data_26694 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments for S. aureus S1 DHFR complexed with NADPH and Trimethoprim ; _BMRB_accession_number 26694 _BMRB_flat_file_name bmr26694.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" 142 "13C chemical shifts" 440 "15N chemical shifts" 142 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 25861 DHFR-NADPH 26693 DHFR-apo 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. . 2 Withka Jane . . 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 S1-DHFR-NT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S1-DHFR $S1-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_S1-DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S1-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 160 _Mol_residue_sequence ; TLSIIVAHDKQRVIGYQNQL PWHLPNDLKHIKQLTTGNTL VMARKTFESIGKPLPNRRNV VLTNQASFHHEGVDVINSLD EIKELSGHVFIFGGQTLYEA MIDQVDDMYITVIDGKFQGD TFFPPYTFEDWEVESSVEGQ LDEKNTIPHTFLHLVRRKGK ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LEU 3 SER 4 ILE 5 ILE 6 VAL 7 ALA 8 HIS 9 ASP 10 LYS 11 GLN 12 ARG 13 VAL 14 ILE 15 GLY 16 TYR 17 GLN 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 ILE 32 LYS 33 GLN 34 LEU 35 THR 36 THR 37 GLY 38 ASN 39 THR 40 LEU 41 VAL 42 MET 43 ALA 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 ASN 65 GLN 66 ALA 67 SER 68 PHE 69 HIS 70 HIS 71 GLU 72 GLY 73 VAL 74 ASP 75 VAL 76 ILE 77 ASN 78 SER 79 LEU 80 ASP 81 GLU 82 ILE 83 LYS 84 GLU 85 LEU 86 SER 87 GLY 88 HIS 89 VAL 90 PHE 91 ILE 92 PHE 93 GLY 94 GLY 95 GLN 96 THR 97 LEU 98 TYR 99 GLU 100 ALA 101 MET 102 ILE 103 ASP 104 GLN 105 VAL 106 ASP 107 ASP 108 MET 109 TYR 110 ILE 111 THR 112 VAL 113 ILE 114 ASP 115 GLY 116 LYS 117 PHE 118 GLN 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 GLU 135 SER 136 SER 137 VAL 138 GLU 139 GLY 140 GLN 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 VAL 156 ARG 157 ARG 158 LYS 159 GLY 160 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 P0C0P0 DYR_STAEP . . . . . 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 _Details $S1-DHFR 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 'S1 mutant - 32 mutations compared to wild type' 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 $S1-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 $S1-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 S1-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 169.5 0.1 1 2 1 1 THR CA C 62.92 0.1 1 3 1 1 THR CB C 70.54 0.1 1 4 2 2 LEU H H 9.443 0.02 1 5 2 2 LEU C C 175.4 0.1 1 6 2 2 LEU CA C 53.82 0.1 1 7 2 2 LEU CB C 44.98 0.1 1 8 2 2 LEU N N 130.7 0.1 1 9 3 3 SER H H 9.218 0.02 1 10 3 3 SER C C 175.9 0.1 1 11 3 3 SER CA C 57.03 0.1 1 12 3 3 SER CB C 65.85 0.1 1 13 3 3 SER N N 121.3 0.1 1 14 4 4 ILE H H 8.795 0.02 1 15 4 4 ILE C C 174.6 0.1 1 16 4 4 ILE CA C 62.51 0.1 1 17 4 4 ILE CB C 41.67 0.1 1 18 4 4 ILE N N 125 0.1 1 19 5 5 ILE H H 8.62 0.02 1 20 5 5 ILE C C 174.3 0.1 1 21 5 5 ILE CA C 59.82 0.1 1 22 5 5 ILE CB C 43.26 0.1 1 23 5 5 ILE N N 127.1 0.1 1 24 6 6 VAL H H 9.022 0.02 1 25 6 6 VAL C C 170.6 0.1 1 26 6 6 VAL CA C 61.32 0.1 1 27 6 6 VAL CB C 34.71 0.1 1 28 6 6 VAL N N 132 0.1 1 29 7 7 ALA H H 10.16 0.02 1 30 7 7 ALA C C 175.9 0.1 1 31 7 7 ALA CA C 50.26 0.1 1 32 7 7 ALA CB C 20.14 0.1 1 33 7 7 ALA N N 131.3 0.1 1 34 8 8 HIS H H 8.697 0.02 1 35 8 8 HIS C C 173.6 0.1 1 36 8 8 HIS CA C 53.27 0.1 1 37 8 8 HIS CB C 33.73 0.1 1 38 8 8 HIS N N 115.5 0.1 1 39 9 9 ASP H H 8.357 0.02 1 40 9 9 ASP C C 181.7 0.1 1 41 9 9 ASP CA C 52.97 0.1 1 42 9 9 ASP CB C 41.46 0.1 1 43 9 9 ASP N N 122.2 0.1 1 44 10 10 LYS H H 8.229 0.02 1 45 10 10 LYS C C 177.8 0.1 1 46 10 10 LYS CA C 58.78 0.1 1 47 10 10 LYS CB C 32.05 0.1 1 48 10 10 LYS N N 115.5 0.1 1 49 11 11 GLN H H 9.401 0.02 1 50 11 11 GLN C C 174.3 0.1 1 51 11 11 GLN CA C 54.53 0.1 1 52 11 11 GLN CB C 29.93 0.1 1 53 11 11 GLN N N 119.1 0.1 1 54 12 12 ARG H H 8.085 0.02 1 55 12 12 ARG C C 174.7 0.1 1 56 12 12 ARG CA C 59.44 0.1 1 57 12 12 ARG CB C 26.86 0.1 1 58 12 12 ARG N N 108.8 0.1 1 59 13 13 VAL H H 9.35 0.02 1 60 13 13 VAL C C 177.7 0.1 1 61 13 13 VAL CA C 65.41 0.1 1 62 13 13 VAL CB C 31.49 0.1 1 63 13 13 VAL N N 123.1 0.1 1 64 14 14 ILE H H 8.378 0.02 1 65 14 14 ILE C C 175.3 0.1 1 66 14 14 ILE CA C 60.55 0.1 1 67 14 14 ILE CB C 40.08 0.1 1 68 14 14 ILE N N 113.6 0.1 1 69 15 15 GLY H H 7.03 0.02 1 70 15 15 GLY C C 171.6 0.1 1 71 15 15 GLY CA C 45.15 0.1 1 72 15 15 GLY N N 106.6 0.1 1 73 16 16 TYR H H 8.591 0.02 1 74 16 16 TYR C C 174.6 0.1 1 75 16 16 TYR CA C 57.73 0.1 1 76 16 16 TYR CB C 40.81 0.1 1 77 16 16 TYR N N 119 0.1 1 78 17 17 GLN H H 10.04 0.02 1 79 17 17 GLN C C 175.2 0.1 1 80 17 17 GLN CA C 56.92 0.1 1 81 17 17 GLN CB C 25.17 0.1 1 82 17 17 GLN N N 128.6 0.1 1 83 18 18 ASN H H 9.433 0.02 1 84 18 18 ASN C C 173.6 0.1 1 85 18 18 ASN CA C 54.72 0.1 1 86 18 18 ASN CB C 38.75 0.1 1 87 18 18 ASN N N 112 0.1 1 88 19 19 GLN H H 7.606 0.02 1 89 19 19 GLN C C 175.6 0.1 1 90 19 19 GLN CA C 53.85 0.1 1 91 19 19 GLN CB C 33.23 0.1 1 92 19 19 GLN N N 116 0.1 1 93 20 20 LEU H H 8.778 0.02 1 94 20 20 LEU CA C 52.71 0.1 1 95 20 20 LEU CB C 41.44 0.1 1 96 20 20 LEU N N 120.7 0.1 1 97 21 21 PRO C C 173.3 0.1 1 98 21 21 PRO CA C 62.05 0.1 1 99 21 21 PRO CB C 30.6 0.1 1 100 22 22 TRP H H 5.474 0.02 1 101 22 22 TRP C C 173.8 0.1 1 102 22 22 TRP CA C 54.27 0.1 1 103 22 22 TRP CB C 30.15 0.1 1 104 22 22 TRP N N 109.4 0.1 1 105 23 23 HIS H H 8.71 0.02 1 106 23 23 HIS C C 176.8 0.1 1 107 23 23 HIS CA C 55.53 0.1 1 108 23 23 HIS CB C 29.92 0.1 1 109 23 23 HIS N N 119.7 0.1 1 110 24 24 LEU H H 7.243 0.02 1 111 24 24 LEU CA C 54.75 0.1 1 112 24 24 LEU CB C 42.01 0.1 1 113 24 24 LEU N N 119.9 0.1 1 114 25 25 PRO C C 179.5 0.1 1 115 25 25 PRO CA C 65.89 0.1 1 116 25 25 PRO CB C 31.68 0.1 1 117 26 26 ASN H H 9.932 0.02 1 118 26 26 ASN C C 176.8 0.1 1 119 26 26 ASN CA C 55.74 0.1 1 120 26 26 ASN CB C 37.5 0.1 1 121 26 26 ASN N N 116.8 0.1 1 122 27 27 ASP H H 7.725 0.02 1 123 27 27 ASP C C 176.3 0.1 1 124 27 27 ASP CA C 57.75 0.1 1 125 27 27 ASP CB C 43.39 0.1 1 126 27 27 ASP N N 119.2 0.1 1 127 28 28 LEU H H 6.987 0.02 1 128 28 28 LEU C C 179.8 0.1 1 129 28 28 LEU CA C 57.4 0.1 1 130 28 28 LEU CB C 39.45 0.1 1 131 28 28 LEU N N 116.8 0.1 1 132 29 29 LYS H H 8.167 0.02 1 133 29 29 LYS C C 178.1 0.1 1 134 29 29 LYS CA C 59.79 0.1 1 135 29 29 LYS CB C 32.56 0.1 1 136 29 29 LYS N N 120.7 0.1 1 137 30 30 HIS H H 7.653 0.02 1 138 30 30 HIS C C 177.7 0.1 1 139 30 30 HIS CA C 59.4 0.1 1 140 30 30 HIS CB C 31.78 0.1 1 141 30 30 HIS N N 121.6 0.1 1 142 31 31 ILE H H 8.061 0.02 1 143 31 31 ILE C C 179.6 0.1 1 144 31 31 ILE CA C 63.99 0.1 1 145 31 31 ILE CB C 37.19 0.1 1 146 31 31 ILE N N 112 0.1 1 147 32 32 LYS H H 7.901 0.02 1 148 32 32 LYS C C 178.5 0.1 1 149 32 32 LYS CA C 60.22 0.1 1 150 32 32 LYS CB C 31.8 0.1 1 151 32 32 LYS N N 125.8 0.1 1 152 33 33 GLN H H 7.88 0.02 1 153 33 33 GLN C C 178.6 0.1 1 154 33 33 GLN CA C 58.69 0.1 1 155 33 33 GLN CB C 27.82 0.1 1 156 33 33 GLN N N 119.4 0.1 1 157 34 34 LEU H H 7.451 0.02 1 158 34 34 LEU C C 178.3 0.1 1 159 34 34 LEU CA C 57 0.1 1 160 34 34 LEU CB C 43.24 0.1 1 161 34 34 LEU N N 116 0.1 1 162 35 35 THR H H 7.162 0.02 1 163 35 35 THR C C 174.8 0.1 1 164 35 35 THR CA C 62.42 0.1 1 165 35 35 THR CB C 70.62 0.1 1 166 35 35 THR N N 100.8 0.1 1 167 36 36 THR H H 7.078 0.02 1 168 36 36 THR C C 174.3 0.1 1 169 36 36 THR CA C 66.85 0.1 1 170 36 36 THR CB C 68.78 0.1 1 171 36 36 THR N N 120.8 0.1 1 172 37 37 GLY H H 8.819 0.02 1 173 37 37 GLY C C 172.8 0.1 1 174 37 37 GLY CA C 45.49 0.1 1 175 37 37 GLY N N 113.8 0.1 1 176 38 38 ASN H H 7.879 0.02 1 177 38 38 ASN C C 172.9 0.1 1 178 38 38 ASN CA C 52.28 0.1 1 179 38 38 ASN CB C 40.15 0.1 1 180 38 38 ASN N N 118.5 0.1 1 181 39 39 THR H H 8.036 0.02 1 182 39 39 THR C C 172.5 0.1 1 183 39 39 THR CA C 62.85 0.1 1 184 39 39 THR CB C 71.17 0.1 1 185 39 39 THR N N 115.1 0.1 1 186 40 40 LEU H H 9.324 0.02 1 187 40 40 LEU C C 174.9 0.1 1 188 40 40 LEU CA C 52.81 0.1 1 189 40 40 LEU CB C 44.79 0.1 1 190 40 40 LEU N N 125.6 0.1 1 191 41 41 VAL H H 9.024 0.02 1 192 41 41 VAL C C 173.6 0.1 1 193 41 41 VAL CA C 60.88 0.1 1 194 41 41 VAL CB C 32.83 0.1 1 195 41 41 VAL N N 121.1 0.1 1 196 42 42 MET H H 9.314 0.02 1 197 42 42 MET C C 173.1 0.1 1 198 42 42 MET CA C 52.12 0.1 1 199 42 42 MET CB C 38.76 0.1 1 200 42 42 MET N N 125.1 0.1 1 201 43 43 ALA H H 9.21 0.02 1 202 43 43 ALA C C 178.6 0.1 1 203 43 43 ALA CA C 51.5 0.1 1 204 43 43 ALA CB C 19.43 0.1 1 205 43 43 ALA N N 124.7 0.1 1 206 44 44 ARG H H 7.225 0.02 1 207 44 44 ARG C C 178.9 0.1 1 208 44 44 ARG CA C 62.41 0.1 1 209 44 44 ARG CB C 29.59 0.1 1 210 44 44 ARG N N 117.4 0.1 1 211 45 45 LYS H H 7.54 0.02 1 212 45 45 LYS C C 179.5 0.1 1 213 45 45 LYS CA C 61.39 0.1 1 214 45 45 LYS CB C 29.72 0.1 1 215 45 45 LYS N N 114.8 0.1 1 216 46 46 THR H H 8.101 0.02 1 217 46 46 THR C C 175.8 0.1 1 218 46 46 THR CA C 69.51 0.1 1 219 46 46 THR CB C 68.19 0.1 1 220 46 46 THR N N 120.9 0.1 1 221 47 47 PHE H H 7.866 0.02 1 222 47 47 PHE C C 176.7 0.1 1 223 47 47 PHE CA C 62.29 0.1 1 224 47 47 PHE CB C 38.8 0.1 1 225 47 47 PHE N N 119 0.1 1 226 48 48 GLU H H 8.18 0.02 1 227 48 48 GLU C C 178.5 0.1 1 228 48 48 GLU CA C 59.43 0.1 1 229 48 48 GLU CB C 29.37 0.1 1 230 48 48 GLU N N 116.6 0.1 1 231 49 49 SER H H 7.841 0.02 1 232 49 49 SER C C 176.3 0.1 1 233 49 49 SER CA C 61.07 0.1 1 234 49 49 SER CB C 63.24 0.1 1 235 49 49 SER N N 113.4 0.1 1 236 50 50 ILE H H 7.505 0.02 1 237 50 50 ILE C C 179.1 0.1 1 238 50 50 ILE CA C 64.91 0.1 1 239 50 50 ILE CB C 38.31 0.1 1 240 50 50 ILE N N 119.1 0.1 1 241 51 51 GLY H H 8.549 0.02 1 242 51 51 GLY C C 172.6 0.1 1 243 51 51 GLY CA C 45.94 0.1 1 244 51 51 GLY N N 107.7 0.1 1 245 52 52 LYS H H 6.815 0.02 1 246 52 52 LYS CA C 53.31 0.1 1 247 52 52 LYS CB C 33.55 0.1 1 248 52 52 LYS N N 116.4 0.1 1 249 53 53 PRO C C 176.2 0.1 1 250 53 53 PRO CA C 61.75 0.1 1 251 53 53 PRO CB C 31.77 0.1 1 252 54 54 LEU H H 8.911 0.02 1 253 54 54 LEU CA C 53.32 0.1 1 254 54 54 LEU CB C 40.6 0.1 1 255 54 54 LEU N N 124.2 0.1 1 256 56 56 ASN C C 173.2 0.1 1 257 56 56 ASN CA C 54.72 0.1 1 258 56 56 ASN CB C 36.89 0.1 1 259 57 57 ARG H H 7.623 0.02 1 260 57 57 ARG C C 176 0.1 1 261 57 57 ARG CA C 54.88 0.1 1 262 57 57 ARG CB C 32.1 0.1 1 263 57 57 ARG N N 112.3 0.1 1 264 58 58 ARG H H 8.283 0.02 1 265 58 58 ARG C C 175.5 0.1 1 266 58 58 ARG CA C 56.42 0.1 1 267 58 58 ARG CB C 30.44 0.1 1 268 58 58 ARG N N 121 0.1 1 269 59 59 ASN H H 9.604 0.02 1 270 59 59 ASN C C 171.8 0.1 1 271 59 59 ASN CA C 53.46 0.1 1 272 59 59 ASN CB C 42.42 0.1 1 273 59 59 ASN N N 127.1 0.1 1 274 60 60 VAL H H 8.834 0.02 1 275 60 60 VAL C C 174.4 0.1 1 276 60 60 VAL CA C 60.29 0.1 1 277 60 60 VAL CB C 33.02 0.1 1 278 60 60 VAL N N 124.9 0.1 1 279 61 61 VAL H H 8.767 0.02 1 280 61 61 VAL C C 173 0.1 1 281 61 61 VAL CA C 59.72 0.1 1 282 61 61 VAL CB C 34.44 0.1 1 283 61 61 VAL N N 126.7 0.1 1 284 62 62 LEU H H 8.181 0.02 1 285 62 62 LEU C C 174.6 0.1 1 286 62 62 LEU CA C 52.93 0.1 1 287 62 62 LEU CB C 44.22 0.1 1 288 62 62 LEU N N 128.5 0.1 1 289 63 63 THR H H 8.197 0.02 1 290 63 63 THR C C 172.4 0.1 1 291 63 63 THR CA C 60.56 0.1 1 292 63 63 THR CB C 69.32 0.1 1 293 63 63 THR N N 121.2 0.1 1 294 64 64 ASN H H 10.23 0.02 1 295 64 64 ASN C C 176.8 0.1 1 296 64 64 ASN CA C 54.35 0.1 1 297 64 64 ASN CB C 39.81 0.1 1 298 64 64 ASN N N 125.7 0.1 1 299 65 65 GLN H H 9.257 0.02 1 300 65 65 GLN C C 173.9 0.1 1 301 65 65 GLN CA C 56.99 0.1 1 302 65 65 GLN CB C 29.91 0.1 1 303 65 65 GLN N N 122.4 0.1 1 304 66 66 ALA H H 8.754 0.02 1 305 66 66 ALA CA C 54.43 0.1 1 306 66 66 ALA CB C 18.88 0.1 1 307 66 66 ALA N N 129.5 0.1 1 308 67 67 SER C C 174.1 0.1 1 309 67 67 SER CA C 57.45 0.1 1 310 67 67 SER CB C 63.41 0.1 1 311 68 68 PHE H H 7.433 0.02 1 312 68 68 PHE C C 172 0.1 1 313 68 68 PHE CA C 59.64 0.1 1 314 68 68 PHE CB C 40.18 0.1 1 315 68 68 PHE N N 124.2 0.1 1 316 69 69 HIS H H 7.611 0.02 1 317 69 69 HIS CA C 56 0.1 1 318 69 69 HIS CB C 32.81 0.1 1 319 69 69 HIS N N 124.9 0.1 1 320 72 72 GLY C C 173.8 0.1 1 321 72 72 GLY CA C 45.63 0.1 1 322 73 73 VAL H H 7.75 0.02 1 323 73 73 VAL C C 175 0.1 1 324 73 73 VAL CA C 60.05 0.1 1 325 73 73 VAL CB C 33.98 0.1 1 326 73 73 VAL N N 116.8 0.1 1 327 74 74 ASP H H 8.674 0.02 1 328 74 74 ASP C C 174.2 0.1 1 329 74 74 ASP CA C 53.35 0.1 1 330 74 74 ASP CB C 42.76 0.1 1 331 74 74 ASP N N 126.1 0.1 1 332 75 75 VAL H H 8.657 0.02 1 333 75 75 VAL C C 176.7 0.1 1 334 75 75 VAL CA C 61.75 0.1 1 335 75 75 VAL CB C 34.12 0.1 1 336 75 75 VAL N N 122.5 0.1 1 337 76 76 ILE H H 8.952 0.02 1 338 76 76 ILE C C 174.3 0.1 1 339 76 76 ILE CA C 59.5 0.1 1 340 76 76 ILE CB C 41.56 0.1 1 341 76 76 ILE N N 121.1 0.1 1 342 77 77 ASN H H 8.804 0.02 1 343 77 77 ASN C C 173.7 0.1 1 344 77 77 ASN CA C 52.21 0.1 1 345 77 77 ASN CB C 42.24 0.1 1 346 77 77 ASN N N 116 0.1 1 347 78 78 SER H H 7.385 0.02 1 348 78 78 SER C C 174.2 0.1 1 349 78 78 SER CA C 56.62 0.1 1 350 78 78 SER CB C 65.88 0.1 1 351 78 78 SER N N 111.2 0.1 1 352 79 79 LEU H H 9.024 0.02 1 353 79 79 LEU C C 180.4 0.1 1 354 79 79 LEU CA C 57.26 0.1 1 355 79 79 LEU CB C 41.83 0.1 1 356 79 79 LEU N N 123.1 0.1 1 357 80 80 ASP H H 8.462 0.02 1 358 80 80 ASP C C 178.4 0.1 1 359 80 80 ASP CA C 57.09 0.1 1 360 80 80 ASP CB C 40.13 0.1 1 361 80 80 ASP N N 118 0.1 1 362 81 81 GLU H H 7.377 0.02 1 363 81 81 GLU C C 179.1 0.1 1 364 81 81 GLU CA C 58.65 0.1 1 365 81 81 GLU CB C 30.14 0.1 1 366 81 81 GLU N N 116.3 0.1 1 367 82 82 ILE H H 7.747 0.02 1 368 82 82 ILE C C 178 0.1 1 369 82 82 ILE CA C 65.29 0.1 1 370 82 82 ILE CB C 37.56 0.1 1 371 82 82 ILE N N 119.5 0.1 1 372 83 83 LYS H H 7.414 0.02 1 373 83 83 LYS C C 176.5 0.1 1 374 83 83 LYS CA C 58.11 0.1 1 375 83 83 LYS CB C 31.85 0.1 1 376 83 83 LYS N N 115.6 0.1 1 377 84 84 GLU H H 7.032 0.02 1 378 84 84 GLU CA C 55.6 0.1 1 379 84 84 GLU CB C 29.93 0.1 1 380 84 84 GLU N N 114.7 0.1 1 381 85 85 LEU C C 176.3 0.1 1 382 85 85 LEU CA C 54.73 0.1 1 383 85 85 LEU CB C 42.06 0.1 1 384 86 86 SER H H 8.273 0.02 1 385 86 86 SER CA C 57.79 0.1 1 386 86 86 SER CB C 65.07 0.1 1 387 86 86 SER N N 117.2 0.1 1 388 87 87 GLY H H 8.567 0.02 1 389 87 87 GLY CA C 45 0.1 1 390 87 87 GLY N N 107.9 0.1 1 391 88 88 HIS C C 176.5 0.1 1 392 88 88 HIS CA C 54.8 0.1 1 393 88 88 HIS CB C 31.16 0.1 1 394 89 89 VAL H H 8.803 0.02 1 395 89 89 VAL C C 173.7 0.1 1 396 89 89 VAL CA C 61.83 0.1 1 397 89 89 VAL CB C 33.71 0.1 1 398 89 89 VAL N N 129.9 0.1 1 399 90 90 PHE H H 9.424 0.02 1 400 90 90 PHE C C 175.4 0.1 1 401 90 90 PHE CA C 56.26 0.1 1 402 90 90 PHE CB C 40.77 0.1 1 403 90 90 PHE N N 124.5 0.1 1 404 91 91 ILE H H 9.928 0.02 1 405 91 91 ILE C C 175.5 0.1 1 406 91 91 ILE CA C 59.33 0.1 1 407 91 91 ILE CB C 35.48 0.1 1 408 91 91 ILE N N 124.1 0.1 1 409 92 92 PHE H H 9.545 0.02 1 410 92 92 PHE C C 173.7 0.1 1 411 92 92 PHE CA C 57.99 0.1 1 412 92 92 PHE CB C 44.75 0.1 1 413 92 92 PHE N N 131.6 0.1 1 414 93 93 GLY H H 6.283 0.02 1 415 93 93 GLY C C 174 0.1 1 416 93 93 GLY CA C 41.75 0.1 1 417 93 93 GLY N N 99.65 0.1 1 418 94 94 GLY H H 7.052 0.02 1 419 94 94 GLY C C 174.3 0.1 1 420 94 94 GLY CA C 46.6 0.1 1 421 94 94 GLY N N 111.5 0.1 1 422 95 95 GLN H H 7.496 0.02 1 423 95 95 GLN C C 178 0.1 1 424 95 95 GLN CA C 61.75 0.1 1 425 95 95 GLN CB C 27.22 0.1 1 426 95 95 GLN N N 122.9 0.1 1 427 96 96 THR H H 8.922 0.02 1 428 96 96 THR C C 178.1 0.1 1 429 96 96 THR CA C 66.43 0.1 1 430 96 96 THR CB C 68.53 0.1 1 431 96 96 THR N N 110.4 0.1 1 432 97 97 LEU H H 6.689 0.02 1 433 97 97 LEU C C 178.7 0.1 1 434 97 97 LEU CA C 56.26 0.1 1 435 97 97 LEU CB C 42.71 0.1 1 436 97 97 LEU N N 124.3 0.1 1 437 98 98 TYR H H 8.501 0.02 1 438 98 98 TYR C C 178.4 0.1 1 439 98 98 TYR CA C 59.98 0.1 1 440 98 98 TYR CB C 38.04 0.1 1 441 98 98 TYR N N 118.8 0.1 1 442 99 99 GLU H H 8.83 0.02 1 443 99 99 GLU C C 178 0.1 1 444 99 99 GLU CA C 59.9 0.1 1 445 99 99 GLU CB C 29.53 0.1 1 446 99 99 GLU N N 115.8 0.1 1 447 100 100 ALA H H 7.186 0.02 1 448 100 100 ALA C C 179.2 0.1 1 449 100 100 ALA CA C 53.96 0.1 1 450 100 100 ALA CB C 20.39 0.1 1 451 100 100 ALA N N 117.3 0.1 1 452 101 101 MET H H 7.73 0.02 1 453 101 101 MET C C 179.2 0.1 1 454 101 101 MET CA C 53.77 0.1 1 455 101 101 MET CB C 33.16 0.1 1 456 101 101 MET N N 110.6 0.1 1 457 102 102 ILE H H 8.299 0.02 1 458 102 102 ILE C C 172.5 0.1 1 459 102 102 ILE CA C 65.74 0.1 1 460 102 102 ILE CB C 37.99 0.1 1 461 102 102 ILE N N 124.2 0.1 1 462 103 103 ASP H H 8.358 0.02 1 463 103 103 ASP C C 176.1 0.1 1 464 103 103 ASP CA C 55.5 0.1 1 465 103 103 ASP CB C 40.66 0.1 1 466 103 103 ASP N N 117.2 0.1 1 467 104 104 GLN H H 8.233 0.02 1 468 104 104 GLN C C 177 0.1 1 469 104 104 GLN CA C 55.78 0.1 1 470 104 104 GLN CB C 31.82 0.1 1 471 104 104 GLN N N 115.5 0.1 1 472 105 105 VAL H H 7.217 0.02 1 473 105 105 VAL C C 175.4 0.1 1 474 105 105 VAL CA C 62.5 0.1 1 475 105 105 VAL CB C 31.76 0.1 1 476 105 105 VAL N N 109.6 0.1 1 477 106 106 ASP H H 9.56 0.02 1 478 106 106 ASP C C 175.7 0.1 1 479 106 106 ASP CA C 57.61 0.1 1 480 106 106 ASP CB C 42.46 0.1 1 481 106 106 ASP N N 120.3 0.1 1 482 107 107 ASP H H 8.255 0.02 1 483 107 107 ASP C C 173.7 0.1 1 484 107 107 ASP CA C 53.05 0.1 1 485 107 107 ASP CB C 41.61 0.1 1 486 107 107 ASP N N 115.5 0.1 1 487 108 108 MET H H 8.997 0.02 1 488 108 108 MET C C 173.9 0.1 1 489 108 108 MET CA C 54.91 0.1 1 490 108 108 MET CB C 39.82 0.1 1 491 108 108 MET N N 113.1 0.1 1 492 109 109 TYR H H 9.553 0.02 1 493 109 109 TYR C C 175.5 0.1 1 494 109 109 TYR CA C 58.02 0.1 1 495 109 109 TYR CB C 38.89 0.1 1 496 109 109 TYR N N 124.9 0.1 1 497 110 110 ILE H H 8.92 0.02 1 498 110 110 ILE C C 175.7 0.1 1 499 110 110 ILE CA C 59.86 0.1 1 500 110 110 ILE CB C 41.71 0.1 1 501 110 110 ILE N N 125.1 0.1 1 502 111 111 THR H H 9.294 0.02 1 503 111 111 THR C C 172.8 0.1 1 504 111 111 THR CA C 60.24 0.1 1 505 111 111 THR CB C 68.46 0.1 1 506 111 111 THR N N 127.2 0.1 1 507 112 112 VAL H H 9.148 0.02 1 508 112 112 VAL C C 176.1 0.1 1 509 112 112 VAL CA C 61.73 0.1 1 510 112 112 VAL CB C 31.84 0.1 1 511 112 112 VAL N N 127.1 0.1 1 512 113 113 ILE H H 8.735 0.02 1 513 113 113 ILE C C 175.2 0.1 1 514 113 113 ILE CA C 60.22 0.1 1 515 113 113 ILE CB C 38.44 0.1 1 516 113 113 ILE N N 131.5 0.1 1 517 114 114 ASP H H 8.36 0.02 1 518 114 114 ASP C C 174.2 0.1 1 519 114 114 ASP CA C 53.34 0.1 1 520 114 114 ASP CB C 39.92 0.1 1 521 114 114 ASP N N 127.5 0.1 1 522 115 115 GLY H H 7.93 0.02 1 523 115 115 GLY C C 170.5 0.1 1 524 115 115 GLY CA C 44.54 0.1 1 525 115 115 GLY N N 108.6 0.1 1 526 116 116 LYS H H 7.896 0.02 1 527 116 116 LYS C C 174.8 0.1 1 528 116 116 LYS CA C 55.72 0.1 1 529 116 116 LYS CB C 34.38 0.1 1 530 116 116 LYS N N 118.9 0.1 1 531 117 117 PHE H H 9.522 0.02 1 532 117 117 PHE C C 174.9 0.1 1 533 117 117 PHE CA C 56.75 0.1 1 534 117 117 PHE CB C 41.3 0.1 1 535 117 117 PHE N N 124.9 0.1 1 536 118 118 GLN H H 8.429 0.02 1 537 118 118 GLN C C 175 0.1 1 538 118 118 GLN CA C 56.31 0.1 1 539 118 118 GLN CB C 28.2 0.1 1 540 118 118 GLN N N 120.8 0.1 1 541 119 119 GLY H H 8.183 0.02 1 542 119 119 GLY C C 172.6 0.1 1 543 119 119 GLY CA C 45.79 0.1 1 544 119 119 GLY N N 107.7 0.1 1 545 120 120 ASP H H 9.353 0.02 1 546 120 120 ASP C C 175.5 0.1 1 547 120 120 ASP CA C 53 0.1 1 548 120 120 ASP CB C 42.88 0.1 1 549 120 120 ASP N N 116.1 0.1 1 550 121 121 THR H H 7.335 0.02 1 551 121 121 THR C C 174 0.1 1 552 121 121 THR CA C 61.21 0.1 1 553 121 121 THR CB C 73.4 0.1 1 554 121 121 THR N N 113.2 0.1 1 555 122 122 PHE H H 8.734 0.02 1 556 122 122 PHE C C 174.4 0.1 1 557 122 122 PHE CA C 57.44 0.1 1 558 122 122 PHE CB C 43.96 0.1 1 559 122 122 PHE N N 122.7 0.1 1 560 123 123 PHE H H 9.508 0.02 1 561 123 123 PHE CA C 55.58 0.1 1 562 123 123 PHE CB C 41.31 0.1 1 563 123 123 PHE N N 124.4 0.1 1 564 125 125 PRO C C 175.9 0.1 1 565 125 125 PRO CA C 62.9 0.1 1 566 125 125 PRO CB C 31.85 0.1 1 567 126 126 TYR H H 7.159 0.02 1 568 126 126 TYR C C 174.1 0.1 1 569 126 126 TYR CA C 55.46 0.1 1 570 126 126 TYR CB C 39.66 0.1 1 571 126 126 TYR N N 114.7 0.1 1 572 127 127 THR H H 9.152 0.02 1 573 127 127 THR C C 175.3 0.1 1 574 127 127 THR CA C 59.01 0.1 1 575 127 127 THR CB C 71.63 0.1 1 576 127 127 THR N N 112.4 0.1 1 577 128 128 PHE H H 8.835 0.02 1 578 128 128 PHE C C 176.5 0.1 1 579 128 128 PHE CA C 59.14 0.1 1 580 128 128 PHE CB C 37.2 0.1 1 581 128 128 PHE N N 120.3 0.1 1 582 129 129 GLU H H 8.226 0.02 1 583 129 129 GLU C C 174.7 0.1 1 584 129 129 GLU CA C 59.07 0.1 1 585 129 129 GLU CB C 29.38 0.1 1 586 129 129 GLU N N 118 0.1 1 587 130 130 ASP H H 7.286 0.02 1 588 130 130 ASP C C 175.6 0.1 1 589 130 130 ASP CA C 55.1 0.1 1 590 130 130 ASP CB C 42.55 0.1 1 591 130 130 ASP N N 115.5 0.1 1 592 131 131 TRP H H 7.531 0.02 1 593 131 131 TRP C C 173.8 0.1 1 594 131 131 TRP CA C 55.92 0.1 1 595 131 131 TRP CB C 33.46 0.1 1 596 131 131 TRP N N 119.8 0.1 1 597 132 132 GLU H H 9.472 0.02 1 598 132 132 GLU C C 175.8 0.1 1 599 132 132 GLU CA C 54.15 0.1 1 600 132 132 GLU CB C 32.93 0.1 1 601 132 132 GLU N N 120.2 0.1 1 602 133 133 VAL H H 8.964 0.02 1 603 133 133 VAL C C 175.2 0.1 1 604 133 133 VAL CA C 63.42 0.1 1 605 133 133 VAL CB C 31.21 0.1 1 606 133 133 VAL N N 124.6 0.1 1 607 134 134 GLU H H 9.214 0.02 1 608 134 134 GLU C C 176.2 0.1 1 609 134 134 GLU CA C 58.12 0.1 1 610 134 134 GLU CB C 30.61 0.1 1 611 134 134 GLU N N 133.3 0.1 1 612 135 135 SER H H 7.72 0.02 1 613 135 135 SER C C 176.5 0.1 1 614 135 135 SER CA C 57.77 0.1 1 615 135 135 SER CB C 65.44 0.1 1 616 135 135 SER N N 108.5 0.1 1 617 136 136 SER H H 8.367 0.02 1 618 136 136 SER C C 173.4 0.1 1 619 136 136 SER CA C 56.98 0.1 1 620 136 136 SER CB C 64.15 0.1 1 621 136 136 SER N N 116.9 0.1 1 622 137 137 VAL H H 8.818 0.02 1 623 137 137 VAL C C 174.4 0.1 1 624 137 137 VAL CA C 61.27 0.1 1 625 137 137 VAL CB C 36.11 0.1 1 626 137 137 VAL N N 126.9 0.1 1 627 138 138 GLU H H 8.795 0.02 1 628 138 138 GLU C C 177.1 0.1 1 629 138 138 GLU CA C 56.64 0.1 1 630 138 138 GLU CB C 30.02 0.1 1 631 138 138 GLU N N 127.3 0.1 1 632 139 139 GLY H H 8.529 0.02 1 633 139 139 GLY C C 173.4 0.1 1 634 139 139 GLY CA C 44.56 0.1 1 635 139 139 GLY N N 113.8 0.1 1 636 140 140 GLN H H 8.443 0.02 1 637 140 140 GLN C C 174.8 0.1 1 638 140 140 GLN CA C 55.73 0.1 1 639 140 140 GLN CB C 29.81 0.1 1 640 140 140 GLN N N 123.9 0.1 1 641 141 141 LEU H H 8.263 0.02 1 642 141 141 LEU C C 177.2 0.1 1 643 141 141 LEU CA C 53.98 0.1 1 644 141 141 LEU CB C 41.8 0.1 1 645 141 141 LEU N N 123.6 0.1 1 646 142 142 ASP H H 8.826 0.02 1 647 142 142 ASP CA C 53.75 0.1 1 648 142 142 ASP CB C 40.47 0.1 1 649 142 142 ASP N N 121.1 0.1 1 650 143 143 GLU C C 177.4 0.1 1 651 143 143 GLU CA C 59.41 0.1 1 652 143 143 GLU CB C 29.14 0.1 1 653 144 144 LYS H H 7.952 0.02 1 654 144 144 LYS C C 176.8 0.1 1 655 144 144 LYS CA C 55.8 0.1 1 656 144 144 LYS CB C 34.17 0.1 1 657 144 144 LYS N N 114.9 0.1 1 658 145 145 ASN H H 7.966 0.02 1 659 145 145 ASN C C 173.6 0.1 1 660 145 145 ASN CA C 52.56 0.1 1 661 145 145 ASN CB C 41.15 0.1 1 662 145 145 ASN N N 121.2 0.1 1 663 146 146 THR H H 8.568 0.02 1 664 146 146 THR C C 174 0.1 1 665 146 146 THR CA C 62.04 0.1 1 666 146 146 THR CB C 69.76 0.1 1 667 146 146 THR N N 108.5 0.1 1 668 147 147 ILE H H 6.795 0.02 1 669 147 147 ILE CA C 57.55 0.1 1 670 147 147 ILE CB C 41.67 0.1 1 671 147 147 ILE N N 122 0.1 1 672 148 148 PRO C C 173.9 0.1 1 673 148 148 PRO CA C 63.46 0.1 1 674 148 148 PRO CB C 31.41 0.1 1 675 149 149 HIS H H 8.175 0.02 1 676 149 149 HIS C C 172.3 0.1 1 677 149 149 HIS CA C 54.6 0.1 1 678 149 149 HIS CB C 30.38 0.1 1 679 149 149 HIS N N 117.7 0.1 1 680 150 150 THR H H 8.163 0.02 1 681 150 150 THR C C 172.1 0.1 1 682 150 150 THR CA C 61.4 0.1 1 683 150 150 THR CB C 72.43 0.1 1 684 150 150 THR N N 116.4 0.1 1 685 151 151 PHE H H 9.276 0.02 1 686 151 151 PHE C C 175.7 0.1 1 687 151 151 PHE CA C 57.15 0.1 1 688 151 151 PHE CB C 38.81 0.1 1 689 151 151 PHE N N 124.3 0.1 1 690 152 152 LEU H H 10.02 0.02 1 691 152 152 LEU C C 176.9 0.1 1 692 152 152 LEU CA C 53.95 0.1 1 693 152 152 LEU CB C 46.39 0.1 1 694 152 152 LEU N N 127.2 0.1 1 695 153 153 HIS H H 8.805 0.02 1 696 153 153 HIS C C 173.3 0.1 1 697 153 153 HIS CA C 53.57 0.1 1 698 153 153 HIS CB C 31.22 0.1 1 699 153 153 HIS N N 122.7 0.1 1 700 154 154 LEU H H 9.477 0.02 1 701 154 154 LEU C C 175.3 0.1 1 702 154 154 LEU CA C 53.34 0.1 1 703 154 154 LEU CB C 44.65 0.1 1 704 154 154 LEU N N 128.9 0.1 1 705 155 155 VAL H H 9.266 0.02 1 706 155 155 VAL C C 175.1 0.1 1 707 155 155 VAL CA C 59.82 0.1 1 708 155 155 VAL CB C 34.79 0.1 1 709 155 155 VAL N N 116.7 0.1 1 710 156 156 ARG H H 8.187 0.02 1 711 156 156 ARG C C 176.6 0.1 1 712 156 156 ARG CA C 57.87 0.1 1 713 156 156 ARG CB C 29.41 0.1 1 714 156 156 ARG N N 125.7 0.1 1 715 157 157 ARG H H 7.897 0.02 1 716 157 157 ARG CA C 56.87 0.1 1 717 157 157 ARG CB C 30.26 0.1 1 718 157 157 ARG N N 124.9 0.1 1 719 159 159 GLY C C 170.2 0.1 1 720 159 159 GLY CA C 45.31 0.1 1 721 160 160 LYS H H 7.868 0.02 1 722 160 160 LYS CA C 57.53 0.1 1 723 160 160 LYS CB C 33.54 0.1 1 724 160 160 LYS N N 125.6 0.1 1 stop_ save_