################################### # 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 15994 _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 $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' . . . 15994 1 2 '2D 1H-15N HSQC-NOESY' . . . 15994 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 VAL H H 1 7.568 . . 1 . . . . 463 V HN . 15994 1 2 . 1 1 1 1 VAL N N 15 124.990 . . 1 . . . . 463 V N . 15994 1 3 . 1 1 2 2 ILE H H 1 8.230 . . 1 . . . . 464 I HN . 15994 1 4 . 1 1 2 2 ILE N N 15 120.553 . . 1 . . . . 464 I N . 15994 1 5 . 1 1 3 3 ARG H H 1 8.608 . . 1 . . . . 465 R HN . 15994 1 6 . 1 1 3 3 ARG N N 15 118.677 . . 1 . . . . 465 R N . 15994 1 7 . 1 1 4 4 SER H H 1 7.857 . . 1 . . . . 466 S HN . 15994 1 8 . 1 1 4 4 SER N N 15 114.311 . . 1 . . . . 466 S N . 15994 1 9 . 1 1 5 5 ILE H H 1 8.335 . . 1 . . . . 467 I HN . 15994 1 10 . 1 1 5 5 ILE N N 15 124.384 . . 1 . . . . 467 I N . 15994 1 11 . 1 1 6 6 ILE H H 1 8.204 . . 1 . . . . 468 I HN . 15994 1 12 . 1 1 6 6 ILE N N 15 118.479 . . 1 . . . . 468 I N . 15994 1 13 . 1 1 7 7 LYS H H 1 8.595 . . 1 . . . . 469 K HN . 15994 1 14 . 1 1 7 7 LYS N N 15 119.302 . . 1 . . . . 469 K N . 15994 1 15 . 1 1 8 8 SER H H 1 8.162 . . 1 . . . . 470 S HN . 15994 1 16 . 1 1 8 8 SER N N 15 111.766 . . 1 . . . . 470 S N . 15994 1 17 . 1 1 9 9 SER H H 1 7.529 . . 1 . . . . 471 S HN . 15994 1 18 . 1 1 9 9 SER N N 15 117.943 . . 1 . . . . 471 S N . 15994 1 19 . 1 1 10 10 ARG H H 1 9.338 . . 1 . . . . 472 R HN . 15994 1 20 . 1 1 10 10 ARG N N 15 118.011 . . 1 . . . . 472 R N . 15994 1 21 . 1 1 11 11 LEU H H 1 6.936 . . 1 . . . . 473 L HN . 15994 1 22 . 1 1 11 11 LEU N N 15 117.884 . . 1 . . . . 473 L N . 15994 1 23 . 1 1 12 12 GLU H H 1 9.227 . . 1 . . . . 474 E HN . 15994 1 24 . 1 1 12 12 GLU N N 15 119.961 . . 1 . . . . 474 E N . 15994 1 25 . 1 1 13 13 GLU H H 1 9.132 . . 1 . . . . 475 E HN . 15994 1 26 . 1 1 13 13 GLU N N 15 123.238 . . 1 . . . . 475 E N . 15994 1 27 . 1 1 14 14 ASP H H 1 9.111 . . 1 . . . . 476 D HN . 15994 1 28 . 1 1 14 14 ASP N N 15 116.704 . . 1 . . . . 476 D N . 15994 1 29 . 1 1 15 15 ARG H H 1 7.383 . . 1 . . . . 477 R HN . 15994 1 30 . 1 1 15 15 ARG N N 15 121.479 . . 1 . . . . 477 R N . 15994 1 31 . 1 1 16 16 LYS H H 1 8.325 . . 1 . . . . 478 K HN . 15994 1 32 . 1 1 16 16 LYS N N 15 119.187 . . 1 . . . . 478 K N . 15994 1 33 . 1 1 17 17 ARG H H 1 8.157 . . 1 . . . . 479 R HN . 15994 1 34 . 1 1 17 17 ARG N N 15 117.047 . . 1 . . . . 479 R N . 15994 1 35 . 1 1 18 18 TYR H H 1 7.934 . . 1 . . . . 480 Y HN . 15994 1 36 . 1 1 18 18 TYR N N 15 120.969 . . 1 . . . . 480 Y N . 15994 1 37 . 1 1 19 19 LEU H H 1 8.556 . . 1 . . . . 481 L HN . 15994 1 38 . 1 1 19 19 LEU N N 15 119.137 . . 1 . . . . 481 L N . 15994 1 39 . 1 1 20 20 MET H H 1 8.381 . . 1 . . . . 482 M HN . 15994 1 40 . 1 1 20 20 MET N N 15 117.261 . . 1 . . . . 482 M N . 15994 1 41 . 1 1 21 21 THR H H 1 7.991 . . 1 . . . . 483 T HN . 15994 1 42 . 1 1 21 21 THR N N 15 115.676 . . 1 . . . . 483 T N . 15994 1 43 . 1 1 22 22 LEU H H 1 7.936 . . 1 . . . . 484 L HN . 15994 1 44 . 1 1 22 22 LEU N N 15 122.157 . . 1 . . . . 484 L N . 15994 1 45 . 1 1 23 23 LEU H H 1 8.025 . . 1 . . . . 485 L HN . 15994 1 46 . 1 1 23 23 LEU N N 15 118.525 . . 1 . . . . 485 L N . 15994 1 47 . 1 1 24 24 ASP H H 1 7.486 . . 1 . . . . 486 D HN . 15994 1 48 . 1 1 24 24 ASP N N 15 117.162 . . 1 . . . . 486 D N . 15994 1 49 . 1 1 25 25 ASP H H 1 7.538 . . 1 . . . . 487 D HN . 15994 1 50 . 1 1 25 25 ASP N N 15 118.593 . . 1 . . . . 487 D N . 15994 1 51 . 1 1 26 26 ILE H H 1 7.550 . . 1 . . . . 488 I HN . 15994 1 52 . 1 1 26 26 ILE N N 15 121.728 . . 1 . . . . 488 I N . 15994 1 53 . 1 1 27 27 LYS H H 1 9.443 . . 1 . . . . 489 K HN . 15994 1 54 . 1 1 27 27 LYS N N 15 127.933 . . 1 . . . . 489 K N . 15994 1 55 . 1 1 28 28 GLY H H 1 8.763 . . 1 . . . . 490 G HN . 15994 1 56 . 1 1 28 28 GLY N N 15 112.504 . . 1 . . . . 490 G N . 15994 1 57 . 1 1 29 29 ALA H H 1 7.932 . . 1 . . . . 491 A HN . 15994 1 58 . 1 1 29 29 ALA N N 15 125.886 . . 1 . . . . 491 A N . 15994 1 59 . 1 1 30 30 ASN H H 1 8.375 . . 1 . . . . 492 N HN . 15994 1 60 . 1 1 30 30 ASN N N 15 118.503 . . 1 . . . . 492 N N . 15994 1 61 . 1 1 31 31 ASP H H 1 8.901 . . 1 . . . . 493 D HN . 15994 1 62 . 1 1 31 31 ASP N N 15 123.117 . . 1 . . . . 493 D N . 15994 1 63 . 1 1 32 32 LEU H H 1 8.239 . . 1 . . . . 494 L HN . 15994 1 64 . 1 1 32 32 LEU N N 15 122.294 . . 1 . . . . 494 L N . 15994 1 65 . 1 1 33 33 ALA H H 1 8.018 . . 1 . . . . 495 A HN . 15994 1 66 . 1 1 33 33 ALA N N 15 121.358 . . 1 . . . . 495 A N . 15994 1 67 . 1 1 34 34 LYS H H 1 7.974 . . 1 . . . . 496 K HN . 15994 1 68 . 1 1 34 34 LYS N N 15 119.384 . . 1 . . . . 496 K N . 15994 1 69 . 1 1 35 35 PHE H H 1 8.772 . . 1 . . . . 497 F HN . 15994 1 70 . 1 1 35 35 PHE N N 15 121.439 . . 1 . . . . 497 F N . 15994 1 71 . 1 1 36 36 HIS H H 1 8.827 . . 1 . . . . 498 H HN . 15994 1 72 . 1 1 36 36 HIS N N 15 118.260 . . 1 . . . . 498 H N . 15994 1 73 . 1 1 37 37 GLN H H 1 8.144 . . 1 . . . . 499 Q HN . 15994 1 74 . 1 1 37 37 GLN N N 15 116.291 . . 1 . . . . 499 Q N . 15994 1 75 . 1 1 38 38 MET H H 1 7.940 . . 1 . . . . 500 M HN . 15994 1 76 . 1 1 38 38 MET N N 15 117.445 . . 1 . . . . 500 M N . 15994 1 77 . 1 1 39 39 LEU H H 1 8.866 . . 1 . . . . 501 L HN . 15994 1 78 . 1 1 39 39 LEU N N 15 120.987 . . 1 . . . . 501 L N . 15994 1 79 . 1 1 40 40 VAL H H 1 8.196 . . 1 . . . . 502 V HN . 15994 1 80 . 1 1 40 40 VAL N N 15 116.383 . . 1 . . . . 502 V N . 15994 1 81 . 1 1 41 41 LYS H H 1 7.160 . . 1 . . . . 503 K HN . 15994 1 82 . 1 1 41 41 LYS N N 15 118.718 . . 1 . . . . 503 K N . 15994 1 83 . 1 1 42 42 ILE H H 1 8.052 . . 1 . . . . 504 I HN . 15994 1 84 . 1 1 42 42 ILE N N 15 120.232 . . 1 . . . . 504 I N . 15994 1 85 . 1 1 43 43 ILE H H 1 8.502 . . 1 . . . . 505 I HN . 15994 1 86 . 1 1 43 43 ILE N N 15 119.924 . . 1 . . . . 505 I N . 15994 1 stop_ save_