data_18988 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Pseudomonas Aeruginosa heme oxyengase apo and in presence of selected compounds ; _BMRB_accession_number 18988 _BMRB_flat_file_name bmr18988.str _Entry_type original _Submission_date 2013-01-30 _Accession_date 2013-01-30 _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 Hom Kellie . . 2 Wilks Angela . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 152 "13C chemical shifts" 478 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-19 update BMRB 'update entry citation' 2013-03-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Small Molecule Antivirulents Targeting the Iron-Regulated Heme Oxygenase (HemO) of P. aeruginosa.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23379514 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hom Kellie . . 2 Heinzl Geoffrey A. . 3 Eakanunkul Suntara . . 4 Lopes Pedro E.M. . 5 Xue Fengtian . . 6 Mackerell Alexander D. Jr. 7 Wilks Angela . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 56 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2097 _Page_last 2109 _Year 2013 _Details . loop_ _Keyword 'Small molecule antivirulants of HemO' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name apo_paHO _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label apo_paHO $apo_paHO 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_apo_paHO _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apo_paHO _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 198 _Mol_residue_sequence ; MDTLAPESTRQNLRSQRLNL LTNEPHQRLESLVKSKEPFA SRDNFARFVAAQYLFQHDLE PLYRNEALARLFPGLASRAR DDAARADLADLGHPVPEGDQ SVREADLSLAEALGWLFVSE GSKLGAAFLFKKAAALELDE NFGARHLAEPEGGRAQGWKS FVAILDGIELNEEEERLAAK GASDAFNRFGDLLERTFA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 THR 4 4 LEU 5 5 ALA 6 6 PRO 7 7 GLU 8 8 SER 9 9 THR 10 10 ARG 11 11 GLN 12 12 ASN 13 13 LEU 14 14 ARG 15 15 SER 16 16 GLN 17 17 ARG 18 18 LEU 19 19 ASN 20 20 LEU 21 21 LEU 22 22 THR 23 23 ASN 24 24 GLU 25 25 PRO 26 26 HIS 27 27 GLN 28 28 ARG 29 29 LEU 30 30 GLU 31 31 SER 32 32 LEU 33 33 VAL 34 34 LYS 35 35 SER 36 36 LYS 37 37 GLU 38 38 PRO 39 39 PHE 40 40 ALA 41 41 SER 42 42 ARG 43 43 ASP 44 44 ASN 45 45 PHE 46 46 ALA 47 47 ARG 48 48 PHE 49 49 VAL 50 50 ALA 51 51 ALA 52 52 GLN 53 53 TYR 54 54 LEU 55 55 PHE 56 56 GLN 57 57 HIS 58 58 ASP 59 59 LEU 60 60 GLU 61 61 PRO 62 62 LEU 63 63 TYR 64 64 ARG 65 65 ASN 66 66 GLU 67 67 ALA 68 68 LEU 69 69 ALA 70 70 ARG 71 71 LEU 72 72 PHE 73 73 PRO 74 74 GLY 75 75 LEU 76 76 ALA 77 77 SER 78 78 ARG 79 79 ALA 80 80 ARG 81 81 ASP 82 82 ASP 83 83 ALA 84 84 ALA 85 85 ARG 86 86 ALA 87 87 ASP 88 88 LEU 89 89 ALA 90 90 ASP 91 91 LEU 92 92 GLY 93 93 HIS 94 94 PRO 95 95 VAL 96 96 PRO 97 97 GLU 98 98 GLY 99 99 ASP 100 100 GLN 101 101 SER 102 102 VAL 103 103 ARG 104 104 GLU 105 105 ALA 106 106 ASP 107 107 LEU 108 108 SER 109 109 LEU 110 110 ALA 111 111 GLU 112 112 ALA 113 113 LEU 114 114 GLY 115 115 TRP 116 116 LEU 117 117 PHE 118 118 VAL 119 119 SER 120 120 GLU 121 121 GLY 122 122 SER 123 123 LYS 124 124 LEU 125 125 GLY 126 126 ALA 127 127 ALA 128 128 PHE 129 129 LEU 130 130 PHE 131 131 LYS 132 132 LYS 133 133 ALA 134 134 ALA 135 135 ALA 136 136 LEU 137 137 GLU 138 138 LEU 139 139 ASP 140 140 GLU 141 141 ASN 142 142 PHE 143 143 GLY 144 144 ALA 145 145 ARG 146 146 HIS 147 147 LEU 148 148 ALA 149 149 GLU 150 150 PRO 151 151 GLU 152 152 GLY 153 153 GLY 154 154 ARG 155 155 ALA 156 156 GLN 157 157 GLY 158 158 TRP 159 159 LYS 160 160 SER 161 161 PHE 162 162 VAL 163 163 ALA 164 164 ILE 165 165 LEU 166 166 ASP 167 167 GLY 168 168 ILE 169 169 GLU 170 170 LEU 171 171 ASN 172 172 GLU 173 173 GLU 174 174 GLU 175 175 GLU 176 176 ARG 177 177 LEU 178 178 ALA 179 179 ALA 180 180 LYS 181 181 GLY 182 182 ALA 183 183 SER 184 184 ASP 185 185 ALA 186 186 PHE 187 187 ASN 188 188 ARG 189 189 PHE 190 190 GLY 191 191 ASP 192 192 LEU 193 193 LEU 194 194 GLU 195 195 ARG 196 196 THR 197 197 PHE 198 198 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 PDB 1SK7 "Structural Basis For Novel Delta-Regioselective Heme Oxygenation In The Opportunistic Pathogen Pseudomonas Aeruginosa" 100.00 198 100.00 100.00 1.79e-135 DBJ BAK88201 "heme oxygenase [Pseudomonas aeruginosa NCGM2.S1]" 100.00 198 100.00 100.00 1.79e-135 DBJ BAP21209 "heme oxygenase [Pseudomonas aeruginosa]" 100.00 198 100.00 100.00 1.79e-135 DBJ BAP52771 "heme oxygenase [Pseudomonas aeruginosa]" 100.00 198 100.00 100.00 1.79e-135 DBJ BAQ41910 "heme oxygenase [Pseudomonas aeruginosa]" 100.00 198 99.49 99.49 3.90e-134 DBJ BAR69581 "heme oxygenase HemO [Pseudomonas aeruginosa]" 100.00 198 100.00 100.00 1.79e-135 EMBL CAW29411 "heme oxygenase [Pseudomonas aeruginosa LESB58]" 100.00 198 100.00 100.00 1.79e-135 EMBL CCQ86695 "Heme oxygenase HemO, associated with heme uptake [Pseudomonas aeruginosa 18A]" 100.00 198 100.00 100.00 1.79e-135 EMBL CDH72864 "heme oxygenase [Pseudomonas aeruginosa MH38]" 100.00 198 100.00 100.00 1.79e-135 EMBL CDH79159 "heme oxygenase [Pseudomonas aeruginosa MH27]" 100.00 198 100.00 100.00 1.79e-135 EMBL CDM47563 "heme oxygenase [Pseudomonas aeruginosa WS136]" 100.00 198 98.99 98.99 1.58e-133 GB AAC15188 "iron-starvation protein PigA [Pseudomonas aeruginosa PAO1]" 100.00 198 100.00 100.00 1.79e-135 GB AAG04061 "heme oxygenase [Pseudomonas aeruginosa PAO1]" 100.00 198 100.00 100.00 1.79e-135 GB ABJ09815 "heme oxygenase [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 198 100.00 100.00 1.79e-135 GB ABR86746 "hypothetical protein PSPA7_4838 [Pseudomonas aeruginosa PA7]" 100.00 198 98.48 98.99 8.41e-133 GB AEO76847 "heme oxygenase [Pseudomonas aeruginosa M18]" 100.00 198 100.00 100.00 1.79e-135 REF NP_249363 "heme oxygenase [Pseudomonas aeruginosa PAO1]" 100.00 198 100.00 100.00 1.79e-135 REF WP_003085321 "MULTISPECIES: heme oxygenase [Pseudomonas]" 100.00 198 100.00 100.00 1.79e-135 REF WP_003111712 "heme oxygenase [Pseudomonas aeruginosa]" 100.00 198 99.49 99.49 1.74e-134 REF WP_003160831 "heme oxygenase [Pseudomonas aeruginosa]" 100.00 198 99.49 99.49 2.33e-134 REF WP_004364213 "MULTISPECIES: heme oxygenase [Pseudomonas]" 100.00 198 99.49 99.49 3.90e-134 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apo_paHO g-proteobacteria 287 Bacteria . Pseudomonas aeruginosa 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 $apo_paHO 'recombinant technology' . Escherichia coli . pET23a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $apo_paHO . mM 0.5 1 '[U-100% 13C; U-100% 15N; U-80% 2H]' D2O 5 % . . [U-2H] H2O 95 % . . 'natural abundance' TSP 0.1 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_13 _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 pH 7 . 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 HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' 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 apo_paHO _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 2 2 ASP C C 175.8 0.30 1 2 2 2 ASP CA C 54.47 0.30 1 3 2 2 ASP CB C 41.23 0.30 1 4 3 3 THR H H 8.283 0.05 1 5 3 3 THR C C 174.0 0.30 1 6 3 3 THR CA C 61.91 0.30 1 7 3 3 THR CB C 69.75 0.30 1 8 3 3 THR N N 115.2 0.05 1 9 4 4 LEU H H 8.332 0.05 1 10 4 4 LEU C C 176.3 0.30 1 11 4 4 LEU CA C 54.90 0.30 1 12 4 4 LEU CB C 41.90 0.30 1 13 4 4 LEU N N 124.6 0.05 1 14 5 5 ALA H H 8.304 0.05 1 15 5 5 ALA C C 175.3 0.30 1 16 5 5 ALA CA C 50.61 0.30 1 17 5 5 ALA CB C 17.90 0.30 1 18 5 5 ALA N N 126.3 0.05 1 19 9 9 THR C C 174.4 0.30 1 20 9 9 THR CA C 62.88 0.30 1 21 9 9 THR CB C 69.58 0.30 1 22 10 10 ARG H H 8.115 0.05 1 23 10 10 ARG C C 175.8 0.30 1 24 10 10 ARG CA C 54.97 0.30 1 25 10 10 ARG N N 124.1 0.05 1 26 11 11 GLN C C 175.2 0.30 1 27 11 11 GLN CA C 55.80 0.30 1 28 11 11 GLN CB C 29.34 0.30 1 29 12 12 ASN H H 8.430 0.05 1 30 12 12 ASN CA C 53.40 0.30 1 31 12 12 ASN CB C 38.59 0.30 1 32 12 12 ASN N N 119.1 0.05 1 33 13 13 LEU H H 8.056 0.05 1 34 13 13 LEU C C 177.3 0.30 1 35 13 13 LEU CA C 54.24 0.30 1 36 13 13 LEU CB C 42.21 0.30 1 37 13 13 LEU N N 121.2 0.05 1 38 14 14 ARG H H 9.031 0.05 1 39 14 14 ARG C C 177.7 0.30 1 40 14 14 ARG CA C 60.63 0.30 1 41 14 14 ARG CB C 28.39 0.30 1 42 14 14 ARG N N 128.2 0.05 1 43 15 15 SER H H 11.57 0.05 1 44 15 15 SER C C 176.7 0.30 1 45 15 15 SER CA C 61.60 0.30 1 46 15 15 SER CB C 60.51 0.30 1 47 15 15 SER N N 117.3 0.05 1 48 16 16 GLN H H 6.870 0.05 1 49 16 16 GLN C C 178.6 0.30 1 50 16 16 GLN CA C 57.92 0.30 1 51 16 16 GLN CB C 28.17 0.30 1 52 16 16 GLN N N 121.2 0.05 1 53 17 17 ARG H H 8.408 0.05 1 54 17 17 ARG C C 179.1 0.30 1 55 17 17 ARG CA C 60.30 0.30 1 56 17 17 ARG CB C 29.88 0.30 1 57 17 17 ARG N N 122.1 0.05 1 58 18 18 LEU H H 9.174 0.05 1 59 18 18 LEU C C 179.7 0.30 1 60 18 18 LEU CA C 57.76 0.30 1 61 18 18 LEU CB C 40.57 0.30 1 62 18 18 LEU N N 118.0 0.05 1 63 19 19 ASN H H 7.838 0.05 1 64 19 19 ASN CA C 56.32 0.30 1 65 19 19 ASN N N 119.4 0.05 1 66 20 20 LEU H H 7.474 0.05 1 67 20 20 LEU C C 180.4 0.30 1 68 20 20 LEU CA C 55.30 0.30 1 69 20 20 LEU N N 122.2 0.05 1 70 21 21 LEU H H 8.639 0.05 1 71 21 21 LEU C C 178.7 0.30 1 72 21 21 LEU CA C 57.35 0.30 1 73 21 21 LEU CB C 42.06 0.30 1 74 21 21 LEU N N 118.6 0.05 1 75 22 22 THR H H 7.676 0.05 1 76 22 22 THR CA C 60.79 0.30 1 77 22 22 THR CB C 69.31 0.30 1 78 22 22 THR N N 105.8 0.05 1 79 29 29 LEU H H 7.987 0.05 1 80 29 29 LEU N N 121.9 0.05 1 81 31 31 SER C C 176.4 0.30 1 82 31 31 SER CA C 61.82 0.30 1 83 32 32 LEU H H 8.177 0.05 1 84 32 32 LEU CA C 57.65 0.30 1 85 32 32 LEU N N 126.1 0.05 1 86 34 34 LYS C C 180.1 0.30 1 87 34 34 LYS CA C 59.46 0.30 1 88 35 35 SER H H 8.088 0.05 1 89 35 35 SER C C 175.1 0.30 1 90 35 35 SER CA C 60.70 0.30 1 91 35 35 SER CB C 63.08 0.30 1 92 35 35 SER N N 114.8 0.05 1 93 36 36 LYS H H 7.549 0.05 1 94 36 36 LYS C C 175.1 0.30 1 95 36 36 LYS CA C 54.26 0.30 1 96 36 36 LYS CB C 29.57 0.30 1 97 37 37 GLU H H 7.531 0.05 1 98 37 37 GLU C C 174.8 0.30 1 99 37 37 GLU CA C 56.56 0.30 1 100 37 37 GLU CB C 27.75 0.30 1 101 37 37 GLU N N 110.6 0.05 1 102 38 38 PRO C C 173.1 0.30 1 103 38 38 PRO CA C 64.85 0.30 1 104 39 39 PHE H H 7.917 0.05 1 105 39 39 PHE C C 175.8 0.30 1 106 39 39 PHE CA C 56.62 0.30 1 107 39 39 PHE CB C 37.82 0.30 1 108 39 39 PHE N N 108.1 0.05 1 109 40 40 ALA H H 7.879 0.05 1 110 40 40 ALA C C 177.5 0.30 1 111 40 40 ALA CA C 54.42 0.30 1 112 40 40 ALA CB C 19.55 0.30 1 113 40 40 ALA N N 120.7 0.05 1 114 41 41 SER H H 7.527 0.05 1 115 41 41 SER C C 173.9 0.30 1 116 41 41 SER CA C 56.47 0.30 1 117 41 41 SER CB C 65.55 0.30 1 118 41 41 SER N N 104.8 0.05 1 119 42 42 ARG C C 177.0 0.30 1 120 42 42 ARG CA C 60.81 0.30 1 121 42 42 ARG CB C 30.07 0.30 1 122 43 43 ASP H H 8.292 0.05 1 123 43 43 ASP C C 177.7 0.30 1 124 43 43 ASP CA C 57.47 0.30 1 125 43 43 ASP CB C 40.85 0.30 1 126 43 43 ASP N N 118.1 0.05 1 127 44 44 ASN H H 8.066 0.05 1 128 44 44 ASN C C 176.9 0.30 1 129 44 44 ASN CA C 55.84 0.30 1 130 44 44 ASN CB C 36.78 0.30 1 131 44 44 ASN N N 120.8 0.05 1 132 45 45 PHE H H 8.630 0.05 1 133 45 45 PHE C C 177.8 0.30 1 134 45 45 PHE CA C 62.61 0.30 1 135 45 45 PHE CB C 39.18 0.30 1 136 45 45 PHE N N 124.0 0.05 1 137 46 46 ALA H H 8.794 0.05 1 138 46 46 ALA C C 178.6 0.30 1 139 46 46 ALA CA C 55.03 0.30 1 140 46 46 ALA CB C 17.50 0.30 1 141 46 46 ALA N N 120.9 0.05 1 142 47 47 ARG H H 7.128 0.05 1 143 47 47 ARG C C 178.6 0.30 1 144 47 47 ARG CA C 59.00 0.30 1 145 47 47 ARG CB C 27.08 0.30 1 146 47 47 ARG N N 116.7 0.05 1 147 48 48 PHE H H 7.731 0.05 1 148 48 48 PHE C C 176.2 0.30 1 149 48 48 PHE CA C 60.63 0.30 1 150 48 48 PHE CB C 38.94 0.30 1 151 48 48 PHE N N 124.4 0.05 1 152 49 49 VAL H H 8.840 0.05 1 153 49 49 VAL C C 177.4 0.30 1 154 49 49 VAL CA C 66.02 0.30 1 155 49 49 VAL CB C 30.17 0.30 1 156 49 49 VAL N N 121.3 0.05 1 157 50 50 ALA H H 8.454 0.05 1 158 50 50 ALA C C 178.1 0.30 1 159 50 50 ALA CA C 55.69 0.30 1 160 50 50 ALA CB C 17.81 0.30 1 161 50 50 ALA N N 121.8 0.05 1 162 51 51 ALA H H 7.260 0.05 1 163 51 51 ALA C C 178.5 0.30 1 164 51 51 ALA CA C 55.58 0.30 1 165 51 51 ALA CB C 16.89 0.30 1 166 51 51 ALA N N 120.7 0.05 1 167 52 52 GLN H H 7.960 0.05 1 168 52 52 GLN C C 178.7 0.30 1 169 52 52 GLN CA C 59.37 0.30 1 170 52 52 GLN CB C 28.36 0.30 1 171 52 52 GLN N N 117.4 0.05 1 172 53 53 TYR H H 9.205 0.05 1 173 53 53 TYR C C 176.5 0.30 1 174 53 53 TYR CA C 61.38 0.30 1 175 53 53 TYR CB C 37.66 0.30 1 176 53 53 TYR N N 120.0 0.05 1 177 54 54 LEU H H 8.323 0.05 1 178 54 54 LEU C C 178.7 0.30 1 179 54 54 LEU CA C 57.83 0.30 1 180 54 54 LEU CB C 42.14 0.30 1 181 54 54 LEU N N 120.1 0.05 1 182 55 55 PHE H H 8.683 0.05 1 183 55 55 PHE C C 177.0 0.30 1 184 55 55 PHE CA C 59.89 0.30 1 185 55 55 PHE CB C 39.27 0.30 1 186 55 55 PHE N N 123.1 0.05 1 187 56 56 GLN H H 8.337 0.05 1 188 56 56 GLN C C 178.7 0.30 1 189 56 56 GLN CA C 58.12 0.30 1 190 56 56 GLN CB C 27.03 0.30 1 191 56 56 GLN N N 115.9 0.05 1 192 57 57 HIS C C 177.5 0.30 1 193 57 57 HIS CA C 59.39 0.30 1 194 57 57 HIS CB C 28.29 0.30 1 195 58 58 ASP H H 7.864 0.05 1 196 58 58 ASP C C 175.7 0.30 1 197 58 58 ASP CA C 57.57 0.30 1 198 58 58 ASP CB C 40.47 0.30 1 199 58 58 ASP N N 121.5 0.05 1 200 59 59 LEU H H 6.939 0.05 1 201 59 59 LEU C C 177.6 0.30 1 202 59 59 LEU CA C 54.16 0.30 1 203 59 59 LEU CB C 42.08 0.30 1 204 59 59 LEU N N 113.9 0.05 1 205 60 60 GLU H H 7.425 0.05 1 206 60 60 GLU C C 174.2 0.30 1 207 60 60 GLU CA C 61.38 0.30 1 208 60 60 GLU CB C 26.83 0.30 1 209 60 60 GLU N N 122.7 0.05 1 210 61 61 PRO C C 178.6 0.30 1 211 61 61 PRO CA C 64.93 0.30 1 212 61 61 PRO CB C 30.51 0.30 1 213 62 62 LEU H H 7.690 0.05 1 214 62 62 LEU C C 178.0 0.30 1 215 62 62 LEU CA C 57.31 0.30 1 216 62 62 LEU CB C 40.10 0.30 1 217 62 62 LEU N N 116.8 0.05 1 218 63 63 TYR H H 7.606 0.05 1 219 63 63 TYR C C 176.2 0.30 1 220 63 63 TYR CA C 61.41 0.30 1 221 63 63 TYR CB C 38.13 0.30 1 222 63 63 TYR N N 114.6 0.05 1 223 64 64 ARG H H 7.346 0.05 1 224 64 64 ARG C C 175.4 0.30 1 225 64 64 ARG CA C 55.24 0.30 1 226 64 64 ARG CB C 29.63 0.30 1 227 64 64 ARG N N 112.4 0.05 1 228 65 65 ASN H H 7.301 0.05 1 229 65 65 ASN C C 175.8 0.30 1 230 65 65 ASN CA C 54.75 0.30 1 231 65 65 ASN CB C 40.03 0.30 1 232 65 65 ASN N N 122.5 0.05 1 233 66 66 GLU H H 9.157 0.05 1 234 66 66 GLU C C 177.6 0.30 1 235 66 66 GLU CA C 59.74 0.30 1 236 66 66 GLU CB C 29.45 0.30 1 237 66 66 GLU N N 128.3 0.05 1 238 67 67 ALA H H 8.007 0.05 1 239 67 67 ALA C C 181.1 0.30 1 240 67 67 ALA CA C 55.07 0.30 1 241 67 67 ALA CB C 17.86 0.30 1 242 67 67 ALA N N 122.0 0.05 1 243 68 68 LEU H H 8.350 0.05 1 244 68 68 LEU C C 178.8 0.30 1 245 68 68 LEU CA C 57.63 0.30 1 246 68 68 LEU CB C 41.32 0.30 1 247 68 68 LEU N N 119.2 0.05 1 248 69 69 ALA H H 8.477 0.05 1 249 69 69 ALA C C 179.0 0.30 1 250 69 69 ALA CA C 54.37 0.30 1 251 69 69 ALA CB C 17.88 0.30 1 252 69 69 ALA N N 121.9 0.05 1 253 70 70 ARG H H 7.394 0.05 1 254 70 70 ARG C C 177.3 0.30 1 255 70 70 ARG CA C 58.01 0.30 1 256 70 70 ARG CB C 30.05 0.30 1 257 70 70 ARG N N 114.8 0.05 1 258 71 71 LEU H H 7.210 0.05 1 259 71 71 LEU C C 175.1 0.30 1 260 71 71 LEU CA C 56.14 0.30 1 261 71 71 LEU CB C 43.44 0.30 1 262 71 71 LEU N N 118.8 0.05 1 263 72 72 PHE H H 7.999 0.05 1 264 72 72 PHE C C 172.1 0.30 1 265 72 72 PHE CA C 54.27 0.30 1 266 72 72 PHE CB C 40.39 0.30 1 267 72 72 PHE N N 115.2 0.05 1 268 74 74 GLY C C 175.9 0.30 1 269 74 74 GLY CA C 46.04 0.30 1 270 75 75 LEU H H 8.018 0.05 1 271 75 75 LEU C C 177.9 0.30 1 272 75 75 LEU CA C 58.37 0.30 1 273 75 75 LEU CB C 41.25 0.30 1 274 75 75 LEU N N 123.3 0.05 1 275 76 76 ALA H H 8.680 0.05 1 276 76 76 ALA C C 180.0 0.30 1 277 76 76 ALA CA C 55.16 0.30 1 278 76 76 ALA CB C 18.00 0.30 1 279 76 76 ALA N N 118.3 0.05 1 280 77 77 SER H H 7.977 0.05 1 281 77 77 SER C C 174.9 0.30 1 282 77 77 SER CA C 59.93 0.30 1 283 77 77 SER CB C 63.47 0.30 1 284 77 77 SER N N 112.3 0.05 1 285 78 78 ARG H H 8.027 0.05 1 286 78 78 ARG C C 175.8 0.30 1 287 78 78 ARG CA C 56.35 0.30 1 288 78 78 ARG CB C 29.84 0.30 1 289 78 78 ARG N N 120.4 0.05 1 290 79 79 ALA H H 7.107 0.05 1 291 79 79 ALA C C 177.6 0.30 1 292 79 79 ALA CA C 52.97 0.30 1 293 79 79 ALA CB C 19.02 0.30 1 294 79 79 ALA N N 122.2 0.05 1 295 80 80 ARG H H 7.903 0.05 1 296 80 80 ARG C C 175.8 0.30 1 297 80 80 ARG CA C 55.30 0.30 1 298 80 80 ARG CB C 30.79 0.30 1 299 80 80 ARG N N 118.5 0.05 1 300 81 81 ASP C C 176.5 0.30 1 301 81 81 ASP CA C 56.50 0.30 1 302 81 81 ASP CB C 39.71 0.30 1 303 82 82 ASP H H 8.314 0.05 1 304 82 82 ASP C C 178.0 0.30 1 305 82 82 ASP CA C 56.60 0.30 1 306 82 82 ASP CB C 40.40 0.30 1 307 82 82 ASP N N 120.1 0.05 1 308 83 83 ALA H H 8.195 0.05 1 309 83 83 ALA C C 177.8 0.30 1 310 83 83 ALA CA C 55.16 0.30 1 311 83 83 ALA CB C 17.74 0.30 1 312 83 83 ALA N N 123.6 0.05 1 313 84 84 ALA H H 8.259 0.05 1 314 84 84 ALA C C 178.3 0.30 1 315 84 84 ALA CA C 55.05 0.30 1 316 84 84 ALA CB C 16.70 0.30 1 317 84 84 ALA N N 118.0 0.05 1 318 85 85 ARG H H 8.131 0.05 1 319 85 85 ARG C C 178.5 0.30 1 320 85 85 ARG CA C 59.84 0.30 1 321 85 85 ARG CB C 29.53 0.30 1 322 85 85 ARG N N 117.2 0.05 1 323 86 86 ALA H H 7.843 0.05 1 324 86 86 ALA C C 179.5 0.30 1 325 86 86 ALA CA C 54.94 0.30 1 326 86 86 ALA CB C 17.09 0.30 1 327 86 86 ALA N N 123.2 0.05 1 328 87 87 ASP H H 8.378 0.05 1 329 87 87 ASP C C 178.7 0.30 1 330 87 87 ASP CA C 58.60 0.30 1 331 87 87 ASP CB C 39.62 0.30 1 332 87 87 ASP N N 122.1 0.05 1 333 88 88 LEU H H 7.892 0.05 1 334 88 88 LEU C C 178.4 0.30 1 335 88 88 LEU CA C 58.60 0.30 1 336 88 88 LEU CB C 39.62 0.30 1 337 88 88 LEU N N 119.0 0.05 1 338 89 89 ALA H H 7.489 0.05 1 339 89 89 ALA C C 182.0 0.30 1 340 89 89 ALA CA C 54.82 0.30 1 341 89 89 ALA CB C 17.49 0.30 1 342 89 89 ALA N N 120.6 0.05 1 343 90 90 ASP H H 8.374 0.05 1 344 90 90 ASP C C 177.2 0.30 1 345 90 90 ASP CA C 57.59 0.30 1 346 90 90 ASP CB C 39.84 0.30 1 347 90 90 ASP N N 121.6 0.05 1 348 91 91 LEU H H 7.651 0.05 1 349 91 91 LEU C C 176.5 0.30 1 350 91 91 LEU CA C 54.87 0.30 1 351 91 91 LEU CB C 41.85 0.30 1 352 91 91 LEU N N 115.9 0.05 1 353 92 92 GLY H H 8.052 0.05 1 354 92 92 GLY C C 173.7 0.30 1 355 92 92 GLY CA C 45.65 0.30 1 356 92 92 GLY N N 109.3 0.05 1 357 93 93 HIS H H 8.333 0.05 1 358 93 93 HIS C C 172.2 0.30 1 359 93 93 HIS CA C 53.61 0.30 1 360 93 93 HIS CB C 33.25 0.30 1 361 93 93 HIS N N 123.0 0.05 1 362 96 96 PRO C C 175.1 0.30 1 363 96 96 PRO CA C 62.02 0.30 1 364 96 96 PRO CB C 31.85 0.30 1 365 97 97 GLU H H 8.503 0.05 1 366 97 97 GLU C C 176.6 0.30 1 367 97 97 GLU CA C 56.18 0.30 1 368 97 97 GLU CB C 30.20 0.30 1 369 97 97 GLU N N 119.7 0.05 1 370 98 98 GLY H H 8.550 0.05 1 371 98 98 GLY C C 173.0 0.30 1 372 98 98 GLY CA C 44.35 0.30 1 373 98 98 GLY N N 111.4 0.05 1 374 99 99 ASP H H 8.742 0.05 1 375 99 99 ASP CA C 53.21 0.30 1 376 99 99 ASP CB C 42.78 0.30 1 377 99 99 ASP N N 120.4 0.05 1 378 100 100 GLN C C 176.3 0.30 1 379 100 100 GLN CA C 55.21 0.30 1 380 100 100 GLN CB C 28.63 0.30 1 381 101 101 SER H H 8.788 0.05 1 382 101 101 SER C C 175.2 0.30 1 383 101 101 SER CA C 61.70 0.30 1 384 101 101 SER CB C 63.36 0.30 1 385 101 101 SER N N 116.9 0.05 1 386 102 102 VAL H H 8.384 0.05 1 387 102 102 VAL C C 177.7 0.30 1 388 102 102 VAL CA C 63.88 0.30 1 389 102 102 VAL CB C 32.24 0.30 1 390 102 102 VAL N N 122.9 0.05 1 391 103 103 ARG H H 8.351 0.05 1 392 103 103 ARG CA C 58.08 0.30 1 393 103 103 ARG CB C 30.77 0.30 1 394 103 103 ARG N N 122.1 0.05 1 395 104 104 GLU H H 7.962 0.05 1 396 104 104 GLU C C 175.8 0.30 1 397 104 104 GLU CA C 55.94 0.30 1 398 104 104 GLU CB C 29.04 0.30 1 399 104 104 GLU N N 115.7 0.05 1 400 105 105 ALA H H 7.412 0.05 1 401 105 105 ALA C C 176.7 0.30 1 402 105 105 ALA CA C 52.76 0.30 1 403 105 105 ALA CB C 18.60 0.30 1 404 105 105 ALA N N 123.0 0.05 1 405 106 106 ASP H H 8.423 0.05 1 406 106 106 ASP C C 175.1 0.30 1 407 106 106 ASP CA C 53.48 0.30 1 408 106 106 ASP CB C 39.79 0.30 1 409 106 106 ASP N N 120.7 0.05 1 410 107 107 LEU H H 7.899 0.05 1 411 107 107 LEU C C 177.5 0.30 1 412 107 107 LEU CA C 54.80 0.30 1 413 107 107 LEU CB C 42.90 0.30 1 414 107 107 LEU N N 121.8 0.05 1 415 108 108 SER H H 8.546 0.05 1 416 108 108 SER C C 173.7 0.30 1 417 108 108 SER CA C 58.14 0.30 1 418 108 108 SER CB C 65.07 0.30 1 419 108 108 SER N N 118.9 0.05 1 420 109 109 LEU H H 8.643 0.05 1 421 109 109 LEU C C 178.0 0.30 1 422 109 109 LEU CA C 58.91 0.30 1 423 109 109 LEU CB C 40.93 0.30 1 424 109 109 LEU N N 123.3 0.05 1 425 110 110 ALA H H 8.451 0.05 1 426 110 110 ALA C C 178.5 0.30 1 427 110 110 ALA CA C 55.62 0.30 1 428 110 110 ALA CB C 19.60 0.30 1 429 110 110 ALA N N 117.1 0.05 1 430 111 111 GLU H H 7.501 0.05 1 431 111 111 GLU C C 179.7 0.30 1 432 111 111 GLU CA C 59.31 0.30 1 433 111 111 GLU CB C 30.90 0.30 1 434 111 111 GLU N N 115.3 0.05 1 435 112 112 ALA H H 8.736 0.05 1 436 112 112 ALA C C 179.3 0.30 1 437 112 112 ALA CA C 55.25 0.30 1 438 112 112 ALA CB C 18.84 0.30 1 439 112 112 ALA N N 121.3 0.05 1 440 113 113 LEU H H 8.307 0.05 1 441 113 113 LEU C C 179.1 0.30 1 442 113 113 LEU CA C 58.12 0.30 1 443 113 113 LEU CB C 41.15 0.30 1 444 113 113 LEU N N 116.3 0.05 1 445 114 114 GLY H H 7.800 0.05 1 446 114 114 GLY C C 175.5 0.30 1 447 114 114 GLY CA C 47.85 0.30 1 448 114 114 GLY N N 104.6 0.05 1 449 115 115 TRP H H 7.730 0.05 1 450 115 115 TRP C C 178.8 0.30 1 451 115 115 TRP CA C 61.87 0.30 1 452 115 115 TRP CB C 28.08 0.30 1 453 115 115 TRP N N 122.1 0.05 1 454 116 116 LEU H H 8.533 0.05 1 455 116 116 LEU C C 178.0 0.30 1 456 116 116 LEU CA C 57.56 0.30 1 457 116 116 LEU CB C 41.54 0.30 1 458 116 116 LEU N N 118.2 0.05 1 459 117 117 PHE H H 8.763 0.05 1 460 117 117 PHE C C 177.1 0.30 1 461 117 117 PHE CA C 61.93 0.30 1 462 117 117 PHE CB C 39.15 0.30 1 463 117 117 PHE N N 120.1 0.05 1 464 118 118 VAL H H 7.546 0.05 1 465 118 118 VAL C C 178.4 0.30 1 466 118 118 VAL CA C 66.62 0.30 1 467 118 118 VAL N N 120.3 0.05 1 468 119 119 SER H H 8.491 0.05 1 469 119 119 SER C C 178.6 0.30 1 470 119 119 SER CA C 61.25 0.30 1 471 119 119 SER CB C 63.20 0.30 1 472 119 119 SER N N 114.9 0.05 1 473 120 120 GLU H H 9.454 0.05 1 474 120 120 GLU C C 179.7 0.30 1 475 120 120 GLU CA C 58.58 0.30 1 476 120 120 GLU CB C 28.03 0.30 1 477 120 120 GLU N N 118.4 0.05 1 478 121 121 GLY H H 8.322 0.05 1 479 121 121 GLY N N 111.2 0.05 1 480 122 122 SER C C 174.3 0.30 1 481 122 122 SER CA C 59.15 0.30 1 482 122 122 SER CB C 63.86 0.30 1 483 123 123 LYS H H 8.077 0.05 1 484 123 123 LYS C C 175.8 0.30 1 485 123 123 LYS CA C 62.30 0.30 1 486 123 123 LYS CB C 32.17 0.30 1 487 123 123 LYS N N 121.7 0.05 1 488 130 130 PHE C C 177.0 0.30 1 489 131 131 LYS H H 7.451 0.05 1 490 131 131 LYS C C 179.6 0.30 1 491 131 131 LYS CA C 58.90 0.30 1 492 131 131 LYS CB C 31.60 0.30 1 493 131 131 LYS N N 117.1 0.05 1 494 132 132 LYS H H 7.327 0.05 1 495 132 132 LYS C C 178.5 0.30 1 496 132 132 LYS CA C 58.29 0.30 1 497 132 132 LYS CB C 29.31 0.30 1 498 132 132 LYS N N 119.2 0.05 1 499 133 133 ALA H H 7.974 0.05 1 500 133 133 ALA C C 178.3 0.30 1 501 133 133 ALA CA C 54.12 0.30 1 502 133 133 ALA CB C 16.66 0.30 1 503 133 133 ALA N N 121.9 0.05 1 504 134 134 ALA H H 7.309 0.05 1 505 134 134 ALA C C 181.1 0.30 1 506 134 134 ALA CA C 54.75 0.30 1 507 134 134 ALA CB C 17.38 0.30 1 508 134 134 ALA N N 120.8 0.05 1 509 135 135 ALA H H 7.495 0.05 1 510 135 135 ALA C C 178.5 0.30 1 511 135 135 ALA CA C 54.37 0.30 1 512 135 135 ALA CB C 18.16 0.30 1 513 135 135 ALA N N 120.9 0.05 1 514 136 136 LEU H H 7.451 0.05 1 515 136 136 LEU C C 175.0 0.30 1 516 136 136 LEU CA C 53.78 0.30 1 517 136 136 LEU CB C 41.66 0.30 1 518 136 136 LEU N N 117.0 0.05 1 519 137 137 GLU H H 8.142 0.05 1 520 137 137 GLU C C 173.4 0.30 1 521 137 137 GLU CA C 57.52 0.30 1 522 137 137 GLU CB C 26.20 0.30 1 523 137 137 GLU N N 115.1 0.05 1 524 138 138 LEU H H 6.911 0.05 1 525 138 138 LEU C C 175.7 0.30 1 526 138 138 LEU CA C 53.02 0.30 1 527 138 138 LEU CB C 42.01 0.30 1 528 138 138 LEU N N 116.6 0.05 1 529 139 139 ASP H H 9.207 0.05 1 530 139 139 ASP C C 175.1 0.30 1 531 139 139 ASP CA C 53.93 0.30 1 532 139 139 ASP CB C 40.71 0.30 1 533 139 139 ASP N N 121.1 0.05 1 534 140 140 GLU H H 9.122 0.05 1 535 140 140 GLU C C 176.3 0.30 1 536 140 140 GLU CA C 61.11 0.30 1 537 140 140 GLU CB C 29.64 0.30 1 538 140 140 GLU N N 117.3 0.05 1 539 141 141 ASN H H 7.365 0.05 1 540 141 141 ASN C C 178.3 0.30 1 541 141 141 ASN CA C 58.85 0.30 1 542 141 141 ASN CB C 32.13 0.30 1 543 141 141 ASN N N 122.0 0.05 1 544 142 142 PHE H H 7.331 0.05 1 545 142 142 PHE C C 179.2 0.30 1 546 142 142 PHE CA C 57.56 0.30 1 547 142 142 PHE CB C 40.43 0.30 1 548 142 142 PHE N N 118.7 0.05 1 549 146 146 HIS C C 174.6 0.30 1 550 147 147 LEU H H 7.182 0.05 1 551 147 147 LEU C C 174.9 0.30 1 552 147 147 LEU CA C 53.59 0.30 1 553 147 147 LEU CB C 43.40 0.30 1 554 147 147 LEU N N 120.1 0.05 1 555 148 148 ALA H H 7.163 0.05 1 556 148 148 ALA C C 176.7 0.30 1 557 148 148 ALA CA C 52.03 0.30 1 558 148 148 ALA CB C 19.65 0.30 1 559 148 148 ALA N N 122.6 0.05 1 560 149 149 GLU H H 8.314 0.05 1 561 149 149 GLU C C 174.2 0.30 1 562 149 149 GLU CA C 54.75 0.30 1 563 149 149 GLU CB C 31.42 0.30 1 564 151 151 GLU C C 176.8 0.30 1 565 151 151 GLU CA C 56.83 0.30 1 566 151 151 GLU CB C 26.31 0.30 1 567 152 152 GLY C C 174.8 0.30 1 568 152 152 GLY CA C 45.46 0.30 1 569 153 153 GLY H H 8.127 0.05 1 570 153 153 GLY CA C 44.36 0.30 1 571 153 153 GLY N N 107.8 0.05 1 572 155 155 ALA C C 180.0 0.30 1 573 155 155 ALA CA C 55.57 0.30 1 574 155 155 ALA CB C 17.59 0.30 1 575 156 156 GLN H H 8.897 0.05 1 576 156 156 GLN C C 178.6 0.30 1 577 156 156 GLN CA C 58.77 0.30 1 578 156 156 GLN CB C 27.55 0.30 1 579 156 156 GLN N N 118.8 0.05 1 580 157 157 GLY H H 7.961 0.05 1 581 157 157 GLY C C 176.4 0.30 1 582 157 157 GLY CA C 47.02 0.30 1 583 157 157 GLY N N 107.5 0.05 1 584 158 158 TRP H H 7.918 0.05 1 585 158 158 TRP C C 176.5 0.30 1 586 158 158 TRP CA C 59.25 0.30 1 587 158 158 TRP CB C 30.62 0.30 1 588 158 158 TRP N N 124.6 0.05 1 589 159 159 LYS H H 8.541 0.05 1 590 159 159 LYS C C 179.5 0.30 1 591 159 159 LYS CA C 59.69 0.30 1 592 159 159 LYS CB C 32.04 0.30 1 593 159 159 LYS N N 118.2 0.05 1 594 160 160 SER H H 8.298 0.05 1 595 160 160 SER C C 175.9 0.30 1 596 160 160 SER CA C 60.74 0.30 1 597 160 160 SER CB C 62.83 0.30 1 598 160 160 SER N N 113.1 0.05 1 599 161 161 PHE H H 7.572 0.05 1 600 161 161 PHE C C 176.4 0.30 1 601 161 161 PHE CA C 61.51 0.30 1 602 161 161 PHE CB C 39.22 0.30 1 603 161 161 PHE N N 123.5 0.05 1 604 162 162 VAL H H 8.682 0.05 1 605 162 162 VAL C C 176.2 0.30 1 606 162 162 VAL CA C 65.44 0.30 1 607 162 162 VAL CB C 30.77 0.30 1 608 162 162 VAL N N 118.5 0.05 1 609 163 163 ALA H H 7.655 0.05 1 610 163 163 ALA C C 181.0 0.30 1 611 163 163 ALA CA C 54.80 0.30 1 612 163 163 ALA CB C 17.82 0.30 1 613 163 163 ALA N N 120.4 0.05 1 614 164 164 ILE H H 7.051 0.05 1 615 164 164 ILE C C 178.6 0.30 1 616 164 164 ILE CA C 63.51 0.30 1 617 164 164 ILE CB C 37.26 0.30 1 618 164 164 ILE N N 117.5 0.05 1 619 165 165 LEU H H 8.168 0.05 1 620 165 165 LEU C C 178.0 0.30 1 621 165 165 LEU CA C 58.00 0.30 1 622 165 165 LEU CB C 41.68 0.30 1 623 165 165 LEU N N 121.2 0.05 1 624 166 166 ASP H H 8.849 0.05 1 625 166 166 ASP C C 178.0 0.30 1 626 166 166 ASP CA C 56.53 0.30 1 627 166 166 ASP CB C 39.85 0.30 1 628 166 166 ASP N N 116.3 0.05 1 629 167 167 GLY H H 7.644 0.05 1 630 167 167 GLY C C 174.3 0.30 1 631 167 167 GLY CA C 45.04 0.30 1 632 167 167 GLY N N 106.9 0.05 1 633 168 168 ILE H H 7.005 0.05 1 634 168 168 ILE C C 175.6 0.30 1 635 168 168 ILE CA C 62.18 0.30 1 636 168 168 ILE CB C 39.04 0.30 1 637 168 168 ILE N N 120.6 0.05 1 638 169 169 GLU H H 8.769 0.05 1 639 169 169 GLU C C 174.3 0.30 1 640 169 169 GLU CA C 55.83 0.30 1 641 169 169 GLU CB C 29.43 0.30 1 642 169 169 GLU N N 128.3 0.05 1 643 170 170 LEU H H 7.926 0.05 1 644 170 170 LEU C C 176.7 0.30 1 645 170 170 LEU CA C 53.19 0.30 1 646 170 170 LEU CB C 43.88 0.30 1 647 170 170 LEU N N 124.8 0.05 1 648 171 171 ASN H H 9.602 0.05 1 649 171 171 ASN C C 175.0 0.30 1 650 171 171 ASN CA C 52.05 0.30 1 651 171 171 ASN CB C 38.10 0.30 1 652 171 171 ASN N N 121.3 0.05 1 653 172 172 GLU H H 8.536 0.05 1 654 172 172 GLU C C 178.8 0.30 1 655 172 172 GLU CA C 60.38 0.30 1 656 172 172 GLU CB C 29.31 0.30 1 657 172 172 GLU N N 116.9 0.05 1 658 173 173 GLU H H 8.172 0.05 1 659 173 173 GLU C C 179.0 0.30 1 660 173 173 GLU CA C 58.48 0.30 1 661 173 173 GLU CB C 28.81 0.30 1 662 173 173 GLU N N 121.2 0.05 1 663 174 174 GLU H H 8.680 0.05 1 664 174 174 GLU C C 178.5 0.30 1 665 174 174 GLU CA C 58.73 0.30 1 666 174 174 GLU CB C 30.86 0.30 1 667 174 174 GLU N N 120.5 0.05 1 668 175 175 GLU H H 8.720 0.05 1 669 175 175 GLU C C 180.1 0.30 1 670 175 175 GLU CA C 59.09 0.30 1 671 175 175 GLU CB C 28.69 0.30 1 672 175 175 GLU N N 119.3 0.05 1 673 176 176 ARG H H 7.581 0.05 1 674 176 176 ARG C C 179.7 0.30 1 675 176 176 ARG CA C 59.39 0.30 1 676 176 176 ARG CB C 29.65 0.30 1 677 176 176 ARG N N 119.2 0.05 1 678 177 177 LEU H H 8.194 0.05 1 679 177 177 LEU C C 178.4 0.30 1 680 177 177 LEU CA C 57.58 0.30 1 681 177 177 LEU CB C 41.73 0.30 1 682 177 177 LEU N N 122.6 0.05 1 683 178 178 ALA H H 8.402 0.05 1 684 178 178 ALA C C 179.2 0.30 1 685 178 178 ALA CA C 55.45 0.30 1 686 178 178 ALA CB C 16.46 0.30 1 687 178 178 ALA N N 123.9 0.05 1 688 179 179 ALA H H 7.460 0.05 1 689 179 179 ALA C C 179.6 0.30 1 690 179 179 ALA CA C 55.05 0.30 1 691 179 179 ALA CB C 17.87 0.30 1 692 179 179 ALA N N 118.9 0.05 1 693 180 180 LYS H H 8.234 0.05 1 694 180 180 LYS C C 177.9 0.30 1 695 180 180 LYS CA C 59.39 0.30 1 696 180 180 LYS CB C 32.61 0.30 1 697 180 180 LYS N N 122.2 0.05 1 698 181 181 GLY H H 9.040 0.05 1 699 181 181 GLY C C 174.8 0.30 1 700 181 181 GLY CA C 47.15 0.30 1 701 181 181 GLY N N 106.8 0.05 1 702 182 182 ALA H H 7.884 0.05 1 703 182 182 ALA C C 178.4 0.30 1 704 182 182 ALA CA C 54.22 0.30 1 705 182 182 ALA CB C 18.40 0.30 1 706 182 182 ALA N N 121.2 0.05 1 707 183 183 SER H H 8.059 0.05 1 708 183 183 SER C C 176.2 0.30 1 709 183 183 SER CA C 62.52 0.30 1 710 183 183 SER N N 113.7 0.05 1 711 184 184 ASP H H 9.208 0.05 1 712 184 184 ASP C C 178.3 0.30 1 713 184 184 ASP CA C 56.78 0.30 1 714 184 184 ASP CB C 39.15 0.30 1 715 184 184 ASP N N 121.5 0.05 1 716 185 185 ALA H H 7.932 0.05 1 717 185 185 ALA C C 179.2 0.30 1 718 185 185 ALA CA C 54.71 0.30 1 719 185 185 ALA CB C 18.08 0.30 1 720 185 185 ALA N N 126.0 0.05 1 721 186 186 PHE C C 178.8 0.30 1 722 186 186 PHE CA C 62.93 0.30 1 723 187 187 ASN H H 8.194 0.05 1 724 187 187 ASN C C 177.4 0.30 1 725 187 187 ASN CA C 55.79 0.30 1 726 187 187 ASN CB C 37.67 0.30 1 727 187 187 ASN N N 117.2 0.05 1 728 188 188 ARG H H 8.775 0.05 1 729 188 188 ARG C C 177.2 0.30 1 730 188 188 ARG CA C 57.75 0.30 1 731 188 188 ARG CB C 30.26 0.30 1 732 188 188 ARG N N 122.1 0.05 1 733 189 189 PHE H H 8.393 0.05 1 734 189 189 PHE C C 177.7 0.30 1 735 189 189 PHE CA C 60.42 0.30 1 736 189 189 PHE N N 120.1 0.05 1 737 190 190 GLY H H 8.050 0.05 1 738 190 190 GLY C C 174.8 0.30 1 739 190 190 GLY CA C 48.09 0.30 1 740 190 190 GLY N N 104.0 0.05 1 741 191 191 ASP H H 8.236 0.05 1 742 191 191 ASP C C 179.7 0.30 1 743 191 191 ASP CA C 57.40 0.30 1 744 191 191 ASP CB C 40.52 0.30 1 745 192 192 LEU H H 8.572 0.05 1 746 192 192 LEU C C 178.2 0.30 1 747 192 192 LEU CA C 57.88 0.30 1 748 192 192 LEU CB C 41.52 0.30 1 749 192 192 LEU N N 121.6 0.05 1 750 193 193 LEU H H 8.183 0.05 1 751 193 193 LEU C C 178.8 0.30 1 752 193 193 LEU CA C 57.42 0.30 1 753 193 193 LEU CB C 42.15 0.30 1 754 193 193 LEU N N 119.9 0.05 1 755 194 194 GLU H H 8.073 0.05 1 756 194 194 GLU C C 179.4 0.30 1 757 194 194 GLU CA C 58.87 0.30 1 758 194 194 GLU CB C 28.70 0.30 1 759 194 194 GLU N N 116.3 0.05 1 760 195 195 ARG H H 7.893 0.05 1 761 195 195 ARG C C 179.6 0.30 1 762 195 195 ARG CA C 59.20 0.30 1 763 195 195 ARG CB C 29.87 0.30 1 764 195 195 ARG N N 118.2 0.05 1 765 196 196 THR H H 9.013 0.05 1 766 196 196 THR C C 177.3 0.30 1 767 196 196 THR CA C 64.77 0.30 1 768 196 196 THR CB C 67.96 0.30 1 769 196 196 THR N N 111.2 0.05 1 770 197 197 PHE H H 8.024 0.05 1 771 197 197 PHE C C 174.0 0.30 1 772 197 197 PHE CA C 60.28 0.30 1 773 197 197 PHE CB C 38.16 0.30 1 774 197 197 PHE N N 119.9 0.05 1 775 198 198 ALA H H 7.166 0.05 1 776 198 198 ALA C C 182.7 0.30 1 777 198 198 ALA CA C 54.84 0.30 1 778 198 198 ALA CB C 19.10 0.30 1 779 198 198 ALA N N 129.5 0.05 1 stop_ save_