data_5885 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5885 _Entry.Title ; CHEMICAL SHIFTS OF A FUSED DOCKING DOMAIN FROM THE ERYTHROMYCIN POLYKETIDE SYNTHASE (DEBS), A MODEL FOR THE INTERACTION BETWEEN DEBS 2 AND DEBS 3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-07-29 _Entry.Accession_date 2003-07-29 _Entry.Last_release_date 2003-10-06 _Entry.Original_release_date 2003-10-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Richard Broadhurst . W. . 5885 2 Daniel Nietlispach . . . 5885 3 Michael Wheatcroft . P. . 5885 4 Peter Leadlay . F. . 5885 5 Kira Weissman . J. . 5885 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5885 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 672 5885 '13C chemical shifts' 391 5885 '15N chemical shifts' 116 5885 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-10-06 2003-07-29 original author . 5885 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5885 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22835172 _Citation.DOI . _Citation.PubMed_ID 12954331 _Citation.Full_citation . _Citation.Title 'The Structure of Docking Domains in Modular Polyketide Synthases' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 8 _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 723 _Citation.Page_last 731 _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 Richard Broadhurst . W. . 5885 1 2 Daniel Nietlispach . . . 5885 1 3 Michael Wheatcroft . P. . 5885 1 4 Peter Leadlay . F. . 5885 1 5 Kira Weissman . J. . 5885 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5885 1 'polyketide synthase' 5885 1 DEBS 5885 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DOCK23 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DOCK23 _Assembly.Entry_ID 5885 _Assembly.ID 1 _Assembly.Name 'DIMER OF FUSED DOCKING DOMAINS OF DEBS2 AND DEBS3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID DIMER 5885 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DOCK23 subunit 1' 1 $DOCK23 . . . native . . 1 . . 5885 1 2 'DOCK23 subunit 2' 1 $DOCK23 . . . native . . 1 . . 5885 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PZQ . . . . . . 5885 1 yes PDB 1PZR . . . . . ; The solution structure of the DOCK23 dimer was determined in two fragments, with residues 1-60 deposited in the PDB as 1PZQ, and residues 61-120 deposited as 1PZR ; 5885 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DIMER OF FUSED DOCKING DOMAINS OF DEBS2 AND DEBS3' system 5885 1 DOCK23 abbreviation 5885 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'PORTION OF A MULTIENZYME COMPLEX FOR BIOSYNTHESIS OF 6-deoxyerythronolide B BY SACCHAROPOLYSPORA ERYTHRAEA' 5885 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DOCK23 _Entity.Sf_category entity _Entity.Sf_framecode DOCK23 _Entity.Entry_ID 5885 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '6-deoxyerythronolide B synthase' _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 ; GSAASPAVDIGDRLDELEKA LEALSAEDGHDDVGQRLESL LRRWNSRRADAPSTSAISED ASDDELFSMLDQRFGGGEDL LMSGDNGMTEEKLRRYLKRT VTELDSVTARLREVEHRAGE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'N-TERMINAL RESIDUES GLY-1 AND SER-2 ARE CLONING ARTEFACTS. LEU 81 AND MET 82 FORM A LINKER BETWEEN THE C-TERMINAL FRAGMENT OF DEBS2 AND THE N-TERMINAL FRAGMENT OF DEBS3' _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 PDB 1PZQ . "Structure Of Fused Docking Domains From The Erythromycin Polyketide Synthase (Debs), A Model For The Interaction Between Debs 2" . . . . . 50.00 60 100.00 100.00 3.83e-31 . . . . 5885 1 2 no PDB 1PZR . "Structure Of Fused Docking Domains From The Erythromycin Polyketide Synthase (Debs), A Model For The Interaction Between Debs2 " . . . . . 50.00 60 100.00 100.00 1.54e-32 . . . . 5885 1 3 no EMBL CAA44448 . "6-deoxyerythronolide B synthase II [Saccharopolyspora erythraea NRRL 2338]" . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 4 no EMBL CAM00064 . "EryAII Erythromycin polyketide synthase modules 3 and 4 [Saccharopolyspora erythraea NRRL 2338]" . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 5 no GB AAA26494 . "eryA ORF2 encoding modules 3 & 4 for 6-deoxyerythronolide B formation6-deoxyerythronolide B formation; putative [Saccharopolysp" . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 6 no GB AAV39551 . "EryAII (morphed) [synthetic construct]" . . . . . 65.83 3576 98.73 100.00 4.47e-40 . . . . 5885 1 7 no GB AAV51821 . "EryAII [Saccharopolyspora erythraea]" . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 8 no GB EQD87035 . "alcohol dehydrogenase [Saccharopolyspora erythraea D]" . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 9 no REF WP_011873138 . "erythronolide synthase [Saccharopolyspora erythraea]" . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 10 no REF WP_037306412 . "hypothetical protein [Saccharopolyspora erythraea]" . . . . . 65.00 845 100.00 100.00 1.65e-40 . . . . 5885 1 11 no REF YP_001102990 . "EryAII erythromycin polyketide synthase modules 3 and 4 [Saccharopolyspora erythraea NRRL 2338]" . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 12 no SP Q03132 . "RecName: Full=Erythronolide synthase, modules 3 and 4; AltName: Full=6-deoxyerythronolide B synthase II; AltName: Full=DEBS 2; " . . . . . 65.00 3567 100.00 100.00 4.88e-40 . . . . 5885 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '6-deoxyerythronolide B synthase' common 5885 1 DEBS2/DEBS3 abbreviation 5885 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 5885 1 2 . SER . 5885 1 3 . ALA . 5885 1 4 . ALA . 5885 1 5 . SER . 5885 1 6 . PRO . 5885 1 7 . ALA . 5885 1 8 . VAL . 5885 1 9 . ASP . 5885 1 10 . ILE . 5885 1 11 . GLY . 5885 1 12 . ASP . 5885 1 13 . ARG . 5885 1 14 . LEU . 5885 1 15 . ASP . 5885 1 16 . GLU . 5885 1 17 . LEU . 5885 1 18 . GLU . 5885 1 19 . LYS . 5885 1 20 . ALA . 5885 1 21 . LEU . 5885 1 22 . GLU . 5885 1 23 . ALA . 5885 1 24 . LEU . 5885 1 25 . SER . 5885 1 26 . ALA . 5885 1 27 . GLU . 5885 1 28 . ASP . 5885 1 29 . GLY . 5885 1 30 . HIS . 5885 1 31 . ASP . 5885 1 32 . ASP . 5885 1 33 . VAL . 5885 1 34 . GLY . 5885 1 35 . GLN . 5885 1 36 . ARG . 5885 1 37 . LEU . 5885 1 38 . GLU . 5885 1 39 . SER . 5885 1 40 . LEU . 5885 1 41 . LEU . 5885 1 42 . ARG . 5885 1 43 . ARG . 5885 1 44 . TRP . 5885 1 45 . ASN . 5885 1 46 . SER . 5885 1 47 . ARG . 5885 1 48 . ARG . 5885 1 49 . ALA . 5885 1 50 . ASP . 5885 1 51 . ALA . 5885 1 52 . PRO . 5885 1 53 . SER . 5885 1 54 . THR . 5885 1 55 . SER . 5885 1 56 . ALA . 5885 1 57 . ILE . 5885 1 58 . SER . 5885 1 59 . GLU . 5885 1 60 . ASP . 5885 1 61 . ALA . 5885 1 62 . SER . 5885 1 63 . ASP . 5885 1 64 . ASP . 5885 1 65 . GLU . 5885 1 66 . LEU . 5885 1 67 . PHE . 5885 1 68 . SER . 5885 1 69 . MET . 5885 1 70 . LEU . 5885 1 71 . ASP . 5885 1 72 . GLN . 5885 1 73 . ARG . 5885 1 74 . PHE . 5885 1 75 . GLY . 5885 1 76 . GLY . 5885 1 77 . GLY . 5885 1 78 . GLU . 5885 1 79 . ASP . 5885 1 80 . LEU . 5885 1 81 . LEU . 5885 1 82 . MET . 5885 1 83 . SER . 5885 1 84 . GLY . 5885 1 85 . ASP . 5885 1 86 . ASN . 5885 1 87 . GLY . 5885 1 88 . MET . 5885 1 89 . THR . 5885 1 90 . GLU . 5885 1 91 . GLU . 5885 1 92 . LYS . 5885 1 93 . LEU . 5885 1 94 . ARG . 5885 1 95 . ARG . 5885 1 96 . TYR . 5885 1 97 . LEU . 5885 1 98 . LYS . 5885 1 99 . ARG . 5885 1 100 . THR . 5885 1 101 . VAL . 5885 1 102 . THR . 5885 1 103 . GLU . 5885 1 104 . LEU . 5885 1 105 . ASP . 5885 1 106 . SER . 5885 1 107 . VAL . 5885 1 108 . THR . 5885 1 109 . ALA . 5885 1 110 . ARG . 5885 1 111 . LEU . 5885 1 112 . ARG . 5885 1 113 . GLU . 5885 1 114 . VAL . 5885 1 115 . GLU . 5885 1 116 . HIS . 5885 1 117 . ARG . 5885 1 118 . ALA . 5885 1 119 . GLY . 5885 1 120 . GLU . 5885 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5885 1 . SER 2 2 5885 1 . ALA 3 3 5885 1 . ALA 4 4 5885 1 . SER 5 5 5885 1 . PRO 6 6 5885 1 . ALA 7 7 5885 1 . VAL 8 8 5885 1 . ASP 9 9 5885 1 . ILE 10 10 5885 1 . GLY 11 11 5885 1 . ASP 12 12 5885 1 . ARG 13 13 5885 1 . LEU 14 14 5885 1 . ASP 15 15 5885 1 . GLU 16 16 5885 1 . LEU 17 17 5885 1 . GLU 18 18 5885 1 . LYS 19 19 5885 1 . ALA 20 20 5885 1 . LEU 21 21 5885 1 . GLU 22 22 5885 1 . ALA 23 23 5885 1 . LEU 24 24 5885 1 . SER 25 25 5885 1 . ALA 26 26 5885 1 . GLU 27 27 5885 1 . ASP 28 28 5885 1 . GLY 29 29 5885 1 . HIS 30 30 5885 1 . ASP 31 31 5885 1 . ASP 32 32 5885 1 . VAL 33 33 5885 1 . GLY 34 34 5885 1 . GLN 35 35 5885 1 . ARG 36 36 5885 1 . LEU 37 37 5885 1 . GLU 38 38 5885 1 . SER 39 39 5885 1 . LEU 40 40 5885 1 . LEU 41 41 5885 1 . ARG 42 42 5885 1 . ARG 43 43 5885 1 . TRP 44 44 5885 1 . ASN 45 45 5885 1 . SER 46 46 5885 1 . ARG 47 47 5885 1 . ARG 48 48 5885 1 . ALA 49 49 5885 1 . ASP 50 50 5885 1 . ALA 51 51 5885 1 . PRO 52 52 5885 1 . SER 53 53 5885 1 . THR 54 54 5885 1 . SER 55 55 5885 1 . ALA 56 56 5885 1 . ILE 57 57 5885 1 . SER 58 58 5885 1 . GLU 59 59 5885 1 . ASP 60 60 5885 1 . ALA 61 61 5885 1 . SER 62 62 5885 1 . ASP 63 63 5885 1 . ASP 64 64 5885 1 . GLU 65 65 5885 1 . LEU 66 66 5885 1 . PHE 67 67 5885 1 . SER 68 68 5885 1 . MET 69 69 5885 1 . LEU 70 70 5885 1 . ASP 71 71 5885 1 . GLN 72 72 5885 1 . ARG 73 73 5885 1 . PHE 74 74 5885 1 . GLY 75 75 5885 1 . GLY 76 76 5885 1 . GLY 77 77 5885 1 . GLU 78 78 5885 1 . ASP 79 79 5885 1 . LEU 80 80 5885 1 . LEU 81 81 5885 1 . MET 82 82 5885 1 . SER 83 83 5885 1 . GLY 84 84 5885 1 . ASP 85 85 5885 1 . ASN 86 86 5885 1 . GLY 87 87 5885 1 . MET 88 88 5885 1 . THR 89 89 5885 1 . GLU 90 90 5885 1 . GLU 91 91 5885 1 . LYS 92 92 5885 1 . LEU 93 93 5885 1 . ARG 94 94 5885 1 . ARG 95 95 5885 1 . TYR 96 96 5885 1 . LEU 97 97 5885 1 . LYS 98 98 5885 1 . ARG 99 99 5885 1 . THR 100 100 5885 1 . VAL 101 101 5885 1 . THR 102 102 5885 1 . GLU 103 103 5885 1 . LEU 104 104 5885 1 . ASP 105 105 5885 1 . SER 106 106 5885 1 . VAL 107 107 5885 1 . THR 108 108 5885 1 . ALA 109 109 5885 1 . ARG 110 110 5885 1 . LEU 111 111 5885 1 . ARG 112 112 5885 1 . GLU 113 113 5885 1 . VAL 114 114 5885 1 . GLU 115 115 5885 1 . HIS 116 116 5885 1 . ARG 117 117 5885 1 . ALA 118 118 5885 1 . GLY 119 119 5885 1 . GLU 120 120 5885 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5885 _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 $DOCK23 . 1836 . . 'Saccharopolyspora erythraea' 'Streptomyces erythraeus' . . Eubacteria . Saccharopolyspora erythraea . . . . . . . . . . . . . . . . ERYA . . . . 5885 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 5885 _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 $DOCK23 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . ; THE DOCK23 CONSTRUCT WAS OVEREXPRESSED AS A FUSION TO GLUTATHIONE S TRANSFERASE IN ESCHERICHIA COLI STRAIN BL21 CODONPLUS USING THE PLASMID PGEX4T-3, INITIALLY PURIFIED BY AFFINITY CHROMATOGRAPHY, CLEAVED WITH THROMBIN AND FINALLY PURIFIED BY GEL FILTRATION ; . . 5885 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5885 _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 '6-deoxyerythronolide B synthase' '[U-100% 13C; U-100% 15N]' . . 1 $DOCK23 . . 1.0 . . mM . . . . 5885 1 2 NaH2PO4 . . . . . . . 100 . . mM . . . . 5885 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5885 _Sample.ID 2 _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 '6-deoxyerythronolide B synthase' '[100% 13C; 100% 15N]' . . 1 $DOCK23 . . 0.5 . . mM . . . . 5885 2 2 '6-deoxyerythronolide B synthase' . . . 1 $DOCK23 . . 0.5 . . mM . . . . 5885 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_set_1 _Sample_condition_list.Entry_ID 5885 _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 0.2 na 5885 1 temperature 298 1 K 5885 1 'ionic strength' 0.10 0.01 mM 5885 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 5885 _Software.ID 1 _Software.Name AZARA _Software.Version 2.7 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'DATA PROCESSING' 5885 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 5885 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'MANUAL ASSIGNMENT' 5885 2 stop_ save_ save_ANSIG2 _Software.Sf_category software _Software.Sf_framecode ANSIG2 _Software.Entry_ID 5885 _Software.ID 3 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'MANUAL ASSIGNMENT' 5885 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5885 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5885 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5885 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 BRUKER DRX . 500 . . . 5885 1 2 NMR_spectrometer_2 BRUKER DRX . 800 . . . 5885 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5885 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 3 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 4 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 5 '3D HBHA(CBCACO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 6 '3D HNCA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 7 '3D HN(CO)CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 8 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 9 '3D 15N-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 10 '3D 15N-SEPARATED TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 11 '3D 13C-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 12 '3D HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 13 '3D 13C/15N X-FILTERED 13C-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5885 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HBHA(CBCACO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HN(CO)CA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 15N-SEPARATED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D 15N-SEPARATED TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D 13C-SEPARATED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5885 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 13C/15N X-FILTERED 13C-SEPARATED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemcia_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemcia_shift_reference _Chem_shift_reference.Entry_ID 5885 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5885 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5885 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5885 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_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 5885 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemcia_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 5885 1 2 '2D 1H-13C HSQC' . . . 5885 1 3 '3D HNCACB' . . . 5885 1 4 '3D CBCA(CO)NH' . . . 5885 1 5 '3D HBHA(CBCACO)NH' . . . 5885 1 6 '3D HNCA' . . . 5885 1 7 '3D HN(CO)CA' . . . 5885 1 8 '3D HNCO' . . . 5885 1 9 '3D 15N-SEPARATED NOESY' . . . 5885 1 10 '3D 15N-SEPARATED TOCSY' . . . 5885 1 11 '3D 13C-SEPARATED NOESY' . . . 5885 1 12 '3D HCCH-TOCSY' . . . 5885 1 13 '3D 13C/15N X-FILTERED 13C-SEPARATED NOESY' . . . 5885 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER C C 13 174.218 0.0500 . 1 . . . . . . . . 5885 1 2 . 1 1 3 3 ALA H H 1 8.5170 0.0200 . 1 . . . . . . . . 5885 1 3 . 1 1 3 3 ALA N N 15 125.8270 0.0500 . 1 . . . . . . . . 5885 1 4 . 1 1 3 3 ALA C C 13 177.292 0.0500 . 1 . . . . . . . . 5885 1 5 . 1 1 4 4 ALA HA H 1 4.3565 0.0200 . 1 . . . . . . . . 5885 1 6 . 1 1 4 4 ALA HB1 H 1 1.3995 0.0200 . 1 . . . . . . . . 5885 1 7 . 1 1 4 4 ALA HB2 H 1 1.3995 0.0200 . 1 . . . . . . . . 5885 1 8 . 1 1 4 4 ALA HB3 H 1 1.3995 0.0200 . 1 . . . . . . . . 5885 1 9 . 1 1 4 4 ALA H H 1 8.3190 0.0200 . 1 . . . . . . . . 5885 1 10 . 1 1 4 4 ALA N N 15 122.9340 0.0500 . 1 . . . . . . . . 5885 1 11 . 1 1 4 4 ALA C C 13 177.503 0.0500 . 1 . . . . . . . . 5885 1 12 . 1 1 5 5 SER CB C 13 63.6810 0.0500 . 1 . . . . . . . . 5885 1 13 . 1 1 5 5 SER HA H 1 4.7810 0.0200 . 1 . . . . . . . . 5885 1 14 . 1 1 5 5 SER HB2 H 1 3.8773 0.0200 . 1 . . . . . . . . 5885 1 15 . 1 1 5 5 SER HB3 H 1 3.8773 0.0200 . 1 . . . . . . . . 5885 1 16 . 1 1 5 5 SER H H 1 8.2750 0.0200 . 1 . . . . . . . . 5885 1 17 . 1 1 5 5 SER N N 15 116.1560 0.0500 . 1 . . . . . . . . 5885 1 18 . 1 1 6 6 PRO CA C 13 63.4160 0.0500 . 1 . . . . . . . . 5885 1 19 . 1 1 6 6 PRO CB C 13 32.0890 0.0500 . 1 . . . . . . . . 5885 1 20 . 1 1 6 6 PRO CD C 13 50.4720 0.0500 . 1 . . . . . . . . 5885 1 21 . 1 1 6 6 PRO CG C 13 27.2460 0.0500 . 1 . . . . . . . . 5885 1 22 . 1 1 6 6 PRO HA H 1 4.4509 0.0200 . 1 . . . . . . . . 5885 1 23 . 1 1 6 6 PRO HB2 H 1 2.3265 0.0200 . 2 . . . . . . . . 5885 1 24 . 1 1 6 6 PRO HB3 H 1 1.9381 0.0200 . 2 . . . . . . . . 5885 1 25 . 1 1 6 6 PRO HD2 H 1 3.8047 0.0200 . 1 . . . . . . . . 5885 1 26 . 1 1 6 6 PRO HD3 H 1 3.8047 0.0200 . 1 . . . . . . . . 5885 1 27 . 1 1 6 6 PRO HG2 H 1 2.0416 0.0200 . 1 . . . . . . . . 5885 1 28 . 1 1 6 6 PRO HG3 H 1 2.0416 0.0200 . 1 . . . . . . . . 5885 1 29 . 1 1 6 6 PRO C C 13 176.577 0.0500 . 1 . . . . . . . . 5885 1 30 . 1 1 7 7 ALA CA C 13 52.7170 0.0500 . 1 . . . . . . . . 5885 1 31 . 1 1 7 7 ALA CB C 13 18.8490 0.0500 . 1 . . . . . . . . 5885 1 32 . 1 1 7 7 ALA HA H 1 4.2860 0.0200 . 1 . . . . . . . . 5885 1 33 . 1 1 7 7 ALA HB1 H 1 1.3794 0.0200 . 1 . . . . . . . . 5885 1 34 . 1 1 7 7 ALA HB2 H 1 1.3794 0.0200 . 1 . . . . . . . . 5885 1 35 . 1 1 7 7 ALA HB3 H 1 1.3794 0.0200 . 1 . . . . . . . . 5885 1 36 . 1 1 7 7 ALA H H 1 8.3867 0.0200 . 1 . . . . . . . . 5885 1 37 . 1 1 7 7 ALA N N 15 123.4130 0.0500 . 1 . . . . . . . . 5885 1 38 . 1 1 7 7 ALA C C 13 177.704 0.0500 . 1 . . . . . . . . 5885 1 39 . 1 1 8 8 VAL CA C 13 62.2750 0.0500 . 1 . . . . . . . . 5885 1 40 . 1 1 8 8 VAL CB C 13 33.2020 0.0500 . 1 . . . . . . . . 5885 1 41 . 1 1 8 8 VAL CG1 C 13 21.1600 0.0500 . 1 . . . . . . . . 5885 1 42 . 1 1 8 8 VAL CG2 C 13 21.1600 0.0500 . 1 . . . . . . . . 5885 1 43 . 1 1 8 8 VAL HA H 1 4.0795 0.0200 . 1 . . . . . . . . 5885 1 44 . 1 1 8 8 VAL HB H 1 2.0173 0.0200 . 1 . . . . . . . . 5885 1 45 . 1 1 8 8 VAL HG11 H 1 0.9342 0.0200 . 1 . . . . . . . . 5885 1 46 . 1 1 8 8 VAL HG12 H 1 0.9342 0.0200 . 1 . . . . . . . . 5885 1 47 . 1 1 8 8 VAL HG13 H 1 0.9342 0.0200 . 1 . . . . . . . . 5885 1 48 . 1 1 8 8 VAL HG21 H 1 0.9342 0.0200 . 1 . . . . . . . . 5885 1 49 . 1 1 8 8 VAL HG22 H 1 0.9342 0.0200 . 1 . . . . . . . . 5885 1 50 . 1 1 8 8 VAL HG23 H 1 0.9342 0.0200 . 1 . . . . . . . . 5885 1 51 . 1 1 8 8 VAL H H 1 8.0333 0.0200 . 1 . . . . . . . . 5885 1 52 . 1 1 8 8 VAL N N 15 119.5630 0.0500 . 1 . . . . . . . . 5885 1 53 . 1 1 8 8 VAL C C 13 176.033 0.0500 . 1 . . . . . . . . 5885 1 54 . 1 1 9 9 ASP CA C 13 54.1645 0.0500 . 1 . . . . . . . . 5885 1 55 . 1 1 9 9 ASP CB C 13 42.2010 0.0500 . 1 . . . . . . . . 5885 1 56 . 1 1 9 9 ASP HA H 1 4.6887 0.0200 . 1 . . . . . . . . 5885 1 57 . 1 1 9 9 ASP HB2 H 1 2.7698 0.0200 . 1 . . . . . . . . 5885 1 58 . 1 1 9 9 ASP HB3 H 1 2.7698 0.0200 . 1 . . . . . . . . 5885 1 59 . 1 1 9 9 ASP H H 1 8.7084 0.0200 . 1 . . . . . . . . 5885 1 60 . 1 1 9 9 ASP N N 15 125.6120 0.0500 . 1 . . . . . . . . 5885 1 61 . 1 1 9 9 ASP C C 13 177.436 0.0500 . 1 . . . . . . . . 5885 1 62 . 1 1 10 10 ILE CA C 13 61.7900 0.0500 . 1 . . . . . . . . 5885 1 63 . 1 1 10 10 ILE CB C 13 37.7910 0.0500 . 1 . . . . . . . . 5885 1 64 . 1 1 10 10 ILE CD1 C 13 13.9680 0.0500 . 2 . . . . . . . . 5885 1 65 . 1 1 10 10 ILE CG1 C 13 28.8040 0.0500 . 1 . . . . . . . . 5885 1 66 . 1 1 10 10 ILE CG2 C 13 18.3900 0.0500 . 2 . . . . . . . . 5885 1 67 . 1 1 10 10 ILE HA H 1 3.9251 0.0200 . 1 . . . . . . . . 5885 1 68 . 1 1 10 10 ILE HB H 1 1.8322 0.0200 . 1 . . . . . . . . 5885 1 69 . 1 1 10 10 ILE HD11 H 1 0.6947 0.0200 . 1 . . . . . . . . 5885 1 70 . 1 1 10 10 ILE HD12 H 1 0.6947 0.0200 . 1 . . . . . . . . 5885 1 71 . 1 1 10 10 ILE HD13 H 1 0.6947 0.0200 . 1 . . . . . . . . 5885 1 72 . 1 1 10 10 ILE HG12 H 1 1.2280 0.0200 . 2 . . . . . . . . 5885 1 73 . 1 1 10 10 ILE HG13 H 1 1.1093 0.0200 . 2 . . . . . . . . 5885 1 74 . 1 1 10 10 ILE HG21 H 1 0.8050 0.0200 . 1 . . . . . . . . 5885 1 75 . 1 1 10 10 ILE HG22 H 1 0.8050 0.0200 . 1 . . . . . . . . 5885 1 76 . 1 1 10 10 ILE HG23 H 1 0.8050 0.0200 . 1 . . . . . . . . 5885 1 77 . 1 1 10 10 ILE H H 1 8.5083 0.0200 . 1 . . . . . . . . 5885 1 78 . 1 1 10 10 ILE N N 15 122.8180 0.0500 . 1 . . . . . . . . 5885 1 79 . 1 1 10 10 ILE C C 13 176.323 0.0500 . 1 . . . . . . . . 5885 1 80 . 1 1 11 11 GLY CA C 13 47.3960 0.0500 . 1 . . . . . . . . 5885 1 81 . 1 1 11 11 GLY HA2 H 1 3.9120 0.0200 . 2 . . . . . . . . 5885 1 82 . 1 1 11 11 GLY HA3 H 1 3.6445 0.0200 . 2 . . . . . . . . 5885 1 83 . 1 1 11 11 GLY H H 1 8.4790 0.0200 . 1 . . . . . . . . 5885 1 84 . 1 1 11 11 GLY N N 15 110.42 0.0500 . 1 . . . . . . . . 5885 1 85 . 1 1 11 11 GLY C C 13 175.880 0.0500 . 1 . . . . . . . . 5885 1 86 . 1 1 12 12 ASP CA C 13 57.2250 0.0500 . 1 . . . . . . . . 5885 1 87 . 1 1 12 12 ASP CB C 13 40.5700 0.0500 . 1 . . . . . . . . 5885 1 88 . 1 1 12 12 ASP HA H 1 4.4575 0.0200 . 1 . . . . . . . . 5885 1 89 . 1 1 12 12 ASP HB2 H 1 2.8389 0.0200 . 2 . . . . . . . . 5885 1 90 . 1 1 12 12 ASP HB3 H 1 2.7418 0.0200 . 2 . . . . . . . . 5885 1 91 . 1 1 12 12 ASP H H 1 7.5827 0.0200 . 1 . . . . . . . . 5885 1 92 . 1 1 12 12 ASP N N 15 121.0170 0.0500 . 1 . . . . . . . . 5885 1 93 . 1 1 12 12 ASP C C 13 178.881 0.0500 . 1 . . . . . . . . 5885 1 94 . 1 1 13 13 ARG CB C 13 30.5240 0.0500 . 1 . . . . . . . . 5885 1 95 . 1 1 13 13 ARG CG C 13 27.5170 0.0500 . 1 . . . . . . . . 5885 1 96 . 1 1 13 13 ARG HA H 1 4.0040 0.0200 . 1 . . . . . . . . 5885 1 97 . 1 1 13 13 ARG HB2 H 1 1.9120 0.0200 . 2 . . . . . . . . 5885 1 98 . 1 1 13 13 ARG HB3 H 1 1.7488 0.0200 . 2 . . . . . . . . 5885 1 99 . 1 1 13 13 ARG HG2 H 1 1.6397 0.0200 . 1 . . . . . . . . 5885 1 100 . 1 1 13 13 ARG HG3 H 1 1.6397 0.0200 . 1 . . . . . . . . 5885 1 101 . 1 1 13 13 ARG H H 1 7.9056 0.0200 . 1 . . . . . . . . 5885 1 102 . 1 1 13 13 ARG N N 15 118.3040 0.0500 . 1 . . . . . . . . 5885 1 103 . 1 1 13 13 ARG C C 13 180.455 0.0500 . 1 . . . . . . . . 5885 1 104 . 1 1 14 14 LEU CA C 13 58.1490 0.0500 . 1 . . . . . . . . 5885 1 105 . 1 1 14 14 LEU CB C 13 40.7740 0.0500 . 1 . . . . . . . . 5885 1 106 . 1 1 14 14 LEU CD1 C 13 26.4370 0.0500 . 2 . . . . . . . . 5885 1 107 . 1 1 14 14 LEU CD2 C 13 23.7870 0.0500 . 2 . . . . . . . . 5885 1 108 . 1 1 14 14 LEU CG C 13 26.7370 0.0500 . 1 . . . . . . . . 5885 1 109 . 1 1 14 14 LEU HA H 1 3.9527 0.0200 . 1 . . . . . . . . 5885 1 110 . 1 1 14 14 LEU HB2 H 1 2.0495 0.0200 . 2 . . . . . . . . 5885 1 111 . 1 1 14 14 LEU HB3 H 1 1.2063 0.0200 . 2 . . . . . . . . 5885 1 112 . 1 1 14 14 LEU HD11 H 1 0.7445 0.0200 . 2 . . . . . . . . 5885 1 113 . 1 1 14 14 LEU HD12 H 1 0.7445 0.0200 . 2 . . . . . . . . 5885 1 114 . 1 1 14 14 LEU HD13 H 1 0.7445 0.0200 . 2 . . . . . . . . 5885 1 115 . 1 1 14 14 LEU HD21 H 1 0.6396 0.0200 . 2 . . . . . . . . 5885 1 116 . 1 1 14 14 LEU HD22 H 1 0.6396 0.0200 . 2 . . . . . . . . 5885 1 117 . 1 1 14 14 LEU HD23 H 1 0.6396 0.0200 . 2 . . . . . . . . 5885 1 118 . 1 1 14 14 LEU HG H 1 1.6802 0.0200 . 1 . . . . . . . . 5885 1 119 . 1 1 14 14 LEU H H 1 8.4874 0.0200 . 1 . . . . . . . . 5885 1 120 . 1 1 14 14 LEU N N 15 120.8960 0.0500 . 1 . . . . . . . . 5885 1 121 . 1 1 14 14 LEU C C 13 178.143 0.0500 . 1 . . . . . . . . 5885 1 122 . 1 1 15 15 ASP CA C 13 57.6410 0.0500 . 1 . . . . . . . . 5885 1 123 . 1 1 15 15 ASP CB C 13 39.9695 0.0500 . 1 . . . . . . . . 5885 1 124 . 1 1 15 15 ASP HA H 1 4.2958 0.0200 . 1 . . . . . . . . 5885 1 125 . 1 1 15 15 ASP HB2 H 1 3.0238 0.0200 . 2 . . . . . . . . 5885 1 126 . 1 1 15 15 ASP HB3 H 1 2.6873 0.0200 . 2 . . . . . . . . 5885 1 127 . 1 1 15 15 ASP H H 1 8.4105 0.0200 . 1 . . . . . . . . 5885 1 128 . 1 1 15 15 ASP N N 15 121.1470 0.0500 . 1 . . . . . . . . 5885 1 129 . 1 1 15 15 ASP C C 13 179.349 0.0500 . 1 . . . . . . . . 5885 1 130 . 1 1 16 16 GLU CA C 13 59.0340 0.0500 . 1 . . . . . . . . 5885 1 131 . 1 1 16 16 GLU CB C 13 29.8440 0.0500 . 1 . . . . . . . . 5885 1 132 . 1 1 16 16 GLU CG C 13 36.4843 0.0500 . 1 . . . . . . . . 5885 1 133 . 1 1 16 16 GLU HA H 1 4.0091 0.0200 . 1 . . . . . . . . 5885 1 134 . 1 1 16 16 GLU HB2 H 1 2.0577 0.0200 . 1 . . . . . . . . 5885 1 135 . 1 1 16 16 GLU HB3 H 1 2.0577 0.0200 . 1 . . . . . . . . 5885 1 136 . 1 1 16 16 GLU HG2 H 1 2.4630 0.0200 . 2 . . . . . . . . 5885 1 137 . 1 1 16 16 GLU HG3 H 1 2.2700 0.0200 . 2 . . . . . . . . 5885 1 138 . 1 1 16 16 GLU H H 1 8.0893 0.0200 . 1 . . . . . . . . 5885 1 139 . 1 1 16 16 GLU N N 15 118.5470 0.0500 . 1 . . . . . . . . 5885 1 140 . 1 1 16 16 GLU C C 13 179.688 0.0500 . 1 . . . . . . . . 5885 1 141 . 1 1 17 17 LEU CA C 13 57.9700 0.0500 . 1 . . . . . . . . 5885 1 142 . 1 1 17 17 LEU CB C 13 41.4080 0.0500 . 1 . . . . . . . . 5885 1 143 . 1 1 17 17 LEU CD1 C 13 26.8710 0.0500 . 1 . . . . . . . . 5885 1 144 . 1 1 17 17 LEU CD2 C 13 26.8710 0.0500 . 1 . . . . . . . . 5885 1 145 . 1 1 17 17 LEU HA H 1 3.9619 0.0200 . 1 . . . . . . . . 5885 1 146 . 1 1 17 17 LEU HB2 H 1 1.9455 0.0200 . 1 . . . . . . . . 5885 1 147 . 1 1 17 17 LEU HB3 H 1 1.5857 0.0200 . 1 . . . . . . . . 5885 1 148 . 1 1 17 17 LEU HD11 H 1 0.7063 0.0200 . 1 . . . . . . . . 5885 1 149 . 1 1 17 17 LEU HD12 H 1 0.7063 0.0200 . 1 . . . . . . . . 5885 1 150 . 1 1 17 17 LEU HD13 H 1 0.7063 0.0200 . 1 . . . . . . . . 5885 1 151 . 1 1 17 17 LEU HD21 H 1 0.7063 0.0200 . 1 . . . . . . . . 5885 1 152 . 1 1 17 17 LEU HD22 H 1 0.7063 0.0200 . 1 . . . . . . . . 5885 1 153 . 1 1 17 17 LEU HD23 H 1 0.7063 0.0200 . 1 . . . . . . . . 5885 1 154 . 1 1 17 17 LEU H H 1 8.0993 0.0200 . 1 . . . . . . . . 5885 1 155 . 1 1 17 17 LEU N N 15 121.5610 0.0500 . 1 . . . . . . . . 5885 1 156 . 1 1 17 17 LEU C C 13 177.438 0.0500 . 1 . . . . . . . . 5885 1 157 . 1 1 18 18 GLU CA C 13 60.4330 0.0500 . 1 . . . . . . . . 5885 1 158 . 1 1 18 18 GLU CB C 13 29.5450 0.0500 . 1 . . . . . . . . 5885 1 159 . 1 1 18 18 GLU CG C 13 36.1595 0.0500 . 1 . . . . . . . . 5885 1 160 . 1 1 18 18 GLU HA H 1 3.7757 0.0200 . 1 . . . . . . . . 5885 1 161 . 1 1 18 18 GLU HB2 H 1 2.2162 0.0200 . 1 . . . . . . . . 5885 1 162 . 1 1 18 18 GLU HB3 H 1 2.2162 0.0200 . 1 . . . . . . . . 5885 1 163 . 1 1 18 18 GLU HG2 H 1 2.3433 0.0200 . 2 . . . . . . . . 5885 1 164 . 1 1 18 18 GLU HG3 H 1 2.2267 0.0200 . 2 . . . . . . . . 5885 1 165 . 1 1 18 18 GLU H H 1 8.6409 0.0200 . 1 . . . . . . . . 5885 1 166 . 1 1 18 18 GLU N N 15 119.3510 0.0500 . 1 . . . . . . . . 5885 1 167 . 1 1 18 18 GLU C C 13 178.720 0.0500 . 1 . . . . . . . . 5885 1 168 . 1 1 19 19 LYS CA C 13 59.1520 0.0500 . 1 . . . . . . . . 5885 1 169 . 1 1 19 19 LYS CB C 13 32.5030 0.0500 . 1 . . . . . . . . 5885 1 170 . 1 1 19 19 LYS CD C 13 29.3097 0.0500 . 1 . . . . . . . . 5885 1 171 . 1 1 19 19 LYS CG C 13 25.2700 0.0500 . 1 . . . . . . . . 5885 1 172 . 1 1 19 19 LYS HA H 1 4.0538 0.0200 . 1 . . . . . . . . 5885 1 173 . 1 1 19 19 LYS HB2 H 1 1.8964 0.0200 . 1 . . . . . . . . 5885 1 174 . 1 1 19 19 LYS HB3 H 1 1.8964 0.0200 . 1 . . . . . . . . 5885 1 175 . 1 1 19 19 LYS HD2 H 1 1.6763 0.0200 . 1 . . . . . . . . 5885 1 176 . 1 1 19 19 LYS HD3 H 1 1.6763 0.0200 . 1 . . . . . . . . 5885 1 177 . 1 1 19 19 LYS HE2 H 1 2.9512 0.0200 . 1 . . . . . . . . 5885 1 178 . 1 1 19 19 LYS HE3 H 1 2.9512 0.0200 . 1 . . . . . . . . 5885 1 179 . 1 1 19 19 LYS HG2 H 1 1.6300 0.0200 . 2 . . . . . . . . 5885 1 180 . 1 1 19 19 LYS HG3 H 1 1.4877 0.0200 . 2 . . . . . . . . 5885 1 181 . 1 1 19 19 LYS H H 1 7.4963 0.0200 . 1 . . . . . . . . 5885 1 182 . 1 1 19 19 LYS N N 15 116.5500 0.0500 . 1 . . . . . . . . 5885 1 183 . 1 1 19 19 LYS C C 13 179.306 0.0500 . 1 . . . . . . . . 5885 1 184 . 1 1 20 20 ALA CA C 13 54.8670 0.0500 . 1 . . . . . . . . 5885 1 185 . 1 1 20 20 ALA CB C 13 17.9720 0.0500 . 1 . . . . . . . . 5885 1 186 . 1 1 20 20 ALA HA H 1 4.1754 0.0200 . 1 . . . . . . . . 5885 1 187 . 1 1 20 20 ALA HB1 H 1 1.4269 0.0200 . 1 . . . . . . . . 5885 1 188 . 1 1 20 20 ALA HB2 H 1 1.4269 0.0200 . 1 . . . . . . . . 5885 1 189 . 1 1 20 20 ALA HB3 H 1 1.4269 0.0200 . 1 . . . . . . . . 5885 1 190 . 1 1 20 20 ALA H H 1 7.9912 0.0200 . 1 . . . . . . . . 5885 1 191 . 1 1 20 20 ALA N N 15 122.5550 0.0500 . 1 . . . . . . . . 5885 1 192 . 1 1 20 20 ALA C C 13 180.430 0.0500 . 1 . . . . . . . . 5885 1 193 . 1 1 21 21 LEU CA C 13 57.6650 0.0500 . 1 . . . . . . . . 5885 1 194 . 1 1 21 21 LEU CB C 13 41.1745 0.0500 . 1 . . . . . . . . 5885 1 195 . 1 1 21 21 LEU CD1 C 13 26.8547 0.0500 . 2 . . . . . . . . 5885 1 196 . 1 1 21 21 LEU CD2 C 13 23.4560 0.0500 . 2 . . . . . . . . 5885 1 197 . 1 1 21 21 LEU HA H 1 4.0619 0.0200 . 1 . . . . . . . . 5885 1 198 . 1 1 21 21 LEU HB2 H 1 2.0269 0.0200 . 2 . . . . . . . . 5885 1 199 . 1 1 21 21 LEU HB3 H 1 1.7445 0.0200 . 2 . . . . . . . . 5885 1 200 . 1 1 21 21 LEU HD11 H 1 0.7155 0.0200 . 2 . . . . . . . . 5885 1 201 . 1 1 21 21 LEU HD12 H 1 0.7155 0.0200 . 2 . . . . . . . . 5885 1 202 . 1 1 21 21 LEU HD13 H 1 0.7155 0.0200 . 2 . . . . . . . . 5885 1 203 . 1 1 21 21 LEU HD21 H 1 0.3660 0.0200 . 2 . . . . . . . . 5885 1 204 . 1 1 21 21 LEU HD22 H 1 0.3660 0.0200 . 2 . . . . . . . . 5885 1 205 . 1 1 21 21 LEU HD23 H 1 0.3660 0.0200 . 2 . . . . . . . . 5885 1 206 . 1 1 21 21 LEU H H 1 8.7089 0.0200 . 1 . . . . . . . . 5885 1 207 . 1 1 21 21 LEU N N 15 117.1910 0.0500 . 1 . . . . . . . . 5885 1 208 . 1 1 21 21 LEU C C 13 179.987 0.0500 . 1 . . . . . . . . 5885 1 209 . 1 1 22 22 GLU CA C 13 59.0720 0.0500 . 1 . . . . . . . . 5885 1 210 . 1 1 22 22 GLU CB C 13 29.3830 0.0500 . 1 . . . . . . . . 5885 1 211 . 1 1 22 22 GLU CG C 13 36.1790 0.0500 . 1 . . . . . . . . 5885 1 212 . 1 1 22 22 GLU HA H 1 4.0743 0.0200 . 1 . . . . . . . . 5885 1 213 . 1 1 22 22 GLU HB2 H 1 2.1805 0.0200 . 1 . . . . . . . . 5885 1 214 . 1 1 22 22 GLU HB3 H 1 2.1805 0.0200 . 1 . . . . . . . . 5885 1 215 . 1 1 22 22 GLU HG2 H 1 2.4383 0.0200 . 1 . . . . . . . . 5885 1 216 . 1 1 22 22 GLU HG3 H 1 2.4383 0.0200 . 1 . . . . . . . . 5885 1 217 . 1 1 22 22 GLU H H 1 7.9366 0.0200 . 1 . . . . . . . . 5885 1 218 . 1 1 22 22 GLU N N 15 118.4290 0.0500 . 1 . . . . . . . . 5885 1 219 . 1 1 22 22 GLU C C 13 178.532 0.0500 . 1 . . . . . . . . 5885 1 220 . 1 1 23 23 ALA CA C 13 53.4780 0.0500 . 1 . . . . . . . . 5885 1 221 . 1 1 23 23 ALA CB C 13 18.7700 0.0500 . 1 . . . . . . . . 5885 1 222 . 1 1 23 23 ALA HA H 1 4.3390 0.0200 . 1 . . . . . . . . 5885 1 223 . 1 1 23 23 ALA HB1 H 1 1.5529 0.0200 . 1 . . . . . . . . 5885 1 224 . 1 1 23 23 ALA HB2 H 1 1.5529 0.0200 . 1 . . . . . . . . 5885 1 225 . 1 1 23 23 ALA HB3 H 1 1.5529 0.0200 . 1 . . . . . . . . 5885 1 226 . 1 1 23 23 ALA H H 1 7.4248 0.0200 . 1 . . . . . . . . 5885 1 227 . 1 1 23 23 ALA N N 15 118.9480 0.0500 . 1 . . . . . . . . 5885 1 228 . 1 1 23 23 ALA C C 13 178.767 0.0500 . 1 . . . . . . . . 5885 1 229 . 1 1 24 24 LEU CA C 13 55.1230 0.0500 . 1 . . . . . . . . 5885 1 230 . 1 1 24 24 LEU CB C 13 43.1290 0.0500 . 1 . . . . . . . . 5885 1 231 . 1 1 24 24 LEU CD1 C 13 25.1180 0.0500 . 1 . . . . . . . . 5885 1 232 . 1 1 24 24 LEU CD2 C 13 25.1180 0.0500 . 1 . . . . . . . . 5885 1 233 . 1 1 24 24 LEU HA H 1 4.3882 0.0200 . 1 . . . . . . . . 5885 1 234 . 1 1 24 24 LEU HB2 H 1 1.9599 0.0200 . 2 . . . . . . . . 5885 1 235 . 1 1 24 24 LEU HB3 H 1 1.6753 0.0200 . 2 . . . . . . . . 5885 1 236 . 1 1 24 24 LEU HD11 H 1 0.7049 0.0200 . 1 . . . . . . . . 5885 1 237 . 1 1 24 24 LEU HD12 H 1 0.7049 0.0200 . 1 . . . . . . . . 5885 1 238 . 1 1 24 24 LEU HD13 H 1 0.7049 0.0200 . 1 . . . . . . . . 5885 1 239 . 1 1 24 24 LEU HD21 H 1 0.7049 0.0200 . 1 . . . . . . . . 5885 1 240 . 1 1 24 24 LEU HD22 H 1 0.7049 0.0200 . 1 . . . . . . . . 5885 1 241 . 1 1 24 24 LEU HD23 H 1 0.7049 0.0200 . 1 . . . . . . . . 5885 1 242 . 1 1 24 24 LEU H H 1 7.6395 0.0200 . 1 . . . . . . . . 5885 1 243 . 1 1 24 24 LEU N N 15 118.2850 0.0500 . 1 . . . . . . . . 5885 1 244 . 1 1 24 24 LEU C C 13 177.773 0.0500 . 1 . . . . . . . . 5885 1 245 . 1 1 25 25 SER CA C 13 59.8540 0.0500 . 1 . . . . . . . . 5885 1 246 . 1 1 25 25 SER CB C 13 63.6520 0.0500 . 1 . . . . . . . . 5885 1 247 . 1 1 25 25 SER HA H 1 4.1768 0.0200 . 1 . . . . . . . . 5885 1 248 . 1 1 25 25 SER HB2 H 1 4.0720 0.0200 . 2 . . . . . . . . 5885 1 249 . 1 1 25 25 SER HB3 H 1 3.9468 0.0200 . 2 . . . . . . . . 5885 1 250 . 1 1 25 25 SER H H 1 8.2972 0.0200 . 1 . . . . . . . . 5885 1 251 . 1 1 25 25 SER N N 15 115.0410 0.0500 . 1 . . . . . . . . 5885 1 252 . 1 1 25 25 SER C C 13 174.736 0.0500 . 1 . . . . . . . . 5885 1 253 . 1 1 26 26 ALA CA C 13 52.7120 0.0500 . 1 . . . . . . . . 5885 1 254 . 1 1 26 26 ALA CB C 13 18.9350 0.0500 . 1 . . . . . . . . 5885 1 255 . 1 1 26 26 ALA HA H 1 4.3346 0.0200 . 1 . . . . . . . . 5885 1 256 . 1 1 26 26 ALA HB1 H 1 1.2787 0.0200 . 1 . . . . . . . . 5885 1 257 . 1 1 26 26 ALA HB2 H 1 1.2787 0.0200 . 1 . . . . . . . . 5885 1 258 . 1 1 26 26 ALA HB3 H 1 1.2787 0.0200 . 1 . . . . . . . . 5885 1 259 . 1 1 26 26 ALA H H 1 8.1777 0.0200 . 1 . . . . . . . . 5885 1 260 . 1 1 26 26 ALA N N 15 124.2870 0.0500 . 1 . . . . . . . . 5885 1 261 . 1 1 26 26 ALA C C 13 177.606 0.0500 . 1 . . . . . . . . 5885 1 262 . 1 1 27 27 GLU CA C 13 56.2620 0.0500 . 1 . . . . . . . . 5885 1 263 . 1 1 27 27 GLU CB C 13 30.9837 0.0500 . 1 . . . . . . . . 5885 1 264 . 1 1 27 27 GLU CG C 13 36.3150 0.0500 . 1 . . . . . . . . 5885 1 265 . 1 1 27 27 GLU HA H 1 4.3981 0.0200 . 1 . . . . . . . . 5885 1 266 . 1 1 27 27 GLU HB2 H 1 2.2717 0.0200 . 2 . . . . . . . . 5885 1 267 . 1 1 27 27 GLU HB3 H 1 2.1182 0.0200 . 2 . . . . . . . . 5885 1 268 . 1 1 27 27 GLU HG2 H 1 2.4200 0.0200 . 1 . . . . . . . . 5885 1 269 . 1 1 27 27 GLU HG3 H 1 2.4200 0.0200 . 1 . . . . . . . . 5885 1 270 . 1 1 27 27 GLU H H 1 8.0985 0.0200 . 1 . . . . . . . . 5885 1 271 . 1 1 27 27 GLU N N 15 117.3860 0.0500 . 1 . . . . . . . . 5885 1 272 . 1 1 27 27 GLU C C 13 176.273 0.0500 . 1 . . . . . . . . 5885 1 273 . 1 1 28 28 ASP CA C 13 54.4250 0.0500 . 1 . . . . . . . . 5885 1 274 . 1 1 28 28 ASP CB C 13 41.6663 0.0500 . 1 . . . . . . . . 5885 1 275 . 1 1 28 28 ASP HA H 1 4.6514 0.0200 . 1 . . . . . . . . 5885 1 276 . 1 1 28 28 ASP HB2 H 1 2.7354 0.0200 . 2 . . . . . . . . 5885 1 277 . 1 1 28 28 ASP HB3 H 1 2.6626 0.0200 . 2 . . . . . . . . 5885 1 278 . 1 1 28 28 ASP H H 1 8.2496 0.0200 . 1 . . . . . . . . 5885 1 279 . 1 1 28 28 ASP N N 15 120.6260 0.0500 . 1 . . . . . . . . 5885 1 280 . 1 1 28 28 ASP C C 13 176.252 0.0500 . 1 . . . . . . . . 5885 1 281 . 1 1 29 29 GLY CA C 13 45.7040 0.0500 . 1 . . . . . . . . 5885 1 282 . 1 1 29 29 GLY HA2 H 1 3.9690 0.0200 . 2 . . . . . . . . 5885 1 283 . 1 1 29 29 GLY HA3 H 1 3.8173 0.0200 . 2 . . . . . . . . 5885 1 284 . 1 1 29 29 GLY H H 1 8.4487 0.0200 . 1 . . . . . . . . 5885 1 285 . 1 1 29 29 GLY N N 15 126.7990 0.0500 . 1 . . . . . . . . 5885 1 286 . 1 1 29 29 GLY C C 13 174.668 0.0500 . 1 . . . . . . . . 5885 1 287 . 1 1 30 30 HIS CB C 13 27.7040 0.0500 . 1 . . . . . . . . 5885 1 288 . 1 1 30 30 HIS CD2 C 13 121.2130 0.0500 . 1 . . . . . . . . 5885 1 289 . 1 1 30 30 HIS CE1 C 13 137.3680 0.0500 . 1 . . . . . . . . 5885 1 290 . 1 1 30 30 HIS HA H 1 4.8102 0.0200 . 1 . . . . . . . . 5885 1 291 . 1 1 30 30 HIS C C 13 176.034 0.0500 . 1 . . . . . . . . 5885 1 292 . 1 1 31 31 ASP CA C 13 56.7130 0.0500 . 1 . . . . . . . . 5885 1 293 . 1 1 31 31 ASP CB C 13 40.6503 0.0500 . 1 . . . . . . . . 5885 1 294 . 1 1 31 31 ASP HA H 1 4.6851 0.0200 . 1 . . . . . . . . 5885 1 295 . 1 1 31 31 ASP HB2 H 1 2.8404 0.0200 . 2 . . . . . . . . 5885 1 296 . 1 1 31 31 ASP HB3 H 1 2.6955 0.0200 . 2 . . . . . . . . 5885 1 297 . 1 1 31 31 ASP H H 1 8.6760 0.0200 . 1 . . . . . . . . 5885 1 298 . 1 1 31 31 ASP N N 15 119.3820 0.0500 . 1 . . . . . . . . 5885 1 299 . 1 1 31 31 ASP C C 13 176.826 0.0500 . 1 . . . . . . . . 5885 1 300 . 1 1 32 32 ASP CA C 13 55.3090 0.0500 . 1 . . . . . . . . 5885 1 301 . 1 1 32 32 ASP CB C 13 39.8180 0.0500 . 1 . . . . . . . . 5885 1 302 . 1 1 32 32 ASP HA H 1 4.4827 0.0200 . 1 . . . . . . . . 5885 1 303 . 1 1 32 32 ASP HB2 H 1 2.7257 0.0200 . 1 . . . . . . . . 5885 1 304 . 1 1 32 32 ASP HB3 H 1 2.7257 0.0200 . 1 . . . . . . . . 5885 1 305 . 1 1 32 32 ASP H H 1 9.0625 0.0200 . 1 . . . . . . . . 5885 1 306 . 1 1 32 32 ASP N N 15 117.3050 0.0500 . 1 . . . . . . . . 5885 1 307 . 1 1 32 32 ASP C C 13 177.599 0.0500 . 1 . . . . . . . . 5885 1 308 . 1 1 33 33 VAL CA C 13 66.8750 0.0500 . 1 . . . . . . . . 5885 1 309 . 1 1 33 33 VAL CB C 13 31.6790 0.0500 . 1 . . . . . . . . 5885 1 310 . 1 1 33 33 VAL CG1 C 13 23.5900 0.0500 . 2 . . . . . . . . 5885 1 311 . 1 1 33 33 VAL CG2 C 13 19.7780 0.0500 . 2 . . . . . . . . 5885 1 312 . 1 1 33 33 VAL HA H 1 3.1622 0.0200 . 1 . . . . . . . . 5885 1 313 . 1 1 33 33 VAL HB H 1 1.7752 0.0200 . 1 . . . . . . . . 5885 1 314 . 1 1 33 33 VAL HG11 H 1 0.7668 0.0200 . 2 . . . . . . . . 5885 1 315 . 1 1 33 33 VAL HG12 H 1 0.7668 0.0200 . 2 . . . . . . . . 5885 1 316 . 1 1 33 33 VAL HG13 H 1 0.7668 0.0200 . 2 . . . . . . . . 5885 1 317 . 1 1 33 33 VAL HG21 H 1 -0.3185 0.0200 . 2 . . . . . . . . 5885 1 318 . 1 1 33 33 VAL HG22 H 1 -0.3185 0.0200 . 2 . . . . . . . . 5885 1 319 . 1 1 33 33 VAL HG23 H 1 -0.3185 0.0200 . 2 . . . . . . . . 5885 1 320 . 1 1 33 33 VAL H H 1 7.6198 0.0200 . 1 . . . . . . . . 5885 1 321 . 1 1 33 33 VAL N N 15 121.7450 0.0500 . 1 . . . . . . . . 5885 1 322 . 1 1 33 33 VAL C C 13 177.261 0.0500 . 1 . . . . . . . . 5885 1 323 . 1 1 34 34 GLY CA C 13 47.6110 0.0500 . 1 . . . . . . . . 5885 1 324 . 1 1 34 34 GLY HA2 H 1 4.2268 0.0200 . 2 . . . . . . . . 5885 1 325 . 1 1 34 34 GLY HA3 H 1 3.3859 0.0200 . 2 . . . . . . . . 5885 1 326 . 1 1 34 34 GLY H H 1 8.0203 0.0200 . 1 . . . . . . . . 5885 1 327 . 1 1 34 34 GLY N N 15 125.1090 0.0500 . 1 . . . . . . . . 5885 1 328 . 1 1 34 34 GLY C C 13 176.049 0.0500 . 1 . . . . . . . . 5885 1 329 . 1 1 35 35 GLN CB C 13 28.1780 0.0500 . 1 . . . . . . . . 5885 1 330 . 1 1 35 35 GLN HA H 1 4.1580 0.0200 . 1 . . . . . . . . 5885 1 331 . 1 1 35 35 GLN HB2 H 1 2.1646 0.0200 . 1 . . . . . . . . 5885 1 332 . 1 1 35 35 GLN HB3 H 1 2.1646 0.0200 . 1 . . . . . . . . 5885 1 333 . 1 1 35 35 GLN HE21 H 1 7.5690 0.0200 . 1 . . . . . . . . 5885 1 334 . 1 1 35 35 GLN HE22 H 1 6.8870 0.0200 . 1 . . . . . . . . 5885 1 335 . 1 1 35 35 GLN HG2 H 1 2.5280 0.0200 . 1 . . . . . . . . 5885 1 336 . 1 1 35 35 GLN HG3 H 1 2.5280 0.0200 . 1 . . . . . . . . 5885 1 337 . 1 1 35 35 GLN H H 1 7.7734 0.0200 . 1 . . . . . . . . 5885 1 338 . 1 1 35 35 GLN N N 15 119.4290 0.0500 . 1 . . . . . . . . 5885 1 339 . 1 1 35 35 GLN NE2 N 15 111.59 0.0500 . 1 . . . . . . . . 5885 1 340 . 1 1 35 35 GLN C C 13 179.146 0.0500 . 1 . . . . . . . . 5885 1 341 . 1 1 36 36 ARG CA C 13 58.9080 0.0500 . 1 . . . . . . . . 5885 1 342 . 1 1 36 36 ARG CB C 13 29.6740 0.0500 . 1 . . . . . . . . 5885 1 343 . 1 1 36 36 ARG CG C 13 27.2530 0.0500 . 1 . . . . . . . . 5885 1 344 . 1 1 36 36 ARG HA H 1 4.1485 0.0200 . 1 . . . . . . . . 5885 1 345 . 1 1 36 36 ARG HB2 H 1 1.8884 0.0200 . 1 . . . . . . . . 5885 1 346 . 1 1 36 36 ARG HB3 H 1 1.8884 0.0200 . 1 . . . . . . . . 5885 1 347 . 1 1 36 36 ARG HD2 H 1 3.3960 0.0200 . 1 . . . . . . . . 5885 1 348 . 1 1 36 36 ARG HD3 H 1 3.3960 0.0200 . 1 . . . . . . . . 5885 1 349 . 1 1 36 36 ARG HG2 H 1 1.6620 0.0200 . 1 . . . . . . . . 5885 1 350 . 1 1 36 36 ARG HG3 H 1 1.6620 0.0200 . 1 . . . . . . . . 5885 1 351 . 1 1 36 36 ARG H H 1 8.0416 0.0200 . 1 . . . . . . . . 5885 1 352 . 1 1 36 36 ARG N N 15 120.1120 0.0500 . 1 . . . . . . . . 5885 1 353 . 1 1 36 36 ARG C C 13 179.393 0.0500 . 1 . . . . . . . . 5885 1 354 . 1 1 37 37 LEU CA C 13 58.2480 0.0500 . 1 . . . . . . . . 5885 1 355 . 1 1 37 37 LEU CB C 13 42.8100 0.0500 . 1 . . . . . . . . 5885 1 356 . 1 1 37 37 LEU CD1 C 13 22.8650 0.0500 . 2 . . . . . . . . 5885 1 357 . 1 1 37 37 LEU CD2 C 13 25.3500 0.0500 . 2 . . . . . . . . 5885 1 358 . 1 1 37 37 LEU CG C 13 26.5890 0.0500 . 1 . . . . . . . . 5885 1 359 . 1 1 37 37 LEU HA H 1 3.9291 0.0200 . 1 . . . . . . . . 5885 1 360 . 1 1 37 37 LEU HB2 H 1 1.9574 0.0200 . 1 . . . . . . . . 5885 1 361 . 1 1 37 37 LEU HB3 H 1 1.2767 0.0200 . 1 . . . . . . . . 5885 1 362 . 1 1 37 37 LEU HD11 H 1 0.6041 0.0200 . 2 . . . . . . . . 5885 1 363 . 1 1 37 37 LEU HD12 H 1 0.6041 0.0200 . 2 . . . . . . . . 5885 1 364 . 1 1 37 37 LEU HD13 H 1 0.6041 0.0200 . 2 . . . . . . . . 5885 1 365 . 1 1 37 37 LEU HD21 H 1 0.5003 0.0200 . 2 . . . . . . . . 5885 1 366 . 1 1 37 37 LEU HD22 H 1 0.5003 0.0200 . 2 . . . . . . . . 5885 1 367 . 1 1 37 37 LEU HD23 H 1 0.5003 0.0200 . 2 . . . . . . . . 5885 1 368 . 1 1 37 37 LEU HG H 1 1.6356 0.0200 . 1 . . . . . . . . 5885 1 369 . 1 1 37 37 LEU H H 1 8.4268 0.0200 . 1 . . . . . . . . 5885 1 370 . 1 1 37 37 LEU N N 15 119.3430 0.0500 . 1 . . . . . . . . 5885 1 371 . 1 1 37 37 LEU C C 13 178.393 0.0500 . 1 . . . . . . . . 5885 1 372 . 1 1 38 38 GLU CA C 13 60.1810 0.0500 . 1 . . . . . . . . 5885 1 373 . 1 1 38 38 GLU CB C 13 29.4710 0.0500 . 1 . . . . . . . . 5885 1 374 . 1 1 38 38 GLU CG C 13 36.5642 0.0500 . 1 . . . . . . . . 5885 1 375 . 1 1 38 38 GLU HA H 1 3.9064 0.0200 . 1 . . . . . . . . 5885 1 376 . 1 1 38 38 GLU HB2 H 1 2.2355 0.0200 . 1 . . . . . . . . 5885 1 377 . 1 1 38 38 GLU HB3 H 1 2.2355 0.0200 . 1 . . . . . . . . 5885 1 378 . 1 1 38 38 GLU HG2 H 1 2.4170 0.0200 . 2 . . . . . . . . 5885 1 379 . 1 1 38 38 GLU HG3 H 1 2.2800 0.0200 . 2 . . . . . . . . 5885 1 380 . 1 1 38 38 GLU H H 1 8.3996 0.0200 . 1 . . . . . . . . 5885 1 381 . 1 1 38 38 GLU N N 15 118.3180 0.0500 . 1 . . . . . . . . 5885 1 382 . 1 1 38 38 GLU C C 13 179.029 0.0500 . 1 . . . . . . . . 5885 1 383 . 1 1 39 39 SER CA C 13 61.7730 0.0500 . 1 . . . . . . . . 5885 1 384 . 1 1 39 39 SER HA H 1 4.2251 0.0200 . 1 . . . . . . . . 5885 1 385 . 1 1 39 39 SER HB2 H 1 4.1010 0.0200 . 2 . . . . . . . . 5885 1 386 . 1 1 39 39 SER HB3 H 1 3.9190 0.0200 . 2 . . . . . . . . 5885 1 387 . 1 1 39 39 SER H H 1 8.1536 0.0200 . 1 . . . . . . . . 5885 1 388 . 1 1 39 39 SER N N 15 114.7500 0.0500 . 1 . . . . . . . . 5885 1 389 . 1 1 39 39 SER C C 13 177.213 0.0500 . 1 . . . . . . . . 5885 1 390 . 1 1 40 40 LEU CA C 13 58.1110 0.0500 . 1 . . . . . . . . 5885 1 391 . 1 1 40 40 LEU CB C 13 41.7285 0.0500 . 1 . . . . . . . . 5885 1 392 . 1 1 40 40 LEU CD1 C 13 23.8370 0.0500 . 1 . . . . . . . . 5885 1 393 . 1 1 40 40 LEU CD2 C 13 23.8370 0.0500 . 1 . . . . . . . . 5885 1 394 . 1 1 40 40 LEU HA H 1 4.1440 0.0200 . 1 . . . . . . . . 5885 1 395 . 1 1 40 40 LEU HB2 H 1 1.9764 0.0200 . 2 . . . . . . . . 5885 1 396 . 1 1 40 40 LEU HB3 H 1 1.4025 0.0200 . 2 . . . . . . . . 5885 1 397 . 1 1 40 40 LEU HD11 H 1 0.8540 0.0200 . 1 . . . . . . . . 5885 1 398 . 1 1 40 40 LEU HD12 H 1 0.8540 0.0200 . 1 . . . . . . . . 5885 1 399 . 1 1 40 40 LEU HD13 H 1 0.8540 0.0200 . 1 . . . . . . . . 5885 1 400 . 1 1 40 40 LEU HD21 H 1 0.8540 0.0200 . 1 . . . . . . . . 5885 1 401 . 1 1 40 40 LEU HD22 H 1 0.8540 0.0200 . 1 . . . . . . . . 5885 1 402 . 1 1 40 40 LEU HD23 H 1 0.8540 0.0200 . 1 . . . . . . . . 5885 1 403 . 1 1 40 40 LEU H H 1 8.2443 0.0200 . 1 . . . . . . . . 5885 1 404 . 1 1 40 40 LEU N N 15 122.1810 0.0500 . 1 . . . . . . . . 5885 1 405 . 1 1 40 40 LEU C C 13 179.117 0.0500 . 1 . . . . . . . . 5885 1 406 . 1 1 41 41 LEU CA C 13 57.8050 0.0500 . 1 . . . . . . . . 5885 1 407 . 1 1 41 41 LEU CB C 13 42.1812 0.0500 . 1 . . . . . . . . 5885 1 408 . 1 1 41 41 LEU CD1 C 13 26.1890 0.0500 . 1 . . . . . . . . 5885 1 409 . 1 1 41 41 LEU CD2 C 13 26.1890 0.0500 . 1 . . . . . . . . 5885 1 410 . 1 1 41 41 LEU HA H 1 4.1430 0.0200 . 1 . . . . . . . . 5885 1 411 . 1 1 41 41 LEU HB2 H 1 2.0806 0.0200 . 2 . . . . . . . . 5885 1 412 . 1 1 41 41 LEU HB3 H 1 1.4157 0.0200 . 2 . . . . . . . . 5885 1 413 . 1 1 41 41 LEU HD11 H 1 1.0979 0.0200 . 2 . . . . . . . . 5885 1 414 . 1 1 41 41 LEU HD12 H 1 1.0979 0.0200 . 2 . . . . . . . . 5885 1 415 . 1 1 41 41 LEU HD13 H 1 1.0979 0.0200 . 2 . . . . . . . . 5885 1 416 . 1 1 41 41 LEU HD21 H 1 0.9890 0.0200 . 2 . . . . . . . . 5885 1 417 . 1 1 41 41 LEU HD22 H 1 0.9890 0.0200 . 2 . . . . . . . . 5885 1 418 . 1 1 41 41 LEU HD23 H 1 0.9890 0.0200 . 2 . . . . . . . . 5885 1 419 . 1 1 41 41 LEU HG H 1 1.4200 0.0200 . 1 . . . . . . . . 5885 1 420 . 1 1 41 41 LEU H H 1 8.0853 0.0200 . 1 . . . . . . . . 5885 1 421 . 1 1 41 41 LEU N N 15 120.5240 0.0500 . 1 . . . . . . . . 5885 1 422 . 1 1 41 41 LEU C C 13 177.774 0.0500 . 1 . . . . . . . . 5885 1 423 . 1 1 42 42 ARG CB C 13 29.9380 0.0500 . 1 . . . . . . . . 5885 1 424 . 1 1 42 42 ARG HA H 1 4.1130 0.0200 . 1 . . . . . . . . 5885 1 425 . 1 1 42 42 ARG HB2 H 1 2.0280 0.0200 . 1 . . . . . . . . 5885 1 426 . 1 1 42 42 ARG HB3 H 1 2.0280 0.0200 . 1 . . . . . . . . 5885 1 427 . 1 1 42 42 ARG H H 1 8.4825 0.0200 . 1 . . . . . . . . 5885 1 428 . 1 1 42 42 ARG N N 15 118.6470 0.0500 . 1 . . . . . . . . 5885 1 429 . 1 1 42 42 ARG C C 13 180.036 0.0500 . 1 . . . . . . . . 5885 1 430 . 1 1 43 43 ARG CB C 13 29.8320 0.0500 . 1 . . . . . . . . 5885 1 431 . 1 1 43 43 ARG CD C 13 42.9780 0.0500 . 1 . . . . . . . . 5885 1 432 . 1 1 43 43 ARG CG C 13 27.4230 0.0500 . 1 . . . . . . . . 5885 1 433 . 1 1 43 43 ARG HA H 1 4.0905 0.0200 . 1 . . . . . . . . 5885 1 434 . 1 1 43 43 ARG HB2 H 1 2.0580 0.0200 . 1 . . . . . . . . 5885 1 435 . 1 1 43 43 ARG HB3 H 1 2.0580 0.0200 . 1 . . . . . . . . 5885 1 436 . 1 1 43 43 ARG HD2 H 1 3.2500 0.0200 . 1 . . . . . . . . 5885 1 437 . 1 1 43 43 ARG HD3 H 1 3.2500 0.0200 . 1 . . . . . . . . 5885 1 438 . 1 1 43 43 ARG HG2 H 1 1.8070 0.0200 . 1 . . . . . . . . 5885 1 439 . 1 1 43 43 ARG HG3 H 1 1.8070 0.0200 . 1 . . . . . . . . 5885 1 440 . 1 1 43 43 ARG H H 1 8.2327 0.0200 . 1 . . . . . . . . 5885 1 441 . 1 1 43 43 ARG N N 15 119.7270 0.0500 . 1 . . . . . . . . 5885 1 442 . 1 1 43 43 ARG C C 13 178.936 0.0500 . 1 . . . . . . . . 5885 1 443 . 1 1 44 44 TRP CA C 13 60.5090 0.0500 . 1 . . . . . . . . 5885 1 444 . 1 1 44 44 TRP CB C 13 29.3140 0.0500 . 1 . . . . . . . . 5885 1 445 . 1 1 44 44 TRP CD1 C 13 125.9390 0.0500 . 1 . . . . . . . . 5885 1 446 . 1 1 44 44 TRP CE3 C 13 120.7870 0.0500 . 1 . . . . . . . . 5885 1 447 . 1 1 44 44 TRP CH2 C 13 121.9880 0.0500 . 1 . . . . . . . . 5885 1 448 . 1 1 44 44 TRP CZ2 C 13 114.4640 0.0500 . 1 . . . . . . . . 5885 1 449 . 1 1 44 44 TRP CZ3 C 13 123.5680 0.0500 . 1 . . . . . . . . 5885 1 450 . 1 1 44 44 TRP HA H 1 4.3030 0.0200 . 1 . . . . . . . . 5885 1 451 . 1 1 44 44 TRP HB2 H 1 3.4085 0.0200 . 2 . . . . . . . . 5885 1 452 . 1 1 44 44 TRP HB3 H 1 3.3528 0.0200 . 2 . . . . . . . . 5885 1 453 . 1 1 44 44 TRP HD1 H 1 7.1172 0.0200 . 1 . . . . . . . . 5885 1 454 . 1 1 44 44 TRP HE1 H 1 10.4502 0.0200 . 1 . . . . . . . . 5885 1 455 . 1 1 44 44 TRP HE3 H 1 7.5482 0.0200 . 1 . . . . . . . . 5885 1 456 . 1 1 44 44 TRP HH2 H 1 7.2068 0.0200 . 1 . . . . . . . . 5885 1 457 . 1 1 44 44 TRP H H 1 8.5102 0.0200 . 1 . . . . . . . . 5885 1 458 . 1 1 44 44 TRP HZ2 H 1 7.6561 0.0200 . 1 . . . . . . . . 5885 1 459 . 1 1 44 44 TRP HZ3 H 1 6.9430 0.0200 . 1 . . . . . . . . 5885 1 460 . 1 1 44 44 TRP N N 15 121.7210 0.0500 . 1 . . . . . . . . 5885 1 461 . 1 1 44 44 TRP NE1 N 15 128.7590 0.0500 . 1 . . . . . . . . 5885 1 462 . 1 1 44 44 TRP C C 13 178.622 0.0500 . 1 . . . . . . . . 5885 1 463 . 1 1 45 45 ASN CA C 13 55.1830 0.0500 . 1 . . . . . . . . 5885 1 464 . 1 1 45 45 ASN CB C 13 37.9520 0.0500 . 1 . . . . . . . . 5885 1 465 . 1 1 45 45 ASN HA H 1 4.4645 0.0200 . 1 . . . . . . . . 5885 1 466 . 1 1 45 45 ASN HB2 H 1 2.9520 0.0200 . 2 . . . . . . . . 5885 1 467 . 1 1 45 45 ASN HB3 H 1 2.8791 0.0200 . 2 . . . . . . . . 5885 1 468 . 1 1 45 45 ASN HD21 H 1 7.5528 0.0200 . 1 . . . . . . . . 5885 1 469 . 1 1 45 45 ASN HD22 H 1 6.9572 0.0200 . 1 . . . . . . . . 5885 1 470 . 1 1 45 45 ASN H H 1 8.8323 0.0200 . 1 . . . . . . . . 5885 1 471 . 1 1 45 45 ASN N N 15 115.7430 0.0500 . 1 . . . . . . . . 5885 1 472 . 1 1 45 45 ASN ND2 N 15 109.83 0.0500 . 1 . . . . . . . . 5885 1 473 . 1 1 45 45 ASN C C 13 177.997 0.0500 . 1 . . . . . . . . 5885 1 474 . 1 1 46 46 SER CA C 13 60.0680 0.0500 . 1 . . . . . . . . 5885 1 475 . 1 1 46 46 SER CB C 13 63.3800 0.0500 . 1 . . . . . . . . 5885 1 476 . 1 1 46 46 SER HA H 1 4.4473 0.0200 . 1 . . . . . . . . 5885 1 477 . 1 1 46 46 SER HB2 H 1 4.0512 0.0200 . 1 . . . . . . . . 5885 1 478 . 1 1 46 46 SER HB3 H 1 4.0512 0.0200 . 1 . . . . . . . . 5885 1 479 . 1 1 46 46 SER H H 1 7.9915 0.0200 . 1 . . . . . . . . 5885 1 480 . 1 1 46 46 SER N N 15 115.1740 0.0500 . 1 . . . . . . . . 5885 1 481 . 1 1 46 46 SER C C 13 175.393 0.0500 . 1 . . . . . . . . 5885 1 482 . 1 1 47 47 ARG CA C 13 57.6020 0.0500 . 1 . . . . . . . . 5885 1 483 . 1 1 47 47 ARG CB C 13 29.8200 0.0500 . 1 . . . . . . . . 5885 1 484 . 1 1 47 47 ARG CG C 13 26.7430 0.0500 . 1 . . . . . . . . 5885 1 485 . 1 1 47 47 ARG HA H 1 4.1750 0.0200 . 1 . . . . . . . . 5885 1 486 . 1 1 47 47 ARG HB2 H 1 1.6993 0.0200 . 1 . . . . . . . . 5885 1 487 . 1 1 47 47 ARG HB3 H 1 1.6993 0.0200 . 1 . . . . . . . . 5885 1 488 . 1 1 47 47 ARG HD2 H 1 2.8260 0.0200 . 1 . . . . . . . . 5885 1 489 . 1 1 47 47 ARG HD3 H 1 2.8260 0.0200 . 1 . . . . . . . . 5885 1 490 . 1 1 47 47 ARG HG2 H 1 1.5240 0.0200 . 1 . . . . . . . . 5885 1 491 . 1 1 47 47 ARG HG3 H 1 1.5240 0.0200 . 1 . . . . . . . . 5885 1 492 . 1 1 47 47 ARG H H 1 7.4564 0.0200 . 1 . . . . . . . . 5885 1 493 . 1 1 47 47 ARG N N 15 120.4960 0.0500 . 1 . . . . . . . . 5885 1 494 . 1 1 47 47 ARG C C 13 176.788 0.0500 . 1 . . . . . . . . 5885 1 495 . 1 1 48 48 ARG CA C 13 55.7930 0.0500 . 1 . . . . . . . . 5885 1 496 . 1 1 48 48 ARG CB C 13 30.2520 0.0500 . 1 . . . . . . . . 5885 1 497 . 1 1 48 48 ARG CD C 13 42.8682 0.0500 . 1 . . . . . . . . 5885 1 498 . 1 1 48 48 ARG CG C 13 26.8870 0.0500 . 1 . . . . . . . . 5885 1 499 . 1 1 48 48 ARG HA H 1 4.2375 0.0200 . 1 . . . . . . . . 5885 1 500 . 1 1 48 48 ARG HB2 H 1 1.8630 0.0200 . 2 . . . . . . . . 5885 1 501 . 1 1 48 48 ARG HB3 H 1 1.6390 0.0200 . 2 . . . . . . . . 5885 1 502 . 1 1 48 48 ARG HD2 H 1 2.9653 0.0200 . 1 . . . . . . . . 5885 1 503 . 1 1 48 48 ARG HD3 H 1 2.9653 0.0200 . 1 . . . . . . . . 5885 1 504 . 1 1 48 48 ARG HG2 H 1 1.4138 0.0200 . 1 . . . . . . . . 5885 1 505 . 1 1 48 48 ARG HG3 H 1 1.4138 0.0200 . 1 . . . . . . . . 5885 1 506 . 1 1 48 48 ARG H H 1 7.7227 0.0200 . 1 . . . . . . . . 5885 1 507 . 1 1 48 48 ARG N N 15 118.2960 0.0500 . 1 . . . . . . . . 5885 1 508 . 1 1 48 48 ARG C C 13 176.253 0.0500 . 1 . . . . . . . . 5885 1 509 . 1 1 49 49 ALA CA C 13 52.7450 0.0500 . 1 . . . . . . . . 5885 1 510 . 1 1 49 49 ALA CB C 13 19.3530 0.0500 . 1 . . . . . . . . 5885 1 511 . 1 1 49 49 ALA HA H 1 4.2778 0.0200 . 1 . . . . . . . . 5885 1 512 . 1 1 49 49 ALA HB1 H 1 1.4073 0.0200 . 1 . . . . . . . . 5885 1 513 . 1 1 49 49 ALA HB2 H 1 1.4073 0.0200 . 1 . . . . . . . . 5885 1 514 . 1 1 49 49 ALA HB3 H 1 1.4073 0.0200 . 1 . . . . . . . . 5885 1 515 . 1 1 49 49 ALA H H 1 7.9710 0.0200 . 1 . . . . . . . . 5885 1 516 . 1 1 49 49 ALA N N 15 123.4170 0.0500 . 1 . . . . . . . . 5885 1 517 . 1 1 49 49 ALA C C 13 177.480 0.0500 . 1 . . . . . . . . 5885 1 518 . 1 1 50 50 ASP CA C 13 54.0530 0.0500 . 1 . . . . . . . . 5885 1 519 . 1 1 50 50 ASP CB C 13 41.2295 0.0500 . 1 . . . . . . . . 5885 1 520 . 1 1 50 50 ASP HA H 1 4.5867 0.0200 . 1 . . . . . . . . 5885 1 521 . 1 1 50 50 ASP HB2 H 1 2.6870 0.0200 . 2 . . . . . . . . 5885 1 522 . 1 1 50 50 ASP HB3 H 1 2.6450 0.0200 . 2 . . . . . . . . 5885 1 523 . 1 1 50 50 ASP H H 1 8.1534 0.0200 . 1 . . . . . . . . 5885 1 524 . 1 1 50 50 ASP N N 15 118.3680 0.0500 . 1 . . . . . . . . 5885 1 525 . 1 1 50 50 ASP C C 13 175.564 0.0500 . 1 . . . . . . . . 5885 1 526 . 1 1 51 51 ALA CA C 13 50.5500 0.0500 . 1 . . . . . . . . 5885 1 527 . 1 1 51 51 ALA CB C 13 18.3450 0.0500 . 1 . . . . . . . . 5885 1 528 . 1 1 51 51 ALA HA H 1 4.5937 0.0200 . 1 . . . . . . . . 5885 1 529 . 1 1 51 51 ALA HB1 H 1 1.3833 0.0200 . 1 . . . . . . . . 5885 1 530 . 1 1 51 51 ALA HB2 H 1 1.3833 0.0200 . 1 . . . . . . . . 5885 1 531 . 1 1 51 51 ALA HB3 H 1 1.3833 0.0200 . 1 . . . . . . . . 5885 1 532 . 1 1 51 51 ALA H H 1 7.9833 0.0200 . 1 . . . . . . . . 5885 1 533 . 1 1 51 51 ALA N N 15 124.5430 0.0500 . 1 . . . . . . . . 5885 1 534 . 1 1 52 52 PRO CA C 13 62.9890 0.0500 . 1 . . . . . . . . 5885 1 535 . 1 1 52 52 PRO HA H 1 4.4855 0.0200 . 1 . . . . . . . . 5885 1 536 . 1 1 52 52 PRO HB2 H 1 2.3370 0.0200 . 2 . . . . . . . . 5885 1 537 . 1 1 52 52 PRO HB3 H 1 1.9540 0.0200 . 2 . . . . . . . . 5885 1 538 . 1 1 52 52 PRO C C 13 177.065 0.0500 . 1 . . . . . . . . 5885 1 539 . 1 1 53 53 SER HA H 1 4.5660 0.0200 . 1 . . . . . . . . 5885 1 540 . 1 1 53 53 SER HB2 H 1 3.9340 0.0200 . 1 . . . . . . . . 5885 1 541 . 1 1 53 53 SER HB3 H 1 3.9340 0.0200 . 1 . . . . . . . . 5885 1 542 . 1 1 53 53 SER H H 1 8.5270 0.0200 . 1 . . . . . . . . 5885 1 543 . 1 1 53 53 SER N N 15 115.9300 0.0500 . 1 . . . . . . . . 5885 1 544 . 1 1 53 53 SER C C 13 174.982 0.0500 . 1 . . . . . . . . 5885 1 545 . 1 1 54 54 THR H H 1 8.2770 0.0200 . 1 . . . . . . . . 5885 1 546 . 1 1 54 54 THR N N 15 115.2270 0.0500 . 1 . . . . . . . . 5885 1 547 . 1 1 54 54 THR C C 13 173.871 0.0500 . 1 . . . . . . . . 5885 1 548 . 1 1 55 55 SER H H 1 8.0190 0.0200 . 1 . . . . . . . . 5885 1 549 . 1 1 55 55 SER N N 15 122.9270 0.0500 . 1 . . . . . . . . 5885 1 550 . 1 1 56 56 ALA CA C 13 51.7470 0.0500 . 1 . . . . . . . . 5885 1 551 . 1 1 56 56 ALA HA H 1 4.1170 0.0200 . 1 . . . . . . . . 5885 1 552 . 1 1 56 56 ALA HB1 H 1 1.5110 0.0200 . 1 . . . . . . . . 5885 1 553 . 1 1 56 56 ALA HB2 H 1 1.5110 0.0200 . 1 . . . . . . . . 5885 1 554 . 1 1 56 56 ALA HB3 H 1 1.5110 0.0200 . 1 . . . . . . . . 5885 1 555 . 1 1 57 57 ILE H H 1 8.0470 0.0200 . 1 . . . . . . . . 5885 1 556 . 1 1 57 57 ILE N N 15 123.9800 0.0500 . 1 . . . . . . . . 5885 1 557 . 1 1 59 59 GLU CA C 13 56.8580 0.0500 . 1 . . . . . . . . 5885 1 558 . 1 1 59 59 GLU HA H 1 4.3580 0.0200 . 1 . . . . . . . . 5885 1 559 . 1 1 59 59 GLU HB2 H 1 2.1180 0.0200 . 2 . . . . . . . . 5885 1 560 . 1 1 59 59 GLU C C 13 175.919 0.0500 . 1 . . . . . . . . 5885 1 561 . 1 1 60 60 ASP CA C 13 53.7270 0.0500 . 1 . . . . . . . . 5885 1 562 . 1 1 60 60 ASP CB C 13 41.0760 0.0500 . 1 . . . . . . . . 5885 1 563 . 1 1 60 60 ASP HA H 1 4.5960 0.0200 . 1 . . . . . . . . 5885 1 564 . 1 1 60 60 ASP HB2 H 1 2.6980 0.0200 . 2 . . . . . . . . 5885 1 565 . 1 1 60 60 ASP HB3 H 1 2.5850 0.0200 . 2 . . . . . . . . 5885 1 566 . 1 1 60 60 ASP H H 1 8.4115 0.0200 . 1 . . . . . . . . 5885 1 567 . 1 1 60 60 ASP N N 15 120.7490 0.0500 . 1 . . . . . . . . 5885 1 568 . 1 1 60 60 ASP C C 13 175.850 0.0500 . 1 . . . . . . . . 5885 1 569 . 1 1 61 61 ALA CA C 13 52.6780 0.0500 . 1 . . . . . . . . 5885 1 570 . 1 1 61 61 ALA CB C 13 19.2030 0.0500 . 1 . . . . . . . . 5885 1 571 . 1 1 61 61 ALA HA H 1 4.3360 0.0200 . 1 . . . . . . . . 5885 1 572 . 1 1 61 61 ALA HB1 H 1 1.3784 0.0200 . 1 . . . . . . . . 5885 1 573 . 1 1 61 61 ALA HB2 H 1 1.3784 0.0200 . 1 . . . . . . . . 5885 1 574 . 1 1 61 61 ALA HB3 H 1 1.3784 0.0200 . 1 . . . . . . . . 5885 1 575 . 1 1 61 61 ALA H H 1 8.2780 0.0200 . 1 . . . . . . . . 5885 1 576 . 1 1 61 61 ALA N N 15 124.6790 0.0500 . 1 . . . . . . . . 5885 1 577 . 1 1 61 61 ALA C C 13 178.053 0.0500 . 1 . . . . . . . . 5885 1 578 . 1 1 62 62 SER CA C 13 58.4660 0.0500 . 1 . . . . . . . . 5885 1 579 . 1 1 62 62 SER CB C 13 63.9720 0.0500 . 1 . . . . . . . . 5885 1 580 . 1 1 62 62 SER HA H 1 4.3888 0.0200 . 1 . . . . . . . . 5885 1 581 . 1 1 62 62 SER HB2 H 1 4.0870 0.0200 . 2 . . . . . . . . 5885 1 582 . 1 1 62 62 SER HB3 H 1 3.9317 0.0200 . 2 . . . . . . . . 5885 1 583 . 1 1 62 62 SER H H 1 8.4597 0.0200 . 1 . . . . . . . . 5885 1 584 . 1 1 62 62 SER N N 15 116.0910 0.0500 . 1 . . . . . . . . 5885 1 585 . 1 1 62 62 SER C C 13 175.380 0.0500 . 1 . . . . . . . . 5885 1 586 . 1 1 63 63 ASP CA C 13 56.6540 0.0500 . 1 . . . . . . . . 5885 1 587 . 1 1 63 63 ASP CB C 13 39.6860 0.0500 . 1 . . . . . . . . 5885 1 588 . 1 1 63 63 ASP HA H 1 4.0461 0.0200 . 1 . . . . . . . . 5885 1 589 . 1 1 63 63 ASP HB2 H 1 2.4453 0.0200 . 2 . . . . . . . . 5885 1 590 . 1 1 63 63 ASP HB3 H 1 2.2455 0.0200 . 2 . . . . . . . . 5885 1 591 . 1 1 63 63 ASP H H 1 8.5392 0.0200 . 1 . . . . . . . . 5885 1 592 . 1 1 63 63 ASP N N 15 122.7430 0.0500 . 1 . . . . . . . . 5885 1 593 . 1 1 63 63 ASP C C 13 176.199 0.0500 . 1 . . . . . . . . 5885 1 594 . 1 1 64 64 ASP CA C 13 57.5130 0.0500 . 1 . . . . . . . . 5885 1 595 . 1 1 64 64 ASP CB C 13 40.3157 0.0500 . 1 . . . . . . . . 5885 1 596 . 1 1 64 64 ASP HA H 1 4.3513 0.0200 . 1 . . . . . . . . 5885 1 597 . 1 1 64 64 ASP HB2 H 1 2.6680 0.0200 . 2 . . . . . . . . 5885 1 598 . 1 1 64 64 ASP HB3 H 1 2.5973 0.0200 . 2 . . . . . . . . 5885 1 599 . 1 1 64 64 ASP H H 1 8.0280 0.0200 . 1 . . . . . . . . 5885 1 600 . 1 1 64 64 ASP N N 15 116.8230 0.0500 . 1 . . . . . . . . 5885 1 601 . 1 1 64 64 ASP C C 13 179.052 0.0500 . 1 . . . . . . . . 5885 1 602 . 1 1 65 65 GLU CA C 13 59.1120 0.0500 . 1 . . . . . . . . 5885 1 603 . 1 1 65 65 GLU CB C 13 29.5665 0.0500 . 1 . . . . . . . . 5885 1 604 . 1 1 65 65 GLU CG C 13 36.6105 0.0500 . 1 . . . . . . . . 5885 1 605 . 1 1 65 65 GLU HA H 1 4.0222 0.0200 . 1 . . . . . . . . 5885 1 606 . 1 1 65 65 GLU HB2 H 1 2.0930 0.0200 . 2 . . . . . . . . 5885 1 607 . 1 1 65 65 GLU HB3 H 1 2.0165 0.0200 . 2 . . . . . . . . 5885 1 608 . 1 1 65 65 GLU HG2 H 1 2.3080 0.0200 . 2 . . . . . . . . 5885 1 609 . 1 1 65 65 GLU HG3 H 1 2.2200 0.0200 . 2 . . . . . . . . 5885 1 610 . 1 1 65 65 GLU H H 1 7.8689 0.0200 . 1 . . . . . . . . 5885 1 611 . 1 1 65 65 GLU N N 15 119.9410 0.0500 . 1 . . . . . . . . 5885 1 612 . 1 1 65 65 GLU C C 13 178.519 0.0500 . 1 . . . . . . . . 5885 1 613 . 1 1 66 66 LEU CA C 13 58.0920 0.0500 . 1 . . . . . . . . 5885 1 614 . 1 1 66 66 LEU CB C 13 41.7180 0.0500 . 1 . . . . . . . . 5885 1 615 . 1 1 66 66 LEU HA H 1 4.0843 0.0200 . 1 . . . . . . . . 5885 1 616 . 1 1 66 66 LEU HB2 H 1 1.5210 0.0200 . 1 . . . . . . . . 5885 1 617 . 1 1 66 66 LEU HB3 H 1 1.5210 0.0200 . 1 . . . . . . . . 5885 1 618 . 1 1 66 66 LEU HG H 1 1.5400 0.0200 . 1 . . . . . . . . 5885 1 619 . 1 1 66 66 LEU H H 1 7.7568 0.0200 . 1 . . . . . . . . 5885 1 620 . 1 1 66 66 LEU N N 15 122.2300 0.0500 . 1 . . . . . . . . 5885 1 621 . 1 1 66 66 LEU C C 13 178.453 0.0500 . 1 . . . . . . . . 5885 1 622 . 1 1 67 67 PHE CA C 13 58.8260 0.0500 . 1 . . . . . . . . 5885 1 623 . 1 1 67 67 PHE CB C 13 36.9650 0.0500 . 1 . . . . . . . . 5885 1 624 . 1 1 67 67 PHE CD1 C 13 130.7586 0.0500 . 1 . . . . . . . . 5885 1 625 . 1 1 67 67 PHE CD2 C 13 130.7586 0.0500 . 1 . . . . . . . . 5885 1 626 . 1 1 67 67 PHE CE1 C 13 130.1870 0.0500 . 1 . . . . . . . . 5885 1 627 . 1 1 67 67 PHE CE2 C 13 130.1870 0.0500 . 1 . . . . . . . . 5885 1 628 . 1 1 67 67 PHE CZ C 13 128.0680 0.0500 . 1 . . . . . . . . 5885 1 629 . 1 1 67 67 PHE HA H 1 4.1112 0.0200 . 1 . . . . . . . . 5885 1 630 . 1 1 67 67 PHE HB2 H 1 3.1709 0.0200 . 2 . . . . . . . . 5885 1 631 . 1 1 67 67 PHE HB3 H 1 2.9777 0.0200 . 2 . . . . . . . . 5885 1 632 . 1 1 67 67 PHE HD1 H 1 6.6752 0.0200 . 1 . . . . . . . . 5885 1 633 . 1 1 67 67 PHE HD2 H 1 6.6752 0.0200 . 1 . . . . . . . . 5885 1 634 . 1 1 67 67 PHE HE1 H 1 7.0507 0.0200 . 1 . . . . . . . . 5885 1 635 . 1 1 67 67 PHE HE2 H 1 7.0507 0.0200 . 1 . . . . . . . . 5885 1 636 . 1 1 67 67 PHE H H 1 8.4550 0.0200 . 1 . . . . . . . . 5885 1 637 . 1 1 67 67 PHE HZ H 1 6.9597 0.0200 . 1 . . . . . . . . 5885 1 638 . 1 1 67 67 PHE N N 15 116.5550 0.0500 . 1 . . . . . . . . 5885 1 639 . 1 1 67 67 PHE C C 13 177.788 0.0500 . 1 . . . . . . . . 5885 1 640 . 1 1 68 68 SER CA C 13 61.7690 0.0500 . 1 . . . . . . . . 5885 1 641 . 1 1 68 68 SER CB C 13 62.7580 0.0500 . 1 . . . . . . . . 5885 1 642 . 1 1 68 68 SER HA H 1 4.3372 0.0200 . 1 . . . . . . . . 5885 1 643 . 1 1 68 68 SER HB2 H 1 3.9998 0.0200 . 1 . . . . . . . . 5885 1 644 . 1 1 68 68 SER HB3 H 1 3.9998 0.0200 . 1 . . . . . . . . 5885 1 645 . 1 1 68 68 SER H H 1 8.0576 0.0200 . 1 . . . . . . . . 5885 1 646 . 1 1 68 68 SER N N 15 132.0640 0.0500 . 1 . . . . . . . . 5885 1 647 . 1 1 68 68 SER C C 13 177.344 0.0500 . 1 . . . . . . . . 5885 1 648 . 1 1 69 69 MET CA C 13 59.0080 0.0500 . 1 . . . . . . . . 5885 1 649 . 1 1 69 69 MET CB C 13 31.7080 0.0500 . 1 . . . . . . . . 5885 1 650 . 1 1 69 69 MET CG C 13 31.6780 0.0500 . 1 . . . . . . . . 5885 1 651 . 1 1 69 69 MET HA H 1 4.1346 0.0200 . 1 . . . . . . . . 5885 1 652 . 1 1 69 69 MET HB2 H 1 2.2694 0.0200 . 1 . . . . . . . . 5885 1 653 . 1 1 69 69 MET HB3 H 1 2.2694 0.0200 . 1 . . . . . . . . 5885 1 654 . 1 1 69 69 MET HG2 H 1 2.7392 0.0200 . 2 . . . . . . . . 5885 1 655 . 1 1 69 69 MET HG3 H 1 2.5146 0.0200 . 2 . . . . . . . . 5885 1 656 . 1 1 69 69 MET H H 1 7.9260 0.0200 . 1 . . . . . . . . 5885 1 657 . 1 1 69 69 MET N N 15 121.5990 0.0500 . 1 . . . . . . . . 5885 1 658 . 1 1 69 69 MET C C 13 179.380 0.0500 . 1 . . . . . . . . 5885 1 659 . 1 1 70 70 LEU CA C 13 57.6310 0.0500 . 1 . . . . . . . . 5885 1 660 . 1 1 70 70 LEU CB C 13 40.5830 0.0500 . 1 . . . . . . . . 5885 1 661 . 1 1 70 70 LEU CD1 C 13 26.7470 0.0500 . 2 . . . . . . . . 5885 1 662 . 1 1 70 70 LEU CD2 C 13 21.7200 0.0500 . 2 . . . . . . . . 5885 1 663 . 1 1 70 70 LEU HA H 1 3.7548 0.0200 . 1 . . . . . . . . 5885 1 664 . 1 1 70 70 LEU HB2 H 1 2.0210 0.0200 . 2 . . . . . . . . 5885 1 665 . 1 1 70 70 LEU HB3 H 1 1.3628 0.0200 . 2 . . . . . . . . 5885 1 666 . 1 1 70 70 LEU HD11 H 1 0.9524 0.0200 . 2 . . . . . . . . 5885 1 667 . 1 1 70 70 LEU HD12 H 1 0.9524 0.0200 . 2 . . . . . . . . 5885 1 668 . 1 1 70 70 LEU HD13 H 1 0.9524 0.0200 . 2 . . . . . . . . 5885 1 669 . 1 1 70 70 LEU HD21 H 1 0.8188 0.0200 . 2 . . . . . . . . 5885 1 670 . 1 1 70 70 LEU HD22 H 1 0.8188 0.0200 . 2 . . . . . . . . 5885 1 671 . 1 1 70 70 LEU HD23 H 1 0.8188 0.0200 . 2 . . . . . . . . 5885 1 672 . 1 1 70 70 LEU HG H 1 1.9600 0.0200 . 1 . . . . . . . . 5885 1 673 . 1 1 70 70 LEU H H 1 8.3178 0.0200 . 1 . . . . . . . . 5885 1 674 . 1 1 70 70 LEU N N 15 121.8090 0.0500 . 1 . . . . . . . . 5885 1 675 . 1 1 70 70 LEU C C 13 178.045 0.0500 . 1 . . . . . . . . 5885 1 676 . 1 1 71 71 ASP CA C 13 57.6180 0.0500 . 1 . . . . . . . . 5885 1 677 . 1 1 71 71 ASP CB C 13 40.1067 0.0500 . 1 . . . . . . . . 5885 1 678 . 1 1 71 71 ASP HA H 1 4.4852 0.0200 . 1 . . . . . . . . 5885 1 679 . 1 1 71 71 ASP HB2 H 1 2.9450 0.0200 . 2 . . . . . . . . 5885 1 680 . 1 1 71 71 ASP HB3 H 1 2.6608 0.0200 . 2 . . . . . . . . 5885 1 681 . 1 1 71 71 ASP H H 1 8.9831 0.0200 . 1 . . . . . . . . 5885 1 682 . 1 1 71 71 ASP N N 15 120.3160 0.0500 . 1 . . . . . . . . 5885 1 683 . 1 1 71 71 ASP C C 13 179.685 0.0500 . 1 . . . . . . . . 5885 1 684 . 1 1 72 72 GLN CA C 13 58.2660 0.0500 . 1 . . . . . . . . 5885 1 685 . 1 1 72 72 GLN CB C 13 28.9110 0.0500 . 1 . . . . . . . . 5885 1 686 . 1 1 72 72 GLN CG C 13 34.0100 0.0500 . 1 . . . . . . . . 5885 1 687 . 1 1 72 72 GLN HA H 1 4.0676 0.0200 . 1 . . . . . . . . 5885 1 688 . 1 1 72 72 GLN HB2 H 1 2.1875 0.0200 . 2 . . . . . . . . 5885 1 689 . 1 1 72 72 GLN HB3 H 1 2.0145 0.0200 . 2 . . . . . . . . 5885 1 690 . 1 1 72 72 GLN HE21 H 1 7.4340 0.0200 . 2 . . . . . . . . 5885 1 691 . 1 1 72 72 GLN HE22 H 1 6.8500 0.0200 . 2 . . . . . . . . 5885 1 692 . 1 1 72 72 GLN HG2 H 1 2.5550 0.0200 . 2 . . . . . . . . 5885 1 693 . 1 1 72 72 GLN HG3 H 1 2.4160 0.0200 . 2 . . . . . . . . 5885 1 694 . 1 1 72 72 GLN H H 1 7.6168 0.0200 . 1 . . . . . . . . 5885 1 695 . 1 1 72 72 GLN N N 15 117.1250 0.0500 . 1 . . . . . . . . 5885 1 696 . 1 1 72 72 GLN NE2 N 15 111.83 0.0500 . 1 . . . . . . . . 5885 1 697 . 1 1 72 72 GLN C C 13 178.127 0.0500 . 1 . . . . . . . . 5885 1 698 . 1 1 73 73 ARG CA C 13 58.0950 0.0500 . 1 . . . . . . . . 5885 1 699 . 1 1 73 73 ARG CB C 13 30.4390 0.0500 . 1 . . . . . . . . 5885 1 700 . 1 1 73 73 ARG CG C 13 27.4820 0.0500 . 1 . . . . . . . . 5885 1 701 . 1 1 73 73 ARG HA H 1 4.0762 0.0200 . 1 . . . . . . . . 5885 1 702 . 1 1 73 73 ARG HB2 H 1 1.6281 0.0200 . 2 . . . . . . . . 5885 1 703 . 1 1 73 73 ARG HB3 H 1 1.4748 0.0200 . 2 . . . . . . . . 5885 1 704 . 1 1 73 73 ARG HG2 H 1 1.8090 0.0200 . 1 . . . . . . . . 5885 1 705 . 1 1 73 73 ARG HG3 H 1 1.8090 0.0200 . 1 . . . . . . . . 5885 1 706 . 1 1 73 73 ARG H H 1 7.7760 0.0200 . 1 . . . . . . . . 5885 1 707 . 1 1 73 73 ARG N N 15 119.2960 0.0500 . 1 . . . . . . . . 5885 1 708 . 1 1 73 73 ARG C C 13 178.187 0.0500 . 1 . . . . . . . . 5885 1 709 . 1 1 74 74 PHE CA C 13 55.6060 0.0500 . 1 . . . . . . . . 5885 1 710 . 1 1 74 74 PHE CB C 13 38.8270 0.0500 . 1 . . . . . . . . 5885 1 711 . 1 1 74 74 PHE CD1 C 13 131.0050 0.0500 . 1 . . . . . . . . 5885 1 712 . 1 1 74 74 PHE CD2 C 13 131.0050 0.0500 . 1 . . . . . . . . 5885 1 713 . 1 1 74 74 PHE CE1 C 13 129.0820 0.0500 . 1 . . . . . . . . 5885 1 714 . 1 1 74 74 PHE CE2 C 13 129.0820 0.0500 . 1 . . . . . . . . 5885 1 715 . 1 1 74 74 PHE CZ C 13 130.6045 0.0500 . 1 . . . . . . . . 5885 1 716 . 1 1 74 74 PHE HA H 1 5.0077 0.0200 . 1 . . . . . . . . 5885 1 717 . 1 1 74 74 PHE HB2 H 1 3.4556 0.0200 . 2 . . . . . . . . 5885 1 718 . 1 1 74 74 PHE HB3 H 1 3.1222 0.0200 . 2 . . . . . . . . 5885 1 719 . 1 1 74 74 PHE HD1 H 1 7.1489 0.0200 . 1 . . . . . . . . 5885 1 720 . 1 1 74 74 PHE HD2 H 1 7.1489 0.0200 . 1 . . . . . . . . 5885 1 721 . 1 1 74 74 PHE HE1 H 1 7.3494 0.0200 . 1 . . . . . . . . 5885 1 722 . 1 1 74 74 PHE HE2 H 1 7.3494 0.0200 . 1 . . . . . . . . 5885 1 723 . 1 1 74 74 PHE H H 1 8.3558 0.0200 . 1 . . . . . . . . 5885 1 724 . 1 1 74 74 PHE HZ H 1 7.1900 0.0200 . 1 . . . . . . . . 5885 1 725 . 1 1 74 74 PHE N N 15 115.7460 0.0500 . 1 . . . . . . . . 5885 1 726 . 1 1 74 74 PHE C C 13 177.153 0.0500 . 1 . . . . . . . . 5885 1 727 . 1 1 75 75 GLY CA C 13 45.8370 0.0500 . 1 . . . . . . . . 5885 1 728 . 1 1 75 75 GLY HA2 H 1 4.2540 0.0200 . 2 . . . . . . . . 5885 1 729 . 1 1 75 75 GLY HA3 H 1 4.0355 0.0200 . 2 . . . . . . . . 5885 1 730 . 1 1 75 75 GLY H H 1 7.9742 0.0200 . 1 . . . . . . . . 5885 1 731 . 1 1 75 75 GLY N N 15 127.3020 0.0500 . 1 . . . . . . . . 5885 1 732 . 1 1 75 75 GLY C C 13 174.750 0.0500 . 1 . . . . . . . . 5885 1 733 . 1 1 76 76 GLY CA C 13 45.4800 0.0500 . 1 . . . . . . . . 5885 1 734 . 1 1 76 76 GLY HA2 H 1 4.1290 0.0200 . 2 . . . . . . . . 5885 1 735 . 1 1 76 76 GLY HA3 H 1 3.9750 0.0200 . 2 . . . . . . . . 5885 1 736 . 1 1 76 76 GLY H H 1 8.4573 0.0200 . 1 . . . . . . . . 5885 1 737 . 1 1 76 76 GLY N N 15 127.6520 0.0500 . 1 . . . . . . . . 5885 1 738 . 1 1 76 76 GLY C C 13 174.633 0.0500 . 1 . . . . . . . . 5885 1 739 . 1 1 77 77 GLY CA C 13 45.3120 0.0500 . 1 . . . . . . . . 5885 1 740 . 1 1 77 77 GLY HA2 H 1 4.0045 0.0200 . 1 . . . . . . . . 5885 1 741 . 1 1 77 77 GLY HA3 H 1 4.0045 0.0200 . 1 . . . . . . . . 5885 1 742 . 1 1 77 77 GLY H H 1 8.4150 0.0200 . 1 . . . . . . . . 5885 1 743 . 1 1 77 77 GLY N N 15 127.7410 0.0500 . 1 . . . . . . . . 5885 1 744 . 1 1 77 77 GLY C C 13 174.525 0.0500 . 1 . . . . . . . . 5885 1 745 . 1 1 78 78 GLU CA C 13 57.0640 0.0500 . 1 . . . . . . . . 5885 1 746 . 1 1 78 78 GLU CB C 13 30.0270 0.0500 . 1 . . . . . . . . 5885 1 747 . 1 1 78 78 GLU CG C 13 36.2830 0.0500 . 1 . . . . . . . . 5885 1 748 . 1 1 78 78 GLU HA H 1 4.2436 0.0200 . 1 . . . . . . . . 5885 1 749 . 1 1 78 78 GLU HB2 H 1 2.0590 0.0200 . 2 . . . . . . . . 5885 1 750 . 1 1 78 78 GLU HB3 H 1 1.9387 0.0200 . 2 . . . . . . . . 5885 1 751 . 1 1 78 78 GLU HG2 H 1 2.2413 0.0200 . 1 . . . . . . . . 5885 1 752 . 1 1 78 78 GLU HG3 H 1 2.2413 0.0200 . 1 . . . . . . . . 5885 1 753 . 1 1 78 78 GLU H H 1 8.5040 0.0200 . 1 . . . . . . . . 5885 1 754 . 1 1 78 78 GLU N N 15 120.3590 0.0500 . 1 . . . . . . . . 5885 1 755 . 1 1 78 78 GLU C C 13 176.451 0.0500 . 1 . . . . . . . . 5885 1 756 . 1 1 79 79 ASP CA C 13 54.7260 0.0500 . 1 . . . . . . . . 5885 1 757 . 1 1 79 79 ASP CB C 13 40.6800 0.0500 . 1 . . . . . . . . 5885 1 758 . 1 1 79 79 ASP HA H 1 4.5162 0.0200 . 1 . . . . . . . . 5885 1 759 . 1 1 79 79 ASP HB2 H 1 2.7017 0.0200 . 2 . . . . . . . . 5885 1 760 . 1 1 79 79 ASP HB3 H 1 2.5940 0.0200 . 2 . . . . . . . . 5885 1 761 . 1 1 79 79 ASP H H 1 8.5087 0.0200 . 1 . . . . . . . . 5885 1 762 . 1 1 79 79 ASP N N 15 120.0110 0.0500 . 1 . . . . . . . . 5885 1 763 . 1 1 79 79 ASP C C 13 176.446 0.0500 . 1 . . . . . . . . 5885 1 764 . 1 1 80 80 LEU CA C 13 55.5920 0.0500 . 1 . . . . . . . . 5885 1 765 . 1 1 80 80 LEU CB C 13 41.8540 0.0500 . 1 . . . . . . . . 5885 1 766 . 1 1 80 80 LEU HA H 1 4.2365 0.0200 . 1 . . . . . . . . 5885 1 767 . 1 1 80 80 LEU HB2 H 1 1.5530 0.0200 . 2 . . . . . . . . 5885 1 768 . 1 1 80 80 LEU HB3 H 1 1.5250 0.0200 . 2 . . . . . . . . 5885 1 769 . 1 1 80 80 LEU HG H 1 1.5620 0.0200 . 1 . . . . . . . . 5885 1 770 . 1 1 80 80 LEU H H 1 8.0598 0.0200 . 1 . . . . . . . . 5885 1 771 . 1 1 80 80 LEU N N 15 121.4200 0.0500 . 1 . . . . . . . . 5885 1 772 . 1 1 80 80 LEU C C 13 177.403 0.0500 . 1 . . . . . . . . 5885 1 773 . 1 1 81 81 LEU CA C 13 55.6700 0.0500 . 1 . . . . . . . . 5885 1 774 . 1 1 81 81 LEU CB C 13 41.9260 0.0500 . 1 . . . . . . . . 5885 1 775 . 1 1 81 81 LEU HA H 1 4.2574 0.0200 . 1 . . . . . . . . 5885 1 776 . 1 1 81 81 LEU HB2 H 1 1.6756 0.0200 . 2 . . . . . . . . 5885 1 777 . 1 1 81 81 LEU HB3 H 1 1.5887 0.0200 . 2 . . . . . . . . 5885 1 778 . 1 1 81 81 LEU H H 1 8.0625 0.0200 . 1 . . . . . . . . 5885 1 779 . 1 1 81 81 LEU N N 15 120.6070 0.0500 . 1 . . . . . . . . 5885 1 780 . 1 1 82 82 MET HA H 1 4.4860 0.0200 . 1 . . . . . . . . 5885 1 781 . 1 1 82 82 MET HB2 H 1 2.1110 0.0200 . 2 . . . . . . . . 5885 1 782 . 1 1 82 82 MET HB3 H 1 2.0270 0.0200 . 2 . . . . . . . . 5885 1 783 . 1 1 82 82 MET C C 13 176.221 0.0500 . 1 . . . . . . . . 5885 1 784 . 1 1 83 83 SER CA C 13 58.5930 0.0500 . 1 . . . . . . . . 5885 1 785 . 1 1 83 83 SER HA H 1 4.4163 0.0200 . 1 . . . . . . . . 5885 1 786 . 1 1 83 83 SER HB2 H 1 3.9200 0.0200 . 1 . . . . . . . . 5885 1 787 . 1 1 83 83 SER HB3 H 1 3.9200 0.0200 . 1 . . . . . . . . 5885 1 788 . 1 1 83 83 SER H H 1 8.2310 0.0200 . 1 . . . . . . . . 5885 1 789 . 1 1 83 83 SER N N 15 115.6370 0.0500 . 1 . . . . . . . . 5885 1 790 . 1 1 83 83 SER C C 13 175.040 0.0500 . 1 . . . . . . . . 5885 1 791 . 1 1 84 84 GLY CA C 13 45.3120 0.0500 . 1 . . . . . . . . 5885 1 792 . 1 1 84 84 GLY HA2 H 1 3.9900 0.0200 . 1 . . . . . . . . 5885 1 793 . 1 1 84 84 GLY HA3 H 1 3.9900 0.0200 . 1 . . . . . . . . 5885 1 794 . 1 1 84 84 GLY H H 1 8.4360 0.0200 . 1 . . . . . . . . 5885 1 795 . 1 1 84 84 GLY N N 15 110.24 0.0500 . 1 . . . . . . . . 5885 1 796 . 1 1 84 84 GLY C C 13 173.946 0.0500 . 1 . . . . . . . . 5885 1 797 . 1 1 85 85 ASP CB C 13 41.2170 0.0500 . 1 . . . . . . . . 5885 1 798 . 1 1 85 85 ASP HA H 1 4.6620 0.0200 . 1 . . . . . . . . 5885 1 799 . 1 1 85 85 ASP HB2 H 1 2.6920 0.0200 . 1 . . . . . . . . 5885 1 800 . 1 1 85 85 ASP HB3 H 1 2.6920 0.0200 . 1 . . . . . . . . 5885 1 801 . 1 1 85 85 ASP H H 1 8.2120 0.0200 . 1 . . . . . . . . 5885 1 802 . 1 1 85 85 ASP N N 15 119.8310 0.0500 . 1 . . . . . . . . 5885 1 803 . 1 1 85 85 ASP C C 13 176.308 0.0500 . 1 . . . . . . . . 5885 1 804 . 1 1 86 86 ASN CA C 13 54.2820 0.0500 . 1 . . . . . . . . 5885 1 805 . 1 1 86 86 ASN CB C 13 38.8020 0.0500 . 1 . . . . . . . . 5885 1 806 . 1 1 86 86 ASN HA H 1 4.6898 0.0200 . 1 . . . . . . . . 5885 1 807 . 1 1 86 86 ASN HB2 H 1 2.8600 0.0200 . 1 . . . . . . . . 5885 1 808 . 1 1 86 86 ASN HB3 H 1 2.8600 0.0200 . 1 . . . . . . . . 5885 1 809 . 1 1 86 86 ASN HD21 H 1 7.6480 0.0200 . 1 . . . . . . . . 5885 1 810 . 1 1 86 86 ASN HD22 H 1 6.9650 0.0200 . 1 . . . . . . . . 5885 1 811 . 1 1 86 86 ASN H H 1 8.5070 0.0200 . 1 . . . . . . . . 5885 1 812 . 1 1 86 86 ASN N N 15 118.7390 0.0500 . 1 . . . . . . . . 5885 1 813 . 1 1 86 86 ASN ND2 N 15 112.62 0.0500 . 1 . . . . . . . . 5885 1 814 . 1 1 86 86 ASN C C 13 175.824 0.0500 . 1 . . . . . . . . 5885 1 815 . 1 1 87 87 GLY CA C 13 45.7460 0.0500 . 1 . . . . . . . . 5885 1 816 . 1 1 87 87 GLY HA2 H 1 4.0000 0.0200 . 1 . . . . . . . . 5885 1 817 . 1 1 87 87 GLY HA3 H 1 4.0000 0.0200 . 1 . . . . . . . . 5885 1 818 . 1 1 87 87 GLY H H 1 8.5620 0.0200 . 1 . . . . . . . . 5885 1 819 . 1 1 87 87 GLY N N 15 127.5700 0.0500 . 1 . . . . . . . . 5885 1 820 . 1 1 87 87 GLY C C 13 177.446 0.0500 . 1 . . . . . . . . 5885 1 821 . 1 1 88 88 MET CA C 13 55.3450 0.0500 . 1 . . . . . . . . 5885 1 822 . 1 1 88 88 MET CB C 13 32.3507 0.0500 . 1 . . . . . . . . 5885 1 823 . 1 1 88 88 MET CG C 13 32.3075 0.0500 . 1 . . . . . . . . 5885 1 824 . 1 1 88 88 MET HA H 1 4.6645 0.0200 . 1 . . . . . . . . 5885 1 825 . 1 1 88 88 MET HB2 H 1 2.2635 0.0200 . 2 . . . . . . . . 5885 1 826 . 1 1 88 88 MET HB3 H 1 2.1355 0.0200 . 2 . . . . . . . . 5885 1 827 . 1 1 88 88 MET HG2 H 1 2.6920 0.0200 . 2 . . . . . . . . 5885 1 828 . 1 1 88 88 MET HG3 H 1 2.5652 0.0200 . 2 . . . . . . . . 5885 1 829 . 1 1 88 88 MET H H 1 8.2253 0.0200 . 1 . . . . . . . . 5885 1 830 . 1 1 88 88 MET N N 15 119.4860 0.0500 . 1 . . . . . . . . 5885 1 831 . 1 1 88 88 MET C C 13 176.890 0.0500 . 1 . . . . . . . . 5885 1 832 . 1 1 89 89 THR CA C 13 66.7130 0.0500 . 1 . . . . . . . . 5885 1 833 . 1 1 89 89 THR CB C 13 69.0040 0.0500 . 1 . . . . . . . . 5885 1 834 . 1 1 89 89 THR CG2 C 13 22.3260 0.0500 . 1 . . . . . . . . 5885 1 835 . 1 1 89 89 THR HA H 1 3.9534 0.0200 . 1 . . . . . . . . 5885 1 836 . 1 1 89 89 THR HB H 1 4.2220 0.0200 . 1 . . . . . . . . 5885 1 837 . 1 1 89 89 THR HG21 H 1 1.2918 0.0200 . 1 . . . . . . . . 5885 1 838 . 1 1 89 89 THR HG22 H 1 1.2918 0.0200 . 1 . . . . . . . . 5885 1 839 . 1 1 89 89 THR HG23 H 1 1.2918 0.0200 . 1 . . . . . . . . 5885 1 840 . 1 1 89 89 THR H H 1 8.3848 0.0200 . 1 . . . . . . . . 5885 1 841 . 1 1 89 89 THR N N 15 118.9850 0.0500 . 1 . . . . . . . . 5885 1 842 . 1 1 89 89 THR C C 13 175.730 0.0500 . 1 . . . . . . . . 5885 1 843 . 1 1 90 90 GLU CA C 13 60.9410 0.0500 . 1 . . . . . . . . 5885 1 844 . 1 1 90 90 GLU CB C 13 29.8281 0.0500 . 1 . . . . . . . . 5885 1 845 . 1 1 90 90 GLU CG C 13 37.0620 0.0500 . 1 . . . . . . . . 5885 1 846 . 1 1 90 90 GLU HA H 1 3.8232 0.0200 . 1 . . . . . . . . 5885 1 847 . 1 1 90 90 GLU HB2 H 1 2.2598 0.0200 . 2 . . . . . . . . 5885 1 848 . 1 1 90 90 GLU HB3 H 1 2.0393 0.0200 . 2 . . . . . . . . 5885 1 849 . 1 1 90 90 GLU HG2 H 1 2.1665 0.0200 . 1 . . . . . . . . 5885 1 850 . 1 1 90 90 GLU HG3 H 1 2.1665 0.0200 . 1 . . . . . . . . 5885 1 851 . 1 1 90 90 GLU H H 1 9.0826 0.0200 . 1 . . . . . . . . 5885 1 852 . 1 1 90 90 GLU N N 15 120.0810 0.0500 . 1 . . . . . . . . 5885 1 853 . 1 1 90 90 GLU C C 13 176.850 0.0500 . 1 . . . . . . . . 5885 1 854 . 1 1 91 91 GLU HA H 1 4.1593 0.0200 . 1 . . . . . . . . 5885 1 855 . 1 1 91 91 GLU H H 1 7.6180 0.0200 . 1 . . . . . . . . 5885 1 856 . 1 1 91 91 GLU N N 15 116.6360 0.0500 . 1 . . . . . . . . 5885 1 857 . 1 1 91 91 GLU C C 13 178.680 0.0500 . 1 . . . . . . . . 5885 1 858 . 1 1 92 92 LYS CA C 13 60.5900 0.0500 . 1 . . . . . . . . 5885 1 859 . 1 1 92 92 LYS CB C 13 33.0370 0.0500 . 1 . . . . . . . . 5885 1 860 . 1 1 92 92 LYS HA H 1 3.9304 0.0200 . 1 . . . . . . . . 5885 1 861 . 1 1 92 92 LYS HB2 H 1 1.8253 0.0200 . 2 . . . . . . . . 5885 1 862 . 1 1 92 92 LYS HB3 H 1 1.7090 0.0200 . 2 . . . . . . . . 5885 1 863 . 1 1 92 92 LYS H H 1 8.0980 0.0200 . 1 . . . . . . . . 5885 1 864 . 1 1 92 92 LYS N N 15 120.4840 0.0500 . 1 . . . . . . . . 5885 1 865 . 1 1 92 92 LYS C C 13 178.680 0.0500 . 1 . . . . . . . . 5885 1 866 . 1 1 93 93 LEU CB C 13 44.0450 0.0500 . 1 . . . . . . . . 5885 1 867 . 1 1 93 93 LEU CD1 C 13 28.0960 0.0500 . 2 . . . . . . . . 5885 1 868 . 1 1 93 93 LEU CG C 13 27.4480 0.0500 . 1 . . . . . . . . 5885 1 869 . 1 1 93 93 LEU HA H 1 4.1277 0.0200 . 1 . . . . . . . . 5885 1 870 . 1 1 93 93 LEU HB2 H 1 2.2778 0.0200 . 2 . . . . . . . . 5885 1 871 . 1 1 93 93 LEU HB3 H 1 1.3173 0.0200 . 2 . . . . . . . . 5885 1 872 . 1 1 93 93 LEU HD11 H 1 1.0569 0.0200 . 2 . . . . . . . . 5885 1 873 . 1 1 93 93 LEU HD12 H 1 1.0569 0.0200 . 2 . . . . . . . . 5885 1 874 . 1 1 93 93 LEU HD13 H 1 1.0569 0.0200 . 2 . . . . . . . . 5885 1 875 . 1 1 93 93 LEU HD21 H 1 0.9300 0.0200 . 2 . . . . . . . . 5885 1 876 . 1 1 93 93 LEU HD22 H 1 0.9300 0.0200 . 2 . . . . . . . . 5885 1 877 . 1 1 93 93 LEU HD23 H 1 0.9300 0.0200 . 2 . . . . . . . . 5885 1 878 . 1 1 93 93 LEU HG H 1 2.0344 0.0200 . 1 . . . . . . . . 5885 1 879 . 1 1 93 93 LEU H H 1 8.6177 0.0200 . 1 . . . . . . . . 5885 1 880 . 1 1 93 93 LEU N N 15 118.0340 0.0500 . 1 . . . . . . . . 5885 1 881 . 1 1 93 93 LEU C C 13 178.605 0.0500 . 1 . . . . . . . . 5885 1 882 . 1 1 94 94 ARG HA H 1 3.8280 0.0200 . 1 . . . . . . . . 5885 1 883 . 1 1 94 94 ARG HG2 H 1 1.5240 0.0200 . 1 . . . . . . . . 5885 1 884 . 1 1 94 94 ARG HG3 H 1 1.5240 0.0200 . 1 . . . . . . . . 5885 1 885 . 1 1 94 94 ARG H H 1 8.3326 0.0200 . 1 . . . . . . . . 5885 1 886 . 1 1 94 94 ARG N N 15 117.9780 0.0500 . 1 . . . . . . . . 5885 1 887 . 1 1 94 94 ARG C C 13 178.078 0.0500 . 1 . . . . . . . . 5885 1 888 . 1 1 95 95 ARG HA H 1 4.0225 0.0200 . 1 . . . . . . . . 5885 1 889 . 1 1 95 95 ARG HB2 H 1 1.8550 0.0200 . 1 . . . . . . . . 5885 1 890 . 1 1 95 95 ARG HB3 H 1 1.8550 0.0200 . 1 . . . . . . . . 5885 1 891 . 1 1 95 95 ARG HG2 H 1 1.8620 0.0200 . 2 . . . . . . . . 5885 1 892 . 1 1 95 95 ARG HG3 H 1 1.5820 0.0200 . 2 . . . . . . . . 5885 1 893 . 1 1 95 95 ARG H H 1 8.3875 0.0200 . 1 . . . . . . . . 5885 1 894 . 1 1 95 95 ARG N N 15 118.6250 0.0500 . 1 . . . . . . . . 5885 1 895 . 1 1 95 95 ARG C C 13 180.478 0.0500 . 1 . . . . . . . . 5885 1 896 . 1 1 96 96 TYR CA C 13 63.0420 0.0500 . 1 . . . . . . . . 5885 1 897 . 1 1 96 96 TYR CB C 13 38.1500 0.0500 . 1 . . . . . . . . 5885 1 898 . 1 1 96 96 TYR CD1 C 13 132.5050 0.0500 . 1 . . . . . . . . 5885 1 899 . 1 1 96 96 TYR CD2 C 13 132.5050 0.0500 . 1 . . . . . . . . 5885 1 900 . 1 1 96 96 TYR CE1 C 13 118.4737 0.0500 . 1 . . . . . . . . 5885 1 901 . 1 1 96 96 TYR CE2 C 13 118.4737 0.0500 . 1 . . . . . . . . 5885 1 902 . 1 1 96 96 TYR HA H 1 4.1779 0.0200 . 1 . . . . . . . . 5885 1 903 . 1 1 96 96 TYR HB2 H 1 3.2251 0.0200 . 2 . . . . . . . . 5885 1 904 . 1 1 96 96 TYR HB3 H 1 2.9381 0.0200 . 2 . . . . . . . . 5885 1 905 . 1 1 96 96 TYR HD1 H 1 7.2139 0.0200 . 1 . . . . . . . . 5885 1 906 . 1 1 96 96 TYR HD2 H 1 7.2139 0.0200 . 1 . . . . . . . . 5885 1 907 . 1 1 96 96 TYR HE1 H 1 6.6582 0.0200 . 1 . . . . . . . . 5885 1 908 . 1 1 96 96 TYR HE2 H 1 6.6582 0.0200 . 1 . . . . . . . . 5885 1 909 . 1 1 96 96 TYR H H 1 8.8287 0.0200 . 1 . . . . . . . . 5885 1 910 . 1 1 96 96 TYR N N 15 118.4800 0.0500 . 1 . . . . . . . . 5885 1 911 . 1 1 96 96 TYR C C 13 179.519 0.0500 . 1 . . . . . . . . 5885 1 912 . 1 1 97 97 LEU CA C 13 59.0000 0.0500 . 1 . . . . . . . . 5885 1 913 . 1 1 97 97 LEU CB C 13 41.3540 0.0500 . 1 . . . . . . . . 5885 1 914 . 1 1 97 97 LEU CD1 C 13 27.2510 0.0500 . 1 . . . . . . . . 5885 1 915 . 1 1 97 97 LEU CD2 C 13 27.2510 0.0500 . 1 . . . . . . . . 5885 1 916 . 1 1 97 97 LEU HA H 1 4.3064 0.0200 . 1 . . . . . . . . 5885 1 917 . 1 1 97 97 LEU HB2 H 1 2.2631 0.0200 . 1 . . . . . . . . 5885 1 918 . 1 1 97 97 LEU HB3 H 1 1.6333 0.0200 . 1 . . . . . . . . 5885 1 919 . 1 1 97 97 LEU HD11 H 1 1.0221 0.0200 . 1 . . . . . . . . 5885 1 920 . 1 1 97 97 LEU HD12 H 1 1.0221 0.0200 . 1 . . . . . . . . 5885 1 921 . 1 1 97 97 LEU HD13 H 1 1.0221 0.0200 . 1 . . . . . . . . 5885 1 922 . 1 1 97 97 LEU HD21 H 1 1.0221 0.0200 . 1 . . . . . . . . 5885 1 923 . 1 1 97 97 LEU HD22 H 1 1.0221 0.0200 . 1 . . . . . . . . 5885 1 924 . 1 1 97 97 LEU HD23 H 1 1.0221 0.0200 . 1 . . . . . . . . 5885 1 925 . 1 1 97 97 LEU HG H 1 1.6390 0.0200 . 1 . . . . . . . . 5885 1 926 . 1 1 97 97 LEU H H 1 9.2677 0.0200 . 1 . . . . . . . . 5885 1 927 . 1 1 97 97 LEU N N 15 124.7750 0.0500 . 1 . . . . . . . . 5885 1 928 . 1 1 97 97 LEU C C 13 177.683 0.0500 . 1 . . . . . . . . 5885 1 929 . 1 1 98 98 LYS CA C 13 60.6960 0.0500 . 1 . . . . . . . . 5885 1 930 . 1 1 98 98 LYS HA H 1 3.8503 0.0200 . 1 . . . . . . . . 5885 1 931 . 1 1 98 98 LYS HB2 H 1 1.8925 0.0200 . 1 . . . . . . . . 5885 1 932 . 1 1 98 98 LYS HB3 H 1 1.8925 0.0200 . 1 . . . . . . . . 5885 1 933 . 1 1 98 98 LYS H H 1 8.4272 0.0200 . 1 . . . . . . . . 5885 1 934 . 1 1 98 98 LYS N N 15 118.0580 0.0500 . 1 . . . . . . . . 5885 1 935 . 1 1 98 98 LYS C C 13 179.251 0.0500 . 1 . . . . . . . . 5885 1 936 . 1 1 99 99 ARG HA H 1 4.1907 0.0200 . 1 . . . . . . . . 5885 1 937 . 1 1 99 99 ARG HB2 H 1 1.6990 0.0200 . 1 . . . . . . . . 5885 1 938 . 1 1 99 99 ARG HB3 H 1 1.6990 0.0200 . 1 . . . . . . . . 5885 1 939 . 1 1 99 99 ARG H H 1 7.8187 0.0200 . 1 . . . . . . . . 5885 1 940 . 1 1 99 99 ARG N N 15 117.8770 0.0500 . 1 . . . . . . . . 5885 1 941 . 1 1 99 99 ARG C C 13 178.589 0.0500 . 1 . . . . . . . . 5885 1 942 . 1 1 100 100 THR CA C 13 67.7530 0.0500 . 1 . . . . . . . . 5885 1 943 . 1 1 100 100 THR CB C 13 67.8980 0.0500 . 1 . . . . . . . . 5885 1 944 . 1 1 100 100 THR CG2 C 13 22.5470 0.0500 . 1 . . . . . . . . 5885 1 945 . 1 1 100 100 THR HA H 1 4.3533 0.0200 . 1 . . . . . . . . 5885 1 946 . 1 1 100 100 THR HB H 1 3.9695 0.0200 . 1 . . . . . . . . 5885 1 947 . 1 1 100 100 THR HG21 H 1 1.3291 0.0200 . 1 . . . . . . . . 5885 1 948 . 1 1 100 100 THR HG22 H 1 1.3291 0.0200 . 1 . . . . . . . . 5885 1 949 . 1 1 100 100 THR HG23 H 1 1.3291 0.0200 . 1 . . . . . . . . 5885 1 950 . 1 1 100 100 THR H H 1 8.5228 0.0200 . 1 . . . . . . . . 5885 1 951 . 1 1 100 100 THR N N 15 118.1340 0.0500 . 1 . . . . . . . . 5885 1 952 . 1 1 100 100 THR C C 13 176.489 0.0500 . 1 . . . . . . . . 5885 1 953 . 1 1 101 101 VAL CA C 13 67.4670 0.0500 . 1 . . . . . . . . 5885 1 954 . 1 1 101 101 VAL CB C 13 31.4110 0.0500 . 1 . . . . . . . . 5885 1 955 . 1 1 101 101 VAL CG1 C 13 24.7480 0.0500 . 2 . . . . . . . . 5885 1 956 . 1 1 101 101 VAL CG2 C 13 21.8240 0.0500 . 2 . . . . . . . . 5885 1 957 . 1 1 101 101 VAL HA H 1 3.5666 0.0200 . 1 . . . . . . . . 5885 1 958 . 1 1 101 101 VAL HB H 1 2.2517 0.0200 . 1 . . . . . . . . 5885 1 959 . 1 1 101 101 VAL HG11 H 1 1.1774 0.0200 . 2 . . . . . . . . 5885 1 960 . 1 1 101 101 VAL HG12 H 1 1.1774 0.0200 . 2 . . . . . . . . 5885 1 961 . 1 1 101 101 VAL HG13 H 1 1.1774 0.0200 . 2 . . . . . . . . 5885 1 962 . 1 1 101 101 VAL HG21 H 1 0.9529 0.0200 . 2 . . . . . . . . 5885 1 963 . 1 1 101 101 VAL HG22 H 1 0.9529 0.0200 . 2 . . . . . . . . 5885 1 964 . 1 1 101 101 VAL HG23 H 1 0.9529 0.0200 . 2 . . . . . . . . 5885 1 965 . 1 1 101 101 VAL H H 1 8.6682 0.0200 . 1 . . . . . . . . 5885 1 966 . 1 1 101 101 VAL N N 15 123.1210 0.0500 . 1 . . . . . . . . 5885 1 967 . 1 1 101 101 VAL C C 13 177.268 0.0500 . 1 . . . . . . . . 5885 1 968 . 1 1 102 102 THR CA C 13 66.8960 0.0500 . 1 . . . . . . . . 5885 1 969 . 1 1 102 102 THR CB C 13 68.5840 0.0500 . 1 . . . . . . . . 5885 1 970 . 1 1 102 102 THR CG2 C 13 21.7015 0.0500 . 1 . . . . . . . . 5885 1 971 . 1 1 102 102 THR HA H 1 4.0410 0.0200 . 1 . . . . . . . . 5885 1 972 . 1 1 102 102 THR HB H 1 4.2957 0.0200 . 1 . . . . . . . . 5885 1 973 . 1 1 102 102 THR HG21 H 1 1.2612 0.0200 . 1 . . . . . . . . 5885 1 974 . 1 1 102 102 THR HG22 H 1 1.2612 0.0200 . 1 . . . . . . . . 5885 1 975 . 1 1 102 102 THR HG23 H 1 1.2612 0.0200 . 1 . . . . . . . . 5885 1 976 . 1 1 102 102 THR H H 1 7.8492 0.0200 . 1 . . . . . . . . 5885 1 977 . 1 1 102 102 THR N N 15 115.8620 0.0500 . 1 . . . . . . . . 5885 1 978 . 1 1 102 102 THR C C 13 177.031 0.0500 . 1 . . . . . . . . 5885 1 979 . 1 1 103 103 GLU CA C 13 58.9640 0.0500 . 1 . . . . . . . . 5885 1 980 . 1 1 103 103 GLU HA H 1 4.1932 0.0200 . 1 . . . . . . . . 5885 1 981 . 1 1 103 103 GLU HB2 H 1 2.0240 0.0200 . 1 . . . . . . . . 5885 1 982 . 1 1 103 103 GLU HB3 H 1 2.0240 0.0200 . 1 . . . . . . . . 5885 1 983 . 1 1 103 103 GLU HG2 H 1 2.4570 0.0200 . 2 . . . . . . . . 5885 1 984 . 1 1 103 103 GLU HG3 H 1 2.3150 0.0200 . 2 . . . . . . . . 5885 1 985 . 1 1 103 103 GLU H H 1 7.8134 0.0200 . 1 . . . . . . . . 5885 1 986 . 1 1 103 103 GLU N N 15 122.5440 0.0500 . 1 . . . . . . . . 5885 1 987 . 1 1 103 103 GLU C C 13 178.219 0.0500 . 1 . . . . . . . . 5885 1 988 . 1 1 104 104 LEU CA C 13 58.1680 0.0500 . 1 . . . . . . . . 5885 1 989 . 1 1 104 104 LEU CB C 13 41.8470 0.0500 . 1 . . . . . . . . 5885 1 990 . 1 1 104 104 LEU CD1 C 13 26.1800 0.0500 . 2 . . . . . . . . 5885 1 991 . 1 1 104 104 LEU CD2 C 13 23.0580 0.0500 . 2 . . . . . . . . 5885 1 992 . 1 1 104 104 LEU CG C 13 27.4020 0.0500 . 1 . . . . . . . . 5885 1 993 . 1 1 104 104 LEU HA H 1 4.1554 0.0200 . 1 . . . . . . . . 5885 1 994 . 1 1 104 104 LEU HB2 H 1 2.4038 0.0200 . 2 . . . . . . . . 5885 1 995 . 1 1 104 104 LEU HB3 H 1 1.4968 0.0200 . 2 . . . . . . . . 5885 1 996 . 1 1 104 104 LEU HD11 H 1 1.1055 0.0200 . 2 . . . . . . . . 5885 1 997 . 1 1 104 104 LEU HD12 H 1 1.1055 0.0200 . 2 . . . . . . . . 5885 1 998 . 1 1 104 104 LEU HD13 H 1 1.1055 0.0200 . 2 . . . . . . . . 5885 1 999 . 1 1 104 104 LEU HD21 H 1 0.9838 0.0200 . 2 . . . . . . . . 5885 1 1000 . 1 1 104 104 LEU HD22 H 1 0.9838 0.0200 . 2 . . . . . . . . 5885 1 1001 . 1 1 104 104 LEU HD23 H 1 0.9838 0.0200 . 2 . . . . . . . . 5885 1 1002 . 1 1 104 104 LEU HG H 1 1.6745 0.0200 . 1 . . . . . . . . 5885 1 1003 . 1 1 104 104 LEU H H 1 8.9435 0.0200 . 1 . . . . . . . . 5885 1 1004 . 1 1 104 104 LEU N N 15 121.0800 0.0500 . 1 . . . . . . . . 5885 1 1005 . 1 1 104 104 LEU C C 13 179.991 0.0500 . 1 . . . . . . . . 5885 1 1006 . 1 1 105 105 ASP CA C 13 57.8260 0.0500 . 1 . . . . . . . . 5885 1 1007 . 1 1 105 105 ASP CB C 13 39.5007 0.0500 . 1 . . . . . . . . 5885 1 1008 . 1 1 105 105 ASP HA H 1 4.5076 0.0200 . 1 . . . . . . . . 5885 1 1009 . 1 1 105 105 ASP HB2 H 1 2.9189 0.0200 . 2 . . . . . . . . 5885 1 1010 . 1 1 105 105 ASP HB3 H 1 2.6896 0.0200 . 2 . . . . . . . . 5885 1 1011 . 1 1 105 105 ASP H H 1 9.0481 0.0200 . 1 . . . . . . . . 5885 1 1012 . 1 1 105 105 ASP N N 15 123.4150 0.0500 . 1 . . . . . . . . 5885 1 1013 . 1 1 105 105 ASP C C 13 179.011 0.0500 . 1 . . . . . . . . 5885 1 1014 . 1 1 106 106 SER CA C 13 61.6910 0.0500 . 1 . . . . . . . . 5885 1 1015 . 1 1 106 106 SER CB C 13 62.7550 0.0500 . 1 . . . . . . . . 5885 1 1016 . 1 1 106 106 SER HA H 1 4.3589 0.0200 . 1 . . . . . . . . 5885 1 1017 . 1 1 106 106 SER HB2 H 1 4.0969 0.0200 . 2 . . . . . . . . 5885 1 1018 . 1 1 106 106 SER HB3 H 1 4.0958 0.0200 . 2 . . . . . . . . 5885 1 1019 . 1 1 106 106 SER H H 1 8.1317 0.0200 . 1 . . . . . . . . 5885 1 1020 . 1 1 106 106 SER N N 15 117.0550 0.0500 . 1 . . . . . . . . 5885 1 1021 . 1 1 106 106 SER C C 13 177.693 0.0500 . 1 . . . . . . . . 5885 1 1022 . 1 1 107 107 VAL CA C 13 66.3770 0.0500 . 1 . . . . . . . . 5885 1 1023 . 1 1 107 107 VAL CB C 13 31.7200 0.0500 . 1 . . . . . . . . 5885 1 1024 . 1 1 107 107 VAL CG1 C 13 22.5340 0.0500 . 2 . . . . . . . . 5885 1 1025 . 1 1 107 107 VAL CG2 C 13 22.2090 0.0500 . 2 . . . . . . . . 5885 1 1026 . 1 1 107 107 VAL HA H 1 3.8852 0.0200 . 1 . . . . . . . . 5885 1 1027 . 1 1 107 107 VAL HB H 1 2.1032 0.0200 . 1 . . . . . . . . 5885 1 1028 . 1 1 107 107 VAL HG11 H 1 1.2189 0.0200 . 2 . . . . . . . . 5885 1 1029 . 1 1 107 107 VAL HG12 H 1 1.2189 0.0200 . 2 . . . . . . . . 5885 1 1030 . 1 1 107 107 VAL HG13 H 1 1.2189 0.0200 . 2 . . . . . . . . 5885 1 1031 . 1 1 107 107 VAL HG21 H 1 1.0954 0.0200 . 2 . . . . . . . . 5885 1 1032 . 1 1 107 107 VAL HG22 H 1 1.0954 0.0200 . 2 . . . . . . . . 5885 1 1033 . 1 1 107 107 VAL HG23 H 1 1.0954 0.0200 . 2 . . . . . . . . 5885 1 1034 . 1 1 107 107 VAL H H 1 8.7596 0.0200 . 1 . . . . . . . . 5885 1 1035 . 1 1 107 107 VAL N N 15 120.4020 0.0500 . 1 . . . . . . . . 5885 1 1036 . 1 1 107 107 VAL C C 13 177.900 0.0500 . 1 . . . . . . . . 5885 1 1037 . 1 1 108 108 THR CA C 13 67.7380 0.0500 . 1 . . . . . . . . 5885 1 1038 . 1 1 108 108 THR CB C 13 68.7010 0.0500 . 1 . . . . . . . . 5885 1 1039 . 1 1 108 108 THR CG2 C 13 21.0690 0.0500 . 1 . . . . . . . . 5885 1 1040 . 1 1 108 108 THR HA H 1 3.8489 0.0200 . 1 . . . . . . . . 5885 1 1041 . 1 1 108 108 THR HB H 1 4.4064 0.0200 . 1 . . . . . . . . 5885 1 1042 . 1 1 108 108 THR HG21 H 1 1.3239 0.0200 . 1 . . . . . . . . 5885 1 1043 . 1 1 108 108 THR HG22 H 1 1.3239 0.0200 . 1 . . . . . . . . 5885 1 1044 . 1 1 108 108 THR HG23 H 1 1.3239 0.0200 . 1 . . . . . . . . 5885 1 1045 . 1 1 108 108 THR H H 1 8.4508 0.0200 . 1 . . . . . . . . 5885 1 1046 . 1 1 108 108 THR N N 15 116.6990 0.0500 . 1 . . . . . . . . 5885 1 1047 . 1 1 108 108 THR C C 13 176.228 0.0500 . 1 . . . . . . . . 5885 1 1048 . 1 1 109 109 ALA CA C 13 55.2767 0.0500 . 1 . . . . . . . . 5885 1 1049 . 1 1 109 109 ALA CB C 13 17.8090 0.0500 . 1 . . . . . . . . 5885 1 1050 . 1 1 109 109 ALA HA H 1 4.1425 0.0200 . 1 . . . . . . . . 5885 1 1051 . 1 1 109 109 ALA HB1 H 1 1.5713 0.0200 . 1 . . . . . . . . 5885 1 1052 . 1 1 109 109 ALA HB2 H 1 1.5713 0.0200 . 1 . . . . . . . . 5885 1 1053 . 1 1 109 109 ALA HB3 H 1 1.5713 0.0200 . 1 . . . . . . . . 5885 1 1054 . 1 1 109 109 ALA H H 1 7.9484 0.0200 . 1 . . . . . . . . 5885 1 1055 . 1 1 109 109 ALA N N 15 123.2760 0.0500 . 1 . . . . . . . . 5885 1 1056 . 1 1 109 109 ALA C C 13 180.452 0.0500 . 1 . . . . . . . . 5885 1 1057 . 1 1 110 110 ARG CA C 13 58.6280 0.0500 . 1 . . . . . . . . 5885 1 1058 . 1 1 110 110 ARG CB C 13 29.8280 0.0500 . 1 . . . . . . . . 5885 1 1059 . 1 1 110 110 ARG CD C 13 43.3600 0.0500 . 1 . . . . . . . . 5885 1 1060 . 1 1 110 110 ARG HA H 1 4.1600 0.0200 . 1 . . . . . . . . 5885 1 1061 . 1 1 110 110 ARG HB2 H 1 2.0495 0.0200 . 1 . . . . . . . . 5885 1 1062 . 1 1 110 110 ARG HB3 H 1 2.0495 0.0200 . 1 . . . . . . . . 5885 1 1063 . 1 1 110 110 ARG HD2 H 1 3.2473 0.0200 . 1 . . . . . . . . 5885 1 1064 . 1 1 110 110 ARG HD3 H 1 3.2473 0.0200 . 1 . . . . . . . . 5885 1 1065 . 1 1 110 110 ARG HG2 H 1 1.4830 0.0200 . 1 . . . . . . . . 5885 1 1066 . 1 1 110 110 ARG HG3 H 1 1.4830 0.0200 . 1 . . . . . . . . 5885 1 1067 . 1 1 110 110 ARG H H 1 7.7794 0.0200 . 1 . . . . . . . . 5885 1 1068 . 1 1 110 110 ARG N N 15 119.0710 0.0500 . 1 . . . . . . . . 5885 1 1069 . 1 1 110 110 ARG C C 13 178.434 0.0500 . 1 . . . . . . . . 5885 1 1070 . 1 1 111 111 LEU CA C 13 58.7510 0.0500 . 1 . . . . . . . . 5885 1 1071 . 1 1 111 111 LEU CB C 13 41.5949 0.0500 . 1 . . . . . . . . 5885 1 1072 . 1 1 111 111 LEU CD1 C 13 26.4040 0.0500 . 1 . . . . . . . . 5885 1 1073 . 1 1 111 111 LEU CD2 C 13 26.4040 0.0500 . 1 . . . . . . . . 5885 1 1074 . 1 1 111 111 LEU HA H 1 4.1023 0.0200 . 1 . . . . . . . . 5885 1 1075 . 1 1 111 111 LEU HB2 H 1 2.1410 0.0200 . 2 . . . . . . . . 5885 1 1076 . 1 1 111 111 LEU HB3 H 1 1.5034 0.0200 . 2 . . . . . . . . 5885 1 1077 . 1 1 111 111 LEU HD11 H 1 1.0021 0.0200 . 1 . . . . . . . . 5885 1 1078 . 1 1 111 111 LEU HD12 H 1 1.0021 0.0200 . 1 . . . . . . . . 5885 1 1079 . 1 1 111 111 LEU HD13 H 1 1.0021 0.0200 . 1 . . . . . . . . 5885 1 1080 . 1 1 111 111 LEU HD21 H 1 1.0021 0.0200 . 1 . . . . . . . . 5885 1 1081 . 1 1 111 111 LEU HD22 H 1 1.0021 0.0200 . 1 . . . . . . . . 5885 1 1082 . 1 1 111 111 LEU HD23 H 1 1.0021 0.0200 . 1 . . . . . . . . 5885 1 1083 . 1 1 111 111 LEU HG H 1 1.7170 0.0200 . 1 . . . . . . . . 5885 1 1084 . 1 1 111 111 LEU H H 1 8.4697 0.0200 . 1 . . . . . . . . 5885 1 1085 . 1 1 111 111 LEU N N 15 120.2590 0.0500 . 1 . . . . . . . . 5885 1 1086 . 1 1 111 111 LEU C C 13 177.945 0.0500 . 1 . . . . . . . . 5885 1 1087 . 1 1 112 112 ARG CA C 13 59.1080 0.0500 . 1 . . . . . . . . 5885 1 1088 . 1 1 112 112 ARG CB C 13 30.0170 0.0500 . 1 . . . . . . . . 5885 1 1089 . 1 1 112 112 ARG CD C 13 43.4490 0.0500 . 1 . . . . . . . . 5885 1 1090 . 1 1 112 112 ARG CG C 13 27.5807 0.0500 . 1 . . . . . . . . 5885 1 1091 . 1 1 112 112 ARG HA H 1 4.1704 0.0200 . 1 . . . . . . . . 5885 1 1092 . 1 1 112 112 ARG HB2 H 1 1.9968 0.0200 . 1 . . . . . . . . 5885 1 1093 . 1 1 112 112 ARG HB3 H 1 1.9968 0.0200 . 1 . . . . . . . . 5885 1 1094 . 1 1 112 112 ARG HD2 H 1 3.2367 0.0200 . 1 . . . . . . . . 5885 1 1095 . 1 1 112 112 ARG HD3 H 1 3.2367 0.0200 . 1 . . . . . . . . 5885 1 1096 . 1 1 112 112 ARG HG2 H 1 1.8422 0.0200 . 2 . . . . . . . . 5885 1 1097 . 1 1 112 112 ARG HG3 H 1 1.6850 0.0200 . 2 . . . . . . . . 5885 1 1098 . 1 1 112 112 ARG H H 1 8.1463 0.0200 . 1 . . . . . . . . 5885 1 1099 . 1 1 112 112 ARG N N 15 116.9310 0.0500 . 1 . . . . . . . . 5885 1 1100 . 1 1 112 112 ARG C C 13 178.907 0.0500 . 1 . . . . . . . . 5885 1 1101 . 1 1 113 113 GLU CA C 13 58.8420 0.0500 . 1 . . . . . . . . 5885 1 1102 . 1 1 113 113 GLU CB C 13 29.7970 0.0500 . 1 . . . . . . . . 5885 1 1103 . 1 1 113 113 GLU CG C 13 33.9810 0.0500 . 1 . . . . . . . . 5885 1 1104 . 1 1 113 113 GLU HA H 1 4.1707 0.0200 . 1 . . . . . . . . 5885 1 1105 . 1 1 113 113 GLU HB2 H 1 2.2470 0.0200 . 1 . . . . . . . . 5885 1 1106 . 1 1 113 113 GLU HB3 H 1 2.2470 0.0200 . 1 . . . . . . . . 5885 1 1107 . 1 1 113 113 GLU HG2 H 1 2.5467 0.0200 . 2 . . . . . . . . 5885 1 1108 . 1 1 113 113 GLU HG3 H 1 2.4697 0.0200 . 2 . . . . . . . . 5885 1 1109 . 1 1 113 113 GLU H H 1 7.7110 0.0200 . 1 . . . . . . . . 5885 1 1110 . 1 1 113 113 GLU N N 15 117.6780 0.0500 . 1 . . . . . . . . 5885 1 1111 . 1 1 113 113 GLU C C 13 178.913 0.0500 . 1 . . . . . . . . 5885 1 1112 . 1 1 114 114 VAL CA C 13 64.6960 0.0500 . 1 . . . . . . . . 5885 1 1113 . 1 1 114 114 VAL CB C 13 32.0900 0.0500 . 1 . . . . . . . . 5885 1 1114 . 1 1 114 114 VAL CG1 C 13 21.7310 0.0500 . 2 . . . . . . . . 5885 1 1115 . 1 1 114 114 VAL CG2 C 13 21.7700 0.0500 . 2 . . . . . . . . 5885 1 1116 . 1 1 114 114 VAL HA H 1 3.9892 0.0200 . 1 . . . . . . . . 5885 1 1117 . 1 1 114 114 VAL HB H 1 2.2135 0.0200 . 1 . . . . . . . . 5885 1 1118 . 1 1 114 114 VAL HG11 H 1 1.0836 0.0200 . 2 . . . . . . . . 5885 1 1119 . 1 1 114 114 VAL HG12 H 1 1.0836 0.0200 . 2 . . . . . . . . 5885 1 1120 . 1 1 114 114 VAL HG13 H 1 1.0836 0.0200 . 2 . . . . . . . . 5885 1 1121 . 1 1 114 114 VAL HG21 H 1 0.9746 0.0200 . 2 . . . . . . . . 5885 1 1122 . 1 1 114 114 VAL HG22 H 1 0.9746 0.0200 . 2 . . . . . . . . 5885 1 1123 . 1 1 114 114 VAL HG23 H 1 0.9746 0.0200 . 2 . . . . . . . . 5885 1 1124 . 1 1 114 114 VAL H H 1 8.0330 0.0200 . 1 . . . . . . . . 5885 1 1125 . 1 1 114 114 VAL N N 15 116.3180 0.0500 . 1 . . . . . . . . 5885 1 1126 . 1 1 114 114 VAL C C 13 178.062 0.0500 . 1 . . . . . . . . 5885 1 1127 . 1 1 115 115 GLU CA C 13 58.6780 0.0500 . 1 . . . . . . . . 5885 1 1128 . 1 1 115 115 GLU CB C 13 30.1540 0.0500 . 1 . . . . . . . . 5885 1 1129 . 1 1 115 115 GLU CG C 13 37.2644 0.0500 . 1 . . . . . . . . 5885 1 1130 . 1 1 115 115 GLU HA H 1 4.1220 0.0200 . 1 . . . . . . . . 5885 1 1131 . 1 1 115 115 GLU HB2 H 1 1.9850 0.0200 . 1 . . . . . . . . 5885 1 1132 . 1 1 115 115 GLU HB3 H 1 1.9850 0.0200 . 1 . . . . . . . . 5885 1 1133 . 1 1 115 115 GLU HG2 H 1 2.4338 0.0200 . 2 . . . . . . . . 5885 1 1134 . 1 1 115 115 GLU HG3 H 1 2.1355 0.0200 . 2 . . . . . . . . 5885 1 1135 . 1 1 115 115 GLU H H 1 8.4233 0.0200 . 1 . . . . . . . . 5885 1 1136 . 1 1 115 115 GLU N N 15 119.6650 0.0500 . 1 . . . . . . . . 5885 1 1137 . 1 1 115 115 GLU C C 13 177.308 0.0500 . 1 . . . . . . . . 5885 1 1138 . 1 1 116 116 HIS CA C 13 56.4240 0.0500 . 1 . . . . . . . . 5885 1 1139 . 1 1 116 116 HIS CB C 13 28.5960 0.0500 . 1 . . . . . . . . 5885 1 1140 . 1 1 116 116 HIS CD2 C 13 120.0980 0.0500 . 1 . . . . . . . . 5885 1 1141 . 1 1 116 116 HIS HA H 1 4.6413 0.0200 . 1 . . . . . . . . 5885 1 1142 . 1 1 116 116 HIS HB2 H 1 3.3644 0.0200 . 2 . . . . . . . . 5885 1 1143 . 1 1 116 116 HIS HB3 H 1 3.2742 0.0200 . 2 . . . . . . . . 5885 1 1144 . 1 1 116 116 HIS HD2 H 1 7.2787 0.0200 . 1 . . . . . . . . 5885 1 1145 . 1 1 116 116 HIS HE1 H 1 8.4220 0.0200 . 1 . . . . . . . . 5885 1 1146 . 1 1 116 116 HIS H H 1 8.0650 0.0200 . 1 . . . . . . . . 5885 1 1147 . 1 1 116 116 HIS N N 15 117.2170 0.0500 . 1 . . . . . . . . 5885 1 1148 . 1 1 116 116 HIS C C 13 175.353 0.0500 . 1 . . . . . . . . 5885 1 1149 . 1 1 117 117 ARG CA C 13 56.5410 0.0500 . 1 . . . . . . . . 5885 1 1150 . 1 1 117 117 ARG CB C 13 30.6150 0.0500 . 1 . . . . . . . . 5885 1 1151 . 1 1 117 117 ARG HA H 1 4.2938 0.0200 . 1 . . . . . . . . 5885 1 1152 . 1 1 117 117 ARG HB2 H 1 1.9260 0.0200 . 2 . . . . . . . . 5885 1 1153 . 1 1 117 117 ARG HB3 H 1 1.8478 0.0200 . 2 . . . . . . . . 5885 1 1154 . 1 1 117 117 ARG HD2 H 1 3.2440 0.0200 . 1 . . . . . . . . 5885 1 1155 . 1 1 117 117 ARG HD3 H 1 3.2440 0.0200 . 1 . . . . . . . . 5885 1 1156 . 1 1 117 117 ARG HG2 H 1 1.7200 0.0200 . 1 . . . . . . . . 5885 1 1157 . 1 1 117 117 ARG HG3 H 1 1.7200 0.0200 . 1 . . . . . . . . 5885 1 1158 . 1 1 117 117 ARG H H 1 8.1010 0.0200 . 1 . . . . . . . . 5885 1 1159 . 1 1 117 117 ARG N N 15 120.8510 0.0500 . 1 . . . . . . . . 5885 1 1160 . 1 1 117 117 ARG C C 13 176.277 0.0500 . 1 . . . . . . . . 5885 1 1161 . 1 1 118 118 ALA CA C 13 52.7610 0.0500 . 1 . . . . . . . . 5885 1 1162 . 1 1 118 118 ALA CB C 13 19.1040 0.0500 . 1 . . . . . . . . 5885 1 1163 . 1 1 118 118 ALA HA H 1 4.3470 0.0200 . 1 . . . . . . . . 5885 1 1164 . 1 1 118 118 ALA HB1 H 1 1.4540 0.0200 . 1 . . . . . . . . 5885 1 1165 . 1 1 118 118 ALA HB2 H 1 1.4540 0.0200 . 1 . . . . . . . . 5885 1 1166 . 1 1 118 118 ALA HB3 H 1 1.4540 0.0200 . 1 . . . . . . . . 5885 1 1167 . 1 1 118 118 ALA H H 1 8.2797 0.0200 . 1 . . . . . . . . 5885 1 1168 . 1 1 118 118 ALA N N 15 123.7870 0.0500 . 1 . . . . . . . . 5885 1 1169 . 1 1 118 118 ALA C C 13 178.096 0.0500 . 1 . . . . . . . . 5885 1 1170 . 1 1 119 119 GLY CA C 13 45.4840 0.0500 . 1 . . . . . . . . 5885 1 1171 . 1 1 119 119 GLY HA2 H 1 3.9922 0.0200 . 1 . . . . . . . . 5885 1 1172 . 1 1 119 119 GLY HA3 H 1 3.9922 0.0200 . 1 . . . . . . . . 5885 1 1173 . 1 1 119 119 GLY H H 1 8.2435 0.0200 . 1 . . . . . . . . 5885 1 1174 . 1 1 119 119 GLY N N 15 127.3420 0.0500 . 1 . . . . . . . . 5885 1 1175 . 1 1 119 119 GLY C C 13 173.361 0.0500 . 1 . . . . . . . . 5885 1 1176 . 1 1 120 120 GLU HA H 1 4.1710 0.0200 . 1 . . . . . . . . 5885 1 1177 . 1 1 120 120 GLU HB3 H 1 1.9260 0.0200 . 2 . . . . . . . . 5885 1 1178 . 1 1 120 120 GLU H H 1 7.8680 0.0200 . 1 . . . . . . . . 5885 1 1179 . 1 1 120 120 GLU N N 15 125.1380 0.0500 . 1 . . . . . . . . 5885 1 stop_ save_