################################### # 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 51139 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '15N ASCC2 CUE (467-521)' _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' . . . 51139 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 1 $software_1 . . 51139 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 GLU H H 1 8.772 . . 1 . . . . . 467 GLU H . 51139 1 2 . 1 . 1 1 1 GLU N N 15 124.871 . . 1 . . . . . 467 GLU N . 51139 1 3 . 1 . 1 2 2 LEU H H 1 8.254 . . 1 . . . . . 468 LEU H . 51139 1 4 . 1 . 1 2 2 LEU N N 15 123.470 . . 1 . . . . . 468 LEU N . 51139 1 5 . 1 . 1 3 3 ASP H H 1 8.425 . . 1 . . . . . 469 ASP H . 51139 1 6 . 1 . 1 3 3 ASP N N 15 117.651 . . 1 . . . . . 469 ASP N . 51139 1 7 . 1 . 1 4 4 SER H H 1 7.917 . . 1 . . . . . 470 SER H . 51139 1 8 . 1 . 1 4 4 SER N N 15 115.077 . . 1 . . . . . 470 SER N . 51139 1 9 . 1 . 1 5 5 LEU H H 1 7.634 . . 1 . . . . . 471 LEU H . 51139 1 10 . 1 . 1 5 5 LEU N N 15 122.825 . . 1 . . . . . 471 LEU N . 51139 1 11 . 1 . 1 6 6 ILE H H 1 8.225 . . 1 . . . . . 472 ILE H . 51139 1 12 . 1 . 1 6 6 ILE N N 15 118.051 . . 1 . . . . . 472 ILE N . 51139 1 13 . 1 . 1 7 7 SER H H 1 8.009 . . 1 . . . . . 473 SER H . 51139 1 14 . 1 . 1 7 7 SER N N 15 114.124 . . 1 . . . . . 473 SER N . 51139 1 15 . 1 . 1 8 8 GLN H H 1 7.693 . . 1 . . . . . 474 GLN H . 51139 1 16 . 1 . 1 8 8 GLN N N 15 120.326 . . 1 . . . . . 474 GLN N . 51139 1 17 . 1 . 1 9 9 VAL H H 1 7.363 . . 1 . . . . . 475 VAL H . 51139 1 18 . 1 . 1 9 9 VAL N N 15 117.111 . . 1 . . . . . 475 VAL N . 51139 1 19 . 1 . 1 10 10 LYS H H 1 8.494 . . 1 . . . . . 476 LYS H . 51139 1 20 . 1 . 1 10 10 LYS N N 15 120.305 . . 1 . . . . . 476 LYS N . 51139 1 21 . 1 . 1 11 11 ASP H H 1 8.051 . . 1 . . . . . 477 ASP H . 51139 1 22 . 1 . 1 11 11 ASP N N 15 116.286 . . 1 . . . . . 477 ASP N . 51139 1 23 . 1 . 1 12 12 LEU H H 1 6.954 . . 1 . . . . . 478 LEU H . 51139 1 24 . 1 . 1 12 12 LEU N N 15 117.635 . . 1 . . . . . 478 LEU N . 51139 1 25 . 1 . 1 13 13 LEU H H 1 8.018 . . 1 . . . . . 479 LEU H . 51139 1 26 . 1 . 1 13 13 LEU N N 15 121.473 . . 1 . . . . . 479 LEU N . 51139 1 27 . 1 . 1 15 15 ASP H H 1 8.470 . . 1 . . . . . 481 ASP H . 51139 1 28 . 1 . 1 15 15 ASP N N 15 116.508 . . 1 . . . . . 481 ASP N . 51139 1 29 . 1 . 1 16 16 LEU H H 1 7.349 . . 1 . . . . . 482 LEU H . 51139 1 30 . 1 . 1 16 16 LEU N N 15 119.599 . . 1 . . . . . 482 LEU N . 51139 1 31 . 1 . 1 17 17 GLY H H 1 9.076 . . 1 . . . . . 483 GLY H . 51139 1 32 . 1 . 1 17 17 GLY N N 15 107.895 . . 1 . . . . . 483 GLY N . 51139 1 33 . 1 . 1 18 18 GLU H H 1 8.683 . . 1 . . . . . 484 GLU H . 51139 1 34 . 1 . 1 18 18 GLU N N 15 120.279 . . 1 . . . . . 484 GLU N . 51139 1 35 . 1 . 1 19 19 GLY H H 1 10.040 . . 1 . . . . . 485 GLY H . 51139 1 36 . 1 . 1 19 19 GLY N N 15 113.351 . . 1 . . . . . 485 GLY N . 51139 1 37 . 1 . 1 20 20 PHE H H 1 9.443 . . 1 . . . . . 486 PHE H . 51139 1 38 . 1 . 1 20 20 PHE N N 15 128.088 . . 1 . . . . . 486 PHE N . 51139 1 39 . 1 . 1 21 21 ILE H H 1 8.483 . . 1 . . . . . 487 ILE H . 51139 1 40 . 1 . 1 21 21 ILE N N 15 119.217 . . 1 . . . . . 487 ILE N . 51139 1 41 . 1 . 1 22 22 LEU H H 1 8.476 . . 1 . . . . . 488 LEU H . 51139 1 42 . 1 . 1 22 22 LEU N N 15 120.183 . . 1 . . . . . 488 LEU N . 51139 1 43 . 1 . 1 23 23 ALA H H 1 7.977 . . 1 . . . . . 489 ALA H . 51139 1 44 . 1 . 1 23 23 ALA N N 15 121.544 . . 1 . . . . . 489 ALA N . 51139 1 45 . 1 . 1 24 24 CYS H H 1 7.915 . . 1 . . . . . 490 CYS H . 51139 1 46 . 1 . 1 24 24 CYS N N 15 116.124 . . 1 . . . . . 490 CYS N . 51139 1 47 . 1 . 1 25 25 LEU H H 1 8.903 . . 1 . . . . . 491 LEU H . 51139 1 48 . 1 . 1 25 25 LEU N N 15 121.090 . . 1 . . . . . 491 LEU N . 51139 1 49 . 1 . 1 26 26 GLU H H 1 8.280 . . 1 . . . . . 492 GLU H . 51139 1 50 . 1 . 1 26 26 GLU N N 15 117.315 . . 1 . . . . . 492 GLU N . 51139 1 51 . 1 . 1 27 27 TYR H H 1 7.382 . . 1 . . . . . 493 TYR H . 51139 1 52 . 1 . 1 27 27 TYR N N 15 119.807 . . 1 . . . . . 493 TYR N . 51139 1 53 . 1 . 1 28 28 TYR H H 1 7.755 . . 1 . . . . . 494 TYR H . 51139 1 54 . 1 . 1 28 28 TYR N N 15 115.140 . . 1 . . . . . 494 TYR N . 51139 1 55 . 1 . 1 29 29 HIS H H 1 7.027 . . 1 . . . . . 495 HIS H . 51139 1 56 . 1 . 1 29 29 HIS N N 15 112.698 . . 1 . . . . . 495 HIS N . 51139 1 57 . 1 . 1 30 30 TYR H H 1 9.173 . . 1 . . . . . 496 TYR H . 51139 1 58 . 1 . 1 30 30 TYR N N 15 109.923 . . 1 . . . . . 496 TYR N . 51139 1 59 . 1 . 1 31 31 ASP H H 1 7.125 . . 1 . . . . . 497 ASP H . 51139 1 60 . 1 . 1 31 31 ASP N N 15 116.686 . . 1 . . . . . 497 ASP N . 51139 1 61 . 1 . 1 33 33 GLU H H 1 7.770 . . 1 . . . . . 499 GLU H . 51139 1 62 . 1 . 1 33 33 GLU N N 15 117.042 . . 1 . . . . . 499 GLU N . 51139 1 63 . 1 . 1 34 34 GLN H H 1 7.061 . . 1 . . . . . 500 GLN H . 51139 1 64 . 1 . 1 34 34 GLN N N 15 117.102 . . 1 . . . . . 500 GLN N . 51139 1 65 . 1 . 1 35 35 VAL H H 1 7.282 . . 1 . . . . . 501 VAL H . 51139 1 66 . 1 . 1 35 35 VAL N N 15 118.081 . . 1 . . . . . 501 VAL N . 51139 1 67 . 1 . 1 36 36 ILE H H 1 8.154 . . 1 . . . . . 502 ILE H . 51139 1 68 . 1 . 1 36 36 ILE N N 15 116.766 . . 1 . . . . . 502 ILE N . 51139 1 69 . 1 . 1 37 37 ASN H H 1 8.021 . . 1 . . . . . 503 ASN H . 51139 1 70 . 1 . 1 37 37 ASN N N 15 115.412 . . 1 . . . . . 503 ASN N . 51139 1 71 . 1 . 1 38 38 ASN H H 1 7.943 . . 1 . . . . . 504 ASN H . 51139 1 72 . 1 . 1 38 38 ASN N N 15 115.760 . . 1 . . . . . 504 ASN N . 51139 1 73 . 1 . 1 39 39 ILE H H 1 7.974 . . 1 . . . . . 505 ILE H . 51139 1 74 . 1 . 1 39 39 ILE N N 15 120.100 . . 1 . . . . . 505 ILE N . 51139 1 75 . 1 . 1 41 41 GLU H H 1 8.009 . . 1 . . . . . 507 GLU H . 51139 1 76 . 1 . 1 41 41 GLU N N 15 114.124 . . 1 . . . . . 507 GLU N . 51139 1 77 . 1 . 1 42 42 GLU H H 1 7.710 . . 1 . . . . . 508 GLU H . 51139 1 78 . 1 . 1 42 42 GLU N N 15 117.027 . . 1 . . . . . 508 GLU N . 51139 1 79 . 1 . 1 43 43 ARG H H 1 8.632 . . 1 . . . . . 509 ARG H . 51139 1 80 . 1 . 1 43 43 ARG N N 15 118.979 . . 1 . . . . . 509 ARG N . 51139 1 81 . 1 . 1 44 44 LEU H H 1 7.687 . . 1 . . . . . 510 LEU H . 51139 1 82 . 1 . 1 44 44 LEU N N 15 119.844 . . 1 . . . . . 510 LEU N . 51139 1 83 . 1 . 1 45 45 ALA H H 1 6.585 . . 1 . . . . . 511 ALA H . 51139 1 84 . 1 . 1 45 45 ALA N N 15 123.727 . . 1 . . . . . 511 ALA N . 51139 1 85 . 1 . 1 48 48 LEU H H 1 7.109 . . 1 . . . . . 514 LEU H . 51139 1 86 . 1 . 1 48 48 LEU N N 15 119.353 . . 1 . . . . . 514 LEU N . 51139 1 87 . 1 . 1 49 49 SER H H 1 7.965 . . 1 . . . . . 515 SER H . 51139 1 88 . 1 . 1 49 49 SER N N 15 113.676 . . 1 . . . . . 515 SER N . 51139 1 89 . 1 . 1 50 50 GLN H H 1 7.435 . . 1 . . . . . 516 GLN H . 51139 1 90 . 1 . 1 50 50 GLN N N 15 116.689 . . 1 . . . . . 516 GLN N . 51139 1 91 . 1 . 1 51 51 LEU H H 1 7.148 . . 1 . . . . . 517 LEU H . 51139 1 92 . 1 . 1 51 51 LEU N N 15 120.023 . . 1 . . . . . 517 LEU N . 51139 1 93 . 1 . 1 52 52 ASP H H 1 8.309 . . 1 . . . . . 518 ASP H . 51139 1 94 . 1 . 1 52 52 ASP N N 15 121.127 . . 1 . . . . . 518 ASP N . 51139 1 95 . 1 . 1 53 53 ARG H H 1 8.239 . . 1 . . . . . 519 ARG H . 51139 1 96 . 1 . 1 53 53 ARG N N 15 125.001 . . 1 . . . . . 519 ARG N . 51139 1 97 . 1 . 1 54 54 ASN H H 1 8.534 . . 1 . . . . . 520 ASN H . 51139 1 98 . 1 . 1 54 54 ASN N N 15 113.613 . . 1 . . . . . 520 ASN N . 51139 1 99 . 1 . 1 55 55 LEU H H 1 7.127 . . 1 . . . . . 521 LEU H . 51139 1 100 . 1 . 1 55 55 LEU N N 15 126.913 . . 1 . . . . . 521 LEU N . 51139 1 stop_ save_