################################### # 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 25273 _Assigned_chem_shift_list.ID 1 _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' . . . 25273 1 2 '2D 1H-13C HSQC' . . . 25273 1 3 '2D 1H-1H TOCSY' . . . 25273 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 2 2 ASN H H 1 8.365 0.003 . . . . . A 299 ASN H . 25273 1 2 . 1 1 2 2 ASN HA H 1 4.732 0.002 . . . . . A 299 ASN HA . 25273 1 3 . 1 1 2 2 ASN HB2 H 1 2.872 0.007 . . . . . A 299 ASN HB2 . 25273 1 4 . 1 1 2 2 ASN HD21 H 1 7.461 0.002 . . . . . A 299 ASN HD21 . 25273 1 5 . 1 1 2 2 ASN HD22 H 1 6.669 0.003 . . . . . A 299 ASN HD22 . 25273 1 6 . 1 1 3 3 ARG H H 1 8.103 0.003 . . . . . A 300 ARG H . 25273 1 7 . 1 1 3 3 ARG HA H 1 4.337 0.005 . . . . . A 300 ARG HA . 25273 1 8 . 1 1 3 3 ARG HB2 H 1 1.943 0.003 . . . . . A 300 ARG HB2 . 25273 1 9 . 1 1 3 3 ARG HB3 H 1 1.822 0.001 . . . . . A 300 ARG HB3 . 25273 1 10 . 1 1 3 3 ARG HG2 H 1 1.682 0.002 . . . . . A 300 ARG HG2 . 25273 1 11 . 1 1 3 3 ARG HG3 H 1 1.682 0.002 . . . . . A 300 ARG HG3 . 25273 1 12 . 1 1 3 3 ARG HD2 H 1 3.212 0.002 . . . . . A 300 ARG HD2 . 25273 1 13 . 1 1 3 3 ARG HD3 H 1 3.212 0.002 . . . . . A 300 ARG HD3 . 25273 1 14 . 1 1 4 4 ARG H H 1 7.843 0.002 . . . . . A 301 ARG H . 25273 1 15 . 1 1 4 4 ARG HA H 1 4.264 0.007 . . . . . A 301 ARG HA . 25273 1 16 . 1 1 4 4 ARG HB2 H 1 1.995 0.002 . . . . . A 301 ARG HB2 . 25273 1 17 . 1 1 4 4 ARG HB3 H 1 1.890 0.002 . . . . . A 301 ARG HB3 . 25273 1 18 . 1 1 4 4 ARG HG2 H 1 1.797 0.002 . . . . . A 301 ARG HG2 . 25273 1 19 . 1 1 4 4 ARG HG3 H 1 1.715 0.006 . . . . . A 301 ARG HG3 . 25273 1 20 . 1 1 4 4 ARG HD2 H 1 3.197 0.000 . . . . . A 301 ARG HD2 . 25273 1 21 . 1 1 4 4 ARG HD3 H 1 3.197 0.000 . . . . . A 301 ARG HD3 . 25273 1 22 . 1 1 5 5 LYS H H 1 7.919 0.003 . . . . . A 302 LYS H . 25273 1 23 . 1 1 5 5 LYS HA H 1 4.086 0.004 . . . . . A 302 LYS HA . 25273 1 24 . 1 1 5 5 LYS HB2 H 1 2.042 0.002 . . . . . A 302 LYS HB2 . 25273 1 25 . 1 1 5 5 LYS HD2 H 1 1.476 0.003 . . . . . A 302 LYS HD2 . 25273 1 26 . 1 1 5 5 LYS HD3 H 1 1.476 0.003 . . . . . A 302 LYS HD3 . 25273 1 27 . 1 1 5 5 LYS HE2 H 1 2.998 0.047 . . . . . A 302 LYS HE2 . 25273 1 28 . 1 1 5 5 LYS HE3 H 1 2.998 0.047 . . . . . A 302 LYS HE3 . 25273 1 29 . 1 1 6 6 SEP H H 1 8.456 0.002 . . . . . A 303 SEP H . 25273 1 30 . 1 1 6 6 SEP HA H 1 4.519 0.003 . . . . . A 303 SEP HA . 25273 1 31 . 1 1 6 6 SEP HB2 H 1 4.299 0.003 . . . . . A 303 SEP HB2 . 25273 1 32 . 1 1 6 6 SEP HB3 H 1 4.217 0.002 . . . . . A 303 SEP HB3 . 25273 1 33 . 1 1 8 8 LYS H H 1 7.969 0.001 . . . . . A 305 LYS H . 25273 1 34 . 1 1 8 8 LYS HA H 1 4.090 0.002 . . . . . A 305 LYS HA . 25273 1 35 . 1 1 8 8 LYS HB2 H 1 1.841 0.002 . . . . . A 305 LYS HB2 . 25273 1 36 . 1 1 8 8 LYS HB3 H 1 1.770 0.009 . . . . . A 305 LYS HB3 . 25273 1 37 . 1 1 8 8 LYS HG2 H 1 1.284 0.006 . . . . . A 305 LYS HG2 . 25273 1 38 . 1 1 8 8 LYS HG3 H 1 1.284 0.006 . . . . . A 305 LYS HG3 . 25273 1 39 . 1 1 8 8 LYS HE2 H 1 2.931 0.003 . . . . . A 305 LYS HE2 . 25273 1 40 . 1 1 8 8 LYS HE3 H 1 2.931 0.003 . . . . . A 305 LYS HE3 . 25273 1 41 . 1 1 9 9 TYR H H 1 7.752 0.002 . . . . . A 306 TYR H . 25273 1 42 . 1 1 9 9 TYR HA H 1 4.384 0.002 . . . . . A 306 TYR HA . 25273 1 43 . 1 1 9 9 TYR HB2 H 1 3.159 0.005 . . . . . A 306 TYR HB2 . 25273 1 44 . 1 1 9 9 TYR HB3 H 1 3.056 0.002 . . . . . A 306 TYR HB3 . 25273 1 45 . 1 1 9 9 TYR HD1 H 1 7.125 0.001 . . . . . A 306 TYR HD1 . 25273 1 46 . 1 1 9 9 TYR HE2 H 1 6.846 0.002 . . . . . A 306 TYR HE2 . 25273 1 47 . 1 1 10 10 LYS H H 1 7.791 0.002 . . . . . A 307 LYS H . 25273 1 48 . 1 1 10 10 LYS HA H 1 4.103 0.004 . . . . . A 307 LYS HA . 25273 1 49 . 1 1 10 10 LYS HB2 H 1 1.905 0.002 . . . . . A 307 LYS HB2 . 25273 1 50 . 1 1 10 10 LYS HB3 H 1 1.762 0.009 . . . . . A 307 LYS HB3 . 25273 1 51 . 1 1 10 10 LYS HG2 H 1 1.486 0.002 . . . . . A 307 LYS HG2 . 25273 1 52 . 1 1 10 10 LYS HG3 H 1 1.486 0.002 . . . . . A 307 LYS HG3 . 25273 1 53 . 1 1 10 10 LYS HD2 H 1 1.569 0.008 . . . . . A 307 LYS HD2 . 25273 1 54 . 1 1 10 10 LYS HD3 H 1 1.569 0.008 . . . . . A 307 LYS HD3 . 25273 1 55 . 1 1 11 11 LYS H H 1 7.766 0.003 . . . . . A 308 LYS H . 25273 1 56 . 1 1 11 11 LYS HA H 1 4.010 0.002 . . . . . A 308 LYS HA . 25273 1 57 . 1 1 11 11 LYS HB2 H 1 1.959 0.003 . . . . . A 308 LYS HB2 . 25273 1 58 . 1 1 11 11 LYS HD2 H 1 1.616 0.006 . . . . . A 308 LYS HD2 . 25273 1 59 . 1 1 11 11 LYS HD3 H 1 1.438 0.001 . . . . . A 308 LYS HD3 . 25273 1 60 . 1 1 12 12 VAL H H 1 7.592 0.003 . . . . . A 309 VAL H . 25273 1 61 . 1 1 12 12 VAL HA H 1 3.670 0.002 . . . . . A 309 VAL HA . 25273 1 62 . 1 1 12 12 VAL HB H 1 2.216 0.002 . . . . . A 309 VAL HB . 25273 1 63 . 1 1 12 12 VAL HG11 H 1 1.071 0.002 . . . . . A 309 VAL HG11 . 25273 1 64 . 1 1 12 12 VAL HG12 H 1 1.071 0.002 . . . . . A 309 VAL HG12 . 25273 1 65 . 1 1 12 12 VAL HG13 H 1 1.071 0.002 . . . . . A 309 VAL HG13 . 25273 1 66 . 1 1 12 12 VAL HG21 H 1 0.963 0.004 . . . . . A 309 VAL HG21 . 25273 1 67 . 1 1 12 12 VAL HG22 H 1 0.963 0.004 . . . . . A 309 VAL HG22 . 25273 1 68 . 1 1 12 12 VAL HG23 H 1 0.963 0.004 . . . . . A 309 VAL HG23 . 25273 1 69 . 1 1 13 13 GLU H H 1 7.870 0.002 . . . . . A 310 GLU H . 25273 1 70 . 1 1 13 13 GLU HA H 1 4.263 0.007 . . . . . A 310 GLU HA . 25273 1 71 . 1 1 13 13 GLU HB2 H 1 2.277 0.004 . . . . . A 310 GLU HB2 . 25273 1 72 . 1 1 13 13 GLU HB3 H 1 2.229 0.005 . . . . . A 310 GLU HB3 . 25273 1 73 . 1 1 13 13 GLU HG2 H 1 2.620 0.002 . . . . . A 310 GLU HG2 . 25273 1 74 . 1 1 13 13 GLU HG3 H 1 2.540 0.004 . . . . . A 310 GLU HG3 . 25273 1 75 . 1 1 14 14 ILE H H 1 8.169 0.002 . . . . . A 311 ILE H . 25273 1 76 . 1 1 14 14 ILE HA H 1 3.776 0.006 . . . . . A 311 ILE HA . 25273 1 77 . 1 1 14 14 ILE HG21 H 1 0.949 0.001 . . . . . A 311 ILE HG21 . 25273 1 78 . 1 1 14 14 ILE HG22 H 1 0.949 0.001 . . . . . A 311 ILE HG22 . 25273 1 79 . 1 1 14 14 ILE HG23 H 1 0.949 0.001 . . . . . A 311 ILE HG23 . 25273 1 80 . 1 1 14 14 ILE HD11 H 1 0.853 0.004 . . . . . A 311 ILE HD11 . 25273 1 81 . 1 1 14 14 ILE HD12 H 1 0.853 0.004 . . . . . A 311 ILE HD12 . 25273 1 82 . 1 1 14 14 ILE HD13 H 1 0.853 0.004 . . . . . A 311 ILE HD13 . 25273 1 83 . 1 1 15 15 LYS H H 1 8.199 0.002 . . . . . A 312 LYS H . 25273 1 84 . 1 1 15 15 LYS HA H 1 4.307 0.002 . . . . . A 312 LYS HA . 25273 1 85 . 1 1 15 15 LYS HB3 H 1 1.861 0.003 . . . . . A 312 LYS HB3 . 25273 1 86 . 1 1 15 15 LYS HG2 H 1 1.519 0.001 . . . . . A 312 LYS HG2 . 25273 1 87 . 1 1 15 15 LYS HG3 H 1 1.454 0.004 . . . . . A 312 LYS HG3 . 25273 1 88 . 1 1 15 15 LYS HD2 H 1 1.732 0.001 . . . . . A 312 LYS HD2 . 25273 1 89 . 1 1 15 15 LYS HD3 H 1 1.732 0.001 . . . . . A 312 LYS HD3 . 25273 1 90 . 1 1 15 15 LYS HE2 H 1 3.006 0.029 . . . . . A 312 LYS HE2 . 25273 1 91 . 1 1 15 15 LYS HE3 H 1 3.006 0.029 . . . . . A 312 LYS HE3 . 25273 1 92 . 1 1 16 16 GLU H H 1 7.956 0.001 . . . . . A 313 GLU H . 25273 1 93 . 1 1 16 16 GLU HA H 1 4.026 0.002 . . . . . A 313 GLU HA . 25273 1 94 . 1 1 16 16 GLU HB2 H 1 2.260 0.003 . . . . . A 313 GLU HB2 . 25273 1 95 . 1 1 16 16 GLU HB3 H 1 2.147 0.003 . . . . . A 313 GLU HB3 . 25273 1 96 . 1 1 16 16 GLU HG2 H 1 2.514 0.004 . . . . . A 313 GLU HG2 . 25273 1 97 . 1 1 16 16 GLU HG3 H 1 2.342 0.003 . . . . . A 313 GLU HG3 . 25273 1 98 . 1 1 17 17 LEU HA H 1 4.422 0.001 . . . . . A 314 LEU HA . 25273 1 99 . 1 1 18 18 GLY H H 1 8.388 0.002 . . . . . A 315 GLY H . 25273 1 100 . 1 1 18 18 GLY HA3 H 1 3.963 0.003 . . . . . A 315 GLY HA3 . 25273 1 101 . 1 1 19 19 GLU H H 1 8.451 0.003 . . . . . A 316 GLU H . 25273 1 102 . 1 1 19 19 GLU HA H 1 4.081 0.002 . . . . . A 316 GLU HA . 25273 1 103 . 1 1 19 19 GLU HB2 H 1 2.306 0.001 . . . . . A 316 GLU HB2 . 25273 1 104 . 1 1 19 19 GLU HB3 H 1 2.136 0.006 . . . . . A 316 GLU HB3 . 25273 1 105 . 1 1 19 19 GLU HG2 H 1 2.642 0.002 . . . . . A 316 GLU HG2 . 25273 1 106 . 1 1 19 19 GLU HG3 H 1 2.444 0.002 . . . . . A 316 GLU HG3 . 25273 1 107 . 1 1 20 20 LEU H H 1 8.043 0.002 . . . . . A 317 LEU H . 25273 1 108 . 1 1 20 20 LEU HA H 1 4.204 0.000 . . . . . A 317 LEU HA . 25273 1 109 . 1 1 20 20 LEU HD11 H 1 0.944 0.004 . . . . . A 317 LEU HD11 . 25273 1 110 . 1 1 20 20 LEU HD12 H 1 0.944 0.004 . . . . . A 317 LEU HD12 . 25273 1 111 . 1 1 20 20 LEU HD13 H 1 0.944 0.004 . . . . . A 317 LEU HD13 . 25273 1 112 . 1 1 21 21 ARG H H 1 8.121 0.002 . . . . . A 318 ARG H . 25273 1 113 . 1 1 21 21 ARG HB2 H 1 1.979 0.001 . . . . . A 318 ARG HB2 . 25273 1 114 . 1 1 21 21 ARG HB3 H 1 1.856 0.000 . . . . . A 318 ARG HB3 . 25273 1 115 . 1 1 21 21 ARG HG2 H 1 1.643 0.000 . . . . . A 318 ARG HG2 . 25273 1 116 . 1 1 21 21 ARG HG3 H 1 1.716 0.000 . . . . . A 318 ARG HG3 . 25273 1 117 . 1 1 22 22 LYS H H 1 7.705 0.002 . . . . . A 319 LYS H . 25273 1 118 . 1 1 22 22 LYS HA H 1 4.292 0.012 . . . . . A 319 LYS HA . 25273 1 119 . 1 1 22 22 LYS HG2 H 1 1.503 0.022 . . . . . A 319 LYS HG2 . 25273 1 120 . 1 1 22 22 LYS HG3 H 1 1.462 0.004 . . . . . A 319 LYS HG3 . 25273 1 121 . 1 1 22 22 LYS HD2 H 1 1.708 0.018 . . . . . A 319 LYS HD2 . 25273 1 122 . 1 1 23 23 GLU H H 1 7.885 0.005 . . . . . A 320 GLU H . 25273 1 123 . 1 1 23 23 GLU HA H 1 4.701 0.003 . . . . . A 320 GLU HA . 25273 1 124 . 1 1 23 23 GLU HB2 H 1 2.177 0.002 . . . . . A 320 GLU HB2 . 25273 1 125 . 1 1 23 23 GLU HB3 H 1 2.009 0.004 . . . . . A 320 GLU HB3 . 25273 1 126 . 1 1 23 23 GLU HG2 H 1 2.557 0.002 . . . . . A 320 GLU HG2 . 25273 1 127 . 1 1 23 23 GLU HG3 H 1 2.524 0.004 . . . . . A 320 GLU HG3 . 25273 1 128 . 1 1 24 24 PRO HA H 1 4.457 0.001 . . . . . A 321 PRO HA . 25273 1 129 . 1 1 24 24 PRO HB2 H 1 2.282 0.003 . . . . . A 321 PRO HB2 . 25273 1 130 . 1 1 24 24 PRO HB3 H 1 1.970 0.002 . . . . . A 321 PRO HB3 . 25273 1 131 . 1 1 24 24 PRO HD2 H 1 3.808 0.003 . . . . . A 321 PRO HD2 . 25273 1 132 . 1 1 24 24 PRO HD3 H 1 3.718 0.002 . . . . . A 321 PRO HD3 . 25273 1 133 . 1 1 25 25 SER H H 1 7.917 0.002 . . . . . A 322 SER H . 25273 1 134 . 1 1 25 25 SER HA H 1 4.505 0.002 . . . . . A 322 SER HA . 25273 1 135 . 1 1 25 25 SER HB2 H 1 3.899 0.012 . . . . . A 322 SER HB2 . 25273 1 136 . 1 1 26 26 LEU H H 1 7.727 0.003 . . . . . A 323 LEU H . 25273 1 137 . 1 1 26 26 LEU HA H 1 4.422 0.001 . . . . . A 323 LEU HA . 25273 1 138 . 1 1 26 26 LEU HB2 H 1 1.635 0.000 . . . . . A 323 LEU HB2 . 25273 1 139 . 1 1 26 26 LEU HB3 H 1 1.899 0.000 . . . . . A 323 LEU HB3 . 25273 1 140 . 1 1 26 26 LEU HG H 1 1.655 0.000 . . . . . A 323 LEU HG . 25273 1 141 . 1 1 26 26 LEU HD11 H 1 0.930 0.000 . . . . . A 323 LEU HD11 . 25273 1 142 . 1 1 26 26 LEU HD12 H 1 0.930 0.000 . . . . . A 323 LEU HD12 . 25273 1 143 . 1 1 26 26 LEU HD13 H 1 0.930 0.000 . . . . . A 323 LEU HD13 . 25273 1 stop_ save_