data_19720 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR backbone assignment of WT apo-HasAp from Pseudomonas aeruginosa ; _BMRB_accession_number 19720 _BMRB_flat_file_name bmr19720.str _Entry_type original _Submission_date 2014-01-07 _Accession_date 2014-01-09 _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 Yao Huili . . 2 Rivera Mario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 "13C chemical shifts" 173 "15N chemical shifts" 164 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19721 'NMR backbone assignment of Y75A apo-HasAp from Pseudomonas aeruginosa' 19722 'NMR backbone assignment of H83A apo-HasAp from Pseudomonas aeruginosa' stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24625274 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Ritesh . . 2 Matsumura Hirotoshi . . 3 Lovell Scott . . 4 Yao Huili . . 5 Rodriguez Juan C. . 6 Battaile Kevin P. . 7 Moenne-Loccoz Pierre . . 8 Rivera Mario . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2112 _Page_last 2125 _Year 2014 _Details . loop_ _Keyword 'heme binding protein' hemophore stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WT apo HasAp' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WT apo HasAp' $WT_apo-HasAp 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_WT_apo-HasAp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WT_apo-HasAp _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; MSISISYSTTYSGWTVADYL ADWSAYFGDVNHRPGQVVDG SNTGGFNPGPFDGSQYALKS TASDAAFIAGGDLHYTLFSN PSHTLWGKLDSIALGDTLTG GASSGGYALDSQEVSFSNLG LDSPIAQGRDGTVHKVVYGL MSGDSSALQGQIDALLKAVD PSLSINSTFDQLAAAGVAHA TPAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 ILE 4 4 SER 5 5 ILE 6 6 SER 7 7 TYR 8 8 SER 9 9 THR 10 10 THR 11 11 TYR 12 12 SER 13 13 GLY 14 14 TRP 15 15 THR 16 16 VAL 17 17 ALA 18 18 ASP 19 19 TYR 20 20 LEU 21 21 ALA 22 22 ASP 23 23 TRP 24 24 SER 25 25 ALA 26 26 TYR 27 27 PHE 28 28 GLY 29 29 ASP 30 30 VAL 31 31 ASN 32 32 HIS 33 33 ARG 34 34 PRO 35 35 GLY 36 36 GLN 37 37 VAL 38 38 VAL 39 39 ASP 40 40 GLY 41 41 SER 42 42 ASN 43 43 THR 44 44 GLY 45 45 GLY 46 46 PHE 47 47 ASN 48 48 PRO 49 49 GLY 50 50 PRO 51 51 PHE 52 52 ASP 53 53 GLY 54 54 SER 55 55 GLN 56 56 TYR 57 57 ALA 58 58 LEU 59 59 LYS 60 60 SER 61 61 THR 62 62 ALA 63 63 SER 64 64 ASP 65 65 ALA 66 66 ALA 67 67 PHE 68 68 ILE 69 69 ALA 70 70 GLY 71 71 GLY 72 72 ASP 73 73 LEU 74 74 HIS 75 75 TYR 76 76 THR 77 77 LEU 78 78 PHE 79 79 SER 80 80 ASN 81 81 PRO 82 82 SER 83 83 HIS 84 84 THR 85 85 LEU 86 86 TRP 87 87 GLY 88 88 LYS 89 89 LEU 90 90 ASP 91 91 SER 92 92 ILE 93 93 ALA 94 94 LEU 95 95 GLY 96 96 ASP 97 97 THR 98 98 LEU 99 99 THR 100 100 GLY 101 101 GLY 102 102 ALA 103 103 SER 104 104 SER 105 105 GLY 106 106 GLY 107 107 TYR 108 108 ALA 109 109 LEU 110 110 ASP 111 111 SER 112 112 GLN 113 113 GLU 114 114 VAL 115 115 SER 116 116 PHE 117 117 SER 118 118 ASN 119 119 LEU 120 120 GLY 121 121 LEU 122 122 ASP 123 123 SER 124 124 PRO 125 125 ILE 126 126 ALA 127 127 GLN 128 128 GLY 129 129 ARG 130 130 ASP 131 131 GLY 132 132 THR 133 133 VAL 134 134 HIS 135 135 LYS 136 136 VAL 137 137 VAL 138 138 TYR 139 139 GLY 140 140 LEU 141 141 MET 142 142 SER 143 143 GLY 144 144 ASP 145 145 SER 146 146 SER 147 147 ALA 148 148 LEU 149 149 GLN 150 150 GLY 151 151 GLN 152 152 ILE 153 153 ASP 154 154 ALA 155 155 LEU 156 156 LEU 157 157 LYS 158 158 ALA 159 159 VAL 160 160 ASP 161 161 PRO 162 162 SER 163 163 LEU 164 164 SER 165 165 ILE 166 166 ASN 167 167 SER 168 168 THR 169 169 PHE 170 170 ASP 171 171 GLN 172 172 LEU 173 173 ALA 174 174 ALA 175 175 ALA 176 176 GLY 177 177 VAL 178 178 ALA 179 179 HIS 180 180 ALA 181 181 THR 182 182 PRO 183 183 ALA 184 184 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 BMRB 15962 HasAp_truncated_polypeptide 100.00 184 100.00 100.00 1.56e-125 BMRB 15963 HasAp_Full-length_polypeptide 100.00 205 100.00 100.00 1.53e-125 BMRB 19721 Y75A_apo-HasAp 100.00 184 99.46 99.46 2.35e-124 BMRB 19722 H83A_apo-HasAp 100.00 184 99.46 99.46 3.30e-124 PDB 3ELL "Structure Of The Hemophore From Pseudomonas Aeruginosa (Hasap)" 100.00 184 100.00 100.00 1.56e-125 PDB 3MOK "Structure Of Apo Hasap From Pseudomonas Aeruginosa To 1.55a Resolution" 100.00 184 100.00 100.00 1.56e-125 PDB 3MOL "Structure Of Dimeric Holo Hasap H32a Mutant From Pseudomonas Aeruginosa To 1.20a Resolution" 100.00 184 99.46 99.46 3.30e-124 PDB 3MOM "Structure Of Holo Hasap H32a Mutant Complexed With Imidazole From Pseudomonas Aeruginosa To 2.25a Resolution" 100.00 184 99.46 99.46 3.30e-124 PDB 3W8M "Crystal Structure Of Hasap With Iron Salophen" 100.00 186 100.00 100.00 1.64e-125 PDB 3W8O "Crystal Structure Of Hasap With Iron Phthalocyanine" 100.00 186 100.00 100.00 1.64e-125 PDB 3WAH "Crystal Structure Of Hasap With Iron Mesoporphyrinix" 100.00 186 100.00 100.00 1.64e-125 PDB 4O6Q "0.95a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (y75a Mutant)" 100.00 184 99.46 99.46 2.35e-124 PDB 4O6S "1.32a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Zinc Bound)" 100.00 184 99.46 99.46 3.30e-124 PDB 4O6T "1.25a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Ph 5.4)" 100.00 184 99.46 99.46 3.30e-124 PDB 4O6U "0.89a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant)" 100.00 184 99.46 99.46 3.30e-124 DBJ BAK91367 "heme acquisition protein [Pseudomonas aeruginosa NCGM2.S1]" 100.00 205 100.00 100.00 1.90e-125 DBJ BAP21966 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 100.00 100.00 1.90e-125 DBJ BAP49596 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 100.00 100.00 1.90e-125 DBJ BAQ38483 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 100.00 100.00 1.90e-125 DBJ BAR66548 "hemophore HasA [Pseudomonas aeruginosa]" 100.00 205 100.00 100.00 1.90e-125 EMBL CAA76520 "HasAp [Pseudomonas aeruginosa PAO1]" 100.00 205 100.00 100.00 1.53e-125 EMBL CAW26382 "heme acquisition protein HasAp [Pseudomonas aeruginosa LESB58]" 100.00 205 100.00 100.00 1.90e-125 EMBL CCQ88896 "Hemophore HasA [Pseudomonas aeruginosa 18A]" 100.00 205 100.00 100.00 1.90e-125 EMBL CDH69922 "hypothetical protein P38_1623 [Pseudomonas aeruginosa MH38]" 100.00 205 100.00 100.00 1.90e-125 EMBL CDH76002 "hypothetical protein PAMH27_1585 [Pseudomonas aeruginosa MH27]" 100.00 205 100.00 100.00 1.90e-125 GB AAG06795 "heme acquisition protein HasAp [Pseudomonas aeruginosa PAO1]" 100.00 205 100.00 100.00 1.53e-125 GB AAT49927 "PA3407, partial [synthetic construct]" 100.00 206 100.00 100.00 1.69e-125 GB ABJ12662 "heme acquisition protein HasAp [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 205 100.00 100.00 1.53e-125 GB ABR84528 "heme acquisition protein HasAp [Pseudomonas aeruginosa PA7]" 100.00 205 98.91 99.46 3.26e-124 GB AEO74046 "heme acquisition protein HasAp [Pseudomonas aeruginosa M18]" 100.00 205 100.00 100.00 1.90e-125 REF NP_252097 "heme acquisition protein HasA [Pseudomonas aeruginosa PAO1]" 100.00 205 100.00 100.00 1.53e-125 REF WP_003091842 "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" 100.00 205 100.00 100.00 1.90e-125 REF WP_003115011 "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" 100.00 205 100.00 100.00 1.53e-125 REF WP_003124283 "MULTISPECIES: heme acquisition protein HasAp [Pseudomonas]" 100.00 203 100.00 100.00 1.71e-125 REF WP_003153113 "heme acquisition protein HasAp [Pseudomonas aeruginosa]" 100.00 205 98.91 99.46 3.26e-124 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WT_apo-HasAp 'Pseudomonas aeruginosa' 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 $WT_apo-HasAp 'recombinant technology' 'E. coli' Escherichia coli . 'pET 11a' 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 $WT_apo-HasAp 2.5 mM '[U-99% 13C; U-99% 15N]' H2O 95 % . D2O 5 % . HPO4- 20 mM . 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 0.12 . M pH 7.0 . pH pressure 1 . atm temperature 305 . 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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' 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 'WT apo HasAp' _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 SER CA C 57.52 . . 2 3 3 ILE H H 8.52 . . 3 3 3 ILE CA C 61.44 . . 4 3 3 ILE N N 121.98 . . 5 4 4 SER H H 8.03 . . 6 4 4 SER N N 118.36 . . 7 5 5 ILE H H 8.65 . . 8 5 5 ILE CA C 59.92 . . 9 5 5 ILE N N 127.18 . . 10 6 6 SER H H 8.81 . . 11 6 6 SER CA C 56.29 . . 12 6 6 SER N N 124.28 . . 13 7 7 TYR H H 7.89 . . 14 7 7 TYR CA C 54.66 . . 15 7 7 TYR N N 120.15 . . 16 9 9 THR H H 8.43 . . 17 9 9 THR CA C 65.44 . . 18 9 9 THR N N 118.75 . . 19 14 14 TRP H H 8.68 . . 20 14 14 TRP CA C 57.03 . . 21 14 14 TRP N N 122.88 . . 22 15 15 THR H H 8.76 . . 23 15 15 THR CA C 60.03 . . 24 15 15 THR N N 109.08 . . 25 16 16 VAL H H 7.26 . . 26 16 16 VAL CA C 66.35 . . 27 16 16 VAL N N 120.1 . . 28 17 17 ALA H H 8.49 . . 29 17 17 ALA CA C 55.39 . . 30 17 17 ALA N N 119.73 . . 31 18 18 ASP H H 8.38 . . 32 18 18 ASP CA C 57.38 . . 33 18 18 ASP N N 119.56 . . 34 19 19 TYR H H 8.82 . . 35 19 19 TYR CA C 63.35 . . 36 19 19 TYR N N 122.74 . . 37 20 20 LEU H H 8.75 . . 38 20 20 LEU CA C 58.31 . . 39 20 20 LEU N N 119.35 . . 40 21 21 ALA H H 8.16 . . 41 21 21 ALA CA C 55.02 . . 42 21 21 ALA N N 120.11 . . 43 22 22 ASP H H 7.83 . . 44 22 22 ASP CA C 58.52 . . 45 22 22 ASP N N 122.32 . . 46 23 23 TRP H H 8.7 . . 47 23 23 TRP CA C 63.57 . . 48 23 23 TRP N N 119.81 . . 49 24 24 SER H H 8.76 . . 50 24 24 SER CA C 63.54 . . 51 24 24 SER N N 114.36 . . 52 25 25 ALA H H 7.88 . . 53 25 25 ALA CA C 54.82 . . 54 25 25 ALA N N 125.69 . . 55 26 26 TYR H H 8.16 . . 56 26 26 TYR CA C 57 . . 57 26 26 TYR N N 120.89 . . 58 27 27 PHE H H 8.69 . . 59 27 27 PHE CA C 60.93 . . 60 27 27 PHE N N 122.72 . . 61 28 28 GLY H H 7.35 . . 62 28 28 GLY CA C 46.28 . . 63 28 28 GLY N N 102.41 . . 64 29 29 ASP H H 7.52 . . 65 29 29 ASP CA C 54.57 . . 66 29 29 ASP N N 119.32 . . 67 30 30 VAL H H 7.6 . . 68 30 30 VAL CA C 63.83 . . 69 30 30 VAL N N 128.01 . . 70 31 31 ASN H H 8.04 . . 71 31 31 ASN CA C 54.67 . . 72 31 31 ASN N N 115.4 . . 73 32 32 HIS H H 8.28 . . 74 32 32 HIS CA C 59.67 . . 75 32 32 HIS N N 118.57 . . 76 33 33 ARG H H 7.3 . . 77 33 33 ARG CA C 52.91 . . 78 33 33 ARG N N 115.31 . . 79 34 34 PRO CA C 63.66 . . 80 35 35 GLY H H 8.61 . . 81 35 35 GLY CA C 45.43 . . 82 35 35 GLY N N 111.72 . . 83 36 36 GLN H H 7.88 . . 84 36 36 GLN CA C 55.05 . . 85 36 36 GLN N N 118.66 . . 86 37 37 VAL H H 8.38 . . 87 37 37 VAL CA C 60.16 . . 88 37 37 VAL N N 117.54 . . 89 38 38 VAL H H 8.45 . . 90 38 38 VAL CA C 61.72 . . 91 38 38 VAL N N 124.92 . . 92 39 39 ASP H H 10.74 . . 93 39 39 ASP CA C 53.99 . . 94 39 39 ASP N N 131.5 . . 95 40 40 GLY H H 9.69 . . 96 40 40 GLY CA C 46.4 . . 97 40 40 GLY N N 113.58 . . 98 41 41 SER H H 8.46 . . 99 41 41 SER CA C 58.65 . . 100 41 41 SER N N 117.49 . . 101 42 42 ASN H H 7.93 . . 102 42 42 ASN CA C 52.47 . . 103 42 42 ASN N N 121.52 . . 104 43 43 THR H H 8.4 . . 105 43 43 THR CA C 61.97 . . 106 43 43 THR N N 114.58 . . 107 44 44 GLY H H 7.91 . . 108 44 44 GLY CA C 44.95 . . 109 44 44 GLY N N 109.17 . . 110 45 45 GLY H H 8.21 . . 111 45 45 GLY CA C 44.21 . . 112 45 45 GLY N N 108.42 . . 113 46 46 PHE H H 8.72 . . 114 46 46 PHE CA C 58.46 . . 115 46 46 PHE N N 116.14 . . 116 48 48 PRO CA C 65.52 . . 117 49 49 GLY H H 7.9 . . 118 49 49 GLY CA C 46.36 . . 119 49 49 GLY N N 105.82 . . 120 50 50 PRO CA C 64.27 . . 121 51 51 PHE H H 8.7 . . 122 51 51 PHE CA C 56.32 . . 123 51 51 PHE N N 116.49 . . 124 52 52 ASP H H 6.56 . . 125 52 52 ASP CA C 52 . . 126 52 52 ASP N N 113.33 . . 127 53 53 GLY H H 8.54 . . 128 53 53 GLY CA C 47.64 . . 129 53 53 GLY N N 106.79 . . 130 54 54 SER H H 8.6 . . 131 54 54 SER CA C 58.15 . . 132 54 54 SER N N 114.17 . . 133 55 55 GLN H H 7.97 . . 134 55 55 GLN CA C 54.16 . . 135 55 55 GLN N N 116.78 . . 136 56 56 TYR H H 9.12 . . 137 56 56 TYR CA C 57.72 . . 138 56 56 TYR N N 121.85 . . 139 57 57 ALA H H 7.56 . . 140 57 57 ALA CA C 48.83 . . 141 57 57 ALA N N 130.7 . . 142 58 58 LEU H H 7.11 . . 143 58 58 LEU CA C 54.76 . . 144 58 58 LEU N N 120.04 . . 145 59 59 LYS H H 7.2 . . 146 59 59 LYS CA C 53.21 . . 147 59 59 LYS N N 124.48 . . 148 60 60 SER H H 8.26 . . 149 60 60 SER CA C 58 . . 150 60 60 SER N N 119.34 . . 151 61 61 THR H H 8.04 . . 152 61 61 THR CA C 62.6 . . 153 61 61 THR N N 113.5 . . 154 62 62 ALA H H 8.55 . . 155 62 62 ALA CA C 52.32 . . 156 62 62 ALA N N 126.68 . . 157 63 63 SER H H 7.59 . . 158 63 63 SER CA C 56.33 . . 159 63 63 SER N N 112.18 . . 160 64 64 ASP H H 9.28 . . 161 64 64 ASP CA C 54.18 . . 162 64 64 ASP N N 116.05 . . 163 65 65 ALA H H 7.36 . . 164 65 65 ALA CA C 53.48 . . 165 65 65 ALA N N 123.3 . . 166 66 66 ALA H H 9.06 . . 167 66 66 ALA CA C 51.3 . . 168 66 66 ALA N N 121.55 . . 169 67 67 PHE H H 8.46 . . 170 67 67 PHE CA C 55.31 . . 171 67 67 PHE N N 114.69 . . 172 68 68 ILE H H 8.97 . . 173 68 68 ILE CA C 61.11 . . 174 68 68 ILE N N 115.4 . . 175 69 69 ALA H H 10.09 . . 176 69 69 ALA CA C 50.24 . . 177 69 69 ALA N N 135.37 . . 178 70 70 GLY H H 9.29 . . 179 70 70 GLY CA C 43.66 . . 180 70 70 GLY N N 110.8 . . 181 71 71 GLY H H 8.52 . . 182 71 71 GLY CA C 46.56 . . 183 71 71 GLY N N 111.54 . . 184 72 72 ASP H H 9.43 . . 185 72 72 ASP CA C 54.45 . . 186 72 72 ASP N N 129.27 . . 187 73 73 LEU H H 8.35 . . 188 73 73 LEU CA C 54.29 . . 189 73 73 LEU N N 122.94 . . 190 74 74 HIS H H 8.17 . . 191 74 74 HIS CA C 54.56 . . 192 74 74 HIS N N 117.28 . . 193 75 75 TYR H H 8.63 . . 194 75 75 TYR CA C 55.56 . . 195 75 75 TYR N N 121.88 . . 196 76 76 THR H H 8.72 . . 197 76 76 THR CA C 63.09 . . 198 76 76 THR N N 117.24 . . 199 79 79 SER H H 7.68 . . 200 79 79 SER CA C 65.61 . . 201 79 79 SER N N 120.1 . . 202 80 80 ASN H H 7.77 . . 203 80 80 ASN CA C 58.27 . . 204 80 80 ASN N N 117.5 . . 205 81 81 PRO CA C 62.13 . . 206 82 82 SER H H 8.58 . . 207 82 82 SER CA C 59.3 . . 208 82 82 SER N N 123.9 . . 209 83 83 HIS H H 8.97 . . 210 83 83 HIS CA C 57.94 . . 211 83 83 HIS N N 119.6 . . 212 84 84 THR H H 8.01 . . 213 84 84 THR CA C 62.99 . . 214 84 84 THR N N 113.89 . . 215 85 85 LEU H H 11.32 . . 216 85 85 LEU CA C 54 . . 217 85 85 LEU N N 136.1 . . 218 86 86 TRP H H 9.33 . . 219 86 86 TRP CA C 55.45 . . 220 86 86 TRP N N 122.74 . . 221 87 87 GLY H H 8.28 . . 222 87 87 GLY CA C 43.59 . . 223 87 87 GLY N N 105.84 . . 224 88 88 LYS H H 8.4 . . 225 88 88 LYS CA C 54.91 . . 226 88 88 LYS N N 121.06 . . 227 89 89 LEU H H 8.76 . . 228 89 89 LEU CA C 53.65 . . 229 89 89 LEU N N 126.56 . . 230 90 90 ASP H H 9.3 . . 231 90 90 ASP CA C 55.11 . . 232 90 90 ASP N N 124.9 . . 233 91 91 SER H H 8.47 . . 234 91 91 SER CA C 56.77 . . 235 91 91 SER N N 111.28 . . 236 92 92 ILE H H 9.03 . . 237 92 92 ILE CA C 58.95 . . 238 92 92 ILE N N 120.22 . . 239 93 93 ALA H H 8.98 . . 240 93 93 ALA CA C 50.61 . . 241 93 93 ALA N N 130.88 . . 242 94 94 LEU H H 8.88 . . 243 94 94 LEU CA C 53.83 . . 244 94 94 LEU N N 121.33 . . 245 95 95 GLY H H 8.58 . . 246 95 95 GLY CA C 47.65 . . 247 95 95 GLY N N 108.36 . . 248 96 96 ASP H H 8.89 . . 249 96 96 ASP CA C 54.38 . . 250 96 96 ASP N N 127.33 . . 251 97 97 THR H H 8.99 . . 252 97 97 THR CA C 68.53 . . 253 97 97 THR N N 114.94 . . 254 98 98 LEU H H 7.82 . . 255 98 98 LEU CA C 54.22 . . 256 98 98 LEU N N 126.84 . . 257 99 99 THR H H 9.04 . . 258 99 99 THR CA C 59.88 . . 259 99 99 THR N N 116.04 . . 260 100 100 GLY H H 8.21 . . 261 100 100 GLY CA C 45.22 . . 262 100 100 GLY N N 107.22 . . 263 101 101 GLY H H 6.64 . . 264 101 101 GLY CA C 43.62 . . 265 101 101 GLY N N 106.55 . . 266 102 102 ALA H H 8.51 . . 267 102 102 ALA CA C 55.13 . . 268 102 102 ALA N N 123.3 . . 269 103 103 SER CA C 59.59 . . 270 104 104 SER H H 7.34 . . 271 104 104 SER CA C 57.66 . . 272 104 104 SER N N 114.79 . . 273 105 105 GLY H H 7.89 . . 274 105 105 GLY CA C 45.37 . . 275 105 105 GLY N N 109.04 . . 276 106 106 GLY H H 7.59 . . 277 106 106 GLY CA C 43.93 . . 278 106 106 GLY N N 107.43 . . 279 107 107 TYR H H 9.37 . . 280 107 107 TYR CA C 59.2 . . 281 107 107 TYR N N 121.16 . . 282 108 108 ALA H H 8.63 . . 283 108 108 ALA CA C 51.29 . . 284 108 108 ALA N N 123.75 . . 285 109 109 LEU H H 8.2 . . 286 109 109 LEU CA C 52.87 . . 287 109 109 LEU N N 120.01 . . 288 110 110 ASP H H 9.18 . . 289 110 110 ASP CA C 57.03 . . 290 110 110 ASP N N 125.02 . . 291 111 111 SER H H 7.73 . . 292 111 111 SER CA C 55.82 . . 293 111 111 SER N N 110.24 . . 294 112 112 GLN H H 8.95 . . 295 112 112 GLN CA C 56.44 . . 296 112 112 GLN N N 127.87 . . 297 113 113 GLU H H 8.63 . . 298 113 113 GLU CA C 58.69 . . 299 113 113 GLU N N 129.79 . . 300 114 114 VAL H H 7.24 . . 301 114 114 VAL CA C 60.32 . . 302 114 114 VAL N N 115.61 . . 303 115 115 SER H H 8.65 . . 304 115 115 SER CA C 56.26 . . 305 115 115 SER N N 117.68 . . 306 116 116 PHE H H 9.27 . . 307 116 116 PHE CA C 56.05 . . 308 116 116 PHE N N 123.25 . . 309 117 117 SER H H 9.44 . . 310 117 117 SER CA C 57.62 . . 311 117 117 SER N N 118.16 . . 312 118 118 ASN H H 8.22 . . 313 118 118 ASN CA C 53.78 . . 314 118 118 ASN N N 118.08 . . 315 119 119 LEU H H 8.8 . . 316 119 119 LEU CA C 57.19 . . 317 119 119 LEU N N 115.18 . . 318 120 120 GLY H H 8.64 . . 319 120 120 GLY CA C 47.41 . . 320 120 120 GLY N N 102.73 . . 321 121 121 LEU H H 7.27 . . 322 121 121 LEU CA C 54.46 . . 323 121 121 LEU N N 118.36 . . 324 122 122 ASP H H 8.47 . . 325 122 122 ASP CA C 54.05 . . 326 122 122 ASP N N 124.4 . . 327 123 123 SER H H 9.17 . . 328 123 123 SER CA C 55.82 . . 329 123 123 SER N N 122.68 . . 330 124 124 PRO CA C 61.8 . . 331 125 125 ILE H H 7.63 . . 332 125 125 ILE CA C 64.41 . . 333 125 125 ILE N N 125.1 . . 334 126 126 ALA H H 7.28 . . 335 126 126 ALA CA C 54.11 . . 336 126 126 ALA N N 119.46 . . 337 127 127 GLN H H 6.97 . . 338 127 127 GLN CA C 56.72 . . 339 127 127 GLN N N 113.46 . . 340 128 128 GLY H H 8.15 . . 341 128 128 GLY CA C 46.65 . . 342 128 128 GLY N N 107.05 . . 343 129 129 ARG H H 8.77 . . 344 129 129 ARG CA C 57.15 . . 345 129 129 ARG N N 123.58 . . 346 130 130 ASP H H 7.56 . . 347 130 130 ASP CA C 54.6 . . 348 130 130 ASP N N 115.13 . . 349 131 131 GLY H H 7.74 . . 350 131 131 GLY CA C 45.68 . . 351 131 131 GLY N N 107.86 . . 352 132 132 THR H H 8.56 . . 353 132 132 THR CA C 66.88 . . 354 132 132 THR N N 120.48 . . 355 133 133 VAL H H 8.8 . . 356 133 133 VAL CA C 69.02 . . 357 133 133 VAL N N 122.07 . . 358 134 134 HIS H H 8.4 . . 359 134 134 HIS CA C 62.21 . . 360 134 134 HIS N N 120.82 . . 361 135 135 LYS H H 8.32 . . 362 135 135 LYS CA C 60.85 . . 363 135 135 LYS N N 115.92 . . 364 136 136 VAL H H 8.61 . . 365 136 136 VAL CA C 66.49 . . 366 136 136 VAL N N 116.83 . . 367 137 137 VAL H H 8.49 . . 368 137 137 VAL CA C 67.14 . . 369 137 137 VAL N N 119.08 . . 370 138 138 TYR H H 9.57 . . 371 138 138 TYR CA C 61.42 . . 372 138 138 TYR N N 121.19 . . 373 139 139 GLY H H 7.42 . . 374 139 139 GLY CA C 48.21 . . 375 139 139 GLY N N 104.9 . . 376 140 140 LEU H H 7.18 . . 377 140 140 LEU CA C 58.25 . . 378 140 140 LEU N N 123.04 . . 379 141 141 MET H H 7.81 . . 380 141 141 MET CA C 59.24 . . 381 141 141 MET N N 115.92 . . 382 142 142 SER H H 7.41 . . 383 142 142 SER CA C 57.43 . . 384 142 142 SER N N 110.61 . . 385 143 143 GLY H H 7.67 . . 386 143 143 GLY CA C 46.28 . . 387 143 143 GLY N N 112.5 . . 388 144 144 ASP H H 8.05 . . 389 144 144 ASP CA C 52.76 . . 390 144 144 ASP N N 120.93 . . 391 145 145 SER H H 8.59 . . 392 145 145 SER CA C 57.72 . . 393 145 145 SER N N 118.63 . . 394 146 146 SER H H 8.69 . . 395 146 146 SER CA C 63.08 . . 396 146 146 SER N N 121.41 . . 397 147 147 ALA H H 8.64 . . 398 147 147 ALA CA C 55.32 . . 399 147 147 ALA N N 127.01 . . 400 148 148 LEU H H 8.06 . . 401 148 148 LEU CA C 58.28 . . 402 148 148 LEU N N 119.86 . . 403 149 149 GLN H H 8.93 . . 404 149 149 GLN CA C 60.64 . . 405 149 149 GLN N N 118.14 . . 406 150 150 GLY H H 7.81 . . 407 150 150 GLY CA C 47.42 . . 408 150 150 GLY N N 103.63 . . 409 151 151 GLN H H 7.5 . . 410 151 151 GLN CA C 57.43 . . 411 151 151 GLN N N 119.51 . . 412 152 152 ILE H H 8.41 . . 413 152 152 ILE CA C 63.88 . . 414 152 152 ILE N N 118.45 . . 415 153 153 ASP H H 8.19 . . 416 153 153 ASP CA C 58.98 . . 417 153 153 ASP N N 118.43 . . 418 154 154 ALA H H 7.15 . . 419 154 154 ALA CA C 55.23 . . 420 154 154 ALA N N 117.17 . . 421 155 155 LEU H H 8.01 . . 422 155 155 LEU CA C 57.88 . . 423 155 155 LEU N N 119.43 . . 424 156 156 LEU H H 8.51 . . 425 156 156 LEU CA C 58.02 . . 426 156 156 LEU N N 120.6 . . 427 157 157 LYS H H 7.88 . . 428 157 157 LYS CA C 58.37 . . 429 157 157 LYS N N 118.34 . . 430 158 158 ALA H H 7.25 . . 431 158 158 ALA CA C 53.63 . . 432 158 158 ALA N N 118.26 . . 433 159 159 VAL H H 7.48 . . 434 159 159 VAL CA C 65.45 . . 435 159 159 VAL N N 120.03 . . 436 160 160 ASP H H 7.72 . . 437 160 160 ASP CA C 52.34 . . 438 160 160 ASP N N 118.73 . . 439 161 161 PRO CA C 64.42 . . 440 162 162 SER H H 8.89 . . 441 162 162 SER CA C 59.84 . . 442 162 162 SER N N 114.95 . . 443 163 163 LEU H H 8.15 . . 444 163 163 LEU CA C 53.89 . . 445 163 163 LEU N N 124.41 . . 446 164 164 SER H H 8.21 . . 447 164 164 SER CA C 58.21 . . 448 164 164 SER N N 109.67 . . 449 165 165 ILE H H 8.92 . . 450 165 165 ILE CA C 62.31 . . 451 165 165 ILE N N 113.33 . . 452 166 166 ASN H H 8.42 . . 453 166 166 ASN CA C 53.57 . . 454 166 166 ASN N N 116.53 . . 455 167 167 SER H H 7.89 . . 456 167 167 SER CA C 60.17 . . 457 167 167 SER N N 119.38 . . 458 168 168 THR H H 8.37 . . 459 168 168 THR CA C 59.92 . . 460 168 168 THR N N 111.26 . . 461 170 170 ASP CA C 57.45 . . 462 171 171 GLN H H 8.06 . . 463 171 171 GLN CA C 59.12 . . 464 171 171 GLN N N 121.72 . . 465 172 172 LEU H H 8.33 . . 466 172 172 LEU CA C 57.43 . . 467 172 172 LEU N N 120.69 . . 468 173 173 ALA H H 8.95 . . 469 173 173 ALA CA C 54.86 . . 470 173 173 ALA N N 126.47 . . 471 174 174 ALA H H 8.04 . . 472 174 174 ALA CA C 54.84 . . 473 174 174 ALA N N 123.98 . . 474 175 175 ALA H H 7.37 . . 475 175 175 ALA CA C 52.27 . . 476 175 175 ALA N N 117.2 . . 477 176 176 GLY H H 7.83 . . 478 176 176 GLY CA C 45.98 . . 479 176 176 GLY N N 105.34 . . 480 177 177 VAL H H 7.61 . . 481 177 177 VAL CA C 62.08 . . 482 177 177 VAL N N 113.9 . . 483 178 178 ALA H H 6.89 . . 484 178 178 ALA CA C 48.94 . . 485 178 178 ALA N N 119.57 . . 486 179 179 HIS H H 8.6 . . 487 179 179 HIS CA C 55.16 . . 488 179 179 HIS N N 116.22 . . 489 180 180 ALA H H 8.4 . . 490 180 180 ALA CA C 50.79 . . 491 180 180 ALA N N 127.56 . . 492 181 181 THR H H 8.5 . . 493 181 181 THR CA C 59.11 . . 494 181 181 THR N N 117.8 . . 495 182 182 PRO CA C 63.08 . . 496 183 183 ALA H H 8.22 . . 497 183 183 ALA CA C 52.46 . . 498 183 183 ALA N N 125.92 . . 499 184 184 ALA H H 7.84 . . 500 184 184 ALA CA C 53.79 . . 501 184 184 ALA N N 128.98 . . stop_ save_