################################### # 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 52042 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ABS _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' . . . 52042 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 . . 52042 1 2 $software_2 . . 52042 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 4 4 SER H H 1 8.336 0.000 . 1 . . . . . 534 SER H . 52042 1 2 . 1 . 1 4 4 SER N N 15 116.391 0.000 . 1 . . . . . 534 SER N . 52042 1 3 . 1 . 1 5 5 SER H H 1 8.324 0.000 . 1 . . . . . 535 SER H . 52042 1 4 . 1 . 1 5 5 SER N N 15 117.859 0.000 . 1 . . . . . 535 SER N . 52042 1 5 . 1 . 1 6 6 ALA H H 1 8.207 0.000 . 1 . . . . . 536 ALA H . 52042 1 6 . 1 . 1 6 6 ALA N N 15 126.941 0.000 . 1 . . . . . 536 ALA N . 52042 1 7 . 1 . 1 8 8 ASN H H 1 8.468 0.000 . 1 . . . . . 538 ASN H . 52042 1 8 . 1 . 1 8 8 ASN N N 15 118.089 0.000 . 1 . . . . . 538 ASN N . 52042 1 9 . 1 . 1 9 9 MET H H 1 8.319 0.000 . 1 . . . . . 539 MET H . 52042 1 10 . 1 . 1 9 9 MET N N 15 121.083 0.000 . 1 . . . . . 539 MET N . 52042 1 11 . 1 . 1 10 10 GLN H H 1 8.331 0.000 . 1 . . . . . 540 GLN H . 52042 1 12 . 1 . 1 10 10 GLN N N 15 121.059 0.000 . 1 . . . . . 540 GLN N . 52042 1 13 . 1 . 1 11 11 LEU H H 1 8.196 0.000 . 1 . . . . . 541 LEU H . 52042 1 14 . 1 . 1 11 11 LEU N N 15 123.011 0.000 . 1 . . . . . 541 LEU N . 52042 1 15 . 1 . 1 12 12 SER H H 1 8.221 0.000 . 1 . . . . . 542 SER H . 52042 1 16 . 1 . 1 12 12 SER N N 15 116.382 0.000 . 1 . . . . . 542 SER N . 52042 1 17 . 1 . 1 13 13 GLN H H 1 8.323 0.000 . 1 . . . . . 543 GLN H . 52042 1 18 . 1 . 1 13 13 GLN N N 15 122.740 0.000 . 1 . . . . . 543 GLN N . 52042 1 19 . 1 . 1 15 15 SER H H 1 8.472 0.000 . 1 . . . . . 545 SER H . 52042 1 20 . 1 . 1 15 15 SER N N 15 116.168 0.000 . 1 . . . . . 545 SER N . 52042 1 21 . 1 . 1 16 16 SER H H 1 8.369 0.000 . 1 . . . . . 546 SER H . 52042 1 22 . 1 . 1 16 16 SER N N 15 117.665 0.000 . 1 . . . . . 546 SER N . 52042 1 23 . 1 . 1 17 17 GLY H H 1 8.410 0.000 . 1 . . . . . 547 GLY H . 52042 1 24 . 1 . 1 17 17 GLY N N 15 110.752 0.000 . 1 . . . . . 547 GLY N . 52042 1 25 . 1 . 1 18 18 ALA H H 1 8.111 0.000 . 1 . . . . . 548 ALA H . 52042 1 26 . 1 . 1 18 18 ALA N N 15 123.600 0.000 . 1 . . . . . 548 ALA N . 52042 1 27 . 1 . 1 19 19 MET H H 1 8.294 0.000 . 1 . . . . . 549 MET H . 52042 1 28 . 1 . 1 19 19 MET N N 15 118.982 0.000 . 1 . . . . . 549 MET N . 52042 1 29 . 1 . 1 20 20 GLN H H 1 8.366 0.000 . 1 . . . . . 550 GLN H . 52042 1 30 . 1 . 1 20 20 GLN N N 15 121.426 0.000 . 1 . . . . . 550 GLN N . 52042 1 31 . 1 . 1 21 21 THR H H 1 8.213 0.000 . 1 . . . . . 551 THR H . 52042 1 32 . 1 . 1 21 21 THR N N 15 114.761 0.000 . 1 . . . . . 551 THR N . 52042 1 33 . 1 . 1 22 22 SER H H 1 8.343 0.000 . 1 . . . . . 552 SER H . 52042 1 34 . 1 . 1 22 22 SER N N 15 117.639 0.000 . 1 . . . . . 552 SER N . 52042 1 35 . 1 . 1 23 23 GLN H H 1 8.383 0.000 . 1 . . . . . 553 GLN H . 52042 1 36 . 1 . 1 23 23 GLN N N 15 121.841 0.000 . 1 . . . . . 553 GLN N . 52042 1 37 . 1 . 1 24 24 SER H H 1 8.205 0.000 . 1 . . . . . 554 SER H . 52042 1 38 . 1 . 1 24 24 SER N N 15 116.555 0.000 . 1 . . . . . 554 SER N . 52042 1 39 . 1 . 1 25 25 LYS H H 1 8.192 0.000 . 1 . . . . . 555 LYS H . 52042 1 40 . 1 . 1 25 25 LYS N N 15 122.753 0.000 . 1 . . . . . 555 LYS N . 52042 1 41 . 1 . 1 26 26 TYR H H 1 8.303 0.000 . 1 . . . . . 556 TYR H . 52042 1 42 . 1 . 1 26 26 TYR N N 15 120.660 0.000 . 1 . . . . . 556 TYR N . 52042 1 43 . 1 . 1 27 27 VAL H H 1 9.299 0.000 . 1 . . . . . 557 VAL H . 52042 1 44 . 1 . 1 27 27 VAL N N 15 120.646 0.000 . 1 . . . . . 557 VAL N . 52042 1 45 . 1 . 1 28 28 LYS H H 1 9.095 0.000 . 1 . . . . . 558 LYS H . 52042 1 46 . 1 . 1 28 28 LYS N N 15 130.098 0.000 . 1 . . . . . 558 LYS N . 52042 1 47 . 1 . 1 29 29 VAL H H 1 8.943 0.000 . 1 . . . . . 559 VAL H . 52042 1 48 . 1 . 1 29 29 VAL N N 15 119.878 0.000 . 1 . . . . . 559 VAL N . 52042 1 49 . 1 . 1 30 30 TRP H H 1 7.464 0.000 . 1 . . . . . 560 TRP H . 52042 1 50 . 1 . 1 30 30 TRP N N 15 121.509 0.000 . 1 . . . . . 560 TRP N . 52042 1 51 . 1 . 1 31 31 GLU H H 1 7.151 0.000 . 1 . . . . . 561 GLU H . 52042 1 52 . 1 . 1 31 31 GLU N N 15 126.333 0.000 . 1 . . . . . 561 GLU N . 52042 1 53 . 1 . 1 32 32 GLY H H 1 7.562 0.000 . 1 . . . . . 562 GLY H . 52042 1 54 . 1 . 1 32 32 GLY N N 15 109.872 0.000 . 1 . . . . . 562 GLY N . 52042 1 55 . 1 . 1 33 33 ASN H H 1 8.478 0.000 . 1 . . . . . 563 ASN H . 52042 1 56 . 1 . 1 33 33 ASN N N 15 117.035 0.000 . 1 . . . . . 563 ASN N . 52042 1 57 . 1 . 1 34 34 LEU H H 1 8.818 0.000 . 1 . . . . . 564 LEU H . 52042 1 58 . 1 . 1 34 34 LEU N N 15 122.110 0.000 . 1 . . . . . 564 LEU N . 52042 1 59 . 1 . 1 35 35 SER H H 1 9.011 0.000 . 1 . . . . . 565 SER H . 52042 1 60 . 1 . 1 35 35 SER N N 15 122.619 0.000 . 1 . . . . . 565 SER N . 52042 1 61 . 1 . 1 36 36 GLY H H 1 8.672 0.000 . 1 . . . . . 566 GLY H . 52042 1 62 . 1 . 1 36 36 GLY N N 15 111.290 0.000 . 1 . . . . . 566 GLY N . 52042 1 63 . 1 . 1 37 37 GLN H H 1 8.587 0.000 . 1 . . . . . 567 GLN H . 52042 1 64 . 1 . 1 37 37 GLN N N 15 120.968 0.000 . 1 . . . . . 567 GLN N . 52042 1 65 . 1 . 1 38 38 ARG H H 1 9.027 0.000 . 1 . . . . . 568 ARG H . 52042 1 66 . 1 . 1 38 38 ARG N N 15 123.458 0.000 . 1 . . . . . 568 ARG N . 52042 1 67 . 1 . 1 40 40 GLY H H 1 8.588 0.000 . 1 . . . . . 570 GLY H . 52042 1 68 . 1 . 1 40 40 GLY N N 15 104.370 0.000 . 1 . . . . . 570 GLY N . 52042 1 69 . 1 . 1 41 41 GLN H H 1 7.745 0.000 . 1 . . . . . 571 GLN H . 52042 1 70 . 1 . 1 41 41 GLN N N 15 119.776 0.000 . 1 . . . . . 571 GLN N . 52042 1 71 . 1 . 1 43 43 VAL H H 1 8.087 0.000 . 1 . . . . . 573 VAL H . 52042 1 72 . 1 . 1 43 43 VAL N N 15 120.505 0.000 . 1 . . . . . 573 VAL N . 52042 1 73 . 1 . 1 44 44 LEU H H 1 8.467 0.000 . 1 . . . . . 574 LEU H . 52042 1 74 . 1 . 1 44 44 LEU N N 15 128.343 0.000 . 1 . . . . . 574 LEU N . 52042 1 75 . 1 . 1 45 45 ILE H H 1 8.861 0.000 . 1 . . . . . 575 ILE H . 52042 1 76 . 1 . 1 45 45 ILE N N 15 126.871 0.000 . 1 . . . . . 575 ILE N . 52042 1 77 . 1 . 1 46 46 THR H H 1 7.291 0.000 . 1 . . . . . 576 THR H . 52042 1 78 . 1 . 1 46 46 THR N N 15 108.417 0.000 . 1 . . . . . 576 THR N . 52042 1 79 . 1 . 1 47 47 ARG H H 1 8.559 0.000 . 1 . . . . . 577 ARG H . 52042 1 80 . 1 . 1 47 47 ARG N N 15 125.385 0.000 . 1 . . . . . 577 ARG N . 52042 1 81 . 1 . 1 48 48 LEU H H 1 9.455 0.000 . 1 . . . . . 578 LEU H . 52042 1 82 . 1 . 1 48 48 LEU N N 15 125.063 0.000 . 1 . . . . . 578 LEU N . 52042 1 83 . 1 . 1 49 49 GLU H H 1 8.680 0.000 . 1 . . . . . 579 GLU H . 52042 1 84 . 1 . 1 49 49 GLU N N 15 116.727 0.000 . 1 . . . . . 579 GLU N . 52042 1 85 . 1 . 1 50 50 GLY H H 1 9.575 0.000 . 1 . . . . . 580 GLY H . 52042 1 86 . 1 . 1 50 50 GLY N N 15 108.992 0.000 . 1 . . . . . 580 GLY N . 52042 1 87 . 1 . 1 51 51 TYR H H 1 9.196 0.000 . 1 . . . . . 581 TYR H . 52042 1 88 . 1 . 1 51 51 TYR N N 15 122.046 0.000 . 1 . . . . . 581 TYR N . 52042 1 89 . 1 . 1 52 52 ARG H H 1 9.044 0.000 . 1 . . . . . 582 ARG H . 52042 1 90 . 1 . 1 52 52 ARG N N 15 117.308 0.000 . 1 . . . . . 582 ARG N . 52042 1 91 . 1 . 1 53 53 SER H H 1 9.553 0.000 . 1 . . . . . 583 SER H . 52042 1 92 . 1 . 1 53 53 SER N N 15 117.985 0.000 . 1 . . . . . 583 SER N . 52042 1 93 . 1 . 1 54 54 ALA H H 1 8.484 0.000 . 1 . . . . . 584 ALA H . 52042 1 94 . 1 . 1 54 54 ALA N N 15 128.180 0.000 . 1 . . . . . 584 ALA N . 52042 1 95 . 1 . 1 55 55 SER H H 1 7.860 0.000 . 1 . . . . . 585 SER H . 52042 1 96 . 1 . 1 55 55 SER N N 15 109.122 0.000 . 1 . . . . . 585 SER N . 52042 1 97 . 1 . 1 56 56 ALA H H 1 7.415 0.000 . 1 . . . . . 586 ALA H . 52042 1 98 . 1 . 1 56 56 ALA N N 15 125.657 0.000 . 1 . . . . . 586 ALA N . 52042 1 99 . 1 . 1 57 57 SER H H 1 8.286 0.000 . 1 . . . . . 587 SER H . 52042 1 100 . 1 . 1 57 57 SER N N 15 112.522 0.000 . 1 . . . . . 587 SER N . 52042 1 101 . 1 . 1 58 58 ASP H H 1 8.547 0.000 . 1 . . . . . 588 ASP H . 52042 1 102 . 1 . 1 58 58 ASP N N 15 123.433 0.000 . 1 . . . . . 588 ASP N . 52042 1 103 . 1 . 1 59 59 SER H H 1 8.133 0.000 . 1 . . . . . 589 SER H . 52042 1 104 . 1 . 1 59 59 SER N N 15 113.817 0.000 . 1 . . . . . 589 SER N . 52042 1 105 . 1 . 1 60 60 LEU H H 1 7.111 0.000 . 1 . . . . . 590 LEU H . 52042 1 106 . 1 . 1 60 60 LEU N N 15 121.034 0.000 . 1 . . . . . 590 LEU N . 52042 1 107 . 1 . 1 61 61 ALA H H 1 7.595 0.000 . 1 . . . . . 591 ALA H . 52042 1 108 . 1 . 1 61 61 ALA N N 15 118.751 0.000 . 1 . . . . . 591 ALA N . 52042 1 109 . 1 . 1 62 62 ALA H H 1 7.126 0.000 . 1 . . . . . 592 ALA H . 52042 1 110 . 1 . 1 62 62 ALA N N 15 122.925 0.000 . 1 . . . . . 592 ALA N . 52042 1 111 . 1 . 1 63 63 ASN H H 1 8.275 0.000 . 1 . . . . . 593 ASN H . 52042 1 112 . 1 . 1 63 63 ASN N N 15 112.117 0.000 . 1 . . . . . 593 ASN N . 52042 1 113 . 1 . 1 64 64 TRP H H 1 7.559 0.000 . 1 . . . . . 594 TRP H . 52042 1 114 . 1 . 1 64 64 TRP N N 15 120.716 0.000 . 1 . . . . . 594 TRP N . 52042 1 115 . 1 . 1 67 67 THR H H 1 7.182 0.000 . 1 . . . . . 597 THR H . 52042 1 116 . 1 . 1 67 67 THR N N 15 112.158 0.000 . 1 . . . . . 597 THR N . 52042 1 117 . 1 . 1 68 68 MET H H 1 9.273 0.000 . 1 . . . . . 598 MET H . 52042 1 118 . 1 . 1 68 68 MET N N 15 125.819 0.000 . 1 . . . . . 598 MET N . 52042 1 119 . 1 . 1 69 69 GLN H H 1 8.599 0.000 . 1 . . . . . 599 GLN H . 52042 1 120 . 1 . 1 69 69 GLN N N 15 123.231 0.000 . 1 . . . . . 599 GLN N . 52042 1 121 . 1 . 1 70 70 ILE H H 1 8.693 0.000 . 1 . . . . . 600 ILE H . 52042 1 122 . 1 . 1 70 70 ILE N N 15 126.506 0.000 . 1 . . . . . 600 ILE N . 52042 1 123 . 1 . 1 71 71 VAL H H 1 9.184 0.000 . 1 . . . . . 601 VAL H . 52042 1 124 . 1 . 1 71 71 VAL N N 15 125.171 0.000 . 1 . . . . . 601 VAL N . 52042 1 125 . 1 . 1 72 72 ARG H H 1 7.438 0.000 . 1 . . . . . 602 ARG H . 52042 1 126 . 1 . 1 72 72 ARG N N 15 116.034 0.000 . 1 . . . . . 602 ARG N . 52042 1 127 . 1 . 1 73 73 LEU H H 1 8.560 0.000 . 1 . . . . . 603 LEU H . 52042 1 128 . 1 . 1 73 73 LEU N N 15 120.964 0.000 . 1 . . . . . 603 LEU N . 52042 1 129 . 1 . 1 74 74 ILE H H 1 8.834 0.000 . 1 . . . . . 604 ILE H . 52042 1 130 . 1 . 1 74 74 ILE N N 15 116.210 0.000 . 1 . . . . . 604 ILE N . 52042 1 131 . 1 . 1 75 75 SER H H 1 8.902 0.000 . 1 . . . . . 605 SER H . 52042 1 132 . 1 . 1 75 75 SER N N 15 115.781 0.000 . 1 . . . . . 605 SER N . 52042 1 133 . 1 . 1 76 76 GLN H H 1 8.765 0.000 . 1 . . . . . 606 GLN H . 52042 1 134 . 1 . 1 76 76 GLN N N 15 124.953 0.000 . 1 . . . . . 606 GLN N . 52042 1 135 . 1 . 1 77 77 ASP H H 1 8.468 0.000 . 1 . . . . . 607 ASP H . 52042 1 136 . 1 . 1 77 77 ASP N N 15 120.119 0.000 . 1 . . . . . 607 ASP N . 52042 1 137 . 1 . 1 78 78 HIS H H 1 7.774 0.000 . 1 . . . . . 608 HIS H . 52042 1 138 . 1 . 1 78 78 HIS N N 15 118.419 0.000 . 1 . . . . . 608 HIS N . 52042 1 139 . 1 . 1 79 79 MET H H 1 7.868 0.000 . 1 . . . . . 609 MET H . 52042 1 140 . 1 . 1 79 79 MET N N 15 114.903 0.000 . 1 . . . . . 609 MET N . 52042 1 141 . 1 . 1 80 80 ASN H H 1 7.540 0.000 . 1 . . . . . 610 ASN H . 52042 1 142 . 1 . 1 80 80 ASN N N 15 114.926 0.000 . 1 . . . . . 610 ASN N . 52042 1 143 . 1 . 1 81 81 ASN H H 1 7.504 0.000 . 1 . . . . . 611 ASN H . 52042 1 144 . 1 . 1 81 81 ASN N N 15 119.372 0.000 . 1 . . . . . 611 ASN N . 52042 1 145 . 1 . 1 82 82 LYS H H 1 8.862 0.000 . 1 . . . . . 612 LYS H . 52042 1 146 . 1 . 1 82 82 LYS N N 15 126.436 0.000 . 1 . . . . . 612 LYS N . 52042 1 147 . 1 . 1 83 83 GLN H H 1 8.440 0.000 . 1 . . . . . 613 GLN H . 52042 1 148 . 1 . 1 83 83 GLN N N 15 118.114 0.000 . 1 . . . . . 613 GLN N . 52042 1 149 . 1 . 1 84 84 TYR H H 1 7.515 0.000 . 1 . . . . . 614 TYR H . 52042 1 150 . 1 . 1 84 84 TYR N N 15 116.263 0.000 . 1 . . . . . 614 TYR N . 52042 1 151 . 1 . 1 85 85 VAL H H 1 7.690 0.000 . 1 . . . . . 615 VAL H . 52042 1 152 . 1 . 1 85 85 VAL N N 15 120.586 0.000 . 1 . . . . . 615 VAL N . 52042 1 153 . 1 . 1 86 86 GLY H H 1 8.513 0.000 . 1 . . . . . 616 GLY H . 52042 1 154 . 1 . 1 86 86 GLY N N 15 111.601 0.000 . 1 . . . . . 616 GLY N . 52042 1 155 . 1 . 1 87 87 LYS H H 1 7.903 0.000 . 1 . . . . . 617 LYS H . 52042 1 156 . 1 . 1 87 87 LYS N N 15 118.417 0.000 . 1 . . . . . 617 LYS N . 52042 1 157 . 1 . 1 88 88 ALA H H 1 7.568 0.000 . 1 . . . . . 618 ALA H . 52042 1 158 . 1 . 1 88 88 ALA N N 15 120.862 0.000 . 1 . . . . . 618 ALA N . 52042 1 159 . 1 . 1 89 89 ASP H H 1 8.273 0.000 . 1 . . . . . 619 ASP H . 52042 1 160 . 1 . 1 89 89 ASP N N 15 118.460 0.000 . 1 . . . . . 619 ASP N . 52042 1 161 . 1 . 1 90 90 PHE H H 1 8.938 0.000 . 1 . . . . . 620 PHE H . 52042 1 162 . 1 . 1 90 90 PHE N N 15 120.985 0.000 . 1 . . . . . 620 PHE N . 52042 1 163 . 1 . 1 91 91 LEU H H 1 9.505 0.000 . 1 . . . . . 621 LEU H . 52042 1 164 . 1 . 1 91 91 LEU N N 15 126.478 0.000 . 1 . . . . . 621 LEU N . 52042 1 165 . 1 . 1 92 92 VAL H H 1 8.178 0.000 . 1 . . . . . 622 VAL H . 52042 1 166 . 1 . 1 92 92 VAL N N 15 119.278 0.000 . 1 . . . . . 622 VAL N . 52042 1 167 . 1 . 1 93 93 PHE H H 1 9.293 0.000 . 1 . . . . . 623 PHE H . 52042 1 168 . 1 . 1 93 93 PHE N N 15 122.998 0.000 . 1 . . . . . 623 PHE N . 52042 1 169 . 1 . 1 94 94 ARG H H 1 9.556 0.000 . 1 . . . . . 624 ARG H . 52042 1 170 . 1 . 1 94 94 ARG N N 15 122.194 0.000 . 1 . . . . . 624 ARG N . 52042 1 171 . 1 . 1 95 95 ALA H H 1 8.899 0.000 . 1 . . . . . 625 ALA H . 52042 1 172 . 1 . 1 95 95 ALA N N 15 128.288 0.000 . 1 . . . . . 625 ALA N . 52042 1 173 . 1 . 1 96 96 MET H H 1 8.664 0.000 . 1 . . . . . 626 MET H . 52042 1 174 . 1 . 1 96 96 MET N N 15 120.785 0.000 . 1 . . . . . 626 MET N . 52042 1 175 . 1 . 1 97 97 SER H H 1 7.836 0.000 . 1 . . . . . 627 SER H . 52042 1 176 . 1 . 1 97 97 SER N N 15 111.969 0.000 . 1 . . . . . 627 SER N . 52042 1 177 . 1 . 1 98 98 GLN H H 1 8.535 0.000 . 1 . . . . . 628 GLN H . 52042 1 178 . 1 . 1 98 98 GLN N N 15 121.199 0.000 . 1 . . . . . 628 GLN N . 52042 1 179 . 1 . 1 99 99 HIS H H 1 8.030 0.000 . 1 . . . . . 629 HIS H . 52042 1 180 . 1 . 1 99 99 HIS N N 15 122.614 0.000 . 1 . . . . . 629 HIS N . 52042 1 181 . 1 . 1 102 102 LEU H H 1 7.668 0.000 . 1 . . . . . 632 LEU H . 52042 1 182 . 1 . 1 102 102 LEU N N 15 115.454 0.000 . 1 . . . . . 632 LEU N . 52042 1 183 . 1 . 1 103 103 GLY H H 1 7.536 0.000 . 1 . . . . . 633 GLY H . 52042 1 184 . 1 . 1 103 103 GLY N N 15 106.082 0.000 . 1 . . . . . 633 GLY N . 52042 1 185 . 1 . 1 104 104 GLN H H 1 7.790 0.000 . 1 . . . . . 634 GLN H . 52042 1 186 . 1 . 1 104 104 GLN N N 15 121.277 0.000 . 1 . . . . . 634 GLN N . 52042 1 187 . 1 . 1 105 105 LEU H H 1 7.597 0.000 . 1 . . . . . 635 LEU H . 52042 1 188 . 1 . 1 105 105 LEU N N 15 118.455 0.000 . 1 . . . . . 635 LEU N . 52042 1 189 . 1 . 1 106 106 GLN H H 1 7.468 0.000 . 1 . . . . . 636 GLN H . 52042 1 190 . 1 . 1 106 106 GLN N N 15 116.428 0.000 . 1 . . . . . 636 GLN N . 52042 1 191 . 1 . 1 107 107 ASP H H 1 8.661 0.000 . 1 . . . . . 637 ASP H . 52042 1 192 . 1 . 1 107 107 ASP N N 15 120.258 0.000 . 1 . . . . . 637 ASP N . 52042 1 193 . 1 . 1 108 108 LYS H H 1 8.034 0.000 . 1 . . . . . 638 LYS H . 52042 1 194 . 1 . 1 108 108 LYS N N 15 114.957 0.000 . 1 . . . . . 638 LYS N . 52042 1 195 . 1 . 1 109 109 LYS H H 1 7.733 0.000 . 1 . . . . . 639 LYS H . 52042 1 196 . 1 . 1 109 109 LYS N N 15 117.453 0.000 . 1 . . . . . 639 LYS N . 52042 1 197 . 1 . 1 110 110 LEU H H 1 8.390 0.000 . 1 . . . . . 640 LEU H . 52042 1 198 . 1 . 1 110 110 LEU N N 15 119.785 0.000 . 1 . . . . . 640 LEU N . 52042 1 199 . 1 . 1 111 111 CYS H H 1 9.506 0.000 . 1 . . . . . 641 CYS H . 52042 1 200 . 1 . 1 111 111 CYS N N 15 116.058 0.000 . 1 . . . . . 641 CYS N . 52042 1 201 . 1 . 1 112 112 ALA H H 1 9.239 0.000 . 1 . . . . . 642 ALA H . 52042 1 202 . 1 . 1 112 112 ALA N N 15 124.472 0.000 . 1 . . . . . 642 ALA N . 52042 1 203 . 1 . 1 113 113 VAL H H 1 8.591 0.000 . 1 . . . . . 643 VAL H . 52042 1 204 . 1 . 1 113 113 VAL N N 15 121.216 0.000 . 1 . . . . . 643 VAL N . 52042 1 205 . 1 . 1 114 114 ILE H H 1 9.355 0.000 . 1 . . . . . 644 ILE H . 52042 1 206 . 1 . 1 114 114 ILE N N 15 129.715 0.000 . 1 . . . . . 644 ILE N . 52042 1 207 . 1 . 1 115 115 GLN H H 1 8.346 0.000 . 1 . . . . . 645 GLN H . 52042 1 208 . 1 . 1 115 115 GLN N N 15 126.929 0.000 . 1 . . . . . 645 GLN N . 52042 1 209 . 1 . 1 116 116 LEU H H 1 8.027 0.000 . 1 . . . . . 646 LEU H . 52042 1 210 . 1 . 1 116 116 LEU N N 15 128.999 0.000 . 1 . . . . . 646 LEU N . 52042 1 211 . 1 . 1 118 118 SER H H 1 9.371 0.000 . 1 . . . . . 648 SER H . 52042 1 212 . 1 . 1 118 118 SER N N 15 112.974 0.000 . 1 . . . . . 648 SER N . 52042 1 213 . 1 . 1 119 119 GLN H H 1 7.285 0.000 . 1 . . . . . 649 GLN H . 52042 1 214 . 1 . 1 119 119 GLN N N 15 119.390 0.000 . 1 . . . . . 649 GLN N . 52042 1 215 . 1 . 1 120 120 THR H H 1 8.921 0.000 . 1 . . . . . 650 THR H . 52042 1 216 . 1 . 1 120 120 THR N N 15 116.636 0.000 . 1 . . . . . 650 THR N . 52042 1 217 . 1 . 1 121 121 LEU H H 1 8.897 0.000 . 1 . . . . . 651 LEU H . 52042 1 218 . 1 . 1 121 121 LEU N N 15 129.109 0.000 . 1 . . . . . 651 LEU N . 52042 1 219 . 1 . 1 122 122 LEU H H 1 8.971 0.000 . 1 . . . . . 652 LEU H . 52042 1 220 . 1 . 1 122 122 LEU N N 15 126.400 0.000 . 1 . . . . . 652 LEU N . 52042 1 221 . 1 . 1 123 123 LEU H H 1 9.081 0.000 . 1 . . . . . 653 LEU H . 52042 1 222 . 1 . 1 123 123 LEU N N 15 123.559 0.000 . 1 . . . . . 653 LEU N . 52042 1 223 . 1 . 1 124 124 SER H H 1 9.249 0.000 . 1 . . . . . 654 SER H . 52042 1 224 . 1 . 1 124 124 SER N N 15 118.626 0.000 . 1 . . . . . 654 SER N . 52042 1 225 . 1 . 1 125 125 VAL H H 1 9.071 0.000 . 1 . . . . . 655 VAL H . 52042 1 226 . 1 . 1 125 125 VAL N N 15 121.913 0.000 . 1 . . . . . 655 VAL N . 52042 1 227 . 1 . 1 126 126 SER H H 1 8.498 0.000 . 1 . . . . . 656 SER H . 52042 1 228 . 1 . 1 126 126 SER N N 15 122.026 0.000 . 1 . . . . . 656 SER N . 52042 1 229 . 1 . 1 127 127 ASP H H 1 8.543 0.000 . 1 . . . . . 657 ASP H . 52042 1 230 . 1 . 1 127 127 ASP N N 15 117.917 0.000 . 1 . . . . . 657 ASP N . 52042 1 231 . 1 . 1 128 128 LYS H H 1 8.230 0.000 . 1 . . . . . 658 LYS H . 52042 1 232 . 1 . 1 128 128 LYS N N 15 120.566 0.000 . 1 . . . . . 658 LYS N . 52042 1 233 . 1 . 1 129 129 ALA H H 1 8.406 0.000 . 1 . . . . . 659 ALA H . 52042 1 234 . 1 . 1 129 129 ALA N N 15 124.355 0.000 . 1 . . . . . 659 ALA N . 52042 1 235 . 1 . 1 130 130 CYS H H 1 8.426 0.000 . 1 . . . . . 660 CYS H . 52042 1 236 . 1 . 1 130 130 CYS N N 15 109.939 0.000 . 1 . . . . . 660 CYS N . 52042 1 237 . 1 . 1 131 131 ARG H H 1 8.212 0.000 . 1 . . . . . 661 ARG H . 52042 1 238 . 1 . 1 131 131 ARG N N 15 121.938 0.000 . 1 . . . . . 661 ARG N . 52042 1 239 . 1 . 1 132 132 LEU H H 1 9.319 0.000 . 1 . . . . . 662 LEU H . 52042 1 240 . 1 . 1 132 132 LEU N N 15 126.719 0.000 . 1 . . . . . 662 LEU N . 52042 1 241 . 1 . 1 133 133 ILE H H 1 9.035 0.000 . 1 . . . . . 663 ILE H . 52042 1 242 . 1 . 1 133 133 ILE N N 15 122.276 0.000 . 1 . . . . . 663 ILE N . 52042 1 243 . 1 . 1 134 134 GLY H H 1 8.973 0.000 . 1 . . . . . 664 GLY H . 52042 1 244 . 1 . 1 134 134 GLY N N 15 111.592 0.000 . 1 . . . . . 664 GLY N . 52042 1 245 . 1 . 1 135 135 MET H H 1 9.168 0.000 . 1 . . . . . 665 MET H . 52042 1 246 . 1 . 1 135 135 MET N N 15 124.316 0.000 . 1 . . . . . 665 MET N . 52042 1 247 . 1 . 1 136 136 LEU H H 1 8.994 0.000 . 1 . . . . . 666 LEU H . 52042 1 248 . 1 . 1 136 136 LEU N N 15 128.291 0.000 . 1 . . . . . 666 LEU N . 52042 1 249 . 1 . 1 137 137 PHE H H 1 9.517 0.000 . 1 . . . . . 667 PHE H . 52042 1 250 . 1 . 1 137 137 PHE N N 15 127.341 0.000 . 1 . . . . . 667 PHE N . 52042 1 251 . 1 . 1 139 139 GLY H H 1 8.269 0.000 . 1 . . . . . 669 GLY H . 52042 1 252 . 1 . 1 139 139 GLY N N 15 110.215 0.000 . 1 . . . . . 669 GLY N . 52042 1 253 . 1 . 1 140 140 ASP H H 1 8.182 0.000 . 1 . . . . . 670 ASP H . 52042 1 254 . 1 . 1 140 140 ASP N N 15 118.231 0.000 . 1 . . . . . 670 ASP N . 52042 1 255 . 1 . 1 141 141 MET H H 1 7.924 0.000 . 1 . . . . . 671 MET H . 52042 1 256 . 1 . 1 141 141 MET N N 15 120.536 0.000 . 1 . . . . . 671 MET N . 52042 1 257 . 1 . 1 142 142 VAL H H 1 8.080 0.000 . 1 . . . . . 672 VAL H . 52042 1 258 . 1 . 1 142 142 VAL N N 15 122.813 0.000 . 1 . . . . . 672 VAL N . 52042 1 259 . 1 . 1 143 143 VAL H H 1 7.820 0.000 . 1 . . . . . 673 VAL H . 52042 1 260 . 1 . 1 143 143 VAL N N 15 121.984 0.000 . 1 . . . . . 673 VAL N . 52042 1 261 . 1 . 1 144 144 PHE H H 1 7.828 0.000 . 1 . . . . . 674 PHE H . 52042 1 262 . 1 . 1 144 144 PHE N N 15 121.876 0.000 . 1 . . . . . 674 PHE N . 52042 1 263 . 1 . 1 145 145 LYS H H 1 8.133 0.000 . 1 . . . . . 675 LYS H . 52042 1 264 . 1 . 1 145 145 LYS N N 15 123.641 0.000 . 1 . . . . . 675 LYS N . 52042 1 265 . 1 . 1 147 147 GLN H H 1 8.503 0.000 . 1 . . . . . 677 GLN H . 52042 1 266 . 1 . 1 147 147 GLN N N 15 121.068 0.000 . 1 . . . . . 677 GLN N . 52042 1 267 . 1 . 1 148 148 ILE H H 1 8.189 0.000 . 1 . . . . . 678 ILE H . 52042 1 268 . 1 . 1 148 148 ILE N N 15 123.948 0.000 . 1 . . . . . 678 ILE N . 52042 1 269 . 1 . 1 150 150 ASN H H 1 7.997 0.000 . 1 . . . . . 680 ASN H . 52042 1 270 . 1 . 1 150 150 ASN N N 15 124.693 0.000 . 1 . . . . . 680 ASN N . 52042 1 stop_ save_