################################### # 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 34152 _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 '3D HNHA' . . . 34152 1 2 '2D 1H-15N HSQC' . . . 34152 1 3 '3D HNCACB' . . . 34152 1 4 '3D CBCA(CO)NH' . . . 34152 1 5 '2D 1H-15N HSQC' . . . 34152 1 6 '3D 1H-13C NOESY aliphatic' . . . 34152 1 7 '3D 1H-13C NOESY aliphatic' . . . 34152 1 8 '3D 1H-15N NOESY' . . . 34152 1 9 '3D 1H-13C NOESY aromatic' . . . 34152 1 10 '3D HNCO' . . . 34152 1 11 '3D HN(CA)CO' . . . 34152 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 SER HA H 1 4.493 . . . . . . . A 255 SER HA . 34152 1 2 . 1 . 1 1 1 SER HB2 H 1 3.885 . . . . . . . A 255 SER HB2 . 34152 1 3 . 1 . 1 1 1 SER HB3 H 1 3.939 . . . . . . . A 255 SER HB3 . 34152 1 4 . 1 . 1 1 1 SER CA C 13 59.623 . . . . . . . A 255 SER CA . 34152 1 5 . 1 . 1 1 1 SER CB C 13 64.261 . . . . . . . A 255 SER CB . 34152 1 6 . 1 . 1 2 2 SER H H 1 8.716 . . . . . . . A 256 SER H . 34152 1 7 . 1 . 1 2 2 SER HA H 1 4.566 . . . . . . . A 256 SER HA . 34152 1 8 . 1 . 1 2 2 SER HB2 H 1 3.959 . . . . . . . A 256 SER HB2 . 34152 1 9 . 1 . 1 2 2 SER CA C 13 59.984 . . . . . . . A 256 SER CA . 34152 1 10 . 1 . 1 2 2 SER CB C 13 64.243 . . . . . . . A 256 SER CB . 34152 1 11 . 1 . 1 2 2 SER N N 15 116.799 . . . . . . . A 256 SER N . 34152 1 12 . 1 . 1 3 3 ASP H H 1 8.363 . . . . . . . A 257 ASP H . 34152 1 13 . 1 . 1 3 3 ASP HA H 1 5.122 . . . . . . . A 257 ASP HA . 34152 1 14 . 1 . 1 3 3 ASP HB2 H 1 2.961 . . . . . . . A 257 ASP HB2 . 34152 1 15 . 1 . 1 3 3 ASP HB3 H 1 2.844 . . . . . . . A 257 ASP HB3 . 34152 1 16 . 1 . 1 3 3 ASP CA C 13 55.054 . . . . . . . A 257 ASP CA . 34152 1 17 . 1 . 1 3 3 ASP CB C 13 41.915 . . . . . . . A 257 ASP CB . 34152 1 18 . 1 . 1 3 3 ASP N N 15 118.764 . . . . . . . A 257 ASP N . 34152 1 19 . 1 . 1 4 4 MET H H 1 7.975 . . . . . . . A 258 MET H . 34152 1 20 . 1 . 1 4 4 MET HA H 1 5.211 . . . . . . . A 258 MET HA . 34152 1 21 . 1 . 1 4 4 MET HB2 H 1 2.048 . . . . . . . A 258 MET HB2 . 34152 1 22 . 1 . 1 4 4 MET HB3 H 1 1.895 . . . . . . . A 258 MET HB3 . 34152 1 23 . 1 . 1 4 4 MET HG2 H 1 2.549 . . . . . . . A 258 MET HG2 . 34152 1 24 . 1 . 1 4 4 MET HG3 H 1 2.343 . . . . . . . A 258 MET HG3 . 34152 1 25 . 1 . 1 4 4 MET HE1 H 1 1.871 . . . . . . . A 258 MET HE1 . 34152 1 26 . 1 . 1 4 4 MET HE2 H 1 1.871 . . . . . . . A 258 MET HE2 . 34152 1 27 . 1 . 1 4 4 MET HE3 H 1 1.871 . . . . . . . A 258 MET HE3 . 34152 1 28 . 1 . 1 4 4 MET CA C 13 54.371 . . . . . . . A 258 MET CA . 34152 1 29 . 1 . 1 4 4 MET CB C 13 37.196 . . . . . . . A 258 MET CB . 34152 1 30 . 1 . 1 4 4 MET CG C 13 32.545 . . . . . . . A 258 MET CG . 34152 1 31 . 1 . 1 4 4 MET CE C 13 17.897 . . . . . . . A 258 MET CE . 34152 1 32 . 1 . 1 4 4 MET N N 15 117.996 . . . . . . . A 258 MET N . 34152 1 33 . 1 . 1 5 5 PHE HD1 H 1 6.155 . . . . . . . A 259 PHE HD1 . 34152 1 34 . 1 . 1 5 5 PHE HD2 H 1 6.155 . . . . . . . A 259 PHE HD2 . 34152 1 35 . 1 . 1 5 5 PHE HZ H 1 6.692 . . . . . . . A 259 PHE HZ . 34152 1 36 . 1 . 1 5 5 PHE CD1 C 13 131.828 . . . . . . . A 259 PHE CD1 . 34152 1 37 . 1 . 1 5 5 PHE CD2 C 13 131.828 . . . . . . . A 259 PHE CD2 . 34152 1 38 . 1 . 1 5 5 PHE CZ C 13 128.798 . . . . . . . A 259 PHE CZ . 34152 1 39 . 1 . 1 7 7 VAL HA H 1 3.551 . . . . . . . A 261 VAL HA . 34152 1 40 . 1 . 1 7 7 VAL HB H 1 1.797 . . . . . . . A 261 VAL HB . 34152 1 41 . 1 . 1 7 7 VAL HG11 H 1 0.829 . . . . . . . A 261 VAL HG11 . 34152 1 42 . 1 . 1 7 7 VAL HG12 H 1 0.829 . . . . . . . A 261 VAL HG12 . 34152 1 43 . 1 . 1 7 7 VAL HG13 H 1 0.829 . . . . . . . A 261 VAL HG13 . 34152 1 44 . 1 . 1 7 7 VAL HG21 H 1 0.799 . . . . . . . A 261 VAL HG21 . 34152 1 45 . 1 . 1 7 7 VAL HG22 H 1 0.799 . . . . . . . A 261 VAL HG22 . 34152 1 46 . 1 . 1 7 7 VAL HG23 H 1 0.799 . . . . . . . A 261 VAL HG23 . 34152 1 47 . 1 . 1 7 7 VAL CA C 13 66.476 . . . . . . . A 261 VAL CA . 34152 1 48 . 1 . 1 7 7 VAL CB C 13 32.758 . . . . . . . A 261 VAL CB . 34152 1 49 . 1 . 1 7 7 VAL CG1 C 13 22.184 . . . . . . . A 261 VAL CG1 . 34152 1 50 . 1 . 1 7 7 VAL CG2 C 13 23.597 . . . . . . . A 261 VAL CG2 . 34152 1 51 . 1 . 1 8 8 ASP H H 1 7.960 . . . . . . . A 262 ASP H . 34152 1 52 . 1 . 1 8 8 ASP HA H 1 4.303 . . . . . . . A 262 ASP HA . 34152 1 53 . 1 . 1 8 8 ASP HB2 H 1 2.733 . . . . . . . A 262 ASP HB2 . 34152 1 54 . 1 . 1 8 8 ASP HB3 H 1 2.530 . . . . . . . A 262 ASP HB3 . 34152 1 55 . 1 . 1 8 8 ASP CA C 13 57.923 . . . . . . . A 262 ASP CA . 34152 1 56 . 1 . 1 8 8 ASP CB C 13 40.614 . . . . . . . A 262 ASP CB . 34152 1 57 . 1 . 1 8 8 ASP N N 15 119.974 . . . . . . . A 262 ASP N . 34152 1 58 . 1 . 1 9 9 GLU H H 1 7.867 . . . . . . . A 263 GLU H . 34152 1 59 . 1 . 1 9 9 GLU HA H 1 3.813 . . . . . . . A 263 GLU HA . 34152 1 60 . 1 . 1 9 9 GLU HB2 H 1 1.872 . . . . . . . A 263 GLU HB2 . 34152 1 61 . 1 . 1 9 9 GLU HB3 H 1 1.969 . . . . . . . A 263 GLU HB3 . 34152 1 62 . 1 . 1 9 9 GLU HG2 H 1 2.265 . . . . . . . A 263 GLU HG2 . 34152 1 63 . 1 . 1 9 9 GLU HG3 H 1 2.171 . . . . . . . A 263 GLU HG3 . 34152 1 64 . 1 . 1 9 9 GLU CA C 13 59.286 . . . . . . . A 263 GLU CA . 34152 1 65 . 1 . 1 9 9 GLU CB C 13 30.363 . . . . . . . A 263 GLU CB . 34152 1 66 . 1 . 1 9 9 GLU CG C 13 36.730 . . . . . . . A 263 GLU CG . 34152 1 67 . 1 . 1 9 9 GLU N N 15 121.495 . . . . . . . A 263 GLU N . 34152 1 68 . 1 . 1 10 10 LEU H H 1 7.712 . . . . . . . A 264 LEU H . 34152 1 69 . 1 . 1 10 10 LEU HA H 1 4.218 . . . . . . . A 264 LEU HA . 34152 1 70 . 1 . 1 10 10 LEU HB2 H 1 1.856 . . . . . . . A 264 LEU HB2 . 34152 1 71 . 1 . 1 10 10 LEU HB3 H 1 1.685 . . . . . . . A 264 LEU HB3 . 34152 1 72 . 1 . 1 10 10 LEU HG H 1 1.536 . . . . . . . A 264 LEU HG . 34152 1 73 . 1 . 1 10 10 LEU HD11 H 1 0.806 . . . . . . . A 264 LEU HD11 . 34152 1 74 . 1 . 1 10 10 LEU HD12 H 1 0.806 . . . . . . . A 264 LEU HD12 . 34152 1 75 . 1 . 1 10 10 LEU HD13 H 1 0.806 . . . . . . . A 264 LEU HD13 . 34152 1 76 . 1 . 1 10 10 LEU CA C 13 58.514 . . . . . . . A 264 LEU CA . 34152 1 77 . 1 . 1 10 10 LEU CB C 13 41.735 . . . . . . . A 264 LEU CB . 34152 1 78 . 1 . 1 10 10 LEU CG C 13 28.384 . . . . . . . A 264 LEU CG . 34152 1 79 . 1 . 1 10 10 LEU CD1 C 13 24.749 . . . . . . . A 264 LEU CD1 . 34152 1 80 . 1 . 1 10 10 LEU N N 15 120.055 . . . . . . . A 264 LEU N . 34152 1 81 . 1 . 1 11 11 LEU H H 1 8.354 . . . . . . . A 265 LEU H . 34152 1 82 . 1 . 1 11 11 LEU HA H 1 3.906 . . . . . . . A 265 LEU HA . 34152 1 83 . 1 . 1 11 11 LEU HB2 H 1 1.860 . . . . . . . A 265 LEU HB2 . 34152 1 84 . 1 . 1 11 11 LEU HB3 H 1 1.470 . . . . . . . A 265 LEU HB3 . 34152 1 85 . 1 . 1 11 11 LEU HG H 1 1.791 . . . . . . . A 265 LEU HG . 34152 1 86 . 1 . 1 11 11 LEU HD11 H 1 0.840 . . . . . . . A 265 LEU HD11 . 34152 1 87 . 1 . 1 11 11 LEU HD12 H 1 0.840 . . . . . . . A 265 LEU HD12 . 34152 1 88 . 1 . 1 11 11 LEU HD13 H 1 0.840 . . . . . . . A 265 LEU HD13 . 34152 1 89 . 1 . 1 11 11 LEU CA C 13 58.616 . . . . . . . A 265 LEU CA . 34152 1 90 . 1 . 1 11 11 LEU CB C 13 41.780 . . . . . . . A 265 LEU CB . 34152 1 91 . 1 . 1 11 11 LEU CG C 13 27.552 . . . . . . . A 265 LEU CG . 34152 1 92 . 1 . 1 11 11 LEU CD1 C 13 23.776 . . . . . . . A 265 LEU CD1 . 34152 1 93 . 1 . 1 11 11 LEU CD2 C 13 25.997 . . . . . . . A 265 LEU CD2 . 34152 1 94 . 1 . 1 11 11 LEU N N 15 117.255 . . . . . . . A 265 LEU N . 34152 1 95 . 1 . 1 12 12 ARG H H 1 7.802 . . . . . . . A 266 ARG H . 34152 1 96 . 1 . 1 12 12 ARG HA H 1 4.040 . . . . . . . A 266 ARG HA . 34152 1 97 . 1 . 1 12 12 ARG HB2 H 1 1.947 . . . . . . . A 266 ARG HB2 . 34152 1 98 . 1 . 1 12 12 ARG HB3 H 1 1.926 . . . . . . . A 266 ARG HB3 . 34152 1 99 . 1 . 1 12 12 ARG HG2 H 1 1.550 . . . . . . . A 266 ARG HG2 . 34152 1 100 . 1 . 1 12 12 ARG HG3 H 1 1.830 . . . . . . . A 266 ARG HG3 . 34152 1 101 . 1 . 1 12 12 ARG HD2 H 1 3.192 . . . . . . . A 266 ARG HD2 . 34152 1 102 . 1 . 1 12 12 ARG HD3 H 1 3.201 . . . . . . . A 266 ARG HD3 . 34152 1 103 . 1 . 1 12 12 ARG CA C 13 60.060 . . . . . . . A 266 ARG CA . 34152 1 104 . 1 . 1 12 12 ARG CB C 13 30.386 . . . . . . . A 266 ARG CB . 34152 1 105 . 1 . 1 12 12 ARG CG C 13 28.302 . . . . . . . A 266 ARG CG . 34152 1 106 . 1 . 1 12 12 ARG CD C 13 44.120 . . . . . . . A 266 ARG CD . 34152 1 107 . 1 . 1 12 12 ARG N N 15 119.274 . . . . . . . A 266 ARG N . 34152 1 108 . 1 . 1 13 13 ASP H H 1 7.986 . . . . . . . A 267 ASP H . 34152 1 109 . 1 . 1 13 13 ASP HA H 1 4.452 . . . . . . . A 267 ASP HA . 34152 1 110 . 1 . 1 13 13 ASP HB2 H 1 2.969 . . . . . . . A 267 ASP HB2 . 34152 1 111 . 1 . 1 13 13 ASP HB3 H 1 2.624 . . . . . . . A 267 ASP HB3 . 34152 1 112 . 1 . 1 13 13 ASP CA C 13 57.072 . . . . . . . A 267 ASP CA . 34152 1 113 . 1 . 1 13 13 ASP CB C 13 40.697 . . . . . . . A 267 ASP CB . 34152 1 114 . 1 . 1 13 13 ASP N N 15 121.015 . . . . . . . A 267 ASP N . 34152 1 115 . 1 . 1 14 14 LEU H H 1 7.915 . . . . . . . A 268 LEU H . 34152 1 116 . 1 . 1 14 14 LEU HA H 1 4.067 . . . . . . . A 268 LEU HA . 34152 1 117 . 1 . 1 14 14 LEU HB2 H 1 1.383 . . . . . . . A 268 LEU HB2 . 34152 1 118 . 1 . 1 14 14 LEU HB3 H 1 1.832 . . . . . . . A 268 LEU HB3 . 34152 1 119 . 1 . 1 14 14 LEU HG H 1 1.967 . . . . . . . A 268 LEU HG . 34152 1 120 . 1 . 1 14 14 LEU HD11 H 1 0.705 . . . . . . . A 268 LEU HD11 . 34152 1 121 . 1 . 1 14 14 LEU HD12 H 1 0.705 . . . . . . . A 268 LEU HD12 . 34152 1 122 . 1 . 1 14 14 LEU HD13 H 1 0.705 . . . . . . . A 268 LEU HD13 . 34152 1 123 . 1 . 1 14 14 LEU HD21 H 1 0.731 . . . . . . . A 268 LEU HD21 . 34152 1 124 . 1 . 1 14 14 LEU HD22 H 1 0.731 . . . . . . . A 268 LEU HD22 . 34152 1 125 . 1 . 1 14 14 LEU HD23 H 1 0.731 . . . . . . . A 268 LEU HD23 . 34152 1 126 . 1 . 1 14 14 LEU CA C 13 56.476 . . . . . . . A 268 LEU CA . 34152 1 127 . 1 . 1 14 14 LEU CB C 13 41.837 . . . . . . . A 268 LEU CB . 34152 1 128 . 1 . 1 14 14 LEU CG C 13 26.556 . . . . . . . A 268 LEU CG . 34152 1 129 . 1 . 1 14 14 LEU CD1 C 13 23.037 . . . . . . . A 268 LEU CD1 . 34152 1 130 . 1 . 1 14 14 LEU CD2 C 13 26.530 . . . . . . . A 268 LEU CD2 . 34152 1 131 . 1 . 1 14 14 LEU N N 15 117.903 . . . . . . . A 268 LEU N . 34152 1 132 . 1 . 1 15 15 ASN H H 1 8.090 . . . . . . . A 269 ASN H . 34152 1 133 . 1 . 1 15 15 ASN HA H 1 4.735 . . . . . . . A 269 ASN HA . 34152 1 134 . 1 . 1 15 15 ASN HB2 H 1 2.898 . . . . . . . A 269 ASN HB2 . 34152 1 135 . 1 . 1 15 15 ASN HB3 H 1 2.850 . . . . . . . A 269 ASN HB3 . 34152 1 136 . 1 . 1 15 15 ASN HD21 H 1 7.588 . . . . . . . A 269 ASN HD21 . 34152 1 137 . 1 . 1 15 15 ASN HD22 H 1 6.824 . . . . . . . A 269 ASN HD22 . 34152 1 138 . 1 . 1 15 15 ASN CA C 13 53.885 . . . . . . . A 269 ASN CA . 34152 1 139 . 1 . 1 15 15 ASN CB C 13 39.467 . . . . . . . A 269 ASN CB . 34152 1 140 . 1 . 1 15 15 ASN N N 15 117.582 . . . . . . . A 269 ASN N . 34152 1 141 . 1 . 1 15 15 ASN ND2 N 15 112.442 . . . . . . . A 269 ASN ND2 . 34152 1 142 . 1 . 1 16 16 GLY H H 1 8.077 . . . . . . . A 270 GLY H . 34152 1 143 . 1 . 1 16 16 GLY HA2 H 1 3.996 . . . . . . . A 270 GLY HA2 . 34152 1 144 . 1 . 1 16 16 GLY CA C 13 46.014 . . . . . . . A 270 GLY CA . 34152 1 145 . 1 . 1 16 16 GLY N N 15 109.146 . . . . . . . A 270 GLY N . 34152 1 146 . 1 . 1 17 17 ASP H H 1 8.274 . . . . . . . A 271 ASP H . 34152 1 147 . 1 . 1 17 17 ASP HA H 1 4.685 . . . . . . . A 271 ASP HA . 34152 1 148 . 1 . 1 17 17 ASP HB2 H 1 2.533 . . . . . . . A 271 ASP HB2 . 34152 1 149 . 1 . 1 17 17 ASP HB3 H 1 2.735 . . . . . . . A 271 ASP HB3 . 34152 1 150 . 1 . 1 17 17 ASP CA C 13 54.706 . . . . . . . A 271 ASP CA . 34152 1 151 . 1 . 1 17 17 ASP CB C 13 41.660 . . . . . . . A 271 ASP CB . 34152 1 152 . 1 . 1 17 17 ASP N N 15 120.636 . . . . . . . A 271 ASP N . 34152 1 153 . 1 . 1 18 18 ASP H H 1 7.993 . . . . . . . A 272 ASP H . 34152 1 154 . 1 . 1 18 18 ASP HA H 1 4.384 . . . . . . . A 272 ASP HA . 34152 1 155 . 1 . 1 18 18 ASP HB2 H 1 2.595 . . . . . . . A 272 ASP HB2 . 34152 1 156 . 1 . 1 18 18 ASP HB3 H 1 2.682 . . . . . . . A 272 ASP HB3 . 34152 1 157 . 1 . 1 18 18 ASP CA C 13 56.169 . . . . . . . A 272 ASP CA . 34152 1 158 . 1 . 1 18 18 ASP CB C 13 42.364 . . . . . . . A 272 ASP CB . 34152 1 159 . 1 . 1 18 18 ASP N N 15 125.624 . . . . . . . A 272 ASP N . 34152 1 stop_ save_