data_15962 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15962 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the heme bound form of Truncated HasAp. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-09-24 _Entry.Accession_date 2008-09-24 _Entry.Last_release_date 2009-01-20 _Entry.Original_release_date 2009-01-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Holo truncated HasAp assignments' _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 Aileen Alontaga . Y. . 15962 2 Mario Rivera . . . 15962 3 Juan Rodriguez . C. . 15962 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15962 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 518 15962 '15N chemical shifts' 170 15962 '1H chemical shifts' 170 15962 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 . . 2009-01-20 2008-09-24 original author . 15962 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15963 'HasAp Full-Length polypeptide' 15962 stop_ save_ ############### # Citations # ############### save_HasAp_Truncated _Citation.Sf_category citations _Citation.Sf_framecode HasAp_Truncated _Citation.Entry_ID 15962 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19072037 _Citation.Full_citation . _Citation.Title ; Structural characterization of the hemophore HasAp from Pseudomonas aeruginosa: NMR spectroscopy reveals protein-protein interactions between Holo-HasAp and hemoglobin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 1 _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 96 _Citation.Page_last 109 _Citation.Year 2009 _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 Aileen Alontaga . Y. . 15962 1 2 Juan Rodriguez . C. . 15962 1 3 Ernst Schonbrunn . . . 15962 1 4 Andreas Becker . . . 15962 1 5 Todd Funke . . . 15962 1 6 Erik Yukl . T. . 15962 1 7 Takahiro Hayashi . . . 15962 1 8 Jordan Stobaugh . T. . 15962 1 9 Pierre Moenne-Loccoz . . . 15962 1 10 Mario Rivera . . . 15962 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HasAp 15962 1 Hemophore 15962 1 NMR 15962 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15962 _Assembly.ID 1 _Assembly.Name 'HasAp truncated polypeptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 19000 _Assembly.Enzyme_commission_number PA3407 _Assembly.Details 'Truncated HasAp bound to heme' _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 monomer 1 $HasAp_truncated_polypeptide A . yes native no no . Polypeptide . 15962 1 2 cofactor 2 $HEM B . no native no no . 'Prosthetic group' . 15962 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HasAp_truncated_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode HasAp_truncated_polypeptide _Entity.Entry_ID 15962 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HasAp_truncated_polypeptide _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 PSHTLWGKLDSIALGDTLTG GASSGGYALDSQEVSFSNLG LDSPIAQGRDGTVHKVVYGL MSGDSSALQGQIDALLKAVD PSLSINSTFDQLAAAGVAHA TPAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1 M 2 S 3 I . . . . . . 182 P 183 A 184 A ; _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 n/a _Entity.Mutation n/a _Entity.EC_number PA3407 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details n/a _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 15963 . HasAp_Full-length_polypeptide . . . . . 100.00 205 100.00 100.00 1.73e-125 . . . . 15962 1 2 no BMRB 19720 . WT_apo-HasAp . . . . . 100.00 184 100.00 100.00 1.77e-125 . . . . 15962 1 3 no BMRB 19721 . Y75A_apo-HasAp . . . . . 100.00 184 99.46 99.46 2.66e-124 . . . . 15962 1 4 no BMRB 19722 . H83A_apo-HasAp . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 15962 1 5 no PDB 3ELL . "Structure Of The Hemophore From Pseudomonas Aeruginosa (Hasap)" . . . . . 100.00 184 100.00 100.00 1.77e-125 . . . . 15962 1 6 no PDB 3MOK . "Structure Of Apo Hasap From Pseudomonas Aeruginosa To 1.55a Resolution" . . . . . 100.00 184 100.00 100.00 1.77e-125 . . . . 15962 1 7 no PDB 3MOL . "Structure Of Dimeric Holo Hasap H32a Mutant From Pseudomonas Aeruginosa To 1.20a Resolution" . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 15962 1 8 no PDB 3MOM . "Structure Of Holo Hasap H32a Mutant Complexed With Imidazole From Pseudomonas Aeruginosa To 2.25a Resolution" . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 15962 1 9 no PDB 3W8M . "Crystal Structure Of Hasap With Iron Salophen" . . . . . 100.00 186 100.00 100.00 1.85e-125 . . . . 15962 1 10 no PDB 3W8O . "Crystal Structure Of Hasap With Iron Phthalocyanine" . . . . . 100.00 186 100.00 100.00 1.85e-125 . . . . 15962 1 11 no PDB 3WAH . "Crystal Structure Of Hasap With Iron Mesoporphyrinix" . . . . . 100.00 186 100.00 100.00 1.85e-125 . . . . 15962 1 12 no PDB 4O6Q . "0.95a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (y75a Mutant)" . . . . . 100.00 184 99.46 99.46 2.66e-124 . . . . 15962 1 13 no PDB 4O6S . "1.32a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Zinc Bound)" . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 15962 1 14 no PDB 4O6T . "1.25a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant, Ph 5.4)" . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 15962 1 15 no PDB 4O6U . "0.89a Resolution Structure Of The Hemophore Hasa From Pseudomonas Aeruginosa (h83a Mutant)" . . . . . 100.00 184 99.46 99.46 3.73e-124 . . . . 15962 1 16 no DBJ BAK91367 . "heme acquisition protein [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 17 no DBJ BAP21966 . "heme acquisition protein [Pseudomonas aeruginosa]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 18 no DBJ BAP49596 . "heme acquisition protein [Pseudomonas aeruginosa]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 19 no DBJ BAQ38483 . "heme acquisition protein [Pseudomonas aeruginosa]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 20 no DBJ BAR66548 . "hemophore HasA [Pseudomonas aeruginosa]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 21 no EMBL CAA76520 . "HasAp [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 205 100.00 100.00 1.73e-125 . . . . 15962 1 22 no EMBL CAW26382 . "heme acquisition protein HasAp [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 23 no EMBL CCQ88896 . "Hemophore HasA [Pseudomonas aeruginosa 18A]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 24 no EMBL CDH69922 . "hypothetical protein P38_1623 [Pseudomonas aeruginosa MH38]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 25 no EMBL CDH76002 . "hypothetical protein PAMH27_1585 [Pseudomonas aeruginosa MH27]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 26 no GB AAG06795 . "heme acquisition protein HasAp [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 205 100.00 100.00 1.73e-125 . . . . 15962 1 27 no GB AAT49927 . "PA3407, partial [synthetic construct]" . . . . . 100.00 206 100.00 100.00 1.91e-125 . . . . 15962 1 28 no GB ABJ12662 . "heme acquisition protein HasAp [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 205 100.00 100.00 1.73e-125 . . . . 15962 1 29 no GB ABR84528 . "heme acquisition protein HasAp [Pseudomonas aeruginosa PA7]" . . . . . 100.00 205 98.91 99.46 3.69e-124 . . . . 15962 1 30 no GB AEO74046 . "heme acquisition protein HasAp [Pseudomonas aeruginosa M18]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 31 no REF NP_252097 . "heme acquisition protein HasA [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 205 100.00 100.00 1.73e-125 . . . . 15962 1 32 no REF WP_003091842 . "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" . . . . . 100.00 205 100.00 100.00 2.15e-125 . . . . 15962 1 33 no REF WP_003115011 . "MULTISPECIES: heme acquisition protein HasA [Pseudomonas]" . . . . . 100.00 205 100.00 100.00 1.73e-125 . . . . 15962 1 34 no REF WP_003124283 . "MULTISPECIES: heme acquisition protein HasAp [Pseudomonas]" . . . . . 100.00 203 100.00 100.00 1.94e-125 . . . . 15962 1 35 no REF WP_003153113 . "heme acquisition protein HasAp [Pseudomonas aeruginosa]" . . . . . 100.00 205 98.91 99.46 3.69e-124 . . . . 15962 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'heme acquisition protein' 15962 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 . MET . 15962 1 2 . SER . 15962 1 3 . ILE . 15962 1 4 . SER . 15962 1 5 . ILE . 15962 1 6 . SER . 15962 1 7 . TYR . 15962 1 8 . SER . 15962 1 9 . THR . 15962 1 10 . THR . 15962 1 11 . TYR . 15962 1 12 . SER . 15962 1 13 . GLY . 15962 1 14 . TRP . 15962 1 15 . THR . 15962 1 16 . VAL . 15962 1 17 . ALA . 15962 1 18 . ASP . 15962 1 19 . TYR . 15962 1 20 . LEU . 15962 1 21 . ALA . 15962 1 22 . ASP . 15962 1 23 . TRP . 15962 1 24 . SER . 15962 1 25 . ALA . 15962 1 26 . TYR . 15962 1 27 . PHE . 15962 1 28 . GLY . 15962 1 29 . ASP . 15962 1 30 . VAL . 15962 1 31 . ASN . 15962 1 32 . HIS . 15962 1 33 . ARG . 15962 1 34 . PRO . 15962 1 35 . GLY . 15962 1 36 . GLN . 15962 1 37 . VAL . 15962 1 38 . VAL . 15962 1 39 . ASP . 15962 1 40 . GLY . 15962 1 41 . SER . 15962 1 42 . ASN . 15962 1 43 . THR . 15962 1 44 . GLY . 15962 1 45 . GLY . 15962 1 46 . PHE . 15962 1 47 . ASN . 15962 1 48 . PRO . 15962 1 49 . GLY . 15962 1 50 . PRO . 15962 1 51 . PHE . 15962 1 52 . ASP . 15962 1 53 . GLY . 15962 1 54 . SER . 15962 1 55 . GLN . 15962 1 56 . TYR . 15962 1 57 . ALA . 15962 1 58 . LEU . 15962 1 59 . LYS . 15962 1 60 . SER . 15962 1 61 . THR . 15962 1 62 . ALA . 15962 1 63 . SER . 15962 1 64 . ASP . 15962 1 65 . ALA . 15962 1 66 . ALA . 15962 1 67 . PHE . 15962 1 68 . ILE . 15962 1 69 . ALA . 15962 1 70 . GLY . 15962 1 71 . GLY . 15962 1 72 . ASP . 15962 1 73 . LEU . 15962 1 74 . HIS . 15962 1 75 . TYR . 15962 1 76 . THR . 15962 1 77 . LEU . 15962 1 78 . PHE . 15962 1 79 . SER . 15962 1 80 . ASN . 15962 1 81 . PRO . 15962 1 82 . SER . 15962 1 83 . HIS . 15962 1 84 . THR . 15962 1 85 . LEU . 15962 1 86 . TRP . 15962 1 87 . GLY . 15962 1 88 . LYS . 15962 1 89 . LEU . 15962 1 90 . ASP . 15962 1 91 . SER . 15962 1 92 . ILE . 15962 1 93 . ALA . 15962 1 94 . LEU . 15962 1 95 . GLY . 15962 1 96 . ASP . 15962 1 97 . THR . 15962 1 98 . LEU . 15962 1 99 . THR . 15962 1 100 . GLY . 15962 1 101 . GLY . 15962 1 102 . ALA . 15962 1 103 . SER . 15962 1 104 . SER . 15962 1 105 . GLY . 15962 1 106 . GLY . 15962 1 107 . TYR . 15962 1 108 . ALA . 15962 1 109 . LEU . 15962 1 110 . ASP . 15962 1 111 . SER . 15962 1 112 . GLN . 15962 1 113 . GLU . 15962 1 114 . VAL . 15962 1 115 . SER . 15962 1 116 . PHE . 15962 1 117 . SER . 15962 1 118 . ASN . 15962 1 119 . LEU . 15962 1 120 . GLY . 15962 1 121 . LEU . 15962 1 122 . ASP . 15962 1 123 . SER . 15962 1 124 . PRO . 15962 1 125 . ILE . 15962 1 126 . ALA . 15962 1 127 . GLN . 15962 1 128 . GLY . 15962 1 129 . ARG . 15962 1 130 . ASP . 15962 1 131 . GLY . 15962 1 132 . THR . 15962 1 133 . VAL . 15962 1 134 . HIS . 15962 1 135 . LYS . 15962 1 136 . VAL . 15962 1 137 . VAL . 15962 1 138 . TYR . 15962 1 139 . GLY . 15962 1 140 . LEU . 15962 1 141 . MET . 15962 1 142 . SER . 15962 1 143 . GLY . 15962 1 144 . ASP . 15962 1 145 . SER . 15962 1 146 . SER . 15962 1 147 . ALA . 15962 1 148 . LEU . 15962 1 149 . GLN . 15962 1 150 . GLY . 15962 1 151 . GLN . 15962 1 152 . ILE . 15962 1 153 . ASP . 15962 1 154 . ALA . 15962 1 155 . LEU . 15962 1 156 . LEU . 15962 1 157 . LYS . 15962 1 158 . ALA . 15962 1 159 . VAL . 15962 1 160 . ASP . 15962 1 161 . PRO . 15962 1 162 . SER . 15962 1 163 . LEU . 15962 1 164 . SER . 15962 1 165 . ILE . 15962 1 166 . ASN . 15962 1 167 . SER . 15962 1 168 . THR . 15962 1 169 . PHE . 15962 1 170 . ASP . 15962 1 171 . GLN . 15962 1 172 . LEU . 15962 1 173 . ALA . 15962 1 174 . ALA . 15962 1 175 . ALA . 15962 1 176 . GLY . 15962 1 177 . VAL . 15962 1 178 . ALA . 15962 1 179 . HIS . 15962 1 180 . ALA . 15962 1 181 . THR . 15962 1 182 . PRO . 15962 1 183 . ALA . 15962 1 184 . ALA . 15962 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 15962 1 . SER 2 2 15962 1 . ILE 3 3 15962 1 . SER 4 4 15962 1 . ILE 5 5 15962 1 . SER 6 6 15962 1 . TYR 7 7 15962 1 . SER 8 8 15962 1 . THR 9 9 15962 1 . THR 10 10 15962 1 . TYR 11 11 15962 1 . SER 12 12 15962 1 . GLY 13 13 15962 1 . TRP 14 14 15962 1 . THR 15 15 15962 1 . VAL 16 16 15962 1 . ALA 17 17 15962 1 . ASP 18 18 15962 1 . TYR 19 19 15962 1 . LEU 20 20 15962 1 . ALA 21 21 15962 1 . ASP 22 22 15962 1 . TRP 23 23 15962 1 . SER 24 24 15962 1 . ALA 25 25 15962 1 . TYR 26 26 15962 1 . PHE 27 27 15962 1 . GLY 28 28 15962 1 . ASP 29 29 15962 1 . VAL 30 30 15962 1 . ASN 31 31 15962 1 . HIS 32 32 15962 1 . ARG 33 33 15962 1 . PRO 34 34 15962 1 . GLY 35 35 15962 1 . GLN 36 36 15962 1 . VAL 37 37 15962 1 . VAL 38 38 15962 1 . ASP 39 39 15962 1 . GLY 40 40 15962 1 . SER 41 41 15962 1 . ASN 42 42 15962 1 . THR 43 43 15962 1 . GLY 44 44 15962 1 . GLY 45 45 15962 1 . PHE 46 46 15962 1 . ASN 47 47 15962 1 . PRO 48 48 15962 1 . GLY 49 49 15962 1 . PRO 50 50 15962 1 . PHE 51 51 15962 1 . ASP 52 52 15962 1 . GLY 53 53 15962 1 . SER 54 54 15962 1 . GLN 55 55 15962 1 . TYR 56 56 15962 1 . ALA 57 57 15962 1 . LEU 58 58 15962 1 . LYS 59 59 15962 1 . SER 60 60 15962 1 . THR 61 61 15962 1 . ALA 62 62 15962 1 . SER 63 63 15962 1 . ASP 64 64 15962 1 . ALA 65 65 15962 1 . ALA 66 66 15962 1 . PHE 67 67 15962 1 . ILE 68 68 15962 1 . ALA 69 69 15962 1 . GLY 70 70 15962 1 . GLY 71 71 15962 1 . ASP 72 72 15962 1 . LEU 73 73 15962 1 . HIS 74 74 15962 1 . TYR 75 75 15962 1 . THR 76 76 15962 1 . LEU 77 77 15962 1 . PHE 78 78 15962 1 . SER 79 79 15962 1 . ASN 80 80 15962 1 . PRO 81 81 15962 1 . SER 82 82 15962 1 . HIS 83 83 15962 1 . THR 84 84 15962 1 . LEU 85 85 15962 1 . TRP 86 86 15962 1 . GLY 87 87 15962 1 . LYS 88 88 15962 1 . LEU 89 89 15962 1 . ASP 90 90 15962 1 . SER 91 91 15962 1 . ILE 92 92 15962 1 . ALA 93 93 15962 1 . LEU 94 94 15962 1 . GLY 95 95 15962 1 . ASP 96 96 15962 1 . THR 97 97 15962 1 . LEU 98 98 15962 1 . THR 99 99 15962 1 . GLY 100 100 15962 1 . GLY 101 101 15962 1 . ALA 102 102 15962 1 . SER 103 103 15962 1 . SER 104 104 15962 1 . GLY 105 105 15962 1 . GLY 106 106 15962 1 . TYR 107 107 15962 1 . ALA 108 108 15962 1 . LEU 109 109 15962 1 . ASP 110 110 15962 1 . SER 111 111 15962 1 . GLN 112 112 15962 1 . GLU 113 113 15962 1 . VAL 114 114 15962 1 . SER 115 115 15962 1 . PHE 116 116 15962 1 . SER 117 117 15962 1 . ASN 118 118 15962 1 . LEU 119 119 15962 1 . GLY 120 120 15962 1 . LEU 121 121 15962 1 . ASP 122 122 15962 1 . SER 123 123 15962 1 . PRO 124 124 15962 1 . ILE 125 125 15962 1 . ALA 126 126 15962 1 . GLN 127 127 15962 1 . GLY 128 128 15962 1 . ARG 129 129 15962 1 . ASP 130 130 15962 1 . GLY 131 131 15962 1 . THR 132 132 15962 1 . VAL 133 133 15962 1 . HIS 134 134 15962 1 . LYS 135 135 15962 1 . VAL 136 136 15962 1 . VAL 137 137 15962 1 . TYR 138 138 15962 1 . GLY 139 139 15962 1 . LEU 140 140 15962 1 . MET 141 141 15962 1 . SER 142 142 15962 1 . GLY 143 143 15962 1 . ASP 144 144 15962 1 . SER 145 145 15962 1 . SER 146 146 15962 1 . ALA 147 147 15962 1 . LEU 148 148 15962 1 . GLN 149 149 15962 1 . GLY 150 150 15962 1 . GLN 151 151 15962 1 . ILE 152 152 15962 1 . ASP 153 153 15962 1 . ALA 154 154 15962 1 . LEU 155 155 15962 1 . LEU 156 156 15962 1 . LYS 157 157 15962 1 . ALA 158 158 15962 1 . VAL 159 159 15962 1 . ASP 160 160 15962 1 . PRO 161 161 15962 1 . SER 162 162 15962 1 . LEU 163 163 15962 1 . SER 164 164 15962 1 . ILE 165 165 15962 1 . ASN 166 166 15962 1 . SER 167 167 15962 1 . THR 168 168 15962 1 . PHE 169 169 15962 1 . ASP 170 170 15962 1 . GLN 171 171 15962 1 . LEU 172 172 15962 1 . ALA 173 173 15962 1 . ALA 174 174 15962 1 . ALA 175 175 15962 1 . GLY 176 176 15962 1 . VAL 177 177 15962 1 . ALA 178 178 15962 1 . HIS 179 179 15962 1 . ALA 180 180 15962 1 . THR 181 181 15962 1 . PRO 182 182 15962 1 . ALA 183 183 15962 1 . ALA 184 184 15962 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 15962 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . HEM . 15962 2 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 15962 _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 $HasAp_truncated_polypeptide . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 15962 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 15962 _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 $HasAp_truncated_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)-Gold . . . . . . . . . . . . . . . 'pET 11a' . . . . . . 15962 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 15962 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code HEM _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:17:10 2008 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 15962 HEM Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15962 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES CACTVS 3.341 15962 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES_CANONICAL CACTVS 3.341 15962 HEM InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.01 15962 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1A . C1A . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C1B . C1B . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C1C . C1C . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C1D . C1D . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C2A . C2A . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C2B . C2B . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM C2C . C2C . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C2D . C2D . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM C3A . C3A . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C3B . C3B . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM C3C . C3C . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C3D . C3D . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM C4A . C4A . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C4B . C4B . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C4C . C4C . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM C4D . C4D . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM CAA . CAA . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CAB . CAB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CAC . CAC . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CAD . CAD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CBA . CBA . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CBB . CBB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CBC . CBC . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CBD . CBD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CGA . CGA . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CGD . CGD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CHA . CHA . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM CHB . CHB . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM CHC . CHC . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM CHD . CHD . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM CMA . CMA . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CMB . CMB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CMC . CMC . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM CMD . CMD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM FE . FE . . FE . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM H2A . H2A . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM H2D . H2D . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HAA1 . HAA1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HAA2 . HAA2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HAB . HAB . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HAC . HAC . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HAD1 . HAD1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HAD2 . HAD2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBA1 . HBA1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBA2 . HBA2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBB1 . HBB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBB2 . HBB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBC1 . HBC1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBC2 . HBC2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBD1 . HBD1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HBD2 . HBD2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HHA . HHA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HHB . HHB . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HHC . HHC . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HHD . HHD . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMA1 . HMA1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMA2 . HMA2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMA3 . HMA3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMB1 . HMB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMB2 . HMB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMB3 . HMB3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMC1 . HMC1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMC2 . HMC2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMC3 . HMC3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMD1 . HMD1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMD2 . HMD2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM HMD3 . HMD3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM NA . NA . . N . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM NB . NB . . N . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM NC . NC . . N . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM ND . ND . . N . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15962 HEM O1A . O1A . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM O1D . O1D . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM O2A . O2A . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM O2D . O2D . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15962 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA . . . . 15962 HEM 2 . SING FE NB . . . . 15962 HEM 3 . SING FE NC . . . . 15962 HEM 4 . SING FE ND . . . . 15962 HEM 5 . DOUB CHA C1A . . . . 15962 HEM 6 . SING CHA C4D . . . . 15962 HEM 7 . SING CHA HHA . . . . 15962 HEM 8 . DOUB CHB C4A . . . . 15962 HEM 9 . SING CHB C1B . . . . 15962 HEM 10 . SING CHB HHB . . . . 15962 HEM 11 . DOUB CHC C4B . . . . 15962 HEM 12 . SING CHC C1C . . . . 15962 HEM 13 . SING CHC HHC . . . . 15962 HEM 14 . SING CHD C4C . . . . 15962 HEM 15 . DOUB CHD C1D . . . . 15962 HEM 16 . SING CHD HHD . . . . 15962 HEM 17 . SING NA C1A . . . . 15962 HEM 18 . SING NA C4A . . . . 15962 HEM 19 . SING C1A C2A . . . . 15962 HEM 20 . DOUB C2A C3A . . . . 15962 HEM 21 . SING C2A CAA . . . . 15962 HEM 22 . SING C3A C4A . . . . 15962 HEM 23 . SING C3A CMA . . . . 15962 HEM 24 . SING CMA HMA1 . . . . 15962 HEM 25 . SING CMA HMA2 . . . . 15962 HEM 26 . SING CMA HMA3 . . . . 15962 HEM 27 . SING CAA CBA . . . . 15962 HEM 28 . SING CAA HAA1 . . . . 15962 HEM 29 . SING CAA HAA2 . . . . 15962 HEM 30 . SING CBA CGA . . . . 15962 HEM 31 . SING CBA HBA1 . . . . 15962 HEM 32 . SING CBA HBA2 . . . . 15962 HEM 33 . DOUB CGA O1A . . . . 15962 HEM 34 . SING CGA O2A . . . . 15962 HEM 35 . SING O2A H2A . . . . 15962 HEM 36 . DOUB NB C1B . . . . 15962 HEM 37 . SING NB C4B . . . . 15962 HEM 38 . SING C1B C2B . . . . 15962 HEM 39 . DOUB C2B C3B . . . . 15962 HEM 40 . SING C2B CMB . . . . 15962 HEM 41 . SING C3B C4B . . . . 15962 HEM 42 . SING C3B CAB . . . . 15962 HEM 43 . SING CMB HMB1 . . . . 15962 HEM 44 . SING CMB HMB2 . . . . 15962 HEM 45 . SING CMB HMB3 . . . . 15962 HEM 46 . DOUB CAB CBB . . . . 15962 HEM 47 . SING CAB HAB . . . . 15962 HEM 48 . SING CBB HBB1 . . . . 15962 HEM 49 . SING CBB HBB2 . . . . 15962 HEM 50 . SING NC C1C . . . . 15962 HEM 51 . SING NC C4C . . . . 15962 HEM 52 . DOUB C1C C2C . . . . 15962 HEM 53 . SING C2C C3C . . . . 15962 HEM 54 . SING C2C CMC . . . . 15962 HEM 55 . DOUB C3C C4C . . . . 15962 HEM 56 . SING C3C CAC . . . . 15962 HEM 57 . SING CMC HMC1 . . . . 15962 HEM 58 . SING CMC HMC2 . . . . 15962 HEM 59 . SING CMC HMC3 . . . . 15962 HEM 60 . DOUB CAC CBC . . . . 15962 HEM 61 . SING CAC HAC . . . . 15962 HEM 62 . SING CBC HBC1 . . . . 15962 HEM 63 . SING CBC HBC2 . . . . 15962 HEM 64 . SING ND C1D . . . . 15962 HEM 65 . DOUB ND C4D . . . . 15962 HEM 66 . SING C1D C2D . . . . 15962 HEM 67 . DOUB C2D C3D . . . . 15962 HEM 68 . SING C2D CMD . . . . 15962 HEM 69 . SING C3D C4D . . . . 15962 HEM 70 . SING C3D CAD . . . . 15962 HEM 71 . SING CMD HMD1 . . . . 15962 HEM 72 . SING CMD HMD2 . . . . 15962 HEM 73 . SING CMD HMD3 . . . . 15962 HEM 74 . SING CAD CBD . . . . 15962 HEM 75 . SING CAD HAD1 . . . . 15962 HEM 76 . SING CAD HAD2 . . . . 15962 HEM 77 . SING CBD CGD . . . . 15962 HEM 78 . SING CBD HBD1 . . . . 15962 HEM 79 . SING CBD HBD2 . . . . 15962 HEM 80 . DOUB CGD O1D . . . . 15962 HEM 81 . SING CGD O2D . . . . 15962 HEM 82 . SING O2D H2D . . . . 15962 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15962 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The protein is in phosphate buffer of 0.1M ionic strength, pH 7.0.' _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 'HasAp truncated polypeptide' '[U-99% 13C; U-99% 15N]' . . 1 $HasAp_truncated_polypeptide . . 2.80 . . mM . . . . 15962 1 2 'sodium phosphate' 'natural abundance' . . . . . . 46.4 . . mM . . . . 15962 1 3 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 15962 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15962 1 5 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $HEM . . 2.8 . . mM . . . . 15962 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 15962 _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' .1 . M 15962 1 pH 7.0 . pH 15962 1 temperature 305 . K 15962 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15962 _Software.ID 1 _Software.Name NMRPipe _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15962 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15962 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15962 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.112 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15962 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15962 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 15962 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5 mm TXI 1H-13C/15N/D xyz-gradient probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15962 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Triple resonance probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15962 _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 '5 mm TXI 1H-13C/15N/D xyz-gradient probe' . . 15962 1 2 spectrometer_2 Varian INOVA . 600 'Triple resonance probe' . . 15962 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 15962 _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 . . . . . . . . . . . . . . . . 15962 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15962 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15962 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15962 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15962 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_2 . . . . . . . . . . . . . . . . 15962 1 7 (HCA)CO(CA)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_2 . . . . . . . . . . . . . . . . 15962 1 stop_ save_ save_3D_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCA _NMR_spec_expt.Entry_ID 15962 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Collected in a Bruker 800 MHz instrument.' save_ save_3D_HN(CO)CA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HN(CO)CA _NMR_spec_expt.Entry_ID 15962 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D HN(CO)CA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Collected using a 800MHz Bruker instrument.' save_ save_3D_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_CBCA(CO)NH _NMR_spec_expt.Entry_ID 15962 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Collected using a 800 MHz Bruker instrument.' save_ save_3D_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCACB _NMR_spec_expt.Entry_ID 15962 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Collected using a 800 MHz Bruker instrument.' save_ save_2D_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-15N_HSQC _NMR_spec_expt.Entry_ID 15962 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Collected in a Bruker 800 MHz instrument.' save_ save_3D_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCO _NMR_spec_expt.Entry_ID 15962 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Collected using a 600 MHz Varian instrument.' save_ save_(HCA)CO(CA)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode (HCA)CO(CA)NH _NMR_spec_expt.Entry_ID 15962 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name (HCA)CO(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Collected using a 600 MHz Varian instrument.' 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 15962 _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 . indirect 0.251449530 . . . . . . . . . 15962 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15962 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15962 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 15962 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'Digital resolution estimated for each dimension in processed spectra.' _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' . . . 15962 1 2 '3D HN(CO)CA' . . . 15962 1 3 '3D HNCA' . . . 15962 1 4 '3D CBCA(CO)NH' . . . 15962 1 5 '3D HNCACB' . . . 15962 1 6 '3D HNCO' . . . 15962 1 7 (HCA)CO(CA)NH . . . 15962 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 C C 13 170.75 0.2 . 1 . . . . 2 SER CO . 15962 1 2 . 1 1 2 2 SER CA C 13 57.53 0.2 . 1 . . . . 2 SER CA . 15962 1 3 . 1 1 2 2 SER CB C 13 64.28 0.2 . 1 . . . . 2 SER CB . 15962 1 4 . 1 1 3 3 ILE H H 1 8.62 0.02 . 1 . . . . 3 ILE HN . 15962 1 5 . 1 1 3 3 ILE C C 13 171.96 0.2 . 1 . . . . 3 ILE CO . 15962 1 6 . 1 1 3 3 ILE CA C 13 61.44 0.2 . 1 . . . . 3 ILE CA . 15962 1 7 . 1 1 3 3 ILE CB C 13 38.61 0.2 . 1 . . . . 3 ILE CB . 15962 1 8 . 1 1 3 3 ILE N N 15 122.19 0.1 . 1 . . . . 3 ILE N . 15962 1 9 . 1 1 4 4 SER H H 1 8.08 0.02 . 1 . . . . 4 SER HN . 15962 1 10 . 1 1 4 4 SER C C 13 174.25 0.2 . 1 . . . . 4 SER CO . 15962 1 11 . 1 1 4 4 SER CA C 13 56.36 0.2 . 1 . . . . 4 SER CA . 15962 1 12 . 1 1 4 4 SER CB C 13 65.08 0.2 . 1 . . . . 4 SER CB . 15962 1 13 . 1 1 4 4 SER N N 15 118.79 0.1 . 1 . . . . 4 SER N . 15962 1 14 . 1 1 5 5 ILE H H 1 8.61 0.02 . 1 . . . . 5 ILE HN . 15962 1 15 . 1 1 5 5 ILE C C 13 174.97 0.2 . 1 . . . . 5 ILE CO . 15962 1 16 . 1 1 5 5 ILE CA C 13 59.91 0.2 . 1 . . . . 5 ILE CA . 15962 1 17 . 1 1 5 5 ILE CB C 13 42.83 0.2 . 1 . . . . 5 ILE CB . 15962 1 18 . 1 1 5 5 ILE N N 15 127.31 0.1 . 1 . . . . 5 ILE N . 15962 1 19 . 1 1 6 6 SER H H 1 8.83 0.02 . 1 . . . . 6 SER HN . 15962 1 20 . 1 1 6 6 SER C C 13 172.67 0.2 . 1 . . . . 6 SER CO . 15962 1 21 . 1 1 6 6 SER CA C 13 56.26 0.2 . 1 . . . . 6 SER CA . 15962 1 22 . 1 1 6 6 SER CB C 13 65.11 0.2 . 1 . . . . 6 SER CB . 15962 1 23 . 1 1 6 6 SER N N 15 124.45 0.1 . 1 . . . . 6 SER N . 15962 1 24 . 1 1 7 7 TYR H H 1 7.95 0.02 . 1 . . . . 7 TYR HN . 15962 1 25 . 1 1 7 7 TYR C C 13 172.54 0.2 . 1 . . . . 7 TYR CO . 15962 1 26 . 1 1 7 7 TYR CA C 13 54.75 0.2 . 1 . . . . 7 TYR CA . 15962 1 27 . 1 1 7 7 TYR CB C 13 41.28 0.2 . 1 . . . . 7 TYR CB . 15962 1 28 . 1 1 7 7 TYR N N 15 120.16 0.1 . 1 . . . . 7 TYR N . 15962 1 29 . 1 1 8 8 SER H H 1 8.13 0.02 . 1 . . . . 8 SER HN . 15962 1 30 . 1 1 8 8 SER C C 13 178.44 0.2 . 1 . . . . 8 SER CO . 15962 1 31 . 1 1 8 8 SER CA C 13 56.87 0.2 . 1 . . . . 8 SER CA . 15962 1 32 . 1 1 8 8 SER CB C 13 63.71 0.2 . 1 . . . . 8 SER CB . 15962 1 33 . 1 1 8 8 SER N N 15 115.74 0.1 . 1 . . . . 8 SER N . 15962 1 34 . 1 1 9 9 THR H H 1 8.48 0.02 . 1 . . . . 9 THR HN . 15962 1 35 . 1 1 9 9 THR C C 13 176.18 0.2 . 1 . . . . 9 THR CO . 15962 1 36 . 1 1 9 9 THR CA C 13 65.44 0.2 . 1 . . . . 9 THR CA . 15962 1 37 . 1 1 9 9 THR CB C 13 68.72 0.2 . 1 . . . . 9 THR CB . 15962 1 38 . 1 1 9 9 THR N N 15 118.76 0.1 . 1 . . . . 9 THR N . 15962 1 39 . 1 1 10 10 THR H H 1 7.68 0.02 . 1 . . . . 10 THR HN . 15962 1 40 . 1 1 10 10 THR C C 13 174.75 0.2 . 1 . . . . 10 THR CO . 15962 1 41 . 1 1 10 10 THR CA C 13 65.55 0.2 . 1 . . . . 10 THR CA . 15962 1 42 . 1 1 10 10 THR CB C 13 69.46 0.2 . 1 . . . . 10 THR CB . 15962 1 43 . 1 1 10 10 THR N N 15 119.93 0.1 . 1 . . . . 10 THR N . 15962 1 44 . 1 1 11 11 TYR H H 1 7.87 0.02 . 1 . . . . 11 TYR HN . 15962 1 45 . 1 1 11 11 TYR C C 13 175.12 0.2 . 1 . . . . 11 TYR CO . 15962 1 46 . 1 1 11 11 TYR CA C 13 58.47 0.2 . 1 . . . . 11 TYR CA . 15962 1 47 . 1 1 11 11 TYR CB C 13 38.14 0.2 . 1 . . . . 11 TYR CB . 15962 1 48 . 1 1 11 11 TYR N N 15 117.71 0.1 . 1 . . . . 11 TYR N . 15962 1 49 . 1 1 12 12 SER H H 1 7.67 0.02 . 1 . . . . 12 SER HN . 15962 1 50 . 1 1 12 12 SER C C 13 176.60 0.2 . 1 . . . . 12 SER CO . 15962 1 51 . 1 1 12 12 SER CA C 13 62.58 0.2 . 1 . . . . 12 SER CA . 15962 1 52 . 1 1 12 12 SER CB C 13 64.01 0.2 . 1 . . . . 12 SER CB . 15962 1 53 . 1 1 12 12 SER N N 15 115.80 0.1 . 1 . . . . 12 SER N . 15962 1 54 . 1 1 13 13 GLY H H 1 8.04 0.02 . 1 . . . . 13 GLY HN . 15962 1 55 . 1 1 13 13 GLY C C 13 175.09 0.2 . 1 . . . . 13 GLY CO . 15962 1 56 . 1 1 13 13 GLY CA C 13 46.13 0.2 . 1 . . . . 13 GLY CA . 15962 1 57 . 1 1 13 13 GLY N N 15 105.78 0.1 . 1 . . . . 13 GLY N . 15962 1 58 . 1 1 14 14 TRP H H 1 8.66 0.02 . 1 . . . . 14 TRP HN . 15962 1 59 . 1 1 14 14 TRP C C 13 176.26 0.2 . 1 . . . . 14 TRP CO . 15962 1 60 . 1 1 14 14 TRP CA C 13 57.23 0.2 . 1 . . . . 14 TRP CA . 15962 1 61 . 1 1 14 14 TRP CB C 13 29.05 0.2 . 1 . . . . 14 TRP CB . 15962 1 62 . 1 1 14 14 TRP N N 15 123.01 0.1 . 1 . . . . 14 TRP N . 15962 1 63 . 1 1 15 15 THR H H 1 8.83 0.02 . 1 . . . . 15 THR HN . 15962 1 64 . 1 1 15 15 THR C C 13 175.61 0.2 . 1 . . . . 15 THR CO . 15962 1 65 . 1 1 15 15 THR CA C 13 59.94 0.2 . 1 . . . . 15 THR CA . 15962 1 66 . 1 1 15 15 THR CB C 13 70.72 0.2 . 1 . . . . 15 THR CB . 15962 1 67 . 1 1 15 15 THR N N 15 109.41 0.1 . 1 . . . . 15 THR N . 15962 1 68 . 1 1 16 16 VAL H H 1 7.33 0.02 . 1 . . . . 16 VAL HN . 15962 1 69 . 1 1 16 16 VAL C C 13 178.47 0.2 . 1 . . . . 16 VAL CO . 15962 1 70 . 1 1 16 16 VAL CA C 13 66.47 0.2 . 1 . . . . 16 VAL CA . 15962 1 71 . 1 1 16 16 VAL CB C 13 30.82 0.2 . 1 . . . . 16 VAL CB . 15962 1 72 . 1 1 16 16 VAL N N 15 120.78 0.1 . 1 . . . . 16 VAL N . 15962 1 73 . 1 1 17 17 ALA H H 1 8.50 0.02 . 1 . . . . 17 ALA HN . 15962 1 74 . 1 1 17 17 ALA C C 13 179.58 0.2 . 1 . . . . 17 ALA CO . 15962 1 75 . 1 1 17 17 ALA CA C 13 55.48 0.2 . 1 . . . . 17 ALA CA . 15962 1 76 . 1 1 17 17 ALA CB C 13 18.88 0.2 . 1 . . . . 17 ALA CB . 15962 1 77 . 1 1 17 17 ALA N N 15 119.91 0.1 . 1 . . . . 17 ALA N . 15962 1 78 . 1 1 18 18 ASP H H 1 8.22 0.02 . 1 . . . . 18 ASP HN . 15962 1 79 . 1 1 18 18 ASP C C 13 180.10 0.2 . 1 . . . . 18 ASP CO . 15962 1 80 . 1 1 18 18 ASP CA C 13 57.30 0.2 . 1 . . . . 18 ASP CA . 15962 1 81 . 1 1 18 18 ASP CB C 13 39.77 0.2 . 1 . . . . 18 ASP CB . 15962 1 82 . 1 1 18 18 ASP N N 15 118.38 0.1 . 1 . . . . 18 ASP N . 15962 1 83 . 1 1 19 19 TYR H H 1 8.85 0.02 . 1 . . . . 19 TYR HN . 15962 1 84 . 1 1 19 19 TYR C C 13 176.89 0.2 . 1 . . . . 19 TYR CO . 15962 1 85 . 1 1 19 19 TYR CA C 13 63.40 0.2 . 1 . . . . 19 TYR CA . 15962 1 86 . 1 1 19 19 TYR CB C 13 39.07 0.2 . 1 . . . . 19 TYR CB . 15962 1 87 . 1 1 19 19 TYR N N 15 121.47 0.1 . 1 . . . . 19 TYR N . 15962 1 88 . 1 1 20 20 LEU H H 1 8.78 0.02 . 1 . . . . 20 LEU HN . 15962 1 89 . 1 1 20 20 LEU C C 13 179.53 0.2 . 1 . . . . 20 LEU CO . 15962 1 90 . 1 1 20 20 LEU CA C 13 58.01 0.2 . 1 . . . . 20 LEU CA . 15962 1 91 . 1 1 20 20 LEU CB C 13 41.69 0.2 . 1 . . . . 20 LEU CB . 15962 1 92 . 1 1 20 20 LEU N N 15 118.74 0.1 . 1 . . . . 20 LEU N . 15962 1 93 . 1 1 21 21 ALA H H 1 8.45 0.02 . 1 . . . . 21 ALA HN . 15962 1 94 . 1 1 21 21 ALA C C 13 180.42 0.2 . 1 . . . . 21 ALA CO . 15962 1 95 . 1 1 21 21 ALA CA C 13 55.35 0.2 . 1 . . . . 21 ALA CA . 15962 1 96 . 1 1 21 21 ALA CB C 13 18.44 0.2 . 1 . . . . 21 ALA CB . 15962 1 97 . 1 1 21 21 ALA N N 15 122.52 0.1 . 1 . . . . 21 ALA N . 15962 1 98 . 1 1 22 22 ASP H H 1 7.92 0.02 . 1 . . . . 22 ASP HN . 15962 1 99 . 1 1 22 22 ASP C C 13 178.38 0.2 . 1 . . . . 22 ASP CO . 15962 1 100 . 1 1 22 22 ASP CA C 13 57.78 0.2 . 1 . . . . 22 ASP CA . 15962 1 101 . 1 1 22 22 ASP CB C 13 42.74 0.2 . 1 . . . . 22 ASP CB . 15962 1 102 . 1 1 22 22 ASP N N 15 120.74 0.1 . 1 . . . . 22 ASP N . 15962 1 103 . 1 1 23 23 TRP H H 1 9.11 0.02 . 1 . . . . 23 TRP HN . 15962 1 104 . 1 1 23 23 TRP C C 13 178.70 0.2 . 1 . . . . 23 TRP CO . 15962 1 105 . 1 1 23 23 TRP CA C 13 63.22 0.2 . 1 . . . . 23 TRP CA . 15962 1 106 . 1 1 23 23 TRP CB C 13 28.68 0.2 . 1 . . . . 23 TRP CB . 15962 1 107 . 1 1 23 23 TRP N N 15 122.12 0.1 . 1 . . . . 23 TRP N . 15962 1 108 . 1 1 24 24 SER H H 1 8.62 0.02 . 1 . . . . 24 SER HN . 15962 1 109 . 1 1 24 24 SER C C 13 177.01 0.2 . 1 . . . . 24 SER CO . 15962 1 110 . 1 1 24 24 SER CA C 13 62.63 0.2 . 1 . . . . 24 SER CA . 15962 1 111 . 1 1 24 24 SER CB C 13 64.25 0.2 . 1 . . . . 24 SER CB . 15962 1 112 . 1 1 24 24 SER N N 15 113.35 0.1 . 1 . . . . 24 SER N . 15962 1 113 . 1 1 25 25 ALA H H 1 7.45 0.02 . 1 . . . . 25 ALA HN . 15962 1 114 . 1 1 25 25 ALA C C 13 178.90 0.2 . 1 . . . . 25 ALA CO . 15962 1 115 . 1 1 25 25 ALA CA C 13 54.41 0.2 . 1 . . . . 25 ALA CA . 15962 1 116 . 1 1 25 25 ALA CB C 13 18.03 0.2 . 1 . . . . 25 ALA CB . 15962 1 117 . 1 1 25 25 ALA N N 15 124.26 0.1 . 1 . . . . 25 ALA N . 15962 1 118 . 1 1 26 26 TYR H H 1 7.42 0.02 . 1 . . . . 26 TYR HN . 15962 1 119 . 1 1 26 26 TYR C C 13 177.99 0.2 . 1 . . . . 26 TYR CO . 15962 1 120 . 1 1 26 26 TYR CA C 13 58.41 0.2 . 1 . . . . 26 TYR CA . 15962 1 121 . 1 1 26 26 TYR CB C 13 39.65 0.2 . 1 . . . . 26 TYR CB . 15962 1 122 . 1 1 26 26 TYR N N 15 120.36 0.1 . 1 . . . . 26 TYR N . 15962 1 123 . 1 1 27 27 PHE H H 1 8.51 0.02 . 1 . . . . 27 PHE HN . 15962 1 124 . 1 1 27 27 PHE C C 13 176.81 0.2 . 1 . . . . 27 PHE CO . 15962 1 125 . 1 1 27 27 PHE CA C 13 58.12 0.2 . 1 . . . . 27 PHE CA . 15962 1 126 . 1 1 27 27 PHE CB C 13 38.94 0.2 . 1 . . . . 27 PHE CB . 15962 1 127 . 1 1 27 27 PHE N N 15 123.34 0.1 . 1 . . . . 27 PHE N . 15962 1 128 . 1 1 28 28 GLY H H 1 8.27 0.02 . 1 . . . . 28 GLY HN . 15962 1 129 . 1 1 28 28 GLY C C 13 177.29 0.2 . 1 . . . . 28 GLY CO . 15962 1 130 . 1 1 28 28 GLY CA C 13 44.74 0.2 . 1 . . . . 28 GLY CA . 15962 1 131 . 1 1 28 28 GLY N N 15 108.25 0.1 . 1 . . . . 28 GLY N . 15962 1 132 . 1 1 29 29 ASP H H 1 7.28 0.02 . 1 . . . . 29 ASP HN . 15962 1 133 . 1 1 29 29 ASP C C 13 178.10 0.2 . 1 . . . . 29 ASP CO . 15962 1 134 . 1 1 29 29 ASP CA C 13 51.47 0.2 . 1 . . . . 29 ASP CA . 15962 1 135 . 1 1 29 29 ASP CB C 13 42.72 0.2 . 1 . . . . 29 ASP CB . 15962 1 136 . 1 1 29 29 ASP N N 15 116.35 0.1 . 1 . . . . 29 ASP N . 15962 1 137 . 1 1 30 30 VAL H H 1 7.97 0.02 . 1 . . . . 30 VAL HN . 15962 1 138 . 1 1 30 30 VAL C C 13 176.41 0.2 . 1 . . . . 30 VAL CO . 15962 1 139 . 1 1 30 30 VAL CA C 13 61.29 0.2 . 1 . . . . 30 VAL CA . 15962 1 140 . 1 1 30 30 VAL CB C 13 30.98 0.2 . 1 . . . . 30 VAL CB . 15962 1 141 . 1 1 30 30 VAL N N 15 118.44 0.1 . 1 . . . . 30 VAL N . 15962 1 142 . 1 1 31 31 ASN H H 1 8.94 0.02 . 1 . . . . 31 ASN HN . 15962 1 143 . 1 1 31 31 ASN C C 13 172.60 0.2 . 1 . . . . 31 ASN CO . 15962 1 144 . 1 1 31 31 ASN CA C 13 53.09 0.2 . 1 . . . . 31 ASN CA . 15962 1 145 . 1 1 31 31 ASN CB C 13 35.77 0.2 . 1 . . . . 31 ASN CB . 15962 1 146 . 1 1 31 31 ASN N N 15 123.83 0.1 . 1 . . . . 31 ASN N . 15962 1 147 . 1 1 34 34 PRO C C 13 177.52 0.2 . 1 . . . . 34 PRO CO . 15962 1 148 . 1 1 34 34 PRO CA C 13 65.59 0.2 . 1 . . . . 34 PRO CA . 15962 1 149 . 1 1 34 34 PRO CB C 13 32.45 0.2 . 1 . . . . 34 PRO CB . 15962 1 150 . 1 1 35 35 GLY H H 1 9.59 0.02 . 1 . . . . 35 GLY HN . 15962 1 151 . 1 1 35 35 GLY C C 13 175.03 0.2 . 1 . . . . 35 GLY CO . 15962 1 152 . 1 1 35 35 GLY CA C 13 45.94 0.2 . 1 . . . . 35 GLY CA . 15962 1 153 . 1 1 35 35 GLY N N 15 113.92 0.1 . 1 . . . . 35 GLY N . 15962 1 154 . 1 1 36 36 GLN H H 1 8.23 0.02 . 1 . . . . 36 GLN HN . 15962 1 155 . 1 1 36 36 GLN C C 13 180.29 0.2 . 1 . . . . 36 GLN CO . 15962 1 156 . 1 1 36 36 GLN CA C 13 53.97 0.2 . 1 . . . . 36 GLN CA . 15962 1 157 . 1 1 36 36 GLN CB C 13 30.80 0.2 . 1 . . . . 36 GLN CB . 15962 1 158 . 1 1 36 36 GLN N N 15 116.74 0.1 . 1 . . . . 36 GLN N . 15962 1 159 . 1 1 37 37 VAL H H 1 7.85 0.02 . 1 . . . . 37 VAL HN . 15962 1 160 . 1 1 37 37 VAL C C 13 173.90 0.2 . 1 . . . . 37 VAL CO . 15962 1 161 . 1 1 37 37 VAL CA C 13 60.30 0.2 . 1 . . . . 37 VAL CA . 15962 1 162 . 1 1 37 37 VAL CB C 13 33.49 0.2 . 1 . . . . 37 VAL CB . 15962 1 163 . 1 1 37 37 VAL N N 15 122.30 0.1 . 1 . . . . 37 VAL N . 15962 1 164 . 1 1 38 38 VAL H H 1 8.59 0.02 . 1 . . . . 38 VAL HN . 15962 1 165 . 1 1 38 38 VAL C C 13 176.69 0.2 . 1 . . . . 38 VAL CO . 15962 1 166 . 1 1 38 38 VAL CA C 13 61.29 0.2 . 1 . . . . 38 VAL CA . 15962 1 167 . 1 1 38 38 VAL CB C 13 30.48 0.2 . 1 . . . . 38 VAL CB . 15962 1 168 . 1 1 38 38 VAL N N 15 131.03 0.1 . 1 . . . . 38 VAL N . 15962 1 169 . 1 1 39 39 ASP H H 1 7.79 0.02 . 1 . . . . 39 ASP HN . 15962 1 170 . 1 1 39 39 ASP C C 13 177.21 0.2 . 1 . . . . 39 ASP CO . 15962 1 171 . 1 1 39 39 ASP CA C 13 53.05 0.2 . 1 . . . . 39 ASP CA . 15962 1 172 . 1 1 39 39 ASP CB C 13 42.91 0.2 . 1 . . . . 39 ASP CB . 15962 1 173 . 1 1 39 39 ASP N N 15 118.31 0.1 . 1 . . . . 39 ASP N . 15962 1 174 . 1 1 40 40 GLY H H 1 8.11 0.02 . 1 . . . . 40 GLY HN . 15962 1 175 . 1 1 40 40 GLY C C 13 173.89 0.2 . 1 . . . . 40 GLY CO . 15962 1 176 . 1 1 40 40 GLY CA C 13 45.73 0.2 . 1 . . . . 40 GLY CA . 15962 1 177 . 1 1 40 40 GLY N N 15 112.34 0.1 . 1 . . . . 40 GLY N . 15962 1 178 . 1 1 41 41 SER H H 1 8.05 0.02 . 1 . . . . 41 SER HN . 15962 1 179 . 1 1 41 41 SER C C 13 174.17 0.2 . 1 . . . . 41 SER CO . 15962 1 180 . 1 1 41 41 SER CA C 13 58.78 0.2 . 1 . . . . 41 SER CA . 15962 1 181 . 1 1 41 41 SER CB C 13 62.17 0.2 . 1 . . . . 41 SER CB . 15962 1 182 . 1 1 41 41 SER N N 15 115.05 0.1 . 1 . . . . 41 SER N . 15962 1 183 . 1 1 42 42 ASN H H 1 7.49 0.02 . 1 . . . . 42 ASN HN . 15962 1 184 . 1 1 42 42 ASN C C 13 176.40 0.2 . 1 . . . . 42 ASN CO . 15962 1 185 . 1 1 42 42 ASN CA C 13 52.71 0.2 . 1 . . . . 42 ASN CA . 15962 1 186 . 1 1 42 42 ASN CB C 13 38.69 0.2 . 1 . . . . 42 ASN CB . 15962 1 187 . 1 1 42 42 ASN N N 15 114.78 0.1 . 1 . . . . 42 ASN N . 15962 1 188 . 1 1 43 43 THR H H 1 6.87 0.02 . 1 . . . . 43 THR HN . 15962 1 189 . 1 1 43 43 THR C C 13 175.63 0.2 . 1 . . . . 43 THR CO . 15962 1 190 . 1 1 43 43 THR CA C 13 61.46 0.2 . 1 . . . . 43 THR CA . 15962 1 191 . 1 1 43 43 THR CB C 13 71.01 0.2 . 1 . . . . 43 THR CB . 15962 1 192 . 1 1 43 43 THR N N 15 105.69 0.1 . 1 . . . . 43 THR N . 15962 1 193 . 1 1 44 44 GLY H H 1 8.43 0.02 . 1 . . . . 44 GLY HN . 15962 1 194 . 1 1 44 44 GLY C C 13 173.65 0.2 . 1 . . . . 44 GLY CO . 15962 1 195 . 1 1 44 44 GLY CA C 13 45.68 0.2 . 1 . . . . 44 GLY CA . 15962 1 196 . 1 1 44 44 GLY N N 15 111.87 0.1 . 1 . . . . 44 GLY N . 15962 1 197 . 1 1 45 45 GLY H H 1 8.17 0.02 . 1 . . . . 45 GLY HN . 15962 1 198 . 1 1 45 45 GLY C C 13 170.48 0.2 . 1 . . . . 45 GLY CO . 15962 1 199 . 1 1 45 45 GLY CA C 13 45.99 0.2 . 1 . . . . 45 GLY CA . 15962 1 200 . 1 1 45 45 GLY N N 15 107.34 0.1 . 1 . . . . 45 GLY N . 15962 1 201 . 1 1 46 46 PHE H H 1 9.46 0.02 . 1 . . . . 46 PHE HN . 15962 1 202 . 1 1 46 46 PHE C C 13 176.16 0.2 . 1 . . . . 46 PHE CO . 15962 1 203 . 1 1 46 46 PHE CA C 13 57.03 0.2 . 1 . . . . 46 PHE CA . 15962 1 204 . 1 1 46 46 PHE CB C 13 44.26 0.2 . 1 . . . . 46 PHE CB . 15962 1 205 . 1 1 46 46 PHE N N 15 117.63 0.1 . 1 . . . . 46 PHE N . 15962 1 206 . 1 1 47 47 ASN H H 1 8.96 0.02 . 1 . . . . 47 ASN HN . 15962 1 207 . 1 1 47 47 ASN C C 13 175.20 0.2 . 1 . . . . 47 ASN CO . 15962 1 208 . 1 1 47 47 ASN CA C 13 48.99 0.2 . 1 . . . . 47 ASN CA . 15962 1 209 . 1 1 47 47 ASN CB C 13 42.83 0.2 . 1 . . . . 47 ASN CB . 15962 1 210 . 1 1 47 47 ASN N N 15 116.33 0.1 . 1 . . . . 47 ASN N . 15962 1 211 . 1 1 48 48 PRO CA C 13 65.43 0.2 . 1 . . . . 48 PRO CA . 15962 1 212 . 1 1 48 48 PRO CB C 13 34.59 0.2 . 1 . . . . 48 PRO CB . 15962 1 213 . 1 1 49 49 GLY H H 1 8.03 0.02 . 1 . . . . 49 GLY HN . 15962 1 214 . 1 1 49 49 GLY C C 13 176.30 0.2 . 1 . . . . 49 GLY CO . 15962 1 215 . 1 1 49 49 GLY CA C 13 46.28 0.2 . 1 . . . . 49 GLY CA . 15962 1 216 . 1 1 49 49 GLY N N 15 105.75 0.1 . 1 . . . . 49 GLY N . 15962 1 217 . 1 1 50 50 PRO C C 13 176.16 0.2 . 1 . . . . 50 PRO CO . 15962 1 218 . 1 1 50 50 PRO CA C 13 64.50 0.2 . 1 . . . . 50 PRO CA . 15962 1 219 . 1 1 50 50 PRO CB C 13 34.35 0.2 . 1 . . . . 50 PRO CB . 15962 1 220 . 1 1 51 51 PHE H H 1 8.89 0.02 . 1 . . . . 51 PHE HN . 15962 1 221 . 1 1 51 51 PHE C C 13 170.93 0.2 . 1 . . . . 51 PHE CO . 15962 1 222 . 1 1 51 51 PHE CA C 13 56.59 0.2 . 1 . . . . 51 PHE CA . 15962 1 223 . 1 1 51 51 PHE CB C 13 40.66 0.2 . 1 . . . . 51 PHE CB . 15962 1 224 . 1 1 51 51 PHE N N 15 117.22 0.1 . 1 . . . . 51 PHE N . 15962 1 225 . 1 1 52 52 ASP H H 1 6.65 0.02 . 1 . . . . 52 ASP HN . 15962 1 226 . 1 1 52 52 ASP C C 13 174.87 0.2 . 1 . . . . 52 ASP CO . 15962 1 227 . 1 1 52 52 ASP CA C 13 51.84 0.2 . 1 . . . . 52 ASP CA . 15962 1 228 . 1 1 52 52 ASP CB C 13 45.75 0.2 . 1 . . . . 52 ASP CB . 15962 1 229 . 1 1 52 52 ASP N N 15 113.58 0.1 . 1 . . . . 52 ASP N . 15962 1 230 . 1 1 53 53 GLY H H 1 8.68 0.02 . 1 . . . . 53 GLY HN . 15962 1 231 . 1 1 53 53 GLY C C 13 171.37 0.2 . 1 . . . . 53 GLY CO . 15962 1 232 . 1 1 53 53 GLY CA C 13 47.31 0.2 . 1 . . . . 53 GLY CA . 15962 1 233 . 1 1 53 53 GLY N N 15 106.82 0.1 . 1 . . . . 53 GLY N . 15962 1 234 . 1 1 54 54 SER H H 1 8.90 0.02 . 1 . . . . 54 SER HN . 15962 1 235 . 1 1 54 54 SER C C 13 176.84 0.2 . 1 . . . . 54 SER CO . 15962 1 236 . 1 1 54 54 SER CA C 13 58.12 0.2 . 1 . . . . 54 SER CA . 15962 1 237 . 1 1 54 54 SER CB C 13 63.96 0.2 . 1 . . . . 54 SER CB . 15962 1 238 . 1 1 54 54 SER N N 15 114.07 0.1 . 1 . . . . 54 SER N . 15962 1 239 . 1 1 55 55 GLN H H 1 8.11 0.02 . 1 . . . . 55 GLN HN . 15962 1 240 . 1 1 55 55 GLN C C 13 175.26 0.2 . 1 . . . . 55 GLN CO . 15962 1 241 . 1 1 55 55 GLN CA C 13 54.51 0.2 . 1 . . . . 55 GLN CA . 15962 1 242 . 1 1 55 55 GLN CB C 13 37.20 0.2 . 1 . . . . 55 GLN CB . 15962 1 243 . 1 1 55 55 GLN N N 15 117.13 0.1 . 1 . . . . 55 GLN N . 15962 1 244 . 1 1 56 56 TYR H H 1 9.46 0.02 . 1 . . . . 56 TYR HN . 15962 1 245 . 1 1 56 56 TYR C C 13 172.17 0.2 . 1 . . . . 56 TYR CO . 15962 1 246 . 1 1 56 56 TYR CA C 13 57.30 0.2 . 1 . . . . 56 TYR CA . 15962 1 247 . 1 1 56 56 TYR CB C 13 42.41 0.2 . 1 . . . . 56 TYR CB . 15962 1 248 . 1 1 56 56 TYR N N 15 122.80 0.1 . 1 . . . . 56 TYR N . 15962 1 249 . 1 1 57 57 ALA H H 1 8.18 0.02 . 1 . . . . 57 ALA HN . 15962 1 250 . 1 1 57 57 ALA C C 13 174.35 0.2 . 1 . . . . 57 ALA CO . 15962 1 251 . 1 1 57 57 ALA CA C 13 49.35 0.2 . 1 . . . . 57 ALA CA . 15962 1 252 . 1 1 57 57 ALA CB C 13 23.99 0.2 . 1 . . . . 57 ALA CB . 15962 1 253 . 1 1 57 57 ALA N N 15 129.09 0.1 . 1 . . . . 57 ALA N . 15962 1 254 . 1 1 58 58 LEU H H 1 7.09 0.02 . 1 . . . . 58 LEU HN . 15962 1 255 . 1 1 58 58 LEU C C 13 172.63 0.2 . 1 . . . . 58 LEU CO . 15962 1 256 . 1 1 58 58 LEU CA C 13 53.86 0.2 . 1 . . . . 58 LEU CA . 15962 1 257 . 1 1 58 58 LEU CB C 13 45.15 0.2 . 1 . . . . 58 LEU CB . 15962 1 258 . 1 1 58 58 LEU N N 15 121.00 0.1 . 1 . . . . 58 LEU N . 15962 1 259 . 1 1 59 59 LYS H H 1 7.83 0.02 . 1 . . . . 59 LYS HN . 15962 1 260 . 1 1 59 59 LYS C C 13 174.46 0.2 . 1 . . . . 59 LYS CO . 15962 1 261 . 1 1 59 59 LYS CA C 13 54.46 0.2 . 1 . . . . 59 LYS CA . 15962 1 262 . 1 1 59 59 LYS CB C 13 34.70 0.2 . 1 . . . . 59 LYS CB . 15962 1 263 . 1 1 59 59 LYS N N 15 124.94 0.1 . 1 . . . . 59 LYS N . 15962 1 264 . 1 1 60 60 SER H H 1 8.22 0.02 . 1 . . . . 60 SER HN . 15962 1 265 . 1 1 60 60 SER C C 13 174.89 0.2 . 1 . . . . 60 SER CO . 15962 1 266 . 1 1 60 60 SER CA C 13 57.70 0.2 . 1 . . . . 60 SER CA . 15962 1 267 . 1 1 60 60 SER CB C 13 63.42 0.2 . 1 . . . . 60 SER CB . 15962 1 268 . 1 1 60 60 SER N N 15 117.52 0.1 . 1 . . . . 60 SER N . 15962 1 269 . 1 1 61 61 THR H H 1 7.62 0.02 . 1 . . . . 61 THR HN . 15962 1 270 . 1 1 61 61 THR C C 13 174.77 0.2 . 1 . . . . 61 THR CO . 15962 1 271 . 1 1 61 61 THR CA C 13 61.98 0.2 . 1 . . . . 61 THR CA . 15962 1 272 . 1 1 61 61 THR CB C 13 68.45 0.2 . 1 . . . . 61 THR CB . 15962 1 273 . 1 1 61 61 THR N N 15 114.51 0.1 . 1 . . . . 61 THR N . 15962 1 274 . 1 1 62 62 ALA H H 1 8.40 0.02 . 1 . . . . 62 ALA HN . 15962 1 275 . 1 1 62 62 ALA C C 13 176.64 0.2 . 1 . . . . 62 ALA CO . 15962 1 276 . 1 1 62 62 ALA CA C 13 47.96 0.2 . 1 . . . . 62 ALA CA . 15962 1 277 . 1 1 62 62 ALA CB C 13 21.03 0.2 . 1 . . . . 62 ALA CB . 15962 1 278 . 1 1 62 62 ALA N N 15 125.96 0.1 . 1 . . . . 62 ALA N . 15962 1 279 . 1 1 63 63 SER H H 1 7.81 0.02 . 1 . . . . 63 SER HN . 15962 1 280 . 1 1 63 63 SER C C 13 172.45 0.2 . 1 . . . . 63 SER CO . 15962 1 281 . 1 1 63 63 SER CA C 13 56.82 0.2 . 1 . . . . 63 SER CA . 15962 1 282 . 1 1 63 63 SER CB C 13 66.21 0.2 . 1 . . . . 63 SER CB . 15962 1 283 . 1 1 63 63 SER N N 15 116.02 0.1 . 1 . . . . 63 SER N . 15962 1 284 . 1 1 64 64 ASP H H 1 8.00 0.02 . 1 . . . . 64 ASP HN . 15962 1 285 . 1 1 64 64 ASP C C 13 175.89 0.2 . 1 . . . . 64 ASP CO . 15962 1 286 . 1 1 64 64 ASP CA C 13 54.44 0.2 . 1 . . . . 64 ASP CA . 15962 1 287 . 1 1 64 64 ASP CB C 13 41.22 0.2 . 1 . . . . 64 ASP CB . 15962 1 288 . 1 1 64 64 ASP N N 15 114.89 0.1 . 1 . . . . 64 ASP N . 15962 1 289 . 1 1 65 65 ALA H H 1 7.64 0.02 . 1 . . . . 65 ALA HN . 15962 1 290 . 1 1 65 65 ALA C C 13 175.26 0.2 . 1 . . . . 65 ALA CO . 15962 1 291 . 1 1 65 65 ALA CA C 13 52.65 0.2 . 1 . . . . 65 ALA CA . 15962 1 292 . 1 1 65 65 ALA CB C 13 19.73 0.2 . 1 . . . . 65 ALA CB . 15962 1 293 . 1 1 65 65 ALA N N 15 124.13 0.1 . 1 . . . . 65 ALA N . 15962 1 294 . 1 1 66 66 ALA H H 1 9.26 0.02 . 1 . . . . 66 ALA HN . 15962 1 295 . 1 1 66 66 ALA C C 13 174.23 0.2 . 1 . . . . 66 ALA CO . 15962 1 296 . 1 1 66 66 ALA CA C 13 52.00 0.2 . 1 . . . . 66 ALA CA . 15962 1 297 . 1 1 66 66 ALA CB C 13 25.08 0.2 . 1 . . . . 66 ALA CB . 15962 1 298 . 1 1 66 66 ALA N N 15 120.56 0.1 . 1 . . . . 66 ALA N . 15962 1 299 . 1 1 67 67 PHE H H 1 8.23 0.02 . 1 . . . . 67 PHE HN . 15962 1 300 . 1 1 67 67 PHE C C 13 172.94 0.2 . 1 . . . . 67 PHE CO . 15962 1 301 . 1 1 67 67 PHE CA C 13 55.14 0.2 . 1 . . . . 67 PHE CA . 15962 1 302 . 1 1 67 67 PHE CB C 13 44.11 0.2 . 1 . . . . 67 PHE CB . 15962 1 303 . 1 1 67 67 PHE N N 15 112.87 0.1 . 1 . . . . 67 PHE N . 15962 1 304 . 1 1 68 68 ILE H H 1 8.68 0.02 . 1 . . . . 68 ILE HN . 15962 1 305 . 1 1 68 68 ILE C C 13 176.35 0.2 . 1 . . . . 68 ILE CO . 15962 1 306 . 1 1 68 68 ILE CA C 13 60.60 0.2 . 1 . . . . 68 ILE CA . 15962 1 307 . 1 1 68 68 ILE CB C 13 42.24 0.2 . 1 . . . . 68 ILE CB . 15962 1 308 . 1 1 68 68 ILE N N 15 114.99 0.1 . 1 . . . . 68 ILE N . 15962 1 309 . 1 1 69 69 ALA H H 1 10.43 0.02 . 1 . . . . 69 ALA HN . 15962 1 310 . 1 1 69 69 ALA C C 13 175.20 0.2 . 1 . . . . 69 ALA CO . 15962 1 311 . 1 1 69 69 ALA CA C 13 50.26 0.2 . 1 . . . . 69 ALA CA . 15962 1 312 . 1 1 69 69 ALA CB C 13 20.76 0.2 . 1 . . . . 69 ALA CB . 15962 1 313 . 1 1 69 69 ALA N N 15 135.59 0.1 . 1 . . . . 69 ALA N . 15962 1 314 . 1 1 70 70 GLY H H 1 9.49 0.02 . 1 . . . . 70 GLY HN . 15962 1 315 . 1 1 70 70 GLY C C 13 173.83 0.2 . 1 . . . . 70 GLY CO . 15962 1 316 . 1 1 70 70 GLY CA C 13 43.60 0.2 . 1 . . . . 70 GLY CA . 15962 1 317 . 1 1 70 70 GLY N N 15 110.91 0.1 . 1 . . . . 70 GLY N . 15962 1 318 . 1 1 71 71 GLY H H 1 8.67 0.02 . 1 . . . . 71 GLY HN . 15962 1 319 . 1 1 71 71 GLY C C 13 171.68 0.2 . 1 . . . . 71 GLY CO . 15962 1 320 . 1 1 71 71 GLY CA C 13 46.58 0.2 . 1 . . . . 71 GLY CA . 15962 1 321 . 1 1 71 71 GLY N N 15 111.20 0.1 . 1 . . . . 71 GLY N . 15962 1 322 . 1 1 72 72 ASP H H 1 9.59 0.02 . 1 . . . . 72 ASP HN . 15962 1 323 . 1 1 72 72 ASP C C 13 173.74 0.2 . 1 . . . . 72 ASP CO . 15962 1 324 . 1 1 72 72 ASP CA C 13 54.43 0.2 . 1 . . . . 72 ASP CA . 15962 1 325 . 1 1 72 72 ASP CB C 13 41.58 0.2 . 1 . . . . 72 ASP CB . 15962 1 326 . 1 1 72 72 ASP N N 15 129.58 0.1 . 1 . . . . 72 ASP N . 15962 1 327 . 1 1 73 73 LEU H H 1 8.51 0.02 . 1 . . . . 73 LEU HN . 15962 1 328 . 1 1 73 73 LEU C C 13 176.15 0.2 . 1 . . . . 73 LEU CO . 15962 1 329 . 1 1 73 73 LEU CA C 13 54.56 0.2 . 1 . . . . 73 LEU CA . 15962 1 330 . 1 1 73 73 LEU CB C 13 47.07 0.2 . 1 . . . . 73 LEU CB . 15962 1 331 . 1 1 73 73 LEU N N 15 123.34 0.1 . 1 . . . . 73 LEU N . 15962 1 332 . 1 1 74 74 HIS H H 1 8.17 0.02 . 1 . . . . 74 HIS HN . 15962 1 333 . 1 1 74 74 HIS C C 13 173.71 0.2 . 1 . . . . 74 HIS CO . 15962 1 334 . 1 1 74 74 HIS CA C 13 58.09 0.2 . 1 . . . . 74 HIS CA . 15962 1 335 . 1 1 74 74 HIS CB C 13 31.56 0.2 . 1 . . . . 74 HIS CB . 15962 1 336 . 1 1 74 74 HIS N N 15 118.42 0.1 . 1 . . . . 74 HIS N . 15962 1 337 . 1 1 75 75 TYR H H 1 8.42 0.02 . 1 . . . . 75 TYR HN . 15962 1 338 . 1 1 75 75 TYR C C 13 174.20 0.2 . 1 . . . . 75 TYR CO . 15962 1 339 . 1 1 75 75 TYR CA C 13 52.51 0.2 . 1 . . . . 75 TYR CA . 15962 1 340 . 1 1 75 75 TYR CB C 13 34.55 0.2 . 1 . . . . 75 TYR CB . 15962 1 341 . 1 1 75 75 TYR N N 15 125.07 0.1 . 1 . . . . 75 TYR N . 15962 1 342 . 1 1 76 76 THR C C 13 176.31 0.2 . 1 . . . . 76 THR CO . 15962 1 343 . 1 1 77 77 LEU C C 13 171.10 0.2 . 1 . . . . 77 LEU CO . 15962 1 344 . 1 1 77 77 LEU CA C 13 58.29 0.2 . 1 . . . . 77 LEU CA . 15962 1 345 . 1 1 77 77 LEU CB C 13 41.48 0.2 . 1 . . . . 77 LEU CB . 15962 1 346 . 1 1 78 78 PHE H H 1 6.51 0.02 . 1 . . . . 78 PHE HN . 15962 1 347 . 1 1 78 78 PHE C C 13 171.10 0.2 . 1 . . . . 78 PHE CO . 15962 1 348 . 1 1 78 78 PHE CA C 13 56.79 0.2 . 1 . . . . 78 PHE CA . 15962 1 349 . 1 1 78 78 PHE CB C 13 38.55 0.2 . 1 . . . . 78 PHE CB . 15962 1 350 . 1 1 78 78 PHE N N 15 120.66 0.1 . 1 . . . . 78 PHE N . 15962 1 351 . 1 1 79 79 SER H H 1 7.05 0.02 . 1 . . . . 79 SER HN . 15962 1 352 . 1 1 79 79 SER C C 13 170.58 0.2 . 1 . . . . 79 SER CO . 15962 1 353 . 1 1 79 79 SER CA C 13 57.66 0.2 . 1 . . . . 79 SER CA . 15962 1 354 . 1 1 79 79 SER CB C 13 62.97 0.2 . 1 . . . . 79 SER CB . 15962 1 355 . 1 1 79 79 SER N N 15 118.66 0.1 . 1 . . . . 79 SER N . 15962 1 356 . 1 1 80 80 ASN H H 1 7.70 0.02 . 1 . . . . 80 ASN HN . 15962 1 357 . 1 1 80 80 ASN C C 13 173.70 0.2 . 1 . . . . 80 ASN CO . 15962 1 358 . 1 1 80 80 ASN CA C 13 51.44 0.2 . 1 . . . . 80 ASN CA . 15962 1 359 . 1 1 80 80 ASN CB C 13 39.15 0.2 . 1 . . . . 80 ASN CB . 15962 1 360 . 1 1 80 80 ASN N N 15 118.03 0.1 . 1 . . . . 80 ASN N . 15962 1 361 . 1 1 81 81 PRO C C 13 176.51 0.2 . 1 . . . . 81 PRO CO . 15962 1 362 . 1 1 81 81 PRO CA C 13 61.36 0.2 . 1 . . . . 81 PRO CA . 15962 1 363 . 1 1 81 81 PRO CB C 13 32.48 0.2 . 1 . . . . 81 PRO CB . 15962 1 364 . 1 1 82 82 SER H H 1 8.19 0.02 . 1 . . . . 82 SER HN . 15962 1 365 . 1 1 82 82 SER C C 13 174.80 0.2 . 1 . . . . 82 SER CO . 15962 1 366 . 1 1 82 82 SER CA C 13 58.23 0.2 . 1 . . . . 82 SER CA . 15962 1 367 . 1 1 82 82 SER CB C 13 63.37 0.2 . 1 . . . . 82 SER CB . 15962 1 368 . 1 1 82 82 SER N N 15 124.76 0.1 . 1 . . . . 82 SER N . 15962 1 369 . 1 1 83 83 HIS C C 13 176.30 0.2 . 1 . . . . 83 HIS CO . 15962 1 370 . 1 1 83 83 HIS CA C 13 57.04 0.2 . 1 . . . . 83 HIS CA . 15962 1 371 . 1 1 83 83 HIS CB C 13 29.40 0.2 . 1 . . . . 83 HIS CB . 15962 1 372 . 1 1 84 84 THR H H 1 7.53 0.02 . 1 . . . . 84 THR HN . 15962 1 373 . 1 1 84 84 THR C C 13 174.70 0.2 . 1 . . . . 84 THR CO . 15962 1 374 . 1 1 84 84 THR CA C 13 60.87 0.2 . 1 . . . . 84 THR CA . 15962 1 375 . 1 1 84 84 THR CB C 13 68.21 0.2 . 1 . . . . 84 THR CB . 15962 1 376 . 1 1 84 84 THR N N 15 114.44 0.1 . 1 . . . . 84 THR N . 15962 1 377 . 1 1 85 85 LEU C C 13 174.31 0.2 . 1 . . . . 85 LEU CO . 15962 1 378 . 1 1 85 85 LEU CA C 13 54.23 0.2 . 1 . . . . 85 LEU CA . 15962 1 379 . 1 1 85 85 LEU CB C 13 45.92 0.2 . 1 . . . . 85 LEU CB . 15962 1 380 . 1 1 86 86 TRP H H 1 9.57 0.02 . 1 . . . . 86 TRP HN . 15962 1 381 . 1 1 86 86 TRP C C 13 172.23 0.2 . 1 . . . . 86 TRP CO . 15962 1 382 . 1 1 86 86 TRP CA C 13 55.26 0.2 . 1 . . . . 86 TRP CA . 15962 1 383 . 1 1 86 86 TRP CB C 13 30.28 0.2 . 1 . . . . 86 TRP CB . 15962 1 384 . 1 1 86 86 TRP N N 15 125.84 0.1 . 1 . . . . 86 TRP N . 15962 1 385 . 1 1 87 87 GLY H H 1 8.57 0.02 . 1 . . . . 87 GLY HN . 15962 1 386 . 1 1 87 87 GLY C C 13 172.22 0.2 . 1 . . . . 87 GLY CO . 15962 1 387 . 1 1 87 87 GLY CA C 13 43.16 0.2 . 1 . . . . 87 GLY CA . 15962 1 388 . 1 1 87 87 GLY N N 15 106.25 0.1 . 1 . . . . 87 GLY N . 15962 1 389 . 1 1 88 88 LYS H H 1 8.48 0.02 . 1 . . . . 88 LYS HN . 15962 1 390 . 1 1 88 88 LYS C C 13 175.17 0.2 . 1 . . . . 88 LYS CO . 15962 1 391 . 1 1 88 88 LYS CA C 13 54.61 0.2 . 1 . . . . 88 LYS CA . 15962 1 392 . 1 1 88 88 LYS CB C 13 34.57 0.2 . 1 . . . . 88 LYS CB . 15962 1 393 . 1 1 88 88 LYS N N 15 120.80 0.1 . 1 . . . . 88 LYS N . 15962 1 394 . 1 1 89 89 LEU H H 1 8.79 0.02 . 1 . . . . 89 LEU HN . 15962 1 395 . 1 1 89 89 LEU C C 13 172.93 0.2 . 1 . . . . 89 LEU CO . 15962 1 396 . 1 1 89 89 LEU CA C 13 53.74 0.2 . 1 . . . . 89 LEU CA . 15962 1 397 . 1 1 89 89 LEU CB C 13 46.15 0.2 . 1 . . . . 89 LEU CB . 15962 1 398 . 1 1 89 89 LEU N N 15 126.62 0.1 . 1 . . . . 89 LEU N . 15962 1 399 . 1 1 90 90 ASP H H 1 9.52 0.02 . 1 . . . . 90 ASP HN . 15962 1 400 . 1 1 90 90 ASP C C 13 176.80 0.2 . 1 . . . . 90 ASP CO . 15962 1 401 . 1 1 90 90 ASP CA C 13 55.52 0.2 . 1 . . . . 90 ASP CA . 15962 1 402 . 1 1 90 90 ASP CB C 13 44.89 0.2 . 1 . . . . 90 ASP CB . 15962 1 403 . 1 1 90 90 ASP N N 15 125.06 0.1 . 1 . . . . 90 ASP N . 15962 1 404 . 1 1 91 91 SER H H 1 8.66 0.02 . 1 . . . . 91 SER HN . 15962 1 405 . 1 1 91 91 SER C C 13 173.59 0.2 . 1 . . . . 91 SER CO . 15962 1 406 . 1 1 91 91 SER CA C 13 56.86 0.2 . 1 . . . . 91 SER CA . 15962 1 407 . 1 1 91 91 SER CB C 13 66.67 0.2 . 1 . . . . 91 SER CB . 15962 1 408 . 1 1 91 91 SER N N 15 111.79 0.1 . 1 . . . . 91 SER N . 15962 1 409 . 1 1 92 92 ILE H H 1 9.02 0.02 . 1 . . . . 92 ILE HN . 15962 1 410 . 1 1 92 92 ILE C C 13 172.76 0.2 . 1 . . . . 92 ILE CO . 15962 1 411 . 1 1 92 92 ILE CA C 13 59.66 0.2 . 1 . . . . 92 ILE CA . 15962 1 412 . 1 1 92 92 ILE CB C 13 42.12 0.2 . 1 . . . . 92 ILE CB . 15962 1 413 . 1 1 92 92 ILE N N 15 120.14 0.1 . 1 . . . . 92 ILE N . 15962 1 414 . 1 1 93 93 ALA H H 1 8.96 0.02 . 1 . . . . 93 ALA HN . 15962 1 415 . 1 1 93 93 ALA C C 13 174.79 0.2 . 1 . . . . 93 ALA CO . 15962 1 416 . 1 1 93 93 ALA CA C 13 50.78 0.2 . 1 . . . . 93 ALA CA . 15962 1 417 . 1 1 93 93 ALA CB C 13 21.50 0.2 . 1 . . . . 93 ALA CB . 15962 1 418 . 1 1 93 93 ALA N N 15 131.11 0.1 . 1 . . . . 93 ALA N . 15962 1 419 . 1 1 94 94 LEU H H 1 8.76 0.02 . 1 . . . . 94 LEU HN . 15962 1 420 . 1 1 94 94 LEU C C 13 176.83 0.2 . 1 . . . . 94 LEU CO . 15962 1 421 . 1 1 94 94 LEU CA C 13 53.59 0.2 . 1 . . . . 94 LEU CA . 15962 1 422 . 1 1 94 94 LEU CB C 13 43.25 0.2 . 1 . . . . 94 LEU CB . 15962 1 423 . 1 1 94 94 LEU N N 15 120.53 0.1 . 1 . . . . 94 LEU N . 15962 1 424 . 1 1 95 95 GLY H H 1 8.14 0.02 . 1 . . . . 95 GLY HN . 15962 1 425 . 1 1 95 95 GLY C C 13 171.18 0.2 . 1 . . . . 95 GLY CO . 15962 1 426 . 1 1 95 95 GLY CA C 13 46.99 0.2 . 1 . . . . 95 GLY CA . 15962 1 427 . 1 1 95 95 GLY N N 15 109.11 0.1 . 1 . . . . 95 GLY N . 15962 1 428 . 1 1 96 96 ASP H H 1 8.90 0.02 . 1 . . . . 96 ASP HN . 15962 1 429 . 1 1 96 96 ASP C C 13 174.11 0.2 . 1 . . . . 96 ASP CO . 15962 1 430 . 1 1 96 96 ASP CA C 13 53.56 0.2 . 1 . . . . 96 ASP CA . 15962 1 431 . 1 1 96 96 ASP CB C 13 45.15 0.2 . 1 . . . . 96 ASP CB . 15962 1 432 . 1 1 96 96 ASP N N 15 123.16 0.1 . 1 . . . . 96 ASP N . 15962 1 433 . 1 1 97 97 THR H H 1 8.29 0.02 . 1 . . . . 97 THR HN . 15962 1 434 . 1 1 97 97 THR C C 13 172.56 0.2 . 1 . . . . 97 THR CO . 15962 1 435 . 1 1 97 97 THR CA C 13 64.44 0.2 . 1 . . . . 97 THR CA . 15962 1 436 . 1 1 97 97 THR CB C 13 65.30 0.2 . 1 . . . . 97 THR CB . 15962 1 437 . 1 1 97 97 THR N N 15 111.06 0.1 . 1 . . . . 97 THR N . 15962 1 438 . 1 1 98 98 LEU H H 1 8.46 0.02 . 1 . . . . 98 LEU HN . 15962 1 439 . 1 1 98 98 LEU C C 13 176.54 0.2 . 1 . . . . 98 LEU CO . 15962 1 440 . 1 1 98 98 LEU CA C 13 55.11 0.2 . 1 . . . . 98 LEU CA . 15962 1 441 . 1 1 98 98 LEU CB C 13 42.99 0.2 . 1 . . . . 98 LEU CB . 15962 1 442 . 1 1 98 98 LEU N N 15 128.37 0.1 . 1 . . . . 98 LEU N . 15962 1 443 . 1 1 99 99 THR H H 1 9.34 0.02 . 1 . . . . 99 THR HN . 15962 1 444 . 1 1 99 99 THR C C 13 173.70 0.2 . 1 . . . . 99 THR CO . 15962 1 445 . 1 1 99 99 THR CA C 13 59.99 0.2 . 1 . . . . 99 THR CA . 15962 1 446 . 1 1 99 99 THR CB C 13 71.86 0.2 . 1 . . . . 99 THR CB . 15962 1 447 . 1 1 99 99 THR N N 15 120.84 0.1 . 1 . . . . 99 THR N . 15962 1 448 . 1 1 100 100 GLY H H 1 8.35 0.02 . 1 . . . . 100 GLY HN . 15962 1 449 . 1 1 100 100 GLY C C 13 173.39 0.2 . 1 . . . . 100 GLY CO . 15962 1 450 . 1 1 100 100 GLY CA C 13 44.92 0.2 . 1 . . . . 100 GLY CA . 15962 1 451 . 1 1 100 100 GLY N N 15 106.25 0.1 . 1 . . . . 100 GLY N . 15962 1 452 . 1 1 101 101 GLY H H 1 6.74 0.02 . 1 . . . . 101 GLY HN . 15962 1 453 . 1 1 101 101 GLY C C 13 173.82 0.2 . 1 . . . . 101 GLY CO . 15962 1 454 . 1 1 101 101 GLY CA C 13 43.48 0.2 . 1 . . . . 101 GLY CA . 15962 1 455 . 1 1 101 101 GLY N N 15 106.29 0.1 . 1 . . . . 101 GLY N . 15962 1 456 . 1 1 102 102 ALA H H 1 8.70 0.02 . 1 . . . . 102 ALA HN . 15962 1 457 . 1 1 102 102 ALA C C 13 175.37 0.2 . 1 . . . . 102 ALA CO . 15962 1 458 . 1 1 102 102 ALA CA C 13 55.22 0.2 . 1 . . . . 102 ALA CA . 15962 1 459 . 1 1 102 102 ALA CB C 13 19.72 0.2 . 1 . . . . 102 ALA CB . 15962 1 460 . 1 1 102 102 ALA N N 15 123.56 0.1 . 1 . . . . 102 ALA N . 15962 1 461 . 1 1 103 103 SER C C 13 175.02 0.2 . 1 . . . . 103 SER CO . 15962 1 462 . 1 1 103 103 SER CA C 13 58.51 0.2 . 1 . . . . 103 SER CA . 15962 1 463 . 1 1 103 103 SER CB C 13 63.11 0.2 . 1 . . . . 103 SER CB . 15962 1 464 . 1 1 104 104 SER H H 1 7.41 0.02 . 1 . . . . 104 SER HN . 15962 1 465 . 1 1 104 104 SER C C 13 174.51 0.2 . 1 . . . . 104 SER CO . 15962 1 466 . 1 1 104 104 SER CA C 13 57.64 0.2 . 1 . . . . 104 SER CA . 15962 1 467 . 1 1 104 104 SER CB C 13 63.80 0.2 . 1 . . . . 104 SER CB . 15962 1 468 . 1 1 104 104 SER N N 15 114.78 0.1 . 1 . . . . 104 SER N . 15962 1 469 . 1 1 105 105 GLY H H 1 7.94 0.02 . 1 . . . . 105 GLY HN . 15962 1 470 . 1 1 105 105 GLY C C 13 174.22 0.2 . 1 . . . . 105 GLY CO . 15962 1 471 . 1 1 105 105 GLY CA C 13 45.39 0.2 . 1 . . . . 105 GLY CA . 15962 1 472 . 1 1 105 105 GLY N N 15 109.01 0.1 . 1 . . . . 105 GLY N . 15962 1 473 . 1 1 106 106 GLY H H 1 7.67 0.02 . 1 . . . . 106 GLY HN . 15962 1 474 . 1 1 106 106 GLY C C 13 174.42 0.2 . 1 . . . . 106 GLY CO . 15962 1 475 . 1 1 106 106 GLY CA C 13 44.20 0.2 . 1 . . . . 106 GLY CA . 15962 1 476 . 1 1 106 106 GLY N N 15 107.40 0.1 . 1 . . . . 106 GLY N . 15962 1 477 . 1 1 107 107 TYR H H 1 9.31 0.02 . 1 . . . . 107 TYR HN . 15962 1 478 . 1 1 107 107 TYR C C 13 175.82 0.2 . 1 . . . . 107 TYR CO . 15962 1 479 . 1 1 107 107 TYR CA C 13 58.53 0.2 . 1 . . . . 107 TYR CA . 15962 1 480 . 1 1 107 107 TYR CB C 13 40.99 0.2 . 1 . . . . 107 TYR CB . 15962 1 481 . 1 1 107 107 TYR N N 15 121.46 0.1 . 1 . . . . 107 TYR N . 15962 1 482 . 1 1 108 108 ALA H H 1 8.79 0.02 . 1 . . . . 108 ALA HN . 15962 1 483 . 1 1 108 108 ALA C C 13 174.68 0.2 . 1 . . . . 108 ALA CO . 15962 1 484 . 1 1 108 108 ALA CA C 13 51.55 0.2 . 1 . . . . 108 ALA CA . 15962 1 485 . 1 1 108 108 ALA CB C 13 22.30 0.2 . 1 . . . . 108 ALA CB . 15962 1 486 . 1 1 108 108 ALA N N 15 123.96 0.1 . 1 . . . . 108 ALA N . 15962 1 487 . 1 1 109 109 LEU H H 1 8.30 0.02 . 1 . . . . 109 LEU HN . 15962 1 488 . 1 1 109 109 LEU C C 13 177.06 0.2 . 1 . . . . 109 LEU CO . 15962 1 489 . 1 1 109 109 LEU CA C 13 52.68 0.2 . 1 . . . . 109 LEU CA . 15962 1 490 . 1 1 109 109 LEU CB C 13 43.17 0.2 . 1 . . . . 109 LEU CB . 15962 1 491 . 1 1 109 109 LEU N N 15 119.72 0.1 . 1 . . . . 109 LEU N . 15962 1 492 . 1 1 110 110 ASP H H 1 9.31 0.02 . 1 . . . . 110 ASP HN . 15962 1 493 . 1 1 110 110 ASP C C 13 177.57 0.2 . 1 . . . . 110 ASP CO . 15962 1 494 . 1 1 110 110 ASP CA C 13 56.51 0.2 . 1 . . . . 110 ASP CA . 15962 1 495 . 1 1 110 110 ASP CB C 13 41.59 0.2 . 1 . . . . 110 ASP CB . 15962 1 496 . 1 1 110 110 ASP N N 15 124.72 0.1 . 1 . . . . 110 ASP N . 15962 1 497 . 1 1 111 111 SER H H 1 7.74 0.02 . 1 . . . . 111 SER HN . 15962 1 498 . 1 1 111 111 SER C C 13 173.25 0.2 . 1 . . . . 111 SER CO . 15962 1 499 . 1 1 111 111 SER CA C 13 55.67 0.2 . 1 . . . . 111 SER CA . 15962 1 500 . 1 1 111 111 SER CB C 13 63.13 0.2 . 1 . . . . 111 SER CB . 15962 1 501 . 1 1 111 111 SER N N 15 112.06 0.1 . 1 . . . . 111 SER N . 15962 1 502 . 1 1 112 112 GLN H H 1 8.75 0.02 . 1 . . . . 112 GLN HN . 15962 1 503 . 1 1 112 112 GLN C C 13 175.19 0.2 . 1 . . . . 112 GLN CO . 15962 1 504 . 1 1 112 112 GLN CA C 13 56.47 0.2 . 1 . . . . 112 GLN CA . 15962 1 505 . 1 1 112 112 GLN CB C 13 30.02 0.2 . 1 . . . . 112 GLN CB . 15962 1 506 . 1 1 112 112 GLN N N 15 126.65 0.1 . 1 . . . . 112 GLN N . 15962 1 507 . 1 1 113 113 GLU H H 1 8.85 0.02 . 1 . . . . 113 GLU HN . 15962 1 508 . 1 1 113 113 GLU C C 13 175.34 0.2 . 1 . . . . 113 GLU CO . 15962 1 509 . 1 1 113 113 GLU CA C 13 58.44 0.2 . 1 . . . . 113 GLU CA . 15962 1 510 . 1 1 113 113 GLU CB C 13 30.45 0.2 . 1 . . . . 113 GLU CB . 15962 1 511 . 1 1 113 113 GLU N N 15 128.55 0.1 . 1 . . . . 113 GLU N . 15962 1 512 . 1 1 114 114 VAL H H 1 7.35 0.02 . 1 . . . . 114 VAL HN . 15962 1 513 . 1 1 114 114 VAL C C 13 173.70 0.2 . 1 . . . . 114 VAL CO . 15962 1 514 . 1 1 114 114 VAL CA C 13 60.19 0.2 . 1 . . . . 114 VAL CA . 15962 1 515 . 1 1 114 114 VAL CB C 13 37.69 0.2 . 1 . . . . 114 VAL CB . 15962 1 516 . 1 1 114 114 VAL N N 15 117.03 0.1 . 1 . . . . 114 VAL N . 15962 1 517 . 1 1 115 115 SER H H 1 8.61 0.02 . 1 . . . . 115 SER HN . 15962 1 518 . 1 1 115 115 SER C C 13 172.44 0.2 . 1 . . . . 115 SER CO . 15962 1 519 . 1 1 115 115 SER CA C 13 56.12 0.2 . 1 . . . . 115 SER CA . 15962 1 520 . 1 1 115 115 SER CB C 13 66.11 0.2 . 1 . . . . 115 SER CB . 15962 1 521 . 1 1 115 115 SER N N 15 117.48 0.1 . 1 . . . . 115 SER N . 15962 1 522 . 1 1 116 116 PHE H H 1 9.18 0.02 . 1 . . . . 116 PHE HN . 15962 1 523 . 1 1 116 116 PHE C C 13 174.22 0.2 . 1 . . . . 116 PHE CO . 15962 1 524 . 1 1 116 116 PHE CA C 13 55.99 0.2 . 1 . . . . 116 PHE CA . 15962 1 525 . 1 1 116 116 PHE CB C 13 41.97 0.2 . 1 . . . . 116 PHE CB . 15962 1 526 . 1 1 116 116 PHE N N 15 122.65 0.1 . 1 . . . . 116 PHE N . 15962 1 527 . 1 1 117 117 SER H H 1 9.45 0.02 . 1 . . . . 117 SER HN . 15962 1 528 . 1 1 117 117 SER C C 13 172.93 0.2 . 1 . . . . 117 SER CO . 15962 1 529 . 1 1 117 117 SER CA C 13 57.53 0.2 . 1 . . . . 117 SER CA . 15962 1 530 . 1 1 117 117 SER CB C 13 65.57 0.2 . 1 . . . . 117 SER CB . 15962 1 531 . 1 1 117 117 SER N N 15 117.84 0.1 . 1 . . . . 117 SER N . 15962 1 532 . 1 1 118 118 ASN H H 1 8.28 0.02 . 1 . . . . 118 ASN HN . 15962 1 533 . 1 1 118 118 ASN C C 13 175.77 0.2 . 1 . . . . 118 ASN CO . 15962 1 534 . 1 1 118 118 ASN CA C 13 53.68 0.2 . 1 . . . . 118 ASN CA . 15962 1 535 . 1 1 118 118 ASN CB C 13 37.15 0.2 . 1 . . . . 118 ASN CB . 15962 1 536 . 1 1 118 118 ASN N N 15 118.06 0.1 . 1 . . . . 118 ASN N . 15962 1 537 . 1 1 119 119 LEU H H 1 8.98 0.02 . 1 . . . . 119 LEU HN . 15962 1 538 . 1 1 119 119 LEU C C 13 178.86 0.2 . 1 . . . . 119 LEU CO . 15962 1 539 . 1 1 119 119 LEU CA C 13 57.10 0.2 . 1 . . . . 119 LEU CA . 15962 1 540 . 1 1 119 119 LEU CB C 13 41.94 0.2 . 1 . . . . 119 LEU CB . 15962 1 541 . 1 1 119 119 LEU N N 15 115.37 0.1 . 1 . . . . 119 LEU N . 15962 1 542 . 1 1 120 120 GLY H H 1 8.74 0.02 . 1 . . . . 120 GLY HN . 15962 1 543 . 1 1 120 120 GLY C C 13 174.99 0.2 . 1 . . . . 120 GLY CO . 15962 1 544 . 1 1 120 120 GLY CA C 13 47.13 0.2 . 1 . . . . 120 GLY CA . 15962 1 545 . 1 1 120 120 GLY N N 15 102.57 0.1 . 1 . . . . 120 GLY N . 15962 1 546 . 1 1 121 121 LEU H H 1 7.39 0.02 . 1 . . . . 121 LEU HN . 15962 1 547 . 1 1 121 121 LEU C C 13 176.37 0.2 . 1 . . . . 121 LEU CO . 15962 1 548 . 1 1 121 121 LEU CA C 13 54.52 0.2 . 1 . . . . 121 LEU CA . 15962 1 549 . 1 1 121 121 LEU CB C 13 42.74 0.2 . 1 . . . . 121 LEU CB . 15962 1 550 . 1 1 121 121 LEU N N 15 118.53 0.1 . 1 . . . . 121 LEU N . 15962 1 551 . 1 1 122 122 ASP H H 1 8.54 0.02 . 1 . . . . 122 ASP HN . 15962 1 552 . 1 1 122 122 ASP C C 13 175.91 0.2 . 1 . . . . 122 ASP CO . 15962 1 553 . 1 1 122 122 ASP CA C 13 53.75 0.2 . 1 . . . . 122 ASP CA . 15962 1 554 . 1 1 122 122 ASP CB C 13 43.53 0.2 . 1 . . . . 122 ASP CB . 15962 1 555 . 1 1 122 122 ASP N N 15 124.90 0.1 . 1 . . . . 122 ASP N . 15962 1 556 . 1 1 123 123 SER H H 1 9.34 0.02 . 1 . . . . 123 SER HN . 15962 1 557 . 1 1 123 123 SER C C 13 172.40 0.2 . 1 . . . . 123 SER CO . 15962 1 558 . 1 1 123 123 SER CA C 13 55.91 0.2 . 1 . . . . 123 SER CA . 15962 1 559 . 1 1 123 123 SER CB C 13 66.70 0.2 . 1 . . . . 123 SER CB . 15962 1 560 . 1 1 123 123 SER N N 15 122.75 0.1 . 1 . . . . 123 SER N . 15962 1 561 . 1 1 124 124 PRO C C 13 177.60 0.2 . 1 . . . . 124 PRO CO . 15962 1 562 . 1 1 124 124 PRO CA C 13 61.65 0.2 . 1 . . . . 124 PRO CA . 15962 1 563 . 1 1 124 124 PRO CB C 13 32.65 0.2 . 1 . . . . 124 PRO CB . 15962 1 564 . 1 1 125 125 ILE H H 1 7.66 0.02 . 1 . . . . 125 ILE HN . 15962 1 565 . 1 1 125 125 ILE C C 13 176.51 0.2 . 1 . . . . 125 ILE CO . 15962 1 566 . 1 1 125 125 ILE CA C 13 64.59 0.2 . 1 . . . . 125 ILE CA . 15962 1 567 . 1 1 125 125 ILE CB C 13 36.21 0.2 . 1 . . . . 125 ILE CB . 15962 1 568 . 1 1 125 125 ILE N N 15 125.06 0.1 . 1 . . . . 125 ILE N . 15962 1 569 . 1 1 126 126 ALA H H 1 7.11 0.02 . 1 . . . . 126 ALA HN . 15962 1 570 . 1 1 126 126 ALA C C 13 179.09 0.2 . 1 . . . . 126 ALA CO . 15962 1 571 . 1 1 126 126 ALA CA C 13 53.80 0.2 . 1 . . . . 126 ALA CA . 15962 1 572 . 1 1 126 126 ALA CB C 13 19.01 0.2 . 1 . . . . 126 ALA CB . 15962 1 573 . 1 1 126 126 ALA N N 15 118.95 0.1 . 1 . . . . 126 ALA N . 15962 1 574 . 1 1 127 127 GLN H H 1 6.83 0.02 . 1 . . . . 127 GLN HN . 15962 1 575 . 1 1 127 127 GLN C C 13 177.54 0.2 . 1 . . . . 127 GLN CO . 15962 1 576 . 1 1 127 127 GLN CA C 13 56.52 0.2 . 1 . . . . 127 GLN CA . 15962 1 577 . 1 1 127 127 GLN CB C 13 29.37 0.2 . 1 . . . . 127 GLN CB . 15962 1 578 . 1 1 127 127 GLN N N 15 113.45 0.1 . 1 . . . . 127 GLN N . 15962 1 579 . 1 1 128 128 GLY H H 1 8.04 0.02 . 1 . . . . 128 GLY HN . 15962 1 580 . 1 1 128 128 GLY C C 13 175.14 0.2 . 1 . . . . 128 GLY CO . 15962 1 581 . 1 1 128 128 GLY CA C 13 46.13 0.2 . 1 . . . . 128 GLY CA . 15962 1 582 . 1 1 128 128 GLY N N 15 107.46 0.1 . 1 . . . . 128 GLY N . 15962 1 583 . 1 1 129 129 ARG H H 1 8.66 0.02 . 1 . . . . 129 ARG HN . 15962 1 584 . 1 1 129 129 ARG C C 13 174.88 0.2 . 1 . . . . 129 ARG CO . 15962 1 585 . 1 1 129 129 ARG CA C 13 56.90 0.2 . 1 . . . . 129 ARG CA . 15962 1 586 . 1 1 129 129 ARG CB C 13 29.38 0.2 . 1 . . . . 129 ARG CB . 15962 1 587 . 1 1 129 129 ARG N N 15 123.01 0.1 . 1 . . . . 129 ARG N . 15962 1 588 . 1 1 130 130 ASP H H 1 7.57 0.02 . 1 . . . . 130 ASP HN . 15962 1 589 . 1 1 130 130 ASP C C 13 177.03 0.2 . 1 . . . . 130 ASP CO . 15962 1 590 . 1 1 130 130 ASP CA C 13 54.40 0.2 . 1 . . . . 130 ASP CA . 15962 1 591 . 1 1 130 130 ASP CB C 13 41.80 0.2 . 1 . . . . 130 ASP CB . 15962 1 592 . 1 1 130 130 ASP N N 15 114.79 0.1 . 1 . . . . 130 ASP N . 15962 1 593 . 1 1 131 131 GLY H H 1 7.76 0.02 . 1 . . . . 131 GLY HN . 15962 1 594 . 1 1 131 131 GLY C C 13 173.16 0.2 . 1 . . . . 131 GLY CO . 15962 1 595 . 1 1 131 131 GLY CA C 13 45.54 0.2 . 1 . . . . 131 GLY CA . 15962 1 596 . 1 1 131 131 GLY N N 15 107.87 0.1 . 1 . . . . 131 GLY N . 15962 1 597 . 1 1 132 132 THR H H 1 8.62 0.02 . 1 . . . . 132 THR HN . 15962 1 598 . 1 1 132 132 THR C C 13 175.22 0.2 . 1 . . . . 132 THR CO . 15962 1 599 . 1 1 132 132 THR CA C 13 67.10 0.2 . 1 . . . . 132 THR CA . 15962 1 600 . 1 1 132 132 THR CB C 13 69.40 0.2 . 1 . . . . 132 THR CB . 15962 1 601 . 1 1 132 132 THR N N 15 120.00 0.1 . 1 . . . . 132 THR N . 15962 1 602 . 1 1 133 133 VAL H H 1 8.75 0.02 . 1 . . . . 133 VAL HN . 15962 1 603 . 1 1 133 133 VAL C C 13 176.57 0.2 . 1 . . . . 133 VAL CO . 15962 1 604 . 1 1 133 133 VAL CA C 13 69.13 0.2 . 1 . . . . 133 VAL CA . 15962 1 605 . 1 1 133 133 VAL CB C 13 31.38 0.2 . 1 . . . . 133 VAL CB . 15962 1 606 . 1 1 133 133 VAL N N 15 122.36 0.1 . 1 . . . . 133 VAL N . 15962 1 607 . 1 1 134 134 HIS H H 1 8.49 0.02 . 1 . . . . 134 HIS HN . 15962 1 608 . 1 1 134 134 HIS C C 13 178.37 0.2 . 1 . . . . 134 HIS CO . 15962 1 609 . 1 1 134 134 HIS CA C 13 62.41 0.2 . 1 . . . . 134 HIS CA . 15962 1 610 . 1 1 134 134 HIS CB C 13 32.17 0.2 . 1 . . . . 134 HIS CB . 15962 1 611 . 1 1 134 134 HIS N N 15 119.96 0.1 . 1 . . . . 134 HIS N . 15962 1 612 . 1 1 135 135 LYS H H 1 8.58 0.02 . 1 . . . . 135 LYS HN . 15962 1 613 . 1 1 135 135 LYS C C 13 181.55 0.2 . 1 . . . . 135 LYS CO . 15962 1 614 . 1 1 135 135 LYS CA C 13 60.94 0.2 . 1 . . . . 135 LYS CA . 15962 1 615 . 1 1 135 135 LYS CB C 13 32.95 0.2 . 1 . . . . 135 LYS CB . 15962 1 616 . 1 1 135 135 LYS N N 15 116.21 0.1 . 1 . . . . 135 LYS N . 15962 1 617 . 1 1 136 136 VAL H H 1 9.02 0.02 . 1 . . . . 136 VAL HN . 15962 1 618 . 1 1 136 136 VAL C C 13 178.26 0.2 . 1 . . . . 136 VAL CO . 15962 1 619 . 1 1 136 136 VAL CA C 13 66.52 0.2 . 1 . . . . 136 VAL CA . 15962 1 620 . 1 1 136 136 VAL CB C 13 31.61 0.2 . 1 . . . . 136 VAL CB . 15962 1 621 . 1 1 136 136 VAL N N 15 118.55 0.1 . 1 . . . . 136 VAL N . 15962 1 622 . 1 1 137 137 VAL H H 1 8.17 0.02 . 1 . . . . 137 VAL HN . 15962 1 623 . 1 1 137 137 VAL C C 13 176.94 0.2 . 1 . . . . 137 VAL CO . 15962 1 624 . 1 1 137 137 VAL CA C 13 67.52 0.2 . 1 . . . . 137 VAL CA . 15962 1 625 . 1 1 137 137 VAL CB C 13 31.97 0.2 . 1 . . . . 137 VAL CB . 15962 1 626 . 1 1 137 137 VAL N N 15 119.09 0.1 . 1 . . . . 137 VAL N . 15962 1 627 . 1 1 138 138 TYR H H 1 10.07 0.02 . 1 . . . . 138 TYR HN . 15962 1 628 . 1 1 138 138 TYR C C 13 179.78 0.2 . 1 . . . . 138 TYR CO . 15962 1 629 . 1 1 138 138 TYR CA C 13 62.33 0.2 . 1 . . . . 138 TYR CA . 15962 1 630 . 1 1 138 138 TYR CB C 13 39.97 0.2 . 1 . . . . 138 TYR CB . 15962 1 631 . 1 1 138 138 TYR N N 15 122.74 0.1 . 1 . . . . 138 TYR N . 15962 1 632 . 1 1 139 139 GLY H H 1 8.05 0.02 . 1 . . . . 139 GLY HN . 15962 1 633 . 1 1 139 139 GLY C C 13 176.38 0.2 . 1 . . . . 139 GLY CO . 15962 1 634 . 1 1 139 139 GLY CA C 13 48.12 0.2 . 1 . . . . 139 GLY CA . 15962 1 635 . 1 1 139 139 GLY N N 15 105.77 0.1 . 1 . . . . 139 GLY N . 15962 1 636 . 1 1 140 140 LEU H H 1 7.18 0.02 . 1 . . . . 140 LEU HN . 15962 1 637 . 1 1 140 140 LEU C C 13 179.24 0.2 . 1 . . . . 140 LEU CO . 15962 1 638 . 1 1 140 140 LEU CA C 13 58.25 0.2 . 1 . . . . 140 LEU CA . 15962 1 639 . 1 1 140 140 LEU CB C 13 41.30 0.2 . 1 . . . . 140 LEU CB . 15962 1 640 . 1 1 140 140 LEU N N 15 122.69 0.1 . 1 . . . . 140 LEU N . 15962 1 641 . 1 1 141 141 MET H H 1 7.85 0.02 . 1 . . . . 141 MET HN . 15962 1 642 . 1 1 141 141 MET C C 13 175.03 0.2 . 1 . . . . 141 MET CO . 15962 1 643 . 1 1 141 141 MET CA C 13 59.71 0.2 . 1 . . . . 141 MET CA . 15962 1 644 . 1 1 141 141 MET CB C 13 33.43 0.2 . 1 . . . . 141 MET CB . 15962 1 645 . 1 1 141 141 MET N N 15 114.72 0.1 . 1 . . . . 141 MET N . 15962 1 646 . 1 1 142 142 SER H H 1 7.15 0.02 . 1 . . . . 142 SER HN . 15962 1 647 . 1 1 142 142 SER C C 13 174.32 0.2 . 1 . . . . 142 SER CO . 15962 1 648 . 1 1 142 142 SER CA C 13 56.21 0.2 . 1 . . . . 142 SER CA . 15962 1 649 . 1 1 142 142 SER CB C 13 63.63 0.2 . 1 . . . . 142 SER CB . 15962 1 650 . 1 1 142 142 SER N N 15 109.45 0.1 . 1 . . . . 142 SER N . 15962 1 651 . 1 1 143 143 GLY H H 1 7.71 0.02 . 1 . . . . 143 GLY HN . 15962 1 652 . 1 1 143 143 GLY C C 13 173.77 0.2 . 1 . . . . 143 GLY CO . 15962 1 653 . 1 1 143 143 GLY CA C 13 46.88 0.2 . 1 . . . . 143 GLY CA . 15962 1 654 . 1 1 143 143 GLY N N 15 110.99 0.1 . 1 . . . . 143 GLY N . 15962 1 655 . 1 1 144 144 ASP H H 1 8.51 0.02 . 1 . . . . 144 ASP HN . 15962 1 656 . 1 1 144 144 ASP C C 13 175.52 0.2 . 1 . . . . 144 ASP CO . 15962 1 657 . 1 1 144 144 ASP CA C 13 52.46 0.2 . 1 . . . . 144 ASP CA . 15962 1 658 . 1 1 144 144 ASP CB C 13 42.19 0.2 . 1 . . . . 144 ASP CB . 15962 1 659 . 1 1 144 144 ASP N N 15 119.08 0.1 . 1 . . . . 144 ASP N . 15962 1 660 . 1 1 145 145 SER H H 1 9.01 0.02 . 1 . . . . 145 SER HN . 15962 1 661 . 1 1 145 145 SER C C 13 175.19 0.2 . 1 . . . . 145 SER CO . 15962 1 662 . 1 1 145 145 SER CA C 13 59.23 0.2 . 1 . . . . 145 SER CA . 15962 1 663 . 1 1 145 145 SER CB C 13 64.28 0.2 . 1 . . . . 145 SER CB . 15962 1 664 . 1 1 145 145 SER N N 15 119.69 0.1 . 1 . . . . 145 SER N . 15962 1 665 . 1 1 146 146 SER H H 1 8.77 0.02 . 1 . . . . 146 SER HN . 15962 1 666 . 1 1 146 146 SER C C 13 177.21 0.2 . 1 . . . . 146 SER CO . 15962 1 667 . 1 1 146 146 SER CA C 13 62.28 0.2 . 1 . . . . 146 SER CA . 15962 1 668 . 1 1 146 146 SER CB C 13 63.42 0.2 . 1 . . . . 146 SER CB . 15962 1 669 . 1 1 146 146 SER N N 15 121.27 0.1 . 1 . . . . 146 SER N . 15962 1 670 . 1 1 147 147 ALA H H 1 9.02 0.02 . 1 . . . . 147 ALA HN . 15962 1 671 . 1 1 147 147 ALA C C 13 181.05 0.2 . 1 . . . . 147 ALA CO . 15962 1 672 . 1 1 147 147 ALA CA C 13 55.50 0.2 . 1 . . . . 147 ALA CA . 15962 1 673 . 1 1 147 147 ALA CB C 13 17.44 0.2 . 1 . . . . 147 ALA CB . 15962 1 674 . 1 1 147 147 ALA N N 15 127.04 0.1 . 1 . . . . 147 ALA N . 15962 1 675 . 1 1 148 148 LEU H H 1 8.24 0.02 . 1 . . . . 148 LEU HN . 15962 1 676 . 1 1 148 148 LEU C C 13 177.92 0.2 . 1 . . . . 148 LEU CO . 15962 1 677 . 1 1 148 148 LEU CA C 13 58.27 0.2 . 1 . . . . 148 LEU CA . 15962 1 678 . 1 1 148 148 LEU CB C 13 40.98 0.2 . 1 . . . . 148 LEU CB . 15962 1 679 . 1 1 148 148 LEU N N 15 120.31 0.1 . 1 . . . . 148 LEU N . 15962 1 680 . 1 1 149 149 GLN H H 1 8.99 0.02 . 1 . . . . 149 GLN HN . 15962 1 681 . 1 1 149 149 GLN C C 13 177.83 0.2 . 1 . . . . 149 GLN CO . 15962 1 682 . 1 1 149 149 GLN CA C 13 60.88 0.2 . 1 . . . . 149 GLN CA . 15962 1 683 . 1 1 149 149 GLN CB C 13 29.07 0.2 . 1 . . . . 149 GLN CB . 15962 1 684 . 1 1 149 149 GLN N N 15 117.52 0.1 . 1 . . . . 149 GLN N . 15962 1 685 . 1 1 150 150 GLY H H 1 8.16 0.02 . 1 . . . . 150 GLY HN . 15962 1 686 . 1 1 150 150 GLY C C 13 177.11 0.2 . 1 . . . . 150 GLY CO . 15962 1 687 . 1 1 150 150 GLY CA C 13 47.16 0.2 . 1 . . . . 150 GLY CA . 15962 1 688 . 1 1 150 150 GLY N N 15 104.11 0.1 . 1 . . . . 150 GLY N . 15962 1 689 . 1 1 151 151 GLN H H 1 7.59 0.02 . 1 . . . . 151 GLN HN . 15962 1 690 . 1 1 151 151 GLN C C 13 178.15 0.2 . 1 . . . . 151 GLN CO . 15962 1 691 . 1 1 151 151 GLN CA C 13 57.34 0.2 . 1 . . . . 151 GLN CA . 15962 1 692 . 1 1 151 151 GLN CB C 13 27.56 0.2 . 1 . . . . 151 GLN CB . 15962 1 693 . 1 1 151 151 GLN N N 15 119.37 0.1 . 1 . . . . 151 GLN N . 15962 1 694 . 1 1 152 152 ILE H H 1 8.42 0.02 . 1 . . . . 152 ILE HN . 15962 1 695 . 1 1 152 152 ILE C C 13 177.29 0.2 . 1 . . . . 152 ILE CO . 15962 1 696 . 1 1 152 152 ILE CA C 13 64.47 0.2 . 1 . . . . 152 ILE CA . 15962 1 697 . 1 1 152 152 ILE CB C 13 36.73 0.2 . 1 . . . . 152 ILE CB . 15962 1 698 . 1 1 152 152 ILE N N 15 118.77 0.1 . 1 . . . . 152 ILE N . 15962 1 699 . 1 1 153 153 ASP H H 1 8.47 0.02 . 1 . . . . 153 ASP HN . 15962 1 700 . 1 1 153 153 ASP C C 13 177.24 0.2 . 1 . . . . 153 ASP CO . 15962 1 701 . 1 1 153 153 ASP CA C 13 59.82 0.2 . 1 . . . . 153 ASP CA . 15962 1 702 . 1 1 153 153 ASP CB C 13 42.86 0.2 . 1 . . . . 153 ASP CB . 15962 1 703 . 1 1 153 153 ASP N N 15 118.75 0.1 . 1 . . . . 153 ASP N . 15962 1 704 . 1 1 154 154 ALA H H 1 7.22 0.02 . 1 . . . . 154 ALA HN . 15962 1 705 . 1 1 154 154 ALA C C 13 172.58 0.2 . 1 . . . . 154 ALA CO . 15962 1 706 . 1 1 154 154 ALA CA C 13 55.11 0.2 . 1 . . . . 154 ALA CA . 15962 1 707 . 1 1 154 154 ALA CB C 13 18.21 0.2 . 1 . . . . 154 ALA CB . 15962 1 708 . 1 1 154 154 ALA N N 15 117.28 0.1 . 1 . . . . 154 ALA N . 15962 1 709 . 1 1 155 155 LEU H H 1 7.95 0.02 . 1 . . . . 155 LEU HN . 15962 1 710 . 1 1 155 155 LEU C C 13 180.27 0.2 . 1 . . . . 155 LEU CO . 15962 1 711 . 1 1 155 155 LEU CA C 13 57.77 0.2 . 1 . . . . 155 LEU CA . 15962 1 712 . 1 1 155 155 LEU CB C 13 42.96 0.2 . 1 . . . . 155 LEU CB . 15962 1 713 . 1 1 155 155 LEU N N 15 119.51 0.1 . 1 . . . . 155 LEU N . 15962 1 714 . 1 1 156 156 LEU H H 1 8.57 0.02 . 1 . . . . 156 LEU HN . 15962 1 715 . 1 1 156 156 LEU C C 13 178.55 0.2 . 1 . . . . 156 LEU CO . 15962 1 716 . 1 1 156 156 LEU CA C 13 58.06 0.2 . 1 . . . . 156 LEU CA . 15962 1 717 . 1 1 156 156 LEU CB C 13 41.38 0.2 . 1 . . . . 156 LEU CB . 15962 1 718 . 1 1 156 156 LEU N N 15 120.64 0.1 . 1 . . . . 156 LEU N . 15962 1 719 . 1 1 157 157 LYS H H 1 7.98 0.02 . 1 . . . . 157 LYS HN . 15962 1 720 . 1 1 157 157 LYS C C 13 178.43 0.2 . 1 . . . . 157 LYS CO . 15962 1 721 . 1 1 157 157 LYS CA C 13 58.51 0.2 . 1 . . . . 157 LYS CA . 15962 1 722 . 1 1 157 157 LYS CB C 13 32.78 0.2 . 1 . . . . 157 LYS CB . 15962 1 723 . 1 1 157 157 LYS N N 15 118.59 0.1 . 1 . . . . 157 LYS N . 15962 1 724 . 1 1 158 158 ALA H H 1 7.28 0.02 . 1 . . . . 158 ALA HN . 15962 1 725 . 1 1 158 158 ALA C C 13 179.51 0.2 . 1 . . . . 158 ALA CO . 15962 1 726 . 1 1 158 158 ALA CA C 13 53.56 0.2 . 1 . . . . 158 ALA CA . 15962 1 727 . 1 1 158 158 ALA CB C 13 18.24 0.2 . 1 . . . . 158 ALA CB . 15962 1 728 . 1 1 158 158 ALA N N 15 118.40 0.1 . 1 . . . . 158 ALA N . 15962 1 729 . 1 1 159 159 VAL H H 1 7.50 0.02 . 1 . . . . 159 VAL HN . 15962 1 730 . 1 1 159 159 VAL C C 13 176.69 0.2 . 1 . . . . 159 VAL CO . 15962 1 731 . 1 1 159 159 VAL CA C 13 65.44 0.2 . 1 . . . . 159 VAL CA . 15962 1 732 . 1 1 159 159 VAL CB C 13 31.75 0.2 . 1 . . . . 159 VAL CB . 15962 1 733 . 1 1 159 159 VAL N N 15 120.02 0.1 . 1 . . . . 159 VAL N . 15962 1 734 . 1 1 160 160 ASP H H 1 7.80 0.02 . 1 . . . . 160 ASP HN . 15962 1 735 . 1 1 160 160 ASP C C 13 173.90 0.2 . 1 . . . . 160 ASP CO . 15962 1 736 . 1 1 160 160 ASP CA C 13 52.20 0.2 . 1 . . . . 160 ASP CA . 15962 1 737 . 1 1 160 160 ASP CB C 13 43.95 0.2 . 1 . . . . 160 ASP CB . 15962 1 738 . 1 1 160 160 ASP N N 15 118.82 0.1 . 1 . . . . 160 ASP N . 15962 1 739 . 1 1 161 161 PRO C C 13 176.85 0.2 . 1 . . . . 161 PRO CO . 15962 1 740 . 1 1 161 161 PRO CA C 13 64.48 0.2 . 1 . . . . 161 PRO CA . 15962 1 741 . 1 1 161 161 PRO CB C 13 32.12 0.2 . 1 . . . . 161 PRO CB . 15962 1 742 . 1 1 162 162 SER H H 1 8.92 0.02 . 1 . . . . 162 SER HN . 15962 1 743 . 1 1 162 162 SER C C 13 174.57 0.2 . 1 . . . . 162 SER CO . 15962 1 744 . 1 1 162 162 SER CA C 13 59.78 0.2 . 1 . . . . 162 SER CA . 15962 1 745 . 1 1 162 162 SER CB C 13 63.99 0.2 . 1 . . . . 162 SER CB . 15962 1 746 . 1 1 162 162 SER N N 15 115.00 0.1 . 1 . . . . 162 SER N . 15962 1 747 . 1 1 163 163 LEU H H 1 8.15 0.02 . 1 . . . . 163 LEU HN . 15962 1 748 . 1 1 163 163 LEU C C 13 174.87 0.2 . 1 . . . . 163 LEU CO . 15962 1 749 . 1 1 163 163 LEU CA C 13 53.83 0.2 . 1 . . . . 163 LEU CA . 15962 1 750 . 1 1 163 163 LEU CB C 13 43.51 0.2 . 1 . . . . 163 LEU CB . 15962 1 751 . 1 1 163 163 LEU N N 15 124.26 0.1 . 1 . . . . 163 LEU N . 15962 1 752 . 1 1 164 164 SER H H 1 8.24 0.02 . 1 . . . . 164 SER HN . 15962 1 753 . 1 1 164 164 SER C C 13 175.13 0.2 . 1 . . . . 164 SER CO . 15962 1 754 . 1 1 164 164 SER CA C 13 58.08 0.2 . 1 . . . . 164 SER CA . 15962 1 755 . 1 1 164 164 SER CB C 13 67.58 0.2 . 1 . . . . 164 SER CB . 15962 1 756 . 1 1 164 164 SER N N 15 109.83 0.1 . 1 . . . . 164 SER N . 15962 1 757 . 1 1 165 165 ILE H H 1 9.09 0.02 . 1 . . . . 165 ILE HN . 15962 1 758 . 1 1 165 165 ILE C C 13 174.17 0.2 . 1 . . . . 165 ILE CO . 15962 1 759 . 1 1 165 165 ILE CA C 13 62.07 0.2 . 1 . . . . 165 ILE CA . 15962 1 760 . 1 1 165 165 ILE CB C 13 39.08 0.2 . 1 . . . . 165 ILE CB . 15962 1 761 . 1 1 165 165 ILE N N 15 114.83 0.1 . 1 . . . . 165 ILE N . 15962 1 762 . 1 1 166 166 ASN H H 1 8.41 0.02 . 1 . . . . 166 ASN HN . 15962 1 763 . 1 1 166 166 ASN C C 13 174.81 0.2 . 1 . . . . 166 ASN CO . 15962 1 764 . 1 1 166 166 ASN CA C 13 53.48 0.2 . 1 . . . . 166 ASN CA . 15962 1 765 . 1 1 166 166 ASN CB C 13 39.11 0.2 . 1 . . . . 166 ASN CB . 15962 1 766 . 1 1 166 166 ASN N N 15 116.65 0.1 . 1 . . . . 166 ASN N . 15962 1 767 . 1 1 167 167 SER H H 1 7.92 0.02 . 1 . . . . 167 SER HN . 15962 1 768 . 1 1 167 167 SER C C 13 173.25 0.2 . 1 . . . . 167 SER CO . 15962 1 769 . 1 1 167 167 SER CA C 13 60.06 0.2 . 1 . . . . 167 SER CA . 15962 1 770 . 1 1 167 167 SER CB C 13 64.35 0.2 . 1 . . . . 167 SER CB . 15962 1 771 . 1 1 167 167 SER N N 15 119.42 0.1 . 1 . . . . 167 SER N . 15962 1 772 . 1 1 168 168 THR H H 1 8.40 0.02 . 1 . . . . 168 THR HN . 15962 1 773 . 1 1 168 168 THR C C 13 176.96 0.2 . 1 . . . . 168 THR CO . 15962 1 774 . 1 1 168 168 THR CA C 13 59.86 0.2 . 1 . . . . 168 THR CA . 15962 1 775 . 1 1 168 168 THR CB C 13 71.41 0.2 . 1 . . . . 168 THR CB . 15962 1 776 . 1 1 168 168 THR N N 15 111.25 0.1 . 1 . . . . 168 THR N . 15962 1 777 . 1 1 169 169 PHE H H 1 8.01 0.02 . 1 . . . . 169 PHE HN . 15962 1 778 . 1 1 169 169 PHE C C 13 177.77 0.2 . 1 . . . . 169 PHE CO . 15962 1 779 . 1 1 169 169 PHE CA C 13 64.11 0.2 . 1 . . . . 169 PHE CA . 15962 1 780 . 1 1 169 169 PHE CB C 13 35.89 0.2 . 1 . . . . 169 PHE CB . 15962 1 781 . 1 1 169 169 PHE N N 15 118.87 0.1 . 1 . . . . 169 PHE N . 15962 1 782 . 1 1 170 170 ASP H H 1 8.50 0.02 . 1 . . . . 170 ASP HN . 15962 1 783 . 1 1 170 170 ASP C C 13 180.21 0.2 . 1 . . . . 170 ASP CO . 15962 1 784 . 1 1 170 170 ASP CA C 13 57.85 0.2 . 1 . . . . 170 ASP CA . 15962 1 785 . 1 1 170 170 ASP CB C 13 41.06 0.2 . 1 . . . . 170 ASP CB . 15962 1 786 . 1 1 170 170 ASP N N 15 116.69 0.1 . 1 . . . . 170 ASP N . 15962 1 787 . 1 1 171 171 GLN H H 1 8.09 0.02 . 1 . . . . 171 GLN HN . 15962 1 788 . 1 1 171 171 GLN C C 13 180.33 0.2 . 1 . . . . 171 GLN CO . 15962 1 789 . 1 1 171 171 GLN CA C 13 59.02 0.2 . 1 . . . . 171 GLN CA . 15962 1 790 . 1 1 171 171 GLN CB C 13 28.03 0.2 . 1 . . . . 171 GLN CB . 15962 1 791 . 1 1 171 171 GLN N N 15 121.60 0.1 . 1 . . . . 171 GLN N . 15962 1 792 . 1 1 172 172 LEU H H 1 8.32 0.02 . 1 . . . . 172 LEU HN . 15962 1 793 . 1 1 172 172 LEU C C 13 179.49 0.2 . 1 . . . . 172 LEU CO . 15962 1 794 . 1 1 172 172 LEU CA C 13 57.31 0.2 . 1 . . . . 172 LEU CA . 15962 1 795 . 1 1 172 172 LEU CB C 13 41.45 0.2 . 1 . . . . 172 LEU CB . 15962 1 796 . 1 1 172 172 LEU N N 15 120.55 0.1 . 1 . . . . 172 LEU N . 15962 1 797 . 1 1 173 173 ALA H H 1 8.92 0.02 . 1 . . . . 173 ALA HN . 15962 1 798 . 1 1 173 173 ALA C C 13 182.28 0.2 . 1 . . . . 173 ALA CO . 15962 1 799 . 1 1 173 173 ALA CA C 13 54.71 0.2 . 1 . . . . 173 ALA CA . 15962 1 800 . 1 1 173 173 ALA CB C 13 18.60 0.2 . 1 . . . . 173 ALA CB . 15962 1 801 . 1 1 173 173 ALA N N 15 126.64 0.1 . 1 . . . . 173 ALA N . 15962 1 802 . 1 1 174 174 ALA H H 1 8.08 0.02 . 1 . . . . 174 ALA HN . 15962 1 803 . 1 1 174 174 ALA C C 13 179.04 0.2 . 1 . . . . 174 ALA CO . 15962 1 804 . 1 1 174 174 ALA CA C 13 54.72 0.2 . 1 . . . . 174 ALA CA . 15962 1 805 . 1 1 174 174 ALA CB C 13 17.70 0.2 . 1 . . . . 174 ALA CB . 15962 1 806 . 1 1 174 174 ALA N N 15 123.99 0.1 . 1 . . . . 174 ALA N . 15962 1 807 . 1 1 175 175 ALA H H 1 7.35 0.02 . 1 . . . . 175 ALA HN . 15962 1 808 . 1 1 175 175 ALA C C 13 177.68 0.2 . 1 . . . . 175 ALA CO . 15962 1 809 . 1 1 175 175 ALA CA C 13 52.07 0.2 . 1 . . . . 175 ALA CA . 15962 1 810 . 1 1 175 175 ALA CB C 13 20.42 0.2 . 1 . . . . 175 ALA CB . 15962 1 811 . 1 1 175 175 ALA N N 15 117.18 0.1 . 1 . . . . 175 ALA N . 15962 1 812 . 1 1 176 176 GLY H H 1 7.86 0.02 . 1 . . . . 176 GLY HN . 15962 1 813 . 1 1 176 176 GLY C C 13 174.54 0.2 . 1 . . . . 176 GLY CO . 15962 1 814 . 1 1 176 176 GLY CA C 13 45.58 0.2 . 1 . . . . 176 GLY CA . 15962 1 815 . 1 1 176 176 GLY N N 15 105.39 0.1 . 1 . . . . 176 GLY N . 15962 1 816 . 1 1 177 177 VAL H H 1 7.60 0.02 . 1 . . . . 177 VAL HN . 15962 1 817 . 1 1 177 177 VAL C C 13 173.63 0.2 . 1 . . . . 177 VAL CO . 15962 1 818 . 1 1 177 177 VAL CA C 13 62.04 0.2 . 1 . . . . 177 VAL CA . 15962 1 819 . 1 1 177 177 VAL CB C 13 33.11 0.2 . 1 . . . . 177 VAL CB . 15962 1 820 . 1 1 177 177 VAL N N 15 113.85 0.1 . 1 . . . . 177 VAL N . 15962 1 821 . 1 1 178 178 ALA H H 1 6.91 0.02 . 1 . . . . 178 ALA HN . 15962 1 822 . 1 1 178 178 ALA C C 13 175.35 0.2 . 1 . . . . 178 ALA CO . 15962 1 823 . 1 1 178 178 ALA CA C 13 48.67 0.2 . 1 . . . . 178 ALA CA . 15962 1 824 . 1 1 178 178 ALA CB C 13 24.40 0.2 . 1 . . . . 178 ALA CB . 15962 1 825 . 1 1 178 178 ALA N N 15 119.61 0.1 . 1 . . . . 178 ALA N . 15962 1 826 . 1 1 179 179 HIS H H 1 8.67 0.02 . 1 . . . . 179 HIS HN . 15962 1 827 . 1 1 179 179 HIS C C 13 172.52 0.2 . 1 . . . . 179 HIS CO . 15962 1 828 . 1 1 179 179 HIS CA C 13 55.04 0.2 . 1 . . . . 179 HIS CA . 15962 1 829 . 1 1 179 179 HIS CB C 13 31.73 0.2 . 1 . . . . 179 HIS CB . 15962 1 830 . 1 1 179 179 HIS N N 15 116.47 0.1 . 1 . . . . 179 HIS N . 15962 1 831 . 1 1 180 180 ALA H H 1 8.47 0.02 . 1 . . . . 180 ALA HN . 15962 1 832 . 1 1 180 180 ALA C C 13 178.68 0.2 . 1 . . . . 180 ALA CO . 15962 1 833 . 1 1 180 180 ALA CA C 13 50.59 0.2 . 1 . . . . 180 ALA CA . 15962 1 834 . 1 1 180 180 ALA CB C 13 19.48 0.2 . 1 . . . . 180 ALA CB . 15962 1 835 . 1 1 180 180 ALA N N 15 127.90 0.1 . 1 . . . . 180 ALA N . 15962 1 836 . 1 1 181 181 THR H H 1 8.56 0.02 . 1 . . . . 181 THR HN . 15962 1 837 . 1 1 181 181 THR C C 13 172.40 0.2 . 1 . . . . 181 THR CO . 15962 1 838 . 1 1 181 181 THR CA C 13 58.96 0.2 . 1 . . . . 181 THR CA . 15962 1 839 . 1 1 181 181 THR CB C 13 69.08 0.2 . 1 . . . . 181 THR CB . 15962 1 840 . 1 1 181 181 THR N N 15 117.73 0.1 . 1 . . . . 181 THR N . 15962 1 841 . 1 1 182 182 PRO C C 13 176.76 0.2 . 1 . . . . 182 PRO CO . 15962 1 842 . 1 1 182 182 PRO CA C 13 63.06 0.2 . 1 . . . . 182 PRO CA . 15962 1 843 . 1 1 182 182 PRO CB C 13 32.29 0.2 . 1 . . . . 182 PRO CB . 15962 1 844 . 1 1 183 183 ALA H H 1 8.26 0.02 . 1 . . . . 183 ALA HN . 15962 1 845 . 1 1 183 183 ALA C C 13 176.44 0.2 . 1 . . . . 183 ALA CO . 15962 1 846 . 1 1 183 183 ALA CA C 13 52.40 0.2 . 1 . . . . 183 ALA CA . 15962 1 847 . 1 1 183 183 ALA CB C 13 19.52 0.2 . 1 . . . . 183 ALA CB . 15962 1 848 . 1 1 183 183 ALA N N 15 126.10 0.1 . 1 . . . . 183 ALA N . 15962 1 849 . 1 1 184 184 ALA H H 1 7.91 0.02 . 1 . . . . 184 ALA HN . 15962 1 850 . 1 1 184 184 ALA C C 13 176.20 0.2 . 1 . . . . 184 ALA CO . 15962 1 851 . 1 1 184 184 ALA CA C 13 53.73 0.2 . 1 . . . . 184 ALA CA . 15962 1 852 . 1 1 184 184 ALA CB C 13 20.31 0.2 . 1 . . . . 184 ALA CB . 15962 1 853 . 1 1 184 184 ALA N N 15 129.17 0.1 . 1 . . . . 184 ALA N . 15962 1 stop_ save_