data_19722 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19722 _Entry.Title ; NMR backbone assignment of H83A apo-HasAp from Pseudomonas aeruginosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-07 _Entry.Accession_date 2014-01-09 _Entry.Last_release_date 2014-04-11 _Entry.Original_release_date 2014-04-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Huili Yao . . . 19722 2 Mario Rivera . . . 19722 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19722 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 163 19722 '15N chemical shifts' 154 19722 '1H chemical shifts' 154 19722 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-04-11 2014-01-07 original author . 19722 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19720 'NMR backbone assignment of WT apo-HasAp from Pseudomonas aeruginosa' 19722 BMRB 19721 'NMR backbone assignment of Y75A apo-HasAp from Pseudomonas aeruginosa' 19722 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19722 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24625274 _Citation.Full_citation . _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 _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2112 _Citation.Page_last 2125 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ritesh Kumar . . . 19722 1 2 Hirotoshi Matsumura . . . 19722 1 3 Scott Lovell . . . 19722 1 4 Huili Yao . . . 19722 1 5 Juan Rodriguez . C. . 19722 1 6 Kevin Battaile . P. . 19722 1 7 Pierre Moenne-Loccoz . . . 19722 1 8 Mario Rivera . . . 19722 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'heme binding protein' 19722 1 hemophore 19722 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19722 _Assembly.ID 1 _Assembly.Name 'H83A apo HasAp' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'H83A apo HasAp' 1 $H83A_apo-HasAp A . yes native no no . . . 19722 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H83A_apo-HasAp _Entity.Sf_category entity _Entity.Sf_framecode H83A_apo-HasAp _Entity.Entry_ID 19722 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name H83A_apo-HasAp _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSISISYSTTYSGWTVADYL ADWSAYFGDVNHRPGQVVDG SNTGGFNPGPFDGSQYALKS TASDAAFIAGGDLHYTLFSN PSATLWGKLDSIALGDTLTG GASSGGYALDSQEVSFSNLG LDSPIAQGRDGTVHKVVYGL MSGDSSALQGQIDALLKAVD PSLSINSTFDQLAAAGVAHA TPAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 184 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15962 . HasAp_truncated_polypeptide . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 19722 1 2 no BMRB 15963 . HasAp_Full-length_polypeptide . . . . . 100.00 205 99.46 99.46 3.65e-124 . . . . 19722 1 3 no BMRB 19720 . WT_apo-HasAp . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 19722 1 4 no BMRB 19721 . Y75A_apo-HasAp . . . . . 100.00 184 98.91 98.91 7.38e-123 . . . . 19722 1 5 no PDB 3ELL . "Structure Of The Hemophore From Pseudomonas Aeruginosa (Hasap)" . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 19722 1 6 no PDB 3MOK . "Structure Of Apo Hasap From Pseudomonas Aeruginosa To 1.55a Resolution" . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 19722 1 7 no PDB 3MOL . "Structure Of Dimeric Holo Hasap H32a Mutant From Pseudomonas Aeruginosa To 1.20a Resolution" . . . . . 100.00 184 98.91 98.91 1.29e-122 . . . . 19722 1 8 no 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 1.29e-122 . . . . 19722 1 9 no PDB 3W8M . "Crystal Structure Of Hasap With Iron Salophen" . . . . . 100.00 186 99.46 99.46 4.56e-124 . . . . 19722 1 10 no PDB 3W8O . "Crystal Structure Of Hasap With Iron Phthalocyanine" . . . . . 100.00 186 99.46 99.46 4.56e-124 . . . . 19722 1 11 no PDB 3WAH . "Crystal Structure Of Hasap With Iron Mesoporphyrinix" . . . . . 100.00 186 99.46 99.46 4.56e-124 . . . . 19722 1 12 no PDB 4O6Q . "0.95a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (y75a Mutant)" . . . . . 100.00 184 98.91 98.91 7.38e-123 . . . . 19722 1 13 no PDB 4O6S . "1.32a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Zinc Bound)" . . . . . 100.00 184 100.00 100.00 5.51e-125 . . . . 19722 1 14 no 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 5.51e-125 . . . . 19722 1 15 no PDB 4O6U . "0.89a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant)" . . . . . 100.00 184 100.00 100.00 5.51e-125 . . . . 19722 1 16 no DBJ BAK91367 . "heme acquisition protein [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 17 no DBJ BAP21966 . "heme acquisition protein [Pseudomonas aeruginosa]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 18 no DBJ BAP49596 . "heme acquisition protein [Pseudomonas aeruginosa]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 19 no DBJ BAQ38483 . "heme acquisition protein [Pseudomonas aeruginosa]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 20 no DBJ BAR66548 . "hemophore HasA [Pseudomonas aeruginosa]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 21 no EMBL CAA76520 . "HasAp [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 205 99.46 99.46 3.65e-124 . . . . 19722 1 22 no EMBL CAW26382 . "heme acquisition protein HasAp [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 23 no EMBL CCQ88896 . "Hemophore HasA [Pseudomonas aeruginosa 18A]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 24 no EMBL CDH69922 . "hypothetical protein P38_1623 [Pseudomonas aeruginosa MH38]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 25 no EMBL CDH76002 . "hypothetical protein PAMH27_1585 [Pseudomonas aeruginosa MH27]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 26 no GB AAG06795 . "heme acquisition protein HasAp [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 205 99.46 99.46 3.65e-124 . . . . 19722 1 27 no GB AAT49927 . "PA3407, partial [synthetic construct]" . . . . . 100.00 206 99.46 99.46 3.10e-124 . . . . 19722 1 28 no GB ABJ12662 . "heme acquisition protein HasAp [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 205 99.46 99.46 3.65e-124 . . . . 19722 1 29 no GB ABR84528 . "heme acquisition protein HasAp [Pseudomonas aeruginosa PA7]" . . . . . 100.00 205 98.37 98.91 6.04e-123 . . . . 19722 1 30 no GB AEO74046 . "heme acquisition protein HasAp [Pseudomonas aeruginosa M18]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 31 no REF NP_252097 . "heme acquisition protein HasA [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 205 99.46 99.46 3.65e-124 . . . . 19722 1 32 no REF WP_003091842 . "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" . . . . . 100.00 205 99.46 99.46 3.27e-124 . . . . 19722 1 33 no REF WP_003115011 . "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" . . . . . 100.00 205 99.46 99.46 3.65e-124 . . . . 19722 1 34 no REF WP_003124283 . "MULTISPECIES: heme acquisition protein HasAp [Pseudomonas]" . . . . . 100.00 203 99.46 99.46 3.48e-124 . . . . 19722 1 35 no REF WP_003153113 . "heme acquisition protein HasAp [Pseudomonas aeruginosa]" . . . . . 100.00 205 98.37 98.91 6.04e-123 . . . . 19722 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 19722 1 2 2 SER . 19722 1 3 3 ILE . 19722 1 4 4 SER . 19722 1 5 5 ILE . 19722 1 6 6 SER . 19722 1 7 7 TYR . 19722 1 8 8 SER . 19722 1 9 9 THR . 19722 1 10 10 THR . 19722 1 11 11 TYR . 19722 1 12 12 SER . 19722 1 13 13 GLY . 19722 1 14 14 TRP . 19722 1 15 15 THR . 19722 1 16 16 VAL . 19722 1 17 17 ALA . 19722 1 18 18 ASP . 19722 1 19 19 TYR . 19722 1 20 20 LEU . 19722 1 21 21 ALA . 19722 1 22 22 ASP . 19722 1 23 23 TRP . 19722 1 24 24 SER . 19722 1 25 25 ALA . 19722 1 26 26 TYR . 19722 1 27 27 PHE . 19722 1 28 28 GLY . 19722 1 29 29 ASP . 19722 1 30 30 VAL . 19722 1 31 31 ASN . 19722 1 32 32 HIS . 19722 1 33 33 ARG . 19722 1 34 34 PRO . 19722 1 35 35 GLY . 19722 1 36 36 GLN . 19722 1 37 37 VAL . 19722 1 38 38 VAL . 19722 1 39 39 ASP . 19722 1 40 40 GLY . 19722 1 41 41 SER . 19722 1 42 42 ASN . 19722 1 43 43 THR . 19722 1 44 44 GLY . 19722 1 45 45 GLY . 19722 1 46 46 PHE . 19722 1 47 47 ASN . 19722 1 48 48 PRO . 19722 1 49 49 GLY . 19722 1 50 50 PRO . 19722 1 51 51 PHE . 19722 1 52 52 ASP . 19722 1 53 53 GLY . 19722 1 54 54 SER . 19722 1 55 55 GLN . 19722 1 56 56 TYR . 19722 1 57 57 ALA . 19722 1 58 58 LEU . 19722 1 59 59 LYS . 19722 1 60 60 SER . 19722 1 61 61 THR . 19722 1 62 62 ALA . 19722 1 63 63 SER . 19722 1 64 64 ASP . 19722 1 65 65 ALA . 19722 1 66 66 ALA . 19722 1 67 67 PHE . 19722 1 68 68 ILE . 19722 1 69 69 ALA . 19722 1 70 70 GLY . 19722 1 71 71 GLY . 19722 1 72 72 ASP . 19722 1 73 73 LEU . 19722 1 74 74 HIS . 19722 1 75 75 TYR . 19722 1 76 76 THR . 19722 1 77 77 LEU . 19722 1 78 78 PHE . 19722 1 79 79 SER . 19722 1 80 80 ASN . 19722 1 81 81 PRO . 19722 1 82 82 SER . 19722 1 83 83 ALA . 19722 1 84 84 THR . 19722 1 85 85 LEU . 19722 1 86 86 TRP . 19722 1 87 87 GLY . 19722 1 88 88 LYS . 19722 1 89 89 LEU . 19722 1 90 90 ASP . 19722 1 91 91 SER . 19722 1 92 92 ILE . 19722 1 93 93 ALA . 19722 1 94 94 LEU . 19722 1 95 95 GLY . 19722 1 96 96 ASP . 19722 1 97 97 THR . 19722 1 98 98 LEU . 19722 1 99 99 THR . 19722 1 100 100 GLY . 19722 1 101 101 GLY . 19722 1 102 102 ALA . 19722 1 103 103 SER . 19722 1 104 104 SER . 19722 1 105 105 GLY . 19722 1 106 106 GLY . 19722 1 107 107 TYR . 19722 1 108 108 ALA . 19722 1 109 109 LEU . 19722 1 110 110 ASP . 19722 1 111 111 SER . 19722 1 112 112 GLN . 19722 1 113 113 GLU . 19722 1 114 114 VAL . 19722 1 115 115 SER . 19722 1 116 116 PHE . 19722 1 117 117 SER . 19722 1 118 118 ASN . 19722 1 119 119 LEU . 19722 1 120 120 GLY . 19722 1 121 121 LEU . 19722 1 122 122 ASP . 19722 1 123 123 SER . 19722 1 124 124 PRO . 19722 1 125 125 ILE . 19722 1 126 126 ALA . 19722 1 127 127 GLN . 19722 1 128 128 GLY . 19722 1 129 129 ARG . 19722 1 130 130 ASP . 19722 1 131 131 GLY . 19722 1 132 132 THR . 19722 1 133 133 VAL . 19722 1 134 134 HIS . 19722 1 135 135 LYS . 19722 1 136 136 VAL . 19722 1 137 137 VAL . 19722 1 138 138 TYR . 19722 1 139 139 GLY . 19722 1 140 140 LEU . 19722 1 141 141 MET . 19722 1 142 142 SER . 19722 1 143 143 GLY . 19722 1 144 144 ASP . 19722 1 145 145 SER . 19722 1 146 146 SER . 19722 1 147 147 ALA . 19722 1 148 148 LEU . 19722 1 149 149 GLN . 19722 1 150 150 GLY . 19722 1 151 151 GLN . 19722 1 152 152 ILE . 19722 1 153 153 ASP . 19722 1 154 154 ALA . 19722 1 155 155 LEU . 19722 1 156 156 LEU . 19722 1 157 157 LYS . 19722 1 158 158 ALA . 19722 1 159 159 VAL . 19722 1 160 160 ASP . 19722 1 161 161 PRO . 19722 1 162 162 SER . 19722 1 163 163 LEU . 19722 1 164 164 SER . 19722 1 165 165 ILE . 19722 1 166 166 ASN . 19722 1 167 167 SER . 19722 1 168 168 THR . 19722 1 169 169 PHE . 19722 1 170 170 ASP . 19722 1 171 171 GLN . 19722 1 172 172 LEU . 19722 1 173 173 ALA . 19722 1 174 174 ALA . 19722 1 175 175 ALA . 19722 1 176 176 GLY . 19722 1 177 177 VAL . 19722 1 178 178 ALA . 19722 1 179 179 HIS . 19722 1 180 180 ALA . 19722 1 181 181 THR . 19722 1 182 182 PRO . 19722 1 183 183 ALA . 19722 1 184 184 ALA . 19722 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19722 1 . SER 2 2 19722 1 . ILE 3 3 19722 1 . SER 4 4 19722 1 . ILE 5 5 19722 1 . SER 6 6 19722 1 . TYR 7 7 19722 1 . SER 8 8 19722 1 . THR 9 9 19722 1 . THR 10 10 19722 1 . TYR 11 11 19722 1 . SER 12 12 19722 1 . GLY 13 13 19722 1 . TRP 14 14 19722 1 . THR 15 15 19722 1 . VAL 16 16 19722 1 . ALA 17 17 19722 1 . ASP 18 18 19722 1 . TYR 19 19 19722 1 . LEU 20 20 19722 1 . ALA 21 21 19722 1 . ASP 22 22 19722 1 . TRP 23 23 19722 1 . SER 24 24 19722 1 . ALA 25 25 19722 1 . TYR 26 26 19722 1 . PHE 27 27 19722 1 . GLY 28 28 19722 1 . ASP 29 29 19722 1 . VAL 30 30 19722 1 . ASN 31 31 19722 1 . HIS 32 32 19722 1 . ARG 33 33 19722 1 . PRO 34 34 19722 1 . GLY 35 35 19722 1 . GLN 36 36 19722 1 . VAL 37 37 19722 1 . VAL 38 38 19722 1 . ASP 39 39 19722 1 . GLY 40 40 19722 1 . SER 41 41 19722 1 . ASN 42 42 19722 1 . THR 43 43 19722 1 . GLY 44 44 19722 1 . GLY 45 45 19722 1 . PHE 46 46 19722 1 . ASN 47 47 19722 1 . PRO 48 48 19722 1 . GLY 49 49 19722 1 . PRO 50 50 19722 1 . PHE 51 51 19722 1 . ASP 52 52 19722 1 . GLY 53 53 19722 1 . SER 54 54 19722 1 . GLN 55 55 19722 1 . TYR 56 56 19722 1 . ALA 57 57 19722 1 . LEU 58 58 19722 1 . LYS 59 59 19722 1 . SER 60 60 19722 1 . THR 61 61 19722 1 . ALA 62 62 19722 1 . SER 63 63 19722 1 . ASP 64 64 19722 1 . ALA 65 65 19722 1 . ALA 66 66 19722 1 . PHE 67 67 19722 1 . ILE 68 68 19722 1 . ALA 69 69 19722 1 . GLY 70 70 19722 1 . GLY 71 71 19722 1 . ASP 72 72 19722 1 . LEU 73 73 19722 1 . HIS 74 74 19722 1 . TYR 75 75 19722 1 . THR 76 76 19722 1 . LEU 77 77 19722 1 . PHE 78 78 19722 1 . SER 79 79 19722 1 . ASN 80 80 19722 1 . PRO 81 81 19722 1 . SER 82 82 19722 1 . ALA 83 83 19722 1 . THR 84 84 19722 1 . LEU 85 85 19722 1 . TRP 86 86 19722 1 . GLY 87 87 19722 1 . LYS 88 88 19722 1 . LEU 89 89 19722 1 . ASP 90 90 19722 1 . SER 91 91 19722 1 . ILE 92 92 19722 1 . ALA 93 93 19722 1 . LEU 94 94 19722 1 . GLY 95 95 19722 1 . ASP 96 96 19722 1 . THR 97 97 19722 1 . LEU 98 98 19722 1 . THR 99 99 19722 1 . GLY 100 100 19722 1 . GLY 101 101 19722 1 . ALA 102 102 19722 1 . SER 103 103 19722 1 . SER 104 104 19722 1 . GLY 105 105 19722 1 . GLY 106 106 19722 1 . TYR 107 107 19722 1 . ALA 108 108 19722 1 . LEU 109 109 19722 1 . ASP 110 110 19722 1 . SER 111 111 19722 1 . GLN 112 112 19722 1 . GLU 113 113 19722 1 . VAL 114 114 19722 1 . SER 115 115 19722 1 . PHE 116 116 19722 1 . SER 117 117 19722 1 . ASN 118 118 19722 1 . LEU 119 119 19722 1 . GLY 120 120 19722 1 . LEU 121 121 19722 1 . ASP 122 122 19722 1 . SER 123 123 19722 1 . PRO 124 124 19722 1 . ILE 125 125 19722 1 . ALA 126 126 19722 1 . GLN 127 127 19722 1 . GLY 128 128 19722 1 . ARG 129 129 19722 1 . ASP 130 130 19722 1 . GLY 131 131 19722 1 . THR 132 132 19722 1 . VAL 133 133 19722 1 . HIS 134 134 19722 1 . LYS 135 135 19722 1 . VAL 136 136 19722 1 . VAL 137 137 19722 1 . TYR 138 138 19722 1 . GLY 139 139 19722 1 . LEU 140 140 19722 1 . MET 141 141 19722 1 . SER 142 142 19722 1 . GLY 143 143 19722 1 . ASP 144 144 19722 1 . SER 145 145 19722 1 . SER 146 146 19722 1 . ALA 147 147 19722 1 . LEU 148 148 19722 1 . GLN 149 149 19722 1 . GLY 150 150 19722 1 . GLN 151 151 19722 1 . ILE 152 152 19722 1 . ASP 153 153 19722 1 . ALA 154 154 19722 1 . LEU 155 155 19722 1 . LEU 156 156 19722 1 . LYS 157 157 19722 1 . ALA 158 158 19722 1 . VAL 159 159 19722 1 . ASP 160 160 19722 1 . PRO 161 161 19722 1 . SER 162 162 19722 1 . LEU 163 163 19722 1 . SER 164 164 19722 1 . ILE 165 165 19722 1 . ASN 166 166 19722 1 . SER 167 167 19722 1 . THR 168 168 19722 1 . PHE 169 169 19722 1 . ASP 170 170 19722 1 . GLN 171 171 19722 1 . LEU 172 172 19722 1 . ALA 173 173 19722 1 . ALA 174 174 19722 1 . ALA 175 175 19722 1 . GLY 176 176 19722 1 . VAL 177 177 19722 1 . ALA 178 178 19722 1 . HIS 179 179 19722 1 . ALA 180 180 19722 1 . THR 181 181 19722 1 . PRO 182 182 19722 1 . ALA 183 183 19722 1 . ALA 184 184 19722 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19722 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $H83A_apo-HasAp . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 19722 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19722 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $H83A_apo-HasAp . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . 'pET 11a' . . . . . . 19722 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19722 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'H83A apo-HasAp' '[U-99% 13C; U-99% 15N]' . . 1 $H83A_apo-HasAp . protein 5 . . mM . . . . 19722 1 2 H2O . . . . . . solvent 95 . . % . . . . 19722 1 3 D2O . . . . . . solvent 5 . . % . . . . 19722 1 4 HPO4- . . . . . . buffer 20 . . mM . . . . 19722 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19722 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 19722 1 pH 7.0 . pH 19722 1 pressure 1 . atm 19722 1 temperature 305 . K 19722 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19722 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19722 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19722 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19722 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19722 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19722 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19722 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19722 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19722 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19722 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19722 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19722 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19722 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19722 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19722 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19722 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19722 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19722 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 19722 1 2 '3D HNCA' 1 $sample_1 isotropic 19722 1 3 '3D HN(CO)CA' 1 $sample_1 isotropic 19722 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER CA C 13 57.37 . . . . . . . 2 SER CA . 19722 1 2 . 1 1 3 3 ILE H H 1 8.5 . . . . . . . 3 ILE H . 19722 1 3 . 1 1 3 3 ILE CA C 13 61.43 . . . . . . . 3 ILE CA . 19722 1 4 . 1 1 3 3 ILE N N 15 122.11 . . . . . . . 3 ILE N . 19722 1 5 . 1 1 4 4 SER H H 1 8 . . . . . . . 4 SER H . 19722 1 6 . 1 1 4 4 SER CA C 13 56.28 . . . . . . . 4 SER CA . 19722 1 7 . 1 1 4 4 SER N N 15 118.62 . . . . . . . 4 SER N . 19722 1 8 . 1 1 5 5 ILE H H 1 8.64 . . . . . . . 5 ILE H . 19722 1 9 . 1 1 5 5 ILE CA C 13 59.92 . . . . . . . 5 ILE CA . 19722 1 10 . 1 1 5 5 ILE N N 15 127 . . . . . . . 5 ILE N . 19722 1 11 . 1 1 6 6 SER H H 1 8.79 . . . . . . . 6 SER H . 19722 1 12 . 1 1 6 6 SER CA C 13 56.19 . . . . . . . 6 SER CA . 19722 1 13 . 1 1 6 6 SER N N 15 124.24 . . . . . . . 6 SER N . 19722 1 14 . 1 1 7 7 TYR H H 1 7.87 . . . . . . . 7 TYR H . 19722 1 15 . 1 1 7 7 TYR CA C 13 54.66 . . . . . . . 7 TYR CA . 19722 1 16 . 1 1 7 7 TYR N N 15 119.99 . . . . . . . 7 TYR N . 19722 1 17 . 1 1 9 9 THR H H 1 8.45 . . . . . . . 9 THR H . 19722 1 18 . 1 1 9 9 THR N N 15 118.76 . . . . . . . 9 THR N . 19722 1 19 . 1 1 13 13 GLY CA C 13 44.78 . . . . . . . 13 GLY CA . 19722 1 20 . 1 1 14 14 TRP H H 1 8.66 . . . . . . . 14 TRP H . 19722 1 21 . 1 1 14 14 TRP CA C 13 56.88 . . . . . . . 14 TRP CA . 19722 1 22 . 1 1 14 14 TRP N N 15 122.79 . . . . . . . 14 TRP N . 19722 1 23 . 1 1 15 15 THR H H 1 8.73 . . . . . . . 15 THR H . 19722 1 24 . 1 1 15 15 THR CA C 13 59.89 . . . . . . . 15 THR CA . 19722 1 25 . 1 1 15 15 THR N N 15 109.02 . . . . . . . 15 THR N . 19722 1 26 . 1 1 16 16 VAL H H 1 7.22 . . . . . . . 16 VAL H . 19722 1 27 . 1 1 16 16 VAL CA C 13 66.39 . . . . . . . 16 VAL CA . 19722 1 28 . 1 1 16 16 VAL N N 15 120.03 . . . . . . . 16 VAL N . 19722 1 29 . 1 1 17 17 ALA H H 1 8.48 . . . . . . . 17 ALA H . 19722 1 30 . 1 1 17 17 ALA CA C 13 55.18 . . . . . . . 17 ALA CA . 19722 1 31 . 1 1 17 17 ALA N N 15 119.69 . . . . . . . 17 ALA N . 19722 1 32 . 1 1 18 18 ASP H H 1 8.36 . . . . . . . 18 ASP H . 19722 1 33 . 1 1 18 18 ASP CA C 13 57.22 . . . . . . . 18 ASP CA . 19722 1 34 . 1 1 18 18 ASP N N 15 119.46 . . . . . . . 18 ASP N . 19722 1 35 . 1 1 19 19 TYR H H 1 8.79 . . . . . . . 19 TYR H . 19722 1 36 . 1 1 19 19 TYR CA C 13 63.3 . . . . . . . 19 TYR CA . 19722 1 37 . 1 1 19 19 TYR N N 15 122.7 . . . . . . . 19 TYR N . 19722 1 38 . 1 1 20 20 LEU H H 1 8.73 . . . . . . . 20 LEU H . 19722 1 39 . 1 1 20 20 LEU CA C 13 58.21 . . . . . . . 20 LEU CA . 19722 1 40 . 1 1 20 20 LEU N N 15 119.37 . . . . . . . 20 LEU N . 19722 1 41 . 1 1 21 21 ALA H H 1 8.13 . . . . . . . 21 ALA H . 19722 1 42 . 1 1 21 21 ALA CA C 13 54.85 . . . . . . . 21 ALA CA . 19722 1 43 . 1 1 21 21 ALA N N 15 119.92 . . . . . . . 21 ALA N . 19722 1 44 . 1 1 22 22 ASP H H 1 7.81 . . . . . . . 22 ASP H . 19722 1 45 . 1 1 22 22 ASP CA C 13 58.47 . . . . . . . 22 ASP CA . 19722 1 46 . 1 1 22 22 ASP N N 15 122.21 . . . . . . . 22 ASP N . 19722 1 47 . 1 1 23 23 TRP H H 1 8.7 . . . . . . . 23 TRP H . 19722 1 48 . 1 1 23 23 TRP CA C 13 63.57 . . . . . . . 23 TRP CA . 19722 1 49 . 1 1 23 23 TRP N N 15 119.79 . . . . . . . 23 TRP N . 19722 1 50 . 1 1 24 24 SER H H 1 8.76 . . . . . . . 24 SER H . 19722 1 51 . 1 1 24 24 SER CA C 13 63.58 . . . . . . . 24 SER CA . 19722 1 52 . 1 1 24 24 SER N N 15 114.43 . . . . . . . 24 SER N . 19722 1 53 . 1 1 25 25 ALA H H 1 7.85 . . . . . . . 25 ALA H . 19722 1 54 . 1 1 25 25 ALA CA C 13 54.6 . . . . . . . 25 ALA CA . 19722 1 55 . 1 1 25 25 ALA N N 15 125.6 . . . . . . . 25 ALA N . 19722 1 56 . 1 1 26 26 TYR H H 1 8.19 . . . . . . . 26 TYR H . 19722 1 57 . 1 1 26 26 TYR CA C 13 56.83 . . . . . . . 26 TYR CA . 19722 1 58 . 1 1 26 26 TYR N N 15 121 . . . . . . . 26 TYR N . 19722 1 59 . 1 1 27 27 PHE H H 1 8.64 . . . . . . . 27 PHE H . 19722 1 60 . 1 1 27 27 PHE CA C 13 60.92 . . . . . . . 27 PHE CA . 19722 1 61 . 1 1 27 27 PHE N N 15 122.77 . . . . . . . 27 PHE N . 19722 1 62 . 1 1 28 28 GLY H H 1 7.31 . . . . . . . 28 GLY H . 19722 1 63 . 1 1 28 28 GLY CA C 13 45.82 . . . . . . . 28 GLY CA . 19722 1 64 . 1 1 28 28 GLY N N 15 102.41 . . . . . . . 28 GLY N . 19722 1 65 . 1 1 29 29 ASP H H 1 7.48 . . . . . . . 29 ASP H . 19722 1 66 . 1 1 29 29 ASP CA C 13 54.29 . . . . . . . 29 ASP CA . 19722 1 67 . 1 1 29 29 ASP N N 15 119.28 . . . . . . . 29 ASP N . 19722 1 68 . 1 1 30 30 VAL H H 1 7.62 . . . . . . . 30 VAL H . 19722 1 69 . 1 1 30 30 VAL CA C 13 63.84 . . . . . . . 30 VAL CA . 19722 1 70 . 1 1 30 30 VAL N N 15 127.99 . . . . . . . 30 VAL N . 19722 1 71 . 1 1 31 31 ASN H H 1 7.99 . . . . . . . 31 ASN H . 19722 1 72 . 1 1 31 31 ASN CA C 13 54.53 . . . . . . . 31 ASN CA . 19722 1 73 . 1 1 31 31 ASN N N 15 115.13 . . . . . . . 31 ASN N . 19722 1 74 . 1 1 32 32 HIS H H 1 8.26 . . . . . . . 32 HIS H . 19722 1 75 . 1 1 32 32 HIS CA C 13 59.63 . . . . . . . 32 HIS CA . 19722 1 76 . 1 1 32 32 HIS N N 15 118.51 . . . . . . . 32 HIS N . 19722 1 77 . 1 1 33 33 ARG H H 1 7.26 . . . . . . . 33 ARG H . 19722 1 78 . 1 1 33 33 ARG CA C 13 52.66 . . . . . . . 33 ARG CA . 19722 1 79 . 1 1 33 33 ARG N N 15 115.4 . . . . . . . 33 ARG N . 19722 1 80 . 1 1 34 34 PRO CA C 13 63.58 . . . . . . . 34 PRO CA . 19722 1 81 . 1 1 35 35 GLY H H 1 8.64 . . . . . . . 35 GLY H . 19722 1 82 . 1 1 35 35 GLY CA C 13 45.29 . . . . . . . 35 GLY CA . 19722 1 83 . 1 1 35 35 GLY N N 15 111.77 . . . . . . . 35 GLY N . 19722 1 84 . 1 1 36 36 GLN H H 1 7.9 . . . . . . . 36 GLN H . 19722 1 85 . 1 1 36 36 GLN CA C 13 55.12 . . . . . . . 36 GLN CA . 19722 1 86 . 1 1 36 36 GLN N N 15 118.85 . . . . . . . 36 GLN N . 19722 1 87 . 1 1 37 37 VAL H H 1 8.41 . . . . . . . 37 VAL H . 19722 1 88 . 1 1 37 37 VAL CA C 13 59.92 . . . . . . . 37 VAL CA . 19722 1 89 . 1 1 37 37 VAL N N 15 117.53 . . . . . . . 37 VAL N . 19722 1 90 . 1 1 38 38 VAL H H 1 8.37 . . . . . . . 38 VAL H . 19722 1 91 . 1 1 38 38 VAL CA C 13 61.57 . . . . . . . 38 VAL CA . 19722 1 92 . 1 1 38 38 VAL N N 15 124.22 . . . . . . . 38 VAL N . 19722 1 93 . 1 1 39 39 ASP H H 1 10.75 . . . . . . . 39 ASP H . 19722 1 94 . 1 1 39 39 ASP CA C 13 53.68 . . . . . . . 39 ASP CA . 19722 1 95 . 1 1 39 39 ASP N N 15 131.59 . . . . . . . 39 ASP N . 19722 1 96 . 1 1 40 40 GLY H H 1 9.61 . . . . . . . 40 GLY H . 19722 1 97 . 1 1 40 40 GLY CA C 13 46.12 . . . . . . . 40 GLY CA . 19722 1 98 . 1 1 40 40 GLY N N 15 113.19 . . . . . . . 40 GLY N . 19722 1 99 . 1 1 42 42 ASN H H 1 7.87 . . . . . . . 42 ASN H . 19722 1 100 . 1 1 42 42 ASN CA C 13 52.34 . . . . . . . 42 ASN CA . 19722 1 101 . 1 1 42 42 ASN N N 15 121.58 . . . . . . . 42 ASN N . 19722 1 102 . 1 1 43 43 THR H H 1 8.45 . . . . . . . 43 THR H . 19722 1 103 . 1 1 43 43 THR CA C 13 61.88 . . . . . . . 43 THR CA . 19722 1 104 . 1 1 43 43 THR N N 15 114.5 . . . . . . . 43 THR N . 19722 1 105 . 1 1 44 44 GLY H H 1 7.97 . . . . . . . 44 GLY H . 19722 1 106 . 1 1 44 44 GLY CA C 13 44.48 . . . . . . . 44 GLY CA . 19722 1 107 . 1 1 44 44 GLY N N 15 109.41 . . . . . . . 44 GLY N . 19722 1 108 . 1 1 45 45 GLY H H 1 8.19 . . . . . . . 45 GLY H . 19722 1 109 . 1 1 45 45 GLY CA C 13 44.15 . . . . . . . 45 GLY CA . 19722 1 110 . 1 1 45 45 GLY N N 15 108.64 . . . . . . . 45 GLY N . 19722 1 111 . 1 1 46 46 PHE H H 1 8.94 . . . . . . . 46 PHE H . 19722 1 112 . 1 1 46 46 PHE CA C 13 58.21 . . . . . . . 46 PHE CA . 19722 1 113 . 1 1 46 46 PHE N N 15 116.17 . . . . . . . 46 PHE N . 19722 1 114 . 1 1 47 47 ASN H H 1 8.69 . . . . . . . 47 ASN H . 19722 1 115 . 1 1 47 47 ASN CA C 13 48.79 . . . . . . . 47 ASN CA . 19722 1 116 . 1 1 47 47 ASN N N 15 116.21 . . . . . . . 47 ASN N . 19722 1 117 . 1 1 48 48 PRO CA C 13 65.56 . . . . . . . 48 PRO CA . 19722 1 118 . 1 1 49 49 GLY H H 1 7.88 . . . . . . . 49 GLY H . 19722 1 119 . 1 1 49 49 GLY CA C 13 45.84 . . . . . . . 49 GLY CA . 19722 1 120 . 1 1 49 49 GLY N N 15 105.83 . . . . . . . 49 GLY N . 19722 1 121 . 1 1 50 50 PRO CA C 13 64.3 . . . . . . . 50 PRO CA . 19722 1 122 . 1 1 51 51 PHE H H 1 8.72 . . . . . . . 51 PHE H . 19722 1 123 . 1 1 51 51 PHE CA C 13 56.73 . . . . . . . 51 PHE CA . 19722 1 124 . 1 1 51 51 PHE N N 15 116.67 . . . . . . . 51 PHE N . 19722 1 125 . 1 1 52 52 ASP H H 1 6.5 . . . . . . . 52 ASP H . 19722 1 126 . 1 1 52 52 ASP CA C 13 52.02 . . . . . . . 52 ASP CA . 19722 1 127 . 1 1 52 52 ASP N N 15 113.12 . . . . . . . 52 ASP N . 19722 1 128 . 1 1 53 53 GLY H H 1 8.56 . . . . . . . 53 GLY H . 19722 1 129 . 1 1 53 53 GLY CA C 13 47.25 . . . . . . . 53 GLY CA . 19722 1 130 . 1 1 53 53 GLY N N 15 106.71 . . . . . . . 53 GLY N . 19722 1 131 . 1 1 54 54 SER H H 1 8.61 . . . . . . . 54 SER H . 19722 1 132 . 1 1 54 54 SER CA C 13 58.14 . . . . . . . 54 SER CA . 19722 1 133 . 1 1 54 54 SER N N 15 114.21 . . . . . . . 54 SER N . 19722 1 134 . 1 1 55 55 GLN H H 1 7.95 . . . . . . . 55 GLN H . 19722 1 135 . 1 1 55 55 GLN CA C 13 54.01 . . . . . . . 55 GLN CA . 19722 1 136 . 1 1 55 55 GLN N N 15 116.68 . . . . . . . 55 GLN N . 19722 1 137 . 1 1 56 56 TYR H H 1 9.08 . . . . . . . 56 TYR H . 19722 1 138 . 1 1 56 56 TYR CA C 13 57.41 . . . . . . . 56 TYR CA . 19722 1 139 . 1 1 56 56 TYR N N 15 121.71 . . . . . . . 56 TYR N . 19722 1 140 . 1 1 57 57 ALA H H 1 7.7 . . . . . . . 57 ALA H . 19722 1 141 . 1 1 57 57 ALA CA C 13 48.44 . . . . . . . 57 ALA CA . 19722 1 142 . 1 1 57 57 ALA N N 15 130.7 . . . . . . . 57 ALA N . 19722 1 143 . 1 1 58 58 LEU H H 1 7.19 . . . . . . . 58 LEU H . 19722 1 144 . 1 1 58 58 LEU CA C 13 54.59 . . . . . . . 58 LEU CA . 19722 1 145 . 1 1 58 58 LEU N N 15 120.26 . . . . . . . 58 LEU N . 19722 1 146 . 1 1 59 59 LYS CA C 13 52.94 . . . . . . . 59 LYS CA . 19722 1 147 . 1 1 60 60 SER H H 1 8.2 . . . . . . . 60 SER H . 19722 1 148 . 1 1 60 60 SER CA C 13 57.86 . . . . . . . 60 SER CA . 19722 1 149 . 1 1 60 60 SER N N 15 119.12 . . . . . . . 60 SER N . 19722 1 150 . 1 1 61 61 THR H H 1 8.03 . . . . . . . 61 THR H . 19722 1 151 . 1 1 61 61 THR CA C 13 62.49 . . . . . . . 61 THR CA . 19722 1 152 . 1 1 61 61 THR N N 15 113.03 . . . . . . . 61 THR N . 19722 1 153 . 1 1 62 62 ALA H H 1 8.54 . . . . . . . 62 ALA H . 19722 1 154 . 1 1 62 62 ALA CA C 13 52.13 . . . . . . . 62 ALA CA . 19722 1 155 . 1 1 62 62 ALA N N 15 126.67 . . . . . . . 62 ALA N . 19722 1 156 . 1 1 63 63 SER H H 1 7.56 . . . . . . . 63 SER H . 19722 1 157 . 1 1 63 63 SER CA C 13 56.19 . . . . . . . 63 SER CA . 19722 1 158 . 1 1 63 63 SER N N 15 112.2 . . . . . . . 63 SER N . 19722 1 159 . 1 1 64 64 ASP H H 1 9.34 . . . . . . . 64 ASP H . 19722 1 160 . 1 1 64 64 ASP CA C 13 53.72 . . . . . . . 64 ASP CA . 19722 1 161 . 1 1 64 64 ASP N N 15 116.16 . . . . . . . 64 ASP N . 19722 1 162 . 1 1 65 65 ALA H H 1 7.38 . . . . . . . 65 ALA H . 19722 1 163 . 1 1 65 65 ALA CA C 13 53.4 . . . . . . . 65 ALA CA . 19722 1 164 . 1 1 65 65 ALA N N 15 123.53 . . . . . . . 65 ALA N . 19722 1 165 . 1 1 66 66 ALA H H 1 9.05 . . . . . . . 66 ALA H . 19722 1 166 . 1 1 66 66 ALA CA C 13 51.04 . . . . . . . 66 ALA CA . 19722 1 167 . 1 1 66 66 ALA N N 15 121.71 . . . . . . . 66 ALA N . 19722 1 168 . 1 1 67 67 PHE H H 1 8.51 . . . . . . . 67 PHE H . 19722 1 169 . 1 1 67 67 PHE CA C 13 55.13 . . . . . . . 67 PHE CA . 19722 1 170 . 1 1 67 67 PHE N N 15 115.02 . . . . . . . 67 PHE N . 19722 1 171 . 1 1 68 68 ILE H H 1 8.96 . . . . . . . 68 ILE H . 19722 1 172 . 1 1 68 68 ILE CA C 13 61.16 . . . . . . . 68 ILE CA . 19722 1 173 . 1 1 68 68 ILE N N 15 115.41 . . . . . . . 68 ILE N . 19722 1 174 . 1 1 69 69 ALA H H 1 10.06 . . . . . . . 69 ALA H . 19722 1 175 . 1 1 69 69 ALA CA C 13 50.04 . . . . . . . 69 ALA CA . 19722 1 176 . 1 1 69 69 ALA N N 15 135.45 . . . . . . . 69 ALA N . 19722 1 177 . 1 1 70 70 GLY H H 1 9.26 . . . . . . . 70 GLY H . 19722 1 178 . 1 1 70 70 GLY CA C 13 43.32 . . . . . . . 70 GLY CA . 19722 1 179 . 1 1 70 70 GLY N N 15 110.75 . . . . . . . 70 GLY N . 19722 1 180 . 1 1 71 71 GLY H H 1 8.51 . . . . . . . 71 GLY H . 19722 1 181 . 1 1 71 71 GLY CA C 13 46.36 . . . . . . . 71 GLY CA . 19722 1 182 . 1 1 71 71 GLY N N 15 111.56 . . . . . . . 71 GLY N . 19722 1 183 . 1 1 72 72 ASP H H 1 9.41 . . . . . . . 72 ASP H . 19722 1 184 . 1 1 72 72 ASP CA C 13 54.29 . . . . . . . 72 ASP CA . 19722 1 185 . 1 1 72 72 ASP N N 15 129.29 . . . . . . . 72 ASP N . 19722 1 186 . 1 1 73 73 LEU H H 1 8.39 . . . . . . . 73 LEU H . 19722 1 187 . 1 1 73 73 LEU CA C 13 54.01 . . . . . . . 73 LEU CA . 19722 1 188 . 1 1 73 73 LEU N N 15 123.49 . . . . . . . 73 LEU N . 19722 1 189 . 1 1 74 74 HIS H H 1 8.1 . . . . . . . 74 HIS H . 19722 1 190 . 1 1 74 74 HIS CA C 13 54.37 . . . . . . . 74 HIS CA . 19722 1 191 . 1 1 74 74 HIS N N 15 117.01 . . . . . . . 74 HIS N . 19722 1 192 . 1 1 79 79 SER H H 1 7.66 . . . . . . . 79 SER H . 19722 1 193 . 1 1 79 79 SER CA C 13 65.8 . . . . . . . 79 SER CA . 19722 1 194 . 1 1 79 79 SER N N 15 119.98 . . . . . . . 79 SER N . 19722 1 195 . 1 1 80 80 ASN H H 1 7.77 . . . . . . . 80 ASN H . 19722 1 196 . 1 1 80 80 ASN CA C 13 58.22 . . . . . . . 80 ASN CA . 19722 1 197 . 1 1 80 80 ASN N N 15 117.46 . . . . . . . 80 ASN N . 19722 1 198 . 1 1 86 86 TRP CA C 13 55.43 . . . . . . . 86 TRP CA . 19722 1 199 . 1 1 87 87 GLY H H 1 8.3 . . . . . . . 87 GLY H . 19722 1 200 . 1 1 87 87 GLY CA C 13 43.05 . . . . . . . 87 GLY CA . 19722 1 201 . 1 1 87 87 GLY N N 15 105.87 . . . . . . . 87 GLY N . 19722 1 202 . 1 1 88 88 LYS H H 1 8.41 . . . . . . . 88 LYS H . 19722 1 203 . 1 1 88 88 LYS CA C 13 54.82 . . . . . . . 88 LYS CA . 19722 1 204 . 1 1 88 88 LYS N N 15 120.99 . . . . . . . 88 LYS N . 19722 1 205 . 1 1 89 89 LEU H H 1 8.73 . . . . . . . 89 LEU H . 19722 1 206 . 1 1 89 89 LEU CA C 13 53.44 . . . . . . . 89 LEU CA . 19722 1 207 . 1 1 89 89 LEU N N 15 126.36 . . . . . . . 89 LEU N . 19722 1 208 . 1 1 90 90 ASP H H 1 9.3 . . . . . . . 90 ASP H . 19722 1 209 . 1 1 90 90 ASP CA C 13 54.85 . . . . . . . 90 ASP CA . 19722 1 210 . 1 1 90 90 ASP N N 15 124.84 . . . . . . . 90 ASP N . 19722 1 211 . 1 1 91 91 SER H H 1 8.44 . . . . . . . 91 SER H . 19722 1 212 . 1 1 91 91 SER CA C 13 56.62 . . . . . . . 91 SER CA . 19722 1 213 . 1 1 91 91 SER N N 15 111.25 . . . . . . . 91 SER N . 19722 1 214 . 1 1 92 92 ILE H H 1 9 . . . . . . . 92 ILE H . 19722 1 215 . 1 1 92 92 ILE CA C 13 58.81 . . . . . . . 92 ILE CA . 19722 1 216 . 1 1 92 92 ILE N N 15 120.1 . . . . . . . 92 ILE N . 19722 1 217 . 1 1 93 93 ALA H H 1 8.92 . . . . . . . 93 ALA H . 19722 1 218 . 1 1 93 93 ALA CA C 13 50.34 . . . . . . . 93 ALA CA . 19722 1 219 . 1 1 93 93 ALA N N 15 130.8 . . . . . . . 93 ALA N . 19722 1 220 . 1 1 94 94 LEU H H 1 8.87 . . . . . . . 94 LEU H . 19722 1 221 . 1 1 94 94 LEU CA C 13 53.71 . . . . . . . 94 LEU CA . 19722 1 222 . 1 1 94 94 LEU N N 15 121.23 . . . . . . . 94 LEU N . 19722 1 223 . 1 1 95 95 GLY H H 1 8.59 . . . . . . . 95 GLY H . 19722 1 224 . 1 1 95 95 GLY CA C 13 47.24 . . . . . . . 95 GLY CA . 19722 1 225 . 1 1 95 95 GLY N N 15 108.31 . . . . . . . 95 GLY N . 19722 1 226 . 1 1 96 96 ASP H H 1 8.85 . . . . . . . 96 ASP H . 19722 1 227 . 1 1 96 96 ASP CA C 13 54.28 . . . . . . . 96 ASP CA . 19722 1 228 . 1 1 96 96 ASP N N 15 127.04 . . . . . . . 96 ASP N . 19722 1 229 . 1 1 97 97 THR H H 1 8.95 . . . . . . . 97 THR H . 19722 1 230 . 1 1 97 97 THR CA C 13 68.9 . . . . . . . 97 THR CA . 19722 1 231 . 1 1 97 97 THR N N 15 114.54 . . . . . . . 97 THR N . 19722 1 232 . 1 1 98 98 LEU H H 1 7.85 . . . . . . . 98 LEU H . 19722 1 233 . 1 1 98 98 LEU N N 15 126.83 . . . . . . . 98 LEU N . 19722 1 234 . 1 1 99 99 THR H H 1 9.02 . . . . . . . 99 THR H . 19722 1 235 . 1 1 99 99 THR CA C 13 59.88 . . . . . . . 99 THR CA . 19722 1 236 . 1 1 99 99 THR N N 15 115.79 . . . . . . . 99 THR N . 19722 1 237 . 1 1 100 100 GLY H H 1 8.2 . . . . . . . 100 GLY H . 19722 1 238 . 1 1 100 100 GLY CA C 13 45 . . . . . . . 100 GLY CA . 19722 1 239 . 1 1 100 100 GLY N N 15 107.18 . . . . . . . 100 GLY N . 19722 1 240 . 1 1 101 101 GLY H H 1 6.58 . . . . . . . 101 GLY H . 19722 1 241 . 1 1 101 101 GLY CA C 13 43.3 . . . . . . . 101 GLY CA . 19722 1 242 . 1 1 101 101 GLY N N 15 106.42 . . . . . . . 101 GLY N . 19722 1 243 . 1 1 102 102 ALA H H 1 8.56 . . . . . . . 102 ALA H . 19722 1 244 . 1 1 102 102 ALA CA C 13 55 . . . . . . . 102 ALA CA . 19722 1 245 . 1 1 102 102 ALA N N 15 122.88 . . . . . . . 102 ALA N . 19722 1 246 . 1 1 103 103 SER CA C 13 59.49 . . . . . . . 103 SER CA . 19722 1 247 . 1 1 104 104 SER H H 1 7.3 . . . . . . . 104 SER H . 19722 1 248 . 1 1 104 104 SER CA C 13 57.44 . . . . . . . 104 SER CA . 19722 1 249 . 1 1 104 104 SER N N 15 114.74 . . . . . . . 104 SER N . 19722 1 250 . 1 1 105 105 GLY H H 1 7.87 . . . . . . . 105 GLY H . 19722 1 251 . 1 1 105 105 GLY CA C 13 45.26 . . . . . . . 105 GLY CA . 19722 1 252 . 1 1 105 105 GLY N N 15 108.94 . . . . . . . 105 GLY N . 19722 1 253 . 1 1 106 106 GLY H H 1 7.57 . . . . . . . 106 GLY H . 19722 1 254 . 1 1 106 106 GLY CA C 13 43.83 . . . . . . . 106 GLY CA . 19722 1 255 . 1 1 106 106 GLY N N 15 107.39 . . . . . . . 106 GLY N . 19722 1 256 . 1 1 107 107 TYR H H 1 9.33 . . . . . . . 107 TYR H . 19722 1 257 . 1 1 107 107 TYR CA C 13 59.06 . . . . . . . 107 TYR CA . 19722 1 258 . 1 1 107 107 TYR N N 15 121 . . . . . . . 107 TYR N . 19722 1 259 . 1 1 108 108 ALA H H 1 8.61 . . . . . . . 108 ALA H . 19722 1 260 . 1 1 108 108 ALA CA C 13 51.05 . . . . . . . 108 ALA CA . 19722 1 261 . 1 1 108 108 ALA N N 15 123.69 . . . . . . . 108 ALA N . 19722 1 262 . 1 1 109 109 LEU H H 1 8.19 . . . . . . . 109 LEU H . 19722 1 263 . 1 1 109 109 LEU CA C 13 52.61 . . . . . . . 109 LEU CA . 19722 1 264 . 1 1 109 109 LEU N N 15 119.96 . . . . . . . 109 LEU N . 19722 1 265 . 1 1 110 110 ASP H H 1 9.11 . . . . . . . 110 ASP H . 19722 1 266 . 1 1 110 110 ASP CA C 13 56.84 . . . . . . . 110 ASP CA . 19722 1 267 . 1 1 110 110 ASP N N 15 124.82 . . . . . . . 110 ASP N . 19722 1 268 . 1 1 111 111 SER H H 1 7.72 . . . . . . . 111 SER H . 19722 1 269 . 1 1 111 111 SER CA C 13 55.68 . . . . . . . 111 SER CA . 19722 1 270 . 1 1 111 111 SER N N 15 110.21 . . . . . . . 111 SER N . 19722 1 271 . 1 1 112 112 GLN H H 1 8.95 . . . . . . . 112 GLN H . 19722 1 272 . 1 1 112 112 GLN CA C 13 56.26 . . . . . . . 112 GLN CA . 19722 1 273 . 1 1 112 112 GLN N N 15 127.77 . . . . . . . 112 GLN N . 19722 1 274 . 1 1 113 113 GLU H H 1 8.65 . . . . . . . 113 GLU H . 19722 1 275 . 1 1 113 113 GLU CA C 13 58.49 . . . . . . . 113 GLU CA . 19722 1 276 . 1 1 113 113 GLU N N 15 129.79 . . . . . . . 113 GLU N . 19722 1 277 . 1 1 114 114 VAL H H 1 7.22 . . . . . . . 114 VAL H . 19722 1 278 . 1 1 114 114 VAL CA C 13 60.2 . . . . . . . 114 VAL CA . 19722 1 279 . 1 1 114 114 VAL N N 15 115.55 . . . . . . . 114 VAL N . 19722 1 280 . 1 1 115 115 SER H H 1 8.63 . . . . . . . 115 SER H . 19722 1 281 . 1 1 115 115 SER CA C 13 56 . . . . . . . 115 SER CA . 19722 1 282 . 1 1 115 115 SER N N 15 117.58 . . . . . . . 115 SER N . 19722 1 283 . 1 1 116 116 PHE H H 1 9.25 . . . . . . . 116 PHE H . 19722 1 284 . 1 1 116 116 PHE CA C 13 55.72 . . . . . . . 116 PHE CA . 19722 1 285 . 1 1 116 116 PHE N N 15 123.12 . . . . . . . 116 PHE N . 19722 1 286 . 1 1 117 117 SER H H 1 9.41 . . . . . . . 117 SER H . 19722 1 287 . 1 1 117 117 SER CA C 13 57.53 . . . . . . . 117 SER CA . 19722 1 288 . 1 1 117 117 SER N N 15 118.14 . . . . . . . 117 SER N . 19722 1 289 . 1 1 118 118 ASN H H 1 8.2 . . . . . . . 118 ASN H . 19722 1 290 . 1 1 118 118 ASN CA C 13 53.46 . . . . . . . 118 ASN CA . 19722 1 291 . 1 1 118 118 ASN N N 15 118.04 . . . . . . . 118 ASN N . 19722 1 292 . 1 1 119 119 LEU H H 1 8.78 . . . . . . . 119 LEU H . 19722 1 293 . 1 1 119 119 LEU CA C 13 57.08 . . . . . . . 119 LEU CA . 19722 1 294 . 1 1 119 119 LEU N N 15 115.11 . . . . . . . 119 LEU N . 19722 1 295 . 1 1 120 120 GLY H H 1 8.62 . . . . . . . 120 GLY H . 19722 1 296 . 1 1 120 120 GLY CA C 13 46.96 . . . . . . . 120 GLY CA . 19722 1 297 . 1 1 120 120 GLY N N 15 102.71 . . . . . . . 120 GLY N . 19722 1 298 . 1 1 121 121 LEU H H 1 7.25 . . . . . . . 121 LEU H . 19722 1 299 . 1 1 121 121 LEU CA C 13 54.27 . . . . . . . 121 LEU CA . 19722 1 300 . 1 1 121 121 LEU N N 15 118.18 . . . . . . . 121 LEU N . 19722 1 301 . 1 1 122 122 ASP H H 1 8.46 . . . . . . . 122 ASP H . 19722 1 302 . 1 1 122 122 ASP CA C 13 53.96 . . . . . . . 122 ASP CA . 19722 1 303 . 1 1 122 122 ASP N N 15 124.36 . . . . . . . 122 ASP N . 19722 1 304 . 1 1 123 123 SER H H 1 9.15 . . . . . . . 123 SER H . 19722 1 305 . 1 1 123 123 SER CA C 13 55.68 . . . . . . . 123 SER CA . 19722 1 306 . 1 1 123 123 SER N N 15 122.36 . . . . . . . 123 SER N . 19722 1 307 . 1 1 125 125 ILE H H 1 7.61 . . . . . . . 125 ILE H . 19722 1 308 . 1 1 125 125 ILE CA C 13 64.07 . . . . . . . 125 ILE CA . 19722 1 309 . 1 1 125 125 ILE N N 15 124.73 . . . . . . . 125 ILE N . 19722 1 310 . 1 1 126 126 ALA H H 1 7.4 . . . . . . . 126 ALA H . 19722 1 311 . 1 1 126 126 ALA N N 15 120.09 . . . . . . . 126 ALA N . 19722 1 312 . 1 1 127 127 GLN H H 1 6.94 . . . . . . . 127 GLN H . 19722 1 313 . 1 1 127 127 GLN CA C 13 56.55 . . . . . . . 127 GLN CA . 19722 1 314 . 1 1 127 127 GLN N N 15 113.38 . . . . . . . 127 GLN N . 19722 1 315 . 1 1 128 128 GLY H H 1 8.08 . . . . . . . 128 GLY H . 19722 1 316 . 1 1 128 128 GLY CA C 13 46.4 . . . . . . . 128 GLY CA . 19722 1 317 . 1 1 128 128 GLY N N 15 107.06 . . . . . . . 128 GLY N . 19722 1 318 . 1 1 130 130 ASP CA C 13 54.56 . . . . . . . 130 ASP CA . 19722 1 319 . 1 1 131 131 GLY H H 1 7.69 . . . . . . . 131 GLY H . 19722 1 320 . 1 1 131 131 GLY CA C 13 45.46 . . . . . . . 131 GLY CA . 19722 1 321 . 1 1 131 131 GLY N N 15 107.94 . . . . . . . 131 GLY N . 19722 1 322 . 1 1 132 132 THR H H 1 8.54 . . . . . . . 132 THR H . 19722 1 323 . 1 1 132 132 THR CA C 13 66.93 . . . . . . . 132 THR CA . 19722 1 324 . 1 1 132 132 THR N N 15 120.5 . . . . . . . 132 THR N . 19722 1 325 . 1 1 133 133 VAL H H 1 8.75 . . . . . . . 133 VAL H . 19722 1 326 . 1 1 133 133 VAL CA C 13 69.16 . . . . . . . 133 VAL CA . 19722 1 327 . 1 1 133 133 VAL N N 15 121.88 . . . . . . . 133 VAL N . 19722 1 328 . 1 1 134 134 HIS H H 1 8.36 . . . . . . . 134 HIS H . 19722 1 329 . 1 1 134 134 HIS CA C 13 62.16 . . . . . . . 134 HIS CA . 19722 1 330 . 1 1 134 134 HIS N N 15 120.69 . . . . . . . 134 HIS N . 19722 1 331 . 1 1 135 135 LYS H H 1 8.26 . . . . . . . 135 LYS H . 19722 1 332 . 1 1 135 135 LYS CA C 13 60.89 . . . . . . . 135 LYS CA . 19722 1 333 . 1 1 135 135 LYS N N 15 115.76 . . . . . . . 135 LYS N . 19722 1 334 . 1 1 136 136 VAL H H 1 8.55 . . . . . . . 136 VAL H . 19722 1 335 . 1 1 136 136 VAL CA C 13 66.62 . . . . . . . 136 VAL CA . 19722 1 336 . 1 1 136 136 VAL N N 15 116.52 . . . . . . . 136 VAL N . 19722 1 337 . 1 1 137 137 VAL H H 1 8.45 . . . . . . . 137 VAL H . 19722 1 338 . 1 1 137 137 VAL CA C 13 67.24 . . . . . . . 137 VAL CA . 19722 1 339 . 1 1 137 137 VAL N N 15 119.14 . . . . . . . 137 VAL N . 19722 1 340 . 1 1 138 138 TYR H H 1 9.54 . . . . . . . 138 TYR H . 19722 1 341 . 1 1 138 138 TYR CA C 13 61.33 . . . . . . . 138 TYR CA . 19722 1 342 . 1 1 138 138 TYR N N 15 121.13 . . . . . . . 138 TYR N . 19722 1 343 . 1 1 139 139 GLY H H 1 7.38 . . . . . . . 139 GLY H . 19722 1 344 . 1 1 139 139 GLY CA C 13 47.88 . . . . . . . 139 GLY CA . 19722 1 345 . 1 1 139 139 GLY N N 15 104.83 . . . . . . . 139 GLY N . 19722 1 346 . 1 1 140 140 LEU H H 1 7.18 . . . . . . . 140 LEU H . 19722 1 347 . 1 1 140 140 LEU CA C 13 58.17 . . . . . . . 140 LEU CA . 19722 1 348 . 1 1 140 140 LEU N N 15 122.89 . . . . . . . 140 LEU N . 19722 1 349 . 1 1 141 141 MET H H 1 7.84 . . . . . . . 141 MET H . 19722 1 350 . 1 1 141 141 MET CA C 13 59.3 . . . . . . . 141 MET CA . 19722 1 351 . 1 1 141 141 MET N N 15 116.24 . . . . . . . 141 MET N . 19722 1 352 . 1 1 142 142 SER H H 1 7.37 . . . . . . . 142 SER H . 19722 1 353 . 1 1 142 142 SER CA C 13 57.34 . . . . . . . 142 SER CA . 19722 1 354 . 1 1 142 142 SER N N 15 110.31 . . . . . . . 142 SER N . 19722 1 355 . 1 1 143 143 GLY H H 1 7.65 . . . . . . . 143 GLY H . 19722 1 356 . 1 1 143 143 GLY CA C 13 45.69 . . . . . . . 143 GLY CA . 19722 1 357 . 1 1 143 143 GLY N N 15 112.53 . . . . . . . 143 GLY N . 19722 1 358 . 1 1 144 144 ASP H H 1 8.05 . . . . . . . 144 ASP H . 19722 1 359 . 1 1 144 144 ASP CA C 13 52.59 . . . . . . . 144 ASP CA . 19722 1 360 . 1 1 144 144 ASP N N 15 121.07 . . . . . . . 144 ASP N . 19722 1 361 . 1 1 145 145 SER H H 1 8.53 . . . . . . . 145 SER H . 19722 1 362 . 1 1 145 145 SER CA C 13 57.61 . . . . . . . 145 SER CA . 19722 1 363 . 1 1 145 145 SER N N 15 118.6 . . . . . . . 145 SER N . 19722 1 364 . 1 1 146 146 SER H H 1 8.66 . . . . . . . 146 SER H . 19722 1 365 . 1 1 146 146 SER CA C 13 63.08 . . . . . . . 146 SER CA . 19722 1 366 . 1 1 146 146 SER N N 15 121.43 . . . . . . . 146 SER N . 19722 1 367 . 1 1 147 147 ALA H H 1 8.64 . . . . . . . 147 ALA H . 19722 1 368 . 1 1 147 147 ALA CA C 13 55.15 . . . . . . . 147 ALA CA . 19722 1 369 . 1 1 147 147 ALA N N 15 126.98 . . . . . . . 147 ALA N . 19722 1 370 . 1 1 148 148 LEU H H 1 8.05 . . . . . . . 148 LEU H . 19722 1 371 . 1 1 148 148 LEU CA C 13 58.18 . . . . . . . 148 LEU CA . 19722 1 372 . 1 1 148 148 LEU N N 15 119.82 . . . . . . . 148 LEU N . 19722 1 373 . 1 1 149 149 GLN H H 1 8.89 . . . . . . . 149 GLN H . 19722 1 374 . 1 1 149 149 GLN CA C 13 60.6 . . . . . . . 149 GLN CA . 19722 1 375 . 1 1 149 149 GLN N N 15 118.12 . . . . . . . 149 GLN N . 19722 1 376 . 1 1 150 150 GLY H H 1 7.78 . . . . . . . 150 GLY H . 19722 1 377 . 1 1 150 150 GLY CA C 13 46.95 . . . . . . . 150 GLY CA . 19722 1 378 . 1 1 150 150 GLY N N 15 103.62 . . . . . . . 150 GLY N . 19722 1 379 . 1 1 151 151 GLN H H 1 7.48 . . . . . . . 151 GLN H . 19722 1 380 . 1 1 151 151 GLN CA C 13 57.35 . . . . . . . 151 GLN CA . 19722 1 381 . 1 1 151 151 GLN N N 15 119.56 . . . . . . . 151 GLN N . 19722 1 382 . 1 1 152 152 ILE H H 1 8.38 . . . . . . . 152 ILE H . 19722 1 383 . 1 1 152 152 ILE CA C 13 63.88 . . . . . . . 152 ILE CA . 19722 1 384 . 1 1 152 152 ILE N N 15 118.52 . . . . . . . 152 ILE N . 19722 1 385 . 1 1 153 153 ASP H H 1 8.15 . . . . . . . 153 ASP H . 19722 1 386 . 1 1 153 153 ASP CA C 13 58.93 . . . . . . . 153 ASP CA . 19722 1 387 . 1 1 153 153 ASP N N 15 118.32 . . . . . . . 153 ASP N . 19722 1 388 . 1 1 154 154 ALA H H 1 7.13 . . . . . . . 154 ALA H . 19722 1 389 . 1 1 154 154 ALA CA C 13 55.09 . . . . . . . 154 ALA CA . 19722 1 390 . 1 1 154 154 ALA N N 15 117.17 . . . . . . . 154 ALA N . 19722 1 391 . 1 1 155 155 LEU H H 1 7.99 . . . . . . . 155 LEU H . 19722 1 392 . 1 1 155 155 LEU CA C 13 57.72 . . . . . . . 155 LEU CA . 19722 1 393 . 1 1 155 155 LEU N N 15 119.4 . . . . . . . 155 LEU N . 19722 1 394 . 1 1 156 156 LEU H H 1 8.48 . . . . . . . 156 LEU H . 19722 1 395 . 1 1 156 156 LEU CA C 13 57.93 . . . . . . . 156 LEU CA . 19722 1 396 . 1 1 156 156 LEU N N 15 120.6 . . . . . . . 156 LEU N . 19722 1 397 . 1 1 157 157 LYS H H 1 7.86 . . . . . . . 157 LYS H . 19722 1 398 . 1 1 157 157 LYS CA C 13 58.37 . . . . . . . 157 LYS CA . 19722 1 399 . 1 1 157 157 LYS N N 15 118.53 . . . . . . . 157 LYS N . 19722 1 400 . 1 1 158 158 ALA H H 1 7.23 . . . . . . . 158 ALA H . 19722 1 401 . 1 1 158 158 ALA CA C 13 53.46 . . . . . . . 158 ALA CA . 19722 1 402 . 1 1 158 158 ALA N N 15 118.19 . . . . . . . 158 ALA N . 19722 1 403 . 1 1 159 159 VAL H H 1 7.46 . . . . . . . 159 VAL H . 19722 1 404 . 1 1 159 159 VAL CA C 13 65.53 . . . . . . . 159 VAL CA . 19722 1 405 . 1 1 159 159 VAL N N 15 120.01 . . . . . . . 159 VAL N . 19722 1 406 . 1 1 160 160 ASP H H 1 7.7 . . . . . . . 160 ASP H . 19722 1 407 . 1 1 160 160 ASP CA C 13 52.15 . . . . . . . 160 ASP CA . 19722 1 408 . 1 1 160 160 ASP N N 15 118.72 . . . . . . . 160 ASP N . 19722 1 409 . 1 1 161 161 PRO CA C 13 64.41 . . . . . . . 161 PRO CA . 19722 1 410 . 1 1 162 162 SER H H 1 8.86 . . . . . . . 162 SER H . 19722 1 411 . 1 1 162 162 SER CA C 13 59.82 . . . . . . . 162 SER CA . 19722 1 412 . 1 1 162 162 SER N N 15 114.94 . . . . . . . 162 SER N . 19722 1 413 . 1 1 163 163 LEU H H 1 8.13 . . . . . . . 163 LEU H . 19722 1 414 . 1 1 163 163 LEU CA C 13 53.71 . . . . . . . 163 LEU CA . 19722 1 415 . 1 1 163 163 LEU N N 15 124.45 . . . . . . . 163 LEU N . 19722 1 416 . 1 1 164 164 SER H H 1 8.19 . . . . . . . 164 SER H . 19722 1 417 . 1 1 164 164 SER CA C 13 58.14 . . . . . . . 164 SER CA . 19722 1 418 . 1 1 164 164 SER N N 15 109.61 . . . . . . . 164 SER N . 19722 1 419 . 1 1 165 165 ILE H H 1 8.89 . . . . . . . 165 ILE H . 19722 1 420 . 1 1 165 165 ILE CA C 13 62.34 . . . . . . . 165 ILE CA . 19722 1 421 . 1 1 165 165 ILE N N 15 113.17 . . . . . . . 165 ILE N . 19722 1 422 . 1 1 166 166 ASN H H 1 8.4 . . . . . . . 166 ASN H . 19722 1 423 . 1 1 166 166 ASN CA C 13 53.39 . . . . . . . 166 ASN CA . 19722 1 424 . 1 1 166 166 ASN N N 15 116.47 . . . . . . . 166 ASN N . 19722 1 425 . 1 1 167 167 SER H H 1 7.87 . . . . . . . 167 SER H . 19722 1 426 . 1 1 167 167 SER CA C 13 60.17 . . . . . . . 167 SER CA . 19722 1 427 . 1 1 167 167 SER N N 15 119.38 . . . . . . . 167 SER N . 19722 1 428 . 1 1 168 168 THR H H 1 8.36 . . . . . . . 168 THR H . 19722 1 429 . 1 1 168 168 THR CA C 13 59.92 . . . . . . . 168 THR CA . 19722 1 430 . 1 1 168 168 THR N N 15 111.29 . . . . . . . 168 THR N . 19722 1 431 . 1 1 170 170 ASP CA C 13 57.36 . . . . . . . 170 ASP CA . 19722 1 432 . 1 1 171 171 GLN H H 1 8.04 . . . . . . . 171 GLN H . 19722 1 433 . 1 1 171 171 GLN CA C 13 59.07 . . . . . . . 171 GLN CA . 19722 1 434 . 1 1 171 171 GLN N N 15 121.7 . . . . . . . 171 GLN N . 19722 1 435 . 1 1 172 172 LEU H H 1 8.31 . . . . . . . 172 LEU H . 19722 1 436 . 1 1 172 172 LEU CA C 13 57.33 . . . . . . . 172 LEU CA . 19722 1 437 . 1 1 172 172 LEU N N 15 120.5 . . . . . . . 172 LEU N . 19722 1 438 . 1 1 173 173 ALA H H 1 8.92 . . . . . . . 173 ALA H . 19722 1 439 . 1 1 173 173 ALA CA C 13 54.61 . . . . . . . 173 ALA CA . 19722 1 440 . 1 1 173 173 ALA N N 15 126.44 . . . . . . . 173 ALA N . 19722 1 441 . 1 1 174 174 ALA H H 1 8.02 . . . . . . . 174 ALA H . 19722 1 442 . 1 1 174 174 ALA CA C 13 54.68 . . . . . . . 174 ALA CA . 19722 1 443 . 1 1 174 174 ALA N N 15 123.99 . . . . . . . 174 ALA N . 19722 1 444 . 1 1 175 175 ALA H H 1 7.34 . . . . . . . 175 ALA H . 19722 1 445 . 1 1 175 175 ALA CA C 13 52.06 . . . . . . . 175 ALA CA . 19722 1 446 . 1 1 175 175 ALA N N 15 117.17 . . . . . . . 175 ALA N . 19722 1 447 . 1 1 176 176 GLY H H 1 7.8 . . . . . . . 176 GLY H . 19722 1 448 . 1 1 176 176 GLY CA C 13 45.41 . . . . . . . 176 GLY CA . 19722 1 449 . 1 1 176 176 GLY N N 15 105.39 . . . . . . . 176 GLY N . 19722 1 450 . 1 1 177 177 VAL H H 1 7.58 . . . . . . . 177 VAL H . 19722 1 451 . 1 1 177 177 VAL CA C 13 62.11 . . . . . . . 177 VAL CA . 19722 1 452 . 1 1 177 177 VAL N N 15 113.91 . . . . . . . 177 VAL N . 19722 1 453 . 1 1 178 178 ALA H H 1 6.87 . . . . . . . 178 ALA H . 19722 1 454 . 1 1 178 178 ALA CA C 13 48.62 . . . . . . . 178 ALA CA . 19722 1 455 . 1 1 178 178 ALA N N 15 119.52 . . . . . . . 178 ALA N . 19722 1 456 . 1 1 179 179 HIS H H 1 8.57 . . . . . . . 179 HIS H . 19722 1 457 . 1 1 179 179 HIS CA C 13 54.96 . . . . . . . 179 HIS CA . 19722 1 458 . 1 1 179 179 HIS N N 15 116.03 . . . . . . . 179 HIS N . 19722 1 459 . 1 1 180 180 ALA H H 1 8.39 . . . . . . . 180 ALA H . 19722 1 460 . 1 1 180 180 ALA CA C 13 50.57 . . . . . . . 180 ALA CA . 19722 1 461 . 1 1 180 180 ALA N N 15 127.58 . . . . . . . 180 ALA N . 19722 1 462 . 1 1 181 181 THR H H 1 8.49 . . . . . . . 181 THR H . 19722 1 463 . 1 1 181 181 THR CA C 13 59.02 . . . . . . . 181 THR CA . 19722 1 464 . 1 1 181 181 THR N N 15 117.62 . . . . . . . 181 THR N . 19722 1 465 . 1 1 182 182 PRO CA C 13 63.11 . . . . . . . 182 PRO CA . 19722 1 466 . 1 1 183 183 ALA H H 1 8.21 . . . . . . . 183 ALA H . 19722 1 467 . 1 1 183 183 ALA CA C 13 52.31 . . . . . . . 183 ALA CA . 19722 1 468 . 1 1 183 183 ALA N N 15 125.93 . . . . . . . 183 ALA N . 19722 1 469 . 1 1 184 184 ALA H H 1 7.83 . . . . . . . 184 ALA H . 19722 1 470 . 1 1 184 184 ALA CA C 13 53.65 . . . . . . . 184 ALA CA . 19722 1 471 . 1 1 184 184 ALA N N 15 128.98 . . . . . . . 184 ALA N . 19722 1 stop_ save_