data_6516 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6516 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID . ; NMR assignment of the holo-acyl carrier protein (PfACP) from malaria parasite Plasmodium falciparum ; . . 6516 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'NMR assignments' 6516 1 . PfACP 6516 1 . 'phosphopantetheine moiety' 6516 1 . 'triple resonance experiments' 6516 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6516 _Entry.Title ; NMR assignment of the holo-acyl carrier protein (PfACP) from malaria parasite Plasmodium falciparum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-19 _Entry.Accession_date 2005-02-21 _Entry.Last_release_date 2005-10-10 _Entry.Original_release_date 2005-09-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Alok Sharma . Kumar . 6516 2 Shailendra Sharma . Kumar . 6516 3 Namita Surolia . . . 6516 4 Siddhartha Sarma . P. . 6516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6516 coupling_constants 1 6516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 352 6516 '15N chemical shifts' 97 6516 '1H chemical shifts' 617 6516 'coupling constants' 79 6516 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 . . 2006-02-27 2006-02-27 'addition of minor form' . . 6516 3 . . 2005-11-09 2005-11-09 'update shift table' . . 6516 2 . . 2005-10-10 2005-10-10 'update shift table' . . 6516 1 . . 2005-09-01 2005-02-09 'original release' . . 6516 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6516 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16132833 _Citation.Full_citation . _Citation.Title 'NMR Assignment of the Holo-ACP from Malaria Parasite Plasmodium Falciparum' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 3 _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 260 _Citation.Page_last 260 _Citation.Year 2005 _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 Alok Sharma . Kumar . 6516 1 2 Shailendra Sharma . Kumar . 6516 1 3 Namita Surolia . . . 6516 1 4 Siddhartha Sarma . P. . 6516 1 stop_ save_ save_cited_references_within_the_entry_1 _Citation.Sf_category citations _Citation.Sf_framecode cited_references_within_the_entry_1 _Citation.Entry_ID 6516 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure and Backbone Dynamics of the Holo Form of the Frenolicin Acyl Carrier Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 16 _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 4648 _Citation.Page_last 4657 _Citation.Year 2003 _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 Qing Li . . . 6516 2 2 Chaitan Khosla . . . 6516 2 3 Joseph Puglisi . D. . 6516 2 4 Corey Liu . W. . 6516 2 stop_ save_ save_reference_cited_withih_the_entry_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_cited_withih_the_entry_2 _Citation.Entry_ID 6516 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Heteronuclear multidimensional NMR experiments for the structure determination of proteins in solution employing pulsed field gradients ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Prog. Nucl. Magn. Reson. Spectrosc.' _Citation.Journal_name_full . _Citation.Journal_volume 34 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 93 _Citation.Page_last 158 _Citation.Year 1999 _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 Michael Sattler . . . 6516 3 2 jurgen Schleucher . . . 6516 3 3 Christian Griesinger . . . 6516 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6516 _Assembly.ID 1 _Assembly.Name 'holo-acyl carrier protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'holo-Acyl Carrier Protein from Plasmodium falciparum' _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 'Polypeptide from Plasmodium falciparum, major conformer' 1 $Polypeptide_from_Plasmodium_falciparum . . yes native no no . . 'native, monomer' 6516 1 2 'Polypeptide from Plasmodium falciparum, minor conformer' 1 $Polypeptide_from_Plasmodium_falciparum . . yes native no no . . 'native, monomer' 6516 1 3 '4'-phosphopantetheine prosthetic group, major conformer' 2 $PNS . . no . no no . . . 6516 1 4 '4'-phosphopantetheine prosthetic group, minor conformer' 2 $PNS . . no . no no . . . 6516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Polypeptide_from_Plasmodium_falciparum _Entity.Sf_category entity _Entity.Sf_framecode Polypeptide_from_Plasmodium_falciparum _Entity.Entry_ID 6516 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'holo-acyl carrier protein from Plasmodium falciparum' _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 ; LKSTFDDIKKIISKQLSVEE DKIQMNSNFTKDLGADSLDL VELIMALEEKFNVTISDQDA LKINTVQDAIDYIEKNNKQ ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9006.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 16506 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 2 no BMRB 16529 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 3 no BMRB 16530 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 4 no BMRB 16531 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 5 no BMRB 16532 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 6 no BMRB 16533 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 7 no BMRB 16661 . TP-ACP . . . . . 100.00 121 100.00 100.00 7.32e-45 . . . . 6516 1 8 no PDB 2FQ0 . "Solution Structure Of Major Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 9 no PDB 2FQ2 . "Solution Structure Of Minor Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" . . . . . 100.00 79 100.00 100.00 3.26e-45 . . . . 6516 1 10 no PDB 3GZL . "Crystal Structure Of Holo Pfacp Disulfide-Linked Dimer" . . . . . 100.00 81 100.00 100.00 2.48e-45 . . . . 6516 1 11 no PDB 3GZM . "Crystal Structure Of Holo Pfacp Reduced Monomer" . . . . . 100.00 81 100.00 100.00 2.48e-45 . . . . 6516 1 12 no EMBL CDO62314 . "acyl carrier protein [Plasmodium reichenowi]" . . . . . 100.00 137 100.00 100.00 1.33e-44 . . . . 6516 1 13 no GB AAC63959 . "acyl carrier protein precursor [Plasmodium falciparum]" . . . . . 100.00 137 100.00 100.00 1.26e-44 . . . . 6516 1 14 no GB AAC71866 . "apicoplast ACP [Plasmodium falciparum 3D7]" . . . . . 100.00 137 100.00 100.00 1.26e-44 . . . . 6516 1 15 no GB ETW20884 . "acyl carrier protein [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" . . . . . 100.00 128 100.00 100.00 7.55e-45 . . . . 6516 1 16 no GB ETW27965 . "acyl carrier protein [Plasmodium falciparum FCH/4]" . . . . . 100.00 295 100.00 100.00 3.01e-43 . . . . 6516 1 17 no GB ETW39040 . "acyl carrier protein [Plasmodium falciparum Tanzania (2000708)]" . . . . . 100.00 137 100.00 100.00 1.25e-44 . . . . 6516 1 18 no REF XP_001349595 . "apicoplast ACP [Plasmodium falciparum 3D7]" . . . . . 100.00 137 100.00 100.00 1.26e-44 . . . . 6516 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 . LEU . 6516 1 2 . LYS . 6516 1 3 . SER . 6516 1 4 . THR . 6516 1 5 . PHE . 6516 1 6 . ASP . 6516 1 7 . ASP . 6516 1 8 . ILE . 6516 1 9 . LYS . 6516 1 10 . LYS . 6516 1 11 . ILE . 6516 1 12 . ILE . 6516 1 13 . SER . 6516 1 14 . LYS . 6516 1 15 . GLN . 6516 1 16 . LEU . 6516 1 17 . SER . 6516 1 18 . VAL . 6516 1 19 . GLU . 6516 1 20 . GLU . 6516 1 21 . ASP . 6516 1 22 . LYS . 6516 1 23 . ILE . 6516 1 24 . GLN . 6516 1 25 . MET . 6516 1 26 . ASN . 6516 1 27 . SER . 6516 1 28 . ASN . 6516 1 29 . PHE . 6516 1 30 . THR . 6516 1 31 . LYS . 6516 1 32 . ASP . 6516 1 33 . LEU . 6516 1 34 . GLY . 6516 1 35 . ALA . 6516 1 36 . ASP . 6516 1 37 . SER . 6516 1 38 . LEU . 6516 1 39 . ASP . 6516 1 40 . LEU . 6516 1 41 . VAL . 6516 1 42 . GLU . 6516 1 43 . LEU . 6516 1 44 . ILE . 6516 1 45 . MET . 6516 1 46 . ALA . 6516 1 47 . LEU . 6516 1 48 . GLU . 6516 1 49 . GLU . 6516 1 50 . LYS . 6516 1 51 . PHE . 6516 1 52 . ASN . 6516 1 53 . VAL . 6516 1 54 . THR . 6516 1 55 . ILE . 6516 1 56 . SER . 6516 1 57 . ASP . 6516 1 58 . GLN . 6516 1 59 . ASP . 6516 1 60 . ALA . 6516 1 61 . LEU . 6516 1 62 . LYS . 6516 1 63 . ILE . 6516 1 64 . ASN . 6516 1 65 . THR . 6516 1 66 . VAL . 6516 1 67 . GLN . 6516 1 68 . ASP . 6516 1 69 . ALA . 6516 1 70 . ILE . 6516 1 71 . ASP . 6516 1 72 . TYR . 6516 1 73 . ILE . 6516 1 74 . GLU . 6516 1 75 . LYS . 6516 1 76 . ASN . 6516 1 77 . ASN . 6516 1 78 . LYS . 6516 1 79 . GLN . 6516 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 . LEU 1 1 6516 1 . LYS 2 2 6516 1 . SER 3 3 6516 1 . THR 4 4 6516 1 . PHE 5 5 6516 1 . ASP 6 6 6516 1 . ASP 7 7 6516 1 . ILE 8 8 6516 1 . LYS 9 9 6516 1 . LYS 10 10 6516 1 . ILE 11 11 6516 1 . ILE 12 12 6516 1 . SER 13 13 6516 1 . LYS 14 14 6516 1 . GLN 15 15 6516 1 . LEU 16 16 6516 1 . SER 17 17 6516 1 . VAL 18 18 6516 1 . GLU 19 19 6516 1 . GLU 20 20 6516 1 . ASP 21 21 6516 1 . LYS 22 22 6516 1 . ILE 23 23 6516 1 . GLN 24 24 6516 1 . MET 25 25 6516 1 . ASN 26 26 6516 1 . SER 27 27 6516 1 . ASN 28 28 6516 1 . PHE 29 29 6516 1 . THR 30 30 6516 1 . LYS 31 31 6516 1 . ASP 32 32 6516 1 . LEU 33 33 6516 1 . GLY 34 34 6516 1 . ALA 35 35 6516 1 . ASP 36 36 6516 1 . SER 37 37 6516 1 . LEU 38 38 6516 1 . ASP 39 39 6516 1 . LEU 40 40 6516 1 . VAL 41 41 6516 1 . GLU 42 42 6516 1 . LEU 43 43 6516 1 . ILE 44 44 6516 1 . MET 45 45 6516 1 . ALA 46 46 6516 1 . LEU 47 47 6516 1 . GLU 48 48 6516 1 . GLU 49 49 6516 1 . LYS 50 50 6516 1 . PHE 51 51 6516 1 . ASN 52 52 6516 1 . VAL 53 53 6516 1 . THR 54 54 6516 1 . ILE 55 55 6516 1 . SER 56 56 6516 1 . ASP 57 57 6516 1 . GLN 58 58 6516 1 . ASP 59 59 6516 1 . ALA 60 60 6516 1 . LEU 61 61 6516 1 . LYS 62 62 6516 1 . ILE 63 63 6516 1 . ASN 64 64 6516 1 . THR 65 65 6516 1 . VAL 66 66 6516 1 . GLN 67 67 6516 1 . ASP 68 68 6516 1 . ALA 69 69 6516 1 . ILE 70 70 6516 1 . ASP 71 71 6516 1 . TYR 72 72 6516 1 . ILE 73 73 6516 1 . GLU 74 74 6516 1 . LYS 75 75 6516 1 . ASN 76 76 6516 1 . ASN 77 77 6516 1 . LYS 78 78 6516 1 . GLN 79 79 6516 1 stop_ save_ save_PNS _Entity.Sf_category entity _Entity.Sf_framecode PNS _Entity.Entry_ID 6516 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PNS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PNS . 6516 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6516 _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 $Polypeptide_from_Plasmodium_falciparum . 5833 organism . 'Plasmodium falciparum' 'Plasmodium falciparum' . . Eukaryota Metazoa Plasmodium falciparum . . . . . . . . . . . . . . . . . . . . . 6516 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 6516 _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 $Polypeptide_from_Plasmodium_falciparum . 'recombinant technology' . . 'protein expressed in Novagen pET system in Escherichia coli strain BL21(DE3)' . . . . . . . . . . . . . . . . . . . . . . . . . . 6516 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 6516 _Chem_comp.ID PNS _Chem_comp.Provenance . _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 2 14:27:05 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 6516 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6516 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 6516 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 6516 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 6516 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 6516 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 6516 PNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6516 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 6516 PNS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 . O23 . . O . . N 0 . . . . no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 6516 PNS P24 . P24 . . P . . N 0 . . . . no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 6516 PNS O25 . O25 . . O . . N 0 . . . . no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 6516 PNS O26 . O26 . . O . . N 0 . . . . no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 6516 PNS O27 . O27 . . O . . N 0 . . . . no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 6516 PNS C28 . C28 . . C . . N 0 . . . . no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 6516 PNS C29 . C29 . . C . . N 0 . . . . no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 6516 PNS C30 . C30 . . C . . N 0 . . . . no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 6516 PNS C31 . C31 . . C . . N 0 . . . . no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 6516 PNS C32 . C32 . . C . . R 0 . . . . no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 6516 PNS O33 . O33 . . O . . N 0 . . . . no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 6516 PNS C34 . C34 . . C . . N 0 . . . . no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 6516 PNS O35 . O35 . . O . . N 0 . . . . no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 6516 PNS N36 . N36 . . N . . N 0 . . . . no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 6516 PNS C37 . C37 . . C . . N 0 . . . . no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 6516 PNS C38 . C38 . . C . . N 0 . . . . no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 6516 PNS C39 . C39 . . C . . N 0 . . . . no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 6516 PNS O40 . O40 . . O . . N 0 . . . . no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 6516 PNS N41 . N41 . . N . . N 0 . . . . no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 6516 PNS C42 . C42 . . C . . N 0 . . . . no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 6516 PNS C43 . C43 . . C . . N 0 . . . . no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 6516 PNS S44 . S44 . . S . . N 0 . . . . no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 6516 PNS HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 6516 PNS HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 6516 PNS H282 . H282 . . H . . N 0 . . . . no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 6516 PNS H281 . H281 . . H . . N 0 . . . . no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 6516 PNS H303 . H303 . . H . . N 0 . . . . no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 6516 PNS H302 . H302 . . H . . N 0 . . . . no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 6516 PNS H301 . H301 . . H . . N 0 . . . . no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 6516 PNS H313 . H313 . . H . . N 0 . . . . no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 6516 PNS H312 . H312 . . H . . N 0 . . . . no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 6516 PNS H311 . H311 . . H . . N 0 . . . . no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 6516 PNS H32 . H32 . . H . . N 0 . . . . no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 6516 PNS H33 . H33 . . H . . N 0 . . . . no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 6516 PNS H36 . H36 . . H . . N 0 . . . . no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 6516 PNS H372 . H372 . . H . . N 0 . . . . no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 6516 PNS H371 . H371 . . H . . N 0 . . . . no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 6516 PNS H382 . H382 . . H . . N 0 . . . . no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 6516 PNS H381 . H381 . . H . . N 0 . . . . no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 6516 PNS H41 . H41 . . H . . N 0 . . . . no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 6516 PNS H422 . H422 . . H . . N 0 . . . . no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 6516 PNS H421 . H421 . . H . . N 0 . . . . no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 6516 PNS H431 . H431 . . H . . N 0 . . . . no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 6516 PNS H432 . H432 . . H . . N 0 . . . . no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 6516 PNS H44 . H44 . . H . . N 0 . . . . no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 6516 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 no N 1 . 6516 PNS 2 . SING O23 HOP1 no N 2 . 6516 PNS 3 . SING P24 O25 no N 3 . 6516 PNS 4 . DOUB P24 O26 no N 4 . 6516 PNS 5 . SING P24 O27 no N 5 . 6516 PNS 6 . SING O25 HOP2 no N 6 . 6516 PNS 7 . SING O27 C28 no N 7 . 6516 PNS 8 . SING C28 C29 no N 8 . 6516 PNS 9 . SING C28 H282 no N 9 . 6516 PNS 10 . SING C28 H281 no N 10 . 6516 PNS 11 . SING C29 C30 no N 11 . 6516 PNS 12 . SING C29 C31 no N 12 . 6516 PNS 13 . SING C29 C32 no N 13 . 6516 PNS 14 . SING C30 H303 no N 14 . 6516 PNS 15 . SING C30 H302 no N 15 . 6516 PNS 16 . SING C30 H301 no N 16 . 6516 PNS 17 . SING C31 H313 no N 17 . 6516 PNS 18 . SING C31 H312 no N 18 . 6516 PNS 19 . SING C31 H311 no N 19 . 6516 PNS 20 . SING C32 O33 no N 20 . 6516 PNS 21 . SING C32 C34 no N 21 . 6516 PNS 22 . SING C32 H32 no N 22 . 6516 PNS 23 . SING O33 H33 no N 23 . 6516 PNS 24 . DOUB C34 O35 no N 24 . 6516 PNS 25 . SING C34 N36 no N 25 . 6516 PNS 26 . SING N36 C37 no N 26 . 6516 PNS 27 . SING N36 H36 no N 27 . 6516 PNS 28 . SING C37 C38 no N 28 . 6516 PNS 29 . SING C37 H372 no N 29 . 6516 PNS 30 . SING C37 H371 no N 30 . 6516 PNS 31 . SING C38 C39 no N 31 . 6516 PNS 32 . SING C38 H382 no N 32 . 6516 PNS 33 . SING C38 H381 no N 33 . 6516 PNS 34 . DOUB C39 O40 no N 34 . 6516 PNS 35 . SING C39 N41 no N 35 . 6516 PNS 36 . SING N41 C42 no N 36 . 6516 PNS 37 . SING N41 H41 no N 37 . 6516 PNS 38 . SING C42 C43 no N 38 . 6516 PNS 39 . SING C42 H422 no N 39 . 6516 PNS 40 . SING C42 H421 no N 40 . 6516 PNS 41 . SING C43 S44 no N 41 . 6516 PNS 42 . SING C43 H431 no N 42 . 6516 PNS 43 . SING C43 H432 no N 43 . 6516 PNS 44 . SING S44 H44 no N 44 . 6516 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6516 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'holo-acyl carrier protein from Plasmodium falciparum' '[U-98% 13C; U-98% 15N]' . . 1 $Polypeptide_from_Plasmodium_falciparum . . 1.2 1.2 1.4 mM 0.2 . . . 6516 1 2 '4'-phosphopantetheine prosthetic group' '[U-98% 13C; U-98% 15N]' . . 2 $PNS . . 1.2 1.2 1.4 mM 0.2 . . . 6516 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6516 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 6516 1 temperature 300 2.0 K 6516 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6516 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6516 _Software.ID 2 _Software.Name ANSIG _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_700_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance_700_MHz _NMR_spectrometer.Entry_ID 6516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker Avance 700 MHz at Biomolecular NMR Facility, IISC.,Bangalore-12,India' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700 MHz' save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6516 _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 '1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 2 '1H-15N TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 3 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 4 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 5 H(CCO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 6 C(CCO)HN no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 7 HCCH_TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 8 '1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 9 '1H-15N 3D NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 10 '1H-13C 3D NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Bruker_Avance_700_MHz . . . . . . . . . . . . . . . . 6516 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6516 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6516 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6516 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6516 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6516 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6516 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 LEU H H 1 9.162 0.01 . 1 . . . . 1 LEU H . 6516 1 2 . 1 1 1 1 LEU HA H 1 4.415 0.01 . 1 . . . . 1 LEU HA . 6516 1 3 . 1 1 1 1 LEU HB2 H 1 1.803 0.01 . 2 . . . . 1 LEU HB2 . 6516 1 4 . 1 1 1 1 LEU HB3 H 1 1.561 0.01 . 2 . . . . 1 LEU HB3 . 6516 1 5 . 1 1 1 1 LEU HG H 1 1.672 0.01 . 1 . . . . 1 LEU HG . 6516 1 6 . 1 1 1 1 LEU HD11 H 1 0.931 0.01 . 2 . . . . 1 LEU HD1 . 6516 1 7 . 1 1 1 1 LEU HD12 H 1 0.931 0.01 . 2 . . . . 1 LEU HD1 . 6516 1 8 . 1 1 1 1 LEU HD13 H 1 0.931 0.01 . 2 . . . . 1 LEU HD1 . 6516 1 9 . 1 1 1 1 LEU HD21 H 1 0.713 0.01 . 2 . . . . 1 LEU HD2 . 6516 1 10 . 1 1 1 1 LEU HD22 H 1 0.713 0.01 . 2 . . . . 1 LEU HD2 . 6516 1 11 . 1 1 1 1 LEU HD23 H 1 0.713 0.01 . 2 . . . . 1 LEU HD2 . 6516 1 12 . 1 1 1 1 LEU CA C 13 55.59 0.30 . 1 . . . . 1 LEU CA . 6516 1 13 . 1 1 1 1 LEU CB C 13 42.25 0.30 . 1 . . . . 1 LEU CB . 6516 1 14 . 1 1 1 1 LEU CG C 13 27.2 0.30 . 1 . . . . 1 LEU CG . 6516 1 15 . 1 1 1 1 LEU CD1 C 13 25.01 0.30 . 2 . . . . 1 LEU CD1 . 6516 1 16 . 1 1 1 1 LEU CD2 C 13 23.75 0.30 . 2 . . . . 1 LEU CD2 . 6516 1 17 . 1 1 1 1 LEU N N 15 127.26 0.25 . 1 . . . . 1 LEU N . 6516 1 18 . 1 1 2 2 LYS H H 1 8.639 0.01 . 1 . . . . 2 LYS H . 6516 1 19 . 1 1 2 2 LYS HA H 1 4.273 0.01 . 1 . . . . 2 LYS HA . 6516 1 20 . 1 1 2 2 LYS HB2 H 1 1.892 0.01 . 2 . . . . 2 LYS HB2 . 6516 1 21 . 1 1 2 2 LYS HB3 H 1 1.889 0.01 . 2 . . . . 2 LYS HB3 . 6516 1 22 . 1 1 2 2 LYS HG2 H 1 1.523 0.01 . 2 . . . . 2 LYS HG2 . 6516 1 23 . 1 1 2 2 LYS HG3 H 1 1.517 0.01 . 2 . . . . 2 LYS HG3 . 6516 1 24 . 1 1 2 2 LYS HD2 H 1 1.737 0.01 . 2 . . . . 2 LYS HD2 . 6516 1 25 . 1 1 2 2 LYS HD3 H 1 1.717 0.01 . 2 . . . . 2 LYS HD3 . 6516 1 26 . 1 1 2 2 LYS HE2 H 1 3.044 0.01 . 1 . . . . 2 LYS HE2 . 6516 1 27 . 1 1 2 2 LYS HE3 H 1 3.044 0.01 . 1 . . . . 2 LYS HE3 . 6516 1 28 . 1 1 2 2 LYS C C 13 177.44 0.12 . 1 . . . . 2 LYS C . 6516 1 29 . 1 1 2 2 LYS CA C 13 58.12 0.30 . 1 . . . . 2 LYS CA . 6516 1 30 . 1 1 2 2 LYS CB C 13 33.01 0.30 . 1 . . . . 2 LYS CB . 6516 1 31 . 1 1 2 2 LYS CG C 13 24.84 0.30 . 1 . . . . 2 LYS CG . 6516 1 32 . 1 1 2 2 LYS CD C 13 29.02 0.30 . 1 . . . . 2 LYS CD . 6516 1 33 . 1 1 2 2 LYS CE C 13 42.02 0.30 . 1 . . . . 2 LYS CE . 6516 1 34 . 1 1 2 2 LYS N N 15 123.61 0.25 . 1 . . . . 2 LYS N . 6516 1 35 . 1 1 3 3 SER H H 1 8.42 0.01 . 1 . . . . 3 SER H . 6516 1 36 . 1 1 3 3 SER HA H 1 4.497 0.01 . 1 . . . . 3 SER HA . 6516 1 37 . 1 1 3 3 SER HB2 H 1 4.123 0.01 . 2 . . . . 3 SER HB2 . 6516 1 38 . 1 1 3 3 SER HB3 H 1 3.929 0.01 . 2 . . . . 3 SER HB3 . 6516 1 39 . 1 1 3 3 SER C C 13 177.41 0.12 . 1 . . . . 3 SER C . 6516 1 40 . 1 1 3 3 SER CA C 13 59.34 0.30 . 1 . . . . 3 SER CA . 6516 1 41 . 1 1 3 3 SER CB C 13 63.23 0.30 . 1 . . . . 3 SER CB . 6516 1 42 . 1 1 3 3 SER N N 15 114.81 0.25 . 1 . . . . 3 SER N . 6516 1 43 . 1 1 4 4 THR H H 1 7.942 0.01 . 1 . . . . 4 THR H . 6516 1 44 . 1 1 4 4 THR HA H 1 3.88 0.01 . 1 . . . . 4 THR HA . 6516 1 45 . 1 1 4 4 THR HB H 1 4.136 0.01 . 1 . . . . 4 THR HB . 6516 1 46 . 1 1 4 4 THR HG21 H 1 1.155 0.01 . 1 . . . . 4 THR HG2 . 6516 1 47 . 1 1 4 4 THR HG22 H 1 1.155 0.01 . 1 . . . . 4 THR HG2 . 6516 1 48 . 1 1 4 4 THR HG23 H 1 1.155 0.01 . 1 . . . . 4 THR HG2 . 6516 1 49 . 1 1 4 4 THR C C 13 175.55 0.12 . 1 . . . . 4 THR C . 6516 1 50 . 1 1 4 4 THR CA C 13 66.24 0.30 . 1 . . . . 4 THR CA . 6516 1 51 . 1 1 4 4 THR CB C 13 68.04 0.30 . 1 . . . . 4 THR CB . 6516 1 52 . 1 1 4 4 THR CG2 C 13 22.19 0.30 . 1 . . . . 4 THR CG2 . 6516 1 53 . 1 1 4 4 THR N N 15 119.03 0.25 . 1 . . . . 4 THR N . 6516 1 54 . 1 1 5 5 PHE H H 1 8.353 0.01 . 1 . . . . 5 PHE H . 6516 1 55 . 1 1 5 5 PHE HA H 1 4.38 0.01 . 1 . . . . 5 PHE HA . 6516 1 56 . 1 1 5 5 PHE HB2 H 1 3.259 0.01 . 2 . . . . 5 PHE HB2 . 6516 1 57 . 1 1 5 5 PHE HB3 H 1 3.095 0.01 . 2 . . . . 5 PHE HB3 . 6516 1 58 . 1 1 5 5 PHE HD1 H 1 7.21 0.01 . 2 . . . . 5 PHE HD1 . 6516 1 59 . 1 1 5 5 PHE HD2 H 1 7.21 0.01 . 2 . . . . 5 PHE HD2 . 6516 1 60 . 1 1 5 5 PHE HE1 H 1 7.104 0.01 . 2 . . . . 5 PHE HE1 . 6516 1 61 . 1 1 5 5 PHE HE2 H 1 7.104 0.01 . 2 . . . . 5 PHE HE2 . 6516 1 62 . 1 1 5 5 PHE C C 13 176.23 0.12 . 1 . . . . 5 PHE C . 6516 1 63 . 1 1 5 5 PHE CA C 13 59.41 0.30 . 1 . . . . 5 PHE CA . 6516 1 64 . 1 1 5 5 PHE CB C 13 38.72 0.30 . 1 . . . . 5 PHE CB . 6516 1 65 . 1 1 5 5 PHE N N 15 120.42 0.25 . 1 . . . . 5 PHE N . 6516 1 66 . 1 1 6 6 ASP H H 1 8.35 0.01 . 1 . . . . 6 ASP H . 6516 1 67 . 1 1 6 6 ASP HA H 1 4.024 0.01 . 1 . . . . 6 ASP HA . 6516 1 68 . 1 1 6 6 ASP HB2 H 1 2.744 0.01 . 2 . . . . 6 ASP HB2 . 6516 1 69 . 1 1 6 6 ASP HB3 H 1 2.622 0.01 . 2 . . . . 6 ASP HB3 . 6516 1 70 . 1 1 6 6 ASP C C 13 176.46 0.12 . 1 . . . . 6 ASP C . 6516 1 71 . 1 1 6 6 ASP CA C 13 57.94 0.30 . 1 . . . . 6 ASP CA . 6516 1 72 . 1 1 6 6 ASP CB C 13 40.35 0.30 . 1 . . . . 6 ASP CB . 6516 1 73 . 1 1 6 6 ASP N N 15 119.51 0.25 . 1 . . . . 6 ASP N . 6516 1 74 . 1 1 7 7 ASP H H 1 8.237 0.01 . 1 . . . . 7 ASP H . 6516 1 75 . 1 1 7 7 ASP HA H 1 4.524 0.01 . 1 . . . . 7 ASP HA . 6516 1 76 . 1 1 7 7 ASP HB2 H 1 3.097 0.01 . 2 . . . . 7 ASP HB2 . 6516 1 77 . 1 1 7 7 ASP HB3 H 1 2.492 0.01 . 2 . . . . 7 ASP HB3 . 6516 1 78 . 1 1 7 7 ASP C C 13 177.51 0.12 . 1 . . . . 7 ASP C . 6516 1 79 . 1 1 7 7 ASP CA C 13 57.7 0.30 . 1 . . . . 7 ASP CA . 6516 1 80 . 1 1 7 7 ASP CB C 13 41.31 0.30 . 1 . . . . 7 ASP CB . 6516 1 81 . 1 1 7 7 ASP N N 15 119.05 0.25 . 1 . . . . 7 ASP N . 6516 1 82 . 1 1 8 8 ILE H H 1 8.693 0.01 . 1 . . . . 8 ILE H . 6516 1 83 . 1 1 8 8 ILE HA H 1 3.898 0.01 . 1 . . . . 8 ILE HA . 6516 1 84 . 1 1 8 8 ILE HB H 1 2.052 0.01 . 1 . . . . 8 ILE HB . 6516 1 85 . 1 1 8 8 ILE HG12 H 1 1.155 0.01 . 2 . . . . 8 ILE HG12 . 6516 1 86 . 1 1 8 8 ILE HG13 H 1 1.048 0.01 . 2 . . . . 8 ILE HG13 . 6516 1 87 . 1 1 8 8 ILE HG21 H 1 1.05 0.01 . 1 . . . . 8 ILE HG2 . 6516 1 88 . 1 1 8 8 ILE HG22 H 1 1.05 0.01 . 1 . . . . 8 ILE HG2 . 6516 1 89 . 1 1 8 8 ILE HG23 H 1 1.05 0.01 . 1 . . . . 8 ILE HG2 . 6516 1 90 . 1 1 8 8 ILE HD11 H 1 0.743 0.01 . 1 . . . . 8 ILE HD1 . 6516 1 91 . 1 1 8 8 ILE HD12 H 1 0.743 0.01 . 1 . . . . 8 ILE HD1 . 6516 1 92 . 1 1 8 8 ILE HD13 H 1 0.743 0.01 . 1 . . . . 8 ILE HD1 . 6516 1 93 . 1 1 8 8 ILE C C 13 179.85 0.12 . 1 . . . . 8 ILE C . 6516 1 94 . 1 1 8 8 ILE CA C 13 66.02 0.30 . 1 . . . . 8 ILE CA . 6516 1 95 . 1 1 8 8 ILE CB C 13 37.73 0.30 . 1 . . . . 8 ILE CB . 6516 1 96 . 1 1 8 8 ILE CG1 C 13 27.33 0.30 . 1 . . . . 8 ILE CG1 . 6516 1 97 . 1 1 8 8 ILE CG2 C 13 17.3 0.30 . 1 . . . . 8 ILE CG2 . 6516 1 98 . 1 1 8 8 ILE CD1 C 13 14.68 0.30 . 1 . . . . 8 ILE CD1 . 6516 1 99 . 1 1 8 8 ILE N N 15 121.4 0.25 . 1 . . . . 8 ILE N . 6516 1 100 . 1 1 9 9 LYS H H 1 8.611 0.01 . 1 . . . . 9 LYS H . 6516 1 101 . 1 1 9 9 LYS HA H 1 3.71 0.01 . 1 . . . . 9 LYS HA . 6516 1 102 . 1 1 9 9 LYS HB2 H 1 1.873 0.01 . 2 . . . . 9 LYS HB2 . 6516 1 103 . 1 1 9 9 LYS HB3 H 1 1.754 0.01 . 2 . . . . 9 LYS HB3 . 6516 1 104 . 1 1 9 9 LYS HG2 H 1 1.492 0.01 . 1 . . . . 9 LYS HG2 . 6516 1 105 . 1 1 9 9 LYS HG3 H 1 1.492 0.01 . 1 . . . . 9 LYS HG3 . 6516 1 106 . 1 1 9 9 LYS HD2 H 1 1.698 0.01 . 2 . . . . 9 LYS HD2 . 6516 1 107 . 1 1 9 9 LYS HD3 H 1 1.328 0.01 . 2 . . . . 9 LYS HD3 . 6516 1 108 . 1 1 9 9 LYS HE2 H 1 3.001 0.01 . 1 . . . . 9 LYS HE2 . 6516 1 109 . 1 1 9 9 LYS HE3 H 1 3.001 0.01 . 1 . . . . 9 LYS HE3 . 6516 1 110 . 1 1 9 9 LYS C C 13 177.67 0.12 . 1 . . . . 9 LYS C . 6516 1 111 . 1 1 9 9 LYS CA C 13 61.22 0.30 . 1 . . . . 9 LYS CA . 6516 1 112 . 1 1 9 9 LYS CB C 13 32.33 0.30 . 1 . . . . 9 LYS CB . 6516 1 113 . 1 1 9 9 LYS CG C 13 25.81 0.30 . 1 . . . . 9 LYS CG . 6516 1 114 . 1 1 9 9 LYS CD C 13 29.82 0.30 . 1 . . . . 9 LYS CD . 6516 1 115 . 1 1 9 9 LYS CE C 13 41.96 0.30 . 1 . . . . 9 LYS CE . 6516 1 116 . 1 1 9 9 LYS N N 15 121.83 0.25 . 1 . . . . 9 LYS N . 6516 1 117 . 1 1 10 10 LYS H H 1 7.361 0.01 . 1 . . . . 10 LYS H . 6516 1 118 . 1 1 10 10 LYS HA H 1 3.954 0.01 . 1 . . . . 10 LYS HA . 6516 1 119 . 1 1 10 10 LYS HB2 H 1 1.944 0.01 . 2 . . . . 10 LYS HB2 . 6516 1 120 . 1 1 10 10 LYS HB3 H 1 1.9 0.01 . 2 . . . . 10 LYS HB3 . 6516 1 121 . 1 1 10 10 LYS HG2 H 1 1.605 0.01 . 2 . . . . 10 LYS HG2 . 6516 1 122 . 1 1 10 10 LYS HG3 H 1 1.569 0.01 . 2 . . . . 10 LYS HG3 . 6516 1 123 . 1 1 10 10 LYS HD2 H 1 1.68 0.01 . 2 . . . . 10 LYS HD2 . 6516 1 124 . 1 1 10 10 LYS HD3 H 1 1.637 0.01 . 2 . . . . 10 LYS HD3 . 6516 1 125 . 1 1 10 10 LYS HE2 H 1 2.987 0.01 . 1 . . . . 10 LYS HE2 . 6516 1 126 . 1 1 10 10 LYS HE3 H 1 2.987 0.01 . 1 . . . . 10 LYS HE3 . 6516 1 127 . 1 1 10 10 LYS C C 13 178.10 0.12 . 1 . . . . 10 LYS C . 6516 1 128 . 1 1 10 10 LYS CA C 13 59.61 0.30 . 1 . . . . 10 LYS CA . 6516 1 129 . 1 1 10 10 LYS CB C 13 32.42 0.30 . 1 . . . . 10 LYS CB . 6516 1 130 . 1 1 10 10 LYS CG C 13 25.02 0.30 . 1 . . . . 10 LYS CG . 6516 1 131 . 1 1 10 10 LYS CD C 13 28.84 0.30 . 1 . . . . 10 LYS CD . 6516 1 132 . 1 1 10 10 LYS CE C 13 41.27 0.30 . 1 . . . . 10 LYS CE . 6516 1 133 . 1 1 10 10 LYS N N 15 117.59 0.25 . 1 . . . . 10 LYS N . 6516 1 134 . 1 1 11 11 ILE H H 1 7.315 0.01 . 1 . . . . 11 ILE H . 6516 1 135 . 1 1 11 11 ILE HA H 1 3.74 0.01 . 1 . . . . 11 ILE HA . 6516 1 136 . 1 1 11 11 ILE HB H 1 1.984 0.01 . 1 . . . . 11 ILE HB . 6516 1 137 . 1 1 11 11 ILE HG12 H 1 1.759 0.01 . 2 . . . . 11 ILE HG12 . 6516 1 138 . 1 1 11 11 ILE HG13 H 1 1.197 0.01 . 2 . . . . 11 ILE HG13 . 6516 1 139 . 1 1 11 11 ILE HG21 H 1 0.79 0.01 . 2 . . . . 11 ILE HG2 . 6516 1 140 . 1 1 11 11 ILE HG22 H 1 0.79 0.01 . 2 . . . . 11 ILE HG2 . 6516 1 141 . 1 1 11 11 ILE HG23 H 1 0.79 0.01 . 2 . . . . 11 ILE HG2 . 6516 1 142 . 1 1 11 11 ILE HD11 H 1 0.86 0.01 . 2 . . . . 11 ILE HD1 . 6516 1 143 . 1 1 11 11 ILE HD12 H 1 0.86 0.01 . 2 . . . . 11 ILE HD1 . 6516 1 144 . 1 1 11 11 ILE HD13 H 1 0.86 0.01 . 2 . . . . 11 ILE HD1 . 6516 1 145 . 1 1 11 11 ILE C C 13 179.33 0.12 . 1 . . . . 11 ILE C . 6516 1 146 . 1 1 11 11 ILE CA C 13 64.65 0.30 . 1 . . . . 11 ILE CA . 6516 1 147 . 1 1 11 11 ILE CB C 13 38.89 0.30 . 1 . . . . 11 ILE CB . 6516 1 148 . 1 1 11 11 ILE CG1 C 13 29.07 0.30 . 1 . . . . 11 ILE CG1 . 6516 1 149 . 1 1 11 11 ILE CG2 C 13 18.37 0.30 . 1 . . . . 11 ILE CG2 . 6516 1 150 . 1 1 11 11 ILE CD1 C 13 13.53 0.30 . 1 . . . . 11 ILE CD1 . 6516 1 151 . 1 1 11 11 ILE N N 15 119.51 0.25 . 1 . . . . 11 ILE N . 6516 1 152 . 1 1 12 12 ILE H H 1 8.514 0.01 . 1 . . . . 12 ILE H . 6516 1 153 . 1 1 12 12 ILE HA H 1 3.409 0.01 . 1 . . . . 12 ILE HA . 6516 1 154 . 1 1 12 12 ILE HB H 1 1.889 0.01 . 1 . . . . 12 ILE HB . 6516 1 155 . 1 1 12 12 ILE HG12 H 1 1.528 0.01 . 2 . . . . 12 ILE HG12 . 6516 1 156 . 1 1 12 12 ILE HG13 H 1 1.316 0.01 . 2 . . . . 12 ILE HG13 . 6516 1 157 . 1 1 12 12 ILE HG21 H 1 0.891 0.01 . 2 . . . . 12 ILE HG2 . 6516 1 158 . 1 1 12 12 ILE HG22 H 1 0.891 0.01 . 2 . . . . 12 ILE HG2 . 6516 1 159 . 1 1 12 12 ILE HG23 H 1 0.891 0.01 . 2 . . . . 12 ILE HG2 . 6516 1 160 . 1 1 12 12 ILE HD11 H 1 0.874 0.01 . 2 . . . . 12 ILE HD1 . 6516 1 161 . 1 1 12 12 ILE HD12 H 1 0.874 0.01 . 2 . . . . 12 ILE HD1 . 6516 1 162 . 1 1 12 12 ILE HD13 H 1 0.874 0.01 . 2 . . . . 12 ILE HD1 . 6516 1 163 . 1 1 12 12 ILE C C 13 178.29 0.12 . 1 . . . . 12 ILE C . 6516 1 164 . 1 1 12 12 ILE CA C 13 65.78 0.30 . 1 . . . . 12 ILE CA . 6516 1 165 . 1 1 12 12 ILE CB C 13 38.38 0.30 . 1 . . . . 12 ILE CB . 6516 1 166 . 1 1 12 12 ILE CG1 C 13 24.83 0.30 . 1 . . . . 12 ILE CG1 . 6516 1 167 . 1 1 12 12 ILE CG2 C 13 19.25 0.30 . 1 . . . . 12 ILE CG2 . 6516 1 168 . 1 1 12 12 ILE CD1 C 13 12.87 0.30 . 1 . . . . 12 ILE CD1 . 6516 1 169 . 1 1 12 12 ILE N N 15 119.48 0.25 . 1 . . . . 12 ILE N . 6516 1 170 . 1 1 13 13 SER H H 1 8.427 0.01 . 1 . . . . 13 SER H . 6516 1 171 . 1 1 13 13 SER HA H 1 4.282 0.01 . 1 . . . . 13 SER HA . 6516 1 172 . 1 1 13 13 SER HB2 H 1 3.931 0.01 . 2 . . . . 13 SER HB2 . 6516 1 173 . 1 1 13 13 SER HB3 H 1 3.896 0.01 . 2 . . . . 13 SER HB3 . 6516 1 174 . 1 1 13 13 SER C C 13 177.01 0.12 . 1 . . . . 13 SER C . 6516 1 175 . 1 1 13 13 SER CA C 13 61.11 0.30 . 1 . . . . 13 SER CA . 6516 1 176 . 1 1 13 13 SER CB C 13 63.87 0.30 . 1 . . . . 13 SER CB . 6516 1 177 . 1 1 13 13 SER N N 15 113.5 0.25 . 1 . . . . 13 SER N . 6516 1 178 . 1 1 14 14 LYS H H 1 7.487 0.01 . 1 . . . . 14 LYS H . 6516 1 179 . 1 1 14 14 LYS HA H 1 4.144 0.01 . 1 . . . . 14 LYS HA . 6516 1 180 . 1 1 14 14 LYS HB2 H 1 1.94 0.01 . 1 . . . . 14 LYS HB2 . 6516 1 181 . 1 1 14 14 LYS HB3 H 1 1.94 0.01 . 1 . . . . 14 LYS HB3 . 6516 1 182 . 1 1 14 14 LYS HG2 H 1 1.464 0.01 . 2 . . . . 14 LYS HG2 . 6516 1 183 . 1 1 14 14 LYS HG3 H 1 1.368 0.01 . 2 . . . . 14 LYS HG3 . 6516 1 184 . 1 1 14 14 LYS HD2 H 1 1.678 0.01 . 1 . . . . 14 LYS HD2 . 6516 1 185 . 1 1 14 14 LYS HD3 H 1 1.676 0.01 . 1 . . . . 14 LYS HD3 . 6516 1 186 . 1 1 14 14 LYS HE2 H 1 2.858 0.01 . 2 . . . . 14 LYS HE2 . 6516 1 187 . 1 1 14 14 LYS HE3 H 1 2.964 0.01 . 2 . . . . 14 LYS HE3 . 6516 1 188 . 1 1 14 14 LYS C C 13 177.41 0.12 . 1 . . . . 14 LYS C . 6516 1 189 . 1 1 14 14 LYS CA C 13 58.62 0.30 . 1 . . . . 14 LYS CA . 6516 1 190 . 1 1 14 14 LYS CB C 13 32.63 0.30 . 1 . . . . 14 LYS CB . 6516 1 191 . 1 1 14 14 LYS CG C 13 25.08 0.30 . 1 . . . . 14 LYS CG . 6516 1 192 . 1 1 14 14 LYS CD C 13 29.17 0.30 . 1 . . . . 14 LYS CD . 6516 1 193 . 1 1 14 14 LYS CE C 13 42.18 0.30 . 1 . . . . 14 LYS CE . 6516 1 194 . 1 1 14 14 LYS N N 15 118.48 0.25 . 1 . . . . 14 LYS N . 6516 1 195 . 1 1 15 15 GLN H H 1 8.142 0.01 . 1 . . . . 15 GLN H . 6516 1 196 . 1 1 15 15 GLN HA H 1 3.999 0.01 . 1 . . . . 15 GLN HA . 6516 1 197 . 1 1 15 15 GLN HB2 H 1 2.156 0.01 . 2 . . . . 15 GLN HB2 . 6516 1 198 . 1 1 15 15 GLN HB3 H 1 2.058 0.01 . 2 . . . . 15 GLN HB3 . 6516 1 199 . 1 1 15 15 GLN HG2 H 1 2.417 0.01 . 2 . . . . 15 GLN HG2 . 6516 1 200 . 1 1 15 15 GLN HG3 H 1 2.386 0.01 . 2 . . . . 15 GLN HG3 . 6516 1 201 . 1 1 15 15 GLN HE21 H 1 7.568 0.01 . 2 . . . . 15 GLN HE21 . 6516 1 202 . 1 1 15 15 GLN HE22 H 1 6.87 0.01 . 2 . . . . 15 GLN HE22 . 6516 1 203 . 1 1 15 15 GLN C C 13 178.75 0.12 . 1 . . . . 15 GLN C . 6516 1 204 . 1 1 15 15 GLN CA C 13 58.2 0.30 . 1 . . . . 15 GLN CA . 6516 1 205 . 1 1 15 15 GLN CB C 13 28.86 0.30 . 1 . . . . 15 GLN CB . 6516 1 206 . 1 1 15 15 GLN CG C 13 33.59 0.30 . 1 . . . . 15 GLN CG . 6516 1 207 . 1 1 15 15 GLN N N 15 117.17 0.25 . 1 . . . . 15 GLN N . 6516 1 208 . 1 1 15 15 GLN NE2 N 15 112.5 0.25 . 1 . . . . 15 GLN NE2 . 6516 1 209 . 1 1 16 16 LEU H H 1 8.378 0.01 . 1 . . . . 16 LEU H . 6516 1 210 . 1 1 16 16 LEU HA H 1 4.58 0.01 . 1 . . . . 16 LEU HA . 6516 1 211 . 1 1 16 16 LEU HB2 H 1 1.747 0.01 . 1 . . . . 16 LEU HB2 . 6516 1 212 . 1 1 16 16 LEU HB3 H 1 1.747 0.01 . 1 . . . . 16 LEU HB3 . 6516 1 213 . 1 1 16 16 LEU HG H 1 1.667 0.01 . 2 . . . . 16 LEU HG . 6516 1 214 . 1 1 16 16 LEU HD11 H 1 0.91 0.01 . 2 . . . . 16 LEU HD1 . 6516 1 215 . 1 1 16 16 LEU HD12 H 1 0.91 0.01 . 2 . . . . 16 LEU HD1 . 6516 1 216 . 1 1 16 16 LEU HD13 H 1 0.91 0.01 . 2 . . . . 16 LEU HD1 . 6516 1 217 . 1 1 16 16 LEU HD21 H 1 0.786 0.01 . 2 . . . . 16 LEU HD2 . 6516 1 218 . 1 1 16 16 LEU HD22 H 1 0.786 0.01 . 2 . . . . 16 LEU HD2 . 6516 1 219 . 1 1 16 16 LEU HD23 H 1 0.786 0.01 . 2 . . . . 16 LEU HD2 . 6516 1 220 . 1 1 16 16 LEU C C 13 177.26 0.12 . 1 . . . . 16 LEU C . 6516 1 221 . 1 1 16 16 LEU CA C 13 53.99 0.30 . 1 . . . . 16 LEU CA . 6516 1 222 . 1 1 16 16 LEU CB C 13 41.62 0.30 . 1 . . . . 16 LEU CB . 6516 1 223 . 1 1 16 16 LEU CG C 13 27.16 0.30 . 1 . . . . 16 LEU CG . 6516 1 224 . 1 1 16 16 LEU CD1 C 13 22.84 0.30 . 2 . . . . 16 LEU CD1 . 6516 1 225 . 1 1 16 16 LEU CD2 C 13 22.79 0.30 . 2 . . . . 16 LEU CD2 . 6516 1 226 . 1 1 16 16 LEU N N 15 113.24 0.25 . 1 . . . . 16 LEU N . 6516 1 227 . 1 1 17 17 SER H H 1 7.722 0.01 . 1 . . . . 17 SER H . 6516 1 228 . 1 1 17 17 SER HA H 1 4.136 0.01 . 1 . . . . 17 SER HA . 6516 1 229 . 1 1 17 17 SER HB2 H 1 4.103 0.01 . 1 . . . . 17 SER HB2 . 6516 1 230 . 1 1 17 17 SER HB3 H 1 4.043 0.01 . 1 . . . . 17 SER HB3 . 6516 1 231 . 1 1 17 17 SER C C 13 176.18 0.12 . 1 . . . . 17 SER C . 6516 1 232 . 1 1 17 17 SER CA C 13 58.77 0.30 . 1 . . . . 17 SER CA . 6516 1 233 . 1 1 17 17 SER CB C 13 61.11 0.30 . 1 . . . . 17 SER CB . 6516 1 234 . 1 1 17 17 SER N N 15 113.86 0.25 . 1 . . . . 17 SER N . 6516 1 235 . 1 1 18 18 VAL H H 1 7.306 0.01 . 1 . . . . 18 VAL H . 6516 1 236 . 1 1 18 18 VAL HA H 1 4.51 0.01 . 1 . . . . 18 VAL HA . 6516 1 237 . 1 1 18 18 VAL HB H 1 1.851 0.01 . 1 . . . . 18 VAL HB . 6516 1 238 . 1 1 18 18 VAL HG11 H 1 0.88 0.01 . 2 . . . . 18 VAL HG1 . 6516 1 239 . 1 1 18 18 VAL HG12 H 1 0.88 0.01 . 2 . . . . 18 VAL HG1 . 6516 1 240 . 1 1 18 18 VAL HG13 H 1 0.88 0.01 . 2 . . . . 18 VAL HG1 . 6516 1 241 . 1 1 18 18 VAL HG21 H 1 0.891 0.01 . 2 . . . . 18 VAL HG2 . 6516 1 242 . 1 1 18 18 VAL HG22 H 1 0.891 0.01 . 2 . . . . 18 VAL HG2 . 6516 1 243 . 1 1 18 18 VAL HG23 H 1 0.891 0.01 . 2 . . . . 18 VAL HG2 . 6516 1 244 . 1 1 18 18 VAL C C 13 173.82 0.12 . 1 . . . . 18 VAL C . 6516 1 245 . 1 1 18 18 VAL CA C 13 58.78 0.30 . 1 . . . . 18 VAL CA . 6516 1 246 . 1 1 18 18 VAL CB C 13 35.15 0.30 . 1 . . . . 18 VAL CB . 6516 1 247 . 1 1 18 18 VAL CG1 C 13 24.7 0.30 . 2 . . . . 18 VAL CG1 . 6516 1 248 . 1 1 18 18 VAL CG2 C 13 21.56 0.30 . 2 . . . . 18 VAL CG2 . 6516 1 249 . 1 1 18 18 VAL N N 15 115.08 0.25 . 1 . . . . 18 VAL N . 6516 1 250 . 1 1 19 19 GLU H H 1 8.773 0.01 . 1 . . . . 19 GLU H . 6516 1 251 . 1 1 19 19 GLU HA H 1 4.103 0.01 . 1 . . . . 19 GLU HA . 6516 1 252 . 1 1 19 19 GLU HB2 H 1 2.154 0.01 . 2 . . . . 19 GLU HB2 . 6516 1 253 . 1 1 19 19 GLU HB3 H 1 1.887 0.01 . 2 . . . . 19 GLU HB3 . 6516 1 254 . 1 1 19 19 GLU HG2 H 1 2.363 0.01 . 1 . . . . 19 GLU HG2 . 6516 1 255 . 1 1 19 19 GLU HG3 H 1 2.363 0.01 . 1 . . . . 19 GLU HG3 . 6516 1 256 . 1 1 19 19 GLU C C 13 174.59 0.12 . 1 . . . . 19 GLU C . 6516 1 257 . 1 1 19 19 GLU CA C 13 57.14 0.30 . 1 . . . . 19 GLU CA . 6516 1 258 . 1 1 19 19 GLU CB C 13 29.94 0.30 . 1 . . . . 19 GLU CB . 6516 1 259 . 1 1 19 19 GLU CG C 13 36.85 0.30 . 1 . . . . 19 GLU CG . 6516 1 260 . 1 1 19 19 GLU N N 15 126.18 0.25 . 1 . . . . 19 GLU N . 6516 1 261 . 1 1 20 20 GLU H H 1 8.814 0.01 . 1 . . . . 20 GLU H . 6516 1 262 . 1 1 20 20 GLU HA H 1 3.71 0.01 . 1 . . . . 20 GLU HA . 6516 1 263 . 1 1 20 20 GLU HB2 H 1 2.091 0.01 . 2 . . . . 20 GLU HB2 . 6516 1 264 . 1 1 20 20 GLU HB3 H 1 2.002 0.01 . 2 . . . . 20 GLU HB3 . 6516 1 265 . 1 1 20 20 GLU HG2 H 1 2.378 0.01 . 1 . . . . 20 GLU HG2 . 6516 1 266 . 1 1 20 20 GLU HG3 H 1 2.378 0.01 . 1 . . . . 20 GLU HG3 . 6516 1 267 . 1 1 20 20 GLU C C 13 177.90 0.12 . 1 . . . . 20 GLU C . 6516 1 268 . 1 1 20 20 GLU CA C 13 60.62 0.30 . 1 . . . . 20 GLU CA . 6516 1 269 . 1 1 20 20 GLU CB C 13 30.02 0.30 . 1 . . . . 20 GLU CB . 6516 1 270 . 1 1 20 20 GLU CG C 13 37 0.30 . 1 . . . . 20 GLU CG . 6516 1 271 . 1 1 20 20 GLU N N 15 122.62 0.25 . 1 . . . . 20 GLU N . 6516 1 272 . 1 1 21 21 ASP H H 1 8.381 0.01 . 1 . . . . 21 ASP H . 6516 1 273 . 1 1 21 21 ASP HA H 1 4.38 0.01 . 1 . . . . 21 ASP HA . 6516 1 274 . 1 1 21 21 ASP HB2 H 1 2.653 0.01 . 2 . . . . 21 ASP HB2 . 6516 1 275 . 1 1 21 21 ASP HB3 H 1 2.34 0.01 . 2 . . . . 21 ASP HB3 . 6516 1 276 . 1 1 21 21 ASP C C 13 178.27 0.12 . 1 . . . . 21 ASP C . 6516 1 277 . 1 1 21 21 ASP CA C 13 55.67 0.30 . 1 . . . . 21 ASP CA . 6516 1 278 . 1 1 21 21 ASP CB C 13 40.08 0.30 . 1 . . . . 21 ASP CB . 6516 1 279 . 1 1 21 21 ASP N N 15 114.24 0.25 . 1 . . . . 21 ASP N . 6516 1 280 . 1 1 22 22 LYS H H 1 7.644 0.01 . 1 . . . . 22 LYS H . 6516 1 281 . 1 1 22 22 LYS HA H 1 4.234 0.01 . 1 . . . . 22 LYS HA . 6516 1 282 . 1 1 22 22 LYS HB2 H 1 1.899 0.01 . 1 . . . . 22 LYS HB2 . 6516 1 283 . 1 1 22 22 LYS HB3 H 1 1.899 0.01 . 1 . . . . 22 LYS HB3 . 6516 1 284 . 1 1 22 22 LYS HG2 H 1 1.483 0.01 . 2 . . . . 22 LYS HG2 . 6516 1 285 . 1 1 22 22 LYS HG3 H 1 1.399 0.01 . 2 . . . . 22 LYS HG3 . 6516 1 286 . 1 1 22 22 LYS HD2 H 1 1.645 0.01 . 1 . . . . 22 LYS HD2 . 6516 1 287 . 1 1 22 22 LYS HD3 H 1 1.645 0.01 . 1 . . . . 22 LYS HD3 . 6516 1 288 . 1 1 22 22 LYS HE2 H 1 2.997 0.01 . 1 . . . . 22 LYS HE2 . 6516 1 289 . 1 1 22 22 LYS HE3 H 1 2.997 0.01 . 1 . . . . 22 LYS HE3 . 6516 1 290 . 1 1 22 22 LYS C C 13 177.04 0.12 . 1 . . . . 22 LYS C . 6516 1 291 . 1 1 22 22 LYS CA C 13 55.89 0.30 . 1 . . . . 22 LYS CA . 6516 1 292 . 1 1 22 22 LYS CB C 13 32.62 0.30 . 1 . . . . 22 LYS CB . 6516 1 293 . 1 1 22 22 LYS CG C 13 25.75 0.30 . 1 . . . . 22 LYS CG . 6516 1 294 . 1 1 22 22 LYS CD C 13 29.06 0.30 . 1 . . . . 22 LYS CD . 6516 1 295 . 1 1 22 22 LYS CE C 13 42.3 0.30 . 1 . . . . 22 LYS CE . 6516 1 296 . 1 1 22 22 LYS N N 15 117.2 0.25 . 1 . . . . 22 LYS N . 6516 1 297 . 1 1 23 23 ILE H H 1 7.401 0.01 . 1 . . . . 23 ILE H . 6516 1 298 . 1 1 23 23 ILE HA H 1 3.75 0.01 . 1 . . . . 23 ILE HA . 6516 1 299 . 1 1 23 23 ILE HB H 1 1.927 0.01 . 1 . . . . 23 ILE HB . 6516 1 300 . 1 1 23 23 ILE HG12 H 1 1.449 0.01 . 2 . . . . 23 ILE HG12 . 6516 1 301 . 1 1 23 23 ILE HG13 H 1 1.335 0.01 . 2 . . . . 23 ILE HG13 . 6516 1 302 . 1 1 23 23 ILE HG21 H 1 0.894 0.01 . 2 . . . . 23 ILE HG2 . 6516 1 303 . 1 1 23 23 ILE HG22 H 1 0.894 0.01 . 2 . . . . 23 ILE HG2 . 6516 1 304 . 1 1 23 23 ILE HG23 H 1 0.894 0.01 . 2 . . . . 23 ILE HG2 . 6516 1 305 . 1 1 23 23 ILE HD11 H 1 0.682 0.01 . 2 . . . . 23 ILE HD1 . 6516 1 306 . 1 1 23 23 ILE HD12 H 1 0.682 0.01 . 2 . . . . 23 ILE HD1 . 6516 1 307 . 1 1 23 23 ILE HD13 H 1 0.682 0.01 . 2 . . . . 23 ILE HD1 . 6516 1 308 . 1 1 23 23 ILE C C 13 176.07 0.12 . 1 . . . . 23 ILE C . 6516 1 309 . 1 1 23 23 ILE CA C 13 62.56 0.30 . 1 . . . . 23 ILE CA . 6516 1 310 . 1 1 23 23 ILE CB C 13 38.06 0.30 . 1 . . . . 23 ILE CB . 6516 1 311 . 1 1 23 23 ILE CG1 C 13 28.61 0.30 . 1 . . . . 23 ILE CG1 . 6516 1 312 . 1 1 23 23 ILE CG2 C 13 19.31 0.30 . 1 . . . . 23 ILE CG2 . 6516 1 313 . 1 1 23 23 ILE CD1 C 13 10.98 0.30 . 1 . . . . 23 ILE CD1 . 6516 1 314 . 1 1 23 23 ILE N N 15 119.74 0.25 . 1 . . . . 23 ILE N . 6516 1 315 . 1 1 24 24 GLN H H 1 8.755 0.01 . 1 . . . . 24 GLN H . 6516 1 316 . 1 1 24 24 GLN HA H 1 4.903 0.01 . 1 . . . . 24 GLN HA . 6516 1 317 . 1 1 24 24 GLN HB2 H 1 1.996 0.01 . 1 . . . . 24 GLN HB2 . 6516 1 318 . 1 1 24 24 GLN HB3 H 1 1.996 0.01 . 1 . . . . 24 GLN HB3 . 6516 1 319 . 1 1 24 24 GLN HG2 H 1 2.34 0.01 . 2 . . . . 24 GLN HG2 . 6516 1 320 . 1 1 24 24 GLN HG3 H 1 2.284 0.01 . 2 . . . . 24 GLN HG3 . 6516 1 321 . 1 1 24 24 GLN HE21 H 1 7.132 0.01 . 2 . . . . 24 GLN HE21 . 6516 1 322 . 1 1 24 24 GLN HE22 H 1 6.751 0.01 . 2 . . . . 24 GLN HE22 . 6516 1 323 . 1 1 24 24 GLN C C 13 173.92 0.12 . 1 . . . . 24 GLN C . 6516 1 324 . 1 1 24 24 GLN CA C 13 52.97 0.30 . 1 . . . . 24 GLN CA . 6516 1 325 . 1 1 24 24 GLN CB C 13 31.01 0.30 . 1 . . . . 24 GLN CB . 6516 1 326 . 1 1 24 24 GLN CG C 13 33.35 0.30 . 1 . . . . 24 GLN CG . 6516 1 327 . 1 1 24 24 GLN N N 15 124.98 0.25 . 1 . . . . 24 GLN N . 6516 1 328 . 1 1 24 24 GLN NE2 N 15 112.28 0.25 . 1 . . . . 24 GLN NE2 . 6516 1 329 . 1 1 25 25 MET H H 1 8.844 0.01 . 1 . . . . 25 MET H . 6516 1 330 . 1 1 25 25 MET HA H 1 3.834 0.01 . 1 . . . . 25 MET HA . 6516 1 331 . 1 1 25 25 MET HB2 H 1 1.912 0.01 . 2 . . . . 25 MET HB2 . 6516 1 332 . 1 1 25 25 MET HB3 H 1 1.879 0.01 . 2 . . . . 25 MET HB3 . 6516 1 333 . 1 1 25 25 MET HG2 H 1 2.615 0.01 . 2 . . . . 25 MET HG2 . 6516 1 334 . 1 1 25 25 MET HG3 H 1 2.194 0.01 . 2 . . . . 25 MET HG3 . 6516 1 335 . 1 1 25 25 MET HE1 H 1 2.068 0.01 . 2 . . . . 25 MET HE . 6516 1 336 . 1 1 25 25 MET HE2 H 1 2.068 0.01 . 2 . . . . 25 MET HE . 6516 1 337 . 1 1 25 25 MET HE3 H 1 2.068 0.01 . 2 . . . . 25 MET HE . 6516 1 338 . 1 1 25 25 MET C C 13 176.99 0.12 . 1 . . . . 25 MET C . 6516 1 339 . 1 1 25 25 MET CA C 13 58.71 0.30 . 1 . . . . 25 MET CA . 6516 1 340 . 1 1 25 25 MET CB C 13 31.52 0.30 . 1 . . . . 25 MET CB . 6516 1 341 . 1 1 25 25 MET CG C 13 30.92 0.30 . 1 . . . . 25 MET CG . 6516 1 342 . 1 1 25 25 MET CE C 13 16.99 0.30 . 1 . . . . 25 MET CE . 6516 1 343 . 1 1 25 25 MET N N 15 119.96 0.25 . 1 . . . . 25 MET N . 6516 1 344 . 1 1 26 26 ASN H H 1 7.749 0.01 . 1 . . . . 26 ASN H . 6516 1 345 . 1 1 26 26 ASN HA H 1 4.756 0.01 . 1 . . . . 26 ASN HA . 6516 1 346 . 1 1 26 26 ASN HB2 H 1 2.981 0.01 . 2 . . . . 26 ASN HB2 . 6516 1 347 . 1 1 26 26 ASN HB3 H 1 2.699 0.01 . 2 . . . . 26 ASN HB3 . 6516 1 348 . 1 1 26 26 ASN HD21 H 1 7.478 0.01 . 2 . . . . 26 ASN HD21 . 6516 1 349 . 1 1 26 26 ASN HD22 H 1 6.738 0.01 . 2 . . . . 26 ASN HD22 . 6516 1 350 . 1 1 26 26 ASN C C 13 175.40 0.12 . 1 . . . . 26 ASN C . 6516 1 351 . 1 1 26 26 ASN CA C 13 51.51 0.30 . 1 . . . . 26 ASN CA . 6516 1 352 . 1 1 26 26 ASN CB C 13 37.93 0.30 . 1 . . . . 26 ASN CB . 6516 1 353 . 1 1 26 26 ASN N N 15 109.3 0.25 . 1 . . . . 26 ASN N . 6516 1 354 . 1 1 26 26 ASN ND2 N 15 111.29 0.25 . 1 . . . . 26 ASN ND2 . 6516 1 355 . 1 1 27 27 SER H H 1 7.641 0.01 . 1 . . . . 27 SER H . 6516 1 356 . 1 1 27 27 SER HA H 1 4.138 0.01 . 1 . . . . 27 SER HA . 6516 1 357 . 1 1 27 27 SER HB2 H 1 3.883 0.01 . 2 . . . . 27 SER HB2 . 6516 1 358 . 1 1 27 27 SER HB3 H 1 3.598 0.01 . 2 . . . . 27 SER HB3 . 6516 1 359 . 1 1 27 27 SER C C 13 176.01 0.12 . 1 . . . . 27 SER C . 6516 1 360 . 1 1 27 27 SER CA C 13 61.38 0.30 . 1 . . . . 27 SER CA . 6516 1 361 . 1 1 27 27 SER CB C 13 63.11 0.30 . 1 . . . . 27 SER CB . 6516 1 362 . 1 1 27 27 SER N N 15 116.95 0.25 . 1 . . . . 27 SER N . 6516 1 363 . 1 1 28 28 ASN H H 1 10.344 0.01 . 1 . . . . 28 ASN H . 6516 1 364 . 1 1 28 28 ASN HA H 1 4.821 0.01 . 1 . . . . 28 ASN HA . 6516 1 365 . 1 1 28 28 ASN HB2 H 1 2.754 0.01 . 2 . . . . 28 ASN HB2 . 6516 1 366 . 1 1 28 28 ASN HB3 H 1 2.607 0.01 . 2 . . . . 28 ASN HB3 . 6516 1 367 . 1 1 28 28 ASN HD21 H 1 7.955 0.01 . 2 . . . . 28 ASN HD21 . 6516 1 368 . 1 1 28 28 ASN HD22 H 1 7.356 0.01 . 2 . . . . 28 ASN HD22 . 6516 1 369 . 1 1 28 28 ASN C C 13 172.27 0.12 . 1 . . . . 28 ASN C . 6516 1 370 . 1 1 28 28 ASN CA C 13 52.46 0.30 . 1 . . . . 28 ASN CA . 6516 1 371 . 1 1 28 28 ASN CB C 13 40.87 0.30 . 1 . . . . 28 ASN CB . 6516 1 372 . 1 1 28 28 ASN N N 15 126.13 0.25 . 1 . . . . 28 ASN N . 6516 1 373 . 1 1 28 28 ASN ND2 N 15 115.16 0.25 . 1 . . . . 28 ASN ND2 . 6516 1 374 . 1 1 29 29 PHE H H 1 7.947 0.01 . 1 . . . . 29 PHE H . 6516 1 375 . 1 1 29 29 PHE HA H 1 4.037 0.01 . 1 . . . . 29 PHE HA . 6516 1 376 . 1 1 29 29 PHE HB2 H 1 3.179 0.01 . 2 . . . . 29 PHE HB2 . 6516 1 377 . 1 1 29 29 PHE HB3 H 1 2.889 0.01 . 2 . . . . 29 PHE HB3 . 6516 1 378 . 1 1 29 29 PHE HD1 H 1 6.98 0.01 . 1 . . . . 29 PHE HD1 . 6516 1 379 . 1 1 29 29 PHE HD2 H 1 6.98 0.01 . 1 . . . . 29 PHE HD2 . 6516 1 380 . 1 1 29 29 PHE HE1 H 1 6.742 0.01 . 1 . . . . 29 PHE HE1 . 6516 1 381 . 1 1 29 29 PHE HE2 H 1 6.742 0.01 . 1 . . . . 29 PHE HE2 . 6516 1 382 . 1 1 29 29 PHE HZ H 1 6.891 0.01 . 1 . . . . 29 PHE HZ . 6516 1 383 . 1 1 29 29 PHE C C 13 177.68 0.12 . 1 . . . . 29 PHE C . 6516 1 384 . 1 1 29 29 PHE CA C 13 62.24 0.30 . 1 . . . . 29 PHE CA . 6516 1 385 . 1 1 29 29 PHE CB C 13 38.73 0.30 . 1 . . . . 29 PHE CB . 6516 1 386 . 1 1 29 29 PHE N N 15 124.04 0.25 . 1 . . . . 29 PHE N . 6516 1 387 . 1 1 30 30 THR H H 1 8.497 0.01 . 1 . . . . 30 THR H . 6516 1 388 . 1 1 30 30 THR HA H 1 4.625 0.01 . 1 . . . . 30 THR HA . 6516 1 389 . 1 1 30 30 THR HB H 1 4.228 0.01 . 1 . . . . 30 THR HB . 6516 1 390 . 1 1 30 30 THR HG21 H 1 1.296 0.01 . 1 . . . . 30 THR HG2 . 6516 1 391 . 1 1 30 30 THR HG22 H 1 1.296 0.01 . 1 . . . . 30 THR HG2 . 6516 1 392 . 1 1 30 30 THR HG23 H 1 1.296 0.01 . 1 . . . . 30 THR HG2 . 6516 1 393 . 1 1 30 30 THR C C 13 176.21 0.12 . 1 . . . . 30 THR C . 6516 1 394 . 1 1 30 30 THR CA C 13 64.04 0.30 . 1 . . . . 30 THR CA . 6516 1 395 . 1 1 30 30 THR CB C 13 69.33 0.30 . 1 . . . . 30 THR CB . 6516 1 396 . 1 1 30 30 THR CG2 C 13 21.73 0.30 . 1 . . . . 30 THR CG2 . 6516 1 397 . 1 1 30 30 THR N N 15 109.79 0.25 . 1 . . . . 30 THR N . 6516 1 398 . 1 1 31 31 LYS H H 1 8.34 0.01 . 1 . . . . 31 LYS H . 6516 1 399 . 1 1 31 31 LYS HA H 1 4.143 0.01 . 1 . . . . 31 LYS HA . 6516 1 400 . 1 1 31 31 LYS HB2 H 1 1.734 0.01 . 1 . . . . 31 LYS HB2 . 6516 1 401 . 1 1 31 31 LYS HB3 H 1 1.734 0.01 . 1 . . . . 31 LYS HB3 . 6516 1 402 . 1 1 31 31 LYS HG2 H 1 1.486 0.01 . 2 . . . . 31 LYS HG2 . 6516 1 403 . 1 1 31 31 LYS HG3 H 1 1.385 0.01 . 2 . . . . 31 LYS HG3 . 6516 1 404 . 1 1 31 31 LYS HD2 H 1 1.636 0.01 . 1 . . . . 31 LYS HD2 . 6516 1 405 . 1 1 31 31 LYS HD3 H 1 1.636 0.01 . 1 . . . . 31 LYS HD3 . 6516 1 406 . 1 1 31 31 LYS HE2 H 1 2.996 0.01 . 1 . . . . 31 LYS HE2 . 6516 1 407 . 1 1 31 31 LYS HE3 H 1 2.996 0.01 . 1 . . . . 31 LYS HE3 . 6516 1 408 . 1 1 31 31 LYS C C 13 177.04 0.12 . 1 . . . . 31 LYS C . 6516 1 409 . 1 1 31 31 LYS CA C 13 58.83 0.30 . 1 . . . . 31 LYS CA . 6516 1 410 . 1 1 31 31 LYS CB C 13 33.39 0.30 . 1 . . . . 31 LYS CB . 6516 1 411 . 1 1 31 31 LYS CG C 13 25.45 0.30 . 1 . . . . 31 LYS CG . 6516 1 412 . 1 1 31 31 LYS CD C 13 29.41 0.30 . 1 . . . . 31 LYS CD . 6516 1 413 . 1 1 31 31 LYS CE C 13 42.15 0.30 . 1 . . . . 31 LYS CE . 6516 1 414 . 1 1 31 31 LYS N N 15 120.93 0.25 . 1 . . . . 31 LYS N . 6516 1 415 . 1 1 32 32 ASP H H 1 8.178 0.01 . 1 . . . . 32 ASP H . 6516 1 416 . 1 1 32 32 ASP HA H 1 5.004 0.01 . 1 . . . . 32 ASP HA . 6516 1 417 . 1 1 32 32 ASP HB2 H 1 2.952 0.01 . 2 . . . . 32 ASP HB2 . 6516 1 418 . 1 1 32 32 ASP HB3 H 1 2.882 0.01 . 2 . . . . 32 ASP HB3 . 6516 1 419 . 1 1 32 32 ASP C C 13 177.54 0.12 . 1 . . . . 32 ASP C . 6516 1 420 . 1 1 32 32 ASP CA C 13 56.04 0.30 . 1 . . . . 32 ASP CA . 6516 1 421 . 1 1 32 32 ASP CB C 13 42.62 0.30 . 1 . . . . 32 ASP CB . 6516 1 422 . 1 1 32 32 ASP N N 15 113.43 0.25 . 1 . . . . 32 ASP N . 6516 1 423 . 1 1 33 33 LEU H H 1 7.063 0.01 . 1 . . . . 33 LEU H . 6516 1 424 . 1 1 33 33 LEU HA H 1 4.598 0.01 . 1 . . . . 33 LEU HA . 6516 1 425 . 1 1 33 33 LEU HB2 H 1 2.338 0.01 . 2 . . . . 33 LEU HB2 . 6516 1 426 . 1 1 33 33 LEU HB3 H 1 1.723 0.01 . 2 . . . . 33 LEU HB3 . 6516 1 427 . 1 1 33 33 LEU HG H 1 1.476 0.01 . 1 . . . . 33 LEU HG . 6516 1 428 . 1 1 33 33 LEU HD11 H 1 0.83 0.01 . 2 . . . . 33 LEU HD1 . 6516 1 429 . 1 1 33 33 LEU HD12 H 1 0.83 0.01 . 2 . . . . 33 LEU HD1 . 6516 1 430 . 1 1 33 33 LEU HD13 H 1 0.83 0.01 . 2 . . . . 33 LEU HD1 . 6516 1 431 . 1 1 33 33 LEU HD21 H 1 0.808 0.01 . 2 . . . . 33 LEU HD2 . 6516 1 432 . 1 1 33 33 LEU HD22 H 1 0.808 0.01 . 2 . . . . 33 LEU HD2 . 6516 1 433 . 1 1 33 33 LEU HD23 H 1 0.808 0.01 . 2 . . . . 33 LEU HD2 . 6516 1 434 . 1 1 33 33 LEU C C 13 177.51 0.12 . 1 . . . . 33 LEU C . 6516 1 435 . 1 1 33 33 LEU CA C 13 54.19 0.30 . 1 . . . . 33 LEU CA . 6516 1 436 . 1 1 33 33 LEU CB C 13 42.16 0.30 . 1 . . . . 33 LEU CB . 6516 1 437 . 1 1 33 33 LEU CG C 13 28.68 0.30 . 1 . . . . 33 LEU CG . 6516 1 438 . 1 1 33 33 LEU CD1 C 13 26.77 0.30 . 2 . . . . 33 LEU CD1 . 6516 1 439 . 1 1 33 33 LEU CD2 C 13 22.52 0.30 . 2 . . . . 33 LEU CD2 . 6516 1 440 . 1 1 33 33 LEU N N 15 114.37 0.25 . 1 . . . . 33 LEU N . 6516 1 441 . 1 1 34 34 GLY H H 1 7.237 0.01 . 1 . . . . 34 GLY H . 6516 1 442 . 1 1 34 34 GLY HA2 H 1 3.955 0.01 . 2 . . . . 34 GLY HA2 . 6516 1 443 . 1 1 34 34 GLY HA3 H 1 3.87 0.01 . 2 . . . . 34 GLY HA3 . 6516 1 444 . 1 1 34 34 GLY C C 13 176.66 0.12 . 1 . . . . 34 GLY C . 6516 1 445 . 1 1 34 34 GLY CA C 13 46.62 0.30 . 1 . . . . 34 GLY CA . 6516 1 446 . 1 1 34 34 GLY N N 15 105.52 0.25 . 1 . . . . 34 GLY N . 6516 1 447 . 1 1 35 35 ALA H H 1 8.247 0.01 . 1 . . . . 35 ALA H . 6516 1 448 . 1 1 35 35 ALA HA H 1 4.449 0.01 . 1 . . . . 35 ALA HA . 6516 1 449 . 1 1 35 35 ALA HB1 H 1 1.189 0.01 . 1 . . . . 35 ALA HB . 6516 1 450 . 1 1 35 35 ALA HB2 H 1 1.189 0.01 . 1 . . . . 35 ALA HB . 6516 1 451 . 1 1 35 35 ALA HB3 H 1 1.189 0.01 . 1 . . . . 35 ALA HB . 6516 1 452 . 1 1 35 35 ALA C C 13 174.38 0.12 . 1 . . . . 35 ALA C . 6516 1 453 . 1 1 35 35 ALA CA C 13 52.33 0.30 . 1 . . . . 35 ALA CA . 6516 1 454 . 1 1 35 35 ALA CB C 13 19.86 0.30 . 1 . . . . 35 ALA CB . 6516 1 455 . 1 1 35 35 ALA N N 15 122.08 0.25 . 1 . . . . 35 ALA N . 6516 1 456 . 1 1 36 36 ASP H H 1 9.461 0.01 . 1 . . . . 36 ASP H . 6516 1 457 . 1 1 36 36 ASP HA H 1 4.91 0.01 . 1 . . . . 36 ASP HA . 6516 1 458 . 1 1 36 36 ASP HB2 H 1 2.887 0.01 . 2 . . . . 36 ASP HB2 . 6516 1 459 . 1 1 36 36 ASP HB3 H 1 3.094 0.01 . 2 . . . . 36 ASP HB3 . 6516 1 460 . 1 1 36 36 ASP CA C 13 51.76 0.30 . 1 . . . . 36 ASP CA . 6516 1 461 . 1 1 36 36 ASP CB C 13 41.85 0.30 . 1 . . . . 36 ASP CB . 6516 1 462 . 1 1 36 36 ASP N N 15 124.4 0.25 . 1 . . . . 36 ASP N . 6516 1 463 . 1 1 37 37 SER H H 1 8.618 0.01 . 1 . . . . 37 SER H . 6516 1 464 . 1 1 37 37 SER HA H 1 4.164 0.01 . 1 . . . . 37 SER HA . 6516 1 465 . 1 1 37 37 SER HB2 H 1 4.17 0.01 . 2 . . . . 37 SER HB2 . 6516 1 466 . 1 1 37 37 SER HB3 H 1 4.089 0.01 . 2 . . . . 37 SER HB3 . 6516 1 467 . 1 1 37 37 SER C C 13 176.85 0.12 . 1 . . . . 37 SER C . 6516 1 468 . 1 1 37 37 SER CA C 13 60.71 0.30 . 1 . . . . 37 SER CA . 6516 1 469 . 1 1 37 37 SER CB C 13 65.46 0.30 . 1 . . . . 37 SER CB . 6516 1 470 . 1 1 37 37 SER N N 15 122.29 0.25 . 1 . . . . 37 SER N . 6516 1 471 . 1 1 38 38 LEU H H 1 7.856 0.01 . 1 . . . . 38 LEU H . 6516 1 472 . 1 1 38 38 LEU HA H 1 4.194 0.01 . 1 . . . . 38 LEU HA . 6516 1 473 . 1 1 38 38 LEU HB2 H 1 1.741 0.01 . 1 . . . . 38 LEU HB2 . 6516 1 474 . 1 1 38 38 LEU HB3 H 1 1.741 0.01 . 1 . . . . 38 LEU HB3 . 6516 1 475 . 1 1 38 38 LEU HG H 1 1.297 0.01 . 1 . . . . 38 LEU HG . 6516 1 476 . 1 1 38 38 LEU HD11 H 1 0.93 0.01 . 2 . . . . 38 LEU HD1 . 6516 1 477 . 1 1 38 38 LEU HD12 H 1 0.93 0.01 . 2 . . . . 38 LEU HD1 . 6516 1 478 . 1 1 38 38 LEU HD13 H 1 0.93 0.01 . 2 . . . . 38 LEU HD1 . 6516 1 479 . 1 1 38 38 LEU HD21 H 1 0.873 0.01 . 2 . . . . 38 LEU HD2 . 6516 1 480 . 1 1 38 38 LEU HD22 H 1 0.873 0.01 . 2 . . . . 38 LEU HD2 . 6516 1 481 . 1 1 38 38 LEU HD23 H 1 0.873 0.01 . 2 . . . . 38 LEU HD2 . 6516 1 482 . 1 1 38 38 LEU C C 13 176.20 0.12 . 1 . . . . 38 LEU C . 6516 1 483 . 1 1 38 38 LEU CA C 13 57.82 0.30 . 1 . . . . 38 LEU CA . 6516 1 484 . 1 1 38 38 LEU CB C 13 40.91 0.30 . 1 . . . . 38 LEU CB . 6516 1 485 . 1 1 38 38 LEU CG C 13 27.53 0.30 . 1 . . . . 38 LEU CG . 6516 1 486 . 1 1 38 38 LEU CD1 C 13 24.24 0.30 . 2 . . . . 38 LEU CD1 . 6516 1 487 . 1 1 38 38 LEU CD2 C 13 22.33 0.30 . 2 . . . . 38 LEU CD2 . 6516 1 488 . 1 1 38 38 LEU N N 15 125.5 0.25 . 1 . . . . 38 LEU N . 6516 1 489 . 1 1 39 39 ASP H H 1 8.226 0.01 . 1 . . . . 39 ASP H . 6516 1 490 . 1 1 39 39 ASP HA H 1 4.281 0.01 . 1 . . . . 39 ASP HA . 6516 1 491 . 1 1 39 39 ASP HB2 H 1 2.775 0.01 . 1 . . . . 39 ASP HB2 . 6516 1 492 . 1 1 39 39 ASP HB3 H 1 2.775 0.01 . 1 . . . . 39 ASP HB3 . 6516 1 493 . 1 1 39 39 ASP C C 13 177.81 0.12 . 1 . . . . 39 ASP C . 6516 1 494 . 1 1 39 39 ASP CA C 13 58.67 0.30 . 1 . . . . 39 ASP CA . 6516 1 495 . 1 1 39 39 ASP CB C 13 38.85 0.30 . 1 . . . . 39 ASP CB . 6516 1 496 . 1 1 39 39 ASP N N 15 119.19 0.25 . 1 . . . . 39 ASP N . 6516 1 497 . 1 1 40 40 LEU H H 1 7.924 0.01 . 1 . . . . 40 LEU H . 6516 1 498 . 1 1 40 40 LEU HA H 1 3.806 0.01 . 1 . . . . 40 LEU HA . 6516 1 499 . 1 1 40 40 LEU HB2 H 1 1.738 0.01 . 2 . . . . 40 LEU HB2 . 6516 1 500 . 1 1 40 40 LEU HB3 H 1 1.554 0.01 . 2 . . . . 40 LEU HB3 . 6516 1 501 . 1 1 40 40 LEU HG H 1 1.658 0.01 . 1 . . . . 40 LEU HG . 6516 1 502 . 1 1 40 40 LEU HD11 H 1 0.757 0.01 . 2 . . . . 40 LEU HD1 . 6516 1 503 . 1 1 40 40 LEU HD12 H 1 0.757 0.01 . 2 . . . . 40 LEU HD1 . 6516 1 504 . 1 1 40 40 LEU HD13 H 1 0.757 0.01 . 2 . . . . 40 LEU HD1 . 6516 1 505 . 1 1 40 40 LEU HD21 H 1 0.685 0.01 . 2 . . . . 40 LEU HD2 . 6516 1 506 . 1 1 40 40 LEU HD22 H 1 0.685 0.01 . 2 . . . . 40 LEU HD2 . 6516 1 507 . 1 1 40 40 LEU HD23 H 1 0.685 0.01 . 2 . . . . 40 LEU HD2 . 6516 1 508 . 1 1 40 40 LEU C C 13 179.39 0.12 . 1 . . . . 40 LEU C . 6516 1 509 . 1 1 40 40 LEU CA C 13 57.89 0.30 . 1 . . . . 40 LEU CA . 6516 1 510 . 1 1 40 40 LEU CB C 13 41.39 0.30 . 1 . . . . 40 LEU CB . 6516 1 511 . 1 1 40 40 LEU CG C 13 26.53 0.30 . 1 . . . . 40 LEU CG . 6516 1 512 . 1 1 40 40 LEU CD1 C 13 24.56 0.30 . 2 . . . . 40 LEU CD1 . 6516 1 513 . 1 1 40 40 LEU CD2 C 13 23.25 0.30 . 2 . . . . 40 LEU CD2 . 6516 1 514 . 1 1 40 40 LEU N N 15 118.15 0.25 . 1 . . . . 40 LEU N . 6516 1 515 . 1 1 41 41 VAL H H 1 7.251 0.01 . 1 . . . . 41 VAL H . 6516 1 516 . 1 1 41 41 VAL HA H 1 3.584 0.01 . 1 . . . . 41 VAL HA . 6516 1 517 . 1 1 41 41 VAL HB H 1 2.24 0.01 . 1 . . . . 41 VAL HB . 6516 1 518 . 1 1 41 41 VAL HG11 H 1 1.112 0.01 . 2 . . . . 41 VAL HG1 . 6516 1 519 . 1 1 41 41 VAL HG12 H 1 1.112 0.01 . 2 . . . . 41 VAL HG1 . 6516 1 520 . 1 1 41 41 VAL HG13 H 1 1.112 0.01 . 2 . . . . 41 VAL HG1 . 6516 1 521 . 1 1 41 41 VAL HG21 H 1 0.962 0.01 . 2 . . . . 41 VAL HG2 . 6516 1 522 . 1 1 41 41 VAL HG22 H 1 0.962 0.01 . 2 . . . . 41 VAL HG2 . 6516 1 523 . 1 1 41 41 VAL HG23 H 1 0.962 0.01 . 2 . . . . 41 VAL HG2 . 6516 1 524 . 1 1 41 41 VAL C C 13 178.31 0.12 . 1 . . . . 41 VAL C . 6516 1 525 . 1 1 41 41 VAL CA C 13 66.72 0.30 . 1 . . . . 41 VAL CA . 6516 1 526 . 1 1 41 41 VAL CB C 13 32.02 0.30 . 1 . . . . 41 VAL CB . 6516 1 527 . 1 1 41 41 VAL CG1 C 13 20.53 0.30 . 2 . . . . 41 VAL CG1 . 6516 1 528 . 1 1 41 41 VAL CG2 C 13 19.38 0.30 . 2 . . . . 41 VAL CG2 . 6516 1 529 . 1 1 41 41 VAL N N 15 119.34 0.25 . 1 . . . . 41 VAL N . 6516 1 530 . 1 1 42 42 GLU H H 1 7.722 0.01 . 1 . . . . 42 GLU H . 6516 1 531 . 1 1 42 42 GLU HA H 1 4.019 0.01 . 1 . . . . 42 GLU HA . 6516 1 532 . 1 1 42 42 GLU HB2 H 1 2.058 0.01 . 2 . . . . 42 GLU HB2 . 6516 1 533 . 1 1 42 42 GLU HB3 H 1 1.711 0.01 . 2 . . . . 42 GLU HB3 . 6516 1 534 . 1 1 42 42 GLU HG2 H 1 2.31 0.01 . 1 . . . . 42 GLU HG2 . 6516 1 535 . 1 1 42 42 GLU HG3 H 1 2.31 0.01 . 1 . . . . 42 GLU HG3 . 6516 1 536 . 1 1 42 42 GLU C C 13 179.00 0.12 . 1 . . . . 42 GLU C . 6516 1 537 . 1 1 42 42 GLU CA C 13 59.3 0.30 . 1 . . . . 42 GLU CA . 6516 1 538 . 1 1 42 42 GLU CB C 13 28.94 0.30 . 1 . . . . 42 GLU CB . 6516 1 539 . 1 1 42 42 GLU CG C 13 36.21 0.30 . 1 . . . . 42 GLU CG . 6516 1 540 . 1 1 42 42 GLU N N 15 118.48 0.25 . 1 . . . . 42 GLU N . 6516 1 541 . 1 1 43 43 LEU H H 1 8.563 0.01 . 1 . . . . 43 LEU H . 6516 1 542 . 1 1 43 43 LEU HA H 1 3.921 0.01 . 1 . . . . 43 LEU HA . 6516 1 543 . 1 1 43 43 LEU HB2 H 1 1.546 0.01 . 1 . . . . 43 LEU HB2 . 6516 1 544 . 1 1 43 43 LEU HB3 H 1 1.546 0.01 . 1 . . . . 43 LEU HB3 . 6516 1 545 . 1 1 43 43 LEU HG H 1 1.382 0.01 . 1 . . . . 43 LEU HG . 6516 1 546 . 1 1 43 43 LEU HD11 H 1 0.304 0.01 . 2 . . . . 43 LEU HD1 . 6516 1 547 . 1 1 43 43 LEU HD12 H 1 0.304 0.01 . 2 . . . . 43 LEU HD1 . 6516 1 548 . 1 1 43 43 LEU HD13 H 1 0.304 0.01 . 2 . . . . 43 LEU HD1 . 6516 1 549 . 1 1 43 43 LEU HD21 H 1 0.527 0.01 . 2 . . . . 43 LEU HD2 . 6516 1 550 . 1 1 43 43 LEU HD22 H 1 0.527 0.01 . 2 . . . . 43 LEU HD2 . 6516 1 551 . 1 1 43 43 LEU HD23 H 1 0.527 0.01 . 2 . . . . 43 LEU HD2 . 6516 1 552 . 1 1 43 43 LEU C C 13 179.77 0.12 . 1 . . . . 43 LEU C . 6516 1 553 . 1 1 43 43 LEU CA C 13 58.17 0.30 . 1 . . . . 43 LEU CA . 6516 1 554 . 1 1 43 43 LEU CB C 13 41.99 0.30 . 1 . . . . 43 LEU CB . 6516 1 555 . 1 1 43 43 LEU CG C 13 27.16 0.30 . 1 . . . . 43 LEU CG . 6516 1 556 . 1 1 43 43 LEU CD1 C 13 24.91 0.30 . 2 . . . . 43 LEU CD1 . 6516 1 557 . 1 1 43 43 LEU CD2 C 13 24.89 0.30 . 2 . . . . 43 LEU CD2 . 6516 1 558 . 1 1 43 43 LEU N N 15 122.64 0.25 . 1 . . . . 43 LEU N . 6516 1 559 . 1 1 44 44 ILE H H 1 8.276 0.01 . 1 . . . . 44 ILE H . 6516 1 560 . 1 1 44 44 ILE HA H 1 3.497 0.01 . 1 . . . . 44 ILE HA . 6516 1 561 . 1 1 44 44 ILE HB H 1 2.144 0.01 . 1 . . . . 44 ILE HB . 6516 1 562 . 1 1 44 44 ILE HG12 H 1 1.469 0.01 . 2 . . . . 44 ILE HG12 . 6516 1 563 . 1 1 44 44 ILE HG13 H 1 1.228 0.01 . 2 . . . . 44 ILE HG13 . 6516 1 564 . 1 1 44 44 ILE HG21 H 1 0.788 0.01 . 2 . . . . 44 ILE HG2 . 6516 1 565 . 1 1 44 44 ILE HG22 H 1 0.788 0.01 . 2 . . . . 44 ILE HG2 . 6516 1 566 . 1 1 44 44 ILE HG23 H 1 0.788 0.01 . 2 . . . . 44 ILE HG2 . 6516 1 567 . 1 1 44 44 ILE HD11 H 1 0.649 0.01 . 2 . . . . 44 ILE HD1 . 6516 1 568 . 1 1 44 44 ILE HD12 H 1 0.649 0.01 . 2 . . . . 44 ILE HD1 . 6516 1 569 . 1 1 44 44 ILE HD13 H 1 0.649 0.01 . 2 . . . . 44 ILE HD1 . 6516 1 570 . 1 1 44 44 ILE C C 13 177.98 0.12 . 1 . . . . 44 ILE C . 6516 1 571 . 1 1 44 44 ILE CA C 13 64.18 0.30 . 1 . . . . 44 ILE CA . 6516 1 572 . 1 1 44 44 ILE CB C 13 35.87 0.30 . 1 . . . . 44 ILE CB . 6516 1 573 . 1 1 44 44 ILE CG1 C 13 27.21 0.30 . 1 . . . . 44 ILE CG1 . 6516 1 574 . 1 1 44 44 ILE CG2 C 13 17.8 0.30 . 1 . . . . 44 ILE CG2 . 6516 1 575 . 1 1 44 44 ILE CD1 C 13 10.25 0.30 . 1 . . . . 44 ILE CD1 . 6516 1 576 . 1 1 44 44 ILE N N 15 119.84 0.25 . 1 . . . . 44 ILE N . 6516 1 577 . 1 1 45 45 MET H H 1 7.782 0.01 . 1 . . . . 45 MET H . 6516 1 578 . 1 1 45 45 MET HA H 1 4.397 0.01 . 1 . . . . 45 MET HA . 6516 1 579 . 1 1 45 45 MET HB2 H 1 2.156 0.01 . 1 . . . . 45 MET HB2 . 6516 1 580 . 1 1 45 45 MET HB3 H 1 2.156 0.01 . 1 . . . . 45 MET HB3 . 6516 1 581 . 1 1 45 45 MET HG2 H 1 2.796 0.01 . 2 . . . . 45 MET HG2 . 6516 1 582 . 1 1 45 45 MET HG3 H 1 2.567 0.01 . 2 . . . . 45 MET HG3 . 6516 1 583 . 1 1 45 45 MET HE1 H 1 2.08 0.01 . 1 . . . . 45 MET HE . 6516 1 584 . 1 1 45 45 MET HE2 H 1 2.08 0.01 . 1 . . . . 45 MET HE . 6516 1 585 . 1 1 45 45 MET HE3 H 1 2.08 0.01 . 1 . . . . 45 MET HE . 6516 1 586 . 1 1 45 45 MET C C 13 178.35 0.12 . 1 . . . . 45 MET C . 6516 1 587 . 1 1 45 45 MET CA C 13 59.32 0.30 . 1 . . . . 45 MET CA . 6516 1 588 . 1 1 45 45 MET CB C 13 33.13 0.30 . 1 . . . . 45 MET CB . 6516 1 589 . 1 1 45 45 MET CG C 13 31.98 0.30 . 1 . . . . 45 MET CG . 6516 1 590 . 1 1 45 45 MET CE C 13 16.33 0.30 . 1 . . . . 45 MET CE . 6516 1 591 . 1 1 45 45 MET N N 15 117.63 0.25 . 1 . . . . 45 MET N . 6516 1 592 . 1 1 46 46 ALA H H 1 7.97 0.01 . 1 . . . . 46 ALA H . 6516 1 593 . 1 1 46 46 ALA HA H 1 4.271 0.01 . 1 . . . . 46 ALA HA . 6516 1 594 . 1 1 46 46 ALA HB1 H 1 1.529 0.01 . 1 . . . . 46 ALA HB . 6516 1 595 . 1 1 46 46 ALA HB2 H 1 1.529 0.01 . 1 . . . . 46 ALA HB . 6516 1 596 . 1 1 46 46 ALA HB3 H 1 1.529 0.01 . 1 . . . . 46 ALA HB . 6516 1 597 . 1 1 46 46 ALA C C 13 179.01 0.12 . 1 . . . . 46 ALA C . 6516 1 598 . 1 1 46 46 ALA CA C 13 55.01 0.30 . 1 . . . . 46 ALA CA . 6516 1 599 . 1 1 46 46 ALA CB C 13 18.7 0.30 . 1 . . . . 46 ALA CB . 6516 1 600 . 1 1 46 46 ALA N N 15 122.11 0.25 . 1 . . . . 46 ALA N . 6516 1 601 . 1 1 47 47 LEU H H 1 8.52 0.01 . 1 . . . . 47 LEU H . 6516 1 602 . 1 1 47 47 LEU HA H 1 4.19 0.01 . 1 . . . . 47 LEU HA . 6516 1 603 . 1 1 47 47 LEU HB2 H 1 2.275 0.01 . 2 . . . . 47 LEU HB2 . 6516 1 604 . 1 1 47 47 LEU HB3 H 1 2.145 0.01 . 2 . . . . 47 LEU HB3 . 6516 1 605 . 1 1 47 47 LEU HG H 1 1.402 0.01 . 1 . . . . 47 LEU HG . 6516 1 606 . 1 1 47 47 LEU HD11 H 1 0.713 0.01 . 2 . . . . 47 LEU HD1 . 6516 1 607 . 1 1 47 47 LEU HD12 H 1 0.713 0.01 . 2 . . . . 47 LEU HD1 . 6516 1 608 . 1 1 47 47 LEU HD13 H 1 0.713 0.01 . 2 . . . . 47 LEU HD1 . 6516 1 609 . 1 1 47 47 LEU HD21 H 1 0.933 0.01 . 2 . . . . 47 LEU HD2 . 6516 1 610 . 1 1 47 47 LEU HD22 H 1 0.933 0.01 . 2 . . . . 47 LEU HD2 . 6516 1 611 . 1 1 47 47 LEU HD23 H 1 0.933 0.01 . 2 . . . . 47 LEU HD2 . 6516 1 612 . 1 1 47 47 LEU C C 13 181.39 0.12 . 1 . . . . 47 LEU C . 6516 1 613 . 1 1 47 47 LEU CA C 13 58.21 0.30 . 1 . . . . 47 LEU CA . 6516 1 614 . 1 1 47 47 LEU CB C 13 41.86 0.30 . 1 . . . . 47 LEU CB . 6516 1 615 . 1 1 47 47 LEU CG C 13 28.52 0.30 . 1 . . . . 47 LEU CG . 6516 1 616 . 1 1 47 47 LEU CD1 C 13 24.98 0.30 . 2 . . . . 47 LEU CD1 . 6516 1 617 . 1 1 47 47 LEU CD2 C 13 23.67 0.30 . 2 . . . . 47 LEU CD2 . 6516 1 618 . 1 1 47 47 LEU N N 15 119.65 0.25 . 1 . . . . 47 LEU N . 6516 1 619 . 1 1 48 48 GLU H H 1 8.507 0.01 . 1 . . . . 48 GLU H . 6516 1 620 . 1 1 48 48 GLU HA H 1 4.09 0.01 . 1 . . . . 48 GLU HA . 6516 1 621 . 1 1 48 48 GLU HB2 H 1 2.197 0.01 . 2 . . . . 48 GLU HB2 . 6516 1 622 . 1 1 48 48 GLU HB3 H 1 2.047 0.01 . 2 . . . . 48 GLU HB3 . 6516 1 623 . 1 1 48 48 GLU HG2 H 1 2.359 0.01 . 1 . . . . 48 GLU HG2 . 6516 1 624 . 1 1 48 48 GLU HG3 H 1 2.359 0.01 . 1 . . . . 48 GLU HG3 . 6516 1 625 . 1 1 48 48 GLU C C 13 179.08 0.12 . 1 . . . . 48 GLU C . 6516 1 626 . 1 1 48 48 GLU CA C 13 60.23 0.30 . 1 . . . . 48 GLU CA . 6516 1 627 . 1 1 48 48 GLU CB C 13 30.33 0.30 . 1 . . . . 48 GLU CB . 6516 1 628 . 1 1 48 48 GLU CG C 13 37.24 0.30 . 1 . . . . 48 GLU CG . 6516 1 629 . 1 1 48 48 GLU N N 15 118.81 0.25 . 1 . . . . 48 GLU N . 6516 1 630 . 1 1 49 49 GLU H H 1 7.853 0.01 . 1 . . . . 49 GLU H . 6516 1 631 . 1 1 49 49 GLU HA H 1 4.08 0.01 . 1 . . . . 49 GLU HA . 6516 1 632 . 1 1 49 49 GLU HB2 H 1 2.187 0.01 . 2 . . . . 49 GLU HB2 . 6516 1 633 . 1 1 49 49 GLU HB3 H 1 2.081 0.01 . 2 . . . . 49 GLU HB3 . 6516 1 634 . 1 1 49 49 GLU HG2 H 1 2.754 0.01 . 2 . . . . 49 GLU HG2 . 6516 1 635 . 1 1 49 49 GLU HG3 H 1 2.367 0.01 . 2 . . . . 49 GLU HG3 . 6516 1 636 . 1 1 49 49 GLU C C 13 179.80 0.12 . 1 . . . . 49 GLU C . 6516 1 637 . 1 1 49 49 GLU CA C 13 58.82 0.30 . 1 . . . . 49 GLU CA . 6516 1 638 . 1 1 49 49 GLU CB C 13 30.08 0.30 . 1 . . . . 49 GLU CB . 6516 1 639 . 1 1 49 49 GLU CG C 13 36.44 0.30 . 1 . . . . 49 GLU CG . 6516 1 640 . 1 1 49 49 GLU N N 15 117.14 0.25 . 1 . . . . 49 GLU N . 6516 1 641 . 1 1 50 50 LYS H H 1 8.000 0.01 . 1 . . . . 50 LYS H . 6516 1 642 . 1 1 50 50 LYS HA H 1 3.983 0.01 . 1 . . . . 50 LYS HA . 6516 1 643 . 1 1 50 50 LYS HB2 H 1 1.722 0.01 . 2 . . . . 50 LYS HB2 . 6516 1 644 . 1 1 50 50 LYS HB3 H 1 1.409 0.01 . 2 . . . . 50 LYS HB3 . 6516 1 645 . 1 1 50 50 LYS HG2 H 1 0.772 0.01 . 2 . . . . 50 LYS HG2 . 6516 1 646 . 1 1 50 50 LYS HG3 H 1 0.130 0.01 . 2 . . . . 50 LYS HG3 . 6516 1 647 . 1 1 50 50 LYS HD2 H 1 1.479 0.01 . 2 . . . . 50 LYS HD2 . 6516 1 648 . 1 1 50 50 LYS HD3 H 1 1.338 0.01 . 2 . . . . 50 LYS HD3 . 6516 1 649 . 1 1 50 50 LYS HE2 H 1 2.728 0.01 . 1 . . . . 50 LYS HE2 . 6516 1 650 . 1 1 50 50 LYS HE3 H 1 2.547 0.01 . 1 . . . . 50 LYS HE3 . 6516 1 651 . 1 1 50 50 LYS C C 13 178.69 0.12 . 1 . . . . 50 LYS C . 6516 1 652 . 1 1 50 50 LYS CA C 13 57.56 0.30 . 1 . . . . 50 LYS CA . 6516 1 653 . 1 1 50 50 LYS CB C 13 32.16 0.30 . 1 . . . . 50 LYS CB . 6516 1 654 . 1 1 50 50 LYS CG C 13 24.19 0.30 . 1 . . . . 50 LYS CG . 6516 1 655 . 1 1 50 50 LYS CD C 13 27.77 0.30 . 1 . . . . 50 LYS CD . 6516 1 656 . 1 1 50 50 LYS CE C 13 42.12 0.30 . 1 . . . . 50 LYS CE . 6516 1 657 . 1 1 50 50 LYS N N 15 117.52 0.25 . 1 . . . . 50 LYS N . 6516 1 658 . 1 1 51 51 PHE H H 1 8.071 0.01 . 1 . . . . 51 PHE H . 6516 1 659 . 1 1 51 51 PHE HA H 1 4.623 0.01 . 1 . . . . 51 PHE HA . 6516 1 660 . 1 1 51 51 PHE HB2 H 1 3.43 0.01 . 2 . . . . 51 PHE HB2 . 6516 1 661 . 1 1 51 51 PHE HB3 H 1 2.817 0.01 . 2 . . . . 51 PHE HB3 . 6516 1 662 . 1 1 51 51 PHE HD1 H 1 7.569 0.01 . 1 . . . . 51 PHE HD1 . 6516 1 663 . 1 1 51 51 PHE HD2 H 1 7.569 0.01 . 1 . . . . 51 PHE HD2 . 6516 1 664 . 1 1 51 51 PHE HE1 H 1 7.293 0.01 . 1 . . . . 51 PHE HE1 . 6516 1 665 . 1 1 51 51 PHE HE2 H 1 7.293 0.01 . 1 . . . . 51 PHE HE2 . 6516 1 666 . 1 1 51 51 PHE C C 13 177.69 0.12 . 1 . . . . 51 PHE C . 6516 1 667 . 1 1 51 51 PHE CA C 13 58.39 0.30 . 1 . . . . 51 PHE CA . 6516 1 668 . 1 1 51 51 PHE CB C 13 39.31 0.30 . 1 . . . . 51 PHE CB . 6516 1 669 . 1 1 51 51 PHE N N 15 112.2 0.25 . 1 . . . . 51 PHE N . 6516 1 670 . 1 1 52 52 ASN H H 1 7.895 0.01 . 1 . . . . 52 ASN H . 6516 1 671 . 1 1 52 52 ASN HA H 1 4.511 0.01 . 1 . . . . 52 ASN HA . 6516 1 672 . 1 1 52 52 ASN HB2 H 1 3.178 0.01 . 2 . . . . 52 ASN HB2 . 6516 1 673 . 1 1 52 52 ASN HB3 H 1 2.76 0.01 . 2 . . . . 52 ASN HB3 . 6516 1 674 . 1 1 52 52 ASN HD21 H 1 7.514 0.01 . 2 . . . . 52 ASN HD21 . 6516 1 675 . 1 1 52 52 ASN HD22 H 1 6.746 0.01 . 2 . . . . 52 ASN HD22 . 6516 1 676 . 1 1 52 52 ASN C C 13 174.38 0.12 . 1 . . . . 52 ASN C . 6516 1 677 . 1 1 52 52 ASN CA C 13 54.49 0.30 . 1 . . . . 52 ASN CA . 6516 1 678 . 1 1 52 52 ASN CB C 13 37.02 0.30 . 1 . . . . 52 ASN CB . 6516 1 679 . 1 1 52 52 ASN N N 15 118.16 0.25 . 1 . . . . 52 ASN N . 6516 1 680 . 1 1 52 52 ASN ND2 N 15 111.81 0.25 . 1 . . . . 52 ASN ND2 . 6516 1 681 . 1 1 53 53 VAL H H 1 7.574 0.01 . 1 . . . . 53 VAL H . 6516 1 682 . 1 1 53 53 VAL HA H 1 4.798 0.01 . 1 . . . . 53 VAL HA . 6516 1 683 . 1 1 53 53 VAL HB H 1 2.218 0.01 . 1 . . . . 53 VAL HB . 6516 1 684 . 1 1 53 53 VAL HG11 H 1 0.945 0.01 . 2 . . . . 53 VAL HG1 . 6516 1 685 . 1 1 53 53 VAL HG12 H 1 0.945 0.01 . 2 . . . . 53 VAL HG1 . 6516 1 686 . 1 1 53 53 VAL HG13 H 1 0.945 0.01 . 2 . . . . 53 VAL HG1 . 6516 1 687 . 1 1 53 53 VAL HG21 H 1 0.823 0.01 . 2 . . . . 53 VAL HG2 . 6516 1 688 . 1 1 53 53 VAL HG22 H 1 0.823 0.01 . 2 . . . . 53 VAL HG2 . 6516 1 689 . 1 1 53 53 VAL HG23 H 1 0.823 0.01 . 2 . . . . 53 VAL HG2 . 6516 1 690 . 1 1 53 53 VAL C C 13 174.30 0.12 . 1 . . . . 53 VAL C . 6516 1 691 . 1 1 53 53 VAL CA C 13 58.81 0.30 . 1 . . . . 53 VAL CA . 6516 1 692 . 1 1 53 53 VAL CB C 13 35.73 0.30 . 1 . . . . 53 VAL CB . 6516 1 693 . 1 1 53 53 VAL CG1 C 13 22.09 0.30 . 2 . . . . 53 VAL CG1 . 6516 1 694 . 1 1 53 53 VAL CG2 C 13 19.72 0.30 . 2 . . . . 53 VAL CG2 . 6516 1 695 . 1 1 53 53 VAL N N 15 109.88 0.25 . 1 . . . . 53 VAL N . 6516 1 696 . 1 1 54 54 THR H H 1 8.408 0.01 . 1 . . . . 54 THR H . 6516 1 697 . 1 1 54 54 THR HA H 1 4.592 0.01 . 1 . . . . 54 THR HA . 6516 1 698 . 1 1 54 54 THR HB H 1 3.942 0.01 . 1 . . . . 54 THR HB . 6516 1 699 . 1 1 54 54 THR HG21 H 1 1.13 0.01 . 1 . . . . 54 THR HG2 . 6516 1 700 . 1 1 54 54 THR HG22 H 1 1.13 0.01 . 1 . . . . 54 THR HG2 . 6516 1 701 . 1 1 54 54 THR HG23 H 1 1.13 0.01 . 1 . . . . 54 THR HG2 . 6516 1 702 . 1 1 54 54 THR C C 13 174.47 0.12 . 1 . . . . 54 THR C . 6516 1 703 . 1 1 54 54 THR CA C 13 61.56 0.30 . 1 . . . . 54 THR CA . 6516 1 704 . 1 1 54 54 THR CB C 13 70.39 0.30 . 1 . . . . 54 THR CB . 6516 1 705 . 1 1 54 54 THR CG2 C 13 21.55 0.30 . 1 . . . . 54 THR CG2 . 6516 1 706 . 1 1 54 54 THR N N 15 117.04 0.25 . 1 . . . . 54 THR N . 6516 1 707 . 1 1 55 55 ILE H H 1 9.836 0.01 . 1 . . . . 55 ILE H . 6516 1 708 . 1 1 55 55 ILE HA H 1 4.16 0.01 . 1 . . . . 55 ILE HA . 6516 1 709 . 1 1 55 55 ILE HB H 1 2.17 0.01 . 1 . . . . 55 ILE HB . 6516 1 710 . 1 1 55 55 ILE HG12 H 1 1.56 0.01 . 2 . . . . 55 ILE HG12 . 6516 1 711 . 1 1 55 55 ILE HG13 H 1 1.157 0.01 . 2 . . . . 55 ILE HG13 . 6516 1 712 . 1 1 55 55 ILE HG21 H 1 0.487 0.01 . 2 . . . . 55 ILE HG2 . 6516 1 713 . 1 1 55 55 ILE HG22 H 1 0.487 0.01 . 2 . . . . 55 ILE HG2 . 6516 1 714 . 1 1 55 55 ILE HG23 H 1 0.487 0.01 . 2 . . . . 55 ILE HG2 . 6516 1 715 . 1 1 55 55 ILE HD11 H 1 0.791 0.01 . 2 . . . . 55 ILE HD1 . 6516 1 716 . 1 1 55 55 ILE HD12 H 1 0.791 0.01 . 2 . . . . 55 ILE HD1 . 6516 1 717 . 1 1 55 55 ILE HD13 H 1 0.791 0.01 . 2 . . . . 55 ILE HD1 . 6516 1 718 . 1 1 55 55 ILE C C 13 173.91 0.12 . 1 . . . . 55 ILE C . 6516 1 719 . 1 1 55 55 ILE CA C 13 60.82 0.30 . 1 . . . . 55 ILE CA . 6516 1 720 . 1 1 55 55 ILE CB C 13 38.07 0.30 . 1 . . . . 55 ILE CB . 6516 1 721 . 1 1 55 55 ILE CG1 C 13 26.6 0.30 . 1 . . . . 55 ILE CG1 . 6516 1 722 . 1 1 55 55 ILE CG2 C 13 16.89 0.30 . 1 . . . . 55 ILE CG2 . 6516 1 723 . 1 1 55 55 ILE CD1 C 13 13.96 0.30 . 1 . . . . 55 ILE CD1 . 6516 1 724 . 1 1 55 55 ILE N N 15 130.07 0.25 . 1 . . . . 55 ILE N . 6516 1 725 . 1 1 56 56 SER H H 1 8.924 0.01 . 1 . . . . 56 SER H . 6516 1 726 . 1 1 56 56 SER HA H 1 4.408 0.01 . 1 . . . . 56 SER HA . 6516 1 727 . 1 1 56 56 SER HB2 H 1 4.287 0.01 . 2 . . . . 56 SER HB2 . 6516 1 728 . 1 1 56 56 SER HB3 H 1 4.05 0.01 . 2 . . . . 56 SER HB3 . 6516 1 729 . 1 1 56 56 SER C C 13 174.76 0.12 . 1 . . . . 56 SER C . 6516 1 730 . 1 1 56 56 SER CA C 13 57.79 0.30 . 1 . . . . 56 SER CA . 6516 1 731 . 1 1 56 56 SER CB C 13 64.93 0.30 . 1 . . . . 56 SER CB . 6516 1 732 . 1 1 56 56 SER N N 15 124.05 0.25 . 1 . . . . 56 SER N . 6516 1 733 . 1 1 57 57 ASP H H 1 8.827 0.01 . 1 . . . . 57 ASP H . 6516 1 734 . 1 1 57 57 ASP HA H 1 4.235 0.01 . 1 . . . . 57 ASP HA . 6516 1 735 . 1 1 57 57 ASP HB2 H 1 2.8 0.01 . 2 . . . . 57 ASP HB2 . 6516 1 736 . 1 1 57 57 ASP HB3 H 1 2.65 0.01 . 2 . . . . 57 ASP HB3 . 6516 1 737 . 1 1 57 57 ASP C C 13 174.19 0.12 . 1 . . . . 57 ASP C . 6516 1 738 . 1 1 57 57 ASP CA C 13 57.63 0.30 . 1 . . . . 57 ASP CA . 6516 1 739 . 1 1 57 57 ASP CB C 13 39.72 0.30 . 1 . . . . 57 ASP CB . 6516 1 740 . 1 1 57 57 ASP N N 15 121.27 0.25 . 1 . . . . 57 ASP N . 6516 1 741 . 1 1 58 58 GLN H H 1 8.093 0.01 . 1 . . . . 58 GLN H . 6516 1 742 . 1 1 58 58 GLN HA H 1 4.002 0.01 . 1 . . . . 58 GLN HA . 6516 1 743 . 1 1 58 58 GLN HB2 H 1 1.987 0.01 . 1 . . . . 58 GLN HB2 . 6516 1 744 . 1 1 58 58 GLN HB3 H 1 1.987 0.01 . 1 . . . . 58 GLN HB3 . 6516 1 745 . 1 1 58 58 GLN HG2 H 1 2.393 0.01 . 1 . . . . 58 GLN HG2 . 6516 1 746 . 1 1 58 58 GLN HG3 H 1 2.393 0.01 . 1 . . . . 58 GLN HG3 . 6516 1 747 . 1 1 58 58 GLN HE21 H 1 7.568 0.01 . 2 . . . . 58 GLN HE21 . 6516 1 748 . 1 1 58 58 GLN HE22 H 1 6.87 0.01 . 2 . . . . 58 GLN HE22 . 6516 1 749 . 1 1 58 58 GLN C C 13 178.43 0.12 . 1 . . . . 58 GLN C . 6516 1 750 . 1 1 58 58 GLN CA C 13 58.63 0.30 . 1 . . . . 58 GLN CA . 6516 1 751 . 1 1 58 58 GLN CB C 13 28.65 0.30 . 1 . . . . 58 GLN CB . 6516 1 752 . 1 1 58 58 GLN CG C 13 34.51 0.30 . 1 . . . . 58 GLN CG . 6516 1 753 . 1 1 58 58 GLN N N 15 116.73 0.25 . 1 . . . . 58 GLN N . 6516 1 754 . 1 1 58 58 GLN NE2 N 15 113.02 0.25 . 1 . . . . 58 GLN NE2 . 6516 1 755 . 1 1 59 59 ASP H H 1 7.693 0.01 . 1 . . . . 59 ASP H . 6516 1 756 . 1 1 59 59 ASP HA H 1 4.363 0.01 . 1 . . . . 59 ASP HA . 6516 1 757 . 1 1 59 59 ASP HB2 H 1 2.713 0.01 . 2 . . . . 59 ASP HB2 . 6516 1 758 . 1 1 59 59 ASP HB3 H 1 2.301 0.01 . 2 . . . . 59 ASP HB3 . 6516 1 759 . 1 1 59 59 ASP C C 13 178.45 0.12 . 1 . . . . 59 ASP C . 6516 1 760 . 1 1 59 59 ASP CA C 13 57.04 0.30 . 1 . . . . 59 ASP CA . 6516 1 761 . 1 1 59 59 ASP CB C 13 40.41 0.30 . 1 . . . . 59 ASP CB . 6516 1 762 . 1 1 59 59 ASP N N 15 120.66 0.25 . 1 . . . . 59 ASP N . 6516 1 763 . 1 1 60 60 ALA H H 1 8.570 0.01 . 1 . . . . 60 ALA H . 6516 1 764 . 1 1 60 60 ALA HA H 1 3.62 0.01 . 1 . . . . 60 ALA HA . 6516 1 765 . 1 1 60 60 ALA HB1 H 1 1.365 0.01 . 1 . . . . 60 ALA HB . 6516 1 766 . 1 1 60 60 ALA HB2 H 1 1.365 0.01 . 1 . . . . 60 ALA HB . 6516 1 767 . 1 1 60 60 ALA HB3 H 1 1.365 0.01 . 1 . . . . 60 ALA HB . 6516 1 768 . 1 1 60 60 ALA C C 13 178.92 0.12 . 1 . . . . 60 ALA C . 6516 1 769 . 1 1 60 60 ALA CA C 13 55.24 0.30 . 1 . . . . 60 ALA CA . 6516 1 770 . 1 1 60 60 ALA CB C 13 18.36 0.30 . 1 . . . . 60 ALA CB . 6516 1 771 . 1 1 60 60 ALA N N 15 123.31 0.25 . 1 . . . . 60 ALA N . 6516 1 772 . 1 1 61 61 LEU H H 1 7.070 0.01 . 1 . . . . 61 LEU H . 6516 1 773 . 1 1 61 61 LEU HA H 1 4.09 0.01 . 1 . . . . 61 LEU HA . 6516 1 774 . 1 1 61 61 LEU HB2 H 1 1.853 0.01 . 2 . . . . 61 LEU HB2 . 6516 1 775 . 1 1 61 61 LEU HB3 H 1 1.756 0.01 . 2 . . . . 61 LEU HB3 . 6516 1 776 . 1 1 61 61 LEU HG H 1 1.592 0.01 . 1 . . . . 61 LEU HG . 6516 1 777 . 1 1 61 61 LEU HD11 H 1 0.871 0.01 . 2 . . . . 61 LEU HD1 . 6516 1 778 . 1 1 61 61 LEU HD12 H 1 0.871 0.01 . 2 . . . . 61 LEU HD1 . 6516 1 779 . 1 1 61 61 LEU HD13 H 1 0.871 0.01 . 2 . . . . 61 LEU HD1 . 6516 1 780 . 1 1 61 61 LEU HD21 H 1 0.892 0.01 . 2 . . . . 61 LEU HD2 . 6516 1 781 . 1 1 61 61 LEU HD22 H 1 0.892 0.01 . 2 . . . . 61 LEU HD2 . 6516 1 782 . 1 1 61 61 LEU HD23 H 1 0.892 0.01 . 2 . . . . 61 LEU HD2 . 6516 1 783 . 1 1 61 61 LEU C C 13 179.61 0.12 . 1 . . . . 61 LEU C . 6516 1 784 . 1 1 61 61 LEU CA C 13 56.51 0.30 . 1 . . . . 61 LEU CA . 6516 1 785 . 1 1 61 61 LEU CB C 13 42.37 0.30 . 1 . . . . 61 LEU CB . 6516 1 786 . 1 1 61 61 LEU CG C 13 26.5 0.30 . 1 . . . . 61 LEU CG . 6516 1 787 . 1 1 61 61 LEU CD1 C 13 25.22 0.30 . 2 . . . . 61 LEU CD1 . 6516 1 788 . 1 1 61 61 LEU CD2 C 13 23.25 0.30 . 2 . . . . 61 LEU CD2 . 6516 1 789 . 1 1 61 61 LEU N N 15 115.78 0.25 . 1 . . . . 61 LEU N . 6516 1 790 . 1 1 62 62 LYS H H 1 7.285 0.01 . 1 . . . . 62 LYS H . 6516 1 791 . 1 1 62 62 LYS HA H 1 4.343 0.01 . 1 . . . . 62 LYS HA . 6516 1 792 . 1 1 62 62 LYS HB2 H 1 2.089 0.01 . 2 . . . . 62 LYS HB2 . 6516 1 793 . 1 1 62 62 LYS HB3 H 1 1.838 0.01 . 2 . . . . 62 LYS HB3 . 6516 1 794 . 1 1 62 62 LYS HG2 H 1 1.537 0.01 . 2 . . . . 62 LYS HG2 . 6516 1 795 . 1 1 62 62 LYS HG3 H 1 1.416 0.01 . 2 . . . . 62 LYS HG3 . 6516 1 796 . 1 1 62 62 LYS HD2 H 1 1.72 0.01 . 1 . . . . 62 LYS HD2 . 6516 1 797 . 1 1 62 62 LYS HD3 H 1 1.72 0.01 . 1 . . . . 62 LYS HD3 . 6516 1 798 . 1 1 62 62 LYS HE2 H 1 3.017 0.01 . 1 . . . . 62 LYS HE2 . 6516 1 799 . 1 1 62 62 LYS HE3 H 1 3.017 0.01 . 1 . . . . 62 LYS HE3 . 6516 1 800 . 1 1 62 62 LYS C C 13 177.83 0.12 . 1 . . . . 62 LYS C . 6516 1 801 . 1 1 62 62 LYS CA C 13 55.61 0.30 . 1 . . . . 62 LYS CA . 6516 1 802 . 1 1 62 62 LYS CB C 13 32.76 0.30 . 1 . . . . 62 LYS CB . 6516 1 803 . 1 1 62 62 LYS CG C 13 25.3 0.30 . 1 . . . . 62 LYS CG . 6516 1 804 . 1 1 62 62 LYS CD C 13 29.32 0.30 . 1 . . . . 62 LYS CD . 6516 1 805 . 1 1 62 62 LYS CE C 13 42.33 0.30 . 1 . . . . 62 LYS CE . 6516 1 806 . 1 1 62 62 LYS N N 15 115.44 0.25 . 1 . . . . 62 LYS N . 6516 1 807 . 1 1 63 63 ILE H H 1 7.318 0.01 . 1 . . . . 63 ILE H . 6516 1 808 . 1 1 63 63 ILE HA H 1 4.101 0.01 . 1 . . . . 63 ILE HA . 6516 1 809 . 1 1 63 63 ILE HB H 1 1.952 0.01 . 1 . . . . 63 ILE HB . 6516 1 810 . 1 1 63 63 ILE HG12 H 1 1.566 0.01 . 2 . . . . 63 ILE HG12 . 6516 1 811 . 1 1 63 63 ILE HG13 H 1 1.429 0.01 . 2 . . . . 63 ILE HG13 . 6516 1 812 . 1 1 63 63 ILE HG21 H 1 0.839 0.01 . 2 . . . . 63 ILE HG2 . 6516 1 813 . 1 1 63 63 ILE HG22 H 1 0.839 0.01 . 2 . . . . 63 ILE HG2 . 6516 1 814 . 1 1 63 63 ILE HG23 H 1 0.839 0.01 . 2 . . . . 63 ILE HG2 . 6516 1 815 . 1 1 63 63 ILE HD11 H 1 0.326 0.01 . 2 . . . . 63 ILE HD1 . 6516 1 816 . 1 1 63 63 ILE HD12 H 1 0.326 0.01 . 2 . . . . 63 ILE HD1 . 6516 1 817 . 1 1 63 63 ILE HD13 H 1 0.326 0.01 . 2 . . . . 63 ILE HD1 . 6516 1 818 . 1 1 63 63 ILE C C 13 176.06 0.12 . 1 . . . . 63 ILE C . 6516 1 819 . 1 1 63 63 ILE CA C 13 61.03 0.30 . 1 . . . . 63 ILE CA . 6516 1 820 . 1 1 63 63 ILE CB C 13 36.59 0.30 . 1 . . . . 63 ILE CB . 6516 1 821 . 1 1 63 63 ILE CG1 C 13 27.02 0.30 . 1 . . . . 63 ILE CG1 . 6516 1 822 . 1 1 63 63 ILE CG2 C 13 17.2 0.30 . 1 . . . . 63 ILE CG2 . 6516 1 823 . 1 1 63 63 ILE CD1 C 13 12.5 0.30 . 1 . . . . 63 ILE CD1 . 6516 1 824 . 1 1 63 63 ILE N N 15 121.52 0.25 . 1 . . . . 63 ILE N . 6516 1 825 . 1 1 64 64 ASN H H 1 9.07 0.01 . 1 . . . . 64 ASN H . 6516 1 826 . 1 1 64 64 ASN HA H 1 5.122 0.01 . 1 . . . . 64 ASN HA . 6516 1 827 . 1 1 64 64 ASN HB2 H 1 2.763 0.01 . 1 . . . . 64 ASN HB2 . 6516 1 828 . 1 1 64 64 ASN HB3 H 1 2.763 0.01 . 1 . . . . 64 ASN HB3 . 6516 1 829 . 1 1 64 64 ASN HD21 H 1 7.595 0.01 . 2 . . . . 64 ASN HD21 . 6516 1 830 . 1 1 64 64 ASN HD22 H 1 6.798 0.01 . 2 . . . . 64 ASN HD22 . 6516 1 831 . 1 1 64 64 ASN C C 13 173.00 0.12 . 1 . . . . 64 ASN C . 6516 1 832 . 1 1 64 64 ASN CA C 13 54.43 0.30 . 1 . . . . 64 ASN CA . 6516 1 833 . 1 1 64 64 ASN CB C 13 41.92 0.30 . 1 . . . . 64 ASN CB . 6516 1 834 . 1 1 64 64 ASN N N 15 123.54 0.25 . 1 . . . . 64 ASN N . 6516 1 835 . 1 1 64 64 ASN ND2 N 15 113.3 0.25 . 1 . . . . 64 ASN ND2 . 6516 1 836 . 1 1 65 65 THR H H 1 8.389 0.01 . 1 . . . . 65 THR H . 6516 1 837 . 1 1 65 65 THR HA H 1 4.925 0.01 . 1 . . . . 65 THR HA . 6516 1 838 . 1 1 65 65 THR HB H 1 4.038 0.01 . 1 . . . . 65 THR HB . 6516 1 839 . 1 1 65 65 THR HG21 H 1 0.997 0.01 . 1 . . . . 65 THR HG2 . 6516 1 840 . 1 1 65 65 THR HG22 H 1 0.997 0.01 . 1 . . . . 65 THR HG2 . 6516 1 841 . 1 1 65 65 THR HG23 H 1 0.997 0.01 . 1 . . . . 65 THR HG2 . 6516 1 842 . 1 1 65 65 THR C C 13 175.55 0.12 . 1 . . . . 65 THR C . 6516 1 843 . 1 1 65 65 THR CA C 13 58.14 0.30 . 1 . . . . 65 THR CA . 6516 1 844 . 1 1 65 65 THR CB C 13 73.86 0.30 . 1 . . . . 65 THR CB . 6516 1 845 . 1 1 65 65 THR CG2 C 13 21.62 0.30 . 1 . . . . 65 THR CG2 . 6516 1 846 . 1 1 65 65 THR N N 15 110.5 0.25 . 1 . . . . 65 THR N . 6516 1 847 . 1 1 66 66 VAL H H 1 7.747 0.01 . 1 . . . . 66 VAL H . 6516 1 848 . 1 1 66 66 VAL HA H 1 3.43 0.01 . 1 . . . . 66 VAL HA . 6516 1 849 . 1 1 66 66 VAL HB H 1 2.473 0.01 . 1 . . . . 66 VAL HB . 6516 1 850 . 1 1 66 66 VAL HG11 H 1 0.97 0.01 . 2 . . . . 66 VAL HG1 . 6516 1 851 . 1 1 66 66 VAL HG12 H 1 0.97 0.01 . 2 . . . . 66 VAL HG1 . 6516 1 852 . 1 1 66 66 VAL HG13 H 1 0.97 0.01 . 2 . . . . 66 VAL HG1 . 6516 1 853 . 1 1 66 66 VAL HG21 H 1 0.954 0.01 . 2 . . . . 66 VAL HG2 . 6516 1 854 . 1 1 66 66 VAL HG22 H 1 0.954 0.01 . 2 . . . . 66 VAL HG2 . 6516 1 855 . 1 1 66 66 VAL HG23 H 1 0.954 0.01 . 2 . . . . 66 VAL HG2 . 6516 1 856 . 1 1 66 66 VAL C C 13 174.99 0.12 . 1 . . . . 66 VAL C . 6516 1 857 . 1 1 66 66 VAL CA C 13 67.52 0.30 . 1 . . . . 66 VAL CA . 6516 1 858 . 1 1 66 66 VAL CB C 13 30.9 0.30 . 1 . . . . 66 VAL CB . 6516 1 859 . 1 1 66 66 VAL CG1 C 13 21.27 0.30 . 2 . . . . 66 VAL CG1 . 6516 1 860 . 1 1 66 66 VAL CG2 C 13 20.47 0.30 . 2 . . . . 66 VAL CG2 . 6516 1 861 . 1 1 66 66 VAL N N 15 120.74 0.25 . 1 . . . . 66 VAL N . 6516 1 862 . 1 1 67 67 GLN H H 1 8.264 0.01 . 1 . . . . 67 GLN H . 6516 1 863 . 1 1 67 67 GLN HA H 1 3.78 0.01 . 1 . . . . 67 GLN HA . 6516 1 864 . 1 1 67 67 GLN HB2 H 1 1.908 0.01 . 2 . . . . 67 GLN HB2 . 6516 1 865 . 1 1 67 67 GLN HB3 H 1 1.803 0.01 . 2 . . . . 67 GLN HB3 . 6516 1 866 . 1 1 67 67 GLN HG2 H 1 2.264 0.01 . 2 . . . . 67 GLN HG2 . 6516 1 867 . 1 1 67 67 GLN HG3 H 1 2.196 0.01 . 2 . . . . 67 GLN HG3 . 6516 1 868 . 1 1 67 67 GLN HE21 H 1 7.717 0.01 . 2 . . . . 67 GLN HE21 . 6516 1 869 . 1 1 67 67 GLN HE22 H 1 6.517 0.01 . 2 . . . . 67 GLN HE22 . 6516 1 870 . 1 1 67 67 GLN C C 13 179.01 0.12 . 1 . . . . 67 GLN C . 6516 1 871 . 1 1 67 67 GLN CA C 13 58.8 0.30 . 1 . . . . 67 GLN CA . 6516 1 872 . 1 1 67 67 GLN CB C 13 28.52 0.30 . 1 . . . . 67 GLN CB . 6516 1 873 . 1 1 67 67 GLN CG C 13 33.65 0.30 . 1 . . . . 67 GLN CG . 6516 1 874 . 1 1 67 67 GLN N N 15 119.35 0.25 . 1 . . . . 67 GLN N . 6516 1 875 . 1 1 67 67 GLN NE2 N 15 113.76 0.25 . 1 . . . . 67 GLN NE2 . 6516 1 876 . 1 1 68 68 ASP H H 1 7.838 0.01 . 1 . . . . 68 ASP H . 6516 1 877 . 1 1 68 68 ASP HA H 1 4.369 0.01 . 1 . . . . 68 ASP HA . 6516 1 878 . 1 1 68 68 ASP HB2 H 1 3.225 0.01 . 2 . . . . 68 ASP HB2 . 6516 1 879 . 1 1 68 68 ASP HB3 H 1 2.973 0.01 . 2 . . . . 68 ASP HB3 . 6516 1 880 . 1 1 68 68 ASP C C 13 177.06 0.12 . 1 . . . . 68 ASP C . 6516 1 881 . 1 1 68 68 ASP CA C 13 57.59 0.30 . 1 . . . . 68 ASP CA . 6516 1 882 . 1 1 68 68 ASP CB C 13 42.35 0.30 . 1 . . . . 68 ASP CB . 6516 1 883 . 1 1 68 68 ASP N N 15 118 0.25 . 1 . . . . 68 ASP N . 6516 1 884 . 1 1 69 69 ALA H H 1 7.889 0.01 . 1 . . . . 69 ALA H . 6516 1 885 . 1 1 69 69 ALA HA H 1 3.99 0.01 . 1 . . . . 69 ALA HA . 6516 1 886 . 1 1 69 69 ALA HB1 H 1 1.542 0.01 . 1 . . . . 69 ALA HB . 6516 1 887 . 1 1 69 69 ALA HB2 H 1 1.542 0.01 . 1 . . . . 69 ALA HB . 6516 1 888 . 1 1 69 69 ALA HB3 H 1 1.542 0.01 . 1 . . . . 69 ALA HB . 6516 1 889 . 1 1 69 69 ALA C C 13 179.25 0.12 . 1 . . . . 69 ALA C . 6516 1 890 . 1 1 69 69 ALA CA C 13 55.65 0.30 . 1 . . . . 69 ALA CA . 6516 1 891 . 1 1 69 69 ALA CB C 13 17.41 0.30 . 1 . . . . 69 ALA CB . 6516 1 892 . 1 1 69 69 ALA N N 15 122.29 0.25 . 1 . . . . 69 ALA N . 6516 1 893 . 1 1 70 70 ILE H H 1 8.361 0.01 . 1 . . . . 70 ILE H . 6516 1 894 . 1 1 70 70 ILE HA H 1 3.31 0.01 . 1 . . . . 70 ILE HA . 6516 1 895 . 1 1 70 70 ILE HB H 1 1.91 0.01 . 1 . . . . 70 ILE HB . 6516 1 896 . 1 1 70 70 ILE HG12 H 1 1.863 0.01 . 2 . . . . 70 ILE HG12 . 6516 1 897 . 1 1 70 70 ILE HG13 H 1 1.227 0.01 . 2 . . . . 70 ILE HG13 . 6516 1 898 . 1 1 70 70 ILE HG21 H 1 0.839 0.01 . 2 . . . . 70 ILE HG2 . 6516 1 899 . 1 1 70 70 ILE HG22 H 1 0.839 0.01 . 2 . . . . 70 ILE HG2 . 6516 1 900 . 1 1 70 70 ILE HG23 H 1 0.839 0.01 . 2 . . . . 70 ILE HG2 . 6516 1 901 . 1 1 70 70 ILE HD11 H 1 0.696 0.01 . 2 . . . . 70 ILE HD1 . 6516 1 902 . 1 1 70 70 ILE HD12 H 1 0.696 0.01 . 2 . . . . 70 ILE HD1 . 6516 1 903 . 1 1 70 70 ILE HD13 H 1 0.696 0.01 . 2 . . . . 70 ILE HD1 . 6516 1 904 . 1 1 70 70 ILE C C 13 177.95 0.12 . 1 . . . . 70 ILE C . 6516 1 905 . 1 1 70 70 ILE CA C 13 65.83 0.30 . 1 . . . . 70 ILE CA . 6516 1 906 . 1 1 70 70 ILE CB C 13 38.11 0.30 . 1 . . . . 70 ILE CB . 6516 1 907 . 1 1 70 70 ILE CG1 C 13 26.67 0.30 . 1 . . . . 70 ILE CG1 . 6516 1 908 . 1 1 70 70 ILE CG2 C 13 17.49 0.30 . 1 . . . . 70 ILE CG2 . 6516 1 909 . 1 1 70 70 ILE CD1 C 13 13.91 0.30 . 1 . . . . 70 ILE CD1 . 6516 1 910 . 1 1 70 70 ILE N N 15 118.63 0.25 . 1 . . . . 70 ILE N . 6516 1 911 . 1 1 71 71 ASP H H 1 8.804 0.01 . 1 . . . . 71 ASP H . 6516 1 912 . 1 1 71 71 ASP HA H 1 4.28 0.01 . 1 . . . . 71 ASP HA . 6516 1 913 . 1 1 71 71 ASP HB2 H 1 2.779 0.01 . 2 . . . . 71 ASP HB2 . 6516 1 914 . 1 1 71 71 ASP HB3 H 1 2.585 0.01 . 2 . . . . 71 ASP HB3 . 6516 1 915 . 1 1 71 71 ASP C C 13 177.40 0.12 . 1 . . . . 71 ASP C . 6516 1 916 . 1 1 71 71 ASP CA C 13 57.39 0.30 . 1 . . . . 71 ASP CA . 6516 1 917 . 1 1 71 71 ASP CB C 13 40.27 0.30 . 1 . . . . 71 ASP CB . 6516 1 918 . 1 1 71 71 ASP N N 15 119.11 0.25 . 1 . . . . 71 ASP N . 6516 1 919 . 1 1 72 72 TYR H H 1 7.873 0.01 . 1 . . . . 72 TYR H . 6516 1 920 . 1 1 72 72 TYR HA H 1 3.892 0.01 . 1 . . . . 72 TYR HA . 6516 1 921 . 1 1 72 72 TYR HB2 H 1 3.05 0.01 . 2 . . . . 72 TYR HB2 . 6516 1 922 . 1 1 72 72 TYR HB3 H 1 3.007 0.01 . 2 . . . . 72 TYR HB3 . 6516 1 923 . 1 1 72 72 TYR HD1 H 1 6.891 0.01 . 1 . . . . 72 TYR HD1 . 6516 1 924 . 1 1 72 72 TYR HD2 H 1 6.891 0.01 . 1 . . . . 72 TYR HD2 . 6516 1 925 . 1 1 72 72 TYR HE1 H 1 6.636 0.01 . 1 . . . . 72 TYR HE1 . 6516 1 926 . 1 1 72 72 TYR HE2 H 1 6.636 0.01 . 1 . . . . 72 TYR HE2 . 6516 1 927 . 1 1 72 72 TYR C C 13 178.68 0.12 . 1 . . . . 72 TYR C . 6516 1 928 . 1 1 72 72 TYR CA C 13 62.54 0.30 . 1 . . . . 72 TYR CA . 6516 1 929 . 1 1 72 72 TYR CB C 13 38.78 0.30 . 1 . . . . 72 TYR CB . 6516 1 930 . 1 1 72 72 TYR N N 15 119.58 0.25 . 1 . . . . 72 TYR N . 6516 1 931 . 1 1 73 73 ILE H H 1 8.252 0.01 . 1 . . . . 73 ILE H . 6516 1 932 . 1 1 73 73 ILE HA H 1 3.464 0.01 . 1 . . . . 73 ILE HA . 6516 1 933 . 1 1 73 73 ILE HB H 1 1.763 0.01 . 1 . . . . 73 ILE HB . 6516 1 934 . 1 1 73 73 ILE HG12 H 1 1.332 0.01 . 2 . . . . 73 ILE HG12 . 6516 1 935 . 1 1 73 73 ILE HG13 H 1 1.12 0.01 . 2 . . . . 73 ILE HG13 . 6516 1 936 . 1 1 73 73 ILE HG21 H 1 0.355 0.01 . 2 . . . . 73 ILE HG2 . 6516 1 937 . 1 1 73 73 ILE HG22 H 1 0.355 0.01 . 2 . . . . 73 ILE HG2 . 6516 1 938 . 1 1 73 73 ILE HG23 H 1 0.355 0.01 . 2 . . . . 73 ILE HG2 . 6516 1 939 . 1 1 73 73 ILE HD11 H 1 0.763 0.01 . 2 . . . . 73 ILE HD1 . 6516 1 940 . 1 1 73 73 ILE HD12 H 1 0.763 0.01 . 2 . . . . 73 ILE HD1 . 6516 1 941 . 1 1 73 73 ILE HD13 H 1 0.763 0.01 . 2 . . . . 73 ILE HD1 . 6516 1 942 . 1 1 73 73 ILE C C 13 178.50 0.12 . 1 . . . . 73 ILE C . 6516 1 943 . 1 1 73 73 ILE CA C 13 64.24 0.30 . 1 . . . . 73 ILE CA . 6516 1 944 . 1 1 73 73 ILE CB C 13 37.3 0.30 . 1 . . . . 73 ILE CB . 6516 1 945 . 1 1 73 73 ILE CG1 C 13 27.47 0.30 . 1 . . . . 73 ILE CG1 . 6516 1 946 . 1 1 73 73 ILE CG2 C 13 17.61 0.30 . 1 . . . . 73 ILE CG2 . 6516 1 947 . 1 1 73 73 ILE CD1 C 13 15.49 0.30 . 1 . . . . 73 ILE CD1 . 6516 1 948 . 1 1 73 73 ILE N N 15 120.36 0.25 . 1 . . . . 73 ILE N . 6516 1 949 . 1 1 74 74 GLU H H 1 8.638 0.01 . 1 . . . . 74 GLU H . 6516 1 950 . 1 1 74 74 GLU HA H 1 4.009 0.01 . 1 . . . . 74 GLU HA . 6516 1 951 . 1 1 74 74 GLU HB2 H 1 2.034 0.01 . 1 . . . . 74 GLU HB2 . 6516 1 952 . 1 1 74 74 GLU HB3 H 1 2.034 0.01 . 1 . . . . 74 GLU HB3 . 6516 1 953 . 1 1 74 74 GLU HG2 H 1 2.506 0.01 . 2 . . . . 74 GLU HG2 . 6516 1 954 . 1 1 74 74 GLU HG3 H 1 2.193 0.01 . 2 . . . . 74 GLU HG3 . 6516 1 955 . 1 1 74 74 GLU C C 13 178.14 0.12 . 1 . . . . 74 GLU C . 6516 1 956 . 1 1 74 74 GLU CA C 13 59.04 0.30 . 1 . . . . 74 GLU CA . 6516 1 957 . 1 1 74 74 GLU CB C 13 29.41 0.30 . 1 . . . . 74 GLU CB . 6516 1 958 . 1 1 74 74 GLU CG C 13 37.15 0.30 . 1 . . . . 74 GLU CG . 6516 1 959 . 1 1 74 74 GLU N N 15 117.69 0.25 . 1 . . . . 74 GLU N . 6516 1 960 . 1 1 75 75 LYS H H 1 7.639 0.01 . 1 . . . . 75 LYS H . 6516 1 961 . 1 1 75 75 LYS HA H 1 4.11 0.01 . 1 . . . . 75 LYS HA . 6516 1 962 . 1 1 75 75 LYS HB2 H 1 1.788 0.01 . 2 . . . . 75 LYS HB2 . 6516 1 963 . 1 1 75 75 LYS HB3 H 1 1.718 0.01 . 2 . . . . 75 LYS HB3 . 6516 1 964 . 1 1 75 75 LYS HG2 H 1 1.366 0.01 . 1 . . . . 75 LYS HG2 . 6516 1 965 . 1 1 75 75 LYS HG3 H 1 1.366 0.01 . 1 . . . . 75 LYS HG3 . 6516 1 966 . 1 1 75 75 LYS HD2 H 1 1.547 0.01 . 1 . . . . 75 LYS HD2 . 6516 1 967 . 1 1 75 75 LYS HD3 H 1 1.547 0.01 . 1 . . . . 75 LYS HD3 . 6516 1 968 . 1 1 75 75 LYS HE2 H 1 2.855 0.01 . 1 . . . . 75 LYS HE2 . 6516 1 969 . 1 1 75 75 LYS HE3 H 1 2.855 0.01 . 1 . . . . 75 LYS HE3 . 6516 1 970 . 1 1 75 75 LYS C C 13 178.71 0.12 . 1 . . . . 75 LYS C . 6516 1 971 . 1 1 75 75 LYS CA C 13 58.01 0.30 . 1 . . . . 75 LYS CA . 6516 1 972 . 1 1 75 75 LYS CB C 13 32.71 0.30 . 1 . . . . 75 LYS CB . 6516 1 973 . 1 1 75 75 LYS CG C 13 24.81 0.30 . 1 . . . . 75 LYS CG . 6516 1 974 . 1 1 75 75 LYS CD C 13 29.09 0.30 . 1 . . . . 75 LYS CD . 6516 1 975 . 1 1 75 75 LYS CE C 13 41.98 0.30 . 1 . . . . 75 LYS CE . 6516 1 976 . 1 1 75 75 LYS N N 15 117.33 0.25 . 1 . . . . 75 LYS N . 6516 1 977 . 1 1 76 76 ASN H H 1 7.551 0.01 . 1 . . . . 76 ASN H . 6516 1 978 . 1 1 76 76 ASN HA H 1 4.661 0.01 . 1 . . . . 76 ASN HA . 6516 1 979 . 1 1 76 76 ASN HB2 H 1 2.748 0.01 . 2 . . . . 76 ASN HB2 . 6516 1 980 . 1 1 76 76 ASN HB3 H 1 2.342 0.01 . 2 . . . . 76 ASN HB3 . 6516 1 981 . 1 1 76 76 ASN HD21 H 1 6.939 0.01 . 2 . . . . 76 ASN HD21 . 6516 1 982 . 1 1 76 76 ASN HD22 H 1 6.745 0.01 . 2 . . . . 76 ASN HD22 . 6516 1 983 . 1 1 76 76 ASN C C 13 177.36 0.12 . 1 . . . . 76 ASN C . 6516 1 984 . 1 1 76 76 ASN CA C 13 54.4 0.30 . 1 . . . . 76 ASN CA . 6516 1 985 . 1 1 76 76 ASN CB C 13 41.92 0.30 . 1 . . . . 76 ASN CB . 6516 1 986 . 1 1 76 76 ASN N N 15 116.13 0.25 . 1 . . . . 76 ASN N . 6516 1 987 . 1 1 76 76 ASN ND2 N 15 114.97 0.25 . 1 . . . . 76 ASN ND2 . 6516 1 988 . 1 1 77 77 ASN H H 1 8.006 0.01 . 1 . . . . 77 ASN H . 6516 1 989 . 1 1 77 77 ASN HA H 1 4.721 0.01 . 1 . . . . 77 ASN HA . 6516 1 990 . 1 1 77 77 ASN HB2 H 1 3.191 0.01 . 2 . . . . 77 ASN HB2 . 6516 1 991 . 1 1 77 77 ASN HB3 H 1 2.862 0.01 . 2 . . . . 77 ASN HB3 . 6516 1 992 . 1 1 77 77 ASN HD21 H 1 7.564 0.01 . 2 . . . . 77 ASN HD21 . 6516 1 993 . 1 1 77 77 ASN HD22 H 1 6.89 0.01 . 2 . . . . 77 ASN HD22 . 6516 1 994 . 1 1 77 77 ASN C C 13 174.48 0.12 . 1 . . . . 77 ASN C . 6516 1 995 . 1 1 77 77 ASN CA C 13 53.69 0.30 . 1 . . . . 77 ASN CA . 6516 1 996 . 1 1 77 77 ASN CB C 13 38.88 0.30 . 1 . . . . 77 ASN CB . 6516 1 997 . 1 1 77 77 ASN N N 15 119.24 0.25 . 1 . . . . 77 ASN N . 6516 1 998 . 1 1 77 77 ASN ND2 N 15 111.5 0.25 . 1 . . . . 77 ASN ND2 . 6516 1 999 . 1 1 78 78 LYS H H 1 8.185 0.01 . 1 . . . . 78 LYS H . 6516 1 1000 . 1 1 78 78 LYS HA H 1 4.373 0.01 . 1 . . . . 78 LYS HA . 6516 1 1001 . 1 1 78 78 LYS HB2 H 1 1.923 0.01 . 2 . . . . 78 LYS HB2 . 6516 1 1002 . 1 1 78 78 LYS HB3 H 1 1.797 0.01 . 2 . . . . 78 LYS HB3 . 6516 1 1003 . 1 1 78 78 LYS HG2 H 1 1.462 0.01 . 2 . . . . 78 LYS HG2 . 6516 1 1004 . 1 1 78 78 LYS HG3 H 1 1.445 0.01 . 2 . . . . 78 LYS HG3 . 6516 1 1005 . 1 1 78 78 LYS HD2 H 1 1.702 0.01 . 1 . . . . 78 LYS HD2 . 6516 1 1006 . 1 1 78 78 LYS HD3 H 1 1.702 0.01 . 1 . . . . 78 LYS HD3 . 6516 1 1007 . 1 1 78 78 LYS HE2 H 1 3.024 0.01 . 1 . . . . 78 LYS HE2 . 6516 1 1008 . 1 1 78 78 LYS HE3 H 1 3.024 0.01 . 1 . . . . 78 LYS HE3 . 6516 1 1009 . 1 1 78 78 LYS C C 13 174.89 0.12 . 1 . . . . 78 LYS C . 6516 1 1010 . 1 1 78 78 LYS CA C 13 56.18 0.30 . 1 . . . . 78 LYS CA . 6516 1 1011 . 1 1 78 78 LYS CB C 13 32.92 0.30 . 1 . . . . 78 LYS CB . 6516 1 1012 . 1 1 78 78 LYS CG C 13 24.63 0.30 . 1 . . . . 78 LYS CG . 6516 1 1013 . 1 1 78 78 LYS CD C 13 28.9 0.30 . 1 . . . . 78 LYS CD . 6516 1 1014 . 1 1 78 78 LYS CE C 13 42.1 0.30 . 1 . . . . 78 LYS CE . 6516 1 1015 . 1 1 78 78 LYS N N 15 122.61 0.25 . 1 . . . . 78 LYS N . 6516 1 1016 . 1 1 79 79 GLN H H 1 7.996 0.01 . 1 . . . . 79 GLN H . 6516 1 1017 . 1 1 79 79 GLN HA H 1 4.167 0.01 . 1 . . . . 79 GLN HA . 6516 1 1018 . 1 1 79 79 GLN HB2 H 1 2.135 0.01 . 2 . . . . 79 GLN HB2 . 6516 1 1019 . 1 1 79 79 GLN HB3 H 1 1.95 0.01 . 2 . . . . 79 GLN HB3 . 6516 1 1020 . 1 1 79 79 GLN HG2 H 1 2.331 0.01 . 1 . . . . 79 GLN HG2 . 6516 1 1021 . 1 1 79 79 GLN HG3 H 1 2.331 0.01 . 1 . . . . 79 GLN HG3 . 6516 1 1022 . 1 1 79 79 GLN HE21 H 1 7.512 0.01 . 2 . . . . 79 GLN HE21 . 6516 1 1023 . 1 1 79 79 GLN HE22 H 1 6.811 0.01 . 2 . . . . 79 GLN HE22 . 6516 1 1024 . 1 1 79 79 GLN C C 13 175.70 0.12 . 1 . . . . 79 GLN C . 6516 1 1025 . 1 1 79 79 GLN CA C 13 57.55 0.30 . 1 . . . . 79 GLN CA . 6516 1 1026 . 1 1 79 79 GLN CB C 13 30.44 0.30 . 1 . . . . 79 GLN CB . 6516 1 1027 . 1 1 79 79 GLN CG C 13 34.36 0.30 . 1 . . . . 79 GLN CG . 6516 1 1028 . 1 1 79 79 GLN N N 15 126.62 0.25 . 1 . . . . 79 GLN N . 6516 1 1029 . 1 1 79 79 GLN NE2 N 15 112.4 0.25 . 1 . . . . 79 GLN NE2 . 6516 1 1030 . 3 2 1 1 PNS C28 C 13 74.24 0.30 . 1 . . . . 137 PNS C28 . 6516 1 1031 . 3 2 1 1 PNS C30 C 13 20.53 0.30 . 2 . . . . 137 PNS C30 . 6516 1 1032 . 3 2 1 1 PNS C31 C 13 22.55 0.30 . 2 . . . . 137 PNS C31 . 6516 1 1033 . 3 2 1 1 PNS C32 C 13 76.78 0.30 . 1 . . . . 137 PNS C32 . 6516 1 1034 . 3 2 1 1 PNS C34 C 13 177.57 0.30 . 1 . . . . 137 PNS C34 . 6516 1 1035 . 3 2 1 1 PNS N36 N 15 121.12 0.25 . 1 . . . . 137 PNS N36 . 6516 1 1036 . 3 2 1 1 PNS C37 C 13 38.17 0.30 . 2 . . . . 137 PNS C37 . 6516 1 1037 . 3 2 1 1 PNS C38 C 13 41.18 0.30 . 2 . . . . 137 PNS C38 . 6516 1 1038 . 3 2 1 1 PNS C39 C 13 176.50 0.30 . 1 . . . . 137 PNS C39 . 6516 1 1039 . 3 2 1 1 PNS N41 N 15 123.93 0.25 . 1 . . . . 137 PNS N41 . 6516 1 1040 . 3 2 1 1 PNS C42 C 13 38.08 0.30 . 2 . . . . 137 PNS C42 . 6516 1 1041 . 3 2 1 1 PNS C43 C 13 39.33 0.30 . 2 . . . . 137 PNS C43 . 6516 1 1042 . 3 2 1 1 PNS 2H28 H 1 3.788 0.01 . 2 . . . . 137 PNS 2H28 . 6516 1 1043 . 3 2 1 1 PNS 1H28 H 1 3.383 0.01 . 2 . . . . 137 PNS 1H28 . 6516 1 1044 . 3 2 1 1 PNS 3H30 H 1 0.843 0.01 . 2 . . . . 137 PNS 3H30 . 6516 1 1045 . 3 2 1 1 PNS 2H30 H 1 0.843 0.01 . 2 . . . . 137 PNS 2H30 . 6516 1 1046 . 3 2 1 1 PNS 1H30 H 1 0.843 0.01 . 2 . . . . 137 PNS 1H30 . 6516 1 1047 . 3 2 1 1 PNS 3H31 H 1 0.941 0.01 . 2 . . . . 137 PNS 3H31 . 6516 1 1048 . 3 2 1 1 PNS 2H31 H 1 0.941 0.01 . 2 . . . . 137 PNS 2H31 . 6516 1 1049 . 3 2 1 1 PNS 1H31 H 1 0.941 0.01 . 2 . . . . 137 PNS 1H31 . 6516 1 1050 . 3 2 1 1 PNS H32 H 1 4.003 0.01 . 1 . . . . 137 PNS H32 . 6516 1 1051 . 3 2 1 1 PNS H36 H 1 8.062 0.01 . 1 . . . . 137 PNS H36 . 6516 1 1052 . 3 2 1 1 PNS 2H37 H 1 3.487 0.01 . 2 . . . . 137 PNS 2H37 . 6516 1 1053 . 3 2 1 1 PNS 1H37 H 1 3.487 0.01 . 2 . . . . 137 PNS 1H37 . 6516 1 1054 . 3 2 1 1 PNS 2H38 H 1 2.487 0.01 . 2 . . . . 137 PNS 2H38 . 6516 1 1055 . 3 2 1 1 PNS 1H38 H 1 2.487 0.01 . 2 . . . . 137 PNS 1H38 . 6516 1 1056 . 3 2 1 1 PNS H41 H 1 8.233 0.01 . 1 . . . . 137 PNS H41 . 6516 1 1057 . 3 2 1 1 PNS 2H42 H 1 3.463 0.01 . 2 . . . . 137 PNS 2H42 . 6516 1 1058 . 3 2 1 1 PNS 1H42 H 1 3.463 0.01 . 2 . . . . 137 PNS 1H42 . 6516 1 1059 . 3 2 1 1 PNS 1H43 H 1 2.790 0.01 . 2 . . . . 137 PNS 1H43 . 6516 1 1060 . 3 2 1 1 PNS 2H43 H 1 2.790 0.01 . 2 . . . . 137 PNS 2H43 . 6516 1 1061 . 2 1 41 41 VAL H H 1 7.311 0.01 . 1 . . . . 41 VAL H . 6516 1 1062 . 2 1 41 41 VAL N N 15 119.32 0.25 . 1 . . . . 41 VAL N . 6516 1 1063 . 2 1 60 60 ALA H H 1 8.610 0.01 . 1 . . . . 60 ALA H . 6516 1 1064 . 2 1 60 60 ALA N N 15 123.48 0.25 . 1 . . . . 60 ALA N . 6516 1 1065 . 2 1 61 61 LEU H H 1 7.126 0.01 . 1 . . . . 61 LEU H . 6516 1 1066 . 2 1 61 61 LEU N N 15 115.72 0.25 . 1 . . . . 61 LEU N . 6516 1 1067 . 4 2 1 1 PNS H36 H 1 7.998 0.01 . 1 . . . . 137 PNS H36 . 6516 1 1068 . 4 2 1 1 PNS N36 N 15 121.16 0.25 . 1 . . . . 137 PNS N36 . 6516 1 1069 . 4 2 1 1 PNS H41 H 1 8.184 0.01 . 1 . . . . 137 PNS H41 . 6516 1 1070 . 4 2 1 1 PNS N41 N 15 124.19 0.25 . 1 . . . . 137 PNS N41 . 6516 1 stop_ save_