################################### # 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 27747 _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' . . . 27747 1 3 '3D HNCACB' . . . 27747 1 4 '3D HNCO' . . . 27747 1 6 '3D (H)C(CCO)NH' . . . 27747 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.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 3 3 MET H H 1 8.483 0.007 . 1 . . . . . 487 MET H . 27747 1 2 . 1 1 3 3 MET N N 15 120.917 0.107 . 1 . . . . . 487 MET N . 27747 1 3 . 1 1 4 4 GLY H H 1 8.312 0.005 . 1 . . . . . 488 GLY H . 27747 1 4 . 1 1 4 4 GLY N N 15 109.700 0.018 . 1 . . . . . 488 GLY N . 27747 1 5 . 1 1 5 5 ASN H H 1 8.650 0.003 . 1 . . . . . 489 ASN H . 27747 1 6 . 1 1 5 5 ASN HD21 H 1 7.770 0.000 . 1 . . . . . 489 ASN HD21 . 27747 1 7 . 1 1 5 5 ASN N N 15 119.857 0.014 . 1 . . . . . 489 ASN N . 27747 1 8 . 1 1 5 5 ASN ND2 N 15 112.103 0.000 . 1 . . . . . 489 ASN ND2 . 27747 1 9 . 1 1 6 6 SER H H 1 8.857 0.003 . 1 . . . . . 490 SER H . 27747 1 10 . 1 1 6 6 SER N N 15 118.229 0.008 . 1 . . . . . 490 SER N . 27747 1 11 . 1 1 7 7 GLU H H 1 8.664 0.002 . 1 . . . . . 491 GLU H . 27747 1 12 . 1 1 7 7 GLU N N 15 123.664 0.011 . 1 . . . . . 491 GLU N . 27747 1 13 . 1 1 8 8 ALA H H 1 8.167 0.002 . 1 . . . . . 492 ALA H . 27747 1 14 . 1 1 8 8 ALA N N 15 122.430 0.012 . 1 . . . . . 492 ALA N . 27747 1 15 . 1 1 9 9 ASP H H 1 7.783 0.002 . 1 . . . . . 493 ASP H . 27747 1 16 . 1 1 9 9 ASP N N 15 120.801 0.013 . 1 . . . . . 493 ASP N . 27747 1 17 . 1 1 10 10 ARG H H 1 8.038 0.002 . 1 . . . . . 494 ARG H . 27747 1 18 . 1 1 10 10 ARG HE H 1 7.510 0.002 . 1 . . . . . 494 ARG HE . 27747 1 19 . 1 1 10 10 ARG N N 15 119.719 0.009 . 1 . . . . . 494 ARG N . 27747 1 20 . 1 1 10 10 ARG NE N 15 84.070 0.574 . 1 . . . . . 494 ARG NE . 27747 1 21 . 1 1 11 11 GLN H H 1 8.199 0.002 . 1 . . . . . 495 GLN H . 27747 1 22 . 1 1 11 11 GLN HE21 H 1 6.622 0.000 . 1 . . . . . 495 GLN HE21 . 27747 1 23 . 1 1 11 11 GLN HE22 H 1 7.405 0.000 . 1 . . . . . 495 GLN HE22 . 27747 1 24 . 1 1 11 11 GLN N N 15 117.872 0.016 . 1 . . . . . 495 GLN N . 27747 1 25 . 1 1 11 11 GLN NE2 N 15 111.218 0.000 . 1 . . . . . 495 GLN NE2 . 27747 1 26 . 1 1 12 12 LEU H H 1 8.184 0.012 . 1 . . . . . 496 LEU H . 27747 1 27 . 1 1 12 12 LEU N N 15 124.398 0.026 . 1 . . . . . 496 LEU N . 27747 1 28 . 1 1 13 13 LEU H H 1 8.331 0.006 . 1 . . . . . 497 LEU H . 27747 1 29 . 1 1 13 13 LEU N N 15 121.237 0.015 . 1 . . . . . 497 LEU N . 27747 1 30 . 1 1 14 14 GLU H H 1 8.035 0.001 . 1 . . . . . 498 GLU H . 27747 1 31 . 1 1 14 14 GLU N N 15 116.513 0.014 . 1 . . . . . 498 GLU N . 27747 1 32 . 1 1 15 15 ALA H H 1 8.231 0.002 . 1 . . . . . 499 ALA H . 27747 1 33 . 1 1 15 15 ALA N N 15 123.726 0.012 . 1 . . . . . 499 ALA N . 27747 1 34 . 1 1 16 16 ALA H H 1 8.448 0.002 . 1 . . . . . 500 ALA H . 27747 1 35 . 1 1 16 16 ALA N N 15 122.144 0.014 . 1 . . . . . 500 ALA N . 27747 1 36 . 1 1 17 17 LYS H H 1 7.334 0.001 . 1 . . . . . 501 LYS H . 27747 1 37 . 1 1 17 17 LYS N N 15 115.400 0.013 . 1 . . . . . 501 LYS N . 27747 1 38 . 1 1 18 18 ALA H H 1 7.760 0.002 . 1 . . . . . 502 ALA H . 27747 1 39 . 1 1 18 18 ALA N N 15 118.146 0.014 . 1 . . . . . 502 ALA N . 27747 1 40 . 1 1 19 19 GLY H H 1 7.657 0.002 . 1 . . . . . 503 GLY H . 27747 1 41 . 1 1 19 19 GLY N N 15 106.581 0.019 . 1 . . . . . 503 GLY N . 27747 1 42 . 1 1 20 20 ASP H H 1 8.135 0.002 . 1 . . . . . 504 ASP H . 27747 1 43 . 1 1 20 20 ASP N N 15 120.570 0.009 . 1 . . . . . 504 ASP N . 27747 1 44 . 1 1 21 21 VAL H H 1 7.756 0.002 . 1 . . . . . 505 VAL H . 27747 1 45 . 1 1 21 21 VAL N N 15 126.354 0.013 . 1 . . . . . 505 VAL N . 27747 1 46 . 1 1 22 22 GLU H H 1 8.360 0.002 . 1 . . . . . 506 GLU H . 27747 1 47 . 1 1 22 22 GLU N N 15 120.481 0.015 . 1 . . . . . 506 GLU N . 27747 1 48 . 1 1 23 23 THR H H 1 7.300 0.002 . 1 . . . . . 507 THR H . 27747 1 49 . 1 1 23 23 THR N N 15 118.827 0.015 . 1 . . . . . 507 THR N . 27747 1 50 . 1 1 24 24 VAL H H 1 7.618 0.002 . 1 . . . . . 508 VAL H . 27747 1 51 . 1 1 24 24 VAL N N 15 122.169 0.013 . 1 . . . . . 508 VAL N . 27747 1 52 . 1 1 25 25 LYS H H 1 8.064 0.002 . 1 . . . . . 509 LYS H . 27747 1 53 . 1 1 25 25 LYS N N 15 117.338 0.021 . 1 . . . . . 509 LYS N . 27747 1 54 . 1 1 26 26 LYS H H 1 7.139 0.001 . 1 . . . . . 510 LYS H . 27747 1 55 . 1 1 26 26 LYS N N 15 117.649 0.013 . 1 . . . . . 510 LYS N . 27747 1 56 . 1 1 27 27 LEU H H 1 7.454 0.001 . 1 . . . . . 511 LEU H . 27747 1 57 . 1 1 27 27 LEU N N 15 115.654 0.010 . 1 . . . . . 511 LEU N . 27747 1 58 . 1 1 28 28 CYS H H 1 8.166 0.001 . 1 . . . . . 512 CYS H . 27747 1 59 . 1 1 28 28 CYS N N 15 121.769 0.034 . 1 . . . . . 512 CYS N . 27747 1 60 . 1 1 29 29 THR H H 1 8.371 0.005 . 1 . . . . . 513 THR H . 27747 1 61 . 1 1 29 29 THR N N 15 123.265 0.274 . 1 . . . . . 513 THR N . 27747 1 62 . 1 1 30 30 VAL H H 1 8.720 0.001 . 1 . . . . . 514 VAL H . 27747 1 63 . 1 1 30 30 VAL N N 15 119.290 0.003 . 1 . . . . . 514 VAL N . 27747 1 64 . 1 1 31 31 GLN H H 1 7.815 0.002 . 1 . . . . . 515 GLN H . 27747 1 65 . 1 1 31 31 GLN HE21 H 1 6.878 0.000 . 1 . . . . . 515 GLN HE21 . 27747 1 66 . 1 1 31 31 GLN HE22 H 1 7.580 0.000 . 1 . . . . . 515 GLN HE22 . 27747 1 67 . 1 1 31 31 GLN N N 15 116.787 0.018 . 1 . . . . . 515 GLN N . 27747 1 68 . 1 1 31 31 GLN NE2 N 15 112.929 0.000 . 1 . . . . . 515 GLN NE2 . 27747 1 69 . 1 1 32 32 SER H H 1 8.117 0.002 . 1 . . . . . 516 SER H . 27747 1 70 . 1 1 32 32 SER N N 15 116.930 0.019 . 1 . . . . . 516 SER N . 27747 1 71 . 1 1 33 33 VAL H H 1 8.113 0.012 . 1 . . . . . 517 VAL H . 27747 1 72 . 1 1 33 33 VAL N N 15 122.799 0.022 . 1 . . . . . 517 VAL N . 27747 1 73 . 1 1 34 34 ASN H H 1 7.635 0.002 . 1 . . . . . 518 ASN H . 27747 1 74 . 1 1 34 34 ASN HD21 H 1 7.744 0.000 . 1 . . . . . 518 ASN HD21 . 27747 1 75 . 1 1 34 34 ASN HD22 H 1 6.503 0.000 . 1 . . . . . 518 ASN HD22 . 27747 1 76 . 1 1 34 34 ASN N N 15 116.328 0.013 . 1 . . . . . 518 ASN N . 27747 1 77 . 1 1 34 34 ASN ND2 N 15 114.664 0.000 . 1 . . . . . 518 ASN ND2 . 27747 1 78 . 1 1 35 35 CYS H H 1 7.499 0.002 . 1 . . . . . 519 CYS H . 27747 1 79 . 1 1 35 35 CYS N N 15 118.411 0.012 . 1 . . . . . 519 CYS N . 27747 1 80 . 1 1 36 36 ARG H H 1 7.846 0.002 . 1 . . . . . 520 ARG H . 27747 1 81 . 1 1 36 36 ARG N N 15 113.265 0.011 . 1 . . . . . 520 ARG N . 27747 1 82 . 1 1 37 37 ASP H H 1 8.679 0.006 . 1 . . . . . 521 ASP H . 27747 1 83 . 1 1 37 37 ASP N N 15 120.289 0.025 . 1 . . . . . 521 ASP N . 27747 1 84 . 1 1 38 38 ILE H H 1 8.216 0.002 . 1 . . . . . 522 ILE H . 27747 1 85 . 1 1 38 38 ILE N N 15 126.776 0.013 . 1 . . . . . 522 ILE N . 27747 1 86 . 1 1 39 39 GLU H H 1 8.064 0.002 . 1 . . . . . 523 GLU H . 27747 1 87 . 1 1 39 39 GLU N N 15 119.792 0.012 . 1 . . . . . 523 GLU N . 27747 1 88 . 1 1 40 40 GLY H H 1 7.591 0.002 . 1 . . . . . 524 GLY H . 27747 1 89 . 1 1 40 40 GLY N N 15 109.186 0.010 . 1 . . . . . 524 GLY N . 27747 1 90 . 1 1 42 42 GLN H H 1 8.357 0.002 . 1 . . . . . 526 GLN H . 27747 1 91 . 1 1 42 42 GLN HE21 H 1 6.696 0.000 . 1 . . . . . 526 GLN HE21 . 27747 1 92 . 1 1 42 42 GLN HE22 H 1 7.376 0.000 . 1 . . . . . 526 GLN HE22 . 27747 1 93 . 1 1 42 42 GLN N N 15 113.122 0.012 . 1 . . . . . 526 GLN N . 27747 1 94 . 1 1 42 42 GLN NE2 N 15 111.782 0.000 . 1 . . . . . 526 GLN NE2 . 27747 1 95 . 1 1 43 43 SER H H 1 7.429 0.002 . 1 . . . . . 527 SER H . 27747 1 96 . 1 1 43 43 SER N N 15 112.667 0.018 . 1 . . . . . 527 SER N . 27747 1 97 . 1 1 44 44 THR H H 1 8.213 0.004 . 1 . . . . . 528 THR H . 27747 1 98 . 1 1 44 44 THR N N 15 115.105 0.020 . 1 . . . . . 528 THR N . 27747 1 99 . 1 1 46 46 LEU H H 1 8.897 0.003 . 1 . . . . . 530 LEU H . 27747 1 100 . 1 1 46 46 LEU N N 15 117.299 0.013 . 1 . . . . . 530 LEU N . 27747 1 101 . 1 1 47 47 HIS H H 1 7.899 0.002 . 1 . . . . . 531 HIS H . 27747 1 102 . 1 1 47 47 HIS HE2 H 1 12.055 0.004 . 1 . . . . . 531 HIS HE2 . 27747 1 103 . 1 1 47 47 HIS N N 15 118.030 0.014 . 1 . . . . . 531 HIS N . 27747 1 104 . 1 1 47 47 HIS NE2 N 15 169.16 0.566 . 1 . . . . . 531 HIS NE2 . 27747 1 105 . 1 1 48 48 PHE H H 1 7.532 0.001 . 1 . . . . . 532 PHE H . 27747 1 106 . 1 1 48 48 PHE N N 15 118.002 0.013 . 1 . . . . . 532 PHE N . 27747 1 107 . 1 1 49 49 ALA H H 1 8.969 0.003 . 1 . . . . . 533 ALA H . 27747 1 108 . 1 1 49 49 ALA N N 15 121.668 0.005 . 1 . . . . . 533 ALA N . 27747 1 109 . 1 1 50 50 ALA H H 1 8.399 0.001 . 1 . . . . . 534 ALA H . 27747 1 110 . 1 1 50 50 ALA N N 15 117.604 0.011 . 1 . . . . . 534 ALA N . 27747 1 111 . 1 1 51 51 GLY H H 1 8.226 0.003 . 1 . . . . . 535 GLY H . 27747 1 112 . 1 1 51 51 GLY N N 15 103.475 0.022 . 1 . . . . . 535 GLY N . 27747 1 113 . 1 1 52 52 TYR H H 1 7.823 0.002 . 1 . . . . . 536 TYR H . 27747 1 114 . 1 1 52 52 TYR N N 15 115.946 0.015 . 1 . . . . . 536 TYR N . 27747 1 115 . 1 1 53 53 ASN H H 1 7.349 0.001 . 1 . . . . . 537 ASN H . 27747 1 116 . 1 1 53 53 ASN HD21 H 1 6.563 0.000 . 1 . . . . . 537 ASN HD21 . 27747 1 117 . 1 1 53 53 ASN HD22 H 1 7.119 0.000 . 1 . . . . . 537 ASN HD22 . 27747 1 118 . 1 1 53 53 ASN N N 15 117.346 0.016 . 1 . . . . . 537 ASN N . 27747 1 119 . 1 1 53 53 ASN ND2 N 15 107.053 0.000 . 1 . . . . . 537 ASN ND2 . 27747 1 120 . 1 1 54 54 ARG H H 1 8.774 0.003 . 1 . . . . . 538 ARG H . 27747 1 121 . 1 1 54 54 ARG HE H 1 6.654 0.002 . 1 . . . . . 538 ARG HE . 27747 1 122 . 1 1 54 54 ARG N N 15 117.567 0.014 . 1 . . . . . 538 ARG N . 27747 1 123 . 1 1 54 54 ARG NE N 15 86.051 0.565 . 1 . . . . . 538 ARG NE . 27747 1 124 . 1 1 55 55 VAL H H 1 7.490 0.001 . 1 . . . . . 539 VAL H . 27747 1 125 . 1 1 55 55 VAL N N 15 123.554 0.013 . 1 . . . . . 539 VAL N . 27747 1 126 . 1 1 56 56 SER H H 1 8.548 0.002 . 1 . . . . . 540 SER H . 27747 1 127 . 1 1 56 56 SER N N 15 114.085 0.018 . 1 . . . . . 540 SER N . 27747 1 128 . 1 1 57 57 VAL H H 1 7.148 0.002 . 1 . . . . . 541 VAL H . 27747 1 129 . 1 1 57 57 VAL N N 15 122.664 0.018 . 1 . . . . . 541 VAL N . 27747 1 130 . 1 1 58 58 VAL H H 1 8.557 0.002 . 1 . . . . . 542 VAL H . 27747 1 131 . 1 1 58 58 VAL N N 15 121.668 0.010 . 1 . . . . . 542 VAL N . 27747 1 132 . 1 1 59 59 GLU H H 1 8.359 0.011 . 1 . . . . . 543 GLU H . 27747 1 133 . 1 1 59 59 GLU N N 15 117.310 0.027 . 1 . . . . . 543 GLU N . 27747 1 134 . 1 1 60 60 TYR H H 1 7.554 0.002 . 1 . . . . . 544 TYR H . 27747 1 135 . 1 1 60 60 TYR N N 15 118.748 0.008 . 1 . . . . . 544 TYR N . 27747 1 136 . 1 1 61 61 LEU H H 1 9.063 0.003 . 1 . . . . . 545 LEU H . 27747 1 137 . 1 1 61 61 LEU N N 15 119.766 0.028 . 1 . . . . . 545 LEU N . 27747 1 138 . 1 1 62 62 LEU H H 1 8.334 0.002 . 1 . . . . . 546 LEU H . 27747 1 139 . 1 1 62 62 LEU N N 15 119.352 0.020 . 1 . . . . . 546 LEU N . 27747 1 140 . 1 1 63 63 GLN H H 1 7.499 0.001 . 1 . . . . . 547 GLN H . 27747 1 141 . 1 1 63 63 GLN HE21 H 1 6.759 0.000 . 1 . . . . . 547 GLN HE21 . 27747 1 142 . 1 1 63 63 GLN HE22 H 1 7.423 0.000 . 1 . . . . . 547 GLN HE22 . 27747 1 143 . 1 1 63 63 GLN N N 15 117.219 0.013 . 1 . . . . . 547 GLN N . 27747 1 144 . 1 1 63 63 GLN NE2 N 15 111.957 0.000 . 1 . . . . . 547 GLN NE2 . 27747 1 145 . 1 1 64 64 HIS H H 1 7.406 0.002 . 1 . . . . . 548 HIS H . 27747 1 146 . 1 1 64 64 HIS N N 15 117.161 0.006 . 1 . . . . . 548 HIS N . 27747 1 147 . 1 1 65 65 GLY H H 1 7.388 0.002 . 1 . . . . . 549 GLY H . 27747 1 148 . 1 1 65 65 GLY N N 15 103.949 0.025 . 1 . . . . . 549 GLY N . 27747 1 149 . 1 1 66 66 ALA H H 1 7.964 0.002 . 1 . . . . . 550 ALA H . 27747 1 150 . 1 1 66 66 ALA N N 15 123.527 0.010 . 1 . . . . . 550 ALA N . 27747 1 151 . 1 1 67 67 ASP H H 1 9.018 0.004 . 1 . . . . . 551 ASP H . 27747 1 152 . 1 1 67 67 ASP N N 15 121.670 0.011 . 1 . . . . . 551 ASP N . 27747 1 153 . 1 1 68 68 VAL H H 1 8.449 0.003 . 1 . . . . . 552 VAL H . 27747 1 154 . 1 1 68 68 VAL N N 15 125.093 0.025 . 1 . . . . . 552 VAL N . 27747 1 155 . 1 1 69 69 HIS H H 1 7.970 0.001 . 1 . . . . . 553 HIS H . 27747 1 156 . 1 1 69 69 HIS N N 15 118.047 0.008 . 1 . . . . . 553 HIS N . 27747 1 157 . 1 1 70 70 ALA H H 1 6.748 0.001 . 1 . . . . . 554 ALA H . 27747 1 158 . 1 1 70 70 ALA N N 15 124.326 0.014 . 1 . . . . . 554 ALA N . 27747 1 159 . 1 1 71 71 LYS H H 1 8.554 0.003 . 1 . . . . . 555 LYS H . 27747 1 160 . 1 1 71 71 LYS N N 15 120.394 0.008 . 1 . . . . . 555 LYS N . 27747 1 161 . 1 1 72 72 ASP H H 1 8.656 0.002 . 1 . . . . . 556 ASP H . 27747 1 162 . 1 1 72 72 ASP N N 15 125.316 0.016 . 1 . . . . . 556 ASP N . 27747 1 163 . 1 1 73 73 LYS H H 1 8.400 0.003 . 1 . . . . . 557 LYS H . 27747 1 164 . 1 1 73 73 LYS N N 15 117.406 0.047 . 1 . . . . . 557 LYS N . 27747 1 165 . 1 1 74 74 GLY H H 1 8.247 0.002 . 1 . . . . . 558 GLY H . 27747 1 166 . 1 1 74 74 GLY N N 15 106.725 0.014 . 1 . . . . . 558 GLY N . 27747 1 167 . 1 1 75 75 GLY H H 1 8.339 0.002 . 1 . . . . . 559 GLY H . 27747 1 168 . 1 1 75 75 GLY N N 15 110.108 0.022 . 1 . . . . . 559 GLY N . 27747 1 169 . 1 1 76 76 LEU H H 1 8.354 0.003 . 1 . . . . . 560 LEU H . 27747 1 170 . 1 1 76 76 LEU N N 15 121.278 0.010 . 1 . . . . . 560 LEU N . 27747 1 171 . 1 1 77 77 VAL H H 1 10.283 0.003 . 1 . . . . . 561 VAL H . 27747 1 172 . 1 1 77 77 VAL N N 15 122.420 0.015 . 1 . . . . . 561 VAL N . 27747 1 173 . 1 1 79 79 LEU H H 1 8.587 0.002 . 1 . . . . . 563 LEU H . 27747 1 174 . 1 1 79 79 LEU N N 15 114.696 0.016 . 1 . . . . . 563 LEU N . 27747 1 175 . 1 1 80 80 HIS H H 1 8.119 0.001 . 1 . . . . . 564 HIS H . 27747 1 176 . 1 1 80 80 HIS N N 15 118.983 0.026 . 1 . . . . . 564 HIS N . 27747 1 177 . 1 1 81 81 ASN H H 1 7.129 0.001 . 1 . . . . . 565 ASN H . 27747 1 178 . 1 1 81 81 ASN HD21 H 1 6.825 0.000 . 1 . . . . . 565 ASN HD21 . 27747 1 179 . 1 1 81 81 ASN HD22 H 1 7.140 0.000 . 1 . . . . . 565 ASN HD22 . 27747 1 180 . 1 1 81 81 ASN N N 15 116.035 0.015 . 1 . . . . . 565 ASN N . 27747 1 181 . 1 1 81 81 ASN ND2 N 15 106.615 0.000 . 1 . . . . . 565 ASN ND2 . 27747 1 182 . 1 1 82 82 ALA H H 1 7.811 0.002 . 1 . . . . . 566 ALA H . 27747 1 183 . 1 1 82 82 ALA N N 15 118.608 0.014 . 1 . . . . . 566 ALA N . 27747 1 184 . 1 1 83 83 CYS H H 1 7.646 0.002 . 1 . . . . . 567 CYS H . 27747 1 185 . 1 1 83 83 CYS N N 15 113.906 0.008 . 1 . . . . . 567 CYS N . 27747 1 186 . 1 1 84 84 SER H H 1 8.397 0.002 . 1 . . . . . 568 SER H . 27747 1 187 . 1 1 84 84 SER N N 15 113.421 0.019 . 1 . . . . . 568 SER N . 27747 1 188 . 1 1 85 85 TYR H H 1 6.940 0.001 . 1 . . . . . 569 TYR H . 27747 1 189 . 1 1 85 85 TYR N N 15 112.815 0.016 . 1 . . . . . 569 TYR N . 27747 1 190 . 1 1 86 86 GLY H H 1 7.245 0.002 . 1 . . . . . 570 GLY H . 27747 1 191 . 1 1 86 86 GLY N N 15 107.331 0.017 . 1 . . . . . 570 GLY N . 27747 1 192 . 1 1 87 87 HIS H H 1 8.271 0.004 . 1 . . . . . 571 HIS H . 27747 1 193 . 1 1 87 87 HIS N N 15 122.664 0.010 . 1 . . . . . 571 HIS N . 27747 1 194 . 1 1 88 88 TYR H H 1 8.633 0.002 . 1 . . . . . 572 TYR H . 27747 1 195 . 1 1 88 88 TYR N N 15 128.424 0.012 . 1 . . . . . 572 TYR N . 27747 1 196 . 1 1 89 89 GLU H H 1 9.096 0.002 . 1 . . . . . 573 GLU H . 27747 1 197 . 1 1 89 89 GLU N N 15 118.706 0.014 . 1 . . . . . 573 GLU N . 27747 1 198 . 1 1 90 90 VAL H H 1 7.841 0.003 . 1 . . . . . 574 VAL H . 27747 1 199 . 1 1 90 90 VAL N N 15 117.579 0.018 . 1 . . . . . 574 VAL N . 27747 1 200 . 1 1 91 91 ALA H H 1 8.115 0.008 . 1 . . . . . 575 ALA H . 27747 1 201 . 1 1 91 91 ALA N N 15 122.789 0.050 . 1 . . . . . 575 ALA N . 27747 1 202 . 1 1 92 92 GLU H H 1 8.484 0.002 . 1 . . . . . 576 GLU H . 27747 1 203 . 1 1 92 92 GLU N N 15 117.152 0.013 . 1 . . . . . 576 GLU N . 27747 1 204 . 1 1 93 93 LEU H H 1 7.633 0.002 . 1 . . . . . 577 LEU H . 27747 1 205 . 1 1 93 93 LEU N N 15 120.666 0.016 . 1 . . . . . 577 LEU N . 27747 1 206 . 1 1 94 94 LEU H H 1 8.141 0.002 . 1 . . . . . 578 LEU H . 27747 1 207 . 1 1 94 94 LEU N N 15 117.883 0.016 . 1 . . . . . 578 LEU N . 27747 1 208 . 1 1 95 95 VAL H H 1 8.100 0.002 . 1 . . . . . 579 VAL H . 27747 1 209 . 1 1 95 95 VAL N N 15 119.071 0.017 . 1 . . . . . 579 VAL N . 27747 1 210 . 1 1 96 96 LYS H H 1 8.341 0.002 . 1 . . . . . 580 LYS H . 27747 1 211 . 1 1 96 96 LYS N N 15 123.064 0.009 . 1 . . . . . 580 LYS N . 27747 1 212 . 1 1 97 97 HIS H H 1 7.514 0.001 . 1 . . . . . 581 HIS H . 27747 1 213 . 1 1 97 97 HIS N N 15 117.386 0.026 . 1 . . . . . 581 HIS N . 27747 1 214 . 1 1 98 98 GLY H H 1 7.424 0.001 . 1 . . . . . 582 GLY H . 27747 1 215 . 1 1 98 98 GLY N N 15 104.745 0.018 . 1 . . . . . 582 GLY N . 27747 1 216 . 1 1 99 99 ALA H H 1 8.067 0.001 . 1 . . . . . 583 ALA H . 27747 1 217 . 1 1 99 99 ALA N N 15 122.507 0.010 . 1 . . . . . 583 ALA N . 27747 1 218 . 1 1 101 101 VAL H H 1 8.228 0.004 . 1 . . . . . 585 VAL H . 27747 1 219 . 1 1 101 101 VAL N N 15 120.732 0.110 . 1 . . . . . 585 VAL N . 27747 1 220 . 1 1 102 102 ASN H H 1 7.609 0.002 . 1 . . . . . 586 ASN H . 27747 1 221 . 1 1 102 102 ASN HD21 H 1 6.846 0.000 . 1 . . . . . 586 ASN HD21 . 27747 1 222 . 1 1 102 102 ASN HD22 H 1 7.807 0.000 . 1 . . . . . 586 ASN HD22 . 27747 1 223 . 1 1 102 102 ASN N N 15 118.404 0.012 . 1 . . . . . 586 ASN N . 27747 1 224 . 1 1 102 102 ASN ND2 N 15 115.887 0.000 . 1 . . . . . 586 ASN ND2 . 27747 1 225 . 1 1 103 103 VAL H H 1 6.751 0.001 . 1 . . . . . 587 VAL H . 27747 1 226 . 1 1 103 103 VAL N N 15 120.114 0.012 . 1 . . . . . 587 VAL N . 27747 1 227 . 1 1 104 104 ALA H H 1 8.227 0.002 . 1 . . . . . 588 ALA H . 27747 1 228 . 1 1 104 104 ALA N N 15 125.957 0.013 . 1 . . . . . 588 ALA N . 27747 1 229 . 1 1 105 105 ASP H H 1 8.210 0.003 . 1 . . . . . 589 ASP H . 27747 1 230 . 1 1 105 105 ASP N N 15 122.650 0.013 . 1 . . . . . 589 ASP N . 27747 1 231 . 1 1 106 106 LEU H H 1 7.596 0.002 . 1 . . . . . 590 LEU H . 27747 1 232 . 1 1 106 106 LEU N N 15 117.481 0.017 . 1 . . . . . 590 LEU N . 27747 1 233 . 1 1 107 107 TRP H H 1 8.396 0.002 . 1 . . . . . 591 TRP H . 27747 1 234 . 1 1 107 107 TRP HE1 H 1 9.959 0.003 . 1 . . . . . 591 TRP HE1 . 27747 1 235 . 1 1 107 107 TRP N N 15 122.089 0.014 . 1 . . . . . 591 TRP N . 27747 1 236 . 1 1 107 107 TRP NE1 N 15 128.837 0.008 . 1 . . . . . 591 TRP NE1 . 27747 1 237 . 1 1 108 108 LYS H H 1 8.451 0.002 . 1 . . . . . 592 LYS H . 27747 1 238 . 1 1 108 108 LYS N N 15 114.549 0.015 . 1 . . . . . 592 LYS N . 27747 1 239 . 1 1 109 109 PHE H H 1 9.705 0.004 . 1 . . . . . 593 PHE H . 27747 1 240 . 1 1 109 109 PHE N N 15 121.000 0.014 . 1 . . . . . 593 PHE N . 27747 1 241 . 1 1 110 110 THR H H 1 9.684 0.005 . 1 . . . . . 594 THR H . 27747 1 242 . 1 1 110 110 THR N N 15 122.454 0.012 . 1 . . . . . 594 THR N . 27747 1 243 . 1 1 112 112 LEU H H 1 8.595 0.002 . 1 . . . . . 596 LEU H . 27747 1 244 . 1 1 112 112 LEU N N 15 117.372 0.014 . 1 . . . . . 596 LEU N . 27747 1 245 . 1 1 113 113 HIS H H 1 7.980 0.002 . 1 . . . . . 597 HIS H . 27747 1 246 . 1 1 113 113 HIS HE2 H 1 11.606 0.005 . 1 . . . . . 597 HIS HE2 . 27747 1 247 . 1 1 113 113 HIS N N 15 117.744 0.008 . 1 . . . . . 597 HIS N . 27747 1 248 . 1 1 113 113 HIS NE2 N 15 168.31 0.529 . 1 . . . . . 597 HIS NE2 . 27747 1 249 . 1 1 114 114 GLU H H 1 7.468 0.002 . 1 . . . . . 598 GLU H . 27747 1 250 . 1 1 114 114 GLU N N 15 116.406 0.010 . 1 . . . . . 598 GLU N . 27747 1 251 . 1 1 115 115 ALA H H 1 8.457 0.002 . 1 . . . . . 599 ALA H . 27747 1 252 . 1 1 115 115 ALA N N 15 120.442 0.014 . 1 . . . . . 599 ALA N . 27747 1 253 . 1 1 116 116 ALA H H 1 8.193 0.012 . 1 . . . . . 600 ALA H . 27747 1 254 . 1 1 116 116 ALA N N 15 120.818 0.079 . 1 . . . . . 600 ALA N . 27747 1 255 . 1 1 117 117 ALA H H 1 8.085 0.003 . 1 . . . . . 601 ALA H . 27747 1 256 . 1 1 117 117 ALA N N 15 120.742 0.024 . 1 . . . . . 601 ALA N . 27747 1 257 . 1 1 118 118 LYS H H 1 7.690 0.002 . 1 . . . . . 602 LYS H . 27747 1 258 . 1 1 118 118 LYS N N 15 114.078 0.013 . 1 . . . . . 602 LYS N . 27747 1 259 . 1 1 119 119 GLY H H 1 7.721 0.002 . 1 . . . . . 603 GLY H . 27747 1 260 . 1 1 119 119 GLY N N 15 109.683 0.015 . 1 . . . . . 603 GLY N . 27747 1 261 . 1 1 120 120 LYS H H 1 8.299 0.003 . 1 . . . . . 604 LYS H . 27747 1 262 . 1 1 120 120 LYS N N 15 119.187 0.012 . 1 . . . . . 604 LYS N . 27747 1 263 . 1 1 121 121 TYR H H 1 8.502 0.002 . 1 . . . . . 605 TYR H . 27747 1 264 . 1 1 121 121 TYR N N 15 129.165 0.015 . 1 . . . . . 605 TYR N . 27747 1 265 . 1 1 122 122 GLU H H 1 9.350 0.002 . 1 . . . . . 606 GLU H . 27747 1 266 . 1 1 122 122 GLU N N 15 117.911 0.010 . 1 . . . . . 606 GLU N . 27747 1 267 . 1 1 123 123 ILE H H 1 7.470 0.002 . 1 . . . . . 607 ILE H . 27747 1 268 . 1 1 123 123 ILE N N 15 117.949 0.014 . 1 . . . . . 607 ILE N . 27747 1 269 . 1 1 124 124 CYS H H 1 7.970 0.002 . 1 . . . . . 608 CYS H . 27747 1 270 . 1 1 124 124 CYS N N 15 118.435 0.017 . 1 . . . . . 608 CYS N . 27747 1 271 . 1 1 125 125 LYS H H 1 7.925 0.002 . 1 . . . . . 609 LYS H . 27747 1 272 . 1 1 125 125 LYS N N 15 119.131 0.014 . 1 . . . . . 609 LYS N . 27747 1 273 . 1 1 126 126 LEU H H 1 7.721 0.002 . 1 . . . . . 610 LEU H . 27747 1 274 . 1 1 126 126 LEU N N 15 121.842 0.016 . 1 . . . . . 610 LEU N . 27747 1 275 . 1 1 127 127 LEU H H 1 8.384 0.004 . 1 . . . . . 611 LEU H . 27747 1 276 . 1 1 127 127 LEU N N 15 117.272 0.016 . 1 . . . . . 611 LEU N . 27747 1 277 . 1 1 128 128 LEU H H 1 8.404 0.006 . 1 . . . . . 612 LEU H . 27747 1 278 . 1 1 128 128 LEU N N 15 117.105 0.034 . 1 . . . . . 612 LEU N . 27747 1 279 . 1 1 129 129 GLN H H 1 8.387 0.002 . 1 . . . . . 613 GLN H . 27747 1 280 . 1 1 129 129 GLN HE21 H 1 7.339 0.000 . 1 . . . . . 613 GLN HE21 . 27747 1 281 . 1 1 129 129 GLN HE22 H 1 6.765 0.000 . 1 . . . . . 613 GLN HE22 . 27747 1 282 . 1 1 129 129 GLN N N 15 121.417 0.018 . 1 . . . . . 613 GLN N . 27747 1 283 . 1 1 129 129 GLN NE2 N 15 111.716 0.000 . 1 . . . . . 613 GLN NE2 . 27747 1 284 . 1 1 130 130 HIS H H 1 7.382 0.002 . 1 . . . . . 614 HIS H . 27747 1 285 . 1 1 130 130 HIS N N 15 116.740 0.008 . 1 . . . . . 614 HIS N . 27747 1 286 . 1 1 131 131 GLY H H 1 7.580 0.001 . 1 . . . . . 615 GLY H . 27747 1 287 . 1 1 131 131 GLY N N 15 105.638 0.019 . 1 . . . . . 615 GLY N . 27747 1 288 . 1 1 132 132 ALA H H 1 8.355 0.002 . 1 . . . . . 616 ALA H . 27747 1 289 . 1 1 132 132 ALA N N 15 124.860 0.020 . 1 . . . . . 616 ALA N . 27747 1 290 . 1 1 133 133 ASP H H 1 8.702 0.003 . 1 . . . . . 617 ASP H . 27747 1 291 . 1 1 133 133 ASP N N 15 122.100 0.012 . 1 . . . . . 617 ASP N . 27747 1 292 . 1 1 135 135 THR H H 1 8.646 0.002 . 1 . . . . . 619 THR H . 27747 1 293 . 1 1 135 135 THR N N 15 111.360 0.016 . 1 . . . . . 619 THR N . 27747 1 294 . 1 1 136 136 LYS H H 1 6.476 0.001 . 1 . . . . . 620 LYS H . 27747 1 295 . 1 1 136 136 LYS N N 15 122.113 0.012 . 1 . . . . . 620 LYS N . 27747 1 296 . 1 1 137 137 LYS H H 1 8.519 0.001 . 1 . . . . . 621 LYS H . 27747 1 297 . 1 1 137 137 LYS N N 15 121.989 0.025 . 1 . . . . . 621 LYS N . 27747 1 298 . 1 1 138 138 ASN H H 1 8.159 0.002 . 1 . . . . . 622 ASN H . 27747 1 299 . 1 1 138 138 ASN HD21 H 1 8.330 0.000 . 1 . . . . . 622 ASN HD21 . 27747 1 300 . 1 1 138 138 ASN HD22 H 1 3.594 0.000 . 1 . . . . . 622 ASN HD22 . 27747 1 301 . 1 1 138 138 ASN N N 15 121.467 0.008 . 1 . . . . . 622 ASN N . 27747 1 302 . 1 1 138 138 ASN ND2 N 15 112.736 0.000 . 1 . . . . . 622 ASN ND2 . 27747 1 303 . 1 1 139 139 ARG H H 1 7.965 0.001 . 1 . . . . . 623 ARG H . 27747 1 304 . 1 1 139 139 ARG N N 15 117.662 0.010 . 1 . . . . . 623 ARG N . 27747 1 305 . 1 1 140 140 ASP H H 1 7.122 0.001 . 1 . . . . . 624 ASP H . 27747 1 306 . 1 1 140 140 ASP N N 15 117.354 0.006 . 1 . . . . . 624 ASP N . 27747 1 307 . 1 1 141 141 GLY H H 1 8.028 0.002 . 1 . . . . . 625 GLY H . 27747 1 308 . 1 1 141 141 GLY N N 15 106.835 0.016 . 1 . . . . . 625 GLY N . 27747 1 309 . 1 1 142 142 ASN H H 1 7.427 0.002 . 1 . . . . . 626 ASN H . 27747 1 310 . 1 1 142 142 ASN HD21 H 1 7.062 0.000 . 1 . . . . . 626 ASN HD21 . 27747 1 311 . 1 1 142 142 ASN HD22 H 1 8.221 0.000 . 1 . . . . . 626 ASN HD22 . 27747 1 312 . 1 1 142 142 ASN N N 15 116.452 0.014 . 1 . . . . . 626 ASN N . 27747 1 313 . 1 1 142 142 ASN ND2 N 15 115.514 0.000 . 1 . . . . . 626 ASN ND2 . 27747 1 314 . 1 1 143 143 THR H H 1 10.263 0.003 . 1 . . . . . 627 THR H . 27747 1 315 . 1 1 143 143 THR N N 15 121.538 0.018 . 1 . . . . . 627 THR N . 27747 1 316 . 1 1 145 145 LEU H H 1 7.629 0.002 . 1 . . . . . 629 LEU H . 27747 1 317 . 1 1 145 145 LEU N N 15 115.098 0.016 . 1 . . . . . 629 LEU N . 27747 1 318 . 1 1 146 146 ASP H H 1 7.295 0.002 . 1 . . . . . 630 ASP H . 27747 1 319 . 1 1 146 146 ASP N N 15 117.825 0.013 . 1 . . . . . 630 ASP N . 27747 1 320 . 1 1 147 147 LEU H H 1 7.323 0.002 . 1 . . . . . 631 LEU H . 27747 1 321 . 1 1 147 147 LEU N N 15 115.931 0.013 . 1 . . . . . 631 LEU N . 27747 1 322 . 1 1 148 148 VAL H H 1 7.088 0.002 . 1 . . . . . 632 VAL H . 27747 1 323 . 1 1 148 148 VAL N N 15 120.023 0.015 . 1 . . . . . 632 VAL N . 27747 1 324 . 1 1 149 149 LYS H H 1 8.971 0.003 . 1 . . . . . 633 LYS H . 27747 1 325 . 1 1 149 149 LYS N N 15 130.592 0.016 . 1 . . . . . 633 LYS N . 27747 1 326 . 1 1 150 150 ASP H H 1 8.536 0.005 . 1 . . . . . 634 ASP H . 27747 1 327 . 1 1 150 150 ASP N N 15 122.172 0.005 . 1 . . . . . 634 ASP N . 27747 1 328 . 1 1 151 151 GLY H H 1 8.427 0.002 . 1 . . . . . 635 GLY H . 27747 1 329 . 1 1 151 151 GLY N N 15 109.400 0.018 . 1 . . . . . 635 GLY N . 27747 1 330 . 1 1 152 152 ASP H H 1 7.717 0.002 . 1 . . . . . 636 ASP H . 27747 1 331 . 1 1 152 152 ASP N N 15 124.404 0.014 . 1 . . . . . 636 ASP N . 27747 1 332 . 1 1 153 153 THR H H 1 8.017 0.002 . 1 . . . . . 637 THR H . 27747 1 333 . 1 1 153 153 THR N N 15 116.771 0.012 . 1 . . . . . 637 THR N . 27747 1 334 . 1 1 154 154 ASP H H 1 8.497 0.002 . 1 . . . . . 638 ASP H . 27747 1 335 . 1 1 154 154 ASP N N 15 121.673 0.009 . 1 . . . . . 638 ASP N . 27747 1 336 . 1 1 155 155 ILE H H 1 7.930 0.002 . 1 . . . . . 639 ILE H . 27747 1 337 . 1 1 155 155 ILE N N 15 121.608 0.016 . 1 . . . . . 639 ILE N . 27747 1 338 . 1 1 156 156 GLN H H 1 7.884 0.002 . 1 . . . . . 640 GLN H . 27747 1 339 . 1 1 156 156 GLN HE21 H 1 6.815 0.000 . 1 . . . . . 640 GLN HE21 . 27747 1 340 . 1 1 156 156 GLN HE22 H 1 6.957 0.000 . 1 . . . . . 640 GLN HE22 . 27747 1 341 . 1 1 156 156 GLN N N 15 119.703 0.008 . 1 . . . . . 640 GLN N . 27747 1 342 . 1 1 156 156 GLN NE2 N 15 111.620 0.000 . 1 . . . . . 640 GLN NE2 . 27747 1 343 . 1 1 157 157 ASP H H 1 8.388 0.001 . 1 . . . . . 641 ASP H . 27747 1 344 . 1 1 157 157 ASP N N 15 117.812 0.008 . 1 . . . . . 641 ASP N . 27747 1 345 . 1 1 158 158 LEU H H 1 7.606 0.002 . 1 . . . . . 642 LEU H . 27747 1 346 . 1 1 158 158 LEU N N 15 121.293 0.017 . 1 . . . . . 642 LEU N . 27747 1 347 . 1 1 159 159 LEU H H 1 7.903 0.002 . 1 . . . . . 643 LEU H . 27747 1 348 . 1 1 159 159 LEU N N 15 116.592 0.012 . 1 . . . . . 643 LEU N . 27747 1 349 . 1 1 160 160 ARG H H 1 8.014 0.002 . 1 . . . . . 644 ARG H . 27747 1 350 . 1 1 160 160 ARG N N 15 119.313 0.010 . 1 . . . . . 644 ARG N . 27747 1 351 . 1 1 161 161 GLY H H 1 7.676 0.002 . 1 . . . . . 645 GLY H . 27747 1 352 . 1 1 161 161 GLY N N 15 107.459 0.013 . 1 . . . . . 645 GLY N . 27747 1 353 . 1 1 162 162 ASP H H 1 8.107 0.002 . 1 . . . . . 646 ASP H . 27747 1 354 . 1 1 162 162 ASP N N 15 121.106 0.008 . 1 . . . . . 646 ASP N . 27747 1 355 . 1 1 163 163 ALA H H 1 8.032 0.002 . 1 . . . . . 647 ALA H . 27747 1 356 . 1 1 163 163 ALA N N 15 124.634 0.013 . 1 . . . . . 647 ALA N . 27747 1 357 . 1 1 164 164 ALA H H 1 8.292 0.027 . 1 . . . . . 648 ALA H . 27747 1 358 . 1 1 164 164 ALA N N 15 125.612 0.012 . 1 . . . . . 648 ALA N . 27747 1 359 . 1 1 165 165 LEU H H 1 7.872 0.002 . 1 . . . . . 649 LEU H . 27747 1 360 . 1 1 165 165 LEU N N 15 128.840 0.010 . 1 . . . . . 649 LEU N . 27747 1 stop_ save_