data_5303 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5303 _Entry.Title ; Solution structure and backbone dynamics of beryllofluoride-activated NTRC receiver domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-25 _Entry.Accession_date 2002-02-25 _Entry.Last_release_date 2003-08-27 _Entry.Original_release_date 2003-08-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 C. Hastings . A. . 5303 2 S.-Y. Lee . . . 5303 3 H. Cho . S. . 5303 4 D. Yan . . . 5303 5 S. Kustu . . . 5303 6 D. Wemmer . E. . 5303 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5303 coupling_constants 1 5303 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 804 5303 '13C chemical shifts' 371 5303 '15N chemical shifts' 117 5303 'coupling constants' 76 5303 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-08-27 2002-02-25 original author . 5303 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5303 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22767615 _Citation.DOI . _Citation.PubMed_ID 12885241 _Citation.Full_citation . _Citation.Title ; High-resolution Solution Structure of the Beryllofluoride-activated NtrC Receiver Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 30 _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 9081 _Citation.Page_last 9090 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Hastings . A. . 5303 1 2 S-Y. Lee . . . 5303 1 3 H. Cho . S. . 5303 1 4 D. Yan . . . 5303 1 5 S. Kustu . . . 5303 1 6 D. Wemmer . E. . 5303 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'two component signal transduction' 5303 1 'receiver domain' 5303 1 'BeF3, phosphorylation' 5303 1 'Bacterial nitrogen regulatory protein' 5303 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_NR(I) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_NR(I) _Assembly.Entry_ID 5303 _Assembly.ID 1 _Assembly.Name 'nitrogen regulation protein NR(I)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5303 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'nitrogen regulation protein NR(I)' 1 $NR(I) . . . native . . . . . 5303 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 1KRW . . . . . . 5303 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'nitrogen regulation protein NR(I)' system 5303 1 NR(I) abbreviation 5303 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NR(I) _Entity.Sf_category entity _Entity.Sf_framecode NR(I) _Entity.Entry_ID 5303 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'nitrogen regulation protein NR(I)' _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 ; MQRGIVWVVDDDSSIRWVLE RALAGAGLTCTTFENGNEVL AALASKTPDVLLSDIRMPGM DGLALLKQIKQRHPMLPVII MTAHSDLDAAVSAYQQGAFD YLPKPFDIDEAVALVERAIS HYQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4527 . NtrCr . . . . . 100.00 124 100.00 100.00 1.32e-84 . . . . 5303 1 2 no BMRB 4528 . P-NtrCr . . . . . 100.00 124 100.00 100.00 1.32e-84 . . . . 5303 1 3 no BMRB 4762 . NtrCr . . . . . 100.00 124 100.00 100.00 1.32e-84 . . . . 5303 1 4 no BMRB 4763 . NtrCr . . . . . 100.00 124 98.39 99.19 1.22e-83 . . . . 5303 1 5 no BMRB 4764 . NtrCr . . . . . 100.00 124 99.19 99.19 1.47e-83 . . . . 5303 1 6 no PDB 1DC7 . 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' . . . . . 99.19 124 100.00 100.00 9.92e-84 . . . . 5303 1 7 no PDB 1DC8 . 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' . . . . . 99.19 124 99.19 99.19 9.40e-83 . . . . 5303 1 8 no PDB 1J56 . "Minimized Average Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structure Incorporating Active Site Contac" . . . . . 100.00 124 100.00 100.00 1.32e-84 . . . . 5303 1 9 no PDB 1KRW . "Solution Structure And Backbone Dynamics Of Beryllofluoride- Activated Ntrc Receiver Domain" . . . . . 99.19 124 100.00 100.00 9.81e-84 . . . . 5303 1 10 no PDB 1KRX . "Solution Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structures Incorporating Active Site Contacts" . . . . . 100.00 124 100.00 100.00 1.32e-84 . . . . 5303 1 11 no PDB 1NTR . "Solution Structure Of The N-Terminal Receiver Domain Of Ntrc" . . . . . 100.00 124 100.00 100.00 1.32e-84 . . . . 5303 1 12 no DBJ BAB38213 . "response regulator for gln GlnG [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 13 no DBJ BAE77441 . "fused DNA-binding response regulator in two-component regulatory system with GlnL, nitrogen regulator I (NRI) [Escherichia coli" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 14 no DBJ BAG79675 . "two-component regulator protein [Escherichia coli SE11]" . . . . . 100.00 469 98.39 98.39 9.66e-79 . . . . 5303 1 15 no DBJ BAI27885 . "fused DNA-binding response regulator GlnG in two-component regulatory system with GlnL: response regulator/sigma 54 interaction" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 16 no DBJ BAI33008 . "fused DNA-binding response regulator GlnG in two-component regulatory system with GlnL: response regulator/sigma 54 interaction" . . . . . 100.00 469 98.39 98.39 9.66e-79 . . . . 5303 1 17 no EMBL CAA28808 . "unnamed protein product [Escherichia coli K-12]" . . . . . 100.00 468 98.39 98.39 8.02e-79 . . . . 5303 1 18 no EMBL CAA59425 . "nitrogen regulatory protein C [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 469 100.00 100.00 1.88e-80 . . . . 5303 1 19 no EMBL CAD03095 . "Two-component system, response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 469 99.19 99.19 1.57e-79 . . . . 5303 1 20 no EMBL CAP78325 . "Nitrogen regulation protein NR(I) [Escherichia coli LF82]" . . . . . 100.00 469 98.39 98.39 1.17e-78 . . . . 5303 1 21 no EMBL CAQ34219 . "NtrC transcriptional dual regulator, subunit of NtrC-Phosphorylated transcriptional dual regulator [Escherichia coli BL21(DE3)]" . . . . . 100.00 469 98.39 98.39 9.66e-79 . . . . 5303 1 22 no GB AAB03002 . "CG Site No. 702 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 23 no GB AAC76865 . "fused DNA-binding response regulator in two-component regulatory system with GlnL: response regulator/sigma54 interaction prote" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 24 no GB AAG59057 . "response regulator for gln (sensor glnL) (nitrogen regulator I, NRI) [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 469 98.39 98.39 6.78e-79 . . . . 5303 1 25 no GB AAL22844 . "EBP family response regulator in two-component regulatory system with GlnL [Salmonella enterica subsp. enterica serovar Typhimu" . . . . . 100.00 469 100.00 100.00 1.74e-80 . . . . 5303 1 26 no GB AAN45373 . "sensor glnL response regulator (nitrogen regulator I, NRI) [Shigella flexneri 2a str. 301]" . . . . . 100.00 469 98.39 98.39 9.56e-79 . . . . 5303 1 27 no PIR AC0950 . "Two-component system, response regulator STY3876 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 469 99.19 99.19 1.57e-79 . . . . 5303 1 28 no PIR E86074 . "hypothetical protein glnG [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 100.00 469 98.39 98.39 6.78e-79 . . . . 5303 1 29 no REF NP_290493 . "nitrogen regulation protein NR(I) [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 469 98.39 98.39 6.78e-79 . . . . 5303 1 30 no REF NP_312817 . "nitrogen regulation protein NR(I) [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 31 no REF NP_418304 . "fused DNA-binding response regulator in two-component regulatory system with GlnL: response regulator/sigma54 interaction prote" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 32 no REF NP_458044 . "two-component system response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 469 99.19 99.19 1.57e-79 . . . . 5303 1 33 no REF NP_462885 . "nitrogen regulation protein NR(I) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 469 100.00 100.00 1.74e-80 . . . . 5303 1 34 no SP P0AFB8 . "RecName: Full=Nitrogen regulation protein NR(I) [Escherichia coli K-12]" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 35 no SP P0AFB9 . "RecName: Full=Nitrogen regulation protein NR(I) [Escherichia coli O157:H7]" . . . . . 100.00 469 98.39 98.39 8.86e-79 . . . . 5303 1 36 no SP P41789 . "RecName: Full=Nitrogen regulation protein NR(I) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 469 100.00 100.00 1.74e-80 . . . . 5303 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'nitrogen regulation protein NR(I)' common 5303 1 NR(I) abbreviation 5303 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 . MET . 5303 1 2 . GLN . 5303 1 3 . ARG . 5303 1 4 . GLY . 5303 1 5 . ILE . 5303 1 6 . VAL . 5303 1 7 . TRP . 5303 1 8 . VAL . 5303 1 9 . VAL . 5303 1 10 . ASP . 5303 1 11 . ASP . 5303 1 12 . ASP . 5303 1 13 . SER . 5303 1 14 . SER . 5303 1 15 . ILE . 5303 1 16 . ARG . 5303 1 17 . TRP . 5303 1 18 . VAL . 5303 1 19 . LEU . 5303 1 20 . GLU . 5303 1 21 . ARG . 5303 1 22 . ALA . 5303 1 23 . LEU . 5303 1 24 . ALA . 5303 1 25 . GLY . 5303 1 26 . ALA . 5303 1 27 . GLY . 5303 1 28 . LEU . 5303 1 29 . THR . 5303 1 30 . CYS . 5303 1 31 . THR . 5303 1 32 . THR . 5303 1 33 . PHE . 5303 1 34 . GLU . 5303 1 35 . ASN . 5303 1 36 . GLY . 5303 1 37 . ASN . 5303 1 38 . GLU . 5303 1 39 . VAL . 5303 1 40 . LEU . 5303 1 41 . ALA . 5303 1 42 . ALA . 5303 1 43 . LEU . 5303 1 44 . ALA . 5303 1 45 . SER . 5303 1 46 . LYS . 5303 1 47 . THR . 5303 1 48 . PRO . 5303 1 49 . ASP . 5303 1 50 . VAL . 5303 1 51 . LEU . 5303 1 52 . LEU . 5303 1 53 . SER . 5303 1 54 . ASP . 5303 1 55 . ILE . 5303 1 56 . ARG . 5303 1 57 . MET . 5303 1 58 . PRO . 5303 1 59 . GLY . 5303 1 60 . MET . 5303 1 61 . ASP . 5303 1 62 . GLY . 5303 1 63 . LEU . 5303 1 64 . ALA . 5303 1 65 . LEU . 5303 1 66 . LEU . 5303 1 67 . LYS . 5303 1 68 . GLN . 5303 1 69 . ILE . 5303 1 70 . LYS . 5303 1 71 . GLN . 5303 1 72 . ARG . 5303 1 73 . HIS . 5303 1 74 . PRO . 5303 1 75 . MET . 5303 1 76 . LEU . 5303 1 77 . PRO . 5303 1 78 . VAL . 5303 1 79 . ILE . 5303 1 80 . ILE . 5303 1 81 . MET . 5303 1 82 . THR . 5303 1 83 . ALA . 5303 1 84 . HIS . 5303 1 85 . SER . 5303 1 86 . ASP . 5303 1 87 . LEU . 5303 1 88 . ASP . 5303 1 89 . ALA . 5303 1 90 . ALA . 5303 1 91 . VAL . 5303 1 92 . SER . 5303 1 93 . ALA . 5303 1 94 . TYR . 5303 1 95 . GLN . 5303 1 96 . GLN . 5303 1 97 . GLY . 5303 1 98 . ALA . 5303 1 99 . PHE . 5303 1 100 . ASP . 5303 1 101 . TYR . 5303 1 102 . LEU . 5303 1 103 . PRO . 5303 1 104 . LYS . 5303 1 105 . PRO . 5303 1 106 . PHE . 5303 1 107 . ASP . 5303 1 108 . ILE . 5303 1 109 . ASP . 5303 1 110 . GLU . 5303 1 111 . ALA . 5303 1 112 . VAL . 5303 1 113 . ALA . 5303 1 114 . LEU . 5303 1 115 . VAL . 5303 1 116 . GLU . 5303 1 117 . ARG . 5303 1 118 . ALA . 5303 1 119 . ILE . 5303 1 120 . SER . 5303 1 121 . HIS . 5303 1 122 . TYR . 5303 1 123 . GLN . 5303 1 124 . GLU . 5303 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 . MET 1 1 5303 1 . GLN 2 2 5303 1 . ARG 3 3 5303 1 . GLY 4 4 5303 1 . ILE 5 5 5303 1 . VAL 6 6 5303 1 . TRP 7 7 5303 1 . VAL 8 8 5303 1 . VAL 9 9 5303 1 . ASP 10 10 5303 1 . ASP 11 11 5303 1 . ASP 12 12 5303 1 . SER 13 13 5303 1 . SER 14 14 5303 1 . ILE 15 15 5303 1 . ARG 16 16 5303 1 . TRP 17 17 5303 1 . VAL 18 18 5303 1 . LEU 19 19 5303 1 . GLU 20 20 5303 1 . ARG 21 21 5303 1 . ALA 22 22 5303 1 . LEU 23 23 5303 1 . ALA 24 24 5303 1 . GLY 25 25 5303 1 . ALA 26 26 5303 1 . GLY 27 27 5303 1 . LEU 28 28 5303 1 . THR 29 29 5303 1 . CYS 30 30 5303 1 . THR 31 31 5303 1 . THR 32 32 5303 1 . PHE 33 33 5303 1 . GLU 34 34 5303 1 . ASN 35 35 5303 1 . GLY 36 36 5303 1 . ASN 37 37 5303 1 . GLU 38 38 5303 1 . VAL 39 39 5303 1 . LEU 40 40 5303 1 . ALA 41 41 5303 1 . ALA 42 42 5303 1 . LEU 43 43 5303 1 . ALA 44 44 5303 1 . SER 45 45 5303 1 . LYS 46 46 5303 1 . THR 47 47 5303 1 . PRO 48 48 5303 1 . ASP 49 49 5303 1 . VAL 50 50 5303 1 . LEU 51 51 5303 1 . LEU 52 52 5303 1 . SER 53 53 5303 1 . ASP 54 54 5303 1 . ILE 55 55 5303 1 . ARG 56 56 5303 1 . MET 57 57 5303 1 . PRO 58 58 5303 1 . GLY 59 59 5303 1 . MET 60 60 5303 1 . ASP 61 61 5303 1 . GLY 62 62 5303 1 . LEU 63 63 5303 1 . ALA 64 64 5303 1 . LEU 65 65 5303 1 . LEU 66 66 5303 1 . LYS 67 67 5303 1 . GLN 68 68 5303 1 . ILE 69 69 5303 1 . LYS 70 70 5303 1 . GLN 71 71 5303 1 . ARG 72 72 5303 1 . HIS 73 73 5303 1 . PRO 74 74 5303 1 . MET 75 75 5303 1 . LEU 76 76 5303 1 . PRO 77 77 5303 1 . VAL 78 78 5303 1 . ILE 79 79 5303 1 . ILE 80 80 5303 1 . MET 81 81 5303 1 . THR 82 82 5303 1 . ALA 83 83 5303 1 . HIS 84 84 5303 1 . SER 85 85 5303 1 . ASP 86 86 5303 1 . LEU 87 87 5303 1 . ASP 88 88 5303 1 . ALA 89 89 5303 1 . ALA 90 90 5303 1 . VAL 91 91 5303 1 . SER 92 92 5303 1 . ALA 93 93 5303 1 . TYR 94 94 5303 1 . GLN 95 95 5303 1 . GLN 96 96 5303 1 . GLY 97 97 5303 1 . ALA 98 98 5303 1 . PHE 99 99 5303 1 . ASP 100 100 5303 1 . TYR 101 101 5303 1 . LEU 102 102 5303 1 . PRO 103 103 5303 1 . LYS 104 104 5303 1 . PRO 105 105 5303 1 . PHE 106 106 5303 1 . ASP 107 107 5303 1 . ILE 108 108 5303 1 . ASP 109 109 5303 1 . GLU 110 110 5303 1 . ALA 111 111 5303 1 . VAL 112 112 5303 1 . ALA 113 113 5303 1 . LEU 114 114 5303 1 . VAL 115 115 5303 1 . GLU 116 116 5303 1 . ARG 117 117 5303 1 . ALA 118 118 5303 1 . ILE 119 119 5303 1 . SER 120 120 5303 1 . HIS 121 121 5303 1 . TYR 122 122 5303 1 . GLN 123 123 5303 1 . GLU 124 124 5303 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5303 _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 $NR(I) . 602 . . 'Salmonella typhimurium' 'Salmonella typhimurium' . . Bacteria . Salmonella typhimurium . . . . . . . . . . . . . . . . . . . . . 5303 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 5303 _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 $NR(I) . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5303 _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 'nitrogen regulation protein NR(I)' [U-15N] . . 1 $NR(I) . . . 1.1 1.5 mM . . . . 5303 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5303 1 3 NaCl . . . . . . . 50 . . mM . . . . 5303 1 4 BeCl2 . . . . . . . 4.4 . . mM . . . . 5303 1 5 MgCl2 . . . . . . . 7.2 . . mM . . . . 5303 1 6 NaF . . . . . . . 29 . . mM . . . . 5303 1 7 H2O . . . . . . . 95 . . % . . . . 5303 1 8 D2O . . . . . . . 5 . . % . . . . 5303 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5303 _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 'nitrogen regulation protein NR(I)' '[U-13C; U-15N]' . . 1 $NR(I) . . . 1.1 1.5 mM . . . . 5303 2 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5303 2 3 NaCl . . . . . . . 50 . . mM . . . . 5303 2 4 BeCl2 . . . . . . . 4.4 . . mM . . . . 5303 2 5 MgCl2 . . . . . . . 7.2 . . mM . . . . 5303 2 6 NaF . . . . . . . 29 . . mM . . . . 5303 2 7 H2O . . . . . . . 95 . . % . . . . 5303 2 8 D2O . . . . . . . 5 . . % . . . . 5303 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5303 _Sample.ID 3 _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 'nitrogen regulation protein NR(I)' '[U-10% 13C]' . . 1 $NR(I) . . . 1.1 1.5 mM . . . . 5303 3 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5303 3 3 NaCl . . . . . . . 50 . . mM . . . . 5303 3 4 BeCl2 . . . . . . . 4.4 . . mM . . . . 5303 3 5 MgCl2 . . . . . . . 7.2 . . mM . . . . 5303 3 6 NaF . . . . . . . 29 . . mM . . . . 5303 3 7 H2O . . . . . . . 95 . . % . . . . 5303 3 8 D2O . . . . . . . 5 . . % . . . . 5303 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5303 _Sample.ID 4 _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 'nitrogen regulation protein NR(I)' [U-15N] . . 1 $NR(I) . . . 1.1 1.5 mM . . . . 5303 4 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5303 4 3 NaCl . . . . . . . 50 . . mM . . . . 5303 4 4 BeCl2 . . . . . . . 4.4 . . mM . . . . 5303 4 5 MgCl2 . . . . . . . 7.2 . . mM . . . . 5303 4 6 NaF . . . . . . . 29 . . mM . . . . 5303 4 7 H2O . . . . . . . 95 . . % . . . . 5303 4 8 D2O . . . . . . . 5 . . % . . . . 5303 4 9 'phage pf1' . . . . . . . 30 . . mg/mL . . . . 5303 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5303 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.75 . n/a 5303 1 temperature 303 . K 5303 1 'ionic strength' 140 . mM 5303 1 pressure 1 . atm 5303 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5303 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5303 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5303 _Software.ID 2 _Software.Name X-PLOR _Software.Version 'CNS 1.0' _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5303 2 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5303 _Software.ID 3 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5303 3 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 5303 _Software.ID 4 _Software.Name NMRVIEW _Software.Version . _Software.Details Johnson loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5303 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5303 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5303 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 5303 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5303 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 2 '4D 13C/15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 3 '4D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 4 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 5 HNCA-J . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 6 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 7 13C,1H-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 8 IPAP-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 9 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5303 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '4D 13C/15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '4D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCA-J _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 13C,1H-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name IPAP-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5303 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNHA _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5303 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . . . . . 5303 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 5303 1 C 13 . . . . . . ppm . . . . . . . . . . . . . 5303 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5303 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 2 $sample_2 . 5303 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN CA C 13 55.505 . . 1 . . . . . . . . 5303 1 2 . 1 1 2 2 GLN HA H 1 4.439 . . 1 . . . . . . . . 5303 1 3 . 1 1 2 2 GLN CB C 13 29.593 . . 1 . . . . . . . . 5303 1 4 . 1 1 2 2 GLN HB3 H 1 2.017 . . 2 . . . . . . . . 5303 1 5 . 1 1 2 2 GLN HB2 H 1 2.106 . . 2 . . . . . . . . 5303 1 6 . 1 1 2 2 GLN CG C 13 33.751 . . 1 . . . . . . . . 5303 1 7 . 1 1 2 2 GLN HG3 H 1 2.349 . . 1 . . . . . . . . 5303 1 8 . 1 1 2 2 GLN HG2 H 1 2.349 . . 1 . . . . . . . . 5303 1 9 . 1 1 3 3 ARG N N 15 121.714 . . 1 . . . . . . . . 5303 1 10 . 1 1 3 3 ARG H H 1 8.543 . . 1 . . . . . . . . 5303 1 11 . 1 1 3 3 ARG CA C 13 56.140 . . 1 . . . . . . . . 5303 1 12 . 1 1 3 3 ARG HA H 1 4.494 . . 1 . . . . . . . . 5303 1 13 . 1 1 3 3 ARG CB C 13 31.313 . . 1 . . . . . . . . 5303 1 14 . 1 1 3 3 ARG HB3 H 1 1.857 . . 1 . . . . . . . . 5303 1 15 . 1 1 3 3 ARG HB2 H 1 1.857 . . 1 . . . . . . . . 5303 1 16 . 1 1 3 3 ARG CG C 13 27.185 . . 1 . . . . . . . . 5303 1 17 . 1 1 3 3 ARG HG3 H 1 1.732 . . 1 . . . . . . . . 5303 1 18 . 1 1 3 3 ARG HG2 H 1 1.732 . . 1 . . . . . . . . 5303 1 19 . 1 1 3 3 ARG CD C 13 43.203 . . 1 . . . . . . . . 5303 1 20 . 1 1 3 3 ARG HD3 H 1 3.185 . . 1 . . . . . . . . 5303 1 21 . 1 1 3 3 ARG HD2 H 1 3.185 . . 1 . . . . . . . . 5303 1 22 . 1 1 4 4 GLY N N 15 108.299 . . 1 . . . . . . . . 5303 1 23 . 1 1 4 4 GLY H H 1 8.143 . . 1 . . . . . . . . 5303 1 24 . 1 1 4 4 GLY CA C 13 45.330 . . 1 . . . . . . . . 5303 1 25 . 1 1 4 4 GLY HA3 H 1 3.895 . . 2 . . . . . . . . 5303 1 26 . 1 1 4 4 GLY HA2 H 1 4.010 . . 2 . . . . . . . . 5303 1 27 . 1 1 5 5 ILE N N 15 122.780 . . 1 . . . . . . . . 5303 1 28 . 1 1 5 5 ILE H H 1 9.667 . . 1 . . . . . . . . 5303 1 29 . 1 1 5 5 ILE CA C 13 60.548 . . 1 . . . . . . . . 5303 1 30 . 1 1 5 5 ILE HA H 1 4.745 . . 1 . . . . . . . . 5303 1 31 . 1 1 5 5 ILE CB C 13 39.666 . . 1 . . . . . . . . 5303 1 32 . 1 1 5 5 ILE HB H 1 1.641 . . 1 . . . . . . . . 5303 1 33 . 1 1 5 5 ILE HG13 H 1 0.823 . . 9 . . . . . . . . 5303 1 34 . 1 1 5 5 ILE HG12 H 1 1.060 . . 9 . . . . . . . . 5303 1 35 . 1 1 5 5 ILE CD1 C 13 13.789 . . 1 . . . . . . . . 5303 1 36 . 1 1 5 5 ILE HD11 H 1 0.680 . . 1 . . . . . . . . 5303 1 37 . 1 1 5 5 ILE HD12 H 1 0.680 . . 1 . . . . . . . . 5303 1 38 . 1 1 5 5 ILE HD13 H 1 0.680 . . 1 . . . . . . . . 5303 1 39 . 1 1 5 5 ILE CG2 C 13 18.241 . . 2 . . . . . . . . 5303 1 40 . 1 1 5 5 ILE HG21 H 1 0.948 . . 4 . . . . . . . . 5303 1 41 . 1 1 5 5 ILE HG22 H 1 0.948 . . 4 . . . . . . . . 5303 1 42 . 1 1 5 5 ILE HG23 H 1 0.948 . . 4 . . . . . . . . 5303 1 43 . 1 1 6 6 VAL N N 15 127.629 . . 1 . . . . . . . . 5303 1 44 . 1 1 6 6 VAL H H 1 9.223 . . 1 . . . . . . . . 5303 1 45 . 1 1 6 6 VAL CA C 13 59.420 . . 1 . . . . . . . . 5303 1 46 . 1 1 6 6 VAL HA H 1 4.937 . . 1 . . . . . . . . 5303 1 47 . 1 1 6 6 VAL CB C 13 34.470 . . 1 . . . . . . . . 5303 1 48 . 1 1 6 6 VAL HB H 1 1.875 . . 1 . . . . . . . . 5303 1 49 . 1 1 6 6 VAL CG2 C 13 30.463 . . 2 . . . . . . . . 5303 1 50 . 1 1 6 6 VAL HG21 H 1 -0.290 . . 4 . . . . . . . . 5303 1 51 . 1 1 6 6 VAL HG22 H 1 -0.290 . . 4 . . . . . . . . 5303 1 52 . 1 1 6 6 VAL HG23 H 1 -0.290 . . 4 . . . . . . . . 5303 1 53 . 1 1 6 6 VAL CG1 C 13 17.038 . . 2 . . . . . . . . 5303 1 54 . 1 1 6 6 VAL HG11 H 1 0.842 . . 4 . . . . . . . . 5303 1 55 . 1 1 6 6 VAL HG12 H 1 0.842 . . 4 . . . . . . . . 5303 1 56 . 1 1 6 6 VAL HG13 H 1 0.842 . . 4 . . . . . . . . 5303 1 57 . 1 1 7 7 TRP N N 15 127.579 . . 1 . . . . . . . . 5303 1 58 . 1 1 7 7 TRP H H 1 8.599 . . 1 . . . . . . . . 5303 1 59 . 1 1 7 7 TRP CA C 13 52.811 . . 1 . . . . . . . . 5303 1 60 . 1 1 7 7 TRP HA H 1 6.490 . . 1 . . . . . . . . 5303 1 61 . 1 1 7 7 TRP CB C 13 33.175 . . 1 . . . . . . . . 5303 1 62 . 1 1 7 7 TRP HB3 H 1 3.153 . . 2 . . . . . . . . 5303 1 63 . 1 1 7 7 TRP HB2 H 1 3.156 . . 2 . . . . . . . . 5303 1 64 . 1 1 7 7 TRP CD1 C 13 123.658 . . 2 . . . . . . . . 5303 1 65 . 1 1 7 7 TRP HD1 H 1 7.226 . . 1 . . . . . . . . 5303 1 66 . 1 1 7 7 TRP NE1 N 15 127.595 . . 1 . . . . . . . . 5303 1 67 . 1 1 7 7 TRP HE1 H 1 10.219 . . 2 . . . . . . . . 5303 1 68 . 1 1 7 7 TRP HZ2 H 1 6.971 . . 2 . . . . . . . . 5303 1 69 . 1 1 7 7 TRP HH2 H 1 7.183 . . 1 . . . . . . . . 5303 1 70 . 1 1 7 7 TRP HZ3 H 1 6.982 . . 2 . . . . . . . . 5303 1 71 . 1 1 7 7 TRP HE3 H 1 6.887 . . 2 . . . . . . . . 5303 1 72 . 1 1 8 8 VAL N N 15 122.412 . . 1 . . . . . . . . 5303 1 73 . 1 1 8 8 VAL H H 1 8.711 . . 1 . . . . . . . . 5303 1 74 . 1 1 8 8 VAL CA C 13 60.592 . . 1 . . . . . . . . 5303 1 75 . 1 1 8 8 VAL HA H 1 5.194 . . 1 . . . . . . . . 5303 1 76 . 1 1 8 8 VAL CB C 13 35.740 . . 1 . . . . . . . . 5303 1 77 . 1 1 8 8 VAL HB H 1 1.829 . . 1 . . . . . . . . 5303 1 78 . 1 1 8 8 VAL CG2 C 13 21.687 . . 1 . . . . . . . . 5303 1 79 . 1 1 8 8 VAL HG21 H 1 0.889 . . 4 . . . . . . . . 5303 1 80 . 1 1 8 8 VAL HG22 H 1 0.889 . . 4 . . . . . . . . 5303 1 81 . 1 1 8 8 VAL HG23 H 1 0.889 . . 4 . . . . . . . . 5303 1 82 . 1 1 8 8 VAL CG1 C 13 21.687 . . 1 . . . . . . . . 5303 1 83 . 1 1 8 8 VAL HG11 H 1 0.891 . . 4 . . . . . . . . 5303 1 84 . 1 1 8 8 VAL HG12 H 1 0.891 . . 4 . . . . . . . . 5303 1 85 . 1 1 8 8 VAL HG13 H 1 0.891 . . 4 . . . . . . . . 5303 1 86 . 1 1 9 9 VAL N N 15 126.803 . . 1 . . . . . . . . 5303 1 87 . 1 1 9 9 VAL H H 1 9.185 . . 1 . . . . . . . . 5303 1 88 . 1 1 9 9 VAL CA C 13 58.602 . . 1 . . . . . . . . 5303 1 89 . 1 1 9 9 VAL HA H 1 5.238 . . 1 . . . . . . . . 5303 1 90 . 1 1 9 9 VAL CB C 13 34.131 . . 1 . . . . . . . . 5303 1 91 . 1 1 9 9 VAL HB H 1 1.848 . . 1 . . . . . . . . 5303 1 92 . 1 1 9 9 VAL CG2 C 13 23.295 . . 1 . . . . . . . . 5303 1 93 . 1 1 9 9 VAL HG21 H 1 0.509 . . 4 . . . . . . . . 5303 1 94 . 1 1 9 9 VAL HG22 H 1 0.509 . . 4 . . . . . . . . 5303 1 95 . 1 1 9 9 VAL HG23 H 1 0.509 . . 4 . . . . . . . . 5303 1 96 . 1 1 9 9 VAL CG1 C 13 23.295 . . 1 . . . . . . . . 5303 1 97 . 1 1 9 9 VAL HG11 H 1 0.509 . . 4 . . . . . . . . 5303 1 98 . 1 1 9 9 VAL HG12 H 1 0.509 . . 4 . . . . . . . . 5303 1 99 . 1 1 9 9 VAL HG13 H 1 0.509 . . 4 . . . . . . . . 5303 1 100 . 1 1 10 10 ASP N N 15 125.160 . . 1 . . . . . . . . 5303 1 101 . 1 1 10 10 ASP H H 1 7.940 . . 1 . . . . . . . . 5303 1 102 . 1 1 10 10 ASP CA C 13 54.641 . . 1 . . . . . . . . 5303 1 103 . 1 1 10 10 ASP HA H 1 4.602 . . 1 . . . . . . . . 5303 1 104 . 1 1 10 10 ASP CB C 13 44.137 . . 1 . . . . . . . . 5303 1 105 . 1 1 10 10 ASP HB3 H 1 2.557 . . 2 . . . . . . . . 5303 1 106 . 1 1 10 10 ASP HB2 H 1 2.403 . . 2 . . . . . . . . 5303 1 107 . 1 1 11 11 ASP N N 15 124.136 . . 1 . . . . . . . . 5303 1 108 . 1 1 11 11 ASP H H 1 9.243 . . 1 . . . . . . . . 5303 1 109 . 1 1 11 11 ASP CA C 13 55.595 . . 1 . . . . . . . . 5303 1 110 . 1 1 11 11 ASP HA H 1 4.655 . . 1 . . . . . . . . 5303 1 111 . 1 1 11 11 ASP CB C 13 41.888 . . 1 . . . . . . . . 5303 1 112 . 1 1 11 11 ASP HB3 H 1 2.998 . . 2 . . . . . . . . 5303 1 113 . 1 1 11 11 ASP HB2 H 1 2.819 . . 2 . . . . . . . . 5303 1 114 . 1 1 12 12 ASP N N 15 125.272 . . 1 . . . . . . . . 5303 1 115 . 1 1 12 12 ASP H H 1 10.359 . . 1 . . . . . . . . 5303 1 116 . 1 1 12 12 ASP CA C 13 53.201 . . 1 . . . . . . . . 5303 1 117 . 1 1 12 12 ASP HA H 1 4.791 . . 1 . . . . . . . . 5303 1 118 . 1 1 12 12 ASP CB C 13 41.284 . . 1 . . . . . . . . 5303 1 119 . 1 1 12 12 ASP HB3 H 1 3.058 . . 2 . . . . . . . . 5303 1 120 . 1 1 12 12 ASP HB2 H 1 2.594 . . 2 . . . . . . . . 5303 1 121 . 1 1 13 13 SER N N 15 123.943 . . 1 . . . . . . . . 5303 1 122 . 1 1 13 13 SER H H 1 9.029 . . 1 . . . . . . . . 5303 1 123 . 1 1 13 13 SER CA C 13 53.239 . . 1 . . . . . . . . 5303 1 124 . 1 1 13 13 SER HA H 1 4.782 . . 1 . . . . . . . . 5303 1 125 . 1 1 13 13 SER CB C 13 61.821 . . 1 . . . . . . . . 5303 1 126 . 1 1 13 13 SER HB3 H 1 3.880 . . 2 . . . . . . . . 5303 1 127 . 1 1 13 13 SER HB2 H 1 3.767 . . 2 . . . . . . . . 5303 1 128 . 1 1 14 14 SER N N 15 118.899 . . 1 . . . . . . . . 5303 1 129 . 1 1 14 14 SER H H 1 8.565 . . 1 . . . . . . . . 5303 1 130 . 1 1 14 14 SER CA C 13 61.756 . . 1 . . . . . . . . 5303 1 131 . 1 1 14 14 SER HA H 1 4.294 . . 1 . . . . . . . . 5303 1 132 . 1 1 14 14 SER CB C 13 62.705 . . 1 . . . . . . . . 5303 1 133 . 1 1 14 14 SER HB3 H 1 4.004 . . 1 . . . . . . . . 5303 1 134 . 1 1 14 14 SER HB2 H 1 4.004 . . 1 . . . . . . . . 5303 1 135 . 1 1 15 15 ILE N N 15 122.985 . . 1 . . . . . . . . 5303 1 136 . 1 1 15 15 ILE H H 1 7.079 . . 1 . . . . . . . . 5303 1 137 . 1 1 15 15 ILE CA C 13 61.069 . . 1 . . . . . . . . 5303 1 138 . 1 1 15 15 ILE HA H 1 3.988 . . 1 . . . . . . . . 5303 1 139 . 1 1 15 15 ILE CB C 13 35.909 . . 1 . . . . . . . . 5303 1 140 . 1 1 15 15 ILE HB H 1 2.136 . . 1 . . . . . . . . 5303 1 141 . 1 1 15 15 ILE CG1 C 13 26.958 . . 2 . . . . . . . . 5303 1 142 . 1 1 15 15 ILE HG13 H 1 1.560 . . 9 . . . . . . . . 5303 1 143 . 1 1 15 15 ILE HG12 H 1 1.319 . . 9 . . . . . . . . 5303 1 144 . 1 1 15 15 ILE CD1 C 13 9.235 . . 1 . . . . . . . . 5303 1 145 . 1 1 15 15 ILE HD11 H 1 0.674 . . 1 . . . . . . . . 5303 1 146 . 1 1 15 15 ILE HD12 H 1 0.674 . . 1 . . . . . . . . 5303 1 147 . 1 1 15 15 ILE HD13 H 1 0.674 . . 1 . . . . . . . . 5303 1 148 . 1 1 15 15 ILE CG2 C 13 17.686 . . 2 . . . . . . . . 5303 1 149 . 1 1 15 15 ILE HG21 H 1 0.988 . . 4 . . . . . . . . 5303 1 150 . 1 1 15 15 ILE HG22 H 1 0.988 . . 4 . . . . . . . . 5303 1 151 . 1 1 15 15 ILE HG23 H 1 0.988 . . 4 . . . . . . . . 5303 1 152 . 1 1 16 16 ARG N N 15 116.681 . . 1 . . . . . . . . 5303 1 153 . 1 1 16 16 ARG H H 1 7.441 . . 1 . . . . . . . . 5303 1 154 . 1 1 16 16 ARG CA C 13 61.918 . . 1 . . . . . . . . 5303 1 155 . 1 1 16 16 ARG HA H 1 4.923 . . 1 . . . . . . . . 5303 1 156 . 1 1 16 16 ARG CB C 13 30.426 . . 1 . . . . . . . . 5303 1 157 . 1 1 16 16 ARG HB3 H 1 2.249 . . 2 . . . . . . . . 5303 1 158 . 1 1 16 16 ARG HB2 H 1 2.111 . . 2 . . . . . . . . 5303 1 159 . 1 1 16 16 ARG HG3 H 1 1.872 . . 1 . . . . . . . . 5303 1 160 . 1 1 16 16 ARG HG2 H 1 1.872 . . 1 . . . . . . . . 5303 1 161 . 1 1 16 16 ARG HD3 H 1 3.761 . . 2 . . . . . . . . 5303 1 162 . 1 1 16 16 ARG HD2 H 1 3.778 . . 2 . . . . . . . . 5303 1 163 . 1 1 17 17 TRP N N 15 117.047 . . 1 . . . . . . . . 5303 1 164 . 1 1 17 17 TRP H H 1 8.084 . . 1 . . . . . . . . 5303 1 165 . 1 1 17 17 TRP CA C 13 60.472 . . 1 . . . . . . . . 5303 1 166 . 1 1 17 17 TRP HA H 1 4.488 . . 1 . . . . . . . . 5303 1 167 . 1 1 17 17 TRP CB C 13 29.277 . . 1 . . . . . . . . 5303 1 168 . 1 1 17 17 TRP HB3 H 1 3.438 . . 2 . . . . . . . . 5303 1 169 . 1 1 17 17 TRP HB2 H 1 3.328 . . 2 . . . . . . . . 5303 1 170 . 1 1 17 17 TRP HD1 H 1 7.295 . . 1 . . . . . . . . 5303 1 171 . 1 1 17 17 TRP NE1 N 15 129.122 . . 1 . . . . . . . . 5303 1 172 . 1 1 17 17 TRP HE1 H 1 10.132 . . 2 . . . . . . . . 5303 1 173 . 1 1 17 17 TRP CZ2 C 13 114.590 . . 2 . . . . . . . . 5303 1 174 . 1 1 17 17 TRP HZ2 H 1 7.423 . . 2 . . . . . . . . 5303 1 175 . 1 1 17 17 TRP CH2 C 13 124.573 . . 1 . . . . . . . . 5303 1 176 . 1 1 17 17 TRP HH2 H 1 7.130 . . 1 . . . . . . . . 5303 1 177 . 1 1 17 17 TRP CZ3 C 13 122.057 . . 2 . . . . . . . . 5303 1 178 . 1 1 17 17 TRP HZ3 H 1 7.075 . . 2 . . . . . . . . 5303 1 179 . 1 1 17 17 TRP HE3 H 1 7.565 . . 2 . . . . . . . . 5303 1 180 . 1 1 18 18 VAL N N 15 117.048 . . 1 . . . . . . . . 5303 1 181 . 1 1 18 18 VAL H H 1 8.219 . . 1 . . . . . . . . 5303 1 182 . 1 1 18 18 VAL CA C 13 65.739 . . 1 . . . . . . . . 5303 1 183 . 1 1 18 18 VAL HA H 1 3.683 . . 1 . . . . . . . . 5303 1 184 . 1 1 18 18 VAL CB C 13 31.717 . . 1 . . . . . . . . 5303 1 185 . 1 1 18 18 VAL HB H 1 2.279 . . 1 . . . . . . . . 5303 1 186 . 1 1 18 18 VAL CG2 C 13 22.325 . . 2 . . . . . . . . 5303 1 187 . 1 1 18 18 VAL HG21 H 1 1.187 . . 4 . . . . . . . . 5303 1 188 . 1 1 18 18 VAL HG22 H 1 1.187 . . 4 . . . . . . . . 5303 1 189 . 1 1 18 18 VAL HG23 H 1 1.187 . . 4 . . . . . . . . 5303 1 190 . 1 1 18 18 VAL CG1 C 13 21.128 . . 2 . . . . . . . . 5303 1 191 . 1 1 18 18 VAL HG11 H 1 1.197 . . 4 . . . . . . . . 5303 1 192 . 1 1 18 18 VAL HG12 H 1 1.197 . . 4 . . . . . . . . 5303 1 193 . 1 1 18 18 VAL HG13 H 1 1.197 . . 4 . . . . . . . . 5303 1 194 . 1 1 19 19 LEU N N 15 120.071 . . 1 . . . . . . . . 5303 1 195 . 1 1 19 19 LEU H H 1 8.196 . . 1 . . . . . . . . 5303 1 196 . 1 1 19 19 LEU CA C 13 57.613 . . 1 . . . . . . . . 5303 1 197 . 1 1 19 19 LEU HA H 1 4.114 . . 1 . . . . . . . . 5303 1 198 . 1 1 19 19 LEU CB C 13 41.563 . . 1 . . . . . . . . 5303 1 199 . 1 1 19 19 LEU HB3 H 1 1.205 . . 2 . . . . . . . . 5303 1 200 . 1 1 19 19 LEU HB2 H 1 2.037 . . 2 . . . . . . . . 5303 1 201 . 1 1 19 19 LEU CG C 13 27.495 . . 1 . . . . . . . . 5303 1 202 . 1 1 19 19 LEU HG H 1 1.844 . . 1 . . . . . . . . 5303 1 203 . 1 1 19 19 LEU CD1 C 13 23.800 . . 2 . . . . . . . . 5303 1 204 . 1 1 19 19 LEU HD11 H 1 0.866 . . 4 . . . . . . . . 5303 1 205 . 1 1 19 19 LEU HD12 H 1 0.866 . . 4 . . . . . . . . 5303 1 206 . 1 1 19 19 LEU HD13 H 1 0.866 . . 4 . . . . . . . . 5303 1 207 . 1 1 19 19 LEU CD2 C 13 22.087 . . 2 . . . . . . . . 5303 1 208 . 1 1 19 19 LEU HD21 H 1 0.628 . . 4 . . . . . . . . 5303 1 209 . 1 1 19 19 LEU HD22 H 1 0.628 . . 4 . . . . . . . . 5303 1 210 . 1 1 19 19 LEU HD23 H 1 0.628 . . 4 . . . . . . . . 5303 1 211 . 1 1 20 20 GLU N N 15 120.284 . . 1 . . . . . . . . 5303 1 212 . 1 1 20 20 GLU H H 1 8.486 . . 1 . . . . . . . . 5303 1 213 . 1 1 20 20 GLU CA C 13 60.517 . . 1 . . . . . . . . 5303 1 214 . 1 1 20 20 GLU HA H 1 4.068 . . 1 . . . . . . . . 5303 1 215 . 1 1 20 20 GLU CB C 13 29.004 . . 1 . . . . . . . . 5303 1 216 . 1 1 20 20 GLU HB3 H 1 2.086 . . 1 . . . . . . . . 5303 1 217 . 1 1 20 20 GLU HB2 H 1 2.086 . . 1 . . . . . . . . 5303 1 218 . 1 1 20 20 GLU CG C 13 36.031 . . 1 . . . . . . . . 5303 1 219 . 1 1 20 20 GLU HG3 H 1 2.176 . . 1 . . . . . . . . 5303 1 220 . 1 1 20 20 GLU HG2 H 1 2.176 . . 1 . . . . . . . . 5303 1 221 . 1 1 21 21 ARG N N 15 116.134 . . 1 . . . . . . . . 5303 1 222 . 1 1 21 21 ARG H H 1 7.647 . . 1 . . . . . . . . 5303 1 223 . 1 1 21 21 ARG CA C 13 58.472 . . 1 . . . . . . . . 5303 1 224 . 1 1 21 21 ARG HA H 1 3.948 . . 1 . . . . . . . . 5303 1 225 . 1 1 21 21 ARG CB C 13 30.007 . . 1 . . . . . . . . 5303 1 226 . 1 1 21 21 ARG HB3 H 1 1.528 . . 2 . . . . . . . . 5303 1 227 . 1 1 21 21 ARG HB2 H 1 1.691 . . 2 . . . . . . . . 5303 1 228 . 1 1 21 21 ARG CG C 13 26.249 . . 1 . . . . . . . . 5303 1 229 . 1 1 21 21 ARG HG3 H 1 1.311 . . 1 . . . . . . . . 5303 1 230 . 1 1 21 21 ARG HG2 H 1 1.311 . . 1 . . . . . . . . 5303 1 231 . 1 1 21 21 ARG CD C 13 42.973 . . 1 . . . . . . . . 5303 1 232 . 1 1 21 21 ARG HD3 H 1 2.719 . . 1 . . . . . . . . 5303 1 233 . 1 1 21 21 ARG HD2 H 1 2.719 . . 1 . . . . . . . . 5303 1 234 . 1 1 22 22 ALA N N 15 122.407 . . 1 . . . . . . . . 5303 1 235 . 1 1 22 22 ALA H H 1 8.117 . . 1 . . . . . . . . 5303 1 236 . 1 1 22 22 ALA CA C 13 54.600 . . 1 . . . . . . . . 5303 1 237 . 1 1 22 22 ALA HA H 1 4.145 . . 1 . . . . . . . . 5303 1 238 . 1 1 22 22 ALA CB C 13 18.033 . . 1 . . . . . . . . 5303 1 239 . 1 1 22 22 ALA HB1 H 1 1.435 . . 1 . . . . . . . . 5303 1 240 . 1 1 22 22 ALA HB2 H 1 1.435 . . 1 . . . . . . . . 5303 1 241 . 1 1 22 22 ALA HB3 H 1 1.435 . . 1 . . . . . . . . 5303 1 242 . 1 1 23 23 LEU N N 15 118.379 . . 1 . . . . . . . . 5303 1 243 . 1 1 23 23 LEU H H 1 8.925 . . 1 . . . . . . . . 5303 1 244 . 1 1 23 23 LEU CA C 13 57.816 . . 1 . . . . . . . . 5303 1 245 . 1 1 23 23 LEU HA H 1 4.052 . . 1 . . . . . . . . 5303 1 246 . 1 1 23 23 LEU CB C 13 39.652 . . 1 . . . . . . . . 5303 1 247 . 1 1 23 23 LEU HB3 H 1 1.165 . . 2 . . . . . . . . 5303 1 248 . 1 1 23 23 LEU HB2 H 1 1.939 . . 2 . . . . . . . . 5303 1 249 . 1 1 23 23 LEU CG C 13 27.120 . . 1 . . . . . . . . 5303 1 250 . 1 1 23 23 LEU HG H 1 1.924 . . 1 . . . . . . . . 5303 1 251 . 1 1 23 23 LEU CD1 C 13 26.712 . . 1 . . . . . . . . 5303 1 252 . 1 1 23 23 LEU HD11 H 1 0.811 . . 4 . . . . . . . . 5303 1 253 . 1 1 23 23 LEU HD12 H 1 0.811 . . 4 . . . . . . . . 5303 1 254 . 1 1 23 23 LEU HD13 H 1 0.811 . . 4 . . . . . . . . 5303 1 255 . 1 1 23 23 LEU CD2 C 13 26.712 . . 1 . . . . . . . . 5303 1 256 . 1 1 23 23 LEU HD21 H 1 0.811 . . 4 . . . . . . . . 5303 1 257 . 1 1 23 23 LEU HD22 H 1 0.811 . . 4 . . . . . . . . 5303 1 258 . 1 1 23 23 LEU HD23 H 1 0.811 . . 4 . . . . . . . . 5303 1 259 . 1 1 24 24 ALA N N 15 122.291 . . 1 . . . . . . . . 5303 1 260 . 1 1 24 24 ALA H H 1 8.296 . . 1 . . . . . . . . 5303 1 261 . 1 1 24 24 ALA CA C 13 54.735 . . 1 . . . . . . . . 5303 1 262 . 1 1 24 24 ALA HA H 1 4.730 . . 1 . . . . . . . . 5303 1 263 . 1 1 24 24 ALA CB C 13 17.533 . . 1 . . . . . . . . 5303 1 264 . 1 1 24 24 ALA HB1 H 1 1.560 . . 1 . . . . . . . . 5303 1 265 . 1 1 24 24 ALA HB2 H 1 1.560 . . 1 . . . . . . . . 5303 1 266 . 1 1 24 24 ALA HB3 H 1 1.560 . . 1 . . . . . . . . 5303 1 267 . 1 1 25 25 GLY N N 15 107.100 . . 1 . . . . . . . . 5303 1 268 . 1 1 25 25 GLY H H 1 7.971 . . 1 . . . . . . . . 5303 1 269 . 1 1 25 25 GLY CA C 13 46.473 . . 1 . . . . . . . . 5303 1 270 . 1 1 25 25 GLY HA3 H 1 3.951 . . 1 . . . . . . . . 5303 1 271 . 1 1 25 25 GLY HA2 H 1 3.951 . . 1 . . . . . . . . 5303 1 272 . 1 1 26 26 ALA N N 15 121.961 . . 1 . . . . . . . . 5303 1 273 . 1 1 26 26 ALA H H 1 7.390 . . 1 . . . . . . . . 5303 1 274 . 1 1 26 26 ALA CA C 13 51.344 . . 1 . . . . . . . . 5303 1 275 . 1 1 26 26 ALA HA H 1 4.551 . . 1 . . . . . . . . 5303 1 276 . 1 1 26 26 ALA CB C 13 18.633 . . 1 . . . . . . . . 5303 1 277 . 1 1 26 26 ALA HB1 H 1 1.504 . . 1 . . . . . . . . 5303 1 278 . 1 1 26 26 ALA HB2 H 1 1.504 . . 1 . . . . . . . . 5303 1 279 . 1 1 26 26 ALA HB3 H 1 1.504 . . 1 . . . . . . . . 5303 1 280 . 1 1 27 27 GLY N N 15 106.369 . . 1 . . . . . . . . 5303 1 281 . 1 1 27 27 GLY H H 1 7.949 . . 1 . . . . . . . . 5303 1 282 . 1 1 27 27 GLY CA C 13 45.336 . . 1 . . . . . . . . 5303 1 283 . 1 1 27 27 GLY HA3 H 1 3.796 . . 2 . . . . . . . . 5303 1 284 . 1 1 27 27 GLY HA2 H 1 4.316 . . 2 . . . . . . . . 5303 1 285 . 1 1 28 28 LEU N N 15 120.238 . . 1 . . . . . . . . 5303 1 286 . 1 1 28 28 LEU H H 1 7.752 . . 1 . . . . . . . . 5303 1 287 . 1 1 28 28 LEU CA C 13 53.634 . . 1 . . . . . . . . 5303 1 288 . 1 1 28 28 LEU HA H 1 4.627 . . 1 . . . . . . . . 5303 1 289 . 1 1 28 28 LEU CB C 13 42.502 . . 1 . . . . . . . . 5303 1 290 . 1 1 28 28 LEU HB3 H 1 1.216 . . 2 . . . . . . . . 5303 1 291 . 1 1 28 28 LEU HB2 H 1 1.496 . . 2 . . . . . . . . 5303 1 292 . 1 1 28 28 LEU CG C 13 27.239 . . 1 . . . . . . . . 5303 1 293 . 1 1 28 28 LEU HG H 1 1.550 . . 1 . . . . . . . . 5303 1 294 . 1 1 28 28 LEU CD1 C 13 25.836 . . 2 . . . . . . . . 5303 1 295 . 1 1 28 28 LEU HD11 H 1 0.787 . . 4 . . . . . . . . 5303 1 296 . 1 1 28 28 LEU HD12 H 1 0.787 . . 4 . . . . . . . . 5303 1 297 . 1 1 28 28 LEU HD13 H 1 0.787 . . 4 . . . . . . . . 5303 1 298 . 1 1 28 28 LEU CD2 C 13 26.238 . . 2 . . . . . . . . 5303 1 299 . 1 1 28 28 LEU HD21 H 1 0.692 . . 4 . . . . . . . . 5303 1 300 . 1 1 28 28 LEU HD22 H 1 0.692 . . 4 . . . . . . . . 5303 1 301 . 1 1 28 28 LEU HD23 H 1 0.692 . . 4 . . . . . . . . 5303 1 302 . 1 1 29 29 THR N N 15 118.313 . . 1 . . . . . . . . 5303 1 303 . 1 1 29 29 THR H H 1 8.641 . . 1 . . . . . . . . 5303 1 304 . 1 1 29 29 THR CA C 13 62.501 . . 1 . . . . . . . . 5303 1 305 . 1 1 29 29 THR HA H 1 4.390 . . 1 . . . . . . . . 5303 1 306 . 1 1 29 29 THR CB C 13 69.408 . . 1 . . . . . . . . 5303 1 307 . 1 1 29 29 THR HB H 1 4.189 . . 1 . . . . . . . . 5303 1 308 . 1 1 29 29 THR CG2 C 13 21.670 . . 1 . . . . . . . . 5303 1 309 . 1 1 29 29 THR HG21 H 1 1.297 . . 1 . . . . . . . . 5303 1 310 . 1 1 29 29 THR HG22 H 1 1.297 . . 1 . . . . . . . . 5303 1 311 . 1 1 29 29 THR HG23 H 1 1.297 . . 1 . . . . . . . . 5303 1 312 . 1 1 30 30 CYS N N 15 128.746 . . 1 . . . . . . . . 5303 1 313 . 1 1 30 30 CYS H H 1 9.118 . . 1 . . . . . . . . 5303 1 314 . 1 1 30 30 CYS CA C 13 56.486 . . 1 . . . . . . . . 5303 1 315 . 1 1 30 30 CYS HA H 1 6.043 . . 1 . . . . . . . . 5303 1 316 . 1 1 30 30 CYS CB C 13 29.520 . . 1 . . . . . . . . 5303 1 317 . 1 1 30 30 CYS HB3 H 1 2.471 . . 2 . . . . . . . . 5303 1 318 . 1 1 30 30 CYS HB2 H 1 2.865 . . 2 . . . . . . . . 5303 1 319 . 1 1 31 31 THR N N 15 126.642 . . 1 . . . . . . . . 5303 1 320 . 1 1 31 31 THR H H 1 8.573 . . 1 . . . . . . . . 5303 1 321 . 1 1 31 31 THR CA C 13 61.930 . . 1 . . . . . . . . 5303 1 322 . 1 1 31 31 THR HA H 1 4.490 . . 1 . . . . . . . . 5303 1 323 . 1 1 31 31 THR CB C 13 70.474 . . 1 . . . . . . . . 5303 1 324 . 1 1 31 31 THR HB H 1 3.448 . . 1 . . . . . . . . 5303 1 325 . 1 1 31 31 THR CG2 C 13 22.455 . . 1 . . . . . . . . 5303 1 326 . 1 1 31 31 THR HG21 H 1 0.484 . . 1 . . . . . . . . 5303 1 327 . 1 1 31 31 THR HG22 H 1 0.484 . . 1 . . . . . . . . 5303 1 328 . 1 1 31 31 THR HG23 H 1 0.484 . . 1 . . . . . . . . 5303 1 329 . 1 1 32 32 THR N N 15 116.110 . . 1 . . . . . . . . 5303 1 330 . 1 1 32 32 THR H H 1 8.374 . . 1 . . . . . . . . 5303 1 331 . 1 1 32 32 THR CA C 13 59.107 . . 1 . . . . . . . . 5303 1 332 . 1 1 32 32 THR HA H 1 5.498 . . 1 . . . . . . . . 5303 1 333 . 1 1 32 32 THR CB C 13 71.111 . . 1 . . . . . . . . 5303 1 334 . 1 1 32 32 THR HB H 1 4.745 . . 1 . . . . . . . . 5303 1 335 . 1 1 32 32 THR CG2 C 13 21.808 . . 1 . . . . . . . . 5303 1 336 . 1 1 32 32 THR HG21 H 1 1.175 . . 1 . . . . . . . . 5303 1 337 . 1 1 32 32 THR HG22 H 1 1.175 . . 1 . . . . . . . . 5303 1 338 . 1 1 32 32 THR HG23 H 1 1.175 . . 1 . . . . . . . . 5303 1 339 . 1 1 33 33 PHE N N 15 117.815 . . 1 . . . . . . . . 5303 1 340 . 1 1 33 33 PHE H H 1 8.910 . . 1 . . . . . . . . 5303 1 341 . 1 1 33 33 PHE CA C 13 56.461 . . 1 . . . . . . . . 5303 1 342 . 1 1 33 33 PHE HA H 1 4.748 . . 1 . . . . . . . . 5303 1 343 . 1 1 33 33 PHE CB C 13 43.627 . . 1 . . . . . . . . 5303 1 344 . 1 1 33 33 PHE HB3 H 1 2.443 . . 1 . . . . . . . . 5303 1 345 . 1 1 33 33 PHE HB2 H 1 2.443 . . 1 . . . . . . . . 5303 1 346 . 1 1 33 33 PHE CD1 C 13 131.847 . . 1 . . . . . . . . 5303 1 347 . 1 1 33 33 PHE HD1 H 1 6.880 . . 1 . . . . . . . . 5303 1 348 . 1 1 33 33 PHE CE1 C 13 130.900 . . 1 . . . . . . . . 5303 1 349 . 1 1 33 33 PHE HE1 H 1 6.335 . . 1 . . . . . . . . 5303 1 350 . 1 1 33 33 PHE CZ C 13 129.266 . . 1 . . . . . . . . 5303 1 351 . 1 1 33 33 PHE HZ H 1 5.318 . . 1 . . . . . . . . 5303 1 352 . 1 1 33 33 PHE CE2 C 13 130.900 . . 1 . . . . . . . . 5303 1 353 . 1 1 33 33 PHE HE2 H 1 6.335 . . 1 . . . . . . . . 5303 1 354 . 1 1 33 33 PHE CD2 C 13 131.847 . . 1 . . . . . . . . 5303 1 355 . 1 1 33 33 PHE HD2 H 1 6.880 . . 1 . . . . . . . . 5303 1 356 . 1 1 34 34 GLU N N 15 118.364 . . 1 . . . . . . . . 5303 1 357 . 1 1 34 34 GLU H H 1 9.164 . . 1 . . . . . . . . 5303 1 358 . 1 1 34 34 GLU CA C 13 56.742 . . 1 . . . . . . . . 5303 1 359 . 1 1 34 34 GLU HA H 1 4.495 . . 1 . . . . . . . . 5303 1 360 . 1 1 34 34 GLU CB C 13 31.541 . . 1 . . . . . . . . 5303 1 361 . 1 1 34 34 GLU HB3 H 1 2.081 . . 1 . . . . . . . . 5303 1 362 . 1 1 34 34 GLU HB2 H 1 2.081 . . 1 . . . . . . . . 5303 1 363 . 1 1 34 34 GLU CG C 13 36.533 . . 1 . . . . . . . . 5303 1 364 . 1 1 34 34 GLU HG3 H 1 2.207 . . 2 . . . . . . . . 5303 1 365 . 1 1 34 34 GLU HG2 H 1 2.330 . . 2 . . . . . . . . 5303 1 366 . 1 1 35 35 ASN N N 15 108.620 . . 1 . . . . . . . . 5303 1 367 . 1 1 35 35 ASN H H 1 7.349 . . 1 . . . . . . . . 5303 1 368 . 1 1 35 35 ASN CA C 13 52.054 . . 1 . . . . . . . . 5303 1 369 . 1 1 35 35 ASN HA H 1 5.007 . . 1 . . . . . . . . 5303 1 370 . 1 1 35 35 ASN CB C 13 41.276 . . 1 . . . . . . . . 5303 1 371 . 1 1 35 35 ASN HB3 H 1 3.053 . . 2 . . . . . . . . 5303 1 372 . 1 1 35 35 ASN HB2 H 1 3.180 . . 2 . . . . . . . . 5303 1 373 . 1 1 36 36 GLY N N 15 105.481 . . 1 . . . . . . . . 5303 1 374 . 1 1 36 36 GLY H H 1 9.463 . . 1 . . . . . . . . 5303 1 375 . 1 1 36 36 GLY CA C 13 47.493 . . 1 . . . . . . . . 5303 1 376 . 1 1 36 36 GLY HA3 H 1 3.783 . . 1 . . . . . . . . 5303 1 377 . 1 1 36 36 GLY HA2 H 1 3.783 . . 1 . . . . . . . . 5303 1 378 . 1 1 37 37 ASN N N 15 120.605 . . 1 . . . . . . . . 5303 1 379 . 1 1 37 37 ASN H H 1 8.518 . . 1 . . . . . . . . 5303 1 380 . 1 1 37 37 ASN CA C 13 56.742 . . 1 . . . . . . . . 5303 1 381 . 1 1 37 37 ASN HA H 1 4.398 . . 1 . . . . . . . . 5303 1 382 . 1 1 37 37 ASN CB C 13 37.577 . . 1 . . . . . . . . 5303 1 383 . 1 1 37 37 ASN HB3 H 1 2.762 . . 2 . . . . . . . . 5303 1 384 . 1 1 37 37 ASN HB2 H 1 2.899 . . 2 . . . . . . . . 5303 1 385 . 1 1 37 37 ASN ND2 N 15 112.031 . . 1 . . . . . . . . 5303 1 386 . 1 1 37 37 ASN HD21 H 1 7.703 . . 2 . . . . . . . . 5303 1 387 . 1 1 37 37 ASN HD22 H 1 6.858 . . 2 . . . . . . . . 5303 1 388 . 1 1 38 38 GLU N N 15 119.458 . . 1 . . . . . . . . 5303 1 389 . 1 1 38 38 GLU H H 1 8.142 . . 1 . . . . . . . . 5303 1 390 . 1 1 38 38 GLU CA C 13 58.681 . . 1 . . . . . . . . 5303 1 391 . 1 1 38 38 GLU HA H 1 4.103 . . 1 . . . . . . . . 5303 1 392 . 1 1 38 38 GLU CB C 13 30.627 . . 1 . . . . . . . . 5303 1 393 . 1 1 38 38 GLU HB3 H 1 2.308 . . 1 . . . . . . . . 5303 1 394 . 1 1 38 38 GLU HB2 H 1 2.308 . . 1 . . . . . . . . 5303 1 395 . 1 1 38 38 GLU CG C 13 34.265 . . 1 . . . . . . . . 5303 1 396 . 1 1 38 38 GLU HG3 H 1 2.404 . . 2 . . . . . . . . 5303 1 397 . 1 1 38 38 GLU HG2 H 1 2.485 . . 2 . . . . . . . . 5303 1 398 . 1 1 39 39 VAL N N 15 119.255 . . 1 . . . . . . . . 5303 1 399 . 1 1 39 39 VAL H H 1 6.919 . . 1 . . . . . . . . 5303 1 400 . 1 1 39 39 VAL CA C 13 65.869 . . 1 . . . . . . . . 5303 1 401 . 1 1 39 39 VAL HA H 1 3.576 . . 1 . . . . . . . . 5303 1 402 . 1 1 39 39 VAL CB C 13 31.125 . . 1 . . . . . . . . 5303 1 403 . 1 1 39 39 VAL HB H 1 2.068 . . 1 . . . . . . . . 5303 1 404 . 1 1 39 39 VAL CG2 C 13 13.582 . . 2 . . . . . . . . 5303 1 405 . 1 1 39 39 VAL HG21 H 1 0.704 . . 4 . . . . . . . . 5303 1 406 . 1 1 39 39 VAL HG22 H 1 0.704 . . 4 . . . . . . . . 5303 1 407 . 1 1 39 39 VAL HG23 H 1 0.704 . . 4 . . . . . . . . 5303 1 408 . 1 1 39 39 VAL CG1 C 13 17.050 . . 2 . . . . . . . . 5303 1 409 . 1 1 39 39 VAL HG11 H 1 0.890 . . 4 . . . . . . . . 5303 1 410 . 1 1 39 39 VAL HG12 H 1 0.890 . . 4 . . . . . . . . 5303 1 411 . 1 1 39 39 VAL HG13 H 1 0.890 . . 4 . . . . . . . . 5303 1 412 . 1 1 40 40 LEU N N 15 118.494 . . 1 . . . . . . . . 5303 1 413 . 1 1 40 40 LEU H H 1 7.818 . . 1 . . . . . . . . 5303 1 414 . 1 1 40 40 LEU CA C 13 58.235 . . 1 . . . . . . . . 5303 1 415 . 1 1 40 40 LEU HA H 1 3.966 . . 1 . . . . . . . . 5303 1 416 . 1 1 40 40 LEU CB C 13 41.172 . . 1 . . . . . . . . 5303 1 417 . 1 1 40 40 LEU HB3 H 1 1.709 . . 2 . . . . . . . . 5303 1 418 . 1 1 40 40 LEU HB2 H 1 1.806 . . 2 . . . . . . . . 5303 1 419 . 1 1 40 40 LEU CD1 C 13 24.514 . . 2 . . . . . . . . 5303 1 420 . 1 1 40 40 LEU HD11 H 1 0.682 . . 4 . . . . . . . . 5303 1 421 . 1 1 40 40 LEU HD12 H 1 0.682 . . 4 . . . . . . . . 5303 1 422 . 1 1 40 40 LEU HD13 H 1 0.682 . . 4 . . . . . . . . 5303 1 423 . 1 1 40 40 LEU CD2 C 13 25.249 . . 2 . . . . . . . . 5303 1 424 . 1 1 40 40 LEU HD21 H 1 0.774 . . 4 . . . . . . . . 5303 1 425 . 1 1 40 40 LEU HD22 H 1 0.774 . . 4 . . . . . . . . 5303 1 426 . 1 1 40 40 LEU HD23 H 1 0.774 . . 4 . . . . . . . . 5303 1 427 . 1 1 41 41 ALA N N 15 120.362 . . 1 . . . . . . . . 5303 1 428 . 1 1 41 41 ALA H H 1 7.729 . . 1 . . . . . . . . 5303 1 429 . 1 1 41 41 ALA CA C 13 54.848 . . 1 . . . . . . . . 5303 1 430 . 1 1 41 41 ALA HA H 1 4.189 . . 1 . . . . . . . . 5303 1 431 . 1 1 41 41 ALA CB C 13 17.804 . . 1 . . . . . . . . 5303 1 432 . 1 1 41 41 ALA HB1 H 1 1.505 . . 1 . . . . . . . . 5303 1 433 . 1 1 41 41 ALA HB2 H 1 1.505 . . 1 . . . . . . . . 5303 1 434 . 1 1 41 41 ALA HB3 H 1 1.505 . . 1 . . . . . . . . 5303 1 435 . 1 1 42 42 ALA N N 15 122.829 . . 1 . . . . . . . . 5303 1 436 . 1 1 42 42 ALA H H 1 7.635 . . 1 . . . . . . . . 5303 1 437 . 1 1 42 42 ALA CA C 13 54.910 . . 1 . . . . . . . . 5303 1 438 . 1 1 42 42 ALA HA H 1 4.260 . . 1 . . . . . . . . 5303 1 439 . 1 1 42 42 ALA CB C 13 19.348 . . 1 . . . . . . . . 5303 1 440 . 1 1 42 42 ALA HB1 H 1 1.357 . . 1 . . . . . . . . 5303 1 441 . 1 1 42 42 ALA HB2 H 1 1.357 . . 1 . . . . . . . . 5303 1 442 . 1 1 42 42 ALA HB3 H 1 1.357 . . 1 . . . . . . . . 5303 1 443 . 1 1 43 43 LEU N N 15 119.523 . . 1 . . . . . . . . 5303 1 444 . 1 1 43 43 LEU H H 1 8.363 . . 1 . . . . . . . . 5303 1 445 . 1 1 43 43 LEU CA C 13 55.419 . . 1 . . . . . . . . 5303 1 446 . 1 1 43 43 LEU HA H 1 5.308 . . 1 . . . . . . . . 5303 1 447 . 1 1 43 43 LEU CB C 13 42.580 . . 1 . . . . . . . . 5303 1 448 . 1 1 43 43 LEU HB3 H 1 1.776 . . 2 . . . . . . . . 5303 1 449 . 1 1 43 43 LEU HB2 H 1 2.003 . . 2 . . . . . . . . 5303 1 450 . 1 1 43 43 LEU CG C 13 26.766 . . 1 . . . . . . . . 5303 1 451 . 1 1 43 43 LEU HG H 1 2.185 . . 1 . . . . . . . . 5303 1 452 . 1 1 43 43 LEU CD1 C 13 26.271 . . 2 . . . . . . . . 5303 1 453 . 1 1 43 43 LEU HD11 H 1 0.837 . . 4 . . . . . . . . 5303 1 454 . 1 1 43 43 LEU HD12 H 1 0.837 . . 4 . . . . . . . . 5303 1 455 . 1 1 43 43 LEU HD13 H 1 0.837 . . 4 . . . . . . . . 5303 1 456 . 1 1 43 43 LEU CD2 C 13 24.677 . . 2 . . . . . . . . 5303 1 457 . 1 1 43 43 LEU HD21 H 1 0.837 . . 4 . . . . . . . . 5303 1 458 . 1 1 43 43 LEU HD22 H 1 0.837 . . 4 . . . . . . . . 5303 1 459 . 1 1 43 43 LEU HD23 H 1 0.837 . . 4 . . . . . . . . 5303 1 460 . 1 1 44 44 ALA N N 15 119.114 . . 1 . . . . . . . . 5303 1 461 . 1 1 44 44 ALA H H 1 7.375 . . 1 . . . . . . . . 5303 1 462 . 1 1 44 44 ALA CA C 13 54.325 . . 1 . . . . . . . . 5303 1 463 . 1 1 44 44 ALA HA H 1 4.273 . . 1 . . . . . . . . 5303 1 464 . 1 1 44 44 ALA CB C 13 18.527 . . 1 . . . . . . . . 5303 1 465 . 1 1 44 44 ALA HB1 H 1 1.592 . . 1 . . . . . . . . 5303 1 466 . 1 1 44 44 ALA HB2 H 1 1.592 . . 1 . . . . . . . . 5303 1 467 . 1 1 44 44 ALA HB3 H 1 1.592 . . 1 . . . . . . . . 5303 1 468 . 1 1 45 45 SER N N 15 108.623 . . 1 . . . . . . . . 5303 1 469 . 1 1 45 45 SER H H 1 7.832 . . 1 . . . . . . . . 5303 1 470 . 1 1 45 45 SER CA C 13 58.648 . . 1 . . . . . . . . 5303 1 471 . 1 1 45 45 SER HA H 1 4.803 . . 1 . . . . . . . . 5303 1 472 . 1 1 45 45 SER CB C 13 65.457 . . 1 . . . . . . . . 5303 1 473 . 1 1 45 45 SER HB3 H 1 3.930 . . 2 . . . . . . . . 5303 1 474 . 1 1 45 45 SER HB2 H 1 4.029 . . 2 . . . . . . . . 5303 1 475 . 1 1 46 46 LYS N N 15 123.141 . . 1 . . . . . . . . 5303 1 476 . 1 1 46 46 LYS H H 1 8.171 . . 1 . . . . . . . . 5303 1 477 . 1 1 46 46 LYS CA C 13 55.498 . . 1 . . . . . . . . 5303 1 478 . 1 1 46 46 LYS HA H 1 4.652 . . 1 . . . . . . . . 5303 1 479 . 1 1 46 46 LYS CB C 13 36.251 . . 1 . . . . . . . . 5303 1 480 . 1 1 46 46 LYS HB3 H 1 1.967 . . 2 . . . . . . . . 5303 1 481 . 1 1 46 46 LYS HB2 H 1 2.070 . . 2 . . . . . . . . 5303 1 482 . 1 1 46 46 LYS CG C 13 24.482 . . 1 . . . . . . . . 5303 1 483 . 1 1 46 46 LYS HG3 H 1 1.552 . . 2 . . . . . . . . 5303 1 484 . 1 1 46 46 LYS HG2 H 1 1.556 . . 2 . . . . . . . . 5303 1 485 . 1 1 46 46 LYS CD C 13 29.186 . . 1 . . . . . . . . 5303 1 486 . 1 1 46 46 LYS HD3 H 1 1.881 . . 1 . . . . . . . . 5303 1 487 . 1 1 46 46 LYS HD2 H 1 1.881 . . 1 . . . . . . . . 5303 1 488 . 1 1 46 46 LYS CE C 13 42.076 . . 1 . . . . . . . . 5303 1 489 . 1 1 46 46 LYS HE3 H 1 3.072 . . 1 . . . . . . . . 5303 1 490 . 1 1 46 46 LYS HE2 H 1 3.072 . . 1 . . . . . . . . 5303 1 491 . 1 1 47 47 THR N N 15 111.721 . . 1 . . . . . . . . 5303 1 492 . 1 1 47 47 THR H H 1 7.790 . . 1 . . . . . . . . 5303 1 493 . 1 1 47 47 THR CA C 13 57.905 . . 1 . . . . . . . . 5303 1 494 . 1 1 47 47 THR HA H 1 4.343 . . 1 . . . . . . . . 5303 1 495 . 1 1 47 47 THR CB C 13 70.547 . . 1 . . . . . . . . 5303 1 496 . 1 1 47 47 THR HB H 1 3.668 . . 1 . . . . . . . . 5303 1 497 . 1 1 47 47 THR CG2 C 13 21.230 . . 1 . . . . . . . . 5303 1 498 . 1 1 47 47 THR HG21 H 1 0.804 . . 1 . . . . . . . . 5303 1 499 . 1 1 47 47 THR HG22 H 1 0.804 . . 1 . . . . . . . . 5303 1 500 . 1 1 47 47 THR HG23 H 1 0.804 . . 1 . . . . . . . . 5303 1 501 . 1 1 48 48 PRO CA C 13 59.174 . . 1 . . . . . . . . 5303 1 502 . 1 1 48 48 PRO HA H 1 4.105 . . 1 . . . . . . . . 5303 1 503 . 1 1 48 48 PRO CB C 13 30.397 . . 1 . . . . . . . . 5303 1 504 . 1 1 48 48 PRO HB3 H 1 2.120 . . 1 . . . . . . . . 5303 1 505 . 1 1 48 48 PRO HB2 H 1 2.120 . . 1 . . . . . . . . 5303 1 506 . 1 1 48 48 PRO CG C 13 28.221 . . 1 . . . . . . . . 5303 1 507 . 1 1 48 48 PRO HG3 H 1 1.957 . . 2 . . . . . . . . 5303 1 508 . 1 1 48 48 PRO HG2 H 1 1.741 . . 2 . . . . . . . . 5303 1 509 . 1 1 48 48 PRO CD C 13 43.882 . . 1 . . . . . . . . 5303 1 510 . 1 1 48 48 PRO HD3 H 1 3.297 . . 1 . . . . . . . . 5303 1 511 . 1 1 48 48 PRO HD2 H 1 3.297 . . 1 . . . . . . . . 5303 1 512 . 1 1 49 49 ASP N N 15 115.146 . . 1 . . . . . . . . 5303 1 513 . 1 1 49 49 ASP H H 1 8.614 . . 1 . . . . . . . . 5303 1 514 . 1 1 49 49 ASP CA C 13 56.551 . . 1 . . . . . . . . 5303 1 515 . 1 1 49 49 ASP HA H 1 4.503 . . 1 . . . . . . . . 5303 1 516 . 1 1 49 49 ASP CB C 13 42.537 . . 1 . . . . . . . . 5303 1 517 . 1 1 49 49 ASP HB3 H 1 2.614 . . 1 . . . . . . . . 5303 1 518 . 1 1 49 49 ASP HB2 H 1 2.614 . . 1 . . . . . . . . 5303 1 519 . 1 1 50 50 VAL N N 15 111.857 . . 1 . . . . . . . . 5303 1 520 . 1 1 50 50 VAL H H 1 7.254 . . 1 . . . . . . . . 5303 1 521 . 1 1 50 50 VAL CA C 13 60.519 . . 1 . . . . . . . . 5303 1 522 . 1 1 50 50 VAL HA H 1 4.348 . . 1 . . . . . . . . 5303 1 523 . 1 1 50 50 VAL CB C 13 34.482 . . 1 . . . . . . . . 5303 1 524 . 1 1 50 50 VAL HB H 1 1.954 . . 1 . . . . . . . . 5303 1 525 . 1 1 50 50 VAL CG2 C 13 21.587 . . 1 . . . . . . . . 5303 1 526 . 1 1 50 50 VAL HG21 H 1 0.805 . . 4 . . . . . . . . 5303 1 527 . 1 1 50 50 VAL HG22 H 1 0.805 . . 4 . . . . . . . . 5303 1 528 . 1 1 50 50 VAL HG23 H 1 0.805 . . 4 . . . . . . . . 5303 1 529 . 1 1 50 50 VAL CG1 C 13 21.587 . . 1 . . . . . . . . 5303 1 530 . 1 1 50 50 VAL HG11 H 1 0.805 . . 4 . . . . . . . . 5303 1 531 . 1 1 50 50 VAL HG12 H 1 0.805 . . 4 . . . . . . . . 5303 1 532 . 1 1 50 50 VAL HG13 H 1 0.805 . . 4 . . . . . . . . 5303 1 533 . 1 1 51 51 LEU N N 15 127.851 . . 1 . . . . . . . . 5303 1 534 . 1 1 51 51 LEU H H 1 8.120 . . 1 . . . . . . . . 5303 1 535 . 1 1 51 51 LEU CA C 13 53.077 . . 1 . . . . . . . . 5303 1 536 . 1 1 51 51 LEU HA H 1 5.414 . . 1 . . . . . . . . 5303 1 537 . 1 1 51 51 LEU CB C 13 46.484 . . 1 . . . . . . . . 5303 1 538 . 1 1 51 51 LEU HB3 H 1 1.127 . . 2 . . . . . . . . 5303 1 539 . 1 1 51 51 LEU HB2 H 1 1.730 . . 2 . . . . . . . . 5303 1 540 . 1 1 51 51 LEU CG C 13 27.492 . . 1 . . . . . . . . 5303 1 541 . 1 1 51 51 LEU HG H 1 1.490 . . 1 . . . . . . . . 5303 1 542 . 1 1 51 51 LEU CD1 C 13 25.723 . . 2 . . . . . . . . 5303 1 543 . 1 1 51 51 LEU HD11 H 1 1.015 . . 4 . . . . . . . . 5303 1 544 . 1 1 51 51 LEU HD12 H 1 1.015 . . 4 . . . . . . . . 5303 1 545 . 1 1 51 51 LEU HD13 H 1 1.015 . . 4 . . . . . . . . 5303 1 546 . 1 1 51 51 LEU CD2 C 13 26.475 . . 2 . . . . . . . . 5303 1 547 . 1 1 51 51 LEU HD21 H 1 0.814 . . 4 . . . . . . . . 5303 1 548 . 1 1 51 51 LEU HD22 H 1 0.814 . . 4 . . . . . . . . 5303 1 549 . 1 1 51 51 LEU HD23 H 1 0.814 . . 4 . . . . . . . . 5303 1 550 . 1 1 52 52 LEU N N 15 129.087 . . 1 . . . . . . . . 5303 1 551 . 1 1 52 52 LEU H H 1 9.344 . . 1 . . . . . . . . 5303 1 552 . 1 1 52 52 LEU CA C 13 54.380 . . 1 . . . . . . . . 5303 1 553 . 1 1 52 52 LEU HA H 1 5.533 . . 1 . . . . . . . . 5303 1 554 . 1 1 52 52 LEU CB C 13 44.366 . . 1 . . . . . . . . 5303 1 555 . 1 1 52 52 LEU HB3 H 1 1.388 . . 2 . . . . . . . . 5303 1 556 . 1 1 52 52 LEU HB2 H 1 1.820 . . 2 . . . . . . . . 5303 1 557 . 1 1 52 52 LEU CG C 13 29.211 . . 1 . . . . . . . . 5303 1 558 . 1 1 52 52 LEU HG H 1 1.507 . . 1 . . . . . . . . 5303 1 559 . 1 1 52 52 LEU CD1 C 13 25.733 . . 2 . . . . . . . . 5303 1 560 . 1 1 52 52 LEU HD11 H 1 0.755 . . 4 . . . . . . . . 5303 1 561 . 1 1 52 52 LEU HD12 H 1 0.755 . . 4 . . . . . . . . 5303 1 562 . 1 1 52 52 LEU HD13 H 1 0.755 . . 4 . . . . . . . . 5303 1 563 . 1 1 52 52 LEU CD2 C 13 26.343 . . 2 . . . . . . . . 5303 1 564 . 1 1 52 52 LEU HD21 H 1 0.663 . . 4 . . . . . . . . 5303 1 565 . 1 1 52 52 LEU HD22 H 1 0.663 . . 4 . . . . . . . . 5303 1 566 . 1 1 52 52 LEU HD23 H 1 0.663 . . 4 . . . . . . . . 5303 1 567 . 1 1 53 53 SER N N 15 116.872 . . 1 . . . . . . . . 5303 1 568 . 1 1 53 53 SER H H 1 9.316 . . 1 . . . . . . . . 5303 1 569 . 1 1 53 53 SER CA C 13 59.480 . . 1 . . . . . . . . 5303 1 570 . 1 1 53 53 SER HA H 1 5.442 . . 1 . . . . . . . . 5303 1 571 . 1 1 53 53 SER CB C 13 70.111 . . 1 . . . . . . . . 5303 1 572 . 1 1 53 53 SER HB3 H 1 3.619 . . 2 . . . . . . . . 5303 1 573 . 1 1 53 53 SER HB2 H 1 3.616 . . 2 . . . . . . . . 5303 1 574 . 1 1 54 54 ASP N N 15 128.024 . . 1 . . . . . . . . 5303 1 575 . 1 1 54 54 ASP H H 1 8.284 . . 1 . . . . . . . . 5303 1 576 . 1 1 54 54 ASP CA C 13 53.592 . . 1 . . . . . . . . 5303 1 577 . 1 1 54 54 ASP HA H 1 5.680 . . 1 . . . . . . . . 5303 1 578 . 1 1 54 54 ASP CB C 13 44.436 . . 1 . . . . . . . . 5303 1 579 . 1 1 54 54 ASP HB3 H 1 2.968 . . 2 . . . . . . . . 5303 1 580 . 1 1 54 54 ASP HB2 H 1 3.751 . . 2 . . . . . . . . 5303 1 581 . 1 1 55 55 ILE N N 15 117.068 . . 1 . . . . . . . . 5303 1 582 . 1 1 55 55 ILE H H 1 7.873 . . 1 . . . . . . . . 5303 1 583 . 1 1 55 55 ILE CA C 13 65.357 . . 1 . . . . . . . . 5303 1 584 . 1 1 55 55 ILE HA H 1 4.156 . . 1 . . . . . . . . 5303 1 585 . 1 1 55 55 ILE CB C 13 38.390 . . 1 . . . . . . . . 5303 1 586 . 1 1 55 55 ILE HB H 1 2.007 . . 1 . . . . . . . . 5303 1 587 . 1 1 55 55 ILE HG13 H 1 1.014 . . 9 . . . . . . . . 5303 1 588 . 1 1 55 55 ILE HG12 H 1 1.916 . . 9 . . . . . . . . 5303 1 589 . 1 1 55 55 ILE HD11 H 1 0.810 . . 1 . . . . . . . . 5303 1 590 . 1 1 55 55 ILE HD12 H 1 0.810 . . 1 . . . . . . . . 5303 1 591 . 1 1 55 55 ILE HD13 H 1 0.810 . . 1 . . . . . . . . 5303 1 592 . 1 1 55 55 ILE CG2 C 13 18.734 . . 2 . . . . . . . . 5303 1 593 . 1 1 55 55 ILE HG21 H 1 0.898 . . 4 . . . . . . . . 5303 1 594 . 1 1 55 55 ILE HG22 H 1 0.898 . . 4 . . . . . . . . 5303 1 595 . 1 1 55 55 ILE HG23 H 1 0.898 . . 4 . . . . . . . . 5303 1 596 . 1 1 56 56 ARG N N 15 117.285 . . 1 . . . . . . . . 5303 1 597 . 1 1 56 56 ARG H H 1 9.048 . . 1 . . . . . . . . 5303 1 598 . 1 1 56 56 ARG CA C 13 57.104 . . 1 . . . . . . . . 5303 1 599 . 1 1 56 56 ARG HA H 1 4.457 . . 1 . . . . . . . . 5303 1 600 . 1 1 56 56 ARG CB C 13 27.423 . . 1 . . . . . . . . 5303 1 601 . 1 1 56 56 ARG HB3 H 1 1.841 . . 2 . . . . . . . . 5303 1 602 . 1 1 56 56 ARG HB2 H 1 2.346 . . 2 . . . . . . . . 5303 1 603 . 1 1 57 57 MET N N 15 129.731 . . 1 . . . . . . . . 5303 1 604 . 1 1 57 57 MET H H 1 7.583 . . 1 . . . . . . . . 5303 1 605 . 1 1 57 57 MET CA C 13 53.782 . . 1 . . . . . . . . 5303 1 606 . 1 1 57 57 MET HA H 1 4.756 . . 1 . . . . . . . . 5303 1 607 . 1 1 57 57 MET CB C 13 37.044 . . 1 . . . . . . . . 5303 1 608 . 1 1 57 57 MET HB3 H 1 2.142 . . 1 . . . . . . . . 5303 1 609 . 1 1 57 57 MET HB2 H 1 2.142 . . 1 . . . . . . . . 5303 1 610 . 1 1 58 58 PRO CA C 13 63.549 . . 1 . . . . . . . . 5303 1 611 . 1 1 58 58 PRO HA H 1 4.427 . . 1 . . . . . . . . 5303 1 612 . 1 1 58 58 PRO CB C 13 31.839 . . 1 . . . . . . . . 5303 1 613 . 1 1 58 58 PRO HB3 H 1 2.322 . . 1 . . . . . . . . 5303 1 614 . 1 1 58 58 PRO HB2 H 1 2.322 . . 1 . . . . . . . . 5303 1 615 . 1 1 58 58 PRO CG C 13 29.593 . . 1 . . . . . . . . 5303 1 616 . 1 1 58 58 PRO HG3 H 1 1.983 . . 2 . . . . . . . . 5303 1 617 . 1 1 58 58 PRO HG2 H 1 2.062 . . 2 . . . . . . . . 5303 1 618 . 1 1 58 58 PRO CD C 13 50.621 . . 1 . . . . . . . . 5303 1 619 . 1 1 58 58 PRO HD3 H 1 3.840 . . 1 . . . . . . . . 5303 1 620 . 1 1 58 58 PRO HD2 H 1 3.840 . . 1 . . . . . . . . 5303 1 621 . 1 1 59 59 GLY N N 15 112.585 . . 1 . . . . . . . . 5303 1 622 . 1 1 59 59 GLY H H 1 8.729 . . 1 . . . . . . . . 5303 1 623 . 1 1 59 59 GLY CA C 13 46.453 . . 1 . . . . . . . . 5303 1 624 . 1 1 59 59 GLY HA3 H 1 3.538 . . 2 . . . . . . . . 5303 1 625 . 1 1 59 59 GLY HA2 H 1 4.261 . . 2 . . . . . . . . 5303 1 626 . 1 1 60 60 MET N N 15 124.576 . . 1 . . . . . . . . 5303 1 627 . 1 1 60 60 MET H H 1 7.871 . . 1 . . . . . . . . 5303 1 628 . 1 1 60 60 MET CA C 13 56.284 . . 1 . . . . . . . . 5303 1 629 . 1 1 60 60 MET HA H 1 4.390 . . 1 . . . . . . . . 5303 1 630 . 1 1 60 60 MET CB C 13 35.375 . . 1 . . . . . . . . 5303 1 631 . 1 1 60 60 MET HB3 H 1 1.792 . . 2 . . . . . . . . 5303 1 632 . 1 1 60 60 MET HB2 H 1 2.196 . . 2 . . . . . . . . 5303 1 633 . 1 1 60 60 MET CG C 13 31.044 . . 1 . . . . . . . . 5303 1 634 . 1 1 60 60 MET HG3 H 1 2.460 . . 2 . . . . . . . . 5303 1 635 . 1 1 60 60 MET HG2 H 1 2.571 . . 2 . . . . . . . . 5303 1 636 . 1 1 61 61 ASP N N 15 125.282 . . 1 . . . . . . . . 5303 1 637 . 1 1 61 61 ASP H H 1 8.472 . . 1 . . . . . . . . 5303 1 638 . 1 1 61 61 ASP CA C 13 53.453 . . 1 . . . . . . . . 5303 1 639 . 1 1 61 61 ASP HA H 1 4.914 . . 1 . . . . . . . . 5303 1 640 . 1 1 61 61 ASP CB C 13 42.679 . . 1 . . . . . . . . 5303 1 641 . 1 1 61 61 ASP HB3 H 1 2.831 . . 2 . . . . . . . . 5303 1 642 . 1 1 61 61 ASP HB2 H 1 3.389 . . 2 . . . . . . . . 5303 1 643 . 1 1 62 62 GLY N N 15 105.314 . . 1 . . . . . . . . 5303 1 644 . 1 1 62 62 GLY H H 1 10.223 . . 1 . . . . . . . . 5303 1 645 . 1 1 62 62 GLY CA C 13 46.652 . . 1 . . . . . . . . 5303 1 646 . 1 1 62 62 GLY HA3 H 1 3.773 . . 2 . . . . . . . . 5303 1 647 . 1 1 62 62 GLY HA2 H 1 4.126 . . 2 . . . . . . . . 5303 1 648 . 1 1 63 63 LEU N N 15 120.569 . . 1 . . . . . . . . 5303 1 649 . 1 1 63 63 LEU H H 1 8.172 . . 1 . . . . . . . . 5303 1 650 . 1 1 63 63 LEU CA C 13 57.220 . . 1 . . . . . . . . 5303 1 651 . 1 1 63 63 LEU HA H 1 4.176 . . 1 . . . . . . . . 5303 1 652 . 1 1 63 63 LEU CB C 13 40.014 . . 1 . . . . . . . . 5303 1 653 . 1 1 63 63 LEU HB3 H 1 1.694 . . 1 . . . . . . . . 5303 1 654 . 1 1 63 63 LEU HB2 H 1 1.694 . . 1 . . . . . . . . 5303 1 655 . 1 1 63 63 LEU CG C 13 26.749 . . 1 . . . . . . . . 5303 1 656 . 1 1 63 63 LEU HG H 1 1.634 . . 1 . . . . . . . . 5303 1 657 . 1 1 63 63 LEU CD1 C 13 24.311 . . 2 . . . . . . . . 5303 1 658 . 1 1 63 63 LEU HD11 H 1 0.796 . . 4 . . . . . . . . 5303 1 659 . 1 1 63 63 LEU HD12 H 1 0.796 . . 4 . . . . . . . . 5303 1 660 . 1 1 63 63 LEU HD13 H 1 0.796 . . 4 . . . . . . . . 5303 1 661 . 1 1 63 63 LEU CD2 C 13 24.108 . . 2 . . . . . . . . 5303 1 662 . 1 1 63 63 LEU HD21 H 1 1.015 . . 4 . . . . . . . . 5303 1 663 . 1 1 63 63 LEU HD22 H 1 1.015 . . 4 . . . . . . . . 5303 1 664 . 1 1 63 63 LEU HD23 H 1 1.015 . . 4 . . . . . . . . 5303 1 665 . 1 1 64 64 ALA N N 15 126.398 . . 1 . . . . . . . . 5303 1 666 . 1 1 64 64 ALA H H 1 8.361 . . 1 . . . . . . . . 5303 1 667 . 1 1 64 64 ALA CA C 13 55.159 . . 1 . . . . . . . . 5303 1 668 . 1 1 64 64 ALA HA H 1 4.152 . . 1 . . . . . . . . 5303 1 669 . 1 1 64 64 ALA CB C 13 18.217 . . 1 . . . . . . . . 5303 1 670 . 1 1 64 64 ALA HB1 H 1 1.545 . . 1 . . . . . . . . 5303 1 671 . 1 1 64 64 ALA HB2 H 1 1.545 . . 1 . . . . . . . . 5303 1 672 . 1 1 64 64 ALA HB3 H 1 1.545 . . 1 . . . . . . . . 5303 1 673 . 1 1 66 66 LEU H H 1 8.427 . . 1 . . . . . . . . 5303 1 674 . 1 1 66 66 LEU CA C 13 58.035 . . 1 . . . . . . . . 5303 1 675 . 1 1 66 66 LEU CB C 13 42.042 . . 1 . . . . . . . . 5303 1 676 . 1 1 66 66 LEU HB3 H 1 1.670 . . 2 . . . . . . . . 5303 1 677 . 1 1 66 66 LEU HB2 H 1 1.730 . . 2 . . . . . . . . 5303 1 678 . 1 1 67 67 LYS N N 15 120.986 . . 1 . . . . . . . . 5303 1 679 . 1 1 67 67 LYS H H 1 8.271 . . 1 . . . . . . . . 5303 1 680 . 1 1 67 67 LYS CA C 13 58.927 . . 1 . . . . . . . . 5303 1 681 . 1 1 67 67 LYS HA H 1 3.889 . . 1 . . . . . . . . 5303 1 682 . 1 1 67 67 LYS CB C 13 32.337 . . 1 . . . . . . . . 5303 1 683 . 1 1 67 67 LYS HB3 H 1 1.979 . . 1 . . . . . . . . 5303 1 684 . 1 1 67 67 LYS HB2 H 1 1.979 . . 1 . . . . . . . . 5303 1 685 . 1 1 68 68 GLN N N 15 117.039 . . 1 . . . . . . . . 5303 1 686 . 1 1 68 68 GLN H H 1 7.756 . . 1 . . . . . . . . 5303 1 687 . 1 1 68 68 GLN CA C 13 58.649 . . 1 . . . . . . . . 5303 1 688 . 1 1 68 68 GLN HA H 1 4.089 . . 1 . . . . . . . . 5303 1 689 . 1 1 68 68 GLN CB C 13 29.298 . . 1 . . . . . . . . 5303 1 690 . 1 1 68 68 GLN HB3 H 1 2.213 . . 1 . . . . . . . . 5303 1 691 . 1 1 68 68 GLN HB2 H 1 2.213 . . 1 . . . . . . . . 5303 1 692 . 1 1 68 68 GLN CG C 13 33.851 . . 1 . . . . . . . . 5303 1 693 . 1 1 68 68 GLN HG3 H 1 2.469 . . 1 . . . . . . . . 5303 1 694 . 1 1 68 68 GLN HG2 H 1 2.469 . . 1 . . . . . . . . 5303 1 695 . 1 1 69 69 ILE N N 15 120.803 . . 1 . . . . . . . . 5303 1 696 . 1 1 69 69 ILE H H 1 8.996 . . 1 . . . . . . . . 5303 1 697 . 1 1 69 69 ILE CA C 13 65.222 . . 1 . . . . . . . . 5303 1 698 . 1 1 69 69 ILE HA H 1 3.606 . . 1 . . . . . . . . 5303 1 699 . 1 1 69 69 ILE CB C 13 37.109 . . 1 . . . . . . . . 5303 1 700 . 1 1 69 69 ILE HB H 1 2.023 . . 1 . . . . . . . . 5303 1 701 . 1 1 69 69 ILE CG1 C 13 29.489 . . 2 . . . . . . . . 5303 1 702 . 1 1 69 69 ILE HG13 H 1 1.129 . . 9 . . . . . . . . 5303 1 703 . 1 1 69 69 ILE HG12 H 1 1.695 . . 9 . . . . . . . . 5303 1 704 . 1 1 69 69 ILE CD1 C 13 14.202 . . 1 . . . . . . . . 5303 1 705 . 1 1 69 69 ILE HD11 H 1 0.706 . . 1 . . . . . . . . 5303 1 706 . 1 1 69 69 ILE HD12 H 1 0.706 . . 1 . . . . . . . . 5303 1 707 . 1 1 69 69 ILE HD13 H 1 0.706 . . 1 . . . . . . . . 5303 1 708 . 1 1 69 69 ILE CG2 C 13 18.165 . . 2 . . . . . . . . 5303 1 709 . 1 1 69 69 ILE HG21 H 1 0.924 . . 4 . . . . . . . . 5303 1 710 . 1 1 69 69 ILE HG22 H 1 0.924 . . 4 . . . . . . . . 5303 1 711 . 1 1 69 69 ILE HG23 H 1 0.924 . . 4 . . . . . . . . 5303 1 712 . 1 1 70 70 LYS N N 15 118.117 . . 1 . . . . . . . . 5303 1 713 . 1 1 70 70 LYS H H 1 8.658 . . 1 . . . . . . . . 5303 1 714 . 1 1 70 70 LYS CA C 13 57.845 . . 1 . . . . . . . . 5303 1 715 . 1 1 70 70 LYS HA H 1 3.980 . . 1 . . . . . . . . 5303 1 716 . 1 1 70 70 LYS CB C 13 31.297 . . 1 . . . . . . . . 5303 1 717 . 1 1 70 70 LYS HB3 H 1 1.874 . . 2 . . . . . . . . 5303 1 718 . 1 1 70 70 LYS HB2 H 1 2.107 . . 2 . . . . . . . . 5303 1 719 . 1 1 70 70 LYS CG C 13 24.872 . . 1 . . . . . . . . 5303 1 720 . 1 1 70 70 LYS HG3 H 1 1.706 . . 1 . . . . . . . . 5303 1 721 . 1 1 70 70 LYS HG2 H 1 1.706 . . 1 . . . . . . . . 5303 1 722 . 1 1 71 71 GLN N N 15 115.082 . . 1 . . . . . . . . 5303 1 723 . 1 1 71 71 GLN H H 1 7.337 . . 1 . . . . . . . . 5303 1 724 . 1 1 71 71 GLN CA C 13 58.032 . . 1 . . . . . . . . 5303 1 725 . 1 1 71 71 GLN HA H 1 4.100 . . 1 . . . . . . . . 5303 1 726 . 1 1 71 71 GLN CB C 13 28.780 . . 1 . . . . . . . . 5303 1 727 . 1 1 71 71 GLN HB3 H 1 2.169 . . 1 . . . . . . . . 5303 1 728 . 1 1 71 71 GLN HB2 H 1 2.169 . . 1 . . . . . . . . 5303 1 729 . 1 1 71 71 GLN CG C 13 34.051 . . 1 . . . . . . . . 5303 1 730 . 1 1 71 71 GLN HG3 H 1 2.425 . . 2 . . . . . . . . 5303 1 731 . 1 1 71 71 GLN HG2 H 1 2.573 . . 2 . . . . . . . . 5303 1 732 . 1 1 71 71 GLN NE2 N 15 111.341 . . 1 . . . . . . . . 5303 1 733 . 1 1 71 71 GLN HE21 H 1 7.435 . . 2 . . . . . . . . 5303 1 734 . 1 1 71 71 GLN HE22 H 1 6.862 . . 2 . . . . . . . . 5303 1 735 . 1 1 72 72 ARG N N 15 116.430 . . 1 . . . . . . . . 5303 1 736 . 1 1 72 72 ARG H H 1 7.335 . . 1 . . . . . . . . 5303 1 737 . 1 1 72 72 ARG CA C 13 57.515 . . 1 . . . . . . . . 5303 1 738 . 1 1 72 72 ARG HA H 1 4.166 . . 1 . . . . . . . . 5303 1 739 . 1 1 72 72 ARG CB C 13 31.893 . . 1 . . . . . . . . 5303 1 740 . 1 1 72 72 ARG HB3 H 1 1.583 . . 1 . . . . . . . . 5303 1 741 . 1 1 72 72 ARG HB2 H 1 1.583 . . 1 . . . . . . . . 5303 1 742 . 1 1 72 72 ARG CG C 13 27.358 . . 1 . . . . . . . . 5303 1 743 . 1 1 72 72 ARG HG3 H 1 1.565 . . 1 . . . . . . . . 5303 1 744 . 1 1 72 72 ARG HG2 H 1 1.565 . . 1 . . . . . . . . 5303 1 745 . 1 1 72 72 ARG CD C 13 43.406 . . 1 . . . . . . . . 5303 1 746 . 1 1 72 72 ARG HD3 H 1 3.040 . . 1 . . . . . . . . 5303 1 747 . 1 1 72 72 ARG HD2 H 1 3.040 . . 1 . . . . . . . . 5303 1 748 . 1 1 73 73 HIS N N 15 117.120 . . 1 . . . . . . . . 5303 1 749 . 1 1 73 73 HIS H H 1 8.899 . . 1 . . . . . . . . 5303 1 750 . 1 1 73 73 HIS CA C 13 53.157 . . 1 . . . . . . . . 5303 1 751 . 1 1 73 73 HIS HA H 1 5.042 . . 1 . . . . . . . . 5303 1 752 . 1 1 73 73 HIS CB C 13 30.512 . . 1 . . . . . . . . 5303 1 753 . 1 1 73 73 HIS HB3 H 1 2.975 . . 1 . . . . . . . . 5303 1 754 . 1 1 73 73 HIS HB2 H 1 2.975 . . 1 . . . . . . . . 5303 1 755 . 1 1 73 73 HIS HD2 H 1 6.637 . . 2 . . . . . . . . 5303 1 756 . 1 1 73 73 HIS HE1 H 1 7.791 . . 2 . . . . . . . . 5303 1 757 . 1 1 74 74 PRO CA C 13 65.162 . . 1 . . . . . . . . 5303 1 758 . 1 1 74 74 PRO HA H 1 4.537 . . 1 . . . . . . . . 5303 1 759 . 1 1 74 74 PRO CB C 13 32.113 . . 1 . . . . . . . . 5303 1 760 . 1 1 74 74 PRO HB3 H 1 1.952 . . 2 . . . . . . . . 5303 1 761 . 1 1 74 74 PRO HB2 H 1 2.473 . . 2 . . . . . . . . 5303 1 762 . 1 1 74 74 PRO CG C 13 27.155 . . 1 . . . . . . . . 5303 1 763 . 1 1 74 74 PRO HG3 H 1 1.939 . . 2 . . . . . . . . 5303 1 764 . 1 1 74 74 PRO HG2 H 1 2.059 . . 2 . . . . . . . . 5303 1 765 . 1 1 74 74 PRO CD C 13 49.963 . . 1 . . . . . . . . 5303 1 766 . 1 1 74 74 PRO HD3 H 1 3.287 . . 2 . . . . . . . . 5303 1 767 . 1 1 74 74 PRO HD2 H 1 3.688 . . 2 . . . . . . . . 5303 1 768 . 1 1 75 75 MET N N 15 114.912 . . 1 . . . . . . . . 5303 1 769 . 1 1 75 75 MET H H 1 8.724 . . 1 . . . . . . . . 5303 1 770 . 1 1 75 75 MET CA C 13 54.143 . . 1 . . . . . . . . 5303 1 771 . 1 1 75 75 MET HA H 1 4.634 . . 1 . . . . . . . . 5303 1 772 . 1 1 75 75 MET CB C 13 31.415 . . 1 . . . . . . . . 5303 1 773 . 1 1 75 75 MET HB3 H 1 2.006 . . 2 . . . . . . . . 5303 1 774 . 1 1 75 75 MET HB2 H 1 2.284 . . 2 . . . . . . . . 5303 1 775 . 1 1 75 75 MET CG C 13 32.588 . . 1 . . . . . . . . 5303 1 776 . 1 1 75 75 MET HG3 H 1 2.506 . . 2 . . . . . . . . 5303 1 777 . 1 1 75 75 MET HG2 H 1 2.726 . . 2 . . . . . . . . 5303 1 778 . 1 1 76 76 LEU N N 15 125.888 . . 1 . . . . . . . . 5303 1 779 . 1 1 76 76 LEU H H 1 7.421 . . 1 . . . . . . . . 5303 1 780 . 1 1 76 76 LEU CA C 13 53.031 . . 1 . . . . . . . . 5303 1 781 . 1 1 76 76 LEU HA H 1 4.334 . . 1 . . . . . . . . 5303 1 782 . 1 1 76 76 LEU CB C 13 43.597 . . 1 . . . . . . . . 5303 1 783 . 1 1 76 76 LEU HB3 H 1 1.331 . . 2 . . . . . . . . 5303 1 784 . 1 1 76 76 LEU HB2 H 1 1.850 . . 2 . . . . . . . . 5303 1 785 . 1 1 76 76 LEU CG C 13 26.457 . . 1 . . . . . . . . 5303 1 786 . 1 1 76 76 LEU HG H 1 1.270 . . 1 . . . . . . . . 5303 1 787 . 1 1 76 76 LEU CD1 C 13 25.649 . . 2 . . . . . . . . 5303 1 788 . 1 1 76 76 LEU HD11 H 1 0.450 . . 4 . . . . . . . . 5303 1 789 . 1 1 76 76 LEU HD12 H 1 0.450 . . 4 . . . . . . . . 5303 1 790 . 1 1 76 76 LEU HD13 H 1 0.450 . . 4 . . . . . . . . 5303 1 791 . 1 1 76 76 LEU CD2 C 13 24.418 . . 2 . . . . . . . . 5303 1 792 . 1 1 76 76 LEU HD21 H 1 0.450 . . 4 . . . . . . . . 5303 1 793 . 1 1 76 76 LEU HD22 H 1 0.450 . . 4 . . . . . . . . 5303 1 794 . 1 1 76 76 LEU HD23 H 1 0.450 . . 4 . . . . . . . . 5303 1 795 . 1 1 77 77 PRO CA C 13 63.111 . . 1 . . . . . . . . 5303 1 796 . 1 1 77 77 PRO HA H 1 4.383 . . 1 . . . . . . . . 5303 1 797 . 1 1 77 77 PRO CB C 13 31.717 . . 1 . . . . . . . . 5303 1 798 . 1 1 77 77 PRO HB3 H 1 1.898 . . 2 . . . . . . . . 5303 1 799 . 1 1 77 77 PRO HB2 H 1 2.301 . . 2 . . . . . . . . 5303 1 800 . 1 1 77 77 PRO CG C 13 27.358 . . 1 . . . . . . . . 5303 1 801 . 1 1 77 77 PRO HG3 H 1 2.007 . . 1 . . . . . . . . 5303 1 802 . 1 1 77 77 PRO HG2 H 1 2.007 . . 1 . . . . . . . . 5303 1 803 . 1 1 77 77 PRO CD C 13 50.516 . . 1 . . . . . . . . 5303 1 804 . 1 1 77 77 PRO HD3 H 1 3.627 . . 2 . . . . . . . . 5303 1 805 . 1 1 77 77 PRO HD2 H 1 3.805 . . 2 . . . . . . . . 5303 1 806 . 1 1 78 78 VAL N N 15 123.121 . . 1 . . . . . . . . 5303 1 807 . 1 1 78 78 VAL H H 1 8.447 . . 1 . . . . . . . . 5303 1 808 . 1 1 78 78 VAL CA C 13 60.212 . . 1 . . . . . . . . 5303 1 809 . 1 1 78 78 VAL HA H 1 5.129 . . 1 . . . . . . . . 5303 1 810 . 1 1 78 78 VAL CB C 13 34.468 . . 1 . . . . . . . . 5303 1 811 . 1 1 78 78 VAL HB H 1 1.921 . . 1 . . . . . . . . 5303 1 812 . 1 1 78 78 VAL CG2 C 13 21.230 . . 2 . . . . . . . . 5303 1 813 . 1 1 78 78 VAL HG21 H 1 0.806 . . 4 . . . . . . . . 5303 1 814 . 1 1 78 78 VAL HG22 H 1 0.806 . . 4 . . . . . . . . 5303 1 815 . 1 1 78 78 VAL HG23 H 1 0.806 . . 4 . . . . . . . . 5303 1 816 . 1 1 78 78 VAL CG1 C 13 21.264 . . 2 . . . . . . . . 5303 1 817 . 1 1 78 78 VAL HG11 H 1 0.970 . . 4 . . . . . . . . 5303 1 818 . 1 1 78 78 VAL HG12 H 1 0.970 . . 4 . . . . . . . . 5303 1 819 . 1 1 78 78 VAL HG13 H 1 0.970 . . 4 . . . . . . . . 5303 1 820 . 1 1 79 79 ILE N N 15 129.253 . . 1 . . . . . . . . 5303 1 821 . 1 1 79 79 ILE H H 1 9.510 . . 1 . . . . . . . . 5303 1 822 . 1 1 79 79 ILE CA C 13 59.411 . . 1 . . . . . . . . 5303 1 823 . 1 1 79 79 ILE HA H 1 4.525 . . 1 . . . . . . . . 5303 1 824 . 1 1 79 79 ILE CB C 13 40.014 . . 1 . . . . . . . . 5303 1 825 . 1 1 79 79 ILE HB H 1 1.651 . . 1 . . . . . . . . 5303 1 826 . 1 1 79 79 ILE HG13 H 1 0.845 . . 9 . . . . . . . . 5303 1 827 . 1 1 79 79 ILE HG12 H 1 0.964 . . 9 . . . . . . . . 5303 1 828 . 1 1 79 79 ILE CD1 C 13 9.703 . . 1 . . . . . . . . 5303 1 829 . 1 1 79 79 ILE HD11 H 1 0.750 . . 1 . . . . . . . . 5303 1 830 . 1 1 79 79 ILE HD12 H 1 0.750 . . 1 . . . . . . . . 5303 1 831 . 1 1 79 79 ILE HD13 H 1 0.750 . . 1 . . . . . . . . 5303 1 832 . 1 1 79 79 ILE CG2 C 13 18.166 . . 2 . . . . . . . . 5303 1 833 . 1 1 79 79 ILE HG21 H 1 0.664 . . 4 . . . . . . . . 5303 1 834 . 1 1 79 79 ILE HG22 H 1 0.664 . . 4 . . . . . . . . 5303 1 835 . 1 1 79 79 ILE HG23 H 1 0.664 . . 4 . . . . . . . . 5303 1 836 . 1 1 80 80 ILE N N 15 128.438 . . 1 . . . . . . . . 5303 1 837 . 1 1 80 80 ILE H H 1 7.984 . . 1 . . . . . . . . 5303 1 838 . 1 1 80 80 ILE CA C 13 56.544 . . 1 . . . . . . . . 5303 1 839 . 1 1 80 80 ILE HA H 1 5.312 . . 1 . . . . . . . . 5303 1 840 . 1 1 80 80 ILE CB C 13 38.054 . . 1 . . . . . . . . 5303 1 841 . 1 1 80 80 ILE HB H 1 1.909 . . 1 . . . . . . . . 5303 1 842 . 1 1 80 80 ILE CG1 C 13 27.248 . . 2 . . . . . . . . 5303 1 843 . 1 1 80 80 ILE HG13 H 1 1.146 . . 9 . . . . . . . . 5303 1 844 . 1 1 80 80 ILE HG12 H 1 1.280 . . 9 . . . . . . . . 5303 1 845 . 1 1 80 80 ILE CD1 C 13 11.300 . . 1 . . . . . . . . 5303 1 846 . 1 1 80 80 ILE HD11 H 1 0.500 . . 1 . . . . . . . . 5303 1 847 . 1 1 80 80 ILE HD12 H 1 0.500 . . 1 . . . . . . . . 5303 1 848 . 1 1 80 80 ILE HD13 H 1 0.500 . . 1 . . . . . . . . 5303 1 849 . 1 1 80 80 ILE CG2 C 13 17.837 . . 2 . . . . . . . . 5303 1 850 . 1 1 80 80 ILE HG21 H 1 0.830 . . 4 . . . . . . . . 5303 1 851 . 1 1 80 80 ILE HG22 H 1 0.830 . . 4 . . . . . . . . 5303 1 852 . 1 1 80 80 ILE HG23 H 1 0.830 . . 4 . . . . . . . . 5303 1 853 . 1 1 81 81 MET N N 15 124.243 . . 1 . . . . . . . . 5303 1 854 . 1 1 81 81 MET H H 1 9.111 . . 1 . . . . . . . . 5303 1 855 . 1 1 81 81 MET CA C 13 53.563 . . 1 . . . . . . . . 5303 1 856 . 1 1 81 81 MET HA H 1 5.545 . . 1 . . . . . . . . 5303 1 857 . 1 1 81 81 MET CB C 13 36.579 . . 1 . . . . . . . . 5303 1 858 . 1 1 81 81 MET HB3 H 1 2.364 . . 2 . . . . . . . . 5303 1 859 . 1 1 81 81 MET HB2 H 1 2.501 . . 2 . . . . . . . . 5303 1 860 . 1 1 81 81 MET CG C 13 35.555 . . 1 . . . . . . . . 5303 1 861 . 1 1 81 81 MET HG3 H 1 1.816 . . 2 . . . . . . . . 5303 1 862 . 1 1 81 81 MET HG2 H 1 2.000 . . 2 . . . . . . . . 5303 1 863 . 1 1 82 82 THR N N 15 108.386 . . 1 . . . . . . . . 5303 1 864 . 1 1 82 82 THR H H 1 7.153 . . 1 . . . . . . . . 5303 1 865 . 1 1 82 82 THR CA C 13 60.768 . . 1 . . . . . . . . 5303 1 866 . 1 1 82 82 THR HA H 1 5.190 . . 1 . . . . . . . . 5303 1 867 . 1 1 82 82 THR CB C 13 71.033 . . 1 . . . . . . . . 5303 1 868 . 1 1 82 82 THR HB H 1 3.944 . . 1 . . . . . . . . 5303 1 869 . 1 1 82 82 THR CG2 C 13 18.623 . . 1 . . . . . . . . 5303 1 870 . 1 1 82 82 THR HG21 H 1 1.168 . . 1 . . . . . . . . 5303 1 871 . 1 1 82 82 THR HG22 H 1 1.168 . . 1 . . . . . . . . 5303 1 872 . 1 1 82 82 THR HG23 H 1 1.168 . . 1 . . . . . . . . 5303 1 873 . 1 1 83 83 ALA CA C 13 52.665 . . 1 . . . . . . . . 5303 1 874 . 1 1 83 83 ALA HA H 1 4.757 . . 1 . . . . . . . . 5303 1 875 . 1 1 83 83 ALA CB C 13 19.042 . . 1 . . . . . . . . 5303 1 876 . 1 1 83 83 ALA HB1 H 1 1.374 . . 1 . . . . . . . . 5303 1 877 . 1 1 83 83 ALA HB2 H 1 1.374 . . 1 . . . . . . . . 5303 1 878 . 1 1 83 83 ALA HB3 H 1 1.374 . . 1 . . . . . . . . 5303 1 879 . 1 1 84 84 HIS N N 15 122.046 . . 1 . . . . . . . . 5303 1 880 . 1 1 84 84 HIS H H 1 8.912 . . 1 . . . . . . . . 5303 1 881 . 1 1 84 84 HIS CA C 13 57.017 . . 1 . . . . . . . . 5303 1 882 . 1 1 84 84 HIS HA H 1 4.688 . . 1 . . . . . . . . 5303 1 883 . 1 1 84 84 HIS CB C 13 28.559 . . 1 . . . . . . . . 5303 1 884 . 1 1 84 84 HIS HB3 H 1 3.225 . . 1 . . . . . . . . 5303 1 885 . 1 1 84 84 HIS HB2 H 1 3.225 . . 1 . . . . . . . . 5303 1 886 . 1 1 84 84 HIS HD2 H 1 7.212 . . 2 . . . . . . . . 5303 1 887 . 1 1 84 84 HIS HE1 H 1 8.016 . . 2 . . . . . . . . 5303 1 888 . 1 1 85 85 SER N N 15 121.390 . . 1 . . . . . . . . 5303 1 889 . 1 1 85 85 SER H H 1 8.402 . . 1 . . . . . . . . 5303 1 890 . 1 1 85 85 SER CA C 13 58.235 . . 1 . . . . . . . . 5303 1 891 . 1 1 85 85 SER HA H 1 4.435 . . 1 . . . . . . . . 5303 1 892 . 1 1 85 85 SER CB C 13 63.923 . . 1 . . . . . . . . 5303 1 893 . 1 1 85 85 SER HB3 H 1 3.913 . . 1 . . . . . . . . 5303 1 894 . 1 1 85 85 SER HB2 H 1 3.913 . . 1 . . . . . . . . 5303 1 895 . 1 1 86 86 ASP N N 15 121.880 . . 1 . . . . . . . . 5303 1 896 . 1 1 86 86 ASP H H 1 8.513 . . 1 . . . . . . . . 5303 1 897 . 1 1 86 86 ASP CA C 13 55.508 . . 1 . . . . . . . . 5303 1 898 . 1 1 86 86 ASP HA H 1 4.765 . . 1 . . . . . . . . 5303 1 899 . 1 1 87 87 LEU CA C 13 57.378 . . 1 . . . . . . . . 5303 1 900 . 1 1 87 87 LEU HA H 1 4.098 . . 1 . . . . . . . . 5303 1 901 . 1 1 87 87 LEU CB C 13 41.908 . . 1 . . . . . . . . 5303 1 902 . 1 1 87 87 LEU HB3 H 1 1.646 . . 2 . . . . . . . . 5303 1 903 . 1 1 87 87 LEU HB2 H 1 1.736 . . 2 . . . . . . . . 5303 1 904 . 1 1 87 87 LEU CD1 C 13 25.733 . . 1 . . . . . . . . 5303 1 905 . 1 1 87 87 LEU HD11 H 1 0.903 . . 2 . . . . . . . . 5303 1 906 . 1 1 87 87 LEU HD12 H 1 0.903 . . 2 . . . . . . . . 5303 1 907 . 1 1 87 87 LEU HD13 H 1 0.903 . . 2 . . . . . . . . 5303 1 908 . 1 1 87 87 LEU CD2 C 13 23.701 . . 1 . . . . . . . . 5303 1 909 . 1 1 87 87 LEU HD21 H 1 0.627 . . 4 . . . . . . . . 5303 1 910 . 1 1 87 87 LEU HD22 H 1 0.627 . . 4 . . . . . . . . 5303 1 911 . 1 1 87 87 LEU HD23 H 1 0.627 . . 4 . . . . . . . . 5303 1 912 . 1 1 88 88 ASP N N 15 117.968 . . 1 . . . . . . . . 5303 1 913 . 1 1 88 88 ASP H H 1 8.371 . . 1 . . . . . . . . 5303 1 914 . 1 1 88 88 ASP CA C 13 56.902 . . 1 . . . . . . . . 5303 1 915 . 1 1 88 88 ASP HA H 1 4.395 . . 1 . . . . . . . . 5303 1 916 . 1 1 88 88 ASP CB C 13 40.359 . . 1 . . . . . . . . 5303 1 917 . 1 1 88 88 ASP HB3 H 1 2.676 . . 1 . . . . . . . . 5303 1 918 . 1 1 88 88 ASP HB2 H 1 2.676 . . 1 . . . . . . . . 5303 1 919 . 1 1 89 89 ALA N N 15 122.939 . . 1 . . . . . . . . 5303 1 920 . 1 1 89 89 ALA H H 1 7.974 . . 1 . . . . . . . . 5303 1 921 . 1 1 89 89 ALA CA C 13 54.417 . . 1 . . . . . . . . 5303 1 922 . 1 1 89 89 ALA HA H 1 4.094 . . 1 . . . . . . . . 5303 1 923 . 1 1 89 89 ALA CB C 13 18.033 . . 1 . . . . . . . . 5303 1 924 . 1 1 89 89 ALA HB1 H 1 1.530 . . 1 . . . . . . . . 5303 1 925 . 1 1 89 89 ALA HB2 H 1 1.530 . . 1 . . . . . . . . 5303 1 926 . 1 1 89 89 ALA HB3 H 1 1.530 . . 1 . . . . . . . . 5303 1 927 . 1 1 90 90 ALA N N 15 120.161 . . 1 . . . . . . . . 5303 1 928 . 1 1 90 90 ALA H H 1 7.565 . . 1 . . . . . . . . 5303 1 929 . 1 1 90 90 ALA CA C 13 54.970 . . 1 . . . . . . . . 5303 1 930 . 1 1 90 90 ALA HA H 1 3.319 . . 1 . . . . . . . . 5303 1 931 . 1 1 90 90 ALA CB C 13 17.973 . . 1 . . . . . . . . 5303 1 932 . 1 1 90 90 ALA HB1 H 1 0.970 . . 1 . . . . . . . . 5303 1 933 . 1 1 90 90 ALA HB2 H 1 0.970 . . 1 . . . . . . . . 5303 1 934 . 1 1 90 90 ALA HB3 H 1 0.970 . . 1 . . . . . . . . 5303 1 935 . 1 1 91 91 VAL N N 15 119.232 . . 1 . . . . . . . . 5303 1 936 . 1 1 91 91 VAL H H 1 8.339 . . 1 . . . . . . . . 5303 1 937 . 1 1 91 91 VAL CA C 13 66.033 . . 1 . . . . . . . . 5303 1 938 . 1 1 91 91 VAL HA H 1 3.663 . . 1 . . . . . . . . 5303 1 939 . 1 1 91 91 VAL CB C 13 32.211 . . 1 . . . . . . . . 5303 1 940 . 1 1 91 91 VAL HB H 1 2.103 . . 1 . . . . . . . . 5303 1 941 . 1 1 91 91 VAL HG21 H 1 0.662 . . 4 . . . . . . . . 5303 1 942 . 1 1 91 91 VAL HG22 H 1 0.662 . . 4 . . . . . . . . 5303 1 943 . 1 1 91 91 VAL HG23 H 1 0.662 . . 4 . . . . . . . . 5303 1 944 . 1 1 91 91 VAL HG11 H 1 0.891 . . 4 . . . . . . . . 5303 1 945 . 1 1 91 91 VAL HG12 H 1 0.891 . . 4 . . . . . . . . 5303 1 946 . 1 1 91 91 VAL HG13 H 1 0.891 . . 4 . . . . . . . . 5303 1 947 . 1 1 92 92 SER N N 15 115.574 . . 1 . . . . . . . . 5303 1 948 . 1 1 92 92 SER H H 1 7.999 . . 1 . . . . . . . . 5303 1 949 . 1 1 92 92 SER CA C 13 61.689 . . 1 . . . . . . . . 5303 1 950 . 1 1 92 92 SER HA H 1 4.254 . . 1 . . . . . . . . 5303 1 951 . 1 1 92 92 SER CB C 13 62.908 . . 1 . . . . . . . . 5303 1 952 . 1 1 92 92 SER HB3 H 1 4.392 . . 1 . . . . . . . . 5303 1 953 . 1 1 92 92 SER HB2 H 1 4.392 . . 1 . . . . . . . . 5303 1 954 . 1 1 93 93 ALA N N 15 122.687 . . 1 . . . . . . . . 5303 1 955 . 1 1 93 93 ALA H H 1 8.268 . . 1 . . . . . . . . 5303 1 956 . 1 1 93 93 ALA CA C 13 54.985 . . 1 . . . . . . . . 5303 1 957 . 1 1 93 93 ALA HA H 1 3.804 . . 1 . . . . . . . . 5303 1 958 . 1 1 93 93 ALA CB C 13 17.201 . . 1 . . . . . . . . 5303 1 959 . 1 1 93 93 ALA HB1 H 1 1.327 . . 1 . . . . . . . . 5303 1 960 . 1 1 93 93 ALA HB2 H 1 1.327 . . 1 . . . . . . . . 5303 1 961 . 1 1 93 93 ALA HB3 H 1 1.327 . . 1 . . . . . . . . 5303 1 962 . 1 1 94 94 TYR N N 15 117.789 . . 1 . . . . . . . . 5303 1 963 . 1 1 94 94 TYR H H 1 8.104 . . 1 . . . . . . . . 5303 1 964 . 1 1 94 94 TYR CA C 13 62.023 . . 1 . . . . . . . . 5303 1 965 . 1 1 94 94 TYR HA H 1 4.188 . . 1 . . . . . . . . 5303 1 966 . 1 1 94 94 TYR CB C 13 38.019 . . 1 . . . . . . . . 5303 1 967 . 1 1 94 94 TYR HB3 H 1 2.852 . . 2 . . . . . . . . 5303 1 968 . 1 1 94 94 TYR HB2 H 1 3.024 . . 2 . . . . . . . . 5303 1 969 . 1 1 94 94 TYR CD1 C 13 133.375 . . 1 . . . . . . . . 5303 1 970 . 1 1 94 94 TYR HD1 H 1 6.936 . . 2 . . . . . . . . 5303 1 971 . 1 1 94 94 TYR CE1 C 13 118.136 . . 1 . . . . . . . . 5303 1 972 . 1 1 94 94 TYR HE1 H 1 6.654 . . 1 . . . . . . . . 5303 1 973 . 1 1 94 94 TYR CE2 C 13 118.136 . . 1 . . . . . . . . 5303 1 974 . 1 1 94 94 TYR HE2 H 1 6.654 . . 1 . . . . . . . . 5303 1 975 . 1 1 94 94 TYR CD2 C 13 133.375 . . 1 . . . . . . . . 5303 1 976 . 1 1 94 94 TYR HD2 H 1 6.932 . . 2 . . . . . . . . 5303 1 977 . 1 1 95 95 GLN N N 15 120.345 . . 1 . . . . . . . . 5303 1 978 . 1 1 95 95 GLN H H 1 8.617 . . 1 . . . . . . . . 5303 1 979 . 1 1 95 95 GLN CA C 13 59.007 . . 1 . . . . . . . . 5303 1 980 . 1 1 95 95 GLN HA H 1 3.999 . . 1 . . . . . . . . 5303 1 981 . 1 1 95 95 GLN CB C 13 28.519 . . 1 . . . . . . . . 5303 1 982 . 1 1 95 95 GLN HB3 H 1 2.315 . . 1 . . . . . . . . 5303 1 983 . 1 1 95 95 GLN HB2 H 1 2.315 . . 1 . . . . . . . . 5303 1 984 . 1 1 95 95 GLN CG C 13 34.611 . . 1 . . . . . . . . 5303 1 985 . 1 1 95 95 GLN HG3 H 1 2.685 . . 2 . . . . . . . . 5303 1 986 . 1 1 95 95 GLN HG2 H 1 2.483 . . 2 . . . . . . . . 5303 1 987 . 1 1 95 95 GLN NE2 N 15 111.396 . . 1 . . . . . . . . 5303 1 988 . 1 1 95 95 GLN HE21 H 1 7.512 . . 2 . . . . . . . . 5303 1 989 . 1 1 95 95 GLN HE22 H 1 6.870 . . 2 . . . . . . . . 5303 1 990 . 1 1 96 96 GLN N N 15 115.347 . . 1 . . . . . . . . 5303 1 991 . 1 1 96 96 GLN H H 1 7.869 . . 1 . . . . . . . . 5303 1 992 . 1 1 96 96 GLN CA C 13 55.573 . . 1 . . . . . . . . 5303 1 993 . 1 1 96 96 GLN HA H 1 4.349 . . 1 . . . . . . . . 5303 1 994 . 1 1 96 96 GLN CB C 13 29.593 . . 1 . . . . . . . . 5303 1 995 . 1 1 96 96 GLN HB3 H 1 1.956 . . 2 . . . . . . . . 5303 1 996 . 1 1 96 96 GLN HB2 H 1 2.151 . . 2 . . . . . . . . 5303 1 997 . 1 1 96 96 GLN CG C 13 34.055 . . 1 . . . . . . . . 5303 1 998 . 1 1 96 96 GLN HG3 H 1 2.379 . . 2 . . . . . . . . 5303 1 999 . 1 1 96 96 GLN HG2 H 1 2.478 . . 2 . . . . . . . . 5303 1 1000 . 1 1 96 96 GLN NE2 N 15 111.123 . . 1 . . . . . . . . 5303 1 1001 . 1 1 96 96 GLN HE21 H 1 7.322 . . 2 . . . . . . . . 5303 1 1002 . 1 1 96 96 GLN HE22 H 1 6.806 . . 2 . . . . . . . . 5303 1 1003 . 1 1 97 97 GLY N N 15 104.205 . . 1 . . . . . . . . 5303 1 1004 . 1 1 97 97 GLY H H 1 7.621 . . 1 . . . . . . . . 5303 1 1005 . 1 1 97 97 GLY CA C 13 45.874 . . 1 . . . . . . . . 5303 1 1006 . 1 1 97 97 GLY HA3 H 1 3.836 . . 2 . . . . . . . . 5303 1 1007 . 1 1 97 97 GLY HA2 H 1 4.348 . . 2 . . . . . . . . 5303 1 1008 . 1 1 98 98 ALA N N 15 123.610 . . 1 . . . . . . . . 5303 1 1009 . 1 1 98 98 ALA H H 1 8.439 . . 1 . . . . . . . . 5303 1 1010 . 1 1 98 98 ALA CA C 13 53.031 . . 1 . . . . . . . . 5303 1 1011 . 1 1 98 98 ALA HA H 1 4.325 . . 1 . . . . . . . . 5303 1 1012 . 1 1 98 98 ALA CB C 13 18.217 . . 1 . . . . . . . . 5303 1 1013 . 1 1 98 98 ALA HB1 H 1 1.243 . . 1 . . . . . . . . 5303 1 1014 . 1 1 98 98 ALA HB2 H 1 1.243 . . 1 . . . . . . . . 5303 1 1015 . 1 1 98 98 ALA HB3 H 1 1.243 . . 1 . . . . . . . . 5303 1 1016 . 1 1 99 99 PHE N N 15 123.726 . . 1 . . . . . . . . 5303 1 1017 . 1 1 99 99 PHE H H 1 9.566 . . 1 . . . . . . . . 5303 1 1018 . 1 1 99 99 PHE CA C 13 60.673 . . 1 . . . . . . . . 5303 1 1019 . 1 1 99 99 PHE HA H 1 4.302 . . 1 . . . . . . . . 5303 1 1020 . 1 1 99 99 PHE CB C 13 40.387 . . 1 . . . . . . . . 5303 1 1021 . 1 1 99 99 PHE HB3 H 1 3.434 . . 1 . . . . . . . . 5303 1 1022 . 1 1 99 99 PHE HB2 H 1 3.434 . . 1 . . . . . . . . 5303 1 1023 . 1 1 99 99 PHE HD1 H 1 7.171 . . 1 . . . . . . . . 5303 1 1024 . 1 1 99 99 PHE HD2 H 1 7.171 . . 1 . . . . . . . . 5303 1 1025 . 1 1 100 100 ASP N N 15 110.827 . . 1 . . . . . . . . 5303 1 1026 . 1 1 100 100 ASP H H 1 7.760 . . 1 . . . . . . . . 5303 1 1027 . 1 1 100 100 ASP CA C 13 52.548 . . 1 . . . . . . . . 5303 1 1028 . 1 1 100 100 ASP HA H 1 4.585 . . 1 . . . . . . . . 5303 1 1029 . 1 1 100 100 ASP CB C 13 44.188 . . 1 . . . . . . . . 5303 1 1030 . 1 1 100 100 ASP HB3 H 1 2.479 . . 2 . . . . . . . . 5303 1 1031 . 1 1 100 100 ASP HB2 H 1 2.565 . . 2 . . . . . . . . 5303 1 1032 . 1 1 101 101 TYR N N 15 122.546 . . 1 . . . . . . . . 5303 1 1033 . 1 1 101 101 TYR H H 1 9.965 . . 1 . . . . . . . . 5303 1 1034 . 1 1 101 101 TYR CA C 13 56.151 . . 1 . . . . . . . . 5303 1 1035 . 1 1 101 101 TYR HA H 1 5.456 . . 1 . . . . . . . . 5303 1 1036 . 1 1 101 101 TYR CB C 13 41.832 . . 1 . . . . . . . . 5303 1 1037 . 1 1 101 101 TYR HB3 H 1 2.727 . . 2 . . . . . . . . 5303 1 1038 . 1 1 101 101 TYR HB2 H 1 2.829 . . 2 . . . . . . . . 5303 1 1039 . 1 1 101 101 TYR CD1 C 13 132.716 . . 1 . . . . . . . . 5303 1 1040 . 1 1 101 101 TYR HD1 H 1 6.805 . . 1 . . . . . . . . 5303 1 1041 . 1 1 101 101 TYR CE1 C 13 117.825 . . 1 . . . . . . . . 5303 1 1042 . 1 1 101 101 TYR HE1 H 1 6.571 . . 1 . . . . . . . . 5303 1 1043 . 1 1 101 101 TYR CE2 C 13 117.825 . . 1 . . . . . . . . 5303 1 1044 . 1 1 101 101 TYR HE2 H 1 6.571 . . 1 . . . . . . . . 5303 1 1045 . 1 1 101 101 TYR CD2 C 13 132.716 . . 1 . . . . . . . . 5303 1 1046 . 1 1 101 101 TYR HD2 H 1 6.805 . . 1 . . . . . . . . 5303 1 1047 . 1 1 102 102 LEU N N 15 129.750 . . 1 . . . . . . . . 5303 1 1048 . 1 1 102 102 LEU H H 1 9.062 . . 1 . . . . . . . . 5303 1 1049 . 1 1 102 102 LEU CA C 13 50.344 . . 1 . . . . . . . . 5303 1 1050 . 1 1 102 102 LEU HA H 1 4.742 . . 1 . . . . . . . . 5303 1 1051 . 1 1 102 102 LEU CB C 13 45.748 . . 1 . . . . . . . . 5303 1 1052 . 1 1 102 102 LEU HB3 H 1 1.484 . . 1 . . . . . . . . 5303 1 1053 . 1 1 102 102 LEU HB2 H 1 1.484 . . 1 . . . . . . . . 5303 1 1054 . 1 1 102 102 LEU CG C 13 26.649 . . 1 . . . . . . . . 5303 1 1055 . 1 1 102 102 LEU HG H 1 1.234 . . 1 . . . . . . . . 5303 1 1056 . 1 1 102 102 LEU CD1 C 13 22.686 . . 2 . . . . . . . . 5303 1 1057 . 1 1 102 102 LEU HD11 H 1 0.581 . . 4 . . . . . . . . 5303 1 1058 . 1 1 102 102 LEU HD12 H 1 0.581 . . 4 . . . . . . . . 5303 1 1059 . 1 1 102 102 LEU HD13 H 1 0.581 . . 4 . . . . . . . . 5303 1 1060 . 1 1 102 102 LEU CD2 C 13 25.124 . . 2 . . . . . . . . 5303 1 1061 . 1 1 102 102 LEU HD21 H 1 0.163 . . 4 . . . . . . . . 5303 1 1062 . 1 1 102 102 LEU HD22 H 1 0.163 . . 4 . . . . . . . . 5303 1 1063 . 1 1 102 102 LEU HD23 H 1 0.163 . . 4 . . . . . . . . 5303 1 1064 . 1 1 103 103 PRO CG C 13 27.486 . . 1 . . . . . . . . 5303 1 1065 . 1 1 103 103 PRO HG3 H 1 1.849 . . 2 . . . . . . . . 5303 1 1066 . 1 1 103 103 PRO HG2 H 1 2.210 . . 2 . . . . . . . . 5303 1 1067 . 1 1 103 103 PRO CD C 13 50.482 . . 1 . . . . . . . . 5303 1 1068 . 1 1 103 103 PRO HD3 H 1 3.574 . . 2 . . . . . . . . 5303 1 1069 . 1 1 103 103 PRO HD2 H 1 3.745 . . 2 . . . . . . . . 5303 1 1070 . 1 1 105 105 PRO CA C 13 62.371 . . 1 . . . . . . . . 5303 1 1071 . 1 1 105 105 PRO HA H 1 4.315 . . 1 . . . . . . . . 5303 1 1072 . 1 1 105 105 PRO CB C 13 31.624 . . 1 . . . . . . . . 5303 1 1073 . 1 1 105 105 PRO HB3 H 1 2.322 . . 1 . . . . . . . . 5303 1 1074 . 1 1 105 105 PRO HB2 H 1 2.322 . . 1 . . . . . . . . 5303 1 1075 . 1 1 105 105 PRO CG C 13 24.819 . . 1 . . . . . . . . 5303 1 1076 . 1 1 105 105 PRO HG3 H 1 1.959 . . 1 . . . . . . . . 5303 1 1077 . 1 1 105 105 PRO HG2 H 1 1.959 . . 1 . . . . . . . . 5303 1 1078 . 1 1 105 105 PRO CD C 13 50.162 . . 1 . . . . . . . . 5303 1 1079 . 1 1 105 105 PRO HD3 H 1 3.479 . . 2 . . . . . . . . 5303 1 1080 . 1 1 105 105 PRO HD2 H 1 3.675 . . 2 . . . . . . . . 5303 1 1081 . 1 1 106 106 PHE N N 15 118.738 . . 1 . . . . . . . . 5303 1 1082 . 1 1 106 106 PHE H H 1 8.065 . . 1 . . . . . . . . 5303 1 1083 . 1 1 106 106 PHE CA C 13 53.320 . . 1 . . . . . . . . 5303 1 1084 . 1 1 106 106 PHE HA H 1 5.217 . . 1 . . . . . . . . 5303 1 1085 . 1 1 106 106 PHE CB C 13 40.339 . . 1 . . . . . . . . 5303 1 1086 . 1 1 106 106 PHE HB3 H 1 3.140 . . 2 . . . . . . . . 5303 1 1087 . 1 1 106 106 PHE HB2 H 1 3.366 . . 2 . . . . . . . . 5303 1 1088 . 1 1 106 106 PHE CD1 C 13 134.008 . . 1 . . . . . . . . 5303 1 1089 . 1 1 106 106 PHE HD1 H 1 7.127 . . 1 . . . . . . . . 5303 1 1090 . 1 1 106 106 PHE CD2 C 13 134.008 . . 1 . . . . . . . . 5303 1 1091 . 1 1 106 106 PHE HD2 H 1 7.127 . . 1 . . . . . . . . 5303 1 1092 . 1 1 107 107 ASP N N 15 122.246 . . 1 . . . . . . . . 5303 1 1093 . 1 1 107 107 ASP H H 1 9.113 . . 1 . . . . . . . . 5303 1 1094 . 1 1 107 107 ASP CA C 13 53.271 . . 1 . . . . . . . . 5303 1 1095 . 1 1 107 107 ASP HA H 1 4.877 . . 1 . . . . . . . . 5303 1 1096 . 1 1 107 107 ASP CB C 13 42.447 . . 1 . . . . . . . . 5303 1 1097 . 1 1 107 107 ASP HB3 H 1 2.713 . . 2 . . . . . . . . 5303 1 1098 . 1 1 107 107 ASP HB2 H 1 2.846 . . 2 . . . . . . . . 5303 1 1099 . 1 1 108 108 ILE N N 15 128.333 . . 1 . . . . . . . . 5303 1 1100 . 1 1 108 108 ILE H H 1 9.002 . . 1 . . . . . . . . 5303 1 1101 . 1 1 108 108 ILE CA C 13 63.131 . . 1 . . . . . . . . 5303 1 1102 . 1 1 108 108 ILE HA H 1 3.962 . . 1 . . . . . . . . 5303 1 1103 . 1 1 108 108 ILE CB C 13 37.647 . . 1 . . . . . . . . 5303 1 1104 . 1 1 108 108 ILE HB H 1 1.988 . . 1 . . . . . . . . 5303 1 1105 . 1 1 108 108 ILE CG1 C 13 28.552 . . 2 . . . . . . . . 5303 1 1106 . 1 1 108 108 ILE HG13 H 1 1.420 . . 9 . . . . . . . . 5303 1 1107 . 1 1 108 108 ILE HG12 H 1 1.527 . . 9 . . . . . . . . 5303 1 1108 . 1 1 108 108 ILE CD1 C 13 13.591 . . 1 . . . . . . . . 5303 1 1109 . 1 1 108 108 ILE HD11 H 1 0.973 . . 1 . . . . . . . . 5303 1 1110 . 1 1 108 108 ILE HD12 H 1 0.973 . . 1 . . . . . . . . 5303 1 1111 . 1 1 108 108 ILE HD13 H 1 0.973 . . 1 . . . . . . . . 5303 1 1112 . 1 1 108 108 ILE CG2 C 13 18.565 . . 2 . . . . . . . . 5303 1 1113 . 1 1 108 108 ILE HG21 H 1 1.005 . . 4 . . . . . . . . 5303 1 1114 . 1 1 108 108 ILE HG22 H 1 1.005 . . 4 . . . . . . . . 5303 1 1115 . 1 1 108 108 ILE HG23 H 1 1.005 . . 4 . . . . . . . . 5303 1 1116 . 1 1 109 109 ASP N N 15 119.911 . . 1 . . . . . . . . 5303 1 1117 . 1 1 109 109 ASP H H 1 8.168 . . 1 . . . . . . . . 5303 1 1118 . 1 1 109 109 ASP CA C 13 57.580 . . 1 . . . . . . . . 5303 1 1119 . 1 1 109 109 ASP HA H 1 4.441 . . 1 . . . . . . . . 5303 1 1120 . 1 1 109 109 ASP CB C 13 39.865 . . 1 . . . . . . . . 5303 1 1121 . 1 1 109 109 ASP HB3 H 1 2.667 . . 2 . . . . . . . . 5303 1 1122 . 1 1 109 109 ASP HB2 H 1 2.811 . . 2 . . . . . . . . 5303 1 1123 . 1 1 110 110 GLU N N 15 121.916 . . 1 . . . . . . . . 5303 1 1124 . 1 1 110 110 GLU H H 1 8.132 . . 1 . . . . . . . . 5303 1 1125 . 1 1 110 110 GLU CA C 13 59.160 . . 1 . . . . . . . . 5303 1 1126 . 1 1 110 110 GLU HA H 1 4.145 . . 1 . . . . . . . . 5303 1 1127 . 1 1 110 110 GLU CB C 13 29.689 . . 1 . . . . . . . . 5303 1 1128 . 1 1 110 110 GLU HB3 H 1 2.197 . . 2 . . . . . . . . 5303 1 1129 . 1 1 110 110 GLU HB2 H 1 2.288 . . 2 . . . . . . . . 5303 1 1130 . 1 1 110 110 GLU CG C 13 36.621 . . 1 . . . . . . . . 5303 1 1131 . 1 1 110 110 GLU HG3 H 1 2.438 . . 2 . . . . . . . . 5303 1 1132 . 1 1 110 110 GLU HG2 H 1 2.697 . . 2 . . . . . . . . 5303 1 1133 . 1 1 111 111 ALA N N 15 122.471 . . 1 . . . . . . . . 5303 1 1134 . 1 1 111 111 ALA H H 1 7.997 . . 1 . . . . . . . . 5303 1 1135 . 1 1 111 111 ALA CA C 13 55.173 . . 1 . . . . . . . . 5303 1 1136 . 1 1 111 111 ALA HA H 1 3.803 . . 1 . . . . . . . . 5303 1 1137 . 1 1 111 111 ALA CB C 13 18.298 . . 1 . . . . . . . . 5303 1 1138 . 1 1 111 111 ALA HB1 H 1 0.996 . . 1 . . . . . . . . 5303 1 1139 . 1 1 111 111 ALA HB2 H 1 0.996 . . 1 . . . . . . . . 5303 1 1140 . 1 1 111 111 ALA HB3 H 1 0.996 . . 1 . . . . . . . . 5303 1 1141 . 1 1 112 112 VAL N N 15 116.565 . . 1 . . . . . . . . 5303 1 1142 . 1 1 112 112 VAL H H 1 8.118 . . 1 . . . . . . . . 5303 1 1143 . 1 1 112 112 VAL CA C 13 67.094 . . 1 . . . . . . . . 5303 1 1144 . 1 1 112 112 VAL HA H 1 3.233 . . 1 . . . . . . . . 5303 1 1145 . 1 1 112 112 VAL CB C 13 31.546 . . 1 . . . . . . . . 5303 1 1146 . 1 1 112 112 VAL HB H 1 2.113 . . 1 . . . . . . . . 5303 1 1147 . 1 1 112 112 VAL CG2 C 13 22.664 . . 2 . . . . . . . . 5303 1 1148 . 1 1 112 112 VAL HG21 H 1 0.961 . . 4 . . . . . . . . 5303 1 1149 . 1 1 112 112 VAL HG22 H 1 0.961 . . 4 . . . . . . . . 5303 1 1150 . 1 1 112 112 VAL HG23 H 1 0.961 . . 4 . . . . . . . . 5303 1 1151 . 1 1 112 112 VAL CG1 C 13 21.230 . . 2 . . . . . . . . 5303 1 1152 . 1 1 112 112 VAL HG11 H 1 0.836 . . 4 . . . . . . . . 5303 1 1153 . 1 1 112 112 VAL HG12 H 1 0.836 . . 4 . . . . . . . . 5303 1 1154 . 1 1 112 112 VAL HG13 H 1 0.836 . . 4 . . . . . . . . 5303 1 1155 . 1 1 113 113 ALA N N 15 120.266 . . 1 . . . . . . . . 5303 1 1156 . 1 1 113 113 ALA H H 1 7.793 . . 1 . . . . . . . . 5303 1 1157 . 1 1 113 113 ALA CA C 13 54.782 . . 1 . . . . . . . . 5303 1 1158 . 1 1 113 113 ALA HA H 1 4.203 . . 1 . . . . . . . . 5303 1 1159 . 1 1 113 113 ALA CB C 13 17.404 . . 1 . . . . . . . . 5303 1 1160 . 1 1 113 113 ALA HB1 H 1 1.509 . . 1 . . . . . . . . 5303 1 1161 . 1 1 113 113 ALA HB2 H 1 1.509 . . 1 . . . . . . . . 5303 1 1162 . 1 1 113 113 ALA HB3 H 1 1.509 . . 1 . . . . . . . . 5303 1 1163 . 1 1 114 114 LEU N N 15 120.961 . . 1 . . . . . . . . 5303 1 1164 . 1 1 114 114 LEU H H 1 8.000 . . 1 . . . . . . . . 5303 1 1165 . 1 1 114 114 LEU CA C 13 57.951 . . 1 . . . . . . . . 5303 1 1166 . 1 1 114 114 LEU HA H 1 4.152 . . 1 . . . . . . . . 5303 1 1167 . 1 1 114 114 LEU CB C 13 41.733 . . 1 . . . . . . . . 5303 1 1168 . 1 1 114 114 LEU HB3 H 1 1.723 . . 2 . . . . . . . . 5303 1 1169 . 1 1 114 114 LEU HB2 H 1 1.793 . . 2 . . . . . . . . 5303 1 1170 . 1 1 114 114 LEU CG C 13 27.250 . . 1 . . . . . . . . 5303 1 1171 . 1 1 114 114 LEU HG H 1 1.651 . . 1 . . . . . . . . 5303 1 1172 . 1 1 114 114 LEU CD1 C 13 24.347 . . 2 . . . . . . . . 5303 1 1173 . 1 1 114 114 LEU HD11 H 1 1.019 . . 4 . . . . . . . . 5303 1 1174 . 1 1 114 114 LEU HD12 H 1 1.019 . . 4 . . . . . . . . 5303 1 1175 . 1 1 114 114 LEU HD13 H 1 1.019 . . 4 . . . . . . . . 5303 1 1176 . 1 1 114 114 LEU CD2 C 13 26.639 . . 2 . . . . . . . . 5303 1 1177 . 1 1 114 114 LEU HD21 H 1 0.916 . . 4 . . . . . . . . 5303 1 1178 . 1 1 114 114 LEU HD22 H 1 0.916 . . 4 . . . . . . . . 5303 1 1179 . 1 1 114 114 LEU HD23 H 1 0.916 . . 4 . . . . . . . . 5303 1 1180 . 1 1 115 115 VAL N N 15 119.670 . . 1 . . . . . . . . 5303 1 1181 . 1 1 115 115 VAL H H 1 7.928 . . 1 . . . . . . . . 5303 1 1182 . 1 1 115 115 VAL CA C 13 67.144 . . 1 . . . . . . . . 5303 1 1183 . 1 1 115 115 VAL HA H 1 3.288 . . 1 . . . . . . . . 5303 1 1184 . 1 1 115 115 VAL CB C 13 30.769 . . 1 . . . . . . . . 5303 1 1185 . 1 1 115 115 VAL HB H 1 2.220 . . 1 . . . . . . . . 5303 1 1186 . 1 1 115 115 VAL CG2 C 13 22.718 . . 2 . . . . . . . . 5303 1 1187 . 1 1 115 115 VAL HG21 H 1 0.807 . . 4 . . . . . . . . 5303 1 1188 . 1 1 115 115 VAL HG22 H 1 0.807 . . 4 . . . . . . . . 5303 1 1189 . 1 1 115 115 VAL HG23 H 1 0.807 . . 4 . . . . . . . . 5303 1 1190 . 1 1 115 115 VAL CG1 C 13 24.016 . . 2 . . . . . . . . 5303 1 1191 . 1 1 115 115 VAL HG11 H 1 0.933 . . 4 . . . . . . . . 5303 1 1192 . 1 1 115 115 VAL HG12 H 1 0.933 . . 4 . . . . . . . . 5303 1 1193 . 1 1 115 115 VAL HG13 H 1 0.933 . . 4 . . . . . . . . 5303 1 1194 . 1 1 116 116 GLU N N 15 117.713 . . 1 . . . . . . . . 5303 1 1195 . 1 1 116 116 GLU H H 1 8.542 . . 1 . . . . . . . . 5303 1 1196 . 1 1 116 116 GLU CA C 13 59.928 . . 1 . . . . . . . . 5303 1 1197 . 1 1 116 116 GLU HA H 1 3.852 . . 1 . . . . . . . . 5303 1 1198 . 1 1 116 116 GLU CB C 13 29.033 . . 1 . . . . . . . . 5303 1 1199 . 1 1 116 116 GLU HB3 H 1 2.008 . . 2 . . . . . . . . 5303 1 1200 . 1 1 116 116 GLU HB2 H 1 2.212 . . 2 . . . . . . . . 5303 1 1201 . 1 1 116 116 GLU CG C 13 36.421 . . 1 . . . . . . . . 5303 1 1202 . 1 1 116 116 GLU HG3 H 1 2.096 . . 2 . . . . . . . . 5303 1 1203 . 1 1 116 116 GLU HG2 H 1 2.515 . . 2 . . . . . . . . 5303 1 1204 . 1 1 117 117 ARG N N 15 120.427 . . 1 . . . . . . . . 5303 1 1205 . 1 1 117 117 ARG H H 1 8.133 . . 1 . . . . . . . . 5303 1 1206 . 1 1 117 117 ARG CA C 13 59.861 . . 1 . . . . . . . . 5303 1 1207 . 1 1 117 117 ARG HA H 1 4.144 . . 1 . . . . . . . . 5303 1 1208 . 1 1 117 117 ARG CB C 13 32.245 . . 1 . . . . . . . . 5303 1 1209 . 1 1 117 117 ARG HB3 H 1 1.985 . . 1 . . . . . . . . 5303 1 1210 . 1 1 117 117 ARG HB2 H 1 1.985 . . 1 . . . . . . . . 5303 1 1211 . 1 1 117 117 ARG CG C 13 29.358 . . 1 . . . . . . . . 5303 1 1212 . 1 1 117 117 ARG HG3 H 1 1.520 . . 2 . . . . . . . . 5303 1 1213 . 1 1 117 117 ARG HG2 H 1 1.691 . . 2 . . . . . . . . 5303 1 1214 . 1 1 117 117 ARG CD C 13 41.931 . . 1 . . . . . . . . 5303 1 1215 . 1 1 117 117 ARG HD3 H 1 2.976 . . 1 . . . . . . . . 5303 1 1216 . 1 1 117 117 ARG HD2 H 1 2.976 . . 1 . . . . . . . . 5303 1 1217 . 1 1 118 118 ALA N N 15 122.544 . . 1 . . . . . . . . 5303 1 1218 . 1 1 118 118 ALA H H 1 8.120 . . 1 . . . . . . . . 5303 1 1219 . 1 1 118 118 ALA CA C 13 54.653 . . 1 . . . . . . . . 5303 1 1220 . 1 1 118 118 ALA HA H 1 3.522 . . 1 . . . . . . . . 5303 1 1221 . 1 1 118 118 ALA CB C 13 18.116 . . 1 . . . . . . . . 5303 1 1222 . 1 1 118 118 ALA HB1 H 1 0.983 . . 1 . . . . . . . . 5303 1 1223 . 1 1 118 118 ALA HB2 H 1 0.983 . . 1 . . . . . . . . 5303 1 1224 . 1 1 118 118 ALA HB3 H 1 0.983 . . 1 . . . . . . . . 5303 1 1225 . 1 1 119 119 ILE N N 15 115.774 . . 1 . . . . . . . . 5303 1 1226 . 1 1 119 119 ILE H H 1 7.882 . . 1 . . . . . . . . 5303 1 1227 . 1 1 119 119 ILE CA C 13 63.720 . . 1 . . . . . . . . 5303 1 1228 . 1 1 119 119 ILE HA H 1 3.744 . . 1 . . . . . . . . 5303 1 1229 . 1 1 119 119 ILE CB C 13 37.871 . . 1 . . . . . . . . 5303 1 1230 . 1 1 119 119 ILE HB H 1 1.896 . . 1 . . . . . . . . 5303 1 1231 . 1 1 119 119 ILE CG1 C 13 28.792 . . 2 . . . . . . . . 5303 1 1232 . 1 1 119 119 ILE HG13 H 1 0.962 . . 9 . . . . . . . . 5303 1 1233 . 1 1 119 119 ILE HG12 H 1 1.645 . . 9 . . . . . . . . 5303 1 1234 . 1 1 119 119 ILE CD1 C 13 13.849 . . 1 . . . . . . . . 5303 1 1235 . 1 1 119 119 ILE HD11 H 1 0.676 . . 1 . . . . . . . . 5303 1 1236 . 1 1 119 119 ILE HD12 H 1 0.676 . . 1 . . . . . . . . 5303 1 1237 . 1 1 119 119 ILE HD13 H 1 0.676 . . 1 . . . . . . . . 5303 1 1238 . 1 1 119 119 ILE CG2 C 13 17.051 . . 2 . . . . . . . . 5303 1 1239 . 1 1 119 119 ILE HG21 H 1 0.820 . . 4 . . . . . . . . 5303 1 1240 . 1 1 119 119 ILE HG22 H 1 0.820 . . 4 . . . . . . . . 5303 1 1241 . 1 1 119 119 ILE HG23 H 1 0.820 . . 4 . . . . . . . . 5303 1 1242 . 1 1 120 120 SER N N 15 114.822 . . 1 . . . . . . . . 5303 1 1243 . 1 1 120 120 SER H H 1 7.961 . . 1 . . . . . . . . 5303 1 1244 . 1 1 120 120 SER CA C 13 59.814 . . 1 . . . . . . . . 5303 1 1245 . 1 1 120 120 SER HA H 1 4.331 . . 1 . . . . . . . . 5303 1 1246 . 1 1 120 120 SER CB C 13 63.396 . . 1 . . . . . . . . 5303 1 1247 . 1 1 120 120 SER HB3 H 1 3.972 . . 2 . . . . . . . . 5303 1 1248 . 1 1 120 120 SER HB2 H 1 3.971 . . 2 . . . . . . . . 5303 1 1249 . 1 1 121 121 HIS N N 15 120.130 . . 1 . . . . . . . . 5303 1 1250 . 1 1 121 121 HIS H H 1 8.052 . . 1 . . . . . . . . 5303 1 1251 . 1 1 121 121 HIS CA C 13 57.220 . . 1 . . . . . . . . 5303 1 1252 . 1 1 121 121 HIS HA H 1 4.478 . . 1 . . . . . . . . 5303 1 1253 . 1 1 121 121 HIS CB C 13 29.186 . . 1 . . . . . . . . 5303 1 1254 . 1 1 121 121 HIS HB3 H 1 3.192 . . 2 . . . . . . . . 5303 1 1255 . 1 1 121 121 HIS HB2 H 1 3.267 . . 2 . . . . . . . . 5303 1 1256 . 1 1 121 121 HIS HD2 H 1 6.766 . . 2 . . . . . . . . 5303 1 1257 . 1 1 121 121 HIS HE1 H 1 8.161 . . 2 . . . . . . . . 5303 1 1258 . 1 1 122 122 TYR N N 15 118.596 . . 1 . . . . . . . . 5303 1 1259 . 1 1 122 122 TYR H H 1 7.855 . . 1 . . . . . . . . 5303 1 1260 . 1 1 122 122 TYR CA C 13 58.544 . . 1 . . . . . . . . 5303 1 1261 . 1 1 122 122 TYR HA H 1 4.490 . . 1 . . . . . . . . 5303 1 1262 . 1 1 122 122 TYR CB C 13 38.588 . . 1 . . . . . . . . 5303 1 1263 . 1 1 122 122 TYR HB3 H 1 2.958 . . 2 . . . . . . . . 5303 1 1264 . 1 1 122 122 TYR HB2 H 1 3.159 . . 2 . . . . . . . . 5303 1 1265 . 1 1 122 122 TYR CD1 C 13 133.579 . . 1 . . . . . . . . 5303 1 1266 . 1 1 122 122 TYR HD1 H 1 7.257 . . 1 . . . . . . . . 5303 1 1267 . 1 1 122 122 TYR CE1 C 13 118.564 . . 1 . . . . . . . . 5303 1 1268 . 1 1 122 122 TYR HE1 H 1 6.810 . . 1 . . . . . . . . 5303 1 1269 . 1 1 122 122 TYR CE2 C 13 118.564 . . 1 . . . . . . . . 5303 1 1270 . 1 1 122 122 TYR HE2 H 1 6.810 . . 1 . . . . . . . . 5303 1 1271 . 1 1 122 122 TYR CD2 C 13 133.579 . . 1 . . . . . . . . 5303 1 1272 . 1 1 122 122 TYR HD2 H 1 7.257 . . 1 . . . . . . . . 5303 1 1273 . 1 1 123 123 GLN N N 15 121.452 . . 1 . . . . . . . . 5303 1 1274 . 1 1 123 123 GLN H H 1 7.954 . . 1 . . . . . . . . 5303 1 1275 . 1 1 123 123 GLN CA C 13 56.128 . . 1 . . . . . . . . 5303 1 1276 . 1 1 123 123 GLN HA H 1 4.332 . . 1 . . . . . . . . 5303 1 1277 . 1 1 123 123 GLN CB C 13 29.796 . . 1 . . . . . . . . 5303 1 1278 . 1 1 123 123 GLN HB3 H 1 1.995 . . 2 . . . . . . . . 5303 1 1279 . 1 1 123 123 GLN HB2 H 1 2.132 . . 2 . . . . . . . . 5303 1 1280 . 1 1 123 123 GLN CG C 13 33.851 . . 1 . . . . . . . . 5303 1 1281 . 1 1 123 123 GLN HG3 H 1 2.365 . . 1 . . . . . . . . 5303 1 1282 . 1 1 123 123 GLN HG2 H 1 2.365 . . 1 . . . . . . . . 5303 1 1283 . 1 1 124 124 GLU N N 15 127.591 . . 1 . . . . . . . . 5303 1 1284 . 1 1 124 124 GLU H H 1 7.948 . . 1 . . . . . . . . 5303 1 1285 . 1 1 124 124 GLU CA C 13 58.032 . . 1 . . . . . . . . 5303 1 1286 . 1 1 124 124 GLU HA H 1 4.105 . . 1 . . . . . . . . 5303 1 1287 . 1 1 124 124 GLU CB C 13 30.960 . . 1 . . . . . . . . 5303 1 1288 . 1 1 124 124 GLU HB3 H 1 1.924 . . 2 . . . . . . . . 5303 1 1289 . 1 1 124 124 GLU HB2 H 1 2.054 . . 2 . . . . . . . . 5303 1 1290 . 1 1 124 124 GLU CG C 13 36.565 . . 1 . . . . . . . . 5303 1 1291 . 1 1 124 124 GLU HG3 H 1 2.231 . . 2 . . . . . . . . 5303 1 1292 . 1 1 124 124 GLU HG2 H 1 2.250 . . 2 . . . . . . . . 5303 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_1 _Coupling_constant_list.Entry_ID 5303 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 2 $sample_2 . 5303 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 5 5 ILE H . . . . 1 1 5 5 ILE HA . . . 9.7 . . . . . . . . . . . . . . 5303 1 2 3JHNHA . 1 1 6 6 VAL H . . . . 1 1 6 6 VAL HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 3 3JHNHA . 1 1 7 7 TRP H . . . . 1 1 7 7 TRP HA . . . 9.9 . . . . . . . . . . . . . . 5303 1 4 3JHNHA . 1 1 8 8 VAL H . . . . 1 1 8 8 VAL HA . . . 9.6 . . . . . . . . . . . . . . 5303 1 5 3JHNHA . 1 1 9 9 VAL H . . . . 1 1 9 9 VAL HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 6 3JHNHA . 1 1 12 12 ASP H . . . . 1 1 12 12 ASP HA . . . 8.1 . . . . . . . . . . . . . . 5303 1 7 3JHNHA . 1 1 15 15 ILE H . . . . 1 1 15 15 ILE HA . . . 5.0 . . . . . . . . . . . . . . 5303 1 8 3JHNHA . 1 1 16 16 ARG H . . . . 1 1 16 16 ARG HA . . . 4.2 . . . . . . . . . . . . . . 5303 1 9 3JHNHA . 1 1 17 17 TRP H . . . . 1 1 17 17 TRP HA . . . 4.8 . . . . . . . . . . . . . . 5303 1 10 3JHNHA . 1 1 18 18 VAL H . . . . 1 1 18 18 VAL HA . . . 4.9 . . . . . . . . . . . . . . 5303 1 11 3JHNHA . 1 1 19 19 LEU H . . . . 1 1 19 19 LEU HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 12 3JHNHA . 1 1 20 20 GLU H . . . . 1 1 20 20 GLU HA . . . 4.8 . . . . . . . . . . . . . . 5303 1 13 3JHNHA . 1 1 21 21 ARG H . . . . 1 1 21 21 ARG HA . . . 4.4 . . . . . . . . . . . . . . 5303 1 14 3JHNHA . 1 1 22 22 ALA H . . . . 1 1 22 22 ALA HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 15 3JHNHA . 1 1 23 23 LEU H . . . . 1 1 23 23 LEU HA . . . 5.0 . . . . . . . . . . . . . . 5303 1 16 3JHNHA . 1 1 24 24 ALA H . . . . 1 1 24 24 ALA HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 17 3JHNHA . 1 1 26 26 ALA H . . . . 1 1 26 26 ALA HA . . . 8.6 . . . . . . . . . . . . . . 5303 1 18 3JHNHA . 1 1 27 27 GLY H . . . . 1 1 27 27 GLY HA . . . 5.0 . . . . . . . . . . . . . . 5303 1 19 3JHNHA . 1 1 29 29 THR H . . . . 1 1 29 29 THR HA . . . 7.2 . . . . . . . . . . . . . . 5303 1 20 3JHNHA . 1 1 30 30 CYS H . . . . 1 1 30 30 CYS HA . . . 9.5 . . . . . . . . . . . . . . 5303 1 21 3JHNHA . 1 1 31 31 THR H . . . . 1 1 31 31 THR HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 22 3JHNHA . 1 1 32 32 THR H . . . . 1 1 32 32 THR HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 23 3JHNHA . 1 1 33 33 PHE H . . . . 1 1 33 33 PHE HA . . . 9.6 . . . . . . . . . . . . . . 5303 1 24 3JHNHA . 1 1 37 37 ASN H . . . . 1 1 37 37 ASN HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 25 3JHNHA . 1 1 38 38 GLU H . . . . 1 1 38 38 GLU HA . . . 4.9 . . . . . . . . . . . . . . 5303 1 26 3JHNHA . 1 1 39 39 VAL H . . . . 1 1 39 39 VAL HA . . . 4.4 . . . . . . . . . . . . . . 5303 1 27 3JHNHA . 1 1 40 40 LEU H . . . . 1 1 40 40 LEU HA . . . 4.0 . . . . . . . . . . . . . . 5303 1 28 3JHNHA . 1 1 41 41 ALA H . . . . 1 1 41 41 ALA HA . . . 4.4 . . . . . . . . . . . . . . 5303 1 29 3JHNHA . 1 1 42 42 ALA H . . . . 1 1 42 42 ALA HA . . . 5.8 . . . . . . . . . . . . . . 5303 1 30 3JHNHA . 1 1 47 47 THR H . . . . 1 1 47 47 THR HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 31 3JHNHA . 1 1 48 48 PRO H . . . . 1 1 48 48 PRO HA . . . 4.2 . . . . . . . . . . . . . . 5303 1 32 3JHNHA . 1 1 52 52 LEU H . . . . 1 1 52 52 LEU HA . . . 9.9 . . . . . . . . . . . . . . 5303 1 33 3JHNHA . 1 1 53 53 SER H . . . . 1 1 53 53 SER HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 34 3JHNHA . 1 1 55 55 ILE H . . . . 1 1 55 55 ILE HA . . . 5.0 . . . . . . . . . . . . . . 5303 1 35 3JHNHA . 1 1 63 63 LEU H . . . . 1 1 63 63 LEU HA . . . 5.4 . . . . . . . . . . . . . . 5303 1 36 3JHNHA . 1 1 67 67 LYS H . . . . 1 1 67 67 LYS HA . . . 4.1 . . . . . . . . . . . . . . 5303 1 37 3JHNHA . 1 1 68 68 GLN H . . . . 1 1 68 68 GLN HA . . . 4.8 . . . . . . . . . . . . . . 5303 1 38 3JHNHA . 1 1 69 69 ILE H . . . . 1 1 69 69 ILE HA . . . 4.4 . . . . . . . . . . . . . . 5303 1 39 3JHNHA . 1 1 70 70 LYS H . . . . 1 1 70 70 LYS HA . . . 3.9 . . . . . . . . . . . . . . 5303 1 40 3JHNHA . 1 1 71 71 GLN H . . . . 1 1 71 71 GLN HA . . . 4.9 . . . . . . . . . . . . . . 5303 1 41 3JHNHA . 1 1 77 77 PRO H . . . . 1 1 77 77 PRO HA . . . 6.0 . . . . . . . . . . . . . . 5303 1 42 3JHNHA . 1 1 78 78 VAL H . . . . 1 1 78 78 VAL HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 43 3JHNHA . 1 1 79 79 ILE H . . . . 1 1 79 79 ILE HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 44 3JHNHA . 1 1 80 80 ILE H . . . . 1 1 80 80 ILE HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 45 3JHNHA . 1 1 82 82 THR H . . . . 1 1 82 82 THR HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 46 3JHNHA . 1 1 83 83 ALA H . . . . 1 1 83 83 ALA HA . . . 7.0 . . . . . . . . . . . . . . 5303 1 47 3JHNHA . 1 1 84 84 HIS H . . . . 1 1 84 84 HIS HA . . . 6.1 . . . . . . . . . . . . . . 5303 1 48 3JHNHA . 1 1 87 87 LEU H . . . . 1 1 87 87 LEU HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 49 3JHNHA . 1 1 88 88 ASP H . . . . 1 1 88 88 ASP HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 50 3JHNHA . 1 1 89 89 ALA H . . . . 1 1 89 89 ALA HA . . . 4.8 . . . . . . . . . . . . . . 5303 1 51 3JHNHA . 1 1 90 90 ALA H . . . . 1 1 90 90 ALA HA . . . 4.9 . . . . . . . . . . . . . . 5303 1 52 3JHNHA . 1 1 91 91 VAL H . . . . 1 1 91 91 VAL HA . . . 4.4 . . . . . . . . . . . . . . 5303 1 53 3JHNHA . 1 1 92 92 SER H . . . . 1 1 92 92 SER HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 54 3JHNHA . 1 1 93 93 ALA H . . . . 1 1 93 93 ALA HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 55 3JHNHA . 1 1 94 94 TYR H . . . . 1 1 94 94 TYR HA . . . 4.4 . . . . . . . . . . . . . . 5303 1 56 3JHNHA . 1 1 95 95 GLN H . . . . 1 1 95 95 GLN HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 57 3JHNHA . 1 1 96 96 GLN H . . . . 1 1 96 96 GLN HA . . . 8.2 . . . . . . . . . . . . . . 5303 1 58 3JHNHA . 1 1 97 97 GLY H . . . . 1 1 97 97 GLY HA . . . 5.3 . . . . . . . . . . . . . . 5303 1 59 3JHNHA . 1 1 99 99 PHE H . . . . 1 1 99 99 PHE HA . . . 4.9 . . . . . . . . . . . . . . 5303 1 60 3JHNHA . 1 1 101 101 TYR H . . . . 1 1 101 101 TYR HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 61 3JHNHA . 1 1 102 102 LEU H . . . . 1 1 102 102 LEU HA . . . 9.8 . . . . . . . . . . . . . . 5303 1 62 3JHNHA . 1 1 105 105 PRO H . . . . 1 1 105 105 PRO HA . . . 5.3 . . . . . . . . . . . . . . 5303 1 63 3JHNHA . 1 1 108 108 ILE H . . . . 1 1 108 108 ILE HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 64 3JHNHA . 1 1 109 109 ASP H . . . . 1 1 109 109 ASP HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 65 3JHNHA . 1 1 110 110 GLU H . . . . 1 1 110 110 GLU HA . . . 4.9 . . . . . . . . . . . . . . 5303 1 66 3JHNHA . 1 1 111 111 ALA H . . . . 1 1 111 111 ALA HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 67 3JHNHA . 1 1 112 112 VAL H . . . . 1 1 112 112 VAL HA . . . 4.2 . . . . . . . . . . . . . . 5303 1 68 3JHNHA . 1 1 113 113 ALA H . . . . 1 1 113 113 ALA HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 69 3JHNHA . 1 1 114 114 LEU H . . . . 1 1 114 114 LEU HA . . . 4.8 . . . . . . . . . . . . . . 5303 1 70 3JHNHA . 1 1 115 115 VAL H . . . . 1 1 115 115 VAL HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 71 3JHNHA . 1 1 116 116 GLU H . . . . 1 1 116 116 GLU HA . . . 4.1 . . . . . . . . . . . . . . 5303 1 72 3JHNHA . 1 1 117 117 ARG H . . . . 1 1 117 117 ARG HA . . . 4.6 . . . . . . . . . . . . . . 5303 1 73 3JHNHA . 1 1 118 118 ALA H . . . . 1 1 118 118 ALA HA . . . 4.4 . . . . . . . . . . . . . . 5303 1 74 3JHNHA . 1 1 119 119 ILE H . . . . 1 1 119 119 ILE HA . . . 4.8 . . . . . . . . . . . . . . 5303 1 75 3JHNHA . 1 1 120 120 SER H . . . . 1 1 120 120 SER HA . . . 4.9 . . . . . . . . . . . . . . 5303 1 76 3JHNHA . 1 1 121 121 HIS H . . . . 1 1 121 121 HIS HA . . . 4.5 . . . . . . . . . . . . . . 5303 1 stop_ save_