data_19722 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR backbone assignment of H83A apo-HasAp from Pseudomonas aeruginosa ; _BMRB_accession_number 19722 _BMRB_flat_file_name bmr19722.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" 154 "13C chemical shifts" 163 "15N chemical shifts" 154 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19720 'NMR backbone assignment of WT apo-HasAp from Pseudomonas aeruginosa' 19721 'NMR backbone assignment of Y75A 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 'H83A apo HasAp' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'H83A apo HasAp' $H83A_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_H83A_apo-HasAp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H83A_apo-HasAp _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; MSISISYSTTYSGWTVADYL ADWSAYFGDVNHRPGQVVDG SNTGGFNPGPFDGSQYALKS TASDAAFIAGGDLHYTLFSN PSATLWGKLDSIALGDTLTG 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 ALA 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 99.46 99.46 3.30e-124 BMRB 15963 HasAp_Full-length_polypeptide 100.00 205 99.46 99.46 3.22e-124 BMRB 19720 WT_apo-HasAp 100.00 184 99.46 99.46 3.30e-124 BMRB 19721 Y75A_apo-HasAp 100.00 184 98.91 98.91 6.52e-123 PDB 3ELL "Structure Of The Hemophore From Pseudomonas Aeruginosa (Hasap)" 100.00 184 99.46 99.46 3.30e-124 PDB 3MOK "Structure Of Apo Hasap From Pseudomonas Aeruginosa To 1.55a Resolution" 100.00 184 99.46 99.46 3.30e-124 PDB 3MOL "Structure Of Dimeric Holo Hasap H32a Mutant From Pseudomonas Aeruginosa To 1.20a Resolution" 100.00 184 98.91 98.91 1.14e-122 PDB 3MOM "Structure Of Holo Hasap H32a Mutant Complexed With Imidazole From Pseudomonas Aeruginosa To 2.25a Resolution" 100.00 184 98.91 98.91 1.14e-122 PDB 3W8M "Crystal Structure Of Hasap With Iron Salophen" 100.00 186 99.46 99.46 4.03e-124 PDB 3W8O "Crystal Structure Of Hasap With Iron Phthalocyanine" 100.00 186 99.46 99.46 4.03e-124 PDB 3WAH "Crystal Structure Of Hasap With Iron Mesoporphyrinix" 100.00 186 99.46 99.46 4.03e-124 PDB 4O6Q "0.95a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (y75a Mutant)" 100.00 184 98.91 98.91 6.52e-123 PDB 4O6S "1.32a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Zinc Bound)" 100.00 184 100.00 100.00 4.87e-125 PDB 4O6T "1.25a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Ph 5.4)" 100.00 184 100.00 100.00 4.87e-125 PDB 4O6U "0.89a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant)" 100.00 184 100.00 100.00 4.87e-125 DBJ BAK91367 "heme acquisition protein [Pseudomonas aeruginosa NCGM2.S1]" 100.00 205 99.46 99.46 2.89e-124 DBJ BAP21966 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 2.89e-124 DBJ BAP49596 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 2.89e-124 DBJ BAQ38483 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 2.89e-124 DBJ BAR66548 "hemophore HasA [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 2.89e-124 EMBL CAA76520 "HasAp [Pseudomonas aeruginosa PAO1]" 100.00 205 99.46 99.46 3.22e-124 EMBL CAW26382 "heme acquisition protein HasAp [Pseudomonas aeruginosa LESB58]" 100.00 205 99.46 99.46 2.89e-124 EMBL CCQ88896 "Hemophore HasA [Pseudomonas aeruginosa 18A]" 100.00 205 99.46 99.46 2.89e-124 EMBL CDH69922 "hypothetical protein P38_1623 [Pseudomonas aeruginosa MH38]" 100.00 205 99.46 99.46 2.89e-124 EMBL CDH76002 "hypothetical protein PAMH27_1585 [Pseudomonas aeruginosa MH27]" 100.00 205 99.46 99.46 2.89e-124 GB AAG06795 "heme acquisition protein HasAp [Pseudomonas aeruginosa PAO1]" 100.00 205 99.46 99.46 3.22e-124 GB AAT49927 "PA3407, partial [synthetic construct]" 100.00 206 99.46 99.46 2.74e-124 GB ABJ12662 "heme acquisition protein HasAp [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 205 99.46 99.46 3.22e-124 GB ABR84528 "heme acquisition protein HasAp [Pseudomonas aeruginosa PA7]" 100.00 205 98.37 98.91 5.34e-123 GB AEO74046 "heme acquisition protein HasAp [Pseudomonas aeruginosa M18]" 100.00 205 99.46 99.46 2.89e-124 REF NP_252097 "heme acquisition protein HasA [Pseudomonas aeruginosa PAO1]" 100.00 205 99.46 99.46 3.22e-124 REF WP_003091842 "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" 100.00 205 99.46 99.46 2.89e-124 REF WP_003115011 "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" 100.00 205 99.46 99.46 3.22e-124 REF WP_003124283 "MULTISPECIES: heme acquisition protein HasAp [Pseudomonas]" 100.00 203 99.46 99.46 3.07e-124 REF WP_003153113 "heme acquisition protein HasAp [Pseudomonas aeruginosa]" 100.00 205 98.37 98.91 5.34e-123 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $H83A_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 $H83A_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 $H83A_apo-HasAp 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 Bruker _Model Avance _Field_strength 800 _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_ ####################### # 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' 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 'H83A 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 57.37 . . 2 3 3 ILE H H 8.5 . . 3 3 3 ILE CA C 61.43 . . 4 3 3 ILE N N 122.11 . . 5 4 4 SER H H 8 . . 6 4 4 SER CA C 56.28 . . 7 4 4 SER N N 118.62 . . 8 5 5 ILE H H 8.64 . . 9 5 5 ILE CA C 59.92 . . 10 5 5 ILE N N 127 . . 11 6 6 SER H H 8.79 . . 12 6 6 SER CA C 56.19 . . 13 6 6 SER N N 124.24 . . 14 7 7 TYR H H 7.87 . . 15 7 7 TYR CA C 54.66 . . 16 7 7 TYR N N 119.99 . . 17 9 9 THR H H 8.45 . . 18 9 9 THR N N 118.76 . . 19 13 13 GLY CA C 44.78 . . 20 14 14 TRP H H 8.66 . . 21 14 14 TRP CA C 56.88 . . 22 14 14 TRP N N 122.79 . . 23 15 15 THR H H 8.73 . . 24 15 15 THR CA C 59.89 . . 25 15 15 THR N N 109.02 . . 26 16 16 VAL H H 7.22 . . 27 16 16 VAL CA C 66.39 . . 28 16 16 VAL N N 120.03 . . 29 17 17 ALA H H 8.48 . . 30 17 17 ALA CA C 55.18 . . 31 17 17 ALA N N 119.69 . . 32 18 18 ASP H H 8.36 . . 33 18 18 ASP CA C 57.22 . . 34 18 18 ASP N N 119.46 . . 35 19 19 TYR H H 8.79 . . 36 19 19 TYR CA C 63.3 . . 37 19 19 TYR N N 122.7 . . 38 20 20 LEU H H 8.73 . . 39 20 20 LEU CA C 58.21 . . 40 20 20 LEU N N 119.37 . . 41 21 21 ALA H H 8.13 . . 42 21 21 ALA CA C 54.85 . . 43 21 21 ALA N N 119.92 . . 44 22 22 ASP H H 7.81 . . 45 22 22 ASP CA C 58.47 . . 46 22 22 ASP N N 122.21 . . 47 23 23 TRP H H 8.7 . . 48 23 23 TRP CA C 63.57 . . 49 23 23 TRP N N 119.79 . . 50 24 24 SER H H 8.76 . . 51 24 24 SER CA C 63.58 . . 52 24 24 SER N N 114.43 . . 53 25 25 ALA H H 7.85 . . 54 25 25 ALA CA C 54.6 . . 55 25 25 ALA N N 125.6 . . 56 26 26 TYR H H 8.19 . . 57 26 26 TYR CA C 56.83 . . 58 26 26 TYR N N 121 . . 59 27 27 PHE H H 8.64 . . 60 27 27 PHE CA C 60.92 . . 61 27 27 PHE N N 122.77 . . 62 28 28 GLY H H 7.31 . . 63 28 28 GLY CA C 45.82 . . 64 28 28 GLY N N 102.41 . . 65 29 29 ASP H H 7.48 . . 66 29 29 ASP CA C 54.29 . . 67 29 29 ASP N N 119.28 . . 68 30 30 VAL H H 7.62 . . 69 30 30 VAL CA C 63.84 . . 70 30 30 VAL N N 127.99 . . 71 31 31 ASN H H 7.99 . . 72 31 31 ASN CA C 54.53 . . 73 31 31 ASN N N 115.13 . . 74 32 32 HIS H H 8.26 . . 75 32 32 HIS CA C 59.63 . . 76 32 32 HIS N N 118.51 . . 77 33 33 ARG H H 7.26 . . 78 33 33 ARG CA C 52.66 . . 79 33 33 ARG N N 115.4 . . 80 34 34 PRO CA C 63.58 . . 81 35 35 GLY H H 8.64 . . 82 35 35 GLY CA C 45.29 . . 83 35 35 GLY N N 111.77 . . 84 36 36 GLN H H 7.9 . . 85 36 36 GLN CA C 55.12 . . 86 36 36 GLN N N 118.85 . . 87 37 37 VAL H H 8.41 . . 88 37 37 VAL CA C 59.92 . . 89 37 37 VAL N N 117.53 . . 90 38 38 VAL H H 8.37 . . 91 38 38 VAL CA C 61.57 . . 92 38 38 VAL N N 124.22 . . 93 39 39 ASP H H 10.75 . . 94 39 39 ASP CA C 53.68 . . 95 39 39 ASP N N 131.59 . . 96 40 40 GLY H H 9.61 . . 97 40 40 GLY CA C 46.12 . . 98 40 40 GLY N N 113.19 . . 99 42 42 ASN H H 7.87 . . 100 42 42 ASN CA C 52.34 . . 101 42 42 ASN N N 121.58 . . 102 43 43 THR H H 8.45 . . 103 43 43 THR CA C 61.88 . . 104 43 43 THR N N 114.5 . . 105 44 44 GLY H H 7.97 . . 106 44 44 GLY CA C 44.48 . . 107 44 44 GLY N N 109.41 . . 108 45 45 GLY H H 8.19 . . 109 45 45 GLY CA C 44.15 . . 110 45 45 GLY N N 108.64 . . 111 46 46 PHE H H 8.94 . . 112 46 46 PHE CA C 58.21 . . 113 46 46 PHE N N 116.17 . . 114 47 47 ASN H H 8.69 . . 115 47 47 ASN CA C 48.79 . . 116 47 47 ASN N N 116.21 . . 117 48 48 PRO CA C 65.56 . . 118 49 49 GLY H H 7.88 . . 119 49 49 GLY CA C 45.84 . . 120 49 49 GLY N N 105.83 . . 121 50 50 PRO CA C 64.3 . . 122 51 51 PHE H H 8.72 . . 123 51 51 PHE CA C 56.73 . . 124 51 51 PHE N N 116.67 . . 125 52 52 ASP H H 6.5 . . 126 52 52 ASP CA C 52.02 . . 127 52 52 ASP N N 113.12 . . 128 53 53 GLY H H 8.56 . . 129 53 53 GLY CA C 47.25 . . 130 53 53 GLY N N 106.71 . . 131 54 54 SER H H 8.61 . . 132 54 54 SER CA C 58.14 . . 133 54 54 SER N N 114.21 . . 134 55 55 GLN H H 7.95 . . 135 55 55 GLN CA C 54.01 . . 136 55 55 GLN N N 116.68 . . 137 56 56 TYR H H 9.08 . . 138 56 56 TYR CA C 57.41 . . 139 56 56 TYR N N 121.71 . . 140 57 57 ALA H H 7.7 . . 141 57 57 ALA CA C 48.44 . . 142 57 57 ALA N N 130.7 . . 143 58 58 LEU H H 7.19 . . 144 58 58 LEU CA C 54.59 . . 145 58 58 LEU N N 120.26 . . 146 59 59 LYS CA C 52.94 . . 147 60 60 SER H H 8.2 . . 148 60 60 SER CA C 57.86 . . 149 60 60 SER N N 119.12 . . 150 61 61 THR H H 8.03 . . 151 61 61 THR CA C 62.49 . . 152 61 61 THR N N 113.03 . . 153 62 62 ALA H H 8.54 . . 154 62 62 ALA CA C 52.13 . . 155 62 62 ALA N N 126.67 . . 156 63 63 SER H H 7.56 . . 157 63 63 SER CA C 56.19 . . 158 63 63 SER N N 112.2 . . 159 64 64 ASP H H 9.34 . . 160 64 64 ASP CA C 53.72 . . 161 64 64 ASP N N 116.16 . . 162 65 65 ALA H H 7.38 . . 163 65 65 ALA CA C 53.4 . . 164 65 65 ALA N N 123.53 . . 165 66 66 ALA H H 9.05 . . 166 66 66 ALA CA C 51.04 . . 167 66 66 ALA N N 121.71 . . 168 67 67 PHE H H 8.51 . . 169 67 67 PHE CA C 55.13 . . 170 67 67 PHE N N 115.02 . . 171 68 68 ILE H H 8.96 . . 172 68 68 ILE CA C 61.16 . . 173 68 68 ILE N N 115.41 . . 174 69 69 ALA H H 10.06 . . 175 69 69 ALA CA C 50.04 . . 176 69 69 ALA N N 135.45 . . 177 70 70 GLY H H 9.26 . . 178 70 70 GLY CA C 43.32 . . 179 70 70 GLY N N 110.75 . . 180 71 71 GLY H H 8.51 . . 181 71 71 GLY CA C 46.36 . . 182 71 71 GLY N N 111.56 . . 183 72 72 ASP H H 9.41 . . 184 72 72 ASP CA C 54.29 . . 185 72 72 ASP N N 129.29 . . 186 73 73 LEU H H 8.39 . . 187 73 73 LEU CA C 54.01 . . 188 73 73 LEU N N 123.49 . . 189 74 74 HIS H H 8.1 . . 190 74 74 HIS CA C 54.37 . . 191 74 74 HIS N N 117.01 . . 192 79 79 SER H H 7.66 . . 193 79 79 SER CA C 65.8 . . 194 79 79 SER N N 119.98 . . 195 80 80 ASN H H 7.77 . . 196 80 80 ASN CA C 58.22 . . 197 80 80 ASN N N 117.46 . . 198 86 86 TRP CA C 55.43 . . 199 87 87 GLY H H 8.3 . . 200 87 87 GLY CA C 43.05 . . 201 87 87 GLY N N 105.87 . . 202 88 88 LYS H H 8.41 . . 203 88 88 LYS CA C 54.82 . . 204 88 88 LYS N N 120.99 . . 205 89 89 LEU H H 8.73 . . 206 89 89 LEU CA C 53.44 . . 207 89 89 LEU N N 126.36 . . 208 90 90 ASP H H 9.3 . . 209 90 90 ASP CA C 54.85 . . 210 90 90 ASP N N 124.84 . . 211 91 91 SER H H 8.44 . . 212 91 91 SER CA C 56.62 . . 213 91 91 SER N N 111.25 . . 214 92 92 ILE H H 9 . . 215 92 92 ILE CA C 58.81 . . 216 92 92 ILE N N 120.1 . . 217 93 93 ALA H H 8.92 . . 218 93 93 ALA CA C 50.34 . . 219 93 93 ALA N N 130.8 . . 220 94 94 LEU H H 8.87 . . 221 94 94 LEU CA C 53.71 . . 222 94 94 LEU N N 121.23 . . 223 95 95 GLY H H 8.59 . . 224 95 95 GLY CA C 47.24 . . 225 95 95 GLY N N 108.31 . . 226 96 96 ASP H H 8.85 . . 227 96 96 ASP CA C 54.28 . . 228 96 96 ASP N N 127.04 . . 229 97 97 THR H H 8.95 . . 230 97 97 THR CA C 68.9 . . 231 97 97 THR N N 114.54 . . 232 98 98 LEU H H 7.85 . . 233 98 98 LEU N N 126.83 . . 234 99 99 THR H H 9.02 . . 235 99 99 THR CA C 59.88 . . 236 99 99 THR N N 115.79 . . 237 100 100 GLY H H 8.2 . . 238 100 100 GLY CA C 45 . . 239 100 100 GLY N N 107.18 . . 240 101 101 GLY H H 6.58 . . 241 101 101 GLY CA C 43.3 . . 242 101 101 GLY N N 106.42 . . 243 102 102 ALA H H 8.56 . . 244 102 102 ALA CA C 55 . . 245 102 102 ALA N N 122.88 . . 246 103 103 SER CA C 59.49 . . 247 104 104 SER H H 7.3 . . 248 104 104 SER CA C 57.44 . . 249 104 104 SER N N 114.74 . . 250 105 105 GLY H H 7.87 . . 251 105 105 GLY CA C 45.26 . . 252 105 105 GLY N N 108.94 . . 253 106 106 GLY H H 7.57 . . 254 106 106 GLY CA C 43.83 . . 255 106 106 GLY N N 107.39 . . 256 107 107 TYR H H 9.33 . . 257 107 107 TYR CA C 59.06 . . 258 107 107 TYR N N 121 . . 259 108 108 ALA H H 8.61 . . 260 108 108 ALA CA C 51.05 . . 261 108 108 ALA N N 123.69 . . 262 109 109 LEU H H 8.19 . . 263 109 109 LEU CA C 52.61 . . 264 109 109 LEU N N 119.96 . . 265 110 110 ASP H H 9.11 . . 266 110 110 ASP CA C 56.84 . . 267 110 110 ASP N N 124.82 . . 268 111 111 SER H H 7.72 . . 269 111 111 SER CA C 55.68 . . 270 111 111 SER N N 110.21 . . 271 112 112 GLN H H 8.95 . . 272 112 112 GLN CA C 56.26 . . 273 112 112 GLN N N 127.77 . . 274 113 113 GLU H H 8.65 . . 275 113 113 GLU CA C 58.49 . . 276 113 113 GLU N N 129.79 . . 277 114 114 VAL H H 7.22 . . 278 114 114 VAL CA C 60.2 . . 279 114 114 VAL N N 115.55 . . 280 115 115 SER H H 8.63 . . 281 115 115 SER CA C 56 . . 282 115 115 SER N N 117.58 . . 283 116 116 PHE H H 9.25 . . 284 116 116 PHE CA C 55.72 . . 285 116 116 PHE N N 123.12 . . 286 117 117 SER H H 9.41 . . 287 117 117 SER CA C 57.53 . . 288 117 117 SER N N 118.14 . . 289 118 118 ASN H H 8.2 . . 290 118 118 ASN CA C 53.46 . . 291 118 118 ASN N N 118.04 . . 292 119 119 LEU H H 8.78 . . 293 119 119 LEU CA C 57.08 . . 294 119 119 LEU N N 115.11 . . 295 120 120 GLY H H 8.62 . . 296 120 120 GLY CA C 46.96 . . 297 120 120 GLY N N 102.71 . . 298 121 121 LEU H H 7.25 . . 299 121 121 LEU CA C 54.27 . . 300 121 121 LEU N N 118.18 . . 301 122 122 ASP H H 8.46 . . 302 122 122 ASP CA C 53.96 . . 303 122 122 ASP N N 124.36 . . 304 123 123 SER H H 9.15 . . 305 123 123 SER CA C 55.68 . . 306 123 123 SER N N 122.36 . . 307 125 125 ILE H H 7.61 . . 308 125 125 ILE CA C 64.07 . . 309 125 125 ILE N N 124.73 . . 310 126 126 ALA H H 7.4 . . 311 126 126 ALA N N 120.09 . . 312 127 127 GLN H H 6.94 . . 313 127 127 GLN CA C 56.55 . . 314 127 127 GLN N N 113.38 . . 315 128 128 GLY H H 8.08 . . 316 128 128 GLY CA C 46.4 . . 317 128 128 GLY N N 107.06 . . 318 130 130 ASP CA C 54.56 . . 319 131 131 GLY H H 7.69 . . 320 131 131 GLY CA C 45.46 . . 321 131 131 GLY N N 107.94 . . 322 132 132 THR H H 8.54 . . 323 132 132 THR CA C 66.93 . . 324 132 132 THR N N 120.5 . . 325 133 133 VAL H H 8.75 . . 326 133 133 VAL CA C 69.16 . . 327 133 133 VAL N N 121.88 . . 328 134 134 HIS H H 8.36 . . 329 134 134 HIS CA C 62.16 . . 330 134 134 HIS N N 120.69 . . 331 135 135 LYS H H 8.26 . . 332 135 135 LYS CA C 60.89 . . 333 135 135 LYS N N 115.76 . . 334 136 136 VAL H H 8.55 . . 335 136 136 VAL CA C 66.62 . . 336 136 136 VAL N N 116.52 . . 337 137 137 VAL H H 8.45 . . 338 137 137 VAL CA C 67.24 . . 339 137 137 VAL N N 119.14 . . 340 138 138 TYR H H 9.54 . . 341 138 138 TYR CA C 61.33 . . 342 138 138 TYR N N 121.13 . . 343 139 139 GLY H H 7.38 . . 344 139 139 GLY CA C 47.88 . . 345 139 139 GLY N N 104.83 . . 346 140 140 LEU H H 7.18 . . 347 140 140 LEU CA C 58.17 . . 348 140 140 LEU N N 122.89 . . 349 141 141 MET H H 7.84 . . 350 141 141 MET CA C 59.3 . . 351 141 141 MET N N 116.24 . . 352 142 142 SER H H 7.37 . . 353 142 142 SER CA C 57.34 . . 354 142 142 SER N N 110.31 . . 355 143 143 GLY H H 7.65 . . 356 143 143 GLY CA C 45.69 . . 357 143 143 GLY N N 112.53 . . 358 144 144 ASP H H 8.05 . . 359 144 144 ASP CA C 52.59 . . 360 144 144 ASP N N 121.07 . . 361 145 145 SER H H 8.53 . . 362 145 145 SER CA C 57.61 . . 363 145 145 SER N N 118.6 . . 364 146 146 SER H H 8.66 . . 365 146 146 SER CA C 63.08 . . 366 146 146 SER N N 121.43 . . 367 147 147 ALA H H 8.64 . . 368 147 147 ALA CA C 55.15 . . 369 147 147 ALA N N 126.98 . . 370 148 148 LEU H H 8.05 . . 371 148 148 LEU CA C 58.18 . . 372 148 148 LEU N N 119.82 . . 373 149 149 GLN H H 8.89 . . 374 149 149 GLN CA C 60.6 . . 375 149 149 GLN N N 118.12 . . 376 150 150 GLY H H 7.78 . . 377 150 150 GLY CA C 46.95 . . 378 150 150 GLY N N 103.62 . . 379 151 151 GLN H H 7.48 . . 380 151 151 GLN CA C 57.35 . . 381 151 151 GLN N N 119.56 . . 382 152 152 ILE H H 8.38 . . 383 152 152 ILE CA C 63.88 . . 384 152 152 ILE N N 118.52 . . 385 153 153 ASP H H 8.15 . . 386 153 153 ASP CA C 58.93 . . 387 153 153 ASP N N 118.32 . . 388 154 154 ALA H H 7.13 . . 389 154 154 ALA CA C 55.09 . . 390 154 154 ALA N N 117.17 . . 391 155 155 LEU H H 7.99 . . 392 155 155 LEU CA C 57.72 . . 393 155 155 LEU N N 119.4 . . 394 156 156 LEU H H 8.48 . . 395 156 156 LEU CA C 57.93 . . 396 156 156 LEU N N 120.6 . . 397 157 157 LYS H H 7.86 . . 398 157 157 LYS CA C 58.37 . . 399 157 157 LYS N N 118.53 . . 400 158 158 ALA H H 7.23 . . 401 158 158 ALA CA C 53.46 . . 402 158 158 ALA N N 118.19 . . 403 159 159 VAL H H 7.46 . . 404 159 159 VAL CA C 65.53 . . 405 159 159 VAL N N 120.01 . . 406 160 160 ASP H H 7.7 . . 407 160 160 ASP CA C 52.15 . . 408 160 160 ASP N N 118.72 . . 409 161 161 PRO CA C 64.41 . . 410 162 162 SER H H 8.86 . . 411 162 162 SER CA C 59.82 . . 412 162 162 SER N N 114.94 . . 413 163 163 LEU H H 8.13 . . 414 163 163 LEU CA C 53.71 . . 415 163 163 LEU N N 124.45 . . 416 164 164 SER H H 8.19 . . 417 164 164 SER CA C 58.14 . . 418 164 164 SER N N 109.61 . . 419 165 165 ILE H H 8.89 . . 420 165 165 ILE CA C 62.34 . . 421 165 165 ILE N N 113.17 . . 422 166 166 ASN H H 8.4 . . 423 166 166 ASN CA C 53.39 . . 424 166 166 ASN N N 116.47 . . 425 167 167 SER H H 7.87 . . 426 167 167 SER CA C 60.17 . . 427 167 167 SER N N 119.38 . . 428 168 168 THR H H 8.36 . . 429 168 168 THR CA C 59.92 . . 430 168 168 THR N N 111.29 . . 431 170 170 ASP CA C 57.36 . . 432 171 171 GLN H H 8.04 . . 433 171 171 GLN CA C 59.07 . . 434 171 171 GLN N N 121.7 . . 435 172 172 LEU H H 8.31 . . 436 172 172 LEU CA C 57.33 . . 437 172 172 LEU N N 120.5 . . 438 173 173 ALA H H 8.92 . . 439 173 173 ALA CA C 54.61 . . 440 173 173 ALA N N 126.44 . . 441 174 174 ALA H H 8.02 . . 442 174 174 ALA CA C 54.68 . . 443 174 174 ALA N N 123.99 . . 444 175 175 ALA H H 7.34 . . 445 175 175 ALA CA C 52.06 . . 446 175 175 ALA N N 117.17 . . 447 176 176 GLY H H 7.8 . . 448 176 176 GLY CA C 45.41 . . 449 176 176 GLY N N 105.39 . . 450 177 177 VAL H H 7.58 . . 451 177 177 VAL CA C 62.11 . . 452 177 177 VAL N N 113.91 . . 453 178 178 ALA H H 6.87 . . 454 178 178 ALA CA C 48.62 . . 455 178 178 ALA N N 119.52 . . 456 179 179 HIS H H 8.57 . . 457 179 179 HIS CA C 54.96 . . 458 179 179 HIS N N 116.03 . . 459 180 180 ALA H H 8.39 . . 460 180 180 ALA CA C 50.57 . . 461 180 180 ALA N N 127.58 . . 462 181 181 THR H H 8.49 . . 463 181 181 THR CA C 59.02 . . 464 181 181 THR N N 117.62 . . 465 182 182 PRO CA C 63.11 . . 466 183 183 ALA H H 8.21 . . 467 183 183 ALA CA C 52.31 . . 468 183 183 ALA N N 125.93 . . 469 184 184 ALA H H 7.83 . . 470 184 184 ALA CA C 53.65 . . 471 184 184 ALA N N 128.98 . . stop_ save_