data_16327 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16327 _Entry.Title ; DsbA wild type oxidized ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-29 _Entry.Accession_date 2009-05-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Lindsay Sperling . J. . 16327 2 Deborah Berthold . A. . 16327 3 Terry Sasser . L. . 16327 4 Vistoria Jeisy-Scott . . . 16327 5 Chad Rienstra . M. . 16327 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16327 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 694 16327 '15N chemical shifts' 172 16327 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 4 . . 2010-10-24 2009-05-29 update author 'update the entry citation' 16327 3 . . 2010-02-11 2009-05-29 update author 'update the chemical shifts' 16327 2 . . 2010-02-03 2009-05-29 update BMRB 'complete entry citation' 16327 1 . . 2009-12-18 2009-05-29 original author 'original release' 16327 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16327 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20394752 _Citation.Full_citation . _Citation.Title 'Assignment Strategies for Large Proteins by Magic-Angle Spinning NMR: The 21-kDa Disulfide-Bond-Forming Enzyme DsbA' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 399 _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 268 _Citation.Page_last 282 _Citation.Year 2010 _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 Lindsay Sperling . J. . 16327 1 2 Deborah Berthold . A. . 16327 1 3 Terry Sasser . L. . 16327 1 4 Victoria Jeisy-Scott . J. . 16327 1 5 Chad Rienstra . M. . 16327 1 stop_ save_ save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 16327 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19953303 _Citation.Full_citation . _Citation.Title 'High resolution NMR spectroscopy of nanocrystalline proteins at ultra-high magnetic field.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 46 _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 149 _Citation.Page_last 155 _Citation.Year 2010 _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 Lindsay Sperling . J. . 16327 2 2 Andrew Nieuwkoop . J. . 16327 2 3 Andrew Lipton . S. . 16327 2 4 Deborah Berthold . A. . 16327 2 5 Chad Rienstra . M. . 16327 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16327 _Assembly.ID 1 _Assembly.Name DsbA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 21000 _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 DsbA 1 $DsbA A . yes native no no . . . 16327 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide 1 . 1 DsbA 1 CYS 30 30 SG . 1 DsbA 1 CYS 33 33 SG . DsbA 30 CYS SG . DsbA 33 CYS SG 16327 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 1A23 . . 'Solution NMR' . . . 16327 1 yes PDB 1DSB . . X-ray 2.0 . . 16327 1 yes PDB 1FVK . . X-ray 1.7 . . 16327 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DsbA _Entity.Sf_category entity _Entity.Sf_framecode DsbA _Entity.Entry_ID 16327 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DsbA _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 ; AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEKK ; _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 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21000 _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 17710 . DsbA . . . . . 99.47 188 100.00 100.00 1.06e-135 . . . . 16327 1 2 no BMRB 18396 . oxidized_DsbA . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 16327 1 3 no BMRB 18543 . DsbA(C33S) . . . . . 100.00 189 99.47 99.47 2.54e-135 . . . . 16327 1 4 no BMRB 18544 . DsbA(C33S) . . . . . 100.00 189 99.47 99.47 2.54e-135 . . . . 16327 1 5 no PDB 1A23 . "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Minimized Average Structure" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 6 no PDB 1A24 . "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Family Of 20 Structures" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 7 no PDB 1A2J . "Oxidized Dsba Crystal Form Ii" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 8 no PDB 1A2L . "Reduced Dsba At 2.7 Angstroms Resolution" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 9 no PDB 1A2M . "Oxidized Dsba At 2.7 Angstroms Resolution, Crystal Form Iii" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 10 no PDB 1AC1 . "Dsba Mutant H32l" . . . . . 100.00 189 99.47 99.47 6.88e-135 . . . . 16327 1 11 no PDB 1ACV . "Dsba Mutant H32s" . . . . . 100.00 189 99.47 99.47 2.57e-135 . . . . 16327 1 12 no PDB 1BQ7 . "Dsba Mutant P151a, Role Of The Cis-Proline In The Active Site Of Dsba" . . . . . 100.00 189 99.47 99.47 1.41e-135 . . . . 16327 1 13 no PDB 1DSB . "Crystal Structure Of The Dsba Protein Required For Disulphide Bond Formation In Vivo" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 14 no PDB 1FVJ . "The 2.06 Angstrom Structure Of The H32y Mutant Of The Disulfide Bond Formation Protein (Dsba)" . . . . . 100.00 189 99.47 100.00 1.52e-135 . . . . 16327 1 15 no PDB 1FVK . "The 1.7 Angstrom Structure Of Wild Type Disulfide Bond Formation Protein (Dsba)" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 16 no PDB 1TI1 . "Crystal Structure Of A Mutant Dsba" . . . . . 100.00 189 99.47 99.47 2.09e-135 . . . . 16327 1 17 no PDB 1U3A . "Mutant Dsba" . . . . . 100.00 189 99.47 99.47 2.09e-135 . . . . 16327 1 18 no PDB 2B3S . "Structure Of The Dsba Mutant (P31g-C33a)" . . . . . 100.00 189 98.94 98.94 6.69e-134 . . . . 16327 1 19 no PDB 2B6M . "Structure Of The Dsba Mutant (P31a-C33a)" . . . . . 100.00 189 98.94 98.94 2.95e-134 . . . . 16327 1 20 no PDB 2HI7 . "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" . . . . . 100.00 189 99.47 99.47 2.09e-135 . . . . 16327 1 21 no PDB 2LEG . "Membrane Protein Complex Dsbb-Dsba Structure By Joint Calculations With Solid-State Nmr And X-Ray Experimental Data" . . . . . 100.00 189 99.47 99.47 2.09e-135 . . . . 16327 1 22 no PDB 2ZUP . "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" . . . . . 100.00 189 99.47 99.47 2.09e-135 . . . . 16327 1 23 no PDB 3DKS . "Dsba Substrate Complex" . . . . . 100.00 189 99.47 100.00 5.81e-136 . . . . 16327 1 24 no PDB 3E9J . "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" . . . . . 100.00 189 99.47 99.47 2.09e-135 . . . . 16327 1 25 no PDB 4TKY . "The Complex Structure Of E. Coli Dsba Bound To A Peptide At The Dsba/dsbb Interface" . . . . . 100.00 191 99.47 99.47 1.46e-135 . . . . 16327 1 26 no PDB 4WET . "Crystal Structure Of E.coli Dsba In Complex With Compound 16" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 27 no PDB 4WEY . "Crystal Structure Of E.coli Dsba In Complex With Compound 17" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 28 no PDB 4WF4 . "Crystal Structure Of E.coli Dsba Co-crystallised In Complex With Compound 4" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 29 no PDB 4WF5 . "Crystal Structure Of E.coli Dsba Soaked With Compound 4" . . . . . 100.00 189 100.00 100.00 1.37e-136 . . . . 16327 1 30 no DBJ BAB38206 . "protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 31 no DBJ BAE77448 . "periplasmic protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 32 no DBJ BAG79665 . "protein disulfide isomerase I [Escherichia coli SE11]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 33 no DBJ BAI27892 . "periplasmic protein disulfide isomerase I [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 34 no DBJ BAI33015 . "periplasmic protein disulfide isomerase I [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 35 no EMBL CAA44868 . "PpfA protein [Escherichia coli K-12]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 36 no EMBL CAA56736 . "dsbA [Escherichia coli K-12]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 37 no EMBL CAA90910 . "DsbA protein [Escherichia coli]" . . . . . 100.00 208 99.47 100.00 3.19e-136 . . . . 16327 1 38 no EMBL CAP78318 . "Thiol:disulfide interchange protein dsbA [Escherichia coli LF82]" . . . . . 100.00 208 99.47 100.00 3.19e-136 . . . . 16327 1 39 no EMBL CAQ34212 . "protein disulfide oxidoreductase [Escherichia coli BL21(DE3)]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 40 no GB AAA23715 . "putative [Escherichia coli]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 41 no GB AAB02995 . "dsbA [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 42 no GB AAC43519 . "thiol:disulfide interchange protein DsbA mutant PH31/32PP [Escherichia coli]" . . . . . 100.00 208 99.47 99.47 3.46e-135 . . . . 16327 1 43 no GB AAC43520 . "thiol:disulfide interchange protein DsbA mutant PH31/32TR [Escherichia coli]" . . . . . 100.00 208 98.94 98.94 1.24e-134 . . . . 16327 1 44 no GB AAC43521 . "thiol:disulfide interchange protein DsbA mutant PH31/32LQ [Escherichia coli]" . . . . . 100.00 208 98.94 98.94 3.22e-134 . . . . 16327 1 45 no REF NP_312810 . "protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 46 no REF NP_418297 . "periplasmic protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 47 no REF NP_709659 . "periplasmic protein disulfide isomerase I [Shigella flexneri 2a str. 301]" . . . . . 100.00 208 99.47 100.00 3.92e-136 . . . . 16327 1 48 no REF WP_000725331 . "thiol-disulfide isomerase [Shigella boydii]" . . . . . 100.00 208 98.94 99.47 2.33e-135 . . . . 16327 1 49 no REF WP_000725332 . "thiol:disulfide interchange protein DsbA [Escherichia coli]" . . . . . 100.00 208 99.47 100.00 1.33e-136 . . . . 16327 1 50 no SP P0A4L5 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 3.19e-136 . . . . 16327 1 51 no SP P0A4L6 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 3.19e-136 . . . . 16327 1 52 no SP P0AEG4 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 53 no SP P0AEG5 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 100.00 100.00 8.97e-137 . . . . 16327 1 54 no SP P52235 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 3.92e-136 . . . . 16327 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 . 16327 1 2 . GLN . 16327 1 3 . TYR . 16327 1 4 . GLU . 16327 1 5 . ASP . 16327 1 6 . GLY . 16327 1 7 . LYS . 16327 1 8 . GLN . 16327 1 9 . TYR . 16327 1 10 . THR . 16327 1 11 . THR . 16327 1 12 . LEU . 16327 1 13 . GLU . 16327 1 14 . LYS . 16327 1 15 . PRO . 16327 1 16 . VAL . 16327 1 17 . ALA . 16327 1 18 . GLY . 16327 1 19 . ALA . 16327 1 20 . PRO . 16327 1 21 . GLN . 16327 1 22 . VAL . 16327 1 23 . LEU . 16327 1 24 . GLU . 16327 1 25 . PHE . 16327 1 26 . PHE . 16327 1 27 . SER . 16327 1 28 . PHE . 16327 1 29 . PHE . 16327 1 30 . CYS . 16327 1 31 . PRO . 16327 1 32 . HIS . 16327 1 33 . CYS . 16327 1 34 . TYR . 16327 1 35 . GLN . 16327 1 36 . PHE . 16327 1 37 . GLU . 16327 1 38 . GLU . 16327 1 39 . VAL . 16327 1 40 . LEU . 16327 1 41 . HIS . 16327 1 42 . ILE . 16327 1 43 . SER . 16327 1 44 . ASP . 16327 1 45 . ASN . 16327 1 46 . VAL . 16327 1 47 . LYS . 16327 1 48 . LYS . 16327 1 49 . LYS . 16327 1 50 . LEU . 16327 1 51 . PRO . 16327 1 52 . GLU . 16327 1 53 . GLY . 16327 1 54 . VAL . 16327 1 55 . LYS . 16327 1 56 . MET . 16327 1 57 . THR . 16327 1 58 . LYS . 16327 1 59 . TYR . 16327 1 60 . HIS . 16327 1 61 . VAL . 16327 1 62 . ASN . 16327 1 63 . PHE . 16327 1 64 . MET . 16327 1 65 . GLY . 16327 1 66 . GLY . 16327 1 67 . ASP . 16327 1 68 . LEU . 16327 1 69 . GLY . 16327 1 70 . LYS . 16327 1 71 . ASP . 16327 1 72 . LEU . 16327 1 73 . THR . 16327 1 74 . GLN . 16327 1 75 . ALA . 16327 1 76 . TRP . 16327 1 77 . ALA . 16327 1 78 . VAL . 16327 1 79 . ALA . 16327 1 80 . MET . 16327 1 81 . ALA . 16327 1 82 . LEU . 16327 1 83 . GLY . 16327 1 84 . VAL . 16327 1 85 . GLU . 16327 1 86 . ASP . 16327 1 87 . LYS . 16327 1 88 . VAL . 16327 1 89 . THR . 16327 1 90 . VAL . 16327 1 91 . PRO . 16327 1 92 . LEU . 16327 1 93 . PHE . 16327 1 94 . GLU . 16327 1 95 . GLY . 16327 1 96 . VAL . 16327 1 97 . GLN . 16327 1 98 . LYS . 16327 1 99 . THR . 16327 1 100 . GLN . 16327 1 101 . THR . 16327 1 102 . ILE . 16327 1 103 . ARG . 16327 1 104 . SER . 16327 1 105 . ALA . 16327 1 106 . SER . 16327 1 107 . ASP . 16327 1 108 . ILE . 16327 1 109 . ARG . 16327 1 110 . ASP . 16327 1 111 . VAL . 16327 1 112 . PHE . 16327 1 113 . ILE . 16327 1 114 . ASN . 16327 1 115 . ALA . 16327 1 116 . GLY . 16327 1 117 . ILE . 16327 1 118 . LYS . 16327 1 119 . GLY . 16327 1 120 . GLU . 16327 1 121 . GLU . 16327 1 122 . TYR . 16327 1 123 . ASP . 16327 1 124 . ALA . 16327 1 125 . ALA . 16327 1 126 . TRP . 16327 1 127 . ASN . 16327 1 128 . SER . 16327 1 129 . PHE . 16327 1 130 . VAL . 16327 1 131 . VAL . 16327 1 132 . LYS . 16327 1 133 . SER . 16327 1 134 . LEU . 16327 1 135 . VAL . 16327 1 136 . ALA . 16327 1 137 . GLN . 16327 1 138 . GLN . 16327 1 139 . GLU . 16327 1 140 . LYS . 16327 1 141 . ALA . 16327 1 142 . ALA . 16327 1 143 . ALA . 16327 1 144 . ASP . 16327 1 145 . VAL . 16327 1 146 . GLN . 16327 1 147 . LEU . 16327 1 148 . ARG . 16327 1 149 . GLY . 16327 1 150 . VAL . 16327 1 151 . PRO . 16327 1 152 . ALA . 16327 1 153 . MET . 16327 1 154 . PHE . 16327 1 155 . VAL . 16327 1 156 . ASN . 16327 1 157 . GLY . 16327 1 158 . LYS . 16327 1 159 . TYR . 16327 1 160 . GLN . 16327 1 161 . LEU . 16327 1 162 . ASN . 16327 1 163 . PRO . 16327 1 164 . GLN . 16327 1 165 . GLY . 16327 1 166 . MET . 16327 1 167 . ASP . 16327 1 168 . THR . 16327 1 169 . SER . 16327 1 170 . ASN . 16327 1 171 . MET . 16327 1 172 . ASP . 16327 1 173 . VAL . 16327 1 174 . PHE . 16327 1 175 . VAL . 16327 1 176 . GLN . 16327 1 177 . GLN . 16327 1 178 . TYR . 16327 1 179 . ALA . 16327 1 180 . ASP . 16327 1 181 . THR . 16327 1 182 . VAL . 16327 1 183 . LYS . 16327 1 184 . TYR . 16327 1 185 . LEU . 16327 1 186 . SER . 16327 1 187 . GLU . 16327 1 188 . LYS . 16327 1 189 . LYS . 16327 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 16327 1 . GLN 2 2 16327 1 . TYR 3 3 16327 1 . GLU 4 4 16327 1 . ASP 5 5 16327 1 . GLY 6 6 16327 1 . LYS 7 7 16327 1 . GLN 8 8 16327 1 . TYR 9 9 16327 1 . THR 10 10 16327 1 . THR 11 11 16327 1 . LEU 12 12 16327 1 . GLU 13 13 16327 1 . LYS 14 14 16327 1 . PRO 15 15 16327 1 . VAL 16 16 16327 1 . ALA 17 17 16327 1 . GLY 18 18 16327 1 . ALA 19 19 16327 1 . PRO 20 20 16327 1 . GLN 21 21 16327 1 . VAL 22 22 16327 1 . LEU 23 23 16327 1 . GLU 24 24 16327 1 . PHE 25 25 16327 1 . PHE 26 26 16327 1 . SER 27 27 16327 1 . PHE 28 28 16327 1 . PHE 29 29 16327 1 . CYS 30 30 16327 1 . PRO 31 31 16327 1 . HIS 32 32 16327 1 . CYS 33 33 16327 1 . TYR 34 34 16327 1 . GLN 35 35 16327 1 . PHE 36 36 16327 1 . GLU 37 37 16327 1 . GLU 38 38 16327 1 . VAL 39 39 16327 1 . LEU 40 40 16327 1 . HIS 41 41 16327 1 . ILE 42 42 16327 1 . SER 43 43 16327 1 . ASP 44 44 16327 1 . ASN 45 45 16327 1 . VAL 46 46 16327 1 . LYS 47 47 16327 1 . LYS 48 48 16327 1 . LYS 49 49 16327 1 . LEU 50 50 16327 1 . PRO 51 51 16327 1 . GLU 52 52 16327 1 . GLY 53 53 16327 1 . VAL 54 54 16327 1 . LYS 55 55 16327 1 . MET 56 56 16327 1 . THR 57 57 16327 1 . LYS 58 58 16327 1 . TYR 59 59 16327 1 . HIS 60 60 16327 1 . VAL 61 61 16327 1 . ASN 62 62 16327 1 . PHE 63 63 16327 1 . MET 64 64 16327 1 . GLY 65 65 16327 1 . GLY 66 66 16327 1 . ASP 67 67 16327 1 . LEU 68 68 16327 1 . GLY 69 69 16327 1 . LYS 70 70 16327 1 . ASP 71 71 16327 1 . LEU 72 72 16327 1 . THR 73 73 16327 1 . GLN 74 74 16327 1 . ALA 75 75 16327 1 . TRP 76 76 16327 1 . ALA 77 77 16327 1 . VAL 78 78 16327 1 . ALA 79 79 16327 1 . MET 80 80 16327 1 . ALA 81 81 16327 1 . LEU 82 82 16327 1 . GLY 83 83 16327 1 . VAL 84 84 16327 1 . GLU 85 85 16327 1 . ASP 86 86 16327 1 . LYS 87 87 16327 1 . VAL 88 88 16327 1 . THR 89 89 16327 1 . VAL 90 90 16327 1 . PRO 91 91 16327 1 . LEU 92 92 16327 1 . PHE 93 93 16327 1 . GLU 94 94 16327 1 . GLY 95 95 16327 1 . VAL 96 96 16327 1 . GLN 97 97 16327 1 . LYS 98 98 16327 1 . THR 99 99 16327 1 . GLN 100 100 16327 1 . THR 101 101 16327 1 . ILE 102 102 16327 1 . ARG 103 103 16327 1 . SER 104 104 16327 1 . ALA 105 105 16327 1 . SER 106 106 16327 1 . ASP 107 107 16327 1 . ILE 108 108 16327 1 . ARG 109 109 16327 1 . ASP 110 110 16327 1 . VAL 111 111 16327 1 . PHE 112 112 16327 1 . ILE 113 113 16327 1 . ASN 114 114 16327 1 . ALA 115 115 16327 1 . GLY 116 116 16327 1 . ILE 117 117 16327 1 . LYS 118 118 16327 1 . GLY 119 119 16327 1 . GLU 120 120 16327 1 . GLU 121 121 16327 1 . TYR 122 122 16327 1 . ASP 123 123 16327 1 . ALA 124 124 16327 1 . ALA 125 125 16327 1 . TRP 126 126 16327 1 . ASN 127 127 16327 1 . SER 128 128 16327 1 . PHE 129 129 16327 1 . VAL 130 130 16327 1 . VAL 131 131 16327 1 . LYS 132 132 16327 1 . SER 133 133 16327 1 . LEU 134 134 16327 1 . VAL 135 135 16327 1 . ALA 136 136 16327 1 . GLN 137 137 16327 1 . GLN 138 138 16327 1 . GLU 139 139 16327 1 . LYS 140 140 16327 1 . ALA 141 141 16327 1 . ALA 142 142 16327 1 . ALA 143 143 16327 1 . ASP 144 144 16327 1 . VAL 145 145 16327 1 . GLN 146 146 16327 1 . LEU 147 147 16327 1 . ARG 148 148 16327 1 . GLY 149 149 16327 1 . VAL 150 150 16327 1 . PRO 151 151 16327 1 . ALA 152 152 16327 1 . MET 153 153 16327 1 . PHE 154 154 16327 1 . VAL 155 155 16327 1 . ASN 156 156 16327 1 . GLY 157 157 16327 1 . LYS 158 158 16327 1 . TYR 159 159 16327 1 . GLN 160 160 16327 1 . LEU 161 161 16327 1 . ASN 162 162 16327 1 . PRO 163 163 16327 1 . GLN 164 164 16327 1 . GLY 165 165 16327 1 . MET 166 166 16327 1 . ASP 167 167 16327 1 . THR 168 168 16327 1 . SER 169 169 16327 1 . ASN 170 170 16327 1 . MET 171 171 16327 1 . ASP 172 172 16327 1 . VAL 173 173 16327 1 . PHE 174 174 16327 1 . VAL 175 175 16327 1 . GLN 176 176 16327 1 . GLN 177 177 16327 1 . TYR 178 178 16327 1 . ALA 179 179 16327 1 . ASP 180 180 16327 1 . THR 181 181 16327 1 . VAL 182 182 16327 1 . LYS 183 183 16327 1 . TYR 184 184 16327 1 . LEU 185 185 16327 1 . SER 186 186 16327 1 . GLU 187 187 16327 1 . LYS 188 188 16327 1 . LYS 189 189 16327 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 16327 _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 $DsbA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16327 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 16327 _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 $DsbA . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 16327 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16327 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system solid _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 DsbA '[U-13C; U-15N]' . . 1 $DsbA . . 15 . . mg . . . . 16327 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16327 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system solid _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 DsbA '[2-13C-glycerol; U-15N]' . . 1 $DsbA . . 15 . . mg . . . . 16327 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16327 _Sample.ID 3 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system solid _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 DsbA '[1,3-13C-glycerol; U-15N]' . . 1 $DsbA . . 15 . . mg . . . . 16327 3 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 16327 _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 7.0 . pH 16327 1 pressure 1 . atm 16327 1 temperature 273 . K 16327 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16327 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16327 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16327 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16327 _Software.ID 2 _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' . . 16327 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16327 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16327 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16327 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Infinity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16327 _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 Varian INOVA . 750 . . . 16327 1 2 spectrometer_2 Varian 'Infinity Plus' . 500 . . . 16327 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 16327 _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 13C-13C' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16327 1 2 '2D 13C-13C' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16327 1 3 '2D 13C-13C' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16327 1 4 '2D 15N-(13CA)-13CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 5 '2D 15N-(13CO)-13CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 6 '3D 15N-13CA-13CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 7 '3D 15N-13CO-13CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 8 '3D 13CA-15N-(13CO)-13CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 9 '4D 13CA-15N-13CO-13CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 10 '2D 15N-13CX (TEDOR)' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 11 '3D 15N-13CA-13CX' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 12 '3D 15N-13CO-13CX' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 13 '2D 13CA-13CO (IPAP)' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 14 '2D 13C-13C (COSY)' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 15 '2D 15N-13CX (TEDOR)' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16327 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_13C-adamantane _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode 13C-adamantane _Chem_shift_reference.Entry_ID 16327 _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 adamantane 'alkane carbons' . . . . ppm 40.48 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . 'magic angle' . . . . . . 16327 1 N 15 adamantane 'alkane carbons' . . . . ppm 40.48 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . 'magic angle' . . . . . . 16327 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 16327 _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 $13C-adamantane _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C' . . . 16327 1 2 '2D 13C-13C' . . . 16327 1 3 '2D 13C-13C' . . . 16327 1 4 '2D 15N-(13CA)-13CX' . . . 16327 1 5 '2D 15N-(13CO)-13CX' . . . 16327 1 6 '3D 15N-13CA-13CX' . . . 16327 1 7 '3D 15N-13CO-13CX' . . . 16327 1 8 '3D 13CA-15N-(13CO)-13CX' . . . 16327 1 9 '4D 13CA-15N-13CO-13CX' . . . 16327 1 10 '2D 15N-13CX (TEDOR)' . . . 16327 1 11 '3D 15N-13CA-13CX' . . . 16327 1 12 '3D 15N-13CO-13CX' . . . 16327 1 13 '2D 13CA-13CO (IPAP)' . . . 16327 1 14 '2D 13C-13C (COSY)' . . . 16327 1 15 '2D 15N-13CX (TEDOR)' . . . 16327 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 16327 1 2 $NMRPipe . . 16327 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 ALA C C 13 176.30 0.00 . . . . . . 1 A C . 16327 1 2 . 1 1 1 1 ALA CA C 13 51.14 0.00 . . . . . . 1 A CA . 16327 1 3 . 1 1 1 1 ALA CB C 13 19.58 0.04 . . . . . . 1 A CB . 16327 1 4 . 1 1 1 1 ALA N N 15 39.50 0.00 . . . . . . 1 A N . 16327 1 5 . 1 1 2 2 GLN C C 13 179.91 0.13 . . . . . . 2 Q C . 16327 1 6 . 1 1 2 2 GLN CA C 13 59.82 0.12 . . . . . . 2 Q CA . 16327 1 7 . 1 1 2 2 GLN CB C 13 29.94 0.12 . . . . . . 2 Q CB . 16327 1 8 . 1 1 2 2 GLN CD C 13 177.13 0.25 . . . . . . 2 Q CD . 16327 1 9 . 1 1 2 2 GLN CG C 13 31.47 0.26 . . . . . . 2 Q CG . 16327 1 10 . 1 1 2 2 GLN N N 15 121.57 0.04 . . . . . . 2 Q N . 16327 1 11 . 1 1 3 3 TYR C C 13 175.68 0.12 . . . . . . 3 Y C . 16327 1 12 . 1 1 3 3 TYR CA C 13 58.36 0.33 . . . . . . 3 Y CA . 16327 1 13 . 1 1 3 3 TYR CB C 13 40.88 0.01 . . . . . . 3 Y CB . 16327 1 14 . 1 1 3 3 TYR N N 15 122.01 0.20 . . . . . . 3 Y N . 16327 1 15 . 1 1 4 4 GLU C C 13 174.46 0.16 . . . . . . 4 E C . 16327 1 16 . 1 1 4 4 GLU CA C 13 55.05 0.17 . . . . . . 4 E CA . 16327 1 17 . 1 1 4 4 GLU CB C 13 33.78 0.23 . . . . . . 4 E CB . 16327 1 18 . 1 1 4 4 GLU CG C 13 36.94 0.00 . . . . . . 4 E CG . 16327 1 19 . 1 1 4 4 GLU N N 15 122.78 0.19 . . . . . . 4 E N . 16327 1 20 . 1 1 5 5 ASP C C 13 177.33 0.04 . . . . . . 5 D C . 16327 1 21 . 1 1 5 5 ASP CA C 13 55.27 0.15 . . . . . . 5 D CA . 16327 1 22 . 1 1 5 5 ASP CB C 13 41.15 0.20 . . . . . . 5 D CB . 16327 1 23 . 1 1 5 5 ASP CG C 13 179.82 0.10 . . . . . . 5 D CG . 16327 1 24 . 1 1 5 5 ASP N N 15 125.90 0.20 . . . . . . 5 D N . 16327 1 25 . 1 1 6 6 GLY C C 13 173.43 0.12 . . . . . . 6 G C . 16327 1 26 . 1 1 6 6 GLY CA C 13 45.03 0.08 . . . . . . 6 G CA . 16327 1 27 . 1 1 6 6 GLY N N 15 117.03 0.10 . . . . . . 6 G N . 16327 1 28 . 1 1 7 7 LYS C C 13 175.55 0.09 . . . . . . 7 K C . 16327 1 29 . 1 1 7 7 LYS CA C 13 57.14 0.21 . . . . . . 7 K CA . 16327 1 30 . 1 1 7 7 LYS CB C 13 32.15 0.11 . . . . . . 7 K CB . 16327 1 31 . 1 1 7 7 LYS CG C 13 25.39 0.00 . . . . . . 7 K CG . 16327 1 32 . 1 1 7 7 LYS N N 15 122.19 0.26 . . . . . . 7 K N . 16327 1 33 . 1 1 8 8 GLN C C 13 174.20 0.14 . . . . . . 8 Q C . 16327 1 34 . 1 1 8 8 GLN CA C 13 59.45 0.16 . . . . . . 8 Q CA . 16327 1 35 . 1 1 8 8 GLN CB C 13 27.21 0.09 . . . . . . 8 Q CB . 16327 1 36 . 1 1 8 8 GLN CD C 13 179.66 0.00 . . . . . . 8 Q CD . 16327 1 37 . 1 1 8 8 GLN CG C 13 34.25 0.11 . . . . . . 8 Q CG . 16327 1 38 . 1 1 8 8 GLN N N 15 115.42 0.23 . . . . . . 8 Q N . 16327 1 39 . 1 1 9 9 TYR C C 13 172.25 0.12 . . . . . . 9 Y C . 16327 1 40 . 1 1 9 9 TYR CA C 13 55.17 0.18 . . . . . . 9 Y CA . 16327 1 41 . 1 1 9 9 TYR CB C 13 41.29 0.02 . . . . . . 9 Y CB . 16327 1 42 . 1 1 9 9 TYR CD1 C 13 132.72 0.00 . . . . . . 9 Y CD1 . 16327 1 43 . 1 1 9 9 TYR CD2 C 13 132.40 0.00 . . . . . . 9 Y CD2 . 16327 1 44 . 1 1 9 9 TYR CE1 C 13 117.09 0.24 . . . . . . 9 Y CE1 . 16327 1 45 . 1 1 9 9 TYR CG C 13 128.34 0.06 . . . . . . 9 Y CG . 16327 1 46 . 1 1 9 9 TYR CZ C 13 158.05 0.05 . . . . . . 9 Y CZ . 16327 1 47 . 1 1 9 9 TYR N N 15 111.81 0.15 . . . . . . 9 Y N . 16327 1 48 . 1 1 10 10 THR C C 13 174.52 0.11 . . . . . . 10 T C . 16327 1 49 . 1 1 10 10 THR CA C 13 60.38 0.12 . . . . . . 10 T CA . 16327 1 50 . 1 1 10 10 THR CB C 13 71.62 0.06 . . . . . . 10 T CB . 16327 1 51 . 1 1 10 10 THR CG2 C 13 22.20 0.06 . . . . . . 10 T CG2 . 16327 1 52 . 1 1 10 10 THR N N 15 111.79 0.13 . . . . . . 10 T N . 16327 1 53 . 1 1 11 11 THR C C 13 175.43 0.10 . . . . . . 11 T C . 16327 1 54 . 1 1 11 11 THR CA C 13 62.87 0.16 . . . . . . 11 T CA . 16327 1 55 . 1 1 11 11 THR CB C 13 69.72 0.12 . . . . . . 11 T CB . 16327 1 56 . 1 1 11 11 THR CG2 C 13 21.70 0.12 . . . . . . 11 T CG2 . 16327 1 57 . 1 1 11 11 THR N N 15 120.97 0.15 . . . . . . 11 T N . 16327 1 58 . 1 1 12 12 LEU C C 13 177.51 0.12 . . . . . . 12 L C . 16327 1 59 . 1 1 12 12 LEU CA C 13 55.93 0.17 . . . . . . 12 L CA . 16327 1 60 . 1 1 12 12 LEU CB C 13 41.64 0.13 . . . . . . 12 L CB . 16327 1 61 . 1 1 12 12 LEU CD1 C 13 24.70 0.15 . . . . . . 12 L CD1 . 16327 1 62 . 1 1 12 12 LEU CG C 13 28.71 0.12 . . . . . . 12 L CG . 16327 1 63 . 1 1 12 12 LEU N N 15 129.27 0.13 . . . . . . 12 L N . 16327 1 64 . 1 1 13 13 GLU C C 13 176.79 0.12 . . . . . . 13 E C . 16327 1 65 . 1 1 13 13 GLU CA C 13 58.58 0.20 . . . . . . 13 E CA . 16327 1 66 . 1 1 13 13 GLU CB C 13 29.93 0.08 . . . . . . 13 E CB . 16327 1 67 . 1 1 13 13 GLU CG C 13 32.48 0.00 . . . . . . 13 E CG . 16327 1 68 . 1 1 13 13 GLU N N 15 123.38 0.13 . . . . . . 13 E N . 16327 1 69 . 1 1 14 14 LYS C C 13 172.52 0.14 . . . . . . 14 K C . 16327 1 70 . 1 1 14 14 LYS CA C 13 52.36 0.12 . . . . . . 14 K CA . 16327 1 71 . 1 1 14 14 LYS CB C 13 32.81 0.09 . . . . . . 14 K CB . 16327 1 72 . 1 1 14 14 LYS CG C 13 24.52 0.08 . . . . . . 14 K CG . 16327 1 73 . 1 1 14 14 LYS N N 15 117.78 0.15 . . . . . . 14 K N . 16327 1 74 . 1 1 15 15 PRO C C 13 176.49 0.09 . . . . . . 15 P C . 16327 1 75 . 1 1 15 15 PRO CA C 13 62.58 0.12 . . . . . . 15 P CA . 16327 1 76 . 1 1 15 15 PRO CB C 13 32.73 0.10 . . . . . . 15 P CB . 16327 1 77 . 1 1 15 15 PRO CD C 13 50.87 0.14 . . . . . . 15 P CD . 16327 1 78 . 1 1 15 15 PRO CG C 13 27.27 0.07 . . . . . . 15 P CG . 16327 1 79 . 1 1 15 15 PRO N N 15 135.71 0.15 . . . . . . 15 P N . 16327 1 80 . 1 1 16 16 VAL C C 13 176.10 0.08 . . . . . . 16 V C . 16327 1 81 . 1 1 16 16 VAL CA C 13 61.52 0.12 . . . . . . 16 V CA . 16327 1 82 . 1 1 16 16 VAL CB C 13 32.79 0.08 . . . . . . 16 V CB . 16327 1 83 . 1 1 16 16 VAL CG1 C 13 21.64 0.13 . . . . . . 16 V CG1 . 16327 1 84 . 1 1 16 16 VAL CG2 C 13 21.61 0.09 . . . . . . 16 V CG2 . 16327 1 85 . 1 1 16 16 VAL N N 15 123.52 0.18 . . . . . . 16 V N . 16327 1 86 . 1 1 17 17 ALA C C 13 179.03 0.09 . . . . . . 17 A C . 16327 1 87 . 1 1 17 17 ALA CA C 13 52.60 0.17 . . . . . . 17 A CA . 16327 1 88 . 1 1 17 17 ALA CB C 13 18.85 0.05 . . . . . . 17 A CB . 16327 1 89 . 1 1 17 17 ALA N N 15 132.39 0.16 . . . . . . 17 A N . 16327 1 90 . 1 1 18 18 GLY C C 13 174.12 0.15 . . . . . . 18 G C . 16327 1 91 . 1 1 18 18 GLY CA C 13 45.84 0.10 . . . . . . 18 G CA . 16327 1 92 . 1 1 18 18 GLY N N 15 110.95 0.19 . . . . . . 18 G N . 16327 1 93 . 1 1 19 19 ALA C C 13 175.22 0.13 . . . . . . 19 A C . 16327 1 94 . 1 1 19 19 ALA CA C 13 50.53 0.15 . . . . . . 19 A CA . 16327 1 95 . 1 1 19 19 ALA CB C 13 17.29 0.13 . . . . . . 19 A CB . 16327 1 96 . 1 1 19 19 ALA N N 15 122.32 0.12 . . . . . . 19 A N . 16327 1 97 . 1 1 20 20 PRO C C 13 175.84 0.21 . . . . . . 20 P C . 16327 1 98 . 1 1 20 20 PRO CA C 13 62.55 0.15 . . . . . . 20 P CA . 16327 1 99 . 1 1 20 20 PRO CB C 13 31.69 0.21 . . . . . . 20 P CB . 16327 1 100 . 1 1 20 20 PRO CD C 13 50.25 0.18 . . . . . . 20 P CD . 16327 1 101 . 1 1 20 20 PRO CG C 13 27.79 0.08 . . . . . . 20 P CG . 16327 1 102 . 1 1 20 20 PRO N N 15 134.28 0.16 . . . . . . 20 P N . 16327 1 103 . 1 1 21 21 GLN C C 13 176.89 0.10 . . . . . . 21 Q C . 16327 1 104 . 1 1 21 21 GLN CA C 13 60.14 0.18 . . . . . . 21 Q CA . 16327 1 105 . 1 1 21 21 GLN CB C 13 29.81 0.10 . . . . . . 21 Q CB . 16327 1 106 . 1 1 21 21 GLN CG C 13 32.32 0.09 . . . . . . 21 Q CG . 16327 1 107 . 1 1 21 21 GLN N N 15 121.73 0.29 . . . . . . 21 Q N . 16327 1 108 . 1 1 22 22 VAL C C 13 172.99 0.13 . . . . . . 22 V C . 16327 1 109 . 1 1 22 22 VAL CA C 13 62.79 0.17 . . . . . . 22 V CA . 16327 1 110 . 1 1 22 22 VAL CB C 13 33.97 0.10 . . . . . . 22 V CB . 16327 1 111 . 1 1 22 22 VAL CG1 C 13 22.87 0.10 . . . . . . 22 V CG1 . 16327 1 112 . 1 1 22 22 VAL CG2 C 13 21.37 0.14 . . . . . . 22 V CG2 . 16327 1 113 . 1 1 22 22 VAL N N 15 116.08 0.15 . . . . . . 22 V N . 16327 1 114 . 1 1 23 23 LEU C C 13 173.43 0.15 . . . . . . 23 L C . 16327 1 115 . 1 1 23 23 LEU CA C 13 52.81 0.12 . . . . . . 23 L CA . 16327 1 116 . 1 1 23 23 LEU CB C 13 46.12 0.10 . . . . . . 23 L CB . 16327 1 117 . 1 1 23 23 LEU CG C 13 26.70 0.15 . . . . . . 23 L CG . 16327 1 118 . 1 1 23 23 LEU N N 15 128.94 0.14 . . . . . . 23 L N . 16327 1 119 . 1 1 24 24 GLU CA C 13 53.83 0.15 . . . . . . 24 E CA . 16327 1 120 . 1 1 24 24 GLU N N 15 127.93 0.31 . . . . . . 24 E N . 16327 1 121 . 1 1 25 25 PHE C C 13 175.70 0.00 . . . . . . 25 F C . 16327 1 122 . 1 1 25 25 PHE CA C 13 56.30 0.05 . . . . . . 25 F CA . 16327 1 123 . 1 1 25 25 PHE CG C 13 139.84 0.03 . . . . . . 25 F CG . 16327 1 124 . 1 1 25 25 PHE CZ C 13 129.95 0.00 . . . . . . 25 F CZ . 16327 1 125 . 1 1 25 25 PHE N N 15 121.22 0.00 . . . . . . 25 F N . 16327 1 126 . 1 1 26 26 PHE C C 13 170.73 0.15 . . . . . . 26 F C . 16327 1 127 . 1 1 26 26 PHE CA C 13 55.00 0.09 . . . . . . 26 F CA . 16327 1 128 . 1 1 26 26 PHE CB C 13 43.73 0.38 . . . . . . 26 F CB . 16327 1 129 . 1 1 26 26 PHE CD1 C 13 131.35 0.02 . . . . . . 26 F CD . 16327 1 130 . 1 1 26 26 PHE CD2 C 13 131.35 0.02 . . . . . . 26 F CD . 16327 1 131 . 1 1 26 26 PHE CE1 C 13 130.80 0.00 . . . . . . 26 F CE . 16327 1 132 . 1 1 26 26 PHE CE2 C 13 130.80 0.00 . . . . . . 26 F CE . 16327 1 133 . 1 1 26 26 PHE CG C 13 136.39 0.05 . . . . . . 26 F CG . 16327 1 134 . 1 1 26 26 PHE CZ C 13 129.39 0.06 . . . . . . 26 F CZ . 16327 1 135 . 1 1 26 26 PHE N N 15 119.85 0.07 . . . . . . 26 F N . 16327 1 136 . 1 1 27 27 SER C C 13 177.36 0.09 . . . . . . 27 S C . 16327 1 137 . 1 1 27 27 SER CA C 13 54.82 0.12 . . . . . . 27 S CA . 16327 1 138 . 1 1 27 27 SER CB C 13 64.57 0.14 . . . . . . 27 S CB . 16327 1 139 . 1 1 27 27 SER N N 15 108.93 0.13 . . . . . . 27 S N . 16327 1 140 . 1 1 28 28 PHE C C 13 176.49 0.17 . . . . . . 28 F C . 16327 1 141 . 1 1 28 28 PHE CA C 13 63.05 0.21 . . . . . . 28 F CA . 16327 1 142 . 1 1 28 28 PHE CB C 13 38.51 0.08 . . . . . . 28 F CB . 16327 1 143 . 1 1 28 28 PHE CD1 C 13 132.22 0.00 . . . . . . 28 F CD . 16327 1 144 . 1 1 28 28 PHE CD2 C 13 132.22 0.00 . . . . . . 28 F CD . 16327 1 145 . 1 1 28 28 PHE CG C 13 139.34 0.14 . . . . . . 28 F CG . 16327 1 146 . 1 1 28 28 PHE N N 15 131.75 0.15 . . . . . . 28 F N . 16327 1 147 . 1 1 29 29 PHE C C 13 175.66 0.21 . . . . . . 29 F C . 16327 1 148 . 1 1 29 29 PHE CA C 13 59.52 0.17 . . . . . . 29 F CA . 16327 1 149 . 1 1 29 29 PHE CB C 13 39.76 0.00 . . . . . . 29 F CB . 16327 1 150 . 1 1 29 29 PHE CD1 C 13 131.15 0.00 . . . . . . 29 F CD . 16327 1 151 . 1 1 29 29 PHE CD2 C 13 131.15 0.00 . . . . . . 29 F CD . 16327 1 152 . 1 1 29 29 PHE CG C 13 139.91 0.09 . . . . . . 29 F CG . 16327 1 153 . 1 1 29 29 PHE N N 15 115.95 0.21 . . . . . . 29 F N . 16327 1 154 . 1 1 30 30 CYS C C 13 174.29 0.09 . . . . . . 30 C C . 16327 1 155 . 1 1 30 30 CYS CA C 13 52.71 0.15 . . . . . . 30 C CA . 16327 1 156 . 1 1 30 30 CYS CB C 13 46.32 0.38 . . . . . . 30 C CB . 16327 1 157 . 1 1 30 30 CYS N N 15 120.39 0.30 . . . . . . 30 C N . 16327 1 158 . 1 1 31 31 PRO CA C 13 66.31 0.05 . . . . . . 31 P CA . 16327 1 159 . 1 1 31 31 PRO CB C 13 32.72 0.05 . . . . . . 31 P CB . 16327 1 160 . 1 1 31 31 PRO CD C 13 52.48 0.12 . . . . . . 31 P CD . 16327 1 161 . 1 1 31 31 PRO CG C 13 27.92 0.00 . . . . . . 31 P CG . 16327 1 162 . 1 1 31 31 PRO N N 15 153.66 0.28 . . . . . . 31 P N . 16327 1 163 . 1 1 32 32 HIS C C 13 177.84 0.03 . . . . . . 32 H C . 16327 1 164 . 1 1 32 32 HIS CA C 13 58.81 0.00 . . . . . . 32 H CA . 16327 1 165 . 1 1 32 32 HIS CB C 13 29.57 0.17 . . . . . . 32 H CB . 16327 1 166 . 1 1 32 32 HIS N N 15 120.10 0.10 . . . . . . 32 H N . 16327 1 167 . 1 1 33 33 CYS C C 13 175.58 0.04 . . . . . . 33 C C . 16327 1 168 . 1 1 33 33 CYS CA C 13 63.28 0.24 . . . . . . 33 C CA . 16327 1 169 . 1 1 33 33 CYS CB C 13 33.68 0.11 . . . . . . 33 C CB . 16327 1 170 . 1 1 33 33 CYS N N 15 116.97 0.27 . . . . . . 33 C N . 16327 1 171 . 1 1 34 34 TYR C C 13 177.59 0.00 . . . . . . 34 Y C . 16327 1 172 . 1 1 34 34 TYR CA C 13 58.67 0.04 . . . . . . 34 Y CA . 16327 1 173 . 1 1 34 34 TYR CD1 C 13 133.75 0.00 . . . . . . 34 Y CD1 . 16327 1 174 . 1 1 34 34 TYR CG C 13 127.65 0.00 . . . . . . 34 Y CG . 16327 1 175 . 1 1 34 34 TYR N N 15 123.71 0.12 . . . . . . 34 Y N . 16327 1 176 . 1 1 35 35 GLN C C 13 179.01 0.00 . . . . . . 35 Q C . 16327 1 177 . 1 1 35 35 GLN CA C 13 58.90 0.00 . . . . . . 35 Q CA . 16327 1 178 . 1 1 35 35 GLN N N 15 118.10 0.00 . . . . . . 35 Q N . 16327 1 179 . 1 1 36 36 PHE C C 13 176.45 0.51 . . . . . . 36 F C . 16327 1 180 . 1 1 36 36 PHE CA C 13 60.16 0.24 . . . . . . 36 F CA . 16327 1 181 . 1 1 36 36 PHE CB C 13 38.59 0.00 . . . . . . 36 F CB . 16327 1 182 . 1 1 36 36 PHE N N 15 121.17 0.22 . . . . . . 36 F N . 16327 1 183 . 1 1 37 37 GLU C C 13 177.81 0.07 . . . . . . 37 E C . 16327 1 184 . 1 1 37 37 GLU CA C 13 58.55 0.17 . . . . . . 37 E CA . 16327 1 185 . 1 1 37 37 GLU CB C 13 30.92 0.00 . . . . . . 37 E CB . 16327 1 186 . 1 1 37 37 GLU CG C 13 34.75 0.05 . . . . . . 37 E CG . 16327 1 187 . 1 1 37 37 GLU N N 15 116.08 0.06 . . . . . . 37 E N . 16327 1 188 . 1 1 38 38 GLU C C 13 176.72 0.00 . . . . . . 38 E C . 16327 1 189 . 1 1 38 38 GLU CA C 13 58.79 0.07 . . . . . . 38 E CA . 16327 1 190 . 1 1 38 38 GLU CB C 13 30.82 0.00 . . . . . . 38 E CB . 16327 1 191 . 1 1 38 38 GLU CG C 13 34.93 0.00 . . . . . . 38 E CG . 16327 1 192 . 1 1 38 38 GLU N N 15 112.80 0.11 . . . . . . 38 E N . 16327 1 193 . 1 1 39 39 VAL C C 13 176.85 0.08 . . . . . . 39 V C . 16327 1 194 . 1 1 39 39 VAL CA C 13 63.96 0.28 . . . . . . 39 V CA . 16327 1 195 . 1 1 39 39 VAL CB C 13 32.68 0.04 . . . . . . 39 V CB . 16327 1 196 . 1 1 39 39 VAL CG1 C 13 22.70 0.00 . . . . . . 39 V CG1 . 16327 1 197 . 1 1 39 39 VAL CG2 C 13 20.93 0.11 . . . . . . 39 V CG2 . 16327 1 198 . 1 1 39 39 VAL N N 15 116.56 0.16 . . . . . . 39 V N . 16327 1 199 . 1 1 40 40 LEU C C 13 176.29 0.00 . . . . . . 40 L C . 16327 1 200 . 1 1 40 40 LEU CA C 13 55.24 0.10 . . . . . . 40 L CA . 16327 1 201 . 1 1 40 40 LEU CB C 13 42.05 0.06 . . . . . . 40 L CB . 16327 1 202 . 1 1 40 40 LEU CD1 C 13 26.02 0.10 . . . . . . 40 L CD . 16327 1 203 . 1 1 40 40 LEU CD2 C 13 26.02 0.10 . . . . . . 40 L CD . 16327 1 204 . 1 1 40 40 LEU CG C 13 27.19 0.11 . . . . . . 40 L CG . 16327 1 205 . 1 1 40 40 LEU N N 15 115.01 0.21 . . . . . . 40 L N . 16327 1 206 . 1 1 41 41 HIS C C 13 176.71 0.07 . . . . . . 41 H C . 16327 1 207 . 1 1 41 41 HIS CA C 13 55.78 0.09 . . . . . . 41 H CA . 16327 1 208 . 1 1 41 41 HIS CB C 13 25.58 0.00 . . . . . . 41 H CB . 16327 1 209 . 1 1 41 41 HIS CG C 13 131.22 0.09 . . . . . . 41 H CG . 16327 1 210 . 1 1 41 41 HIS N N 15 112.04 0.26 . . . . . . 41 H N . 16327 1 211 . 1 1 42 42 ILE CA C 13 65.13 0.09 . . . . . . 42 I CA . 16327 1 212 . 1 1 42 42 ILE CB C 13 35.67 0.08 . . . . . . 42 I CB . 16327 1 213 . 1 1 42 42 ILE CD1 C 13 9.90 0.01 . . . . . . 42 I CD1 . 16327 1 214 . 1 1 42 42 ILE CG1 C 13 27.12 0.02 . . . . . . 42 I CG1 . 16327 1 215 . 1 1 42 42 ILE CG2 C 13 16.80 0.02 . . . . . . 42 I CG2 . 16327 1 216 . 1 1 42 42 ILE N N 15 120.46 0.00 . . . . . . 42 I N . 16327 1 217 . 1 1 43 43 SER C C 13 176.46 0.01 . . . . . . 43 S C . 16327 1 218 . 1 1 43 43 SER CA C 13 57.54 0.02 . . . . . . 43 S CA . 16327 1 219 . 1 1 43 43 SER CB C 13 61.41 0.04 . . . . . . 43 S CB . 16327 1 220 . 1 1 44 44 ASP C C 13 177.94 0.00 . . . . . . 44 D C . 16327 1 221 . 1 1 44 44 ASP CA C 13 57.49 0.01 . . . . . . 44 D CA . 16327 1 222 . 1 1 44 44 ASP CB C 13 40.31 0.00 . . . . . . 44 D CB . 16327 1 223 . 1 1 44 44 ASP N N 15 120.79 0.11 . . . . . . 44 D N . 16327 1 224 . 1 1 45 45 ASN C C 13 178.35 0.02 . . . . . . 45 N C . 16327 1 225 . 1 1 45 45 ASN CA C 13 56.93 0.00 . . . . . . 45 N CA . 16327 1 226 . 1 1 45 45 ASN CB C 13 40.08 0.02 . . . . . . 45 N CB . 16327 1 227 . 1 1 46 46 VAL C C 13 178.09 0.12 . . . . . . 46 V C . 16327 1 228 . 1 1 46 46 VAL CA C 13 66.78 0.07 . . . . . . 46 V CA . 16327 1 229 . 1 1 46 46 VAL CB C 13 31.94 0.16 . . . . . . 46 V CB . 16327 1 230 . 1 1 46 46 VAL CG1 C 13 24.29 0.19 . . . . . . 46 V CG1 . 16327 1 231 . 1 1 46 46 VAL CG2 C 13 22.49 0.00 . . . . . . 46 V CG2 . 16327 1 232 . 1 1 46 46 VAL N N 15 120.29 0.06 . . . . . . 46 V N . 16327 1 233 . 1 1 47 47 LYS C C 13 179.25 0.09 . . . . . . 47 K C . 16327 1 234 . 1 1 47 47 LYS CA C 13 60.22 0.14 . . . . . . 47 K CA . 16327 1 235 . 1 1 47 47 LYS CB C 13 32.61 0.10 . . . . . . 47 K CB . 16327 1 236 . 1 1 47 47 LYS CG C 13 25.33 0.19 . . . . . . 47 K CG . 16327 1 237 . 1 1 47 47 LYS N N 15 119.81 0.29 . . . . . . 47 K N . 16327 1 238 . 1 1 48 48 LYS C C 13 177.60 0.09 . . . . . . 48 K C . 16327 1 239 . 1 1 48 48 LYS CA C 13 58.63 0.23 . . . . . . 48 K CA . 16327 1 240 . 1 1 48 48 LYS CB C 13 33.05 0.04 . . . . . . 48 K CB . 16327 1 241 . 1 1 48 48 LYS N N 15 115.09 0.19 . . . . . . 48 K N . 16327 1 242 . 1 1 49 49 LYS CA C 13 55.74 0.08 . . . . . . 49 K CA . 16327 1 243 . 1 1 49 49 LYS N N 15 116.81 0.21 . . . . . . 49 K N . 16327 1 244 . 1 1 50 50 LEU C C 13 174.40 0.00 . . . . . . 50 L C . 16327 1 245 . 1 1 50 50 LEU CA C 13 53.03 0.26 . . . . . . 50 L CA . 16327 1 246 . 1 1 50 50 LEU CB C 13 41.37 0.04 . . . . . . 50 L CB . 16327 1 247 . 1 1 50 50 LEU CG C 13 25.85 0.06 . . . . . . 50 L CG . 16327 1 248 . 1 1 50 50 LEU N N 15 120.56 0.03 . . . . . . 50 L N . 16327 1 249 . 1 1 53 53 GLY C C 13 174.13 0.29 . . . . . . 53 G C . 16327 1 250 . 1 1 53 53 GLY CA C 13 45.55 0.25 . . . . . . 53 G CA . 16327 1 251 . 1 1 53 53 GLY N N 15 110.92 0.08 . . . . . . 53 G N . 16327 1 252 . 1 1 54 54 VAL C C 13 174.41 0.00 . . . . . . 54 V C . 16327 1 253 . 1 1 54 54 VAL CA C 13 62.55 0.13 . . . . . . 54 V CA . 16327 1 254 . 1 1 54 54 VAL CB C 13 31.84 0.06 . . . . . . 54 V CB . 16327 1 255 . 1 1 54 54 VAL CG1 C 13 22.27 0.00 . . . . . . 54 V CG1 . 16327 1 256 . 1 1 54 54 VAL CG2 C 13 21.72 0.00 . . . . . . 54 V CG2 . 16327 1 257 . 1 1 54 54 VAL N N 15 121.69 0.04 . . . . . . 54 V N . 16327 1 258 . 1 1 56 56 MET C C 13 175.49 0.14 . . . . . . 56 M C . 16327 1 259 . 1 1 56 56 MET CA C 13 55.01 0.00 . . . . . . 56 M CA . 16327 1 260 . 1 1 56 56 MET CB C 13 34.36 0.00 . . . . . . 56 M CB . 16327 1 261 . 1 1 57 57 THR C C 13 171.90 0.11 . . . . . . 57 T C . 16327 1 262 . 1 1 57 57 THR CA C 13 62.90 0.16 . . . . . . 57 T CA . 16327 1 263 . 1 1 57 57 THR CB C 13 70.31 0.14 . . . . . . 57 T CB . 16327 1 264 . 1 1 57 57 THR CG2 C 13 22.60 0.07 . . . . . . 57 T CG2 . 16327 1 265 . 1 1 57 57 THR N N 15 123.01 0.12 . . . . . . 57 T N . 16327 1 266 . 1 1 58 58 LYS CA C 13 55.06 0.00 . . . . . . 58 K CA . 16327 1 267 . 1 1 59 59 TYR C C 13 173.17 0.13 . . . . . . 59 Y C . 16327 1 268 . 1 1 59 59 TYR CA C 13 52.08 0.13 . . . . . . 59 Y CA . 16327 1 269 . 1 1 59 59 TYR CB C 13 40.96 0.03 . . . . . . 59 Y CB . 16327 1 270 . 1 1 59 59 TYR CD1 C 13 130.84 0.00 . . . . . . 59 Y CD1 . 16327 1 271 . 1 1 59 59 TYR CD2 C 13 131.73 0.01 . . . . . . 59 Y CD2 . 16327 1 272 . 1 1 59 59 TYR CG C 13 129.88 0.03 . . . . . . 59 Y CG . 16327 1 273 . 1 1 59 59 TYR N N 15 124.54 0.00 . . . . . . 59 Y N . 16327 1 274 . 1 1 60 60 HIS C C 13 174.88 0.13 . . . . . . 60 H C . 16327 1 275 . 1 1 60 60 HIS CA C 13 56.20 0.14 . . . . . . 60 H CA . 16327 1 276 . 1 1 60 60 HIS CB C 13 30.65 0.25 . . . . . . 60 H CB . 16327 1 277 . 1 1 60 60 HIS CE1 C 13 139.01 0.07 . . . . . . 60 H CE1 . 16327 1 278 . 1 1 60 60 HIS CG C 13 128.14 0.16 . . . . . . 60 H CG . 16327 1 279 . 1 1 60 60 HIS N N 15 123.50 0.16 . . . . . . 60 H N . 16327 1 280 . 1 1 61 61 VAL C C 13 175.59 0.26 . . . . . . 61 V C . 16327 1 281 . 1 1 61 61 VAL CA C 13 57.86 0.12 . . . . . . 61 V CA . 16327 1 282 . 1 1 61 61 VAL CB C 13 34.33 0.17 . . . . . . 61 V CB . 16327 1 283 . 1 1 61 61 VAL CG1 C 13 21.71 0.10 . . . . . . 61 V CG1 . 16327 1 284 . 1 1 61 61 VAL CG2 C 13 17.42 0.11 . . . . . . 61 V CG2 . 16327 1 285 . 1 1 61 61 VAL N N 15 111.47 0.20 . . . . . . 61 V N . 16327 1 286 . 1 1 63 63 PHE CA C 13 58.02 0.03 . . . . . . 63 F CA . 16327 1 287 . 1 1 63 63 PHE N N 15 111.08 0.00 . . . . . . 63 F N . 16327 1 288 . 1 1 64 64 MET C C 13 177.46 0.00 . . . . . . 64 M C . 16327 1 289 . 1 1 64 64 MET CA C 13 54.35 0.00 . . . . . . 64 M CA . 16327 1 290 . 1 1 65 65 GLY C C 13 175.50 0.00 . . . . . . 65 G C . 16327 1 291 . 1 1 65 65 GLY CA C 13 47.46 0.06 . . . . . . 65 G CA . 16327 1 292 . 1 1 65 65 GLY N N 15 111.30 0.00 . . . . . . 65 G N . 16327 1 293 . 1 1 66 66 GLY C C 13 176.93 0.10 . . . . . . 66 G C . 16327 1 294 . 1 1 66 66 GLY CA C 13 45.58 0.06 . . . . . . 66 G CA . 16327 1 295 . 1 1 66 66 GLY N N 15 109.22 0.00 . . . . . . 66 G N . 16327 1 296 . 1 1 67 67 ASP C C 13 177.91 0.25 . . . . . . 67 D C . 16327 1 297 . 1 1 67 67 ASP CA C 13 57.67 0.14 . . . . . . 67 D CA . 16327 1 298 . 1 1 67 67 ASP CB C 13 39.86 0.05 . . . . . . 67 D CB . 16327 1 299 . 1 1 67 67 ASP CG C 13 176.74 0.00 . . . . . . 67 D CG . 16327 1 300 . 1 1 67 67 ASP N N 15 128.19 0.08 . . . . . . 67 D N . 16327 1 301 . 1 1 68 68 LEU C C 13 179.24 0.12 . . . . . . 68 L C . 16327 1 302 . 1 1 68 68 LEU CA C 13 57.00 0.21 . . . . . . 68 L CA . 16327 1 303 . 1 1 68 68 LEU CB C 13 42.19 0.18 . . . . . . 68 L CB . 16327 1 304 . 1 1 68 68 LEU CG C 13 27.27 0.07 . . . . . . 68 L CG . 16327 1 305 . 1 1 68 68 LEU N N 15 120.45 0.12 . . . . . . 68 L N . 16327 1 306 . 1 1 69 69 GLY C C 13 176.41 0.19 . . . . . . 69 G C . 16327 1 307 . 1 1 69 69 GLY CA C 13 48.25 0.12 . . . . . . 69 G CA . 16327 1 308 . 1 1 69 69 GLY N N 15 107.15 0.13 . . . . . . 69 G N . 16327 1 309 . 1 1 70 70 LYS CA C 13 59.83 0.07 . . . . . . 70 K CA . 16327 1 310 . 1 1 70 70 LYS CB C 13 31.84 0.00 . . . . . . 70 K CB . 16327 1 311 . 1 1 70 70 LYS N N 15 121.49 0.34 . . . . . . 70 K N . 16327 1 312 . 1 1 72 72 LEU C C 13 178.05 0.00 . . . . . . 72 L C . 16327 1 313 . 1 1 72 72 LEU CA C 13 57.67 0.17 . . . . . . 72 L CA . 16327 1 314 . 1 1 72 72 LEU CB C 13 42.68 0.04 . . . . . . 72 L CB . 16327 1 315 . 1 1 72 72 LEU CG C 13 28.31 0.01 . . . . . . 72 L CG . 16327 1 316 . 1 1 73 73 THR C C 13 176.63 0.12 . . . . . . 73 T C . 16327 1 317 . 1 1 73 73 THR CA C 13 66.96 0.21 . . . . . . 73 T CA . 16327 1 318 . 1 1 73 73 THR CB C 13 68.59 0.13 . . . . . . 73 T CB . 16327 1 319 . 1 1 73 73 THR CG2 C 13 22.11 0.15 . . . . . . 73 T CG2 . 16327 1 320 . 1 1 73 73 THR N N 15 119.73 0.18 . . . . . . 73 T N . 16327 1 321 . 1 1 74 74 GLN C C 13 177.54 0.10 . . . . . . 74 Q C . 16327 1 322 . 1 1 74 74 GLN CA C 13 59.58 0.15 . . . . . . 74 Q CA . 16327 1 323 . 1 1 74 74 GLN CB C 13 25.99 0.09 . . . . . . 74 Q CB . 16327 1 324 . 1 1 74 74 GLN CD C 13 177.45 0.02 . . . . . . 74 Q CD . 16327 1 325 . 1 1 74 74 GLN CG C 13 31.03 0.16 . . . . . . 74 Q CG . 16327 1 326 . 1 1 74 74 GLN N N 15 125.36 0.15 . . . . . . 74 Q N . 16327 1 327 . 1 1 74 74 GLN NE2 N 15 108.38 0.07 . . . . . . 74 Q NE2 . 16327 1 328 . 1 1 75 75 ALA C C 13 179.81 0.08 . . . . . . 75 A C . 16327 1 329 . 1 1 75 75 ALA CA C 13 54.91 0.13 . . . . . . 75 A CA . 16327 1 330 . 1 1 75 75 ALA CB C 13 20.12 0.10 . . . . . . 75 A CB . 16327 1 331 . 1 1 75 75 ALA N N 15 123.41 0.14 . . . . . . 75 A N . 16327 1 332 . 1 1 76 76 TRP C C 13 177.76 0.14 . . . . . . 76 W C . 16327 1 333 . 1 1 76 76 TRP CA C 13 59.12 0.08 . . . . . . 76 W CA . 16327 1 334 . 1 1 76 76 TRP CB C 13 29.71 0.06 . . . . . . 76 W CB . 16327 1 335 . 1 1 76 76 TRP CD1 C 13 127.99 0.13 . . . . . . 76 W CD1 . 16327 1 336 . 1 1 76 76 TRP CD2 C 13 129.38 0.03 . . . . . . 76 W CD2 . 16327 1 337 . 1 1 76 76 TRP CE2 C 13 139.98 0.12 . . . . . . 76 W CE2 . 16327 1 338 . 1 1 76 76 TRP CE3 C 13 121.71 0.04 . . . . . . 76 W CE3 . 16327 1 339 . 1 1 76 76 TRP CG C 13 111.25 0.04 . . . . . . 76 W CG . 16327 1 340 . 1 1 76 76 TRP N N 15 120.62 0.13 . . . . . . 76 W N . 16327 1 341 . 1 1 76 76 TRP NE1 N 15 128.84 0.09 . . . . . . 76 W NE1 . 16327 1 342 . 1 1 77 77 ALA C C 13 179.01 0.17 . . . . . . 77 A C . 16327 1 343 . 1 1 77 77 ALA CA C 13 55.29 0.14 . . . . . . 77 A CA . 16327 1 344 . 1 1 77 77 ALA CB C 13 20.28 0.04 . . . . . . 77 A CB . 16327 1 345 . 1 1 77 77 ALA N N 15 120.17 0.23 . . . . . . 77 A N . 16327 1 346 . 1 1 78 78 VAL C C 13 177.27 0.13 . . . . . . 78 V C . 16327 1 347 . 1 1 78 78 VAL CA C 13 67.30 0.18 . . . . . . 78 V CA . 16327 1 348 . 1 1 78 78 VAL CB C 13 30.31 0.04 . . . . . . 78 V CB . 16327 1 349 . 1 1 78 78 VAL CG1 C 13 23.66 0.07 . . . . . . 78 V CG1 . 16327 1 350 . 1 1 78 78 VAL CG2 C 13 22.35 0.05 . . . . . . 78 V CG2 . 16327 1 351 . 1 1 78 78 VAL N N 15 119.79 0.16 . . . . . . 78 V N . 16327 1 352 . 1 1 79 79 ALA C C 13 179.84 0.08 . . . . . . 79 A C . 16327 1 353 . 1 1 79 79 ALA CA C 13 55.09 0.13 . . . . . . 79 A CA . 16327 1 354 . 1 1 79 79 ALA CB C 13 17.77 0.09 . . . . . . 79 A CB . 16327 1 355 . 1 1 79 79 ALA N N 15 121.08 0.21 . . . . . . 79 A N . 16327 1 356 . 1 1 80 80 MET C C 13 179.41 0.14 . . . . . . 80 M C . 16327 1 357 . 1 1 80 80 MET CA C 13 58.61 0.14 . . . . . . 80 M CA . 16327 1 358 . 1 1 80 80 MET CB C 13 34.53 0.06 . . . . . . 80 M CB . 16327 1 359 . 1 1 80 80 MET CG C 13 30.95 0.25 . . . . . . 80 M CG . 16327 1 360 . 1 1 80 80 MET N N 15 115.95 0.20 . . . . . . 80 M N . 16327 1 361 . 1 1 81 81 ALA C C 13 180.15 0.04 . . . . . . 81 A C . 16327 1 362 . 1 1 81 81 ALA CA C 13 54.80 0.13 . . . . . . 81 A CA . 16327 1 363 . 1 1 81 81 ALA CB C 13 18.12 0.14 . . . . . . 81 A CB . 16327 1 364 . 1 1 81 81 ALA N N 15 123.80 0.21 . . . . . . 81 A N . 16327 1 365 . 1 1 82 82 LEU C C 13 177.50 0.11 . . . . . . 82 L C . 16327 1 366 . 1 1 82 82 LEU CA C 13 54.63 0.13 . . . . . . 82 L CA . 16327 1 367 . 1 1 82 82 LEU CB C 13 43.19 0.17 . . . . . . 82 L CB . 16327 1 368 . 1 1 82 82 LEU CD1 C 13 21.96 0.05 . . . . . . 82 L CD . 16327 1 369 . 1 1 82 82 LEU CD2 C 13 21.96 0.05 . . . . . . 82 L CD . 16327 1 370 . 1 1 82 82 LEU CG C 13 26.97 0.08 . . . . . . 82 L CG . 16327 1 371 . 1 1 82 82 LEU N N 15 113.52 0.20 . . . . . . 82 L N . 16327 1 372 . 1 1 83 83 GLY C C 13 176.89 0.09 . . . . . . 83 G C . 16327 1 373 . 1 1 83 83 GLY CA C 13 47.39 0.20 . . . . . . 83 G CA . 16327 1 374 . 1 1 83 83 GLY N N 15 111.39 0.15 . . . . . . 83 G N . 16327 1 375 . 1 1 84 84 VAL C C 13 176.82 0.07 . . . . . . 84 V C . 16327 1 376 . 1 1 84 84 VAL CA C 13 59.42 0.12 . . . . . . 84 V CA . 16327 1 377 . 1 1 84 84 VAL CB C 13 31.65 0.09 . . . . . . 84 V CB . 16327 1 378 . 1 1 84 84 VAL CG1 C 13 20.46 0.07 . . . . . . 84 V CG1 . 16327 1 379 . 1 1 84 84 VAL CG2 C 13 19.22 0.09 . . . . . . 84 V CG2 . 16327 1 380 . 1 1 84 84 VAL N N 15 108.82 0.15 . . . . . . 84 V N . 16327 1 381 . 1 1 85 85 GLU C C 13 179.65 0.12 . . . . . . 85 E C . 16327 1 382 . 1 1 85 85 GLU CA C 13 61.96 0.12 . . . . . . 85 E CA . 16327 1 383 . 1 1 85 85 GLU CB C 13 29.43 0.10 . . . . . . 85 E CB . 16327 1 384 . 1 1 85 85 GLU CD C 13 184.07 0.00 . . . . . . 85 E CD . 16327 1 385 . 1 1 85 85 GLU CG C 13 36.47 0.05 . . . . . . 85 E CG . 16327 1 386 . 1 1 85 85 GLU N N 15 126.74 0.19 . . . . . . 85 E N . 16327 1 387 . 1 1 86 86 ASP C C 13 177.32 0.12 . . . . . . 86 D C . 16327 1 388 . 1 1 86 86 ASP CA C 13 55.95 0.18 . . . . . . 86 D CA . 16327 1 389 . 1 1 86 86 ASP CB C 13 39.83 0.10 . . . . . . 86 D CB . 16327 1 390 . 1 1 86 86 ASP CG C 13 179.93 0.21 . . . . . . 86 D CG . 16327 1 391 . 1 1 86 86 ASP N N 15 116.35 0.14 . . . . . . 86 D N . 16327 1 392 . 1 1 87 87 LYS C C 13 178.02 0.07 . . . . . . 87 K C . 16327 1 393 . 1 1 87 87 LYS CA C 13 57.30 0.17 . . . . . . 87 K CA . 16327 1 394 . 1 1 87 87 LYS CB C 13 34.27 0.13 . . . . . . 87 K CB . 16327 1 395 . 1 1 87 87 LYS CD C 13 29.44 0.09 . . . . . . 87 K CD . 16327 1 396 . 1 1 87 87 LYS CE C 13 39.81 0.04 . . . . . . 87 K CE . 16327 1 397 . 1 1 87 87 LYS CG C 13 25.32 0.10 . . . . . . 87 K CG . 16327 1 398 . 1 1 87 87 LYS N N 15 117.20 0.15 . . . . . . 87 K N . 16327 1 399 . 1 1 88 88 VAL C C 13 176.12 0.07 . . . . . . 88 V C . 16327 1 400 . 1 1 88 88 VAL CA C 13 60.93 0.17 . . . . . . 88 V CA . 16327 1 401 . 1 1 88 88 VAL CB C 13 32.93 0.14 . . . . . . 88 V CB . 16327 1 402 . 1 1 88 88 VAL CG1 C 13 19.48 0.14 . . . . . . 88 V CG1 . 16327 1 403 . 1 1 88 88 VAL CG2 C 13 17.61 0.08 . . . . . . 88 V CG2 . 16327 1 404 . 1 1 88 88 VAL N N 15 104.04 0.14 . . . . . . 88 V N . 16327 1 405 . 1 1 89 89 THR C C 13 175.17 0.11 . . . . . . 89 T C . 16327 1 406 . 1 1 89 89 THR CA C 13 69.28 0.22 . . . . . . 89 T CA . 16327 1 407 . 1 1 89 89 THR CB C 13 69.76 0.15 . . . . . . 89 T CB . 16327 1 408 . 1 1 89 89 THR CG2 C 13 21.27 0.12 . . . . . . 89 T CG2 . 16327 1 409 . 1 1 89 89 THR N N 15 120.85 0.21 . . . . . . 89 T N . 16327 1 410 . 1 1 90 90 VAL C C 13 175.97 0.12 . . . . . . 90 V C . 16327 1 411 . 1 1 90 90 VAL CA C 13 69.41 0.20 . . . . . . 90 V CA . 16327 1 412 . 1 1 90 90 VAL CB C 13 28.88 0.21 . . . . . . 90 V CB . 16327 1 413 . 1 1 90 90 VAL CG1 C 13 24.36 0.02 . . . . . . 90 V CG1 . 16327 1 414 . 1 1 90 90 VAL CG2 C 13 21.46 0.14 . . . . . . 90 V CG2 . 16327 1 415 . 1 1 90 90 VAL N N 15 120.28 0.10 . . . . . . 90 V N . 16327 1 416 . 1 1 91 91 PRO C C 13 181.10 0.15 . . . . . . 91 P C . 16327 1 417 . 1 1 91 91 PRO CA C 13 65.92 0.17 . . . . . . 91 P CA . 16327 1 418 . 1 1 91 91 PRO CB C 13 31.63 0.25 . . . . . . 91 P CB . 16327 1 419 . 1 1 91 91 PRO CD C 13 49.09 0.10 . . . . . . 91 P CD . 16327 1 420 . 1 1 91 91 PRO CG C 13 27.82 0.17 . . . . . . 91 P CG . 16327 1 421 . 1 1 91 91 PRO N N 15 133.86 0.20 . . . . . . 91 P N . 16327 1 422 . 1 1 92 92 LEU C C 13 177.88 0.18 . . . . . . 92 L C . 16327 1 423 . 1 1 92 92 LEU CA C 13 58.08 0.11 . . . . . . 92 L CA . 16327 1 424 . 1 1 92 92 LEU CB C 13 40.10 0.07 . . . . . . 92 L CB . 16327 1 425 . 1 1 92 92 LEU CD1 C 13 22.93 0.07 . . . . . . 92 L CD . 16327 1 426 . 1 1 92 92 LEU CD2 C 13 22.93 0.07 . . . . . . 92 L CD . 16327 1 427 . 1 1 92 92 LEU CG C 13 27.00 0.04 . . . . . . 92 L CG . 16327 1 428 . 1 1 92 92 LEU N N 15 120.18 0.15 . . . . . . 92 L N . 16327 1 429 . 1 1 93 93 PHE C C 13 180.06 0.17 . . . . . . 93 F C . 16327 1 430 . 1 1 93 93 PHE CA C 13 63.99 0.16 . . . . . . 93 F CA . 16327 1 431 . 1 1 93 93 PHE CB C 13 39.52 0.18 . . . . . . 93 F CB . 16327 1 432 . 1 1 93 93 PHE CD1 C 13 132.13 0.01 . . . . . . 93 F CD . 16327 1 433 . 1 1 93 93 PHE CD2 C 13 132.13 0.01 . . . . . . 93 F CD . 16327 1 434 . 1 1 93 93 PHE CG C 13 141.57 0.11 . . . . . . 93 F CG . 16327 1 435 . 1 1 93 93 PHE N N 15 120.05 0.23 . . . . . . 93 F N . 16327 1 436 . 1 1 94 94 GLU C C 13 180.40 0.12 . . . . . . 94 E C . 16327 1 437 . 1 1 94 94 GLU CA C 13 59.42 0.31 . . . . . . 94 E CA . 16327 1 438 . 1 1 94 94 GLU CB C 13 29.63 0.06 . . . . . . 94 E CB . 16327 1 439 . 1 1 94 94 GLU CG C 13 40.00 0.00 . . . . . . 94 E CG . 16327 1 440 . 1 1 94 94 GLU N N 15 116.17 0.11 . . . . . . 94 E N . 16327 1 441 . 1 1 95 95 GLY C C 13 175.82 0.17 . . . . . . 95 G C . 16327 1 442 . 1 1 95 95 GLY CA C 13 46.68 0.17 . . . . . . 95 G CA . 16327 1 443 . 1 1 95 95 GLY N N 15 108.30 0.07 . . . . . . 95 G N . 16327 1 444 . 1 1 96 96 VAL C C 13 178.19 0.05 . . . . . . 96 V C . 16327 1 445 . 1 1 96 96 VAL CA C 13 66.46 0.23 . . . . . . 96 V CA . 16327 1 446 . 1 1 96 96 VAL CB C 13 32.19 0.07 . . . . . . 96 V CB . 16327 1 447 . 1 1 96 96 VAL CG1 C 13 23.61 0.06 . . . . . . 96 V CG1 . 16327 1 448 . 1 1 96 96 VAL CG2 C 13 21.84 0.13 . . . . . . 96 V CG2 . 16327 1 449 . 1 1 96 96 VAL N N 15 119.71 0.26 . . . . . . 96 V N . 16327 1 450 . 1 1 98 98 LYS C C 13 177.28 0.05 . . . . . . 98 K C . 16327 1 451 . 1 1 98 98 LYS CA C 13 57.81 0.00 . . . . . . 98 K CA . 16327 1 452 . 1 1 98 98 LYS CB C 13 34.43 0.19 . . . . . . 98 K CB . 16327 1 453 . 1 1 99 99 THR C C 13 175.60 0.07 . . . . . . 99 T C . 16327 1 454 . 1 1 99 99 THR CA C 13 62.21 0.14 . . . . . . 99 T CA . 16327 1 455 . 1 1 99 99 THR CB C 13 68.62 0.21 . . . . . . 99 T CB . 16327 1 456 . 1 1 99 99 THR CG2 C 13 22.23 0.09 . . . . . . 99 T CG2 . 16327 1 457 . 1 1 99 99 THR N N 15 107.44 0.20 . . . . . . 99 T N . 16327 1 458 . 1 1 100 100 GLN C C 13 175.36 0.16 . . . . . . 100 Q C . 16327 1 459 . 1 1 100 100 GLN CA C 13 57.33 0.21 . . . . . . 100 Q CA . 16327 1 460 . 1 1 100 100 GLN CB C 13 25.56 0.18 . . . . . . 100 Q CB . 16327 1 461 . 1 1 100 100 GLN CG C 13 34.39 0.09 . . . . . . 100 Q CG . 16327 1 462 . 1 1 100 100 GLN N N 15 114.75 0.20 . . . . . . 100 Q N . 16327 1 463 . 1 1 101 101 THR C C 13 175.33 0.10 . . . . . . 101 T C . 16327 1 464 . 1 1 101 101 THR CA C 13 60.88 0.14 . . . . . . 101 T CA . 16327 1 465 . 1 1 101 101 THR CB C 13 68.78 0.17 . . . . . . 101 T CB . 16327 1 466 . 1 1 101 101 THR CG2 C 13 22.89 0.07 . . . . . . 101 T CG2 . 16327 1 467 . 1 1 101 101 THR N N 15 106.06 0.27 . . . . . . 101 T N . 16327 1 468 . 1 1 102 102 ILE C C 13 174.01 0.18 . . . . . . 102 I C . 16327 1 469 . 1 1 102 102 ILE CA C 13 60.84 0.14 . . . . . . 102 I CA . 16327 1 470 . 1 1 102 102 ILE CB C 13 37.01 0.11 . . . . . . 102 I CB . 16327 1 471 . 1 1 102 102 ILE CD1 C 13 14.81 0.12 . . . . . . 102 I CD1 . 16327 1 472 . 1 1 102 102 ILE CG1 C 13 27.19 0.04 . . . . . . 102 I CG1 . 16327 1 473 . 1 1 102 102 ILE CG2 C 13 17.46 0.06 . . . . . . 102 I CG2 . 16327 1 474 . 1 1 102 102 ILE N N 15 121.05 0.14 . . . . . . 102 I N . 16327 1 475 . 1 1 103 103 ARG C C 13 175.36 0.19 . . . . . . 103 R C . 16327 1 476 . 1 1 103 103 ARG CA C 13 55.28 0.17 . . . . . . 103 R CA . 16327 1 477 . 1 1 103 103 ARG CB C 13 32.71 0.00 . . . . . . 103 R CB . 16327 1 478 . 1 1 103 103 ARG CD C 13 40.93 0.00 . . . . . . 103 R CD . 16327 1 479 . 1 1 103 103 ARG CG C 13 27.18 0.00 . . . . . . 103 R CG . 16327 1 480 . 1 1 103 103 ARG N N 15 126.00 0.14 . . . . . . 103 R N . 16327 1 481 . 1 1 104 104 SER C C 13 174.53 0.10 . . . . . . 104 S C . 16327 1 482 . 1 1 104 104 SER CA C 13 56.80 0.22 . . . . . . 104 S CA . 16327 1 483 . 1 1 104 104 SER CB C 13 67.28 0.12 . . . . . . 104 S CB . 16327 1 484 . 1 1 104 104 SER N N 15 115.11 0.27 . . . . . . 104 S N . 16327 1 485 . 1 1 105 105 ALA C C 13 180.84 0.08 . . . . . . 105 A C . 16327 1 486 . 1 1 105 105 ALA CA C 13 55.30 0.14 . . . . . . 105 A CA . 16327 1 487 . 1 1 105 105 ALA CB C 13 16.94 0.06 . . . . . . 105 A CB . 16327 1 488 . 1 1 105 105 ALA N N 15 123.73 0.11 . . . . . . 105 A N . 16327 1 489 . 1 1 106 106 SER C C 13 176.34 0.07 . . . . . . 106 S C . 16327 1 490 . 1 1 106 106 SER CA C 13 61.55 0.14 . . . . . . 106 S CA . 16327 1 491 . 1 1 106 106 SER CB C 13 62.26 0.08 . . . . . . 106 S CB . 16327 1 492 . 1 1 106 106 SER N N 15 116.14 0.14 . . . . . . 106 S N . 16327 1 493 . 1 1 107 107 ASP C C 13 179.12 0.19 . . . . . . 107 D C . 16327 1 494 . 1 1 107 107 ASP CA C 13 57.01 0.12 . . . . . . 107 D CA . 16327 1 495 . 1 1 107 107 ASP CB C 13 42.51 0.26 . . . . . . 107 D CB . 16327 1 496 . 1 1 107 107 ASP N N 15 120.34 0.16 . . . . . . 107 D N . 16327 1 497 . 1 1 108 108 ILE C C 13 176.99 0.19 . . . . . . 108 I C . 16327 1 498 . 1 1 108 108 ILE CA C 13 65.77 0.15 . . . . . . 108 I CA . 16327 1 499 . 1 1 108 108 ILE CB C 13 38.28 0.08 . . . . . . 108 I CB . 16327 1 500 . 1 1 108 108 ILE CD1 C 13 15.30 0.06 . . . . . . 108 I CD1 . 16327 1 501 . 1 1 108 108 ILE CG1 C 13 28.97 0.13 . . . . . . 108 I CG1 . 16327 1 502 . 1 1 108 108 ILE CG2 C 13 18.42 0.06 . . . . . . 108 I CG2 . 16327 1 503 . 1 1 108 108 ILE N N 15 120.13 0.10 . . . . . . 108 I N . 16327 1 504 . 1 1 109 109 ARG C C 13 177.64 0.15 . . . . . . 109 R C . 16327 1 505 . 1 1 109 109 ARG CA C 13 59.19 0.27 . . . . . . 109 R CA . 16327 1 506 . 1 1 109 109 ARG CB C 13 29.97 0.18 . . . . . . 109 R CB . 16327 1 507 . 1 1 109 109 ARG CD C 13 43.27 0.06 . . . . . . 109 R CD . 16327 1 508 . 1 1 109 109 ARG CZ C 13 159.73 0.03 . . . . . . 109 R CZ . 16327 1 509 . 1 1 109 109 ARG N N 15 121.05 0.19 . . . . . . 109 R N . 16327 1 510 . 1 1 110 110 ASP C C 13 179.32 0.32 . . . . . . 110 D C . 16327 1 511 . 1 1 110 110 ASP CA C 13 57.59 0.21 . . . . . . 110 D CA . 16327 1 512 . 1 1 110 110 ASP CB C 13 40.17 0.09 . . . . . . 110 D CB . 16327 1 513 . 1 1 110 110 ASP CG C 13 180.00 0.00 . . . . . . 110 D CG . 16327 1 514 . 1 1 110 110 ASP N N 15 116.51 0.15 . . . . . . 110 D N . 16327 1 515 . 1 1 111 111 VAL C C 13 179.27 0.11 . . . . . . 111 V C . 16327 1 516 . 1 1 111 111 VAL CA C 13 66.43 0.13 . . . . . . 111 V CA . 16327 1 517 . 1 1 111 111 VAL CB C 13 30.89 0.10 . . . . . . 111 V CB . 16327 1 518 . 1 1 111 111 VAL CG1 C 13 23.60 0.07 . . . . . . 111 V CG1 . 16327 1 519 . 1 1 111 111 VAL CG2 C 13 21.71 0.06 . . . . . . 111 V CG2 . 16327 1 520 . 1 1 111 111 VAL N N 15 120.27 0.17 . . . . . . 111 V N . 16327 1 521 . 1 1 112 112 PHE C C 13 177.81 0.09 . . . . . . 112 F C . 16327 1 522 . 1 1 112 112 PHE CA C 13 62.05 0.16 . . . . . . 112 F CA . 16327 1 523 . 1 1 112 112 PHE CB C 13 38.10 0.18 . . . . . . 112 F CB . 16327 1 524 . 1 1 112 112 PHE CG C 13 142.33 0.04 . . . . . . 112 F CG . 16327 1 525 . 1 1 112 112 PHE N N 15 120.54 0.13 . . . . . . 112 F N . 16327 1 526 . 1 1 113 113 ILE C C 13 182.26 0.13 . . . . . . 113 I C . 16327 1 527 . 1 1 113 113 ILE CA C 13 63.66 0.14 . . . . . . 113 I CA . 16327 1 528 . 1 1 113 113 ILE CB C 13 37.94 0.06 . . . . . . 113 I CB . 16327 1 529 . 1 1 113 113 ILE CD1 C 13 13.74 0.19 . . . . . . 113 I CD1 . 16327 1 530 . 1 1 113 113 ILE CG1 C 13 28.30 0.09 . . . . . . 113 I CG1 . 16327 1 531 . 1 1 113 113 ILE CG2 C 13 17.12 0.09 . . . . . . 113 I CG2 . 16327 1 532 . 1 1 113 113 ILE N N 15 122.05 0.14 . . . . . . 113 I N . 16327 1 533 . 1 1 114 114 ASN C C 13 176.24 0.14 . . . . . . 114 N C . 16327 1 534 . 1 1 114 114 ASN CA C 13 55.61 0.18 . . . . . . 114 N CA . 16327 1 535 . 1 1 114 114 ASN CB C 13 38.17 0.16 . . . . . . 114 N CB . 16327 1 536 . 1 1 114 114 ASN CG C 13 176.66 0.10 . . . . . . 114 N CG . 16327 1 537 . 1 1 114 114 ASN N N 15 120.41 0.12 . . . . . . 114 N N . 16327 1 538 . 1 1 115 115 ALA C C 13 177.04 0.08 . . . . . . 115 A C . 16327 1 539 . 1 1 115 115 ALA CA C 13 51.92 0.18 . . . . . . 115 A CA . 16327 1 540 . 1 1 115 115 ALA CB C 13 18.90 0.06 . . . . . . 115 A CB . 16327 1 541 . 1 1 115 115 ALA N N 15 120.93 0.17 . . . . . . 115 A N . 16327 1 542 . 1 1 116 116 GLY C C 13 173.90 0.11 . . . . . . 116 G C . 16327 1 543 . 1 1 116 116 GLY CA C 13 45.26 0.16 . . . . . . 116 G CA . 16327 1 544 . 1 1 116 116 GLY N N 15 105.75 0.21 . . . . . . 116 G N . 16327 1 545 . 1 1 117 117 ILE C C 13 175.25 0.18 . . . . . . 117 I C . 16327 1 546 . 1 1 117 117 ILE CA C 13 61.03 0.17 . . . . . . 117 I CA . 16327 1 547 . 1 1 117 117 ILE CB C 13 37.63 0.09 . . . . . . 117 I CB . 16327 1 548 . 1 1 117 117 ILE CD1 C 13 14.67 0.09 . . . . . . 117 I CD1 . 16327 1 549 . 1 1 117 117 ILE CG1 C 13 25.83 0.00 . . . . . . 117 I CG1 . 16327 1 550 . 1 1 117 117 ILE CG2 C 13 20.60 0.09 . . . . . . 117 I CG2 . 16327 1 551 . 1 1 117 117 ILE N N 15 125.36 0.16 . . . . . . 117 I N . 16327 1 552 . 1 1 118 118 LYS C C 13 179.24 0.10 . . . . . . 118 K C . 16327 1 553 . 1 1 118 118 LYS CA C 13 56.86 0.17 . . . . . . 118 K CA . 16327 1 554 . 1 1 118 118 LYS CB C 13 32.64 0.10 . . . . . . 118 K CB . 16327 1 555 . 1 1 118 118 LYS CG C 13 25.60 0.09 . . . . . . 118 K CG . 16327 1 556 . 1 1 118 118 LYS N N 15 125.85 0.19 . . . . . . 118 K N . 16327 1 557 . 1 1 119 119 GLY C C 13 175.09 0.13 . . . . . . 119 G C . 16327 1 558 . 1 1 119 119 GLY CA C 13 48.32 0.16 . . . . . . 119 G CA . 16327 1 559 . 1 1 119 119 GLY N N 15 113.61 0.28 . . . . . . 119 G N . 16327 1 560 . 1 1 120 120 GLU C C 13 180.12 0.07 . . . . . . 120 E C . 16327 1 561 . 1 1 120 120 GLU CA C 13 59.54 0.09 . . . . . . 120 E CA . 16327 1 562 . 1 1 120 120 GLU CB C 13 28.63 0.00 . . . . . . 120 E CB . 16327 1 563 . 1 1 120 120 GLU N N 15 117.26 0.26 . . . . . . 120 E N . 16327 1 564 . 1 1 121 121 GLU C C 13 179.38 0.22 . . . . . . 121 E C . 16327 1 565 . 1 1 121 121 GLU CA C 13 58.30 0.03 . . . . . . 121 E CA . 16327 1 566 . 1 1 121 121 GLU CB C 13 29.67 0.09 . . . . . . 121 E CB . 16327 1 567 . 1 1 121 121 GLU N N 15 120.94 0.07 . . . . . . 121 E N . 16327 1 568 . 1 1 122 122 TYR C C 13 177.01 0.00 . . . . . . 122 Y C . 16327 1 569 . 1 1 122 122 TYR CA C 13 62.87 0.20 . . . . . . 122 Y CA . 16327 1 570 . 1 1 122 122 TYR CB C 13 38.02 0.08 . . . . . . 122 Y CB . 16327 1 571 . 1 1 122 122 TYR CE2 C 13 115.79 0.00 . . . . . . 122 Y CD1 . 16327 1 572 . 1 1 122 122 TYR CE1 C 13 117.64 0.02 . . . . . . 122 Y CE1 . 16327 1 573 . 1 1 122 122 TYR CG C 13 127.05 0.01 . . . . . . 122 Y CG . 16327 1 574 . 1 1 122 122 TYR N N 15 122.68 0.33 . . . . . . 122 Y N . 16327 1 575 . 1 1 123 123 ASP C C 13 178.70 0.19 . . . . . . 123 D C . 16327 1 576 . 1 1 123 123 ASP CA C 13 57.40 0.14 . . . . . . 123 D CA . 16327 1 577 . 1 1 123 123 ASP CB C 13 39.79 0.12 . . . . . . 123 D CB . 16327 1 578 . 1 1 123 123 ASP CG C 13 180.06 0.00 . . . . . . 123 D CG . 16327 1 579 . 1 1 123 123 ASP N N 15 119.04 0.19 . . . . . . 123 D N . 16327 1 580 . 1 1 124 124 ALA CA C 13 54.64 0.19 . . . . . . 124 A CA . 16327 1 581 . 1 1 124 124 ALA CB C 13 18.14 0.08 . . . . . . 124 A CB . 16327 1 582 . 1 1 124 124 ALA N N 15 121.03 0.10 . . . . . . 124 A N . 16327 1 583 . 1 1 125 125 ALA C C 13 181.09 0.17 . . . . . . 125 A C . 16327 1 584 . 1 1 125 125 ALA CA C 13 55.06 0.24 . . . . . . 125 A CA . 16327 1 585 . 1 1 125 125 ALA CB C 13 18.47 0.07 . . . . . . 125 A CB . 16327 1 586 . 1 1 125 125 ALA N N 15 119.62 0.01 . . . . . . 125 A N . 16327 1 587 . 1 1 126 126 TRP C C 13 176.01 0.11 . . . . . . 126 W C . 16327 1 588 . 1 1 126 126 TRP CA C 13 61.52 0.12 . . . . . . 126 W CA . 16327 1 589 . 1 1 126 126 TRP CB C 13 29.12 0.35 . . . . . . 126 W CB . 16327 1 590 . 1 1 126 126 TRP CD1 C 13 127.66 0.17 . . . . . . 126 W CD1 . 16327 1 591 . 1 1 126 126 TRP CD2 C 13 128.62 0.08 . . . . . . 126 W CD2 . 16327 1 592 . 1 1 126 126 TRP CE2 C 13 138.76 0.14 . . . . . . 126 W CE2 . 16327 1 593 . 1 1 126 126 TRP CE3 C 13 122.73 0.06 . . . . . . 126 W CE3 . 16327 1 594 . 1 1 126 126 TRP CG C 13 109.51 0.07 . . . . . . 126 W CG . 16327 1 595 . 1 1 126 126 TRP N N 15 121.89 0.20 . . . . . . 126 W N . 16327 1 596 . 1 1 126 126 TRP NE1 N 15 130.95 0.08 . . . . . . 126 W NE1 . 16327 1 597 . 1 1 127 127 ASN C C 13 174.72 0.22 . . . . . . 127 N C . 16327 1 598 . 1 1 127 127 ASN CA C 13 53.44 0.17 . . . . . . 127 N CA . 16327 1 599 . 1 1 127 127 ASN CB C 13 40.31 0.13 . . . . . . 127 N CB . 16327 1 600 . 1 1 127 127 ASN CG C 13 177.46 0.09 . . . . . . 127 N CG . 16327 1 601 . 1 1 127 127 ASN N N 15 110.72 0.16 . . . . . . 127 N N . 16327 1 602 . 1 1 128 128 SER C C 13 175.51 0.00 . . . . . . 128 S C . 16327 1 603 . 1 1 128 128 SER CA C 13 59.33 0.23 . . . . . . 128 S CA . 16327 1 604 . 1 1 128 128 SER CB C 13 65.68 0.05 . . . . . . 128 S CB . 16327 1 605 . 1 1 128 128 SER N N 15 116.52 0.30 . . . . . . 128 S N . 16327 1 606 . 1 1 129 129 PHE C C 13 178.81 0.25 . . . . . . 129 F C . 16327 1 607 . 1 1 129 129 PHE CA C 13 61.70 0.06 . . . . . . 129 F CA . 16327 1 608 . 1 1 129 129 PHE CB C 13 38.13 0.00 . . . . . . 129 F CB . 16327 1 609 . 1 1 129 129 PHE CG C 13 137.40 0.02 . . . . . . 129 F CG . 16327 1 610 . 1 1 129 129 PHE N N 15 123.91 0.00 . . . . . . 129 F N . 16327 1 611 . 1 1 130 130 VAL C C 13 177.18 0.04 . . . . . . 130 V C . 16327 1 612 . 1 1 130 130 VAL CA C 13 67.13 0.09 . . . . . . 130 V CA . 16327 1 613 . 1 1 130 130 VAL CB C 13 31.55 0.00 . . . . . . 130 V CB . 16327 1 614 . 1 1 130 130 VAL N N 15 119.92 0.28 . . . . . . 130 V N . 16327 1 615 . 1 1 131 131 VAL C C 13 177.46 0.01 . . . . . . 131 V C . 16327 1 616 . 1 1 131 131 VAL CA C 13 67.20 0.17 . . . . . . 131 V CA . 16327 1 617 . 1 1 131 131 VAL CB C 13 31.53 0.04 . . . . . . 131 V CB . 16327 1 618 . 1 1 131 131 VAL CG1 C 13 23.80 0.04 . . . . . . 131 V CG1 . 16327 1 619 . 1 1 131 131 VAL CG2 C 13 22.39 0.02 . . . . . . 131 V CG2 . 16327 1 620 . 1 1 131 131 VAL N N 15 121.15 0.08 . . . . . . 131 V N . 16327 1 621 . 1 1 132 132 LYS C C 13 180.34 0.07 . . . . . . 132 K C . 16327 1 622 . 1 1 132 132 LYS CA C 13 59.89 0.19 . . . . . . 132 K CA . 16327 1 623 . 1 1 132 132 LYS CB C 13 31.95 0.03 . . . . . . 132 K CB . 16327 1 624 . 1 1 132 132 LYS N N 15 120.32 0.06 . . . . . . 132 K N . 16327 1 625 . 1 1 133 133 SER C C 13 176.69 0.25 . . . . . . 133 S C . 16327 1 626 . 1 1 133 133 SER CA C 13 61.21 0.18 . . . . . . 133 S CA . 16327 1 627 . 1 1 133 133 SER CB C 13 62.14 0.11 . . . . . . 133 S CB . 16327 1 628 . 1 1 133 133 SER N N 15 115.23 0.33 . . . . . . 133 S N . 16327 1 629 . 1 1 134 134 LEU C C 13 181.36 0.11 . . . . . . 134 L C . 16327 1 630 . 1 1 134 134 LEU CA C 13 57.64 0.12 . . . . . . 134 L CA . 16327 1 631 . 1 1 134 134 LEU CB C 13 44.21 0.17 . . . . . . 134 L CB . 16327 1 632 . 1 1 134 134 LEU CD1 C 13 22.73 0.00 . . . . . . 134 L CD . 16327 1 633 . 1 1 134 134 LEU CD2 C 13 22.73 0.00 . . . . . . 134 L CD . 16327 1 634 . 1 1 134 134 LEU CG C 13 27.41 0.08 . . . . . . 134 L CG . 16327 1 635 . 1 1 134 134 LEU N N 15 124.00 0.16 . . . . . . 134 L N . 16327 1 636 . 1 1 135 135 VAL C C 13 177.13 0.10 . . . . . . 135 V C . 16327 1 637 . 1 1 135 135 VAL CA C 13 69.06 0.12 . . . . . . 135 V CA . 16327 1 638 . 1 1 135 135 VAL CB C 13 31.46 0.27 . . . . . . 135 V CB . 16327 1 639 . 1 1 135 135 VAL CG1 C 13 23.77 0.10 . . . . . . 135 V CG1 . 16327 1 640 . 1 1 135 135 VAL CG2 C 13 21.12 0.13 . . . . . . 135 V CG2 . 16327 1 641 . 1 1 135 135 VAL N N 15 123.27 0.16 . . . . . . 135 V N . 16327 1 642 . 1 1 136 136 ALA C C 13 180.91 0.07 . . . . . . 136 A C . 16327 1 643 . 1 1 136 136 ALA CA C 13 55.09 0.22 . . . . . . 136 A CA . 16327 1 644 . 1 1 136 136 ALA CB C 13 17.83 0.20 . . . . . . 136 A CB . 16327 1 645 . 1 1 136 136 ALA N N 15 121.22 0.10 . . . . . . 136 A N . 16327 1 646 . 1 1 137 137 GLN C C 13 179.31 0.04 . . . . . . 137 Q C . 16327 1 647 . 1 1 137 137 GLN CA C 13 59.30 0.12 . . . . . . 137 Q CA . 16327 1 648 . 1 1 137 137 GLN CB C 13 29.65 0.13 . . . . . . 137 Q CB . 16327 1 649 . 1 1 137 137 GLN CG C 13 33.81 0.00 . . . . . . 137 Q CG . 16327 1 650 . 1 1 137 137 GLN N N 15 118.70 0.12 . . . . . . 137 Q N . 16327 1 651 . 1 1 138 138 GLN CA C 13 59.86 0.08 . . . . . . 138 Q CA . 16327 1 652 . 1 1 138 138 GLN N N 15 119.35 0.08 . . . . . . 138 Q N . 16327 1 653 . 1 1 139 139 GLU CA C 13 59.83 0.14 . . . . . . 139 E CA . 16327 1 654 . 1 1 139 139 GLU N N 15 121.28 0.00 . . . . . . 139 E N . 16327 1 655 . 1 1 140 140 LYS C C 13 177.73 0.01 . . . . . . 140 K C . 16327 1 656 . 1 1 140 140 LYS CA C 13 58.96 0.06 . . . . . . 140 K CA . 16327 1 657 . 1 1 140 140 LYS CB C 13 32.68 0.00 . . . . . . 140 K CB . 16327 1 658 . 1 1 140 140 LYS CG C 13 24.79 0.11 . . . . . . 140 K CG . 16327 1 659 . 1 1 140 140 LYS N N 15 122.25 0.08 . . . . . . 140 K N . 16327 1 660 . 1 1 141 141 ALA C C 13 179.56 0.07 . . . . . . 141 A C . 16327 1 661 . 1 1 141 141 ALA CA C 13 55.01 0.14 . . . . . . 141 A CA . 16327 1 662 . 1 1 141 141 ALA CB C 13 18.43 0.11 . . . . . . 141 A CB . 16327 1 663 . 1 1 141 141 ALA N N 15 119.73 0.04 . . . . . . 141 A N . 16327 1 664 . 1 1 142 142 ALA C C 13 178.95 0.23 . . . . . . 142 A C . 16327 1 665 . 1 1 142 142 ALA CA C 13 54.43 0.12 . . . . . . 142 A CA . 16327 1 666 . 1 1 142 142 ALA CB C 13 18.04 0.20 . . . . . . 142 A CB . 16327 1 667 . 1 1 142 142 ALA N N 15 117.20 0.11 . . . . . . 142 A N . 16327 1 668 . 1 1 143 143 ALA C C 13 182.47 0.05 . . . . . . 143 A C . 16327 1 669 . 1 1 143 143 ALA CA C 13 54.55 0.11 . . . . . . 143 A CA . 16327 1 670 . 1 1 143 143 ALA CB C 13 18.06 0.03 . . . . . . 143 A CB . 16327 1 671 . 1 1 143 143 ALA N N 15 121.02 0.07 . . . . . . 143 A N . 16327 1 672 . 1 1 144 144 ASP C C 13 178.29 0.14 . . . . . . 144 D C . 16327 1 673 . 1 1 144 144 ASP CA C 13 57.38 0.13 . . . . . . 144 D CA . 16327 1 674 . 1 1 144 144 ASP CB C 13 40.27 0.20 . . . . . . 144 D CB . 16327 1 675 . 1 1 144 144 ASP CG C 13 180.04 0.03 . . . . . . 144 D CG . 16327 1 676 . 1 1 144 144 ASP N N 15 120.87 0.11 . . . . . . 144 D N . 16327 1 677 . 1 1 145 145 VAL C C 13 174.01 0.17 . . . . . . 145 V C . 16327 1 678 . 1 1 145 145 VAL CA C 13 60.30 0.15 . . . . . . 145 V CA . 16327 1 679 . 1 1 145 145 VAL CB C 13 30.89 0.09 . . . . . . 145 V CB . 16327 1 680 . 1 1 145 145 VAL CG1 C 13 20.28 0.17 . . . . . . 145 V CG1 . 16327 1 681 . 1 1 145 145 VAL CG2 C 13 19.09 0.05 . . . . . . 145 V CG2 . 16327 1 682 . 1 1 145 145 VAL N N 15 108.52 0.21 . . . . . . 145 V N . 16327 1 683 . 1 1 146 146 GLN C C 13 175.46 0.10 . . . . . . 146 Q C . 16327 1 684 . 1 1 146 146 GLN CA C 13 55.95 0.12 . . . . . . 146 Q CA . 16327 1 685 . 1 1 146 146 GLN CB C 13 26.17 0.08 . . . . . . 146 Q CB . 16327 1 686 . 1 1 146 146 GLN N N 15 118.23 0.19 . . . . . . 146 Q N . 16327 1 687 . 1 1 147 147 LEU CA C 13 56.35 0.18 . . . . . . 147 L CA . 16327 1 688 . 1 1 147 147 LEU CB C 13 43.07 0.08 . . . . . . 147 L CB . 16327 1 689 . 1 1 147 147 LEU CG C 13 26.90 0.03 . . . . . . 147 L CG . 16327 1 690 . 1 1 147 147 LEU N N 15 117.96 0.21 . . . . . . 147 L N . 16327 1 691 . 1 1 148 148 ARG C C 13 175.84 0.14 . . . . . . 148 R C . 16327 1 692 . 1 1 148 148 ARG CA C 13 55.04 0.10 . . . . . . 148 R CA . 16327 1 693 . 1 1 148 148 ARG CB C 13 31.98 0.15 . . . . . . 148 R CB . 16327 1 694 . 1 1 148 148 ARG CG C 13 26.98 0.26 . . . . . . 148 R CG . 16327 1 695 . 1 1 148 148 ARG N N 15 123.37 0.09 . . . . . . 148 R N . 16327 1 696 . 1 1 149 149 GLY C C 13 171.08 0.21 . . . . . . 149 G C . 16327 1 697 . 1 1 149 149 GLY CA C 13 45.37 0.12 . . . . . . 149 G CA . 16327 1 698 . 1 1 149 149 GLY N N 15 106.00 0.20 . . . . . . 149 G N . 16327 1 699 . 1 1 150 150 VAL C C 13 173.04 0.11 . . . . . . 150 V C . 16327 1 700 . 1 1 150 150 VAL CA C 13 57.95 0.12 . . . . . . 150 V CA . 16327 1 701 . 1 1 150 150 VAL CB C 13 34.94 0.10 . . . . . . 150 V CB . 16327 1 702 . 1 1 150 150 VAL CG1 C 13 25.88 0.11 . . . . . . 150 V CG1 . 16327 1 703 . 1 1 150 150 VAL CG2 C 13 19.03 0.07 . . . . . . 150 V CG2 . 16327 1 704 . 1 1 150 150 VAL N N 15 110.55 0.32 . . . . . . 150 V N . 16327 1 705 . 1 1 151 151 PRO C C 13 175.92 0.10 . . . . . . 151 P C . 16327 1 706 . 1 1 151 151 PRO CA C 13 62.45 0.15 . . . . . . 151 P CA . 16327 1 707 . 1 1 151 151 PRO CB C 13 35.79 0.21 . . . . . . 151 P CB . 16327 1 708 . 1 1 151 151 PRO CD C 13 51.56 0.12 . . . . . . 151 P CD . 16327 1 709 . 1 1 151 151 PRO N N 15 133.84 0.20 . . . . . . 151 P N . 16327 1 710 . 1 1 152 152 ALA C C 13 174.79 0.13 . . . . . . 152 A C . 16327 1 711 . 1 1 152 152 ALA CA C 13 51.90 0.18 . . . . . . 152 A CA . 16327 1 712 . 1 1 152 152 ALA CB C 13 25.57 0.06 . . . . . . 152 A CB . 16327 1 713 . 1 1 152 152 ALA N N 15 122.80 0.18 . . . . . . 152 A N . 16327 1 714 . 1 1 153 153 MET C C 13 173.26 0.11 . . . . . . 153 M C . 16327 1 715 . 1 1 153 153 MET CA C 13 55.05 0.11 . . . . . . 153 M CA . 16327 1 716 . 1 1 153 153 MET CB C 13 36.93 0.11 . . . . . . 153 M CB . 16327 1 717 . 1 1 153 153 MET CG C 13 32.20 0.18 . . . . . . 153 M CG . 16327 1 718 . 1 1 153 153 MET N N 15 121.33 0.13 . . . . . . 153 M N . 16327 1 719 . 1 1 154 154 PHE C C 13 176.36 0.15 . . . . . . 154 F C . 16327 1 720 . 1 1 154 154 PHE CA C 13 55.96 0.17 . . . . . . 154 F CA . 16327 1 721 . 1 1 154 154 PHE CB C 13 43.91 0.00 . . . . . . 154 F CB . 16327 1 722 . 1 1 154 154 PHE CD1 C 13 131.58 0.24 . . . . . . 154 F CD1 . 16327 1 723 . 1 1 154 154 PHE CD2 C 13 130.15 0.02 . . . . . . 154 F CD2 . 16327 1 724 . 1 1 154 154 PHE CG C 13 139.72 0.07 . . . . . . 154 F CG . 16327 1 725 . 1 1 154 154 PHE N N 15 124.56 0.15 . . . . . . 154 F N . 16327 1 726 . 1 1 155 155 VAL C C 13 176.01 0.07 . . . . . . 155 V C . 16327 1 727 . 1 1 155 155 VAL CA C 13 60.84 0.16 . . . . . . 155 V CA . 16327 1 728 . 1 1 155 155 VAL CB C 13 34.91 0.12 . . . . . . 155 V CB . 16327 1 729 . 1 1 155 155 VAL CG1 C 13 22.80 0.10 . . . . . . 155 V CG1 . 16327 1 730 . 1 1 155 155 VAL CG2 C 13 20.44 0.07 . . . . . . 155 V CG2 . 16327 1 731 . 1 1 155 155 VAL N N 15 123.00 0.13 . . . . . . 155 V N . 16327 1 732 . 1 1 156 156 ASN C C 13 174.21 0.17 . . . . . . 156 N C . 16327 1 733 . 1 1 156 156 ASN CA C 13 54.70 0.13 . . . . . . 156 N CA . 16327 1 734 . 1 1 156 156 ASN CB C 13 37.50 0.10 . . . . . . 156 N CB . 16327 1 735 . 1 1 156 156 ASN CG C 13 177.27 0.02 . . . . . . 156 N CG . 16327 1 736 . 1 1 156 156 ASN N N 15 127.12 0.10 . . . . . . 156 N N . 16327 1 737 . 1 1 157 157 GLY C C 13 172.66 0.11 . . . . . . 157 G C . 16327 1 738 . 1 1 157 157 GLY CA C 13 46.53 0.19 . . . . . . 157 G CA . 16327 1 739 . 1 1 157 157 GLY N N 15 105.70 0.13 . . . . . . 157 G N . 16327 1 740 . 1 1 158 158 LYS C C 13 174.98 0.15 . . . . . . 158 K C . 16327 1 741 . 1 1 158 158 LYS CA C 13 57.24 0.16 . . . . . . 158 K CA . 16327 1 742 . 1 1 158 158 LYS CB C 13 37.59 0.07 . . . . . . 158 K CB . 16327 1 743 . 1 1 158 158 LYS N N 15 114.75 0.14 . . . . . . 158 K N . 16327 1 744 . 1 1 159 159 TYR C C 13 174.74 0.24 . . . . . . 159 Y C . 16327 1 745 . 1 1 159 159 TYR CA C 13 55.45 0.09 . . . . . . 159 Y CA . 16327 1 746 . 1 1 159 159 TYR CB C 13 42.81 0.12 . . . . . . 159 Y CB . 16327 1 747 . 1 1 159 159 TYR CE1 C 13 118.05 0.03 . . . . . . 159 Y CE1 . 16327 1 748 . 1 1 159 159 TYR CG C 13 128.78 0.05 . . . . . . 159 Y CG . 16327 1 749 . 1 1 159 159 TYR N N 15 117.65 0.11 . . . . . . 159 Y N . 16327 1 750 . 1 1 160 160 GLN C C 13 175.74 0.00 . . . . . . 160 Q C . 16327 1 751 . 1 1 160 160 GLN CA C 13 53.42 0.07 . . . . . . 160 Q CA . 16327 1 752 . 1 1 160 160 GLN CB C 13 30.72 0.06 . . . . . . 160 Q CB . 16327 1 753 . 1 1 160 160 GLN CD C 13 179.25 0.04 . . . . . . 160 Q CD . 16327 1 754 . 1 1 160 160 GLN CG C 13 32.47 0.00 . . . . . . 160 Q CG . 16327 1 755 . 1 1 160 160 GLN NE2 N 15 108.80 0.06 . . . . . . 160 Q NE2 . 16327 1 756 . 1 1 161 161 LEU C C 13 177.70 0.02 . . . . . . 161 L C . 16327 1 757 . 1 1 161 161 LEU CB C 13 40.54 0.05 . . . . . . 161 L CB . 16327 1 758 . 1 1 161 161 LEU CG C 13 28.26 0.06 . . . . . . 161 L CG . 16327 1 759 . 1 1 162 162 ASN C C 13 172.31 0.14 . . . . . . 162 N C . 16327 1 760 . 1 1 162 162 ASN CA C 13 49.85 0.17 . . . . . . 162 N CA . 16327 1 761 . 1 1 162 162 ASN CB C 13 38.56 0.12 . . . . . . 162 N CB . 16327 1 762 . 1 1 162 162 ASN CG C 13 177.49 0.14 . . . . . . 162 N CG . 16327 1 763 . 1 1 163 163 PRO C C 13 177.40 0.17 . . . . . . 163 P C . 16327 1 764 . 1 1 163 163 PRO CA C 13 64.79 0.20 . . . . . . 163 P CA . 16327 1 765 . 1 1 163 163 PRO CB C 13 32.46 0.22 . . . . . . 163 P CB . 16327 1 766 . 1 1 163 163 PRO CD C 13 50.79 0.09 . . . . . . 163 P CD . 16327 1 767 . 1 1 163 163 PRO CG C 13 27.85 0.20 . . . . . . 163 P CG . 16327 1 768 . 1 1 163 163 PRO N N 15 137.15 0.41 . . . . . . 163 P N . 16327 1 769 . 1 1 164 164 GLN C C 13 177.24 0.19 . . . . . . 164 Q C . 16327 1 770 . 1 1 164 164 GLN CA C 13 58.10 0.18 . . . . . . 164 Q CA . 16327 1 771 . 1 1 164 164 GLN CB C 13 28.02 0.04 . . . . . . 164 Q CB . 16327 1 772 . 1 1 164 164 GLN CD C 13 173.86 0.00 . . . . . . 164 Q CD . 16327 1 773 . 1 1 164 164 GLN N N 15 114.89 0.27 . . . . . . 164 Q N . 16327 1 774 . 1 1 165 165 GLY C C 13 173.66 0.26 . . . . . . 165 G C . 16327 1 775 . 1 1 165 165 GLY CA C 13 44.70 0.21 . . . . . . 165 G CA . 16327 1 776 . 1 1 165 165 GLY N N 15 107.20 0.22 . . . . . . 165 G N . 16327 1 777 . 1 1 166 166 MET C C 13 174.11 0.35 . . . . . . 166 M C . 16327 1 778 . 1 1 166 166 MET CA C 13 54.54 0.21 . . . . . . 166 M CA . 16327 1 779 . 1 1 166 166 MET CB C 13 34.51 0.18 . . . . . . 166 M CB . 16327 1 780 . 1 1 166 166 MET N N 15 119.54 0.35 . . . . . . 166 M N . 16327 1 781 . 1 1 167 167 ASP CA C 13 54.39 0.18 . . . . . . 167 D CA . 16327 1 782 . 1 1 167 167 ASP CB C 13 40.48 0.04 . . . . . . 167 D CB . 16327 1 783 . 1 1 167 167 ASP CG C 13 178.72 0.09 . . . . . . 167 D CG . 16327 1 784 . 1 1 167 167 ASP N N 15 121.08 0.31 . . . . . . 167 D N . 16327 1 785 . 1 1 168 168 THR C C 13 175.47 0.00 . . . . . . 168 T C . 16327 1 786 . 1 1 168 168 THR CA C 13 60.57 0.15 . . . . . . 168 T CA . 16327 1 787 . 1 1 168 168 THR CB C 13 68.83 0.08 . . . . . . 168 T CB . 16327 1 788 . 1 1 168 168 THR CG2 C 13 22.47 0.06 . . . . . . 168 T CG2 . 16327 1 789 . 1 1 168 168 THR N N 15 112.41 0.17 . . . . . . 168 T N . 16327 1 790 . 1 1 169 169 SER C C 13 174.43 0.07 . . . . . . 169 S C . 16327 1 791 . 1 1 169 169 SER CA C 13 61.08 0.07 . . . . . . 169 S CA . 16327 1 792 . 1 1 169 169 SER CB C 13 63.32 0.18 . . . . . . 169 S CB . 16327 1 793 . 1 1 170 170 ASN CA C 13 52.13 0.01 . . . . . . 170 N CA . 16327 1 794 . 1 1 171 171 MET C C 13 177.70 0.01 . . . . . . 171 M C . 16327 1 795 . 1 1 171 171 MET CB C 13 32.83 0.01 . . . . . . 171 M CB . 16327 1 796 . 1 1 173 173 VAL CA C 13 65.75 0.05 . . . . . . 173 V CA . 16327 1 797 . 1 1 173 173 VAL CB C 13 32.19 0.03 . . . . . . 173 V CB . 16327 1 798 . 1 1 173 173 VAL N N 15 121.57 0.04 . . . . . . 173 V N . 16327 1 799 . 1 1 174 174 PHE C C 13 176.24 0.00 . . . . . . 174 F C . 16327 1 800 . 1 1 174 174 PHE CA C 13 61.82 0.15 . . . . . . 174 F CA . 16327 1 801 . 1 1 174 174 PHE CG C 13 138.90 0.06 . . . . . . 174 F CG . 16327 1 802 . 1 1 174 174 PHE N N 15 121.58 0.00 . . . . . . 174 F N . 16327 1 803 . 1 1 175 175 VAL C C 13 177.62 0.14 . . . . . . 175 V C . 16327 1 804 . 1 1 175 175 VAL CA C 13 66.96 0.11 . . . . . . 175 V CA . 16327 1 805 . 1 1 175 175 VAL CB C 13 31.90 0.14 . . . . . . 175 V CB . 16327 1 806 . 1 1 175 175 VAL CG1 C 13 21.27 0.04 . . . . . . 175 V CG1 . 16327 1 807 . 1 1 175 175 VAL CG2 C 13 24.42 0.01 . . . . . . 175 V CG2 . 16327 1 808 . 1 1 175 175 VAL N N 15 116.91 0.09 . . . . . . 175 V N . 16327 1 809 . 1 1 176 176 GLN C C 13 178.43 0.30 . . . . . . 176 Q C . 16327 1 810 . 1 1 176 176 GLN CA C 13 58.84 0.26 . . . . . . 176 Q CA . 16327 1 811 . 1 1 176 176 GLN CB C 13 28.20 0.09 . . . . . . 176 Q CB . 16327 1 812 . 1 1 176 176 GLN CD C 13 180.16 0.02 . . . . . . 176 Q CD . 16327 1 813 . 1 1 176 176 GLN CG C 13 34.39 0.00 . . . . . . 176 Q CG . 16327 1 814 . 1 1 176 176 GLN N N 15 116.68 0.33 . . . . . . 176 Q N . 16327 1 815 . 1 1 176 176 GLN NE2 N 15 110.96 0.17 . . . . . . 176 Q NE2 . 16327 1 816 . 1 1 177 177 GLN C C 13 179.97 0.13 . . . . . . 177 Q C . 16327 1 817 . 1 1 177 177 GLN CA C 13 59.26 0.15 . . . . . . 177 Q CA . 16327 1 818 . 1 1 177 177 GLN CB C 13 28.17 0.04 . . . . . . 177 Q CB . 16327 1 819 . 1 1 177 177 GLN CG C 13 34.43 0.00 . . . . . . 177 Q CG . 16327 1 820 . 1 1 177 177 GLN N N 15 119.10 0.09 . . . . . . 177 Q N . 16327 1 821 . 1 1 178 178 TYR C C 13 177.90 0.12 . . . . . . 178 Y C . 16327 1 822 . 1 1 178 178 TYR CA C 13 61.91 0.08 . . . . . . 178 Y CA . 16327 1 823 . 1 1 178 178 TYR CB C 13 38.34 0.04 . . . . . . 178 Y CB . 16327 1 824 . 1 1 178 178 TYR CE1 C 13 117.36 0.03 . . . . . . 178 Y CE1 . 16327 1 825 . 1 1 178 178 TYR CG C 13 129.83 0.09 . . . . . . 178 Y CG . 16327 1 826 . 1 1 178 178 TYR N N 15 126.49 0.17 . . . . . . 178 Y N . 16327 1 827 . 1 1 179 179 ALA C C 13 179.68 0.07 . . . . . . 179 A C . 16327 1 828 . 1 1 179 179 ALA CA C 13 55.47 0.20 . . . . . . 179 A CA . 16327 1 829 . 1 1 179 179 ALA CB C 13 18.38 0.09 . . . . . . 179 A CB . 16327 1 830 . 1 1 179 179 ALA N N 15 120.20 0.13 . . . . . . 179 A N . 16327 1 831 . 1 1 180 180 ASP C C 13 179.74 0.03 . . . . . . 180 D C . 16327 1 832 . 1 1 180 180 ASP CA C 13 57.43 0.12 . . . . . . 180 D CA . 16327 1 833 . 1 1 180 180 ASP CB C 13 40.02 0.18 . . . . . . 180 D CB . 16327 1 834 . 1 1 180 180 ASP CG C 13 179.49 0.00 . . . . . . 180 D CG . 16327 1 835 . 1 1 180 180 ASP N N 15 118.72 0.20 . . . . . . 180 D N . 16327 1 836 . 1 1 181 181 THR C C 13 176.38 0.13 . . . . . . 181 T C . 16327 1 837 . 1 1 181 181 THR CA C 13 67.55 0.13 . . . . . . 181 T CA . 16327 1 838 . 1 1 181 181 THR CB C 13 67.57 0.06 . . . . . . 181 T CB . 16327 1 839 . 1 1 181 181 THR CG2 C 13 21.75 0.00 . . . . . . 181 T CG2 . 16327 1 840 . 1 1 181 181 THR N N 15 120.15 0.07 . . . . . . 181 T N . 16327 1 841 . 1 1 182 182 VAL C C 13 177.57 0.15 . . . . . . 182 V C . 16327 1 842 . 1 1 182 182 VAL CA C 13 67.67 0.19 . . . . . . 182 V CA . 16327 1 843 . 1 1 182 182 VAL CB C 13 30.70 0.26 . . . . . . 182 V CB . 16327 1 844 . 1 1 182 182 VAL CG1 C 13 24.07 0.29 . . . . . . 182 V CG1 . 16327 1 845 . 1 1 182 182 VAL CG2 C 13 22.48 0.19 . . . . . . 182 V CG2 . 16327 1 846 . 1 1 182 182 VAL N N 15 121.52 0.14 . . . . . . 182 V N . 16327 1 847 . 1 1 183 183 LYS CA C 13 60.54 0.00 . . . . . . 183 K CA . 16327 1 848 . 1 1 183 183 LYS N N 15 120.92 0.09 . . . . . . 183 K N . 16327 1 849 . 1 1 184 184 TYR C C 13 177.79 0.08 . . . . . . 184 Y C . 16327 1 850 . 1 1 184 184 TYR CA C 13 60.56 0.17 . . . . . . 184 Y CA . 16327 1 851 . 1 1 184 184 TYR CG C 13 129.96 0.09 . . . . . . 184 Y CG . 16327 1 852 . 1 1 184 184 TYR N N 15 120.10 0.00 . . . . . . 184 Y N . 16327 1 853 . 1 1 185 185 LEU C C 13 179.30 0.08 . . . . . . 185 L C . 16327 1 854 . 1 1 185 185 LEU CA C 13 56.59 0.10 . . . . . . 185 L CA . 16327 1 855 . 1 1 185 185 LEU CB C 13 42.20 0.09 . . . . . . 185 L CB . 16327 1 856 . 1 1 185 185 LEU CG C 13 25.72 0.04 . . . . . . 185 L CG . 16327 1 857 . 1 1 185 185 LEU N N 15 118.05 0.17 . . . . . . 185 L N . 16327 1 858 . 1 1 186 186 SER C C 13 175.70 0.14 . . . . . . 186 S C . 16327 1 859 . 1 1 186 186 SER CA C 13 61.85 0.10 . . . . . . 186 S CA . 16327 1 860 . 1 1 186 186 SER CB C 13 62.61 0.05 . . . . . . 186 S CB . 16327 1 861 . 1 1 186 186 SER N N 15 114.96 0.18 . . . . . . 186 S N . 16327 1 862 . 1 1 187 187 GLU C C 13 175.92 0.00 . . . . . . 187 E C . 16327 1 863 . 1 1 187 187 GLU CA C 13 56.11 0.11 . . . . . . 187 E CA . 16327 1 864 . 1 1 187 187 GLU CB C 13 30.14 0.00 . . . . . . 187 E CB . 16327 1 865 . 1 1 187 187 GLU CG C 13 36.82 0.00 . . . . . . 187 E CG . 16327 1 866 . 1 1 187 187 GLU N N 15 119.36 0.16 . . . . . . 187 E N . 16327 1 stop_ save_