data_7066 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7066 _Entry.Title ; Structure of the Cadmium metal-sensor CmtR from Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-10 _Entry.Accession_date 2006-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _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 L. Banci . . . 7066 2 I. Bertini . . . 7066 3 F. Cantini . . . 7066 4 S. Ciofi-Baffoni . . . 7066 5 J. Cavet . S. . 7066 6 C. Dennison . . . 7066 7 A. Graham . . . 7066 8 D. Harvie . R. . 7066 9 N. Robinson . J. . 7066 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7066 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 309 7066 '15N chemical shifts' 102 7066 '1H chemical shifts' 643 7066 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 2 . . 2007-09-24 . original author 'original release' 7066 1 . . 2008-07-07 . update BMRB 'update entry citation' 7066 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7066 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17599915 _Citation.Full_citation . _Citation.Title 'NMR structural analysis of cadmium sensing by winged helix repressor CmtR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 41 _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 30181 _Citation.Page_last 30188 _Citation.Year 2007 _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 L. Banci . . . 7066 1 2 I. Bertini . . . 7066 1 3 F. Cantini . . . 7066 1 4 S. Ciofi-Baffoni . . . 7066 1 5 J. Cavet . S. . 7066 1 6 C. Dennison . . . 7066 1 7 A. Graham . I. . 7066 1 8 D. Harvie . R. . 7066 1 9 N. Robinson . J. . 7066 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cadmium 7066 1 NMR 7066 1 'solution structure' 7066 1 SPINE 7066 1 'Structural Genomics' 7066 1 'Structural Proteomics in Europe' 7066 1 'transcriptional repressor' 7066 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CmtR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CmtR _Assembly.Entry_ID 7066 _Assembly.ID 1 _Assembly.Name 'CmtR, Cadmium-responsive transcriptional regulator (E.C.2.7.7.7)' _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 'other bound and 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 dimer 7066 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 'CmtR chain A' 1 $CmtR . . . native . . 1 . . 7066 1 2 'CmtR chain B' 1 $CmtR . . . native . . 1 . . 7066 1 3 'CADMIUM (II) ION 1' 2 $CD . . . native . . 2 . . 7066 1 4 'CADMIUM (II) ION 2' 2 $CD . . . native . . 2 . . 7066 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination SING . 1 . 1 CYS 57 57 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . 7066 1 2 coordination SING . 1 . 1 CYS 61 61 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . 7066 1 3 coordination SING . 2 . 1 CYS 102 102 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . 7066 1 4 coordination SING . 2 . 1 CYS 57 57 SG . 4 . 2 CD 1 1 CD . . . . . . . . . . 7066 1 5 coordination SING . 2 . 1 CYS 61 61 SG . 4 . 2 CD 1 1 CD . . . . . . . . . . 7066 1 6 coordination SING . 1 . 1 CYS 102 102 SG . 4 . 2 CD 1 1 CD . . . . . . . . . . 7066 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2G8P . . . . . . 7066 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CmtR abbreviation 7066 1 'CmtR, Cadmium-responsive transcriptional regulator (E.C.2.7.7.7)' system 7066 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CmtR _Entity.Sf_category entity _Entity.Sf_framecode CmtR _Entity.Entry_ID 7066 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CmtR _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 ; MLTCEMRESALARLGRALAD PTRCRILVALLDGVCYPGQL AAHLGLTRSNVSNHLSCLRG CGLVVATYEGRQVRYALADS HLARALGELVQVVLAVDTDQ PCVAERAASGEAVEMTGS ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JSC . "Nmr Structure Of The Cadmium Metal-Sensor Cmtr From Mycobacterium Tuberculosis" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 2 no DBJ BAH26291 . "putative transcriptional regulatory protein [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 3 no DBJ BAL65990 . "transcriptional regulator [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 4 no DBJ BAQ06044 . "transcriptional regulator [Mycobacterium tuberculosis str. Kurono]" . . . . . 95.76 113 100.00 100.00 4.72e-72 . . . . 7066 1 5 no DBJ GAA45697 . "transcriptional regulatory protein [Mycobacterium tuberculosis NCGM2209]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 6 no EMBL CAD96870 . "PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN [Mycobacterium bovis AF2122/97]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 7 no EMBL CAL71999 . "Probable transcriptional regulatory protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 8 no EMBL CCC27076 . "putative transcriptional regulatory protein [Mycobacterium africanum GM041182]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 9 no EMBL CCC44346 . "putative transcriptional regulatory protein [Mycobacterium canettii CIPT 140010059]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 10 no EMBL CCC64589 . "probable transcriptional regulatory protein [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 11 no GB AAK46327 . "transcriptional regulator, ArsR family [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 12 no GB ABQ73769 . "ArsR family transcriptional regulator [Mycobacterium tuberculosis H37Ra]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 13 no GB ABR06361 . "hypothetical transcriptional regulatory protein [Mycobacterium tuberculosis F11]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 14 no GB ACT25060 . "transcriptional regulator [Mycobacterium tuberculosis KZN 1435]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 15 no GB AEB04132 . "transcriptional regulator [Mycobacterium tuberculosis KZN 4207]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 16 no REF NP_216510 . "HTH-type transcriptional regulator CmtR [Mycobacterium tuberculosis H37Rv]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 17 no REF NP_336513 . "ArsR family transcriptional regulator [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 18 no REF NP_855667 . "transcriptional regulator [Mycobacterium bovis AF2122/97]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 19 no REF WP_003410018 . "MULTISPECIES: ArsR family transcriptional regulator [Mycobacterium tuberculosis complex]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 20 no REF WP_003903707 . "transcriptional regulator [Mycobacterium tuberculosis]" . . . . . 77.12 91 98.90 100.00 2.30e-55 . . . . 7066 1 21 no SP P67732 . "RecName: Full=HTH-type transcriptional regulator CmtR [Mycobacterium bovis AF2122/97]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 22 no SP P9WMI8 . "RecName: Full=HTH-type transcriptional regulator CmtR [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 23 no SP P9WMI9 . "RecName: Full=HTH-type transcriptional regulator CmtR [Mycobacterium tuberculosis H37Rv]" . . . . . 100.00 118 100.00 100.00 4.45e-76 . . . . 7066 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CmtR abbreviation 7066 1 CmtR common 7066 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 . 7066 1 2 . LEU . 7066 1 3 . THR . 7066 1 4 . CYS . 7066 1 5 . GLU . 7066 1 6 . MET . 7066 1 7 . ARG . 7066 1 8 . GLU . 7066 1 9 . SER . 7066 1 10 . ALA . 7066 1 11 . LEU . 7066 1 12 . ALA . 7066 1 13 . ARG . 7066 1 14 . LEU . 7066 1 15 . GLY . 7066 1 16 . ARG . 7066 1 17 . ALA . 7066 1 18 . LEU . 7066 1 19 . ALA . 7066 1 20 . ASP . 7066 1 21 . PRO . 7066 1 22 . THR . 7066 1 23 . ARG . 7066 1 24 . CYS . 7066 1 25 . ARG . 7066 1 26 . ILE . 7066 1 27 . LEU . 7066 1 28 . VAL . 7066 1 29 . ALA . 7066 1 30 . LEU . 7066 1 31 . LEU . 7066 1 32 . ASP . 7066 1 33 . GLY . 7066 1 34 . VAL . 7066 1 35 . CYS . 7066 1 36 . TYR . 7066 1 37 . PRO . 7066 1 38 . GLY . 7066 1 39 . GLN . 7066 1 40 . LEU . 7066 1 41 . ALA . 7066 1 42 . ALA . 7066 1 43 . HIS . 7066 1 44 . LEU . 7066 1 45 . GLY . 7066 1 46 . LEU . 7066 1 47 . THR . 7066 1 48 . ARG . 7066 1 49 . SER . 7066 1 50 . ASN . 7066 1 51 . VAL . 7066 1 52 . SER . 7066 1 53 . ASN . 7066 1 54 . HIS . 7066 1 55 . LEU . 7066 1 56 . SER . 7066 1 57 . CYS . 7066 1 58 . LEU . 7066 1 59 . ARG . 7066 1 60 . GLY . 7066 1 61 . CYS . 7066 1 62 . GLY . 7066 1 63 . LEU . 7066 1 64 . VAL . 7066 1 65 . VAL . 7066 1 66 . ALA . 7066 1 67 . THR . 7066 1 68 . TYR . 7066 1 69 . GLU . 7066 1 70 . GLY . 7066 1 71 . ARG . 7066 1 72 . GLN . 7066 1 73 . VAL . 7066 1 74 . ARG . 7066 1 75 . TYR . 7066 1 76 . ALA . 7066 1 77 . LEU . 7066 1 78 . ALA . 7066 1 79 . ASP . 7066 1 80 . SER . 7066 1 81 . HIS . 7066 1 82 . LEU . 7066 1 83 . ALA . 7066 1 84 . ARG . 7066 1 85 . ALA . 7066 1 86 . LEU . 7066 1 87 . GLY . 7066 1 88 . GLU . 7066 1 89 . LEU . 7066 1 90 . VAL . 7066 1 91 . GLN . 7066 1 92 . VAL . 7066 1 93 . VAL . 7066 1 94 . LEU . 7066 1 95 . ALA . 7066 1 96 . VAL . 7066 1 97 . ASP . 7066 1 98 . THR . 7066 1 99 . ASP . 7066 1 100 . GLN . 7066 1 101 . PRO . 7066 1 102 . CYS . 7066 1 103 . VAL . 7066 1 104 . ALA . 7066 1 105 . GLU . 7066 1 106 . ARG . 7066 1 107 . ALA . 7066 1 108 . ALA . 7066 1 109 . SER . 7066 1 110 . GLY . 7066 1 111 . GLU . 7066 1 112 . ALA . 7066 1 113 . VAL . 7066 1 114 . GLU . 7066 1 115 . MET . 7066 1 116 . THR . 7066 1 117 . GLY . 7066 1 118 . SER . 7066 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 7066 1 . LEU 2 2 7066 1 . THR 3 3 7066 1 . CYS 4 4 7066 1 . GLU 5 5 7066 1 . MET 6 6 7066 1 . ARG 7 7 7066 1 . GLU 8 8 7066 1 . SER 9 9 7066 1 . ALA 10 10 7066 1 . LEU 11 11 7066 1 . ALA 12 12 7066 1 . ARG 13 13 7066 1 . LEU 14 14 7066 1 . GLY 15 15 7066 1 . ARG 16 16 7066 1 . ALA 17 17 7066 1 . LEU 18 18 7066 1 . ALA 19 19 7066 1 . ASP 20 20 7066 1 . PRO 21 21 7066 1 . THR 22 22 7066 1 . ARG 23 23 7066 1 . CYS 24 24 7066 1 . ARG 25 25 7066 1 . ILE 26 26 7066 1 . LEU 27 27 7066 1 . VAL 28 28 7066 1 . ALA 29 29 7066 1 . LEU 30 30 7066 1 . LEU 31 31 7066 1 . ASP 32 32 7066 1 . GLY 33 33 7066 1 . VAL 34 34 7066 1 . CYS 35 35 7066 1 . TYR 36 36 7066 1 . PRO 37 37 7066 1 . GLY 38 38 7066 1 . GLN 39 39 7066 1 . LEU 40 40 7066 1 . ALA 41 41 7066 1 . ALA 42 42 7066 1 . HIS 43 43 7066 1 . LEU 44 44 7066 1 . GLY 45 45 7066 1 . LEU 46 46 7066 1 . THR 47 47 7066 1 . ARG 48 48 7066 1 . SER 49 49 7066 1 . ASN 50 50 7066 1 . VAL 51 51 7066 1 . SER 52 52 7066 1 . ASN 53 53 7066 1 . HIS 54 54 7066 1 . LEU 55 55 7066 1 . SER 56 56 7066 1 . CYS 57 57 7066 1 . LEU 58 58 7066 1 . ARG 59 59 7066 1 . GLY 60 60 7066 1 . CYS 61 61 7066 1 . GLY 62 62 7066 1 . LEU 63 63 7066 1 . VAL 64 64 7066 1 . VAL 65 65 7066 1 . ALA 66 66 7066 1 . THR 67 67 7066 1 . TYR 68 68 7066 1 . GLU 69 69 7066 1 . GLY 70 70 7066 1 . ARG 71 71 7066 1 . GLN 72 72 7066 1 . VAL 73 73 7066 1 . ARG 74 74 7066 1 . TYR 75 75 7066 1 . ALA 76 76 7066 1 . LEU 77 77 7066 1 . ALA 78 78 7066 1 . ASP 79 79 7066 1 . SER 80 80 7066 1 . HIS 81 81 7066 1 . LEU 82 82 7066 1 . ALA 83 83 7066 1 . ARG 84 84 7066 1 . ALA 85 85 7066 1 . LEU 86 86 7066 1 . GLY 87 87 7066 1 . GLU 88 88 7066 1 . LEU 89 89 7066 1 . VAL 90 90 7066 1 . GLN 91 91 7066 1 . VAL 92 92 7066 1 . VAL 93 93 7066 1 . LEU 94 94 7066 1 . ALA 95 95 7066 1 . VAL 96 96 7066 1 . ASP 97 97 7066 1 . THR 98 98 7066 1 . ASP 99 99 7066 1 . GLN 100 100 7066 1 . PRO 101 101 7066 1 . CYS 102 102 7066 1 . VAL 103 103 7066 1 . ALA 104 104 7066 1 . GLU 105 105 7066 1 . ARG 106 106 7066 1 . ALA 107 107 7066 1 . ALA 108 108 7066 1 . SER 109 109 7066 1 . GLY 110 110 7066 1 . GLU 111 111 7066 1 . ALA 112 112 7066 1 . VAL 113 113 7066 1 . GLU 114 114 7066 1 . MET 115 115 7066 1 . THR 116 116 7066 1 . GLY 117 117 7066 1 . SER 118 118 7066 1 stop_ save_ save_CD _Entity.Sf_category entity _Entity.Sf_framecode CD _Entity.Entry_ID 7066 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CD _Entity.Nonpolymer_comp_label $chem_comp_CD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CD . 7066 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7066 _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 $CmtR . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . 7066 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 7066 _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 $CmtR . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7066 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CD _Chem_comp.Entry_ID 7066 _Chem_comp.ID CD _Chem_comp.Provenance . _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CD _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cd _Chem_comp.Formula_weight 112.411 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 21 08:58:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cd++] SMILES CACTVS 3.341 7066 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 7066 CD [Cd+2] SMILES ACDLabs 10.04 7066 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 7066 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7066 CD InChI=1S/Cd/q+2 InChI InChI 1.03 7066 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 7066 CD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID cadmium 'SYSTEMATIC NAME' ACDLabs 10.04 7066 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7066 CD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CD . CD . . CD . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 7066 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7066 _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 CmtR . . . 1 $CmtR . . 1 . . mM . . . . 7066 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 7066 1 3 NaCl . . . . . . . 50 . . mM . . . . 7066 1 4 DTT . . . . . . . 3 . . mM . . . . 7066 1 5 H2O . . . . . . . 90 . . % . . . . 7066 1 6 D2O . . . . . . . 10 . . % . . . . 7066 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7066 _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 CmtR [U-15N] . . 1 $CmtR . . 1 . . mM . . . . 7066 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 7066 2 3 NaCl . . . . . . . 50 . . mM . . . . 7066 2 4 DTT . . . . . . . 3 . . mM . . . . 7066 2 5 H2O . . . . . . . 90 . . % . . . . 7066 2 6 D2O . . . . . . . 10 . . % . . . . 7066 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7066 _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 CmtR '[U-15N; U-13C]' . . 1 $CmtR . . 1 . . mM . . . . 7066 3 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 7066 3 3 NaCl . . . . . . . 50 . . mM . . . . 7066 3 4 DTT . . . . . . . 3 . . mM . . . . 7066 3 5 H2O . . . . . . . 90 . . % . . . . 7066 3 6 D2O . . . . . . . 10 . . % . . . . 7066 3 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 7066 _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 'ionic strength' 50 . mM 7066 1 pH 7 . pH 7066 1 pressure 1 . atm 7066 1 temperature 312 . K 7066 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7066 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7066 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 7066 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7066 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 7066 _Software.ID 3 _Software.Name CARA _Software.Version 1.4 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7066 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7066 _Software.ID 4 _Software.Name CYANA _Software.Version 1.1 _Software.Details 'Guntert, P. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7066 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 7066 _Software.ID 5 _Software.Name AMBER _Software.Version 8.0 _Software.Details 'Case, D.A. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7066 5 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 7066 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7066 _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 AVANCE . 800 . . . 7066 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 7066 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 1 3 HNCA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 1 4 HN(CO)CA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 1 5 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 1 6 HNCO . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 1 7 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 1 8 CCH-TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7066 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 7066 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _NMR_spec_expt.ID 2 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _NMR_spec_expt.ID 5 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _NMR_spec_expt.ID 7 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 7066 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methyl carbons' . . . . ppm 69.4 . indirect 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7066 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7066 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect . . . . 1 $entry_citation . . 1 $entry_citation 7066 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 7066 _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 1 '2D NOESY' . . . 7066 1 2 '3D 15N-separated NOESY' . . . 7066 1 3 HNCA . . . 7066 1 4 HN(CO)CA . . . 7066 1 5 CBCA(CO)NH . . . 7066 1 6 HNCO . . . 7066 1 7 '3D 13C-separated NOESY' . . . 7066 1 8 CCH-TOCSY . . . 7066 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 10 10 ALA HA H 1 4.071 0.02 . . . . . . . . . . 7066 1 2 . 1 1 10 10 ALA HB1 H 1 1.510 0.02 . . . . . . . . . . 7066 1 3 . 1 1 10 10 ALA HB2 H 1 1.510 0.02 . . . . . . . . . . 7066 1 4 . 1 1 10 10 ALA HB3 H 1 1.510 0.02 . . . . . . . . . . 7066 1 5 . 1 1 10 10 ALA CA C 13 54.983 0.3 . . . . . . . . . . 7066 1 6 . 1 1 10 10 ALA CB C 13 16.901 0.3 . . . . . . . . . . 7066 1 7 . 1 1 11 11 LEU H H 1 7.928 0.02 . . . . . . . . . . 7066 1 8 . 1 1 11 11 LEU HA H 1 3.866 0.02 . . . . . . . . . . 7066 1 9 . 1 1 11 11 LEU HB2 H 1 1.773 0.02 . . . . . . . . . . 7066 1 10 . 1 1 11 11 LEU HB3 H 1 1.773 0.02 . . . . . . . . . . 7066 1 11 . 1 1 11 11 LEU HD11 H 1 0.739 0.02 . . . . . . . . . . 7066 1 12 . 1 1 11 11 LEU HD12 H 1 0.739 0.02 . . . . . . . . . . 7066 1 13 . 1 1 11 11 LEU HD13 H 1 0.739 0.02 . . . . . . . . . . 7066 1 14 . 1 1 11 11 LEU C C 13 173.600 0.3 . . . . . . . . . . 7066 1 15 . 1 1 11 11 LEU CA C 13 58.207 0.3 . . . . . . . . . . 7066 1 16 . 1 1 11 11 LEU CB C 13 40.281 0.3 . . . . . . . . . . 7066 1 17 . 1 1 11 11 LEU CD1 C 13 23.866 0.3 . . . . . . . . . . 7066 1 18 . 1 1 11 11 LEU N N 15 116.250 0.2 . . . . . . . . . . 7066 1 19 . 1 1 12 12 ALA H H 1 7.804 0.02 . . . . . . . . . . 7066 1 20 . 1 1 12 12 ALA HA H 1 4.111 0.02 . . . . . . . . . . 7066 1 21 . 1 1 12 12 ALA HB1 H 1 1.573 0.02 . . . . . . . . . . 7066 1 22 . 1 1 12 12 ALA HB2 H 1 1.573 0.02 . . . . . . . . . . 7066 1 23 . 1 1 12 12 ALA HB3 H 1 1.573 0.02 . . . . . . . . . . 7066 1 24 . 1 1 12 12 ALA CA C 13 54.626 0.3 . . . . . . . . . . 7066 1 25 . 1 1 12 12 ALA CB C 13 17.604 0.3 . . . . . . . . . . 7066 1 26 . 1 1 12 12 ALA N N 15 120.821 0.2 . . . . . . . . . . 7066 1 27 . 1 1 13 13 ARG H H 1 7.739 0.02 . . . . . . . . . . 7066 1 28 . 1 1 13 13 ARG HA H 1 3.986 0.02 . . . . . . . . . . 7066 1 29 . 1 1 13 13 ARG HB2 H 1 2.010 0.02 . . . . . . . . . . 7066 1 30 . 1 1 13 13 ARG HB3 H 1 2.010 0.02 . . . . . . . . . . 7066 1 31 . 1 1 13 13 ARG HG2 H 1 1.637 0.02 . . . . . . . . . . 7066 1 32 . 1 1 13 13 ARG HG3 H 1 1.637 0.02 . . . . . . . . . . 7066 1 33 . 1 1 13 13 ARG CA C 13 59.235 0.3 . . . . . . . . . . 7066 1 34 . 1 1 13 13 ARG CB C 13 29.621 0.3 . . . . . . . . . . 7066 1 35 . 1 1 13 13 ARG CG C 13 27.411 0.3 . . . . . . . . . . 7066 1 36 . 1 1 13 13 ARG CD C 13 42.533 0.3 . . . . . . . . . . 7066 1 37 . 1 1 13 13 ARG N N 15 116.759 0.2 . . . . . . . . . . 7066 1 38 . 1 1 14 14 LEU H H 1 8.250 0.02 . . . . . . . . . . 7066 1 39 . 1 1 14 14 LEU HA H 1 4.037 0.02 . . . . . . . . . . 7066 1 40 . 1 1 14 14 LEU HD11 H 1 0.720 0.02 . . . . . . . . . . 7066 1 41 . 1 1 14 14 LEU HD12 H 1 0.720 0.02 . . . . . . . . . . 7066 1 42 . 1 1 14 14 LEU HD13 H 1 0.720 0.02 . . . . . . . . . . 7066 1 43 . 1 1 14 14 LEU HD21 H 1 0.819 0.02 . . . . . . . . . . 7066 1 44 . 1 1 14 14 LEU HD22 H 1 0.819 0.02 . . . . . . . . . . 7066 1 45 . 1 1 14 14 LEU HD23 H 1 0.819 0.02 . . . . . . . . . . 7066 1 46 . 1 1 14 14 LEU CA C 13 57.204 0.3 . . . . . . . . . . 7066 1 47 . 1 1 14 14 LEU CB C 13 40.170 0.3 . . . . . . . . . . 7066 1 48 . 1 1 14 14 LEU CG C 13 26.933 0.3 . . . . . . . . . . 7066 1 49 . 1 1 14 14 LEU CD1 C 13 23.486 0.3 . . . . . . . . . . 7066 1 50 . 1 1 14 14 LEU N N 15 119.483 0.2 . . . . . . . . . . 7066 1 51 . 1 1 15 15 GLY H H 1 8.925 0.02 . . . . . . . . . . 7066 1 52 . 1 1 15 15 GLY HA2 H 1 3.569 0.02 . . . . . . . . . . 7066 1 53 . 1 1 15 15 GLY HA3 H 1 3.832 0.02 . . . . . . . . . . 7066 1 54 . 1 1 15 15 GLY CA C 13 48.626 0.3 . . . . . . . . . . 7066 1 55 . 1 1 15 15 GLY N N 15 108.014 0.2 . . . . . . . . . . 7066 1 56 . 1 1 16 16 ARG H H 1 8.036 0.02 . . . . . . . . . . 7066 1 57 . 1 1 16 16 ARG HA H 1 3.844 0.02 . . . . . . . . . . 7066 1 58 . 1 1 16 16 ARG HB2 H 1 1.820 0.02 . . . . . . . . . . 7066 1 59 . 1 1 16 16 ARG HB3 H 1 1.820 0.02 . . . . . . . . . . 7066 1 60 . 1 1 16 16 ARG CA C 13 59.165 0.3 . . . . . . . . . . 7066 1 61 . 1 1 16 16 ARG CB C 13 29.362 0.3 . . . . . . . . . . 7066 1 62 . 1 1 16 16 ARG N N 15 117.700 0.2 . . . . . . . . . . 7066 1 63 . 1 1 17 17 ALA H H 1 7.212 0.02 . . . . . . . . . . 7066 1 64 . 1 1 17 17 ALA HA H 1 4.093 0.02 . . . . . . . . . . 7066 1 65 . 1 1 17 17 ALA HB1 H 1 1.391 0.02 . . . . . . . . . . 7066 1 66 . 1 1 17 17 ALA HB2 H 1 1.391 0.02 . . . . . . . . . . 7066 1 67 . 1 1 17 17 ALA HB3 H 1 1.391 0.02 . . . . . . . . . . 7066 1 68 . 1 1 17 17 ALA CA C 13 54.391 0.3 . . . . . . . . . . 7066 1 69 . 1 1 17 17 ALA CB C 13 18.330 0.3 . . . . . . . . . . 7066 1 70 . 1 1 17 17 ALA N N 15 120.246 0.2 . . . . . . . . . . 7066 1 71 . 1 1 18 18 LEU H H 1 8.021 0.02 . . . . . . . . . . 7066 1 72 . 1 1 18 18 LEU HA H 1 3.839 0.02 . . . . . . . . . . 7066 1 73 . 1 1 18 18 LEU HB2 H 1 1.788 0.02 . . . . . . . . . . 7066 1 74 . 1 1 18 18 LEU HB3 H 1 1.463 0.02 . . . . . . . . . . 7066 1 75 . 1 1 18 18 LEU HD11 H 1 0.653 0.02 . . . . . . . . . . 7066 1 76 . 1 1 18 18 LEU HD12 H 1 0.653 0.02 . . . . . . . . . . 7066 1 77 . 1 1 18 18 LEU HD13 H 1 0.653 0.02 . . . . . . . . . . 7066 1 78 . 1 1 18 18 LEU HD21 H 1 0.780 0.02 . . . . . . . . . . 7066 1 79 . 1 1 18 18 LEU HD22 H 1 0.780 0.02 . . . . . . . . . . 7066 1 80 . 1 1 18 18 LEU HD23 H 1 0.780 0.02 . . . . . . . . . . 7066 1 81 . 1 1 18 18 LEU CA C 13 55.876 0.3 . . . . . . . . . . 7066 1 82 . 1 1 18 18 LEU CB C 13 41.075 0.3 . . . . . . . . . . 7066 1 83 . 1 1 18 18 LEU CD1 C 13 24.443 0.3 . . . . . . . . . . 7066 1 84 . 1 1 18 18 LEU CD2 C 13 22.175 0.3 . . . . . . . . . . 7066 1 85 . 1 1 18 18 LEU N N 15 113.958 0.2 . . . . . . . . . . 7066 1 86 . 1 1 19 19 ALA H H 1 7.673 0.02 . . . . . . . . . . 7066 1 87 . 1 1 19 19 ALA HA H 1 4.141 0.02 . . . . . . . . . . 7066 1 88 . 1 1 19 19 ALA HB1 H 1 1.354 0.02 . . . . . . . . . . 7066 1 89 . 1 1 19 19 ALA HB2 H 1 1.354 0.02 . . . . . . . . . . 7066 1 90 . 1 1 19 19 ALA HB3 H 1 1.354 0.02 . . . . . . . . . . 7066 1 91 . 1 1 19 19 ALA CA C 13 51.970 0.3 . . . . . . . . . . 7066 1 92 . 1 1 19 19 ALA CB C 13 17.891 0.3 . . . . . . . . . . 7066 1 93 . 1 1 19 19 ALA N N 15 115.397 0.2 . . . . . . . . . . 7066 1 94 . 1 1 20 20 ASP H H 1 7.228 0.02 . . . . . . . . . . 7066 1 95 . 1 1 20 20 ASP HA H 1 5.111 0.02 . . . . . . . . . . 7066 1 96 . 1 1 20 20 ASP HB2 H 1 3.041 0.02 . . . . . . . . . . 7066 1 97 . 1 1 20 20 ASP HB3 H 1 2.659 0.02 . . . . . . . . . . 7066 1 98 . 1 1 20 20 ASP CA C 13 50.095 0.3 . . . . . . . . . . 7066 1 99 . 1 1 20 20 ASP CB C 13 42.745 0.3 . . . . . . . . . . 7066 1 100 . 1 1 20 20 ASP N N 15 121.215 0.2 . . . . . . . . . . 7066 1 101 . 1 1 21 21 PRO HA H 1 4.278 0.02 . . . . . . . . . . 7066 1 102 . 1 1 21 21 PRO HB2 H 1 2.337 0.02 . . . . . . . . . . 7066 1 103 . 1 1 21 21 PRO HB3 H 1 2.337 0.02 . . . . . . . . . . 7066 1 104 . 1 1 21 21 PRO HG2 H 1 2.143 0.02 . . . . . . . . . . 7066 1 105 . 1 1 21 21 PRO HG3 H 1 2.076 0.02 . . . . . . . . . . 7066 1 106 . 1 1 21 21 PRO HD2 H 1 4.125 0.02 . . . . . . . . . . 7066 1 107 . 1 1 21 21 PRO HD3 H 1 3.852 0.02 . . . . . . . . . . 7066 1 108 . 1 1 21 21 PRO CA C 13 64.781 0.3 . . . . . . . . . . 7066 1 109 . 1 1 21 21 PRO CB C 13 31.427 0.3 . . . . . . . . . . 7066 1 110 . 1 1 21 21 PRO CG C 13 26.690 0.3 . . . . . . . . . . 7066 1 111 . 1 1 21 21 PRO CD C 13 51.061 0.3 . . . . . . . . . . 7066 1 112 . 1 1 22 22 THR H H 1 7.785 0.02 . . . . . . . . . . 7066 1 113 . 1 1 22 22 THR HA H 1 3.802 0.02 . . . . . . . . . . 7066 1 114 . 1 1 22 22 THR HB H 1 4.699 0.02 . . . . . . . . . . 7066 1 115 . 1 1 22 22 THR HG21 H 1 0.649 0.02 . . . . . . . . . . 7066 1 116 . 1 1 22 22 THR HG22 H 1 0.649 0.02 . . . . . . . . . . 7066 1 117 . 1 1 22 22 THR HG23 H 1 0.649 0.02 . . . . . . . . . . 7066 1 118 . 1 1 22 22 THR CA C 13 66.500 0.3 . . . . . . . . . . 7066 1 119 . 1 1 22 22 THR CB C 13 69.202 0.3 . . . . . . . . . . 7066 1 120 . 1 1 22 22 THR CG2 C 13 21.383 0.3 . . . . . . . . . . 7066 1 121 . 1 1 22 22 THR N N 15 113.572 0.2 . . . . . . . . . . 7066 1 122 . 1 1 23 23 ARG H H 1 8.369 0.02 . . . . . . . . . . 7066 1 123 . 1 1 23 23 ARG HA H 1 3.589 0.02 . . . . . . . . . . 7066 1 124 . 1 1 23 23 ARG HB2 H 1 2.414 0.02 . . . . . . . . . . 7066 1 125 . 1 1 23 23 ARG HB3 H 1 2.414 0.02 . . . . . . . . . . 7066 1 126 . 1 1 23 23 ARG HG2 H 1 1.828 0.02 . . . . . . . . . . 7066 1 127 . 1 1 23 23 ARG HG3 H 1 1.828 0.02 . . . . . . . . . . 7066 1 128 . 1 1 23 23 ARG HD2 H 1 3.574 0.02 . . . . . . . . . . 7066 1 129 . 1 1 23 23 ARG HD3 H 1 3.574 0.02 . . . . . . . . . . 7066 1 130 . 1 1 23 23 ARG CA C 13 60.865 0.3 . . . . . . . . . . 7066 1 131 . 1 1 23 23 ARG CB C 13 29.831 0.3 . . . . . . . . . . 7066 1 132 . 1 1 23 23 ARG CG C 13 30.000 0.3 . . . . . . . . . . 7066 1 133 . 1 1 23 23 ARG CD C 13 43.582 0.3 . . . . . . . . . . 7066 1 134 . 1 1 23 23 ARG N N 15 122.440 0.2 . . . . . . . . . . 7066 1 135 . 1 1 24 24 CYS H H 1 8.759 0.02 . . . . . . . . . . 7066 1 136 . 1 1 24 24 CYS HA H 1 3.793 0.02 . . . . . . . . . . 7066 1 137 . 1 1 24 24 CYS HB2 H 1 3.349 0.02 . . . . . . . . . . 7066 1 138 . 1 1 24 24 CYS HB3 H 1 2.933 0.02 . . . . . . . . . . 7066 1 139 . 1 1 24 24 CYS CA C 13 62.670 0.3 . . . . . . . . . . 7066 1 140 . 1 1 24 24 CYS CB C 13 26.251 0.3 . . . . . . . . . . 7066 1 141 . 1 1 24 24 CYS N N 15 118.928 0.2 . . . . . . . . . . 7066 1 142 . 1 1 25 25 ARG H H 1 7.487 0.02 . . . . . . . . . . 7066 1 143 . 1 1 25 25 ARG HA H 1 3.875 0.02 . . . . . . . . . . 7066 1 144 . 1 1 25 25 ARG HB2 H 1 1.919 0.02 . . . . . . . . . . 7066 1 145 . 1 1 25 25 ARG HB3 H 1 1.818 0.02 . . . . . . . . . . 7066 1 146 . 1 1 25 25 ARG HG2 H 1 2.142 0.02 . . . . . . . . . . 7066 1 147 . 1 1 25 25 ARG HG3 H 1 2.142 0.02 . . . . . . . . . . 7066 1 148 . 1 1 25 25 ARG CA C 13 59.235 0.3 . . . . . . . . . . 7066 1 149 . 1 1 25 25 ARG CB C 13 30.386 0.3 . . . . . . . . . . 7066 1 150 . 1 1 25 25 ARG CG C 13 27.571 0.3 . . . . . . . . . . 7066 1 151 . 1 1 25 25 ARG N N 15 115.790 0.2 . . . . . . . . . . 7066 1 152 . 1 1 26 26 ILE H H 1 7.962 0.02 . . . . . . . . . . 7066 1 153 . 1 1 26 26 ILE HA H 1 3.515 0.02 . . . . . . . . . . 7066 1 154 . 1 1 26 26 ILE HB H 1 1.810 0.02 . . . . . . . . . . 7066 1 155 . 1 1 26 26 ILE HG12 H 1 1.768 0.02 . . . . . . . . . . 7066 1 156 . 1 1 26 26 ILE HG21 H 1 0.616 0.02 . . . . . . . . . . 7066 1 157 . 1 1 26 26 ILE HG22 H 1 0.616 0.02 . . . . . . . . . . 7066 1 158 . 1 1 26 26 ILE HG23 H 1 0.616 0.02 . . . . . . . . . . 7066 1 159 . 1 1 26 26 ILE HD11 H 1 0.614 0.02 . . . . . . . . . . 7066 1 160 . 1 1 26 26 ILE HD12 H 1 0.614 0.02 . . . . . . . . . . 7066 1 161 . 1 1 26 26 ILE HD13 H 1 0.614 0.02 . . . . . . . . . . 7066 1 162 . 1 1 26 26 ILE CA C 13 65.343 0.3 . . . . . . . . . . 7066 1 163 . 1 1 26 26 ILE CB C 13 37.216 0.3 . . . . . . . . . . 7066 1 164 . 1 1 26 26 ILE CG1 C 13 29.286 0.3 . . . . . . . . . . 7066 1 165 . 1 1 26 26 ILE CG2 C 13 16.240 0.3 . . . . . . . . . . 7066 1 166 . 1 1 26 26 ILE CD1 C 13 14.438 0.3 . . . . . . . . . . 7066 1 167 . 1 1 26 26 ILE N N 15 120.117 0.2 . . . . . . . . . . 7066 1 168 . 1 1 27 27 LEU H H 1 8.115 0.02 . . . . . . . . . . 7066 1 169 . 1 1 27 27 LEU HA H 1 3.830 0.02 . . . . . . . . . . 7066 1 170 . 1 1 27 27 LEU HB2 H 1 2.048 0.02 . . . . . . . . . . 7066 1 171 . 1 1 27 27 LEU HB3 H 1 2.048 0.02 . . . . . . . . . . 7066 1 172 . 1 1 27 27 LEU HG H 1 1.854 0.02 . . . . . . . . . . 7066 1 173 . 1 1 27 27 LEU HD11 H 1 0.725 0.02 . . . . . . . . . . 7066 1 174 . 1 1 27 27 LEU HD12 H 1 0.725 0.02 . . . . . . . . . . 7066 1 175 . 1 1 27 27 LEU HD13 H 1 0.725 0.02 . . . . . . . . . . 7066 1 176 . 1 1 27 27 LEU HD21 H 1 0.683 0.02 . . . . . . . . . . 7066 1 177 . 1 1 27 27 LEU HD22 H 1 0.683 0.02 . . . . . . . . . . 7066 1 178 . 1 1 27 27 LEU HD23 H 1 0.683 0.02 . . . . . . . . . . 7066 1 179 . 1 1 27 27 LEU CA C 13 58.141 0.3 . . . . . . . . . . 7066 1 180 . 1 1 27 27 LEU CB C 13 40.787 0.3 . . . . . . . . . . 7066 1 181 . 1 1 27 27 LEU CG C 13 25.520 0.3 . . . . . . . . . . 7066 1 182 . 1 1 27 27 LEU CD1 C 13 24.830 0.3 . . . . . . . . . . 7066 1 183 . 1 1 27 27 LEU CD2 C 13 22.781 0.3 . . . . . . . . . . 7066 1 184 . 1 1 27 27 LEU N N 15 118.973 0.2 . . . . . . . . . . 7066 1 185 . 1 1 28 28 VAL H H 1 7.859 0.02 . . . . . . . . . . 7066 1 186 . 1 1 28 28 VAL HA H 1 3.481 0.02 . . . . . . . . . . 7066 1 187 . 1 1 28 28 VAL HB H 1 2.040 0.02 . . . . . . . . . . 7066 1 188 . 1 1 28 28 VAL HG11 H 1 0.923 0.02 . . . . . . . . . . 7066 1 189 . 1 1 28 28 VAL HG12 H 1 0.923 0.02 . . . . . . . . . . 7066 1 190 . 1 1 28 28 VAL HG13 H 1 0.923 0.02 . . . . . . . . . . 7066 1 191 . 1 1 28 28 VAL HG21 H 1 0.944 0.02 . . . . . . . . . . 7066 1 192 . 1 1 28 28 VAL HG22 H 1 0.944 0.02 . . . . . . . . . . 7066 1 193 . 1 1 28 28 VAL HG23 H 1 0.944 0.02 . . . . . . . . . . 7066 1 194 . 1 1 28 28 VAL C C 13 174.413 0.3 . . . . . . . . . . 7066 1 195 . 1 1 28 28 VAL CA C 13 66.076 0.3 . . . . . . . . . . 7066 1 196 . 1 1 28 28 VAL CB C 13 30.892 0.3 . . . . . . . . . . 7066 1 197 . 1 1 28 28 VAL CG1 C 13 22.412 0.3 . . . . . . . . . . 7066 1 198 . 1 1 28 28 VAL CG2 C 13 21.084 0.3 . . . . . . . . . . 7066 1 199 . 1 1 28 28 VAL N N 15 116.323 0.2 . . . . . . . . . . 7066 1 200 . 1 1 29 29 ALA H H 1 7.950 0.02 . . . . . . . . . . 7066 1 201 . 1 1 29 29 ALA HA H 1 4.200 0.02 . . . . . . . . . . 7066 1 202 . 1 1 29 29 ALA HB1 H 1 1.444 0.02 . . . . . . . . . . 7066 1 203 . 1 1 29 29 ALA HB2 H 1 1.444 0.02 . . . . . . . . . . 7066 1 204 . 1 1 29 29 ALA HB3 H 1 1.444 0.02 . . . . . . . . . . 7066 1 205 . 1 1 29 29 ALA C C 13 171.681 0.3 . . . . . . . . . . 7066 1 206 . 1 1 29 29 ALA CA C 13 54.661 0.3 . . . . . . . . . . 7066 1 207 . 1 1 29 29 ALA CB C 13 17.316 0.3 . . . . . . . . . . 7066 1 208 . 1 1 29 29 ALA N N 15 123.107 0.2 . . . . . . . . . . 7066 1 209 . 1 1 30 30 LEU H H 1 8.351 0.02 . . . . . . . . . . 7066 1 210 . 1 1 30 30 LEU HA H 1 4.060 0.02 . . . . . . . . . . 7066 1 211 . 1 1 30 30 LEU HB2 H 1 2.366 0.02 . . . . . . . . . . 7066 1 212 . 1 1 30 30 LEU HB3 H 1 1.462 0.02 . . . . . . . . . . 7066 1 213 . 1 1 30 30 LEU HD21 H 1 0.875 0.02 . . . . . . . . . . 7066 1 214 . 1 1 30 30 LEU HD22 H 1 0.875 0.02 . . . . . . . . . . 7066 1 215 . 1 1 30 30 LEU HD23 H 1 0.875 0.02 . . . . . . . . . . 7066 1 216 . 1 1 30 30 LEU C C 13 169.451 0.3 . . . . . . . . . . 7066 1 217 . 1 1 30 30 LEU CA C 13 57.240 0.3 . . . . . . . . . . 7066 1 218 . 1 1 30 30 LEU CB C 13 41.071 0.3 . . . . . . . . . . 7066 1 219 . 1 1 30 30 LEU CG C 13 25.757 0.3 . . . . . . . . . . 7066 1 220 . 1 1 30 30 LEU CD1 C 13 24.759 0.3 . . . . . . . . . . 7066 1 221 . 1 1 30 30 LEU CD2 C 13 23.099 0.3 . . . . . . . . . . 7066 1 222 . 1 1 30 30 LEU N N 15 118.566 0.2 . . . . . . . . . . 7066 1 223 . 1 1 31 31 LEU H H 1 7.893 0.02 . . . . . . . . . . 7066 1 224 . 1 1 31 31 LEU HA H 1 3.987 0.02 . . . . . . . . . . 7066 1 225 . 1 1 31 31 LEU HB2 H 1 2.361 0.02 . . . . . . . . . . 7066 1 226 . 1 1 31 31 LEU HB3 H 1 1.478 0.02 . . . . . . . . . . 7066 1 227 . 1 1 31 31 LEU HG H 1 1.685 0.02 . . . . . . . . . . 7066 1 228 . 1 1 31 31 LEU HD11 H 1 0.885 0.02 . . . . . . . . . . 7066 1 229 . 1 1 31 31 LEU HD12 H 1 0.885 0.02 . . . . . . . . . . 7066 1 230 . 1 1 31 31 LEU HD13 H 1 0.885 0.02 . . . . . . . . . . 7066 1 231 . 1 1 31 31 LEU CA C 13 57.409 0.3 . . . . . . . . . . 7066 1 232 . 1 1 31 31 LEU CB C 13 41.145 0.3 . . . . . . . . . . 7066 1 233 . 1 1 31 31 LEU CG C 13 25.702 0.3 . . . . . . . . . . 7066 1 234 . 1 1 31 31 LEU CD1 C 13 24.765 0.3 . . . . . . . . . . 7066 1 235 . 1 1 31 31 LEU CD2 C 13 23.099 0.3 . . . . . . . . . . 7066 1 236 . 1 1 31 31 LEU N N 15 123.921 0.2 . . . . . . . . . . 7066 1 237 . 1 1 32 32 ASP H H 1 7.791 0.02 . . . . . . . . . . 7066 1 238 . 1 1 32 32 ASP HA H 1 4.618 0.02 . . . . . . . . . . 7066 1 239 . 1 1 32 32 ASP HB2 H 1 2.813 0.02 . . . . . . . . . . 7066 1 240 . 1 1 32 32 ASP HB3 H 1 2.813 0.02 . . . . . . . . . . 7066 1 241 . 1 1 32 32 ASP CA C 13 54.235 0.3 . . . . . . . . . . 7066 1 242 . 1 1 32 32 ASP CB C 13 40.494 0.3 . . . . . . . . . . 7066 1 243 . 1 1 32 32 ASP N N 15 118.185 0.2 . . . . . . . . . . 7066 1 244 . 1 1 33 33 GLY H H 1 7.728 0.02 . . . . . . . . . . 7066 1 245 . 1 1 33 33 GLY HA2 H 1 4.209 0.02 . . . . . . . . . . 7066 1 246 . 1 1 33 33 GLY HA3 H 1 3.664 0.02 . . . . . . . . . . 7066 1 247 . 1 1 33 33 GLY CA C 13 44.947 0.3 . . . . . . . . . . 7066 1 248 . 1 1 33 33 GLY N N 15 106.818 0.2 . . . . . . . . . . 7066 1 249 . 1 1 34 34 VAL H H 1 8.086 0.02 . . . . . . . . . . 7066 1 250 . 1 1 34 34 VAL HA H 1 3.883 0.02 . . . . . . . . . . 7066 1 251 . 1 1 34 34 VAL HB H 1 1.845 0.02 . . . . . . . . . . 7066 1 252 . 1 1 34 34 VAL HG11 H 1 0.625 0.02 . . . . . . . . . . 7066 1 253 . 1 1 34 34 VAL HG12 H 1 0.625 0.02 . . . . . . . . . . 7066 1 254 . 1 1 34 34 VAL HG13 H 1 0.625 0.02 . . . . . . . . . . 7066 1 255 . 1 1 34 34 VAL HG21 H 1 0.364 0.02 . . . . . . . . . . 7066 1 256 . 1 1 34 34 VAL HG22 H 1 0.364 0.02 . . . . . . . . . . 7066 1 257 . 1 1 34 34 VAL HG23 H 1 0.364 0.02 . . . . . . . . . . 7066 1 258 . 1 1 34 34 VAL CA C 13 61.810 0.3 . . . . . . . . . . 7066 1 259 . 1 1 34 34 VAL CB C 13 28.797 0.3 . . . . . . . . . . 7066 1 260 . 1 1 34 34 VAL CG1 C 13 21.024 0.3 . . . . . . . . . . 7066 1 261 . 1 1 34 34 VAL CG2 C 13 18.267 0.3 . . . . . . . . . . 7066 1 262 . 1 1 34 34 VAL N N 15 125.490 0.2 . . . . . . . . . . 7066 1 263 . 1 1 35 35 CYS H H 1 7.540 0.02 . . . . . . . . . . 7066 1 264 . 1 1 35 35 CYS HA H 1 3.895 0.02 . . . . . . . . . . 7066 1 265 . 1 1 35 35 CYS HB2 H 1 2.945 0.02 . . . . . . . . . . 7066 1 266 . 1 1 35 35 CYS HB3 H 1 2.945 0.02 . . . . . . . . . . 7066 1 267 . 1 1 35 35 CYS CA C 13 57.672 0.3 . . . . . . . . . . 7066 1 268 . 1 1 35 35 CYS CB C 13 30.330 0.3 . . . . . . . . . . 7066 1 269 . 1 1 35 35 CYS N N 15 116.782 0.2 . . . . . . . . . . 7066 1 270 . 1 1 36 36 TYR H H 1 7.370 0.02 . . . . . . . . . . 7066 1 271 . 1 1 36 36 TYR HA H 1 5.651 0.02 . . . . . . . . . . 7066 1 272 . 1 1 36 36 TYR HB2 H 1 3.452 0.02 . . . . . . . . . . 7066 1 273 . 1 1 36 36 TYR HB3 H 1 2.739 0.02 . . . . . . . . . . 7066 1 274 . 1 1 36 36 TYR HD1 H 1 6.733 0.02 . . . . . . . . . . 7066 1 275 . 1 1 36 36 TYR HD2 H 1 6.733 0.02 . . . . . . . . . . 7066 1 276 . 1 1 36 36 TYR HE1 H 1 7.370 0.02 . . . . . . . . . . 7066 1 277 . 1 1 36 36 TYR HE2 H 1 7.370 0.02 . . . . . . . . . . 7066 1 278 . 1 1 36 36 TYR C C 13 176.346 0.3 . . . . . . . . . . 7066 1 279 . 1 1 36 36 TYR CA C 13 54.235 0.3 . . . . . . . . . . 7066 1 280 . 1 1 36 36 TYR CB C 13 38.635 0.3 . . . . . . . . . . 7066 1 281 . 1 1 36 36 TYR N N 15 118.791 0.2 . . . . . . . . . . 7066 1 282 . 1 1 37 37 PRO HA H 1 4.402 0.02 . . . . . . . . . . 7066 1 283 . 1 1 37 37 PRO HB2 H 1 2.291 0.02 . . . . . . . . . . 7066 1 284 . 1 1 37 37 PRO HB3 H 1 1.816 0.02 . . . . . . . . . . 7066 1 285 . 1 1 37 37 PRO HG2 H 1 1.998 0.02 . . . . . . . . . . 7066 1 286 . 1 1 37 37 PRO HG3 H 1 1.998 0.02 . . . . . . . . . . 7066 1 287 . 1 1 37 37 PRO HD2 H 1 4.400 0.02 . . . . . . . . . . 7066 1 288 . 1 1 37 37 PRO HD3 H 1 4.290 0.02 . . . . . . . . . . 7066 1 289 . 1 1 37 37 PRO CA C 13 62.262 0.3 . . . . . . . . . . 7066 1 290 . 1 1 37 37 PRO CB C 13 31.487 0.3 . . . . . . . . . . 7066 1 291 . 1 1 37 37 PRO CG C 13 26.220 0.3 . . . . . . . . . . 7066 1 292 . 1 1 37 37 PRO CD C 13 50.136 0.3 . . . . . . . . . . 7066 1 293 . 1 1 39 39 GLN H H 1 7.199 0.02 . . . . . . . . . . 7066 1 294 . 1 1 39 39 GLN HA H 1 4.279 0.02 . . . . . . . . . . 7066 1 295 . 1 1 39 39 GLN HB2 H 1 2.277 0.02 . . . . . . . . . . 7066 1 296 . 1 1 39 39 GLN HB3 H 1 2.277 0.02 . . . . . . . . . . 7066 1 297 . 1 1 39 39 GLN HG2 H 1 2.678 0.02 . . . . . . . . . . 7066 1 298 . 1 1 39 39 GLN HG3 H 1 2.468 0.02 . . . . . . . . . . 7066 1 299 . 1 1 39 39 GLN HE21 H 1 6.929 0.02 . . . . . . . . . . 7066 1 300 . 1 1 39 39 GLN HE22 H 1 7.528 0.02 . . . . . . . . . . 7066 1 301 . 1 1 39 39 GLN CA C 13 57.672 0.3 . . . . . . . . . . 7066 1 302 . 1 1 39 39 GLN CB C 13 29.049 0.3 . . . . . . . . . . 7066 1 303 . 1 1 39 39 GLN CG C 13 33.135 0.3 . . . . . . . . . . 7066 1 304 . 1 1 39 39 GLN N N 15 122.462 0.2 . . . . . . . . . . 7066 1 305 . 1 1 39 39 GLN NE2 N 15 110.522 0.2 . . . . . . . . . . 7066 1 306 . 1 1 40 40 LEU H H 1 8.556 0.02 . . . . . . . . . . 7066 1 307 . 1 1 40 40 LEU HA H 1 3.826 0.02 . . . . . . . . . . 7066 1 308 . 1 1 40 40 LEU HB2 H 1 1.197 0.02 . . . . . . . . . . 7066 1 309 . 1 1 40 40 LEU HB3 H 1 1.989 0.02 . . . . . . . . . . 7066 1 310 . 1 1 40 40 LEU HG H 1 0.867 0.02 . . . . . . . . . . 7066 1 311 . 1 1 40 40 LEU HD11 H 1 0.630 0.02 . . . . . . . . . . 7066 1 312 . 1 1 40 40 LEU HD12 H 1 0.630 0.02 . . . . . . . . . . 7066 1 313 . 1 1 40 40 LEU HD13 H 1 0.630 0.02 . . . . . . . . . . 7066 1 314 . 1 1 40 40 LEU HD21 H 1 0.791 0.02 . . . . . . . . . . 7066 1 315 . 1 1 40 40 LEU HD22 H 1 0.791 0.02 . . . . . . . . . . 7066 1 316 . 1 1 40 40 LEU HD23 H 1 0.791 0.02 . . . . . . . . . . 7066 1 317 . 1 1 40 40 LEU CA C 13 57.823 0.3 . . . . . . . . . . 7066 1 318 . 1 1 40 40 LEU CB C 13 42.636 0.3 . . . . . . . . . . 7066 1 319 . 1 1 40 40 LEU CG C 13 26.439 0.3 . . . . . . . . . . 7066 1 320 . 1 1 40 40 LEU CD1 C 13 24.768 0.3 . . . . . . . . . . 7066 1 321 . 1 1 40 40 LEU CD2 C 13 22.773 0.3 . . . . . . . . . . 7066 1 322 . 1 1 40 40 LEU N N 15 121.455 0.2 . . . . . . . . . . 7066 1 323 . 1 1 41 41 ALA H H 1 8.106 0.02 . . . . . . . . . . 7066 1 324 . 1 1 41 41 ALA HA H 1 3.784 0.02 . . . . . . . . . . 7066 1 325 . 1 1 41 41 ALA HB1 H 1 1.468 0.02 . . . . . . . . . . 7066 1 326 . 1 1 41 41 ALA HB2 H 1 1.468 0.02 . . . . . . . . . . 7066 1 327 . 1 1 41 41 ALA HB3 H 1 1.468 0.02 . . . . . . . . . . 7066 1 328 . 1 1 41 41 ALA CA C 13 55.544 0.3 . . . . . . . . . . 7066 1 329 . 1 1 41 41 ALA CB C 13 16.495 0.3 . . . . . . . . . . 7066 1 330 . 1 1 41 41 ALA N N 15 120.174 0.2 . . . . . . . . . . 7066 1 331 . 1 1 42 42 ALA H H 1 7.443 0.02 . . . . . . . . . . 7066 1 332 . 1 1 42 42 ALA HA H 1 4.229 0.02 . . . . . . . . . . 7066 1 333 . 1 1 42 42 ALA HB1 H 1 1.557 0.02 . . . . . . . . . . 7066 1 334 . 1 1 42 42 ALA HB2 H 1 1.557 0.02 . . . . . . . . . . 7066 1 335 . 1 1 42 42 ALA HB3 H 1 1.557 0.02 . . . . . . . . . . 7066 1 336 . 1 1 42 42 ALA CA C 13 54.079 0.3 . . . . . . . . . . 7066 1 337 . 1 1 42 42 ALA CB C 13 17.401 0.3 . . . . . . . . . . 7066 1 338 . 1 1 42 42 ALA N N 15 118.652 0.2 . . . . . . . . . . 7066 1 339 . 1 1 43 43 HIS H H 1 8.654 0.02 . . . . . . . . . . 7066 1 340 . 1 1 43 43 HIS HA H 1 4.373 0.02 . . . . . . . . . . 7066 1 341 . 1 1 43 43 HIS HB2 H 1 3.294 0.02 . . . . . . . . . . 7066 1 342 . 1 1 43 43 HIS HB3 H 1 3.151 0.02 . . . . . . . . . . 7066 1 343 . 1 1 43 43 HIS HD2 H 1 6.619 0.02 . . . . . . . . . . 7066 1 344 . 1 1 43 43 HIS HE1 H 1 7.828 0.02 . . . . . . . . . . 7066 1 345 . 1 1 43 43 HIS C C 13 174.544 0.3 . . . . . . . . . . 7066 1 346 . 1 1 43 43 HIS CA C 13 58.565 0.3 . . . . . . . . . . 7066 1 347 . 1 1 43 43 HIS CB C 13 31.447 0.3 . . . . . . . . . . 7066 1 348 . 1 1 43 43 HIS N N 15 118.221 0.2 . . . . . . . . . . 7066 1 349 . 1 1 44 44 LEU H H 1 7.954 0.02 . . . . . . . . . . 7066 1 350 . 1 1 44 44 LEU HA H 1 4.309 0.02 . . . . . . . . . . 7066 1 351 . 1 1 44 44 LEU HB2 H 1 1.852 0.02 . . . . . . . . . . 7066 1 352 . 1 1 44 44 LEU HB3 H 1 1.439 0.02 . . . . . . . . . . 7066 1 353 . 1 1 44 44 LEU HG H 1 0.728 0.02 . . . . . . . . . . 7066 1 354 . 1 1 44 44 LEU HD11 H 1 0.824 0.02 . . . . . . . . . . 7066 1 355 . 1 1 44 44 LEU HD12 H 1 0.824 0.02 . . . . . . . . . . 7066 1 356 . 1 1 44 44 LEU HD13 H 1 0.824 0.02 . . . . . . . . . . 7066 1 357 . 1 1 44 44 LEU HD21 H 1 0.703 0.02 . . . . . . . . . . 7066 1 358 . 1 1 44 44 LEU HD22 H 1 0.703 0.02 . . . . . . . . . . 7066 1 359 . 1 1 44 44 LEU HD23 H 1 0.703 0.02 . . . . . . . . . . 7066 1 360 . 1 1 44 44 LEU C C 13 171.698 0.3 . . . . . . . . . . 7066 1 361 . 1 1 44 44 LEU CA C 13 53.610 0.3 . . . . . . . . . . 7066 1 362 . 1 1 44 44 LEU CB C 13 42.426 0.3 . . . . . . . . . . 7066 1 363 . 1 1 44 44 LEU CG C 13 26.263 0.3 . . . . . . . . . . 7066 1 364 . 1 1 44 44 LEU CD1 C 13 22.796 0.3 . . . . . . . . . . 7066 1 365 . 1 1 44 44 LEU N N 15 113.283 0.2 . . . . . . . . . . 7066 1 366 . 1 1 45 45 GLY H H 1 7.848 0.02 . . . . . . . . . . 7066 1 367 . 1 1 45 45 GLY HA2 H 1 3.951 0.02 . . . . . . . . . . 7066 1 368 . 1 1 45 45 GLY HA3 H 1 3.788 0.02 . . . . . . . . . . 7066 1 369 . 1 1 45 45 GLY CA C 13 46.257 0.3 . . . . . . . . . . 7066 1 370 . 1 1 45 45 GLY N N 15 110.422 0.2 . . . . . . . . . . 7066 1 371 . 1 1 46 46 LEU H H 1 8.034 0.02 . . . . . . . . . . 7066 1 372 . 1 1 46 46 LEU HA H 1 4.885 0.02 . . . . . . . . . . 7066 1 373 . 1 1 46 46 LEU HB2 H 1 1.649 0.02 . . . . . . . . . . 7066 1 374 . 1 1 46 46 LEU HB3 H 1 1.324 0.02 . . . . . . . . . . 7066 1 375 . 1 1 46 46 LEU HD11 H 1 0.711 0.02 . . . . . . . . . . 7066 1 376 . 1 1 46 46 LEU HD12 H 1 0.711 0.02 . . . . . . . . . . 7066 1 377 . 1 1 46 46 LEU HD13 H 1 0.711 0.02 . . . . . . . . . . 7066 1 378 . 1 1 46 46 LEU HD21 H 1 0.887 0.02 . . . . . . . . . . 7066 1 379 . 1 1 46 46 LEU HD22 H 1 0.887 0.02 . . . . . . . . . . 7066 1 380 . 1 1 46 46 LEU HD23 H 1 0.887 0.02 . . . . . . . . . . 7066 1 381 . 1 1 46 46 LEU CA C 13 51.706 0.3 . . . . . . . . . . 7066 1 382 . 1 1 46 46 LEU CB C 13 46.631 0.3 . . . . . . . . . . 7066 1 383 . 1 1 46 46 LEU CD1 C 13 25.623 0.3 . . . . . . . . . . 7066 1 384 . 1 1 46 46 LEU CD2 C 13 21.702 0.3 . . . . . . . . . . 7066 1 385 . 1 1 46 46 LEU N N 15 119.142 0.2 . . . . . . . . . . 7066 1 386 . 1 1 47 47 THR H H 1 8.433 0.02 . . . . . . . . . . 7066 1 387 . 1 1 47 47 THR HA H 1 4.489 0.02 . . . . . . . . . . 7066 1 388 . 1 1 47 47 THR HB H 1 4.904 0.02 . . . . . . . . . . 7066 1 389 . 1 1 47 47 THR HG21 H 1 1.388 0.02 . . . . . . . . . . 7066 1 390 . 1 1 47 47 THR HG22 H 1 1.388 0.02 . . . . . . . . . . 7066 1 391 . 1 1 47 47 THR HG23 H 1 1.388 0.02 . . . . . . . . . . 7066 1 392 . 1 1 47 47 THR CA C 13 60.209 0.3 . . . . . . . . . . 7066 1 393 . 1 1 47 47 THR CB C 13 70.024 0.3 . . . . . . . . . . 7066 1 394 . 1 1 47 47 THR CG2 C 13 21.115 0.3 . . . . . . . . . . 7066 1 395 . 1 1 47 47 THR N N 15 109.686 0.2 . . . . . . . . . . 7066 1 396 . 1 1 49 49 SER HA H 1 4.213 0.02 . . . . . . . . . . 7066 1 397 . 1 1 49 49 SER HB2 H 1 3.888 0.02 . . . . . . . . . . 7066 1 398 . 1 1 49 49 SER HB3 H 1 3.888 0.02 . . . . . . . . . . 7066 1 399 . 1 1 49 49 SER CA C 13 60.632 0.3 . . . . . . . . . . 7066 1 400 . 1 1 49 49 SER CB C 13 61.407 0.3 . . . . . . . . . . 7066 1 401 . 1 1 50 50 ASN H H 1 7.687 0.02 . . . . . . . . . . 7066 1 402 . 1 1 50 50 ASN HA H 1 4.609 0.02 . . . . . . . . . . 7066 1 403 . 1 1 50 50 ASN HB2 H 1 2.925 0.02 . . . . . . . . . . 7066 1 404 . 1 1 50 50 ASN HB3 H 1 2.925 0.02 . . . . . . . . . . 7066 1 405 . 1 1 50 50 ASN CA C 13 55.485 0.3 . . . . . . . . . . 7066 1 406 . 1 1 50 50 ASN CB C 13 38.223 0.3 . . . . . . . . . . 7066 1 407 . 1 1 50 50 ASN N N 15 121.305 0.2 . . . . . . . . . . 7066 1 408 . 1 1 51 51 VAL H H 1 8.222 0.02 . . . . . . . . . . 7066 1 409 . 1 1 51 51 VAL HA H 1 3.517 0.02 . . . . . . . . . . 7066 1 410 . 1 1 51 51 VAL HB H 1 2.143 0.02 . . . . . . . . . . 7066 1 411 . 1 1 51 51 VAL HG11 H 1 0.919 0.02 . . . . . . . . . . 7066 1 412 . 1 1 51 51 VAL HG12 H 1 0.919 0.02 . . . . . . . . . . 7066 1 413 . 1 1 51 51 VAL HG13 H 1 0.919 0.02 . . . . . . . . . . 7066 1 414 . 1 1 51 51 VAL HG21 H 1 0.936 0.02 . . . . . . . . . . 7066 1 415 . 1 1 51 51 VAL HG22 H 1 0.936 0.02 . . . . . . . . . . 7066 1 416 . 1 1 51 51 VAL HG23 H 1 0.936 0.02 . . . . . . . . . . 7066 1 417 . 1 1 51 51 VAL CA C 13 66.916 0.3 . . . . . . . . . . 7066 1 418 . 1 1 51 51 VAL CB C 13 30.378 0.3 . . . . . . . . . . 7066 1 419 . 1 1 51 51 VAL CG1 C 13 23.476 0.3 . . . . . . . . . . 7066 1 420 . 1 1 51 51 VAL CG2 C 13 20.740 0.3 . . . . . . . . . . 7066 1 421 . 1 1 51 51 VAL N N 15 118.185 0.2 . . . . . . . . . . 7066 1 422 . 1 1 52 52 SER H H 1 8.517 0.02 . . . . . . . . . . 7066 1 423 . 1 1 52 52 SER HA H 1 4.015 0.02 . . . . . . . . . . 7066 1 424 . 1 1 52 52 SER HB2 H 1 4.028 0.02 . . . . . . . . . . 7066 1 425 . 1 1 52 52 SER HB3 H 1 4.028 0.02 . . . . . . . . . . 7066 1 426 . 1 1 52 52 SER CA C 13 62.062 0.3 . . . . . . . . . . 7066 1 427 . 1 1 52 52 SER CB C 13 62.703 0.3 . . . . . . . . . . 7066 1 428 . 1 1 52 52 SER N N 15 115.350 0.2 . . . . . . . . . . 7066 1 429 . 1 1 53 53 ASN H H 1 8.049 0.02 . . . . . . . . . . 7066 1 430 . 1 1 53 53 ASN HA H 1 4.453 0.02 . . . . . . . . . . 7066 1 431 . 1 1 53 53 ASN HB2 H 1 2.917 0.02 . . . . . . . . . . 7066 1 432 . 1 1 53 53 ASN HB3 H 1 2.694 0.02 . . . . . . . . . . 7066 1 433 . 1 1 53 53 ASN HD21 H 1 7.467 0.02 . . . . . . . . . . 7066 1 434 . 1 1 53 53 ASN HD22 H 1 6.833 0.02 . . . . . . . . . . 7066 1 435 . 1 1 53 53 ASN CA C 13 55.733 0.3 . . . . . . . . . . 7066 1 436 . 1 1 53 53 ASN CB C 13 37.131 0.3 . . . . . . . . . . 7066 1 437 . 1 1 53 53 ASN N N 15 121.189 0.2 . . . . . . . . . . 7066 1 438 . 1 1 53 53 ASN ND2 N 15 111.873 0.2 . . . . . . . . . . 7066 1 439 . 1 1 54 54 HIS H H 1 7.729 0.02 . . . . . . . . . . 7066 1 440 . 1 1 54 54 HIS HA H 1 4.214 0.02 . . . . . . . . . . 7066 1 441 . 1 1 54 54 HIS HB2 H 1 2.877 0.02 . . . . . . . . . . 7066 1 442 . 1 1 54 54 HIS HB3 H 1 2.664 0.02 . . . . . . . . . . 7066 1 443 . 1 1 54 54 HIS HD2 H 1 6.984 0.02 . . . . . . . . . . 7066 1 444 . 1 1 54 54 HIS CA C 13 60.485 0.3 . . . . . . . . . . 7066 1 445 . 1 1 54 54 HIS CB C 13 31.009 0.3 . . . . . . . . . . 7066 1 446 . 1 1 54 54 HIS N N 15 119.309 0.2 . . . . . . . . . . 7066 1 447 . 1 1 55 55 LEU H H 1 8.878 0.02 . . . . . . . . . . 7066 1 448 . 1 1 55 55 LEU HA H 1 3.823 0.02 . . . . . . . . . . 7066 1 449 . 1 1 55 55 LEU HB2 H 1 1.816 0.02 . . . . . . . . . . 7066 1 450 . 1 1 55 55 LEU HB3 H 1 0.876 0.02 . . . . . . . . . . 7066 1 451 . 1 1 55 55 LEU HG H 1 1.463 0.02 . . . . . . . . . . 7066 1 452 . 1 1 55 55 LEU HD11 H 1 0.122 0.02 . . . . . . . . . . 7066 1 453 . 1 1 55 55 LEU HD12 H 1 0.122 0.02 . . . . . . . . . . 7066 1 454 . 1 1 55 55 LEU HD13 H 1 0.122 0.02 . . . . . . . . . . 7066 1 455 . 1 1 55 55 LEU HD21 H 1 0.140 0.02 . . . . . . . . . . 7066 1 456 . 1 1 55 55 LEU HD22 H 1 0.140 0.02 . . . . . . . . . . 7066 1 457 . 1 1 55 55 LEU HD23 H 1 0.140 0.02 . . . . . . . . . . 7066 1 458 . 1 1 55 55 LEU CA C 13 57.679 0.3 . . . . . . . . . . 7066 1 459 . 1 1 55 55 LEU CB C 13 40.322 0.3 . . . . . . . . . . 7066 1 460 . 1 1 55 55 LEU CG C 13 25.534 0.3 . . . . . . . . . . 7066 1 461 . 1 1 55 55 LEU CD1 C 13 24.391 0.3 . . . . . . . . . . 7066 1 462 . 1 1 55 55 LEU CD2 C 13 20.777 0.3 . . . . . . . . . . 7066 1 463 . 1 1 55 55 LEU N N 15 120.216 0.2 . . . . . . . . . . 7066 1 464 . 1 1 56 56 SER H H 1 8.170 0.02 . . . . . . . . . . 7066 1 465 . 1 1 56 56 SER HA H 1 4.027 0.02 . . . . . . . . . . 7066 1 466 . 1 1 56 56 SER HB3 H 1 4.095 0.02 . . . . . . . . . . 7066 1 467 . 1 1 56 56 SER CA C 13 61.717 0.3 . . . . . . . . . . 7066 1 468 . 1 1 56 56 SER CB C 13 62.034 0.3 . . . . . . . . . . 7066 1 469 . 1 1 56 56 SER N N 15 114.825 0.2 . . . . . . . . . . 7066 1 470 . 1 1 57 57 CYS H H 1 7.402 0.02 . . . . . . . . . . 7066 1 471 . 1 1 57 57 CYS HA H 1 4.210 0.02 . . . . . . . . . . 7066 1 472 . 1 1 57 57 CYS HB2 H 1 2.991 0.02 . . . . . . . . . . 7066 1 473 . 1 1 57 57 CYS HB3 H 1 2.991 0.02 . . . . . . . . . . 7066 1 474 . 1 1 57 57 CYS CA C 13 62.873 0.3 . . . . . . . . . . 7066 1 475 . 1 1 57 57 CYS CB C 13 26.756 0.3 . . . . . . . . . . 7066 1 476 . 1 1 57 57 CYS N N 15 124.310 0.2 . . . . . . . . . . 7066 1 477 . 1 1 58 58 LEU H H 1 8.660 0.02 . . . . . . . . . . 7066 1 478 . 1 1 58 58 LEU HA H 1 4.494 0.02 . . . . . . . . . . 7066 1 479 . 1 1 58 58 LEU HB2 H 1 1.934 0.02 . . . . . . . . . . 7066 1 480 . 1 1 58 58 LEU HB3 H 1 1.934 0.02 . . . . . . . . . . 7066 1 481 . 1 1 58 58 LEU HD11 H 1 0.866 0.02 . . . . . . . . . . 7066 1 482 . 1 1 58 58 LEU HD12 H 1 0.866 0.02 . . . . . . . . . . 7066 1 483 . 1 1 58 58 LEU HD13 H 1 0.866 0.02 . . . . . . . . . . 7066 1 484 . 1 1 58 58 LEU HD21 H 1 0.628 0.02 . . . . . . . . . . 7066 1 485 . 1 1 58 58 LEU HD22 H 1 0.628 0.02 . . . . . . . . . . 7066 1 486 . 1 1 58 58 LEU HD23 H 1 0.628 0.02 . . . . . . . . . . 7066 1 487 . 1 1 58 58 LEU CA C 13 57.898 0.3 . . . . . . . . . . 7066 1 488 . 1 1 58 58 LEU CB C 13 42.004 0.3 . . . . . . . . . . 7066 1 489 . 1 1 58 58 LEU CG C 13 27.224 0.3 . . . . . . . . . . 7066 1 490 . 1 1 58 58 LEU CD1 C 13 26.960 0.3 . . . . . . . . . . 7066 1 491 . 1 1 58 58 LEU CD2 C 13 25.902 0.3 . . . . . . . . . . 7066 1 492 . 1 1 58 58 LEU N N 15 123.421 0.2 . . . . . . . . . . 7066 1 493 . 1 1 59 59 ARG H H 1 8.807 0.02 . . . . . . . . . . 7066 1 494 . 1 1 59 59 ARG HA H 1 4.047 0.02 . . . . . . . . . . 7066 1 495 . 1 1 59 59 ARG HB2 H 1 2.121 0.02 . . . . . . . . . . 7066 1 496 . 1 1 59 59 ARG HB3 H 1 2.121 0.02 . . . . . . . . . . 7066 1 497 . 1 1 59 59 ARG HG2 H 1 1.858 0.02 . . . . . . . . . . 7066 1 498 . 1 1 59 59 ARG HG3 H 1 1.935 0.02 . . . . . . . . . . 7066 1 499 . 1 1 59 59 ARG HD2 H 1 3.337 0.02 . . . . . . . . . . 7066 1 500 . 1 1 59 59 ARG HD3 H 1 3.216 0.02 . . . . . . . . . . 7066 1 501 . 1 1 59 59 ARG CA C 13 58.056 0.3 . . . . . . . . . . 7066 1 502 . 1 1 59 59 ARG CB C 13 29.674 0.3 . . . . . . . . . . 7066 1 503 . 1 1 59 59 ARG CG C 13 26.541 0.3 . . . . . . . . . . 7066 1 504 . 1 1 59 59 ARG CD C 13 42.493 0.3 . . . . . . . . . . 7066 1 505 . 1 1 59 59 ARG N N 15 121.025 0.2 . . . . . . . . . . 7066 1 506 . 1 1 60 60 GLY H H 1 8.751 0.02 . . . . . . . . . . 7066 1 507 . 1 1 60 60 GLY HA2 H 1 4.737 0.02 . . . . . . . . . . 7066 1 508 . 1 1 60 60 GLY HA3 H 1 4.061 0.02 . . . . . . . . . . 7066 1 509 . 1 1 60 60 GLY CA C 13 47.390 0.3 . . . . . . . . . . 7066 1 510 . 1 1 60 60 GLY N N 15 111.728 0.2 . . . . . . . . . . 7066 1 511 . 1 1 61 61 CYS H H 1 7.892 0.02 . . . . . . . . . . 7066 1 512 . 1 1 61 61 CYS HA H 1 4.037 0.02 . . . . . . . . . . 7066 1 513 . 1 1 61 61 CYS HB2 H 1 3.018 0.02 . . . . . . . . . . 7066 1 514 . 1 1 61 61 CYS CA C 13 63.596 0.3 . . . . . . . . . . 7066 1 515 . 1 1 61 61 CYS CB C 13 30.455 0.3 . . . . . . . . . . 7066 1 516 . 1 1 61 61 CYS N N 15 116.423 0.2 . . . . . . . . . . 7066 1 517 . 1 1 62 62 GLY H H 1 7.794 0.02 . . . . . . . . . . 7066 1 518 . 1 1 62 62 GLY HA2 H 1 4.100 0.02 . . . . . . . . . . 7066 1 519 . 1 1 62 62 GLY CA C 13 45.351 0.3 . . . . . . . . . . 7066 1 520 . 1 1 62 62 GLY N N 15 104.591 0.2 . . . . . . . . . . 7066 1 521 . 1 1 63 63 LEU H H 1 7.945 0.02 . . . . . . . . . . 7066 1 522 . 1 1 63 63 LEU HA H 1 4.109 0.02 . . . . . . . . . . 7066 1 523 . 1 1 63 63 LEU HG H 1 1.747 0.02 . . . . . . . . . . 7066 1 524 . 1 1 63 63 LEU HD11 H 1 0.819 0.02 . . . . . . . . . . 7066 1 525 . 1 1 63 63 LEU HD12 H 1 0.819 0.02 . . . . . . . . . . 7066 1 526 . 1 1 63 63 LEU HD13 H 1 0.819 0.02 . . . . . . . . . . 7066 1 527 . 1 1 63 63 LEU CA C 13 56.937 0.3 . . . . . . . . . . 7066 1 528 . 1 1 63 63 LEU CB C 13 42.739 0.3 . . . . . . . . . . 7066 1 529 . 1 1 63 63 LEU CG C 13 27.835 0.3 . . . . . . . . . . 7066 1 530 . 1 1 63 63 LEU CD1 C 13 23.752 0.3 . . . . . . . . . . 7066 1 531 . 1 1 63 63 LEU N N 15 116.865 0.2 . . . . . . . . . . 7066 1 532 . 1 1 64 64 VAL H H 1 7.015 0.02 . . . . . . . . . . 7066 1 533 . 1 1 64 64 VAL HA H 1 5.096 0.02 . . . . . . . . . . 7066 1 534 . 1 1 64 64 VAL HB H 1 1.896 0.02 . . . . . . . . . . 7066 1 535 . 1 1 64 64 VAL HG11 H 1 0.780 0.02 . . . . . . . . . . 7066 1 536 . 1 1 64 64 VAL HG12 H 1 0.780 0.02 . . . . . . . . . . 7066 1 537 . 1 1 64 64 VAL HG13 H 1 0.780 0.02 . . . . . . . . . . 7066 1 538 . 1 1 64 64 VAL HG21 H 1 0.649 0.02 . . . . . . . . . . 7066 1 539 . 1 1 64 64 VAL HG22 H 1 0.649 0.02 . . . . . . . . . . 7066 1 540 . 1 1 64 64 VAL HG23 H 1 0.649 0.02 . . . . . . . . . . 7066 1 541 . 1 1 64 64 VAL CA C 13 57.125 0.3 . . . . . . . . . . 7066 1 542 . 1 1 64 64 VAL CB C 13 35.289 0.3 . . . . . . . . . . 7066 1 543 . 1 1 64 64 VAL CG1 C 13 21.682 0.3 . . . . . . . . . . 7066 1 544 . 1 1 64 64 VAL CG2 C 13 20.325 0.3 . . . . . . . . . . 7066 1 545 . 1 1 64 64 VAL N N 15 109.325 0.2 . . . . . . . . . . 7066 1 546 . 1 1 65 65 VAL H H 1 9.006 0.02 . . . . . . . . . . 7066 1 547 . 1 1 65 65 VAL HA H 1 4.516 0.02 . . . . . . . . . . 7066 1 548 . 1 1 65 65 VAL HB H 1 2.003 0.02 . . . . . . . . . . 7066 1 549 . 1 1 65 65 VAL HG11 H 1 0.864 0.02 . . . . . . . . . . 7066 1 550 . 1 1 65 65 VAL HG12 H 1 0.864 0.02 . . . . . . . . . . 7066 1 551 . 1 1 65 65 VAL HG13 H 1 0.864 0.02 . . . . . . . . . . 7066 1 552 . 1 1 65 65 VAL HG21 H 1 0.782 0.02 . . . . . . . . . . 7066 1 553 . 1 1 65 65 VAL HG22 H 1 0.782 0.02 . . . . . . . . . . 7066 1 554 . 1 1 65 65 VAL HG23 H 1 0.782 0.02 . . . . . . . . . . 7066 1 555 . 1 1 65 65 VAL C C 13 177.869 0.3 . . . . . . . . . . 7066 1 556 . 1 1 65 65 VAL CA C 13 59.076 0.3 . . . . . . . . . . 7066 1 557 . 1 1 65 65 VAL CB C 13 34.487 0.3 . . . . . . . . . . 7066 1 558 . 1 1 65 65 VAL CG1 C 13 20.681 0.3 . . . . . . . . . . 7066 1 559 . 1 1 65 65 VAL CG2 C 13 18.688 0.3 . . . . . . . . . . 7066 1 560 . 1 1 65 65 VAL N N 15 118.135 0.2 . . . . . . . . . . 7066 1 561 . 1 1 66 66 ALA H H 1 8.330 0.02 . . . . . . . . . . 7066 1 562 . 1 1 66 66 ALA HA H 1 4.682 0.02 . . . . . . . . . . 7066 1 563 . 1 1 66 66 ALA HB1 H 1 0.727 0.02 . . . . . . . . . . 7066 1 564 . 1 1 66 66 ALA HB2 H 1 0.727 0.02 . . . . . . . . . . 7066 1 565 . 1 1 66 66 ALA HB3 H 1 0.727 0.02 . . . . . . . . . . 7066 1 566 . 1 1 66 66 ALA CA C 13 49.314 0.3 . . . . . . . . . . 7066 1 567 . 1 1 66 66 ALA CB C 13 19.976 0.3 . . . . . . . . . . 7066 1 568 . 1 1 66 66 ALA N N 15 126.183 0.2 . . . . . . . . . . 7066 1 569 . 1 1 67 67 THR H H 1 8.642 0.02 . . . . . . . . . . 7066 1 570 . 1 1 67 67 THR HA H 1 4.407 0.02 . . . . . . . . . . 7066 1 571 . 1 1 67 67 THR HB H 1 3.922 0.02 . . . . . . . . . . 7066 1 572 . 1 1 67 67 THR HG21 H 1 1.072 0.02 . . . . . . . . . . 7066 1 573 . 1 1 67 67 THR HG22 H 1 1.072 0.02 . . . . . . . . . . 7066 1 574 . 1 1 67 67 THR HG23 H 1 1.072 0.02 . . . . . . . . . . 7066 1 575 . 1 1 67 67 THR CA C 13 60.054 0.3 . . . . . . . . . . 7066 1 576 . 1 1 67 67 THR CB C 13 70.456 0.3 . . . . . . . . . . 7066 1 577 . 1 1 67 67 THR CG2 C 13 20.674 0.3 . . . . . . . . . . 7066 1 578 . 1 1 67 67 THR N N 15 116.581 0.2 . . . . . . . . . . 7066 1 579 . 1 1 68 68 TYR H H 1 8.603 0.02 . . . . . . . . . . 7066 1 580 . 1 1 68 68 TYR HA H 1 4.771 0.02 . . . . . . . . . . 7066 1 581 . 1 1 68 68 TYR HB2 H 1 3.042 0.02 . . . . . . . . . . 7066 1 582 . 1 1 68 68 TYR HB3 H 1 2.806 0.02 . . . . . . . . . . 7066 1 583 . 1 1 68 68 TYR HD1 H 1 7.037 0.02 . . . . . . . . . . 7066 1 584 . 1 1 68 68 TYR HD2 H 1 7.037 0.02 . . . . . . . . . . 7066 1 585 . 1 1 68 68 TYR HE1 H 1 6.711 0.02 . . . . . . . . . . 7066 1 586 . 1 1 68 68 TYR HE2 H 1 6.711 0.02 . . . . . . . . . . 7066 1 587 . 1 1 68 68 TYR CA C 13 57.917 0.3 . . . . . . . . . . 7066 1 588 . 1 1 68 68 TYR CB C 13 38.573 0.3 . . . . . . . . . . 7066 1 589 . 1 1 68 68 TYR N N 15 123.000 0.2 . . . . . . . . . . 7066 1 590 . 1 1 69 69 GLU H H 1 8.680 0.02 . . . . . . . . . . 7066 1 591 . 1 1 69 69 GLU HA H 1 4.304 0.02 . . . . . . . . . . 7066 1 592 . 1 1 69 69 GLU HB2 H 1 2.058 0.02 . . . . . . . . . . 7066 1 593 . 1 1 69 69 GLU HB3 H 1 1.950 0.02 . . . . . . . . . . 7066 1 594 . 1 1 69 69 GLU HG2 H 1 2.182 0.02 . . . . . . . . . . 7066 1 595 . 1 1 69 69 GLU HG3 H 1 2.182 0.02 . . . . . . . . . . 7066 1 596 . 1 1 69 69 GLU CA C 13 54.225 0.3 . . . . . . . . . . 7066 1 597 . 1 1 69 69 GLU CB C 13 29.866 0.3 . . . . . . . . . . 7066 1 598 . 1 1 69 69 GLU CG C 13 35.477 0.3 . . . . . . . . . . 7066 1 599 . 1 1 69 69 GLU N N 15 125.871 0.2 . . . . . . . . . . 7066 1 600 . 1 1 71 71 ARG HA H 1 4.343 0.02 . . . . . . . . . . 7066 1 601 . 1 1 71 71 ARG HB2 H 1 1.695 0.02 . . . . . . . . . . 7066 1 602 . 1 1 71 71 ARG HB3 H 1 1.695 0.02 . . . . . . . . . . 7066 1 603 . 1 1 71 71 ARG HG2 H 1 1.445 0.02 . . . . . . . . . . 7066 1 604 . 1 1 71 71 ARG HG3 H 1 1.445 0.02 . . . . . . . . . . 7066 1 605 . 1 1 71 71 ARG HD2 H 1 3.015 0.02 . . . . . . . . . . 7066 1 606 . 1 1 71 71 ARG HD3 H 1 3.015 0.02 . . . . . . . . . . 7066 1 607 . 1 1 71 71 ARG CA C 13 55.526 0.3 . . . . . . . . . . 7066 1 608 . 1 1 71 71 ARG CB C 13 28.294 0.3 . . . . . . . . . . 7066 1 609 . 1 1 71 71 ARG CG C 13 24.004 0.3 . . . . . . . . . . 7066 1 610 . 1 1 71 71 ARG CD C 13 41.370 0.3 . . . . . . . . . . 7066 1 611 . 1 1 72 72 GLN H H 1 7.903 0.02 . . . . . . . . . . 7066 1 612 . 1 1 72 72 GLN HA H 1 4.668 0.02 . . . . . . . . . . 7066 1 613 . 1 1 72 72 GLN HB2 H 1 2.222 0.02 . . . . . . . . . . 7066 1 614 . 1 1 72 72 GLN HB3 H 1 2.181 0.02 . . . . . . . . . . 7066 1 615 . 1 1 72 72 GLN HG2 H 1 2.302 0.02 . . . . . . . . . . 7066 1 616 . 1 1 72 72 GLN HG3 H 1 2.302 0.02 . . . . . . . . . . 7066 1 617 . 1 1 72 72 GLN HE21 H 1 7.624 0.02 . . . . . . . . . . 7066 1 618 . 1 1 72 72 GLN HE22 H 1 6.753 0.02 . . . . . . . . . . 7066 1 619 . 1 1 72 72 GLN CA C 13 54.079 0.3 . . . . . . . . . . 7066 1 620 . 1 1 72 72 GLN CB C 13 30.438 0.3 . . . . . . . . . . 7066 1 621 . 1 1 72 72 GLN CG C 13 33.272 0.3 . . . . . . . . . . 7066 1 622 . 1 1 72 72 GLN N N 15 118.437 0.2 . . . . . . . . . . 7066 1 623 . 1 1 72 72 GLN NE2 N 15 112.666 0.2 . . . . . . . . . . 7066 1 624 . 1 1 73 73 VAL H H 1 8.224 0.02 . . . . . . . . . . 7066 1 625 . 1 1 73 73 VAL HA H 1 4.247 0.02 . . . . . . . . . . 7066 1 626 . 1 1 73 73 VAL HB H 1 1.783 0.02 . . . . . . . . . . 7066 1 627 . 1 1 73 73 VAL HG11 H 1 0.529 0.02 . . . . . . . . . . 7066 1 628 . 1 1 73 73 VAL HG12 H 1 0.529 0.02 . . . . . . . . . . 7066 1 629 . 1 1 73 73 VAL HG13 H 1 0.529 0.02 . . . . . . . . . . 7066 1 630 . 1 1 73 73 VAL CA C 13 60.887 0.3 . . . . . . . . . . 7066 1 631 . 1 1 73 73 VAL CB C 13 32.284 0.3 . . . . . . . . . . 7066 1 632 . 1 1 73 73 VAL CG1 C 13 20.954 0.3 . . . . . . . . . . 7066 1 633 . 1 1 73 73 VAL CG2 C 13 20.115 0.3 . . . . . . . . . . 7066 1 634 . 1 1 73 73 VAL N N 15 124.045 0.2 . . . . . . . . . . 7066 1 635 . 1 1 74 74 ARG H H 1 8.429 0.02 . . . . . . . . . . 7066 1 636 . 1 1 74 74 ARG HA H 1 4.460 0.02 . . . . . . . . . . 7066 1 637 . 1 1 74 74 ARG HB2 H 1 1.461 0.02 . . . . . . . . . . 7066 1 638 . 1 1 74 74 ARG HB3 H 1 1.356 0.02 . . . . . . . . . . 7066 1 639 . 1 1 74 74 ARG HG2 H 1 1.235 0.02 . . . . . . . . . . 7066 1 640 . 1 1 74 74 ARG HG3 H 1 1.037 0.02 . . . . . . . . . . 7066 1 641 . 1 1 74 74 ARG HD2 H 1 3.037 0.02 . . . . . . . . . . 7066 1 642 . 1 1 74 74 ARG HD3 H 1 2.975 0.02 . . . . . . . . . . 7066 1 643 . 1 1 74 74 ARG CA C 13 53.580 0.3 . . . . . . . . . . 7066 1 644 . 1 1 74 74 ARG CB C 13 32.423 0.3 . . . . . . . . . . 7066 1 645 . 1 1 74 74 ARG CG C 13 26.543 0.3 . . . . . . . . . . 7066 1 646 . 1 1 74 74 ARG CD C 13 42.777 0.3 . . . . . . . . . . 7066 1 647 . 1 1 74 74 ARG N N 15 124.995 0.2 . . . . . . . . . . 7066 1 648 . 1 1 75 75 TYR H H 1 8.620 0.02 . . . . . . . . . . 7066 1 649 . 1 1 75 75 TYR HA H 1 5.206 0.02 . . . . . . . . . . 7066 1 650 . 1 1 75 75 TYR HB2 H 1 2.539 0.02 . . . . . . . . . . 7066 1 651 . 1 1 75 75 TYR HB3 H 1 2.486 0.02 . . . . . . . . . . 7066 1 652 . 1 1 75 75 TYR HD1 H 1 6.829 0.02 . . . . . . . . . . 7066 1 653 . 1 1 75 75 TYR HD2 H 1 6.829 0.02 . . . . . . . . . . 7066 1 654 . 1 1 75 75 TYR HE1 H 1 6.465 0.02 . . . . . . . . . . 7066 1 655 . 1 1 75 75 TYR HE2 H 1 6.465 0.02 . . . . . . . . . . 7066 1 656 . 1 1 75 75 TYR CA C 13 57.025 0.3 . . . . . . . . . . 7066 1 657 . 1 1 75 75 TYR CB C 13 41.422 0.3 . . . . . . . . . . 7066 1 658 . 1 1 75 75 TYR N N 15 123.174 0.2 . . . . . . . . . . 7066 1 659 . 1 1 76 76 ALA H H 1 8.388 0.02 . . . . . . . . . . 7066 1 660 . 1 1 76 76 ALA HA H 1 4.626 0.02 . . . . . . . . . . 7066 1 661 . 1 1 76 76 ALA HB1 H 1 1.275 0.02 . . . . . . . . . . 7066 1 662 . 1 1 76 76 ALA HB2 H 1 1.275 0.02 . . . . . . . . . . 7066 1 663 . 1 1 76 76 ALA HB3 H 1 1.275 0.02 . . . . . . . . . . 7066 1 664 . 1 1 76 76 ALA CA C 13 49.703 0.3 . . . . . . . . . . 7066 1 665 . 1 1 76 76 ALA CB C 13 22.037 0.3 . . . . . . . . . . 7066 1 666 . 1 1 76 76 ALA N N 15 119.585 0.2 . . . . . . . . . . 7066 1 667 . 1 1 77 77 LEU H H 1 8.678 0.02 . . . . . . . . . . 7066 1 668 . 1 1 77 77 LEU HA H 1 4.485 0.02 . . . . . . . . . . 7066 1 669 . 1 1 77 77 LEU HB2 H 1 1.859 0.02 . . . . . . . . . . 7066 1 670 . 1 1 77 77 LEU HB3 H 1 1.301 0.02 . . . . . . . . . . 7066 1 671 . 1 1 77 77 LEU HD11 H 1 0.895 0.02 . . . . . . . . . . 7066 1 672 . 1 1 77 77 LEU HD12 H 1 0.895 0.02 . . . . . . . . . . 7066 1 673 . 1 1 77 77 LEU HD13 H 1 0.895 0.02 . . . . . . . . . . 7066 1 674 . 1 1 77 77 LEU CA C 13 55.045 0.3 . . . . . . . . . . 7066 1 675 . 1 1 77 77 LEU CB C 13 41.596 0.3 . . . . . . . . . . 7066 1 676 . 1 1 77 77 LEU CD1 C 13 25.192 0.3 . . . . . . . . . . 7066 1 677 . 1 1 77 77 LEU CD2 C 13 23.074 0.3 . . . . . . . . . . 7066 1 678 . 1 1 77 77 LEU N N 15 120.015 0.2 . . . . . . . . . . 7066 1 679 . 1 1 78 78 ALA H H 1 7.854 0.02 . . . . . . . . . . 7066 1 680 . 1 1 78 78 ALA HA H 1 3.856 0.02 . . . . . . . . . . 7066 1 681 . 1 1 78 78 ALA HB1 H 1 1.345 0.02 . . . . . . . . . . 7066 1 682 . 1 1 78 78 ALA HB2 H 1 1.345 0.02 . . . . . . . . . . 7066 1 683 . 1 1 78 78 ALA HB3 H 1 1.345 0.02 . . . . . . . . . . 7066 1 684 . 1 1 78 78 ALA CA C 13 54.938 0.3 . . . . . . . . . . 7066 1 685 . 1 1 78 78 ALA CB C 13 19.324 0.3 . . . . . . . . . . 7066 1 686 . 1 1 78 78 ALA N N 15 120.103 0.2 . . . . . . . . . . 7066 1 687 . 1 1 79 79 ASP H H 1 6.974 0.02 . . . . . . . . . . 7066 1 688 . 1 1 79 79 ASP HA H 1 4.836 0.02 . . . . . . . . . . 7066 1 689 . 1 1 79 79 ASP HB2 H 1 3.020 0.02 . . . . . . . . . . 7066 1 690 . 1 1 79 79 ASP HB3 H 1 2.764 0.02 . . . . . . . . . . 7066 1 691 . 1 1 79 79 ASP CA C 13 52.288 0.3 . . . . . . . . . . 7066 1 692 . 1 1 79 79 ASP CB C 13 44.135 0.3 . . . . . . . . . . 7066 1 693 . 1 1 79 79 ASP N N 15 111.422 0.2 . . . . . . . . . . 7066 1 694 . 1 1 81 81 HIS H H 1 8.200 0.02 . . . . . . . . . . 7066 1 695 . 1 1 81 81 HIS HA H 1 4.004 0.02 . . . . . . . . . . 7066 1 696 . 1 1 81 81 HIS HB2 H 1 3.511 0.02 . . . . . . . . . . 7066 1 697 . 1 1 81 81 HIS HB3 H 1 3.420 0.02 . . . . . . . . . . 7066 1 698 . 1 1 81 81 HIS HD2 H 1 7.621 0.02 . . . . . . . . . . 7066 1 699 . 1 1 81 81 HIS HE1 H 1 8.441 0.02 . . . . . . . . . . 7066 1 700 . 1 1 81 81 HIS CA C 13 58.166 0.3 . . . . . . . . . . 7066 1 701 . 1 1 81 81 HIS CB C 13 26.447 0.3 . . . . . . . . . . 7066 1 702 . 1 1 81 81 HIS N N 15 122.331 0.2 . . . . . . . . . . 7066 1 703 . 1 1 82 82 LEU H H 1 8.805 0.02 . . . . . . . . . . 7066 1 704 . 1 1 82 82 LEU HA H 1 3.979 0.02 . . . . . . . . . . 7066 1 705 . 1 1 82 82 LEU HB2 H 1 2.145 0.02 . . . . . . . . . . 7066 1 706 . 1 1 82 82 LEU HB3 H 1 1.670 0.02 . . . . . . . . . . 7066 1 707 . 1 1 82 82 LEU HG H 1 1.132 0.02 . . . . . . . . . . 7066 1 708 . 1 1 82 82 LEU HD11 H 1 0.831 0.02 . . . . . . . . . . 7066 1 709 . 1 1 82 82 LEU HD12 H 1 0.831 0.02 . . . . . . . . . . 7066 1 710 . 1 1 82 82 LEU HD13 H 1 0.831 0.02 . . . . . . . . . . 7066 1 711 . 1 1 82 82 LEU HD21 H 1 1.110 0.02 . . . . . . . . . . 7066 1 712 . 1 1 82 82 LEU HD22 H 1 1.110 0.02 . . . . . . . . . . 7066 1 713 . 1 1 82 82 LEU HD23 H 1 1.110 0.02 . . . . . . . . . . 7066 1 714 . 1 1 82 82 LEU CA C 13 57.201 0.3 . . . . . . . . . . 7066 1 715 . 1 1 82 82 LEU CB C 13 41.010 0.3 . . . . . . . . . . 7066 1 716 . 1 1 82 82 LEU CG C 13 26.965 0.3 . . . . . . . . . . 7066 1 717 . 1 1 82 82 LEU CD1 C 13 22.911 0.3 . . . . . . . . . . 7066 1 718 . 1 1 82 82 LEU CD2 C 13 22.998 0.3 . . . . . . . . . . 7066 1 719 . 1 1 82 82 LEU N N 15 122.289 0.2 . . . . . . . . . . 7066 1 720 . 1 1 83 83 ALA H H 1 7.457 0.02 . . . . . . . . . . 7066 1 721 . 1 1 83 83 ALA HA H 1 3.958 0.02 . . . . . . . . . . 7066 1 722 . 1 1 83 83 ALA HB1 H 1 1.480 0.02 . . . . . . . . . . 7066 1 723 . 1 1 83 83 ALA HB2 H 1 1.480 0.02 . . . . . . . . . . 7066 1 724 . 1 1 83 83 ALA HB3 H 1 1.480 0.02 . . . . . . . . . . 7066 1 725 . 1 1 83 83 ALA CA C 13 55.173 0.3 . . . . . . . . . . 7066 1 726 . 1 1 83 83 ALA CB C 13 17.234 0.3 . . . . . . . . . . 7066 1 727 . 1 1 83 83 ALA N N 15 119.576 0.2 . . . . . . . . . . 7066 1 728 . 1 1 84 84 ARG H H 1 8.192 0.02 . . . . . . . . . . 7066 1 729 . 1 1 84 84 ARG HA H 1 4.042 0.02 . . . . . . . . . . 7066 1 730 . 1 1 84 84 ARG HB2 H 1 1.945 0.02 . . . . . . . . . . 7066 1 731 . 1 1 84 84 ARG HB3 H 1 1.945 0.02 . . . . . . . . . . 7066 1 732 . 1 1 84 84 ARG HG2 H 1 1.810 0.02 . . . . . . . . . . 7066 1 733 . 1 1 84 84 ARG HG3 H 1 1.810 0.02 . . . . . . . . . . 7066 1 734 . 1 1 84 84 ARG HD2 H 1 3.153 0.02 . . . . . . . . . . 7066 1 735 . 1 1 84 84 ARG HD3 H 1 3.153 0.02 . . . . . . . . . . 7066 1 736 . 1 1 84 84 ARG CA C 13 58.650 0.3 . . . . . . . . . . 7066 1 737 . 1 1 84 84 ARG CB C 13 29.024 0.3 . . . . . . . . . . 7066 1 738 . 1 1 84 84 ARG CG C 13 27.280 0.3 . . . . . . . . . . 7066 1 739 . 1 1 84 84 ARG CD C 13 42.488 0.3 . . . . . . . . . . 7066 1 740 . 1 1 84 84 ARG N N 15 118.386 0.2 . . . . . . . . . . 7066 1 741 . 1 1 85 85 ALA H H 1 8.753 0.02 . . . . . . . . . . 7066 1 742 . 1 1 85 85 ALA HA H 1 3.935 0.02 . . . . . . . . . . 7066 1 743 . 1 1 85 85 ALA HB1 H 1 1.600 0.02 . . . . . . . . . . 7066 1 744 . 1 1 85 85 ALA HB2 H 1 1.600 0.02 . . . . . . . . . . 7066 1 745 . 1 1 85 85 ALA HB3 H 1 1.600 0.02 . . . . . . . . . . 7066 1 746 . 1 1 85 85 ALA CA C 13 55.052 0.3 . . . . . . . . . . 7066 1 747 . 1 1 85 85 ALA CB C 13 18.624 0.3 . . . . . . . . . . 7066 1 748 . 1 1 85 85 ALA N N 15 120.065 0.2 . . . . . . . . . . 7066 1 749 . 1 1 86 86 LEU H H 1 8.547 0.02 . . . . . . . . . . 7066 1 750 . 1 1 86 86 LEU HA H 1 3.780 0.02 . . . . . . . . . . 7066 1 751 . 1 1 86 86 LEU HB2 H 1 1.945 0.02 . . . . . . . . . . 7066 1 752 . 1 1 86 86 LEU HB3 H 1 1.867 0.02 . . . . . . . . . . 7066 1 753 . 1 1 86 86 LEU HG H 1 1.517 0.02 . . . . . . . . . . 7066 1 754 . 1 1 86 86 LEU HD11 H 1 0.866 0.02 . . . . . . . . . . 7066 1 755 . 1 1 86 86 LEU HD12 H 1 0.866 0.02 . . . . . . . . . . 7066 1 756 . 1 1 86 86 LEU HD13 H 1 0.866 0.02 . . . . . . . . . . 7066 1 757 . 1 1 86 86 LEU HD21 H 1 0.730 0.02 . . . . . . . . . . 7066 1 758 . 1 1 86 86 LEU HD22 H 1 0.730 0.02 . . . . . . . . . . 7066 1 759 . 1 1 86 86 LEU HD23 H 1 0.730 0.02 . . . . . . . . . . 7066 1 760 . 1 1 86 86 LEU CA C 13 57.961 0.3 . . . . . . . . . . 7066 1 761 . 1 1 86 86 LEU CB C 13 41.396 0.3 . . . . . . . . . . 7066 1 762 . 1 1 86 86 LEU CD1 C 13 23.535 0.3 . . . . . . . . . . 7066 1 763 . 1 1 86 86 LEU N N 15 118.120 0.2 . . . . . . . . . . 7066 1 764 . 1 1 87 87 GLY H H 1 7.989 0.02 . . . . . . . . . . 7066 1 765 . 1 1 87 87 GLY HA2 H 1 3.762 0.02 . . . . . . . . . . 7066 1 766 . 1 1 87 87 GLY HA3 H 1 3.967 0.02 . . . . . . . . . . 7066 1 767 . 1 1 87 87 GLY CA C 13 46.328 0.3 . . . . . . . . . . 7066 1 768 . 1 1 87 87 GLY N N 15 103.953 0.2 . . . . . . . . . . 7066 1 769 . 1 1 88 88 GLU H H 1 7.494 0.02 . . . . . . . . . . 7066 1 770 . 1 1 88 88 GLU HA H 1 4.123 0.02 . . . . . . . . . . 7066 1 771 . 1 1 88 88 GLU HG2 H 1 2.729 0.02 . . . . . . . . . . 7066 1 772 . 1 1 88 88 GLU HG3 H 1 2.463 0.02 . . . . . . . . . . 7066 1 773 . 1 1 88 88 GLU CA C 13 57.985 0.3 . . . . . . . . . . 7066 1 774 . 1 1 88 88 GLU CB C 13 29.233 0.3 . . . . . . . . . . 7066 1 775 . 1 1 88 88 GLU CG C 13 36.253 0.3 . . . . . . . . . . 7066 1 776 . 1 1 88 88 GLU N N 15 119.530 0.2 . . . . . . . . . . 7066 1 777 . 1 1 89 89 LEU H H 1 8.764 0.02 . . . . . . . . . . 7066 1 778 . 1 1 89 89 LEU HA H 1 3.993 0.02 . . . . . . . . . . 7066 1 779 . 1 1 89 89 LEU HB2 H 1 1.978 0.02 . . . . . . . . . . 7066 1 780 . 1 1 89 89 LEU HB3 H 1 1.978 0.02 . . . . . . . . . . 7066 1 781 . 1 1 89 89 LEU HG H 1 1.285 0.02 . . . . . . . . . . 7066 1 782 . 1 1 89 89 LEU HD11 H 1 0.784 0.02 . . . . . . . . . . 7066 1 783 . 1 1 89 89 LEU HD12 H 1 0.784 0.02 . . . . . . . . . . 7066 1 784 . 1 1 89 89 LEU HD13 H 1 0.784 0.02 . . . . . . . . . . 7066 1 785 . 1 1 89 89 LEU CA C 13 57.143 0.3 . . . . . . . . . . 7066 1 786 . 1 1 89 89 LEU CB C 13 41.050 0.3 . . . . . . . . . . 7066 1 787 . 1 1 89 89 LEU CG C 13 25.756 0.3 . . . . . . . . . . 7066 1 788 . 1 1 89 89 LEU CD1 C 13 23.080 0.3 . . . . . . . . . . 7066 1 789 . 1 1 89 89 LEU N N 15 120.025 0.2 . . . . . . . . . . 7066 1 790 . 1 1 90 90 VAL H H 1 7.789 0.02 . . . . . . . . . . 7066 1 791 . 1 1 90 90 VAL HA H 1 4.028 0.02 . . . . . . . . . . 7066 1 792 . 1 1 90 90 VAL HB H 1 2.374 0.02 . . . . . . . . . . 7066 1 793 . 1 1 90 90 VAL HG11 H 1 1.020 0.02 . . . . . . . . . . 7066 1 794 . 1 1 90 90 VAL HG12 H 1 1.020 0.02 . . . . . . . . . . 7066 1 795 . 1 1 90 90 VAL HG13 H 1 1.020 0.02 . . . . . . . . . . 7066 1 796 . 1 1 90 90 VAL HG21 H 1 0.991 0.02 . . . . . . . . . . 7066 1 797 . 1 1 90 90 VAL HG22 H 1 0.991 0.02 . . . . . . . . . . 7066 1 798 . 1 1 90 90 VAL HG23 H 1 0.991 0.02 . . . . . . . . . . 7066 1 799 . 1 1 90 90 VAL CA C 13 63.606 0.3 . . . . . . . . . . 7066 1 800 . 1 1 90 90 VAL CB C 13 30.382 0.3 . . . . . . . . . . 7066 1 801 . 1 1 90 90 VAL CG1 C 13 20.395 0.3 . . . . . . . . . . 7066 1 802 . 1 1 90 90 VAL CG2 C 13 18.304 0.3 . . . . . . . . . . 7066 1 803 . 1 1 90 90 VAL N N 15 109.288 0.2 . . . . . . . . . . 7066 1 804 . 1 1 91 91 GLN H H 1 7.356 0.02 . . . . . . . . . . 7066 1 805 . 1 1 91 91 GLN HA H 1 4.224 0.02 . . . . . . . . . . 7066 1 806 . 1 1 91 91 GLN HB3 H 1 2.134 0.02 . . . . . . . . . . 7066 1 807 . 1 1 91 91 GLN HG2 H 1 2.223 0.02 . . . . . . . . . . 7066 1 808 . 1 1 91 91 GLN HG3 H 1 1.952 0.02 . . . . . . . . . . 7066 1 809 . 1 1 91 91 GLN HE21 H 1 6.774 0.02 . . . . . . . . . . 7066 1 810 . 1 1 91 91 GLN HE22 H 1 7.215 0.02 . . . . . . . . . . 7066 1 811 . 1 1 91 91 GLN CA C 13 54.782 0.3 . . . . . . . . . . 7066 1 812 . 1 1 91 91 GLN CB C 13 29.936 0.3 . . . . . . . . . . 7066 1 813 . 1 1 91 91 GLN CG C 13 33.795 0.3 . . . . . . . . . . 7066 1 814 . 1 1 91 91 GLN N N 15 117.106 0.2 . . . . . . . . . . 7066 1 815 . 1 1 91 91 GLN NE2 N 15 111.531 0.2 . . . . . . . . . . 7066 1 816 . 1 1 92 92 VAL H H 1 7.026 0.02 . . . . . . . . . . 7066 1 817 . 1 1 92 92 VAL HA H 1 4.025 0.02 . . . . . . . . . . 7066 1 818 . 1 1 92 92 VAL HB H 1 2.082 0.02 . . . . . . . . . . 7066 1 819 . 1 1 92 92 VAL HG11 H 1 0.838 0.02 . . . . . . . . . . 7066 1 820 . 1 1 92 92 VAL HG12 H 1 0.838 0.02 . . . . . . . . . . 7066 1 821 . 1 1 92 92 VAL HG13 H 1 0.838 0.02 . . . . . . . . . . 7066 1 822 . 1 1 92 92 VAL HG21 H 1 1.112 0.02 . . . . . . . . . . 7066 1 823 . 1 1 92 92 VAL HG22 H 1 1.112 0.02 . . . . . . . . . . 7066 1 824 . 1 1 92 92 VAL HG23 H 1 1.112 0.02 . . . . . . . . . . 7066 1 825 . 1 1 92 92 VAL CA C 13 62.906 0.3 . . . . . . . . . . 7066 1 826 . 1 1 92 92 VAL CB C 13 31.437 0.3 . . . . . . . . . . 7066 1 827 . 1 1 92 92 VAL CG1 C 13 20.326 0.3 . . . . . . . . . . 7066 1 828 . 1 1 92 92 VAL CG2 C 13 18.732 0.3 . . . . . . . . . . 7066 1 829 . 1 1 92 92 VAL N N 15 119.714 0.2 . . . . . . . . . . 7066 1 830 . 1 1 93 93 VAL H H 1 8.586 0.02 . . . . . . . . . . 7066 1 831 . 1 1 93 93 VAL HA H 1 4.119 0.02 . . . . . . . . . . 7066 1 832 . 1 1 93 93 VAL HB H 1 2.147 0.02 . . . . . . . . . . 7066 1 833 . 1 1 93 93 VAL HG11 H 1 0.933 0.02 . . . . . . . . . . 7066 1 834 . 1 1 93 93 VAL HG12 H 1 0.933 0.02 . . . . . . . . . . 7066 1 835 . 1 1 93 93 VAL HG13 H 1 0.933 0.02 . . . . . . . . . . 7066 1 836 . 1 1 93 93 VAL HG21 H 1 1.020 0.02 . . . . . . . . . . 7066 1 837 . 1 1 93 93 VAL HG22 H 1 1.020 0.02 . . . . . . . . . . 7066 1 838 . 1 1 93 93 VAL HG23 H 1 1.020 0.02 . . . . . . . . . . 7066 1 839 . 1 1 93 93 VAL CA C 13 61.051 0.3 . . . . . . . . . . 7066 1 840 . 1 1 93 93 VAL CB C 13 32.162 0.3 . . . . . . . . . . 7066 1 841 . 1 1 93 93 VAL CG1 C 13 20.365 0.3 . . . . . . . . . . 7066 1 842 . 1 1 93 93 VAL CG2 C 13 19.709 0.3 . . . . . . . . . . 7066 1 843 . 1 1 93 93 VAL N N 15 130.318 0.2 . . . . . . . . . . 7066 1 844 . 1 1 94 94 LEU H H 1 8.464 0.02 . . . . . . . . . . 7066 1 845 . 1 1 94 94 LEU HA H 1 4.499 0.02 . . . . . . . . . . 7066 1 846 . 1 1 94 94 LEU HD11 H 1 0.783 0.02 . . . . . . . . . . 7066 1 847 . 1 1 94 94 LEU HD12 H 1 0.783 0.02 . . . . . . . . . . 7066 1 848 . 1 1 94 94 LEU HD13 H 1 0.783 0.02 . . . . . . . . . . 7066 1 849 . 1 1 94 94 LEU CA C 13 53.460 0.3 . . . . . . . . . . 7066 1 850 . 1 1 94 94 LEU CB C 13 41.085 0.3 . . . . . . . . . . 7066 1 851 . 1 1 94 94 LEU CD1 C 13 26.750 0.3 . . . . . . . . . . 7066 1 852 . 1 1 94 94 LEU N N 15 125.243 0.2 . . . . . . . . . . 7066 1 853 . 1 1 95 95 ALA H H 1 8.761 0.02 . . . . . . . . . . 7066 1 854 . 1 1 95 95 ALA HA H 1 4.380 0.02 . . . . . . . . . . 7066 1 855 . 1 1 95 95 ALA HB1 H 1 1.410 0.02 . . . . . . . . . . 7066 1 856 . 1 1 95 95 ALA HB2 H 1 1.410 0.02 . . . . . . . . . . 7066 1 857 . 1 1 95 95 ALA HB3 H 1 1.410 0.02 . . . . . . . . . . 7066 1 858 . 1 1 95 95 ALA CA C 13 51.502 0.3 . . . . . . . . . . 7066 1 859 . 1 1 95 95 ALA CB C 13 18.227 0.3 . . . . . . . . . . 7066 1 860 . 1 1 95 95 ALA N N 15 124.567 0.2 . . . . . . . . . . 7066 1 861 . 1 1 96 96 VAL HA H 1 4.225 0.02 . . . . . . . . . . 7066 1 862 . 1 1 96 96 VAL HB H 1 1.914 0.02 . . . . . . . . . . 7066 1 863 . 1 1 96 96 VAL HG11 H 1 0.926 0.02 . . . . . . . . . . 7066 1 864 . 1 1 96 96 VAL HG12 H 1 0.926 0.02 . . . . . . . . . . 7066 1 865 . 1 1 96 96 VAL HG13 H 1 0.926 0.02 . . . . . . . . . . 7066 1 866 . 1 1 96 96 VAL HG21 H 1 0.806 0.02 . . . . . . . . . . 7066 1 867 . 1 1 96 96 VAL HG22 H 1 0.806 0.02 . . . . . . . . . . 7066 1 868 . 1 1 96 96 VAL HG23 H 1 0.806 0.02 . . . . . . . . . . 7066 1 869 . 1 1 96 96 VAL CA C 13 59.119 0.3 . . . . . . . . . . 7066 1 870 . 1 1 96 96 VAL CB C 13 33.890 0.3 . . . . . . . . . . 7066 1 871 . 1 1 96 96 VAL CG1 C 13 20.199 0.3 . . . . . . . . . . 7066 1 872 . 1 1 96 96 VAL CG2 C 13 19.170 0.3 . . . . . . . . . . 7066 1 873 . 1 1 97 97 ASP H H 1 8.500 0.02 . . . . . . . . . . 7066 1 874 . 1 1 97 97 ASP HA H 1 4.783 0.02 . . . . . . . . . . 7066 1 875 . 1 1 97 97 ASP HB2 H 1 2.860 0.02 . . . . . . . . . . 7066 1 876 . 1 1 97 97 ASP HB3 H 1 2.682 0.02 . . . . . . . . . . 7066 1 877 . 1 1 97 97 ASP CA C 13 53.261 0.3 . . . . . . . . . . 7066 1 878 . 1 1 97 97 ASP CB C 13 40.853 0.3 . . . . . . . . . . 7066 1 879 . 1 1 97 97 ASP N N 15 124.677 0.2 . . . . . . . . . . 7066 1 880 . 1 1 98 98 THR H H 1 8.372 0.02 . . . . . . . . . . 7066 1 881 . 1 1 98 98 THR HA H 1 4.154 0.02 . . . . . . . . . . 7066 1 882 . 1 1 98 98 THR HB H 1 4.392 0.02 . . . . . . . . . . 7066 1 883 . 1 1 98 98 THR HG21 H 1 1.283 0.02 . . . . . . . . . . 7066 1 884 . 1 1 98 98 THR HG22 H 1 1.283 0.02 . . . . . . . . . . 7066 1 885 . 1 1 98 98 THR HG23 H 1 1.283 0.02 . . . . . . . . . . 7066 1 886 . 1 1 98 98 THR CA C 13 62.886 0.3 . . . . . . . . . . 7066 1 887 . 1 1 98 98 THR CB C 13 68.294 0.3 . . . . . . . . . . 7066 1 888 . 1 1 98 98 THR CG2 C 13 21.147 0.3 . . . . . . . . . . 7066 1 889 . 1 1 98 98 THR N N 15 114.323 0.2 . . . . . . . . . . 7066 1 890 . 1 1 99 99 ASP H H 1 8.433 0.02 . . . . . . . . . . 7066 1 891 . 1 1 99 99 ASP HA H 1 4.656 0.02 . . . . . . . . . . 7066 1 892 . 1 1 99 99 ASP HB2 H 1 2.726 0.02 . . . . . . . . . . 7066 1 893 . 1 1 99 99 ASP HB3 H 1 2.726 0.02 . . . . . . . . . . 7066 1 894 . 1 1 99 99 ASP CA C 13 53.934 0.3 . . . . . . . . . . 7066 1 895 . 1 1 99 99 ASP CB C 13 39.924 0.3 . . . . . . . . . . 7066 1 896 . 1 1 99 99 ASP N N 15 120.015 0.2 . . . . . . . . . . 7066 1 897 . 1 1 100 100 GLN H H 1 7.594 0.02 . . . . . . . . . . 7066 1 898 . 1 1 100 100 GLN HA H 1 4.684 0.02 . . . . . . . . . . 7066 1 899 . 1 1 100 100 GLN HB2 H 1 2.174 0.02 . . . . . . . . . . 7066 1 900 . 1 1 100 100 GLN HB3 H 1 1.981 0.02 . . . . . . . . . . 7066 1 901 . 1 1 100 100 GLN HG2 H 1 2.395 0.02 . . . . . . . . . . 7066 1 902 . 1 1 100 100 GLN HG3 H 1 2.395 0.02 . . . . . . . . . . 7066 1 903 . 1 1 100 100 GLN HE21 H 1 6.846 0.02 . . . . . . . . . . 7066 1 904 . 1 1 100 100 GLN HE22 H 1 7.708 0.02 . . . . . . . . . . 7066 1 905 . 1 1 100 100 GLN CA C 13 52.204 0.3 . . . . . . . . . . 7066 1 906 . 1 1 100 100 GLN CB C 13 28.223 0.3 . . . . . . . . . . 7066 1 907 . 1 1 100 100 GLN CG C 13 32.923 0.3 . . . . . . . . . . 7066 1 908 . 1 1 100 100 GLN N N 15 120.015 0.2 . . . . . . . . . . 7066 1 909 . 1 1 100 100 GLN NE2 N 15 113.158 0.2 . . . . . . . . . . 7066 1 910 . 1 1 101 101 PRO HB2 H 1 2.270 0.02 . . . . . . . . . . 7066 1 911 . 1 1 101 101 PRO HB3 H 1 1.800 0.02 . . . . . . . . . . 7066 1 912 . 1 1 101 101 PRO HG2 H 1 1.970 0.02 . . . . . . . . . . 7066 1 913 . 1 1 101 101 PRO HG3 H 1 1.970 0.02 . . . . . . . . . . 7066 1 914 . 1 1 101 101 PRO CA C 13 62.200 0.3 . . . . . . . . . . 7066 1 915 . 1 1 101 101 PRO CB C 13 31.480 0.3 . . . . . . . . . . 7066 1 916 . 1 1 102 102 CYS H H 1 8.378 0.02 . . . . . . . . . . 7066 1 917 . 1 1 102 102 CYS HA H 1 4.409 0.02 . . . . . . . . . . 7066 1 918 . 1 1 102 102 CYS HB2 H 1 2.928 0.02 . . . . . . . . . . 7066 1 919 . 1 1 102 102 CYS HB3 H 1 2.928 0.02 . . . . . . . . . . 7066 1 920 . 1 1 102 102 CYS CA C 13 59.658 0.3 . . . . . . . . . . 7066 1 921 . 1 1 102 102 CYS N N 15 123.263 0.2 . . . . . . . . . . 7066 1 922 . 1 1 103 103 VAL HA H 1 4.078 0.02 . . . . . . . . . . 7066 1 923 . 1 1 103 103 VAL HB H 1 2.197 0.02 . . . . . . . . . . 7066 1 924 . 1 1 103 103 VAL HG11 H 1 1.138 0.02 . . . . . . . . . . 7066 1 925 . 1 1 103 103 VAL HG12 H 1 1.138 0.02 . . . . . . . . . . 7066 1 926 . 1 1 103 103 VAL HG13 H 1 1.138 0.02 . . . . . . . . . . 7066 1 927 . 1 1 103 103 VAL HG21 H 1 0.947 0.02 . . . . . . . . . . 7066 1 928 . 1 1 103 103 VAL HG22 H 1 0.947 0.02 . . . . . . . . . . 7066 1 929 . 1 1 103 103 VAL HG23 H 1 0.947 0.02 . . . . . . . . . . 7066 1 930 . 1 1 103 103 VAL CA C 13 62.848 0.3 . . . . . . . . . . 7066 1 931 . 1 1 103 103 VAL CB C 13 29.495 0.3 . . . . . . . . . . 7066 1 932 . 1 1 103 103 VAL CG1 C 13 20.830 0.3 . . . . . . . . . . 7066 1 933 . 1 1 103 103 VAL CG2 C 13 18.683 0.3 . . . . . . . . . . 7066 1 934 . 1 1 104 104 ALA H H 1 8.341 0.02 . . . . . . . . . . 7066 1 935 . 1 1 104 104 ALA HA H 1 4.262 0.02 . . . . . . . . . . 7066 1 936 . 1 1 104 104 ALA HB1 H 1 1.374 0.02 . . . . . . . . . . 7066 1 937 . 1 1 104 104 ALA HB2 H 1 1.374 0.02 . . . . . . . . . . 7066 1 938 . 1 1 104 104 ALA HB3 H 1 1.374 0.02 . . . . . . . . . . 7066 1 939 . 1 1 104 104 ALA CA C 13 52.751 0.3 . . . . . . . . . . 7066 1 940 . 1 1 104 104 ALA CB C 13 18.226 0.3 . . . . . . . . . . 7066 1 941 . 1 1 104 104 ALA N N 15 126.576 0.2 . . . . . . . . . . 7066 1 942 . 1 1 105 105 GLU H H 1 8.099 0.02 . . . . . . . . . . 7066 1 943 . 1 1 105 105 GLU HA H 1 4.228 0.02 . . . . . . . . . . 7066 1 944 . 1 1 105 105 GLU HG2 H 1 2.528 0.02 . . . . . . . . . . 7066 1 945 . 1 1 105 105 GLU HG3 H 1 2.281 0.02 . . . . . . . . . . 7066 1 946 . 1 1 105 105 GLU CA C 13 56.716 0.3 . . . . . . . . . . 7066 1 947 . 1 1 105 105 GLU CB C 13 28.990 0.3 . . . . . . . . . . 7066 1 948 . 1 1 105 105 GLU CG C 13 36.208 0.3 . . . . . . . . . . 7066 1 949 . 1 1 105 105 GLU N N 15 120.026 0.2 . . . . . . . . . . 7066 1 950 . 1 1 106 106 ARG H H 1 7.992 0.02 . . . . . . . . . . 7066 1 951 . 1 1 106 106 ARG HA H 1 4.262 0.02 . . . . . . . . . . 7066 1 952 . 1 1 106 106 ARG HB2 H 1 1.798 0.02 . . . . . . . . . . 7066 1 953 . 1 1 106 106 ARG HB3 H 1 1.798 0.02 . . . . . . . . . . 7066 1 954 . 1 1 106 106 ARG HG2 H 1 1.668 0.02 . . . . . . . . . . 7066 1 955 . 1 1 106 106 ARG HG3 H 1 1.668 0.02 . . . . . . . . . . 7066 1 956 . 1 1 106 106 ARG HD2 H 1 3.204 0.02 . . . . . . . . . . 7066 1 957 . 1 1 106 106 ARG HD3 H 1 3.204 0.02 . . . . . . . . . . 7066 1 958 . 1 1 106 106 ARG CA C 13 55.893 0.3 . . . . . . . . . . 7066 1 959 . 1 1 106 106 ARG CB C 13 29.563 0.3 . . . . . . . . . . 7066 1 960 . 1 1 106 106 ARG CG C 13 26.506 0.3 . . . . . . . . . . 7066 1 961 . 1 1 106 106 ARG CD C 13 42.794 0.3 . . . . . . . . . . 7066 1 962 . 1 1 106 106 ARG N N 15 120.418 0.2 . . . . . . . . . . 7066 1 963 . 1 1 107 107 ALA H H 1 8.125 0.02 . . . . . . . . . . 7066 1 964 . 1 1 107 107 ALA HA H 1 4.275 0.02 . . . . . . . . . . 7066 1 965 . 1 1 107 107 ALA HB1 H 1 1.415 0.02 . . . . . . . . . . 7066 1 966 . 1 1 107 107 ALA HB2 H 1 1.415 0.02 . . . . . . . . . . 7066 1 967 . 1 1 107 107 ALA HB3 H 1 1.415 0.02 . . . . . . . . . . 7066 1 968 . 1 1 107 107 ALA CA C 13 52.134 0.3 . . . . . . . . . . 7066 1 969 . 1 1 107 107 ALA CB C 13 18.217 0.3 . . . . . . . . . . 7066 1 970 . 1 1 107 107 ALA N N 15 124.386 0.2 . . . . . . . . . . 7066 1 971 . 1 1 108 108 ALA H H 1 8.153 0.02 . . . . . . . . . . 7066 1 972 . 1 1 108 108 ALA HA H 1 4.316 0.02 . . . . . . . . . . 7066 1 973 . 1 1 108 108 ALA HB1 H 1 1.404 0.02 . . . . . . . . . . 7066 1 974 . 1 1 108 108 ALA HB2 H 1 1.404 0.02 . . . . . . . . . . 7066 1 975 . 1 1 108 108 ALA HB3 H 1 1.404 0.02 . . . . . . . . . . 7066 1 976 . 1 1 108 108 ALA CA C 13 52.134 0.3 . . . . . . . . . . 7066 1 977 . 1 1 108 108 ALA CB C 13 18.265 0.3 . . . . . . . . . . 7066 1 978 . 1 1 108 108 ALA N N 15 122.961 0.2 . . . . . . . . . . 7066 1 979 . 1 1 109 109 SER H H 1 8.134 0.02 . . . . . . . . . . 7066 1 980 . 1 1 109 109 SER HA H 1 4.451 0.02 . . . . . . . . . . 7066 1 981 . 1 1 109 109 SER HB2 H 1 3.927 0.02 . . . . . . . . . . 7066 1 982 . 1 1 109 109 SER HB3 H 1 3.927 0.02 . . . . . . . . . . 7066 1 983 . 1 1 109 109 SER CA C 13 57.869 0.3 . . . . . . . . . . 7066 1 984 . 1 1 109 109 SER CB C 13 63.281 0.3 . . . . . . . . . . 7066 1 985 . 1 1 109 109 SER N N 15 114.241 0.2 . . . . . . . . . . 7066 1 986 . 1 1 110 110 GLY H H 1 8.277 0.02 . . . . . . . . . . 7066 1 987 . 1 1 110 110 GLY HA2 H 1 4.011 0.02 . . . . . . . . . . 7066 1 988 . 1 1 110 110 GLY HA3 H 1 4.011 0.02 . . . . . . . . . . 7066 1 989 . 1 1 110 110 GLY CA C 13 44.713 0.3 . . . . . . . . . . 7066 1 990 . 1 1 110 110 GLY N N 15 110.459 0.2 . . . . . . . . . . 7066 1 991 . 1 1 111 111 GLU H H 1 8.164 0.02 . . . . . . . . . . 7066 1 992 . 1 1 111 111 GLU HA H 1 4.299 0.02 . . . . . . . . . . 7066 1 993 . 1 1 111 111 GLU HB2 H 1 2.065 0.02 . . . . . . . . . . 7066 1 994 . 1 1 111 111 GLU HB3 H 1 1.925 0.02 . . . . . . . . . . 7066 1 995 . 1 1 111 111 GLU HG2 H 1 2.253 0.02 . . . . . . . . . . 7066 1 996 . 1 1 111 111 GLU HG3 H 1 2.253 0.02 . . . . . . . . . . 7066 1 997 . 1 1 111 111 GLU CA C 13 55.876 0.3 . . . . . . . . . . 7066 1 998 . 1 1 111 111 GLU CB C 13 29.621 0.3 . . . . . . . . . . 7066 1 999 . 1 1 111 111 GLU CG C 13 35.520 0.3 . . . . . . . . . . 7066 1 1000 . 1 1 111 111 GLU N N 15 120.472 0.2 . . . . . . . . . . 7066 1 1001 . 1 1 112 112 ALA H H 1 8.291 0.02 . . . . . . . . . . 7066 1 1002 . 1 1 112 112 ALA HA H 1 4.372 0.02 . . . . . . . . . . 7066 1 1003 . 1 1 112 112 ALA HB1 H 1 1.395 0.02 . . . . . . . . . . 7066 1 1004 . 1 1 112 112 ALA HB2 H 1 1.395 0.02 . . . . . . . . . . 7066 1 1005 . 1 1 112 112 ALA HB3 H 1 1.395 0.02 . . . . . . . . . . 7066 1 1006 . 1 1 112 112 ALA C C 13 178.540 0.3 . . . . . . . . . . 7066 1 1007 . 1 1 112 112 ALA CA C 13 51.745 0.3 . . . . . . . . . . 7066 1 1008 . 1 1 112 112 ALA CB C 13 18.271 0.3 . . . . . . . . . . 7066 1 1009 . 1 1 112 112 ALA N N 15 125.149 0.2 . . . . . . . . . . 7066 1 1010 . 1 1 113 113 VAL H H 1 8.007 0.02 . . . . . . . . . . 7066 1 1011 . 1 1 113 113 VAL HA H 1 4.126 0.02 . . . . . . . . . . 7066 1 1012 . 1 1 113 113 VAL HB H 1 2.066 0.02 . . . . . . . . . . 7066 1 1013 . 1 1 113 113 VAL HG11 H 1 0.927 0.02 . . . . . . . . . . 7066 1 1014 . 1 1 113 113 VAL HG12 H 1 0.927 0.02 . . . . . . . . . . 7066 1 1015 . 1 1 113 113 VAL HG13 H 1 0.927 0.02 . . . . . . . . . . 7066 1 1016 . 1 1 113 113 VAL CA C 13 61.636 0.3 . . . . . . . . . . 7066 1 1017 . 1 1 113 113 VAL CB C 13 32.171 0.3 . . . . . . . . . . 7066 1 1018 . 1 1 113 113 VAL CG1 C 13 20.334 0.3 . . . . . . . . . . 7066 1 1019 . 1 1 113 113 VAL CG2 C 13 19.620 0.3 . . . . . . . . . . 7066 1 1020 . 1 1 113 113 VAL N N 15 119.330 0.2 . . . . . . . . . . 7066 1 1021 . 1 1 114 114 GLU H H 1 8.439 0.02 . . . . . . . . . . 7066 1 1022 . 1 1 114 114 GLU HA H 1 4.346 0.02 . . . . . . . . . . 7066 1 1023 . 1 1 114 114 GLU C C 13 179.290 0.3 . . . . . . . . . . 7066 1 1024 . 1 1 114 114 GLU CA C 13 55.927 0.3 . . . . . . . . . . 7066 1 1025 . 1 1 114 114 GLU CB C 13 29.508 0.3 . . . . . . . . . . 7066 1 1026 . 1 1 114 114 GLU N N 15 124.260 0.2 . . . . . . . . . . 7066 1 1027 . 1 1 115 115 MET H H 1 8.432 0.02 . . . . . . . . . . 7066 1 1028 . 1 1 115 115 MET HA H 1 4.591 0.02 . . . . . . . . . . 7066 1 1029 . 1 1 115 115 MET HB2 H 1 2.631 0.02 . . . . . . . . . . 7066 1 1030 . 1 1 115 115 MET HB3 H 1 2.564 0.02 . . . . . . . . . . 7066 1 1031 . 1 1 115 115 MET CA C 13 54.760 0.3 . . . . . . . . . . 7066 1 1032 . 1 1 115 115 MET CB C 13 31.321 0.3 . . . . . . . . . . 7066 1 1033 . 1 1 115 115 MET CG C 13 32.073 0.3 . . . . . . . . . . 7066 1 1034 . 1 1 115 115 MET N N 15 122.087 0.2 . . . . . . . . . . 7066 1 1035 . 1 1 116 116 THR H H 1 8.188 0.02 . . . . . . . . . . 7066 1 1036 . 1 1 116 116 THR HA H 1 4.430 0.02 . . . . . . . . . . 7066 1 1037 . 1 1 116 116 THR HB H 1 4.280 0.02 . . . . . . . . . . 7066 1 1038 . 1 1 116 116 THR HG21 H 1 1.234 0.02 . . . . . . . . . . 7066 1 1039 . 1 1 116 116 THR HG22 H 1 1.234 0.02 . . . . . . . . . . 7066 1 1040 . 1 1 116 116 THR HG23 H 1 1.234 0.02 . . . . . . . . . . 7066 1 1041 . 1 1 116 116 THR CA C 13 61.455 0.3 . . . . . . . . . . 7066 1 1042 . 1 1 116 116 THR CB C 13 69.316 0.3 . . . . . . . . . . 7066 1 1043 . 1 1 116 116 THR CG2 C 13 20.703 0.3 . . . . . . . . . . 7066 1 1044 . 1 1 116 116 THR N N 15 115.167 0.2 . . . . . . . . . . 7066 1 1045 . 1 1 117 117 GLY H H 1 8.421 0.02 . . . . . . . . . . 7066 1 1046 . 1 1 117 117 GLY CA C 13 44.713 0.3 . . . . . . . . . . 7066 1 1047 . 1 1 117 117 GLY N N 15 111.691 0.2 . . . . . . . . . . 7066 1 1048 . 1 1 118 118 SER H H 1 7.885 0.02 . . . . . . . . . . 7066 1 1049 . 1 1 118 118 SER HA H 1 4.311 0.02 . . . . . . . . . . 7066 1 1050 . 1 1 118 118 SER HB2 H 1 3.862 0.02 . . . . . . . . . . 7066 1 1051 . 1 1 118 118 SER HB3 H 1 3.862 0.02 . . . . . . . . . . 7066 1 1052 . 1 1 118 118 SER CA C 13 59.368 0.3 . . . . . . . . . . 7066 1 1053 . 1 1 118 118 SER CB C 13 64.408 0.3 . . . . . . . . . . 7066 1 1054 . 1 1 118 118 SER N N 15 121.324 0.2 . . . . . . . . . . 7066 1 stop_ save_