data_6692 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6692 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Solution structure of the BLUF domain of AppA 5-125' 'Structure analysis' . 6692 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'backbone and sidechain shifts' 6692 1 . 'NMR structure' 6692 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6692 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for AppA 5-125 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-06-16 _Entry.Accession_date 2005-06-16 _Entry.Last_release_date 2007-02-05 _Entry.Original_release_date 2007-02-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jeffrey Grinstead . S. . 6692 2 Shang-Te Hsu . D. . 6692 3 Wouter Laan . . . 6692 4 Alexandre Bonvin . M.J.J. . 6692 5 Klaas Hellingwerf . . . 6692 6 Rolf Boelens . . . 6692 7 Rob Kaptein . . . 6692 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Utrecht University' . 6692 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6692 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 349 6692 '15N chemical shifts' 128 6692 '1H chemical shifts' 798 6692 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 . . 2007-02-05 2005-06-16 original author . 6692 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2BUN 'BMRB Entry Tracking System' 6692 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6692 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16323221 _Citation.Full_citation . _Citation.Title ; The Solution Structure of the AppA BLUF Domain: Insight into the Mechanism of Light-Induced Signaling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 1 _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 187 _Citation.Page_last 193 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jeffrey Grinstead . S. . 6692 1 2 Shang-Te Hsu . D. . 6692 1 3 Wouter Laan . . . 6692 1 4 Alexandre Bonvin . M.J.J. . 6692 1 5 Klaas Hellingwerf . J. . 6692 1 6 Rolf Boelens . . . 6692 1 7 Robert Kaptein . . . 6692 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'BLUF domain' 6692 1 'NMR structure' 6692 1 photoreceptor 6692 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6692 _Assembly.ID 1 _Assembly.Name AppA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 AppA 1 $1 . . yes native no no . . . 6692 1 2 FAD 2 $FAD . . no native no no . . . 6692 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 . PDB 2BUN . . NMR . same . 6692 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Photoreceptor 6692 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1 _Entity.Sf_category entity _Entity.Sf_framecode 1 _Entity.Entry_ID 6692 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AppA _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 ; LEADVTMTGSDLVSCCYRSL AAPDLTLRDLLDIVETSQAH NARAQLTGALFYSQGVFFQW LEGHPAAVAEVMSHIQRDRR HSNVEILAEESIAKRRFAGW HMQLSCSEADMRSLGLAESR Q ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2BUN . "Solution Structure Of The Bluf Domain Of Appa 5-125" . . . . . 100.00 121 100.00 100.00 1.79e-82 . . . . 6692 1 2 no PDB 4HH1 . "Dark-state Structure Of Appa Wild-type Without The Cys-rich Region From Rb. Sphaeroides" . . . . . 100.00 406 97.52 98.35 5.42e-78 . . . . 6692 1 3 no GB AAA81591 . "appA [Rhodobacter sphaeroides]" . . . . . 100.00 450 97.52 98.35 1.52e-77 . . . . 6692 1 4 no GB ABA77707 . "AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides 2.4.1]" . . . . . 100.00 450 97.52 98.35 1.52e-77 . . . . 6692 1 5 no GB ABN75335 . "BLUF domain protein [Rhodobacter sphaeroides ATCC 17029]" . . . . . 100.00 450 98.35 99.17 1.70e-78 . . . . 6692 1 6 no GB ACM02822 . "AppA protein [Rhodobacter sphaeroides KD131]" . . . . . 100.00 450 97.52 97.52 3.50e-76 . . . . 6692 1 7 no GB EGJ23059 . "AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides WS8N]" . . . . . 100.00 450 97.52 98.35 1.82e-77 . . . . 6692 1 8 no REF WP_002722303 . "AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides]" . . . . . 100.00 450 97.52 98.35 1.82e-77 . . . . 6692 1 9 no REF WP_009564586 . "hypothetical protein [Rhodobacter sp. AKP1]" . . . . . 100.00 450 98.35 99.17 1.44e-78 . . . . 6692 1 10 no REF WP_011336839 . "protein AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides]" . . . . . 100.00 450 97.52 98.35 1.52e-77 . . . . 6692 1 11 no REF WP_011840246 . "BLUF domain-containing protein [Rhodobacter sphaeroides]" . . . . . 100.00 450 98.35 99.17 1.70e-78 . . . . 6692 1 12 no REF WP_015921786 . "AppA protein [Rhodobacter sphaeroides]" . . . . . 100.00 450 97.52 97.52 3.50e-76 . . . . 6692 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID AppA . 6692 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 5 LEU . 6692 1 2 6 GLU . 6692 1 3 7 ALA . 6692 1 4 8 ASP . 6692 1 5 9 VAL . 6692 1 6 10 THR . 6692 1 7 11 MET . 6692 1 8 12 THR . 6692 1 9 13 GLY . 6692 1 10 14 SER . 6692 1 11 15 ASP . 6692 1 12 16 LEU . 6692 1 13 17 VAL . 6692 1 14 18 SER . 6692 1 15 19 CYS . 6692 1 16 20 CYS . 6692 1 17 21 TYR . 6692 1 18 22 ARG . 6692 1 19 23 SER . 6692 1 20 24 LEU . 6692 1 21 25 ALA . 6692 1 22 26 ALA . 6692 1 23 27 PRO . 6692 1 24 28 ASP . 6692 1 25 29 LEU . 6692 1 26 30 THR . 6692 1 27 31 LEU . 6692 1 28 32 ARG . 6692 1 29 33 ASP . 6692 1 30 34 LEU . 6692 1 31 35 LEU . 6692 1 32 36 ASP . 6692 1 33 37 ILE . 6692 1 34 38 VAL . 6692 1 35 39 GLU . 6692 1 36 40 THR . 6692 1 37 41 SER . 6692 1 38 42 GLN . 6692 1 39 43 ALA . 6692 1 40 44 HIS . 6692 1 41 45 ASN . 6692 1 42 46 ALA . 6692 1 43 47 ARG . 6692 1 44 48 ALA . 6692 1 45 49 GLN . 6692 1 46 50 LEU . 6692 1 47 51 THR . 6692 1 48 52 GLY . 6692 1 49 53 ALA . 6692 1 50 54 LEU . 6692 1 51 55 PHE . 6692 1 52 56 TYR . 6692 1 53 57 SER . 6692 1 54 58 GLN . 6692 1 55 59 GLY . 6692 1 56 60 VAL . 6692 1 57 61 PHE . 6692 1 58 62 PHE . 6692 1 59 63 GLN . 6692 1 60 64 TRP . 6692 1 61 65 LEU . 6692 1 62 66 GLU . 6692 1 63 67 GLY . 6692 1 64 68 HIS . 6692 1 65 69 PRO . 6692 1 66 70 ALA . 6692 1 67 71 ALA . 6692 1 68 72 VAL . 6692 1 69 73 ALA . 6692 1 70 74 GLU . 6692 1 71 75 VAL . 6692 1 72 76 MET . 6692 1 73 77 SER . 6692 1 74 78 HIS . 6692 1 75 79 ILE . 6692 1 76 80 GLN . 6692 1 77 81 ARG . 6692 1 78 82 ASP . 6692 1 79 83 ARG . 6692 1 80 84 ARG . 6692 1 81 85 HIS . 6692 1 82 86 SER . 6692 1 83 87 ASN . 6692 1 84 88 VAL . 6692 1 85 89 GLU . 6692 1 86 90 ILE . 6692 1 87 91 LEU . 6692 1 88 92 ALA . 6692 1 89 93 GLU . 6692 1 90 94 GLU . 6692 1 91 95 SER . 6692 1 92 96 ILE . 6692 1 93 97 ALA . 6692 1 94 98 LYS . 6692 1 95 99 ARG . 6692 1 96 100 ARG . 6692 1 97 101 PHE . 6692 1 98 102 ALA . 6692 1 99 103 GLY . 6692 1 100 104 TRP . 6692 1 101 105 HIS . 6692 1 102 106 MET . 6692 1 103 107 GLN . 6692 1 104 108 LEU . 6692 1 105 109 SER . 6692 1 106 110 CYS . 6692 1 107 111 SER . 6692 1 108 112 GLU . 6692 1 109 113 ALA . 6692 1 110 114 ASP . 6692 1 111 115 MET . 6692 1 112 116 ARG . 6692 1 113 117 SER . 6692 1 114 118 LEU . 6692 1 115 119 GLY . 6692 1 116 120 LEU . 6692 1 117 121 ALA . 6692 1 118 122 GLU . 6692 1 119 123 SER . 6692 1 120 124 ARG . 6692 1 121 125 GLN . 6692 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 6692 1 . GLU 2 2 6692 1 . ALA 3 3 6692 1 . ASP 4 4 6692 1 . VAL 5 5 6692 1 . THR 6 6 6692 1 . MET 7 7 6692 1 . THR 8 8 6692 1 . GLY 9 9 6692 1 . SER 10 10 6692 1 . ASP 11 11 6692 1 . LEU 12 12 6692 1 . VAL 13 13 6692 1 . SER 14 14 6692 1 . CYS 15 15 6692 1 . CYS 16 16 6692 1 . TYR 17 17 6692 1 . ARG 18 18 6692 1 . SER 19 19 6692 1 . LEU 20 20 6692 1 . ALA 21 21 6692 1 . ALA 22 22 6692 1 . PRO 23 23 6692 1 . ASP 24 24 6692 1 . LEU 25 25 6692 1 . THR 26 26 6692 1 . LEU 27 27 6692 1 . ARG 28 28 6692 1 . ASP 29 29 6692 1 . LEU 30 30 6692 1 . LEU 31 31 6692 1 . ASP 32 32 6692 1 . ILE 33 33 6692 1 . VAL 34 34 6692 1 . GLU 35 35 6692 1 . THR 36 36 6692 1 . SER 37 37 6692 1 . GLN 38 38 6692 1 . ALA 39 39 6692 1 . HIS 40 40 6692 1 . ASN 41 41 6692 1 . ALA 42 42 6692 1 . ARG 43 43 6692 1 . ALA 44 44 6692 1 . GLN 45 45 6692 1 . LEU 46 46 6692 1 . THR 47 47 6692 1 . GLY 48 48 6692 1 . ALA 49 49 6692 1 . LEU 50 50 6692 1 . PHE 51 51 6692 1 . TYR 52 52 6692 1 . SER 53 53 6692 1 . GLN 54 54 6692 1 . GLY 55 55 6692 1 . VAL 56 56 6692 1 . PHE 57 57 6692 1 . PHE 58 58 6692 1 . GLN 59 59 6692 1 . TRP 60 60 6692 1 . LEU 61 61 6692 1 . GLU 62 62 6692 1 . GLY 63 63 6692 1 . HIS 64 64 6692 1 . PRO 65 65 6692 1 . ALA 66 66 6692 1 . ALA 67 67 6692 1 . VAL 68 68 6692 1 . ALA 69 69 6692 1 . GLU 70 70 6692 1 . VAL 71 71 6692 1 . MET 72 72 6692 1 . SER 73 73 6692 1 . HIS 74 74 6692 1 . ILE 75 75 6692 1 . GLN 76 76 6692 1 . ARG 77 77 6692 1 . ASP 78 78 6692 1 . ARG 79 79 6692 1 . ARG 80 80 6692 1 . HIS 81 81 6692 1 . SER 82 82 6692 1 . ASN 83 83 6692 1 . VAL 84 84 6692 1 . GLU 85 85 6692 1 . ILE 86 86 6692 1 . LEU 87 87 6692 1 . ALA 88 88 6692 1 . GLU 89 89 6692 1 . GLU 90 90 6692 1 . SER 91 91 6692 1 . ILE 92 92 6692 1 . ALA 93 93 6692 1 . LYS 94 94 6692 1 . ARG 95 95 6692 1 . ARG 96 96 6692 1 . PHE 97 97 6692 1 . ALA 98 98 6692 1 . GLY 99 99 6692 1 . TRP 100 100 6692 1 . HIS 101 101 6692 1 . MET 102 102 6692 1 . GLN 103 103 6692 1 . LEU 104 104 6692 1 . SER 105 105 6692 1 . CYS 106 106 6692 1 . SER 107 107 6692 1 . GLU 108 108 6692 1 . ALA 109 109 6692 1 . ASP 110 110 6692 1 . MET 111 111 6692 1 . ARG 112 112 6692 1 . SER 113 113 6692 1 . LEU 114 114 6692 1 . GLY 115 115 6692 1 . LEU 116 116 6692 1 . ALA 117 117 6692 1 . GLU 118 118 6692 1 . SER 119 119 6692 1 . ARG 120 120 6692 1 . GLN 121 121 6692 1 stop_ save_ save_FAD _Entity.Sf_category entity _Entity.Sf_framecode FAD _Entity.Entry_ID 6692 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FAD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FAD _Entity.Nonpolymer_comp_label $chem_comp_FAD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FAD . 6692 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6692 _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 $1 . 1063 organism . 'Rhodobacter sphaeroides' 'Rhodobacter sphaeroides' . . Eubacteria 'Not applicable' Rhodobacter sphaeroides 2.4.1 RK1 . . . . . . . . . . . . . . . . . . . 6692 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 6692 _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 $1 . 'recombinant technology' . 'E. coli' . . Escherichia coli BLR(DE3) . . . . . . . . . . . . . . . . . . . . . . 6692 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FAD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FAD _Chem_comp.Entry_ID 6692 _Chem_comp.ID FAD _Chem_comp.Provenance . _Chem_comp.Name 'FLAVIN-ADENINE DINUCLEOTIDE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FAD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FAD _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H33 N9 O15 P2' _Chem_comp.Formula_weight 785.550 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4V _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 9 11:28:56 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 6692 FAD Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6692 FAD Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C SMILES_CANONICAL CACTVS 3.341 6692 FAD Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C SMILES CACTVS 3.341 6692 FAD InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 InChI InChI 1.03 6692 FAD O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C SMILES ACDLabs 10.04 6692 FAD VWWQXMAJTJZDQX-UYBVJOGSSA-N InChIKey InChI 1.03 6692 FAD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 6692 FAD '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6692 FAD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA . PA . . P . . R 0 . . . . no no . . . . 21.838 . 0.805 . 23.170 . -1.648 -0.629 -3.229 1 . 6692 FAD O1A . O1A . . O . . N 0 . . . . no no . . . . 21.303 . -0.519 . 22.722 . -3.035 -1.088 -2.992 2 . 6692 FAD O2A . O2A . . O . . N 0 . . . . no no . . . . 21.242 . 1.938 . 22.745 . -0.678 -1.906 -3.378 3 . 6692 FAD O5B . O5B . . O . . N 0 . . . . no no . . . . 21.519 . 0.682 . 24.644 . -1.595 0.245 -4.580 4 . 6692 FAD C5B . C5B . . C . . N 0 . . . . no no . . . . 21.897 . 1.643 . 25.685 . -2.036 -0.605 -5.640 5 . 6692 FAD C4B . C4B . . C . . R 0 . . . . no no . . . . 20.997 . 1.330 . 26.945 . -2.009 0.169 -6.959 6 . 6692 FAD O4B . O4B . . O . . N 0 . . . . no no . . . . 21.460 . 2.224 . 28.053 . -0.665 0.583 -7.256 7 . 6692 FAD C3B . C3B . . C . . S 0 . . . . no no . . . . 19.460 . 1.622 . 26.806 . -2.476 -0.741 -8.111 8 . 6692 FAD O3B . O3B . . O . . N 0 . . . . no no . . . . 18.671 . 0.579 . 27.290 . -3.639 -0.203 -8.744 9 . 6692 FAD C2B . C2B . . C . . R 0 . . . . no no . . . . 19.298 . 2.973 . 27.574 . -1.277 -0.748 -9.095 10 . 6692 FAD O2B . O2B . . O . . N 0 . . . . no no . . . . 18.004 . 3.122 . 28.103 . -1.728 -0.672 -10.449 11 . 6692 FAD C1B . C1B . . C . . R 0 . . . . no no . . . . 20.276 . 2.783 . 28.699 . -0.518 0.541 -8.692 12 . 6692 FAD N9A . N9A . . N . . N 0 . . . . yes no . . . . 20.801 . 4.020 . 29.267 . 0.895 0.449 -9.063 13 . 6692 FAD C8A . C8A . . C . . N 0 . . . . yes no . . . . 21.154 . 5.153 . 28.575 . 1.889 -0.118 -8.322 14 . 6692 FAD N7A . N7A . . N . . N 0 . . . . yes no . . . . 21.668 . 6.097 . 29.360 . 3.023 -0.024 -8.953 15 . 6692 FAD C5A . C5A . . C . . N 0 . . . . yes no . . . . 21.563 . 5.585 . 30.631 . 2.830 0.606 -10.136 16 . 6692 FAD C6A . C6A . . C . . N 0 . . . . yes no . . . . 21.927 . 6.147 . 31.932 . 3.663 0.979 -11.205 17 . 6692 FAD N6A . N6A . . N . . N 0 . . . . no no . . . . 22.352 . 7.373 . 32.098 . 5.018 0.698 -11.178 18 . 6692 FAD N1A . N1A . . N . . N 0 . . . . yes no . . . . 21.585 . 5.362 . 32.997 . 3.119 1.607 -12.242 19 . 6692 FAD C2A . C2A . . C . . N 0 . . . . yes no . . . . 21.028 . 4.127 . 32.847 . 1.827 1.878 -12.277 20 . 6692 FAD N3A . N3A . . N . . N 0 . . . . yes no . . . . 20.758 . 3.492 . 31.695 . 1.010 1.549 -11.299 21 . 6692 FAD C4A . C4A . . C . . N 0 . . . . yes no . . . . 21.094 . 4.244 . 30.607 . 1.462 0.914 -10.223 22 . 6692 FAD N1 . N1 . . N . . N 0 . . . . no no . . . . 21.113 . -2.231 . 14.334 . -1.933 0.360 8.321 23 . 6692 FAD C2 . C2 . . C . . N 0 . . . . no no . . . . 21.370 . -3.317 . 13.619 . -2.802 1.033 9.070 24 . 6692 FAD O2 . O2 . . O . . N 0 . . . . no no . . . . 22.472 . -3.795 . 13.558 . -3.970 1.043 8.721 25 . 6692 FAD N3 . N3 . . N . . N 0 . . . . no no . . . . 20.335 . -4.062 . 12.992 . -2.474 1.701 10.185 26 . 6692 FAD C4 . C4 . . C . . N 0 . . . . no no . . . . 19.064 . -3.545 . 12.870 . -1.197 1.734 10.634 27 . 6692 FAD O4 . O4 . . O . . N 0 . . . . no no . . . . 18.201 . -4.199 . 12.324 . -0.897 2.340 11.644 28 . 6692 FAD C4X . C4X . . C . . N 0 . . . . no no . . . . 18.842 . -2.220 . 13.431 . -0.184 1.003 9.842 29 . 6692 FAD N5 . N5 . . N . . N 0 . . . . no no . . . . 17.621 . -1.643 . 13.324 . 1.078 0.968 10.185 30 . 6692 FAD C5X . C5X . . C . . N 0 . . . . yes no . . . . 17.401 . -0.507 . 14.054 . 1.969 0.295 9.446 31 . 6692 FAD C6 . C6 . . C . . N 0 . . . . yes no . . . . 16.092 . 0.030 . 14.034 . 3.324 0.270 9.833 32 . 6692 FAD C7 . C7 . . C . . N 0 . . . . yes no . . . . 15.729 . 1.049 . 14.879 . 4.232 -0.412 9.082 33 . 6692 FAD C7M . C7M . . C . . N 0 . . . . no no . . . . 14.319 . 1.587 . 14.859 . 5.679 -0.434 9.502 34 . 6692 FAD C8 . C8 . . C . . N 0 . . . . yes no . . . . 16.666 . 1.547 . 15.852 . 3.841 -1.085 7.930 35 . 6692 FAD C8M . C8M . . C . . N 0 . . . . no no . . . . 16.334 . 2.718 . 16.739 . 4.866 -1.832 7.116 36 . 6692 FAD C9 . C9 . . C . . N 0 . . . . yes no . . . . 17.942 . 0.981 . 15.928 . 2.523 -1.082 7.529 37 . 6692 FAD C9A . C9A . . C . . N 0 . . . . yes no . . . . 18.331 . 0.020 . 14.992 . 1.572 -0.393 8.278 38 . 6692 FAD N10 . N10 . . N . . N 0 . . . . no no . . . . 19.633 . -0.566 . 14.994 . 0.253 -0.382 7.877 39 . 6692 FAD C10 . C10 . . C . . N 0 . . . . no no . . . . 19.892 . -1.653 . 14.271 . -0.649 0.301 8.634 40 . 6692 FAD C1' . C1' . . C . . N 0 . . . . no no . . . . 20.685 . 0.069 . 15.813 . -0.168 -1.093 6.668 41 . 6692 FAD C2' . C2' . . C . . S 0 . . . . no no . . . . 21.054 . -0.797 . 17.045 . -0.070 -0.153 5.464 42 . 6692 FAD O2' . O2' . . O . . N 0 . . . . no no . . . . 19.858 . -1.073 . 17.768 . -0.919 0.977 5.673 43 . 6692 FAD C3' . C3' . . C . . S 0 . . . . no no . . . . 21.986 . 0.046 . 17.903 . -0.511 -0.895 4.201 44 . 6692 FAD O3' . O3' . . O . . N 0 . . . . no no . . . . 23.172 . 0.294 . 17.145 . 0.337 -2.026 3.992 45 . 6692 FAD C4' . C4' . . C . . R 0 . . . . no no . . . . 22.378 . -0.732 . 19.167 . -0.413 0.044 2.997 46 . 6692 FAD O4' . O4' . . O . . N 0 . . . . no no . . . . 21.231 . -1.036 . 19.962 . -1.262 1.174 3.206 47 . 6692 FAD C5' . C5' . . C . . N 0 . . . . no no . . . . 23.375 . 0.117 . 19.918 . -0.854 -0.697 1.734 48 . 6692 FAD O5' . O5' . . O . . N 0 . . . . no no . . . . 23.884 . -0.652 . 21.183 . -0.763 0.179 0.610 49 . 6692 FAD P . P . . P . . R 0 . . . . no no . . . . 24.507 . 0.103 . 22.345 . -1.239 -0.662 -0.677 50 . 6692 FAD O1P . O1P . . O . . N 0 . . . . no no . . . . 24.982 . -0.991 . 23.309 . -0.354 -1.835 -0.853 51 . 6692 FAD O2P . O2P . . O . . N 0 . . . . no no . . . . 25.437 . 1.054 . 21.950 . -2.754 -1.160 -0.462 52 . 6692 FAD O3P . O3P . . O . . N 0 . . . . no no . . . . 23.473 . 0.866 . 23.032 . -1.161 0.270 -1.987 53 . 6692 FAD HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 21.581 . 2.778 . 23.029 . 0.212 -1.564 -3.531 54 . 6692 FAD H51A . H51A . . H . . N 0 . . . . no no . . . . 22.988 . 1.637 . 25.912 . -1.374 -1.468 -5.712 55 . 6692 FAD H52A . H52A . . H . . N 0 . . . . no no . . . . 21.828 . 2.704 . 25.349 . -3.052 -0.942 -5.437 56 . 6692 FAD H4B . H4B . . H . . N 0 . . . . no no . . . . 21.108 . 0.232 . 27.108 . -2.659 1.041 -6.890 57 . 6692 FAD H3B . H3B . . H . . N 0 . . . . no no . . . . 19.108 . 1.700 . 25.750 . -2.674 -1.748 -7.744 58 . 6692 FAD HO3A . HO3A . . H . . N 0 . . . . no no . . . . 17.741 . 0.755 . 27.205 . -3.845 -0.782 -9.490 59 . 6692 FAD H2B . H2B . . H . . N 0 . . . . no no . . . . 19.466 . 3.869 . 26.932 . -0.653 -1.630 -8.944 60 . 6692 FAD HO2A . HO2A . . H . . N 0 . . . . no no . . . . 17.905 . 3.943 . 28.570 . -2.190 -1.501 -10.636 61 . 6692 FAD H1B . H1B . . H . . N 0 . . . . no no . . . . 19.760 . 2.196 . 29.494 . -0.978 1.416 -9.150 62 . 6692 FAD H8A . H8A . . H . . N 0 . . . . no no . . . . 21.035 . 5.292 . 27.487 . 1.754 -0.577 -7.354 63 . 6692 FAD H61A . H61A . . H . . N 0 . . . . no no . . . . 22.605 . 7.764 . 33.004 . 5.582 0.960 -11.922 64 . 6692 FAD H62A . H62A . . H . . N 0 . . . . no no . . . . 21.653 . 7.992 . 31.686 . 5.403 0.239 -10.415 65 . 6692 FAD H2A . H2A . . H . . N 0 . . . . no no . . . . 20.764 . 3.576 . 33.766 . 1.427 2.391 -13.139 66 . 6692 FAD HN3 . HN3 . . H . . N 0 . . . . no no . . . . 20.509 . -4.995 . 12.618 . -3.164 2.169 10.679 67 . 6692 FAD H6 . H6 . . H . . N 0 . . . . no no . . . . 15.330 . -0.358 . 13.337 . 3.641 0.792 10.723 68 . 6692 FAD HM71 . HM71 . . H . . N 0 . . . . no no . . . . 14.024 . 2.414 . 15.545 . 5.853 -1.285 10.162 69 . 6692 FAD HM72 . HM72 . . H . . N 0 . . . . no no . . . . 14.074 . 1.892 . 13.815 . 6.313 -0.523 8.620 70 . 6692 FAD HM73 . HM73 . . H . . N 0 . . . . no no . . . . 13.616 . 0.735 . 15.013 . 5.919 0.488 10.030 71 . 6692 FAD HM81 . HM81 . . H . . N 0 . . . . no no . . . . 17.059 . 3.103 . 17.492 . 5.285 -1.167 6.361 72 . 6692 FAD HM82 . HM82 . . H . . N 0 . . . . no no . . . . 16.034 . 3.569 . 16.084 . 5.662 -2.185 7.772 73 . 6692 FAD HM83 . HM83 . . H . . N 0 . . . . no no . . . . 15.380 . 2.487 . 17.268 . 4.393 -2.684 6.628 74 . 6692 FAD H9 . H9 . . H . . N 0 . . . . no no . . . . 18.639 . 1.291 . 16.723 . 2.228 -1.609 6.634 75 . 6692 FAD H1'1 . H1'1 . . H . . N 0 . . . . no no . . . . 21.585 . 0.310 . 15.201 . 0.478 -1.955 6.508 76 . 6692 FAD H1'2 . H1'2 . . H . . N 0 . . . . no no . . . . 20.396 . 1.103 . 16.114 . -1.198 -1.428 6.784 77 . 6692 FAD H2' . H2' . . H . . N 0 . . . . no no . . . . 21.540 . -1.757 . 16.755 . 0.959 0.182 5.348 78 . 6692 FAD HO2' . HO2' . . H . . N 0 . . . . no no . . . . 20.084 . -1.603 . 18.522 . -1.819 0.637 5.771 79 . 6692 FAD H3' . H3' . . H . . N 0 . . . . no no . . . . 21.479 . 0.996 . 18.193 . -1.541 -1.231 4.317 80 . 6692 FAD HO3' . HO3' . . H . . N 0 . . . . no no . . . . 23.753 . 0.820 . 17.680 . 1.237 -1.686 3.894 81 . 6692 FAD H4' . H4' . . H . . N 0 . . . . no no . . . . 22.834 . -1.714 . 18.902 . 0.616 0.379 2.881 82 . 6692 FAD HO4' . HO4' . . H . . N 0 . . . . no no . . . . 21.473 . -1.517 . 20.744 . -2.162 0.834 3.304 83 . 6692 FAD H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 24.215 . 0.451 . 19.265 . -0.207 -1.560 1.575 84 . 6692 FAD H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 22.960 . 1.119 . 20.176 . -1.884 -1.033 1.850 85 . 6692 FAD HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 25.826 . 1.526 . 22.676 . -3.296 -0.367 -0.351 86 . 6692 FAD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 6692 FAD 2 . SING PA O2A no N 2 . 6692 FAD 3 . SING PA O5B no N 3 . 6692 FAD 4 . SING PA O3P no N 4 . 6692 FAD 5 . SING O2A HOA2 no N 5 . 6692 FAD 6 . SING O5B C5B no N 6 . 6692 FAD 7 . SING C5B C4B no N 7 . 6692 FAD 8 . SING C5B H51A no N 8 . 6692 FAD 9 . SING C5B H52A no N 9 . 6692 FAD 10 . SING C4B O4B no N 10 . 6692 FAD 11 . SING C4B C3B no N 11 . 6692 FAD 12 . SING C4B H4B no N 12 . 6692 FAD 13 . SING O4B C1B no N 13 . 6692 FAD 14 . SING C3B O3B no N 14 . 6692 FAD 15 . SING C3B C2B no N 15 . 6692 FAD 16 . SING C3B H3B no N 16 . 6692 FAD 17 . SING O3B HO3A no N 17 . 6692 FAD 18 . SING C2B O2B no N 18 . 6692 FAD 19 . SING C2B C1B no N 19 . 6692 FAD 20 . SING C2B H2B no N 20 . 6692 FAD 21 . SING O2B HO2A no N 21 . 6692 FAD 22 . SING C1B N9A no N 22 . 6692 FAD 23 . SING C1B H1B no N 23 . 6692 FAD 24 . SING N9A C8A yes N 24 . 6692 FAD 25 . SING N9A C4A yes N 25 . 6692 FAD 26 . DOUB C8A N7A yes N 26 . 6692 FAD 27 . SING C8A H8A no N 27 . 6692 FAD 28 . SING N7A C5A yes N 28 . 6692 FAD 29 . SING C5A C6A yes N 29 . 6692 FAD 30 . DOUB C5A C4A yes N 30 . 6692 FAD 31 . SING C6A N6A no N 31 . 6692 FAD 32 . DOUB C6A N1A yes N 32 . 6692 FAD 33 . SING N6A H61A no N 33 . 6692 FAD 34 . SING N6A H62A no N 34 . 6692 FAD 35 . SING N1A C2A yes N 35 . 6692 FAD 36 . DOUB C2A N3A yes N 36 . 6692 FAD 37 . SING C2A H2A no N 37 . 6692 FAD 38 . SING N3A C4A yes N 38 . 6692 FAD 39 . SING N1 C2 no N 39 . 6692 FAD 40 . DOUB N1 C10 no N 40 . 6692 FAD 41 . DOUB C2 O2 no N 41 . 6692 FAD 42 . SING C2 N3 no N 42 . 6692 FAD 43 . SING N3 C4 no N 43 . 6692 FAD 44 . SING N3 HN3 no N 44 . 6692 FAD 45 . DOUB C4 O4 no N 45 . 6692 FAD 46 . SING C4 C4X no N 46 . 6692 FAD 47 . DOUB C4X N5 no N 47 . 6692 FAD 48 . SING C4X C10 no N 48 . 6692 FAD 49 . SING N5 C5X no N 49 . 6692 FAD 50 . DOUB C5X C6 yes N 50 . 6692 FAD 51 . SING C5X C9A yes N 51 . 6692 FAD 52 . SING C6 C7 yes N 52 . 6692 FAD 53 . SING C6 H6 no N 53 . 6692 FAD 54 . SING C7 C7M no N 54 . 6692 FAD 55 . DOUB C7 C8 yes N 55 . 6692 FAD 56 . SING C7M HM71 no N 56 . 6692 FAD 57 . SING C7M HM72 no N 57 . 6692 FAD 58 . SING C7M HM73 no N 58 . 6692 FAD 59 . SING C8 C8M no N 59 . 6692 FAD 60 . SING C8 C9 yes N 60 . 6692 FAD 61 . SING C8M HM81 no N 61 . 6692 FAD 62 . SING C8M HM82 no N 62 . 6692 FAD 63 . SING C8M HM83 no N 63 . 6692 FAD 64 . DOUB C9 C9A yes N 64 . 6692 FAD 65 . SING C9 H9 no N 65 . 6692 FAD 66 . SING C9A N10 no N 66 . 6692 FAD 67 . SING N10 C10 no N 67 . 6692 FAD 68 . SING N10 C1' no N 68 . 6692 FAD 69 . SING C1' C2' no N 69 . 6692 FAD 70 . SING C1' H1'1 no N 70 . 6692 FAD 71 . SING C1' H1'2 no N 71 . 6692 FAD 72 . SING C2' O2' no N 72 . 6692 FAD 73 . SING C2' C3' no N 73 . 6692 FAD 74 . SING C2' H2' no N 74 . 6692 FAD 75 . SING O2' HO2' no N 75 . 6692 FAD 76 . SING C3' O3' no N 76 . 6692 FAD 77 . SING C3' C4' no N 77 . 6692 FAD 78 . SING C3' H3' no N 78 . 6692 FAD 79 . SING O3' HO3' no N 79 . 6692 FAD 80 . SING C4' O4' no N 80 . 6692 FAD 81 . SING C4' C5' no N 81 . 6692 FAD 82 . SING C4' H4' no N 82 . 6692 FAD 83 . SING O4' HO4' no N 83 . 6692 FAD 84 . SING C5' O5' no N 84 . 6692 FAD 85 . SING C5' H5'1 no N 85 . 6692 FAD 86 . SING C5' H5'2 no N 86 . 6692 FAD 87 . SING O5' P no N 87 . 6692 FAD 88 . DOUB P O1P no N 88 . 6692 FAD 89 . SING P O2P no N 89 . 6692 FAD 90 . SING P O3P no N 90 . 6692 FAD 91 . SING O2P HOP2 no N 91 . 6692 FAD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6692 _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 AppA '[U-13C; U-15N]' . . 1 $1 . protein 1.7 . . mM . . . . 6692 1 2 FAD . . . 2 $FAD . ligand 1.7 . . mM . . . . 6692 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6692 _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 AppA [U-15N] . . 1 $1 . protein 1.7 . . mM . . . . 6692 2 2 FAD . . . 2 $FAD . ligand . . . mM . . . . 6692 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6692 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.1 pH 6692 1 temperature 310 1 K 6692 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6692 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_700MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700MHz_spectrometer _NMR_spectrometer.Entry_ID 6692 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6692 _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 '1H15N HSQC' no 1 $1H15N_HSQC . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6692 1 2 'triple resonance' no 1 $1H15N_HSQC . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6692 1 3 hCCH-COSY no 1 $1H15N_HSQC . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6692 1 4 HcCH-TOCSY no 1 $1H15N_HSQC . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6692 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6692 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N_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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6692 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.0 internal indirect 0.251449530 . . . . . . . . . 6692 1 H 1 water protons . . . . ppm 4.69 internal direct 1.0 . . . . . . . . . 6692 1 N 15 water protons . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 6692 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6692 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H15N HSQC' 2 $sample_2 isotropic 6692 1 2 'triple resonance' 1 $sample_1 isotropic 6692 1 3 hCCH-COSY 1 $sample_1 isotropic 6692 1 4 HcCH-TOCSY 1 $sample_1 isotropic 6692 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU H H 1 8.213 0.007 . 1 . . . . 5 L HN . 6692 1 2 . 1 1 1 1 LEU HA H 1 4.390 0.014 . 1 . . . . 5 L HA . 6692 1 3 . 1 1 1 1 LEU HB2 H 1 1.672 0.007 . 1 . . . . 5 L HB# . 6692 1 4 . 1 1 1 1 LEU HB3 H 1 1.672 0.007 . 1 . . . . 5 L HB# . 6692 1 5 . 1 1 1 1 LEU HG H 1 1.677 0.008 . 1 . . . . 5 L HG . 6692 1 6 . 1 1 1 1 LEU HD11 H 1 0.913 0.006 . 1 . . . . 5 L HD1 . 6692 1 7 . 1 1 1 1 LEU HD12 H 1 0.913 0.006 . 1 . . . . 5 L HD1 . 6692 1 8 . 1 1 1 1 LEU HD13 H 1 0.913 0.006 . 1 . . . . 5 L HD1 . 6692 1 9 . 1 1 1 1 LEU HD21 H 1 0.970 0.006 . 1 . . . . 5 L HD2 . 6692 1 10 . 1 1 1 1 LEU HD22 H 1 0.970 0.006 . 1 . . . . 5 L HD2 . 6692 1 11 . 1 1 1 1 LEU HD23 H 1 0.970 0.006 . 1 . . . . 5 L HD2 . 6692 1 12 . 1 1 1 1 LEU CA C 13 53.103 0.164 . 1 . . . . 5 L CA . 6692 1 13 . 1 1 1 1 LEU CB C 13 39.737 0.151 . 1 . . . . 5 L CB . 6692 1 14 . 1 1 1 1 LEU CG C 13 24.444 0.072 . 1 . . . . 5 L CG . 6692 1 15 . 1 1 1 1 LEU CD1 C 13 20.948 0.015 . 1 . . . . 5 L CD1 . 6692 1 16 . 1 1 1 1 LEU CD2 C 13 22.322 0.028 . 1 . . . . 5 L CD2 . 6692 1 17 . 1 1 1 1 LEU N N 15 121.557 0.058 . 1 . . . . 5 L N . 6692 1 18 . 1 1 2 2 GLU H H 1 8.146 0.007 . 1 . . . . 6 E HN . 6692 1 19 . 1 1 2 2 GLU HA H 1 4.316 0.012 . 1 . . . . 6 E HA . 6692 1 20 . 1 1 2 2 GLU HB2 H 1 1.986 0.008 . 1 . . . . 6 E HB1 . 6692 1 21 . 1 1 2 2 GLU HB3 H 1 2.127 0.015 . 1 . . . . 6 E HB2 . 6692 1 22 . 1 1 2 2 GLU HG2 H 1 2.353 0.001 . 1 . . . . 6 E HG1 . 6692 1 23 . 1 1 2 2 GLU HG3 H 1 2.304 0.024 . 1 . . . . 6 E HG2 . 6692 1 24 . 1 1 2 2 GLU CA C 13 53.984 0.039 . 1 . . . . 6 E CA . 6692 1 25 . 1 1 2 2 GLU CB C 13 27.764 0.044 . 1 . . . . 6 E CB . 6692 1 26 . 1 1 2 2 GLU CG C 13 31.686 0.022 . 1 . . . . 6 E CG . 6692 1 27 . 1 1 2 2 GLU N N 15 120.947 0.048 . 1 . . . . 6 E N . 6692 1 28 . 1 1 3 3 ALA H H 1 8.112 0.009 . 1 . . . . 7 A HN . 6692 1 29 . 1 1 3 3 ALA HA H 1 4.347 0.005 . 1 . . . . 7 A HA . 6692 1 30 . 1 1 3 3 ALA HB1 H 1 1.437 0.018 . 1 . . . . 7 A HB . 6692 1 31 . 1 1 3 3 ALA HB2 H 1 1.437 0.018 . 1 . . . . 7 A HB . 6692 1 32 . 1 1 3 3 ALA HB3 H 1 1.437 0.018 . 1 . . . . 7 A HB . 6692 1 33 . 1 1 3 3 ALA CA C 13 49.993 0.041 . 1 . . . . 7 A CA . 6692 1 34 . 1 1 3 3 ALA CB C 13 16.847 0.078 . 1 . . . . 7 A CB . 6692 1 35 . 1 1 3 3 ALA N N 15 123.901 0.037 . 1 . . . . 7 A N . 6692 1 36 . 1 1 4 4 ASP H H 1 8.258 0.009 . 1 . . . . 8 D HN . 6692 1 37 . 1 1 4 4 ASP HA H 1 4.691 0.004 . 1 . . . . 8 D HA . 6692 1 38 . 1 1 4 4 ASP HB2 H 1 2.695 0.018 . 1 . . . . 8 D HB1 . 6692 1 39 . 1 1 4 4 ASP HB3 H 1 2.792 0.010 . 1 . . . . 8 D HB2 . 6692 1 40 . 1 1 4 4 ASP CA C 13 51.733 0.044 . 1 . . . . 8 D CA . 6692 1 41 . 1 1 4 4 ASP CB C 13 38.677 0.069 . 1 . . . . 8 D CB . 6692 1 42 . 1 1 4 4 ASP N N 15 119.407 0.033 . 1 . . . . 8 D N . 6692 1 43 . 1 1 5 5 VAL H H 1 8.095 0.008 . 1 . . . . 9 V HN . 6692 1 44 . 1 1 5 5 VAL HA H 1 4.252 0.018 . 1 . . . . 9 V HA . 6692 1 45 . 1 1 5 5 VAL HB H 1 2.241 0.016 . 1 . . . . 9 V HB . 6692 1 46 . 1 1 5 5 VAL HG11 H 1 1.003 0.022 . 1 . . . . 9 V HG1 . 6692 1 47 . 1 1 5 5 VAL HG12 H 1 1.003 0.022 . 1 . . . . 9 V HG1 . 6692 1 48 . 1 1 5 5 VAL HG13 H 1 1.003 0.022 . 1 . . . . 9 V HG1 . 6692 1 49 . 1 1 5 5 VAL HG21 H 1 1.010 0.002 . 1 . . . . 9 V HG2 . 6692 1 50 . 1 1 5 5 VAL HG22 H 1 1.010 0.002 . 1 . . . . 9 V HG2 . 6692 1 51 . 1 1 5 5 VAL HG23 H 1 1.010 0.002 . 1 . . . . 9 V HG2 . 6692 1 52 . 1 1 5 5 VAL CA C 13 60.030 0.029 . 1 . . . . 9 V CA . 6692 1 53 . 1 1 5 5 VAL CB C 13 29.855 0.038 . 1 . . . . 9 V CB . 6692 1 54 . 1 1 5 5 VAL CG1 C 13 17.599 0.045 . 1 . . . . 9 V CG1 . 6692 1 55 . 1 1 5 5 VAL CG2 C 13 18.595 0.051 . 1 . . . . 9 V CG2 . 6692 1 56 . 1 1 5 5 VAL N N 15 119.866 0.059 . 1 . . . . 9 V N . 6692 1 57 . 1 1 6 6 THR H H 1 8.300 0.007 . 1 . . . . 10 T HN . 6692 1 58 . 1 1 6 6 THR HA H 1 4.356 0.020 . 1 . . . . 10 T HA . 6692 1 59 . 1 1 6 6 THR HB H 1 4.249 0.093 . 1 . . . . 10 T HB . 6692 1 60 . 1 1 6 6 THR HG21 H 1 1.280 0.021 . 1 . . . . 10 T HG2 . 6692 1 61 . 1 1 6 6 THR HG22 H 1 1.280 0.021 . 1 . . . . 10 T HG2 . 6692 1 62 . 1 1 6 6 THR HG23 H 1 1.280 0.021 . 1 . . . . 10 T HG2 . 6692 1 63 . 1 1 6 6 THR CA C 13 60.035 0.029 . 1 . . . . 10 T CA . 6692 1 64 . 1 1 6 6 THR CB C 13 67.040 0.062 . 1 . . . . 10 T CB . 6692 1 65 . 1 1 6 6 THR CG2 C 13 19.034 0.058 . 1 . . . . 10 T CG2 . 6692 1 66 . 1 1 6 6 THR N N 15 116.626 0.049 . 1 . . . . 10 T N . 6692 1 67 . 1 1 7 7 MET H H 1 8.307 0.007 . 1 . . . . 11 M HN . 6692 1 68 . 1 1 7 7 MET HA H 1 4.595 0.033 . 1 . . . . 11 M HA . 6692 1 69 . 1 1 7 7 MET HB2 H 1 2.117 0.014 . 1 . . . . 11 M HB1 . 6692 1 70 . 1 1 7 7 MET HB3 H 1 2.184 0.021 . 1 . . . . 11 M HB2 . 6692 1 71 . 1 1 7 7 MET HG2 H 1 2.586 0.003 . 1 . . . . 11 M HG1 . 6692 1 72 . 1 1 7 7 MET HG3 H 1 2.671 0.015 . 1 . . . . 11 M HG2 . 6692 1 73 . 1 1 7 7 MET HE1 H 1 2.158 0.021 . 1 . . . . 11 M HE . 6692 1 74 . 1 1 7 7 MET HE2 H 1 2.158 0.021 . 1 . . . . 11 M HE . 6692 1 75 . 1 1 7 7 MET HE3 H 1 2.158 0.021 . 1 . . . . 11 M HE . 6692 1 76 . 1 1 7 7 MET CA C 13 53.100 0.031 . 1 . . . . 11 M CA . 6692 1 77 . 1 1 7 7 MET CB C 13 30.239 0.113 . 1 . . . . 11 M CB . 6692 1 78 . 1 1 7 7 MET CG C 13 29.617 0.122 . 1 . . . . 11 M CG . 6692 1 79 . 1 1 7 7 MET CE C 13 14.530 0.025 . 1 . . . . 11 M CE . 6692 1 80 . 1 1 7 7 MET N N 15 122.250 0.050 . 1 . . . . 11 M N . 6692 1 81 . 1 1 8 8 THR H H 1 8.156 0.007 . 1 . . . . 12 T HN . 6692 1 82 . 1 1 8 8 THR HA H 1 4.432 0.028 . 1 . . . . 12 T HA . 6692 1 83 . 1 1 8 8 THR HB H 1 4.333 0.020 . 1 . . . . 12 T HB . 6692 1 84 . 1 1 8 8 THR HG21 H 1 1.272 0.026 . 1 . . . . 12 T HG2 . 6692 1 85 . 1 1 8 8 THR HG22 H 1 1.272 0.026 . 1 . . . . 12 T HG2 . 6692 1 86 . 1 1 8 8 THR HG23 H 1 1.272 0.026 . 1 . . . . 12 T HG2 . 6692 1 87 . 1 1 8 8 THR CA C 13 59.476 0.037 . 1 . . . . 12 T CA . 6692 1 88 . 1 1 8 8 THR CB C 13 67.321 0.064 . 1 . . . . 12 T CB . 6692 1 89 . 1 1 8 8 THR CG2 C 13 18.969 0.032 . 1 . . . . 12 T CG2 . 6692 1 90 . 1 1 8 8 THR N N 15 114.018 0.063 . 1 . . . . 12 T N . 6692 1 91 . 1 1 9 9 GLY H H 1 8.419 0.010 . 1 . . . . 13 G HN . 6692 1 92 . 1 1 9 9 GLY HA2 H 1 4.122 0.015 . 2 . . . . 13 G HA# . 6692 1 93 . 1 1 9 9 GLY HA3 H 1 4.122 0.015 . 2 . . . . 13 G HA# . 6692 1 94 . 1 1 9 9 GLY CA C 13 42.930 0.043 . 1 . . . . 13 G CA . 6692 1 95 . 1 1 9 9 GLY N N 15 110.899 0.049 . 1 . . . . 13 G N . 6692 1 96 . 1 1 10 10 SER H H 1 8.177 0.009 . 1 . . . . 14 S HN . 6692 1 97 . 1 1 10 10 SER HA H 1 4.589 0.024 . 1 . . . . 14 S HA . 6692 1 98 . 1 1 10 10 SER HB2 H 1 3.917 0.018 . 1 . . . . 14 S HB1 . 6692 1 99 . 1 1 10 10 SER HB3 H 1 3.968 0.013 . 1 . . . . 14 S HB2 . 6692 1 100 . 1 1 10 10 SER CA C 13 55.599 0.066 . 1 . . . . 14 S CA . 6692 1 101 . 1 1 10 10 SER CB C 13 61.469 0.031 . 1 . . . . 14 S CB . 6692 1 102 . 1 1 10 10 SER N N 15 115.182 0.039 . 1 . . . . 14 S N . 6692 1 103 . 1 1 11 11 ASP H H 1 8.327 0.009 . 1 . . . . 15 D HN . 6692 1 104 . 1 1 11 11 ASP HA H 1 4.588 0.004 . 1 . . . . 15 D HA . 6692 1 105 . 1 1 11 11 ASP HB2 H 1 2.645 0.018 . 1 . . . . 15 D HB1 . 6692 1 106 . 1 1 11 11 ASP HB3 H 1 2.732 0.037 . 1 . . . . 15 D HB2 . 6692 1 107 . 1 1 11 11 ASP CA C 13 52.377 0.057 . 1 . . . . 15 D CA . 6692 1 108 . 1 1 11 11 ASP CB C 13 38.699 0.084 . 1 . . . . 15 D CB . 6692 1 109 . 1 1 11 11 ASP N N 15 122.113 0.042 . 1 . . . . 15 D N . 6692 1 110 . 1 1 12 12 LEU H H 1 8.083 0.009 . 1 . . . . 16 L HN . 6692 1 111 . 1 1 12 12 LEU HA H 1 4.785 0.016 . 1 . . . . 16 L HA . 6692 1 112 . 1 1 12 12 LEU HB2 H 1 1.279 0.014 . 1 . . . . 16 L HB1 . 6692 1 113 . 1 1 12 12 LEU HB3 H 1 1.830 0.014 . 1 . . . . 16 L HB2 . 6692 1 114 . 1 1 12 12 LEU HG H 1 1.553 0.006 . 1 . . . . 16 L HG . 6692 1 115 . 1 1 12 12 LEU HD11 H 1 0.763 0.009 . 1 . . . . 16 L HD1 . 6692 1 116 . 1 1 12 12 LEU HD12 H 1 0.763 0.009 . 1 . . . . 16 L HD1 . 6692 1 117 . 1 1 12 12 LEU HD13 H 1 0.763 0.009 . 1 . . . . 16 L HD1 . 6692 1 118 . 1 1 12 12 LEU HD21 H 1 0.788 0.005 . 1 . . . . 16 L HD2 . 6692 1 119 . 1 1 12 12 LEU HD22 H 1 0.788 0.005 . 1 . . . . 16 L HD2 . 6692 1 120 . 1 1 12 12 LEU HD23 H 1 0.788 0.005 . 1 . . . . 16 L HD2 . 6692 1 121 . 1 1 12 12 LEU CA C 13 51.744 0.117 . 1 . . . . 16 L CA . 6692 1 122 . 1 1 12 12 LEU CB C 13 44.044 0.076 . 1 . . . . 16 L CB . 6692 1 123 . 1 1 12 12 LEU CG C 13 23.907 0.109 . 1 . . . . 16 L CG . 6692 1 124 . 1 1 12 12 LEU CD1 C 13 21.131 0.118 . 1 . . . . 16 L CD1 . 6692 1 125 . 1 1 12 12 LEU CD2 C 13 22.741 0.046 . 1 . . . . 16 L CD2 . 6692 1 126 . 1 1 12 12 LEU N N 15 119.757 0.068 . 1 . . . . 16 L N . 6692 1 127 . 1 1 13 13 VAL H H 1 9.105 0.013 . 1 . . . . 17 V HN . 6692 1 128 . 1 1 13 13 VAL HA H 1 5.238 0.015 . 1 . . . . 17 V HA . 6692 1 129 . 1 1 13 13 VAL HB H 1 2.183 0.017 . 1 . . . . 17 V HB . 6692 1 130 . 1 1 13 13 VAL HG11 H 1 0.875 0.013 . 1 . . . . 17 V HG1 . 6692 1 131 . 1 1 13 13 VAL HG12 H 1 0.875 0.013 . 1 . . . . 17 V HG1 . 6692 1 132 . 1 1 13 13 VAL HG13 H 1 0.875 0.013 . 1 . . . . 17 V HG1 . 6692 1 133 . 1 1 13 13 VAL HG21 H 1 0.952 0.015 . 1 . . . . 17 V HG2 . 6692 1 134 . 1 1 13 13 VAL HG22 H 1 0.952 0.015 . 1 . . . . 17 V HG2 . 6692 1 135 . 1 1 13 13 VAL HG23 H 1 0.952 0.015 . 1 . . . . 17 V HG2 . 6692 1 136 . 1 1 13 13 VAL CA C 13 56.468 0.078 . 1 . . . . 17 V CA . 6692 1 137 . 1 1 13 13 VAL CB C 13 33.866 0.068 . 1 . . . . 17 V CB . 6692 1 138 . 1 1 13 13 VAL CG1 C 13 17.052 0.062 . 1 . . . . 17 V CG1 . 6692 1 139 . 1 1 13 13 VAL CG2 C 13 19.147 0.037 . 1 . . . . 17 V CG2 . 6692 1 140 . 1 1 13 13 VAL N N 15 117.949 0.061 . 1 . . . . 17 V N . 6692 1 141 . 1 1 14 14 SER H H 1 9.021 0.010 . 1 . . . . 18 S HN . 6692 1 142 . 1 1 14 14 SER HA H 1 5.704 0.023 . 1 . . . . 18 S HA . 6692 1 143 . 1 1 14 14 SER HB2 H 1 3.712 0.014 . 1 . . . . 18 S HB1 . 6692 1 144 . 1 1 14 14 SER HB3 H 1 3.865 0.010 . 1 . . . . 18 S HB2 . 6692 1 145 . 1 1 14 14 SER CA C 13 52.946 0.050 . 1 . . . . 18 S CA . 6692 1 146 . 1 1 14 14 SER CB C 13 63.774 0.094 . 1 . . . . 18 S CB . 6692 1 147 . 1 1 14 14 SER N N 15 113.632 0.033 . 1 . . . . 18 S N . 6692 1 148 . 1 1 15 15 CYS H H 1 9.411 0.020 . 1 . . . . 19 C HN . 6692 1 149 . 1 1 15 15 CYS HA H 1 5.275 0.023 . 1 . . . . 19 C HA . 6692 1 150 . 1 1 15 15 CYS HB2 H 1 2.665 0.007 . 1 . . . . 19 C HB1 . 6692 1 151 . 1 1 15 15 CYS HB3 H 1 2.955 0.011 . 1 . . . . 19 C HB2 . 6692 1 152 . 1 1 15 15 CYS CA C 13 54.392 0.050 . 1 . . . . 19 C CA . 6692 1 153 . 1 1 15 15 CYS CB C 13 27.350 0.074 . 1 . . . . 19 C CB . 6692 1 154 . 1 1 15 15 CYS N N 15 124.758 0.056 . 1 . . . . 19 C N . 6692 1 155 . 1 1 16 16 CYS H H 1 8.751 0.012 . 1 . . . . 20 C HN . 6692 1 156 . 1 1 16 16 CYS HA H 1 5.892 0.019 . 1 . . . . 20 C HA . 6692 1 157 . 1 1 16 16 CYS HB2 H 1 2.349 0.018 . 1 . . . . 20 C HB# . 6692 1 158 . 1 1 16 16 CYS HB3 H 1 2.349 0.018 . 1 . . . . 20 C HB# . 6692 1 159 . 1 1 16 16 CYS CA C 13 52.506 0.102 . 1 . . . . 20 C CA . 6692 1 160 . 1 1 16 16 CYS CB C 13 27.314 0.082 . 1 . . . . 20 C CB . 6692 1 161 . 1 1 16 16 CYS N N 15 126.331 0.063 . 1 . . . . 20 C N . 6692 1 162 . 1 1 17 17 TYR H H 1 8.759 0.009 . 1 . . . . 21 Y HN . 6692 1 163 . 1 1 17 17 TYR HA H 1 5.467 0.021 . 1 . . . . 21 Y HA . 6692 1 164 . 1 1 17 17 TYR HB2 H 1 2.471 0.014 . 1 . . . . 21 Y HB1 . 6692 1 165 . 1 1 17 17 TYR HB3 H 1 3.053 0.018 . 1 . . . . 21 Y HB2 . 6692 1 166 . 1 1 17 17 TYR HD1 H 1 6.728 0.010 . 1 . . . . 21 Y HD# . 6692 1 167 . 1 1 17 17 TYR HD2 H 1 6.728 0.010 . 1 . . . . 21 Y HD# . 6692 1 168 . 1 1 17 17 TYR HE1 H 1 6.683 0.012 . 1 . . . . 21 Y HE# . 6692 1 169 . 1 1 17 17 TYR HE2 H 1 6.683 0.012 . 1 . . . . 21 Y HE# . 6692 1 170 . 1 1 17 17 TYR CA C 13 53.446 0.066 . 1 . . . . 21 Y CA . 6692 1 171 . 1 1 17 17 TYR CB C 13 40.465 0.172 . 1 . . . . 21 Y CB . 6692 1 172 . 1 1 17 17 TYR N N 15 125.241 0.056 . 1 . . . . 21 Y N . 6692 1 173 . 1 1 18 18 ARG H H 1 8.694 0.010 . 1 . . . . 22 R HN . 6692 1 174 . 1 1 18 18 ARG HA H 1 5.713 0.013 . 1 . . . . 22 R HA . 6692 1 175 . 1 1 18 18 ARG HB2 H 1 1.629 0.012 . 1 . . . . 22 R HB1 . 6692 1 176 . 1 1 18 18 ARG HB3 H 1 1.815 0.016 . 1 . . . . 22 R HB2 . 6692 1 177 . 1 1 18 18 ARG HG2 H 1 1.712 0.008 . 1 . . . . 22 R HG# . 6692 1 178 . 1 1 18 18 ARG HG3 H 1 1.712 0.008 . 1 . . . . 22 R HG# . 6692 1 179 . 1 1 18 18 ARG HD2 H 1 3.224 0.012 . 1 . . . . 22 R HD# . 6692 1 180 . 1 1 18 18 ARG HD3 H 1 3.224 0.012 . 1 . . . . 22 R HD# . 6692 1 181 . 1 1 18 18 ARG HE H 1 7.262 0.008 . 1 . . . . 22 R HE . 6692 1 182 . 1 1 18 18 ARG CA C 13 50.658 0.066 . 1 . . . . 22 R CA . 6692 1 183 . 1 1 18 18 ARG CB C 13 32.101 0.105 . 1 . . . . 22 R CB . 6692 1 184 . 1 1 18 18 ARG CG C 13 24.011 0.092 . 1 . . . . 22 R CG . 6692 1 185 . 1 1 18 18 ARG CD C 13 41.534 0.055 . 1 . . . . 22 R CD . 6692 1 186 . 1 1 18 18 ARG N N 15 117.915 0.051 . 1 . . . . 22 R N . 6692 1 187 . 1 1 18 18 ARG NE N 15 85.426 0.000 . 1 . . . . 22 R NE . 6692 1 188 . 1 1 19 19 SER H H 1 9.670 0.011 . 1 . . . . 23 S HN . 6692 1 189 . 1 1 19 19 SER HA H 1 5.110 0.017 . 1 . . . . 23 S HA . 6692 1 190 . 1 1 19 19 SER HB2 H 1 3.730 0.033 . 1 . . . . 23 S HB1 . 6692 1 191 . 1 1 19 19 SER HB3 H 1 3.827 0.014 . 1 . . . . 23 S HB2 . 6692 1 192 . 1 1 19 19 SER CA C 13 54.763 0.109 . 1 . . . . 23 S CA . 6692 1 193 . 1 1 19 19 SER CB C 13 63.683 0.108 . 1 . . . . 23 S CB . 6692 1 194 . 1 1 19 19 SER N N 15 119.255 0.042 . 1 . . . . 23 S N . 6692 1 195 . 1 1 20 20 LEU H H 1 8.824 0.010 . 1 . . . . 24 L HN . 6692 1 196 . 1 1 20 20 LEU HA H 1 5.106 0.019 . 1 . . . . 24 L HA . 6692 1 197 . 1 1 20 20 LEU HB2 H 1 1.709 0.029 . 1 . . . . 24 L HB# . 6692 1 198 . 1 1 20 20 LEU HB3 H 1 1.709 0.029 . 1 . . . . 24 L HB# . 6692 1 199 . 1 1 20 20 LEU HG H 1 1.742 0.046 . 1 . . . . 24 L HG . 6692 1 200 . 1 1 20 20 LEU HD11 H 1 0.918 0.019 . 1 . . . . 24 L HD1 . 6692 1 201 . 1 1 20 20 LEU HD12 H 1 0.918 0.019 . 1 . . . . 24 L HD1 . 6692 1 202 . 1 1 20 20 LEU HD13 H 1 0.918 0.019 . 1 . . . . 24 L HD1 . 6692 1 203 . 1 1 20 20 LEU HD21 H 1 0.975 0.034 . 1 . . . . 24 L HD2 . 6692 1 204 . 1 1 20 20 LEU HD22 H 1 0.975 0.034 . 1 . . . . 24 L HD2 . 6692 1 205 . 1 1 20 20 LEU HD23 H 1 0.975 0.034 . 1 . . . . 24 L HD2 . 6692 1 206 . 1 1 20 20 LEU CA C 13 50.675 0.078 . 1 . . . . 24 L CA . 6692 1 207 . 1 1 20 20 LEU CB C 13 40.354 0.041 . 1 . . . . 24 L CB . 6692 1 208 . 1 1 20 20 LEU CG C 13 24.096 0.061 . 1 . . . . 24 L CG . 6692 1 209 . 1 1 20 20 LEU CD1 C 13 20.974 0.085 . 1 . . . . 24 L CD1 . 6692 1 210 . 1 1 20 20 LEU CD2 C 13 22.203 0.145 . 1 . . . . 24 L CD2 . 6692 1 211 . 1 1 20 20 LEU N N 15 119.064 0.041 . 1 . . . . 24 L N . 6692 1 212 . 1 1 21 21 ALA H H 1 8.442 0.013 . 1 . . . . 25 A HN . 6692 1 213 . 1 1 21 21 ALA HA H 1 4.668 0.034 . 1 . . . . 25 A HA . 6692 1 214 . 1 1 21 21 ALA HB1 H 1 1.285 0.013 . 1 . . . . 25 A HB . 6692 1 215 . 1 1 21 21 ALA HB2 H 1 1.285 0.013 . 1 . . . . 25 A HB . 6692 1 216 . 1 1 21 21 ALA HB3 H 1 1.285 0.013 . 1 . . . . 25 A HB . 6692 1 217 . 1 1 21 21 ALA CA C 13 50.118 0.131 . 1 . . . . 25 A CA . 6692 1 218 . 1 1 21 21 ALA CB C 13 17.807 0.070 . 1 . . . . 25 A CB . 6692 1 219 . 1 1 21 21 ALA N N 15 127.607 0.063 . 1 . . . . 25 A N . 6692 1 220 . 1 1 22 22 ALA H H 1 8.392 0.010 . 1 . . . . 26 A HN . 6692 1 221 . 1 1 22 22 ALA HA H 1 4.608 0.015 . 1 . . . . 26 A HA . 6692 1 222 . 1 1 22 22 ALA HB1 H 1 1.538 0.012 . 1 . . . . 26 A HB . 6692 1 223 . 1 1 22 22 ALA HB2 H 1 1.538 0.012 . 1 . . . . 26 A HB . 6692 1 224 . 1 1 22 22 ALA HB3 H 1 1.538 0.012 . 1 . . . . 26 A HB . 6692 1 225 . 1 1 22 22 ALA CA C 13 48.317 0.037 . 1 . . . . 26 A CA . 6692 1 226 . 1 1 22 22 ALA CB C 13 14.936 0.041 . 1 . . . . 26 A CB . 6692 1 227 . 1 1 22 22 ALA N N 15 126.786 0.035 . 1 . . . . 26 A N . 6692 1 228 . 1 1 23 23 PRO HA H 1 4.465 0.022 . 1 . . . . 27 P HA . 6692 1 229 . 1 1 23 23 PRO HB2 H 1 2.057 0.033 . 1 . . . . 27 P HB1 . 6692 1 230 . 1 1 23 23 PRO HB3 H 1 2.433 0.021 . 1 . . . . 27 P HB2 . 6692 1 231 . 1 1 23 23 PRO HG2 H 1 2.110 0.004 . 1 . . . . 27 P HG1 . 6692 1 232 . 1 1 23 23 PRO HG3 H 1 2.169 0.004 . 1 . . . . 27 P HG2 . 6692 1 233 . 1 1 23 23 PRO HD2 H 1 3.819 0.085 . 1 . . . . 27 P HD1 . 6692 1 234 . 1 1 23 23 PRO HD3 H 1 3.919 0.063 . 1 . . . . 27 P HD2 . 6692 1 235 . 1 1 23 23 PRO CA C 13 61.758 0.048 . 1 . . . . 27 P CA . 6692 1 236 . 1 1 23 23 PRO CB C 13 29.215 0.068 . 1 . . . . 27 P CB . 6692 1 237 . 1 1 23 23 PRO CG C 13 24.897 0.126 . 1 . . . . 27 P CG . 6692 1 238 . 1 1 23 23 PRO CD C 13 47.975 0.029 . 1 . . . . 27 P CD . 6692 1 239 . 1 1 24 24 ASP H H 1 8.312 0.005 . 1 . . . . 28 D HN . 6692 1 240 . 1 1 24 24 ASP HA H 1 4.666 0.025 . 1 . . . . 28 D HA . 6692 1 241 . 1 1 24 24 ASP HB2 H 1 2.658 0.017 . 1 . . . . 28 D HB1 . 6692 1 242 . 1 1 24 24 ASP HB3 H 1 2.967 0.025 . 1 . . . . 28 D HB2 . 6692 1 243 . 1 1 24 24 ASP CA C 13 49.839 0.099 . 1 . . . . 28 D CA . 6692 1 244 . 1 1 24 24 ASP CB C 13 36.983 0.053 . 1 . . . . 28 D CB . 6692 1 245 . 1 1 24 24 ASP N N 15 115.095 0.045 . 1 . . . . 28 D N . 6692 1 246 . 1 1 25 25 LEU H H 1 7.123 0.008 . 1 . . . . 29 L HN . 6692 1 247 . 1 1 25 25 LEU HA H 1 4.373 0.020 . 1 . . . . 29 L HA . 6692 1 248 . 1 1 25 25 LEU HB2 H 1 1.648 0.013 . 1 . . . . 29 L HB1 . 6692 1 249 . 1 1 25 25 LEU HB3 H 1 1.945 0.005 . 1 . . . . 29 L HB2 . 6692 1 250 . 1 1 25 25 LEU HG H 1 1.254 0.018 . 1 . . . . 29 L HG . 6692 1 251 . 1 1 25 25 LEU HD11 H 1 0.897 0.014 . 1 . . . . 29 L HD1 . 6692 1 252 . 1 1 25 25 LEU HD12 H 1 0.897 0.014 . 1 . . . . 29 L HD1 . 6692 1 253 . 1 1 25 25 LEU HD13 H 1 0.897 0.014 . 1 . . . . 29 L HD1 . 6692 1 254 . 1 1 25 25 LEU CA C 13 53.759 0.102 . 1 . . . . 29 L CA . 6692 1 255 . 1 1 25 25 LEU CB C 13 40.145 0.123 . 1 . . . . 29 L CB . 6692 1 256 . 1 1 25 25 LEU CG C 13 23.263 0.025 . 1 . . . . 29 L CG . 6692 1 257 . 1 1 25 25 LEU CD1 C 13 23.356 0.097 . 1 . . . . 29 L CD1 . 6692 1 258 . 1 1 25 25 LEU CD2 C 13 23.236 0.016 . 1 . . . . 29 L CD2 . 6692 1 259 . 1 1 25 25 LEU N N 15 120.194 0.038 . 1 . . . . 29 L N . 6692 1 260 . 1 1 26 26 THR H H 1 9.298 0.014 . 1 . . . . 30 T HN . 6692 1 261 . 1 1 26 26 THR HA H 1 4.850 0.009 . 1 . . . . 30 T HA . 6692 1 262 . 1 1 26 26 THR HB H 1 4.775 0.018 . 1 . . . . 30 T HB . 6692 1 263 . 1 1 26 26 THR HG21 H 1 1.463 0.004 . 1 . . . . 30 T HG2 . 6692 1 264 . 1 1 26 26 THR HG22 H 1 1.463 0.004 . 1 . . . . 30 T HG2 . 6692 1 265 . 1 1 26 26 THR HG23 H 1 1.463 0.004 . 1 . . . . 30 T HG2 . 6692 1 266 . 1 1 26 26 THR CA C 13 56.998 0.014 . 1 . . . . 30 T CA . 6692 1 267 . 1 1 26 26 THR CB C 13 70.753 0.057 . 1 . . . . 30 T CB . 6692 1 268 . 1 1 26 26 THR CG2 C 13 19.167 0.014 . 1 . . . . 30 T CG2 . 6692 1 269 . 1 1 26 26 THR N N 15 115.908 0.049 . 1 . . . . 30 T N . 6692 1 270 . 1 1 27 27 LEU H H 1 8.856 0.011 . 1 . . . . 31 L HN . 6692 1 271 . 1 1 27 27 LEU HA H 1 4.002 0.029 . 1 . . . . 31 L HA . 6692 1 272 . 1 1 27 27 LEU HB2 H 1 1.522 0.015 . 1 . . . . 31 L HB1 . 6692 1 273 . 1 1 27 27 LEU HB3 H 1 1.850 0.010 . 1 . . . . 31 L HB2 . 6692 1 274 . 1 1 27 27 LEU HG H 1 1.670 0.011 . 1 . . . . 31 L HG . 6692 1 275 . 1 1 27 27 LEU HD11 H 1 0.793 0.009 . 1 . . . . 31 L HD1 . 6692 1 276 . 1 1 27 27 LEU HD12 H 1 0.793 0.009 . 1 . . . . 31 L HD1 . 6692 1 277 . 1 1 27 27 LEU HD13 H 1 0.793 0.009 . 1 . . . . 31 L HD1 . 6692 1 278 . 1 1 27 27 LEU HD21 H 1 1.018 0.009 . 1 . . . . 31 L HD2 . 6692 1 279 . 1 1 27 27 LEU HD22 H 1 1.018 0.009 . 1 . . . . 31 L HD2 . 6692 1 280 . 1 1 27 27 LEU HD23 H 1 1.018 0.009 . 1 . . . . 31 L HD2 . 6692 1 281 . 1 1 27 27 LEU CA C 13 55.463 0.120 . 1 . . . . 31 L CA . 6692 1 282 . 1 1 27 27 LEU CB C 13 38.896 0.113 . 1 . . . . 31 L CB . 6692 1 283 . 1 1 27 27 LEU CG C 13 24.274 0.085 . 1 . . . . 31 L CG . 6692 1 284 . 1 1 27 27 LEU CD1 C 13 20.909 0.075 . 1 . . . . 31 L CD1 . 6692 1 285 . 1 1 27 27 LEU CD2 C 13 22.165 0.069 . 1 . . . . 31 L CD2 . 6692 1 286 . 1 1 27 27 LEU N N 15 121.141 0.030 . 1 . . . . 31 L N . 6692 1 287 . 1 1 28 28 ARG H H 1 8.192 0.011 . 1 . . . . 32 R HN . 6692 1 288 . 1 1 28 28 ARG HA H 1 3.987 0.014 . 1 . . . . 32 R HA . 6692 1 289 . 1 1 28 28 ARG HB2 H 1 1.947 0.023 . 1 . . . . 32 R HB# . 6692 1 290 . 1 1 28 28 ARG HB3 H 1 1.947 0.023 . 1 . . . . 32 R HB# . 6692 1 291 . 1 1 28 28 ARG HG2 H 1 1.659 0.031 . 1 . . . . 32 R HG# . 6692 1 292 . 1 1 28 28 ARG HG3 H 1 1.659 0.031 . 1 . . . . 32 R HG# . 6692 1 293 . 1 1 28 28 ARG HD2 H 1 3.242 0.016 . 1 . . . . 32 R HD# . 6692 1 294 . 1 1 28 28 ARG HD3 H 1 3.242 0.016 . 1 . . . . 32 R HD# . 6692 1 295 . 1 1 28 28 ARG CA C 13 56.130 0.095 . 1 . . . . 32 R CA . 6692 1 296 . 1 1 28 28 ARG CB C 13 27.705 0.105 . 1 . . . . 32 R CB . 6692 1 297 . 1 1 28 28 ARG CG C 13 24.285 0.125 . 1 . . . . 32 R CG . 6692 1 298 . 1 1 28 28 ARG CD C 13 39.308 0.275 . 1 . . . . 32 R CD . 6692 1 299 . 1 1 28 28 ARG N N 15 118.171 0.044 . 1 . . . . 32 R N . 6692 1 300 . 1 1 29 29 ASP H H 1 7.743 0.013 . 1 . . . . 33 D HN . 6692 1 301 . 1 1 29 29 ASP HA H 1 4.571 0.013 . 1 . . . . 33 D HA . 6692 1 302 . 1 1 29 29 ASP HB2 H 1 2.464 0.005 . 1 . . . . 33 D HB1 . 6692 1 303 . 1 1 29 29 ASP HB3 H 1 3.208 0.010 . 1 . . . . 33 D HB2 . 6692 1 304 . 1 1 29 29 ASP CA C 13 55.160 0.052 . 1 . . . . 33 D CA . 6692 1 305 . 1 1 29 29 ASP CB C 13 39.674 0.094 . 1 . . . . 33 D CB . 6692 1 306 . 1 1 29 29 ASP N N 15 118.032 0.024 . 1 . . . . 33 D N . 6692 1 307 . 1 1 30 30 LEU H H 1 7.659 0.012 . 1 . . . . 34 L HN . 6692 1 308 . 1 1 30 30 LEU HA H 1 4.031 0.008 . 1 . . . . 34 L HA . 6692 1 309 . 1 1 30 30 LEU HB2 H 1 1.550 0.018 . 1 . . . . 34 L HB1 . 6692 1 310 . 1 1 30 30 LEU HB3 H 1 1.829 0.010 . 1 . . . . 34 L HB2 . 6692 1 311 . 1 1 30 30 LEU HD11 H 1 0.736 0.007 . 1 . . . . 34 L HD1 . 6692 1 312 . 1 1 30 30 LEU HD12 H 1 0.736 0.007 . 1 . . . . 34 L HD1 . 6692 1 313 . 1 1 30 30 LEU HD13 H 1 0.736 0.007 . 1 . . . . 34 L HD1 . 6692 1 314 . 1 1 30 30 LEU HD21 H 1 0.633 0.009 . 1 . . . . 34 L HD2 . 6692 1 315 . 1 1 30 30 LEU HD22 H 1 0.633 0.009 . 1 . . . . 34 L HD2 . 6692 1 316 . 1 1 30 30 LEU HD23 H 1 0.633 0.009 . 1 . . . . 34 L HD2 . 6692 1 317 . 1 1 30 30 LEU CA C 13 55.355 0.129 . 1 . . . . 34 L CA . 6692 1 318 . 1 1 30 30 LEU CB C 13 39.064 0.140 . 1 . . . . 34 L CB . 6692 1 319 . 1 1 30 30 LEU CG C 13 24.257 0.080 . 1 . . . . 34 L CG . 6692 1 320 . 1 1 30 30 LEU CD1 C 13 22.068 0.041 . 1 . . . . 34 L CD1 . 6692 1 321 . 1 1 30 30 LEU CD2 C 13 22.404 0.083 . 1 . . . . 34 L CD2 . 6692 1 322 . 1 1 30 30 LEU N N 15 117.891 0.064 . 1 . . . . 34 L N . 6692 1 323 . 1 1 31 31 LEU H H 1 8.594 0.016 . 1 . . . . 35 L HN . 6692 1 324 . 1 1 31 31 LEU HA H 1 4.019 0.035 . 1 . . . . 35 L HA . 6692 1 325 . 1 1 31 31 LEU HB2 H 1 1.635 0.017 . 1 . . . . 35 L HB1 . 6692 1 326 . 1 1 31 31 LEU HB3 H 1 1.971 0.005 . 1 . . . . 35 L HB2 . 6692 1 327 . 1 1 31 31 LEU HG H 1 1.895 0.009 . 1 . . . . 35 L HG . 6692 1 328 . 1 1 31 31 LEU HD11 H 1 1.000 0.014 . 1 . . . . 35 L HD1 . 6692 1 329 . 1 1 31 31 LEU HD12 H 1 1.000 0.014 . 1 . . . . 35 L HD1 . 6692 1 330 . 1 1 31 31 LEU HD13 H 1 1.000 0.014 . 1 . . . . 35 L HD1 . 6692 1 331 . 1 1 31 31 LEU HD21 H 1 1.012 0.008 . 1 . . . . 35 L HD2 . 6692 1 332 . 1 1 31 31 LEU HD22 H 1 1.012 0.008 . 1 . . . . 35 L HD2 . 6692 1 333 . 1 1 31 31 LEU HD23 H 1 1.012 0.008 . 1 . . . . 35 L HD2 . 6692 1 334 . 1 1 31 31 LEU CA C 13 55.204 0.121 . 1 . . . . 35 L CA . 6692 1 335 . 1 1 31 31 LEU CB C 13 37.857 0.086 . 1 . . . . 35 L CB . 6692 1 336 . 1 1 31 31 LEU CG C 13 23.961 0.211 . 1 . . . . 35 L CG . 6692 1 337 . 1 1 31 31 LEU CD1 C 13 19.831 0.093 . 1 . . . . 35 L CD1 . 6692 1 338 . 1 1 31 31 LEU CD2 C 13 21.041 0.094 . 1 . . . . 35 L CD2 . 6692 1 339 . 1 1 31 31 LEU N N 15 119.052 0.056 . 1 . . . . 35 L N . 6692 1 340 . 1 1 32 32 ASP H H 1 8.565 0.009 . 1 . . . . 36 D HN . 6692 1 341 . 1 1 32 32 ASP HA H 1 4.451 0.011 . 1 . . . . 36 D HA . 6692 1 342 . 1 1 32 32 ASP HB2 H 1 2.745 0.012 . 1 . . . . 36 D HB1 . 6692 1 343 . 1 1 32 32 ASP HB3 H 1 3.067 0.039 . 1 . . . . 36 D HB2 . 6692 1 344 . 1 1 32 32 ASP CA C 13 55.002 0.096 . 1 . . . . 36 D CA . 6692 1 345 . 1 1 32 32 ASP CB C 13 37.585 0.151 . 1 . . . . 36 D CB . 6692 1 346 . 1 1 32 32 ASP N N 15 121.362 0.044 . 1 . . . . 36 D N . 6692 1 347 . 1 1 33 33 ILE H H 1 7.886 0.011 . 1 . . . . 37 I HN . 6692 1 348 . 1 1 33 33 ILE HA H 1 2.988 0.022 . 1 . . . . 37 I HA . 6692 1 349 . 1 1 33 33 ILE HB H 1 1.820 0.022 . 1 . . . . 37 I HB . 6692 1 350 . 1 1 33 33 ILE HG12 H 1 0.200 0.015 . 1 . . . . 37 I HG11 . 6692 1 351 . 1 1 33 33 ILE HG13 H 1 1.987 0.021 . 1 . . . . 37 I HG12 . 6692 1 352 . 1 1 33 33 ILE HG21 H 1 -0.674 0.020 . 1 . . . . 37 I HG2 . 6692 1 353 . 1 1 33 33 ILE HG22 H 1 -0.674 0.020 . 1 . . . . 37 I HG2 . 6692 1 354 . 1 1 33 33 ILE HG23 H 1 -0.674 0.020 . 1 . . . . 37 I HG2 . 6692 1 355 . 1 1 33 33 ILE HD11 H 1 0.445 0.015 . 1 . . . . 37 I HD1 . 6692 1 356 . 1 1 33 33 ILE HD12 H 1 0.445 0.015 . 1 . . . . 37 I HD1 . 6692 1 357 . 1 1 33 33 ILE HD13 H 1 0.445 0.015 . 1 . . . . 37 I HD1 . 6692 1 358 . 1 1 33 33 ILE CA C 13 63.744 0.053 . 1 . . . . 37 I CA . 6692 1 359 . 1 1 33 33 ILE CB C 13 34.834 0.066 . 1 . . . . 37 I CB . 6692 1 360 . 1 1 33 33 ILE CG1 C 13 25.350 0.089 . 1 . . . . 37 I CG1 . 6692 1 361 . 1 1 33 33 ILE CG2 C 13 12.543 0.050 . 1 . . . . 37 I CG2 . 6692 1 362 . 1 1 33 33 ILE CD1 C 13 11.682 0.035 . 1 . . . . 37 I CD1 . 6692 1 363 . 1 1 33 33 ILE N N 15 121.234 0.051 . 1 . . . . 37 I N . 6692 1 364 . 1 1 34 34 VAL H H 1 8.440 0.009 . 1 . . . . 38 V HN . 6692 1 365 . 1 1 34 34 VAL HA H 1 3.547 0.024 . 1 . . . . 38 V HA . 6692 1 366 . 1 1 34 34 VAL HB H 1 2.380 0.016 . 1 . . . . 38 V HB . 6692 1 367 . 1 1 34 34 VAL HG11 H 1 1.203 0.019 . 1 . . . . 38 V HG1 . 6692 1 368 . 1 1 34 34 VAL HG12 H 1 1.203 0.019 . 1 . . . . 38 V HG1 . 6692 1 369 . 1 1 34 34 VAL HG13 H 1 1.203 0.019 . 1 . . . . 38 V HG1 . 6692 1 370 . 1 1 34 34 VAL CA C 13 65.125 0.061 . 1 . . . . 38 V CA . 6692 1 371 . 1 1 34 34 VAL CB C 13 29.138 0.110 . 1 . . . . 38 V CB . 6692 1 372 . 1 1 34 34 VAL CG1 C 13 21.668 0.079 . 1 . . . . 38 V CG1 . 6692 1 373 . 1 1 34 34 VAL CG2 C 13 19.149 0.000 . 1 . . . . 38 V CG2 . 6692 1 374 . 1 1 34 34 VAL N N 15 122.768 0.038 . 1 . . . . 38 V N . 6692 1 375 . 1 1 35 35 GLU H H 1 8.797 0.008 . 1 . . . . 39 E HN . 6692 1 376 . 1 1 35 35 GLU HA H 1 4.034 0.033 . 1 . . . . 39 E HA . 6692 1 377 . 1 1 35 35 GLU HB2 H 1 2.152 0.009 . 1 . . . . 39 E HB1 . 6692 1 378 . 1 1 35 35 GLU HB3 H 1 2.255 0.009 . 1 . . . . 39 E HB2 . 6692 1 379 . 1 1 35 35 GLU HG2 H 1 2.377 0.006 . 1 . . . . 39 E HG1 . 6692 1 380 . 1 1 35 35 GLU HG3 H 1 2.510 0.003 . 1 . . . . 39 E HG2 . 6692 1 381 . 1 1 35 35 GLU CA C 13 56.979 0.088 . 1 . . . . 39 E CA . 6692 1 382 . 1 1 35 35 GLU CB C 13 26.975 0.115 . 1 . . . . 39 E CB . 6692 1 383 . 1 1 35 35 GLU CG C 13 33.247 0.013 . 1 . . . . 39 E CG . 6692 1 384 . 1 1 35 35 GLU N N 15 120.318 0.031 . 1 . . . . 39 E N . 6692 1 385 . 1 1 36 36 THR H H 1 8.083 0.010 . 1 . . . . 40 T HN . 6692 1 386 . 1 1 36 36 THR HA H 1 4.003 0.018 . 1 . . . . 40 T HA . 6692 1 387 . 1 1 36 36 THR HB H 1 4.022 0.019 . 1 . . . . 40 T HB . 6692 1 388 . 1 1 36 36 THR HG21 H 1 1.273 0.030 . 1 . . . . 40 T HG2 . 6692 1 389 . 1 1 36 36 THR HG22 H 1 1.273 0.030 . 1 . . . . 40 T HG2 . 6692 1 390 . 1 1 36 36 THR HG23 H 1 1.273 0.030 . 1 . . . . 40 T HG2 . 6692 1 391 . 1 1 36 36 THR CA C 13 63.407 0.066 . 1 . . . . 40 T CA . 6692 1 392 . 1 1 36 36 THR CB C 13 66.609 0.042 . 1 . . . . 40 T CB . 6692 1 393 . 1 1 36 36 THR CG2 C 13 18.920 0.053 . 1 . . . . 40 T CG2 . 6692 1 394 . 1 1 36 36 THR N N 15 114.871 0.040 . 1 . . . . 40 T N . 6692 1 395 . 1 1 37 37 SER H H 1 7.794 0.015 . 1 . . . . 41 S HN . 6692 1 396 . 1 1 37 37 SER HA H 1 3.559 0.028 . 1 . . . . 41 S HA . 6692 1 397 . 1 1 37 37 SER HB2 H 1 3.550 0.002 . 1 . . . . 41 S HB# . 6692 1 398 . 1 1 37 37 SER HB3 H 1 3.550 0.002 . 1 . . . . 41 S HB# . 6692 1 399 . 1 1 37 37 SER CA C 13 59.630 0.112 . 1 . . . . 41 S CA . 6692 1 400 . 1 1 37 37 SER CB C 13 59.943 0.000 . 1 . . . . 41 S CB . 6692 1 401 . 1 1 37 37 SER N N 15 117.881 0.064 . 1 . . . . 41 S N . 6692 1 402 . 1 1 38 38 GLN H H 1 8.716 0.019 . 1 . . . . 42 Q HN . 6692 1 403 . 1 1 38 38 GLN HA H 1 3.793 0.024 . 1 . . . . 42 Q HA . 6692 1 404 . 1 1 38 38 GLN HB2 H 1 2.178 0.019 . 1 . . . . 42 Q HB1 . 6692 1 405 . 1 1 38 38 GLN HB3 H 1 2.361 0.024 . 1 . . . . 42 Q HB2 . 6692 1 406 . 1 1 38 38 GLN HG2 H 1 2.659 0.021 . 1 . . . . 42 Q HG# . 6692 1 407 . 1 1 38 38 GLN HG3 H 1 2.659 0.021 . 1 . . . . 42 Q HG# . 6692 1 408 . 1 1 38 38 GLN HE21 H 1 7.043 0.017 . 1 . . . . 42 Q HE21 . 6692 1 409 . 1 1 38 38 GLN HE22 H 1 7.690 0.009 . 1 . . . . 42 Q HE22 . 6692 1 410 . 1 1 38 38 GLN CA C 13 56.779 0.066 . 1 . . . . 42 Q CA . 6692 1 411 . 1 1 38 38 GLN CB C 13 25.894 0.075 . 1 . . . . 42 Q CB . 6692 1 412 . 1 1 38 38 GLN CG C 13 31.730 0.103 . 1 . . . . 42 Q CG . 6692 1 413 . 1 1 38 38 GLN N N 15 120.772 0.069 . 1 . . . . 42 Q N . 6692 1 414 . 1 1 38 38 GLN NE2 N 15 111.174 0.042 . 1 . . . . 42 Q NE2 . 6692 1 415 . 1 1 39 39 ALA H H 1 6.912 0.016 . 1 . . . . 43 A HN . 6692 1 416 . 1 1 39 39 ALA HA H 1 4.259 0.015 . 1 . . . . 43 A HA . 6692 1 417 . 1 1 39 39 ALA HB1 H 1 1.574 0.004 . 1 . . . . 43 A HB . 6692 1 418 . 1 1 39 39 ALA HB2 H 1 1.574 0.004 . 1 . . . . 43 A HB . 6692 1 419 . 1 1 39 39 ALA HB3 H 1 1.574 0.004 . 1 . . . . 43 A HB . 6692 1 420 . 1 1 39 39 ALA CA C 13 52.031 0.032 . 1 . . . . 43 A CA . 6692 1 421 . 1 1 39 39 ALA CB C 13 16.074 0.064 . 1 . . . . 43 A CB . 6692 1 422 . 1 1 39 39 ALA N N 15 119.082 0.061 . 1 . . . . 43 A N . 6692 1 423 . 1 1 40 40 HIS H H 1 8.200 0.020 . 1 . . . . 44 H HN . 6692 1 424 . 1 1 40 40 HIS HA H 1 4.211 0.017 . 1 . . . . 44 H HA . 6692 1 425 . 1 1 40 40 HIS HB2 H 1 3.203 0.016 . 1 . . . . 44 H HB1 . 6692 1 426 . 1 1 40 40 HIS HB3 H 1 3.342 0.023 . 1 . . . . 44 H HB2 . 6692 1 427 . 1 1 40 40 HIS HD1 H 1 11.344 0.080 . 1 . . . . 44 H HD1 . 6692 1 428 . 1 1 40 40 HIS HD2 H 1 7.155 0.007 . 1 . . . . 44 H HD2 . 6692 1 429 . 1 1 40 40 HIS HE1 H 1 7.879 0.008 . 1 . . . . 44 H HE1 . 6692 1 430 . 1 1 40 40 HIS CA C 13 57.485 0.107 . 1 . . . . 44 H CA . 6692 1 431 . 1 1 40 40 HIS CB C 13 27.520 0.332 . 1 . . . . 44 H CB . 6692 1 432 . 1 1 40 40 HIS CE1 C 13 135.048 0.561 . 1 . . . . 44 H CE1 . 6692 1 433 . 1 1 40 40 HIS N N 15 117.493 0.073 . 1 . . . . 44 H N . 6692 1 434 . 1 1 40 40 HIS ND1 N 15 158.145 0.051 . 1 . . . . 44 H ND1 . 6692 1 435 . 1 1 41 41 ASN H H 1 9.083 0.016 . 1 . . . . 45 N HN . 6692 1 436 . 1 1 41 41 ASN HA H 1 4.150 0.013 . 1 . . . . 45 N HA . 6692 1 437 . 1 1 41 41 ASN HB2 H 1 3.278 0.009 . 1 . . . . 45 N HB# . 6692 1 438 . 1 1 41 41 ASN HB3 H 1 3.278 0.009 . 1 . . . . 45 N HB# . 6692 1 439 . 1 1 41 41 ASN HD21 H 1 6.968 0.000 . 1 . . . . 45 N HD21 . 6692 1 440 . 1 1 41 41 ASN HD22 H 1 7.432 0.000 . 1 . . . . 45 N HD22 . 6692 1 441 . 1 1 41 41 ASN CA C 13 53.423 0.056 . 1 . . . . 45 N CA . 6692 1 442 . 1 1 41 41 ASN CB C 13 32.148 0.064 . 1 . . . . 45 N CB . 6692 1 443 . 1 1 41 41 ASN N N 15 117.962 0.048 . 1 . . . . 45 N N . 6692 1 444 . 1 1 41 41 ASN ND2 N 15 110.700 0.000 . 1 . . . . 45 N ND2 . 6692 1 445 . 1 1 42 42 ALA H H 1 7.278 0.010 . 1 . . . . 46 A HN . 6692 1 446 . 1 1 42 42 ALA HA H 1 4.324 0.020 . 1 . . . . 46 A HA . 6692 1 447 . 1 1 42 42 ALA HB1 H 1 1.617 0.022 . 1 . . . . 46 A HB . 6692 1 448 . 1 1 42 42 ALA HB2 H 1 1.617 0.022 . 1 . . . . 46 A HB . 6692 1 449 . 1 1 42 42 ALA HB3 H 1 1.617 0.022 . 1 . . . . 46 A HB . 6692 1 450 . 1 1 42 42 ALA CA C 13 52.457 0.097 . 1 . . . . 46 A CA . 6692 1 451 . 1 1 42 42 ALA CB C 13 15.607 0.094 . 1 . . . . 46 A CB . 6692 1 452 . 1 1 42 42 ALA N N 15 120.036 0.029 . 1 . . . . 46 A N . 6692 1 453 . 1 1 43 43 ARG H H 1 7.174 0.008 . 1 . . . . 47 R HN . 6692 1 454 . 1 1 43 43 ARG HA H 1 4.148 0.009 . 1 . . . . 47 R HA . 6692 1 455 . 1 1 43 43 ARG HB2 H 1 1.923 0.025 . 1 . . . . 47 R HB# . 6692 1 456 . 1 1 43 43 ARG HB3 H 1 1.923 0.025 . 1 . . . . 47 R HB# . 6692 1 457 . 1 1 43 43 ARG HG2 H 1 1.694 0.026 . 1 . . . . 47 R HG# . 6692 1 458 . 1 1 43 43 ARG HG3 H 1 1.694 0.026 . 1 . . . . 47 R HG# . 6692 1 459 . 1 1 43 43 ARG HD2 H 1 3.253 0.031 . 1 . . . . 47 R HD# . 6692 1 460 . 1 1 43 43 ARG HD3 H 1 3.253 0.031 . 1 . . . . 47 R HD# . 6692 1 461 . 1 1 43 43 ARG CA C 13 56.144 0.060 . 1 . . . . 47 R CA . 6692 1 462 . 1 1 43 43 ARG CB C 13 27.629 0.066 . 1 . . . . 47 R CB . 6692 1 463 . 1 1 43 43 ARG CG C 13 24.498 0.149 . 1 . . . . 47 R CG . 6692 1 464 . 1 1 43 43 ARG CD C 13 40.754 0.021 . 1 . . . . 47 R CD . 6692 1 465 . 1 1 43 43 ARG N N 15 118.368 0.024 . 1 . . . . 47 R N . 6692 1 466 . 1 1 44 44 ALA H H 1 8.162 0.010 . 1 . . . . 48 A HN . 6692 1 467 . 1 1 44 44 ALA HA H 1 4.351 0.015 . 1 . . . . 48 A HA . 6692 1 468 . 1 1 44 44 ALA HB1 H 1 1.127 0.018 . 1 . . . . 48 A HB . 6692 1 469 . 1 1 44 44 ALA HB2 H 1 1.127 0.018 . 1 . . . . 48 A HB . 6692 1 470 . 1 1 44 44 ALA HB3 H 1 1.127 0.018 . 1 . . . . 48 A HB . 6692 1 471 . 1 1 44 44 ALA CA C 13 49.139 0.080 . 1 . . . . 48 A CA . 6692 1 472 . 1 1 44 44 ALA CB C 13 16.469 0.034 . 1 . . . . 48 A CB . 6692 1 473 . 1 1 44 44 ALA N N 15 119.451 0.043 . 1 . . . . 48 A N . 6692 1 474 . 1 1 45 45 GLN H H 1 7.548 0.007 . 1 . . . . 49 Q HN . 6692 1 475 . 1 1 45 45 GLN HA H 1 3.990 0.016 . 1 . . . . 49 Q HA . 6692 1 476 . 1 1 45 45 GLN HB2 H 1 2.196 0.012 . 1 . . . . 49 Q HB1 . 6692 1 477 . 1 1 45 45 GLN HB3 H 1 2.447 0.005 . 1 . . . . 49 Q HB2 . 6692 1 478 . 1 1 45 45 GLN HG2 H 1 2.330 0.023 . 1 . . . . 49 Q HG# . 6692 1 479 . 1 1 45 45 GLN HG3 H 1 2.330 0.023 . 1 . . . . 49 Q HG# . 6692 1 480 . 1 1 45 45 GLN HE21 H 1 6.844 0.015 . 1 . . . . 49 Q HE21 . 6692 1 481 . 1 1 45 45 GLN HE22 H 1 7.565 0.004 . 1 . . . . 49 Q HE22 . 6692 1 482 . 1 1 45 45 GLN CA C 13 54.151 0.101 . 1 . . . . 49 Q CA . 6692 1 483 . 1 1 45 45 GLN CB C 13 23.110 0.072 . 1 . . . . 49 Q CB . 6692 1 484 . 1 1 45 45 GLN CG C 13 31.609 0.071 . 1 . . . . 49 Q CG . 6692 1 485 . 1 1 45 45 GLN N N 15 113.686 0.021 . 1 . . . . 49 Q N . 6692 1 486 . 1 1 45 45 GLN NE2 N 15 112.177 0.022 . 1 . . . . 49 Q NE2 . 6692 1 487 . 1 1 46 46 LEU H H 1 8.992 0.008 . 1 . . . . 50 L HN . 6692 1 488 . 1 1 46 46 LEU HA H 1 5.588 0.010 . 1 . . . . 50 L HA . 6692 1 489 . 1 1 46 46 LEU HB2 H 1 1.608 0.037 . 1 . . . . 50 L HB# . 6692 1 490 . 1 1 46 46 LEU HB3 H 1 1.608 0.037 . 1 . . . . 50 L HB# . 6692 1 491 . 1 1 46 46 LEU HG H 1 1.646 0.021 . 1 . . . . 50 L HG . 6692 1 492 . 1 1 46 46 LEU HD11 H 1 0.920 0.004 . 1 . . . . 50 L HD1 . 6692 1 493 . 1 1 46 46 LEU HD12 H 1 0.920 0.004 . 1 . . . . 50 L HD1 . 6692 1 494 . 1 1 46 46 LEU HD13 H 1 0.920 0.004 . 1 . . . . 50 L HD1 . 6692 1 495 . 1 1 46 46 LEU HD21 H 1 0.962 0.012 . 1 . . . . 50 L HD2 . 6692 1 496 . 1 1 46 46 LEU HD22 H 1 0.962 0.012 . 1 . . . . 50 L HD2 . 6692 1 497 . 1 1 46 46 LEU HD23 H 1 0.962 0.012 . 1 . . . . 50 L HD2 . 6692 1 498 . 1 1 46 46 LEU CA C 13 50.849 0.061 . 1 . . . . 50 L CA . 6692 1 499 . 1 1 46 46 LEU CB C 13 40.874 0.135 . 1 . . . . 50 L CB . 6692 1 500 . 1 1 46 46 LEU CG C 13 24.475 0.092 . 1 . . . . 50 L CG . 6692 1 501 . 1 1 46 46 LEU CD1 C 13 20.956 0.010 . 1 . . . . 50 L CD1 . 6692 1 502 . 1 1 46 46 LEU CD2 C 13 22.225 0.070 . 1 . . . . 50 L CD2 . 6692 1 503 . 1 1 46 46 LEU N N 15 122.128 0.034 . 1 . . . . 50 L N . 6692 1 504 . 1 1 47 47 THR H H 1 8.772 0.009 . 1 . . . . 51 T HN . 6692 1 505 . 1 1 47 47 THR HA H 1 4.824 0.018 . 1 . . . . 51 T HA . 6692 1 506 . 1 1 47 47 THR HB H 1 4.793 0.043 . 1 . . . . 51 T HB . 6692 1 507 . 1 1 47 47 THR HG21 H 1 1.178 0.012 . 1 . . . . 51 T HG2 . 6692 1 508 . 1 1 47 47 THR HG22 H 1 1.178 0.012 . 1 . . . . 51 T HG2 . 6692 1 509 . 1 1 47 47 THR HG23 H 1 1.178 0.012 . 1 . . . . 51 T HG2 . 6692 1 510 . 1 1 47 47 THR CA C 13 56.955 0.024 . 1 . . . . 51 T CA . 6692 1 511 . 1 1 47 47 THR CB C 13 69.212 0.081 . 1 . . . . 51 T CB . 6692 1 512 . 1 1 47 47 THR CG2 C 13 20.460 0.043 . 1 . . . . 51 T CG2 . 6692 1 513 . 1 1 47 47 THR N N 15 112.970 0.026 . 1 . . . . 51 T N . 6692 1 514 . 1 1 48 48 GLY H H 1 9.075 0.008 . 1 . . . . 52 G HN . 6692 1 515 . 1 1 48 48 GLY HA2 H 1 5.387 0.014 . 1 . . . . 52 G HA# . 6692 1 516 . 1 1 48 48 GLY HA3 H 1 5.387 0.014 . 1 . . . . 52 G HA# . 6692 1 517 . 1 1 48 48 GLY CA C 13 41.703 0.056 . 1 . . . . 52 G CA . 6692 1 518 . 1 1 48 48 GLY N N 15 127.010 0.160 . 1 . . . . 52 G N . 6692 1 519 . 1 1 49 49 ALA H H 1 7.968 0.013 . 1 . . . . 53 A HN . 6692 1 520 . 1 1 49 49 ALA HA H 1 4.180 0.013 . 1 . . . . 53 A HA . 6692 1 521 . 1 1 49 49 ALA HB1 H 1 0.611 0.018 . 1 . . . . 53 A HB . 6692 1 522 . 1 1 49 49 ALA HB2 H 1 0.611 0.018 . 1 . . . . 53 A HB . 6692 1 523 . 1 1 49 49 ALA HB3 H 1 0.611 0.018 . 1 . . . . 53 A HB . 6692 1 524 . 1 1 49 49 ALA CA C 13 48.280 0.052 . 1 . . . . 53 A CA . 6692 1 525 . 1 1 49 49 ALA CB C 13 20.102 0.031 . 1 . . . . 53 A CB . 6692 1 526 . 1 1 49 49 ALA N N 15 119.556 0.044 . 1 . . . . 53 A N . 6692 1 527 . 1 1 50 50 LEU H H 1 7.771 0.014 . 1 . . . . 54 L HN . 6692 1 528 . 1 1 50 50 LEU HA H 1 5.270 0.022 . 1 . . . . 54 L HA . 6692 1 529 . 1 1 50 50 LEU HB2 H 1 1.500 0.028 . 1 . . . . 54 L HB# . 6692 1 530 . 1 1 50 50 LEU HB3 H 1 1.500 0.028 . 1 . . . . 54 L HB# . 6692 1 531 . 1 1 50 50 LEU HG H 1 1.644 0.012 . 1 . . . . 54 L HG . 6692 1 532 . 1 1 50 50 LEU HD11 H 1 0.920 0.008 . 1 . . . . 54 L HD1 . 6692 1 533 . 1 1 50 50 LEU HD12 H 1 0.920 0.008 . 1 . . . . 54 L HD1 . 6692 1 534 . 1 1 50 50 LEU HD13 H 1 0.920 0.008 . 1 . . . . 54 L HD1 . 6692 1 535 . 1 1 50 50 LEU CA C 13 50.734 0.117 . 1 . . . . 54 L CA . 6692 1 536 . 1 1 50 50 LEU N N 15 123.239 0.039 . 1 . . . . 54 L N . 6692 1 537 . 1 1 51 51 PHE H H 1 10.043 0.016 . 1 . . . . 55 F HN . 6692 1 538 . 1 1 51 51 PHE HA H 1 5.770 0.099 . 1 . . . . 55 F HA . 6692 1 539 . 1 1 51 51 PHE HB2 H 1 3.047 0.076 . 1 . . . . 55 F HB# . 6692 1 540 . 1 1 51 51 PHE HB3 H 1 3.047 0.076 . 1 . . . . 55 F HB# . 6692 1 541 . 1 1 51 51 PHE HD1 H 1 7.350 0.011 . 1 . . . . 55 F HD# . 6692 1 542 . 1 1 51 51 PHE HD2 H 1 7.350 0.011 . 1 . . . . 55 F HD# . 6692 1 543 . 1 1 51 51 PHE HE1 H 1 7.201 0.011 . 1 . . . . 55 F HE# . 6692 1 544 . 1 1 51 51 PHE HE2 H 1 7.201 0.011 . 1 . . . . 55 F HE# . 6692 1 545 . 1 1 51 51 PHE HZ H 1 6.871 0.010 . 1 . . . . 55 F HZ . 6692 1 546 . 1 1 51 51 PHE CA C 13 52.369 0.000 . 1 . . . . 55 F CA . 6692 1 547 . 1 1 51 51 PHE N N 15 125.728 0.069 . 1 . . . . 55 F N . 6692 1 548 . 1 1 52 52 TYR H H 1 8.181 0.016 . 1 . . . . 56 Y HN . 6692 1 549 . 1 1 52 52 TYR HA H 1 5.539 0.013 . 1 . . . . 56 Y HA . 6692 1 550 . 1 1 52 52 TYR HB2 H 1 2.847 0.007 . 1 . . . . 56 Y HB1 . 6692 1 551 . 1 1 52 52 TYR HB3 H 1 2.951 0.012 . 1 . . . . 56 Y HB2 . 6692 1 552 . 1 1 52 52 TYR HD1 H 1 6.542 0.012 . 1 . . . . 56 Y HD# . 6692 1 553 . 1 1 52 52 TYR HD2 H 1 6.542 0.012 . 1 . . . . 56 Y HD# . 6692 1 554 . 1 1 52 52 TYR HE1 H 1 6.397 0.012 . 1 . . . . 56 Y HE# . 6692 1 555 . 1 1 52 52 TYR HE2 H 1 6.397 0.012 . 1 . . . . 56 Y HE# . 6692 1 556 . 1 1 52 52 TYR CA C 13 53.742 0.080 . 1 . . . . 56 Y CA . 6692 1 557 . 1 1 52 52 TYR CB C 13 38.672 0.052 . 1 . . . . 56 Y CB . 6692 1 558 . 1 1 52 52 TYR CD1 C 13 130.566 0.056 . 1 . . . . 56 Y CD# . 6692 1 559 . 1 1 52 52 TYR CD2 C 13 130.566 0.056 . 1 . . . . 56 Y CD# . 6692 1 560 . 1 1 52 52 TYR CE1 C 13 114.298 0.023 . 1 . . . . 56 Y CE# . 6692 1 561 . 1 1 52 52 TYR CE2 C 13 114.298 0.023 . 1 . . . . 56 Y CE# . 6692 1 562 . 1 1 52 52 TYR N N 15 121.452 0.051 . 1 . . . . 56 Y N . 6692 1 563 . 1 1 53 53 SER H H 1 8.550 0.007 . 1 . . . . 57 S HN . 6692 1 564 . 1 1 53 53 SER HA H 1 4.567 0.030 . 1 . . . . 57 S HA . 6692 1 565 . 1 1 53 53 SER HB2 H 1 3.677 0.010 . 1 . . . . 57 S HB# . 6692 1 566 . 1 1 53 53 SER HB3 H 1 3.677 0.010 . 1 . . . . 57 S HB# . 6692 1 567 . 1 1 53 53 SER CA C 13 54.120 0.000 . 1 . . . . 57 S CA . 6692 1 568 . 1 1 53 53 SER CB C 13 62.043 0.058 . 1 . . . . 57 S CB . 6692 1 569 . 1 1 53 53 SER N N 15 120.676 0.068 . 1 . . . . 57 S N . 6692 1 570 . 1 1 54 54 GLN H H 1 9.273 0.012 . 1 . . . . 58 Q HN . 6692 1 571 . 1 1 54 54 GLN HA H 1 3.847 0.020 . 1 . . . . 58 Q HA . 6692 1 572 . 1 1 54 54 GLN HB2 H 1 2.081 0.010 . 1 . . . . 58 Q HB1 . 6692 1 573 . 1 1 54 54 GLN HB3 H 1 2.238 0.008 . 1 . . . . 58 Q HB2 . 6692 1 574 . 1 1 54 54 GLN HG2 H 1 2.405 0.010 . 1 . . . . 58 Q HG# . 6692 1 575 . 1 1 54 54 GLN HG3 H 1 2.405 0.010 . 1 . . . . 58 Q HG# . 6692 1 576 . 1 1 54 54 GLN HE21 H 1 6.870 0.012 . 1 . . . . 58 Q HE21 . 6692 1 577 . 1 1 54 54 GLN HE22 H 1 7.528 0.015 . 1 . . . . 58 Q HE22 . 6692 1 578 . 1 1 54 54 GLN CA C 13 54.236 0.058 . 1 . . . . 58 Q CA . 6692 1 579 . 1 1 54 54 GLN CB C 13 24.676 0.070 . 1 . . . . 58 Q CB . 6692 1 580 . 1 1 54 54 GLN CG C 13 31.179 0.047 . 1 . . . . 58 Q CG . 6692 1 581 . 1 1 54 54 GLN N N 15 123.473 0.046 . 1 . . . . 58 Q N . 6692 1 582 . 1 1 54 54 GLN NE2 N 15 111.988 0.016 . 1 . . . . 58 Q NE2 . 6692 1 583 . 1 1 55 55 GLY H H 1 6.489 0.010 . 1 . . . . 59 G HN . 6692 1 584 . 1 1 55 55 GLY HA2 H 1 3.508 0.016 . 1 . . . . 59 G HA1 . 6692 1 585 . 1 1 55 55 GLY HA3 H 1 4.271 0.024 . 1 . . . . 59 G HA2 . 6692 1 586 . 1 1 55 55 GLY CA C 13 42.945 0.070 . 1 . . . . 59 G CA . 6692 1 587 . 1 1 55 55 GLY N N 15 124.205 0.146 . 1 . . . . 59 G N . 6692 1 588 . 1 1 56 56 VAL H H 1 7.752 0.012 . 1 . . . . 60 V HN . 6692 1 589 . 1 1 56 56 VAL HA H 1 4.840 0.013 . 1 . . . . 60 V HA . 6692 1 590 . 1 1 56 56 VAL HB H 1 2.138 0.023 . 1 . . . . 60 V HB . 6692 1 591 . 1 1 56 56 VAL HG11 H 1 0.933 0.014 . 1 . . . . 60 V HG1 . 6692 1 592 . 1 1 56 56 VAL HG12 H 1 0.933 0.014 . 1 . . . . 60 V HG1 . 6692 1 593 . 1 1 56 56 VAL HG13 H 1 0.933 0.014 . 1 . . . . 60 V HG1 . 6692 1 594 . 1 1 56 56 VAL CA C 13 58.443 0.076 . 1 . . . . 60 V CA . 6692 1 595 . 1 1 56 56 VAL CB C 13 32.396 0.050 . 1 . . . . 60 V CB . 6692 1 596 . 1 1 56 56 VAL CG1 C 13 18.998 0.024 . 1 . . . . 60 V CG1 . 6692 1 597 . 1 1 56 56 VAL N N 15 123.535 0.051 . 1 . . . . 60 V N . 6692 1 598 . 1 1 57 57 PHE H H 1 8.747 0.013 . 1 . . . . 61 F HN . 6692 1 599 . 1 1 57 57 PHE HA H 1 5.999 0.015 . 1 . . . . 61 F HA . 6692 1 600 . 1 1 57 57 PHE HB2 H 1 2.906 0.008 . 1 . . . . 61 F HB# . 6692 1 601 . 1 1 57 57 PHE HB3 H 1 2.906 0.008 . 1 . . . . 61 F HB# . 6692 1 602 . 1 1 57 57 PHE HD1 H 1 7.711 0.010 . 1 . . . . 61 F HD# . 6692 1 603 . 1 1 57 57 PHE HD2 H 1 7.711 0.010 . 1 . . . . 61 F HD# . 6692 1 604 . 1 1 57 57 PHE HE1 H 1 7.273 0.009 . 1 . . . . 61 F HE# . 6692 1 605 . 1 1 57 57 PHE HE2 H 1 7.273 0.009 . 1 . . . . 61 F HE# . 6692 1 606 . 1 1 57 57 PHE HZ H 1 6.934 0.016 . 1 . . . . 61 F HZ . 6692 1 607 . 1 1 57 57 PHE CA C 13 54.228 0.077 . 1 . . . . 61 F CA . 6692 1 608 . 1 1 57 57 PHE CB C 13 37.741 0.105 . 1 . . . . 61 F CB . 6692 1 609 . 1 1 57 57 PHE N N 15 122.802 0.038 . 1 . . . . 61 F N . 6692 1 610 . 1 1 58 58 PHE H H 1 8.963 0.015 . 1 . . . . 62 F HN . 6692 1 611 . 1 1 58 58 PHE HA H 1 5.285 0.019 . 1 . . . . 62 F HA . 6692 1 612 . 1 1 58 58 PHE HB2 H 1 2.964 0.023 . 1 . . . . 62 F HB# . 6692 1 613 . 1 1 58 58 PHE HB3 H 1 2.964 0.023 . 1 . . . . 62 F HB# . 6692 1 614 . 1 1 58 58 PHE HD1 H 1 6.970 0.012 . 1 . . . . 62 F HD# . 6692 1 615 . 1 1 58 58 PHE HD2 H 1 6.970 0.012 . 1 . . . . 62 F HD# . 6692 1 616 . 1 1 58 58 PHE HE1 H 1 7.066 0.011 . 1 . . . . 62 F HE# . 6692 1 617 . 1 1 58 58 PHE HE2 H 1 7.066 0.011 . 1 . . . . 62 F HE# . 6692 1 618 . 1 1 58 58 PHE HZ H 1 7.125 0.011 . 1 . . . . 62 F HZ . 6692 1 619 . 1 1 58 58 PHE CA C 13 54.316 0.051 . 1 . . . . 62 F CA . 6692 1 620 . 1 1 58 58 PHE CB C 13 41.178 0.114 . 1 . . . . 62 F CB . 6692 1 621 . 1 1 58 58 PHE N N 15 120.513 0.044 . 1 . . . . 62 F N . 6692 1 622 . 1 1 59 59 GLN H H 1 8.498 0.010 . 1 . . . . 63 Q HN . 6692 1 623 . 1 1 59 59 GLN HA H 1 5.527 0.012 . 1 . . . . 63 Q HA . 6692 1 624 . 1 1 59 59 GLN HE21 H 1 7.073 0.008 . 1 . . . . 63 Q HE21 . 6692 1 625 . 1 1 59 59 GLN HE22 H 1 7.900 0.006 . 1 . . . . 63 Q HE22 . 6692 1 626 . 1 1 59 59 GLN N N 15 125.103 0.035 . 1 . . . . 63 Q N . 6692 1 627 . 1 1 59 59 GLN NE2 N 15 113.342 0.054 . 1 . . . . 63 Q NE2 . 6692 1 628 . 1 1 60 60 TRP H H 1 8.695 0.013 . 1 . . . . 64 W HN . 6692 1 629 . 1 1 60 60 TRP HA H 1 5.408 0.009 . 1 . . . . 64 W HA . 6692 1 630 . 1 1 60 60 TRP HB2 H 1 3.003 0.019 . 1 . . . . 64 W HB# . 6692 1 631 . 1 1 60 60 TRP HB3 H 1 3.003 0.019 . 1 . . . . 64 W HB# . 6692 1 632 . 1 1 60 60 TRP HD1 H 1 6.853 0.014 . 1 . . . . 64 W HD1 . 6692 1 633 . 1 1 60 60 TRP HE1 H 1 10.650 0.029 . 1 . . . . 64 W HE1 . 6692 1 634 . 1 1 60 60 TRP HE3 H 1 7.800 0.010 . 1 . . . . 64 W HE3 . 6692 1 635 . 1 1 60 60 TRP HZ2 H 1 7.141 0.012 . 1 . . . . 64 W HZ2 . 6692 1 636 . 1 1 60 60 TRP HZ3 H 1 7.091 0.011 . 1 . . . . 64 W HZ3 . 6692 1 637 . 1 1 60 60 TRP HH2 H 1 7.497 0.011 . 1 . . . . 64 W HH2 . 6692 1 638 . 1 1 60 60 TRP CA C 13 54.547 0.046 . 1 . . . . 64 W CA . 6692 1 639 . 1 1 60 60 TRP CB C 13 27.477 0.072 . 1 . . . . 64 W CB . 6692 1 640 . 1 1 60 60 TRP CE3 C 13 118.389 0.058 . 1 . . . . 64 W CE3 . 6692 1 641 . 1 1 60 60 TRP N N 15 124.541 0.092 . 1 . . . . 64 W N . 6692 1 642 . 1 1 60 60 TRP NE1 N 15 108.661 0.028 . 1 . . . . 64 W NE1 . 6692 1 643 . 1 1 61 61 LEU H H 1 9.573 0.029 . 1 . . . . 65 L HN . 6692 1 644 . 1 1 61 61 LEU HA H 1 5.312 0.027 . 1 . . . . 65 L HA . 6692 1 645 . 1 1 61 61 LEU HB2 H 1 1.630 0.007 . 1 . . . . 65 L HB1 . 6692 1 646 . 1 1 61 61 LEU HB3 H 1 1.754 0.017 . 1 . . . . 65 L HB2 . 6692 1 647 . 1 1 61 61 LEU HG H 1 1.781 0.019 . 1 . . . . 65 L HG . 6692 1 648 . 1 1 61 61 LEU HD11 H 1 0.952 0.015 . 1 . . . . 65 L HD1 . 6692 1 649 . 1 1 61 61 LEU HD12 H 1 0.952 0.015 . 1 . . . . 65 L HD1 . 6692 1 650 . 1 1 61 61 LEU HD13 H 1 0.952 0.015 . 1 . . . . 65 L HD1 . 6692 1 651 . 1 1 61 61 LEU HD21 H 1 0.987 0.010 . 1 . . . . 65 L HD2 . 6692 1 652 . 1 1 61 61 LEU HD22 H 1 0.987 0.010 . 1 . . . . 65 L HD2 . 6692 1 653 . 1 1 61 61 LEU HD23 H 1 0.987 0.010 . 1 . . . . 65 L HD2 . 6692 1 654 . 1 1 61 61 LEU CA C 13 52.317 0.107 . 1 . . . . 65 L CA . 6692 1 655 . 1 1 61 61 LEU CB C 13 44.999 0.096 . 1 . . . . 65 L CB . 6692 1 656 . 1 1 61 61 LEU CG C 13 25.420 0.070 . 1 . . . . 65 L CG . 6692 1 657 . 1 1 61 61 LEU CD1 C 13 22.457 0.016 . 1 . . . . 65 L CD1 . 6692 1 658 . 1 1 61 61 LEU CD2 C 13 23.510 0.141 . 1 . . . . 65 L CD2 . 6692 1 659 . 1 1 61 61 LEU N N 15 127.410 0.050 . 1 . . . . 65 L N . 6692 1 660 . 1 1 62 62 GLU H H 1 8.905 0.016 . 1 . . . . 66 E HN . 6692 1 661 . 1 1 62 62 GLU HA H 1 5.865 0.016 . 1 . . . . 66 E HA . 6692 1 662 . 1 1 62 62 GLU HB2 H 1 2.023 0.013 . 1 . . . . 66 E HB1 . 6692 1 663 . 1 1 62 62 GLU HB3 H 1 2.461 0.016 . 1 . . . . 66 E HB2 . 6692 1 664 . 1 1 62 62 GLU HG2 H 1 2.444 0.009 . 1 . . . . 66 E HG# . 6692 1 665 . 1 1 62 62 GLU HG3 H 1 2.444 0.009 . 1 . . . . 66 E HG# . 6692 1 666 . 1 1 62 62 GLU CA C 13 50.941 0.063 . 1 . . . . 66 E CA . 6692 1 667 . 1 1 62 62 GLU CB C 13 30.400 0.097 . 1 . . . . 66 E CB . 6692 1 668 . 1 1 62 62 GLU CG C 13 33.658 0.070 . 1 . . . . 66 E CG . 6692 1 669 . 1 1 62 62 GLU N N 15 117.936 0.049 . 1 . . . . 66 E N . 6692 1 670 . 1 1 63 63 GLY H H 1 8.583 0.012 . 1 . . . . 67 G HN . 6692 1 671 . 1 1 63 63 GLY HA2 H 1 4.582 0.011 . 1 . . . . 67 G HA1 . 6692 1 672 . 1 1 63 63 GLY HA3 H 1 3.998 0.010 . 1 . . . . 67 G HA2 . 6692 1 673 . 1 1 63 63 GLY CA C 13 42.463 0.043 . 1 . . . . 67 G CA . 6692 1 674 . 1 1 63 63 GLY N N 15 126.478 0.022 . 1 . . . . 67 G N . 6692 1 675 . 1 1 64 64 HIS H H 1 9.438 0.015 . 1 . . . . 68 H HN . 6692 1 676 . 1 1 64 64 HIS HA H 1 5.133 0.010 . 1 . . . . 68 H HA . 6692 1 677 . 1 1 64 64 HIS HB2 H 1 3.195 0.011 . 1 . . . . 68 H HB1 . 6692 1 678 . 1 1 64 64 HIS HB3 H 1 3.388 0.006 . 1 . . . . 68 H HB2 . 6692 1 679 . 1 1 64 64 HIS HD2 H 1 7.412 0.008 . 1 . . . . 68 H HD2 . 6692 1 680 . 1 1 64 64 HIS HE1 H 1 7.991 0.015 . 1 . . . . 68 H HE1 . 6692 1 681 . 1 1 64 64 HIS CA C 13 53.364 0.044 . 1 . . . . 68 H CA . 6692 1 682 . 1 1 64 64 HIS CB C 13 28.461 0.140 . 1 . . . . 68 H CB . 6692 1 683 . 1 1 64 64 HIS CE1 C 13 136.413 0.000 . 1 . . . . 68 H CE1 . 6692 1 684 . 1 1 64 64 HIS N N 15 123.604 0.057 . 1 . . . . 68 H N . 6692 1 685 . 1 1 65 65 PRO HA H 1 4.114 0.021 . 1 . . . . 69 P HA . 6692 1 686 . 1 1 65 65 PRO HB2 H 1 2.026 0.010 . 1 . . . . 69 P HB1 . 6692 1 687 . 1 1 65 65 PRO HB3 H 1 2.314 0.014 . 1 . . . . 69 P HB2 . 6692 1 688 . 1 1 65 65 PRO HG2 H 1 1.994 0.032 . 1 . . . . 69 P HG# . 6692 1 689 . 1 1 65 65 PRO HG3 H 1 1.994 0.032 . 1 . . . . 69 P HG# . 6692 1 690 . 1 1 65 65 PRO HD2 H 1 2.788 0.022 . 1 . . . . 69 P HD1 . 6692 1 691 . 1 1 65 65 PRO HD3 H 1 3.411 0.012 . 1 . . . . 69 P HD2 . 6692 1 692 . 1 1 65 65 PRO CA C 13 63.308 0.048 . 1 . . . . 69 P CA . 6692 1 693 . 1 1 65 65 PRO CB C 13 29.116 0.115 . 1 . . . . 69 P CB . 6692 1 694 . 1 1 65 65 PRO CG C 13 24.858 0.092 . 1 . . . . 69 P CG . 6692 1 695 . 1 1 65 65 PRO CD C 13 47.717 0.068 . 1 . . . . 69 P CD . 6692 1 696 . 1 1 66 66 ALA H H 1 10.275 0.044 . 1 . . . . 70 A HN . 6692 1 697 . 1 1 66 66 ALA HA H 1 4.325 0.016 . 1 . . . . 70 A HA . 6692 1 698 . 1 1 66 66 ALA HB1 H 1 1.634 0.016 . 1 . . . . 70 A HB . 6692 1 699 . 1 1 66 66 ALA HB2 H 1 1.634 0.016 . 1 . . . . 70 A HB . 6692 1 700 . 1 1 66 66 ALA HB3 H 1 1.634 0.016 . 1 . . . . 70 A HB . 6692 1 701 . 1 1 66 66 ALA CA C 13 52.615 0.080 . 1 . . . . 70 A CA . 6692 1 702 . 1 1 66 66 ALA CB C 13 15.554 0.082 . 1 . . . . 70 A CB . 6692 1 703 . 1 1 66 66 ALA N N 15 122.422 0.047 . 1 . . . . 70 A N . 6692 1 704 . 1 1 67 67 ALA H H 1 7.408 0.007 . 1 . . . . 71 A HN . 6692 1 705 . 1 1 67 67 ALA HA H 1 4.415 0.016 . 1 . . . . 71 A HA . 6692 1 706 . 1 1 67 67 ALA HB1 H 1 1.758 0.014 . 1 . . . . 71 A HB . 6692 1 707 . 1 1 67 67 ALA HB2 H 1 1.758 0.014 . 1 . . . . 71 A HB . 6692 1 708 . 1 1 67 67 ALA HB3 H 1 1.758 0.014 . 1 . . . . 71 A HB . 6692 1 709 . 1 1 67 67 ALA CA C 13 51.998 0.078 . 1 . . . . 71 A CA . 6692 1 710 . 1 1 67 67 ALA CB C 13 16.501 0.065 . 1 . . . . 71 A CB . 6692 1 711 . 1 1 67 67 ALA N N 15 122.142 0.029 . 1 . . . . 71 A N . 6692 1 712 . 1 1 68 68 VAL H H 1 8.350 0.014 . 1 . . . . 72 V HN . 6692 1 713 . 1 1 68 68 VAL HA H 1 3.444 0.022 . 1 . . . . 72 V HA . 6692 1 714 . 1 1 68 68 VAL HB H 1 1.834 0.020 . 1 . . . . 72 V HB . 6692 1 715 . 1 1 68 68 VAL HG11 H 1 0.799 0.018 . 1 . . . . 72 V HG1 . 6692 1 716 . 1 1 68 68 VAL HG12 H 1 0.799 0.018 . 1 . . . . 72 V HG1 . 6692 1 717 . 1 1 68 68 VAL HG13 H 1 0.799 0.018 . 1 . . . . 72 V HG1 . 6692 1 718 . 1 1 68 68 VAL HG21 H 1 0.743 0.011 . 1 . . . . 72 V HG2 . 6692 1 719 . 1 1 68 68 VAL HG22 H 1 0.743 0.011 . 1 . . . . 72 V HG2 . 6692 1 720 . 1 1 68 68 VAL HG23 H 1 0.743 0.011 . 1 . . . . 72 V HG2 . 6692 1 721 . 1 1 68 68 VAL CA C 13 63.901 0.071 . 1 . . . . 72 V CA . 6692 1 722 . 1 1 68 68 VAL CB C 13 29.340 0.058 . 1 . . . . 72 V CB . 6692 1 723 . 1 1 68 68 VAL CG1 C 13 18.779 0.049 . 1 . . . . 72 V CG1 . 6692 1 724 . 1 1 68 68 VAL CG2 C 13 20.463 0.044 . 1 . . . . 72 V CG2 . 6692 1 725 . 1 1 68 68 VAL N N 15 120.524 0.034 . 1 . . . . 72 V N . 6692 1 726 . 1 1 69 69 ALA H H 1 8.255 0.012 . 1 . . . . 73 A HN . 6692 1 727 . 1 1 69 69 ALA HA H 1 4.010 0.017 . 1 . . . . 73 A HA . 6692 1 728 . 1 1 69 69 ALA HB1 H 1 1.488 0.015 . 1 . . . . 73 A HB . 6692 1 729 . 1 1 69 69 ALA HB2 H 1 1.488 0.015 . 1 . . . . 73 A HB . 6692 1 730 . 1 1 69 69 ALA HB3 H 1 1.488 0.015 . 1 . . . . 73 A HB . 6692 1 731 . 1 1 69 69 ALA CA C 13 52.598 0.054 . 1 . . . . 73 A CA . 6692 1 732 . 1 1 69 69 ALA CB C 13 15.416 0.046 . 1 . . . . 73 A CB . 6692 1 733 . 1 1 69 69 ALA N N 15 120.562 0.021 . 1 . . . . 73 A N . 6692 1 734 . 1 1 70 70 GLU H H 1 7.733 0.011 . 1 . . . . 74 E HN . 6692 1 735 . 1 1 70 70 GLU HA H 1 3.957 0.011 . 1 . . . . 74 E HA . 6692 1 736 . 1 1 70 70 GLU HB2 H 1 2.132 0.017 . 1 . . . . 74 E HB1 . 6692 1 737 . 1 1 70 70 GLU HB3 H 1 2.246 0.003 . 1 . . . . 74 E HB2 . 6692 1 738 . 1 1 70 70 GLU HG2 H 1 2.050 0.003 . 1 . . . . 74 E HG1 . 6692 1 739 . 1 1 70 70 GLU HG3 H 1 2.324 0.003 . 1 . . . . 74 E HG2 . 6692 1 740 . 1 1 70 70 GLU CA C 13 56.942 0.048 . 1 . . . . 74 E CA . 6692 1 741 . 1 1 70 70 GLU CB C 13 26.974 0.044 . 1 . . . . 74 E CB . 6692 1 742 . 1 1 70 70 GLU CG C 13 32.276 0.082 . 1 . . . . 74 E CG . 6692 1 743 . 1 1 70 70 GLU N N 15 118.034 0.028 . 1 . . . . 74 E N . 6692 1 744 . 1 1 71 71 VAL H H 1 7.657 0.013 . 1 . . . . 75 V HN . 6692 1 745 . 1 1 71 71 VAL HA H 1 3.681 0.015 . 1 . . . . 75 V HA . 6692 1 746 . 1 1 71 71 VAL HB H 1 2.023 0.028 . 1 . . . . 75 V HB . 6692 1 747 . 1 1 71 71 VAL HG11 H 1 0.944 0.017 . 1 . . . . 75 V HG1 . 6692 1 748 . 1 1 71 71 VAL HG12 H 1 0.944 0.017 . 1 . . . . 75 V HG1 . 6692 1 749 . 1 1 71 71 VAL HG13 H 1 0.944 0.017 . 1 . . . . 75 V HG1 . 6692 1 750 . 1 1 71 71 VAL HG21 H 1 0.862 0.030 . 1 . . . . 75 V HG2 . 6692 1 751 . 1 1 71 71 VAL HG22 H 1 0.862 0.030 . 1 . . . . 75 V HG2 . 6692 1 752 . 1 1 71 71 VAL HG23 H 1 0.862 0.030 . 1 . . . . 75 V HG2 . 6692 1 753 . 1 1 71 71 VAL CA C 13 63.248 0.174 . 1 . . . . 75 V CA . 6692 1 754 . 1 1 71 71 VAL CB C 13 28.528 0.086 . 1 . . . . 75 V CB . 6692 1 755 . 1 1 71 71 VAL CG1 C 13 19.097 0.068 . 1 . . . . 75 V CG1 . 6692 1 756 . 1 1 71 71 VAL CG2 C 13 20.654 0.059 . 1 . . . . 75 V CG2 . 6692 1 757 . 1 1 71 71 VAL N N 15 119.401 0.042 . 1 . . . . 75 V N . 6692 1 758 . 1 1 72 72 MET H H 1 8.490 0.015 . 1 . . . . 76 M HN . 6692 1 759 . 1 1 72 72 MET HA H 1 4.352 0.012 . 1 . . . . 76 M HA . 6692 1 760 . 1 1 72 72 MET HB2 H 1 1.762 0.027 . 1 . . . . 76 M HB1 . 6692 1 761 . 1 1 72 72 MET HB3 H 1 2.087 0.018 . 1 . . . . 76 M HB2 . 6692 1 762 . 1 1 72 72 MET HG2 H 1 2.363 0.013 . 1 . . . . 76 M HG1 . 6692 1 763 . 1 1 72 72 MET HG3 H 1 2.587 0.006 . 1 . . . . 76 M HG2 . 6692 1 764 . 1 1 72 72 MET HE1 H 1 1.370 0.016 . 1 . . . . 76 M HE . 6692 1 765 . 1 1 72 72 MET HE2 H 1 1.370 0.016 . 1 . . . . 76 M HE . 6692 1 766 . 1 1 72 72 MET HE3 H 1 1.370 0.016 . 1 . . . . 76 M HE . 6692 1 767 . 1 1 72 72 MET CA C 13 53.413 0.076 . 1 . . . . 76 M CA . 6692 1 768 . 1 1 72 72 MET CB C 13 26.471 0.059 . 1 . . . . 76 M CB . 6692 1 769 . 1 1 72 72 MET CG C 13 31.128 0.021 . 1 . . . . 76 M CG . 6692 1 770 . 1 1 72 72 MET CE C 13 11.374 0.033 . 1 . . . . 76 M CE . 6692 1 771 . 1 1 72 72 MET N N 15 121.180 0.035 . 1 . . . . 76 M N . 6692 1 772 . 1 1 73 73 SER H H 1 7.864 0.017 . 1 . . . . 77 S HN . 6692 1 773 . 1 1 73 73 SER HA H 1 4.123 0.022 . 1 . . . . 77 S HA . 6692 1 774 . 1 1 73 73 SER HB2 H 1 3.893 0.030 . 1 . . . . 77 S HB# . 6692 1 775 . 1 1 73 73 SER HB3 H 1 3.893 0.030 . 1 . . . . 77 S HB# . 6692 1 776 . 1 1 73 73 SER CA C 13 58.981 0.051 . 1 . . . . 77 S CA . 6692 1 777 . 1 1 73 73 SER CB C 13 59.865 0.111 . 1 . . . . 77 S CB . 6692 1 778 . 1 1 73 73 SER N N 15 115.643 0.028 . 1 . . . . 77 S N . 6692 1 779 . 1 1 74 74 HIS H H 1 7.155 0.005 . 1 . . . . 78 H HN . 6692 1 780 . 1 1 74 74 HIS HA H 1 4.264 0.023 . 1 . . . . 78 H HA . 6692 1 781 . 1 1 74 74 HIS HB2 H 1 3.230 0.008 . 1 . . . . 78 H HB1 . 6692 1 782 . 1 1 74 74 HIS HB3 H 1 3.286 0.000 . 1 . . . . 78 H HB2 . 6692 1 783 . 1 1 74 74 HIS HD2 H 1 6.468 0.010 . 1 . . . . 78 H HD2 . 6692 1 784 . 1 1 74 74 HIS HE1 H 1 7.177 0.015 . 1 . . . . 78 H HE1 . 6692 1 785 . 1 1 74 74 HIS CA C 13 54.868 0.034 . 1 . . . . 78 H CA . 6692 1 786 . 1 1 74 74 HIS CB C 13 26.112 0.033 . 1 . . . . 78 H CB . 6692 1 787 . 1 1 74 74 HIS CE1 C 13 134.496 0.523 . 1 . . . . 78 H CE1 . 6692 1 788 . 1 1 74 74 HIS N N 15 119.360 0.035 . 1 . . . . 78 H N . 6692 1 789 . 1 1 75 75 ILE H H 1 8.559 0.016 . 1 . . . . 79 I HN . 6692 1 790 . 1 1 75 75 ILE HA H 1 3.607 0.029 . 1 . . . . 79 I HA . 6692 1 791 . 1 1 75 75 ILE HB H 1 1.486 0.017 . 1 . . . . 79 I HB . 6692 1 792 . 1 1 75 75 ILE HG12 H 1 -0.909 0.017 . 1 . . . . 79 I HG11 . 6692 1 793 . 1 1 75 75 ILE HG13 H 1 1.130 0.024 . 1 . . . . 79 I HG12 . 6692 1 794 . 1 1 75 75 ILE HG21 H 1 0.094 0.016 . 1 . . . . 79 I HG2 . 6692 1 795 . 1 1 75 75 ILE HG22 H 1 0.094 0.016 . 1 . . . . 79 I HG2 . 6692 1 796 . 1 1 75 75 ILE HG23 H 1 0.094 0.016 . 1 . . . . 79 I HG2 . 6692 1 797 . 1 1 75 75 ILE HD11 H 1 0.161 0.012 . 1 . . . . 79 I HD1 . 6692 1 798 . 1 1 75 75 ILE HD12 H 1 0.161 0.012 . 1 . . . . 79 I HD1 . 6692 1 799 . 1 1 75 75 ILE HD13 H 1 0.161 0.012 . 1 . . . . 79 I HD1 . 6692 1 800 . 1 1 75 75 ILE CA C 13 62.298 0.053 . 1 . . . . 79 I CA . 6692 1 801 . 1 1 75 75 ILE CB C 13 35.540 0.052 . 1 . . . . 79 I CB . 6692 1 802 . 1 1 75 75 ILE CG1 C 13 25.966 0.070 . 1 . . . . 79 I CG1 . 6692 1 803 . 1 1 75 75 ILE CG2 C 13 14.694 0.062 . 1 . . . . 79 I CG2 . 6692 1 804 . 1 1 75 75 ILE CD1 C 13 11.940 0.025 . 1 . . . . 79 I CD1 . 6692 1 805 . 1 1 75 75 ILE N N 15 122.967 0.047 . 1 . . . . 79 I N . 6692 1 806 . 1 1 76 76 GLN H H 1 8.429 0.023 . 1 . . . . 80 Q HN . 6692 1 807 . 1 1 76 76 GLN HA H 1 3.710 0.021 . 1 . . . . 80 Q HA . 6692 1 808 . 1 1 76 76 GLN HB2 H 1 1.994 0.008 . 1 . . . . 80 Q HB1 . 6692 1 809 . 1 1 76 76 GLN HB3 H 1 2.061 0.008 . 1 . . . . 80 Q HB2 . 6692 1 810 . 1 1 76 76 GLN HG2 H 1 2.048 0.007 . 1 . . . . 80 Q HG1 . 6692 1 811 . 1 1 76 76 GLN HG3 H 1 2.328 0.011 . 1 . . . . 80 Q HG2 . 6692 1 812 . 1 1 76 76 GLN HE21 H 1 6.646 0.009 . 1 . . . . 80 Q HE21 . 6692 1 813 . 1 1 76 76 GLN HE22 H 1 6.824 0.022 . 1 . . . . 80 Q HE22 . 6692 1 814 . 1 1 76 76 GLN CA C 13 56.692 0.024 . 1 . . . . 80 Q CA . 6692 1 815 . 1 1 76 76 GLN CB C 13 26.233 0.102 . 1 . . . . 80 Q CB . 6692 1 816 . 1 1 76 76 GLN CG C 13 32.338 0.079 . 1 . . . . 80 Q CG . 6692 1 817 . 1 1 76 76 GLN N N 15 117.823 0.059 . 1 . . . . 80 Q N . 6692 1 818 . 1 1 76 76 GLN NE2 N 15 108.604 0.048 . 1 . . . . 80 Q NE2 . 6692 1 819 . 1 1 77 77 ARG H H 1 7.028 0.008 . 1 . . . . 81 R HN . 6692 1 820 . 1 1 77 77 ARG HA H 1 4.548 0.038 . 1 . . . . 81 R HA . 6692 1 821 . 1 1 77 77 ARG HB2 H 1 1.832 0.013 . 1 . . . . 81 R HB1 . 6692 1 822 . 1 1 77 77 ARG HB3 H 1 1.971 0.013 . 1 . . . . 81 R HB2 . 6692 1 823 . 1 1 77 77 ARG HG2 H 1 1.723 0.021 . 1 . . . . 81 R HG# . 6692 1 824 . 1 1 77 77 ARG HG3 H 1 1.723 0.021 . 1 . . . . 81 R HG# . 6692 1 825 . 1 1 77 77 ARG HD2 H 1 3.241 0.015 . 1 . . . . 81 R HD# . 6692 1 826 . 1 1 77 77 ARG HD3 H 1 3.241 0.015 . 1 . . . . 81 R HD# . 6692 1 827 . 1 1 77 77 ARG CA C 13 52.633 0.115 . 1 . . . . 81 R CA . 6692 1 828 . 1 1 77 77 ARG CB C 13 28.318 0.097 . 1 . . . . 81 R CB . 6692 1 829 . 1 1 77 77 ARG CG C 13 24.441 0.002 . 1 . . . . 81 R CG . 6692 1 830 . 1 1 77 77 ARG CD C 13 40.749 0.005 . 1 . . . . 81 R CD . 6692 1 831 . 1 1 77 77 ARG N N 15 114.864 0.017 . 1 . . . . 81 R N . 6692 1 832 . 1 1 78 78 ASP H H 1 7.328 0.013 . 1 . . . . 82 D HN . 6692 1 833 . 1 1 78 78 ASP HA H 1 4.490 0.023 . 1 . . . . 82 D HA . 6692 1 834 . 1 1 78 78 ASP HB2 H 1 2.684 0.011 . 1 . . . . 82 D HB1 . 6692 1 835 . 1 1 78 78 ASP HB3 H 1 2.894 0.050 . 1 . . . . 82 D HB2 . 6692 1 836 . 1 1 78 78 ASP CA C 13 52.390 0.079 . 1 . . . . 82 D CA . 6692 1 837 . 1 1 78 78 ASP CB C 13 40.440 0.110 . 1 . . . . 82 D CB . 6692 1 838 . 1 1 78 78 ASP N N 15 124.611 0.054 . 1 . . . . 82 D N . 6692 1 839 . 1 1 79 79 ARG H H 1 8.669 0.038 . 1 . . . . 83 R HN . 6692 1 840 . 1 1 79 79 ARG HA H 1 4.628 0.028 . 1 . . . . 83 R HA . 6692 1 841 . 1 1 79 79 ARG HB2 H 1 2.070 0.008 . 1 . . . . 83 R HB1 . 6692 1 842 . 1 1 79 79 ARG HB3 H 1 2.143 0.018 . 1 . . . . 83 R HB2 . 6692 1 843 . 1 1 79 79 ARG HG2 H 1 1.923 0.014 . 1 . . . . 83 R HG# . 6692 1 844 . 1 1 79 79 ARG HG3 H 1 1.923 0.014 . 1 . . . . 83 R HG# . 6692 1 845 . 1 1 79 79 ARG HD2 H 1 3.277 0.036 . 1 . . . . 83 R HD# . 6692 1 846 . 1 1 79 79 ARG HD3 H 1 3.277 0.036 . 1 . . . . 83 R HD# . 6692 1 847 . 1 1 79 79 ARG CA C 13 54.791 0.073 . 1 . . . . 83 R CA . 6692 1 848 . 1 1 79 79 ARG CB C 13 26.830 0.094 . 1 . . . . 83 R CB . 6692 1 849 . 1 1 79 79 ARG CG C 13 24.292 0.085 . 1 . . . . 83 R CG . 6692 1 850 . 1 1 79 79 ARG CD C 13 40.408 0.107 . 1 . . . . 83 R CD . 6692 1 851 . 1 1 79 79 ARG N N 15 124.872 0.045 . 1 . . . . 83 R N . 6692 1 852 . 1 1 80 80 ARG H H 1 9.602 0.005 . 1 . . . . 84 R HN . 6692 1 853 . 1 1 80 80 ARG HA H 1 4.193 0.024 . 1 . . . . 84 R HA . 6692 1 854 . 1 1 80 80 ARG HB2 H 1 2.097 0.010 . 1 . . . . 84 R HB# . 6692 1 855 . 1 1 80 80 ARG HB3 H 1 2.097 0.010 . 1 . . . . 84 R HB# . 6692 1 856 . 1 1 80 80 ARG HG2 H 1 1.681 0.020 . 1 . . . . 84 R HG# . 6692 1 857 . 1 1 80 80 ARG HG3 H 1 1.681 0.020 . 1 . . . . 84 R HG# . 6692 1 858 . 1 1 80 80 ARG HD2 H 1 3.266 0.000 . 1 . . . . 84 R HD# . 6692 1 859 . 1 1 80 80 ARG HD3 H 1 3.266 0.000 . 1 . . . . 84 R HD# . 6692 1 860 . 1 1 80 80 ARG HE H 1 9.057 0.003 . 1 . . . . 84 R HE . 6692 1 861 . 1 1 80 80 ARG CA C 13 55.933 0.169 . 1 . . . . 84 R CA . 6692 1 862 . 1 1 80 80 ARG CB C 13 26.832 0.096 . 1 . . . . 84 R CB . 6692 1 863 . 1 1 80 80 ARG CG C 13 24.450 0.080 . 1 . . . . 84 R CG . 6692 1 864 . 1 1 80 80 ARG CD C 13 40.749 0.005 . 1 . . . . 84 R CD . 6692 1 865 . 1 1 80 80 ARG N N 15 121.363 0.049 . 1 . . . . 84 R N . 6692 1 866 . 1 1 80 80 ARG NE N 15 82.838 0.021 . 1 . . . . 84 R NE . 6692 1 867 . 1 1 81 81 HIS H H 1 8.301 0.010 . 1 . . . . 85 H HN . 6692 1 868 . 1 1 81 81 HIS HA H 1 5.508 0.022 . 1 . . . . 85 H HA . 6692 1 869 . 1 1 81 81 HIS HB2 H 1 3.494 0.007 . 1 . . . . 85 H HB1 . 6692 1 870 . 1 1 81 81 HIS HB3 H 1 3.785 0.018 . 1 . . . . 85 H HB2 . 6692 1 871 . 1 1 81 81 HIS HD1 H 1 11.112 0.027 . 1 . . . . 85 H HD1 . 6692 1 872 . 1 1 81 81 HIS HD2 H 1 7.179 0.011 . 1 . . . . 85 H HD2 . 6692 1 873 . 1 1 81 81 HIS HE1 H 1 7.534 0.014 . 1 . . . . 85 H HE1 . 6692 1 874 . 1 1 81 81 HIS CA C 13 51.245 0.071 . 1 . . . . 85 H CA . 6692 1 875 . 1 1 81 81 HIS CB C 13 31.894 0.105 . 1 . . . . 85 H CB . 6692 1 876 . 1 1 81 81 HIS CE1 C 13 138.775 0.135 . 1 . . . . 85 H CE1 . 6692 1 877 . 1 1 81 81 HIS N N 15 114.481 0.032 . 1 . . . . 85 H N . 6692 1 878 . 1 1 81 81 HIS ND1 N 15 163.452 0.059 . 1 . . . . 85 H ND1 . 6692 1 879 . 1 1 82 82 SER H H 1 9.307 0.010 . 1 . . . . 86 S HN . 6692 1 880 . 1 1 82 82 SER HA H 1 4.776 0.020 . 1 . . . . 86 S HA . 6692 1 881 . 1 1 82 82 SER HB2 H 1 3.941 0.010 . 1 . . . . 86 S HB1 . 6692 1 882 . 1 1 82 82 SER HB3 H 1 4.080 0.004 . 1 . . . . 86 S HB2 . 6692 1 883 . 1 1 82 82 SER CA C 13 54.551 0.109 . 1 . . . . 86 S CA . 6692 1 884 . 1 1 82 82 SER CB C 13 64.035 0.041 . 1 . . . . 86 S CB . 6692 1 885 . 1 1 82 82 SER N N 15 111.793 0.038 . 1 . . . . 86 S N . 6692 1 886 . 1 1 83 83 ASN H H 1 8.913 0.009 . 1 . . . . 87 N HN . 6692 1 887 . 1 1 83 83 ASN HA H 1 4.191 0.019 . 1 . . . . 87 N HA . 6692 1 888 . 1 1 83 83 ASN HB2 H 1 2.765 0.015 . 1 . . . . 87 N HB1 . 6692 1 889 . 1 1 83 83 ASN HB3 H 1 3.083 0.015 . 1 . . . . 87 N HB2 . 6692 1 890 . 1 1 83 83 ASN HD21 H 1 6.918 0.009 . 1 . . . . 87 N HD21 . 6692 1 891 . 1 1 83 83 ASN HD22 H 1 7.364 0.006 . 1 . . . . 87 N HD22 . 6692 1 892 . 1 1 83 83 ASN CA C 13 51.826 0.080 . 1 . . . . 87 N CA . 6692 1 893 . 1 1 83 83 ASN CB C 13 34.480 0.045 . 1 . . . . 87 N CB . 6692 1 894 . 1 1 83 83 ASN N N 15 116.242 0.027 . 1 . . . . 87 N N . 6692 1 895 . 1 1 83 83 ASN ND2 N 15 112.279 0.061 . 1 . . . . 87 N ND2 . 6692 1 896 . 1 1 84 84 VAL H H 1 7.918 0.013 . 1 . . . . 88 V HN . 6692 1 897 . 1 1 84 84 VAL HA H 1 3.695 0.019 . 1 . . . . 88 V HA . 6692 1 898 . 1 1 84 84 VAL HB H 1 1.764 0.020 . 1 . . . . 88 V HB . 6692 1 899 . 1 1 84 84 VAL HG11 H 1 0.130 0.017 . 1 . . . . 88 V HG1 . 6692 1 900 . 1 1 84 84 VAL HG12 H 1 0.130 0.017 . 1 . . . . 88 V HG1 . 6692 1 901 . 1 1 84 84 VAL HG13 H 1 0.130 0.017 . 1 . . . . 88 V HG1 . 6692 1 902 . 1 1 84 84 VAL HG21 H 1 0.217 0.013 . 1 . . . . 88 V HG2 . 6692 1 903 . 1 1 84 84 VAL HG22 H 1 0.217 0.013 . 1 . . . . 88 V HG2 . 6692 1 904 . 1 1 84 84 VAL HG23 H 1 0.217 0.013 . 1 . . . . 88 V HG2 . 6692 1 905 . 1 1 84 84 VAL CA C 13 61.490 0.070 . 1 . . . . 88 V CA . 6692 1 906 . 1 1 84 84 VAL CB C 13 28.063 0.043 . 1 . . . . 88 V CB . 6692 1 907 . 1 1 84 84 VAL CG1 C 13 17.832 0.147 . 1 . . . . 88 V CG1 . 6692 1 908 . 1 1 84 84 VAL CG2 C 13 17.718 0.012 . 1 . . . . 88 V CG2 . 6692 1 909 . 1 1 84 84 VAL N N 15 117.849 0.053 . 1 . . . . 88 V N . 6692 1 910 . 1 1 85 85 GLU H H 1 9.592 0.014 . 1 . . . . 89 E HN . 6692 1 911 . 1 1 85 85 GLU HA H 1 4.619 0.025 . 1 . . . . 89 E HA . 6692 1 912 . 1 1 85 85 GLU HB2 H 1 1.945 0.015 . 1 . . . . 89 E HB1 . 6692 1 913 . 1 1 85 85 GLU HB3 H 1 2.063 0.010 . 1 . . . . 89 E HB2 . 6692 1 914 . 1 1 85 85 GLU HG2 H 1 2.050 0.005 . 1 . . . . 89 E HG1 . 6692 1 915 . 1 1 85 85 GLU HG3 H 1 2.303 0.015 . 1 . . . . 89 E HG2 . 6692 1 916 . 1 1 85 85 GLU CA C 13 52.153 0.079 . 1 . . . . 89 E CA . 6692 1 917 . 1 1 85 85 GLU CB C 13 29.523 0.098 . 1 . . . . 89 E CB . 6692 1 918 . 1 1 85 85 GLU CG C 13 33.462 0.077 . 1 . . . . 89 E CG . 6692 1 919 . 1 1 85 85 GLU N N 15 111.156 0.015 . 1 . . . . 89 E N . 6692 1 920 . 1 1 86 86 ILE H H 1 8.717 0.009 . 1 . . . . 90 I HN . 6692 1 921 . 1 1 86 86 ILE HA H 1 4.057 0.009 . 1 . . . . 90 I HA . 6692 1 922 . 1 1 86 86 ILE HB H 1 1.906 0.016 . 1 . . . . 90 I HB . 6692 1 923 . 1 1 86 86 ILE HG12 H 1 1.050 0.017 . 1 . . . . 90 I HG11 . 6692 1 924 . 1 1 86 86 ILE HG13 H 1 1.462 0.020 . 1 . . . . 90 I HG12 . 6692 1 925 . 1 1 86 86 ILE HG21 H 1 0.934 0.006 . 1 . . . . 90 I HG2 . 6692 1 926 . 1 1 86 86 ILE HG22 H 1 0.934 0.006 . 1 . . . . 90 I HG2 . 6692 1 927 . 1 1 86 86 ILE HG23 H 1 0.934 0.006 . 1 . . . . 90 I HG2 . 6692 1 928 . 1 1 86 86 ILE HD11 H 1 0.649 0.014 . 1 . . . . 90 I HD1 . 6692 1 929 . 1 1 86 86 ILE HD12 H 1 0.649 0.014 . 1 . . . . 90 I HD1 . 6692 1 930 . 1 1 86 86 ILE HD13 H 1 0.649 0.014 . 1 . . . . 90 I HD1 . 6692 1 931 . 1 1 86 86 ILE CA C 13 59.586 0.052 . 1 . . . . 90 I CA . 6692 1 932 . 1 1 86 86 ILE CB C 13 34.185 0.062 . 1 . . . . 90 I CB . 6692 1 933 . 1 1 86 86 ILE CG1 C 13 25.490 0.050 . 1 . . . . 90 I CG1 . 6692 1 934 . 1 1 86 86 ILE CG2 C 13 15.094 0.045 . 1 . . . . 90 I CG2 . 6692 1 935 . 1 1 86 86 ILE CD1 C 13 9.235 0.053 . 1 . . . . 90 I CD1 . 6692 1 936 . 1 1 86 86 ILE N N 15 125.782 0.018 . 1 . . . . 90 I N . 6692 1 937 . 1 1 87 87 LEU H H 1 9.338 0.011 . 1 . . . . 91 L HN . 6692 1 938 . 1 1 87 87 LEU HA H 1 4.474 0.018 . 1 . . . . 91 L HA . 6692 1 939 . 1 1 87 87 LEU HB2 H 1 1.582 0.011 . 1 . . . . 91 L HB# . 6692 1 940 . 1 1 87 87 LEU HB3 H 1 1.582 0.011 . 1 . . . . 91 L HB# . 6692 1 941 . 1 1 87 87 LEU HG H 1 1.691 0.013 . 1 . . . . 91 L HG . 6692 1 942 . 1 1 87 87 LEU HD11 H 1 0.907 0.019 . 1 . . . . 91 L HD1 . 6692 1 943 . 1 1 87 87 LEU HD12 H 1 0.907 0.019 . 1 . . . . 91 L HD1 . 6692 1 944 . 1 1 87 87 LEU HD13 H 1 0.907 0.019 . 1 . . . . 91 L HD1 . 6692 1 945 . 1 1 87 87 LEU HD21 H 1 0.722 0.001 . 1 . . . . 91 L HD2 . 6692 1 946 . 1 1 87 87 LEU HD22 H 1 0.722 0.001 . 1 . . . . 91 L HD2 . 6692 1 947 . 1 1 87 87 LEU HD23 H 1 0.722 0.001 . 1 . . . . 91 L HD2 . 6692 1 948 . 1 1 87 87 LEU CA C 13 52.992 0.072 . 1 . . . . 91 L CA . 6692 1 949 . 1 1 87 87 LEU CB C 13 40.447 0.090 . 1 . . . . 91 L CB . 6692 1 950 . 1 1 87 87 LEU CG C 13 24.289 0.128 . 1 . . . . 91 L CG . 6692 1 951 . 1 1 87 87 LEU CD1 C 13 20.838 0.072 . 1 . . . . 91 L CD1 . 6692 1 952 . 1 1 87 87 LEU CD2 C 13 22.073 0.027 . 1 . . . . 91 L CD2 . 6692 1 953 . 1 1 87 87 LEU N N 15 110.658 0.033 . 1 . . . . 91 L N . 6692 1 954 . 1 1 88 88 ALA H H 1 7.727 0.008 . 1 . . . . 92 A HN . 6692 1 955 . 1 1 88 88 ALA HA H 1 4.601 0.018 . 1 . . . . 92 A HA . 6692 1 956 . 1 1 88 88 ALA HB1 H 1 1.424 0.016 . 1 . . . . 92 A HB . 6692 1 957 . 1 1 88 88 ALA HB2 H 1 1.424 0.016 . 1 . . . . 92 A HB . 6692 1 958 . 1 1 88 88 ALA HB3 H 1 1.424 0.016 . 1 . . . . 92 A HB . 6692 1 959 . 1 1 88 88 ALA CA C 13 50.251 0.044 . 1 . . . . 92 A CA . 6692 1 960 . 1 1 88 88 ALA CB C 13 19.610 0.057 . 1 . . . . 92 A CB . 6692 1 961 . 1 1 88 88 ALA N N 15 119.055 0.030 . 1 . . . . 92 A N . 6692 1 962 . 1 1 89 89 GLU H H 1 8.433 0.006 . 1 . . . . 93 E HN . 6692 1 963 . 1 1 89 89 GLU HA H 1 5.191 0.017 . 1 . . . . 93 E HA . 6692 1 964 . 1 1 89 89 GLU HB2 H 1 2.058 0.013 . 1 . . . . 93 E HB1 . 6692 1 965 . 1 1 89 89 GLU HB3 H 1 2.247 0.003 . 1 . . . . 93 E HB2 . 6692 1 966 . 1 1 89 89 GLU HG2 H 1 2.173 0.008 . 1 . . . . 93 E HG1 . 6692 1 967 . 1 1 89 89 GLU HG3 H 1 2.241 0.006 . 1 . . . . 93 E HG2 . 6692 1 968 . 1 1 89 89 GLU CA C 13 53.606 0.091 . 1 . . . . 93 E CA . 6692 1 969 . 1 1 89 89 GLU CB C 13 29.847 0.065 . 1 . . . . 93 E CB . 6692 1 970 . 1 1 89 89 GLU CG C 13 34.448 0.102 . 1 . . . . 93 E CG . 6692 1 971 . 1 1 89 89 GLU N N 15 122.434 0.007 . 1 . . . . 93 E N . 6692 1 972 . 1 1 90 90 GLU H H 1 8.713 0.019 . 1 . . . . 94 E HN . 6692 1 973 . 1 1 90 90 GLU HA H 1 4.906 0.025 . 1 . . . . 94 E HA . 6692 1 974 . 1 1 90 90 GLU HB2 H 1 2.023 0.005 . 1 . . . . 94 E HB1 . 6692 1 975 . 1 1 90 90 GLU HB3 H 1 2.217 0.005 . 1 . . . . 94 E HB2 . 6692 1 976 . 1 1 90 90 GLU HG2 H 1 2.278 0.007 . 1 . . . . 94 E HG# . 6692 1 977 . 1 1 90 90 GLU HG3 H 1 2.278 0.007 . 1 . . . . 94 E HG# . 6692 1 978 . 1 1 90 90 GLU CA C 13 52.152 0.054 . 1 . . . . 94 E CA . 6692 1 979 . 1 1 90 90 GLU CB C 13 30.984 0.065 . 1 . . . . 94 E CB . 6692 1 980 . 1 1 90 90 GLU CG C 13 32.849 0.071 . 1 . . . . 94 E CG . 6692 1 981 . 1 1 90 90 GLU N N 15 121.903 0.017 . 1 . . . . 94 E N . 6692 1 982 . 1 1 91 91 SER H H 1 8.763 0.008 . 1 . . . . 95 S HN . 6692 1 983 . 1 1 91 91 SER HA H 1 4.942 0.013 . 1 . . . . 95 S HA . 6692 1 984 . 1 1 91 91 SER HB2 H 1 3.966 0.008 . 1 . . . . 95 S HB# . 6692 1 985 . 1 1 91 91 SER HB3 H 1 3.966 0.008 . 1 . . . . 95 S HB# . 6692 1 986 . 1 1 91 91 SER CA C 13 56.483 0.039 . 1 . . . . 95 S CA . 6692 1 987 . 1 1 91 91 SER CB C 13 60.811 0.077 . 1 . . . . 95 S CB . 6692 1 988 . 1 1 91 91 SER N N 15 118.637 0.021 . 1 . . . . 95 S N . 6692 1 989 . 1 1 92 92 ILE H H 1 7.858 0.011 . 1 . . . . 96 I HN . 6692 1 990 . 1 1 92 92 ILE HA H 1 4.844 0.010 . 1 . . . . 96 I HA . 6692 1 991 . 1 1 92 92 ILE HB H 1 1.948 0.014 . 1 . . . . 96 I HB . 6692 1 992 . 1 1 92 92 ILE HG12 H 1 0.681 0.019 . 1 . . . . 96 I HG11 . 6692 1 993 . 1 1 92 92 ILE HG13 H 1 1.260 0.010 . 1 . . . . 96 I HG12 . 6692 1 994 . 1 1 92 92 ILE HG21 H 1 1.037 0.015 . 1 . . . . 96 I HG2 . 6692 1 995 . 1 1 92 92 ILE HG22 H 1 1.037 0.015 . 1 . . . . 96 I HG2 . 6692 1 996 . 1 1 92 92 ILE HG23 H 1 1.037 0.015 . 1 . . . . 96 I HG2 . 6692 1 997 . 1 1 92 92 ILE HD11 H 1 0.923 0.006 . 1 . . . . 96 I HD1 . 6692 1 998 . 1 1 92 92 ILE HD12 H 1 0.923 0.006 . 1 . . . . 96 I HD1 . 6692 1 999 . 1 1 92 92 ILE HD13 H 1 0.923 0.006 . 1 . . . . 96 I HD1 . 6692 1 1000 . 1 1 92 92 ILE CA C 13 56.985 0.052 . 1 . . . . 96 I CA . 6692 1 1001 . 1 1 92 92 ILE CB C 13 39.612 0.200 . 1 . . . . 96 I CB . 6692 1 1002 . 1 1 92 92 ILE CG1 C 13 23.123 0.120 . 1 . . . . 96 I CG1 . 6692 1 1003 . 1 1 92 92 ILE CG2 C 13 16.586 0.102 . 1 . . . . 96 I CG2 . 6692 1 1004 . 1 1 92 92 ILE CD1 C 13 11.535 0.044 . 1 . . . . 96 I CD1 . 6692 1 1005 . 1 1 92 92 ILE N N 15 117.493 0.020 . 1 . . . . 96 I N . 6692 1 1006 . 1 1 93 93 ALA H H 1 8.579 0.007 . 1 . . . . 97 A HN . 6692 1 1007 . 1 1 93 93 ALA HA H 1 4.446 0.010 . 1 . . . . 97 A HA . 6692 1 1008 . 1 1 93 93 ALA HB1 H 1 1.475 0.015 . 1 . . . . 97 A HB . 6692 1 1009 . 1 1 93 93 ALA HB2 H 1 1.475 0.015 . 1 . . . . 97 A HB . 6692 1 1010 . 1 1 93 93 ALA HB3 H 1 1.475 0.015 . 1 . . . . 97 A HB . 6692 1 1011 . 1 1 93 93 ALA CA C 13 50.175 0.064 . 1 . . . . 97 A CA . 6692 1 1012 . 1 1 93 93 ALA CB C 13 17.310 0.074 . 1 . . . . 97 A CB . 6692 1 1013 . 1 1 93 93 ALA N N 15 122.192 0.010 . 1 . . . . 97 A N . 6692 1 1014 . 1 1 94 94 LYS H H 1 7.363 0.008 . 1 . . . . 98 K HN . 6692 1 1015 . 1 1 94 94 LYS HA H 1 4.408 0.018 . 1 . . . . 98 K HA . 6692 1 1016 . 1 1 94 94 LYS HB2 H 1 1.717 0.008 . 1 . . . . 98 K HB1 . 6692 1 1017 . 1 1 94 94 LYS HB3 H 1 1.791 0.008 . 1 . . . . 98 K HB2 . 6692 1 1018 . 1 1 94 94 LYS HG2 H 1 1.303 0.016 . 1 . . . . 98 K HG1 . 6692 1 1019 . 1 1 94 94 LYS HG3 H 1 1.417 0.004 . 1 . . . . 98 K HG2 . 6692 1 1020 . 1 1 94 94 LYS HD2 H 1 1.673 0.021 . 1 . . . . 98 K HD# . 6692 1 1021 . 1 1 94 94 LYS HD3 H 1 1.673 0.021 . 1 . . . . 98 K HD# . 6692 1 1022 . 1 1 94 94 LYS HE2 H 1 3.005 0.018 . 1 . . . . 98 K HE# . 6692 1 1023 . 1 1 94 94 LYS HE3 H 1 3.005 0.018 . 1 . . . . 98 K HE# . 6692 1 1024 . 1 1 94 94 LYS CA C 13 51.839 0.086 . 1 . . . . 98 K CA . 6692 1 1025 . 1 1 94 94 LYS CB C 13 32.675 0.029 . 1 . . . . 98 K CB . 6692 1 1026 . 1 1 94 94 LYS CG C 13 21.056 0.052 . 1 . . . . 98 K CG . 6692 1 1027 . 1 1 94 94 LYS CD C 13 26.824 0.112 . 1 . . . . 98 K CD . 6692 1 1028 . 1 1 94 94 LYS CE C 13 39.615 0.164 . 1 . . . . 98 K CE . 6692 1 1029 . 1 1 94 94 LYS N N 15 114.342 0.027 . 1 . . . . 98 K N . 6692 1 1030 . 1 1 95 95 ARG H H 1 8.498 0.012 . 1 . . . . 99 R HN . 6692 1 1031 . 1 1 95 95 ARG HA H 1 3.971 0.035 . 1 . . . . 99 R HA . 6692 1 1032 . 1 1 95 95 ARG HB2 H 1 1.943 0.018 . 1 . . . . 99 R HB# . 6692 1 1033 . 1 1 95 95 ARG HB3 H 1 1.943 0.018 . 1 . . . . 99 R HB# . 6692 1 1034 . 1 1 95 95 ARG CA C 13 55.054 0.124 . 1 . . . . 99 R CA . 6692 1 1035 . 1 1 95 95 ARG CB C 13 27.836 0.117 . 1 . . . . 99 R CB . 6692 1 1036 . 1 1 95 95 ARG CG C 13 24.640 0.000 . 1 . . . . 99 R CG . 6692 1 1037 . 1 1 95 95 ARG N N 15 122.756 0.013 . 1 . . . . 99 R N . 6692 1 1038 . 1 1 96 96 ARG H H 1 11.649 0.011 . 1 . . . . 100 R HN . 6692 1 1039 . 1 1 96 96 ARG HA H 1 4.110 0.029 . 1 . . . . 100 R HA . 6692 1 1040 . 1 1 96 96 ARG HB2 H 1 1.398 0.010 . 1 . . . . 100 R HB1 . 6692 1 1041 . 1 1 96 96 ARG HB3 H 1 1.706 0.008 . 1 . . . . 100 R HB2 . 6692 1 1042 . 1 1 96 96 ARG HG2 H 1 1.227 0.010 . 1 . . . . 100 R HG1 . 6692 1 1043 . 1 1 96 96 ARG HG3 H 1 1.484 0.014 . 1 . . . . 100 R HG2 . 6692 1 1044 . 1 1 96 96 ARG HD2 H 1 2.875 0.024 . 1 . . . . 100 R HD# . 6692 1 1045 . 1 1 96 96 ARG HD3 H 1 2.875 0.024 . 1 . . . . 100 R HD# . 6692 1 1046 . 1 1 96 96 ARG CA C 13 54.686 0.065 . 1 . . . . 100 R CA . 6692 1 1047 . 1 1 96 96 ARG CB C 13 28.221 0.060 . 1 . . . . 100 R CB . 6692 1 1048 . 1 1 96 96 ARG CG C 13 25.566 0.042 . 1 . . . . 100 R CG . 6692 1 1049 . 1 1 96 96 ARG CD C 13 40.701 0.073 . 1 . . . . 100 R CD . 6692 1 1050 . 1 1 96 96 ARG N N 15 126.612 0.012 . 1 . . . . 100 R N . 6692 1 1051 . 1 1 97 97 PHE H H 1 9.580 0.011 . 1 . . . . 101 F HN . 6692 1 1052 . 1 1 97 97 PHE HA H 1 4.627 0.008 . 1 . . . . 101 F HA . 6692 1 1053 . 1 1 97 97 PHE HB2 H 1 3.093 0.009 . 1 . . . . 101 F HB1 . 6692 1 1054 . 1 1 97 97 PHE HB3 H 1 3.226 0.010 . 1 . . . . 101 F HB2 . 6692 1 1055 . 1 1 97 97 PHE HD1 H 1 7.252 0.010 . 1 . . . . 101 F HD# . 6692 1 1056 . 1 1 97 97 PHE HD2 H 1 7.252 0.010 . 1 . . . . 101 F HD# . 6692 1 1057 . 1 1 97 97 PHE HE1 H 1 6.854 0.011 . 1 . . . . 101 F HE# . 6692 1 1058 . 1 1 97 97 PHE HE2 H 1 6.854 0.011 . 1 . . . . 101 F HE# . 6692 1 1059 . 1 1 97 97 PHE HZ H 1 6.601 0.011 . 1 . . . . 101 F HZ . 6692 1 1060 . 1 1 97 97 PHE CA C 13 54.675 0.112 . 1 . . . . 101 F CA . 6692 1 1061 . 1 1 97 97 PHE CB C 13 38.648 0.136 . 1 . . . . 101 F CB . 6692 1 1062 . 1 1 97 97 PHE N N 15 120.755 0.026 . 1 . . . . 101 F N . 6692 1 1063 . 1 1 98 98 ALA H H 1 8.521 0.009 . 1 . . . . 102 A HN . 6692 1 1064 . 1 1 98 98 ALA HA H 1 4.603 0.016 . 1 . . . . 102 A HA . 6692 1 1065 . 1 1 98 98 ALA HB1 H 1 1.440 0.018 . 1 . . . . 102 A HB . 6692 1 1066 . 1 1 98 98 ALA HB2 H 1 1.440 0.018 . 1 . . . . 102 A HB . 6692 1 1067 . 1 1 98 98 ALA HB3 H 1 1.440 0.018 . 1 . . . . 102 A HB . 6692 1 1068 . 1 1 98 98 ALA CA C 13 49.154 0.071 . 1 . . . . 102 A CA . 6692 1 1069 . 1 1 98 98 ALA CB C 13 16.729 0.128 . 1 . . . . 102 A CB . 6692 1 1070 . 1 1 98 98 ALA N N 15 123.289 0.033 . 1 . . . . 102 A N . 6692 1 1071 . 1 1 99 99 GLY H H 1 8.063 0.014 . 1 . . . . 103 G HN . 6692 1 1072 . 1 1 99 99 GLY HA2 H 1 4.066 0.004 . 1 . . . . 103 G HA1 . 6692 1 1073 . 1 1 99 99 GLY HA3 H 1 4.296 0.006 . 1 . . . . 103 G HA2 . 6692 1 1074 . 1 1 99 99 GLY CA C 13 42.636 0.016 . 1 . . . . 103 G CA . 6692 1 1075 . 1 1 99 99 GLY N N 15 109.756 0.047 . 1 . . . . 103 G N . 6692 1 1076 . 1 1 100 100 TRP H H 1 8.436 0.005 . 1 . . . . 104 W HN . 6692 1 1077 . 1 1 100 100 TRP HA H 1 5.501 0.008 . 1 . . . . 104 W HA . 6692 1 1078 . 1 1 100 100 TRP HB2 H 1 3.116 0.006 . 1 . . . . 104 W HB1 . 6692 1 1079 . 1 1 100 100 TRP HB3 H 1 3.355 0.011 . 1 . . . . 104 W HB2 . 6692 1 1080 . 1 1 100 100 TRP HE3 H 1 7.167 0.011 . 1 . . . . 104 W HE3 . 6692 1 1081 . 1 1 100 100 TRP HZ2 H 1 6.840 0.002 . 1 . . . . 104 W HZ2 . 6692 1 1082 . 1 1 100 100 TRP HZ3 H 1 7.404 0.012 . 1 . . . . 104 W HZ3 . 6692 1 1083 . 1 1 100 100 TRP HH2 H 1 7.664 0.011 . 1 . . . . 104 W HH2 . 6692 1 1084 . 1 1 100 100 TRP CA C 13 55.321 0.051 . 1 . . . . 104 W CA . 6692 1 1085 . 1 1 100 100 TRP N N 15 122.448 0.050 . 1 . . . . 104 W N . 6692 1 1086 . 1 1 101 101 HIS H H 1 6.319 0.016 . 1 . . . . 105 H HN . 6692 1 1087 . 1 1 101 101 HIS HA H 1 4.372 0.013 . 1 . . . . 105 H HA . 6692 1 1088 . 1 1 101 101 HIS HB2 H 1 2.590 0.013 . 1 . . . . 105 H HB1 . 6692 1 1089 . 1 1 101 101 HIS HB3 H 1 2.893 0.036 . 1 . . . . 105 H HB2 . 6692 1 1090 . 1 1 101 101 HIS CA C 13 52.671 0.040 . 1 . . . . 105 H CA . 6692 1 1091 . 1 1 101 101 HIS CB C 13 30.635 0.114 . 1 . . . . 105 H CB . 6692 1 1092 . 1 1 101 101 HIS N N 15 121.748 0.052 . 1 . . . . 105 H N . 6692 1 1093 . 1 1 102 102 MET HA H 1 5.184 0.003 . 1 . . . . 106 M HA . 6692 1 1094 . 1 1 102 102 MET HE1 H 1 2.070 0.004 . 1 . . . . 106 M HE . 6692 1 1095 . 1 1 102 102 MET HE2 H 1 2.070 0.004 . 1 . . . . 106 M HE . 6692 1 1096 . 1 1 102 102 MET HE3 H 1 2.070 0.004 . 1 . . . . 106 M HE . 6692 1 1097 . 1 1 102 102 MET CE C 13 17.843 0.041 . 1 . . . . 106 M CE . 6692 1 1098 . 1 1 103 103 GLN H H 1 9.092 0.014 . 1 . . . . 107 Q HN . 6692 1 1099 . 1 1 103 103 GLN HA H 1 5.397 0.010 . 1 . . . . 107 Q HA . 6692 1 1100 . 1 1 103 103 GLN N N 15 125.407 0.049 . 1 . . . . 107 Q N . 6692 1 1101 . 1 1 104 104 LEU H H 1 7.765 0.037 . 1 . . . . 108 L HN . 6692 1 1102 . 1 1 104 104 LEU HA H 1 5.274 0.003 . 1 . . . . 108 L HA . 6692 1 1103 . 1 1 104 104 LEU N N 15 121.945 0.022 . 1 . . . . 108 L N . 6692 1 1104 . 1 1 105 105 SER H H 1 8.465 0.058 . 1 . . . . 109 S HN . 6692 1 1105 . 1 1 105 105 SER N N 15 114.466 0.010 . 1 . . . . 109 S N . 6692 1 1106 . 1 1 107 107 SER HA H 1 4.124 0.001 . 1 . . . . 111 S HA . 6692 1 1107 . 1 1 107 107 SER HB2 H 1 3.863 0.006 . 1 . . . . 111 S HB1 . 6692 1 1108 . 1 1 107 107 SER HB3 H 1 4.033 0.019 . 1 . . . . 111 S HB2 . 6692 1 1109 . 1 1 107 107 SER CA C 13 55.166 0.000 . 1 . . . . 111 S CA . 6692 1 1110 . 1 1 107 107 SER CB C 13 63.233 0.170 . 1 . . . . 111 S CB . 6692 1 1111 . 1 1 108 108 GLU H H 1 8.866 0.007 . 1 . . . . 112 E HN . 6692 1 1112 . 1 1 108 108 GLU HA H 1 4.006 0.001 . 1 . . . . 112 E HA . 6692 1 1113 . 1 1 108 108 GLU HB2 H 1 2.060 0.012 . 1 . . . . 112 E HB# . 6692 1 1114 . 1 1 108 108 GLU HB3 H 1 2.060 0.012 . 1 . . . . 112 E HB# . 6692 1 1115 . 1 1 108 108 GLU HG2 H 1 2.338 0.009 . 1 . . . . 112 E HG1 . 6692 1 1116 . 1 1 108 108 GLU HG3 H 1 2.472 0.022 . 1 . . . . 112 E HG2 . 6692 1 1117 . 1 1 108 108 GLU CA C 13 56.265 0.000 . 1 . . . . 112 E CA . 6692 1 1118 . 1 1 108 108 GLU CB C 13 26.859 0.099 . 1 . . . . 112 E CB . 6692 1 1119 . 1 1 108 108 GLU CG C 13 33.685 0.080 . 1 . . . . 112 E CG . 6692 1 1120 . 1 1 108 108 GLU N N 15 122.574 0.028 . 1 . . . . 112 E N . 6692 1 1121 . 1 1 109 109 ALA H H 1 8.149 0.006 . 1 . . . . 113 A HN . 6692 1 1122 . 1 1 109 109 ALA HA H 1 4.034 0.021 . 1 . . . . 113 A HA . 6692 1 1123 . 1 1 109 109 ALA HB1 H 1 1.334 0.030 . 1 . . . . 113 A HB . 6692 1 1124 . 1 1 109 109 ALA HB2 H 1 1.334 0.030 . 1 . . . . 113 A HB . 6692 1 1125 . 1 1 109 109 ALA HB3 H 1 1.334 0.030 . 1 . . . . 113 A HB . 6692 1 1126 . 1 1 109 109 ALA CA C 13 51.715 0.075 . 1 . . . . 113 A CA . 6692 1 1127 . 1 1 109 109 ALA CB C 13 15.802 0.052 . 1 . . . . 113 A CB . 6692 1 1128 . 1 1 109 109 ALA N N 15 122.483 0.027 . 1 . . . . 113 A N . 6692 1 1129 . 1 1 110 110 ASP H H 1 7.781 0.006 . 1 . . . . 114 D HN . 6692 1 1130 . 1 1 110 110 ASP HA H 1 4.358 0.033 . 1 . . . . 114 D HA . 6692 1 1131 . 1 1 110 110 ASP HB2 H 1 2.573 0.014 . 1 . . . . 114 D HB1 . 6692 1 1132 . 1 1 110 110 ASP HB3 H 1 2.852 0.007 . 1 . . . . 114 D HB2 . 6692 1 1133 . 1 1 110 110 ASP CA C 13 53.539 0.142 . 1 . . . . 114 D CA . 6692 1 1134 . 1 1 110 110 ASP CB C 13 38.535 0.063 . 1 . . . . 114 D CB . 6692 1 1135 . 1 1 110 110 ASP N N 15 118.927 0.017 . 1 . . . . 114 D N . 6692 1 1136 . 1 1 111 111 MET H H 1 7.865 0.006 . 1 . . . . 115 M HN . 6692 1 1137 . 1 1 111 111 MET HA H 1 4.383 0.011 . 1 . . . . 115 M HA . 6692 1 1138 . 1 1 111 111 MET N N 15 118.487 0.023 . 1 . . . . 115 M N . 6692 1 1139 . 1 1 112 112 ARG H H 1 8.054 0.006 . 1 . . . . 116 R HN . 6692 1 1140 . 1 1 112 112 ARG HA H 1 4.133 0.009 . 1 . . . . 116 R HA . 6692 1 1141 . 1 1 112 112 ARG HB2 H 1 1.906 0.027 . 1 . . . . 116 R HB# . 6692 1 1142 . 1 1 112 112 ARG HB3 H 1 1.906 0.027 . 1 . . . . 116 R HB# . 6692 1 1143 . 1 1 112 112 ARG HG2 H 1 1.708 0.017 . 1 . . . . 116 R HG# . 6692 1 1144 . 1 1 112 112 ARG HG3 H 1 1.708 0.017 . 1 . . . . 116 R HG# . 6692 1 1145 . 1 1 112 112 ARG HD2 H 1 3.266 0.000 . 1 . . . . 116 R HD# . 6692 1 1146 . 1 1 112 112 ARG HD3 H 1 3.266 0.000 . 1 . . . . 116 R HD# . 6692 1 1147 . 1 1 112 112 ARG CA C 13 56.053 0.017 . 1 . . . . 116 R CA . 6692 1 1148 . 1 1 112 112 ARG CB C 13 27.607 0.086 . 1 . . . . 116 R CB . 6692 1 1149 . 1 1 112 112 ARG CG C 13 24.500 0.187 . 1 . . . . 116 R CG . 6692 1 1150 . 1 1 112 112 ARG CD C 13 40.749 0.005 . 1 . . . . 116 R CD . 6692 1 1151 . 1 1 112 112 ARG N N 15 118.926 0.032 . 1 . . . . 116 R N . 6692 1 1152 . 1 1 113 113 SER H H 1 8.019 0.010 . 1 . . . . 117 S HN . 6692 1 1153 . 1 1 113 113 SER HA H 1 4.304 0.020 . 1 . . . . 117 S HA . 6692 1 1154 . 1 1 113 113 SER HB2 H 1 3.946 0.012 . 1 . . . . 117 S HB# . 6692 1 1155 . 1 1 113 113 SER HB3 H 1 3.946 0.012 . 1 . . . . 117 S HB# . 6692 1 1156 . 1 1 113 113 SER CA C 13 57.653 0.119 . 1 . . . . 117 S CA . 6692 1 1157 . 1 1 113 113 SER CB C 13 60.468 0.059 . 1 . . . . 117 S CB . 6692 1 1158 . 1 1 113 113 SER N N 15 115.537 0.015 . 1 . . . . 117 S N . 6692 1 1159 . 1 1 114 114 LEU H H 1 7.523 0.007 . 1 . . . . 118 L HN . 6692 1 1160 . 1 1 114 114 LEU HA H 1 4.183 0.016 . 1 . . . . 118 L HA . 6692 1 1161 . 1 1 114 114 LEU HB2 H 1 1.538 0.019 . 1 . . . . 118 L HB# . 6692 1 1162 . 1 1 114 114 LEU HB3 H 1 1.538 0.019 . 1 . . . . 118 L HB# . 6692 1 1163 . 1 1 114 114 LEU HG H 1 1.597 0.007 . 1 . . . . 118 L HG . 6692 1 1164 . 1 1 114 114 LEU HD11 H 1 0.500 0.063 . 1 . . . . 118 L HD1 . 6692 1 1165 . 1 1 114 114 LEU HD12 H 1 0.500 0.063 . 1 . . . . 118 L HD1 . 6692 1 1166 . 1 1 114 114 LEU HD13 H 1 0.500 0.063 . 1 . . . . 118 L HD1 . 6692 1 1167 . 1 1 114 114 LEU HD21 H 1 0.594 0.033 . 1 . . . . 118 L HD2 . 6692 1 1168 . 1 1 114 114 LEU HD22 H 1 0.594 0.033 . 1 . . . . 118 L HD2 . 6692 1 1169 . 1 1 114 114 LEU HD23 H 1 0.594 0.033 . 1 . . . . 118 L HD2 . 6692 1 1170 . 1 1 114 114 LEU CA C 13 52.822 0.148 . 1 . . . . 118 L CA . 6692 1 1171 . 1 1 114 114 LEU CB C 13 39.716 0.095 . 1 . . . . 118 L CB . 6692 1 1172 . 1 1 114 114 LEU CG C 13 24.124 0.062 . 1 . . . . 118 L CG . 6692 1 1173 . 1 1 114 114 LEU CD1 C 13 20.662 0.062 . 1 . . . . 118 L CD1 . 6692 1 1174 . 1 1 114 114 LEU CD2 C 13 22.624 0.018 . 1 . . . . 118 L CD2 . 6692 1 1175 . 1 1 114 114 LEU N N 15 120.920 0.014 . 1 . . . . 118 L N . 6692 1 1176 . 1 1 115 115 GLY H H 1 7.852 0.006 . 1 . . . . 119 G HN . 6692 1 1177 . 1 1 115 115 GLY HA2 H 1 3.839 0.020 . 1 . . . . 119 G HA1 . 6692 1 1178 . 1 1 115 115 GLY HA3 H 1 3.995 0.002 . 1 . . . . 119 G HA2 . 6692 1 1179 . 1 1 115 115 GLY CA C 13 43.530 0.179 . 1 . . . . 119 G CA . 6692 1 1180 . 1 1 115 115 GLY N N 15 127.968 0.013 . 1 . . . . 119 G N . 6692 1 1181 . 1 1 116 116 LEU H H 1 7.712 0.007 . 1 . . . . 120 L HN . 6692 1 1182 . 1 1 116 116 LEU HA H 1 4.362 0.014 . 1 . . . . 120 L HA . 6692 1 1183 . 1 1 116 116 LEU HB2 H 1 1.665 0.022 . 1 . . . . 120 L HB# . 6692 1 1184 . 1 1 116 116 LEU HB3 H 1 1.665 0.022 . 1 . . . . 120 L HB# . 6692 1 1185 . 1 1 116 116 LEU HG H 1 1.684 0.006 . 1 . . . . 120 L HG . 6692 1 1186 . 1 1 116 116 LEU HD11 H 1 0.922 0.001 . 1 . . . . 120 L HD1 . 6692 1 1187 . 1 1 116 116 LEU HD12 H 1 0.922 0.001 . 1 . . . . 120 L HD1 . 6692 1 1188 . 1 1 116 116 LEU HD13 H 1 0.922 0.001 . 1 . . . . 120 L HD1 . 6692 1 1189 . 1 1 116 116 LEU HD21 H 1 0.972 0.000 . 1 . . . . 120 L HD2 . 6692 1 1190 . 1 1 116 116 LEU HD22 H 1 0.972 0.000 . 1 . . . . 120 L HD2 . 6692 1 1191 . 1 1 116 116 LEU HD23 H 1 0.972 0.000 . 1 . . . . 120 L HD2 . 6692 1 1192 . 1 1 116 116 LEU CA C 13 52.692 0.071 . 1 . . . . 120 L CA . 6692 1 1193 . 1 1 116 116 LEU CB C 13 39.631 0.053 . 1 . . . . 120 L CB . 6692 1 1194 . 1 1 116 116 LEU CG C 13 24.327 0.121 . 1 . . . . 120 L CG . 6692 1 1195 . 1 1 116 116 LEU CD1 C 13 20.945 0.011 . 1 . . . . 120 L CD1 . 6692 1 1196 . 1 1 116 116 LEU CD2 C 13 22.295 0.031 . 1 . . . . 120 L CD2 . 6692 1 1197 . 1 1 116 116 LEU N N 15 120.092 0.021 . 1 . . . . 120 L N . 6692 1 1198 . 1 1 117 117 ALA H H 1 8.046 0.008 . 1 . . . . 121 A HN . 6692 1 1199 . 1 1 117 117 ALA HA H 1 4.330 0.027 . 1 . . . . 121 A HA . 6692 1 1200 . 1 1 117 117 ALA HB1 H 1 1.395 0.024 . 1 . . . . 121 A HB . 6692 1 1201 . 1 1 117 117 ALA HB2 H 1 1.395 0.024 . 1 . . . . 121 A HB . 6692 1 1202 . 1 1 117 117 ALA HB3 H 1 1.395 0.024 . 1 . . . . 121 A HB . 6692 1 1203 . 1 1 117 117 ALA CA C 13 49.928 0.030 . 1 . . . . 121 A CA . 6692 1 1204 . 1 1 117 117 ALA CB C 13 16.871 0.075 . 1 . . . . 121 A CB . 6692 1 1205 . 1 1 117 117 ALA N N 15 123.633 0.010 . 1 . . . . 121 A N . 6692 1 1206 . 1 1 118 118 GLU H H 1 8.316 0.007 . 1 . . . . 122 E HN . 6692 1 1207 . 1 1 118 118 GLU HA H 1 4.311 0.003 . 1 . . . . 122 E HA . 6692 1 1208 . 1 1 118 118 GLU HB2 H 1 1.968 0.024 . 1 . . . . 122 E HB1 . 6692 1 1209 . 1 1 118 118 GLU HB3 H 1 2.110 0.038 . 1 . . . . 122 E HB2 . 6692 1 1210 . 1 1 118 118 GLU HG2 H 1 2.298 0.048 . 1 . . . . 122 E HG# . 6692 1 1211 . 1 1 118 118 GLU HG3 H 1 2.298 0.048 . 1 . . . . 122 E HG# . 6692 1 1212 . 1 1 118 118 GLU CA C 13 53.918 0.040 . 1 . . . . 122 E CA . 6692 1 1213 . 1 1 118 118 GLU CB C 13 27.789 0.075 . 1 . . . . 122 E CB . 6692 1 1214 . 1 1 118 118 GLU CG C 13 31.694 0.022 . 1 . . . . 122 E CG . 6692 1 1215 . 1 1 118 118 GLU N N 15 119.547 0.007 . 1 . . . . 122 E N . 6692 1 1216 . 1 1 119 119 SER H H 1 8.301 0.004 . 1 . . . . 123 S HN . 6692 1 1217 . 1 1 119 119 SER HA H 1 4.500 0.025 . 1 . . . . 123 S HA . 6692 1 1218 . 1 1 119 119 SER HB2 H 1 3.901 0.020 . 1 . . . . 123 S HB# . 6692 1 1219 . 1 1 119 119 SER HB3 H 1 3.901 0.020 . 1 . . . . 123 S HB# . 6692 1 1220 . 1 1 119 119 SER CA C 13 55.738 0.049 . 1 . . . . 123 S CA . 6692 1 1221 . 1 1 119 119 SER CB C 13 61.236 0.058 . 1 . . . . 123 S CB . 6692 1 1222 . 1 1 119 119 SER N N 15 116.650 0.025 . 1 . . . . 123 S N . 6692 1 1223 . 1 1 120 120 ARG H H 1 8.332 0.006 . 1 . . . . 124 R HN . 6692 1 1224 . 1 1 120 120 ARG HA H 1 4.401 0.015 . 1 . . . . 124 R HA . 6692 1 1225 . 1 1 120 120 ARG HB2 H 1 1.805 0.025 . 1 . . . . 124 R HB1 . 6692 1 1226 . 1 1 120 120 ARG HB3 H 1 1.943 0.031 . 1 . . . . 124 R HB2 . 6692 1 1227 . 1 1 120 120 ARG HG2 H 1 1.673 0.029 . 1 . . . . 124 R HG# . 6692 1 1228 . 1 1 120 120 ARG HG3 H 1 1.673 0.029 . 1 . . . . 124 R HG# . 6692 1 1229 . 1 1 120 120 ARG HD2 H 1 3.228 0.036 . 1 . . . . 124 R HD# . 6692 1 1230 . 1 1 120 120 ARG HD3 H 1 3.228 0.036 . 1 . . . . 124 R HD# . 6692 1 1231 . 1 1 120 120 ARG CA C 13 53.453 0.028 . 1 . . . . 124 R CA . 6692 1 1232 . 1 1 120 120 ARG CB C 13 28.239 0.082 . 1 . . . . 124 R CB . 6692 1 1233 . 1 1 120 120 ARG CG C 13 24.398 0.068 . 1 . . . . 124 R CG . 6692 1 1234 . 1 1 120 120 ARG CD C 13 40.759 0.017 . 1 . . . . 124 R CD . 6692 1 1235 . 1 1 120 120 ARG N N 15 123.464 0.056 . 1 . . . . 124 R N . 6692 1 1236 . 1 1 121 121 GLN H H 1 7.986 0.003 . 1 . . . . 125 Q HN . 6692 1 1237 . 1 1 121 121 GLN HA H 1 4.217 0.019 . 1 . . . . 125 Q HA . 6692 1 1238 . 1 1 121 121 GLN HB2 H 1 1.972 0.012 . 1 . . . . 125 Q HB1 . 6692 1 1239 . 1 1 121 121 GLN HB3 H 1 2.151 0.022 . 1 . . . . 125 Q HB2 . 6692 1 1240 . 1 1 121 121 GLN HG2 H 1 2.294 0.034 . 1 . . . . 125 Q HG# . 6692 1 1241 . 1 1 121 121 GLN HG3 H 1 2.294 0.034 . 1 . . . . 125 Q HG# . 6692 1 1242 . 1 1 121 121 GLN CA C 13 54.834 0.038 . 1 . . . . 125 Q CA . 6692 1 1243 . 1 1 121 121 GLN CB C 13 27.791 0.138 . 1 . . . . 125 Q CB . 6692 1 1244 . 1 1 121 121 GLN CG C 13 33.705 0.027 . 1 . . . . 125 Q CG . 6692 1 1245 . 1 1 121 121 GLN N N 15 126.389 0.012 . 1 . . . . 125 Q N . 6692 1 1246 . 2 2 1 1 FAD H9 H 1 7.986 0.022 . 1 . . . . 501 X H9 . 6692 1 1247 . 2 2 1 1 FAD H2* H 1 4.491 0.006 . 1 . . . . 501 X H2* . 6692 1 1248 . 2 2 1 1 FAD H3* H 1 3.986 0.002 . 1 . . . . 501 X H3* . 6692 1 1249 . 2 2 1 1 FAD H4* H 1 4.136 0.004 . 1 . . . . 501 X H4* . 6692 1 1250 . 2 2 1 1 FAD H11* H 1 5.201 0.011 . 1 . . . . 501 X H11* . 6692 1 1251 . 2 2 1 1 FAD H12* H 1 5.023 0.006 . 1 . . . . 501 X H12* . 6692 1 1252 . 2 2 1 1 FAD 1HM7 H 1 1.216 0.003 . 1 . . . . 501 X HM7# . 6692 1 1253 . 2 2 1 1 FAD 2HM7 H 1 1.216 0.003 . 1 . . . . 501 X HM7# . 6692 1 1254 . 2 2 1 1 FAD 3HM7 H 1 1.216 0.003 . 1 . . . . 501 X HM7# . 6692 1 1255 . 2 2 1 1 FAD 1HM8 H 1 1.328 0.013 . 1 . . . . 501 X HM8# . 6692 1 1256 . 2 2 1 1 FAD 2HM8 H 1 1.328 0.013 . 1 . . . . 501 X HM8# . 6692 1 1257 . 2 2 1 1 FAD 3HM8 H 1 1.328 0.013 . 1 . . . . 501 X HM8# . 6692 1 1258 . 2 2 1 1 FAD C1* C 13 47.982 0.123 . 1 . . . . 501 X C1* . 6692 1 1259 . 2 2 1 1 FAD C2* C 13 69.732 0.116 . 1 . . . . 501 X C2* . 6692 1 1260 . 2 2 1 1 FAD C3* C 13 73.323 0.083 . 1 . . . . 501 X C3* . 6692 1 1261 . 2 2 1 1 FAD C4* C 13 71.274 0.056 . 1 . . . . 501 X C4* . 6692 1 1262 . 2 2 1 1 FAD C5* C 13 67.904 0.089 . 1 . . . . 501 X C5* . 6692 1 1263 . 2 2 1 1 FAD 1H5* H 1 4.388 0.004 . 1 . . . . 501 X 1H5* . 6692 1 1264 . 2 2 1 1 FAD 2H5* H 1 4.130 0.000 . 1 . . . . 501 X 2H5* . 6692 1 1265 . 2 2 1 1 FAD AC1* C 13 87.180 0.061 . 1 . . . . 501 X AC1* . 6692 1 1266 . 2 2 1 1 FAD AH1* H 1 6.160 0.015 . 1 . . . . 501 X AH1* . 6692 1 1267 . 2 2 1 1 FAD AC2* C 13 74.896 0.102 . 1 . . . . 501 X AC2* . 6692 1 1268 . 2 2 1 1 FAD AH2* H 1 4.550 0.004 . 1 . . . . 501 X AH2* . 6692 1 1269 . 2 2 1 1 FAD AC3* C 13 70.087 0.155 . 1 . . . . 501 X AC3* . 6692 1 1270 . 2 2 1 1 FAD AH3* H 1 4.508 0.005 . 1 . . . . 501 X AH3* . 6692 1 1271 . 2 2 1 1 FAD AC4* C 13 83.830 0.121 . 1 . . . . 501 X AC4* . 6692 1 1272 . 2 2 1 1 FAD AH4* H 1 4.413 0.004 . 1 . . . . 501 X AH4* . 6692 1 1273 . 2 2 1 1 FAD AC5* C 13 65.245 0.044 . 1 . . . . 501 X AC5* . 6692 1 1274 . 2 2 1 1 FAD AH51 H 1 4.370 0.009 . 1 . . . . 501 X AH51 . 6692 1 1275 . 2 2 1 1 FAD AH52 H 1 4.238 0.001 . 1 . . . . 501 X AH52 . 6692 1 stop_ save_