################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6569 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 5 '2D 1H-15N HSQC' 1 $sample_1 isotropic 6569 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 $NMRPipe . . 6569 1 2 $Sparky . . 6569 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 3 3 ALA H H 1 8.389 . . 1 . . . . 459 ALA H . 6569 1 2 . 1 1 3 3 ALA N N 15 122.124 . . 1 . . . . 459 ALA N . 6569 1 3 . 1 1 4 4 SER H H 1 8.735 . . 1 . . . . 460 SER H . 6569 1 4 . 1 1 4 4 SER N N 15 118.438 . . 1 . . . . 460 SER N . 6569 1 5 . 1 1 5 5 ARG H H 1 9.110 . . 1 . . . . 461 ARG H . 6569 1 6 . 1 1 5 5 ARG N N 15 122.491 . . 1 . . . . 461 ARG N . 6569 1 7 . 1 1 6 6 SER H H 1 8.362 . . 1 . . . . 462 SER H . 6569 1 8 . 1 1 6 6 SER N N 15 112.547 . . 1 . . . . 462 SER N . 6569 1 9 . 1 1 7 7 VAL H H 1 7.554 . . 1 . . . . 463 VAL H . 6569 1 10 . 1 1 7 7 VAL N N 15 125.176 . . 1 . . . . 463 VAL N . 6569 1 11 . 1 1 8 8 ILE H H 1 8.212 . . 1 . . . . 464 ILE H . 6569 1 12 . 1 1 8 8 ILE N N 15 120.868 . . 1 . . . . 464 ILE N . 6569 1 13 . 1 1 9 9 ARG H H 1 8.507 . . 1 . . . . 465 ARG H . 6569 1 14 . 1 1 9 9 ARG N N 15 119.149 . . 1 . . . . 465 ARG N . 6569 1 15 . 1 1 10 10 SER H H 1 7.802 . . 1 . . . . 466 SER H . 6569 1 16 . 1 1 10 10 SER N N 15 114.337 . . 1 . . . . 466 SER N . 6569 1 17 . 1 1 11 11 ILE H H 1 8.242 . . 1 . . . . 467 ILE H . 6569 1 18 . 1 1 11 11 ILE N N 15 124.898 . . 1 . . . . 467 ILE N . 6569 1 19 . 1 1 12 12 ILE H H 1 8.068 . . 1 . . . . 468 ILE H . 6569 1 20 . 1 1 12 12 ILE N N 15 118.650 . . 1 . . . . 468 ILE N . 6569 1 21 . 1 1 13 13 LYS H H 1 8.522 . . 1 . . . . 469 LYS H . 6569 1 22 . 1 1 13 13 LYS N N 15 119.579 . . 1 . . . . 469 LYS N . 6569 1 23 . 1 1 14 14 SER H H 1 8.070 . . 1 . . . . 470 SER H . 6569 1 24 . 1 1 14 14 SER N N 15 111.711 . . 1 . . . . 470 SER N . 6569 1 25 . 1 1 15 15 SER H H 1 7.441 . . 1 . . . . 471 SER H . 6569 1 26 . 1 1 15 15 SER N N 15 118.091 . . 1 . . . . 471 SER N . 6569 1 27 . 1 1 16 16 ARG H H 1 8.971 . . 1 . . . . 472 ARG H . 6569 1 28 . 1 1 16 16 ARG N N 15 117.260 . . 1 . . . . 472 ARG N . 6569 1 29 . 1 1 17 17 LEU H H 1 7.006 . . 1 . . . . 473 LEU H . 6569 1 30 . 1 1 17 17 LEU N N 15 119.309 . . 1 . . . . 473 LEU N . 6569 1 31 . 1 1 18 18 GLU H H 1 8.981 . . 1 . . . . 474 GLU H . 6569 1 32 . 1 1 18 18 GLU N N 15 119.822 . . 1 . . . . 474 GLU N . 6569 1 33 . 1 1 19 19 GLU H H 1 9.068 . . 1 . . . . 475 GLU H . 6569 1 34 . 1 1 19 19 GLU N N 15 123.079 . . 1 . . . . 475 GLU N . 6569 1 35 . 1 1 20 20 ASP H H 1 9.069 . . 1 . . . . 476 ASP H . 6569 1 36 . 1 1 20 20 ASP N N 15 116.852 . . 1 . . . . 476 ASP N . 6569 1 37 . 1 1 21 21 ARG H H 1 7.350 . . 1 . . . . 477 ARG H . 6569 1 38 . 1 1 21 21 ARG N N 15 121.404 . . 1 . . . . 477 ARG N . 6569 1 39 . 1 1 22 22 LYS H H 1 8.200 . . 1 . . . . 478 LYS H . 6569 1 40 . 1 1 22 22 LYS N N 15 119.335 . . 1 . . . . 478 LYS N . 6569 1 41 . 1 1 23 23 ARG H H 1 8.145 . . 1 . . . . 479 ARG H . 6569 1 42 . 1 1 23 23 ARG N N 15 117.074 . . 1 . . . . 479 ARG N . 6569 1 43 . 1 1 24 24 TYR H H 1 7.880 . . 1 . . . . 480 TYR H . 6569 1 44 . 1 1 24 24 TYR N N 15 120.865 . . 1 . . . . 480 TYR N . 6569 1 45 . 1 1 25 25 LEU H H 1 8.459 . . 1 . . . . 481 LEU H . 6569 1 46 . 1 1 25 25 LEU N N 15 119.028 . . 1 . . . . 481 LEU N . 6569 1 47 . 1 1 26 26 MET H H 1 8.319 . . 1 . . . . 482 MET H . 6569 1 48 . 1 1 26 26 MET N N 15 117.340 . . 1 . . . . 482 MET N . 6569 1 49 . 1 1 27 27 THR H H 1 7.938 . . 1 . . . . 483 THR H . 6569 1 50 . 1 1 27 27 THR N N 15 115.556 . . 1 . . . . 483 THR N . 6569 1 51 . 1 1 28 28 LEU H H 1 7.809 . . 1 . . . . 484 LEU H . 6569 1 52 . 1 1 28 28 LEU N N 15 121.891 . . 1 . . . . 484 LEU N . 6569 1 53 . 1 1 29 29 LEU H H 1 7.982 . . 1 . . . . 485 LEU H . 6569 1 54 . 1 1 29 29 LEU N N 15 118.739 . . 1 . . . . 485 LEU N . 6569 1 55 . 1 1 30 30 ASP H H 1 7.489 . . 1 . . . . 486 ASP H . 6569 1 56 . 1 1 30 30 ASP N N 15 117.266 . . 1 . . . . 486 ASP N . 6569 1 57 . 1 1 31 31 ASP H H 1 7.444 . . 1 . . . . 487 ASP H . 6569 1 58 . 1 1 31 31 ASP N N 15 118.701 . . 1 . . . . 487 ASP N . 6569 1 59 . 1 1 32 32 ILE H H 1 7.457 . . 1 . . . . 488 ILE H . 6569 1 60 . 1 1 32 32 ILE N N 15 121.836 . . 1 . . . . 488 ILE N . 6569 1 61 . 1 1 33 33 LYS H H 1 9.458 . . 1 . . . . 489 LYS H . 6569 1 62 . 1 1 33 33 LYS N N 15 128.528 . . 1 . . . . 489 LYS N . 6569 1 63 . 1 1 34 34 GLY H H 1 8.640 . . 1 . . . . 490 GLY H . 6569 1 64 . 1 1 34 34 GLY N N 15 113.213 . . 1 . . . . 490 GLY N . 6569 1 65 . 1 1 35 35 ALA H H 1 8.130 . . 1 . . . . 491 ALA H . 6569 1 66 . 1 1 35 35 ALA N N 15 123.917 . . 1 . . . . 491 ALA N . 6569 1 67 . 1 1 36 36 ASN H H 1 7.831 . . 1 . . . . 492 ASN H . 6569 1 68 . 1 1 36 36 ASN N N 15 115.665 . . 1 . . . . 492 ASN N . 6569 1 69 . 1 1 37 37 ASP H H 1 8.965 . . 1 . . . . 493 ASP H . 6569 1 70 . 1 1 37 37 ASP N N 15 123.255 . . 1 . . . . 493 ASP N . 6569 1 71 . 1 1 38 38 LEU H H 1 8.086 . . 1 . . . . 494 LEU H . 6569 1 72 . 1 1 38 38 LEU N N 15 122.223 . . 1 . . . . 494 LEU N . 6569 1 73 . 1 1 39 39 ALA H H 1 7.871 . . 1 . . . . 495 ALA H . 6569 1 74 . 1 1 39 39 ALA N N 15 121.069 . . 1 . . . . 495 ALA N . 6569 1 75 . 1 1 40 40 LYS H H 1 7.871 . . 1 . . . . 496 LYS H . 6569 1 76 . 1 1 40 40 LYS N N 15 119.637 . . 1 . . . . 496 LYS N . 6569 1 77 . 1 1 41 41 PHE H H 1 8.694 . . 1 . . . . 497 PHE H . 6569 1 78 . 1 1 41 41 PHE N N 15 121.461 . . 1 . . . . 497 PHE N . 6569 1 79 . 1 1 42 42 HIS H H 1 8.774 . . 1 . . . . 498 HIS H . 6569 1 80 . 1 1 42 42 HIS N N 15 118.192 . . 1 . . . . 498 HIS N . 6569 1 81 . 1 1 43 43 GLN H H 1 8.119 . . 1 . . . . 499 GLN H . 6569 1 82 . 1 1 43 43 GLN N N 15 116.738 . . 1 . . . . 499 GLN N . 6569 1 83 . 1 1 44 44 MET H H 1 7.919 . . 1 . . . . 500 MET H . 6569 1 84 . 1 1 44 44 MET N N 15 117.793 . . 1 . . . . 500 MET N . 6569 1 85 . 1 1 45 45 LEU H H 1 8.799 . . 1 . . . . 501 LEU H . 6569 1 86 . 1 1 45 45 LEU N N 15 120.623 . . 1 . . . . 501 LEU N . 6569 1 87 . 1 1 46 46 MET H H 1 7.813 . . 1 . . . . 502 MET H . 6569 1 88 . 1 1 46 46 MET N N 15 113.918 . . 1 . . . . 502 MET N . 6569 1 89 . 1 1 47 47 LYS H H 1 7.237 . . 1 . . . . 503 LYS H . 6569 1 90 . 1 1 47 47 LYS N N 15 117.214 . . 1 . . . . 503 LYS N . 6569 1 91 . 1 1 48 48 ILE H H 1 7.617 . . 1 . . . . 504 ILE H . 6569 1 92 . 1 1 48 48 ILE N N 15 118.094 . . 1 . . . . 504 ILE N . 6569 1 93 . 1 1 49 49 ILE H H 1 7.944 . . 1 . . . . 505 ILE H . 6569 1 94 . 1 1 49 49 ILE N N 15 114.864 . . 1 . . . . 505 ILE N . 6569 1 95 . 1 1 50 50 MET H H 1 7.652 . . 1 . . . . 506 MET H . 6569 1 96 . 1 1 50 50 MET N N 15 119.411 . . 1 . . . . 506 MET N . 6569 1 97 . 1 1 51 51 LYS H H 1 7.495 . . 1 . . . . 507 LYS H . 6569 1 98 . 1 1 51 51 LYS N N 15 126.511 . . 1 . . . . 507 LYS N . 6569 1 stop_ save_