################################### # 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 51329 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PBRM1 Bromodomain 4 chemical shifts list' _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' . . . 51329 1 2 '3D HNCACB' . . . 51329 1 3 '3D HNCOCACB' . . . 51329 1 4 '3D HNCO' . . . 51329 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 . . 51329 1 2 $software_2 . . 51329 1 3 $software_3 . . 51329 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 C C 13 178.476 0.000 . . . . . . . 498 S C . 51329 1 2 . 1 . 1 4 4 SER CA C 13 58.621 0.026 . . . . . . . 498 S CA . 51329 1 3 . 1 . 1 4 4 SER CB C 13 63.656 0.042 . . . . . . . 498 S CB . 51329 1 4 . 1 . 1 5 5 MET H H 1 8.500 0.004 . . . . . . . 499 M HN . 51329 1 5 . 1 . 1 5 5 MET C C 13 176.837 0.000 . . . . . . . 499 M C . 51329 1 6 . 1 . 1 5 5 MET CA C 13 55.807 0.066 . . . . . . . 499 M CA . 51329 1 7 . 1 . 1 5 5 MET CB C 13 32.663 0.044 . . . . . . . 499 M CB . 51329 1 8 . 1 . 1 5 5 MET N N 15 122.234 0.027 . . . . . . . 499 M N . 51329 1 9 . 1 . 1 6 6 ILE H H 1 8.092 0.004 . . . . . . . 500 I HN . 51329 1 10 . 1 . 1 6 6 ILE C C 13 176.798 0.000 . . . . . . . 500 I C . 51329 1 11 . 1 . 1 6 6 ILE CA C 13 61.373 0.059 . . . . . . . 500 I CA . 51329 1 12 . 1 . 1 6 6 ILE CB C 13 38.668 0.036 . . . . . . . 500 I CB . 51329 1 13 . 1 . 1 6 6 ILE N N 15 121.712 0.009 . . . . . . . 500 I N . 51329 1 14 . 1 . 1 7 7 SER H H 1 8.379 0.004 . . . . . . . 501 S HN . 51329 1 15 . 1 . 1 7 7 SER CA C 13 58.299 0.000 . . . . . . . 501 S CA . 51329 1 16 . 1 . 1 7 7 SER CB C 13 64.056 0.000 . . . . . . . 501 S CB . 51329 1 17 . 1 . 1 7 7 SER N N 15 119.904 0.017 . . . . . . . 501 S N . 51329 1 18 . 1 . 1 8 8 SER C C 13 178.672 0.000 . . . . . . . 502 S C . 51329 1 19 . 1 . 1 8 8 SER CA C 13 58.357 0.048 . . . . . . . 502 S CA . 51329 1 20 . 1 . 1 8 8 SER CB C 13 63.851 0.022 . . . . . . . 502 S CB . 51329 1 21 . 1 . 1 9 9 ALA H H 1 8.352 0.003 . . . . . . . 503 A HN . 51329 1 22 . 1 . 1 9 9 ALA C C 13 175.030 0.000 . . . . . . . 503 A C . 51329 1 23 . 1 . 1 9 9 ALA CA C 13 52.973 0.031 . . . . . . . 503 A CA . 51329 1 24 . 1 . 1 9 9 ALA CB C 13 19.274 0.097 . . . . . . . 503 A CB . 51329 1 25 . 1 . 1 9 9 ALA N N 15 125.829 0.002 . . . . . . . 503 A N . 51329 1 26 . 1 . 1 10 10 THR H H 1 8.096 0.008 . . . . . . . 504 T HN . 51329 1 27 . 1 . 1 10 10 THR C C 13 178.357 0.000 . . . . . . . 504 T C . 51329 1 28 . 1 . 1 10 10 THR CA C 13 61.775 0.000 . . . . . . . 504 T CA . 51329 1 29 . 1 . 1 10 10 THR CB C 13 69.772 0.043 . . . . . . . 504 T CB . 51329 1 30 . 1 . 1 10 10 THR N N 15 112.526 0.029 . . . . . . . 504 T N . 51329 1 31 . 1 . 1 11 11 SER H H 1 8.240 0.008 . . . . . . . 505 S HN . 51329 1 32 . 1 . 1 11 11 SER C C 13 178.857 0.000 . . . . . . . 505 S C . 51329 1 33 . 1 . 1 11 11 SER CA C 13 58.436 0.077 . . . . . . . 505 S CA . 51329 1 34 . 1 . 1 11 11 SER CB C 13 64.138 0.034 . . . . . . . 505 S CB . 51329 1 35 . 1 . 1 11 11 SER N N 15 117.710 0.005 . . . . . . . 505 S N . 51329 1 36 . 1 . 1 12 12 ASP H H 1 8.419 0.003 . . . . . . . 506 D HN . 51329 1 37 . 1 . 1 12 12 ASP C C 13 176.332 0.000 . . . . . . . 506 D C . 51329 1 38 . 1 . 1 12 12 ASP CA C 13 54.386 0.023 . . . . . . . 506 D CA . 51329 1 39 . 1 . 1 12 12 ASP CB C 13 41.177 0.044 . . . . . . . 506 D CB . 51329 1 40 . 1 . 1 12 12 ASP N N 15 122.719 0.034 . . . . . . . 506 D N . 51329 1 41 . 1 . 1 13 13 THR H H 1 8.204 0.003 . . . . . . . 507 T HN . 51329 1 42 . 1 . 1 13 13 THR C C 13 177.362 0.000 . . . . . . . 507 T C . 51329 1 43 . 1 . 1 13 13 THR CA C 13 62.541 0.061 . . . . . . . 507 T CA . 51329 1 44 . 1 . 1 13 13 THR CB C 13 69.513 0.053 . . . . . . . 507 T CB . 51329 1 45 . 1 . 1 13 13 THR N N 15 114.437 0.012 . . . . . . . 507 T N . 51329 1 46 . 1 . 1 14 14 GLY H H 1 8.521 0.003 . . . . . . . 508 G HN . 51329 1 47 . 1 . 1 14 14 GLY CA C 13 45.841 0.000 . . . . . . . 508 G CA . 51329 1 48 . 1 . 1 14 14 GLY N N 15 111.132 0.018 . . . . . . . 508 G N . 51329 1 49 . 1 . 1 15 15 SER C C 13 178.058 0.000 . . . . . . . 509 S C . 51329 1 50 . 1 . 1 15 15 SER CA C 13 58.895 0.083 . . . . . . . 509 S CA . 51329 1 51 . 1 . 1 15 15 SER CB C 13 63.609 0.016 . . . . . . . 509 S CB . 51329 1 52 . 1 . 1 16 16 ALA H H 1 8.327 0.010 . . . . . . . 510 A HN . 51329 1 53 . 1 . 1 16 16 ALA C C 13 174.594 0.000 . . . . . . . 510 A C . 51329 1 54 . 1 . 1 16 16 ALA CA C 13 53.554 0.078 . . . . . . . 510 A CA . 51329 1 55 . 1 . 1 16 16 ALA CB C 13 19.111 0.042 . . . . . . . 510 A CB . 51329 1 56 . 1 . 1 16 16 ALA N N 15 125.673 0.008 . . . . . . . 510 A N . 51329 1 57 . 1 . 1 17 17 LYS H H 1 8.148 0.002 . . . . . . . 511 K HN . 51329 1 58 . 1 . 1 17 17 LYS C C 13 175.867 0.000 . . . . . . . 511 K C . 51329 1 59 . 1 . 1 17 17 LYS CA C 13 57.061 0.043 . . . . . . . 511 K CA . 51329 1 60 . 1 . 1 17 17 LYS CB C 13 32.745 0.051 . . . . . . . 511 K CB . 51329 1 61 . 1 . 1 17 17 LYS N N 15 119.759 0.029 . . . . . . . 511 K N . 51329 1 62 . 1 . 1 18 18 ARG H H 1 8.151 0.002 . . . . . . . 512 R HN . 51329 1 63 . 1 . 1 18 18 ARG C C 13 176.155 0.000 . . . . . . . 512 R C . 51329 1 64 . 1 . 1 18 18 ARG CA C 13 56.981 0.003 . . . . . . . 512 R CA . 51329 1 65 . 1 . 1 18 18 ARG CB C 13 30.732 0.022 . . . . . . . 512 R CB . 51329 1 66 . 1 . 1 18 18 ARG N N 15 121.347 0.012 . . . . . . . 512 R N . 51329 1 67 . 1 . 1 19 19 LYS H H 1 8.342 0.001 . . . . . . . 513 K HN . 51329 1 68 . 1 . 1 19 19 LYS CA C 13 56.962 0.000 . . . . . . . 513 K CA . 51329 1 69 . 1 . 1 19 19 LYS CB C 13 33.017 0.000 . . . . . . . 513 K CB . 51329 1 70 . 1 . 1 19 19 LYS N N 15 122.268 0.017 . . . . . . . 513 K N . 51329 1 71 . 1 . 1 24 24 ILE C C 13 175.353 0.000 . . . . . . . 518 I C . 51329 1 72 . 1 . 1 24 24 ILE CA C 13 57.656 0.000 . . . . . . . 518 I CA . 51329 1 73 . 1 . 1 24 24 ILE CB C 13 43.552 0.000 . . . . . . . 518 I CB . 51329 1 74 . 1 . 1 25 25 ARG H H 1 7.109 0.005 . . . . . . . 519 R HN . 51329 1 75 . 1 . 1 25 25 ARG C C 13 173.921 0.000 . . . . . . . 519 R C . 51329 1 76 . 1 . 1 25 25 ARG CA C 13 60.283 0.063 . . . . . . . 519 R CA . 51329 1 77 . 1 . 1 25 25 ARG CB C 13 29.535 0.022 . . . . . . . 519 R CB . 51329 1 78 . 1 . 1 25 25 ARG N N 15 118.305 0.002 . . . . . . . 519 R N . 51329 1 79 . 1 . 1 26 26 LYS H H 1 7.642 0.004 . . . . . . . 520 K HN . 51329 1 80 . 1 . 1 26 26 LYS C C 13 174.063 0.000 . . . . . . . 520 K C . 51329 1 81 . 1 . 1 26 26 LYS CA C 13 59.542 0.054 . . . . . . . 520 K CA . 51329 1 82 . 1 . 1 26 26 LYS CB C 13 32.198 0.051 . . . . . . . 520 K CB . 51329 1 83 . 1 . 1 26 26 LYS N N 15 119.412 0.037 . . . . . . . 520 K N . 51329 1 84 . 1 . 1 27 27 GLN H H 1 7.736 0.004 . . . . . . . 521 Q HN . 51329 1 85 . 1 . 1 27 27 GLN C C 13 176.678 0.000 . . . . . . . 521 Q C . 51329 1 86 . 1 . 1 27 27 GLN CA C 13 58.695 0.066 . . . . . . . 521 Q CA . 51329 1 87 . 1 . 1 27 27 GLN CB C 13 29.866 0.071 . . . . . . . 521 Q CB . 51329 1 88 . 1 . 1 27 27 GLN N N 15 119.986 0.017 . . . . . . . 521 Q N . 51329 1 89 . 1 . 1 28 28 ARG H H 1 9.634 0.007 . . . . . . . 522 R HN . 51329 1 90 . 1 . 1 28 28 ARG CA C 13 60.846 0.000 . . . . . . . 522 R CA . 51329 1 91 . 1 . 1 28 28 ARG CB C 13 28.210 0.000 . . . . . . . 522 R CB . 51329 1 92 . 1 . 1 28 28 ARG N N 15 121.422 0.015 . . . . . . . 522 R N . 51329 1 93 . 1 . 1 30 30 LYS C C 13 172.440 0.000 . . . . . . . 524 K C . 51329 1 94 . 1 . 1 30 30 LYS CA C 13 59.705 0.000 . . . . . . . 524 K CA . 51329 1 95 . 1 . 1 30 30 LYS CB C 13 31.637 0.000 . . . . . . . 524 K CB . 51329 1 96 . 1 . 1 31 31 ILE H H 1 9.459 0.003 . . . . . . . 525 I HN . 51329 1 97 . 1 . 1 31 31 ILE CA C 13 65.345 0.000 . . . . . . . 525 I CA . 51329 1 98 . 1 . 1 31 31 ILE CB C 13 38.605 0.000 . . . . . . . 525 I CB . 51329 1 99 . 1 . 1 31 31 ILE N N 15 124.637 0.029 . . . . . . . 525 I N . 51329 1 100 . 1 . 1 32 32 LEU C C 13 176.064 0.000 . . . . . . . 526 L C . 51329 1 101 . 1 . 1 32 32 LEU CA C 13 57.817 0.090 . . . . . . . 526 L CA . 51329 1 102 . 1 . 1 32 32 LEU CB C 13 42.310 0.073 . . . . . . . 526 L CB . 51329 1 103 . 1 . 1 33 33 PHE H H 1 8.530 0.003 . . . . . . . 527 F HN . 51329 1 104 . 1 . 1 33 33 PHE C C 13 175.682 0.000 . . . . . . . 527 F C . 51329 1 105 . 1 . 1 33 33 PHE CA C 13 62.205 0.018 . . . . . . . 527 F CA . 51329 1 106 . 1 . 1 33 33 PHE CB C 13 40.002 0.095 . . . . . . . 527 F CB . 51329 1 107 . 1 . 1 33 33 PHE N N 15 118.998 0.012 . . . . . . . 527 F N . 51329 1 108 . 1 . 1 34 34 ASN H H 1 8.455 0.003 . . . . . . . 528 N HN . 51329 1 109 . 1 . 1 34 34 ASN C C 13 175.722 0.000 . . . . . . . 528 N C . 51329 1 110 . 1 . 1 34 34 ASN CA C 13 55.998 0.048 . . . . . . . 528 N CA . 51329 1 111 . 1 . 1 34 34 ASN CB C 13 38.208 0.114 . . . . . . . 528 N CB . 51329 1 112 . 1 . 1 34 34 ASN N N 15 115.867 0.014 . . . . . . . 528 N N . 51329 1 113 . 1 . 1 35 35 VAL H H 1 7.725 0.004 . . . . . . . 529 V HN . 51329 1 114 . 1 . 1 35 35 VAL C C 13 175.312 0.000 . . . . . . . 529 V C . 51329 1 115 . 1 . 1 35 35 VAL CA C 13 65.603 0.059 . . . . . . . 529 V CA . 51329 1 116 . 1 . 1 35 35 VAL CB C 13 31.491 0.049 . . . . . . . 529 V CB . 51329 1 117 . 1 . 1 35 35 VAL N N 15 119.291 0.024 . . . . . . . 529 V N . 51329 1 118 . 1 . 1 36 36 VAL H H 1 6.763 0.004 . . . . . . . 530 V HN . 51329 1 119 . 1 . 1 36 36 VAL C C 13 176.561 0.000 . . . . . . . 530 V C . 51329 1 120 . 1 . 1 36 36 VAL CA C 13 65.414 0.102 . . . . . . . 530 V CA . 51329 1 121 . 1 . 1 36 36 VAL CB C 13 31.535 0.066 . . . . . . . 530 V CB . 51329 1 122 . 1 . 1 36 36 VAL N N 15 118.204 0.010 . . . . . . . 530 V N . 51329 1 123 . 1 . 1 37 37 LEU H H 1 7.545 0.002 . . . . . . . 531 L HN . 51329 1 124 . 1 . 1 37 37 LEU C C 13 174.099 0.000 . . . . . . . 531 L C . 51329 1 125 . 1 . 1 37 37 LEU CA C 13 56.835 0.033 . . . . . . . 531 L CA . 51329 1 126 . 1 . 1 37 37 LEU CB C 13 42.830 0.069 . . . . . . . 531 L CB . 51329 1 127 . 1 . 1 37 37 LEU N N 15 119.383 0.009 . . . . . . . 531 L N . 51329 1 128 . 1 . 1 38 38 GLU H H 1 7.888 0.003 . . . . . . . 532 E HN . 51329 1 129 . 1 . 1 38 38 GLU C C 13 175.608 0.000 . . . . . . . 532 E C . 51329 1 130 . 1 . 1 38 38 GLU CA C 13 56.029 0.050 . . . . . . . 532 E CA . 51329 1 131 . 1 . 1 38 38 GLU CB C 13 30.131 0.025 . . . . . . . 532 E CB . 51329 1 132 . 1 . 1 38 38 GLU N N 15 112.395 0.018 . . . . . . . 532 E N . 51329 1 133 . 1 . 1 39 39 ALA H H 1 6.795 0.006 . . . . . . . 533 A HN . 51329 1 134 . 1 . 1 39 39 ALA C C 13 174.817 0.000 . . . . . . . 533 A C . 51329 1 135 . 1 . 1 39 39 ALA CA C 13 54.128 0.026 . . . . . . . 533 A CA . 51329 1 136 . 1 . 1 39 39 ALA CB C 13 19.433 0.032 . . . . . . . 533 A CB . 51329 1 137 . 1 . 1 39 39 ALA N N 15 122.595 0.031 . . . . . . . 533 A N . 51329 1 138 . 1 . 1 40 40 ARG H H 1 8.657 0.003 . . . . . . . 534 R HN . 51329 1 139 . 1 . 1 40 40 ARG C C 13 177.234 0.000 . . . . . . . 534 R C . 51329 1 140 . 1 . 1 40 40 ARG CA C 13 53.577 0.081 . . . . . . . 534 R CA . 51329 1 141 . 1 . 1 40 40 ARG CB C 13 34.500 0.070 . . . . . . . 534 R CB . 51329 1 142 . 1 . 1 40 40 ARG N N 15 122.663 0.016 . . . . . . . 534 R N . 51329 1 143 . 1 . 1 41 41 GLU H H 1 9.105 0.007 . . . . . . . 535 E HN . 51329 1 144 . 1 . 1 41 41 GLU CA C 13 54.066 0.000 . . . . . . . 535 E CA . 51329 1 145 . 1 . 1 41 41 GLU CB C 13 32.392 0.000 . . . . . . . 535 E CB . 51329 1 146 . 1 . 1 41 41 GLU N N 15 126.922 0.033 . . . . . . . 535 E N . 51329 1 147 . 1 . 1 43 43 GLY C C 13 177.687 0.000 . . . . . . . 537 G C . 51329 1 148 . 1 . 1 43 43 GLY CA C 13 46.661 0.049 . . . . . . . 537 G CA . 51329 1 149 . 1 . 1 44 44 SER H H 1 8.071 0.003 . . . . . . . 538 S HN . 51329 1 150 . 1 . 1 44 44 SER C C 13 176.272 0.000 . . . . . . . 538 S C . 51329 1 151 . 1 . 1 44 44 SER CA C 13 58.909 0.032 . . . . . . . 538 S CA . 51329 1 152 . 1 . 1 44 44 SER CB C 13 64.120 0.099 . . . . . . . 538 S CB . 51329 1 153 . 1 . 1 44 44 SER N N 15 117.187 0.018 . . . . . . . 538 S N . 51329 1 154 . 1 . 1 45 45 GLY H H 1 8.232 0.002 . . . . . . . 539 G HN . 51329 1 155 . 1 . 1 45 45 GLY CA C 13 46.091 0.000 . . . . . . . 539 G CA . 51329 1 156 . 1 . 1 45 45 GLY N N 15 111.572 0.044 . . . . . . . 539 G N . 51329 1 157 . 1 . 1 48 48 LEU C C 13 174.200 0.000 . . . . . . . 542 L C . 51329 1 158 . 1 . 1 48 48 LEU CA C 13 57.890 0.000 . . . . . . . 542 L CA . 51329 1 159 . 1 . 1 48 48 LEU CB C 13 42.376 0.000 . . . . . . . 542 L CB . 51329 1 160 . 1 . 1 49 49 CYS H H 1 9.788 0.004 . . . . . . . 543 C HN . 51329 1 161 . 1 . 1 49 49 CYS C C 13 175.815 0.000 . . . . . . . 543 C C . 51329 1 162 . 1 . 1 49 49 CYS CA C 13 59.660 0.046 . . . . . . . 543 C CA . 51329 1 163 . 1 . 1 49 49 CYS CB C 13 27.077 0.030 . . . . . . . 543 C CB . 51329 1 164 . 1 . 1 49 49 CYS N N 15 113.892 0.025 . . . . . . . 543 C N . 51329 1 165 . 1 . 1 50 50 ASP H H 1 7.334 0.005 . . . . . . . 544 D HN . 51329 1 166 . 1 . 1 50 50 ASP C C 13 174.069 0.000 . . . . . . . 544 D C . 51329 1 167 . 1 . 1 50 50 ASP CA C 13 58.980 0.082 . . . . . . . 544 D CA . 51329 1 168 . 1 . 1 50 50 ASP CB C 13 40.564 0.024 . . . . . . . 544 D CB . 51329 1 169 . 1 . 1 50 50 ASP N N 15 123.578 0.020 . . . . . . . 544 D N . 51329 1 170 . 1 . 1 51 51 LEU H H 1 8.715 0.005 . . . . . . . 545 L HN . 51329 1 171 . 1 . 1 51 51 LEU C C 13 176.311 0.000 . . . . . . . 545 L C . 51329 1 172 . 1 . 1 51 51 LEU CA C 13 56.310 0.032 . . . . . . . 545 L CA . 51329 1 173 . 1 . 1 51 51 LEU CB C 13 39.918 0.053 . . . . . . . 545 L CB . 51329 1 174 . 1 . 1 51 51 LEU N N 15 116.725 0.018 . . . . . . . 545 L N . 51329 1 175 . 1 . 1 52 52 PHE H H 1 8.120 0.003 . . . . . . . 546 F HN . 51329 1 176 . 1 . 1 52 52 PHE C C 13 174.383 0.000 . . . . . . . 546 F C . 51329 1 177 . 1 . 1 52 52 PHE CA C 13 57.927 0.046 . . . . . . . 546 F CA . 51329 1 178 . 1 . 1 52 52 PHE CB C 13 39.372 0.037 . . . . . . . 546 F CB . 51329 1 179 . 1 . 1 52 52 PHE N N 15 117.207 0.008 . . . . . . . 546 F N . 51329 1 180 . 1 . 1 53 53 MET H H 1 8.213 0.005 . . . . . . . 547 M HN . 51329 1 181 . 1 . 1 53 53 MET C C 13 174.691 0.000 . . . . . . . 547 M C . 51329 1 182 . 1 . 1 53 53 MET CA C 13 59.344 0.057 . . . . . . . 547 M CA . 51329 1 183 . 1 . 1 53 53 MET CB C 13 31.827 0.080 . . . . . . . 547 M CB . 51329 1 184 . 1 . 1 53 53 MET N N 15 121.232 0.015 . . . . . . . 547 M N . 51329 1 185 . 1 . 1 54 54 VAL H H 1 7.745 0.005 . . . . . . . 548 V HN . 51329 1 186 . 1 . 1 54 54 VAL C C 13 175.723 0.000 . . . . . . . 548 V C . 51329 1 187 . 1 . 1 54 54 VAL CA C 13 60.775 0.058 . . . . . . . 548 V CA . 51329 1 188 . 1 . 1 54 54 VAL CB C 13 34.562 0.041 . . . . . . . 548 V CB . 51329 1 189 . 1 . 1 54 54 VAL N N 15 115.955 0.023 . . . . . . . 548 V N . 51329 1 190 . 1 . 1 55 55 LYS H H 1 7.940 0.004 . . . . . . . 549 K HN . 51329 1 191 . 1 . 1 55 55 LYS CA C 13 60.596 0.000 . . . . . . . 549 K CA . 51329 1 192 . 1 . 1 55 55 LYS CB C 13 31.871 0.000 . . . . . . . 549 K CB . 51329 1 193 . 1 . 1 55 55 LYS N N 15 118.199 0.011 . . . . . . . 549 K N . 51329 1 194 . 1 . 1 56 56 PRO C C 13 176.312 0.000 . . . . . . . 550 P C . 51329 1 195 . 1 . 1 56 56 PRO CA C 13 62.592 0.038 . . . . . . . 550 P CA . 51329 1 196 . 1 . 1 56 56 PRO CB C 13 32.181 0.073 . . . . . . . 550 P CB . 51329 1 197 . 1 . 1 57 57 SER H H 1 9.025 0.006 . . . . . . . 551 S HN . 51329 1 198 . 1 . 1 57 57 SER CA C 13 57.700 0.000 . . . . . . . 551 S CA . 51329 1 199 . 1 . 1 57 57 SER CB C 13 64.006 0.000 . . . . . . . 551 S CB . 51329 1 200 . 1 . 1 57 57 SER N N 15 118.248 0.031 . . . . . . . 551 S N . 51329 1 201 . 1 . 1 59 59 LYS C C 13 174.603 0.000 . . . . . . . 553 K C . 51329 1 202 . 1 . 1 59 59 LYS CA C 13 58.752 0.006 . . . . . . . 553 K CA . 51329 1 203 . 1 . 1 60 60 ASP H H 1 7.918 0.002 . . . . . . . 554 D HN . 51329 1 204 . 1 . 1 60 60 ASP C C 13 174.424 0.000 . . . . . . . 554 D C . 51329 1 205 . 1 . 1 60 60 ASP CA C 13 56.910 0.000 . . . . . . . 554 D CA . 51329 1 206 . 1 . 1 60 60 ASP CB C 13 42.004 0.069 . . . . . . . 554 D CB . 51329 1 207 . 1 . 1 60 60 ASP N N 15 117.710 0.003 . . . . . . . 554 D N . 51329 1 208 . 1 . 1 61 61 TYR H H 1 8.303 0.003 . . . . . . . 555 Y HN . 51329 1 209 . 1 . 1 61 61 TYR CA C 13 59.769 0.000 . . . . . . . 555 Y CA . 51329 1 210 . 1 . 1 61 61 TYR N N 15 124.474 0.011 . . . . . . . 555 Y N . 51329 1 211 . 1 . 1 62 62 PRO C C 13 173.131 0.000 . . . . . . . 556 P C . 51329 1 212 . 1 . 1 62 62 PRO CA C 13 65.653 0.038 . . . . . . . 556 P CA . 51329 1 213 . 1 . 1 62 62 PRO CB C 13 31.451 0.038 . . . . . . . 556 P CB . 51329 1 214 . 1 . 1 63 63 ASP H H 1 8.808 0.004 . . . . . . . 557 D HN . 51329 1 215 . 1 . 1 63 63 ASP C C 13 174.594 0.000 . . . . . . . 557 D C . 51329 1 216 . 1 . 1 63 63 ASP CA C 13 56.397 0.043 . . . . . . . 557 D CA . 51329 1 217 . 1 . 1 63 63 ASP CB C 13 39.976 0.021 . . . . . . . 557 D CB . 51329 1 218 . 1 . 1 63 63 ASP N N 15 116.672 0.008 . . . . . . . 557 D N . 51329 1 219 . 1 . 1 64 64 TYR H H 1 7.805 0.002 . . . . . . . 558 Y HN . 51329 1 220 . 1 . 1 64 64 TYR C C 13 176.960 0.000 . . . . . . . 558 Y C . 51329 1 221 . 1 . 1 64 64 TYR CA C 13 62.079 0.080 . . . . . . . 558 Y CA . 51329 1 222 . 1 . 1 64 64 TYR CB C 13 38.612 0.002 . . . . . . . 558 Y CB . 51329 1 223 . 1 . 1 64 64 TYR N N 15 122.267 0.018 . . . . . . . 558 Y N . 51329 1 224 . 1 . 1 65 65 TYR H H 1 7.159 0.006 . . . . . . . 559 Y HN . 51329 1 225 . 1 . 1 65 65 TYR C C 13 177.124 0.000 . . . . . . . 559 Y C . 51329 1 226 . 1 . 1 65 65 TYR CA C 13 60.150 0.070 . . . . . . . 559 Y CA . 51329 1 227 . 1 . 1 65 65 TYR CB C 13 38.171 0.028 . . . . . . . 559 Y CB . 51329 1 228 . 1 . 1 65 65 TYR N N 15 113.102 0.015 . . . . . . . 559 Y N . 51329 1 229 . 1 . 1 66 66 LYS H H 1 7.378 0.004 . . . . . . . 560 K HN . 51329 1 230 . 1 . 1 66 66 LYS C C 13 176.298 0.000 . . . . . . . 560 K C . 51329 1 231 . 1 . 1 66 66 LYS CA C 13 57.393 0.016 . . . . . . . 560 K CA . 51329 1 232 . 1 . 1 66 66 LYS CB C 13 32.961 0.029 . . . . . . . 560 K CB . 51329 1 233 . 1 . 1 66 66 LYS N N 15 118.077 0.020 . . . . . . . 560 K N . 51329 1 234 . 1 . 1 67 67 ILE H H 1 6.935 0.003 . . . . . . . 561 I HN . 51329 1 235 . 1 . 1 67 67 ILE C C 13 178.014 0.000 . . . . . . . 561 I C . 51329 1 236 . 1 . 1 67 67 ILE CA C 13 62.120 0.063 . . . . . . . 561 I CA . 51329 1 237 . 1 . 1 67 67 ILE CB C 13 40.341 0.010 . . . . . . . 561 I CB . 51329 1 238 . 1 . 1 67 67 ILE N N 15 116.462 0.009 . . . . . . . 561 I N . 51329 1 239 . 1 . 1 68 68 ILE H H 1 8.088 0.004 . . . . . . . 562 I HN . 51329 1 240 . 1 . 1 68 68 ILE CA C 13 57.344 0.000 . . . . . . . 562 I CA . 51329 1 241 . 1 . 1 68 68 ILE CB C 13 33.891 0.000 . . . . . . . 562 I CB . 51329 1 242 . 1 . 1 68 68 ILE N N 15 122.195 0.033 . . . . . . . 562 I N . 51329 1 243 . 1 . 1 71 71 PRO C C 13 177.904 0.000 . . . . . . . 565 P C . 51329 1 244 . 1 . 1 71 71 PRO CA C 13 62.681 0.067 . . . . . . . 565 P CA . 51329 1 245 . 1 . 1 71 71 PRO CB C 13 33.152 0.000 . . . . . . . 565 P CB . 51329 1 246 . 1 . 1 72 72 MET H H 1 8.627 0.008 . . . . . . . 566 M HN . 51329 1 247 . 1 . 1 72 72 MET C C 13 180.278 0.000 . . . . . . . 566 M C . 51329 1 248 . 1 . 1 72 72 MET CA C 13 53.574 0.019 . . . . . . . 566 M CA . 51329 1 249 . 1 . 1 72 72 MET CB C 13 32.710 0.088 . . . . . . . 566 M CB . 51329 1 250 . 1 . 1 72 72 MET N N 15 118.697 0.013 . . . . . . . 566 M N . 51329 1 251 . 1 . 1 73 73 ASP H H 1 7.573 0.004 . . . . . . . 567 D HN . 51329 1 252 . 1 . 1 73 73 ASP CA C 13 53.766 0.000 . . . . . . . 567 D CA . 51329 1 253 . 1 . 1 73 73 ASP CB C 13 42.472 0.000 . . . . . . . 567 D CB . 51329 1 254 . 1 . 1 73 73 ASP N N 15 123.210 0.033 . . . . . . . 567 D N . 51329 1 255 . 1 . 1 78 78 GLU C C 13 173.490 0.000 . . . . . . . 572 E C . 51329 1 256 . 1 . 1 78 78 GLU CA C 13 59.912 0.064 . . . . . . . 572 E CA . 51329 1 257 . 1 . 1 78 78 GLU CB C 13 29.208 0.000 . . . . . . . 572 E CB . 51329 1 258 . 1 . 1 79 79 HIS H H 1 7.261 0.006 . . . . . . . 573 H HN . 51329 1 259 . 1 . 1 79 79 HIS CA C 13 57.954 0.000 . . . . . . . 573 H CA . 51329 1 260 . 1 . 1 79 79 HIS CB C 13 39.479 0.000 . . . . . . . 573 H CB . 51329 1 261 . 1 . 1 79 79 HIS N N 15 121.722 0.027 . . . . . . . 573 H N . 51329 1 262 . 1 . 1 80 80 ASN C C 13 174.603 0.000 . . . . . . . 574 N C . 51329 1 263 . 1 . 1 80 80 ASN CA C 13 59.046 0.039 . . . . . . . 574 N CA . 51329 1 264 . 1 . 1 80 80 ASN CB C 13 38.808 0.000 . . . . . . . 574 N CB . 51329 1 265 . 1 . 1 81 81 ILE H H 1 7.708 0.016 . . . . . . . 575 I HN . 51329 1 266 . 1 . 1 81 81 ILE C C 13 175.156 0.000 . . . . . . . 575 I C . 51329 1 267 . 1 . 1 81 81 ILE CA C 13 66.458 0.005 . . . . . . . 575 I CA . 51329 1 268 . 1 . 1 81 81 ILE CB C 13 39.005 0.003 . . . . . . . 575 I CB . 51329 1 269 . 1 . 1 81 81 ILE N N 15 119.840 0.023 . . . . . . . 575 I N . 51329 1 270 . 1 . 1 82 82 ARG H H 1 8.851 0.002 . . . . . . . 576 R HN . 51329 1 271 . 1 . 1 82 82 ARG C C 13 175.081 0.000 . . . . . . . 576 R C . 51329 1 272 . 1 . 1 82 82 ARG CA C 13 60.536 0.097 . . . . . . . 576 R CA . 51329 1 273 . 1 . 1 82 82 ARG CB C 13 29.648 0.079 . . . . . . . 576 R CB . 51329 1 274 . 1 . 1 82 82 ARG N N 15 120.644 0.039 . . . . . . . 576 R N . 51329 1 275 . 1 . 1 83 83 ASN H H 1 8.680 0.002 . . . . . . . 577 N HN . 51329 1 276 . 1 . 1 83 83 ASN CA C 13 55.134 0.000 . . . . . . . 577 N CA . 51329 1 277 . 1 . 1 83 83 ASN CB C 13 37.987 0.000 . . . . . . . 577 N CB . 51329 1 278 . 1 . 1 83 83 ASN N N 15 120.585 0.039 . . . . . . . 577 N N . 51329 1 279 . 1 . 1 87 87 ALA C C 13 175.347 0.000 . . . . . . . 581 A C . 51329 1 280 . 1 . 1 87 87 ALA CA C 13 53.154 0.059 . . . . . . . 581 A CA . 51329 1 281 . 1 . 1 87 87 ALA CB C 13 18.534 0.000 . . . . . . . 581 A CB . 51329 1 282 . 1 . 1 88 88 GLY H H 1 7.508 0.004 . . . . . . . 582 G HN . 51329 1 283 . 1 . 1 88 88 GLY C C 13 180.006 0.000 . . . . . . . 582 G C . 51329 1 284 . 1 . 1 88 88 GLY CA C 13 44.704 0.076 . . . . . . . 582 G CA . 51329 1 285 . 1 . 1 88 88 GLY N N 15 124.031 0.016 . . . . . . . 582 G N . 51329 1 286 . 1 . 1 89 89 GLU H H 1 9.395 0.003 . . . . . . . 583 E HN . 51329 1 287 . 1 . 1 89 89 GLU CA C 13 58.637 0.000 . . . . . . . 583 E CA . 51329 1 288 . 1 . 1 89 89 GLU CB C 13 29.252 0.000 . . . . . . . 583 E CB . 51329 1 289 . 1 . 1 89 89 GLU N N 15 118.121 0.011 . . . . . . . 583 E N . 51329 1 290 . 1 . 1 90 90 GLU C C 13 174.120 0.000 . . . . . . . 584 E C . 51329 1 291 . 1 . 1 90 90 GLU CA C 13 60.697 0.000 . . . . . . . 584 E CA . 51329 1 292 . 1 . 1 90 90 GLU CB C 13 28.148 0.000 . . . . . . . 584 E CB . 51329 1 293 . 1 . 1 91 91 GLY H H 1 7.918 0.006 . . . . . . . 585 G HN . 51329 1 294 . 1 . 1 91 91 GLY CA C 13 47.199 0.000 . . . . . . . 585 G CA . 51329 1 295 . 1 . 1 91 91 GLY N N 15 128.977 0.032 . . . . . . . 585 G N . 51329 1 296 . 1 . 1 92 92 MET C C 13 175.081 0.000 . . . . . . . 586 M C . 51329 1 297 . 1 . 1 92 92 MET CA C 13 55.147 0.089 . . . . . . . 586 M CA . 51329 1 298 . 1 . 1 92 92 MET CB C 13 38.233 0.021 . . . . . . . 586 M CB . 51329 1 299 . 1 . 1 93 93 ILE H H 1 8.545 0.004 . . . . . . . 587 I HN . 51329 1 300 . 1 . 1 93 93 ILE C C 13 174.619 0.000 . . . . . . . 587 I C . 51329 1 301 . 1 . 1 93 93 ILE CA C 13 66.086 0.067 . . . . . . . 587 I CA . 51329 1 302 . 1 . 1 93 93 ILE CB C 13 38.783 0.031 . . . . . . . 587 I CB . 51329 1 303 . 1 . 1 93 93 ILE N N 15 121.507 0.022 . . . . . . . 587 I N . 51329 1 304 . 1 . 1 94 94 GLU H H 1 8.215 0.006 . . . . . . . 588 E HN . 51329 1 305 . 1 . 1 94 94 GLU C C 13 175.656 0.000 . . . . . . . 588 E C . 51329 1 306 . 1 . 1 94 94 GLU CA C 13 59.193 0.067 . . . . . . . 588 E CA . 51329 1 307 . 1 . 1 94 94 GLU CB C 13 30.456 0.067 . . . . . . . 588 E CB . 51329 1 308 . 1 . 1 94 94 GLU N N 15 119.406 0.008 . . . . . . . 588 E N . 51329 1 309 . 1 . 1 95 95 ASP H H 1 7.720 0.006 . . . . . . . 589 D HN . 51329 1 310 . 1 . 1 95 95 ASP C C 13 179.988 0.000 . . . . . . . 589 D C . 51329 1 311 . 1 . 1 95 95 ASP CA C 13 53.362 0.004 . . . . . . . 589 D CA . 51329 1 312 . 1 . 1 95 95 ASP CB C 13 38.554 0.062 . . . . . . . 589 D CB . 51329 1 313 . 1 . 1 95 95 ASP N N 15 113.546 0.012 . . . . . . . 589 D N . 51329 1 314 . 1 . 1 96 96 MET H H 1 7.691 0.001 . . . . . . . 590 M HN . 51329 1 315 . 1 . 1 96 96 MET C C 13 177.399 0.000 . . . . . . . 590 M C . 51329 1 316 . 1 . 1 96 96 MET CA C 13 55.848 0.078 . . . . . . . 590 M CA . 51329 1 317 . 1 . 1 96 96 MET CB C 13 38.936 0.082 . . . . . . . 590 M CB . 51329 1 318 . 1 . 1 96 96 MET N N 15 115.934 0.012 . . . . . . . 590 M N . 51329 1 319 . 1 . 1 97 97 LYS H H 1 8.251 0.003 . . . . . . . 591 K HN . 51329 1 320 . 1 . 1 97 97 LYS CA C 13 56.567 0.000 . . . . . . . 591 K CA . 51329 1 321 . 1 . 1 97 97 LYS CB C 13 32.272 0.000 . . . . . . . 591 K CB . 51329 1 322 . 1 . 1 97 97 LYS N N 15 114.598 0.019 . . . . . . . 591 K N . 51329 1 323 . 1 . 1 100 100 PHE C C 13 175.709 0.000 . . . . . . . 594 F C . 51329 1 324 . 1 . 1 100 100 PHE CA C 13 59.625 0.000 . . . . . . . 594 F CA . 51329 1 325 . 1 . 1 100 100 PHE CB C 13 37.918 0.000 . . . . . . . 594 F CB . 51329 1 326 . 1 . 1 101 101 ARG H H 1 8.884 0.007 . . . . . . . 595 R HN . 51329 1 327 . 1 . 1 101 101 ARG C C 13 173.228 0.000 . . . . . . . 595 R C . 51329 1 328 . 1 . 1 101 101 ARG CA C 13 60.171 0.044 . . . . . . . 595 R CA . 51329 1 329 . 1 . 1 101 101 ARG CB C 13 30.147 0.010 . . . . . . . 595 R CB . 51329 1 330 . 1 . 1 101 101 ARG N N 15 121.945 0.024 . . . . . . . 595 R N . 51329 1 331 . 1 . 1 102 102 ASN H H 1 9.011 0.005 . . . . . . . 596 N HN . 51329 1 332 . 1 . 1 102 102 ASN C C 13 175.644 0.000 . . . . . . . 596 N C . 51329 1 333 . 1 . 1 102 102 ASN CA C 13 55.453 0.014 . . . . . . . 596 N CA . 51329 1 334 . 1 . 1 102 102 ASN CB C 13 37.990 0.038 . . . . . . . 596 N CB . 51329 1 335 . 1 . 1 102 102 ASN N N 15 119.620 0.019 . . . . . . . 596 N N . 51329 1 336 . 1 . 1 103 103 ALA H H 1 7.668 0.007 . . . . . . . 597 A HN . 51329 1 337 . 1 . 1 103 103 ALA C C 13 173.936 0.000 . . . . . . . 597 A C . 51329 1 338 . 1 . 1 103 103 ALA CA C 13 55.303 0.055 . . . . . . . 597 A CA . 51329 1 339 . 1 . 1 103 103 ALA CB C 13 18.727 0.083 . . . . . . . 597 A CB . 51329 1 340 . 1 . 1 103 103 ALA N N 15 120.930 0.022 . . . . . . . 597 A N . 51329 1 341 . 1 . 1 104 104 ARG H H 1 7.293 0.007 . . . . . . . 598 R HN . 51329 1 342 . 1 . 1 104 104 ARG C C 13 175.144 0.000 . . . . . . . 598 R C . 51329 1 343 . 1 . 1 104 104 ARG CA C 13 59.820 0.030 . . . . . . . 598 R CA . 51329 1 344 . 1 . 1 104 104 ARG CB C 13 30.531 0.025 . . . . . . . 598 R CB . 51329 1 345 . 1 . 1 104 104 ARG N N 15 115.442 0.033 . . . . . . . 598 R N . 51329 1 346 . 1 . 1 105 105 HIS H H 1 7.971 0.008 . . . . . . . 599 H HN . 51329 1 347 . 1 . 1 105 105 HIS C C 13 176.019 0.000 . . . . . . . 599 H C . 51329 1 348 . 1 . 1 105 105 HIS CA C 13 59.810 0.000 . . . . . . . 599 H CA . 51329 1 349 . 1 . 1 105 105 HIS CB C 13 32.701 0.000 . . . . . . . 599 H CB . 51329 1 350 . 1 . 1 105 105 HIS N N 15 120.219 0.026 . . . . . . . 599 H N . 51329 1 351 . 1 . 1 106 106 TYR H H 1 8.202 0.007 . . . . . . . 600 Y HN . 51329 1 352 . 1 . 1 106 106 TYR C C 13 178.101 0.000 . . . . . . . 600 Y C . 51329 1 353 . 1 . 1 106 106 TYR CA C 13 60.736 0.092 . . . . . . . 600 Y CA . 51329 1 354 . 1 . 1 106 106 TYR CB C 13 40.346 0.054 . . . . . . . 600 Y CB . 51329 1 355 . 1 . 1 106 106 TYR N N 15 115.657 0.012 . . . . . . . 600 Y N . 51329 1 356 . 1 . 1 107 107 ASN H H 1 7.422 0.006 . . . . . . . 601 N HN . 51329 1 357 . 1 . 1 107 107 ASN C C 13 179.850 0.000 . . . . . . . 601 N C . 51329 1 358 . 1 . 1 107 107 ASN CA C 13 52.992 0.054 . . . . . . . 601 N CA . 51329 1 359 . 1 . 1 107 107 ASN CB C 13 41.333 0.022 . . . . . . . 601 N CB . 51329 1 360 . 1 . 1 107 107 ASN N N 15 113.774 0.039 . . . . . . . 601 N N . 51329 1 361 . 1 . 1 108 108 GLU H H 1 8.553 0.004 . . . . . . . 602 E HN . 51329 1 362 . 1 . 1 108 108 GLU C C 13 175.727 0.000 . . . . . . . 602 E C . 51329 1 363 . 1 . 1 108 108 GLU CA C 13 56.188 0.016 . . . . . . . 602 E CA . 51329 1 364 . 1 . 1 108 108 GLU CB C 13 30.731 0.046 . . . . . . . 602 E CB . 51329 1 365 . 1 . 1 108 108 GLU N N 15 117.321 0.042 . . . . . . . 602 E N . 51329 1 366 . 1 . 1 109 109 GLU H H 1 8.714 0.005 . . . . . . . 603 E HN . 51329 1 367 . 1 . 1 109 109 GLU C C 13 176.176 0.000 . . . . . . . 603 E C . 51329 1 368 . 1 . 1 109 109 GLU CA C 13 57.851 0.082 . . . . . . . 603 E CA . 51329 1 369 . 1 . 1 109 109 GLU CB C 13 28.978 0.045 . . . . . . . 603 E CB . 51329 1 370 . 1 . 1 109 109 GLU N N 15 125.427 0.018 . . . . . . . 603 E N . 51329 1 371 . 1 . 1 110 110 GLY H H 1 6.945 0.007 . . . . . . . 604 G HN . 51329 1 372 . 1 . 1 110 110 GLY C C 13 178.880 0.000 . . . . . . . 604 G C . 51329 1 373 . 1 . 1 110 110 GLY CA C 13 45.186 0.066 . . . . . . . 604 G CA . 51329 1 374 . 1 . 1 110 110 GLY N N 15 111.859 0.003 . . . . . . . 604 G N . 51329 1 375 . 1 . 1 111 111 SER H H 1 7.838 0.002 . . . . . . . 605 S HN . 51329 1 376 . 1 . 1 111 111 SER C C 13 178.484 0.000 . . . . . . . 605 S C . 51329 1 377 . 1 . 1 111 111 SER CA C 13 58.406 0.015 . . . . . . . 605 S CA . 51329 1 378 . 1 . 1 111 111 SER CB C 13 65.395 0.037 . . . . . . . 605 S CB . 51329 1 379 . 1 . 1 111 111 SER N N 15 115.432 0.017 . . . . . . . 605 S N . 51329 1 380 . 1 . 1 112 112 GLN H H 1 8.891 0.007 . . . . . . . 606 Q HN . 51329 1 381 . 1 . 1 112 112 GLN C C 13 175.176 0.000 . . . . . . . 606 Q C . 51329 1 382 . 1 . 1 112 112 GLN CA C 13 60.010 0.087 . . . . . . . 606 Q CA . 51329 1 383 . 1 . 1 112 112 GLN CB C 13 30.630 0.050 . . . . . . . 606 Q CB . 51329 1 384 . 1 . 1 112 112 GLN N N 15 123.378 0.030 . . . . . . . 606 Q N . 51329 1 385 . 1 . 1 113 113 VAL H H 1 8.360 0.005 . . . . . . . 607 V HN . 51329 1 386 . 1 . 1 113 113 VAL C C 13 176.443 0.000 . . . . . . . 607 V C . 51329 1 387 . 1 . 1 113 113 VAL CA C 13 65.628 0.024 . . . . . . . 607 V CA . 51329 1 388 . 1 . 1 113 113 VAL CB C 13 31.782 0.031 . . . . . . . 607 V CB . 51329 1 389 . 1 . 1 113 113 VAL N N 15 116.537 0.016 . . . . . . . 607 V N . 51329 1 390 . 1 . 1 114 114 TYR H H 1 7.052 0.005 . . . . . . . 608 Y HN . 51329 1 391 . 1 . 1 114 114 TYR C C 13 175.794 0.000 . . . . . . . 608 Y C . 51329 1 392 . 1 . 1 114 114 TYR CA C 13 61.844 0.072 . . . . . . . 608 Y CA . 51329 1 393 . 1 . 1 114 114 TYR CB C 13 40.251 0.104 . . . . . . . 608 Y CB . 51329 1 394 . 1 . 1 114 114 TYR N N 15 121.215 0.016 . . . . . . . 608 Y N . 51329 1 395 . 1 . 1 115 115 ASN H H 1 8.262 0.007 . . . . . . . 609 N HN . 51329 1 396 . 1 . 1 115 115 ASN C C 13 174.488 0.000 . . . . . . . 609 N C . 51329 1 397 . 1 . 1 115 115 ASN CA C 13 56.286 0.019 . . . . . . . 609 N CA . 51329 1 398 . 1 . 1 115 115 ASN CB C 13 38.354 0.009 . . . . . . . 609 N CB . 51329 1 399 . 1 . 1 115 115 ASN N N 15 117.738 0.013 . . . . . . . 609 N N . 51329 1 400 . 1 . 1 116 116 ASP H H 1 9.390 0.004 . . . . . . . 610 D HN . 51329 1 401 . 1 . 1 116 116 ASP CA C 13 57.789 0.000 . . . . . . . 610 D CA . 51329 1 402 . 1 . 1 116 116 ASP CB C 13 40.347 0.000 . . . . . . . 610 D CB . 51329 1 403 . 1 . 1 116 116 ASP N N 15 123.105 0.019 . . . . . . . 610 D N . 51329 1 404 . 1 . 1 117 117 ALA C C 13 175.365 0.000 . . . . . . . 611 A C . 51329 1 405 . 1 . 1 117 117 ALA CA C 13 52.875 0.077 . . . . . . . 611 A CA . 51329 1 406 . 1 . 1 117 117 ALA CB C 13 19.407 0.022 . . . . . . . 611 A CB . 51329 1 407 . 1 . 1 118 118 HIS H H 1 8.469 0.003 . . . . . . . 612 H HN . 51329 1 408 . 1 . 1 118 118 HIS CA C 13 56.748 0.000 . . . . . . . 612 H CA . 51329 1 409 . 1 . 1 118 118 HIS CB C 13 30.437 0.000 . . . . . . . 612 H CB . 51329 1 410 . 1 . 1 118 118 HIS N N 15 119.784 0.027 . . . . . . . 612 H N . 51329 1 411 . 1 . 1 119 119 ILE C C 13 178.923 0.000 . . . . . . . 613 I C . 51329 1 412 . 1 . 1 119 119 ILE CA C 13 57.495 0.074 . . . . . . . 613 I CA . 51329 1 413 . 1 . 1 119 119 ILE CB C 13 39.667 0.014 . . . . . . . 613 I CB . 51329 1 414 . 1 . 1 120 120 LEU H H 1 7.736 0.009 . . . . . . . 614 L HN . 51329 1 415 . 1 . 1 120 120 LEU C C 13 176.077 0.000 . . . . . . . 614 L C . 51329 1 416 . 1 . 1 120 120 LEU CA C 13 56.069 0.000 . . . . . . . 614 L CA . 51329 1 417 . 1 . 1 120 120 LEU CB C 13 41.995 0.061 . . . . . . . 614 L CB . 51329 1 418 . 1 . 1 120 120 LEU N N 15 125.352 0.038 . . . . . . . 614 L N . 51329 1 419 . 1 . 1 121 121 GLU H H 1 7.768 0.002 . . . . . . . 615 E HN . 51329 1 420 . 1 . 1 121 121 GLU CA C 13 60.098 0.000 . . . . . . . 615 E CA . 51329 1 421 . 1 . 1 121 121 GLU CB C 13 33.566 0.000 . . . . . . . 615 E CB . 51329 1 422 . 1 . 1 121 121 GLU N N 15 118.724 0.002 . . . . . . . 615 E N . 51329 1 423 . 1 . 1 122 122 LYS CA C 13 58.088 0.000 . . . . . . . 616 K CA . 51329 1 424 . 1 . 1 123 123 LEU C C 13 173.040 0.000 . . . . . . . 617 L C . 51329 1 425 . 1 . 1 123 123 LEU CA C 13 58.095 0.000 . . . . . . . 617 L CA . 51329 1 426 . 1 . 1 123 123 LEU CB C 13 42.082 0.056 . . . . . . . 617 L CB . 51329 1 427 . 1 . 1 124 124 LEU H H 1 8.072 0.001 . . . . . . . 618 L HN . 51329 1 428 . 1 . 1 124 124 LEU C C 13 175.129 0.000 . . . . . . . 618 L C . 51329 1 429 . 1 . 1 124 124 LEU CA C 13 58.283 0.020 . . . . . . . 618 L CA . 51329 1 430 . 1 . 1 124 124 LEU CB C 13 42.362 0.076 . . . . . . . 618 L CB . 51329 1 431 . 1 . 1 124 124 LEU N N 15 120.536 0.005 . . . . . . . 618 L N . 51329 1 432 . 1 . 1 125 125 LYS H H 1 7.909 0.005 . . . . . . . 619 K HN . 51329 1 433 . 1 . 1 125 125 LYS C C 13 172.924 0.000 . . . . . . . 619 K C . 51329 1 434 . 1 . 1 125 125 LYS CA C 13 60.176 0.016 . . . . . . . 619 K CA . 51329 1 435 . 1 . 1 125 125 LYS CB C 13 32.446 0.109 . . . . . . . 619 K CB . 51329 1 436 . 1 . 1 125 125 LYS N N 15 118.662 0.013 . . . . . . . 619 K N . 51329 1 437 . 1 . 1 126 126 GLU H H 1 8.522 0.003 . . . . . . . 620 E HN . 51329 1 438 . 1 . 1 126 126 GLU C C 13 173.879 0.000 . . . . . . . 620 E C . 51329 1 439 . 1 . 1 126 126 GLU CA C 13 59.295 0.019 . . . . . . . 620 E CA . 51329 1 440 . 1 . 1 126 126 GLU CB C 13 29.110 0.051 . . . . . . . 620 E CB . 51329 1 441 . 1 . 1 126 126 GLU N N 15 119.725 0.006 . . . . . . . 620 E N . 51329 1 442 . 1 . 1 127 127 LYS H H 1 8.261 0.006 . . . . . . . 621 K HN . 51329 1 443 . 1 . 1 127 127 LYS C C 13 174.545 0.000 . . . . . . . 621 K C . 51329 1 444 . 1 . 1 127 127 LYS CA C 13 60.139 0.027 . . . . . . . 621 K CA . 51329 1 445 . 1 . 1 127 127 LYS CB C 13 32.122 0.000 . . . . . . . 621 K CB . 51329 1 446 . 1 . 1 127 127 LYS N N 15 118.134 0.007 . . . . . . . 621 K N . 51329 1 447 . 1 . 1 128 128 ARG H H 1 8.058 0.004 . . . . . . . 622 R HN . 51329 1 448 . 1 . 1 128 128 ARG C C 13 174.649 0.000 . . . . . . . 622 R C . 51329 1 449 . 1 . 1 128 128 ARG CA C 13 60.264 0.084 . . . . . . . 622 R CA . 51329 1 450 . 1 . 1 128 128 ARG CB C 13 29.624 0.091 . . . . . . . 622 R CB . 51329 1 451 . 1 . 1 128 128 ARG N N 15 119.392 0.008 . . . . . . . 622 R N . 51329 1 452 . 1 . 1 129 129 LYS H H 1 7.552 0.002 . . . . . . . 623 K HN . 51329 1 453 . 1 . 1 129 129 LYS CA C 13 59.867 0.000 . . . . . . . 623 K CA . 51329 1 454 . 1 . 1 129 129 LYS CB C 13 32.102 0.000 . . . . . . . 623 K CB . 51329 1 455 . 1 . 1 129 129 LYS N N 15 119.631 0.007 . . . . . . . 623 K N . 51329 1 456 . 1 . 1 130 130 GLU H H 1 9.116 0.006 . . . . . . . 624 E HN . 51329 1 457 . 1 . 1 130 130 GLU CA C 13 57.104 0.000 . . . . . . . 624 E CA . 51329 1 458 . 1 . 1 130 130 GLU CB C 13 30.118 0.000 . . . . . . . 624 E CB . 51329 1 459 . 1 . 1 130 130 GLU N N 15 127.582 0.023 . . . . . . . 624 E N . 51329 1 460 . 1 . 1 131 131 LEU H H 1 7.740 0.004 . . . . . . . 625 L HN . 51329 1 461 . 1 . 1 131 131 LEU C C 13 174.218 0.000 . . . . . . . 625 L C . 51329 1 462 . 1 . 1 131 131 LEU CA C 13 56.772 0.000 . . . . . . . 625 L CA . 51329 1 463 . 1 . 1 131 131 LEU CB C 13 41.751 0.000 . . . . . . . 625 L CB . 51329 1 464 . 1 . 1 131 131 LEU N N 15 128.734 0.019 . . . . . . . 625 L N . 51329 1 465 . 1 . 1 132 132 GLY H H 1 7.385 0.001 . . . . . . . 626 G HN . 51329 1 466 . 1 . 1 132 132 GLY CA C 13 44.596 0.000 . . . . . . . 626 G CA . 51329 1 467 . 1 . 1 132 132 GLY N N 15 126.629 0.011 . . . . . . . 626 G N . 51329 1 468 . 1 . 1 133 133 PRO C C 13 176.075 0.000 . . . . . . . 627 P C . 51329 1 469 . 1 . 1 133 133 PRO CA C 13 62.792 0.000 . . . . . . . 627 P CA . 51329 1 470 . 1 . 1 133 133 PRO CB C 13 32.147 0.000 . . . . . . . 627 P CB . 51329 1 471 . 1 . 1 134 134 LEU H H 1 8.547 0.004 . . . . . . . 628 L HN . 51329 1 472 . 1 . 1 134 134 LEU CA C 13 53.318 0.000 . . . . . . . 628 L CA . 51329 1 473 . 1 . 1 134 134 LEU CB C 13 42.180 0.000 . . . . . . . 628 L CB . 51329 1 474 . 1 . 1 134 134 LEU N N 15 124.250 0.001 . . . . . . . 628 L N . 51329 1 475 . 1 . 1 135 135 PRO C C 13 176.754 0.000 . . . . . . . 629 P C . 51329 1 476 . 1 . 1 135 135 PRO CA C 13 62.935 0.000 . . . . . . . 629 P CA . 51329 1 477 . 1 . 1 135 135 PRO CB C 13 32.137 0.000 . . . . . . . 629 P CB . 51329 1 478 . 1 . 1 136 136 ASP H H 1 8.441 0.002 . . . . . . . 630 D HN . 51329 1 479 . 1 . 1 136 136 ASP C C 13 176.901 0.000 . . . . . . . 630 D C . 51329 1 480 . 1 . 1 136 136 ASP CA C 13 54.626 0.051 . . . . . . . 630 D CA . 51329 1 481 . 1 . 1 136 136 ASP CB C 13 41.337 0.042 . . . . . . . 630 D CB . 51329 1 482 . 1 . 1 136 136 ASP N N 15 120.963 0.006 . . . . . . . 630 D N . 51329 1 483 . 1 . 1 137 137 ASP H H 1 8.305 0.001 . . . . . . . 631 D HN . 51329 1 484 . 1 . 1 137 137 ASP CA C 13 54.722 0.000 . . . . . . . 631 D CA . 51329 1 485 . 1 . 1 137 137 ASP CB C 13 41.225 0.000 . . . . . . . 631 D CB . 51329 1 486 . 1 . 1 137 137 ASP N N 15 120.503 0.011 . . . . . . . 631 D N . 51329 1 487 . 1 . 1 139 139 ASP C C 13 176.577 0.000 . . . . . . . 633 D C . 51329 1 488 . 1 . 1 139 139 ASP CA C 13 54.727 0.000 . . . . . . . 633 D CA . 51329 1 489 . 1 . 1 139 139 ASP CB C 13 41.258 0.000 . . . . . . . 633 D CB . 51329 1 490 . 1 . 1 140 140 MET H H 1 8.213 0.001 . . . . . . . 634 M HN . 51329 1 491 . 1 . 1 140 140 MET C C 13 177.054 0.000 . . . . . . . 634 M C . 51329 1 492 . 1 . 1 140 140 MET CA C 13 55.480 0.047 . . . . . . . 634 M CA . 51329 1 493 . 1 . 1 140 140 MET CB C 13 32.842 0.004 . . . . . . . 634 M CB . 51329 1 494 . 1 . 1 140 140 MET N N 15 119.986 0.002 . . . . . . . 634 M N . 51329 1 495 . 1 . 1 141 141 ALA H H 1 8.173 0.002 . . . . . . . 635 A HN . 51329 1 496 . 1 . 1 141 141 ALA C C 13 175.525 0.000 . . . . . . . 635 A C . 51329 1 497 . 1 . 1 141 141 ALA CA C 13 52.524 0.000 . . . . . . . 635 A CA . 51329 1 498 . 1 . 1 141 141 ALA CB C 13 19.371 0.000 . . . . . . . 635 A CB . 51329 1 499 . 1 . 1 141 141 ALA N N 15 124.569 0.011 . . . . . . . 635 A N . 51329 1 500 . 1 . 1 142 142 SER H H 1 8.265 0.002 . . . . . . . 636 S HN . 51329 1 501 . 1 . 1 142 142 SER CA C 13 56.443 0.000 . . . . . . . 636 S CA . 51329 1 502 . 1 . 1 142 142 SER CB C 13 63.463 0.003 . . . . . . . 636 S CB . 51329 1 503 . 1 . 1 142 142 SER N N 15 116.521 0.066 . . . . . . . 636 S N . 51329 1 504 . 1 . 1 143 143 PRO C C 13 176.237 0.000 . . . . . . . 637 P C . 51329 1 505 . 1 . 1 143 143 PRO CA C 13 63.404 0.052 . . . . . . . 637 P CA . 51329 1 506 . 1 . 1 143 143 PRO CB C 13 32.041 0.003 . . . . . . . 637 P CB . 51329 1 507 . 1 . 1 144 144 ALA H H 1 8.307 0.003 . . . . . . . 638 A HN . 51329 1 508 . 1 . 1 144 144 ALA C C 13 175.138 0.000 . . . . . . . 638 A C . 51329 1 509 . 1 . 1 144 144 ALA CA C 13 52.899 0.000 . . . . . . . 638 A CA . 51329 1 510 . 1 . 1 144 144 ALA CB C 13 19.208 0.000 . . . . . . . 638 A CB . 51329 1 511 . 1 . 1 144 144 ALA N N 15 123.804 0.020 . . . . . . . 638 A N . 51329 1 512 . 1 . 1 145 145 GLU H H 1 8.283 0.000 . . . . . . . 639 E HN . 51329 1 513 . 1 . 1 145 145 GLU C C 13 176.867 0.000 . . . . . . . 639 E C . 51329 1 514 . 1 . 1 145 145 GLU CA C 13 56.767 0.000 . . . . . . . 639 E CA . 51329 1 515 . 1 . 1 145 145 GLU CB C 13 30.448 0.000 . . . . . . . 639 E CB . 51329 1 516 . 1 . 1 145 145 GLU N N 15 119.355 0.009 . . . . . . . 639 E N . 51329 1 517 . 1 . 1 146 146 ASN H H 1 8.301 0.004 . . . . . . . 640 N HN . 51329 1 518 . 1 . 1 146 146 ASN C C 13 178.157 0.000 . . . . . . . 640 N C . 51329 1 519 . 1 . 1 146 146 ASN CA C 13 53.364 0.057 . . . . . . . 640 N CA . 51329 1 520 . 1 . 1 146 146 ASN CB C 13 38.813 0.017 . . . . . . . 640 N CB . 51329 1 521 . 1 . 1 146 146 ASN N N 15 118.906 0.013 . . . . . . . 640 N N . 51329 1 522 . 1 . 1 147 147 LEU H H 1 8.003 0.003 . . . . . . . 641 L HN . 51329 1 523 . 1 . 1 147 147 LEU C C 13 176.308 0.000 . . . . . . . 641 L C . 51329 1 524 . 1 . 1 147 147 LEU CA C 13 55.435 0.065 . . . . . . . 641 L CA . 51329 1 525 . 1 . 1 147 147 LEU CB C 13 42.390 0.027 . . . . . . . 641 L CB . 51329 1 526 . 1 . 1 147 147 LEU N N 15 121.948 0.007 . . . . . . . 641 L N . 51329 1 527 . 1 . 1 148 148 TYR H H 1 7.942 0.003 . . . . . . . 642 Y HN . 51329 1 528 . 1 . 1 148 148 TYR C C 13 177.834 0.000 . . . . . . . 642 Y C . 51329 1 529 . 1 . 1 148 148 TYR CA C 13 57.778 0.064 . . . . . . . 642 Y CA . 51329 1 530 . 1 . 1 148 148 TYR CB C 13 38.768 0.034 . . . . . . . 642 Y CB . 51329 1 531 . 1 . 1 148 148 TYR N N 15 119.345 0.005 . . . . . . . 642 Y N . 51329 1 532 . 1 . 1 149 149 PHE H H 1 7.979 0.003 . . . . . . . 643 F HN . 51329 1 533 . 1 . 1 149 149 PHE C C 13 178.593 0.000 . . . . . . . 643 F C . 51329 1 534 . 1 . 1 149 149 PHE CA C 13 57.489 0.085 . . . . . . . 643 F CA . 51329 1 535 . 1 . 1 149 149 PHE CB C 13 39.691 0.074 . . . . . . . 643 F CB . 51329 1 536 . 1 . 1 149 149 PHE N N 15 121.123 0.010 . . . . . . . 643 F N . 51329 1 537 . 1 . 1 150 150 GLN H H 1 7.737 0.003 . . . . . . . 644 Q HN . 51329 1 538 . 1 . 1 150 150 GLN CA C 13 57.520 0.000 . . . . . . . 644 Q CA . 51329 1 539 . 1 . 1 150 150 GLN CB C 13 30.541 0.000 . . . . . . . 644 Q CB . 51329 1 540 . 1 . 1 150 150 GLN N N 15 126.048 0.021 . . . . . . . 644 Q N . 51329 1 stop_ save_