303 1 102 . 1 . 1 10 10 LEU CB C 13 40.692 . . 1 . . . . A 9 LEU CB . 31303 1 103 . 1 . 1 10 10 LEU CG C 13 25.900 . . 1 . . . . A 9 LEU CG . 31303 1 104 . 1 . 1 10 10 LEU CD1 C 13 21.379 . . . . . . . A 9 LEU CD1 . 31303 1 105 . 1 . 1 10 10 LEU CD2 C 13 23.308 . . . . . . . A 9 LEU CD2 . 31303 1 106 . 1 . 1 10 10 LEU N N 15 133.822 . . 1 . . . . A 9 LEU N . 31303 1 107 . 1 . 1 11 11 HIS H H 1 8.282 . . 1 . . . . A 10 HIS H . 31303 1 108 . 1 . 1 11 11 HIS HA H 1 4.734 . . 1 . . . . A 10 HIS HA . 31303 1 109 . 1 . 1 11 11 HIS HB3 H 1 3.100 . . . . . . . A 10 HIS HB3 . 31303 1 110 . 1 . 1 11 11 HIS HD2 H 1 7.003 . . 1 . . . . A 10 HIS HD2 . 31303 1 111 . 1 . 1 11 11 HIS CA C 13 56.257 . . 1 . . . . A 10 HIS CA . 31303 1 112 . 1 . 1 11 11 HIS CB C 13 27.302 . . 1 . . . . A 10 HIS CB . 31303 1 113 . 1 . 1 12 12 VAL H H 1 8.566 . . 1 . . . . A 11 VAL H . 31303 1 114 . 1 . 1 12 12 VAL HA H 1 4.282 . . 1 . . . . A 11 VAL HA . 31303 1 115 . 1 . 1 12 12 VAL HB H 1 1.989 . . 1 . . . . A 11 VAL HB . 31303 1 116 . 1 . 1 12 12 VAL HG11 H 1 0.570 . . . . . . . A 11 VAL HG11 . 31303 1 117 . 1 . 1 12 12 VAL HG12 H 1 0.570 . . . . . . . A 11 VAL HG12 . 31303 1 118 . 1 . 1 12 12 VAL HG13 H 1 0.570 . . . . . . . A 11 VAL HG13 . 31303 1 119 . 1 . 1 12 12 VAL HG21 H 1 0.603 . . . . . . . A 11 VAL HG21 . 31303 1 120 . 1 . 1 12 12 VAL HG22 H 1 0.603 . . . . . . . A 11 VAL HG22 . 31303 1 121 . 1 . 1 12 12 VAL HG23 H 1 0.603 . . . . . . . A 11 VAL HG23 . 31303 1 122 . 1 . 1 12 12 VAL CA C 13 63.924 . . 1 . . . . A 11 VAL CA . 31303 1 123 . 1 . 1 12 12 VAL CB C 13 33.745 . . 1 . . . . A 11 VAL CB . 31303 1 124 . 1 . 1 12 12 VAL CG1 C 13 18.344 . . . . . . . A 11 VAL CG1 . 31303 1 125 . 1 . 1 12 12 VAL CG2 C 13 19.665 . . . . . . . A 11 VAL CG2 . 31303 1 126 . 1 . 1 12 12 VAL N N 15 133.103 . . 1 . . . . A 11 VAL N . 31303 1 127 . 1 . 1 13 13 GLN H H 1 8.203 . . 1 . . . . A 12 GLN H . 31303 1 128 . 1 . 1 13 13 GLN HA H 1 4.413 . . 1 . . . . A 12 GLN HA . 31303 1 129 . 1 . 1 13 13 GLN HB3 H 1 2.073 . . . . . . . A 12 GLN HB3 . 31303 1 130 . 1 . 1 13 13 GLN HG2 H 1 2.433 . . . . . . . A 12 GLN HG2 . 31303 1 131 . 1 . 1 13 13 GLN HG3 H 1 2.511 . . . . . . . A 12 GLN HG3 . 31303 1 132 . 1 . 1 13 13 GLN HE21 H 1 8.261 . . . . . . . A 12 GLN HE21 . 31303 1 133 . 1 . 1 13 13 GLN HE22 H 1 7.771 . . . . . . . A 12 GLN HE22 . 31303 1 134 . 1 . 1 13 13 GLN CA C 13 56.514 . . 1 . . . . A 12 GLN CA . 31303 1 135 . 1 . 1 13 13 GLN CB C 13 26.460 . . 1 . . . . A 12 GLN CB . 31303 1 136 . 1 . 1 13 13 GLN CG C 13 30.225 . . 1 . . . . A 12 GLN CG . 31303 1 137 . 1 . 1 13 13 GLN N N 15 126.613 . . 1 . . . . A 12 GLN N . 31303 1 138 . 1 . 1 13 13 GLN NE2 N 15 130.658 . . 1 . . . . A 12 GLN NE2 . 31303 1 139 . 1 . 1 14 14 ILE H H 1 8.753 . . 1 . . . . A 13 ILE H . 31303 1 140 . 1 . 1 14 14 ILE HA H 1 4.456 . . 1 . . . . A 13 ILE HA . 31303 1 141 . 1 . 1 14 14 ILE HB H 1 1.732 . . 1 . . . . A 13 ILE HB . 31303 1 142 . 1 . 1 14 14 ILE HG12 H 1 0.856 . . . . . . . A 13 ILE HG12 . 31303 1 143 . 1 . 1 14 14 ILE HG13 H 1 1.139 . . . . . . . A 13 ILE HG13 . 31303 1 144 . 1 . 1 14 14 ILE HG21 H 1 0.639 . . 1 . . . . A 13 ILE HG21 . 31303 1 145 . 1 . 1 14 14 ILE HG22 H 1 0.639 . . 1 . . . . A 13 ILE HG22 . 31303 1 146 . 1 . 1 14 14 ILE HG23 H 1 0.639 . . 1 . . . . A 13 ILE HG23 . 31303 1 147 . 1 . 1 14 14 ILE HD11 H 1 0.522 . . 1 . . . . A 13 ILE HD11 . 31303 1 148 . 1 . 1 14 14 ILE HD12 H 1 0.522 . . 1 . . . . A 13 ILE HD12 . 31303 1 149 . 1 . 1 14 14 ILE HD13 H 1 0.522 . . 1 . . . . A 13 ILE HD13 . 31303 1 150 . 1 . 1 14 14 ILE CA C 13 60.595 . . 1 . . . . A 13 ILE CA . 31303 1 151 . 1 . 1 14 14 ILE CB C 13 38.985 . . 1 . . . . A 13 ILE CB . 31303 1 152 . 1 . 1 14 14 ILE CG1 C 13 25.796 . . 1 . . . . A 13 ILE CG1 . 31303 1 153 . 1 . 1 14 14 ILE CG2 C 13 15.462 . . 1 . . . . A 13 ILE CG2 . 31303 1 154 . 1 . 1 14 14 ILE CD1 C 13 11.145 . . 1 . . . . A 13 ILE CD1 . 31303 1 155 . 1 . 1 14 14 ILE N N 15 134.535 . . 1 . . . . A 13 ILE N . 31303 1 stop_ save_