data_19721 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR backbone assignment of Y75A apo-HasAp from Pseudomonas aeruginosa ; _BMRB_accession_number 19721 _BMRB_flat_file_name bmr19721.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" 149 "13C chemical shifts" 164 "15N chemical shifts" 149 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' 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 'Y75A apo HasAp' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Y75A apo HasAp' $Y75A_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_Y75A_apo-HasAp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Y75A_apo-HasAp _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; MSISISYSTTYSGWTVADYL ADWSAYFGDVNHRPGQVVDG SNTGGFNPGPFDGSQYALKS TASDAAFIAGGDLHATLFSN 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 ALA 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 99.46 99.46 2.35e-124 BMRB 15963 HasAp_Full-length_polypeptide 100.00 205 99.46 99.46 2.73e-124 BMRB 19720 WT_apo-HasAp 100.00 184 99.46 99.46 2.35e-124 BMRB 19722 H83A_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 2.35e-124 PDB 3MOK "Structure Of Apo Hasap From Pseudomonas Aeruginosa To 1.55a Resolution" 100.00 184 99.46 99.46 2.35e-124 PDB 3MOL "Structure Of Dimeric Holo Hasap H32a Mutant From Pseudomonas Aeruginosa To 1.20a Resolution" 100.00 184 98.91 98.91 6.52e-123 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 6.52e-123 PDB 3W8M "Crystal Structure Of Hasap With Iron Salophen" 100.00 186 99.46 99.46 3.73e-124 PDB 3W8O "Crystal Structure Of Hasap With Iron Phthalocyanine" 100.00 186 99.46 99.46 3.73e-124 PDB 3WAH "Crystal Structure Of Hasap With Iron Mesoporphyrinix" 100.00 186 99.46 99.46 3.73e-124 PDB 4O6Q "0.95a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (y75a Mutant)" 100.00 184 100.00 100.00 3.18e-125 PDB 4O6S "1.32a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Zinc Bound)" 100.00 184 98.91 98.91 6.52e-123 PDB 4O6T "1.25a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Ph 5.4)" 100.00 184 98.91 98.91 6.52e-123 PDB 4O6U "0.89a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant)" 100.00 184 98.91 98.91 6.52e-123 DBJ BAK91367 "heme acquisition protein [Pseudomonas aeruginosa NCGM2.S1]" 100.00 205 99.46 99.46 3.19e-124 DBJ BAP21966 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 3.19e-124 DBJ BAP49596 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 3.19e-124 DBJ BAQ38483 "heme acquisition protein [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 3.19e-124 DBJ BAR66548 "hemophore HasA [Pseudomonas aeruginosa]" 100.00 205 99.46 99.46 3.19e-124 EMBL CAA76520 "HasAp [Pseudomonas aeruginosa PAO1]" 100.00 205 99.46 99.46 2.73e-124 EMBL CAW26382 "heme acquisition protein HasAp [Pseudomonas aeruginosa LESB58]" 100.00 205 99.46 99.46 3.19e-124 EMBL CCQ88896 "Hemophore HasA [Pseudomonas aeruginosa 18A]" 100.00 205 99.46 99.46 3.19e-124 EMBL CDH69922 "hypothetical protein P38_1623 [Pseudomonas aeruginosa MH38]" 100.00 205 99.46 99.46 3.19e-124 EMBL CDH76002 "hypothetical protein PAMH27_1585 [Pseudomonas aeruginosa MH27]" 100.00 205 99.46 99.46 3.19e-124 GB AAG06795 "heme acquisition protein HasAp [Pseudomonas aeruginosa PAO1]" 100.00 205 99.46 99.46 2.73e-124 GB AAT49927 "PA3407, partial [synthetic construct]" 100.00 206 99.46 99.46 3.09e-124 GB ABJ12662 "heme acquisition protein HasAp [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 205 99.46 99.46 2.73e-124 GB ABR84528 "heme acquisition protein HasAp [Pseudomonas aeruginosa PA7]" 100.00 205 98.37 98.91 5.28e-123 GB AEO74046 "heme acquisition protein HasAp [Pseudomonas aeruginosa M18]" 100.00 205 99.46 99.46 3.19e-124 REF NP_252097 "heme acquisition protein HasA [Pseudomonas aeruginosa PAO1]" 100.00 205 99.46 99.46 2.73e-124 REF WP_003091842 "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" 100.00 205 99.46 99.46 3.19e-124 REF WP_003115011 "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" 100.00 205 99.46 99.46 2.73e-124 REF WP_003124283 "MULTISPECIES: heme acquisition protein HasAp [Pseudomonas]" 100.00 203 99.46 99.46 2.36e-124 REF WP_003153113 "heme acquisition protein HasAp [Pseudomonas aeruginosa]" 100.00 205 98.37 98.91 5.28e-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 $Y75A_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 $Y75A_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 $Y75A_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 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 'Y75A 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 8.51 . . 3 3 3 ILE CA C 61.4 . . 4 3 3 ILE N N 122.21 . . 5 4 4 SER H H 7.98 . . 6 4 4 SER CA C 56.26 . . 7 4 4 SER N N 118.61 . . 8 5 5 ILE H H 8.61 . . 9 5 5 ILE CA C 59.9 . . 10 5 5 ILE N N 127.26 . . 11 6 6 SER H H 8.77 . . 12 6 6 SER CA C 56.14 . . 13 6 6 SER N N 124.25 . . 14 7 7 TYR H H 7.87 . . 15 7 7 TYR CA C 54.59 . . 16 7 7 TYR N N 119.97 . . 17 9 9 THR H H 8.4 . . 18 9 9 THR CA C 65.46 . . 19 9 9 THR N N 118.69 . . 20 13 13 GLY CA C 44.78 . . 21 14 14 TRP H H 8.65 . . 22 14 14 TRP CA C 56.96 . . 23 14 14 TRP N N 122.89 . . 24 15 15 THR H H 8.72 . . 25 15 15 THR CA C 59.94 . . 26 15 15 THR N N 109.02 . . 27 16 16 VAL H H 7.21 . . 28 16 16 VAL CA C 66.44 . . 29 16 16 VAL N N 120 . . 30 17 17 ALA H H 8.47 . . 31 17 17 ALA CA C 55.21 . . 32 17 17 ALA N N 119.68 . . 33 18 18 ASP H H 8.35 . . 34 18 18 ASP CA C 57.27 . . 35 18 18 ASP N N 119.27 . . 36 19 19 TYR H H 8.78 . . 37 19 19 TYR CA C 63.37 . . 38 19 19 TYR N N 122.69 . . 39 20 20 LEU H H 8.72 . . 40 20 20 LEU CA C 58.24 . . 41 20 20 LEU N N 119.34 . . 42 21 21 ALA H H 8.12 . . 43 21 21 ALA CA C 54.84 . . 44 21 21 ALA N N 119.92 . . 45 22 22 ASP H H 7.8 . . 46 22 22 ASP CA C 58.44 . . 47 22 22 ASP N N 122.22 . . 48 23 23 TRP H H 8.68 . . 49 23 23 TRP CA C 63.59 . . 50 23 23 TRP N N 119.79 . . 51 24 24 SER H H 8.72 . . 52 24 24 SER CA C 63.6 . . 53 24 24 SER N N 114.38 . . 54 25 25 ALA H H 7.84 . . 55 25 25 ALA CA C 54.64 . . 56 25 25 ALA N N 125.62 . . 57 26 26 TYR H H 8.18 . . 58 26 26 TYR CA C 56.89 . . 59 26 26 TYR N N 120.95 . . 60 27 27 PHE H H 8.63 . . 61 27 27 PHE CA C 60.9 . . 62 27 27 PHE N N 122.67 . . 63 28 28 GLY H H 7.32 . . 64 28 28 GLY CA C 45.81 . . 65 28 28 GLY N N 102.42 . . 66 29 29 ASP H H 7.49 . . 67 29 29 ASP CA C 54.29 . . 68 29 29 ASP N N 119.2 . . 69 30 30 VAL H H 7.63 . . 70 30 30 VAL CA C 63.88 . . 71 30 30 VAL N N 127.96 . . 72 31 31 ASN H H 8 . . 73 31 31 ASN CA C 54.46 . . 74 31 31 ASN N N 115.21 . . 75 32 32 HIS H H 8.25 . . 76 32 32 HIS CA C 59.66 . . 77 32 32 HIS N N 118.67 . . 78 33 33 ARG H H 7.27 . . 79 33 33 ARG CA C 52.58 . . 80 33 33 ARG N N 115.23 . . 81 34 34 PRO CA C 63.58 . . 82 35 35 GLY H H 8.64 . . 83 35 35 GLY CA C 45.3 . . 84 35 35 GLY N N 111.68 . . 85 36 36 GLN H H 7.9 . . 86 36 36 GLN CA C 55.21 . . 87 36 36 GLN N N 118.93 . . 88 40 40 GLY H H 9.56 . . 89 40 40 GLY CA C 46.11 . . 90 40 40 GLY N N 113.06 . . 91 42 42 ASN H H 7.91 . . 92 42 42 ASN CA C 52.37 . . 93 42 42 ASN N N 121.56 . . 94 43 43 THR H H 8.39 . . 95 43 43 THR CA C 61.93 . . 96 43 43 THR N N 114.62 . . 97 44 44 GLY H H 7.9 . . 98 44 44 GLY CA C 44.45 . . 99 44 44 GLY N N 109.21 . . 100 45 45 GLY H H 8.23 . . 101 45 45 GLY CA C 44.02 . . 102 45 45 GLY N N 108.52 . . 103 46 46 PHE H H 8.62 . . 104 46 46 PHE CA C 58.47 . . 105 46 46 PHE N N 116.18 . . 106 47 47 ASN H H 8.68 . . 107 47 47 ASN CA C 48.83 . . 108 47 47 ASN N N 116.03 . . 109 48 48 PRO CA C 65.48 . . 110 49 49 GLY H H 7.83 . . 111 49 49 GLY CA C 45.82 . . 112 49 49 GLY N N 105.74 . . 113 51 51 PHE CA C 56.54 . . 114 52 52 ASP H H 6.41 . . 115 52 52 ASP CA C 51.75 . . 116 52 52 ASP N N 113.29 . . 117 53 53 GLY H H 8.43 . . 118 53 53 GLY CA C 47.22 . . 119 53 53 GLY N N 106.72 . . 120 54 54 SER H H 8.55 . . 121 54 54 SER CA C 58.09 . . 122 54 54 SER N N 114.05 . . 123 55 55 GLN H H 7.9 . . 124 55 55 GLN CA C 53.94 . . 125 55 55 GLN N N 116.65 . . 126 56 56 TYR H H 9.1 . . 127 56 56 TYR CA C 57.89 . . 128 56 56 TYR N N 121.93 . . 129 57 57 ALA H H 7.64 . . 130 57 57 ALA CA C 48.55 . . 131 57 57 ALA N N 130.82 . . 132 58 58 LEU H H 7.17 . . 133 58 58 LEU CA C 54.65 . . 134 58 58 LEU N N 120.1 . . 135 59 59 LYS CA C 52.93 . . 136 60 60 SER H H 8.21 . . 137 60 60 SER CA C 57.93 . . 138 60 60 SER N N 119.19 . . 139 61 61 THR H H 8.03 . . 140 61 61 THR CA C 62.49 . . 141 61 61 THR N N 113.06 . . 142 62 62 ALA H H 8.56 . . 143 62 62 ALA CA C 52.13 . . 144 62 62 ALA N N 126.66 . . 145 63 63 SER H H 7.56 . . 146 63 63 SER CA C 56.12 . . 147 63 63 SER N N 112.26 . . 148 64 64 ASP H H 9.39 . . 149 64 64 ASP CA C 53.69 . . 150 64 64 ASP N N 116.07 . . 151 65 65 ALA H H 7.39 . . 152 65 65 ALA CA C 53.36 . . 153 65 65 ALA N N 123.61 . . 154 66 66 ALA H H 9.06 . . 155 66 66 ALA CA C 51.05 . . 156 66 66 ALA N N 121.67 . . 157 67 67 PHE H H 8.5 . . 158 67 67 PHE CA C 55.12 . . 159 67 67 PHE N N 114.86 . . 160 68 68 ILE H H 8.96 . . 161 68 68 ILE CA C 61.31 . . 162 68 68 ILE N N 115.37 . . 163 69 69 ALA H H 10.01 . . 164 69 69 ALA CA C 50.03 . . 165 69 69 ALA N N 135.45 . . 166 70 70 GLY H H 9.26 . . 167 70 70 GLY CA C 43.32 . . 168 70 70 GLY N N 110.77 . . 169 71 71 GLY H H 8.46 . . 170 71 71 GLY CA C 46.26 . . 171 71 71 GLY N N 111.41 . . 172 72 72 ASP H H 9.37 . . 173 72 72 ASP CA C 54.16 . . 174 72 72 ASP N N 129.17 . . 175 73 73 LEU H H 8.25 . . 176 73 73 LEU CA C 54.07 . . 177 73 73 LEU N N 122.9 . . 178 74 74 HIS H H 8.01 . . 179 74 74 HIS CA C 54.24 . . 180 74 74 HIS N N 116.91 . . 181 76 76 THR H H 8.69 . . 182 76 76 THR N N 117.23 . . 183 79 79 SER H H 7.63 . . 184 79 79 SER CA C 65.71 . . 185 79 79 SER N N 119.99 . . 186 80 80 ASN H H 7.77 . . 187 80 80 ASN CA C 58.23 . . 188 80 80 ASN N N 117.49 . . 189 86 86 TRP CA C 55.69 . . 190 87 87 GLY H H 8.39 . . 191 87 87 GLY CA C 43.15 . . 192 87 87 GLY N N 105.87 . . 193 88 88 LYS H H 8.39 . . 194 88 88 LYS CA C 54.8 . . 195 88 88 LYS N N 121.08 . . 196 89 89 LEU H H 8.71 . . 197 89 89 LEU CA C 53.44 . . 198 89 89 LEU N N 126.58 . . 199 90 90 ASP H H 9.26 . . 200 90 90 ASP CA C 54.88 . . 201 90 90 ASP N N 124.86 . . 202 91 91 SER H H 8.44 . . 203 91 91 SER CA C 56.63 . . 204 91 91 SER N N 111.32 . . 205 92 92 ILE H H 9 . . 206 92 92 ILE CA C 58.81 . . 207 92 92 ILE N N 120.11 . . 208 93 93 ALA H H 8.91 . . 209 93 93 ALA CA C 50.33 . . 210 93 93 ALA N N 130.75 . . 211 94 94 LEU H H 8.85 . . 212 94 94 LEU CA C 53.68 . . 213 94 94 LEU N N 121.18 . . 214 95 95 GLY H H 8.55 . . 215 95 95 GLY CA C 47.23 . . 216 95 95 GLY N N 108.27 . . 217 96 96 ASP H H 8.84 . . 218 96 96 ASP CA C 54.19 . . 219 96 96 ASP N N 126.86 . . 220 97 97 THR H H 8.95 . . 221 97 97 THR CA C 68.85 . . 222 97 97 THR N N 114.43 . . 223 98 98 LEU H H 7.73 . . 224 98 98 LEU CA C 53.99 . . 225 98 98 LEU N N 126.65 . . 226 99 99 THR H H 9.03 . . 227 99 99 THR CA C 59.89 . . 228 99 99 THR N N 116.09 . . 229 100 100 GLY H H 8.22 . . 230 100 100 GLY CA C 44.99 . . 231 100 100 GLY N N 107.19 . . 232 101 101 GLY H H 6.59 . . 233 101 101 GLY CA C 43.26 . . 234 101 101 GLY N N 106.53 . . 235 102 102 ALA H H 8.5 . . 236 102 102 ALA CA C 55.03 . . 237 102 102 ALA N N 123.35 . . 238 103 103 SER CA C 59.5 . . 239 104 104 SER H H 7.3 . . 240 104 104 SER CA C 57.56 . . 241 104 104 SER N N 114.77 . . 242 105 105 GLY H H 7.86 . . 243 105 105 GLY CA C 45.17 . . 244 105 105 GLY N N 108.96 . . 245 106 106 GLY H H 7.57 . . 246 106 106 GLY CA C 43.77 . . 247 106 106 GLY N N 107.4 . . 248 107 107 TYR H H 9.35 . . 249 107 107 TYR CA C 59.08 . . 250 107 107 TYR N N 121.06 . . 251 108 108 ALA H H 8.62 . . 252 108 108 ALA CA C 51.05 . . 253 108 108 ALA N N 123.68 . . 254 109 109 LEU H H 8.19 . . 255 109 109 LEU CA C 52.66 . . 256 109 109 LEU N N 119.97 . . 257 110 110 ASP H H 9.11 . . 258 110 110 ASP CA C 56.92 . . 259 110 110 ASP N N 124.81 . . 260 111 111 SER H H 7.72 . . 261 111 111 SER CA C 55.66 . . 262 111 111 SER N N 110.19 . . 263 112 112 GLN H H 8.95 . . 264 112 112 GLN CA C 56.26 . . 265 112 112 GLN N N 127.77 . . 266 113 113 GLU H H 8.65 . . 267 113 113 GLU CA C 58.51 . . 268 113 113 GLU N N 129.8 . . 269 114 114 VAL H H 7.21 . . 270 114 114 VAL CA C 60.23 . . 271 114 114 VAL N N 115.52 . . 272 115 115 SER H H 8.62 . . 273 115 115 SER CA C 56.1 . . 274 115 115 SER N N 117.56 . . 275 116 116 PHE H H 9.24 . . 276 116 116 PHE CA C 55.84 . . 277 116 116 PHE N N 123.03 . . 278 117 117 SER H H 9.4 . . 279 117 117 SER CA C 57.5 . . 280 117 117 SER N N 118.09 . . 281 118 118 ASN H H 8.16 . . 282 118 118 ASN CA C 53.52 . . 283 118 118 ASN N N 118.01 . . 284 119 119 LEU H H 8.76 . . 285 119 119 LEU CA C 57.07 . . 286 119 119 LEU N N 115.14 . . 287 120 120 GLY H H 8.6 . . 288 120 120 GLY CA C 46.97 . . 289 120 120 GLY N N 102.74 . . 290 121 121 LEU H H 7.24 . . 291 121 121 LEU CA C 54.23 . . 292 121 121 LEU N N 118.22 . . 293 122 122 ASP H H 8.45 . . 294 122 122 ASP CA C 53.9 . . 295 122 122 ASP N N 124.21 . . 296 123 123 SER H H 9.14 . . 297 123 123 SER CA C 55.56 . . 298 123 123 SER N N 122.15 . . 299 124 124 PRO CA C 61.88 . . 300 125 125 ILE H H 7.63 . . 301 125 125 ILE CA C 63.85 . . 302 125 125 ILE N N 124.51 . . 303 126 126 ALA CA C 54.01 . . 304 127 127 GLN H H 6.99 . . 305 127 127 GLN CA C 56.59 . . 306 127 127 GLN N N 113.38 . . 307 128 128 GLY H H 7.97 . . 308 128 128 GLY CA C 46.42 . . 309 128 128 GLY N N 106.82 . . 310 129 129 ARG CA C 57.12 . . 311 130 130 ASP H H 7.62 . . 312 130 130 ASP CA C 54.54 . . 313 130 130 ASP N N 115.02 . . 314 131 131 GLY H H 7.65 . . 315 131 131 GLY CA C 45.45 . . 316 131 131 GLY N N 107.82 . . 317 132 132 THR H H 8.53 . . 318 132 132 THR CA C 66.85 . . 319 132 132 THR N N 120.3 . . 320 133 133 VAL CA C 69.17 . . 321 134 134 HIS H H 8.31 . . 322 134 134 HIS CA C 62.11 . . 323 134 134 HIS N N 120.56 . . 324 135 135 LYS CA C 60.82 . . 325 136 136 VAL H H 8.5 . . 326 136 136 VAL CA C 66.6 . . 327 136 136 VAL N N 116.39 . . 328 137 137 VAL H H 8.47 . . 329 137 137 VAL CA C 67.38 . . 330 137 137 VAL N N 119.08 . . 331 138 138 TYR H H 9.46 . . 332 138 138 TYR CA C 61.28 . . 333 138 138 TYR N N 120.99 . . 334 139 139 GLY H H 7.3 . . 335 139 139 GLY CA C 47.89 . . 336 139 139 GLY N N 104.68 . . 337 140 140 LEU H H 7.2 . . 338 140 140 LEU CA C 58.22 . . 339 140 140 LEU N N 122.92 . . 340 141 141 MET H H 7.82 . . 341 141 141 MET CA C 59.31 . . 342 141 141 MET N N 116.06 . . 343 142 142 SER H H 7.42 . . 344 142 142 SER CA C 57.35 . . 345 142 142 SER N N 110.66 . . 346 143 143 GLY H H 7.63 . . 347 143 143 GLY CA C 45.76 . . 348 143 143 GLY N N 112.56 . . 349 144 144 ASP H H 8.06 . . 350 144 144 ASP CA C 52.58 . . 351 144 144 ASP N N 121.08 . . 352 145 145 SER H H 8.52 . . 353 145 145 SER CA C 57.6 . . 354 145 145 SER N N 118.47 . . 355 146 146 SER H H 8.65 . . 356 146 146 SER CA C 63.07 . . 357 146 146 SER N N 121.38 . . 358 147 147 ALA H H 8.64 . . 359 147 147 ALA CA C 55.12 . . 360 147 147 ALA N N 126.97 . . 361 148 148 LEU H H 7.99 . . 362 148 148 LEU CA C 58.17 . . 363 148 148 LEU N N 119.75 . . 364 149 149 GLN H H 8.89 . . 365 149 149 GLN CA C 60.61 . . 366 149 149 GLN N N 118.07 . . 367 150 150 GLY H H 7.77 . . 368 150 150 GLY CA C 46.95 . . 369 150 150 GLY N N 103.57 . . 370 151 151 GLN H H 7.46 . . 371 151 151 GLN CA C 57.32 . . 372 151 151 GLN N N 119.42 . . 373 152 152 ILE H H 8.36 . . 374 152 152 ILE CA C 63.88 . . 375 152 152 ILE N N 118.48 . . 376 153 153 ASP H H 8.15 . . 377 153 153 ASP CA C 58.87 . . 378 153 153 ASP N N 118.33 . . 379 154 154 ALA H H 7.11 . . 380 154 154 ALA CA C 55.04 . . 381 154 154 ALA N N 117.12 . . 382 155 155 LEU H H 7.97 . . 383 155 155 LEU CA C 57.73 . . 384 155 155 LEU N N 119.42 . . 385 156 156 LEU H H 8.48 . . 386 156 156 LEU CA C 57.95 . . 387 156 156 LEU N N 120.55 . . 388 157 157 LYS H H 7.85 . . 389 157 157 LYS CA C 58.42 . . 390 157 157 LYS N N 118.48 . . 391 158 158 ALA H H 7.22 . . 392 158 158 ALA CA C 53.44 . . 393 158 158 ALA N N 118.18 . . 394 159 159 VAL H H 7.45 . . 395 159 159 VAL CA C 65.54 . . 396 159 159 VAL N N 119.97 . . 397 160 160 ASP H H 7.69 . . 398 160 160 ASP CA C 52.14 . . 399 160 160 ASP N N 118.69 . . 400 161 161 PRO CA C 64.41 . . 401 162 162 SER H H 8.85 . . 402 162 162 SER CA C 59.81 . . 403 162 162 SER N N 114.87 . . 404 163 163 LEU H H 8.13 . . 405 163 163 LEU CA C 53.69 . . 406 163 163 LEU N N 124.4 . . 407 164 164 SER H H 8.17 . . 408 164 164 SER CA C 58.15 . . 409 164 164 SER N N 109.6 . . 410 165 165 ILE H H 8.88 . . 411 165 165 ILE CA C 62.38 . . 412 165 165 ILE N N 113.19 . . 413 166 166 ASN H H 8.39 . . 414 166 166 ASN CA C 53.4 . . 415 166 166 ASN N N 116.34 . . 416 167 167 SER H H 7.86 . . 417 167 167 SER CA C 60.19 . . 418 167 167 SER N N 119.4 . . 419 168 168 THR H H 8.35 . . 420 168 168 THR CA C 59.94 . . 421 168 168 THR N N 111.24 . . 422 170 170 ASP CA C 57.37 . . 423 171 171 GLN H H 8.03 . . 424 171 171 GLN CA C 59.08 . . 425 171 171 GLN N N 121.64 . . 426 172 172 LEU H H 8.3 . . 427 172 172 LEU CA C 57.35 . . 428 172 172 LEU N N 120.57 . . 429 173 173 ALA H H 8.94 . . 430 173 173 ALA CA C 54.66 . . 431 173 173 ALA N N 126.5 . . 432 174 174 ALA H H 8.01 . . 433 174 174 ALA CA C 54.76 . . 434 174 174 ALA N N 123.96 . . 435 175 175 ALA H H 7.37 . . 436 175 175 ALA CA C 52.11 . . 437 175 175 ALA N N 117.26 . . 438 176 176 GLY H H 7.79 . . 439 176 176 GLY CA C 45.42 . . 440 176 176 GLY N N 105.35 . . 441 177 177 VAL H H 7.6 . . 442 177 177 VAL CA C 62.06 . . 443 177 177 VAL N N 113.92 . . 444 178 178 ALA H H 6.86 . . 445 178 178 ALA CA C 48.61 . . 446 178 178 ALA N N 119.49 . . 447 179 179 HIS H H 8.55 . . 448 179 179 HIS CA C 54.99 . . 449 179 179 HIS N N 116.09 . . 450 180 180 ALA H H 8.37 . . 451 180 180 ALA CA C 50.6 . . 452 180 180 ALA N N 127.47 . . 453 181 181 THR H H 8.49 . . 454 181 181 THR CA C 58.98 . . 455 181 181 THR N N 117.56 . . 456 182 182 PRO CA C 63.1 . . 457 183 183 ALA H H 8.2 . . 458 183 183 ALA CA C 52.29 . . 459 183 183 ALA N N 125.92 . . 460 184 184 ALA H H 7.82 . . 461 184 184 ALA CA C 53.58 . . 462 184 184 ALA N N 129.01 . . stop_ save_