data_4773 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4773 _Entry.Title ; Backbone assignments for OspA N-terminal fragment[27-163] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-06-30 _Entry.Accession_date 2000-06-30 _Entry.Last_release_date 2001-08-09 _Entry.Original_release_date 2001-08-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xiaolin Huang . . . 4773 2 Tomoko Nakagawa . . . 4773 3 Atsuo Tamura . . . 4773 4 Karl Link . . . 4773 5 Akiko Koide . . . 4773 6 Shohei Koide . . . 4773 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4773 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 138 4773 '13C chemical shifts' 406 4773 '15N chemical shifts' 138 4773 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 . . 2001-08-09 2000-06-30 original author . 4773 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4076 'Outer Surface Protein A' 4773 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4773 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21226873 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Formation of the Single-layer Beta-sheet of Borrelia burgdorferi OspA in the Absence of the C-terminal Capping Globular Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 308 _Citation.Journal_issue 2 _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 367 _Citation.Page_last 375 _Citation.Year 2001 _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 Xiaolin Huang . . . 4773 1 2 Tomoko Nakagawa . . . 4773 1 3 Atsuo Tamura . . . 4773 1 4 Karl Link . . . 4773 1 5 Akiko Koide . . . 4773 1 6 Shohei Koide . . . 4773 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'outer surface protein A' 4773 1 'protein folding' 4773 1 'protein stability' 4773 1 'Lyme disease' 4773 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_OspA-NTF _Assembly.Sf_category assembly _Assembly.Sf_framecode system_OspA-NTF _Assembly.Entry_ID 4773 _Assembly.ID 1 _Assembly.Name 'OspA N-terminal fragment' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4773 1 stop_ 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 'OspA fragment residue 27-163' 1 $OspA-NTF . . . native . . . . . 4773 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1osp . . . . . 'This deposition is for a fragment (residues 27-163) of OspA (chain O in 1osp). This fragment contains three additional residues (GSH) at the N-terminus from the expression vector (pET15b)' 4773 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'OspA N-terminal fragment' system 4773 1 OspA-NTF abbreviation 4773 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'major surface antigen' 4773 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OspA-NTF _Entity.Sf_category entity _Entity.Sf_framecode OspA-NTF _Entity.Entry_ID 4773 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'outer surface protein A' _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 ; GSHMKNSVSVDLPGEMKVLV SKEKNKDGKYDLIATVDKLE LKGTSDKNNGSGVLEGVKAD KSKVKLTISDDLGQTTLEVF KEDGKTLVSKKVTSKDKSST EEKFNEKGEVSEKIITRADG TRLEYTGIKSDGSGKAKEVL K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 'This fragment contains three additional residues (GSH) at the N-terminus from the expression vector (pET15b).' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 4076 . OspA . . . . . 97.16 257 100.00 100.00 1.84e-84 . . . . 4773 1 2 no PDB 1FJ1 . "Lyme Disease Antigen Ospa In Complex With Neutralizing Antibody Fab La-2" . . . . . 97.16 257 99.27 99.27 7.73e-84 . . . . 4773 1 3 no PDB 1OSP . "Crystal Structure Of Outer Surface Protein A Of Borrelia Burgdorferi Complexed With A Murine Monoclonal Antibody Fab" . . . . . 97.16 257 99.27 99.27 7.73e-84 . . . . 4773 1 4 no EMBL CAA32579 . "ospA [Borrelia burgdorferi]" . . . . . 97.16 273 100.00 100.00 6.39e-84 . . . . 4773 1 5 no EMBL CAA34487 . "unnamed protein product [Borrelia burgdorferi ZS7]" . . . . . 97.16 273 98.54 98.54 3.68e-82 . . . . 4773 1 6 no EMBL CAA49314 . "0spA [Borrelia burgdorferi]" . . . . . 97.16 273 100.00 100.00 6.39e-84 . . . . 4773 1 7 no EMBL CAA56467 . "ospA [Borrelia burgdorferi]" . . . . . 97.16 273 100.00 100.00 6.39e-84 . . . . 4773 1 8 no EMBL CAA59729 . "outer surface protein A [Borrelia burgdorferi 297]" . . . . . 97.16 273 99.27 99.27 1.23e-82 . . . . 4773 1 9 no GB AAA20947 . "OspA, partial [Borrelia burgdorferi]" . . . . . 97.16 250 100.00 100.00 2.48e-84 . . . . 4773 1 10 no GB AAA20949 . "OspA, partial [Borrelia burgdorferi]" . . . . . 97.16 250 98.54 98.54 3.81e-82 . . . . 4773 1 11 no GB AAA20951 . "OspA, partial [Borrelia burgdorferi]" . . . . . 97.16 250 100.00 100.00 2.48e-84 . . . . 4773 1 12 no GB AAA20953 . "OspA, partial [Borrelia burgdorferi]" . . . . . 97.16 250 98.54 99.27 6.00e-83 . . . . 4773 1 13 no GB AAA20955 . "OspA, partial [Borrelia burgdorferi]" . . . . . 97.16 250 100.00 100.00 2.48e-84 . . . . 4773 1 14 no REF NP_045688 . "outer surface protein A [Borrelia burgdorferi B31]" . . . . . 97.16 273 100.00 100.00 6.39e-84 . . . . 4773 1 15 no REF WP_010258120 . "outer surface protein A (ospA) [Borrelia burgdorferi]" . . . . . 97.16 273 99.27 99.27 1.23e-82 . . . . 4773 1 16 no REF WP_010890378 . "outer surface protein A (OspA) [Borrelia burgdorferi]" . . . . . 97.16 273 100.00 100.00 6.39e-84 . . . . 4773 1 17 no REF WP_012615002 . "outer surface protein A (OspA) [Borrelia burgdorferi]" . . . . . 97.16 273 98.54 98.54 3.68e-82 . . . . 4773 1 18 no REF WP_012665570 . "outer surfce protein A [Borrelia burgdorferi]" . . . . . 97.16 273 98.54 98.54 4.57e-82 . . . . 4773 1 19 no SP B7IZU3 . "RecName: Full=Outer surface protein A; Flags: Precursor [Borrelia burgdorferi ZS7]" . . . . . 97.16 273 98.54 98.54 3.68e-82 . . . . 4773 1 20 no SP C6C2D6 . "RecName: Full=Outer surface protein A; Flags: Precursor [Borrelia burgdorferi N40]" . . . . . 97.16 273 98.54 98.54 4.57e-82 . . . . 4773 1 21 no SP P0CL66 . "RecName: Full=Outer surface protein A; Flags: Precursor [Borrelia burgdorferi B31]" . . . . . 97.16 273 100.00 100.00 6.39e-84 . . . . 4773 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'outer surface protein A' common 4773 1 'residues 27-163' variant 4773 1 OspA-NTF abbreviation 4773 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 . GLY . 4773 1 2 . SER . 4773 1 3 . HIS . 4773 1 4 26 MET . 4773 1 5 27 LYS . 4773 1 6 28 ASN . 4773 1 7 29 SER . 4773 1 8 30 VAL . 4773 1 9 31 SER . 4773 1 10 32 VAL . 4773 1 11 33 ASP . 4773 1 12 34 LEU . 4773 1 13 35 PRO . 4773 1 14 36 GLY . 4773 1 15 37 GLU . 4773 1 16 38 MET . 4773 1 17 39 LYS . 4773 1 18 40 VAL . 4773 1 19 41 LEU . 4773 1 20 42 VAL . 4773 1 21 43 SER . 4773 1 22 44 LYS . 4773 1 23 45 GLU . 4773 1 24 46 LYS . 4773 1 25 47 ASN . 4773 1 26 48 LYS . 4773 1 27 49 ASP . 4773 1 28 50 GLY . 4773 1 29 51 LYS . 4773 1 30 52 TYR . 4773 1 31 53 ASP . 4773 1 32 54 LEU . 4773 1 33 55 ILE . 4773 1 34 56 ALA . 4773 1 35 57 THR . 4773 1 36 58 VAL . 4773 1 37 59 ASP . 4773 1 38 60 LYS . 4773 1 39 61 LEU . 4773 1 40 62 GLU . 4773 1 41 63 LEU . 4773 1 42 64 LYS . 4773 1 43 65 GLY . 4773 1 44 66 THR . 4773 1 45 67 SER . 4773 1 46 68 ASP . 4773 1 47 69 LYS . 4773 1 48 70 ASN . 4773 1 49 71 ASN . 4773 1 50 72 GLY . 4773 1 51 73 SER . 4773 1 52 74 GLY . 4773 1 53 75 VAL . 4773 1 54 76 LEU . 4773 1 55 77 GLU . 4773 1 56 78 GLY . 4773 1 57 79 VAL . 4773 1 58 80 LYS . 4773 1 59 81 ALA . 4773 1 60 82 ASP . 4773 1 61 83 LYS . 4773 1 62 84 SER . 4773 1 63 85 LYS . 4773 1 64 86 VAL . 4773 1 65 87 LYS . 4773 1 66 88 LEU . 4773 1 67 89 THR . 4773 1 68 90 ILE . 4773 1 69 91 SER . 4773 1 70 92 ASP . 4773 1 71 93 ASP . 4773 1 72 94 LEU . 4773 1 73 95 GLY . 4773 1 74 96 GLN . 4773 1 75 97 THR . 4773 1 76 98 THR . 4773 1 77 99 LEU . 4773 1 78 100 GLU . 4773 1 79 101 VAL . 4773 1 80 102 PHE . 4773 1 81 103 LYS . 4773 1 82 104 GLU . 4773 1 83 105 ASP . 4773 1 84 106 GLY . 4773 1 85 107 LYS . 4773 1 86 108 THR . 4773 1 87 109 LEU . 4773 1 88 110 VAL . 4773 1 89 111 SER . 4773 1 90 112 LYS . 4773 1 91 113 LYS . 4773 1 92 114 VAL . 4773 1 93 115 THR . 4773 1 94 116 SER . 4773 1 95 117 LYS . 4773 1 96 118 ASP . 4773 1 97 119 LYS . 4773 1 98 120 SER . 4773 1 99 121 SER . 4773 1 100 122 THR . 4773 1 101 123 GLU . 4773 1 102 124 GLU . 4773 1 103 125 LYS . 4773 1 104 126 PHE . 4773 1 105 127 ASN . 4773 1 106 128 GLU . 4773 1 107 129 LYS . 4773 1 108 130 GLY . 4773 1 109 131 GLU . 4773 1 110 132 VAL . 4773 1 111 133 SER . 4773 1 112 134 GLU . 4773 1 113 135 LYS . 4773 1 114 136 ILE . 4773 1 115 137 ILE . 4773 1 116 138 THR . 4773 1 117 139 ARG . 4773 1 118 140 ALA . 4773 1 119 141 ASP . 4773 1 120 142 GLY . 4773 1 121 143 THR . 4773 1 122 144 ARG . 4773 1 123 145 LEU . 4773 1 124 146 GLU . 4773 1 125 147 TYR . 4773 1 126 148 THR . 4773 1 127 149 GLY . 4773 1 128 150 ILE . 4773 1 129 151 LYS . 4773 1 130 152 SER . 4773 1 131 153 ASP . 4773 1 132 154 GLY . 4773 1 133 155 SER . 4773 1 134 156 GLY . 4773 1 135 157 LYS . 4773 1 136 158 ALA . 4773 1 137 159 LYS . 4773 1 138 160 GLU . 4773 1 139 161 VAL . 4773 1 140 162 LEU . 4773 1 141 163 LYS . 4773 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 . GLY 1 1 4773 1 . SER 2 2 4773 1 . HIS 3 3 4773 1 . MET 4 4 4773 1 . LYS 5 5 4773 1 . ASN 6 6 4773 1 . SER 7 7 4773 1 . VAL 8 8 4773 1 . SER 9 9 4773 1 . VAL 10 10 4773 1 . ASP 11 11 4773 1 . LEU 12 12 4773 1 . PRO 13 13 4773 1 . GLY 14 14 4773 1 . GLU 15 15 4773 1 . MET 16 16 4773 1 . LYS 17 17 4773 1 . VAL 18 18 4773 1 . LEU 19 19 4773 1 . VAL 20 20 4773 1 . SER 21 21 4773 1 . LYS 22 22 4773 1 . GLU 23 23 4773 1 . LYS 24 24 4773 1 . ASN 25 25 4773 1 . LYS 26 26 4773 1 . ASP 27 27 4773 1 . GLY 28 28 4773 1 . LYS 29 29 4773 1 . TYR 30 30 4773 1 . ASP 31 31 4773 1 . LEU 32 32 4773 1 . ILE 33 33 4773 1 . ALA 34 34 4773 1 . THR 35 35 4773 1 . VAL 36 36 4773 1 . ASP 37 37 4773 1 . LYS 38 38 4773 1 . LEU 39 39 4773 1 . GLU 40 40 4773 1 . LEU 41 41 4773 1 . LYS 42 42 4773 1 . GLY 43 43 4773 1 . THR 44 44 4773 1 . SER 45 45 4773 1 . ASP 46 46 4773 1 . LYS 47 47 4773 1 . ASN 48 48 4773 1 . ASN 49 49 4773 1 . GLY 50 50 4773 1 . SER 51 51 4773 1 . GLY 52 52 4773 1 . VAL 53 53 4773 1 . LEU 54 54 4773 1 . GLU 55 55 4773 1 . GLY 56 56 4773 1 . VAL 57 57 4773 1 . LYS 58 58 4773 1 . ALA 59 59 4773 1 . ASP 60 60 4773 1 . LYS 61 61 4773 1 . SER 62 62 4773 1 . LYS 63 63 4773 1 . VAL 64 64 4773 1 . LYS 65 65 4773 1 . LEU 66 66 4773 1 . THR 67 67 4773 1 . ILE 68 68 4773 1 . SER 69 69 4773 1 . ASP 70 70 4773 1 . ASP 71 71 4773 1 . LEU 72 72 4773 1 . GLY 73 73 4773 1 . GLN 74 74 4773 1 . THR 75 75 4773 1 . THR 76 76 4773 1 . LEU 77 77 4773 1 . GLU 78 78 4773 1 . VAL 79 79 4773 1 . PHE 80 80 4773 1 . LYS 81 81 4773 1 . GLU 82 82 4773 1 . ASP 83 83 4773 1 . GLY 84 84 4773 1 . LYS 85 85 4773 1 . THR 86 86 4773 1 . LEU 87 87 4773 1 . VAL 88 88 4773 1 . SER 89 89 4773 1 . LYS 90 90 4773 1 . LYS 91 91 4773 1 . VAL 92 92 4773 1 . THR 93 93 4773 1 . SER 94 94 4773 1 . LYS 95 95 4773 1 . ASP 96 96 4773 1 . LYS 97 97 4773 1 . SER 98 98 4773 1 . SER 99 99 4773 1 . THR 100 100 4773 1 . GLU 101 101 4773 1 . GLU 102 102 4773 1 . LYS 103 103 4773 1 . PHE 104 104 4773 1 . ASN 105 105 4773 1 . GLU 106 106 4773 1 . LYS 107 107 4773 1 . GLY 108 108 4773 1 . GLU 109 109 4773 1 . VAL 110 110 4773 1 . SER 111 111 4773 1 . GLU 112 112 4773 1 . LYS 113 113 4773 1 . ILE 114 114 4773 1 . ILE 115 115 4773 1 . THR 116 116 4773 1 . ARG 117 117 4773 1 . ALA 118 118 4773 1 . ASP 119 119 4773 1 . GLY 120 120 4773 1 . THR 121 121 4773 1 . ARG 122 122 4773 1 . LEU 123 123 4773 1 . GLU 124 124 4773 1 . TYR 125 125 4773 1 . THR 126 126 4773 1 . GLY 127 127 4773 1 . ILE 128 128 4773 1 . LYS 129 129 4773 1 . SER 130 130 4773 1 . ASP 131 131 4773 1 . GLY 132 132 4773 1 . SER 133 133 4773 1 . GLY 134 134 4773 1 . LYS 135 135 4773 1 . ALA 136 136 4773 1 . LYS 137 137 4773 1 . GLU 138 138 4773 1 . VAL 139 139 4773 1 . LEU 140 140 4773 1 . LYS 141 141 4773 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4773 _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 $OspA-NTF . 139 organism . 'Borrelia burgdorferi' Spirochete . . Eubacteria Bacteria Borrelia burgdorferi B31 . . . . . . . . . . . . . . . ospA . . . . 4773 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 4773 _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 $OspA-NTF . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4773 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4773 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'outer surface protein A' '[U-13C; U-15N]' . . 1 $OspA-NTF . . 1.5 . . mM . . . . 4773 1 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 4773 1 3 'sodium chloride' . . . . . . . 50 . . mM . . . . 4773 1 stop_ save_ ####################### # Sample conditions # ####################### save_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode set_1 _Sample_condition_list.Entry_ID 4773 _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 pH 6.0 0.1 n/a 4773 1 temperature 308 0.5 K 4773 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4773 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4773 _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 NMR_spectrometer Varian Inova . 600 . . . 4773 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 4773 _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 HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4773 1 2 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4773 1 3 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4773 1 4 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4773 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4773 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 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 $NMR_spectrometer _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 . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4773 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 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 $NMR_spectrometer _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 . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4773 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 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 $NMR_spectrometer _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 . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4773 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 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 $NMR_spectrometer _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4773 _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 TSP 'methyl protons' . . . . ppm 0.00 external indirect 0.25144954 external_to_the_sample . . 1 $entry_citation . . 1 $entry_citation 4773 1 N 15 ammonia nitrogen . . . . ppm 0.00 external indirect 0.10132900 external_to_the_sample . . 1 $entry_citation . . 1 $entry_citation 4773 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4773 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_backbone _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode backbone _Assigned_chem_shift_list.Entry_ID 4773 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HSQC 1 $sample_1 . 4773 1 2 HNCO 1 $sample_1 . 4773 1 3 CBCA(CO)NH 1 $sample_1 . 4773 1 4 HNCACB 1 $sample_1 . 4773 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 1 1 GLY CA C 13 45.6 0.5 . 1 . . . . . . . . 4773 1 2 . 1 1 2 2 SER CA C 13 58.2 0.5 . 1 . . . . . . . . 4773 1 3 . 1 1 2 2 SER CB C 13 64.0 0.5 . 1 . . . . . . . . 4773 1 4 . 1 1 2 2 SER C C 13 174.3 0.1 . 1 . . . . . . . . 4773 1 5 . 1 1 3 3 HIS N N 15 124.9 0.2 . 1 . . . . . . . . 4773 1 6 . 1 1 3 3 HIS H H 1 8.41 0.015 . 1 . . . . . . . . 4773 1 7 . 1 1 3 3 HIS CA C 13 55.9 0.5 . 1 . . . . . . . . 4773 1 8 . 1 1 3 3 HIS CB C 13 30.4 0.5 . 1 . . . . . . . . 4773 1 9 . 1 1 3 3 HIS C C 13 173.5 0.1 . 1 . . . . . . . . 4773 1 10 . 1 1 4 4 MET N N 15 122.6 0.2 . 1 . . . . . . . . 4773 1 11 . 1 1 4 4 MET H H 1 8.25 0.015 . 1 . . . . . . . . 4773 1 12 . 1 1 4 4 MET CA C 13 55.6 0.5 . 1 . . . . . . . . 4773 1 13 . 1 1 4 4 MET CB C 13 33.4 0.5 . 1 . . . . . . . . 4773 1 14 . 1 1 4 4 MET C C 13 176.5 0.1 . 1 . . . . . . . . 4773 1 15 . 1 1 5 5 LYS N N 15 124.9 0.2 . 1 . . . . . . . . 4773 1 16 . 1 1 5 5 LYS H H 1 8.46 0.015 . 1 . . . . . . . . 4773 1 17 . 1 1 5 5 LYS CA C 13 57.1 0.5 . 1 . . . . . . . . 4773 1 18 . 1 1 5 5 LYS CB C 13 32.8 0.5 . 1 . . . . . . . . 4773 1 19 . 1 1 5 5 LYS C C 13 176.5 0.1 . 1 . . . . . . . . 4773 1 20 . 1 1 6 6 ASN N N 15 120.2 0.2 . 1 . . . . . . . . 4773 1 21 . 1 1 6 6 ASN H H 1 8.55 0.015 . 1 . . . . . . . . 4773 1 22 . 1 1 6 6 ASN CA C 13 53.1 0.5 . 1 . . . . . . . . 4773 1 23 . 1 1 6 6 ASN CB C 13 38.6 0.5 . 1 . . . . . . . . 4773 1 24 . 1 1 6 6 ASN C C 13 174.2 0.1 . 1 . . . . . . . . 4773 1 25 . 1 1 7 7 SER N N 15 115.7 0.2 . 1 . . . . . . . . 4773 1 26 . 1 1 7 7 SER H H 1 7.98 0.015 . 1 . . . . . . . . 4773 1 27 . 1 1 7 7 SER CA C 13 57.6 0.5 . 1 . . . . . . . . 4773 1 28 . 1 1 7 7 SER CB C 13 67.1 0.5 . 1 . . . . . . . . 4773 1 29 . 1 1 7 7 SER C C 13 172.9 0.1 . 1 . . . . . . . . 4773 1 30 . 1 1 8 8 VAL N N 15 121.5 0.2 . 1 . . . . . . . . 4773 1 31 . 1 1 8 8 VAL H H 1 9.05 0.015 . 1 . . . . . . . . 4773 1 32 . 1 1 8 8 VAL CA C 13 60.9 0.5 . 1 . . . . . . . . 4773 1 33 . 1 1 8 8 VAL CB C 13 34.5 0.5 . 1 . . . . . . . . 4773 1 34 . 1 1 8 8 VAL C C 13 174.3 0.1 . 1 . . . . . . . . 4773 1 35 . 1 1 9 9 SER N N 15 120.1 0.2 . 1 . . . . . . . . 4773 1 36 . 1 1 9 9 SER H H 1 8.29 0.015 . 1 . . . . . . . . 4773 1 37 . 1 1 9 9 SER CA C 13 57.1 0.5 . 1 . . . . . . . . 4773 1 38 . 1 1 9 9 SER CB C 13 64.0 0.5 . 1 . . . . . . . . 4773 1 39 . 1 1 9 9 SER C C 13 174.4 0.1 . 1 . . . . . . . . 4773 1 40 . 1 1 10 10 VAL N N 15 131.0 0.2 . 1 . . . . . . . . 4773 1 41 . 1 1 10 10 VAL H H 1 9.36 0.015 . 1 . . . . . . . . 4773 1 42 . 1 1 10 10 VAL CA C 13 61.9 0.5 . 1 . . . . . . . . 4773 1 43 . 1 1 10 10 VAL CB C 13 34.3 0.5 . 1 . . . . . . . . 4773 1 44 . 1 1 10 10 VAL C C 13 175.0 0.1 . 1 . . . . . . . . 4773 1 45 . 1 1 11 11 ASP N N 15 127.3 0.2 . 1 . . . . . . . . 4773 1 46 . 1 1 11 11 ASP H H 1 8.27 0.015 . 1 . . . . . . . . 4773 1 47 . 1 1 11 11 ASP CA C 13 55.3 0.5 . 1 . . . . . . . . 4773 1 48 . 1 1 11 11 ASP CB C 13 41.8 0.5 . 1 . . . . . . . . 4773 1 49 . 1 1 11 11 ASP C C 13 175.4 0.1 . 1 . . . . . . . . 4773 1 50 . 1 1 12 12 LEU N N 15 123.1 0.2 . 1 . . . . . . . . 4773 1 51 . 1 1 12 12 LEU H H 1 8.33 0.015 . 1 . . . . . . . . 4773 1 52 . 1 1 12 12 LEU CA C 13 51.8 0.5 . 1 . . . . . . . . 4773 1 53 . 1 1 12 12 LEU CB C 13 44.1 0.5 . 1 . . . . . . . . 4773 1 54 . 1 1 13 13 PRO CA C 13 63.6 0.5 . 1 . . . . . . . . 4773 1 55 . 1 1 13 13 PRO CB C 13 32.0 0.5 . 1 . . . . . . . . 4773 1 56 . 1 1 13 13 PRO C C 13 176.2 0.1 . 1 . . . . . . . . 4773 1 57 . 1 1 14 14 GLY N N 15 111.4 0.2 . 1 . . . . . . . . 4773 1 58 . 1 1 14 14 GLY H H 1 8.78 0.015 . 1 . . . . . . . . 4773 1 59 . 1 1 14 14 GLY CA C 13 45.7 0.5 . 1 . . . . . . . . 4773 1 60 . 1 1 14 14 GLY C C 13 174.4 0.1 . 1 . . . . . . . . 4773 1 61 . 1 1 15 15 GLU N N 15 115.7 0.2 . 1 . . . . . . . . 4773 1 62 . 1 1 15 15 GLU H H 1 8.38 0.015 . 1 . . . . . . . . 4773 1 63 . 1 1 15 15 GLU CA C 13 56.9 0.5 . 1 . . . . . . . . 4773 1 64 . 1 1 15 15 GLU CB C 13 26.7 0.5 . 1 . . . . . . . . 4773 1 65 . 1 1 15 15 GLU C C 13 175.4 0.1 . 1 . . . . . . . . 4773 1 66 . 1 1 16 16 MET N N 15 117.9 0.2 . 1 . . . . . . . . 4773 1 67 . 1 1 16 16 MET H H 1 6.80 0.015 . 1 . . . . . . . . 4773 1 68 . 1 1 16 16 MET CA C 13 54.5 0.5 . 1 . . . . . . . . 4773 1 69 . 1 1 16 16 MET CB C 13 36.3 0.5 . 1 . . . . . . . . 4773 1 70 . 1 1 16 16 MET C C 13 174.3 0.1 . 1 . . . . . . . . 4773 1 71 . 1 1 17 17 LYS N N 15 122.0 0.2 . 1 . . . . . . . . 4773 1 72 . 1 1 17 17 LYS H H 1 8.14 0.015 . 1 . . . . . . . . 4773 1 73 . 1 1 17 17 LYS CA C 13 55.1 0.5 . 1 . . . . . . . . 4773 1 74 . 1 1 17 17 LYS CB C 13 36.2 0.5 . 1 . . . . . . . . 4773 1 75 . 1 1 17 17 LYS C C 13 175.0 0.1 . 1 . . . . . . . . 4773 1 76 . 1 1 18 18 VAL N N 15 122.6 0.2 . 1 . . . . . . . . 4773 1 77 . 1 1 18 18 VAL H H 1 8.77 0.015 . 1 . . . . . . . . 4773 1 78 . 1 1 18 18 VAL CA C 13 58.8 0.5 . 1 . . . . . . . . 4773 1 79 . 1 1 18 18 VAL CB C 13 35.8 0.5 . 1 . . . . . . . . 4773 1 80 . 1 1 18 18 VAL C C 13 171.8 0.1 . 1 . . . . . . . . 4773 1 81 . 1 1 19 19 LEU N N 15 128.7 0.2 . 1 . . . . . . . . 4773 1 82 . 1 1 19 19 LEU H H 1 9.18 0.015 . 1 . . . . . . . . 4773 1 83 . 1 1 19 19 LEU CA C 13 53.3 0.5 . 1 . . . . . . . . 4773 1 84 . 1 1 19 19 LEU CB C 13 42.8 0.5 . 1 . . . . . . . . 4773 1 85 . 1 1 19 19 LEU C C 13 175.9 0.1 . 1 . . . . . . . . 4773 1 86 . 1 1 20 20 VAL N N 15 124.1 0.2 . 1 . . . . . . . . 4773 1 87 . 1 1 20 20 VAL H H 1 8.96 0.015 . 1 . . . . . . . . 4773 1 88 . 1 1 20 20 VAL CA C 13 59.3 0.5 . 1 . . . . . . . . 4773 1 89 . 1 1 20 20 VAL CB C 13 34.5 0.5 . 1 . . . . . . . . 4773 1 90 . 1 1 20 20 VAL C C 13 176.1 0.1 . 1 . . . . . . . . 4773 1 91 . 1 1 21 21 SER N N 15 124.4 0.2 . 1 . . . . . . . . 4773 1 92 . 1 1 21 21 SER H H 1 8.91 0.015 . 1 . . . . . . . . 4773 1 93 . 1 1 21 21 SER CA C 13 59.7 0.5 . 1 . . . . . . . . 4773 1 94 . 1 1 21 21 SER CB C 13 64.2 0.5 . 1 . . . . . . . . 4773 1 95 . 1 1 21 21 SER C C 13 174.1 0.1 . 1 . . . . . . . . 4773 1 96 . 1 1 22 22 LYS N N 15 121.4 0.2 . 1 . . . . . . . . 4773 1 97 . 1 1 22 22 LYS H H 1 8.30 0.015 . 1 . . . . . . . . 4773 1 98 . 1 1 22 22 LYS CA C 13 58.2 0.5 . 1 . . . . . . . . 4773 1 99 . 1 1 22 22 LYS CB C 13 33.3 0.5 . 1 . . . . . . . . 4773 1 100 . 1 1 22 22 LYS C C 13 177.3 0.1 . 1 . . . . . . . . 4773 1 101 . 1 1 23 23 GLU N N 15 116.5 0.2 . 1 . . . . . . . . 4773 1 102 . 1 1 23 23 GLU H H 1 8.16 0.015 . 1 . . . . . . . . 4773 1 103 . 1 1 23 23 GLU CA C 13 53.8 0.5 . 1 . . . . . . . . 4773 1 104 . 1 1 23 23 GLU CB C 13 32.5 0.5 . 1 . . . . . . . . 4773 1 105 . 1 1 23 23 GLU C C 13 176.5 0.1 . 1 . . . . . . . . 4773 1 106 . 1 1 24 24 LYS N N 15 124.1 0.2 . 1 . . . . . . . . 4773 1 107 . 1 1 24 24 LYS H H 1 8.54 0.015 . 1 . . . . . . . . 4773 1 108 . 1 1 24 24 LYS CA C 13 56.5 0.5 . 1 . . . . . . . . 4773 1 109 . 1 1 24 24 LYS CB C 13 34.2 0.5 . 1 . . . . . . . . 4773 1 110 . 1 1 24 24 LYS C C 13 176.7 0.1 . 1 . . . . . . . . 4773 1 111 . 1 1 25 25 ASN N N 15 121.2 0.2 . 1 . . . . . . . . 4773 1 112 . 1 1 25 25 ASN H H 1 9.22 0.015 . 1 . . . . . . . . 4773 1 113 . 1 1 25 25 ASN CA C 13 51.0 0.5 . 1 . . . . . . . . 4773 1 114 . 1 1 25 25 ASN CB C 13 38.8 0.5 . 1 . . . . . . . . 4773 1 115 . 1 1 25 25 ASN C C 13 176.6 0.1 . 1 . . . . . . . . 4773 1 116 . 1 1 26 26 LYS N N 15 118.8 0.2 . 1 . . . . . . . . 4773 1 117 . 1 1 26 26 LYS H H 1 8.39 0.015 . 1 . . . . . . . . 4773 1 118 . 1 1 26 26 LYS CA C 13 58.7 0.5 . 1 . . . . . . . . 4773 1 119 . 1 1 26 26 LYS CB C 13 31.8 0.5 . 1 . . . . . . . . 4773 1 120 . 1 1 26 26 LYS C C 13 176.8 0.1 . 1 . . . . . . . . 4773 1 121 . 1 1 27 27 ASP N N 15 119.3 0.2 . 1 . . . . . . . . 4773 1 122 . 1 1 27 27 ASP H H 1 7.95 0.015 . 1 . . . . . . . . 4773 1 123 . 1 1 27 27 ASP CA C 13 54.2 0.5 . 1 . . . . . . . . 4773 1 124 . 1 1 27 27 ASP CB C 13 41.6 0.5 . 1 . . . . . . . . 4773 1 125 . 1 1 27 27 ASP C C 13 176.2 0.1 . 1 . . . . . . . . 4773 1 126 . 1 1 28 28 GLY N N 15 108.8 0.2 . 1 . . . . . . . . 4773 1 127 . 1 1 28 28 GLY H H 1 8.23 0.015 . 1 . . . . . . . . 4773 1 128 . 1 1 28 28 GLY CA C 13 45.7 0.5 . 1 . . . . . . . . 4773 1 129 . 1 1 28 28 GLY C C 13 173.2 0.1 . 1 . . . . . . . . 4773 1 130 . 1 1 29 29 LYS N N 15 119.4 0.2 . 1 . . . . . . . . 4773 1 131 . 1 1 29 29 LYS H H 1 7.35 0.015 . 1 . . . . . . . . 4773 1 132 . 1 1 29 29 LYS CA C 13 53.7 0.5 . 1 . . . . . . . . 4773 1 133 . 1 1 29 29 LYS CB C 13 36.0 0.5 . 1 . . . . . . . . 4773 1 134 . 1 1 29 29 LYS C C 13 173.8 0.1 . 1 . . . . . . . . 4773 1 135 . 1 1 30 30 TYR N N 15 119.8 0.2 . 1 . . . . . . . . 4773 1 136 . 1 1 30 30 TYR H H 1 9.19 0.015 . 1 . . . . . . . . 4773 1 137 . 1 1 30 30 TYR CA C 13 58.8 0.5 . 1 . . . . . . . . 4773 1 138 . 1 1 30 30 TYR CB C 13 38.6 0.5 . 1 . . . . . . . . 4773 1 139 . 1 1 30 30 TYR C C 13 175.7 0.1 . 1 . . . . . . . . 4773 1 140 . 1 1 31 31 ASP N N 15 123.1 0.2 . 1 . . . . . . . . 4773 1 141 . 1 1 31 31 ASP H H 1 8.54 0.015 . 1 . . . . . . . . 4773 1 142 . 1 1 31 31 ASP CA C 13 55.1 0.5 . 1 . . . . . . . . 4773 1 143 . 1 1 31 31 ASP CB C 13 43.7 0.5 . 1 . . . . . . . . 4773 1 144 . 1 1 31 31 ASP C C 13 174.8 0.1 . 1 . . . . . . . . 4773 1 145 . 1 1 32 32 LEU N N 15 121.7 0.2 . 1 . . . . . . . . 4773 1 146 . 1 1 32 32 LEU H H 1 8.48 0.015 . 1 . . . . . . . . 4773 1 147 . 1 1 32 32 LEU CA C 13 53.6 0.5 . 1 . . . . . . . . 4773 1 148 . 1 1 32 32 LEU CB C 13 46.2 0.5 . 1 . . . . . . . . 4773 1 149 . 1 1 32 32 LEU C C 13 177.3 0.1 . 1 . . . . . . . . 4773 1 150 . 1 1 33 33 ILE N N 15 122.6 0.2 . 1 . . . . . . . . 4773 1 151 . 1 1 33 33 ILE H H 1 8.72 0.015 . 1 . . . . . . . . 4773 1 152 . 1 1 33 33 ILE CA C 13 60.3 0.5 . 1 . . . . . . . . 4773 1 153 . 1 1 33 33 ILE CB C 13 42.8 0.5 . 1 . . . . . . . . 4773 1 154 . 1 1 33 33 ILE C C 13 173.6 0.1 . 1 . . . . . . . . 4773 1 155 . 1 1 34 34 ALA N N 15 127.4 0.2 . 1 . . . . . . . . 4773 1 156 . 1 1 34 34 ALA H H 1 8.58 0.015 . 1 . . . . . . . . 4773 1 157 . 1 1 34 34 ALA CA C 13 51.2 0.5 . 1 . . . . . . . . 4773 1 158 . 1 1 34 34 ALA CB C 13 23.6 0.5 . 1 . . . . . . . . 4773 1 159 . 1 1 34 34 ALA C C 13 175.4 0.1 . 1 . . . . . . . . 4773 1 160 . 1 1 35 35 THR N N 15 118.3 0.2 . 1 . . . . . . . . 4773 1 161 . 1 1 35 35 THR H H 1 8.86 0.015 . 1 . . . . . . . . 4773 1 162 . 1 1 35 35 THR CA C 13 61.7 0.5 . 1 . . . . . . . . 4773 1 163 . 1 1 35 35 THR CB C 13 69.8 0.5 . 1 . . . . . . . . 4773 1 164 . 1 1 35 35 THR C C 13 174.4 0.1 . 1 . . . . . . . . 4773 1 165 . 1 1 36 36 VAL N N 15 127.8 0.2 . 1 . . . . . . . . 4773 1 166 . 1 1 36 36 VAL H H 1 8.71 0.015 . 1 . . . . . . . . 4773 1 167 . 1 1 36 36 VAL CA C 13 61.0 0.5 . 1 . . . . . . . . 4773 1 168 . 1 1 36 36 VAL CB C 13 34.5 0.5 . 1 . . . . . . . . 4773 1 169 . 1 1 36 36 VAL C C 13 175.3 0.1 . 1 . . . . . . . . 4773 1 170 . 1 1 37 37 ASP N N 15 130.1 0.2 . 1 . . . . . . . . 4773 1 171 . 1 1 37 37 ASP H H 1 9.24 0.015 . 1 . . . . . . . . 4773 1 172 . 1 1 37 37 ASP CA C 13 56.0 0.5 . 1 . . . . . . . . 4773 1 173 . 1 1 37 37 ASP CB C 13 39.4 0.5 . 1 . . . . . . . . 4773 1 174 . 1 1 37 37 ASP C C 13 175.1 0.1 . 1 . . . . . . . . 4773 1 175 . 1 1 38 38 LYS N N 15 111.5 0.2 . 1 . . . . . . . . 4773 1 176 . 1 1 38 38 LYS H H 1 8.32 0.015 . 1 . . . . . . . . 4773 1 177 . 1 1 38 38 LYS CA C 13 58.1 0.5 . 1 . . . . . . . . 4773 1 178 . 1 1 38 38 LYS CB C 13 30.6 0.5 . 1 . . . . . . . . 4773 1 179 . 1 1 38 38 LYS C C 13 174.9 0.1 . 1 . . . . . . . . 4773 1 180 . 1 1 39 39 LEU N N 15 125.4 0.2 . 1 . . . . . . . . 4773 1 181 . 1 1 39 39 LEU H H 1 8.10 0.015 . 1 . . . . . . . . 4773 1 182 . 1 1 39 39 LEU CA C 13 54.1 0.5 . 1 . . . . . . . . 4773 1 183 . 1 1 39 39 LEU CB C 13 44.3 0.5 . 1 . . . . . . . . 4773 1 184 . 1 1 39 39 LEU C C 13 174.8 0.1 . 1 . . . . . . . . 4773 1 185 . 1 1 40 40 GLU N N 15 126.8 0.2 . 1 . . . . . . . . 4773 1 186 . 1 1 40 40 GLU H H 1 8.44 0.015 . 1 . . . . . . . . 4773 1 187 . 1 1 40 40 GLU CA C 13 56.4 0.5 . 1 . . . . . . . . 4773 1 188 . 1 1 40 40 GLU CB C 13 30.8 0.5 . 1 . . . . . . . . 4773 1 189 . 1 1 40 40 GLU C C 13 175.0 0.1 . 1 . . . . . . . . 4773 1 190 . 1 1 41 41 LEU N N 15 128.7 0.2 . 1 . . . . . . . . 4773 1 191 . 1 1 41 41 LEU H H 1 9.41 0.015 . 1 . . . . . . . . 4773 1 192 . 1 1 41 41 LEU CA C 13 53.3 0.5 . 1 . . . . . . . . 4773 1 193 . 1 1 41 41 LEU CB C 13 44.4 0.5 . 1 . . . . . . . . 4773 1 194 . 1 1 41 41 LEU C C 13 175.4 0.1 . 1 . . . . . . . . 4773 1 195 . 1 1 42 42 LYS N N 15 119.0 0.2 . 1 . . . . . . . . 4773 1 196 . 1 1 42 42 LYS H H 1 8.41 0.015 . 1 . . . . . . . . 4773 1 197 . 1 1 42 42 LYS CA C 13 55.0 0.5 . 1 . . . . . . . . 4773 1 198 . 1 1 42 42 LYS CB C 13 37.4 0.5 . 1 . . . . . . . . 4773 1 199 . 1 1 42 42 LYS C C 13 176.8 0.1 . 1 . . . . . . . . 4773 1 200 . 1 1 43 43 GLY N N 15 112.3 0.2 . 1 . . . . . . . . 4773 1 201 . 1 1 43 43 GLY H H 1 8.90 0.015 . 1 . . . . . . . . 4773 1 202 . 1 1 43 43 GLY CA C 13 45.6 0.5 . 1 . . . . . . . . 4773 1 203 . 1 1 43 43 GLY C C 13 172.2 0.1 . 1 . . . . . . . . 4773 1 204 . 1 1 44 44 THR N N 15 112.2 0.2 . 1 . . . . . . . . 4773 1 205 . 1 1 44 44 THR H H 1 8.57 0.015 . 1 . . . . . . . . 4773 1 206 . 1 1 44 44 THR CA C 13 59.8 0.5 . 1 . . . . . . . . 4773 1 207 . 1 1 44 44 THR CB C 13 73.6 0.5 . 1 . . . . . . . . 4773 1 208 . 1 1 44 44 THR C C 13 173.9 0.1 . 1 . . . . . . . . 4773 1 209 . 1 1 45 45 SER N N 15 113.7 0.2 . 1 . . . . . . . . 4773 1 210 . 1 1 45 45 SER H H 1 8.98 0.015 . 1 . . . . . . . . 4773 1 211 . 1 1 45 45 SER CA C 13 56.4 0.5 . 1 . . . . . . . . 4773 1 212 . 1 1 45 45 SER CB C 13 65.4 0.5 . 1 . . . . . . . . 4773 1 213 . 1 1 45 45 SER C C 13 173.6 0.1 . 1 . . . . . . . . 4773 1 214 . 1 1 46 46 ASP N N 15 125.4 0.2 . 1 . . . . . . . . 4773 1 215 . 1 1 46 46 ASP H H 1 8.91 0.015 . 1 . . . . . . . . 4773 1 216 . 1 1 46 46 ASP CA C 13 55.8 0.5 . 1 . . . . . . . . 4773 1 217 . 1 1 46 46 ASP CB C 13 41.0 0.5 . 1 . . . . . . . . 4773 1 218 . 1 1 46 46 ASP C C 13 176.2 0.1 . 1 . . . . . . . . 4773 1 219 . 1 1 47 47 LYS N N 15 120.7 0.2 . 1 . . . . . . . . 4773 1 220 . 1 1 47 47 LYS H H 1 8.72 0.015 . 1 . . . . . . . . 4773 1 221 . 1 1 47 47 LYS CA C 13 55.0 0.5 . 1 . . . . . . . . 4773 1 222 . 1 1 47 47 LYS CB C 13 35.5 0.5 . 1 . . . . . . . . 4773 1 223 . 1 1 47 47 LYS C C 13 176.1 0.1 . 1 . . . . . . . . 4773 1 224 . 1 1 48 48 ASN N N 15 117.4 0.2 . 1 . . . . . . . . 4773 1 225 . 1 1 48 48 ASN H H 1 7.81 0.015 . 1 . . . . . . . . 4773 1 226 . 1 1 48 48 ASN CA C 13 50.8 0.5 . 1 . . . . . . . . 4773 1 227 . 1 1 48 48 ASN CB C 13 36.4 0.5 . 1 . . . . . . . . 4773 1 228 . 1 1 48 48 ASN C C 13 174.6 0.1 . 1 . . . . . . . . 4773 1 229 . 1 1 49 49 ASN N N 15 116.1 0.2 . 1 . . . . . . . . 4773 1 230 . 1 1 49 49 ASN H H 1 7.61 0.015 . 1 . . . . . . . . 4773 1 231 . 1 1 49 49 ASN CA C 13 52.8 0.5 . 1 . . . . . . . . 4773 1 232 . 1 1 49 49 ASN CB C 13 38.1 0.5 . 1 . . . . . . . . 4773 1 233 . 1 1 49 49 ASN C C 13 173.8 0.1 . 1 . . . . . . . . 4773 1 234 . 1 1 50 50 GLY N N 15 110.6 0.2 . 1 . . . . . . . . 4773 1 235 . 1 1 50 50 GLY H H 1 9.13 0.015 . 1 . . . . . . . . 4773 1 236 . 1 1 50 50 GLY CA C 13 44.4 0.5 . 1 . . . . . . . . 4773 1 237 . 1 1 50 50 GLY C C 13 170.0 0.1 . 1 . . . . . . . . 4773 1 238 . 1 1 51 51 SER N N 15 110.4 0.2 . 1 . . . . . . . . 4773 1 239 . 1 1 51 51 SER H H 1 7.04 0.015 . 1 . . . . . . . . 4773 1 240 . 1 1 51 51 SER CA C 13 57.3 0.5 . 1 . . . . . . . . 4773 1 241 . 1 1 51 51 SER CB C 13 66.1 0.5 . 1 . . . . . . . . 4773 1 242 . 1 1 51 51 SER C C 13 174.1 0.1 . 1 . . . . . . . . 4773 1 243 . 1 1 52 52 GLY N N 15 107.1 0.2 . 1 . . . . . . . . 4773 1 244 . 1 1 52 52 GLY H H 1 7.74 0.015 . 1 . . . . . . . . 4773 1 245 . 1 1 52 52 GLY CA C 13 44.1 0.5 . 1 . . . . . . . . 4773 1 246 . 1 1 52 52 GLY C C 13 170.8 0.1 . 1 . . . . . . . . 4773 1 247 . 1 1 53 53 VAL N N 15 120.2 0.2 . 1 . . . . . . . . 4773 1 248 . 1 1 53 53 VAL H H 1 8.19 0.015 . 1 . . . . . . . . 4773 1 249 . 1 1 53 53 VAL CA C 13 61.1 0.5 . 1 . . . . . . . . 4773 1 250 . 1 1 53 53 VAL CB C 13 34.6 0.5 . 1 . . . . . . . . 4773 1 251 . 1 1 53 53 VAL C C 13 175.3 0.1 . 1 . . . . . . . . 4773 1 252 . 1 1 54 54 LEU N N 15 127.5 0.2 . 1 . . . . . . . . 4773 1 253 . 1 1 54 54 LEU H H 1 9.55 0.015 . 1 . . . . . . . . 4773 1 254 . 1 1 54 54 LEU CA C 13 54.8 0.5 . 1 . . . . . . . . 4773 1 255 . 1 1 54 54 LEU CB C 13 46.5 0.5 . 1 . . . . . . . . 4773 1 256 . 1 1 54 54 LEU C C 13 175.2 0.1 . 1 . . . . . . . . 4773 1 257 . 1 1 55 55 GLU N N 15 118.8 0.2 . 1 . . . . . . . . 4773 1 258 . 1 1 55 55 GLU H H 1 8.69 0.015 . 1 . . . . . . . . 4773 1 259 . 1 1 55 55 GLU CA C 13 54.8 0.5 . 1 . . . . . . . . 4773 1 260 . 1 1 55 55 GLU CB C 13 35.9 0.5 . 1 . . . . . . . . 4773 1 261 . 1 1 55 55 GLU C C 13 176.4 0.1 . 1 . . . . . . . . 4773 1 262 . 1 1 56 56 GLY N N 15 110.8 0.2 . 1 . . . . . . . . 4773 1 263 . 1 1 56 56 GLY H H 1 8.86 0.015 . 1 . . . . . . . . 4773 1 264 . 1 1 56 56 GLY CA C 13 45.3 0.5 . 1 . . . . . . . . 4773 1 265 . 1 1 56 56 GLY C C 13 171.0 0.1 . 1 . . . . . . . . 4773 1 266 . 1 1 57 57 VAL N N 15 121.3 0.2 . 1 . . . . . . . . 4773 1 267 . 1 1 57 57 VAL H H 1 8.62 0.015 . 1 . . . . . . . . 4773 1 268 . 1 1 57 57 VAL CA C 13 60.9 0.5 . 1 . . . . . . . . 4773 1 269 . 1 1 57 57 VAL CB C 13 35.0 0.5 . 1 . . . . . . . . 4773 1 270 . 1 1 57 57 VAL C C 13 175.4 0.1 . 1 . . . . . . . . 4773 1 271 . 1 1 58 58 LYS N N 15 125.3 0.2 . 1 . . . . . . . . 4773 1 272 . 1 1 58 58 LYS H H 1 8.75 0.015 . 1 . . . . . . . . 4773 1 273 . 1 1 58 58 LYS CA C 13 56.4 0.5 . 1 . . . . . . . . 4773 1 274 . 1 1 58 58 LYS CB C 13 34.6 0.5 . 1 . . . . . . . . 4773 1 275 . 1 1 58 58 LYS C C 13 178.8 0.1 . 1 . . . . . . . . 4773 1 276 . 1 1 59 59 ALA N N 15 125.9 0.2 . 1 . . . . . . . . 4773 1 277 . 1 1 59 59 ALA H H 1 8.83 0.015 . 1 . . . . . . . . 4773 1 278 . 1 1 59 59 ALA CA C 13 55.0 0.5 . 1 . . . . . . . . 4773 1 279 . 1 1 59 59 ALA CB C 13 18.1 0.5 . 1 . . . . . . . . 4773 1 280 . 1 1 59 59 ALA C C 13 178.1 0.1 . 1 . . . . . . . . 4773 1 281 . 1 1 60 60 ASP N N 15 115.7 0.2 . 1 . . . . . . . . 4773 1 282 . 1 1 60 60 ASP H H 1 7.50 0.015 . 1 . . . . . . . . 4773 1 283 . 1 1 60 60 ASP CA C 13 53.2 0.5 . 1 . . . . . . . . 4773 1 284 . 1 1 60 60 ASP CB C 13 39.5 0.5 . 1 . . . . . . . . 4773 1 285 . 1 1 60 60 ASP C C 13 176.5 0.1 . 1 . . . . . . . . 4773 1 286 . 1 1 61 61 LYS N N 15 111.9 0.2 . 1 . . . . . . . . 4773 1 287 . 1 1 61 61 LYS H H 1 8.01 0.015 . 1 . . . . . . . . 4773 1 288 . 1 1 61 61 LYS CA C 13 58.9 0.5 . 1 . . . . . . . . 4773 1 289 . 1 1 61 61 LYS CB C 13 29.6 0.5 . 1 . . . . . . . . 4773 1 290 . 1 1 61 61 LYS C C 13 175.6 0.1 . 1 . . . . . . . . 4773 1 291 . 1 1 62 62 SER N N 15 116.5 0.2 . 1 . . . . . . . . 4773 1 292 . 1 1 62 62 SER H H 1 8.18 0.015 . 1 . . . . . . . . 4773 1 293 . 1 1 62 62 SER CA C 13 60.5 0.5 . 1 . . . . . . . . 4773 1 294 . 1 1 62 62 SER CB C 13 63.0 0.5 . 1 . . . . . . . . 4773 1 295 . 1 1 62 62 SER C C 13 172.7 0.1 . 1 . . . . . . . . 4773 1 296 . 1 1 63 63 LYS N N 15 123.7 0.2 . 1 . . . . . . . . 4773 1 297 . 1 1 63 63 LYS H H 1 7.82 0.015 . 1 . . . . . . . . 4773 1 298 . 1 1 63 63 LYS CA C 13 55.5 0.5 . 1 . . . . . . . . 4773 1 299 . 1 1 63 63 LYS CB C 13 35.0 0.5 . 1 . . . . . . . . 4773 1 300 . 1 1 63 63 LYS C C 13 174.7 0.1 . 1 . . . . . . . . 4773 1 301 . 1 1 64 64 VAL N N 15 124.1 0.2 . 1 . . . . . . . . 4773 1 302 . 1 1 64 64 VAL H H 1 8.70 0.015 . 1 . . . . . . . . 4773 1 303 . 1 1 64 64 VAL CA C 13 60.9 0.5 . 1 . . . . . . . . 4773 1 304 . 1 1 64 64 VAL CB C 13 34.5 0.5 . 1 . . . . . . . . 4773 1 305 . 1 1 64 64 VAL C C 13 174.5 0.1 . 1 . . . . . . . . 4773 1 306 . 1 1 65 65 LYS N N 15 129.2 0.2 . 1 . . . . . . . . 4773 1 307 . 1 1 65 65 LYS H H 1 9.52 0.015 . 1 . . . . . . . . 4773 1 308 . 1 1 65 65 LYS CA C 13 55.1 0.5 . 1 . . . . . . . . 4773 1 309 . 1 1 65 65 LYS CB C 13 37.8 0.5 . 1 . . . . . . . . 4773 1 310 . 1 1 65 65 LYS C C 13 174.0 0.1 . 1 . . . . . . . . 4773 1 311 . 1 1 66 66 LEU N N 15 132.6 0.2 . 1 . . . . . . . . 4773 1 312 . 1 1 66 66 LEU H H 1 9.61 0.015 . 1 . . . . . . . . 4773 1 313 . 1 1 66 66 LEU CA C 13 52.8 0.5 . 1 . . . . . . . . 4773 1 314 . 1 1 66 66 LEU CB C 13 46.0 0.5 . 1 . . . . . . . . 4773 1 315 . 1 1 66 66 LEU C C 13 174.0 0.1 . 1 . . . . . . . . 4773 1 316 . 1 1 67 67 THR N N 15 124.1 0.2 . 1 . . . . . . . . 4773 1 317 . 1 1 67 67 THR H H 1 9.43 0.015 . 1 . . . . . . . . 4773 1 318 . 1 1 67 67 THR CA C 13 62.5 0.5 . 1 . . . . . . . . 4773 1 319 . 1 1 67 67 THR CB C 13 70.0 0.5 . 1 . . . . . . . . 4773 1 320 . 1 1 67 67 THR C C 13 174.2 0.1 . 1 . . . . . . . . 4773 1 321 . 1 1 68 68 ILE N N 15 132.5 0.2 . 1 . . . . . . . . 4773 1 322 . 1 1 68 68 ILE H H 1 9.56 0.015 . 1 . . . . . . . . 4773 1 323 . 1 1 68 68 ILE CA C 13 60.9 0.5 . 1 . . . . . . . . 4773 1 324 . 1 1 68 68 ILE CB C 13 40.3 0.5 . 1 . . . . . . . . 4773 1 325 . 1 1 68 68 ILE C C 13 176.5 0.1 . 1 . . . . . . . . 4773 1 326 . 1 1 69 69 SER N N 15 124.9 0.2 . 1 . . . . . . . . 4773 1 327 . 1 1 69 69 SER H H 1 8.46 0.015 . 1 . . . . . . . . 4773 1 328 . 1 1 69 69 SER CA C 13 59.7 0.5 . 1 . . . . . . . . 4773 1 329 . 1 1 69 69 SER CB C 13 64.1 0.5 . 1 . . . . . . . . 4773 1 330 . 1 1 69 69 SER C C 13 174.8 0.1 . 1 . . . . . . . . 4773 1 331 . 1 1 70 70 ASP N N 15 121.1 0.2 . 1 . . . . . . . . 4773 1 332 . 1 1 70 70 ASP H H 1 8.57 0.015 . 1 . . . . . . . . 4773 1 333 . 1 1 70 70 ASP CA C 13 57.7 0.5 . 1 . . . . . . . . 4773 1 334 . 1 1 70 70 ASP CB C 13 41.2 0.5 . 1 . . . . . . . . 4773 1 335 . 1 1 70 70 ASP C C 13 176.3 0.1 . 1 . . . . . . . . 4773 1 336 . 1 1 71 71 ASP N N 15 115.6 0.2 . 1 . . . . . . . . 4773 1 337 . 1 1 71 71 ASP H H 1 7.82 0.015 . 1 . . . . . . . . 4773 1 338 . 1 1 71 71 ASP CA C 13 52.2 0.5 . 1 . . . . . . . . 4773 1 339 . 1 1 71 71 ASP CB C 13 43.8 0.5 . 1 . . . . . . . . 4773 1 340 . 1 1 71 71 ASP C C 13 176.8 0.1 . 1 . . . . . . . . 4773 1 341 . 1 1 72 72 LEU N N 15 117.5 0.2 . 1 . . . . . . . . 4773 1 342 . 1 1 72 72 LEU H H 1 8.37 0.015 . 1 . . . . . . . . 4773 1 343 . 1 1 72 72 LEU CA C 13 56.5 0.5 . 1 . . . . . . . . 4773 1 344 . 1 1 72 72 LEU CB C 13 39.1 0.5 . 1 . . . . . . . . 4773 1 345 . 1 1 72 72 LEU C C 13 176.1 0.1 . 1 . . . . . . . . 4773 1 346 . 1 1 73 73 GLY N N 15 105.8 0.2 . 1 . . . . . . . . 4773 1 347 . 1 1 73 73 GLY H H 1 8.16 0.015 . 1 . . . . . . . . 4773 1 348 . 1 1 73 73 GLY CA C 13 46.2 0.5 . 1 . . . . . . . . 4773 1 349 . 1 1 73 73 GLY C C 13 173.6 0.1 . 1 . . . . . . . . 4773 1 350 . 1 1 74 74 GLN N N 15 118.9 0.2 . 1 . . . . . . . . 4773 1 351 . 1 1 74 74 GLN H H 1 7.86 0.015 . 1 . . . . . . . . 4773 1 352 . 1 1 74 74 GLN CA C 13 54.8 0.5 . 1 . . . . . . . . 4773 1 353 . 1 1 74 74 GLN CB C 13 33.8 0.5 . 1 . . . . . . . . 4773 1 354 . 1 1 74 74 GLN C C 13 174.7 0.1 . 1 . . . . . . . . 4773 1 355 . 1 1 75 75 THR N N 15 114.1 0.2 . 1 . . . . . . . . 4773 1 356 . 1 1 75 75 THR H H 1 8.89 0.015 . 1 . . . . . . . . 4773 1 357 . 1 1 75 75 THR CA C 13 58.8 0.5 . 1 . . . . . . . . 4773 1 358 . 1 1 75 75 THR CB C 13 71.3 0.5 . 1 . . . . . . . . 4773 1 359 . 1 1 75 75 THR C C 13 173.5 0.1 . 1 . . . . . . . . 4773 1 360 . 1 1 76 76 THR N N 15 119.8 0.2 . 1 . . . . . . . . 4773 1 361 . 1 1 76 76 THR H H 1 9.05 0.015 . 1 . . . . . . . . 4773 1 362 . 1 1 76 76 THR CA C 13 62.3 0.5 . 1 . . . . . . . . 4773 1 363 . 1 1 76 76 THR CB C 13 71.0 0.5 . 1 . . . . . . . . 4773 1 364 . 1 1 76 76 THR C C 13 172.4 0.1 . 1 . . . . . . . . 4773 1 365 . 1 1 77 77 LEU N N 15 132.7 0.2 . 1 . . . . . . . . 4773 1 366 . 1 1 77 77 LEU H H 1 9.55 0.015 . 1 . . . . . . . . 4773 1 367 . 1 1 77 77 LEU CA C 13 53.4 0.5 . 1 . . . . . . . . 4773 1 368 . 1 1 77 77 LEU CB C 13 44.7 0.5 . 1 . . . . . . . . 4773 1 369 . 1 1 77 77 LEU C C 13 175.9 0.1 . 1 . . . . . . . . 4773 1 370 . 1 1 78 78 GLU N N 15 131.0 0.2 . 1 . . . . . . . . 4773 1 371 . 1 1 78 78 GLU H H 1 9.68 0.015 . 1 . . . . . . . . 4773 1 372 . 1 1 78 78 GLU CA C 13 55.0 0.5 . 1 . . . . . . . . 4773 1 373 . 1 1 78 78 GLU CB C 13 35.2 0.5 . 1 . . . . . . . . 4773 1 374 . 1 1 78 78 GLU C C 13 174.6 0.1 . 1 . . . . . . . . 4773 1 375 . 1 1 79 79 VAL N N 15 122.6 0.2 . 1 . . . . . . . . 4773 1 376 . 1 1 79 79 VAL H H 1 8.25 0.015 . 1 . . . . . . . . 4773 1 377 . 1 1 79 79 VAL CA C 13 61.3 0.5 . 1 . . . . . . . . 4773 1 378 . 1 1 79 79 VAL CB C 13 33.3 0.5 . 1 . . . . . . . . 4773 1 379 . 1 1 79 79 VAL C C 13 174.4 0.1 . 1 . . . . . . . . 4773 1 380 . 1 1 80 80 PHE N N 15 126.8 0.2 . 1 . . . . . . . . 4773 1 381 . 1 1 80 80 PHE H H 1 9.71 0.015 . 1 . . . . . . . . 4773 1 382 . 1 1 80 80 PHE CA C 13 56.2 0.5 . 1 . . . . . . . . 4773 1 383 . 1 1 80 80 PHE CB C 13 40.0 0.5 . 1 . . . . . . . . 4773 1 384 . 1 1 80 80 PHE C C 13 176.8 0.1 . 1 . . . . . . . . 4773 1 385 . 1 1 81 81 LYS N N 15 117.5 0.2 . 1 . . . . . . . . 4773 1 386 . 1 1 81 81 LYS H H 1 8.37 0.015 . 1 . . . . . . . . 4773 1 387 . 1 1 81 81 LYS CA C 13 56.5 0.5 . 1 . . . . . . . . 4773 1 388 . 1 1 81 81 LYS CB C 13 33.8 0.5 . 1 . . . . . . . . 4773 1 389 . 1 1 81 81 LYS C C 13 176.6 0.1 . 1 . . . . . . . . 4773 1 390 . 1 1 82 82 GLU N N 15 119.9 0.2 . 1 . . . . . . . . 4773 1 391 . 1 1 82 82 GLU H H 1 8.82 0.015 . 1 . . . . . . . . 4773 1 392 . 1 1 82 82 GLU CA C 13 58.5 0.5 . 1 . . . . . . . . 4773 1 393 . 1 1 82 82 GLU CB C 13 29.6 0.5 . 1 . . . . . . . . 4773 1 394 . 1 1 82 82 GLU C C 13 176.1 0.1 . 1 . . . . . . . . 4773 1 395 . 1 1 83 83 ASP N N 15 117.4 0.2 . 1 . . . . . . . . 4773 1 396 . 1 1 83 83 ASP H H 1 7.36 0.015 . 1 . . . . . . . . 4773 1 397 . 1 1 83 83 ASP CA C 13 54.6 0.5 . 1 . . . . . . . . 4773 1 398 . 1 1 83 83 ASP CB C 13 39.8 0.5 . 1 . . . . . . . . 4773 1 399 . 1 1 83 83 ASP C C 13 177.6 0.1 . 1 . . . . . . . . 4773 1 400 . 1 1 84 84 GLY N N 15 110.6 0.2 . 1 . . . . . . . . 4773 1 401 . 1 1 84 84 GLY H H 1 8.74 0.015 . 1 . . . . . . . . 4773 1 402 . 1 1 84 84 GLY CA C 13 46.0 0.5 . 1 . . . . . . . . 4773 1 403 . 1 1 84 84 GLY C C 13 172.1 0.1 . 1 . . . . . . . . 4773 1 404 . 1 1 85 85 LYS N N 15 118.8 0.2 . 1 . . . . . . . . 4773 1 405 . 1 1 85 85 LYS H H 1 8.50 0.015 . 1 . . . . . . . . 4773 1 406 . 1 1 85 85 LYS CA C 13 56.7 0.5 . 1 . . . . . . . . 4773 1 407 . 1 1 85 85 LYS CB C 13 36.0 0.5 . 1 . . . . . . . . 4773 1 408 . 1 1 85 85 LYS C C 13 175.8 0.1 . 1 . . . . . . . . 4773 1 409 . 1 1 86 86 THR N N 15 123.1 0.2 . 1 . . . . . . . . 4773 1 410 . 1 1 86 86 THR H H 1 9.74 0.015 . 1 . . . . . . . . 4773 1 411 . 1 1 86 86 THR CA C 13 63.5 0.5 . 1 . . . . . . . . 4773 1 412 . 1 1 86 86 THR CB C 13 67.6 0.5 . 1 . . . . . . . . 4773 1 413 . 1 1 86 86 THR C C 13 173.7 0.1 . 1 . . . . . . . . 4773 1 414 . 1 1 87 87 LEU N N 15 132.5 0.2 . 1 . . . . . . . . 4773 1 415 . 1 1 87 87 LEU H H 1 8.40 0.015 . 1 . . . . . . . . 4773 1 416 . 1 1 87 87 LEU CA C 13 56.3 0.5 . 1 . . . . . . . . 4773 1 417 . 1 1 87 87 LEU CB C 13 43.0 0.5 . 1 . . . . . . . . 4773 1 418 . 1 1 87 87 LEU C C 13 176.3 0.1 . 1 . . . . . . . . 4773 1 419 . 1 1 88 88 VAL N N 15 122.6 0.2 . 1 . . . . . . . . 4773 1 420 . 1 1 88 88 VAL H H 1 9.26 0.015 . 1 . . . . . . . . 4773 1 421 . 1 1 88 88 VAL CA C 13 64.0 0.5 . 1 . . . . . . . . 4773 1 422 . 1 1 88 88 VAL CB C 13 33.8 0.5 . 1 . . . . . . . . 4773 1 423 . 1 1 88 88 VAL C C 13 176.8 0.1 . 1 . . . . . . . . 4773 1 424 . 1 1 89 89 SER N N 15 113.7 0.2 . 1 . . . . . . . . 4773 1 425 . 1 1 89 89 SER H H 1 7.84 0.015 . 1 . . . . . . . . 4773 1 426 . 1 1 89 89 SER CA C 13 57.7 0.5 . 1 . . . . . . . . 4773 1 427 . 1 1 89 89 SER CB C 13 65.4 0.5 . 1 . . . . . . . . 4773 1 428 . 1 1 89 89 SER C C 13 171.7 0.1 . 1 . . . . . . . . 4773 1 429 . 1 1 90 90 LYS N N 15 123.1 0.2 . 1 . . . . . . . . 4773 1 430 . 1 1 90 90 LYS H H 1 8.95 0.015 . 1 . . . . . . . . 4773 1 431 . 1 1 90 90 LYS CA C 13 55.9 0.5 . 1 . . . . . . . . 4773 1 432 . 1 1 90 90 LYS CB C 13 37.5 0.5 . 1 . . . . . . . . 4773 1 433 . 1 1 90 90 LYS C C 13 174.2 0.1 . 1 . . . . . . . . 4773 1 434 . 1 1 91 91 LYS N N 15 130.7 0.2 . 1 . . . . . . . . 4773 1 435 . 1 1 91 91 LYS H H 1 9.30 0.015 . 1 . . . . . . . . 4773 1 436 . 1 1 91 91 LYS CA C 13 55.0 0.5 . 1 . . . . . . . . 4773 1 437 . 1 1 91 91 LYS CB C 13 36.2 0.5 . 1 . . . . . . . . 4773 1 438 . 1 1 91 91 LYS C C 13 175.3 0.1 . 1 . . . . . . . . 4773 1 439 . 1 1 92 92 VAL N N 15 133.3 0.2 . 1 . . . . . . . . 4773 1 440 . 1 1 92 92 VAL H H 1 9.23 0.015 . 1 . . . . . . . . 4773 1 441 . 1 1 92 92 VAL CA C 13 61.2 0.5 . 1 . . . . . . . . 4773 1 442 . 1 1 92 92 VAL CB C 13 34.1 0.5 . 1 . . . . . . . . 4773 1 443 . 1 1 92 92 VAL C C 13 175.9 0.1 . 1 . . . . . . . . 4773 1 444 . 1 1 93 93 THR N N 15 125.9 0.2 . 1 . . . . . . . . 4773 1 445 . 1 1 93 93 THR H H 1 9.10 0.015 . 1 . . . . . . . . 4773 1 446 . 1 1 93 93 THR CA C 13 62.1 0.5 . 1 . . . . . . . . 4773 1 447 . 1 1 93 93 THR CB C 13 70.0 0.5 . 1 . . . . . . . . 4773 1 448 . 1 1 93 93 THR C C 13 173.1 0.1 . 1 . . . . . . . . 4773 1 449 . 1 1 94 94 SER N N 15 120.8 0.2 . 1 . . . . . . . . 4773 1 450 . 1 1 94 94 SER H H 1 8.56 0.015 . 1 . . . . . . . . 4773 1 451 . 1 1 94 94 SER CA C 13 56.9 0.5 . 1 . . . . . . . . 4773 1 452 . 1 1 94 94 SER CB C 13 64.7 0.5 . 1 . . . . . . . . 4773 1 453 . 1 1 94 94 SER C C 13 176.5 0.1 . 1 . . . . . . . . 4773 1 454 . 1 1 95 95 LYS N N 15 125.4 0.2 . 1 . . . . . . . . 4773 1 455 . 1 1 95 95 LYS H H 1 8.29 0.015 . 1 . . . . . . . . 4773 1 456 . 1 1 95 95 LYS CA C 13 58.9 0.5 . 1 . . . . . . . . 4773 1 457 . 1 1 95 95 LYS CB C 13 32.7 0.5 . 1 . . . . . . . . 4773 1 458 . 1 1 95 95 LYS C C 13 175.8 0.1 . 1 . . . . . . . . 4773 1 459 . 1 1 96 96 ASP N N 15 120.2 0.2 . 1 . . . . . . . . 4773 1 460 . 1 1 96 96 ASP H H 1 7.96 0.015 . 1 . . . . . . . . 4773 1 461 . 1 1 96 96 ASP CA C 13 54.0 0.5 . 1 . . . . . . . . 4773 1 462 . 1 1 96 96 ASP CB C 13 39.5 0.5 . 1 . . . . . . . . 4773 1 463 . 1 1 96 96 ASP C C 13 175.4 0.1 . 1 . . . . . . . . 4773 1 464 . 1 1 97 97 LYS N N 15 111.3 0.2 . 1 . . . . . . . . 4773 1 465 . 1 1 97 97 LYS H H 1 7.99 0.015 . 1 . . . . . . . . 4773 1 466 . 1 1 97 97 LYS CA C 13 59.5 0.5 . 1 . . . . . . . . 4773 1 467 . 1 1 97 97 LYS CB C 13 30.1 0.5 . 1 . . . . . . . . 4773 1 468 . 1 1 97 97 LYS C C 13 176.3 0.1 . 1 . . . . . . . . 4773 1 469 . 1 1 98 98 SER N N 15 118.4 0.2 . 1 . . . . . . . . 4773 1 470 . 1 1 98 98 SER H H 1 8.37 0.015 . 1 . . . . . . . . 4773 1 471 . 1 1 98 98 SER CA C 13 58.5 0.5 . 1 . . . . . . . . 4773 1 472 . 1 1 98 98 SER CB C 13 64.7 0.5 . 1 . . . . . . . . 4773 1 473 . 1 1 98 98 SER C C 13 173.2 0.1 . 1 . . . . . . . . 4773 1 474 . 1 1 99 99 SER N N 15 114.6 0.2 . 1 . . . . . . . . 4773 1 475 . 1 1 99 99 SER H H 1 8.99 0.015 . 1 . . . . . . . . 4773 1 476 . 1 1 99 99 SER CA C 13 57.3 0.5 . 1 . . . . . . . . 4773 1 477 . 1 1 99 99 SER CB C 13 67.4 0.5 . 1 . . . . . . . . 4773 1 478 . 1 1 99 99 SER C C 13 174.1 0.1 . 1 . . . . . . . . 4773 1 479 . 1 1 100 100 THR N N 15 117.9 0.2 . 1 . . . . . . . . 4773 1 480 . 1 1 100 100 THR H H 1 8.89 0.015 . 1 . . . . . . . . 4773 1 481 . 1 1 100 100 THR CA C 13 61.9 0.5 . 1 . . . . . . . . 4773 1 482 . 1 1 100 100 THR CB C 13 71.6 0.5 . 1 . . . . . . . . 4773 1 483 . 1 1 100 100 THR C C 13 172.9 0.1 . 1 . . . . . . . . 4773 1 484 . 1 1 101 101 GLU N N 15 129.1 0.2 . 1 . . . . . . . . 4773 1 485 . 1 1 101 101 GLU H H 1 9.27 0.015 . 1 . . . . . . . . 4773 1 486 . 1 1 101 101 GLU CA C 13 54.7 0.5 . 1 . . . . . . . . 4773 1 487 . 1 1 101 101 GLU CB C 13 33.2 0.5 . 1 . . . . . . . . 4773 1 488 . 1 1 101 101 GLU C C 13 174.4 0.1 . 1 . . . . . . . . 4773 1 489 . 1 1 102 102 GLU N N 15 126.4 0.2 . 1 . . . . . . . . 4773 1 490 . 1 1 102 102 GLU H H 1 9.19 0.015 . 1 . . . . . . . . 4773 1 491 . 1 1 102 102 GLU CA C 13 54.7 0.5 . 1 . . . . . . . . 4773 1 492 . 1 1 102 102 GLU CB C 13 34.8 0.5 . 1 . . . . . . . . 4773 1 493 . 1 1 102 102 GLU C C 13 174.6 0.1 . 1 . . . . . . . . 4773 1 494 . 1 1 103 103 LYS N N 15 122.2 0.2 . 1 . . . . . . . . 4773 1 495 . 1 1 103 103 LYS H H 1 8.28 0.015 . 1 . . . . . . . . 4773 1 496 . 1 1 103 103 LYS CA C 13 54.7 0.5 . 1 . . . . . . . . 4773 1 497 . 1 1 103 103 LYS CB C 13 34.8 0.5 . 1 . . . . . . . . 4773 1 498 . 1 1 103 103 LYS C C 13 175.1 0.1 . 1 . . . . . . . . 4773 1 499 . 1 1 104 104 PHE N N 15 121.2 0.2 . 1 . . . . . . . . 4773 1 500 . 1 1 104 104 PHE H H 1 7.85 0.015 . 1 . . . . . . . . 4773 1 501 . 1 1 104 104 PHE CA C 13 56.9 0.5 . 1 . . . . . . . . 4773 1 502 . 1 1 104 104 PHE CB C 13 42.6 0.5 . 1 . . . . . . . . 4773 1 503 . 1 1 104 104 PHE C C 13 176.7 0.1 . 1 . . . . . . . . 4773 1 504 . 1 1 105 105 ASN N N 15 120.3 0.2 . 1 . . . . . . . . 4773 1 505 . 1 1 105 105 ASN H H 1 8.87 0.015 . 1 . . . . . . . . 4773 1 506 . 1 1 105 105 ASN CA C 13 50.7 0.5 . 1 . . . . . . . . 4773 1 507 . 1 1 105 105 ASN CB C 13 39.0 0.5 . 1 . . . . . . . . 4773 1 508 . 1 1 105 105 ASN C C 13 177.8 0.1 . 1 . . . . . . . . 4773 1 509 . 1 1 106 106 GLU N N 15 119.8 0.2 . 1 . . . . . . . . 4773 1 510 . 1 1 106 106 GLU H H 1 9.20 0.015 . 1 . . . . . . . . 4773 1 511 . 1 1 106 106 GLU CA C 13 59.0 0.5 . 1 . . . . . . . . 4773 1 512 . 1 1 106 106 GLU CB C 13 28.9 0.5 . 1 . . . . . . . . 4773 1 513 . 1 1 106 106 GLU C C 13 177.0 0.1 . 1 . . . . . . . . 4773 1 514 . 1 1 107 107 LYS N N 15 118.8 0.2 . 1 . . . . . . . . 4773 1 515 . 1 1 107 107 LYS H H 1 7.64 0.015 . 1 . . . . . . . . 4773 1 516 . 1 1 107 107 LYS CA C 13 55.6 0.5 . 1 . . . . . . . . 4773 1 517 . 1 1 107 107 LYS CB C 13 32.7 0.5 . 1 . . . . . . . . 4773 1 518 . 1 1 107 107 LYS C C 13 176.9 0.1 . 1 . . . . . . . . 4773 1 519 . 1 1 108 108 GLY N N 15 109.0 0.2 . 1 . . . . . . . . 4773 1 520 . 1 1 108 108 GLY H H 1 8.28 0.015 . 1 . . . . . . . . 4773 1 521 . 1 1 108 108 GLY CA C 13 45.7 0.5 . 1 . . . . . . . . 4773 1 522 . 1 1 108 108 GLY C C 13 174.2 0.1 . 1 . . . . . . . . 4773 1 523 . 1 1 109 109 GLU N N 15 120.7 0.2 . 1 . . . . . . . . 4773 1 524 . 1 1 109 109 GLU H H 1 7.81 0.015 . 1 . . . . . . . . 4773 1 525 . 1 1 109 109 GLU CA C 13 54.3 0.5 . 1 . . . . . . . . 4773 1 526 . 1 1 109 109 GLU CB C 13 30.8 0.5 . 1 . . . . . . . . 4773 1 527 . 1 1 109 109 GLU C C 13 176.1 0.1 . 1 . . . . . . . . 4773 1 528 . 1 1 110 110 VAL N N 15 124.0 0.2 . 1 . . . . . . . . 4773 1 529 . 1 1 110 110 VAL H H 1 8.54 0.015 . 1 . . . . . . . . 4773 1 530 . 1 1 110 110 VAL CA C 13 63.7 0.5 . 1 . . . . . . . . 4773 1 531 . 1 1 110 110 VAL CB C 13 31.8 0.5 . 1 . . . . . . . . 4773 1 532 . 1 1 110 110 VAL C C 13 176.0 0.1 . 1 . . . . . . . . 4773 1 533 . 1 1 111 111 SER N N 15 125.4 0.2 . 1 . . . . . . . . 4773 1 534 . 1 1 111 111 SER H H 1 9.19 0.015 . 1 . . . . . . . . 4773 1 535 . 1 1 111 111 SER CA C 13 58.4 0.5 . 1 . . . . . . . . 4773 1 536 . 1 1 111 111 SER CB C 13 64.8 0.5 . 1 . . . . . . . . 4773 1 537 . 1 1 111 111 SER C C 13 174.7 0.1 . 1 . . . . . . . . 4773 1 538 . 1 1 112 112 GLU N N 15 121.9 0.2 . 1 . . . . . . . . 4773 1 539 . 1 1 112 112 GLU H H 1 7.38 0.015 . 1 . . . . . . . . 4773 1 540 . 1 1 112 112 GLU CA C 13 55.9 0.5 . 1 . . . . . . . . 4773 1 541 . 1 1 112 112 GLU CB C 13 33.9 0.5 . 1 . . . . . . . . 4773 1 542 . 1 1 112 112 GLU C C 13 173.3 0.1 . 1 . . . . . . . . 4773 1 543 . 1 1 113 113 LYS N N 15 125.0 0.2 . 1 . . . . . . . . 4773 1 544 . 1 1 113 113 LYS H H 1 8.65 0.015 . 1 . . . . . . . . 4773 1 545 . 1 1 113 113 LYS CA C 13 55.0 0.5 . 1 . . . . . . . . 4773 1 546 . 1 1 113 113 LYS CB C 13 36.2 0.5 . 1 . . . . . . . . 4773 1 547 . 1 1 113 113 LYS C C 13 173.9 0.1 . 1 . . . . . . . . 4773 1 548 . 1 1 114 114 ILE N N 15 127.3 0.2 . 1 . . . . . . . . 4773 1 549 . 1 1 114 114 ILE H H 1 9.36 0.015 . 1 . . . . . . . . 4773 1 550 . 1 1 114 114 ILE CA C 13 60.3 0.5 . 1 . . . . . . . . 4773 1 551 . 1 1 114 114 ILE CB C 13 41.0 0.5 . 1 . . . . . . . . 4773 1 552 . 1 1 114 114 ILE C C 13 176.3 0.1 . 1 . . . . . . . . 4773 1 553 . 1 1 115 115 ILE N N 15 132.8 0.2 . 1 . . . . . . . . 4773 1 554 . 1 1 115 115 ILE H H 1 9.41 0.015 . 1 . . . . . . . . 4773 1 555 . 1 1 115 115 ILE CA C 13 60.3 0.5 . 1 . . . . . . . . 4773 1 556 . 1 1 115 115 ILE CB C 13 40.7 0.5 . 1 . . . . . . . . 4773 1 557 . 1 1 115 115 ILE C C 13 175.0 0.1 . 1 . . . . . . . . 4773 1 558 . 1 1 116 116 THR N N 15 124.5 0.2 . 1 . . . . . . . . 4773 1 559 . 1 1 116 116 THR H H 1 9.15 0.015 . 1 . . . . . . . . 4773 1 560 . 1 1 116 116 THR CA C 13 61.7 0.5 . 1 . . . . . . . . 4773 1 561 . 1 1 116 116 THR CB C 13 69.6 0.5 . 1 . . . . . . . . 4773 1 562 . 1 1 116 116 THR C C 13 175.0 0.1 . 1 . . . . . . . . 4773 1 563 . 1 1 117 117 ARG N N 15 125.4 0.2 . 1 . . . . . . . . 4773 1 564 . 1 1 117 117 ARG H H 1 8.89 0.015 . 1 . . . . . . . . 4773 1 565 . 1 1 117 117 ARG CA C 13 55.6 0.5 . 1 . . . . . . . . 4773 1 566 . 1 1 117 117 ARG CB C 13 31.9 0.5 . 1 . . . . . . . . 4773 1 567 . 1 1 117 117 ARG C C 13 177.7 0.1 . 1 . . . . . . . . 4773 1 568 . 1 1 118 118 ALA N N 15 125.0 0.2 . 1 . . . . . . . . 4773 1 569 . 1 1 118 118 ALA H H 1 8.88 0.015 . 1 . . . . . . . . 4773 1 570 . 1 1 118 118 ALA CA C 13 54.7 0.5 . 1 . . . . . . . . 4773 1 571 . 1 1 118 118 ALA CB C 13 18.6 0.5 . 1 . . . . . . . . 4773 1 572 . 1 1 118 118 ALA C C 13 177.6 0.1 . 1 . . . . . . . . 4773 1 573 . 1 1 119 119 ASP N N 15 114.6 0.2 . 1 . . . . . . . . 4773 1 574 . 1 1 119 119 ASP H H 1 7.53 0.015 . 1 . . . . . . . . 4773 1 575 . 1 1 119 119 ASP CA C 13 53.2 0.5 . 1 . . . . . . . . 4773 1 576 . 1 1 119 119 ASP CB C 13 40.0 0.5 . 1 . . . . . . . . 4773 1 577 . 1 1 119 119 ASP C C 13 177.1 0.1 . 1 . . . . . . . . 4773 1 578 . 1 1 120 120 GLY N N 15 109.9 0.2 . 1 . . . . . . . . 4773 1 579 . 1 1 120 120 GLY H H 1 8.17 0.015 . 1 . . . . . . . . 4773 1 580 . 1 1 120 120 GLY CA C 13 44.9 0.5 . 1 . . . . . . . . 4773 1 581 . 1 1 120 120 GLY C C 13 174.8 0.1 . 1 . . . . . . . . 4773 1 582 . 1 1 121 121 THR N N 15 117.9 0.2 . 1 . . . . . . . . 4773 1 583 . 1 1 121 121 THR H H 1 8.08 0.015 . 1 . . . . . . . . 4773 1 584 . 1 1 121 121 THR CA C 13 63.9 0.5 . 1 . . . . . . . . 4773 1 585 . 1 1 121 121 THR CB C 13 69.8 0.5 . 1 . . . . . . . . 4773 1 586 . 1 1 121 121 THR C C 13 173.1 0.1 . 1 . . . . . . . . 4773 1 587 . 1 1 122 122 ARG N N 15 125.8 0.2 . 1 . . . . . . . . 4773 1 588 . 1 1 122 122 ARG H H 1 8.45 0.015 . 1 . . . . . . . . 4773 1 589 . 1 1 122 122 ARG CA C 13 54.9 0.5 . 1 . . . . . . . . 4773 1 590 . 1 1 122 122 ARG CB C 13 33.3 0.5 . 1 . . . . . . . . 4773 1 591 . 1 1 122 122 ARG C C 13 175.4 0.1 . 1 . . . . . . . . 4773 1 592 . 1 1 123 123 LEU N N 15 128.1 0.2 . 1 . . . . . . . . 4773 1 593 . 1 1 123 123 LEU H H 1 9.23 0.015 . 1 . . . . . . . . 4773 1 594 . 1 1 123 123 LEU CA C 13 54.3 0.5 . 1 . . . . . . . . 4773 1 595 . 1 1 123 123 LEU CB C 13 44.3 0.5 . 1 . . . . . . . . 4773 1 596 . 1 1 123 123 LEU C C 13 175.0 0.1 . 1 . . . . . . . . 4773 1 597 . 1 1 124 124 GLU N N 15 123.5 0.2 . 1 . . . . . . . . 4773 1 598 . 1 1 124 124 GLU H H 1 8.39 0.015 . 1 . . . . . . . . 4773 1 599 . 1 1 124 124 GLU CA C 13 55.1 0.5 . 1 . . . . . . . . 4773 1 600 . 1 1 124 124 GLU CB C 13 31.8 0.5 . 1 . . . . . . . . 4773 1 601 . 1 1 124 124 GLU C C 13 175.1 0.1 . 1 . . . . . . . . 4773 1 602 . 1 1 125 125 TYR N N 15 124.8 0.2 . 1 . . . . . . . . 4773 1 603 . 1 1 125 125 TYR H H 1 8.96 0.015 . 1 . . . . . . . . 4773 1 604 . 1 1 125 125 TYR CA C 13 57.1 0.5 . 1 . . . . . . . . 4773 1 605 . 1 1 125 125 TYR CB C 13 39.9 0.5 . 1 . . . . . . . . 4773 1 606 . 1 1 125 125 TYR C C 13 175.6 0.1 . 1 . . . . . . . . 4773 1 607 . 1 1 126 126 THR N N 15 117.4 0.2 . 1 . . . . . . . . 4773 1 608 . 1 1 126 126 THR H H 1 8.38 0.015 . 1 . . . . . . . . 4773 1 609 . 1 1 126 126 THR CA C 13 61.0 0.5 . 1 . . . . . . . . 4773 1 610 . 1 1 126 126 THR CB C 13 70.4 0.5 . 1 . . . . . . . . 4773 1 611 . 1 1 126 126 THR C C 13 174.4 0.1 . 1 . . . . . . . . 4773 1 612 . 1 1 127 127 GLY N N 15 112.2 0.2 . 1 . . . . . . . . 4773 1 613 . 1 1 127 127 GLY H H 1 8.11 0.015 . 1 . . . . . . . . 4773 1 614 . 1 1 127 127 GLY CA C 13 45.6 0.5 . 1 . . . . . . . . 4773 1 615 . 1 1 127 127 GLY C C 13 174.1 0.1 . 1 . . . . . . . . 4773 1 616 . 1 1 128 128 ILE N N 15 121.2 0.2 . 1 . . . . . . . . 4773 1 617 . 1 1 128 128 ILE H H 1 7.91 0.015 . 1 . . . . . . . . 4773 1 618 . 1 1 128 128 ILE CA C 13 61.5 0.5 . 1 . . . . . . . . 4773 1 619 . 1 1 128 128 ILE CB C 13 38.6 0.5 . 1 . . . . . . . . 4773 1 620 . 1 1 128 128 ILE C C 13 176.3 0.1 . 1 . . . . . . . . 4773 1 621 . 1 1 129 129 LYS N N 15 126.8 0.2 . 1 . . . . . . . . 4773 1 622 . 1 1 129 129 LYS H H 1 8.39 0.015 . 1 . . . . . . . . 4773 1 623 . 1 1 129 129 LYS CA C 13 56.0 0.5 . 1 . . . . . . . . 4773 1 624 . 1 1 129 129 LYS CB C 13 33.3 0.5 . 1 . . . . . . . . 4773 1 625 . 1 1 129 129 LYS C C 13 178.0 0.1 . 1 . . . . . . . . 4773 1 626 . 1 1 130 130 SER N N 15 118.9 0.2 . 1 . . . . . . . . 4773 1 627 . 1 1 130 130 SER H H 1 8.38 0.015 . 1 . . . . . . . . 4773 1 628 . 1 1 130 130 SER CA C 13 58.4 0.5 . 1 . . . . . . . . 4773 1 629 . 1 1 130 130 SER CB C 13 63.9 0.5 . 1 . . . . . . . . 4773 1 630 . 1 1 130 130 SER C C 13 174.4 0.1 . 1 . . . . . . . . 4773 1 631 . 1 1 131 131 ASP N N 15 123.1 0.2 . 1 . . . . . . . . 4773 1 632 . 1 1 131 131 ASP H H 1 8.30 0.015 . 1 . . . . . . . . 4773 1 633 . 1 1 131 131 ASP CA C 13 54.1 0.5 . 1 . . . . . . . . 4773 1 634 . 1 1 131 131 ASP CB C 13 41.1 0.5 . 1 . . . . . . . . 4773 1 635 . 1 1 131 131 ASP C C 13 176.9 0.1 . 1 . . . . . . . . 4773 1 636 . 1 1 132 132 GLY N N 15 110.4 0.2 . 1 . . . . . . . . 4773 1 637 . 1 1 132 132 GLY H H 1 8.36 0.015 . 1 . . . . . . . . 4773 1 638 . 1 1 132 132 GLY CA C 13 45.6 0.5 . 1 . . . . . . . . 4773 1 639 . 1 1 132 132 GLY C C 13 174.7 0.1 . 1 . . . . . . . . 4773 1 640 . 1 1 133 133 SER N N 15 117.4 0.2 . 1 . . . . . . . . 4773 1 641 . 1 1 133 133 SER H H 1 8.29 0.015 . 1 . . . . . . . . 4773 1 642 . 1 1 133 133 SER CA C 13 58.9 0.5 . 1 . . . . . . . . 4773 1 643 . 1 1 133 133 SER CB C 13 63.9 0.5 . 1 . . . . . . . . 4773 1 644 . 1 1 133 133 SER C C 13 175.2 0.1 . 1 . . . . . . . . 4773 1 645 . 1 1 134 134 GLY N N 15 111.5 0.2 . 1 . . . . . . . . 4773 1 646 . 1 1 134 134 GLY H H 1 8.41 0.015 . 1 . . . . . . . . 4773 1 647 . 1 1 134 134 GLY CA C 13 45.4 0.5 . 1 . . . . . . . . 4773 1 648 . 1 1 134 134 GLY C C 13 174.0 0.1 . 1 . . . . . . . . 4773 1 649 . 1 1 135 135 LYS N N 15 122.1 0.2 . 1 . . . . . . . . 4773 1 650 . 1 1 135 135 LYS H H 1 8.04 0.015 . 1 . . . . . . . . 4773 1 651 . 1 1 135 135 LYS CA C 13 56.1 0.5 . 1 . . . . . . . . 4773 1 652 . 1 1 135 135 LYS CB C 13 33.3 0.5 . 1 . . . . . . . . 4773 1 653 . 1 1 135 135 LYS C C 13 176.3 0.1 . 1 . . . . . . . . 4773 1 654 . 1 1 136 136 ALA N N 15 126.4 0.2 . 1 . . . . . . . . 4773 1 655 . 1 1 136 136 ALA H H 1 8.27 0.015 . 1 . . . . . . . . 4773 1 656 . 1 1 136 136 ALA CA C 13 52.5 0.5 . 1 . . . . . . . . 4773 1 657 . 1 1 136 136 ALA CB C 13 19.4 0.5 . 1 . . . . . . . . 4773 1 658 . 1 1 136 136 ALA C C 13 177.6 0.1 . 1 . . . . . . . . 4773 1 659 . 1 1 137 137 LYS N N 15 121.7 0.2 . 1 . . . . . . . . 4773 1 660 . 1 1 137 137 LYS H H 1 8.21 0.015 . 1 . . . . . . . . 4773 1 661 . 1 1 137 137 LYS CA C 13 56.4 0.5 . 1 . . . . . . . . 4773 1 662 . 1 1 137 137 LYS CB C 13 33.2 0.5 . 1 . . . . . . . . 4773 1 663 . 1 1 137 137 LYS C C 13 176.3 0.1 . 1 . . . . . . . . 4773 1 664 . 1 1 138 138 GLU N N 15 123.5 0.2 . 1 . . . . . . . . 4773 1 665 . 1 1 138 138 GLU H H 1 8.32 0.015 . 1 . . . . . . . . 4773 1 666 . 1 1 138 138 GLU CA C 13 56.4 0.5 . 1 . . . . . . . . 4773 1 667 . 1 1 138 138 GLU CB C 13 30.6 0.5 . 1 . . . . . . . . 4773 1 668 . 1 1 138 138 GLU C C 13 176.1 0.1 . 1 . . . . . . . . 4773 1 669 . 1 1 139 139 VAL N N 15 123.0 0.2 . 1 . . . . . . . . 4773 1 670 . 1 1 139 139 VAL H H 1 8.17 0.015 . 1 . . . . . . . . 4773 1 671 . 1 1 139 139 VAL CA C 13 62.1 0.5 . 1 . . . . . . . . 4773 1 672 . 1 1 139 139 VAL CB C 13 32.8 0.5 . 1 . . . . . . . . 4773 1 673 . 1 1 139 139 VAL C C 13 175.7 0.1 . 1 . . . . . . . . 4773 1 674 . 1 1 140 140 LEU N N 15 128.2 0.2 . 1 . . . . . . . . 4773 1 675 . 1 1 140 140 LEU H H 1 8.26 0.015 . 1 . . . . . . . . 4773 1 676 . 1 1 140 140 LEU CA C 13 55.1 0.5 . 1 . . . . . . . . 4773 1 677 . 1 1 140 140 LEU CB C 13 42.2 0.5 . 1 . . . . . . . . 4773 1 678 . 1 1 140 140 LEU C C 13 176.0 0.1 . 1 . . . . . . . . 4773 1 679 . 1 1 141 141 LYS N N 15 128.6 0.2 . 1 . . . . . . . . 4773 1 680 . 1 1 141 141 LYS H H 1 7.80 0.015 . 1 . . . . . . . . 4773 1 681 . 1 1 141 141 LYS CA C 13 57.5 0.5 . 1 . . . . . . . . 4773 1 682 . 1 1 141 141 LYS CB C 13 34.0 0.5 . 1 . . . . . . . . 4773 1 stop_ save_