data_25860 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments for S. aureus DHFR complexed with NADPH and Trimethoprim ; _BMRB_accession_number 25860 _BMRB_flat_file_name bmr25860.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" 144 "13C chemical shifts" 435 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25861 DHFR-NADPH 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DHFR $DHFR NADPH $entity_NDP TRIMETHOPRIM $entity_TOP 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_ save_TOP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_TOP (TRIMETHOPRIM)" _BMRB_code TOP _PDB_code TOP _Molecular_mass 290.318 _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 C1 C1 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? O16 O16 O . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? O19 O19 O . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? H1 H1 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? HN71 HN71 H . 0 . ? HN72 HN72 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H11 H11 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? H21 H21 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 C1 N2 ? ? SING C1 C8 ? ? SING C1 H1 ? ? SING N2 C3 ? ? SING C3 N4 ? ? DOUB C3 N5 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? SING N5 C6 ? ? SING C6 N7 ? ? DOUB C6 C8 ? ? SING N7 HN71 ? ? SING N7 HN72 ? ? SING C8 C9 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? DOUB C10 C11 ? ? SING C10 C21 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING C12 O13 ? ? DOUB C12 C15 ? ? SING O13 C14 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C15 O16 ? ? SING C15 C18 ? ? SING O16 C17 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 O19 ? ? DOUB C18 C21 ? ? SING O19 C20 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? SING C21 H21 ? ? 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 'E. coli' 562 Bacteria . Escherichia coli 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' $entity_TOP 0.5 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 DHFR _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 171.1 0.1 1 2 1 1 THR CA C 62.97 0.1 1 3 1 1 THR CB C 70.61 0.1 1 4 2 2 LEU H H 9.276 0.02 1 5 2 2 LEU C C 176.2 0.1 1 6 2 2 LEU CA C 53.79 0.1 1 7 2 2 LEU CB C 45.5 0.1 1 8 2 2 LEU N N 130.2 0.1 1 9 3 3 SER H H 9.078 0.02 1 10 3 3 SER C C 176 0.1 1 11 3 3 SER CA C 57.17 0.1 1 12 3 3 SER CB C 66.7 0.1 1 13 3 3 SER N N 120.8 0.1 1 14 4 4 ILE H H 8.741 0.02 1 15 4 4 ILE C C 174.3 0.1 1 16 4 4 ILE CA C 62.46 0.1 1 17 4 4 ILE CB C 42.09 0.1 1 18 4 4 ILE N N 125 0.1 1 19 5 5 LEU H H 8.428 0.02 1 20 5 5 LEU C C 175.1 0.1 1 21 5 5 LEU CA C 54.46 0.1 1 22 5 5 LEU CB C 45.73 0.1 1 23 5 5 LEU N N 130.7 0.1 1 24 6 6 VAL H H 8.699 0.02 1 25 6 6 VAL C C 172.1 0.1 1 26 6 6 VAL CA C 60.8 0.1 1 27 6 6 VAL CB C 33.43 0.1 1 28 6 6 VAL N N 123.3 0.1 1 29 7 7 ALA H H 9.911 0.02 1 30 7 7 ALA C C 176.5 0.1 1 31 7 7 ALA CA C 50.06 0.1 1 32 7 7 ALA CB C 20.36 0.1 1 33 7 7 ALA N N 131.1 0.1 1 34 8 8 HIS H H 8.675 0.02 1 35 8 8 HIS C C 174.2 0.1 1 36 8 8 HIS CA C 53.09 0.1 1 37 8 8 HIS CB C 33.89 0.1 1 38 8 8 HIS N N 115.8 0.1 1 39 9 9 ASP H H 8.444 0.02 1 40 9 9 ASP C C 182.2 0.1 1 41 9 9 ASP CA C 52.98 0.1 1 42 9 9 ASP CB C 41.53 0.1 1 43 9 9 ASP N N 122.4 0.1 1 44 10 10 LEU H H 8.145 0.02 1 45 10 10 LEU C C 179.1 0.1 1 46 10 10 LEU CA C 57.74 0.1 1 47 10 10 LEU CB C 42.07 0.1 1 48 10 10 LEU N N 115.3 0.1 1 49 11 11 GLN H H 9.46 0.02 1 50 11 11 GLN C C 174.8 0.1 1 51 11 11 GLN CA C 54.45 0.1 1 52 11 11 GLN CB C 30.17 0.1 1 53 11 11 GLN N N 118.8 0.1 1 54 12 12 ARG H H 8.111 0.02 1 55 12 12 ARG CA C 59.43 0.1 1 56 12 12 ARG CB C 26.86 0.1 1 57 12 12 ARG N N 108.8 0.1 1 58 13 13 VAL H H 9.385 0.02 1 59 13 13 VAL C C 178.3 0.1 1 60 13 13 VAL CA C 65.62 0.1 1 61 13 13 VAL CB C 31.89 0.1 1 62 13 13 VAL N N 123.3 0.1 1 63 14 14 ILE H H 8.426 0.02 1 64 14 14 ILE C C 175.8 0.1 1 65 14 14 ILE CA C 60.68 0.1 1 66 14 14 ILE CB C 40.33 0.1 1 67 14 14 ILE N N 113.7 0.1 1 68 15 15 GLY H H 7.047 0.02 1 69 15 15 GLY C C 172.4 0.1 1 70 15 15 GLY CA C 45.34 0.1 1 71 15 15 GLY N N 106.8 0.1 1 72 16 16 PHE H H 8.649 0.02 1 73 16 16 PHE C C 174.9 0.1 1 74 16 16 PHE CA C 58.19 0.1 1 75 16 16 PHE CB C 41.87 0.1 1 76 16 16 PHE N N 119 0.1 1 77 17 17 GLU H H 9.927 0.02 1 78 17 17 GLU C C 176.1 0.1 1 79 17 17 GLU CA C 57.41 0.1 1 80 17 17 GLU CB C 26.54 0.1 1 81 17 17 GLU N N 129.8 0.1 1 82 18 18 ASN H H 9.284 0.02 1 83 18 18 ASN C C 174.2 0.1 1 84 18 18 ASN CA C 54.84 0.1 1 85 18 18 ASN CB C 39.17 0.1 1 86 18 18 ASN N N 112 0.1 1 87 19 19 GLN H H 7.636 0.02 1 88 19 19 GLN C C 177.7 0.1 1 89 19 19 GLN CA C 53.84 0.1 1 90 19 19 GLN CB C 33.52 0.1 1 91 19 19 GLN N N 115.8 0.1 1 92 20 20 LEU H H 8.801 0.02 1 93 20 20 LEU CA C 52.78 0.1 1 94 20 20 LEU CB C 40.98 0.1 1 95 20 20 LEU N N 120.7 0.1 1 96 21 21 PRO C C 173.9 0.1 1 97 21 21 PRO CA C 62.15 0.1 1 98 21 21 PRO CB C 30.71 0.1 1 99 22 22 TRP H H 5.476 0.02 1 100 22 22 TRP CA C 54.49 0.1 1 101 22 22 TRP CB C 30.36 0.1 1 102 22 22 TRP N N 109.6 0.1 1 103 25 25 PRO C C 179.8 0.1 1 104 25 25 PRO CA C 66.05 0.1 1 105 25 25 PRO CB C 31.89 0.1 1 106 26 26 ASN H H 9.932 0.02 1 107 26 26 ASN C C 180.1 0.1 1 108 26 26 ASN CA C 55.77 0.1 1 109 26 26 ASN CB C 37.63 0.1 1 110 26 26 ASN N N 116.3 0.1 1 111 27 27 ASP H H 7.695 0.02 1 112 27 27 ASP C C 176.8 0.1 1 113 27 27 ASP CA C 57.92 0.1 1 114 27 27 ASP CB C 43.58 0.1 1 115 27 27 ASP N N 119.1 0.1 1 116 28 28 LEU H H 7.029 0.02 1 117 28 28 LEU C C 180.2 0.1 1 118 28 28 LEU CA C 57.68 0.1 1 119 28 28 LEU CB C 39.51 0.1 1 120 28 28 LEU N N 117.2 0.1 1 121 29 29 LYS H H 8.324 0.02 1 122 29 29 LYS C C 179 0.1 1 123 29 29 LYS CA C 59.87 0.1 1 124 29 29 LYS CB C 32.82 0.1 1 125 29 29 LYS N N 119.2 0.1 1 126 30 30 HIS H H 7.55 0.02 1 127 30 30 HIS C C 177.6 0.1 1 128 30 30 HIS CA C 59.42 0.1 1 129 30 30 HIS CB C 31.56 0.1 1 130 30 30 HIS N N 122.1 0.1 1 131 31 31 VAL H H 8.03 0.02 1 132 31 31 VAL C C 179.7 0.1 1 133 31 31 VAL CA C 65.66 0.1 1 134 31 31 VAL CB C 31.64 0.1 1 135 31 31 VAL N N 113.5 0.1 1 136 32 32 LYS H H 7.918 0.02 1 137 32 32 LYS C C 179 0.1 1 138 32 32 LYS CA C 59.6 0.1 1 139 32 32 LYS CB C 31.82 0.1 1 140 32 32 LYS N N 122.4 0.1 1 141 33 33 LYS H H 8.169 0.02 1 142 33 33 LYS C C 179.9 0.1 1 143 33 33 LYS CA C 59.66 0.1 1 144 33 33 LYS CB C 32.11 0.1 1 145 33 33 LYS N N 121.6 0.1 1 146 34 34 LEU H H 7.839 0.02 1 147 34 34 LEU C C 177.9 0.1 1 148 34 34 LEU CA C 57.09 0.1 1 149 34 34 LEU CB C 42.91 0.1 1 150 34 34 LEU N N 117.2 0.1 1 151 35 35 SER H H 6.816 0.02 1 152 35 35 SER C C 174.7 0.1 1 153 35 35 SER CA C 58.32 0.1 1 154 35 35 SER CB C 65.48 0.1 1 155 35 35 SER N N 102.7 0.1 1 156 36 36 THR H H 7.14 0.02 1 157 36 36 THR C C 174.6 0.1 1 158 36 36 THR CA C 66.7 0.1 1 159 36 36 THR CB C 68.95 0.1 1 160 36 36 THR N N 121.1 0.1 1 161 37 37 GLY H H 8.731 0.02 1 162 37 37 GLY C C 173.6 0.1 1 163 37 37 GLY CA C 45.33 0.1 1 164 37 37 GLY N N 113.8 0.1 1 165 38 38 HIS H H 7.603 0.02 1 166 38 38 HIS C C 174.8 0.1 1 167 38 38 HIS CA C 54.79 0.1 1 168 38 38 HIS CB C 31.45 0.1 1 169 38 38 HIS N N 120 0.1 1 170 39 39 THR H H 8.015 0.02 1 171 39 39 THR C C 173.2 0.1 1 172 39 39 THR CA C 62.56 0.1 1 173 39 39 THR CB C 71.74 0.1 1 174 39 39 THR N N 115.9 0.1 1 175 40 40 LEU H H 9.24 0.02 1 176 40 40 LEU C C 175.6 0.1 1 177 40 40 LEU CA C 52.83 0.1 1 178 40 40 LEU CB C 45.67 0.1 1 179 40 40 LEU N N 125.5 0.1 1 180 41 41 VAL H H 8.924 0.02 1 181 41 41 VAL C C 174.6 0.1 1 182 41 41 VAL CA C 60.6 0.1 1 183 41 41 VAL CB C 33.72 0.1 1 184 41 41 VAL N N 120.8 0.1 1 185 42 42 MET H H 9.131 0.02 1 186 42 42 MET C C 174.8 0.1 1 187 42 42 MET CA C 52.54 0.1 1 188 42 42 MET CB C 39.92 0.1 1 189 42 42 MET N N 124.8 0.1 1 190 43 43 GLY H H 9.423 0.02 1 191 43 43 GLY C C 174.8 0.1 1 192 43 43 GLY CA C 44.64 0.1 1 193 43 43 GLY N N 106.7 0.1 1 194 44 44 ARG H H 7.398 0.02 1 195 44 44 ARG C C 178.7 0.1 1 196 44 44 ARG CA C 60.5 0.1 1 197 44 44 ARG CB C 30.42 0.1 1 198 44 44 ARG N N 118.2 0.1 1 199 45 45 LYS H H 7.469 0.02 1 200 45 45 LYS C C 180.3 0.1 1 201 45 45 LYS CA C 60.5 0.1 1 202 45 45 LYS CB C 29.48 0.1 1 203 45 45 LYS N N 114.3 0.1 1 204 46 46 THR H H 8.578 0.02 1 205 46 46 THR C C 176.3 0.1 1 206 46 46 THR CA C 69.59 0.1 1 207 46 46 THR CB C 68.22 0.1 1 208 46 46 THR N N 121.3 0.1 1 209 47 47 PHE H H 7.848 0.02 1 210 47 47 PHE C C 177.3 0.1 1 211 47 47 PHE CA C 62.96 0.1 1 212 47 47 PHE CB C 38.99 0.1 1 213 47 47 PHE N N 119.5 0.1 1 214 48 48 GLU H H 8.428 0.02 1 215 48 48 GLU C C 179.3 0.1 1 216 48 48 GLU CA C 59.36 0.1 1 217 48 48 GLU CB C 29.41 0.1 1 218 48 48 GLU N N 117.6 0.1 1 219 49 49 SER H H 7.794 0.02 1 220 49 49 SER C C 177 0.1 1 221 49 49 SER CA C 61.03 0.1 1 222 49 49 SER CB C 63.53 0.1 1 223 49 49 SER N N 112.6 0.1 1 224 50 50 ILE H H 7.589 0.02 1 225 50 50 ILE C C 179.7 0.1 1 226 50 50 ILE CA C 64.79 0.1 1 227 50 50 ILE CB C 38.53 0.1 1 228 50 50 ILE N N 118.1 0.1 1 229 51 51 GLY H H 8.591 0.02 1 230 51 51 GLY C C 173.5 0.1 1 231 51 51 GLY CA C 46.24 0.1 1 232 51 51 GLY N N 108.3 0.1 1 233 52 52 LYS H H 6.946 0.02 1 234 52 52 LYS CA C 53.53 0.1 1 235 52 52 LYS CB C 34.12 0.1 1 236 52 52 LYS N N 117.8 0.1 1 237 53 53 PRO C C 176.8 0.1 1 238 53 53 PRO CA C 61.96 0.1 1 239 53 53 PRO CB C 32.14 0.1 1 240 54 54 LEU H H 8.908 0.02 1 241 54 54 LEU CA C 53.88 0.1 1 242 54 54 LEU CB C 41.2 0.1 1 243 54 54 LEU N N 124.4 0.1 1 244 56 56 ASN C C 173.6 0.1 1 245 56 56 ASN CA C 54.69 0.1 1 246 56 56 ASN CB C 36.88 0.1 1 247 57 57 ARG H H 7.616 0.02 1 248 57 57 ARG C C 173.5 0.1 1 249 57 57 ARG CA C 55.05 0.1 1 250 57 57 ARG CB C 31.13 0.1 1 251 57 57 ARG N N 110.5 0.1 1 252 58 58 ARG H H 8.647 0.02 1 253 58 58 ARG C C 176.1 0.1 1 254 58 58 ARG CA C 56.42 0.1 1 255 58 58 ARG CB C 30.7 0.1 1 256 58 58 ARG N N 121.2 0.1 1 257 59 59 ASN H H 9.663 0.02 1 258 59 59 ASN C C 172.4 0.1 1 259 59 59 ASN CA C 53.36 0.1 1 260 59 59 ASN CB C 42.64 0.1 1 261 59 59 ASN N N 127.4 0.1 1 262 60 60 VAL H H 8.977 0.02 1 263 60 60 VAL C C 174.8 0.1 1 264 60 60 VAL CA C 60.24 0.1 1 265 60 60 VAL CB C 33.29 0.1 1 266 60 60 VAL N N 124.3 0.1 1 267 61 61 VAL H H 8.595 0.02 1 268 61 61 VAL CA C 59.96 0.1 1 269 61 61 VAL CB C 34.5 0.1 1 270 61 61 VAL N N 127.3 0.1 1 271 62 62 LEU H H 8.209 0.02 1 272 62 62 LEU C C 174.1 0.1 1 273 62 62 LEU CA C 52.72 0.1 1 274 62 62 LEU CB C 43.64 0.1 1 275 62 62 LEU N N 128.7 0.1 1 276 63 63 THR H H 8.169 0.02 1 277 63 63 THR CA C 60.3 0.1 1 278 63 63 THR CB C 68.99 0.1 1 279 63 63 THR N N 119.7 0.1 1 280 64 64 SER H H 9.85 0.02 1 281 64 64 SER C C 175.7 0.1 1 282 64 64 SER CA C 59.64 0.1 1 283 64 64 SER CB C 64.53 0.1 1 284 64 64 SER N N 124.3 0.1 1 285 65 65 ASP H H 9.021 0.02 1 286 65 65 ASP C C 177.7 0.1 1 287 65 65 ASP CA C 53.74 0.1 1 288 65 65 ASP CB C 40.74 0.1 1 289 65 65 ASP N N 125.5 0.1 1 290 66 66 THR H H 8.174 0.02 1 291 66 66 THR C C 176.1 0.1 1 292 66 66 THR CA C 63.36 0.1 1 293 66 66 THR CB C 68.42 0.1 1 294 66 66 THR N N 117.3 0.1 1 295 67 67 SER H H 8.896 0.02 1 296 67 67 SER C C 174.4 0.1 1 297 67 67 SER CA C 58.4 0.1 1 298 67 67 SER CB C 64.73 0.1 1 299 67 67 SER N N 118.3 0.1 1 300 68 68 PHE H H 7.289 0.02 1 301 68 68 PHE C C 175.8 0.1 1 302 68 68 PHE CA C 59.72 0.1 1 303 68 68 PHE CB C 39.76 0.1 1 304 68 68 PHE N N 126 0.1 1 305 69 69 ASN H H 8.15 0.02 1 306 69 69 ASN C C 173.2 0.1 1 307 69 69 ASN CA C 53.58 0.1 1 308 69 69 ASN CB C 40.17 0.1 1 309 69 69 ASN N N 126.6 0.1 1 310 70 70 VAL H H 8.273 0.02 1 311 70 70 VAL C C 175.3 0.1 1 312 70 70 VAL CA C 61.58 0.1 1 313 70 70 VAL CB C 35.4 0.1 1 314 70 70 VAL N N 125.1 0.1 1 315 71 71 GLU H H 8.555 0.02 1 316 71 71 GLU C C 177.8 0.1 1 317 71 71 GLU CA C 58.38 0.1 1 318 71 71 GLU CB C 29.63 0.1 1 319 71 71 GLU N N 127.8 0.1 1 320 72 72 GLY H H 8.843 0.02 1 321 72 72 GLY C C 174.4 0.1 1 322 72 72 GLY CA C 45.42 0.1 1 323 72 72 GLY N N 112 0.1 1 324 73 73 VAL H H 7.796 0.02 1 325 73 73 VAL C C 175.6 0.1 1 326 73 73 VAL CA C 60.72 0.1 1 327 73 73 VAL CB C 34.35 0.1 1 328 73 73 VAL N N 119 0.1 1 329 74 74 ASP H H 8.747 0.02 1 330 74 74 ASP C C 174.6 0.1 1 331 74 74 ASP CA C 53.33 0.1 1 332 74 74 ASP CB C 42.91 0.1 1 333 74 74 ASP N N 127.2 0.1 1 334 75 75 VAL H H 8.493 0.02 1 335 75 75 VAL C C 176.5 0.1 1 336 75 75 VAL CA C 60.76 0.1 1 337 75 75 VAL CB C 34.58 0.1 1 338 75 75 VAL N N 120.9 0.1 1 339 76 76 ILE H H 8.565 0.02 1 340 76 76 ILE C C 174.9 0.1 1 341 76 76 ILE CA C 59.42 0.1 1 342 76 76 ILE CB C 41.66 0.1 1 343 76 76 ILE N N 120 0.1 1 344 77 77 HIS H H 8.235 0.02 1 345 77 77 HIS C C 175.2 0.1 1 346 77 77 HIS CA C 54.24 0.1 1 347 77 77 HIS CB C 30.7 0.1 1 348 77 77 HIS N N 114 0.1 1 349 78 78 SER H H 7.467 0.02 1 350 78 78 SER CA C 56.33 0.1 1 351 78 78 SER CB C 66.07 0.1 1 352 78 78 SER N N 112.8 0.1 1 353 79 79 ILE H H 8.868 0.02 1 354 79 79 ILE C C 178 0.1 1 355 79 79 ILE CA C 62.48 0.1 1 356 79 79 ILE CB C 37.17 0.1 1 357 79 79 ILE N N 124.9 0.1 1 358 80 80 GLU H H 8.354 0.02 1 359 80 80 GLU C C 179.5 0.1 1 360 80 80 GLU CA C 59.14 0.1 1 361 80 80 GLU CB C 28.96 0.1 1 362 80 80 GLU N N 117 0.1 1 363 81 81 ASP H H 7.437 0.02 1 364 81 81 ASP C C 180 0.1 1 365 81 81 ASP CA C 57.28 0.1 1 366 81 81 ASP CB C 41.05 0.1 1 367 81 81 ASP N N 117.5 0.1 1 368 82 82 ILE H H 7.98 0.02 1 369 82 82 ILE C C 178.3 0.1 1 370 82 82 ILE CA C 65.29 0.1 1 371 82 82 ILE CB C 37.32 0.1 1 372 82 82 ILE N N 119.9 0.1 1 373 83 83 TYR H H 6.727 0.02 1 374 83 83 TYR C C 176.4 0.1 1 375 83 83 TYR CA C 59.11 0.1 1 376 83 83 TYR CB C 37.24 0.1 1 377 83 83 TYR N N 114.5 0.1 1 378 84 84 GLN H H 7.15 0.02 1 379 84 84 GLN C C 176.9 0.1 1 380 84 84 GLN CA C 54.62 0.1 1 381 84 84 GLN CB C 29.31 0.1 1 382 84 84 GLN N N 113.4 0.1 1 383 85 85 LEU H H 7.255 0.02 1 384 85 85 LEU CA C 52.94 0.1 1 385 85 85 LEU CB C 41.56 0.1 1 386 85 85 LEU N N 122.5 0.1 1 387 86 86 PRO C C 177.9 0.1 1 388 86 86 PRO CA C 62.35 0.1 1 389 86 86 PRO CB C 33.02 0.1 1 390 87 87 GLY H H 8.518 0.02 1 391 87 87 GLY C C 173.2 0.1 1 392 87 87 GLY CA C 45.19 0.1 1 393 87 87 GLY N N 106.4 0.1 1 394 88 88 HIS H H 9.508 0.02 1 395 88 88 HIS C C 175.4 0.1 1 396 88 88 HIS CA C 55.54 0.1 1 397 88 88 HIS CB C 31 0.1 1 398 88 88 HIS N N 125.2 0.1 1 399 89 89 VAL H H 8.79 0.02 1 400 89 89 VAL C C 173.8 0.1 1 401 89 89 VAL CA C 61.81 0.1 1 402 89 89 VAL CB C 33.53 0.1 1 403 89 89 VAL N N 129.7 0.1 1 404 90 90 PHE H H 9.318 0.02 1 405 90 90 PHE C C 176.1 0.1 1 406 90 90 PHE CA C 56.21 0.1 1 407 90 90 PHE CB C 40.56 0.1 1 408 90 90 PHE N N 124.4 0.1 1 409 91 91 ILE H H 10.01 0.02 1 410 91 91 ILE C C 175.7 0.1 1 411 91 91 ILE CA C 59.33 0.1 1 412 91 91 ILE CB C 35.32 0.1 1 413 91 91 ILE N N 124.3 0.1 1 414 92 92 PHE H H 9.756 0.02 1 415 92 92 PHE CA C 57.07 0.1 1 416 92 92 PHE CB C 44.28 0.1 1 417 92 92 PHE N N 130.7 0.1 1 418 93 93 GLY H H 6.455 0.02 1 419 93 93 GLY C C 174.2 0.1 1 420 93 93 GLY CA C 41.72 0.1 1 421 93 93 GLY N N 99.94 0.1 1 422 94 94 GLY H H 8.048 0.02 1 423 94 94 GLY C C 174.3 0.1 1 424 94 94 GLY CA C 46.47 0.1 1 425 94 94 GLY N N 112.9 0.1 1 426 95 95 GLN H H 7.324 0.02 1 427 95 95 GLN C C 177.8 0.1 1 428 95 95 GLN CA C 61.55 0.1 1 429 95 95 GLN CB C 28.53 0.1 1 430 95 95 GLN N N 123.7 0.1 1 431 96 96 THR H H 9.47 0.02 1 432 96 96 THR C C 177.6 0.1 1 433 96 96 THR CA C 66.9 0.1 1 434 96 96 THR CB C 68.88 0.1 1 435 96 96 THR N N 113.1 0.1 1 436 97 97 LEU H H 6.759 0.02 1 437 97 97 LEU C C 179.9 0.1 1 438 97 97 LEU CA C 57.21 0.1 1 439 97 97 LEU CB C 41.96 0.1 1 440 97 97 LEU N N 123.1 0.1 1 441 98 98 PHE H H 8.745 0.02 1 442 98 98 PHE CA C 59.28 0.1 1 443 98 98 PHE CB C 38.95 0.1 1 444 98 98 PHE N N 118.8 0.1 1 445 99 99 GLU C C 179.1 0.1 1 446 99 99 GLU CA C 59.91 0.1 1 447 99 99 GLU CB C 29.72 0.1 1 448 100 100 GLU H H 7.163 0.02 1 449 100 100 GLU C C 178 0.1 1 450 100 100 GLU CA C 57.82 0.1 1 451 100 100 GLU CB C 30.74 0.1 1 452 100 100 GLU N N 115.5 0.1 1 453 101 101 MET H H 7.866 0.02 1 454 101 101 MET C C 180.2 0.1 1 455 101 101 MET CA C 54.11 0.1 1 456 101 101 MET CB C 32.22 0.1 1 457 101 101 MET N N 110.7 0.1 1 458 102 102 ILE H H 8.301 0.02 1 459 102 102 ILE C C 174.8 0.1 1 460 102 102 ILE CA C 65.45 0.1 1 461 102 102 ILE CB C 37.86 0.1 1 462 102 102 ILE N N 123.6 0.1 1 463 103 103 ASP H H 8.274 0.02 1 464 103 103 ASP C C 176.6 0.1 1 465 103 103 ASP CA C 54.88 0.1 1 466 103 103 ASP CB C 40.66 0.1 1 467 103 103 ASP N N 116.8 0.1 1 468 104 104 LYS H H 8.201 0.02 1 469 104 104 LYS C C 178.3 0.1 1 470 104 104 LYS CA C 55.97 0.1 1 471 104 104 LYS CB C 35.41 0.1 1 472 104 104 LYS N N 116.6 0.1 1 473 105 105 VAL H H 7.248 0.02 1 474 105 105 VAL C C 176 0.1 1 475 105 105 VAL CA C 62.34 0.1 1 476 105 105 VAL CB C 32.08 0.1 1 477 105 105 VAL N N 108.9 0.1 1 478 106 106 ASP H H 9.507 0.02 1 479 106 106 ASP C C 176.9 0.1 1 480 106 106 ASP CA C 57.63 0.1 1 481 106 106 ASP CB C 42.59 0.1 1 482 106 106 ASP N N 120.2 0.1 1 483 107 107 ASP H H 8.288 0.02 1 484 107 107 ASP C C 174.2 0.1 1 485 107 107 ASP CA C 53.28 0.1 1 486 107 107 ASP CB C 42.41 0.1 1 487 107 107 ASP N N 115.8 0.1 1 488 108 108 MET H H 9.241 0.02 1 489 108 108 MET C C 174.1 0.1 1 490 108 108 MET CA C 55.31 0.1 1 491 108 108 MET CB C 39.62 0.1 1 492 108 108 MET N N 113.2 0.1 1 493 109 109 TYR H H 9.545 0.02 1 494 109 109 TYR C C 176.2 0.1 1 495 109 109 TYR CA C 57.68 0.1 1 496 109 109 TYR CB C 38.48 0.1 1 497 109 109 TYR N N 125 0.1 1 498 110 110 ILE H H 8.689 0.02 1 499 110 110 ILE C C 176.3 0.1 1 500 110 110 ILE CA C 59.86 0.1 1 501 110 110 ILE CB C 42.09 0.1 1 502 110 110 ILE N N 125.4 0.1 1 503 111 111 THR H H 9.425 0.02 1 504 111 111 THR C C 173.5 0.1 1 505 111 111 THR CA C 60.17 0.1 1 506 111 111 THR CB C 68.76 0.1 1 507 111 111 THR N N 127.2 0.1 1 508 112 112 VAL H H 9.108 0.02 1 509 112 112 VAL C C 176.2 0.1 1 510 112 112 VAL CA C 62.08 0.1 1 511 112 112 VAL CB C 32.07 0.1 1 512 112 112 VAL N N 127.4 0.1 1 513 113 113 ILE H H 8.694 0.02 1 514 113 113 ILE C C 176.4 0.1 1 515 113 113 ILE CA C 59.78 0.1 1 516 113 113 ILE CB C 37.42 0.1 1 517 113 113 ILE N N 130.9 0.1 1 518 114 114 GLU H H 8.377 0.02 1 519 114 114 GLU C C 175.5 0.1 1 520 114 114 GLU CA C 55.73 0.1 1 521 114 114 GLU CB C 27.29 0.1 1 522 114 114 GLU N N 128.4 0.1 1 523 115 115 GLY H H 8.429 0.02 1 524 115 115 GLY C C 170.8 0.1 1 525 115 115 GLY CA C 44.59 0.1 1 526 115 115 GLY N N 110.3 0.1 1 527 116 116 LYS H H 7.913 0.02 1 528 116 116 LYS C C 175.4 0.1 1 529 116 116 LYS CA C 55.85 0.1 1 530 116 116 LYS CB C 34.61 0.1 1 531 116 116 LYS N N 118.5 0.1 1 532 117 117 PHE H H 9.62 0.02 1 533 117 117 PHE C C 175.3 0.1 1 534 117 117 PHE CA C 56.72 0.1 1 535 117 117 PHE CB C 41.67 0.1 1 536 117 117 PHE N N 125 0.1 1 537 118 118 ARG H H 8.332 0.02 1 538 118 118 ARG C C 175.9 0.1 1 539 118 118 ARG CA C 56.63 0.1 1 540 118 118 ARG CB C 29.69 0.1 1 541 118 118 ARG N N 121.2 0.1 1 542 119 119 GLY H H 8.232 0.02 1 543 119 119 GLY C C 173.2 0.1 1 544 119 119 GLY CA C 45.9 0.1 1 545 119 119 GLY N N 108 0.1 1 546 120 120 ASP H H 9.413 0.02 1 547 120 120 ASP C C 176.2 0.1 1 548 120 120 ASP CA C 53.04 0.1 1 549 120 120 ASP CB C 42.88 0.1 1 550 120 120 ASP N N 116.3 0.1 1 551 121 121 THR H H 7.38 0.02 1 552 121 121 THR C C 174.8 0.1 1 553 121 121 THR CA C 60.84 0.1 1 554 121 121 THR CB C 73.57 0.1 1 555 121 121 THR N N 112.7 0.1 1 556 122 122 PHE H H 8.976 0.02 1 557 122 122 PHE C C 175 0.1 1 558 122 122 PHE CA C 57.58 0.1 1 559 122 122 PHE CB C 44.18 0.1 1 560 122 122 PHE N N 122.1 0.1 1 561 123 123 PHE H H 9.597 0.02 1 562 123 123 PHE CA C 56.11 0.1 1 563 123 123 PHE CB C 41.62 0.1 1 564 123 123 PHE N N 124.9 0.1 1 565 125 125 PRO C C 176.4 0.1 1 566 125 125 PRO CA C 62.95 0.1 1 567 125 125 PRO CB C 32.05 0.1 1 568 126 126 TYR H H 7.141 0.02 1 569 126 126 TYR C C 174.4 0.1 1 570 126 126 TYR CA C 55.54 0.1 1 571 126 126 TYR CB C 39.73 0.1 1 572 126 126 TYR N N 114.3 0.1 1 573 127 127 THR H H 9.109 0.02 1 574 127 127 THR C C 175.7 0.1 1 575 127 127 THR CA C 58.94 0.1 1 576 127 127 THR CB C 71.38 0.1 1 577 127 127 THR N N 113 0.1 1 578 128 128 PHE H H 8.826 0.02 1 579 128 128 PHE C C 176.7 0.1 1 580 128 128 PHE CA C 59.69 0.1 1 581 128 128 PHE CB C 37.89 0.1 1 582 128 128 PHE N N 121.7 0.1 1 583 129 129 GLU H H 8.284 0.02 1 584 129 129 GLU C C 177.9 0.1 1 585 129 129 GLU CA C 58.97 0.1 1 586 129 129 GLU CB C 29.67 0.1 1 587 129 129 GLU N N 117.1 0.1 1 588 130 130 ASP H H 7.368 0.02 1 589 130 130 ASP C C 175.7 0.1 1 590 130 130 ASP CA C 54.89 0.1 1 591 130 130 ASP CB C 42.67 0.1 1 592 130 130 ASP N N 114.9 0.1 1 593 131 131 TRP H H 7.509 0.02 1 594 131 131 TRP C C 174.5 0.1 1 595 131 131 TRP CA C 55.96 0.1 1 596 131 131 TRP CB C 33.63 0.1 1 597 131 131 TRP N N 119.3 0.1 1 598 132 132 GLU H H 9.515 0.02 1 599 132 132 GLU C C 176.7 0.1 1 600 132 132 GLU CA C 54.32 0.1 1 601 132 132 GLU CB C 32.58 0.1 1 602 132 132 GLU N N 121.1 0.1 1 603 133 133 VAL H H 8.992 0.02 1 604 133 133 VAL C C 176.1 0.1 1 605 133 133 VAL CA C 63.16 0.1 1 606 133 133 VAL CB C 30.95 0.1 1 607 133 133 VAL N N 125.5 0.1 1 608 134 134 ALA H H 9.285 0.02 1 609 134 134 ALA C C 179 0.1 1 610 134 134 ALA CA C 53.73 0.1 1 611 134 134 ALA CB C 19.78 0.1 1 612 134 134 ALA N N 134.6 0.1 1 613 135 135 SER H H 7.72 0.02 1 614 135 135 SER C C 173 0.1 1 615 135 135 SER CA C 58.13 0.1 1 616 135 135 SER CB C 64.92 0.1 1 617 135 135 SER N N 108.2 0.1 1 618 136 136 SER H H 8.315 0.02 1 619 136 136 SER C C 174.1 0.1 1 620 136 136 SER CA C 57.47 0.1 1 621 136 136 SER CB C 63.92 0.1 1 622 136 136 SER N N 117.2 0.1 1 623 137 137 VAL H H 8.903 0.02 1 624 137 137 VAL C C 175 0.1 1 625 137 137 VAL CA C 61.37 0.1 1 626 137 137 VAL CB C 36.23 0.1 1 627 137 137 VAL N N 127.4 0.1 1 628 138 138 GLU H H 8.785 0.02 1 629 138 138 GLU C C 177.5 0.1 1 630 138 138 GLU CA C 57.13 0.1 1 631 138 138 GLU CB C 30.54 0.1 1 632 138 138 GLU N N 127.9 0.1 1 633 139 139 GLY H H 8.595 0.02 1 634 139 139 GLY C C 173.8 0.1 1 635 139 139 GLY CA C 44.7 0.1 1 636 139 139 GLY N N 114.3 0.1 1 637 140 140 LYS H H 8.309 0.02 1 638 140 140 LYS C C 176 0.1 1 639 140 140 LYS CA C 56 0.1 1 640 140 140 LYS CB C 33.17 0.1 1 641 140 140 LYS N N 125.1 0.1 1 642 141 141 LEU H H 8.249 0.02 1 643 141 141 LEU CA C 53.98 0.1 1 644 141 141 LEU CB C 42.15 0.1 1 645 141 141 LEU N N 123.6 0.1 1 646 142 142 ASP C C 178.6 0.1 1 647 142 142 ASP CA C 59.12 0.1 1 648 142 142 ASP CB C 38.79 0.1 1 649 143 143 GLU H H 8.896 0.02 1 650 143 143 GLU C C 177.9 0.1 1 651 143 143 GLU CA C 59.68 0.1 1 652 143 143 GLU CB C 29.54 0.1 1 653 143 143 GLU N N 116 0.1 1 654 144 144 LYS H H 7.947 0.02 1 655 144 144 LYS C C 176.2 0.1 1 656 144 144 LYS CA C 55.87 0.1 1 657 144 144 LYS CB C 34.45 0.1 1 658 144 144 LYS N N 114.8 0.1 1 659 145 145 ASN H H 7.923 0.02 1 660 145 145 ASN C C 174.1 0.1 1 661 145 145 ASN CA C 52.73 0.1 1 662 145 145 ASN CB C 41.33 0.1 1 663 145 145 ASN N N 121.2 0.1 1 664 146 146 THR H H 8.608 0.02 1 665 146 146 THR C C 174.5 0.1 1 666 146 146 THR CA C 62.19 0.1 1 667 146 146 THR CB C 69.83 0.1 1 668 146 146 THR N N 108.4 0.1 1 669 147 147 ILE H H 6.723 0.02 1 670 147 147 ILE CA C 57.68 0.1 1 671 147 147 ILE CB C 42 0.1 1 672 147 147 ILE N N 122.3 0.1 1 673 148 148 PRO C C 174.1 0.1 1 674 148 148 PRO CA C 63.37 0.1 1 675 148 148 PRO CB C 31.26 0.1 1 676 149 149 HIS H H 8.161 0.02 1 677 149 149 HIS C C 173.2 0.1 1 678 149 149 HIS CA C 54.77 0.1 1 679 149 149 HIS CB C 30.58 0.1 1 680 149 149 HIS N N 117.5 0.1 1 681 150 150 THR H H 8.201 0.02 1 682 150 150 THR C C 172.7 0.1 1 683 150 150 THR CA C 61.72 0.1 1 684 150 150 THR CB C 72.48 0.1 1 685 150 150 THR N N 116.2 0.1 1 686 151 151 PHE H H 9.236 0.02 1 687 151 151 PHE C C 176.4 0.1 1 688 151 151 PHE CA C 57.23 0.1 1 689 151 151 PHE CB C 39.17 0.1 1 690 151 151 PHE N N 123.9 0.1 1 691 152 152 LEU H H 10.12 0.02 1 692 152 152 LEU C C 177.3 0.1 1 693 152 152 LEU CA C 54.03 0.1 1 694 152 152 LEU CB C 46.67 0.1 1 695 152 152 LEU N N 127.4 0.1 1 696 153 153 HIS H H 8.567 0.02 1 697 153 153 HIS CA C 53.71 0.1 1 698 153 153 HIS CB C 33.81 0.1 1 699 153 153 HIS N N 124.1 0.1 1 700 154 154 LEU H H 9.512 0.02 1 701 154 154 LEU C C 175.8 0.1 1 702 154 154 LEU CA C 53.27 0.1 1 703 154 154 LEU CB C 44.9 0.1 1 704 154 154 LEU N N 128.7 0.1 1 705 155 155 ILE H H 9.318 0.02 1 706 155 155 ILE C C 176.4 0.1 1 707 155 155 ILE CA C 59.95 0.1 1 708 155 155 ILE CB C 40.74 0.1 1 709 155 155 ILE N N 119 0.1 1 710 156 156 ARG H H 8.145 0.02 1 711 156 156 ARG C C 177.3 0.1 1 712 156 156 ARG CA C 57.96 0.1 1 713 156 156 ARG CB C 29.76 0.1 1 714 156 156 ARG N N 127.7 0.1 1 715 157 157 LYS H H 7.835 0.02 1 716 157 157 LYS C C 175.9 0.1 1 717 157 157 LYS CA C 57.35 0.1 1 718 157 157 LYS CB C 32.94 0.1 1 719 157 157 LYS N N 126.5 0.1 1 720 158 158 LYS H H 8.002 0.02 1 721 158 158 LYS CA C 57.72 0.1 1 722 158 158 LYS CB C 34.01 0.1 1 723 158 158 LYS N N 129.2 0.1 1 stop_ save_