data_25861 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments for S. aureus DHFR complexed with NADPH ; _BMRB_accession_number 25861 _BMRB_flat_file_name bmr25861.str _Entry_type original _Submission_date 2015-10-26 _Accession_date 2015-10-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahasrabudhe Parag V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 "13C chemical shifts" 382 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25860 DHFR-NADPH-Trimethoprim 26693 DHFR-apo 26694 S1-DHFR-NADPH-Trimethoprim 26695 S1-DHFR-NADPH stop_ _Original_release_date 2015-12-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Driving Drug Discovery with Biophysical Information Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR) ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahasrabudhe Parag V. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DHFR-N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Popypeptide $DHFR NADPH $entity_NDP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHFR _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function ; Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; TLSILVAHDLQRVIGFENQL PWHLPNDLKHVKKLSTGHTL VMGRKTFESIGKPLPNRRNV VLTSDTSFNVEGVDVIHSIE DIYQLPGHVFIFGGQTLFEE MIDKVDDMYITVIEGKFRGD TFFPPYTFEDWEVASSVEGK LDEKNTIPHTFLHLIRKK ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LEU 3 SER 4 ILE 5 LEU 6 VAL 7 ALA 8 HIS 9 ASP 10 LEU 11 GLN 12 ARG 13 VAL 14 ILE 15 GLY 16 PHE 17 GLU 18 ASN 19 GLN 20 LEU 21 PRO 22 TRP 23 HIS 24 LEU 25 PRO 26 ASN 27 ASP 28 LEU 29 LYS 30 HIS 31 VAL 32 LYS 33 LYS 34 LEU 35 SER 36 THR 37 GLY 38 HIS 39 THR 40 LEU 41 VAL 42 MET 43 GLY 44 ARG 45 LYS 46 THR 47 PHE 48 GLU 49 SER 50 ILE 51 GLY 52 LYS 53 PRO 54 LEU 55 PRO 56 ASN 57 ARG 58 ARG 59 ASN 60 VAL 61 VAL 62 LEU 63 THR 64 SER 65 ASP 66 THR 67 SER 68 PHE 69 ASN 70 VAL 71 GLU 72 GLY 73 VAL 74 ASP 75 VAL 76 ILE 77 HIS 78 SER 79 ILE 80 GLU 81 ASP 82 ILE 83 TYR 84 GLN 85 LEU 86 PRO 87 GLY 88 HIS 89 VAL 90 PHE 91 ILE 92 PHE 93 GLY 94 GLY 95 GLN 96 THR 97 LEU 98 PHE 99 GLU 100 GLU 101 MET 102 ILE 103 ASP 104 LYS 105 VAL 106 ASP 107 ASP 108 MET 109 TYR 110 ILE 111 THR 112 VAL 113 ILE 114 GLU 115 GLY 116 LYS 117 PHE 118 ARG 119 GLY 120 ASP 121 THR 122 PHE 123 PHE 124 PRO 125 PRO 126 TYR 127 THR 128 PHE 129 GLU 130 ASP 131 TRP 132 GLU 133 VAL 134 ALA 135 SER 136 SER 137 VAL 138 GLU 139 GLY 140 LYS 141 LEU 142 ASP 143 GLU 144 LYS 145 ASN 146 THR 147 ILE 148 PRO 149 HIS 150 THR 151 PHE 152 LEU 153 HIS 154 LEU 155 ILE 156 ARG 157 LYS 158 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P0A017 DYR_STAAU . . . . . stop_ save_ ############# # Ligands # ############# save_NDP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_NDP (NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE)" _BMRB_code NDP _PDB_code NDP _Molecular_mass 745.421 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? O3 O3 O . 0 . ? PN PN P . 0 . ? O1N O1N O . 0 . ? O2N O2N O . 0 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? C4D C4D C . 0 . ? O4D O4D O . 0 . ? C3D C3D C . 0 . ? O3D O3D O . 0 . ? C2D C2D C . 0 . ? O2D O2D O . 0 . ? C1D C1D C . 0 . ? N1N N1N N . 0 . ? C2N C2N C . 0 . ? C3N C3N C . 0 . ? C7N C7N C . 0 . ? O7N O7N O . 0 . ? N7N N7N N . 0 . ? C4N C4N C . 0 . ? C5N C5N C . 0 . ? C6N C6N C . 0 . ? P2B P2B P . 0 . ? O1X O1X O . 0 . ? O2X O2X O . 0 . ? O3X O3X O . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H21N H21N H . 0 . ? H51N H51N H . 0 . ? H52N H52N H . 0 . ? H4D H4D H . 0 . ? H3D H3D H . 0 . ? HO3N HO3N H . 0 . ? H2D H2D H . 0 . ? HO2N HO2N H . 0 . ? H1D H1D H . 0 . ? H2N H2N H . 0 . ? H71N H71N H . 0 . ? H72N H72N H . 0 . ? H41N H41N H . 0 . ? H42N H42N H . 0 . ? H5N H5N H . 0 . ? H6N H6N H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3 ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B P2B ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING O3 PN ? ? DOUB PN O1N ? ? SING PN O2N ? ? SING PN O5D ? ? SING O2N H21N ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H51N ? ? SING C5D H52N ? ? SING C4D O4D ? ? SING C4D C3D ? ? SING C4D H4D ? ? SING O4D C1D ? ? SING C3D O3D ? ? SING C3D C2D ? ? SING C3D H3D ? ? SING O3D HO3N ? ? SING C2D O2D ? ? SING C2D C1D ? ? SING C2D H2D ? ? SING O2D HO2N ? ? SING C1D N1N ? ? SING C1D H1D ? ? SING N1N C2N ? ? SING N1N C6N ? ? DOUB C2N C3N ? ? SING C2N H2N ? ? SING C3N C7N ? ? SING C3N C4N ? ? DOUB C7N O7N ? ? SING C7N N7N ? ? SING N7N H71N ? ? SING N7N H72N ? ? SING C4N C5N ? ? SING C4N H41N ? ? SING C4N H42N ? ? DOUB C5N C6N ? ? SING C5N H5N ? ? SING C6N H6N ? ? DOUB P2B O1X ? ? SING P2B O2X ? ? SING P2B O3X ? ? SING O2X HOP2 ? ? SING O3X HOP3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DHFR 'recombinant technology' . Escherichia coli . NA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 0.250 mM '[U-99% 13C; U-99% 15N]' $entity_NDP 1 mM 'natural abundance' HEPES 10 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 8.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Popypeptide _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 THR C C 170.6 0.1 1 2 1 1 THR CA C 63.31 0.1 1 3 1 1 THR CB C 70.5 0.1 1 4 2 2 LEU H H 9.343 0.02 1 5 2 2 LEU C C 176.1 0.1 1 6 2 2 LEU CA C 54.48 0.1 1 7 2 2 LEU CB C 45.77 0.1 1 8 2 2 LEU N N 130.2 0.1 1 9 3 3 SER H H 9.065 0.02 1 10 3 3 SER C C 175.7 0.1 1 11 3 3 SER CA C 57.55 0.1 1 12 3 3 SER CB C 66.89 0.1 1 13 3 3 SER N N 120.8 0.1 1 14 4 4 ILE H H 8.609 0.02 1 15 4 4 ILE C C 173 0.1 1 16 4 4 ILE CA C 63 0.1 1 17 4 4 ILE CB C 42.37 0.1 1 18 4 4 ILE N N 125.5 0.1 1 19 5 5 LEU H H 9.334 0.02 1 20 5 5 LEU C C 174.9 0.1 1 21 5 5 LEU CA C 53.92 0.1 1 22 5 5 LEU N N 127.6 0.1 1 23 6 6 VAL H H 9.181 0.02 1 24 6 6 VAL C C 171.8 0.1 1 25 6 6 VAL CA C 61.08 0.1 1 26 6 6 VAL N N 122.8 0.1 1 27 7 7 ALA H H 9.39 0.02 1 28 7 7 ALA C C 177 0.1 1 29 7 7 ALA CA C 50.84 0.1 1 30 7 7 ALA N N 129.9 0.1 1 31 8 8 HIS H H 8.642 0.02 1 32 8 8 HIS C C 174.2 0.1 1 33 8 8 HIS CA C 53.53 0.1 1 34 8 8 HIS N N 115.8 0.1 1 35 9 9 ASP H H 8.408 0.02 1 36 9 9 ASP C C 182.1 0.1 1 37 9 9 ASP CA C 53.53 0.1 1 38 9 9 ASP CB C 41.83 0.1 1 39 9 9 ASP N N 122.3 0.1 1 40 10 10 LEU H H 8.171 0.02 1 41 10 10 LEU C C 179.2 0.1 1 42 10 10 LEU CA C 58.24 0.1 1 43 10 10 LEU CB C 42.24 0.1 1 44 10 10 LEU N N 115.4 0.1 1 45 11 11 GLN H H 9.453 0.02 1 46 11 11 GLN C C 174.8 0.1 1 47 11 11 GLN CA C 54.87 0.1 1 48 11 11 GLN CB C 30.46 0.1 1 49 11 11 GLN N N 118.8 0.1 1 50 12 12 ARG H H 8.104 0.02 1 51 12 12 ARG C C 175.3 0.1 1 52 12 12 ARG CA C 59.89 0.1 1 53 12 12 ARG CB C 27.14 0.1 1 54 12 12 ARG N N 108.9 0.1 1 55 13 13 VAL H H 9.437 0.02 1 56 13 13 VAL C C 178.5 0.1 1 57 13 13 VAL CA C 66.22 0.1 1 58 13 13 VAL CB C 33.01 0.1 1 59 13 13 VAL N N 123.1 0.1 1 60 14 14 ILE H H 8.436 0.02 1 61 14 14 ILE C C 176 0.1 1 62 14 14 ILE CA C 61.16 0.1 1 63 14 14 ILE N N 113.5 0.1 1 64 15 15 GLY H H 7.116 0.02 1 65 15 15 GLY C C 172.1 0.1 1 66 15 15 GLY CA C 46.05 0.1 1 67 15 15 GLY N N 106.8 0.1 1 68 16 16 PHE H H 8.775 0.02 1 69 16 16 PHE C C 174.8 0.1 1 70 16 16 PHE CA C 58.58 0.1 1 71 16 16 PHE CB C 41.74 0.1 1 72 16 16 PHE N N 119.6 0.1 1 73 17 17 GLU H H 9.879 0.02 1 74 17 17 GLU C C 176.2 0.1 1 75 17 17 GLU CA C 58.01 0.1 1 76 17 17 GLU N N 129.3 0.1 1 77 18 18 ASN H H 9.309 0.02 1 78 18 18 ASN C C 174.1 0.1 1 79 18 18 ASN CA C 55.16 0.1 1 80 18 18 ASN N N 112.6 0.1 1 81 19 19 GLN H H 7.528 0.02 1 82 19 19 GLN C C 177.8 0.1 1 83 19 19 GLN CA C 54.27 0.1 1 84 19 19 GLN N N 114.6 0.1 1 85 20 20 LEU H H 8.755 0.02 1 86 20 20 LEU CA C 54.01 0.1 1 87 20 20 LEU CB C 41.1 0.1 1 88 20 20 LEU N N 120.7 0.1 1 89 21 21 PRO C C 174.1 0.1 1 90 21 21 PRO CA C 62.88 0.1 1 91 21 21 PRO CB C 31.52 0.1 1 92 22 22 TRP H H 5.62 0.02 1 93 22 22 TRP CA C 55.23 0.1 1 94 22 22 TRP N N 110.6 0.1 1 95 25 25 PRO C C 179.4 0.1 1 96 25 25 PRO CA C 66.27 0.1 1 97 25 25 PRO CB C 32.36 0.1 1 98 26 26 ASN H H 9.82 0.02 1 99 26 26 ASN C C 179.7 0.1 1 100 26 26 ASN CA C 56.04 0.1 1 101 26 26 ASN CB C 38.1 0.1 1 102 26 26 ASN N N 116.2 0.1 1 103 27 27 ASP H H 7.935 0.02 1 104 27 27 ASP CA C 58.13 0.1 1 105 27 27 ASP N N 120.8 0.1 1 106 34 34 LEU CA C 57.49 0.1 1 107 35 35 SER H H 7.05 0.02 1 108 35 35 SER C C 174.8 0.1 1 109 35 35 SER CA C 59.04 0.1 1 110 35 35 SER CB C 65.53 0.1 1 111 35 35 SER N N 103.5 0.1 1 112 36 36 THR H H 7.233 0.02 1 113 36 36 THR C C 174.8 0.1 1 114 36 36 THR CA C 67.25 0.1 1 115 36 36 THR CB C 69.26 0.1 1 116 36 36 THR N N 120.9 0.1 1 117 37 37 GLY H H 8.815 0.02 1 118 37 37 GLY C C 173.6 0.1 1 119 37 37 GLY CA C 45.62 0.1 1 120 37 37 GLY N N 113.9 0.1 1 121 38 38 HIS H H 7.748 0.02 1 122 38 38 HIS C C 178 0.1 1 123 38 38 HIS CA C 55.26 0.1 1 124 38 38 HIS CB C 32.01 0.1 1 125 38 38 HIS N N 120.2 0.1 1 126 39 39 THR H H 7.988 0.02 1 127 39 39 THR CA C 66.07 0.1 1 128 39 39 THR N N 116.3 0.1 1 129 41 41 VAL C C 174.9 0.1 1 130 41 41 VAL CA C 60.97 0.1 1 131 42 42 MET H H 9.079 0.02 1 132 42 42 MET C C 175.3 0.1 1 133 42 42 MET CA C 53.41 0.1 1 134 42 42 MET CB C 39.59 0.1 1 135 42 42 MET N N 124.2 0.1 1 136 43 43 GLY H H 9.41 0.02 1 137 43 43 GLY C C 175 0.1 1 138 43 43 GLY CA C 45.04 0.1 1 139 43 43 GLY N N 106.6 0.1 1 140 44 44 ARG H H 7.424 0.02 1 141 44 44 ARG C C 179 0.1 1 142 44 44 ARG CA C 61.12 0.1 1 143 44 44 ARG CB C 31.26 0.1 1 144 44 44 ARG N N 118.4 0.1 1 145 45 45 LYS H H 7.433 0.02 1 146 45 45 LYS C C 180.5 0.1 1 147 45 45 LYS CA C 60.88 0.1 1 148 45 45 LYS N N 114.5 0.1 1 149 46 46 THR H H 8.684 0.02 1 150 46 46 THR C C 177.9 0.1 1 151 46 46 THR CA C 69.48 0.1 1 152 46 46 THR N N 121.3 0.1 1 153 47 47 PHE H H 8.2 0.02 1 154 47 47 PHE C C 177.7 0.1 1 155 47 47 PHE CA C 63.35 0.1 1 156 47 47 PHE CB C 39.19 0.1 1 157 47 47 PHE N N 121.5 0.1 1 158 48 48 GLU H H 8.453 0.02 1 159 48 48 GLU C C 179.2 0.1 1 160 48 48 GLU CA C 59.9 0.1 1 161 48 48 GLU CB C 29.68 0.1 1 162 48 48 GLU N N 118.2 0.1 1 163 49 49 SER H H 7.888 0.02 1 164 49 49 SER C C 176.2 0.1 1 165 49 49 SER CA C 61.45 0.1 1 166 49 49 SER CB C 63.94 0.1 1 167 49 49 SER N N 114.2 0.1 1 168 50 50 ILE H H 7.518 0.02 1 169 50 50 ILE C C 179.3 0.1 1 170 50 50 ILE CA C 64.14 0.1 1 171 50 50 ILE CB C 39.65 0.1 1 172 50 50 ILE N N 119.7 0.1 1 173 51 51 GLY H H 8.224 0.02 1 174 51 51 GLY C C 173.4 0.1 1 175 51 51 GLY CA C 46.94 0.1 1 176 51 51 GLY N N 109.5 0.1 1 177 52 52 LYS H H 7.155 0.02 1 178 52 52 LYS CA C 53.9 0.1 1 179 52 52 LYS CB C 34.7 0.1 1 180 52 52 LYS N N 119.2 0.1 1 181 56 56 ASN C C 173.7 0.1 1 182 56 56 ASN CA C 55.29 0.1 1 183 57 57 ARG H H 7.595 0.02 1 184 57 57 ARG C C 173.9 0.1 1 185 57 57 ARG CA C 55.46 0.1 1 186 57 57 ARG N N 111.8 0.1 1 187 58 58 ARG H H 8.639 0.02 1 188 58 58 ARG C C 176 0.1 1 189 58 58 ARG CA C 56.84 0.1 1 190 58 58 ARG CB C 31.02 0.1 1 191 58 58 ARG N N 121.5 0.1 1 192 59 59 ASN H H 9.611 0.02 1 193 59 59 ASN C C 173 0.1 1 194 59 59 ASN CA C 53.82 0.1 1 195 59 59 ASN CB C 42.92 0.1 1 196 59 59 ASN N N 127.7 0.1 1 197 60 60 VAL H H 9.159 0.02 1 198 60 60 VAL C C 174.5 0.1 1 199 60 60 VAL CA C 60.78 0.1 1 200 60 60 VAL CB C 34.04 0.1 1 201 60 60 VAL N N 124.3 0.1 1 202 61 61 VAL H H 8.592 0.02 1 203 61 61 VAL C C 173.8 0.1 1 204 61 61 VAL CA C 60.33 0.1 1 205 61 61 VAL CB C 34.95 0.1 1 206 61 61 VAL N N 126.7 0.1 1 207 62 62 LEU H H 8.203 0.02 1 208 62 62 LEU C C 174.2 0.1 1 209 62 62 LEU CA C 53.17 0.1 1 210 62 62 LEU CB C 44.15 0.1 1 211 62 62 LEU N N 128.6 0.1 1 212 63 63 THR H H 8.201 0.02 1 213 63 63 THR C C 172.8 0.1 1 214 63 63 THR CA C 60.88 0.1 1 215 63 63 THR CB C 69.81 0.1 1 216 63 63 THR N N 119.8 0.1 1 217 64 64 SER H H 9.892 0.02 1 218 64 64 SER C C 175.9 0.1 1 219 64 64 SER CA C 60.2 0.1 1 220 64 64 SER CB C 64.82 0.1 1 221 64 64 SER N N 124.2 0.1 1 222 65 65 ASP H H 9.026 0.02 1 223 65 65 ASP C C 177.8 0.1 1 224 65 65 ASP CA C 54.34 0.1 1 225 65 65 ASP CB C 41.8 0.1 1 226 65 65 ASP N N 125.5 0.1 1 227 66 66 THR H H 8.211 0.02 1 228 66 66 THR C C 176.1 0.1 1 229 66 66 THR CA C 63.92 0.1 1 230 66 66 THR CB C 68.82 0.1 1 231 66 66 THR N N 117.3 0.1 1 232 67 67 SER H H 8.9 0.02 1 233 67 67 SER C C 174.5 0.1 1 234 67 67 SER CA C 58.9 0.1 1 235 67 67 SER CB C 65.06 0.1 1 236 67 67 SER N N 118.3 0.1 1 237 68 68 PHE H H 7.286 0.02 1 238 68 68 PHE C C 175.9 0.1 1 239 68 68 PHE CA C 60.2 0.1 1 240 68 68 PHE CB C 40.22 0.1 1 241 68 68 PHE N N 125.8 0.1 1 242 69 69 ASN H H 8.167 0.02 1 243 69 69 ASN C C 173.2 0.1 1 244 69 69 ASN CA C 54.08 0.1 1 245 69 69 ASN CB C 40.68 0.1 1 246 69 69 ASN N N 126.5 0.1 1 247 70 70 VAL H H 8.222 0.02 1 248 70 70 VAL C C 175.4 0.1 1 249 70 70 VAL CA C 62.15 0.1 1 250 70 70 VAL CB C 35.6 0.1 1 251 70 70 VAL N N 125 0.1 1 252 71 71 GLU H H 8.552 0.02 1 253 71 71 GLU C C 177.8 0.1 1 254 71 71 GLU CA C 58.91 0.1 1 255 71 71 GLU CB C 29.99 0.1 1 256 71 71 GLU N N 127.7 0.1 1 257 72 72 GLY H H 8.849 0.02 1 258 72 72 GLY C C 174.4 0.1 1 259 72 72 GLY CA C 45.93 0.1 1 260 72 72 GLY N N 112 0.1 1 261 73 73 VAL H H 7.792 0.02 1 262 73 73 VAL C C 175.5 0.1 1 263 73 73 VAL CA C 61.19 0.1 1 264 73 73 VAL CB C 34.76 0.1 1 265 73 73 VAL N N 118.8 0.1 1 266 74 74 ASP H H 8.751 0.02 1 267 74 74 ASP C C 174.7 0.1 1 268 74 74 ASP CA C 53.86 0.1 1 269 74 74 ASP CB C 43.22 0.1 1 270 74 74 ASP N N 126.8 0.1 1 271 75 75 VAL H H 8.492 0.02 1 272 75 75 VAL C C 176.6 0.1 1 273 75 75 VAL CA C 61.18 0.1 1 274 75 75 VAL CB C 34.99 0.1 1 275 75 75 VAL N N 120.7 0.1 1 276 76 76 ILE H H 8.601 0.02 1 277 76 76 ILE C C 174.9 0.1 1 278 76 76 ILE CA C 59.91 0.1 1 279 76 76 ILE CB C 41.78 0.1 1 280 76 76 ILE N N 120.2 0.1 1 281 77 77 HIS H H 8.209 0.02 1 282 77 77 HIS C C 175.1 0.1 1 283 77 77 HIS CA C 54.86 0.1 1 284 77 77 HIS CB C 31.16 0.1 1 285 77 77 HIS N N 114.1 0.1 1 286 78 78 SER H H 7.491 0.02 1 287 78 78 SER C C 174.8 0.1 1 288 78 78 SER CA C 56.87 0.1 1 289 78 78 SER CB C 66.51 0.1 1 290 78 78 SER N N 112.9 0.1 1 291 79 79 ILE H H 8.853 0.02 1 292 79 79 ILE CA C 63.06 0.1 1 293 79 79 ILE CB C 37.65 0.1 1 294 79 79 ILE N N 124.7 0.1 1 295 80 80 GLU H H 8.337 0.02 1 296 80 80 GLU C C 179.6 0.1 1 297 80 80 GLU CA C 59.65 0.1 1 298 80 80 GLU CB C 29.25 0.1 1 299 80 80 GLU N N 117.2 0.1 1 300 81 81 ASP H H 7.459 0.02 1 301 81 81 ASP C C 180 0.1 1 302 81 81 ASP CA C 57.65 0.1 1 303 81 81 ASP CB C 41.35 0.1 1 304 81 81 ASP N N 117.4 0.1 1 305 82 82 ILE H H 7.982 0.02 1 306 82 82 ILE C C 178.3 0.1 1 307 82 82 ILE CA C 65.76 0.1 1 308 82 82 ILE CB C 37.66 0.1 1 309 82 82 ILE N N 120.1 0.1 1 310 83 83 TYR H H 6.751 0.02 1 311 83 83 TYR C C 176.5 0.1 1 312 83 83 TYR CA C 59.65 0.1 1 313 83 83 TYR CB C 37.55 0.1 1 314 83 83 TYR N N 114.6 0.1 1 315 84 84 GLN H H 7.154 0.02 1 316 84 84 GLN C C 176.9 0.1 1 317 84 84 GLN CA C 55.2 0.1 1 318 84 84 GLN CB C 29.84 0.1 1 319 84 84 GLN N N 113.6 0.1 1 320 85 85 LEU H H 7.265 0.02 1 321 85 85 LEU CA C 53.39 0.1 1 322 85 85 LEU CB C 41.88 0.1 1 323 85 85 LEU N N 122.6 0.1 1 324 86 86 PRO C C 178 0.1 1 325 86 86 PRO CA C 62.82 0.1 1 326 86 86 PRO CB C 33.57 0.1 1 327 87 87 GLY H H 8.518 0.02 1 328 87 87 GLY C C 175.5 0.1 1 329 87 87 GLY CA C 45.78 0.1 1 330 87 87 GLY N N 106.5 0.1 1 331 88 88 HIS H H 9.521 0.02 1 332 88 88 HIS C C 175.3 0.1 1 333 88 88 HIS CA C 55.87 0.1 1 334 88 88 HIS CB C 31.07 0.1 1 335 88 88 HIS N N 124.9 0.1 1 336 89 89 VAL H H 8.778 0.02 1 337 89 89 VAL C C 173.7 0.1 1 338 89 89 VAL CA C 62.62 0.1 1 339 89 89 VAL CB C 34.1 0.1 1 340 89 89 VAL N N 129.9 0.1 1 341 90 90 PHE H H 9.271 0.02 1 342 90 90 PHE C C 175.7 0.1 1 343 90 90 PHE CA C 56.78 0.1 1 344 90 90 PHE CB C 41.12 0.1 1 345 90 90 PHE N N 124.9 0.1 1 346 91 91 ILE H H 9.933 0.02 1 347 91 91 ILE C C 174.6 0.1 1 348 91 91 ILE CA C 59.48 0.1 1 349 91 91 ILE N N 124 0.1 1 350 92 92 PHE H H 9.566 0.02 1 351 92 92 PHE CA C 56.93 0.1 1 352 92 92 PHE N N 131.3 0.1 1 353 93 93 GLY C C 174.3 0.1 1 354 93 93 GLY CA C 42.65 0.1 1 355 94 94 GLY H H 7.73 0.02 1 356 94 94 GLY C C 174.7 0.1 1 357 94 94 GLY CA C 46.86 0.1 1 358 94 94 GLY N N 111.4 0.1 1 359 95 95 GLN H H 7.372 0.02 1 360 95 95 GLN C C 177.8 0.1 1 361 95 95 GLN CA C 61.98 0.1 1 362 95 95 GLN N N 123.2 0.1 1 363 96 96 THR H H 9.301 0.02 1 364 96 96 THR C C 177.7 0.1 1 365 96 96 THR CA C 67.29 0.1 1 366 96 96 THR N N 112.8 0.1 1 367 97 97 LEU H H 6.767 0.02 1 368 97 97 LEU C C 180 0.1 1 369 97 97 LEU CA C 57.92 0.1 1 370 97 97 LEU N N 123.3 0.1 1 371 98 98 PHE H H 8.795 0.02 1 372 98 98 PHE CA C 59.88 0.1 1 373 98 98 PHE N N 118.9 0.1 1 374 99 99 GLU C C 179.2 0.1 1 375 99 99 GLU CA C 60.51 0.1 1 376 100 100 GLU H H 7.197 0.02 1 377 100 100 GLU C C 178.1 0.1 1 378 100 100 GLU CA C 58.32 0.1 1 379 100 100 GLU CB C 31.09 0.1 1 380 100 100 GLU N N 115.8 0.1 1 381 101 101 MET H H 7.905 0.02 1 382 101 101 MET C C 180.2 0.1 1 383 101 101 MET CA C 54.64 0.1 1 384 101 101 MET CB C 33.01 0.1 1 385 101 101 MET N N 111.1 0.1 1 386 102 102 ILE H H 8.332 0.02 1 387 102 102 ILE C C 176.6 0.1 1 388 102 102 ILE CA C 66.02 0.1 1 389 102 102 ILE CB C 38.41 0.1 1 390 102 102 ILE N N 123.6 0.1 1 391 103 103 ASP H H 8.204 0.02 1 392 103 103 ASP C C 174.9 0.1 1 393 103 103 ASP CA C 55.43 0.1 1 394 103 103 ASP CB C 41.08 0.1 1 395 103 103 ASP N N 116.7 0.1 1 396 104 104 LYS H H 8.21 0.02 1 397 104 104 LYS C C 178.2 0.1 1 398 104 104 LYS CA C 56.53 0.1 1 399 104 104 LYS CB C 35.74 0.1 1 400 104 104 LYS N N 116.7 0.1 1 401 105 105 VAL H H 7.277 0.02 1 402 105 105 VAL C C 176 0.1 1 403 105 105 VAL CA C 62.84 0.1 1 404 105 105 VAL CB C 32.4 0.1 1 405 105 105 VAL N N 109.4 0.1 1 406 106 106 ASP H H 9.464 0.02 1 407 106 106 ASP C C 176.9 0.1 1 408 106 106 ASP CA C 58.09 0.1 1 409 106 106 ASP CB C 43.02 0.1 1 410 106 106 ASP N N 120.2 0.1 1 411 107 107 ASP H H 8.297 0.02 1 412 107 107 ASP C C 174.2 0.1 1 413 107 107 ASP CA C 53.73 0.1 1 414 107 107 ASP CB C 42.87 0.1 1 415 107 107 ASP N N 115.8 0.1 1 416 108 108 MET H H 9.213 0.02 1 417 108 108 MET C C 174 0.1 1 418 108 108 MET CA C 55.83 0.1 1 419 108 108 MET CB C 37.38 0.1 1 420 108 108 MET N N 113.2 0.1 1 421 109 109 TYR H H 9.518 0.02 1 422 109 109 TYR C C 175.5 0.1 1 423 109 109 TYR CA C 58.43 0.1 1 424 109 109 TYR CB C 39.23 0.1 1 425 109 109 TYR N N 125.4 0.1 1 426 110 110 ILE H H 8.411 0.02 1 427 110 110 ILE C C 176.1 0.1 1 428 110 110 ILE CA C 60.12 0.1 1 429 110 110 ILE CB C 42.78 0.1 1 430 110 110 ILE N N 124.4 0.1 1 431 111 111 THR H H 9.277 0.02 1 432 111 111 THR C C 173.8 0.1 1 433 111 111 THR CA C 61.01 0.1 1 434 111 111 THR CB C 68.92 0.1 1 435 111 111 THR N N 127.2 0.1 1 436 112 112 VAL H H 9.022 0.02 1 437 112 112 VAL C C 176.6 0.1 1 438 112 112 VAL CA C 62.42 0.1 1 439 112 112 VAL CB C 32.51 0.1 1 440 112 112 VAL N N 127.2 0.1 1 441 113 113 ILE H H 8.713 0.02 1 442 113 113 ILE C C 176.6 0.1 1 443 113 113 ILE CA C 60.02 0.1 1 444 113 113 ILE CB C 37.77 0.1 1 445 113 113 ILE N N 130.8 0.1 1 446 114 114 GLU H H 8.408 0.02 1 447 114 114 GLU C C 175.5 0.1 1 448 114 114 GLU CA C 56.22 0.1 1 449 114 114 GLU CB C 27.82 0.1 1 450 114 114 GLU N N 128.4 0.1 1 451 115 115 GLY H H 8.489 0.02 1 452 115 115 GLY C C 170.8 0.1 1 453 115 115 GLY CA C 45 0.1 1 454 115 115 GLY N N 110.7 0.1 1 455 116 116 LYS H H 7.893 0.02 1 456 116 116 LYS C C 175.5 0.1 1 457 116 116 LYS CA C 56.22 0.1 1 458 116 116 LYS CB C 34.81 0.1 1 459 116 116 LYS N N 118.5 0.1 1 460 117 117 PHE H H 9.617 0.02 1 461 117 117 PHE C C 175.5 0.1 1 462 117 117 PHE CA C 57.18 0.1 1 463 117 117 PHE CB C 42.02 0.1 1 464 117 117 PHE N N 125 0.1 1 465 118 118 ARG H H 8.323 0.02 1 466 118 118 ARG C C 176 0.1 1 467 118 118 ARG CA C 57.18 0.1 1 468 118 118 ARG CB C 30.11 0.1 1 469 118 118 ARG N N 121.1 0.1 1 470 119 119 GLY H H 8.238 0.02 1 471 119 119 GLY C C 173.1 0.1 1 472 119 119 GLY CA C 46.3 0.1 1 473 119 119 GLY N N 108 0.1 1 474 120 120 ASP H H 9.304 0.02 1 475 120 120 ASP C C 176.2 0.1 1 476 120 120 ASP CA C 53.63 0.1 1 477 120 120 ASP CB C 39.27 0.1 1 478 120 120 ASP N N 116.5 0.1 1 479 121 121 THR H H 7.361 0.02 1 480 121 121 THR C C 174.7 0.1 1 481 121 121 THR CA C 61.41 0.1 1 482 121 121 THR N N 113.3 0.1 1 483 122 122 PHE H H 8.946 0.02 1 484 122 122 PHE CA C 58.08 0.1 1 485 122 122 PHE N N 122.4 0.1 1 486 123 123 PHE H H 9.662 0.02 1 487 123 123 PHE CA C 56.58 0.1 1 488 123 123 PHE N N 125 0.1 1 489 125 125 PRO C C 176.4 0.1 1 490 125 125 PRO CA C 63.47 0.1 1 491 125 125 PRO CB C 32.36 0.1 1 492 126 126 TYR H H 7.142 0.02 1 493 126 126 TYR C C 174.5 0.1 1 494 126 126 TYR CA C 56.07 0.1 1 495 126 126 TYR CB C 40.06 0.1 1 496 126 126 TYR N N 114.6 0.1 1 497 127 127 THR H H 9.118 0.02 1 498 127 127 THR C C 175.7 0.1 1 499 127 127 THR CA C 59.49 0.1 1 500 127 127 THR CB C 71.65 0.1 1 501 127 127 THR N N 113.2 0.1 1 502 128 128 PHE H H 8.804 0.02 1 503 128 128 PHE C C 176.7 0.1 1 504 128 128 PHE CA C 60.11 0.1 1 505 128 128 PHE CB C 37.89 0.1 1 506 128 128 PHE N N 121.5 0.1 1 507 129 129 GLU H H 8.256 0.02 1 508 129 129 GLU C C 177.9 0.1 1 509 129 129 GLU CA C 59.41 0.1 1 510 129 129 GLU CB C 30.11 0.1 1 511 129 129 GLU N N 117.1 0.1 1 512 130 130 ASP H H 7.362 0.02 1 513 130 130 ASP C C 175.7 0.1 1 514 130 130 ASP CA C 55.4 0.1 1 515 130 130 ASP CB C 43.09 0.1 1 516 130 130 ASP N N 114.9 0.1 1 517 131 131 TRP H H 7.504 0.02 1 518 131 131 TRP C C 174.5 0.1 1 519 131 131 TRP CA C 56.44 0.1 1 520 131 131 TRP CB C 33.98 0.1 1 521 131 131 TRP N N 119.4 0.1 1 522 132 132 GLU H H 9.51 0.02 1 523 132 132 GLU C C 176.7 0.1 1 524 132 132 GLU CA C 54.81 0.1 1 525 132 132 GLU CB C 33 0.1 1 526 132 132 GLU N N 121.1 0.1 1 527 133 133 VAL H H 8.981 0.02 1 528 133 133 VAL C C 176.1 0.1 1 529 133 133 VAL CA C 63.57 0.1 1 530 133 133 VAL CB C 31.37 0.1 1 531 133 133 VAL N N 125.5 0.1 1 532 134 134 ALA H H 9.234 0.02 1 533 134 134 ALA C C 179.1 0.1 1 534 134 134 ALA CA C 54.2 0.1 1 535 134 134 ALA CB C 20.06 0.1 1 536 134 134 ALA N N 134.6 0.1 1 537 135 135 SER H H 7.707 0.02 1 538 135 135 SER C C 173 0.1 1 539 135 135 SER CA C 58.83 0.1 1 540 135 135 SER CB C 65.12 0.1 1 541 135 135 SER N N 108.4 0.1 1 542 136 136 SER H H 8.296 0.02 1 543 136 136 SER C C 174.1 0.1 1 544 136 136 SER CA C 57.52 0.1 1 545 136 136 SER CB C 64.33 0.1 1 546 136 136 SER N N 117.2 0.1 1 547 137 137 VAL H H 8.858 0.02 1 548 137 137 VAL C C 175 0.1 1 549 137 137 VAL CA C 61.78 0.1 1 550 137 137 VAL CB C 36.55 0.1 1 551 137 137 VAL N N 127.4 0.1 1 552 138 138 GLU H H 8.777 0.02 1 553 138 138 GLU C C 177.6 0.1 1 554 138 138 GLU CA C 57.63 0.1 1 555 138 138 GLU CB C 30.95 0.1 1 556 138 138 GLU N N 127.9 0.1 1 557 139 139 GLY H H 8.607 0.02 1 558 139 139 GLY C C 173.9 0.1 1 559 139 139 GLY CA C 45.2 0.1 1 560 139 139 GLY N N 114.3 0.1 1 561 140 140 LYS H H 8.302 0.02 1 562 140 140 LYS C C 176.1 0.1 1 563 140 140 LYS CA C 56.25 0.1 1 564 140 140 LYS CB C 33.7 0.1 1 565 140 140 LYS N N 124.9 0.1 1 566 141 141 LEU H H 8.288 0.02 1 567 141 141 LEU CA C 54.53 0.1 1 568 141 141 LEU CB C 42.39 0.1 1 569 141 141 LEU N N 123.6 0.1 1 570 142 142 ASP C C 178.6 0.1 1 571 142 142 ASP CA C 59.84 0.1 1 572 142 142 ASP CB C 39.14 0.1 1 573 143 143 GLU H H 8.85 0.02 1 574 143 143 GLU C C 177.9 0.1 1 575 143 143 GLU CA C 60.15 0.1 1 576 143 143 GLU CB C 29.91 0.1 1 577 143 143 GLU N N 115.9 0.1 1 578 144 144 LYS H H 7.944 0.02 1 579 144 144 LYS C C 176.2 0.1 1 580 144 144 LYS CA C 56.29 0.1 1 581 144 144 LYS CB C 34.83 0.1 1 582 144 144 LYS N N 114.9 0.1 1 583 145 145 ASN H H 7.955 0.02 1 584 145 145 ASN C C 174.2 0.1 1 585 145 145 ASN CA C 53.24 0.1 1 586 145 145 ASN CB C 41.47 0.1 1 587 145 145 ASN N N 121.2 0.1 1 588 146 146 THR H H 8.581 0.02 1 589 146 146 THR C C 174.7 0.1 1 590 146 146 THR CA C 62.74 0.1 1 591 146 146 THR CB C 70.28 0.1 1 592 146 146 THR N N 108.4 0.1 1 593 147 147 ILE H H 6.794 0.02 1 594 147 147 ILE CA C 58.07 0.1 1 595 147 147 ILE CB C 42.32 0.1 1 596 147 147 ILE N N 122.2 0.1 1 597 148 148 PRO C C 174 0.1 1 598 148 148 PRO CA C 63.9 0.1 1 599 148 148 PRO CB C 31.86 0.1 1 600 149 149 HIS H H 8.095 0.02 1 601 149 149 HIS C C 173.2 0.1 1 602 149 149 HIS CA C 55.29 0.1 1 603 149 149 HIS CB C 30.79 0.1 1 604 149 149 HIS N N 117.4 0.1 1 605 150 150 THR H H 8.222 0.02 1 606 150 150 THR C C 172.7 0.1 1 607 150 150 THR CA C 62.18 0.1 1 608 150 150 THR CB C 72.61 0.1 1 609 150 150 THR N N 116.6 0.1 1 610 151 151 PHE H H 9.216 0.02 1 611 151 151 PHE C C 176.5 0.1 1 612 151 151 PHE CA C 57.81 0.1 1 613 151 151 PHE CB C 39.47 0.1 1 614 151 151 PHE N N 124.2 0.1 1 615 152 152 LEU H H 10.15 0.02 1 616 152 152 LEU C C 177.6 0.1 1 617 152 152 LEU CA C 54.57 0.1 1 618 152 152 LEU CB C 46.88 0.1 1 619 152 152 LEU N N 127.6 0.1 1 620 153 153 HIS H H 8.536 0.02 1 621 153 153 HIS C C 174.3 0.1 1 622 153 153 HIS CA C 53.99 0.1 1 623 153 153 HIS CB C 33.76 0.1 1 624 153 153 HIS N N 123.6 0.1 1 625 154 154 LEU H H 9.462 0.02 1 626 154 154 LEU C C 175.8 0.1 1 627 154 154 LEU CA C 53.8 0.1 1 628 154 154 LEU CB C 45.15 0.1 1 629 154 154 LEU N N 128.5 0.1 1 630 155 155 ILE H H 9.312 0.02 1 631 155 155 ILE C C 176.3 0.1 1 632 155 155 ILE CA C 60.4 0.1 1 633 155 155 ILE CB C 41.4 0.1 1 634 155 155 ILE N N 119 0.1 1 635 156 156 ARG H H 8.117 0.02 1 636 156 156 ARG C C 177.3 0.1 1 637 156 156 ARG CA C 58.5 0.1 1 638 156 156 ARG CB C 30.31 0.1 1 639 156 156 ARG N N 127.5 0.1 1 640 157 157 LYS H H 7.825 0.02 1 641 157 157 LYS C C 175.9 0.1 1 642 157 157 LYS CA C 57.93 0.1 1 643 157 157 LYS CB C 33.42 0.1 1 644 157 157 LYS N N 126.4 0.1 1 645 158 158 LYS H H 8.005 0.02 1 646 158 158 LYS CA C 57.99 0.1 1 647 158 158 LYS CB C 34.3 0.1 1 648 158 158 LYS N N 129.2 0.1 1 stop_ save_