data_19940 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19940 _Entry.Title ; Chemical shifts and structural constraints of outer membrane protein A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-24 _Entry.Accession_date 2014-04-24 _Entry.Last_release_date 2014-04-29 _Entry.Original_release_date 2014-04-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ashish Arora . . . 19940 2 Frits Abildgaard . . . 19940 3 John Bushweller . H. . 19940 4 Tomasz Cierpicki . . . 19940 5 Binyong Liang . . . 19940 6 Lukas Tamm . K. . 19940 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19940 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 463 19940 '15N chemical shifts' 143 19940 '1H chemical shifts' 143 19940 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-04-29 2014-04-24 original author . 19940 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1G90 . 19940 PDB 2GE4 . 19940 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19940 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure of outer membrane protein A transmembrane domain by NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 4 _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 334 _Citation.Page_last 338 _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 Ashish Arora . . . 19940 1 2 Frits Abildgaard . . . 19940 1 3 John Bushweller . H. . 19940 1 4 Lukas Tamm . K. . 19940 1 stop_ save_ save_2nd_paper _Citation.Sf_category citations _Citation.Sf_framecode 2nd_paper _Citation.Entry_ID 19940 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16569016 _Citation.Full_citation . _Citation.Title 'Site-directed parallel spin-labeling and paramagnetic relaxation enhancement in structure determination of membrane proteins by solution NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue . _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 4389 _Citation.Page_last 4397 _Citation.Year 2006 _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 binyong liang . . . 19940 2 2 John Bushweller . H. . 19940 2 3 Lukas Tamm . K. . 19940 2 stop_ save_ save_3rd_paper _Citation.Sf_category citations _Citation.Sf_framecode 3rd_paper _Citation.Entry_ID 19940 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16719475 _Citation.Full_citation . _Citation.Title 'Increasing the accuracy of solution NMR structures of membrane proteins by application of residual dipolar couplings. High-resolution structure of outer membrane protein A' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue . _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 6947 _Citation.Page_last 6951 _Citation.Year 2006 _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 Tomasz Cierpicki . . . 19940 3 2 binyong liang . . . 19940 3 3 Lukas Tamm . K. . 19940 3 4 John Bushweller . H. . 19940 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19940 _Assembly.ID 1 _Assembly.Name ompa _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ompa 1 $OmpA A . yes native no no . . . 19940 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 1G90 . . 'solution NMR' . . . 19940 1 yes PDB 2GE4 . . 'solution NMR' . . . 19940 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OmpA _Entity.Sf_category entity _Entity.Sf_framecode OmpA _Entity.Entry_ID 19940 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name OmpA _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 ; APKDNTWYTGAKLGFSQYHD TGFINNNGPTHENQLGAGAF GGYQVNPYVGFEMGYDFLGR MPYKGSVENGAYKAQGVQLT AKLGYPITDDLDIYTRLGGM VFRADTKSNVYGKNHDTGVS PVFAGGVEYAITPEIATRLE YQFTNNIGDAHTIGTRPDNG MLSLGVSYRFGQGEAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 176 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19410 . Escherichia_Coli_tOmpA . . . . . 100.00 177 97.73 100.00 4.03e-122 . . . . 19940 1 2 no PDB 1G90 . "Nmr Solution Structure Of Outer Membrane Protein A Transmembrane Domain: 10 Conformers" . . . . . 99.43 176 100.00 100.00 1.60e-123 . . . . 19940 1 3 no PDB 2GE4 . "High-Resolution Solution Structure Of Outer Membrane Protein A Transmembrane Domain" . . . . . 100.00 177 100.00 100.00 3.25e-124 . . . . 19940 1 4 no DBJ BAA35715 . "outer membrane protein A (3a;II*;G;d) [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 5 no DBJ BAB34464 . "outer membrane protein 3a [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 6 no DBJ BAG76542 . "outer membrane protein OmpA [Escherichia coli SE11]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 7 no DBJ BAI24400 . "outer membrane protein A [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 8 no DBJ BAI29850 . "outer membrane protein A [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 9 no EMBL CAA23588 . "ompA protein [Escherichia coli]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 10 no EMBL CAQ31485 . "outer membrane protein 3a (II*;G;d) [Escherichia coli BL21(DE3)]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 11 no EMBL CAR02310 . "outer membrane protein A (3a;II*;G;d) [Escherichia coli S88]" . . . . . 100.00 346 97.16 100.00 1.51e-121 . . . . 19940 1 12 no EMBL CAR12355 . "outer membrane protein A (3a;II*;G;d) [Escherichia coli UMN026]" . . . . . 100.00 346 97.16 100.00 2.60e-121 . . . . 19940 1 13 no EMBL CAU96868 . "outer membrane protein A (3a;II*;G;d) [Escherichia coli 55989]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 14 no GB AAC74043 . "outer membrane protein A (3a;II*;G;d) [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 15 no GB AAF37887 . "outer membrane protein A [Escherichia coli RS218]" . . . . . 100.00 346 97.16 100.00 1.51e-121 . . . . 19940 1 16 no GB AAG55443 . "outer membrane protein 3a (II*;G;d) [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 17 no GB AAP74759 . "outer membrane protein A precursor [Shigella sonnei]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 18 no GB AAQ96072 . "outer membrane protein II, partial [Escherichia coli]" . . . . . 50.00 157 97.73 100.00 3.80e-53 . . . . 19940 1 19 no REF NP_309068 . "outer membrane protein A [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 20 no REF NP_415477 . "outer membrane protein A (3a;II*;G;d) [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 21 no REF WP_000315442 . "membrane protein, partial [Escherichia coli]" . . . . . 100.00 343 97.73 100.00 1.50e-121 . . . . 19940 1 22 no REF WP_000630860 . "membrane protein, partial [Escherichia coli]" . . . . . 100.00 335 97.73 100.00 2.53e-121 . . . . 19940 1 23 no REF WP_000750416 . "MULTISPECIES: outer membrane protein A [Enterobacteriaceae]" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 24 no SP P0A910 . "RecName: Full=Outer membrane protein A; AltName: Full=Outer membrane protein II*; Flags: Precursor" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 1 25 no SP P0A911 . "RecName: Full=Outer membrane protein A; AltName: Full=Outer membrane protein II*; Flags: Precursor" . . . . . 100.00 346 97.73 100.00 1.77e-121 . . . . 19940 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 . ALA . 19940 1 2 . PRO . 19940 1 3 . LYS . 19940 1 4 . ASP . 19940 1 5 . ASN . 19940 1 6 . THR . 19940 1 7 . TRP . 19940 1 8 . TYR . 19940 1 9 . THR . 19940 1 10 . GLY . 19940 1 11 . ALA . 19940 1 12 . LYS . 19940 1 13 . LEU . 19940 1 14 . GLY . 19940 1 15 . PHE . 19940 1 16 . SER . 19940 1 17 . GLN . 19940 1 18 . TYR . 19940 1 19 . HIS . 19940 1 20 . ASP . 19940 1 21 . THR . 19940 1 22 . GLY . 19940 1 23 . PHE . 19940 1 24 . ILE . 19940 1 25 . ASN . 19940 1 26 . ASN . 19940 1 27 . ASN . 19940 1 28 . GLY . 19940 1 29 . PRO . 19940 1 30 . THR . 19940 1 31 . HIS . 19940 1 32 . GLU . 19940 1 33 . ASN . 19940 1 34 . GLN . 19940 1 35 . LEU . 19940 1 36 . GLY . 19940 1 37 . ALA . 19940 1 38 . GLY . 19940 1 39 . ALA . 19940 1 40 . PHE . 19940 1 41 . GLY . 19940 1 42 . GLY . 19940 1 43 . TYR . 19940 1 44 . GLN . 19940 1 45 . VAL . 19940 1 46 . ASN . 19940 1 47 . PRO . 19940 1 48 . TYR . 19940 1 49 . VAL . 19940 1 50 . GLY . 19940 1 51 . PHE . 19940 1 52 . GLU . 19940 1 53 . MET . 19940 1 54 . GLY . 19940 1 55 . TYR . 19940 1 56 . ASP . 19940 1 57 . PHE . 19940 1 58 . LEU . 19940 1 59 . GLY . 19940 1 60 . ARG . 19940 1 61 . MET . 19940 1 62 . PRO . 19940 1 63 . TYR . 19940 1 64 . LYS . 19940 1 65 . GLY . 19940 1 66 . SER . 19940 1 67 . VAL . 19940 1 68 . GLU . 19940 1 69 . ASN . 19940 1 70 . GLY . 19940 1 71 . ALA . 19940 1 72 . TYR . 19940 1 73 . LYS . 19940 1 74 . ALA . 19940 1 75 . GLN . 19940 1 76 . GLY . 19940 1 77 . VAL . 19940 1 78 . GLN . 19940 1 79 . LEU . 19940 1 80 . THR . 19940 1 81 . ALA . 19940 1 82 . LYS . 19940 1 83 . LEU . 19940 1 84 . GLY . 19940 1 85 . TYR . 19940 1 86 . PRO . 19940 1 87 . ILE . 19940 1 88 . THR . 19940 1 89 . ASP . 19940 1 90 . ASP . 19940 1 91 . LEU . 19940 1 92 . ASP . 19940 1 93 . ILE . 19940 1 94 . TYR . 19940 1 95 . THR . 19940 1 96 . ARG . 19940 1 97 . LEU . 19940 1 98 . GLY . 19940 1 99 . GLY . 19940 1 100 . MET . 19940 1 101 . VAL . 19940 1 102 . PHE . 19940 1 103 . ARG . 19940 1 104 . ALA . 19940 1 105 . ASP . 19940 1 106 . THR . 19940 1 107 . LYS . 19940 1 108 . SER . 19940 1 109 . ASN . 19940 1 110 . VAL . 19940 1 111 . TYR . 19940 1 112 . GLY . 19940 1 113 . LYS . 19940 1 114 . ASN . 19940 1 115 . HIS . 19940 1 116 . ASP . 19940 1 117 . THR . 19940 1 118 . GLY . 19940 1 119 . VAL . 19940 1 120 . SER . 19940 1 121 . PRO . 19940 1 122 . VAL . 19940 1 123 . PHE . 19940 1 124 . ALA . 19940 1 125 . GLY . 19940 1 126 . GLY . 19940 1 127 . VAL . 19940 1 128 . GLU . 19940 1 129 . TYR . 19940 1 130 . ALA . 19940 1 131 . ILE . 19940 1 132 . THR . 19940 1 133 . PRO . 19940 1 134 . GLU . 19940 1 135 . ILE . 19940 1 136 . ALA . 19940 1 137 . THR . 19940 1 138 . ARG . 19940 1 139 . LEU . 19940 1 140 . GLU . 19940 1 141 . TYR . 19940 1 142 . GLN . 19940 1 143 . PHE . 19940 1 144 . THR . 19940 1 145 . ASN . 19940 1 146 . ASN . 19940 1 147 . ILE . 19940 1 148 . GLY . 19940 1 149 . ASP . 19940 1 150 . ALA . 19940 1 151 . HIS . 19940 1 152 . THR . 19940 1 153 . ILE . 19940 1 154 . GLY . 19940 1 155 . THR . 19940 1 156 . ARG . 19940 1 157 . PRO . 19940 1 158 . ASP . 19940 1 159 . ASN . 19940 1 160 . GLY . 19940 1 161 . MET . 19940 1 162 . LEU . 19940 1 163 . SER . 19940 1 164 . LEU . 19940 1 165 . GLY . 19940 1 166 . VAL . 19940 1 167 . SER . 19940 1 168 . TYR . 19940 1 169 . ARG . 19940 1 170 . PHE . 19940 1 171 . GLY . 19940 1 172 . GLN . 19940 1 173 . GLY . 19940 1 174 . GLU . 19940 1 175 . ALA . 19940 1 176 . ALA . 19940 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 . ALA 1 1 19940 1 . PRO 2 2 19940 1 . LYS 3 3 19940 1 . ASP 4 4 19940 1 . ASN 5 5 19940 1 . THR 6 6 19940 1 . TRP 7 7 19940 1 . TYR 8 8 19940 1 . THR 9 9 19940 1 . GLY 10 10 19940 1 . ALA 11 11 19940 1 . LYS 12 12 19940 1 . LEU 13 13 19940 1 . GLY 14 14 19940 1 . PHE 15 15 19940 1 . SER 16 16 19940 1 . GLN 17 17 19940 1 . TYR 18 18 19940 1 . HIS 19 19 19940 1 . ASP 20 20 19940 1 . THR 21 21 19940 1 . GLY 22 22 19940 1 . PHE 23 23 19940 1 . ILE 24 24 19940 1 . ASN 25 25 19940 1 . ASN 26 26 19940 1 . ASN 27 27 19940 1 . GLY 28 28 19940 1 . PRO 29 29 19940 1 . THR 30 30 19940 1 . HIS 31 31 19940 1 . GLU 32 32 19940 1 . ASN 33 33 19940 1 . GLN 34 34 19940 1 . LEU 35 35 19940 1 . GLY 36 36 19940 1 . ALA 37 37 19940 1 . GLY 38 38 19940 1 . ALA 39 39 19940 1 . PHE 40 40 19940 1 . GLY 41 41 19940 1 . GLY 42 42 19940 1 . TYR 43 43 19940 1 . GLN 44 44 19940 1 . VAL 45 45 19940 1 . ASN 46 46 19940 1 . PRO 47 47 19940 1 . TYR 48 48 19940 1 . VAL 49 49 19940 1 . GLY 50 50 19940 1 . PHE 51 51 19940 1 . GLU 52 52 19940 1 . MET 53 53 19940 1 . GLY 54 54 19940 1 . TYR 55 55 19940 1 . ASP 56 56 19940 1 . PHE 57 57 19940 1 . LEU 58 58 19940 1 . GLY 59 59 19940 1 . ARG 60 60 19940 1 . MET 61 61 19940 1 . PRO 62 62 19940 1 . TYR 63 63 19940 1 . LYS 64 64 19940 1 . GLY 65 65 19940 1 . SER 66 66 19940 1 . VAL 67 67 19940 1 . GLU 68 68 19940 1 . ASN 69 69 19940 1 . GLY 70 70 19940 1 . ALA 71 71 19940 1 . TYR 72 72 19940 1 . LYS 73 73 19940 1 . ALA 74 74 19940 1 . GLN 75 75 19940 1 . GLY 76 76 19940 1 . VAL 77 77 19940 1 . GLN 78 78 19940 1 . LEU 79 79 19940 1 . THR 80 80 19940 1 . ALA 81 81 19940 1 . LYS 82 82 19940 1 . LEU 83 83 19940 1 . GLY 84 84 19940 1 . TYR 85 85 19940 1 . PRO 86 86 19940 1 . ILE 87 87 19940 1 . THR 88 88 19940 1 . ASP 89 89 19940 1 . ASP 90 90 19940 1 . LEU 91 91 19940 1 . ASP 92 92 19940 1 . ILE 93 93 19940 1 . TYR 94 94 19940 1 . THR 95 95 19940 1 . ARG 96 96 19940 1 . LEU 97 97 19940 1 . GLY 98 98 19940 1 . GLY 99 99 19940 1 . MET 100 100 19940 1 . VAL 101 101 19940 1 . PHE 102 102 19940 1 . ARG 103 103 19940 1 . ALA 104 104 19940 1 . ASP 105 105 19940 1 . THR 106 106 19940 1 . LYS 107 107 19940 1 . SER 108 108 19940 1 . ASN 109 109 19940 1 . VAL 110 110 19940 1 . TYR 111 111 19940 1 . GLY 112 112 19940 1 . LYS 113 113 19940 1 . ASN 114 114 19940 1 . HIS 115 115 19940 1 . ASP 116 116 19940 1 . THR 117 117 19940 1 . GLY 118 118 19940 1 . VAL 119 119 19940 1 . SER 120 120 19940 1 . PRO 121 121 19940 1 . VAL 122 122 19940 1 . PHE 123 123 19940 1 . ALA 124 124 19940 1 . GLY 125 125 19940 1 . GLY 126 126 19940 1 . VAL 127 127 19940 1 . GLU 128 128 19940 1 . TYR 129 129 19940 1 . ALA 130 130 19940 1 . ILE 131 131 19940 1 . THR 132 132 19940 1 . PRO 133 133 19940 1 . GLU 134 134 19940 1 . ILE 135 135 19940 1 . ALA 136 136 19940 1 . THR 137 137 19940 1 . ARG 138 138 19940 1 . LEU 139 139 19940 1 . GLU 140 140 19940 1 . TYR 141 141 19940 1 . GLN 142 142 19940 1 . PHE 143 143 19940 1 . THR 144 144 19940 1 . ASN 145 145 19940 1 . ASN 146 146 19940 1 . ILE 147 147 19940 1 . GLY 148 148 19940 1 . ASP 149 149 19940 1 . ALA 150 150 19940 1 . HIS 151 151 19940 1 . THR 152 152 19940 1 . ILE 153 153 19940 1 . GLY 154 154 19940 1 . THR 155 155 19940 1 . ARG 156 156 19940 1 . PRO 157 157 19940 1 . ASP 158 158 19940 1 . ASN 159 159 19940 1 . GLY 160 160 19940 1 . MET 161 161 19940 1 . LEU 162 162 19940 1 . SER 163 163 19940 1 . LEU 164 164 19940 1 . GLY 165 165 19940 1 . VAL 166 166 19940 1 . SER 167 167 19940 1 . TYR 168 168 19940 1 . ARG 169 169 19940 1 . PHE 170 170 19940 1 . GLY 171 171 19940 1 . GLN 172 172 19940 1 . GLY 173 173 19940 1 . GLU 174 174 19940 1 . ALA 175 175 19940 1 . ALA 176 176 19940 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 19940 _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 $OmpA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 19940 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 19940 _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 $OmpA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET14b . . . . . . 19940 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19940 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OmpA '[U-13C; U-15N; U-2H]' . . 1 $OmpA . . 1 . . mM . . . . 19940 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 19940 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19940 1 4 NaN3 'natural abundance' . . . . . . 0.01 . . % . . . . 19940 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 19940 _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' 50 . mM 19940 1 pH 6.3 . pH 19940 1 pressure 1 . atm 19940 1 temperature 323 . K 19940 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19940 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19940 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19940 1 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 19940 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19940 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _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 19940 _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 DMX . 750 . . . 19940 1 2 spectrometer_2 Varian INOVA . 600 . . . 19940 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 19940 _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 . . . . . . . . . . . . . . . . . . . . . 19940 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19940 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19940 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19940 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19940 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19940 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19940 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19940 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19940 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19940 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 19940 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 19940 1 3 '3D HNCA' . . . 19940 1 4 '3D HNCACB' . . . 19940 1 5 '3D HN(CO)CA' . . . 19940 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 PRO C C 13 173.955 0.012 . 1 . . . . 2 P C . 19940 1 2 . 1 1 2 2 PRO CA C 13 61.638 0.046 . 1 . . . . 2 P CA . 19940 1 3 . 1 1 2 2 PRO CB C 13 30.310 0.023 . 1 . . . . 2 P CB . 19940 1 4 . 1 1 3 3 LYS H H 1 8.331 0.004 . 1 . . . . 3 K HN . 19940 1 5 . 1 1 3 3 LYS C C 13 175.499 0.012 . 1 . . . . 3 K C . 19940 1 6 . 1 1 3 3 LYS CA C 13 55.980 0.046 . 1 . . . . 3 K CA . 19940 1 7 . 1 1 3 3 LYS CB C 13 32.037 0.023 . 1 . . . . 3 K CB . 19940 1 8 . 1 1 3 3 LYS N N 15 119.892 0.055 . 1 . . . . 3 K N . 19940 1 9 . 1 1 4 4 ASP H H 1 7.871 0.004 . 1 . . . . 4 D HN . 19940 1 10 . 1 1 4 4 ASP C C 13 175.849 0.012 . 1 . . . . 4 D C . 19940 1 11 . 1 1 4 4 ASP CA C 13 55.522 0.046 . 1 . . . . 4 D CA . 19940 1 12 . 1 1 4 4 ASP CB C 13 39.736 0.023 . 1 . . . . 4 D CB . 19940 1 13 . 1 1 4 4 ASP N N 15 121.929 0.055 . 1 . . . . 4 D N . 19940 1 14 . 1 1 5 5 ASN H H 1 8.276 0.004 . 1 . . . . 5 N HN . 19940 1 15 . 1 1 5 5 ASN C C 13 174.137 0.012 . 1 . . . . 5 N C . 19940 1 16 . 1 1 5 5 ASN CA C 13 54.234 0.046 . 1 . . . . 5 N CA . 19940 1 17 . 1 1 5 5 ASN CB C 13 36.704 0.023 . 1 . . . . 5 N CB . 19940 1 18 . 1 1 5 5 ASN N N 15 115.513 0.055 . 1 . . . . 5 N N . 19940 1 19 . 1 1 6 6 THR H H 1 6.807 0.004 . 1 . . . . 6 T HN . 19940 1 20 . 1 1 6 6 THR C C 13 171.538 0.012 . 1 . . . . 6 T C . 19940 1 21 . 1 1 6 6 THR CA C 13 59.945 0.046 . 1 . . . . 6 T CA . 19940 1 22 . 1 1 6 6 THR CB C 13 72.332 0.023 . 1 . . . . 6 T CB . 19940 1 23 . 1 1 6 6 THR N N 15 106.580 0.055 . 1 . . . . 6 T N . 19940 1 24 . 1 1 7 7 TRP H H 1 8.200 0.004 . 1 . . . . 7 W HN . 19940 1 25 . 1 1 7 7 TRP C C 13 176.492 0.012 . 1 . . . . 7 W C . 19940 1 26 . 1 1 7 7 TRP CA C 13 55.493 0.046 . 1 . . . . 7 W CA . 19940 1 27 . 1 1 7 7 TRP CB C 13 32.556 0.023 . 1 . . . . 7 W CB . 19940 1 28 . 1 1 7 7 TRP N N 15 118.858 0.055 . 1 . . . . 7 W N . 19940 1 29 . 1 1 8 8 TYR H H 1 8.769 0.004 . 1 . . . . 8 Y HN . 19940 1 30 . 1 1 8 8 TYR C C 13 174.418 0.012 . 1 . . . . 8 Y C . 19940 1 31 . 1 1 8 8 TYR CA C 13 55.653 0.046 . 1 . . . . 8 Y CA . 19940 1 32 . 1 1 8 8 TYR CB C 13 41.111 0.023 . 1 . . . . 8 Y CB . 19940 1 33 . 1 1 8 8 TYR N N 15 117.024 0.055 . 1 . . . . 8 Y N . 19940 1 34 . 1 1 9 9 THR H H 1 8.889 0.004 . 1 . . . . 9 T HN . 19940 1 35 . 1 1 9 9 THR C C 13 172.706 0.012 . 1 . . . . 9 T C . 19940 1 36 . 1 1 9 9 THR CA C 13 59.618 0.046 . 1 . . . . 9 T CA . 19940 1 37 . 1 1 9 9 THR CB C 13 71.506 0.023 . 1 . . . . 9 T CB . 19940 1 38 . 1 1 9 9 THR N N 15 112.133 0.055 . 1 . . . . 9 T N . 19940 1 39 . 1 1 10 10 GLY H H 1 8.692 0.004 . 1 . . . . 10 G HN . 19940 1 40 . 1 1 10 10 GLY C C 13 170.037 0.012 . 1 . . . . 10 G C . 19940 1 41 . 1 1 10 10 GLY CA C 13 46.122 0.046 . 1 . . . . 10 G CA . 19940 1 42 . 1 1 10 10 GLY N N 15 113.199 0.055 . 1 . . . . 10 G N . 19940 1 43 . 1 1 11 11 ALA H H 1 8.317 0.004 . 1 . . . . 11 A HN . 19940 1 44 . 1 1 11 11 ALA C C 13 174.667 0.012 . 1 . . . . 11 A C . 19940 1 45 . 1 1 11 11 ALA CA C 13 50.089 0.046 . 1 . . . . 11 A CA . 19940 1 46 . 1 1 11 11 ALA CB C 13 22.366 0.023 . 1 . . . . 11 A CB . 19940 1 47 . 1 1 11 11 ALA N N 15 119.242 0.055 . 1 . . . . 11 A N . 19940 1 48 . 1 1 12 12 LYS H H 1 8.959 0.004 . 1 . . . . 12 K HN . 19940 1 49 . 1 1 12 12 LYS C C 13 173.050 0.012 . 1 . . . . 12 K C . 19940 1 50 . 1 1 12 12 LYS CA C 13 53.956 0.046 . 1 . . . . 12 K CA . 19940 1 51 . 1 1 12 12 LYS CB C 13 36.984 0.023 . 1 . . . . 12 K CB . 19940 1 52 . 1 1 12 12 LYS N N 15 116.667 0.055 . 1 . . . . 12 K N . 19940 1 53 . 1 1 13 13 LEU H H 1 8.596 0.004 . 1 . . . . 13 L HN . 19940 1 54 . 1 1 13 13 LEU C C 13 175.287 0.012 . 1 . . . . 13 L C . 19940 1 55 . 1 1 13 13 LEU CA C 13 53.499 0.046 . 1 . . . . 13 L CA . 19940 1 56 . 1 1 13 13 LEU CB C 13 46.158 0.023 . 1 . . . . 13 L CB . 19940 1 57 . 1 1 13 13 LEU N N 15 120.550 0.055 . 1 . . . . 13 L N . 19940 1 58 . 1 1 14 14 GLY H H 1 8.554 0.004 . 1 . . . . 14 G HN . 19940 1 59 . 1 1 14 14 GLY C C 13 171.308 0.012 . 1 . . . . 14 G C . 19940 1 60 . 1 1 14 14 GLY CA C 13 45.842 0.046 . 1 . . . . 14 G CA . 19940 1 61 . 1 1 14 14 GLY N N 15 108.603 0.055 . 1 . . . . 14 G N . 19940 1 62 . 1 1 15 15 PHE H H 1 8.589 0.004 . 1 . . . . 15 F HN . 19940 1 63 . 1 1 15 15 PHE C C 13 174.549 0.012 . 1 . . . . 15 F C . 19940 1 64 . 1 1 15 15 PHE CA C 13 55.900 0.046 . 1 . . . . 15 F CA . 19940 1 65 . 1 1 15 15 PHE CB C 13 41.647 0.023 . 1 . . . . 15 F CB . 19940 1 66 . 1 1 15 15 PHE N N 15 118.314 0.055 . 1 . . . . 15 F N . 19940 1 67 . 1 1 17 17 GLN C C 13 174.906 0.012 . 1 . . . . 17 Q C . 19940 1 68 . 1 1 17 17 GLN CA C 13 54.681 0.046 . 1 . . . . 17 Q CA . 19940 1 69 . 1 1 17 17 GLN CB C 13 31.032 0.023 . 1 . . . . 17 Q CB . 19940 1 70 . 1 1 18 18 TYR H H 1 8.461 0.004 . 1 . . . . 18 Y HN . 19940 1 71 . 1 1 18 18 TYR C C 13 175.244 0.012 . 1 . . . . 18 Y C . 19940 1 72 . 1 1 18 18 TYR CA C 13 57.567 0.046 . 1 . . . . 18 Y CA . 19940 1 73 . 1 1 18 18 TYR CB C 13 39.034 0.023 . 1 . . . . 18 Y CB . 19940 1 74 . 1 1 18 18 TYR N N 15 123.421 0.055 . 1 . . . . 18 Y N . 19940 1 75 . 1 1 19 19 HIS C C 13 173.723 0.012 . 1 . . . . 19 H C . 19940 1 76 . 1 1 19 19 HIS CA C 13 54.875 0.046 . 1 . . . . 19 H CA . 19940 1 77 . 1 1 19 19 HIS CB C 13 30.441 0.023 . 1 . . . . 19 H CB . 19940 1 78 . 1 1 20 20 ASP H H 1 8.302 0.004 . 1 . . . . 20 D HN . 19940 1 79 . 1 1 20 20 ASP C C 13 176.299 0.012 . 1 . . . . 20 D C . 19940 1 80 . 1 1 20 20 ASP CA C 13 53.968 0.046 . 1 . . . . 20 D CA . 19940 1 81 . 1 1 20 20 ASP CB C 13 41.403 0.023 . 1 . . . . 20 D CB . 19940 1 82 . 1 1 20 20 ASP N N 15 122.777 0.055 . 1 . . . . 20 D N . 19940 1 83 . 1 1 21 21 THR H H 1 8.062 0.004 . 1 . . . . 21 T HN . 19940 1 84 . 1 1 21 21 THR C C 13 175.209 0.012 . 1 . . . . 21 T C . 19940 1 85 . 1 1 21 21 THR CA C 13 61.828 0.046 . 1 . . . . 21 T CA . 19940 1 86 . 1 1 21 21 THR CB C 13 69.082 0.023 . 1 . . . . 21 T CB . 19940 1 87 . 1 1 21 21 THR N N 15 114.277 0.055 . 1 . . . . 21 T N . 19940 1 88 . 1 1 22 22 GLY H H 1 8.311 0.004 . 1 . . . . 22 G HN . 19940 1 89 . 1 1 22 22 GLY C C 13 173.901 0.012 . 1 . . . . 22 G C . 19940 1 90 . 1 1 22 22 GLY CA C 13 45.256 0.046 . 1 . . . . 22 G CA . 19940 1 91 . 1 1 22 22 GLY N N 15 110.877 0.055 . 1 . . . . 22 G N . 19940 1 92 . 1 1 23 23 PHE H H 1 7.875 0.004 . 1 . . . . 23 F HN . 19940 1 93 . 1 1 23 23 PHE C C 13 175.488 0.012 . 1 . . . . 23 F C . 19940 1 94 . 1 1 23 23 PHE CA C 13 57.627 0.046 . 1 . . . . 23 F CA . 19940 1 95 . 1 1 23 23 PHE CB C 13 38.849 0.023 . 1 . . . . 23 F CB . 19940 1 96 . 1 1 23 23 PHE N N 15 120.325 0.055 . 1 . . . . 23 F N . 19940 1 97 . 1 1 24 24 ILE H H 1 7.775 0.004 . 1 . . . . 24 I HN . 19940 1 98 . 1 1 24 24 ILE C C 13 175.414 0.012 . 1 . . . . 24 I C . 19940 1 99 . 1 1 24 24 ILE CA C 13 60.689 0.046 . 1 . . . . 24 I CA . 19940 1 100 . 1 1 24 24 ILE CB C 13 37.952 0.023 . 1 . . . . 24 I CB . 19940 1 101 . 1 1 24 24 ILE N N 15 121.405 0.055 . 1 . . . . 24 I N . 19940 1 102 . 1 1 25 25 ASN H H 1 8.146 0.004 . 1 . . . . 25 N HN . 19940 1 103 . 1 1 25 25 ASN C C 13 174.563 0.012 . 1 . . . . 25 N C . 19940 1 104 . 1 1 25 25 ASN CA C 13 52.925 0.046 . 1 . . . . 25 N CA . 19940 1 105 . 1 1 25 25 ASN CB C 13 38.771 0.023 . 1 . . . . 25 N CB . 19940 1 106 . 1 1 25 25 ASN N N 15 122.315 0.055 . 1 . . . . 25 N N . 19940 1 107 . 1 1 26 26 ASN H H 1 8.183 0.004 . 1 . . . . 26 N HN . 19940 1 108 . 1 1 26 26 ASN C C 13 173.889 0.012 . 1 . . . . 26 N C . 19940 1 109 . 1 1 26 26 ASN CA C 13 53.007 0.046 . 1 . . . . 26 N CA . 19940 1 110 . 1 1 26 26 ASN CB C 13 38.694 0.023 . 1 . . . . 26 N CB . 19940 1 111 . 1 1 26 26 ASN N N 15 120.508 0.055 . 1 . . . . 26 N N . 19940 1 112 . 1 1 27 27 ASN H H 1 7.790 0.004 . 1 . . . . 27 N HN . 19940 1 113 . 1 1 27 27 ASN C C 13 169.947 0.012 . 1 . . . . 27 N C . 19940 1 114 . 1 1 27 27 ASN CA C 13 54.645 0.046 . 1 . . . . 27 N CA . 19940 1 115 . 1 1 27 27 ASN CB C 13 40.266 0.023 . 1 . . . . 27 N CB . 19940 1 116 . 1 1 27 27 ASN N N 15 124.556 0.055 . 1 . . . . 27 N N . 19940 1 117 . 1 1 29 29 PRO C C 13 177.221 0.012 . 1 . . . . 29 P C . 19940 1 118 . 1 1 29 29 PRO CA C 13 62.888 0.046 . 1 . . . . 29 P CA . 19940 1 119 . 1 1 29 29 PRO CB C 13 31.240 0.023 . 1 . . . . 29 P CB . 19940 1 120 . 1 1 30 30 THR H H 1 8.001 0.004 . 1 . . . . 30 T HN . 19940 1 121 . 1 1 30 30 THR C C 13 174.300 0.012 . 1 . . . . 30 T C . 19940 1 122 . 1 1 30 30 THR CA C 13 61.582 0.046 . 1 . . . . 30 T CA . 19940 1 123 . 1 1 30 30 THR CB C 13 69.236 0.023 . 1 . . . . 30 T CB . 19940 1 124 . 1 1 30 30 THR N N 15 114.151 0.055 . 1 . . . . 30 T N . 19940 1 125 . 1 1 31 31 HIS H H 1 8.156 0.004 . 1 . . . . 31 H HN . 19940 1 126 . 1 1 31 31 HIS C C 13 174.271 0.012 . 1 . . . . 31 H C . 19940 1 127 . 1 1 31 31 HIS CA C 13 55.246 0.046 . 1 . . . . 31 H CA . 19940 1 128 . 1 1 31 31 HIS CB C 13 29.474 0.023 . 1 . . . . 31 H CB . 19940 1 129 . 1 1 31 31 HIS N N 15 120.795 0.055 . 1 . . . . 31 H N . 19940 1 130 . 1 1 32 32 GLU H H 1 8.269 0.004 . 1 . . . . 32 E HN . 19940 1 131 . 1 1 32 32 GLU C C 13 175.820 0.012 . 1 . . . . 32 E C . 19940 1 132 . 1 1 32 32 GLU CA C 13 55.869 0.046 . 1 . . . . 32 E CA . 19940 1 133 . 1 1 32 32 GLU CB C 13 30.463 0.023 . 1 . . . . 32 E CB . 19940 1 134 . 1 1 32 32 GLU N N 15 121.609 0.055 . 1 . . . . 32 E N . 19940 1 135 . 1 1 33 33 ASN H H 1 8.491 0.004 . 1 . . . . 33 N HN . 19940 1 136 . 1 1 33 33 ASN C C 13 174.649 0.012 . 1 . . . . 33 N C . 19940 1 137 . 1 1 33 33 ASN CA C 13 53.253 0.046 . 1 . . . . 33 N CA . 19940 1 138 . 1 1 33 33 ASN CB C 13 39.569 0.023 . 1 . . . . 33 N CB . 19940 1 139 . 1 1 33 33 ASN N N 15 120.951 0.055 . 1 . . . . 33 N N . 19940 1 140 . 1 1 34 34 GLN H H 1 8.616 0.004 . 1 . . . . 34 Q HN . 19940 1 141 . 1 1 34 34 GLN C C 13 174.541 0.012 . 1 . . . . 34 Q C . 19940 1 142 . 1 1 34 34 GLN CA C 13 54.503 0.046 . 1 . . . . 34 Q CA . 19940 1 143 . 1 1 34 34 GLN CB C 13 31.112 0.023 . 1 . . . . 34 Q CB . 19940 1 144 . 1 1 34 34 GLN N N 15 120.197 0.055 . 1 . . . . 34 Q N . 19940 1 145 . 1 1 35 35 LEU H H 1 8.419 0.004 . 1 . . . . 35 L HN . 19940 1 146 . 1 1 35 35 LEU C C 13 175.915 0.012 . 1 . . . . 35 L C . 19940 1 147 . 1 1 35 35 LEU CA C 13 54.370 0.046 . 1 . . . . 35 L CA . 19940 1 148 . 1 1 35 35 LEU CB C 13 43.276 0.023 . 1 . . . . 35 L CB . 19940 1 149 . 1 1 35 35 LEU N N 15 124.149 0.055 . 1 . . . . 35 L N . 19940 1 150 . 1 1 36 36 GLY H H 1 8.520 0.004 . 1 . . . . 36 G HN . 19940 1 151 . 1 1 36 36 GLY C C 13 171.748 0.012 . 1 . . . . 36 G C . 19940 1 152 . 1 1 36 36 GLY CA C 13 43.652 0.046 . 1 . . . . 36 G CA . 19940 1 153 . 1 1 36 36 GLY N N 15 110.263 0.055 . 1 . . . . 36 G N . 19940 1 154 . 1 1 37 37 ALA H H 1 8.657 0.004 . 1 . . . . 37 A HN . 19940 1 155 . 1 1 37 37 ALA C C 13 175.580 0.012 . 1 . . . . 37 A C . 19940 1 156 . 1 1 37 37 ALA CA C 13 50.792 0.046 . 1 . . . . 37 A CA . 19940 1 157 . 1 1 37 37 ALA CB C 13 23.079 0.023 . 1 . . . . 37 A CB . 19940 1 158 . 1 1 37 37 ALA N N 15 120.759 0.055 . 1 . . . . 37 A N . 19940 1 159 . 1 1 38 38 GLY H H 1 8.344 0.004 . 1 . . . . 38 G HN . 19940 1 160 . 1 1 38 38 GLY C C 13 171.034 0.012 . 1 . . . . 38 G C . 19940 1 161 . 1 1 38 38 GLY CA C 13 46.732 0.046 . 1 . . . . 38 G CA . 19940 1 162 . 1 1 38 38 GLY N N 15 105.297 0.055 . 1 . . . . 38 G N . 19940 1 163 . 1 1 39 39 ALA H H 1 8.880 0.004 . 1 . . . . 39 A HN . 19940 1 164 . 1 1 39 39 ALA C C 13 176.609 0.012 . 1 . . . . 39 A C . 19940 1 165 . 1 1 39 39 ALA CA C 13 49.922 0.046 . 1 . . . . 39 A CA . 19940 1 166 . 1 1 39 39 ALA CB C 13 22.405 0.023 . 1 . . . . 39 A CB . 19940 1 167 . 1 1 39 39 ALA N N 15 120.333 0.055 . 1 . . . . 39 A N . 19940 1 168 . 1 1 40 40 PHE H H 1 8.800 0.004 . 1 . . . . 40 F HN . 19940 1 169 . 1 1 40 40 PHE C C 13 173.347 0.012 . 1 . . . . 40 F C . 19940 1 170 . 1 1 40 40 PHE CA C 13 56.002 0.046 . 1 . . . . 40 F CA . 19940 1 171 . 1 1 40 40 PHE CB C 13 42.102 0.023 . 1 . . . . 40 F CB . 19940 1 172 . 1 1 40 40 PHE N N 15 120.104 0.055 . 1 . . . . 40 F N . 19940 1 173 . 1 1 41 41 GLY H H 1 9.127 0.004 . 1 . . . . 41 G HN . 19940 1 174 . 1 1 41 41 GLY C C 13 170.681 0.012 . 1 . . . . 41 G C . 19940 1 175 . 1 1 41 41 GLY CA C 13 44.953 0.046 . 1 . . . . 41 G CA . 19940 1 176 . 1 1 41 41 GLY N N 15 107.678 0.055 . 1 . . . . 41 G N . 19940 1 177 . 1 1 42 42 GLY H H 1 8.355 0.004 . 1 . . . . 42 G HN . 19940 1 178 . 1 1 42 42 GLY C C 13 169.368 0.012 . 1 . . . . 42 G C . 19940 1 179 . 1 1 42 42 GLY CA C 13 45.856 0.046 . 1 . . . . 42 G CA . 19940 1 180 . 1 1 42 42 GLY N N 15 109.433 0.055 . 1 . . . . 42 G N . 19940 1 181 . 1 1 43 43 TYR H H 1 8.381 0.004 . 1 . . . . 43 Y HN . 19940 1 182 . 1 1 43 43 TYR C C 13 173.713 0.012 . 1 . . . . 43 Y C . 19940 1 183 . 1 1 43 43 TYR CA C 13 55.384 0.046 . 1 . . . . 43 Y CA . 19940 1 184 . 1 1 43 43 TYR CB C 13 42.430 0.023 . 1 . . . . 43 Y CB . 19940 1 185 . 1 1 43 43 TYR N N 15 119.169 0.055 . 1 . . . . 43 Y N . 19940 1 186 . 1 1 44 44 GLN H H 1 8.482 0.004 . 1 . . . . 44 Q HN . 19940 1 187 . 1 1 44 44 GLN C C 13 175.150 0.012 . 1 . . . . 44 Q C . 19940 1 188 . 1 1 44 44 GLN CA C 13 54.631 0.046 . 1 . . . . 44 Q CA . 19940 1 189 . 1 1 44 44 GLN CB C 13 28.203 0.023 . 1 . . . . 44 Q CB . 19940 1 190 . 1 1 44 44 GLN N N 15 130.006 0.055 . 1 . . . . 44 Q N . 19940 1 191 . 1 1 45 45 VAL H H 1 8.786 0.004 . 1 . . . . 45 V HN . 19940 1 192 . 1 1 45 45 VAL C C 13 174.999 0.012 . 1 . . . . 45 V C . 19940 1 193 . 1 1 45 45 VAL CA C 13 64.801 0.046 . 1 . . . . 45 V CA . 19940 1 194 . 1 1 45 45 VAL CB C 13 31.874 0.023 . 1 . . . . 45 V CB . 19940 1 195 . 1 1 45 45 VAL N N 15 128.641 0.055 . 1 . . . . 45 V N . 19940 1 196 . 1 1 46 46 ASN H H 1 8.038 0.004 . 1 . . . . 46 N HN . 19940 1 197 . 1 1 46 46 ASN C C 13 172.384 0.012 . 1 . . . . 46 N C . 19940 1 198 . 1 1 46 46 ASN CA C 13 51.424 0.046 . 1 . . . . 46 N CA . 19940 1 199 . 1 1 46 46 ASN CB C 13 37.285 0.023 . 1 . . . . 46 N CB . 19940 1 200 . 1 1 46 46 ASN N N 15 117.151 0.055 . 1 . . . . 46 N N . 19940 1 201 . 1 1 47 47 PRO C C 13 174.296 0.012 . 1 . . . . 47 P C . 19940 1 202 . 1 1 47 47 PRO CA C 13 65.422 0.046 . 1 . . . . 47 P CA . 19940 1 203 . 1 1 48 48 TYR H H 1 7.564 0.004 . 1 . . . . 48 Y HN . 19940 1 204 . 1 1 48 48 TYR C C 13 176.107 0.012 . 1 . . . . 48 Y C . 19940 1 205 . 1 1 48 48 TYR CA C 13 55.948 0.046 . 1 . . . . 48 Y CA . 19940 1 206 . 1 1 48 48 TYR CB C 13 39.886 0.023 . 1 . . . . 48 Y CB . 19940 1 207 . 1 1 48 48 TYR N N 15 111.181 0.055 . 1 . . . . 48 Y N . 19940 1 208 . 1 1 49 49 VAL H H 1 7.277 0.004 . 1 . . . . 49 V HN . 19940 1 209 . 1 1 49 49 VAL C C 13 173.773 0.012 . 1 . . . . 49 V C . 19940 1 210 . 1 1 49 49 VAL CA C 13 60.546 0.046 . 1 . . . . 49 V CA . 19940 1 211 . 1 1 49 49 VAL CB C 13 34.530 0.023 . 1 . . . . 49 V CB . 19940 1 212 . 1 1 49 49 VAL N N 15 117.337 0.055 . 1 . . . . 49 V N . 19940 1 213 . 1 1 50 50 GLY H H 1 8.796 0.004 . 1 . . . . 50 G HN . 19940 1 214 . 1 1 50 50 GLY C C 13 170.631 0.012 . 1 . . . . 50 G C . 19940 1 215 . 1 1 50 50 GLY CA C 13 44.133 0.046 . 1 . . . . 50 G CA . 19940 1 216 . 1 1 50 50 GLY N N 15 115.384 0.055 . 1 . . . . 50 G N . 19940 1 217 . 1 1 51 51 PHE H H 1 8.753 0.004 . 1 . . . . 51 F HN . 19940 1 218 . 1 1 51 51 PHE C C 13 173.595 0.012 . 1 . . . . 51 F C . 19940 1 219 . 1 1 51 51 PHE CA C 13 56.650 0.046 . 1 . . . . 51 F CA . 19940 1 220 . 1 1 51 51 PHE CB C 13 42.924 0.023 . 1 . . . . 51 F CB . 19940 1 221 . 1 1 51 51 PHE N N 15 117.914 0.055 . 1 . . . . 51 F N . 19940 1 222 . 1 1 52 52 GLU H H 1 9.027 0.004 . 1 . . . . 52 E HN . 19940 1 223 . 1 1 52 52 GLU C C 13 174.815 0.012 . 1 . . . . 52 E C . 19940 1 224 . 1 1 52 52 GLU CA C 13 54.968 0.046 . 1 . . . . 52 E CA . 19940 1 225 . 1 1 52 52 GLU CB C 13 34.066 0.023 . 1 . . . . 52 E CB . 19940 1 226 . 1 1 52 52 GLU N N 15 119.851 0.055 . 1 . . . . 52 E N . 19940 1 227 . 1 1 53 53 MET H H 1 9.339 0.004 . 1 . . . . 53 M HN . 19940 1 228 . 1 1 53 53 MET C C 13 174.782 0.012 . 1 . . . . 53 M C . 19940 1 229 . 1 1 53 53 MET CA C 13 53.326 0.046 . 1 . . . . 53 M CA . 19940 1 230 . 1 1 53 53 MET CB C 13 36.247 0.023 . 1 . . . . 53 M CB . 19940 1 231 . 1 1 53 53 MET N N 15 124.592 0.055 . 1 . . . . 53 M N . 19940 1 232 . 1 1 54 54 GLY H H 1 8.769 0.004 . 1 . . . . 54 G HN . 19940 1 233 . 1 1 54 54 GLY C C 13 170.813 0.012 . 1 . . . . 54 G C . 19940 1 234 . 1 1 54 54 GLY CA C 13 44.892 0.046 . 1 . . . . 54 G CA . 19940 1 235 . 1 1 54 54 GLY N N 15 109.020 0.055 . 1 . . . . 54 G N . 19940 1 236 . 1 1 55 55 TYR H H 1 8.786 0.004 . 1 . . . . 55 Y HN . 19940 1 237 . 1 1 55 55 TYR C C 13 173.539 0.012 . 1 . . . . 55 Y C . 19940 1 238 . 1 1 55 55 TYR CA C 13 56.090 0.046 . 1 . . . . 55 Y CA . 19940 1 239 . 1 1 55 55 TYR CB C 13 41.840 0.023 . 1 . . . . 55 Y CB . 19940 1 240 . 1 1 55 55 TYR N N 15 123.746 0.055 . 1 . . . . 55 Y N . 19940 1 241 . 1 1 56 56 ASP H H 1 8.579 0.004 . 1 . . . . 56 D HN . 19940 1 242 . 1 1 56 56 ASP C C 13 173.984 0.012 . 1 . . . . 56 D C . 19940 1 243 . 1 1 56 56 ASP CA C 13 53.139 0.046 . 1 . . . . 56 D CA . 19940 1 244 . 1 1 56 56 ASP CB C 13 43.172 0.023 . 1 . . . . 56 D CB . 19940 1 245 . 1 1 56 56 ASP N N 15 126.840 0.055 . 1 . . . . 56 D N . 19940 1 246 . 1 1 57 57 PHE H H 1 9.017 0.004 . 1 . . . . 57 F HN . 19940 1 247 . 1 1 57 57 PHE CA C 13 56.463 0.046 . 1 . . . . 57 F CA . 19940 1 248 . 1 1 57 57 PHE CB C 13 40.194 0.023 . 1 . . . . 57 F CB . 19940 1 249 . 1 1 57 57 PHE N N 15 119.936 0.055 . 1 . . . . 57 F N . 19940 1 250 . 1 1 59 59 GLY C C 13 173.980 0.012 . 1 . . . . 59 G C . 19940 1 251 . 1 1 59 59 GLY CA C 13 45.181 0.046 . 1 . . . . 59 G CA . 19940 1 252 . 1 1 60 60 ARG H H 1 7.884 0.004 . 1 . . . . 60 R HN . 19940 1 253 . 1 1 60 60 ARG C C 13 176.160 0.012 . 1 . . . . 60 R C . 19940 1 254 . 1 1 60 60 ARG CA C 13 55.835 0.046 . 1 . . . . 60 R CA . 19940 1 255 . 1 1 60 60 ARG CB C 13 30.188 0.023 . 1 . . . . 60 R CB . 19940 1 256 . 1 1 60 60 ARG N N 15 120.814 0.055 . 1 . . . . 60 R N . 19940 1 257 . 1 1 62 62 PRO C C 13 175.745 0.012 . 1 . . . . 62 P C . 19940 1 258 . 1 1 62 62 PRO CA C 13 62.660 0.046 . 1 . . . . 62 P CA . 19940 1 259 . 1 1 62 62 PRO CB C 13 30.633 0.023 . 1 . . . . 62 P CB . 19940 1 260 . 1 1 63 63 TYR H H 1 7.759 0.004 . 1 . . . . 63 Y HN . 19940 1 261 . 1 1 63 63 TYR C C 13 175.449 0.012 . 1 . . . . 63 Y C . 19940 1 262 . 1 1 63 63 TYR CA C 13 57.543 0.046 . 1 . . . . 63 Y CA . 19940 1 263 . 1 1 63 63 TYR CB C 13 38.078 0.023 . 1 . . . . 63 Y CB . 19940 1 264 . 1 1 63 63 TYR N N 15 119.247 0.055 . 1 . . . . 63 Y N . 19940 1 265 . 1 1 64 64 LYS H H 1 8.104 0.004 . 1 . . . . 64 K HN . 19940 1 266 . 1 1 64 64 LYS C C 13 176.577 0.012 . 1 . . . . 64 K C . 19940 1 267 . 1 1 64 64 LYS CA C 13 55.944 0.046 . 1 . . . . 64 K CA . 19940 1 268 . 1 1 64 64 LYS CB C 13 31.949 0.023 . 1 . . . . 64 K CB . 19940 1 269 . 1 1 64 64 LYS N N 15 123.040 0.055 . 1 . . . . 64 K N . 19940 1 270 . 1 1 65 65 GLY H H 1 7.947 0.004 . 1 . . . . 65 G HN . 19940 1 271 . 1 1 65 65 GLY C C 13 173.940 0.012 . 1 . . . . 65 G C . 19940 1 272 . 1 1 65 65 GLY CA C 13 45.176 0.046 . 1 . . . . 65 G CA . 19940 1 273 . 1 1 65 65 GLY N N 15 109.841 0.055 . 1 . . . . 65 G N . 19940 1 274 . 1 1 66 66 SER H H 1 7.968 0.004 . 1 . . . . 66 S HN . 19940 1 275 . 1 1 66 66 SER C C 13 174.555 0.012 . 1 . . . . 66 S C . 19940 1 276 . 1 1 66 66 SER CA C 13 57.801 0.046 . 1 . . . . 66 S CA . 19940 1 277 . 1 1 66 66 SER CB C 13 63.406 0.023 . 1 . . . . 66 S CB . 19940 1 278 . 1 1 66 66 SER N N 15 115.885 0.055 . 1 . . . . 66 S N . 19940 1 279 . 1 1 67 67 VAL H H 1 7.893 0.004 . 1 . . . . 67 V HN . 19940 1 280 . 1 1 67 67 VAL C C 13 175.807 0.012 . 1 . . . . 67 V C . 19940 1 281 . 1 1 67 67 VAL CA C 13 61.783 0.046 . 1 . . . . 67 V CA . 19940 1 282 . 1 1 67 67 VAL CB C 13 32.016 0.023 . 1 . . . . 67 V CB . 19940 1 283 . 1 1 67 67 VAL N N 15 120.738 0.055 . 1 . . . . 67 V N . 19940 1 284 . 1 1 68 68 GLU H H 1 8.162 0.004 . 1 . . . . 68 E HN . 19940 1 285 . 1 1 68 68 GLU C C 13 175.178 0.012 . 1 . . . . 68 E C . 19940 1 286 . 1 1 68 68 GLU CA C 13 56.182 0.046 . 1 . . . . 68 E CA . 19940 1 287 . 1 1 68 68 GLU CB C 13 29.648 0.023 . 1 . . . . 68 E CB . 19940 1 288 . 1 1 68 68 GLU N N 15 123.719 0.055 . 1 . . . . 68 E N . 19940 1 289 . 1 1 69 69 ASN H H 1 7.791 0.004 . 1 . . . . 69 N HN . 19940 1 290 . 1 1 69 69 ASN C C 13 169.791 0.012 . 1 . . . . 69 N C . 19940 1 291 . 1 1 69 69 ASN CA C 13 54.603 0.046 . 1 . . . . 69 N CA . 19940 1 292 . 1 1 69 69 ASN CB C 13 40.588 0.023 . 1 . . . . 69 N CB . 19940 1 293 . 1 1 69 69 ASN N N 15 125.691 0.055 . 1 . . . . 69 N N . 19940 1 294 . 1 1 70 70 GLY C C 13 173.868 0.012 . 1 . . . . 70 G C . 19940 1 295 . 1 1 70 70 GLY CA C 13 45.284 0.046 . 1 . . . . 70 G CA . 19940 1 296 . 1 1 71 71 ALA H H 1 8.023 0.004 . 1 . . . . 71 A HN . 19940 1 297 . 1 1 71 71 ALA C C 13 176.964 0.012 . 1 . . . . 71 A C . 19940 1 298 . 1 1 71 71 ALA CA C 13 52.045 0.046 . 1 . . . . 71 A CA . 19940 1 299 . 1 1 71 71 ALA CB C 13 19.178 0.023 . 1 . . . . 71 A CB . 19940 1 300 . 1 1 71 71 ALA N N 15 123.406 0.055 . 1 . . . . 71 A N . 19940 1 301 . 1 1 72 72 TYR H H 1 8.023 0.004 . 1 . . . . 72 Y HN . 19940 1 302 . 1 1 72 72 TYR C C 13 174.924 0.012 . 1 . . . . 72 Y C . 19940 1 303 . 1 1 72 72 TYR CA C 13 57.274 0.046 . 1 . . . . 72 Y CA . 19940 1 304 . 1 1 72 72 TYR CB C 13 38.661 0.023 . 1 . . . . 72 Y CB . 19940 1 305 . 1 1 72 72 TYR N N 15 119.865 0.055 . 1 . . . . 72 Y N . 19940 1 306 . 1 1 73 73 LYS H H 1 8.086 0.004 . 1 . . . . 73 K HN . 19940 1 307 . 1 1 73 73 LYS C C 13 174.909 0.012 . 1 . . . . 73 K C . 19940 1 308 . 1 1 73 73 LYS CA C 13 55.486 0.046 . 1 . . . . 73 K CA . 19940 1 309 . 1 1 73 73 LYS CB C 13 33.235 0.023 . 1 . . . . 73 K CB . 19940 1 310 . 1 1 73 73 LYS N N 15 123.632 0.055 . 1 . . . . 73 K N . 19940 1 311 . 1 1 77 77 VAL C C 13 173.855 0.012 . 1 . . . . 77 V C . 19940 1 312 . 1 1 77 77 VAL CA C 13 59.419 0.046 . 1 . . . . 77 V CA . 19940 1 313 . 1 1 77 77 VAL CB C 13 34.329 0.023 . 1 . . . . 77 V CB . 19940 1 314 . 1 1 78 78 GLN H H 1 9.272 0.004 . 1 . . . . 78 Q HN . 19940 1 315 . 1 1 78 78 GLN C C 13 174.068 0.012 . 1 . . . . 78 Q C . 19940 1 316 . 1 1 78 78 GLN CA C 13 52.223 0.046 . 1 . . . . 78 Q CA . 19940 1 317 . 1 1 78 78 GLN CB C 13 33.810 0.023 . 1 . . . . 78 Q CB . 19940 1 318 . 1 1 78 78 GLN N N 15 122.006 0.055 . 1 . . . . 78 Q N . 19940 1 319 . 1 1 79 79 LEU H H 1 8.389 0.004 . 1 . . . . 79 L HN . 19940 1 320 . 1 1 79 79 LEU C C 13 175.342 0.012 . 1 . . . . 79 L C . 19940 1 321 . 1 1 79 79 LEU CA C 13 54.047 0.046 . 1 . . . . 79 L CA . 19940 1 322 . 1 1 79 79 LEU CB C 13 44.654 0.023 . 1 . . . . 79 L CB . 19940 1 323 . 1 1 79 79 LEU N N 15 123.890 0.055 . 1 . . . . 79 L N . 19940 1 324 . 1 1 80 80 THR H H 1 9.058 0.004 . 1 . . . . 80 T HN . 19940 1 325 . 1 1 80 80 THR C C 13 173.350 0.012 . 1 . . . . 80 T C . 19940 1 326 . 1 1 80 80 THR CA C 13 58.886 0.046 . 1 . . . . 80 T CA . 19940 1 327 . 1 1 80 80 THR CB C 13 72.917 0.023 . 1 . . . . 80 T CB . 19940 1 328 . 1 1 80 80 THR N N 15 112.529 0.055 . 1 . . . . 80 T N . 19940 1 329 . 1 1 81 81 ALA H H 1 8.656 0.004 . 1 . . . . 81 A HN . 19940 1 330 . 1 1 81 81 ALA C C 13 174.975 0.012 . 1 . . . . 81 A C . 19940 1 331 . 1 1 81 81 ALA CA C 13 50.385 0.046 . 1 . . . . 81 A CA . 19940 1 332 . 1 1 81 81 ALA CB C 13 19.166 0.023 . 1 . . . . 81 A CB . 19940 1 333 . 1 1 81 81 ALA N N 15 122.467 0.055 . 1 . . . . 81 A N . 19940 1 334 . 1 1 82 82 LYS H H 1 8.820 0.004 . 1 . . . . 82 K HN . 19940 1 335 . 1 1 82 82 LYS C C 13 174.099 0.012 . 1 . . . . 82 K C . 19940 1 336 . 1 1 82 82 LYS CA C 13 54.054 0.046 . 1 . . . . 82 K CA . 19940 1 337 . 1 1 82 82 LYS CB C 13 32.704 0.023 . 1 . . . . 82 K CB . 19940 1 338 . 1 1 82 82 LYS N N 15 125.249 0.055 . 1 . . . . 82 K N . 19940 1 339 . 1 1 83 83 LEU H H 1 8.877 0.004 . 1 . . . . 83 L HN . 19940 1 340 . 1 1 83 83 LEU C C 13 175.667 0.012 . 1 . . . . 83 L C . 19940 1 341 . 1 1 83 83 LEU CA C 13 52.395 0.046 . 1 . . . . 83 L CA . 19940 1 342 . 1 1 83 83 LEU CB C 13 42.460 0.023 . 1 . . . . 83 L CB . 19940 1 343 . 1 1 83 83 LEU N N 15 131.186 0.055 . 1 . . . . 83 L N . 19940 1 344 . 1 1 84 84 GLY H H 1 9.242 0.004 . 1 . . . . 84 G HN . 19940 1 345 . 1 1 84 84 GLY C C 13 170.267 0.012 . 1 . . . . 84 G C . 19940 1 346 . 1 1 84 84 GLY CA C 13 45.164 0.046 . 1 . . . . 84 G CA . 19940 1 347 . 1 1 84 84 GLY N N 15 111.602 0.055 . 1 . . . . 84 G N . 19940 1 348 . 1 1 85 85 TYR H H 1 8.801 0.004 . 1 . . . . 85 Y HN . 19940 1 349 . 1 1 85 85 TYR C C 13 174.065 0.012 . 1 . . . . 85 Y C . 19940 1 350 . 1 1 85 85 TYR CA C 13 54.327 0.046 . 1 . . . . 85 Y CA . 19940 1 351 . 1 1 85 85 TYR CB C 13 43.245 0.023 . 1 . . . . 85 Y CB . 19940 1 352 . 1 1 85 85 TYR N N 15 116.939 0.055 . 1 . . . . 85 Y N . 19940 1 353 . 1 1 86 86 PRO C C 13 175.192 0.012 . 1 . . . . 86 P C . 19940 1 354 . 1 1 86 86 PRO CA C 13 61.198 0.046 . 1 . . . . 86 P CA . 19940 1 355 . 1 1 86 86 PRO CB C 13 29.692 0.023 . 1 . . . . 86 P CB . 19940 1 356 . 1 1 87 87 ILE H H 1 8.458 0.004 . 1 . . . . 87 I HN . 19940 1 357 . 1 1 87 87 ILE C C 13 176.746 0.012 . 1 . . . . 87 I C . 19940 1 358 . 1 1 87 87 ILE CA C 13 62.877 0.046 . 1 . . . . 87 I CA . 19940 1 359 . 1 1 87 87 ILE CB C 13 37.889 0.023 . 1 . . . . 87 I CB . 19940 1 360 . 1 1 87 87 ILE N N 15 128.156 0.055 . 1 . . . . 87 I N . 19940 1 361 . 1 1 88 88 THR H H 1 8.080 0.004 . 1 . . . . 88 T HN . 19940 1 362 . 1 1 88 88 THR C C 13 174.249 0.012 . 1 . . . . 88 T C . 19940 1 363 . 1 1 88 88 THR CA C 13 58.963 0.046 . 1 . . . . 88 T CA . 19940 1 364 . 1 1 88 88 THR CB C 13 71.239 0.023 . 1 . . . . 88 T CB . 19940 1 365 . 1 1 88 88 THR N N 15 108.871 0.055 . 1 . . . . 88 T N . 19940 1 366 . 1 1 89 89 ASP H H 1 8.342 0.004 . 1 . . . . 89 D HN . 19940 1 367 . 1 1 89 89 ASP C C 13 175.795 0.012 . 1 . . . . 89 D C . 19940 1 368 . 1 1 89 89 ASP CA C 13 56.579 0.046 . 1 . . . . 89 D CA . 19940 1 369 . 1 1 89 89 ASP CB C 13 40.077 0.023 . 1 . . . . 89 D CB . 19940 1 370 . 1 1 89 89 ASP N N 15 117.312 0.055 . 1 . . . . 89 D N . 19940 1 371 . 1 1 90 90 ASP H H 1 7.781 0.004 . 1 . . . . 90 D HN . 19940 1 372 . 1 1 90 90 ASP C C 13 173.922 0.012 . 1 . . . . 90 D C . 19940 1 373 . 1 1 90 90 ASP CA C 13 53.443 0.046 . 1 . . . . 90 D CA . 19940 1 374 . 1 1 90 90 ASP CB C 13 42.626 0.023 . 1 . . . . 90 D CB . 19940 1 375 . 1 1 90 90 ASP N N 15 113.538 0.055 . 1 . . . . 90 D N . 19940 1 376 . 1 1 91 91 LEU H H 1 7.372 0.004 . 1 . . . . 91 L HN . 19940 1 377 . 1 1 91 91 LEU C C 13 174.037 0.012 . 1 . . . . 91 L C . 19940 1 378 . 1 1 91 91 LEU CA C 13 54.061 0.046 . 1 . . . . 91 L CA . 19940 1 379 . 1 1 91 91 LEU CB C 13 45.102 0.023 . 1 . . . . 91 L CB . 19940 1 380 . 1 1 91 91 LEU N N 15 124.508 0.055 . 1 . . . . 91 L N . 19940 1 381 . 1 1 92 92 ASP H H 1 8.990 0.004 . 1 . . . . 92 D HN . 19940 1 382 . 1 1 92 92 ASP C C 13 176.382 0.012 . 1 . . . . 92 D C . 19940 1 383 . 1 1 92 92 ASP CA C 13 52.857 0.046 . 1 . . . . 92 D CA . 19940 1 384 . 1 1 92 92 ASP CB C 13 44.200 0.023 . 1 . . . . 92 D CB . 19940 1 385 . 1 1 92 92 ASP N N 15 124.036 0.055 . 1 . . . . 92 D N . 19940 1 386 . 1 1 93 93 ILE H H 1 8.263 0.004 . 1 . . . . 93 I HN . 19940 1 387 . 1 1 93 93 ILE C C 13 173.755 0.012 . 1 . . . . 93 I C . 19940 1 388 . 1 1 93 93 ILE CA C 13 59.459 0.046 . 1 . . . . 93 I CA . 19940 1 389 . 1 1 93 93 ILE CB C 13 39.565 0.023 . 1 . . . . 93 I CB . 19940 1 390 . 1 1 93 93 ILE N N 15 119.989 0.055 . 1 . . . . 93 I N . 19940 1 391 . 1 1 94 94 TYR H H 1 8.716 0.004 . 1 . . . . 94 Y HN . 19940 1 392 . 1 1 94 94 TYR C C 13 172.450 0.012 . 1 . . . . 94 Y C . 19940 1 393 . 1 1 94 94 TYR CA C 13 56.469 0.046 . 1 . . . . 94 Y CA . 19940 1 394 . 1 1 94 94 TYR CB C 13 41.657 0.023 . 1 . . . . 94 Y CB . 19940 1 395 . 1 1 94 94 TYR N N 15 122.140 0.055 . 1 . . . . 94 Y N . 19940 1 396 . 1 1 95 95 THR H H 1 9.268 0.004 . 1 . . . . 95 T HN . 19940 1 397 . 1 1 95 95 THR C C 13 173.956 0.012 . 1 . . . . 95 T C . 19940 1 398 . 1 1 95 95 THR CA C 13 58.419 0.046 . 1 . . . . 95 T CA . 19940 1 399 . 1 1 95 95 THR CB C 13 71.827 0.023 . 1 . . . . 95 T CB . 19940 1 400 . 1 1 95 95 THR N N 15 111.256 0.055 . 1 . . . . 95 T N . 19940 1 401 . 1 1 96 96 ARG H H 1 8.683 0.004 . 1 . . . . 96 R HN . 19940 1 402 . 1 1 96 96 ARG C C 13 175.161 0.012 . 1 . . . . 96 R C . 19940 1 403 . 1 1 96 96 ARG CA C 13 54.131 0.046 . 1 . . . . 96 R CA . 19940 1 404 . 1 1 96 96 ARG CB C 13 32.322 0.023 . 1 . . . . 96 R CB . 19940 1 405 . 1 1 96 96 ARG N N 15 120.756 0.055 . 1 . . . . 96 R N . 19940 1 406 . 1 1 97 97 LEU H H 1 8.495 0.004 . 1 . . . . 97 L HN . 19940 1 407 . 1 1 97 97 LEU C C 13 175.835 0.012 . 1 . . . . 97 L C . 19940 1 408 . 1 1 97 97 LEU CA C 13 53.447 0.046 . 1 . . . . 97 L CA . 19940 1 409 . 1 1 97 97 LEU CB C 13 45.375 0.023 . 1 . . . . 97 L CB . 19940 1 410 . 1 1 97 97 LEU N N 15 119.913 0.055 . 1 . . . . 97 L N . 19940 1 411 . 1 1 98 98 GLY H H 1 8.174 0.004 . 1 . . . . 98 G HN . 19940 1 412 . 1 1 98 98 GLY C C 13 171.313 0.012 . 1 . . . . 98 G C . 19940 1 413 . 1 1 98 98 GLY CA C 13 46.486 0.046 . 1 . . . . 98 G CA . 19940 1 414 . 1 1 98 98 GLY N N 15 109.092 0.055 . 1 . . . . 98 G N . 19940 1 415 . 1 1 99 99 GLY H H 1 8.278 0.004 . 1 . . . . 99 G HN . 19940 1 416 . 1 1 99 99 GLY C C 13 169.620 0.012 . 1 . . . . 99 G C . 19940 1 417 . 1 1 99 99 GLY CA C 13 44.214 0.046 . 1 . . . . 99 G CA . 19940 1 418 . 1 1 99 99 GLY N N 15 109.801 0.055 . 1 . . . . 99 G N . 19940 1 419 . 1 1 100 100 MET H H 1 9.018 0.004 . 1 . . . . 100 M HN . 19940 1 420 . 1 1 100 100 MET C C 13 174.048 0.012 . 1 . . . . 100 M C . 19940 1 421 . 1 1 100 100 MET CA C 13 53.507 0.046 . 1 . . . . 100 M CA . 19940 1 422 . 1 1 100 100 MET CB C 13 36.492 0.023 . 1 . . . . 100 M CB . 19940 1 423 . 1 1 100 100 MET N N 15 120.848 0.055 . 1 . . . . 100 M N . 19940 1 424 . 1 1 101 101 VAL H H 1 8.896 0.004 . 1 . . . . 101 V HN . 19940 1 425 . 1 1 101 101 VAL C C 13 174.591 0.012 . 1 . . . . 101 V C . 19940 1 426 . 1 1 101 101 VAL CA C 13 59.695 0.046 . 1 . . . . 101 V CA . 19940 1 427 . 1 1 101 101 VAL CB C 13 32.661 0.023 . 1 . . . . 101 V CB . 19940 1 428 . 1 1 101 101 VAL N N 15 125.135 0.055 . 1 . . . . 101 V N . 19940 1 429 . 1 1 102 102 PHE H H 1 8.547 0.004 . 1 . . . . 102 F HN . 19940 1 430 . 1 1 102 102 PHE C C 13 174.594 0.012 . 1 . . . . 102 F C . 19940 1 431 . 1 1 102 102 PHE CA C 13 56.401 0.046 . 1 . . . . 102 F CA . 19940 1 432 . 1 1 102 102 PHE CB C 13 41.355 0.023 . 1 . . . . 102 F CB . 19940 1 433 . 1 1 102 102 PHE N N 15 124.120 0.055 . 1 . . . . 102 F N . 19940 1 434 . 1 1 103 103 ARG H H 1 8.730 0.004 . 1 . . . . 103 R HN . 19940 1 435 . 1 1 103 103 ARG C C 13 175.495 0.012 . 1 . . . . 103 R C . 19940 1 436 . 1 1 103 103 ARG CA C 13 55.032 0.046 . 1 . . . . 103 R CA . 19940 1 437 . 1 1 103 103 ARG CB C 13 31.823 0.023 . 1 . . . . 103 R CB . 19940 1 438 . 1 1 103 103 ARG N N 15 120.515 0.055 . 1 . . . . 103 R N . 19940 1 439 . 1 1 104 104 ALA H H 1 8.805 0.004 . 1 . . . . 104 A HN . 19940 1 440 . 1 1 104 104 ALA C C 13 176.528 0.012 . 1 . . . . 104 A C . 19940 1 441 . 1 1 104 104 ALA CA C 13 51.292 0.046 . 1 . . . . 104 A CA . 19940 1 442 . 1 1 104 104 ALA CB C 13 20.165 0.023 . 1 . . . . 104 A CB . 19940 1 443 . 1 1 104 104 ALA N N 15 128.271 0.055 . 1 . . . . 104 A N . 19940 1 444 . 1 1 105 105 ASP H H 1 8.362 0.004 . 1 . . . . 105 D HN . 19940 1 445 . 1 1 105 105 ASP C C 13 176.265 0.012 . 1 . . . . 105 D C . 19940 1 446 . 1 1 105 105 ASP CA C 13 53.940 0.046 . 1 . . . . 105 D CA . 19940 1 447 . 1 1 105 105 ASP CB C 13 41.526 0.023 . 1 . . . . 105 D CB . 19940 1 448 . 1 1 105 105 ASP N N 15 121.705 0.055 . 1 . . . . 105 D N . 19940 1 449 . 1 1 106 106 THR H H 1 8.023 0.004 . 1 . . . . 106 T HN . 19940 1 450 . 1 1 106 106 THR C C 13 174.737 0.012 . 1 . . . . 106 T C . 19940 1 451 . 1 1 106 106 THR CA C 13 61.369 0.046 . 1 . . . . 106 T CA . 19940 1 452 . 1 1 106 106 THR CB C 13 69.389 0.023 . 1 . . . . 106 T CB . 19940 1 453 . 1 1 106 106 THR N N 15 114.899 0.055 . 1 . . . . 106 T N . 19940 1 454 . 1 1 107 107 LYS H H 1 8.185 0.004 . 1 . . . . 107 K HN . 19940 1 455 . 1 1 107 107 LYS C C 13 176.685 0.012 . 1 . . . . 107 K C . 19940 1 456 . 1 1 107 107 LYS CA C 13 56.350 0.046 . 1 . . . . 107 K CA . 19940 1 457 . 1 1 107 107 LYS CB C 13 31.930 0.023 . 1 . . . . 107 K CB . 19940 1 458 . 1 1 107 107 LYS N N 15 122.635 0.055 . 1 . . . . 107 K N . 19940 1 459 . 1 1 108 108 SER H H 1 7.985 0.004 . 1 . . . . 108 S HN . 19940 1 460 . 1 1 108 108 SER C C 13 174.489 0.012 . 1 . . . . 108 S C . 19940 1 461 . 1 1 108 108 SER CA C 13 57.947 0.046 . 1 . . . . 108 S CA . 19940 1 462 . 1 1 108 108 SER CB C 13 63.310 0.023 . 1 . . . . 108 S CB . 19940 1 463 . 1 1 108 108 SER N N 15 115.963 0.055 . 1 . . . . 108 S N . 19940 1 464 . 1 1 109 109 ASN C C 13 175.421 0.012 . 1 . . . . 109 N C . 19940 1 465 . 1 1 109 109 ASN CA C 13 53.322 0.046 . 1 . . . . 109 N CA . 19940 1 466 . 1 1 109 109 ASN CB C 13 38.272 0.023 . 1 . . . . 109 N CB . 19940 1 467 . 1 1 110 110 VAL H H 1 7.787 0.004 . 1 . . . . 110 V HN . 19940 1 468 . 1 1 110 110 VAL C C 13 175.940 0.012 . 1 . . . . 110 V C . 19940 1 469 . 1 1 110 110 VAL CA C 13 62.676 0.046 . 1 . . . . 110 V CA . 19940 1 470 . 1 1 110 110 VAL CB C 13 31.612 0.023 . 1 . . . . 110 V CB . 19940 1 471 . 1 1 110 110 VAL N N 15 119.272 0.055 . 1 . . . . 110 V N . 19940 1 472 . 1 1 111 111 TYR H H 1 7.858 0.004 . 1 . . . . 111 Y HN . 19940 1 473 . 1 1 111 111 TYR C C 13 176.313 0.012 . 1 . . . . 111 Y C . 19940 1 474 . 1 1 111 111 TYR CA C 13 57.776 0.046 . 1 . . . . 111 Y CA . 19940 1 475 . 1 1 111 111 TYR CB C 13 37.877 0.023 . 1 . . . . 111 Y CB . 19940 1 476 . 1 1 111 111 TYR N N 15 121.392 0.055 . 1 . . . . 111 Y N . 19940 1 477 . 1 1 112 112 GLY H H 1 7.931 0.004 . 1 . . . . 112 G HN . 19940 1 478 . 1 1 112 112 GLY C C 13 173.587 0.012 . 1 . . . . 112 G C . 19940 1 479 . 1 1 112 112 GLY CA C 13 45.224 0.046 . 1 . . . . 112 G CA . 19940 1 480 . 1 1 112 112 GLY N N 15 110.361 0.055 . 1 . . . . 112 G N . 19940 1 481 . 1 1 113 113 LYS H H 1 7.851 0.004 . 1 . . . . 113 K HN . 19940 1 482 . 1 1 113 113 LYS C C 13 175.332 0.012 . 1 . . . . 113 K C . 19940 1 483 . 1 1 113 113 LYS CA C 13 55.630 0.046 . 1 . . . . 113 K CA . 19940 1 484 . 1 1 113 113 LYS CB C 13 32.453 0.023 . 1 . . . . 113 K CB . 19940 1 485 . 1 1 113 113 LYS N N 15 121.020 0.055 . 1 . . . . 113 K N . 19940 1 486 . 1 1 114 114 ASN H H 1 7.913 0.004 . 1 . . . . 114 N HN . 19940 1 487 . 1 1 114 114 ASN C C 13 169.890 0.012 . 1 . . . . 114 N C . 19940 1 488 . 1 1 114 114 ASN CA C 13 54.517 0.046 . 1 . . . . 114 N CA . 19940 1 489 . 1 1 114 114 ASN CB C 13 40.278 0.023 . 1 . . . . 114 N CB . 19940 1 490 . 1 1 114 114 ASN N N 15 126.096 0.055 . 1 . . . . 114 N N . 19940 1 491 . 1 1 116 116 ASP C C 13 175.784 0.012 . 1 . . . . 116 D C . 19940 1 492 . 1 1 116 116 ASP CA C 13 54.022 0.046 . 1 . . . . 116 D CA . 19940 1 493 . 1 1 116 116 ASP CB C 13 41.630 0.023 . 1 . . . . 116 D CB . 19940 1 494 . 1 1 117 117 THR H H 1 8.057 0.004 . 1 . . . . 117 T HN . 19940 1 495 . 1 1 117 117 THR C C 13 174.258 0.012 . 1 . . . . 117 T C . 19940 1 496 . 1 1 117 117 THR CA C 13 61.299 0.046 . 1 . . . . 117 T CA . 19940 1 497 . 1 1 117 117 THR CB C 13 70.118 0.023 . 1 . . . . 117 T CB . 19940 1 498 . 1 1 117 117 THR N N 15 116.032 0.055 . 1 . . . . 117 T N . 19940 1 499 . 1 1 118 118 GLY H H 1 7.983 0.004 . 1 . . . . 118 G HN . 19940 1 500 . 1 1 118 118 GLY C C 13 171.764 0.012 . 1 . . . . 118 G C . 19940 1 501 . 1 1 118 118 GLY CA C 13 44.806 0.046 . 1 . . . . 118 G CA . 19940 1 502 . 1 1 118 118 GLY N N 15 111.314 0.055 . 1 . . . . 118 G N . 19940 1 503 . 1 1 119 119 VAL H H 1 8.046 0.004 . 1 . . . . 119 V HN . 19940 1 504 . 1 1 119 119 VAL C C 13 175.261 0.012 . 1 . . . . 119 V C . 19940 1 505 . 1 1 119 119 VAL CA C 13 59.971 0.046 . 1 . . . . 119 V CA . 19940 1 506 . 1 1 119 119 VAL CB C 13 33.650 0.023 . 1 . . . . 119 V CB . 19940 1 507 . 1 1 119 119 VAL N N 15 118.896 0.055 . 1 . . . . 119 V N . 19940 1 508 . 1 1 121 121 PRO C C 13 174.765 0.012 . 1 . . . . 121 P C . 19940 1 509 . 1 1 121 121 PRO CA C 13 62.797 0.046 . 1 . . . . 121 P CA . 19940 1 510 . 1 1 121 121 PRO CB C 13 31.881 0.023 . 1 . . . . 121 P CB . 19940 1 511 . 1 1 122 122 VAL H H 1 7.892 0.004 . 1 . . . . 122 V HN . 19940 1 512 . 1 1 122 122 VAL C C 13 172.221 0.012 . 1 . . . . 122 V C . 19940 1 513 . 1 1 122 122 VAL CA C 13 60.314 0.046 . 1 . . . . 122 V CA . 19940 1 514 . 1 1 122 122 VAL CB C 13 34.408 0.023 . 1 . . . . 122 V CB . 19940 1 515 . 1 1 122 122 VAL N N 15 122.746 0.055 . 1 . . . . 122 V N . 19940 1 516 . 1 1 123 123 PHE C C 13 173.942 0.012 . 1 . . . . 123 F C . 19940 1 517 . 1 1 123 123 PHE CA C 13 54.781 0.046 . 1 . . . . 123 F CA . 19940 1 518 . 1 1 123 123 PHE CB C 13 42.867 0.023 . 1 . . . . 123 F CB . 19940 1 519 . 1 1 124 124 ALA H H 1 9.022 0.004 . 1 . . . . 124 A HN . 19940 1 520 . 1 1 124 124 ALA C C 13 176.315 0.012 . 1 . . . . 124 A C . 19940 1 521 . 1 1 124 124 ALA CA C 13 49.894 0.046 . 1 . . . . 124 A CA . 19940 1 522 . 1 1 124 124 ALA CB C 13 22.383 0.023 . 1 . . . . 124 A CB . 19940 1 523 . 1 1 124 124 ALA N N 15 125.477 0.055 . 1 . . . . 124 A N . 19940 1 524 . 1 1 125 125 GLY H H 1 8.358 0.004 . 1 . . . . 125 G HN . 19940 1 525 . 1 1 125 125 GLY C C 13 170.882 0.012 . 1 . . . . 125 G C . 19940 1 526 . 1 1 125 125 GLY CA C 13 44.394 0.046 . 1 . . . . 125 G CA . 19940 1 527 . 1 1 125 125 GLY N N 15 107.000 0.055 . 1 . . . . 125 G N . 19940 1 528 . 1 1 126 126 GLY H H 1 8.051 0.004 . 1 . . . . 126 G HN . 19940 1 529 . 1 1 126 126 GLY C C 13 170.170 0.012 . 1 . . . . 126 G C . 19940 1 530 . 1 1 126 126 GLY CA C 13 45.879 0.046 . 1 . . . . 126 G CA . 19940 1 531 . 1 1 126 126 GLY N N 15 109.824 0.055 . 1 . . . . 126 G N . 19940 1 532 . 1 1 127 127 VAL H H 1 8.296 0.004 . 1 . . . . 127 V HN . 19940 1 533 . 1 1 127 127 VAL C C 13 174.592 0.012 . 1 . . . . 127 V C . 19940 1 534 . 1 1 127 127 VAL CA C 13 57.983 0.046 . 1 . . . . 127 V CA . 19940 1 535 . 1 1 127 127 VAL CB C 13 34.636 0.023 . 1 . . . . 127 V CB . 19940 1 536 . 1 1 127 127 VAL N N 15 111.822 0.055 . 1 . . . . 127 V N . 19940 1 537 . 1 1 128 128 GLU H H 1 8.916 0.004 . 1 . . . . 128 E HN . 19940 1 538 . 1 1 128 128 GLU C C 13 173.601 0.012 . 1 . . . . 128 E C . 19940 1 539 . 1 1 128 128 GLU CA C 13 55.141 0.046 . 1 . . . . 128 E CA . 19940 1 540 . 1 1 128 128 GLU CB C 13 32.977 0.023 . 1 . . . . 128 E CB . 19940 1 541 . 1 1 128 128 GLU N N 15 123.089 0.055 . 1 . . . . 128 E N . 19940 1 542 . 1 1 129 129 TYR H H 1 9.406 0.004 . 1 . . . . 129 Y HN . 19940 1 543 . 1 1 129 129 TYR C C 13 173.722 0.012 . 1 . . . . 129 Y C . 19940 1 544 . 1 1 129 129 TYR CA C 13 54.921 0.046 . 1 . . . . 129 Y CA . 19940 1 545 . 1 1 129 129 TYR CB C 13 42.282 0.023 . 1 . . . . 129 Y CB . 19940 1 546 . 1 1 129 129 TYR N N 15 130.126 0.055 . 1 . . . . 129 Y N . 19940 1 547 . 1 1 130 130 ALA H H 1 8.316 0.004 . 1 . . . . 130 A HN . 19940 1 548 . 1 1 130 130 ALA C C 13 174.325 0.012 . 1 . . . . 130 A C . 19940 1 549 . 1 1 130 130 ALA CA C 13 51.149 0.046 . 1 . . . . 130 A CA . 19940 1 550 . 1 1 130 130 ALA CB C 13 17.004 0.023 . 1 . . . . 130 A CB . 19940 1 551 . 1 1 130 130 ALA N N 15 133.123 0.055 . 1 . . . . 130 A N . 19940 1 552 . 1 1 131 131 ILE H H 1 8.058 0.004 . 1 . . . . 131 I HN . 19940 1 553 . 1 1 131 131 ILE C C 13 176.700 0.012 . 1 . . . . 131 I C . 19940 1 554 . 1 1 131 131 ILE CA C 13 63.501 0.046 . 1 . . . . 131 I CA . 19940 1 555 . 1 1 131 131 ILE CB C 13 38.176 0.023 . 1 . . . . 131 I CB . 19940 1 556 . 1 1 131 131 ILE N N 15 126.543 0.055 . 1 . . . . 131 I N . 19940 1 557 . 1 1 132 132 THR H H 1 8.154 0.004 . 1 . . . . 132 T HN . 19940 1 558 . 1 1 132 132 THR C C 13 172.180 0.012 . 1 . . . . 132 T C . 19940 1 559 . 1 1 132 132 THR CA C 13 58.288 0.046 . 1 . . . . 132 T CA . 19940 1 560 . 1 1 132 132 THR CB C 13 68.782 0.023 . 1 . . . . 132 T CB . 19940 1 561 . 1 1 132 132 THR N N 15 111.002 0.055 . 1 . . . . 132 T N . 19940 1 562 . 1 1 133 133 PRO C C 13 177.276 0.012 . 1 . . . . 133 P C . 19940 1 563 . 1 1 133 133 PRO CA C 13 64.823 0.046 . 1 . . . . 133 P CA . 19940 1 564 . 1 1 133 133 PRO CB C 13 30.654 0.023 . 1 . . . . 133 P CB . 19940 1 565 . 1 1 134 134 GLU H H 1 7.320 0.004 . 1 . . . . 134 E HN . 19940 1 566 . 1 1 134 134 GLU C C 13 174.366 0.012 . 1 . . . . 134 E C . 19940 1 567 . 1 1 134 134 GLU CA C 13 57.368 0.046 . 1 . . . . 134 E CA . 19940 1 568 . 1 1 134 134 GLU CB C 13 30.456 0.023 . 1 . . . . 134 E CB . 19940 1 569 . 1 1 134 134 GLU N N 15 110.590 0.055 . 1 . . . . 134 E N . 19940 1 570 . 1 1 135 135 ILE H H 1 7.172 0.004 . 1 . . . . 135 I HN . 19940 1 571 . 1 1 135 135 ILE C C 13 173.792 0.012 . 1 . . . . 135 I C . 19940 1 572 . 1 1 135 135 ILE CA C 13 59.399 0.046 . 1 . . . . 135 I CA . 19940 1 573 . 1 1 135 135 ILE CB C 13 38.543 0.023 . 1 . . . . 135 I CB . 19940 1 574 . 1 1 135 135 ILE N N 15 118.706 0.055 . 1 . . . . 135 I N . 19940 1 575 . 1 1 136 136 ALA H H 1 8.580 0.004 . 1 . . . . 136 A HN . 19940 1 576 . 1 1 136 136 ALA C C 13 176.607 0.012 . 1 . . . . 136 A C . 19940 1 577 . 1 1 136 136 ALA CA C 13 49.106 0.046 . 1 . . . . 136 A CA . 19940 1 578 . 1 1 136 136 ALA CB C 13 21.586 0.023 . 1 . . . . 136 A CB . 19940 1 579 . 1 1 136 136 ALA N N 15 127.496 0.055 . 1 . . . . 136 A N . 19940 1 580 . 1 1 137 137 THR H H 1 9.107 0.004 . 1 . . . . 137 T HN . 19940 1 581 . 1 1 137 137 THR C C 13 172.493 0.012 . 1 . . . . 137 T C . 19940 1 582 . 1 1 137 137 THR CA C 13 58.921 0.046 . 1 . . . . 137 T CA . 19940 1 583 . 1 1 137 137 THR CB C 13 70.916 0.023 . 1 . . . . 137 T CB . 19940 1 584 . 1 1 137 137 THR N N 15 114.862 0.055 . 1 . . . . 137 T N . 19940 1 585 . 1 1 138 138 ARG H H 1 9.146 0.004 . 1 . . . . 138 R HN . 19940 1 586 . 1 1 138 138 ARG C C 13 173.605 0.012 . 1 . . . . 138 R C . 19940 1 587 . 1 1 138 138 ARG CA C 13 53.051 0.046 . 1 . . . . 138 R CA . 19940 1 588 . 1 1 138 138 ARG CB C 13 33.062 0.023 . 1 . . . . 138 R CB . 19940 1 589 . 1 1 138 138 ARG N N 15 123.234 0.055 . 1 . . . . 138 R N . 19940 1 590 . 1 1 139 139 LEU H H 1 8.419 0.004 . 1 . . . . 139 L HN . 19940 1 591 . 1 1 139 139 LEU C C 13 174.532 0.012 . 1 . . . . 139 L C . 19940 1 592 . 1 1 139 139 LEU CA C 13 53.586 0.046 . 1 . . . . 139 L CA . 19940 1 593 . 1 1 139 139 LEU CB C 13 44.764 0.023 . 1 . . . . 139 L CB . 19940 1 594 . 1 1 139 139 LEU N N 15 124.515 0.055 . 1 . . . . 139 L N . 19940 1 595 . 1 1 140 140 GLU H H 1 8.710 0.004 . 1 . . . . 140 E HN . 19940 1 596 . 1 1 140 140 GLU C C 13 173.420 0.012 . 1 . . . . 140 E C . 19940 1 597 . 1 1 140 140 GLU CA C 13 54.139 0.046 . 1 . . . . 140 E CA . 19940 1 598 . 1 1 140 140 GLU CB C 13 33.832 0.023 . 1 . . . . 140 E CB . 19940 1 599 . 1 1 140 140 GLU N N 15 121.948 0.055 . 1 . . . . 140 E N . 19940 1 600 . 1 1 141 141 TYR H H 1 8.809 0.004 . 1 . . . . 141 Y HN . 19940 1 601 . 1 1 141 141 TYR C C 13 173.731 0.012 . 1 . . . . 141 Y C . 19940 1 602 . 1 1 141 141 TYR CA C 13 56.127 0.046 . 1 . . . . 141 Y CA . 19940 1 603 . 1 1 141 141 TYR CB C 13 41.334 0.023 . 1 . . . . 141 Y CB . 19940 1 604 . 1 1 141 141 TYR N N 15 124.800 0.055 . 1 . . . . 141 Y N . 19940 1 605 . 1 1 142 142 GLN H H 1 8.493 0.004 . 1 . . . . 142 Q HN . 19940 1 606 . 1 1 142 142 GLN C C 13 173.732 0.012 . 1 . . . . 142 Q C . 19940 1 607 . 1 1 142 142 GLN CA C 13 53.754 0.046 . 1 . . . . 142 Q CA . 19940 1 608 . 1 1 142 142 GLN CB C 13 34.040 0.023 . 1 . . . . 142 Q CB . 19940 1 609 . 1 1 142 142 GLN N N 15 127.171 0.055 . 1 . . . . 142 Q N . 19940 1 610 . 1 1 145 145 ASN C C 13 174.438 0.012 . 1 . . . . 145 N C . 19940 1 611 . 1 1 145 145 ASN CA C 13 52.555 0.046 . 1 . . . . 145 N CA . 19940 1 612 . 1 1 145 145 ASN CB C 13 40.793 0.023 . 1 . . . . 145 N CB . 19940 1 613 . 1 1 146 146 ASN H H 1 8.664 0.004 . 1 . . . . 146 N HN . 19940 1 614 . 1 1 146 146 ASN C C 13 174.813 0.012 . 1 . . . . 146 N C . 19940 1 615 . 1 1 146 146 ASN CA C 13 53.315 0.046 . 1 . . . . 146 N CA . 19940 1 616 . 1 1 146 146 ASN CB C 13 38.023 0.023 . 1 . . . . 146 N CB . 19940 1 617 . 1 1 146 146 ASN N N 15 119.917 0.055 . 1 . . . . 146 N N . 19940 1 618 . 1 1 147 147 ILE H H 1 8.112 0.004 . 1 . . . . 147 I HN . 19940 1 619 . 1 1 147 147 ILE C C 13 175.779 0.012 . 1 . . . . 147 I C . 19940 1 620 . 1 1 147 147 ILE CA C 13 61.194 0.046 . 1 . . . . 147 I CA . 19940 1 621 . 1 1 147 147 ILE CB C 13 37.674 0.023 . 1 . . . . 147 I CB . 19940 1 622 . 1 1 147 147 ILE N N 15 121.423 0.055 . 1 . . . . 147 I N . 19940 1 623 . 1 1 148 148 GLY C C 13 173.203 0.012 . 1 . . . . 148 G C . 19940 1 624 . 1 1 148 148 GLY CA C 13 44.781 0.046 . 1 . . . . 148 G CA . 19940 1 625 . 1 1 149 149 ASP H H 1 7.830 0.004 . 1 . . . . 149 D HN . 19940 1 626 . 1 1 149 149 ASP C C 13 176.276 0.012 . 1 . . . . 149 D C . 19940 1 627 . 1 1 149 149 ASP CA C 13 53.703 0.046 . 1 . . . . 149 D CA . 19940 1 628 . 1 1 149 149 ASP CB C 13 41.404 0.023 . 1 . . . . 149 D CB . 19940 1 629 . 1 1 149 149 ASP N N 15 120.392 0.055 . 1 . . . . 149 D N . 19940 1 630 . 1 1 150 150 ALA H H 1 8.206 0.004 . 1 . . . . 150 A HN . 19940 1 631 . 1 1 150 150 ALA C C 13 177.853 0.012 . 1 . . . . 150 A C . 19940 1 632 . 1 1 150 150 ALA CA C 13 52.996 0.046 . 1 . . . . 150 A CA . 19940 1 633 . 1 1 150 150 ALA CB C 13 18.090 0.023 . 1 . . . . 150 A CB . 19940 1 634 . 1 1 150 150 ALA N N 15 124.319 0.055 . 1 . . . . 150 A N . 19940 1 635 . 1 1 151 151 HIS C C 13 175.034 0.012 . 1 . . . . 151 H C . 19940 1 636 . 1 1 151 151 HIS CA C 13 56.013 0.046 . 1 . . . . 151 H CA . 19940 1 637 . 1 1 151 151 HIS CB C 13 29.992 0.023 . 1 . . . . 151 H CB . 19940 1 638 . 1 1 152 152 THR H H 1 7.746 0.004 . 1 . . . . 152 T HN . 19940 1 639 . 1 1 152 152 THR C C 13 174.495 0.012 . 1 . . . . 152 T C . 19940 1 640 . 1 1 152 152 THR CA C 13 61.879 0.046 . 1 . . . . 152 T CA . 19940 1 641 . 1 1 152 152 THR CB C 13 69.242 0.023 . 1 . . . . 152 T CB . 19940 1 642 . 1 1 152 152 THR N N 15 114.749 0.055 . 1 . . . . 152 T N . 19940 1 643 . 1 1 153 153 ILE H H 1 7.991 0.004 . 1 . . . . 153 I HN . 19940 1 644 . 1 1 153 153 ILE C C 13 176.240 0.012 . 1 . . . . 153 I C . 19940 1 645 . 1 1 153 153 ILE CA C 13 61.286 0.046 . 1 . . . . 153 I CA . 19940 1 646 . 1 1 153 153 ILE CB C 13 37.764 0.023 . 1 . . . . 153 I CB . 19940 1 647 . 1 1 153 153 ILE N N 15 122.796 0.055 . 1 . . . . 153 I N . 19940 1 648 . 1 1 154 154 GLY H H 1 8.155 0.004 . 1 . . . . 154 G HN . 19940 1 649 . 1 1 154 154 GLY C C 13 173.815 0.012 . 1 . . . . 154 G C . 19940 1 650 . 1 1 154 154 GLY CA C 13 45.136 0.046 . 1 . . . . 154 G CA . 19940 1 651 . 1 1 154 154 GLY N N 15 112.193 0.055 . 1 . . . . 154 G N . 19940 1 652 . 1 1 155 155 THR H H 1 7.708 0.004 . 1 . . . . 155 T HN . 19940 1 653 . 1 1 155 155 THR C C 13 173.858 0.012 . 1 . . . . 155 T C . 19940 1 654 . 1 1 155 155 THR CA C 13 61.317 0.046 . 1 . . . . 155 T CA . 19940 1 655 . 1 1 155 155 THR CB C 13 69.301 0.023 . 1 . . . . 155 T CB . 19940 1 656 . 1 1 155 155 THR N N 15 113.729 0.055 . 1 . . . . 155 T N . 19940 1 657 . 1 1 156 156 ARG H H 1 8.092 0.004 . 1 . . . . 156 R HN . 19940 1 658 . 1 1 156 156 ARG C C 13 173.935 0.012 . 1 . . . . 156 R C . 19940 1 659 . 1 1 156 156 ARG CA C 13 53.468 0.046 . 1 . . . . 156 R CA . 19940 1 660 . 1 1 156 156 ARG CB C 13 29.730 0.023 . 1 . . . . 156 R CB . 19940 1 661 . 1 1 156 156 ARG N N 15 123.536 0.055 . 1 . . . . 156 R N . 19940 1 662 . 1 1 157 157 PRO C C 13 175.562 0.012 . 1 . . . . 157 P C . 19940 1 663 . 1 1 157 157 PRO CA C 13 62.646 0.046 . 1 . . . . 157 P CA . 19940 1 664 . 1 1 157 157 PRO CB C 13 31.273 0.023 . 1 . . . . 157 P CB . 19940 1 665 . 1 1 158 158 ASP H H 1 8.177 0.004 . 1 . . . . 158 D HN . 19940 1 666 . 1 1 158 158 ASP C C 13 175.545 0.012 . 1 . . . . 158 D C . 19940 1 667 . 1 1 158 158 ASP CA C 13 53.451 0.046 . 1 . . . . 158 D CA . 19940 1 668 . 1 1 158 158 ASP CB C 13 42.217 0.023 . 1 . . . . 158 D CB . 19940 1 669 . 1 1 158 158 ASP N N 15 119.090 0.055 . 1 . . . . 158 D N . 19940 1 670 . 1 1 159 159 ASN H H 1 8.350 0.004 . 1 . . . . 159 N HN . 19940 1 671 . 1 1 159 159 ASN C C 13 173.662 0.012 . 1 . . . . 159 N C . 19940 1 672 . 1 1 159 159 ASN CA C 13 52.893 0.046 . 1 . . . . 159 N CA . 19940 1 673 . 1 1 159 159 ASN CB C 13 41.111 0.023 . 1 . . . . 159 N CB . 19940 1 674 . 1 1 159 159 ASN N N 15 118.163 0.055 . 1 . . . . 159 N N . 19940 1 675 . 1 1 161 161 MET C C 13 173.844 0.012 . 1 . . . . 161 M C . 19940 1 676 . 1 1 161 161 MET CA C 13 54.117 0.046 . 1 . . . . 161 M CA . 19940 1 677 . 1 1 161 161 MET CB C 13 35.691 0.023 . 1 . . . . 161 M CB . 19940 1 678 . 1 1 162 162 LEU H H 1 8.290 0.004 . 1 . . . . 162 L HN . 19940 1 679 . 1 1 162 162 LEU C C 13 175.274 0.012 . 1 . . . . 162 L C . 19940 1 680 . 1 1 162 162 LEU CA C 13 53.526 0.046 . 1 . . . . 162 L CA . 19940 1 681 . 1 1 162 162 LEU CB C 13 43.337 0.023 . 1 . . . . 162 L CB . 19940 1 682 . 1 1 162 162 LEU N N 15 131.252 0.055 . 1 . . . . 162 L N . 19940 1 683 . 1 1 163 163 SER H H 1 9.419 0.004 . 1 . . . . 163 S HN . 19940 1 684 . 1 1 163 163 SER C C 13 171.202 0.012 . 1 . . . . 163 S C . 19940 1 685 . 1 1 163 163 SER CA C 13 56.711 0.046 . 1 . . . . 163 S CA . 19940 1 686 . 1 1 163 163 SER CB C 13 66.655 0.023 . 1 . . . . 163 S CB . 19940 1 687 . 1 1 163 163 SER N N 15 119.502 0.055 . 1 . . . . 163 S N . 19940 1 688 . 1 1 164 164 LEU H H 1 8.578 0.004 . 1 . . . . 164 L HN . 19940 1 689 . 1 1 164 164 LEU C C 13 175.483 0.012 . 1 . . . . 164 L C . 19940 1 690 . 1 1 164 164 LEU CA C 13 52.904 0.046 . 1 . . . . 164 L CA . 19940 1 691 . 1 1 164 164 LEU CB C 13 45.305 0.023 . 1 . . . . 164 L CB . 19940 1 692 . 1 1 164 164 LEU N N 15 123.743 0.055 . 1 . . . . 164 L N . 19940 1 693 . 1 1 165 165 GLY H H 1 9.255 0.004 . 1 . . . . 165 G HN . 19940 1 694 . 1 1 165 165 GLY C C 13 172.607 0.012 . 1 . . . . 165 G C . 19940 1 695 . 1 1 165 165 GLY CA C 13 43.634 0.046 . 1 . . . . 165 G CA . 19940 1 696 . 1 1 165 165 GLY N N 15 110.163 0.055 . 1 . . . . 165 G N . 19940 1 697 . 1 1 166 166 VAL H H 1 8.995 0.004 . 1 . . . . 166 V HN . 19940 1 698 . 1 1 166 166 VAL C C 13 173.051 0.012 . 1 . . . . 166 V C . 19940 1 699 . 1 1 166 166 VAL CA C 13 59.739 0.046 . 1 . . . . 166 V CA . 19940 1 700 . 1 1 166 166 VAL CB C 13 34.340 0.023 . 1 . . . . 166 V CB . 19940 1 701 . 1 1 166 166 VAL N N 15 120.767 0.055 . 1 . . . . 166 V N . 19940 1 702 . 1 1 167 167 SER H H 1 9.043 0.004 . 1 . . . . 167 S HN . 19940 1 703 . 1 1 167 167 SER C C 13 171.112 0.012 . 1 . . . . 167 S C . 19940 1 704 . 1 1 167 167 SER CA C 13 55.814 0.046 . 1 . . . . 167 S CA . 19940 1 705 . 1 1 167 167 SER CB C 13 66.736 0.023 . 1 . . . . 167 S CB . 19940 1 706 . 1 1 167 167 SER N N 15 117.577 0.055 . 1 . . . . 167 S N . 19940 1 707 . 1 1 168 168 TYR H H 1 8.865 0.004 . 1 . . . . 168 Y HN . 19940 1 708 . 1 1 168 168 TYR C C 13 174.406 0.012 . 1 . . . . 168 Y C . 19940 1 709 . 1 1 168 168 TYR CA C 13 55.657 0.046 . 1 . . . . 168 Y CA . 19940 1 710 . 1 1 168 168 TYR CB C 13 41.767 0.023 . 1 . . . . 168 Y CB . 19940 1 711 . 1 1 168 168 TYR N N 15 122.853 0.055 . 1 . . . . 168 Y N . 19940 1 712 . 1 1 169 169 ARG H H 1 8.556 0.004 . 1 . . . . 169 R HN . 19940 1 713 . 1 1 169 169 ARG C C 13 174.421 0.012 . 1 . . . . 169 R C . 19940 1 714 . 1 1 169 169 ARG CA C 13 54.110 0.046 . 1 . . . . 169 R CA . 19940 1 715 . 1 1 169 169 ARG CB C 13 30.303 0.023 . 1 . . . . 169 R CB . 19940 1 716 . 1 1 169 169 ARG N N 15 126.607 0.055 . 1 . . . . 169 R N . 19940 1 717 . 1 1 170 170 PHE H H 1 8.501 0.004 . 1 . . . . 170 F HN . 19940 1 718 . 1 1 170 170 PHE C C 13 179.329 0.012 . 1 . . . . 170 F C . 19940 1 719 . 1 1 170 170 PHE CA C 13 58.247 0.046 . 1 . . . . 170 F CA . 19940 1 720 . 1 1 170 170 PHE CB C 13 39.774 0.023 . 1 . . . . 170 F CB . 19940 1 721 . 1 1 170 170 PHE N N 15 121.617 0.055 . 1 . . . . 170 F N . 19940 1 722 . 1 1 171 171 GLY H H 1 9.259 0.004 . 1 . . . . 171 G HN . 19940 1 723 . 1 1 171 171 GLY C C 13 175.501 0.012 . 1 . . . . 171 G C . 19940 1 724 . 1 1 171 171 GLY CA C 13 47.334 0.046 . 1 . . . . 171 G CA . 19940 1 725 . 1 1 171 171 GLY N N 15 112.601 0.055 . 1 . . . . 171 G N . 19940 1 726 . 1 1 172 172 GLN H H 1 8.832 0.004 . 1 . . . . 172 Q HN . 19940 1 727 . 1 1 172 172 GLN C C 13 176.629 0.012 . 1 . . . . 172 Q C . 19940 1 728 . 1 1 172 172 GLN CA C 13 55.344 0.046 . 1 . . . . 172 Q CA . 19940 1 729 . 1 1 172 172 GLN CB C 13 27.955 0.023 . 1 . . . . 172 Q CB . 19940 1 730 . 1 1 172 172 GLN N N 15 116.181 0.055 . 1 . . . . 172 Q N . 19940 1 731 . 1 1 173 173 GLY H H 1 8.132 0.004 . 1 . . . . 173 G HN . 19940 1 732 . 1 1 173 173 GLY C C 13 173.845 0.012 . 1 . . . . 173 G C . 19940 1 733 . 1 1 173 173 GLY CA C 13 44.828 0.046 . 1 . . . . 173 G CA . 19940 1 734 . 1 1 173 173 GLY N N 15 108.123 0.055 . 1 . . . . 173 G N . 19940 1 735 . 1 1 174 174 GLU H H 1 8.016 0.004 . 1 . . . . 174 E HN . 19940 1 736 . 1 1 174 174 GLU C C 13 176.100 0.012 . 1 . . . . 174 E C . 19940 1 737 . 1 1 174 174 GLU CA C 13 55.882 0.046 . 1 . . . . 174 E CA . 19940 1 738 . 1 1 174 174 GLU CB C 13 29.816 0.023 . 1 . . . . 174 E CB . 19940 1 739 . 1 1 174 174 GLU N N 15 120.946 0.055 . 1 . . . . 174 E N . 19940 1 740 . 1 1 175 175 ALA H H 1 8.092 0.004 . 1 . . . . 175 A HN . 19940 1 741 . 1 1 175 175 ALA C C 13 176.205 0.012 . 1 . . . . 175 A C . 19940 1 742 . 1 1 175 175 ALA CA C 13 52.029 0.046 . 1 . . . . 175 A CA . 19940 1 743 . 1 1 175 175 ALA CB C 13 18.660 0.023 . 1 . . . . 175 A CB . 19940 1 744 . 1 1 175 175 ALA N N 15 126.058 0.055 . 1 . . . . 175 A N . 19940 1 745 . 1 1 176 176 ALA H H 1 7.673 0.004 . 1 . . . . 176 A HN . 19940 1 746 . 1 1 176 176 ALA C C 13 173.075 0.012 . 1 . . . . 176 A C . 19940 1 747 . 1 1 176 176 ALA CA C 13 53.321 0.046 . 1 . . . . 176 A CA . 19940 1 748 . 1 1 176 176 ALA CB C 13 19.532 0.023 . 1 . . . . 176 A CB . 19940 1 749 . 1 1 176 176 ALA N N 15 129.706 0.055 . 1 . . . . 176 A N . 19940 1 stop_ save_