data_4777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4777 _Entry.Title ; Complete 1H, 15N and 13C Assignment of the Functional Domain of Paracoccus denitrificans Cytochrome c552 in the Oxidized state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-07-05 _Entry.Accession_date 2000-07-05 _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 Christian Luecke . . . 4777 2 Britta Reincke . . . 4777 3 Frank Loehr . . . 4777 4 Primoz Pristovsek . . . 4777 5 Bernd Ludwig . . . 4777 6 Heinz Rueterjans . . . 4777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 704 4777 '13C chemical shifts' 422 4777 '15N chemical shifts' 107 4777 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-07-25 . update author 'related bmrb entries added' 4777 2 . . 2000-12-18 . original author 'original release' 4777 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4471 'chemical shift assignments for the reduced cytochrome c552' 4777 BMRB 5079 'relaxation data of reduced cytochrome c552' 4777 BMRB 5080 'relaxation data of oxidized cytochrome c552' 4777 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4777 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21040570 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Complete 1H, 15N and 13C Assignment of the Functional Domain of Paracoccus denitrificans Cytochrome c552 in the Oxidized state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 18 _Citation.Journal_issue 4 _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 365 _Citation.Page_last 366 _Citation.Year 2000 _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 Christian Luecke . . . 4777 1 2 Britta Reincke . . . 4777 1 3 Frank Loehr . . . 4777 1 4 Primoz Pristovsek . . . 4777 1 5 Bernd Ludwig . . . 4777 1 6 Heinz Rueterjans . . . 4777 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cytochromes 4777 1 'electron-transfer pathways' 4777 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4777 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10826890 _Citation.Full_citation ; Pristovsek, P., Luecke, C., Reincke, B., Loehr, F., Ludwig, B. & Rueterjans, H. (2000). Complete 1H, 15N and 13C assignment of the functional domain of Paracoccus denitrificans cytochrome c552 in the reduced state. J. Biomol. NMR 16, 353-354 ; _Citation.Title 'Complete 1H, 15N and 13C assignment of the functional domain of paracoccus denitrificans cytochrome c552 in the reduced state.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 16 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 353 _Citation.Page_last 354 _Citation.Year 2000 _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 P. Pristovsek P. . . 4777 2 2 C. Lucke C. . . 4777 2 3 B. Reincke B. . . 4777 2 4 F. Lohr F. . . 4777 2 5 B. Ludwig B. . . 4777 2 6 H. Ruterjans H. . . 4777 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4777 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10216157 _Citation.Full_citation ; Reincke, B., Thoeny-Meyer, L., Dannehl, C., Odenwald, A., Aidim, M., Witt, H., Rueterjans, H. & Ludwig, B. (1999) Heterologous expression of soluble fragments of cytochrome c552 acting as electron donor to the Paracoccus denitrificans cytochrome c oxidase. Biochim. Biophys. Acta, 1441, 114-120 ; _Citation.Title 'Heterologous expression of soluble fragments of cytochrome c552 acting as electron donor to the Paracoccus denitrificans cytochrome c oxidase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1411 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-3002 _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 114 _Citation.Page_last 120 _Citation.Year 1999 _Citation.Details ; A membrane-bound c-type cytochrome, c552, acts as the electron mediator between the cytochrome bc1 complex and cytochrome c oxidase in the branched respiratory chain of the bacterium Paracoccus denitrificans. Unlike in mitochondria where a soluble cytochrome c interacts with both complexes, the bacterial c552, the product of the cycM gene, shows a tripartite structure, with an N-terminal membrane anchor separated from a typical class I cytochrome domain by a highly charged region. Two derivative fragments, lacking either only the membrane spanning region or both N-terminal domains, were constructed on the genetic level, and expressed in Escherichia coli cotransformed with the ccm gene cluster encoding host-specific cytochrome c maturation factors. High levels of cytochromes c were expressed and located in the periplasm as holo-proteins; both these purified c552 fragments are functional in electron transport to oxidase, as ascertained by kinetic measurements, and will prove useful for future structural studies of complex formation by NMR and X-ray diffraction. ; 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 B. Reincke B. . . 4777 3 2 L. Thany-Meyer L. . . 4777 3 3 C. Dannehl C. . . 4777 3 4 A. Odenwald A. . . 4777 3 5 M. Aidim M. . . 4777 3 6 H. Witt H. . . 4777 3 7 H. Ruterjans H. . . 4777 3 8 B. Ludwig B. . . 4777 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4777 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7628479 _Citation.Full_citation ; Turba, A., Jetzek, M. & Ludwig, B. (1995) Purification of Paracoccus denitrificans cytochrome c552 and sequence analysis of the gene. Eur. J. Biochem., 231, 259-265 ; _Citation.Title 'Purification of Paracoccus denitrificans cytochrome c552 and sequence analysis of the gene.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European journal of biochemistry / FEBS' _Citation.Journal_volume 231 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-2956 _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 259 _Citation.Page_last 265 _Citation.Year 1995 _Citation.Details ; Unlike mitochondria, many bacteria use a large repertoire of c-type cytochromes in different branches of their electron transport system. Among the many cytochromes c present in the soil bacterium Paracoccus denitrificans, a membrane-bound cytochrome (c552) has been suggested to mediate the electron transport between the cytochrome bc1 complex and cytochrome-c oxidase [Berry, E. A. & Trumpower, B. L. (1985) J. Biol. Chem. 260, 2458-2467]. We have purified this cytochrome from cytoplasmic membranes, and cloned and sequenced its gene, cycM. Sequence analysis reveals that, while its C-terminal portion is highly similar to type-I cytochromes c, its N-terminal part contains a hydrophobic segment providing membrane attachment. In addition, we present immunological evidence for its functional role in respiration. ; 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 A. Turba A. . . 4777 4 2 M. Jetzek M. . . 4777 4 3 B. Ludwig B. . . 4777 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyt_c552 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyt_c552 _Assembly.Entry_ID 4777 _Assembly.ID 1 _Assembly.Name 'cytochrome c552' _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 yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4777 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 'cyt c552' 1 $cyt_c552 . . . native . . . . . 4777 1 2 HEC_ox 2 $HEC . . . native . . . . . 4777 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 thioether single . 2 . 2 HEC 1 1 CAB . 1 . 1 CYS 14 14 SG . . . . . . . . . . 4777 1 2 thioether single . 2 . 2 HEC 1 1 CAC . 1 . 1 CYS 17 17 SG . . . . . . . . . . 4777 1 3 'metal ligand' single . 2 . 2 HEC 1 1 FE . 1 . 1 HIS 18 18 NE2 . . . . . . . . . . 4777 1 4 'metal ligand' single . 2 . 2 HEC 1 1 FE . 1 . 1 MET 78 78 SD . . . . . . . . . . 4777 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 SWISS-PROT P54820 . 'CYTOCHROME C-552' . . . ; This deposit represents the soluble fragment containing the functional domain which starts at position 78 and is preceded by an additional Met residue. ; 4777 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c552' system 4777 1 'cyt c552' abbreviation 4777 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron-transfer mediator in bacterial respiratory chain' 4777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c552 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c552 _Entity.Entry_ID 4777 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Paracoccus denitrificans cytochrome c552, soluble fragment' _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 ; MADPAAGEKVFGKCKACHKL DGNDGVGPHLNGVVGRTVAG VDGFNYSDPMKAHGGDWTPE ALQEFLTNPKAVVKGTKMAF AGLPKIEDRANLIAYLEGQQ ; _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10528 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4471 . cyt_c552 . . . . . 100.00 100 100.00 100.00 2.35e-66 . . . . 4777 1 2 no BMRB 5079 . cyt_c552 . . . . . 100.00 100 100.00 100.00 2.35e-66 . . . . 4777 1 3 no BMRB 5080 . cyt_c552 . . . . . 100.00 100 100.00 100.00 2.35e-66 . . . . 4777 1 4 no PDB 1C7M . "Solution Structure Of The Functional Domain Of Paracoccus Denitrificans Cytochrome C552 In The Reduced State" . . . . . 100.00 100 100.00 100.00 2.35e-66 . . . . 4777 1 5 no PDB 1I6D . "Solution Structure Of The Functional Domain Of Paracoccus Denitrificans Cytochrome C552 In The Reduced State" . . . . . 100.00 100 100.00 100.00 2.35e-66 . . . . 4777 1 6 no PDB 1I6E . "Solution Structure Of The Functional Domain Of Paracoccus Denitrificans Cytochrome C552 In The Oxidized State" . . . . . 100.00 100 100.00 100.00 2.35e-66 . . . . 4777 1 7 no PDB 1QL3 . "Structure Of The Soluble Domain Of Cytochrome C552 From Paracoccus Denitrificans In The Reduced State" . . . . . 99.00 99 100.00 100.00 1.68e-65 . . . . 4777 1 8 no PDB 1QL4 . "Structure Of The Soluble Domain Of Cytochrome C552 From Paracoccus Denitrificans In The Oxidised State" . . . . . 99.00 99 100.00 100.00 1.68e-65 . . . . 4777 1 9 no PDB 3M97 . "Structure Of The Soluble Domain Of Cytochrome C552 With Its Flexible Linker Segment From Paracoccus Denitrificans" . . . . . 99.00 140 100.00 100.00 1.65e-65 . . . . 4777 1 10 no EMBL CAA49830 . "cytochrome C552 [Paracoccus denitrificans]" . . . . . 99.00 176 100.00 100.00 1.22e-65 . . . . 4777 1 11 no GB ABL69905 . "cytochrome c, class I [Paracoccus denitrificans PD1222]" . . . . . 99.00 176 100.00 100.00 1.09e-65 . . . . 4777 1 12 no REF WP_011748102 . "cytochrome C [Paracoccus denitrificans]" . . . . . 99.00 176 100.00 100.00 1.09e-65 . . . . 4777 1 13 no REF YP_915601 . "cytochrome c, class I [Paracoccus denitrificans PD1222]" . . . . . 99.00 176 100.00 100.00 1.09e-65 . . . . 4777 1 14 no SP P54820 . "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552 [Paracoccus denitrificans]" . . . . . 99.00 176 100.00 100.00 1.22e-65 . . . . 4777 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Paracoccus denitrificans cytochrome c552, soluble fragment' common 4777 1 'cyt c552' abbreviation 4777 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 . 4777 1 2 . ALA . 4777 1 3 . ASP . 4777 1 4 . PRO . 4777 1 5 . ALA . 4777 1 6 . ALA . 4777 1 7 . GLY . 4777 1 8 . GLU . 4777 1 9 . LYS . 4777 1 10 . VAL . 4777 1 11 . PHE . 4777 1 12 . GLY . 4777 1 13 . LYS . 4777 1 14 . CYS . 4777 1 15 . LYS . 4777 1 16 . ALA . 4777 1 17 . CYS . 4777 1 18 . HIS . 4777 1 19 . LYS . 4777 1 20 . LEU . 4777 1 21 . ASP . 4777 1 22 . GLY . 4777 1 23 . ASN . 4777 1 24 . ASP . 4777 1 25 . GLY . 4777 1 26 . VAL . 4777 1 27 . GLY . 4777 1 28 . PRO . 4777 1 29 . HIS . 4777 1 30 . LEU . 4777 1 31 . ASN . 4777 1 32 . GLY . 4777 1 33 . VAL . 4777 1 34 . VAL . 4777 1 35 . GLY . 4777 1 36 . ARG . 4777 1 37 . THR . 4777 1 38 . VAL . 4777 1 39 . ALA . 4777 1 40 . GLY . 4777 1 41 . VAL . 4777 1 42 . ASP . 4777 1 43 . GLY . 4777 1 44 . PHE . 4777 1 45 . ASN . 4777 1 46 . TYR . 4777 1 47 . SER . 4777 1 48 . ASP . 4777 1 49 . PRO . 4777 1 50 . MET . 4777 1 51 . LYS . 4777 1 52 . ALA . 4777 1 53 . HIS . 4777 1 54 . GLY . 4777 1 55 . GLY . 4777 1 56 . ASP . 4777 1 57 . TRP . 4777 1 58 . THR . 4777 1 59 . PRO . 4777 1 60 . GLU . 4777 1 61 . ALA . 4777 1 62 . LEU . 4777 1 63 . GLN . 4777 1 64 . GLU . 4777 1 65 . PHE . 4777 1 66 . LEU . 4777 1 67 . THR . 4777 1 68 . ASN . 4777 1 69 . PRO . 4777 1 70 . LYS . 4777 1 71 . ALA . 4777 1 72 . VAL . 4777 1 73 . VAL . 4777 1 74 . LYS . 4777 1 75 . GLY . 4777 1 76 . THR . 4777 1 77 . LYS . 4777 1 78 . MET . 4777 1 79 . ALA . 4777 1 80 . PHE . 4777 1 81 . ALA . 4777 1 82 . GLY . 4777 1 83 . LEU . 4777 1 84 . PRO . 4777 1 85 . LYS . 4777 1 86 . ILE . 4777 1 87 . GLU . 4777 1 88 . ASP . 4777 1 89 . ARG . 4777 1 90 . ALA . 4777 1 91 . ASN . 4777 1 92 . LEU . 4777 1 93 . ILE . 4777 1 94 . ALA . 4777 1 95 . TYR . 4777 1 96 . LEU . 4777 1 97 . GLU . 4777 1 98 . GLY . 4777 1 99 . GLN . 4777 1 100 . GLN . 4777 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 4777 1 . ALA 2 2 4777 1 . ASP 3 3 4777 1 . PRO 4 4 4777 1 . ALA 5 5 4777 1 . ALA 6 6 4777 1 . GLY 7 7 4777 1 . GLU 8 8 4777 1 . LYS 9 9 4777 1 . VAL 10 10 4777 1 . PHE 11 11 4777 1 . GLY 12 12 4777 1 . LYS 13 13 4777 1 . CYS 14 14 4777 1 . LYS 15 15 4777 1 . ALA 16 16 4777 1 . CYS 17 17 4777 1 . HIS 18 18 4777 1 . LYS 19 19 4777 1 . LEU 20 20 4777 1 . ASP 21 21 4777 1 . GLY 22 22 4777 1 . ASN 23 23 4777 1 . ASP 24 24 4777 1 . GLY 25 25 4777 1 . VAL 26 26 4777 1 . GLY 27 27 4777 1 . PRO 28 28 4777 1 . HIS 29 29 4777 1 . LEU 30 30 4777 1 . ASN 31 31 4777 1 . GLY 32 32 4777 1 . VAL 33 33 4777 1 . VAL 34 34 4777 1 . GLY 35 35 4777 1 . ARG 36 36 4777 1 . THR 37 37 4777 1 . VAL 38 38 4777 1 . ALA 39 39 4777 1 . GLY 40 40 4777 1 . VAL 41 41 4777 1 . ASP 42 42 4777 1 . GLY 43 43 4777 1 . PHE 44 44 4777 1 . ASN 45 45 4777 1 . TYR 46 46 4777 1 . SER 47 47 4777 1 . ASP 48 48 4777 1 . PRO 49 49 4777 1 . MET 50 50 4777 1 . LYS 51 51 4777 1 . ALA 52 52 4777 1 . HIS 53 53 4777 1 . GLY 54 54 4777 1 . GLY 55 55 4777 1 . ASP 56 56 4777 1 . TRP 57 57 4777 1 . THR 58 58 4777 1 . PRO 59 59 4777 1 . GLU 60 60 4777 1 . ALA 61 61 4777 1 . LEU 62 62 4777 1 . GLN 63 63 4777 1 . GLU 64 64 4777 1 . PHE 65 65 4777 1 . LEU 66 66 4777 1 . THR 67 67 4777 1 . ASN 68 68 4777 1 . PRO 69 69 4777 1 . LYS 70 70 4777 1 . ALA 71 71 4777 1 . VAL 72 72 4777 1 . VAL 73 73 4777 1 . LYS 74 74 4777 1 . GLY 75 75 4777 1 . THR 76 76 4777 1 . LYS 77 77 4777 1 . MET 78 78 4777 1 . ALA 79 79 4777 1 . PHE 80 80 4777 1 . ALA 81 81 4777 1 . GLY 82 82 4777 1 . LEU 83 83 4777 1 . PRO 84 84 4777 1 . LYS 85 85 4777 1 . ILE 86 86 4777 1 . GLU 87 87 4777 1 . ASP 88 88 4777 1 . ARG 89 89 4777 1 . ALA 90 90 4777 1 . ASN 91 91 4777 1 . LEU 92 92 4777 1 . ILE 93 93 4777 1 . ALA 94 94 4777 1 . TYR 95 95 4777 1 . LEU 96 96 4777 1 . GLU 97 97 4777 1 . GLY 98 98 4777 1 . GLN 99 99 4777 1 . GLN 100 100 4777 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 4777 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _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 . HEC . 4777 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 4777 _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 $cyt_c552 . 266 organism . 'Paracoccus denitrificans' . . . Eubacteria Proteobacteria Paracoccus denitrificans . . . . . . . . 13543 . . . . . . . . . . . . 4777 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 4777 _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 $cyt_c552 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET-22b(+) . . . . . . 4777 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 4777 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _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 HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _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 Jul 19 11:12:47 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 O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 4777 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 4777 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 4777 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4777 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 4777 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 4777 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 4777 HEC 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 {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 4777 HEC 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 FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 4777 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 4777 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 4777 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 4777 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 4777 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 4777 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 4777 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 4777 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 4777 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 4777 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 4777 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 4777 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 4777 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 4777 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 4777 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 4777 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 4777 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 4777 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 4777 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 4777 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 4777 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 4777 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 4777 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 4777 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 4777 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 4777 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 4777 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 4777 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 4777 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 4777 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 4777 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 4777 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 4777 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 4777 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 4777 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 4777 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 4777 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 4777 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 4777 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 4777 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 4777 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 4777 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 4777 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 4777 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 4777 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 4777 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 4777 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 4777 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 4777 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 4777 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 4777 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 4777 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 4777 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 4777 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 4777 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 4777 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 4777 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 4777 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 4777 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 4777 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 4777 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 4777 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 4777 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 4777 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 4777 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 4777 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 4777 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 4777 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 4777 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 4777 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 4777 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 4777 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 4777 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 4777 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 4777 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 4777 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 4777 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 4777 HEC 2 . SING FE NB no N 2 . 4777 HEC 3 . SING FE NC no N 3 . 4777 HEC 4 . SING FE ND no N 4 . 4777 HEC 5 . DOUB CHA C1A no N 5 . 4777 HEC 6 . SING CHA C4D no N 6 . 4777 HEC 7 . SING CHA HHA no N 7 . 4777 HEC 8 . DOUB CHB C4A no N 8 . 4777 HEC 9 . SING CHB C1B no N 9 . 4777 HEC 10 . SING CHB HHB no N 10 . 4777 HEC 11 . DOUB CHC C4B no N 11 . 4777 HEC 12 . SING CHC C1C no N 12 . 4777 HEC 13 . SING CHC HHC no N 13 . 4777 HEC 14 . DOUB CHD C4C no N 14 . 4777 HEC 15 . SING CHD C1D no N 15 . 4777 HEC 16 . SING CHD HHD no N 16 . 4777 HEC 17 . SING NA C1A yes N 17 . 4777 HEC 18 . SING NA C4A yes N 18 . 4777 HEC 19 . SING C1A C2A yes N 19 . 4777 HEC 20 . DOUB C2A C3A yes N 20 . 4777 HEC 21 . SING C2A CAA no N 21 . 4777 HEC 22 . SING C3A C4A yes N 22 . 4777 HEC 23 . SING C3A CMA no N 23 . 4777 HEC 24 . SING CMA HMA1 no N 24 . 4777 HEC 25 . SING CMA HMA2 no N 25 . 4777 HEC 26 . SING CMA HMA3 no N 26 . 4777 HEC 27 . SING CAA CBA no N 27 . 4777 HEC 28 . SING CAA HAA1 no N 28 . 4777 HEC 29 . SING CAA HAA2 no N 29 . 4777 HEC 30 . SING CBA CGA no N 30 . 4777 HEC 31 . SING CBA HBA1 no N 31 . 4777 HEC 32 . SING CBA HBA2 no N 32 . 4777 HEC 33 . DOUB CGA O1A no N 33 . 4777 HEC 34 . SING CGA O2A no N 34 . 4777 HEC 35 . SING O2A H2A no N 35 . 4777 HEC 36 . SING NB C1B yes N 36 . 4777 HEC 37 . SING NB C4B yes N 37 . 4777 HEC 38 . DOUB C1B C2B yes N 38 . 4777 HEC 39 . SING C2B C3B yes N 39 . 4777 HEC 40 . SING C2B CMB no N 40 . 4777 HEC 41 . SING C3B C4B yes N 41 . 4777 HEC 42 . DOUB C3B CAB no E 42 . 4777 HEC 43 . SING CMB HMB1 no N 43 . 4777 HEC 44 . SING CMB HMB2 no N 44 . 4777 HEC 45 . SING CMB HMB3 no N 45 . 4777 HEC 46 . SING CAB CBB no N 46 . 4777 HEC 47 . SING CAB HAB no N 47 . 4777 HEC 48 . SING CBB HBB1 no N 48 . 4777 HEC 49 . SING CBB HBB2 no N 49 . 4777 HEC 50 . SING CBB HBB3 no N 50 . 4777 HEC 51 . SING NC C1C yes N 51 . 4777 HEC 52 . SING NC C4C yes N 52 . 4777 HEC 53 . DOUB C1C C2C yes N 53 . 4777 HEC 54 . SING C2C C3C yes N 54 . 4777 HEC 55 . SING C2C CMC no N 55 . 4777 HEC 56 . SING C3C C4C yes N 56 . 4777 HEC 57 . DOUB C3C CAC no E 57 . 4777 HEC 58 . SING CMC HMC1 no N 58 . 4777 HEC 59 . SING CMC HMC2 no N 59 . 4777 HEC 60 . SING CMC HMC3 no N 60 . 4777 HEC 61 . SING CAC CBC no N 61 . 4777 HEC 62 . SING CAC HAC no N 62 . 4777 HEC 63 . SING CBC HBC1 no N 63 . 4777 HEC 64 . SING CBC HBC2 no N 64 . 4777 HEC 65 . SING CBC HBC3 no N 65 . 4777 HEC 66 . SING ND C1D yes N 66 . 4777 HEC 67 . SING ND C4D yes N 67 . 4777 HEC 68 . DOUB C1D C2D yes N 68 . 4777 HEC 69 . SING C2D C3D yes N 69 . 4777 HEC 70 . SING C2D CMD no N 70 . 4777 HEC 71 . DOUB C3D C4D yes N 71 . 4777 HEC 72 . SING C3D CAD no N 72 . 4777 HEC 73 . SING CMD HMD1 no N 73 . 4777 HEC 74 . SING CMD HMD2 no N 74 . 4777 HEC 75 . SING CMD HMD3 no N 75 . 4777 HEC 76 . SING CAD CBD no N 76 . 4777 HEC 77 . SING CAD HAD1 no N 77 . 4777 HEC 78 . SING CAD HAD2 no N 78 . 4777 HEC 79 . SING CBD CGD no N 79 . 4777 HEC 80 . SING CBD HBD1 no N 80 . 4777 HEC 81 . SING CBD HBD2 no N 81 . 4777 HEC 82 . DOUB CGD O1D no N 82 . 4777 HEC 83 . SING CGD O2D no N 83 . 4777 HEC 84 . SING O2D H2D no N 84 . 4777 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4777 _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 'Paracoccus denitrificans cytochrome c552, soluble fragment' . . . 1 $cyt_c552 . . . 1.5 4 mM . . . . 4777 1 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEC . . . 1.5 4 mM . . . . 4777 1 3 'potassium phosphate' . . . . . . . 20 . . mM . . . . 4777 1 4 D2O . . . . . . . 5 . . % . . . . 4777 1 5 H2O . . . . . . . 95 . . % . . . . 4777 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4777 _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 'Paracoccus denitrificans cytochrome c552, soluble fragment' '[U-96% 15N]' . . 1 $cyt_c552 . . . 1.5 4 mM . . . . 4777 2 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEC . . . 1.5 4 mM . . . . 4777 2 3 'potassium phosphate' . . . . . . . 20 . . mM . . . . 4777 2 4 D2O . . . . . . . 5 . . % . . . . 4777 2 5 H2O . . . . . . . 95 . . % . . . . 4777 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4777 _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 'Paracoccus denitrificans cytochrome c552, soluble fragment' '[U-97% 13C; U-96% 15N]' . . 1 $cyt_c552 . . . 1.5 4 mM . . . . 4777 3 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEC . . . 1.5 4 mM . . . . 4777 3 3 'potassium phosphate' . . . . . . . 20 . . mM . . . . 4777 3 4 D2O . . . . . . . 5 . . % . . . . 4777 3 5 H2O . . . . . . . 95 . . % . . . . 4777 3 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set_1 _Sample_condition_list.Entry_ID 4777 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 0.2 n/a 4777 1 temperature 298 0.1 K 4777 1 stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Software.Sf_category software _Software.Sf_framecode XWIN-NMR _Software.Entry_ID 4777 _Software.ID 1 _Software.Name XWIN-NMR _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 4777 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection and processing' 4777 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 4777 _Software.ID 2 _Software.Name AURELIA _Software.Version 2.5.9 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4777 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4777 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4777 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4777 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DMX . 500 . . . 4777 1 2 NMR_spectrometer_2 Bruker DMX . 600 . . . 4777 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 4777 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 2 '1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 3 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 4 '1H-15N HTQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 5 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 6 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 7 HNCACB . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 8 CC(CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 9 (HCA)CO(CA)NH . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 10 HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 11 '1H-13C HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 12 '1H-13C NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 1 13 '1D NOE difference spectra' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4777 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 4777 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N HTQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CC(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name (HCA)CO(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '1H-13C NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 4777 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '1D NOE difference spectra' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4777 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4777 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4777 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4777 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4777 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 'The ambiguity code for geminal methylene and methyl protons has been set to 1 for stereospecific assignments and to 2 for non-stereospecific assignments. The ambiguity code 9 denotes tentative assignments.' _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 '1H-1H TOCSY' . . . 4777 1 2 '1H-1H NOESY' . . . 4777 1 3 '1H-15N HSQC' . . . 4777 1 4 '1H-15N HTQC' . . . 4777 1 5 '1H-15N TOCSY-HSQC' . . . 4777 1 6 '1H-15N NOESY-HSQC' . . . 4777 1 7 HNCACB . . . 4777 1 8 CC(CO)NH-TOCSY . . . 4777 1 9 (HCA)CO(CA)NH . . . 4777 1 10 HCCH-TOCSY . . . 4777 1 11 '1H-13C HSQC' . . . 4777 1 12 '1H-13C NOESY-HSQC' . . . 4777 1 13 '1D NOE difference spectra' . . . 4777 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.07 0.01 . 1 . . . . . . . . 4777 1 2 . 1 1 1 1 MET HB2 H 1 2.12 0.01 . 1 . . . . . . . . 4777 1 3 . 1 1 1 1 MET HB3 H 1 2.12 0.01 . 1 . . . . . . . . 4777 1 4 . 1 1 1 1 MET HG2 H 1 2.60 0.01 . 1 . . . . . . . . 4777 1 5 . 1 1 1 1 MET HG3 H 1 2.60 0.01 . 1 . . . . . . . . 4777 1 6 . 1 1 1 1 MET HE1 H 1 2.10 0.01 . 1 . . . . . . . . 4777 1 7 . 1 1 1 1 MET HE2 H 1 2.10 0.01 . 1 . . . . . . . . 4777 1 8 . 1 1 1 1 MET HE3 H 1 2.10 0.01 . 1 . . . . . . . . 4777 1 9 . 1 1 1 1 MET CA C 13 54.2 0.1 . 1 . . . . . . . . 4777 1 10 . 1 1 1 1 MET CB C 13 32.1 0.1 . 1 . . . . . . . . 4777 1 11 . 1 1 1 1 MET CG C 13 30.2 0.1 . 1 . . . . . . . . 4777 1 12 . 1 1 1 1 MET CE C 13 16.0 0.1 . 1 . . . . . . . . 4777 1 13 . 1 1 2 2 ALA H H 1 8.66 0.01 . 1 . . . . . . . . 4777 1 14 . 1 1 2 2 ALA HA H 1 4.80 0.01 . 1 . . . . . . . . 4777 1 15 . 1 1 2 2 ALA HB1 H 1 1.25 0.01 . 1 . . . . . . . . 4777 1 16 . 1 1 2 2 ALA HB2 H 1 1.25 0.01 . 1 . . . . . . . . 4777 1 17 . 1 1 2 2 ALA HB3 H 1 1.25 0.01 . 1 . . . . . . . . 4777 1 18 . 1 1 2 2 ALA C C 13 175.6 0.1 . 1 . . . . . . . . 4777 1 19 . 1 1 2 2 ALA CA C 13 51.8 0.1 . 1 . . . . . . . . 4777 1 20 . 1 1 2 2 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 4777 1 21 . 1 1 2 2 ALA N N 15 126.8 0.1 . 1 . . . . . . . . 4777 1 22 . 1 1 3 3 ASP H H 1 8.17 0.01 . 1 . . . . . . . . 4777 1 23 . 1 1 3 3 ASP HA H 1 5.11 0.01 . 1 . . . . . . . . 4777 1 24 . 1 1 3 3 ASP HB2 H 1 2.47 0.01 . 1 . . . . . . . . 4777 1 25 . 1 1 3 3 ASP HB3 H 1 2.71 0.01 . 1 . . . . . . . . 4777 1 26 . 1 1 3 3 ASP C C 13 174.7 0.1 . 1 . . . . . . . . 4777 1 27 . 1 1 3 3 ASP CA C 13 49.6 0.1 . 1 . . . . . . . . 4777 1 28 . 1 1 3 3 ASP CB C 13 41.7 0.1 . 1 . . . . . . . . 4777 1 29 . 1 1 3 3 ASP N N 15 119.8 0.1 . 1 . . . . . . . . 4777 1 30 . 1 1 4 4 PRO HA H 1 4.27 0.01 . 1 . . . . . . . . 4777 1 31 . 1 1 4 4 PRO HB2 H 1 2.17 0.01 . 1 . . . . . . . . 4777 1 32 . 1 1 4 4 PRO HB3 H 1 2.04 0.01 . 1 . . . . . . . . 4777 1 33 . 1 1 4 4 PRO HG2 H 1 2.17 0.01 . 1 . . . . . . . . 4777 1 34 . 1 1 4 4 PRO HG3 H 1 1.97 0.01 . 1 . . . . . . . . 4777 1 35 . 1 1 4 4 PRO HD2 H 1 4.11 0.01 . 1 . . . . . . . . 4777 1 36 . 1 1 4 4 PRO HD3 H 1 3.72 0.01 . 1 . . . . . . . . 4777 1 37 . 1 1 4 4 PRO C C 13 177.7 0.1 . 1 . . . . . . . . 4777 1 38 . 1 1 4 4 PRO CA C 13 64.0 0.1 . 1 . . . . . . . . 4777 1 39 . 1 1 4 4 PRO CB C 13 31.4 0.1 . 1 . . . . . . . . 4777 1 40 . 1 1 4 4 PRO CG C 13 26.4 0.1 . 1 . . . . . . . . 4777 1 41 . 1 1 4 4 PRO CD C 13 50.3 0.1 . 1 . . . . . . . . 4777 1 42 . 1 1 5 5 ALA H H 1 7.86 0.01 . 1 . . . . . . . . 4777 1 43 . 1 1 5 5 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . 4777 1 44 . 1 1 5 5 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 4777 1 45 . 1 1 5 5 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4777 1 46 . 1 1 5 5 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 4777 1 47 . 1 1 5 5 ALA C C 13 180.9 0.1 . 1 . . . . . . . . 4777 1 48 . 1 1 5 5 ALA CA C 13 54.2 0.1 . 1 . . . . . . . . 4777 1 49 . 1 1 5 5 ALA CB C 13 17.0 0.1 . 1 . . . . . . . . 4777 1 50 . 1 1 5 5 ALA N N 15 122.3 0.1 . 1 . . . . . . . . 4777 1 51 . 1 1 6 6 ALA H H 1 7.21 0.01 . 1 . . . . . . . . 4777 1 52 . 1 1 6 6 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 4777 1 53 . 1 1 6 6 ALA HB1 H 1 1.36 0.01 . 1 . . . . . . . . 4777 1 54 . 1 1 6 6 ALA HB2 H 1 1.36 0.01 . 1 . . . . . . . . 4777 1 55 . 1 1 6 6 ALA HB3 H 1 1.36 0.01 . 1 . . . . . . . . 4777 1 56 . 1 1 6 6 ALA C C 13 181.9 0.1 . 1 . . . . . . . . 4777 1 57 . 1 1 6 6 ALA CA C 13 53.5 0.1 . 1 . . . . . . . . 4777 1 58 . 1 1 6 6 ALA CB C 13 17.6 0.1 . 1 . . . . . . . . 4777 1 59 . 1 1 6 6 ALA N N 15 122.0 0.1 . 1 . . . . . . . . 4777 1 60 . 1 1 7 7 GLY H H 1 8.19 0.01 . 1 . . . . . . . . 4777 1 61 . 1 1 7 7 GLY HA2 H 1 3.15 0.01 . 1 . . . . . . . . 4777 1 62 . 1 1 7 7 GLY HA3 H 1 3.79 0.01 . 1 . . . . . . . . 4777 1 63 . 1 1 7 7 GLY C C 13 174.2 0.1 . 1 . . . . . . . . 4777 1 64 . 1 1 7 7 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 4777 1 65 . 1 1 7 7 GLY N N 15 107.2 0.1 . 1 . . . . . . . . 4777 1 66 . 1 1 8 8 GLU H H 1 7.54 0.01 . 1 . . . . . . . . 4777 1 67 . 1 1 8 8 GLU HA H 1 2.20 0.01 . 1 . . . . . . . . 4777 1 68 . 1 1 8 8 GLU HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4777 1 69 . 1 1 8 8 GLU HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4777 1 70 . 1 1 8 8 GLU HG2 H 1 1.98 0.01 . 2 . . . . . . . . 4777 1 71 . 1 1 8 8 GLU HG3 H 1 1.90 0.01 . 2 . . . . . . . . 4777 1 72 . 1 1 8 8 GLU C C 13 178.3 0.1 . 1 . . . . . . . . 4777 1 73 . 1 1 8 8 GLU CA C 13 58.3 0.1 . 1 . . . . . . . . 4777 1 74 . 1 1 8 8 GLU CB C 13 28.8 0.1 . 1 . . . . . . . . 4777 1 75 . 1 1 8 8 GLU CG C 13 34.9 0.1 . 1 . . . . . . . . 4777 1 76 . 1 1 8 8 GLU N N 15 123.4 0.1 . 1 . . . . . . . . 4777 1 77 . 1 1 9 9 LYS H H 1 6.81 0.01 . 1 . . . . . . . . 4777 1 78 . 1 1 9 9 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 4777 1 79 . 1 1 9 9 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4777 1 80 . 1 1 9 9 LYS HB3 H 1 1.88 0.01 . 2 . . . . . . . . 4777 1 81 . 1 1 9 9 LYS HG2 H 1 1.51 0.01 . 2 . . . . . . . . 4777 1 82 . 1 1 9 9 LYS HG3 H 1 1.40 0.01 . 2 . . . . . . . . 4777 1 83 . 1 1 9 9 LYS HD2 H 1 1.62 0.01 . 1 . . . . . . . . 4777 1 84 . 1 1 9 9 LYS HD3 H 1 1.62 0.01 . 1 . . . . . . . . 4777 1 85 . 1 1 9 9 LYS HE2 H 1 2.92 0.01 . 1 . . . . . . . . 4777 1 86 . 1 1 9 9 LYS HE3 H 1 2.92 0.01 . 1 . . . . . . . . 4777 1 87 . 1 1 9 9 LYS C C 13 181.2 0.1 . 1 . . . . . . . . 4777 1 88 . 1 1 9 9 LYS CA C 13 58.0 0.1 . 1 . . . . . . . . 4777 1 89 . 1 1 9 9 LYS CB C 13 30.9 0.1 . 1 . . . . . . . . 4777 1 90 . 1 1 9 9 LYS CG C 13 24.4 0.1 . 1 . . . . . . . . 4777 1 91 . 1 1 9 9 LYS CD C 13 28.3 0.1 . 1 . . . . . . . . 4777 1 92 . 1 1 9 9 LYS CE C 13 41.6 0.1 . 1 . . . . . . . . 4777 1 93 . 1 1 9 9 LYS N N 15 116.4 0.1 . 1 . . . . . . . . 4777 1 94 . 1 1 10 10 VAL H H 1 7.40 0.01 . 1 . . . . . . . . 4777 1 95 . 1 1 10 10 VAL HA H 1 3.40 0.01 . 1 . . . . . . . . 4777 1 96 . 1 1 10 10 VAL HB H 1 1.93 0.01 . 1 . . . . . . . . 4777 1 97 . 1 1 10 10 VAL HG11 H 1 0.54 0.01 . 1 . . . . . . . . 4777 1 98 . 1 1 10 10 VAL HG12 H 1 0.54 0.01 . 1 . . . . . . . . 4777 1 99 . 1 1 10 10 VAL HG13 H 1 0.54 0.01 . 1 . . . . . . . . 4777 1 100 . 1 1 10 10 VAL HG21 H 1 0.92 0.01 . 1 . . . . . . . . 4777 1 101 . 1 1 10 10 VAL HG22 H 1 0.92 0.01 . 1 . . . . . . . . 4777 1 102 . 1 1 10 10 VAL HG23 H 1 0.92 0.01 . 1 . . . . . . . . 4777 1 103 . 1 1 10 10 VAL C C 13 176.4 0.1 . 1 . . . . . . . . 4777 1 104 . 1 1 10 10 VAL CA C 13 65.0 0.1 . 1 . . . . . . . . 4777 1 105 . 1 1 10 10 VAL CB C 13 30.0 0.1 . 1 . . . . . . . . 4777 1 106 . 1 1 10 10 VAL CG1 C 13 22.5 0.1 . 1 . . . . . . . . 4777 1 107 . 1 1 10 10 VAL CG2 C 13 21.3 0.1 . 1 . . . . . . . . 4777 1 108 . 1 1 10 10 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 4777 1 109 . 1 1 11 11 PHE H H 1 7.71 0.01 . 1 . . . . . . . . 4777 1 110 . 1 1 11 11 PHE HA H 1 3.75 0.01 . 1 . . . . . . . . 4777 1 111 . 1 1 11 11 PHE HB2 H 1 2.72 0.01 . 1 . . . . . . . . 4777 1 112 . 1 1 11 11 PHE HB3 H 1 3.18 0.01 . 1 . . . . . . . . 4777 1 113 . 1 1 11 11 PHE HD1 H 1 7.22 0.01 . 1 . . . . . . . . 4777 1 114 . 1 1 11 11 PHE HD2 H 1 7.22 0.01 . 1 . . . . . . . . 4777 1 115 . 1 1 11 11 PHE HE1 H 1 7.71 0.01 . 1 . . . . . . . . 4777 1 116 . 1 1 11 11 PHE HE2 H 1 7.71 0.01 . 1 . . . . . . . . 4777 1 117 . 1 1 11 11 PHE HZ H 1 8.33 0.01 . 1 . . . . . . . . 4777 1 118 . 1 1 11 11 PHE C C 13 176.5 0.1 . 1 . . . . . . . . 4777 1 119 . 1 1 11 11 PHE CA C 13 59.9 0.1 . 1 . . . . . . . . 4777 1 120 . 1 1 11 11 PHE CB C 13 37.9 0.1 . 1 . . . . . . . . 4777 1 121 . 1 1 11 11 PHE CE1 C 13 130.6 0.1 . 1 . . . . . . . . 4777 1 122 . 1 1 11 11 PHE CE2 C 13 130.6 0.1 . 1 . . . . . . . . 4777 1 123 . 1 1 11 11 PHE CZ C 13 129.2 0.1 . 1 . . . . . . . . 4777 1 124 . 1 1 11 11 PHE N N 15 117.8 0.1 . 1 . . . . . . . . 4777 1 125 . 1 1 12 12 GLY H H 1 7.83 0.01 . 1 . . . . . . . . 4777 1 126 . 1 1 12 12 GLY HA2 H 1 3.94 0.01 . 1 . . . . . . . . 4777 1 127 . 1 1 12 12 GLY HA3 H 1 4.18 0.01 . 1 . . . . . . . . 4777 1 128 . 1 1 12 12 GLY C C 13 176.1 0.1 . 1 . . . . . . . . 4777 1 129 . 1 1 12 12 GLY CA C 13 47.0 0.1 . 1 . . . . . . . . 4777 1 130 . 1 1 12 12 GLY N N 15 108.4 0.1 . 1 . . . . . . . . 4777 1 131 . 1 1 13 13 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 4777 1 132 . 1 1 13 13 LYS HA H 1 4.14 0.01 . 1 . . . . . . . . 4777 1 133 . 1 1 13 13 LYS HB2 H 1 1.25 0.01 . 1 . . . . . . . . 4777 1 134 . 1 1 13 13 LYS HB3 H 1 1.47 0.01 . 1 . . . . . . . . 4777 1 135 . 1 1 13 13 LYS HG2 H 1 1.46 0.01 . 1 . . . . . . . . 4777 1 136 . 1 1 13 13 LYS HG3 H 1 1.36 0.01 . 1 . . . . . . . . 4777 1 137 . 1 1 13 13 LYS HD2 H 1 1.37 0.01 . 1 . . . . . . . . 4777 1 138 . 1 1 13 13 LYS HD3 H 1 1.45 0.01 . 1 . . . . . . . . 4777 1 139 . 1 1 13 13 LYS HE2 H 1 2.79 0.01 . 1 . . . . . . . . 4777 1 140 . 1 1 13 13 LYS HE3 H 1 2.79 0.01 . 1 . . . . . . . . 4777 1 141 . 1 1 13 13 LYS C C 13 175.9 0.1 . 1 . . . . . . . . 4777 1 142 . 1 1 13 13 LYS CA C 13 57.1 0.1 . 1 . . . . . . . . 4777 1 143 . 1 1 13 13 LYS CB C 13 32.0 0.1 . 1 . . . . . . . . 4777 1 144 . 1 1 13 13 LYS CG C 13 25.3 0.1 . 1 . . . . . . . . 4777 1 145 . 1 1 13 13 LYS CD C 13 28.8 0.1 . 1 . . . . . . . . 4777 1 146 . 1 1 13 13 LYS CE C 13 41.7 0.1 . 1 . . . . . . . . 4777 1 147 . 1 1 13 13 LYS N N 15 118.4 0.1 . 1 . . . . . . . . 4777 1 148 . 1 1 14 14 CYS H H 1 8.03 0.01 . 1 . . . . . . . . 4777 1 149 . 1 1 14 14 CYS HA H 1 4.65 0.01 . 1 . . . . . . . . 4777 1 150 . 1 1 14 14 CYS HB2 H 1 2.23 0.01 . 1 . . . . . . . . 4777 1 151 . 1 1 14 14 CYS HB3 H 1 3.76 0.01 . 1 . . . . . . . . 4777 1 152 . 1 1 14 14 CYS C C 13 178.9 0.1 . 1 . . . . . . . . 4777 1 153 . 1 1 14 14 CYS CA C 13 52.9 0.1 . 1 . . . . . . . . 4777 1 154 . 1 1 14 14 CYS CB C 13 34.0 0.1 . 1 . . . . . . . . 4777 1 155 . 1 1 14 14 CYS N N 15 116.1 0.1 . 1 . . . . . . . . 4777 1 156 . 1 1 15 15 LYS H H 1 7.54 0.01 . 1 . . . . . . . . 4777 1 157 . 1 1 15 15 LYS HA H 1 6.13 0.01 . 1 . . . . . . . . 4777 1 158 . 1 1 15 15 LYS HB2 H 1 2.75 0.01 . 1 . . . . . . . . 4777 1 159 . 1 1 15 15 LYS HB3 H 1 2.50 0.01 . 1 . . . . . . . . 4777 1 160 . 1 1 15 15 LYS HG2 H 1 2.11 0.01 . 1 . . . . . . . . 4777 1 161 . 1 1 15 15 LYS HG3 H 1 2.21 0.01 . 1 . . . . . . . . 4777 1 162 . 1 1 15 15 LYS HD2 H 1 2.19 0.01 . 1 . . . . . . . . 4777 1 163 . 1 1 15 15 LYS HD3 H 1 2.19 0.01 . 1 . . . . . . . . 4777 1 164 . 1 1 15 15 LYS HE2 H 1 3.45 0.01 . 2 . . . . . . . . 4777 1 165 . 1 1 15 15 LYS HE3 H 1 3.41 0.01 . 2 . . . . . . . . 4777 1 166 . 1 1 15 15 LYS C C 13 177.3 0.1 . 1 . . . . . . . . 4777 1 167 . 1 1 15 15 LYS CA C 13 59.2 0.1 . 1 . . . . . . . . 4777 1 168 . 1 1 15 15 LYS CB C 13 33.1 0.1 . 1 . . . . . . . . 4777 1 169 . 1 1 15 15 LYS CG C 13 24.2 0.1 . 1 . . . . . . . . 4777 1 170 . 1 1 15 15 LYS CD C 13 29.5 0.1 . 1 . . . . . . . . 4777 1 171 . 1 1 15 15 LYS CE C 13 41.9 0.1 . 1 . . . . . . . . 4777 1 172 . 1 1 15 15 LYS N N 15 118.9 0.1 . 1 . . . . . . . . 4777 1 173 . 1 1 16 16 ALA H H 1 9.88 0.01 . 1 . . . . . . . . 4777 1 174 . 1 1 16 16 ALA HA H 1 4.96 0.01 . 1 . . . . . . . . 4777 1 175 . 1 1 16 16 ALA HB1 H 1 2.01 0.01 . 1 . . . . . . . . 4777 1 176 . 1 1 16 16 ALA HB2 H 1 2.01 0.01 . 1 . . . . . . . . 4777 1 177 . 1 1 16 16 ALA HB3 H 1 2.01 0.01 . 1 . . . . . . . . 4777 1 178 . 1 1 16 16 ALA C C 13 179.9 0.1 . 1 . . . . . . . . 4777 1 179 . 1 1 16 16 ALA CA C 13 54.9 0.1 . 1 . . . . . . . . 4777 1 180 . 1 1 16 16 ALA CB C 13 18.5 0.1 . 1 . . . . . . . . 4777 1 181 . 1 1 16 16 ALA N N 15 122.5 0.1 . 1 . . . . . . . . 4777 1 182 . 1 1 17 17 CYS H H 1 9.94 0.01 . 1 . . . . . . . . 4777 1 183 . 1 1 17 17 CYS HA H 1 6.78 0.01 . 1 . . . . . . . . 4777 1 184 . 1 1 17 17 CYS HB2 H 1 3.65 0.01 . 1 . . . . . . . . 4777 1 185 . 1 1 17 17 CYS HB3 H 1 9.24 0.01 . 1 . . . . . . . . 4777 1 186 . 1 1 17 17 CYS C C 13 176.6 0.1 . 1 . . . . . . . . 4777 1 187 . 1 1 17 17 CYS CA C 13 57.8 0.1 . 1 . . . . . . . . 4777 1 188 . 1 1 17 17 CYS CB C 13 38.6 0.1 . 1 . . . . . . . . 4777 1 189 . 1 1 17 17 CYS N N 15 112.5 0.1 . 1 . . . . . . . . 4777 1 190 . 1 1 18 18 HIS H H 1 11.74 0.01 . 1 . . . . . . . . 4777 1 191 . 1 1 18 18 HIS HA H 1 9.45 0.01 . 1 . . . . . . . . 4777 1 192 . 1 1 18 18 HIS HB2 H 1 9.43 0.01 . 1 . . . . . . . . 4777 1 193 . 1 1 18 18 HIS HB3 H 1 16.34 0.01 . 1 . . . . . . . . 4777 1 194 . 1 1 18 18 HIS HD1 H 1 12.90 0.01 . 1 . . . . . . . . 4777 1 195 . 1 1 18 18 HIS HD2 H 1 27.65 0.01 . 1 . . . . . . . . 4777 1 196 . 1 1 18 18 HIS HE1 H 1 -24.30 0.01 . 1 . . . . . . . . 4777 1 197 . 1 1 18 18 HIS CA C 13 78.3 0.1 . 1 . . . . . . . . 4777 1 198 . 1 1 18 18 HIS CB C 13 25.4 0.1 . 1 . . . . . . . . 4777 1 199 . 1 1 18 18 HIS N N 15 118.7 0.1 . 1 . . . . . . . . 4777 1 200 . 1 1 18 18 HIS ND1 N 15 176.4 0.1 . 1 . . . . . . . . 4777 1 201 . 1 1 19 19 LYS H H 1 10.91 0.01 . 1 . . . . . . . . 4777 1 202 . 1 1 19 19 LYS HA H 1 6.14 0.01 . 1 . . . . . . . . 4777 1 203 . 1 1 19 19 LYS HB2 H 1 3.13 0.01 . 1 . . . . . . . . 4777 1 204 . 1 1 19 19 LYS HB3 H 1 3.01 0.01 . 1 . . . . . . . . 4777 1 205 . 1 1 19 19 LYS HG2 H 1 2.60 0.01 . 1 . . . . . . . . 4777 1 206 . 1 1 19 19 LYS HG3 H 1 2.55 0.01 . 1 . . . . . . . . 4777 1 207 . 1 1 19 19 LYS HD2 H 1 2.66 0.01 . 1 . . . . . . . . 4777 1 208 . 1 1 19 19 LYS HD3 H 1 2.34 0.01 . 1 . . . . . . . . 4777 1 209 . 1 1 19 19 LYS HE2 H 1 3.63 0.01 . 1 . . . . . . . . 4777 1 210 . 1 1 19 19 LYS HE3 H 1 3.63 0.01 . 1 . . . . . . . . 4777 1 211 . 1 1 19 19 LYS C C 13 178.3 0.1 . 1 . . . . . . . . 4777 1 212 . 1 1 19 19 LYS CA C 13 54.9 0.1 . 1 . . . . . . . . 4777 1 213 . 1 1 19 19 LYS CB C 13 36.4 0.1 . 1 . . . . . . . . 4777 1 214 . 1 1 19 19 LYS CG C 13 25.9 0.1 . 1 . . . . . . . . 4777 1 215 . 1 1 19 19 LYS CD C 13 29.0 0.1 . 1 . . . . . . . . 4777 1 216 . 1 1 19 19 LYS CE C 13 42.5 0.1 . 1 . . . . . . . . 4777 1 217 . 1 1 19 19 LYS N N 15 122.9 0.1 . 1 . . . . . . . . 4777 1 218 . 1 1 20 20 LEU H H 1 9.61 0.01 . 1 . . . . . . . . 4777 1 219 . 1 1 20 20 LEU HA H 1 5.46 0.01 . 1 . . . . . . . . 4777 1 220 . 1 1 20 20 LEU HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4777 1 221 . 1 1 20 20 LEU HB3 H 1 2.01 0.01 . 1 . . . . . . . . 4777 1 222 . 1 1 20 20 LEU HG H 1 1.97 0.01 . 1 . . . . . . . . 4777 1 223 . 1 1 20 20 LEU HD11 H 1 0.56 0.01 . 1 . . . . . . . . 4777 1 224 . 1 1 20 20 LEU HD12 H 1 0.56 0.01 . 1 . . . . . . . . 4777 1 225 . 1 1 20 20 LEU HD13 H 1 0.56 0.01 . 1 . . . . . . . . 4777 1 226 . 1 1 20 20 LEU HD21 H 1 0.75 0.01 . 1 . . . . . . . . 4777 1 227 . 1 1 20 20 LEU HD22 H 1 0.75 0.01 . 1 . . . . . . . . 4777 1 228 . 1 1 20 20 LEU HD23 H 1 0.75 0.01 . 1 . . . . . . . . 4777 1 229 . 1 1 20 20 LEU C C 13 175.7 0.1 . 1 . . . . . . . . 4777 1 230 . 1 1 20 20 LEU CA C 13 53.5 0.1 . 1 . . . . . . . . 4777 1 231 . 1 1 20 20 LEU CB C 13 41.8 0.1 . 1 . . . . . . . . 4777 1 232 . 1 1 20 20 LEU CG C 13 25.9 0.1 . 1 . . . . . . . . 4777 1 233 . 1 1 20 20 LEU CD1 C 13 25.8 0.1 . 1 . . . . . . . . 4777 1 234 . 1 1 20 20 LEU CD2 C 13 23.0 0.1 . 1 . . . . . . . . 4777 1 235 . 1 1 20 20 LEU N N 15 119.4 0.1 . 1 . . . . . . . . 4777 1 236 . 1 1 21 21 ASP H H 1 8.26 0.01 . 1 . . . . . . . . 4777 1 237 . 1 1 21 21 ASP HA H 1 4.93 0.01 . 1 . . . . . . . . 4777 1 238 . 1 1 21 21 ASP HB2 H 1 3.37 0.01 . 1 . . . . . . . . 4777 1 239 . 1 1 21 21 ASP HB3 H 1 2.74 0.01 . 1 . . . . . . . . 4777 1 240 . 1 1 21 21 ASP C C 13 177.8 0.1 . 1 . . . . . . . . 4777 1 241 . 1 1 21 21 ASP CA C 13 51.8 0.1 . 1 . . . . . . . . 4777 1 242 . 1 1 21 21 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 4777 1 243 . 1 1 21 21 ASP N N 15 119.7 0.1 . 1 . . . . . . . . 4777 1 244 . 1 1 22 22 GLY H H 1 8.16 0.01 . 1 . . . . . . . . 4777 1 245 . 1 1 22 22 GLY HA2 H 1 3.10 0.01 . 1 . . . . . . . . 4777 1 246 . 1 1 22 22 GLY HA3 H 1 4.27 0.01 . 1 . . . . . . . . 4777 1 247 . 1 1 22 22 GLY C C 13 173.3 0.1 . 1 . . . . . . . . 4777 1 248 . 1 1 22 22 GLY CA C 13 44.6 0.1 . 1 . . . . . . . . 4777 1 249 . 1 1 22 22 GLY N N 15 104.6 0.1 . 1 . . . . . . . . 4777 1 250 . 1 1 23 23 ASN H H 1 8.32 0.01 . 1 . . . . . . . . 4777 1 251 . 1 1 23 23 ASN HA H 1 5.04 0.01 . 1 . . . . . . . . 4777 1 252 . 1 1 23 23 ASN HB2 H 1 3.46 0.01 . 1 . . . . . . . . 4777 1 253 . 1 1 23 23 ASN HB3 H 1 2.93 0.01 . 1 . . . . . . . . 4777 1 254 . 1 1 23 23 ASN HD21 H 1 7.17 0.01 . 1 . . . . . . . . 4777 1 255 . 1 1 23 23 ASN HD22 H 1 7.79 0.01 . 1 . . . . . . . . 4777 1 256 . 1 1 23 23 ASN C C 13 174.0 0.1 . 1 . . . . . . . . 4777 1 257 . 1 1 23 23 ASN CA C 13 53.5 0.1 . 1 . . . . . . . . 4777 1 258 . 1 1 23 23 ASN CB C 13 39.6 0.1 . 1 . . . . . . . . 4777 1 259 . 1 1 23 23 ASN N N 15 117.6 0.1 . 1 . . . . . . . . 4777 1 260 . 1 1 23 23 ASN ND2 N 15 115.6 0.1 . 1 . . . . . . . . 4777 1 261 . 1 1 24 24 ASP H H 1 9.45 0.01 . 1 . . . . . . . . 4777 1 262 . 1 1 24 24 ASP HA H 1 5.34 0.01 . 1 . . . . . . . . 4777 1 263 . 1 1 24 24 ASP HB2 H 1 2.92 0.01 . 1 . . . . . . . . 4777 1 264 . 1 1 24 24 ASP HB3 H 1 2.71 0.01 . 1 . . . . . . . . 4777 1 265 . 1 1 24 24 ASP C C 13 174.9 0.1 . 1 . . . . . . . . 4777 1 266 . 1 1 24 24 ASP CA C 13 53.7 0.1 . 1 . . . . . . . . 4777 1 267 . 1 1 24 24 ASP CB C 13 42.4 0.1 . 1 . . . . . . . . 4777 1 268 . 1 1 24 24 ASP N N 15 123.9 0.1 . 1 . . . . . . . . 4777 1 269 . 1 1 25 25 GLY H H 1 8.01 0.01 . 1 . . . . . . . . 4777 1 270 . 1 1 25 25 GLY HA2 H 1 4.51 0.01 . 1 . . . . . . . . 4777 1 271 . 1 1 25 25 GLY HA3 H 1 4.20 0.01 . 1 . . . . . . . . 4777 1 272 . 1 1 25 25 GLY C C 13 173.3 0.1 . 1 . . . . . . . . 4777 1 273 . 1 1 25 25 GLY CA C 13 45.1 0.1 . 1 . . . . . . . . 4777 1 274 . 1 1 25 25 GLY N N 15 112.3 0.1 . 1 . . . . . . . . 4777 1 275 . 1 1 26 26 VAL H H 1 9.29 0.01 . 1 . . . . . . . . 4777 1 276 . 1 1 26 26 VAL HA H 1 3.16 0.01 . 1 . . . . . . . . 4777 1 277 . 1 1 26 26 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 4777 1 278 . 1 1 26 26 VAL HG11 H 1 -0.17 0.01 . 1 . . . . . . . . 4777 1 279 . 1 1 26 26 VAL HG12 H 1 -0.17 0.01 . 1 . . . . . . . . 4777 1 280 . 1 1 26 26 VAL HG13 H 1 -0.17 0.01 . 1 . . . . . . . . 4777 1 281 . 1 1 26 26 VAL HG21 H 1 1.02 0.01 . 1 . . . . . . . . 4777 1 282 . 1 1 26 26 VAL HG22 H 1 1.02 0.01 . 1 . . . . . . . . 4777 1 283 . 1 1 26 26 VAL HG23 H 1 1.02 0.01 . 1 . . . . . . . . 4777 1 284 . 1 1 26 26 VAL C C 13 174.9 0.1 . 1 . . . . . . . . 4777 1 285 . 1 1 26 26 VAL CA C 13 65.4 0.1 . 1 . . . . . . . . 4777 1 286 . 1 1 26 26 VAL CB C 13 31.4 0.1 . 1 . . . . . . . . 4777 1 287 . 1 1 26 26 VAL CG1 C 13 19.4 0.1 . 1 . . . . . . . . 4777 1 288 . 1 1 26 26 VAL CG2 C 13 21.4 0.1 . 1 . . . . . . . . 4777 1 289 . 1 1 26 26 VAL N N 15 130.9 0.1 . 1 . . . . . . . . 4777 1 290 . 1 1 27 27 GLY H H 1 8.45 0.01 . 1 . . . . . . . . 4777 1 291 . 1 1 27 27 GLY HA2 H 1 1.62 0.01 . 1 . . . . . . . . 4777 1 292 . 1 1 27 27 GLY HA3 H 1 1.16 0.01 . 1 . . . . . . . . 4777 1 293 . 1 1 27 27 GLY C C 13 175.9 0.1 . 9 . . . . . . . . 4777 1 294 . 1 1 27 27 GLY CA C 13 39.6 0.1 . 1 . . . . . . . . 4777 1 295 . 1 1 27 27 GLY N N 15 99.6 0.1 . 1 . . . . . . . . 4777 1 296 . 1 1 28 28 PRO HA H 1 4.23 0.01 . 1 . . . . . . . . 4777 1 297 . 1 1 28 28 PRO HB2 H 1 1.06 0.01 . 1 . . . . . . . . 4777 1 298 . 1 1 28 28 PRO HB3 H 1 0.79 0.01 . 1 . . . . . . . . 4777 1 299 . 1 1 28 28 PRO HG2 H 1 -0.04 0.01 . 1 . . . . . . . . 4777 1 300 . 1 1 28 28 PRO HG3 H 1 -0.69 0.01 . 1 . . . . . . . . 4777 1 301 . 1 1 28 28 PRO HD2 H 1 -2.19 0.01 . 1 . . . . . . . . 4777 1 302 . 1 1 28 28 PRO HD3 H 1 -0.76 0.01 . 1 . . . . . . . . 4777 1 303 . 1 1 28 28 PRO CA C 13 60.7 0.1 . 1 . . . . . . . . 4777 1 304 . 1 1 28 28 PRO CB C 13 30.7 0.1 . 1 . . . . . . . . 4777 1 305 . 1 1 28 28 PRO CG C 13 25.2 0.1 . 1 . . . . . . . . 4777 1 306 . 1 1 28 28 PRO CD C 13 47.0 0.1 . 1 . . . . . . . . 4777 1 307 . 1 1 29 29 HIS H H 1 10.52 0.01 . 1 . . . . . . . . 4777 1 308 . 1 1 29 29 HIS HA H 1 6.22 0.01 . 1 . . . . . . . . 4777 1 309 . 1 1 29 29 HIS HB2 H 1 4.05 0.01 . 1 . . . . . . . . 4777 1 310 . 1 1 29 29 HIS HB3 H 1 3.73 0.01 . 1 . . . . . . . . 4777 1 311 . 1 1 29 29 HIS HD2 H 1 7.62 0.01 . 1 . . . . . . . . 4777 1 312 . 1 1 29 29 HIS HE1 H 1 8.76 0.01 . 1 . . . . . . . . 4777 1 313 . 1 1 29 29 HIS C C 13 175.7 0.1 . 1 . . . . . . . . 4777 1 314 . 1 1 29 29 HIS CA C 13 57.5 0.1 . 1 . . . . . . . . 4777 1 315 . 1 1 29 29 HIS CB C 13 26.1 0.1 . 1 . . . . . . . . 4777 1 316 . 1 1 29 29 HIS CD2 C 13 120.9 0.1 . 1 . . . . . . . . 4777 1 317 . 1 1 29 29 HIS CE1 C 13 136.7 0.1 . 1 . . . . . . . . 4777 1 318 . 1 1 29 29 HIS N N 15 122.3 0.1 . 1 . . . . . . . . 4777 1 319 . 1 1 30 30 LEU H H 1 9.90 0.01 . 1 . . . . . . . . 4777 1 320 . 1 1 30 30 LEU HA H 1 4.51 0.01 . 1 . . . . . . . . 4777 1 321 . 1 1 30 30 LEU HB2 H 1 2.22 0.01 . 1 . . . . . . . . 4777 1 322 . 1 1 30 30 LEU HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4777 1 323 . 1 1 30 30 LEU HG H 1 4.25 0.01 . 1 . . . . . . . . 4777 1 324 . 1 1 30 30 LEU HD11 H 1 -0.70 0.01 . 1 . . . . . . . . 4777 1 325 . 1 1 30 30 LEU HD12 H 1 -0.70 0.01 . 1 . . . . . . . . 4777 1 326 . 1 1 30 30 LEU HD13 H 1 -0.70 0.01 . 1 . . . . . . . . 4777 1 327 . 1 1 30 30 LEU HD21 H 1 -1.07 0.01 . 1 . . . . . . . . 4777 1 328 . 1 1 30 30 LEU HD22 H 1 -1.07 0.01 . 1 . . . . . . . . 4777 1 329 . 1 1 30 30 LEU HD23 H 1 -1.07 0.01 . 1 . . . . . . . . 4777 1 330 . 1 1 30 30 LEU C C 13 176.0 0.1 . 1 . . . . . . . . 4777 1 331 . 1 1 30 30 LEU CA C 13 53.0 0.1 . 1 . . . . . . . . 4777 1 332 . 1 1 30 30 LEU CB C 13 43.6 0.1 . 1 . . . . . . . . 4777 1 333 . 1 1 30 30 LEU CG C 13 26.4 0.1 . 1 . . . . . . . . 4777 1 334 . 1 1 30 30 LEU CD1 C 13 23.9 0.1 . 1 . . . . . . . . 4777 1 335 . 1 1 30 30 LEU CD2 C 13 18.5 0.1 . 1 . . . . . . . . 4777 1 336 . 1 1 30 30 LEU N N 15 119.4 0.1 . 1 . . . . . . . . 4777 1 337 . 1 1 31 31 ASN H H 1 9.43 0.01 . 1 . . . . . . . . 4777 1 338 . 1 1 31 31 ASN HA H 1 4.46 0.01 . 1 . . . . . . . . 4777 1 339 . 1 1 31 31 ASN HB2 H 1 2.70 0.01 . 1 . . . . . . . . 4777 1 340 . 1 1 31 31 ASN HB3 H 1 2.70 0.01 . 1 . . . . . . . . 4777 1 341 . 1 1 31 31 ASN HD21 H 1 6.51 0.01 . 1 . . . . . . . . 4777 1 342 . 1 1 31 31 ASN HD22 H 1 8.13 0.01 . 1 . . . . . . . . 4777 1 343 . 1 1 31 31 ASN C C 13 176.2 0.1 . 1 . . . . . . . . 4777 1 344 . 1 1 31 31 ASN CA C 13 54.2 0.1 . 1 . . . . . . . . 4777 1 345 . 1 1 31 31 ASN CB C 13 34.8 0.1 . 1 . . . . . . . . 4777 1 346 . 1 1 31 31 ASN N N 15 117.8 0.1 . 1 . . . . . . . . 4777 1 347 . 1 1 31 31 ASN ND2 N 15 117.4 0.1 . 1 . . . . . . . . 4777 1 348 . 1 1 32 32 GLY H H 1 8.88 0.01 . 1 . . . . . . . . 4777 1 349 . 1 1 32 32 GLY HA2 H 1 3.81 0.01 . 1 . . . . . . . . 4777 1 350 . 1 1 32 32 GLY HA3 H 1 4.08 0.01 . 1 . . . . . . . . 4777 1 351 . 1 1 32 32 GLY C C 13 174.4 0.1 . 1 . . . . . . . . 4777 1 352 . 1 1 32 32 GLY CA C 13 45.6 0.1 . 1 . . . . . . . . 4777 1 353 . 1 1 32 32 GLY N N 15 114.0 0.1 . 1 . . . . . . . . 4777 1 354 . 1 1 33 33 VAL H H 1 7.40 0.01 . 1 . . . . . . . . 4777 1 355 . 1 1 33 33 VAL HA H 1 3.40 0.01 . 1 . . . . . . . . 4777 1 356 . 1 1 33 33 VAL HB H 1 1.39 0.01 . 1 . . . . . . . . 4777 1 357 . 1 1 33 33 VAL HG11 H 1 0.15 0.01 . 1 . . . . . . . . 4777 1 358 . 1 1 33 33 VAL HG12 H 1 0.15 0.01 . 1 . . . . . . . . 4777 1 359 . 1 1 33 33 VAL HG13 H 1 0.15 0.01 . 1 . . . . . . . . 4777 1 360 . 1 1 33 33 VAL HG21 H 1 0.11 0.01 . 1 . . . . . . . . 4777 1 361 . 1 1 33 33 VAL HG22 H 1 0.11 0.01 . 1 . . . . . . . . 4777 1 362 . 1 1 33 33 VAL HG23 H 1 0.11 0.01 . 1 . . . . . . . . 4777 1 363 . 1 1 33 33 VAL C C 13 174.2 0.1 . 1 . . . . . . . . 4777 1 364 . 1 1 33 33 VAL CA C 13 62.6 0.1 . 1 . . . . . . . . 4777 1 365 . 1 1 33 33 VAL CB C 13 30.7 0.1 . 1 . . . . . . . . 4777 1 366 . 1 1 33 33 VAL CG1 C 13 20.2 0.1 . 1 . . . . . . . . 4777 1 367 . 1 1 33 33 VAL CG2 C 13 23.0 0.1 . 1 . . . . . . . . 4777 1 368 . 1 1 33 33 VAL N N 15 117.9 0.1 . 1 . . . . . . . . 4777 1 369 . 1 1 34 34 VAL H H 1 8.09 0.01 . 1 . . . . . . . . 4777 1 370 . 1 1 34 34 VAL HA H 1 3.65 0.01 . 1 . . . . . . . . 4777 1 371 . 1 1 34 34 VAL HB H 1 1.90 0.01 . 1 . . . . . . . . 4777 1 372 . 1 1 34 34 VAL HG11 H 1 0.76 0.01 . 1 . . . . . . . . 4777 1 373 . 1 1 34 34 VAL HG12 H 1 0.76 0.01 . 1 . . . . . . . . 4777 1 374 . 1 1 34 34 VAL HG13 H 1 0.76 0.01 . 1 . . . . . . . . 4777 1 375 . 1 1 34 34 VAL HG21 H 1 0.43 0.01 . 1 . . . . . . . . 4777 1 376 . 1 1 34 34 VAL HG22 H 1 0.43 0.01 . 1 . . . . . . . . 4777 1 377 . 1 1 34 34 VAL HG23 H 1 0.43 0.01 . 1 . . . . . . . . 4777 1 378 . 1 1 34 34 VAL C C 13 177.3 0.1 . 1 . . . . . . . . 4777 1 379 . 1 1 34 34 VAL CA C 13 65.0 0.1 . 1 . . . . . . . . 4777 1 380 . 1 1 34 34 VAL CB C 13 28.3 0.1 . 1 . . . . . . . . 4777 1 381 . 1 1 34 34 VAL CG1 C 13 20.2 0.1 . 1 . . . . . . . . 4777 1 382 . 1 1 34 34 VAL CG2 C 13 20.8 0.1 . 1 . . . . . . . . 4777 1 383 . 1 1 34 34 VAL N N 15 120.7 0.1 . 1 . . . . . . . . 4777 1 384 . 1 1 35 35 GLY H H 1 8.84 0.01 . 1 . . . . . . . . 4777 1 385 . 1 1 35 35 GLY HA2 H 1 4.21 0.01 . 1 . . . . . . . . 4777 1 386 . 1 1 35 35 GLY HA3 H 1 3.21 0.01 . 1 . . . . . . . . 4777 1 387 . 1 1 35 35 GLY C C 13 172.6 0.1 . 1 . . . . . . . . 4777 1 388 . 1 1 35 35 GLY CA C 13 43.9 0.1 . 1 . . . . . . . . 4777 1 389 . 1 1 35 35 GLY N N 15 118.2 0.1 . 1 . . . . . . . . 4777 1 390 . 1 1 36 36 ARG H H 1 8.24 0.01 . 1 . . . . . . . . 4777 1 391 . 1 1 36 36 ARG HA H 1 4.22 0.01 . 1 . . . . . . . . 4777 1 392 . 1 1 36 36 ARG HB2 H 1 1.99 0.01 . 2 . . . . . . . . 4777 1 393 . 1 1 36 36 ARG HB3 H 1 1.94 0.01 . 2 . . . . . . . . 4777 1 394 . 1 1 36 36 ARG HG2 H 1 1.95 0.01 . 1 . . . . . . . . 4777 1 395 . 1 1 36 36 ARG HG3 H 1 1.76 0.01 . 1 . . . . . . . . 4777 1 396 . 1 1 36 36 ARG HD2 H 1 2.99 0.01 . 1 . . . . . . . . 4777 1 397 . 1 1 36 36 ARG HD3 H 1 3.12 0.01 . 1 . . . . . . . . 4777 1 398 . 1 1 36 36 ARG HE H 1 8.74 0.01 . 1 . . . . . . . . 4777 1 399 . 1 1 36 36 ARG HH21 H 1 5.73 0.01 . 1 . . . . . . . . 4777 1 400 . 1 1 36 36 ARG HH22 H 1 5.73 0.01 . 1 . . . . . . . . 4777 1 401 . 1 1 36 36 ARG C C 13 175.4 0.1 . 1 . . . . . . . . 4777 1 402 . 1 1 36 36 ARG CA C 13 55.6 0.1 . 1 . . . . . . . . 4777 1 403 . 1 1 36 36 ARG CB C 13 32.1 0.1 . 1 . . . . . . . . 4777 1 404 . 1 1 36 36 ARG CG C 13 26.2 0.1 . 1 . . . . . . . . 4777 1 405 . 1 1 36 36 ARG CD C 13 44.2 0.1 . 1 . . . . . . . . 4777 1 406 . 1 1 36 36 ARG N N 15 124.8 0.1 . 1 . . . . . . . . 4777 1 407 . 1 1 36 36 ARG NE N 15 88.4 0.1 . 1 . . . . . . . . 4777 1 408 . 1 1 36 36 ARG NH2 N 15 66.2 0.1 . 1 . . . . . . . . 4777 1 409 . 1 1 37 37 THR H H 1 8.12 0.01 . 1 . . . . . . . . 4777 1 410 . 1 1 37 37 THR HA H 1 4.43 0.01 . 1 . . . . . . . . 4777 1 411 . 1 1 37 37 THR HB H 1 3.72 0.01 . 1 . . . . . . . . 4777 1 412 . 1 1 37 37 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 4777 1 413 . 1 1 37 37 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 4777 1 414 . 1 1 37 37 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 4777 1 415 . 1 1 37 37 THR C C 13 174.7 0.1 . 1 . . . . . . . . 4777 1 416 . 1 1 37 37 THR CA C 13 63.0 0.1 . 1 . . . . . . . . 4777 1 417 . 1 1 37 37 THR CB C 13 69.5 0.1 . 1 . . . . . . . . 4777 1 418 . 1 1 37 37 THR CG2 C 13 21.1 0.1 . 1 . . . . . . . . 4777 1 419 . 1 1 37 37 THR N N 15 121.5 0.1 . 1 . . . . . . . . 4777 1 420 . 1 1 38 38 VAL H H 1 8.81 0.01 . 1 . . . . . . . . 4777 1 421 . 1 1 38 38 VAL HA H 1 3.13 0.01 . 1 . . . . . . . . 4777 1 422 . 1 1 38 38 VAL HB H 1 1.33 0.01 . 1 . . . . . . . . 4777 1 423 . 1 1 38 38 VAL HG11 H 1 0.64 0.01 . 1 . . . . . . . . 4777 1 424 . 1 1 38 38 VAL HG12 H 1 0.64 0.01 . 1 . . . . . . . . 4777 1 425 . 1 1 38 38 VAL HG13 H 1 0.64 0.01 . 1 . . . . . . . . 4777 1 426 . 1 1 38 38 VAL HG21 H 1 -0.95 0.01 . 1 . . . . . . . . 4777 1 427 . 1 1 38 38 VAL HG22 H 1 -0.95 0.01 . 1 . . . . . . . . 4777 1 428 . 1 1 38 38 VAL HG23 H 1 -0.95 0.01 . 1 . . . . . . . . 4777 1 429 . 1 1 38 38 VAL C C 13 176.6 0.1 . 1 . . . . . . . . 4777 1 430 . 1 1 38 38 VAL CA C 13 63.8 0.1 . 1 . . . . . . . . 4777 1 431 . 1 1 38 38 VAL CB C 13 29.3 0.1 . 1 . . . . . . . . 4777 1 432 . 1 1 38 38 VAL CG1 C 13 21.0 0.1 . 1 . . . . . . . . 4777 1 433 . 1 1 38 38 VAL CG2 C 13 18.3 0.1 . 1 . . . . . . . . 4777 1 434 . 1 1 38 38 VAL N N 15 130.8 0.1 . 1 . . . . . . . . 4777 1 435 . 1 1 39 39 ALA H H 1 8.76 0.01 . 1 . . . . . . . . 4777 1 436 . 1 1 39 39 ALA HA H 1 2.31 0.01 . 1 . . . . . . . . 4777 1 437 . 1 1 39 39 ALA HB1 H 1 0.63 0.01 . 1 . . . . . . . . 4777 1 438 . 1 1 39 39 ALA HB2 H 1 0.63 0.01 . 1 . . . . . . . . 4777 1 439 . 1 1 39 39 ALA HB3 H 1 0.63 0.01 . 1 . . . . . . . . 4777 1 440 . 1 1 39 39 ALA C C 13 177.0 0.1 . 1 . . . . . . . . 4777 1 441 . 1 1 39 39 ALA CA C 13 51.3 0.1 . 1 . . . . . . . . 4777 1 442 . 1 1 39 39 ALA CB C 13 16.1 0.1 . 1 . . . . . . . . 4777 1 443 . 1 1 39 39 ALA N N 15 125.7 0.1 . 1 . . . . . . . . 4777 1 444 . 1 1 40 40 GLY H H 1 7.46 0.01 . 1 . . . . . . . . 4777 1 445 . 1 1 40 40 GLY HA2 H 1 4.13 0.01 . 1 . . . . . . . . 4777 1 446 . 1 1 40 40 GLY HA3 H 1 3.34 0.01 . 1 . . . . . . . . 4777 1 447 . 1 1 40 40 GLY C C 13 174.8 0.1 . 1 . . . . . . . . 4777 1 448 . 1 1 40 40 GLY CA C 13 44.8 0.1 . 1 . . . . . . . . 4777 1 449 . 1 1 40 40 GLY N N 15 102.0 0.1 . 1 . . . . . . . . 4777 1 450 . 1 1 41 41 VAL H H 1 7.76 0.01 . 1 . . . . . . . . 4777 1 451 . 1 1 41 41 VAL HA H 1 4.00 0.01 . 1 . . . . . . . . 4777 1 452 . 1 1 41 41 VAL HB H 1 2.24 0.01 . 1 . . . . . . . . 4777 1 453 . 1 1 41 41 VAL HG11 H 1 1.07 0.01 . 1 . . . . . . . . 4777 1 454 . 1 1 41 41 VAL HG12 H 1 1.07 0.01 . 1 . . . . . . . . 4777 1 455 . 1 1 41 41 VAL HG13 H 1 1.07 0.01 . 1 . . . . . . . . 4777 1 456 . 1 1 41 41 VAL HG21 H 1 0.54 0.01 . 1 . . . . . . . . 4777 1 457 . 1 1 41 41 VAL HG22 H 1 0.54 0.01 . 1 . . . . . . . . 4777 1 458 . 1 1 41 41 VAL HG23 H 1 0.54 0.01 . 1 . . . . . . . . 4777 1 459 . 1 1 41 41 VAL C C 13 175.9 0.1 . 1 . . . . . . . . 4777 1 460 . 1 1 41 41 VAL CA C 13 62.6 0.1 . 1 . . . . . . . . 4777 1 461 . 1 1 41 41 VAL CB C 13 29.7 0.1 . 1 . . . . . . . . 4777 1 462 . 1 1 41 41 VAL CG1 C 13 21.3 0.1 . 1 . . . . . . . . 4777 1 463 . 1 1 41 41 VAL CG2 C 13 20.5 0.1 . 1 . . . . . . . . 4777 1 464 . 1 1 41 41 VAL N N 15 121.0 0.1 . 1 . . . . . . . . 4777 1 465 . 1 1 42 42 ASP H H 1 8.65 0.01 . 1 . . . . . . . . 4777 1 466 . 1 1 42 42 ASP HA H 1 4.43 0.01 . 1 . . . . . . . . 4777 1 467 . 1 1 42 42 ASP HB2 H 1 2.66 0.01 . 1 . . . . . . . . 4777 1 468 . 1 1 42 42 ASP HB3 H 1 2.66 0.01 . 1 . . . . . . . . 4777 1 469 . 1 1 42 42 ASP C C 13 177.3 0.1 . 1 . . . . . . . . 4777 1 470 . 1 1 42 42 ASP CA C 13 55.4 0.1 . 1 . . . . . . . . 4777 1 471 . 1 1 42 42 ASP CB C 13 40.5 0.1 . 1 . . . . . . . . 4777 1 472 . 1 1 42 42 ASP N N 15 130.2 0.1 . 1 . . . . . . . . 4777 1 473 . 1 1 43 43 GLY H H 1 8.68 0.01 . 1 . . . . . . . . 4777 1 474 . 1 1 43 43 GLY HA2 H 1 3.63 0.01 . 1 . . . . . . . . 4777 1 475 . 1 1 43 43 GLY HA3 H 1 4.14 0.01 . 1 . . . . . . . . 4777 1 476 . 1 1 43 43 GLY C C 13 173.3 0.1 . 1 . . . . . . . . 4777 1 477 . 1 1 43 43 GLY CA C 13 44.8 0.1 . 1 . . . . . . . . 4777 1 478 . 1 1 43 43 GLY N N 15 112.0 0.1 . 1 . . . . . . . . 4777 1 479 . 1 1 44 44 PHE H H 1 7.33 0.01 . 1 . . . . . . . . 4777 1 480 . 1 1 44 44 PHE HA H 1 3.91 0.01 . 1 . . . . . . . . 4777 1 481 . 1 1 44 44 PHE HB2 H 1 2.22 0.01 . 1 . . . . . . . . 4777 1 482 . 1 1 44 44 PHE HB3 H 1 2.32 0.01 . 1 . . . . . . . . 4777 1 483 . 1 1 44 44 PHE HD1 H 1 6.65 0.01 . 1 . . . . . . . . 4777 1 484 . 1 1 44 44 PHE HD2 H 1 6.65 0.01 . 1 . . . . . . . . 4777 1 485 . 1 1 44 44 PHE HE1 H 1 6.32 0.01 . 1 . . . . . . . . 4777 1 486 . 1 1 44 44 PHE HE2 H 1 6.32 0.01 . 1 . . . . . . . . 4777 1 487 . 1 1 44 44 PHE HZ H 1 5.47 0.01 . 1 . . . . . . . . 4777 1 488 . 1 1 44 44 PHE C C 13 173.9 0.1 . 1 . . . . . . . . 4777 1 489 . 1 1 44 44 PHE CA C 13 57.1 0.1 . 1 . . . . . . . . 4777 1 490 . 1 1 44 44 PHE CB C 13 38.6 0.1 . 1 . . . . . . . . 4777 1 491 . 1 1 44 44 PHE CZ C 13 127.4 0.1 . 1 . . . . . . . . 4777 1 492 . 1 1 44 44 PHE N N 15 120.7 0.1 . 1 . . . . . . . . 4777 1 493 . 1 1 45 45 ASN H H 1 6.89 0.01 . 1 . . . . . . . . 4777 1 494 . 1 1 45 45 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 4777 1 495 . 1 1 45 45 ASN HB2 H 1 2.06 0.01 . 1 . . . . . . . . 4777 1 496 . 1 1 45 45 ASN HB3 H 1 1.99 0.01 . 1 . . . . . . . . 4777 1 497 . 1 1 45 45 ASN HD21 H 1 6.48 0.01 . 1 . . . . . . . . 4777 1 498 . 1 1 45 45 ASN HD22 H 1 7.04 0.01 . 1 . . . . . . . . 4777 1 499 . 1 1 45 45 ASN C C 13 172.5 0.1 . 1 . . . . . . . . 4777 1 500 . 1 1 45 45 ASN CA C 13 50.8 0.1 . 1 . . . . . . . . 4777 1 501 . 1 1 45 45 ASN CB C 13 35.7 0.1 . 1 . . . . . . . . 4777 1 502 . 1 1 45 45 ASN N N 15 125.8 0.1 . 1 . . . . . . . . 4777 1 503 . 1 1 45 45 ASN ND2 N 15 110.8 0.1 . 1 . . . . . . . . 4777 1 504 . 1 1 46 46 TYR H H 1 7.56 0.01 . 1 . . . . . . . . 4777 1 505 . 1 1 46 46 TYR HA H 1 4.14 0.01 . 1 . . . . . . . . 4777 1 506 . 1 1 46 46 TYR HB2 H 1 2.44 0.01 . 1 . . . . . . . . 4777 1 507 . 1 1 46 46 TYR HB3 H 1 3.07 0.01 . 1 . . . . . . . . 4777 1 508 . 1 1 46 46 TYR HD1 H 1 6.97 0.01 . 1 . . . . . . . . 4777 1 509 . 1 1 46 46 TYR HD2 H 1 7.19 0.01 . 1 . . . . . . . . 4777 1 510 . 1 1 46 46 TYR HE1 H 1 5.42 0.01 . 1 . . . . . . . . 4777 1 511 . 1 1 46 46 TYR HE2 H 1 7.07 0.01 . 1 . . . . . . . . 4777 1 512 . 1 1 46 46 TYR HH H 1 9.34 0.01 . 1 . . . . . . . . 4777 1 513 . 1 1 46 46 TYR C C 13 176.7 0.1 . 1 . . . . . . . . 4777 1 514 . 1 1 46 46 TYR CA C 13 58.0 0.1 . 1 . . . . . . . . 4777 1 515 . 1 1 46 46 TYR CB C 13 40.3 0.1 . 1 . . . . . . . . 4777 1 516 . 1 1 46 46 TYR CD1 C 13 131.2 0.1 . 1 . . . . . . . . 4777 1 517 . 1 1 46 46 TYR CE1 C 13 115.7 0.1 . 1 . . . . . . . . 4777 1 518 . 1 1 46 46 TYR CE2 C 13 119.4 0.1 . 1 . . . . . . . . 4777 1 519 . 1 1 46 46 TYR N N 15 123.6 0.1 . 1 . . . . . . . . 4777 1 520 . 1 1 47 47 SER H H 1 10.08 0.01 . 1 . . . . . . . . 4777 1 521 . 1 1 47 47 SER HA H 1 4.22 0.01 . 1 . . . . . . . . 4777 1 522 . 1 1 47 47 SER HB2 H 1 4.25 0.01 . 1 . . . . . . . . 4777 1 523 . 1 1 47 47 SER HB3 H 1 3.89 0.01 . 1 . . . . . . . . 4777 1 524 . 1 1 47 47 SER C C 13 174.1 0.1 . 1 . . . . . . . . 4777 1 525 . 1 1 47 47 SER CA C 13 57.8 0.1 . 1 . . . . . . . . 4777 1 526 . 1 1 47 47 SER CB C 13 63.3 0.1 . 1 . . . . . . . . 4777 1 527 . 1 1 47 47 SER N N 15 119.0 0.1 . 1 . . . . . . . . 4777 1 528 . 1 1 48 48 ASP H H 1 9.21 0.01 . 1 . . . . . . . . 4777 1 529 . 1 1 48 48 ASP HA H 1 4.61 0.01 . 1 . . . . . . . . 4777 1 530 . 1 1 48 48 ASP HB2 H 1 2.73 0.01 . 1 . . . . . . . . 4777 1 531 . 1 1 48 48 ASP HB3 H 1 2.85 0.01 . 1 . . . . . . . . 4777 1 532 . 1 1 48 48 ASP C C 13 177.6 0.1 . 1 . . . . . . . . 4777 1 533 . 1 1 48 48 ASP CA C 13 58.0 0.1 . 1 . . . . . . . . 4777 1 534 . 1 1 48 48 ASP CB C 13 36.7 0.1 . 1 . . . . . . . . 4777 1 535 . 1 1 48 48 ASP N N 15 122.2 0.1 . 1 . . . . . . . . 4777 1 536 . 1 1 49 49 PRO HA H 1 4.50 0.01 . 1 . . . . . . . . 4777 1 537 . 1 1 49 49 PRO HB2 H 1 1.84 0.01 . 1 . . . . . . . . 4777 1 538 . 1 1 49 49 PRO HB3 H 1 2.68 0.01 . 1 . . . . . . . . 4777 1 539 . 1 1 49 49 PRO HG2 H 1 2.31 0.01 . 1 . . . . . . . . 4777 1 540 . 1 1 49 49 PRO HG3 H 1 2.23 0.01 . 1 . . . . . . . . 4777 1 541 . 1 1 49 49 PRO HD2 H 1 4.01 0.01 . 1 . . . . . . . . 4777 1 542 . 1 1 49 49 PRO HD3 H 1 3.81 0.01 . 1 . . . . . . . . 4777 1 543 . 1 1 49 49 PRO C C 13 179.8 0.1 . 1 . . . . . . . . 4777 1 544 . 1 1 49 49 PRO CA C 13 65.0 0.1 . 1 . . . . . . . . 4777 1 545 . 1 1 49 49 PRO CB C 13 32.0 0.1 . 1 . . . . . . . . 4777 1 546 . 1 1 49 49 PRO CG C 13 28.5 0.1 . 1 . . . . . . . . 4777 1 547 . 1 1 49 49 PRO CD C 13 49.9 0.1 . 1 . . . . . . . . 4777 1 548 . 1 1 50 50 MET H H 1 8.08 0.01 . 1 . . . . . . . . 4777 1 549 . 1 1 50 50 MET HA H 1 4.71 0.01 . 1 . . . . . . . . 4777 1 550 . 1 1 50 50 MET HB2 H 1 2.60 0.01 . 1 . . . . . . . . 4777 1 551 . 1 1 50 50 MET HB3 H 1 2.50 0.01 . 1 . . . . . . . . 4777 1 552 . 1 1 50 50 MET HG2 H 1 2.80 0.01 . 1 . . . . . . . . 4777 1 553 . 1 1 50 50 MET HG3 H 1 2.66 0.01 . 1 . . . . . . . . 4777 1 554 . 1 1 50 50 MET HE1 H 1 3.93 0.01 . 1 . . . . . . . . 4777 1 555 . 1 1 50 50 MET HE2 H 1 3.93 0.01 . 1 . . . . . . . . 4777 1 556 . 1 1 50 50 MET HE3 H 1 3.93 0.01 . 1 . . . . . . . . 4777 1 557 . 1 1 50 50 MET C C 13 178.3 0.1 . 1 . . . . . . . . 4777 1 558 . 1 1 50 50 MET CA C 13 57.8 0.1 . 1 . . . . . . . . 4777 1 559 . 1 1 50 50 MET CB C 13 30.7 0.1 . 1 . . . . . . . . 4777 1 560 . 1 1 50 50 MET CG C 13 33.3 0.1 . 1 . . . . . . . . 4777 1 561 . 1 1 50 50 MET CE C 13 19.4 0.1 . 1 . . . . . . . . 4777 1 562 . 1 1 50 50 MET N N 15 119.3 0.1 . 1 . . . . . . . . 4777 1 563 . 1 1 51 51 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 4777 1 564 . 1 1 51 51 LYS HA H 1 3.65 0.01 . 1 . . . . . . . . 4777 1 565 . 1 1 51 51 LYS HB2 H 1 1.96 0.01 . 2 . . . . . . . . 4777 1 566 . 1 1 51 51 LYS HB3 H 1 1.92 0.01 . 2 . . . . . . . . 4777 1 567 . 1 1 51 51 LYS HG2 H 1 1.40 0.01 . 1 . . . . . . . . 4777 1 568 . 1 1 51 51 LYS HG3 H 1 1.63 0.01 . 1 . . . . . . . . 4777 1 569 . 1 1 51 51 LYS HD2 H 1 1.74 0.01 . 1 . . . . . . . . 4777 1 570 . 1 1 51 51 LYS HD3 H 1 1.74 0.01 . 1 . . . . . . . . 4777 1 571 . 1 1 51 51 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4777 1 572 . 1 1 51 51 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4777 1 573 . 1 1 51 51 LYS C C 13 177.8 0.1 . 1 . . . . . . . . 4777 1 574 . 1 1 51 51 LYS CA C 13 58.7 0.1 . 1 . . . . . . . . 4777 1 575 . 1 1 51 51 LYS CB C 13 31.7 0.1 . 1 . . . . . . . . 4777 1 576 . 1 1 51 51 LYS CG C 13 25.0 0.1 . 1 . . . . . . . . 4777 1 577 . 1 1 51 51 LYS CD C 13 28.8 0.1 . 1 . . . . . . . . 4777 1 578 . 1 1 51 51 LYS CE C 13 41.3 0.1 . 1 . . . . . . . . 4777 1 579 . 1 1 51 51 LYS N N 15 118.3 0.1 . 1 . . . . . . . . 4777 1 580 . 1 1 52 52 ALA H H 1 7.74 0.01 . 1 . . . . . . . . 4777 1 581 . 1 1 52 52 ALA HA H 1 4.37 0.01 . 1 . . . . . . . . 4777 1 582 . 1 1 52 52 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 4777 1 583 . 1 1 52 52 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 4777 1 584 . 1 1 52 52 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 4777 1 585 . 1 1 52 52 ALA C C 13 177.9 0.1 . 1 . . . . . . . . 4777 1 586 . 1 1 52 52 ALA CA C 13 51.5 0.1 . 1 . . . . . . . . 4777 1 587 . 1 1 52 52 ALA CB C 13 18.5 0.1 . 1 . . . . . . . . 4777 1 588 . 1 1 52 52 ALA N N 15 118.3 0.1 . 1 . . . . . . . . 4777 1 589 . 1 1 53 53 HIS H H 1 7.61 0.01 . 1 . . . . . . . . 4777 1 590 . 1 1 53 53 HIS HA H 1 4.29 0.01 . 1 . . . . . . . . 4777 1 591 . 1 1 53 53 HIS HB2 H 1 3.60 0.01 . 1 . . . . . . . . 4777 1 592 . 1 1 53 53 HIS HB3 H 1 3.42 0.01 . 1 . . . . . . . . 4777 1 593 . 1 1 53 53 HIS HD2 H 1 7.41 0.01 . 1 . . . . . . . . 4777 1 594 . 1 1 53 53 HIS HE1 H 1 8.78 0.01 . 1 . . . . . . . . 4777 1 595 . 1 1 53 53 HIS C C 13 176.6 0.1 . 1 . . . . . . . . 4777 1 596 . 1 1 53 53 HIS CA C 13 59.0 0.1 . 1 . . . . . . . . 4777 1 597 . 1 1 53 53 HIS CB C 13 28.5 0.1 . 1 . . . . . . . . 4777 1 598 . 1 1 53 53 HIS CD2 C 13 119.7 0.1 . 1 . . . . . . . . 4777 1 599 . 1 1 53 53 HIS CE1 C 13 136.9 0.1 . 1 . . . . . . . . 4777 1 600 . 1 1 53 53 HIS N N 15 119.1 0.1 . 1 . . . . . . . . 4777 1 601 . 1 1 54 54 GLY H H 1 8.58 0.01 . 1 . . . . . . . . 4777 1 602 . 1 1 54 54 GLY HA2 H 1 3.93 0.01 . 1 . . . . . . . . 4777 1 603 . 1 1 54 54 GLY HA3 H 1 4.17 0.01 . 1 . . . . . . . . 4777 1 604 . 1 1 54 54 GLY C C 13 174.3 0.1 . 1 . . . . . . . . 4777 1 605 . 1 1 54 54 GLY CA C 13 43.4 0.1 . 1 . . . . . . . . 4777 1 606 . 1 1 54 54 GLY N N 15 105.3 0.1 . 1 . . . . . . . . 4777 1 607 . 1 1 55 55 GLY H H 1 8.32 0.01 . 1 . . . . . . . . 4777 1 608 . 1 1 55 55 GLY HA2 H 1 4.02 0.01 . 1 . . . . . . . . 4777 1 609 . 1 1 55 55 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 4777 1 610 . 1 1 55 55 GLY C C 13 172.2 0.1 . 1 . . . . . . . . 4777 1 611 . 1 1 55 55 GLY CA C 13 44.6 0.1 . 1 . . . . . . . . 4777 1 612 . 1 1 55 55 GLY N N 15 105.6 0.1 . 1 . . . . . . . . 4777 1 613 . 1 1 56 56 ASP H H 1 8.15 0.01 . 1 . . . . . . . . 4777 1 614 . 1 1 56 56 ASP HA H 1 5.06 0.01 . 1 . . . . . . . . 4777 1 615 . 1 1 56 56 ASP HB2 H 1 2.20 0.01 . 1 . . . . . . . . 4777 1 616 . 1 1 56 56 ASP HB3 H 1 2.09 0.01 . 1 . . . . . . . . 4777 1 617 . 1 1 56 56 ASP C C 13 177.3 0.1 . 1 . . . . . . . . 4777 1 618 . 1 1 56 56 ASP CA C 13 51.8 0.1 . 1 . . . . . . . . 4777 1 619 . 1 1 56 56 ASP CB C 13 43.2 0.1 . 1 . . . . . . . . 4777 1 620 . 1 1 56 56 ASP N N 15 117.3 0.1 . 1 . . . . . . . . 4777 1 621 . 1 1 57 57 TRP H H 1 8.99 0.01 . 1 . . . . . . . . 4777 1 622 . 1 1 57 57 TRP HA H 1 5.11 0.01 . 1 . . . . . . . . 4777 1 623 . 1 1 57 57 TRP HB2 H 1 3.51 0.01 . 1 . . . . . . . . 4777 1 624 . 1 1 57 57 TRP HB3 H 1 2.77 0.01 . 1 . . . . . . . . 4777 1 625 . 1 1 57 57 TRP HD1 H 1 6.67 0.01 . 1 . . . . . . . . 4777 1 626 . 1 1 57 57 TRP HE1 H 1 10.95 0.01 . 1 . . . . . . . . 4777 1 627 . 1 1 57 57 TRP HE3 H 1 7.22 0.01 . 1 . . . . . . . . 4777 1 628 . 1 1 57 57 TRP HZ2 H 1 7.84 0.01 . 1 . . . . . . . . 4777 1 629 . 1 1 57 57 TRP HZ3 H 1 7.11 0.01 . 1 . . . . . . . . 4777 1 630 . 1 1 57 57 TRP HH2 H 1 6.61 0.01 . 1 . . . . . . . . 4777 1 631 . 1 1 57 57 TRP C C 13 177.3 0.1 . 1 . . . . . . . . 4777 1 632 . 1 1 57 57 TRP CA C 13 53.9 0.1 . 1 . . . . . . . . 4777 1 633 . 1 1 57 57 TRP CB C 13 26.6 0.1 . 1 . . . . . . . . 4777 1 634 . 1 1 57 57 TRP CD1 C 13 125.9 0.1 . 1 . . . . . . . . 4777 1 635 . 1 1 57 57 TRP CE3 C 13 119.7 0.1 . 9 . . . . . . . . 4777 1 636 . 1 1 57 57 TRP CZ2 C 13 115.0 0.1 . 1 . . . . . . . . 4777 1 637 . 1 1 57 57 TRP CZ3 C 13 119.9 0.1 . 9 . . . . . . . . 4777 1 638 . 1 1 57 57 TRP CH2 C 13 122.6 0.1 . 1 . . . . . . . . 4777 1 639 . 1 1 57 57 TRP N N 15 122.6 0.1 . 1 . . . . . . . . 4777 1 640 . 1 1 57 57 TRP NE1 N 15 129.7 0.1 . 1 . . . . . . . . 4777 1 641 . 1 1 58 58 THR H H 1 7.71 0.01 . 1 . . . . . . . . 4777 1 642 . 1 1 58 58 THR HA H 1 4.60 0.01 . 1 . . . . . . . . 4777 1 643 . 1 1 58 58 THR HB H 1 4.77 0.01 . 1 . . . . . . . . 4777 1 644 . 1 1 58 58 THR HG21 H 1 1.35 0.01 . 1 . . . . . . . . 4777 1 645 . 1 1 58 58 THR HG22 H 1 1.35 0.01 . 1 . . . . . . . . 4777 1 646 . 1 1 58 58 THR HG23 H 1 1.35 0.01 . 1 . . . . . . . . 4777 1 647 . 1 1 58 58 THR C C 13 173.3 0.1 . 1 . . . . . . . . 4777 1 648 . 1 1 58 58 THR CA C 13 59.7 0.1 . 1 . . . . . . . . 4777 1 649 . 1 1 58 58 THR CB C 13 67.4 0.1 . 1 . . . . . . . . 4777 1 650 . 1 1 58 58 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 4777 1 651 . 1 1 58 58 THR N N 15 115.6 0.1 . 1 . . . . . . . . 4777 1 652 . 1 1 59 59 PRO HA H 1 3.92 0.01 . 1 . . . . . . . . 4777 1 653 . 1 1 59 59 PRO HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4777 1 654 . 1 1 59 59 PRO HB3 H 1 2.23 0.01 . 1 . . . . . . . . 4777 1 655 . 1 1 59 59 PRO HG2 H 1 2.19 0.01 . 1 . . . . . . . . 4777 1 656 . 1 1 59 59 PRO HG3 H 1 1.57 0.01 . 1 . . . . . . . . 4777 1 657 . 1 1 59 59 PRO HD2 H 1 3.83 0.01 . 1 . . . . . . . . 4777 1 658 . 1 1 59 59 PRO HD3 H 1 3.71 0.01 . 1 . . . . . . . . 4777 1 659 . 1 1 59 59 PRO C C 13 177.9 0.1 . 1 . . . . . . . . 4777 1 660 . 1 1 59 59 PRO CA C 13 66.4 0.1 . 1 . . . . . . . . 4777 1 661 . 1 1 59 59 PRO CB C 13 30.9 0.1 . 1 . . . . . . . . 4777 1 662 . 1 1 59 59 PRO CG C 13 27.8 0.1 . 1 . . . . . . . . 4777 1 663 . 1 1 59 59 PRO CD C 13 49.1 0.1 . 1 . . . . . . . . 4777 1 664 . 1 1 60 60 GLU H H 1 8.70 0.01 . 1 . . . . . . . . 4777 1 665 . 1 1 60 60 GLU HA H 1 3.97 0.01 . 1 . . . . . . . . 4777 1 666 . 1 1 60 60 GLU HB2 H 1 1.98 0.01 . 1 . . . . . . . . 4777 1 667 . 1 1 60 60 GLU HB3 H 1 2.11 0.01 . 1 . . . . . . . . 4777 1 668 . 1 1 60 60 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . 4777 1 669 . 1 1 60 60 GLU HG3 H 1 2.29 0.01 . 1 . . . . . . . . 4777 1 670 . 1 1 60 60 GLU C C 13 178.9 0.1 . 1 . . . . . . . . 4777 1 671 . 1 1 60 60 GLU CA C 13 59.7 0.1 . 1 . . . . . . . . 4777 1 672 . 1 1 60 60 GLU CB C 13 28.3 0.1 . 1 . . . . . . . . 4777 1 673 . 1 1 60 60 GLU CG C 13 36.1 0.1 . 1 . . . . . . . . 4777 1 674 . 1 1 60 60 GLU N N 15 115.8 0.1 . 1 . . . . . . . . 4777 1 675 . 1 1 61 61 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 4777 1 676 . 1 1 61 61 ALA HA H 1 4.59 0.01 . 1 . . . . . . . . 4777 1 677 . 1 1 61 61 ALA HB1 H 1 1.93 0.01 . 1 . . . . . . . . 4777 1 678 . 1 1 61 61 ALA HB2 H 1 1.93 0.01 . 1 . . . . . . . . 4777 1 679 . 1 1 61 61 ALA HB3 H 1 1.93 0.01 . 1 . . . . . . . . 4777 1 680 . 1 1 61 61 ALA C C 13 182.9 0.1 . 1 . . . . . . . . 4777 1 681 . 1 1 61 61 ALA CA C 13 54.7 0.1 . 1 . . . . . . . . 4777 1 682 . 1 1 61 61 ALA CB C 13 18.5 0.1 . 1 . . . . . . . . 4777 1 683 . 1 1 61 61 ALA N N 15 124.5 0.1 . 1 . . . . . . . . 4777 1 684 . 1 1 62 62 LEU H H 1 9.07 0.01 . 1 . . . . . . . . 4777 1 685 . 1 1 62 62 LEU HA H 1 4.00 0.01 . 1 . . . . . . . . 4777 1 686 . 1 1 62 62 LEU HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4777 1 687 . 1 1 62 62 LEU HB3 H 1 0.55 0.01 . 1 . . . . . . . . 4777 1 688 . 1 1 62 62 LEU HG H 1 1.51 0.01 . 1 . . . . . . . . 4777 1 689 . 1 1 62 62 LEU HD11 H 1 0.24 0.01 . 1 . . . . . . . . 4777 1 690 . 1 1 62 62 LEU HD12 H 1 0.24 0.01 . 1 . . . . . . . . 4777 1 691 . 1 1 62 62 LEU HD13 H 1 0.24 0.01 . 1 . . . . . . . . 4777 1 692 . 1 1 62 62 LEU HD21 H 1 -0.54 0.01 . 1 . . . . . . . . 4777 1 693 . 1 1 62 62 LEU HD22 H 1 -0.54 0.01 . 1 . . . . . . . . 4777 1 694 . 1 1 62 62 LEU HD23 H 1 -0.54 0.01 . 1 . . . . . . . . 4777 1 695 . 1 1 62 62 LEU C C 13 178.3 0.1 . 1 . . . . . . . . 4777 1 696 . 1 1 62 62 LEU CA C 13 57.3 0.1 . 1 . . . . . . . . 4777 1 697 . 1 1 62 62 LEU CB C 13 41.7 0.1 . 1 . . . . . . . . 4777 1 698 . 1 1 62 62 LEU CG C 13 26.3 0.1 . 1 . . . . . . . . 4777 1 699 . 1 1 62 62 LEU CD1 C 13 26.1 0.1 . 1 . . . . . . . . 4777 1 700 . 1 1 62 62 LEU CD2 C 13 22.5 0.1 . 1 . . . . . . . . 4777 1 701 . 1 1 62 62 LEU N N 15 120.5 0.1 . 1 . . . . . . . . 4777 1 702 . 1 1 63 63 GLN H H 1 8.65 0.01 . 1 . . . . . . . . 4777 1 703 . 1 1 63 63 GLN HA H 1 3.39 0.01 . 1 . . . . . . . . 4777 1 704 . 1 1 63 63 GLN HB2 H 1 2.17 0.01 . 1 . . . . . . . . 4777 1 705 . 1 1 63 63 GLN HB3 H 1 2.17 0.01 . 1 . . . . . . . . 4777 1 706 . 1 1 63 63 GLN HG2 H 1 2.54 0.01 . 1 . . . . . . . . 4777 1 707 . 1 1 63 63 GLN HG3 H 1 2.54 0.01 . 1 . . . . . . . . 4777 1 708 . 1 1 63 63 GLN HE21 H 1 7.52 0.01 . 2 . . . . . . . . 4777 1 709 . 1 1 63 63 GLN HE22 H 1 5.79 0.01 . 2 . . . . . . . . 4777 1 710 . 1 1 63 63 GLN C C 13 178.2 0.1 . 1 . . . . . . . . 4777 1 711 . 1 1 63 63 GLN CA C 13 59.9 0.1 . 1 . . . . . . . . 4777 1 712 . 1 1 63 63 GLN CB C 13 26.6 0.1 . 1 . . . . . . . . 4777 1 713 . 1 1 63 63 GLN CG C 13 32.4 0.1 . 1 . . . . . . . . 4777 1 714 . 1 1 63 63 GLN N N 15 120.2 0.1 . 1 . . . . . . . . 4777 1 715 . 1 1 63 63 GLN NE2 N 15 106.3 0.1 . 1 . . . . . . . . 4777 1 716 . 1 1 64 64 GLU H H 1 7.71 0.01 . 1 . . . . . . . . 4777 1 717 . 1 1 64 64 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 4777 1 718 . 1 1 64 64 GLU HB2 H 1 2.47 0.01 . 1 . . . . . . . . 4777 1 719 . 1 1 64 64 GLU HB3 H 1 2.39 0.01 . 1 . . . . . . . . 4777 1 720 . 1 1 64 64 GLU HG2 H 1 2.56 0.01 . 1 . . . . . . . . 4777 1 721 . 1 1 64 64 GLU HG3 H 1 2.66 0.01 . 1 . . . . . . . . 4777 1 722 . 1 1 64 64 GLU C C 13 179.4 0.1 . 1 . . . . . . . . 4777 1 723 . 1 1 64 64 GLU CA C 13 59.0 0.1 . 1 . . . . . . . . 4777 1 724 . 1 1 64 64 GLU CB C 13 29.7 0.1 . 1 . . . . . . . . 4777 1 725 . 1 1 64 64 GLU CG C 13 35.6 0.1 . 1 . . . . . . . . 4777 1 726 . 1 1 64 64 GLU N N 15 118.5 0.1 . 1 . . . . . . . . 4777 1 727 . 1 1 65 65 PHE H H 1 8.66 0.01 . 1 . . . . . . . . 4777 1 728 . 1 1 65 65 PHE HA H 1 5.14 0.01 . 1 . . . . . . . . 4777 1 729 . 1 1 65 65 PHE HB2 H 1 4.56 0.01 . 1 . . . . . . . . 4777 1 730 . 1 1 65 65 PHE HB3 H 1 3.46 0.01 . 1 . . . . . . . . 4777 1 731 . 1 1 65 65 PHE HD1 H 1 8.02 0.01 . 1 . . . . . . . . 4777 1 732 . 1 1 65 65 PHE HD2 H 1 8.02 0.01 . 1 . . . . . . . . 4777 1 733 . 1 1 65 65 PHE HE1 H 1 11.64 0.01 . 1 . . . . . . . . 4777 1 734 . 1 1 65 65 PHE HE2 H 1 11.64 0.01 . 1 . . . . . . . . 4777 1 735 . 1 1 65 65 PHE HZ H 1 16.51 0.01 . 1 . . . . . . . . 4777 1 736 . 1 1 65 65 PHE C C 13 176.3 0.1 . 1 . . . . . . . . 4777 1 737 . 1 1 65 65 PHE CA C 13 60.7 0.1 . 1 . . . . . . . . 4777 1 738 . 1 1 65 65 PHE CB C 13 41.5 0.1 . 1 . . . . . . . . 4777 1 739 . 1 1 65 65 PHE CD1 C 13 133.9 0.1 . 1 . . . . . . . . 4777 1 740 . 1 1 65 65 PHE CD2 C 13 133.9 0.1 . 1 . . . . . . . . 4777 1 741 . 1 1 65 65 PHE CE1 C 13 134.5 0.1 . 9 . . . . . . . . 4777 1 742 . 1 1 65 65 PHE CE2 C 13 134.5 0.1 . 9 . . . . . . . . 4777 1 743 . 1 1 65 65 PHE N N 15 119.0 0.1 . 1 . . . . . . . . 4777 1 744 . 1 1 66 66 LEU H H 1 8.61 0.01 . 1 . . . . . . . . 4777 1 745 . 1 1 66 66 LEU HA H 1 3.58 0.01 . 1 . . . . . . . . 4777 1 746 . 1 1 66 66 LEU HB2 H 1 1.27 0.01 . 1 . . . . . . . . 4777 1 747 . 1 1 66 66 LEU HB3 H 1 0.38 0.01 . 1 . . . . . . . . 4777 1 748 . 1 1 66 66 LEU HG H 1 1.06 0.01 . 1 . . . . . . . . 4777 1 749 . 1 1 66 66 LEU HD11 H 1 -0.77 0.01 . 1 . . . . . . . . 4777 1 750 . 1 1 66 66 LEU HD12 H 1 -0.77 0.01 . 1 . . . . . . . . 4777 1 751 . 1 1 66 66 LEU HD13 H 1 -0.77 0.01 . 1 . . . . . . . . 4777 1 752 . 1 1 66 66 LEU HD21 H 1 -2.18 0.01 . 1 . . . . . . . . 4777 1 753 . 1 1 66 66 LEU HD22 H 1 -2.18 0.01 . 1 . . . . . . . . 4777 1 754 . 1 1 66 66 LEU HD23 H 1 -2.18 0.01 . 1 . . . . . . . . 4777 1 755 . 1 1 66 66 LEU C C 13 177.2 0.1 . 1 . . . . . . . . 4777 1 756 . 1 1 66 66 LEU CA C 13 55.1 0.1 . 1 . . . . . . . . 4777 1 757 . 1 1 66 66 LEU CB C 13 40.0 0.1 . 1 . . . . . . . . 4777 1 758 . 1 1 66 66 LEU CG C 13 25.0 0.1 . 1 . . . . . . . . 4777 1 759 . 1 1 66 66 LEU CD1 C 13 24.1 0.1 . 1 . . . . . . . . 4777 1 760 . 1 1 66 66 LEU CD2 C 13 20.0 0.1 . 1 . . . . . . . . 4777 1 761 . 1 1 66 66 LEU N N 15 111.1 0.1 . 1 . . . . . . . . 4777 1 762 . 1 1 67 67 THR H H 1 7.53 0.01 . 1 . . . . . . . . 4777 1 763 . 1 1 67 67 THR HA H 1 3.85 0.01 . 1 . . . . . . . . 4777 1 764 . 1 1 67 67 THR HB H 1 4.43 0.01 . 1 . . . . . . . . 4777 1 765 . 1 1 67 67 THR HG21 H 1 1.24 0.01 . 1 . . . . . . . . 4777 1 766 . 1 1 67 67 THR HG22 H 1 1.24 0.01 . 1 . . . . . . . . 4777 1 767 . 1 1 67 67 THR HG23 H 1 1.24 0.01 . 1 . . . . . . . . 4777 1 768 . 1 1 67 67 THR C C 13 174.3 0.1 . 1 . . . . . . . . 4777 1 769 . 1 1 67 67 THR CA C 13 66.4 0.1 . 1 . . . . . . . . 4777 1 770 . 1 1 67 67 THR CB C 13 67.8 0.1 . 1 . . . . . . . . 4777 1 771 . 1 1 67 67 THR CG2 C 13 20.0 0.1 . 1 . . . . . . . . 4777 1 772 . 1 1 67 67 THR N N 15 115.6 0.1 . 1 . . . . . . . . 4777 1 773 . 1 1 68 68 ASN H H 1 6.67 0.01 . 1 . . . . . . . . 4777 1 774 . 1 1 68 68 ASN HA H 1 5.18 0.01 . 1 . . . . . . . . 4777 1 775 . 1 1 68 68 ASN HB2 H 1 3.06 0.01 . 1 . . . . . . . . 4777 1 776 . 1 1 68 68 ASN HB3 H 1 3.44 0.01 . 1 . . . . . . . . 4777 1 777 . 1 1 68 68 ASN HD21 H 1 7.82 0.01 . 2 . . . . . . . . 4777 1 778 . 1 1 68 68 ASN HD22 H 1 6.92 0.01 . 2 . . . . . . . . 4777 1 779 . 1 1 68 68 ASN C C 13 172.2 0.1 . 1 . . . . . . . . 4777 1 780 . 1 1 68 68 ASN CA C 13 51.5 0.1 . 1 . . . . . . . . 4777 1 781 . 1 1 68 68 ASN CB C 13 36.9 0.1 . 1 . . . . . . . . 4777 1 782 . 1 1 68 68 ASN N N 15 109.9 0.1 . 1 . . . . . . . . 4777 1 783 . 1 1 68 68 ASN ND2 N 15 110.5 0.1 . 1 . . . . . . . . 4777 1 784 . 1 1 69 69 PRO HA H 1 5.94 0.01 . 1 . . . . . . . . 4777 1 785 . 1 1 69 69 PRO HB2 H 1 5.01 0.01 . 1 . . . . . . . . 4777 1 786 . 1 1 69 69 PRO HB3 H 1 6.10 0.01 . 1 . . . . . . . . 4777 1 787 . 1 1 69 69 PRO HG2 H 1 4.27 0.01 . 1 . . . . . . . . 4777 1 788 . 1 1 69 69 PRO HG3 H 1 3.67 0.01 . 1 . . . . . . . . 4777 1 789 . 1 1 69 69 PRO HD2 H 1 4.51 0.01 . 1 . . . . . . . . 4777 1 790 . 1 1 69 69 PRO HD3 H 1 4.21 0.01 . 1 . . . . . . . . 4777 1 791 . 1 1 69 69 PRO C C 13 178.0 0.1 . 1 . . . . . . . . 4777 1 792 . 1 1 69 69 PRO CA C 13 67.8 0.1 . 1 . . . . . . . . 4777 1 793 . 1 1 69 69 PRO CB C 13 34.3 0.1 . 1 . . . . . . . . 4777 1 794 . 1 1 69 69 PRO CG C 13 28.0 0.1 . 1 . . . . . . . . 4777 1 795 . 1 1 69 69 PRO CD C 13 49.2 0.1 . 1 . . . . . . . . 4777 1 796 . 1 1 70 70 LYS H H 1 9.51 0.01 . 1 . . . . . . . . 4777 1 797 . 1 1 70 70 LYS HA H 1 5.27 0.01 . 1 . . . . . . . . 4777 1 798 . 1 1 70 70 LYS HB2 H 1 2.56 0.01 . 1 . . . . . . . . 4777 1 799 . 1 1 70 70 LYS HB3 H 1 2.61 0.01 . 1 . . . . . . . . 4777 1 800 . 1 1 70 70 LYS HG2 H 1 2.36 0.01 . 1 . . . . . . . . 4777 1 801 . 1 1 70 70 LYS HG3 H 1 2.36 0.01 . 1 . . . . . . . . 4777 1 802 . 1 1 70 70 LYS HD2 H 1 2.18 0.01 . 1 . . . . . . . . 4777 1 803 . 1 1 70 70 LYS HD3 H 1 2.18 0.01 . 1 . . . . . . . . 4777 1 804 . 1 1 70 70 LYS HE2 H 1 3.36 0.01 . 1 . . . . . . . . 4777 1 805 . 1 1 70 70 LYS HE3 H 1 3.36 0.01 . 1 . . . . . . . . 4777 1 806 . 1 1 70 70 LYS C C 13 178.0 0.1 . 1 . . . . . . . . 4777 1 807 . 1 1 70 70 LYS CA C 13 58.3 0.1 . 1 . . . . . . . . 4777 1 808 . 1 1 70 70 LYS CB C 13 32.1 0.1 . 1 . . . . . . . . 4777 1 809 . 1 1 70 70 LYS CG C 13 25.5 0.1 . 1 . . . . . . . . 4777 1 810 . 1 1 70 70 LYS CD C 13 29.5 0.1 . 1 . . . . . . . . 4777 1 811 . 1 1 70 70 LYS CE C 13 42.1 0.1 . 1 . . . . . . . . 4777 1 812 . 1 1 70 70 LYS N N 15 113.9 0.1 . 1 . . . . . . . . 4777 1 813 . 1 1 71 71 ALA H H 1 8.09 0.01 . 1 . . . . . . . . 4777 1 814 . 1 1 71 71 ALA HA H 1 4.78 0.01 . 1 . . . . . . . . 4777 1 815 . 1 1 71 71 ALA HB1 H 1 1.81 0.01 . 1 . . . . . . . . 4777 1 816 . 1 1 71 71 ALA HB2 H 1 1.81 0.01 . 1 . . . . . . . . 4777 1 817 . 1 1 71 71 ALA HB3 H 1 1.81 0.01 . 1 . . . . . . . . 4777 1 818 . 1 1 71 71 ALA C C 13 179.0 0.1 . 1 . . . . . . . . 4777 1 819 . 1 1 71 71 ALA CA C 13 52.7 0.1 . 1 . . . . . . . . 4777 1 820 . 1 1 71 71 ALA CB C 13 19.2 0.1 . 1 . . . . . . . . 4777 1 821 . 1 1 71 71 ALA N N 15 120.0 0.1 . 1 . . . . . . . . 4777 1 822 . 1 1 72 72 VAL H H 1 8.34 0.01 . 1 . . . . . . . . 4777 1 823 . 1 1 72 72 VAL HA H 1 4.49 0.01 . 1 . . . . . . . . 4777 1 824 . 1 1 72 72 VAL HB H 1 3.14 0.01 . 1 . . . . . . . . 4777 1 825 . 1 1 72 72 VAL HG11 H 1 1.87 0.01 . 1 . . . . . . . . 4777 1 826 . 1 1 72 72 VAL HG12 H 1 1.87 0.01 . 1 . . . . . . . . 4777 1 827 . 1 1 72 72 VAL HG13 H 1 1.87 0.01 . 1 . . . . . . . . 4777 1 828 . 1 1 72 72 VAL HG21 H 1 1.70 0.01 . 1 . . . . . . . . 4777 1 829 . 1 1 72 72 VAL HG22 H 1 1.70 0.01 . 1 . . . . . . . . 4777 1 830 . 1 1 72 72 VAL HG23 H 1 1.70 0.01 . 1 . . . . . . . . 4777 1 831 . 1 1 72 72 VAL C C 13 177.2 0.1 . 1 . . . . . . . . 4777 1 832 . 1 1 72 72 VAL CA C 13 65.0 0.1 . 1 . . . . . . . . 4777 1 833 . 1 1 72 72 VAL CB C 13 33.6 0.1 . 1 . . . . . . . . 4777 1 834 . 1 1 72 72 VAL CG1 C 13 21.6 0.1 . 1 . . . . . . . . 4777 1 835 . 1 1 72 72 VAL CG2 C 13 23.0 0.1 . 1 . . . . . . . . 4777 1 836 . 1 1 72 72 VAL N N 15 119.1 0.1 . 1 . . . . . . . . 4777 1 837 . 1 1 73 73 VAL H H 1 9.52 0.01 . 1 . . . . . . . . 4777 1 838 . 1 1 73 73 VAL HA H 1 4.95 0.01 . 1 . . . . . . . . 4777 1 839 . 1 1 73 73 VAL HB H 1 3.72 0.01 . 1 . . . . . . . . 4777 1 840 . 1 1 73 73 VAL HG11 H 1 1.52 0.01 . 1 . . . . . . . . 4777 1 841 . 1 1 73 73 VAL HG12 H 1 1.52 0.01 . 1 . . . . . . . . 4777 1 842 . 1 1 73 73 VAL HG13 H 1 1.52 0.01 . 1 . . . . . . . . 4777 1 843 . 1 1 73 73 VAL HG21 H 1 1.99 0.01 . 1 . . . . . . . . 4777 1 844 . 1 1 73 73 VAL HG22 H 1 1.99 0.01 . 1 . . . . . . . . 4777 1 845 . 1 1 73 73 VAL HG23 H 1 1.99 0.01 . 1 . . . . . . . . 4777 1 846 . 1 1 73 73 VAL C C 13 174.1 0.1 . 1 . . . . . . . . 4777 1 847 . 1 1 73 73 VAL CA C 13 60.7 0.1 . 1 . . . . . . . . 4777 1 848 . 1 1 73 73 VAL CB C 13 31.9 0.1 . 1 . . . . . . . . 4777 1 849 . 1 1 73 73 VAL CG1 C 13 22.2 0.1 . 1 . . . . . . . . 4777 1 850 . 1 1 73 73 VAL CG2 C 13 21.4 0.1 . 1 . . . . . . . . 4777 1 851 . 1 1 73 73 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 4777 1 852 . 1 1 74 74 LYS H H 1 8.80 0.01 . 1 . . . . . . . . 4777 1 853 . 1 1 74 74 LYS HA H 1 4.88 0.01 . 1 . . . . . . . . 4777 1 854 . 1 1 74 74 LYS HB2 H 1 2.09 0.01 . 2 . . . . . . . . 4777 1 855 . 1 1 74 74 LYS HB3 H 1 2.03 0.01 . 2 . . . . . . . . 4777 1 856 . 1 1 74 74 LYS HG2 H 1 1.77 0.01 . 2 . . . . . . . . 4777 1 857 . 1 1 74 74 LYS HG3 H 1 1.70 0.01 . 2 . . . . . . . . 4777 1 858 . 1 1 74 74 LYS HD2 H 1 1.94 0.01 . 1 . . . . . . . . 4777 1 859 . 1 1 74 74 LYS HD3 H 1 1.94 0.01 . 1 . . . . . . . . 4777 1 860 . 1 1 74 74 LYS HE2 H 1 3.18 0.01 . 1 . . . . . . . . 4777 1 861 . 1 1 74 74 LYS HE3 H 1 3.18 0.01 . 1 . . . . . . . . 4777 1 862 . 1 1 74 74 LYS C C 13 178.8 0.1 . 1 . . . . . . . . 4777 1 863 . 1 1 74 74 LYS CA C 13 58.0 0.1 . 1 . . . . . . . . 4777 1 864 . 1 1 74 74 LYS CB C 13 31.2 0.1 . 1 . . . . . . . . 4777 1 865 . 1 1 74 74 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 4777 1 866 . 1 1 74 74 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 4777 1 867 . 1 1 74 74 LYS CE C 13 42.1 0.1 . 1 . . . . . . . . 4777 1 868 . 1 1 74 74 LYS N N 15 127.2 0.1 . 1 . . . . . . . . 4777 1 869 . 1 1 75 75 GLY H H 1 9.68 0.01 . 1 . . . . . . . . 4777 1 870 . 1 1 75 75 GLY HA2 H 1 4.00 0.01 . 1 . . . . . . . . 4777 1 871 . 1 1 75 75 GLY HA3 H 1 4.60 0.01 . 1 . . . . . . . . 4777 1 872 . 1 1 75 75 GLY C C 13 175.7 0.1 . 1 . . . . . . . . 4777 1 873 . 1 1 75 75 GLY CA C 13 44.8 0.1 . 1 . . . . . . . . 4777 1 874 . 1 1 75 75 GLY N N 15 113.3 0.1 . 1 . . . . . . . . 4777 1 875 . 1 1 76 76 THR H H 1 8.92 0.01 . 1 . . . . . . . . 4777 1 876 . 1 1 76 76 THR HA H 1 4.98 0.01 . 1 . . . . . . . . 4777 1 877 . 1 1 76 76 THR HB H 1 5.99 0.01 . 1 . . . . . . . . 4777 1 878 . 1 1 76 76 THR HG1 H 1 7.97 0.01 . 1 . . . . . . . . 4777 1 879 . 1 1 76 76 THR HG21 H 1 3.35 0.01 . 1 . . . . . . . . 4777 1 880 . 1 1 76 76 THR HG22 H 1 3.35 0.01 . 1 . . . . . . . . 4777 1 881 . 1 1 76 76 THR HG23 H 1 3.35 0.01 . 1 . . . . . . . . 4777 1 882 . 1 1 76 76 THR C C 13 173.7 0.1 . 1 . . . . . . . . 4777 1 883 . 1 1 76 76 THR CA C 13 61.6 0.1 . 1 . . . . . . . . 4777 1 884 . 1 1 76 76 THR CB C 13 69.8 0.1 . 1 . . . . . . . . 4777 1 885 . 1 1 76 76 THR CG2 C 13 20.6 0.1 . 1 . . . . . . . . 4777 1 886 . 1 1 76 76 THR N N 15 114.2 0.1 . 1 . . . . . . . . 4777 1 887 . 1 1 77 77 LYS H H 1 7.81 0.01 . 1 . . . . . . . . 4777 1 888 . 1 1 77 77 LYS HA H 1 4.25 0.01 . 1 . . . . . . . . 4777 1 889 . 1 1 77 77 LYS HB2 H 1 1.30 0.01 . 1 . . . . . . . . 4777 1 890 . 1 1 77 77 LYS HB3 H 1 0.90 0.01 . 1 . . . . . . . . 4777 1 891 . 1 1 77 77 LYS HG2 H 1 0.61 0.01 . 1 . . . . . . . . 4777 1 892 . 1 1 77 77 LYS HG3 H 1 0.99 0.01 . 1 . . . . . . . . 4777 1 893 . 1 1 77 77 LYS HD2 H 1 1.03 0.01 . 1 . . . . . . . . 4777 1 894 . 1 1 77 77 LYS HD3 H 1 1.13 0.01 . 1 . . . . . . . . 4777 1 895 . 1 1 77 77 LYS HE2 H 1 2.43 0.01 . 1 . . . . . . . . 4777 1 896 . 1 1 77 77 LYS HE3 H 1 2.24 0.01 . 1 . . . . . . . . 4777 1 897 . 1 1 77 77 LYS C C 13 174.7 0.1 . 1 . . . . . . . . 4777 1 898 . 1 1 77 77 LYS CA C 13 54.9 0.1 . 1 . . . . . . . . 4777 1 899 . 1 1 77 77 LYS CB C 13 31.7 0.1 . 1 . . . . . . . . 4777 1 900 . 1 1 77 77 LYS CG C 13 24.2 0.1 . 1 . . . . . . . . 4777 1 901 . 1 1 77 77 LYS CD C 13 28.1 0.1 . 1 . . . . . . . . 4777 1 902 . 1 1 77 77 LYS CE C 13 41.0 0.1 . 1 . . . . . . . . 4777 1 903 . 1 1 77 77 LYS N N 15 123.3 0.1 . 1 . . . . . . . . 4777 1 904 . 1 1 78 78 MET H H 1 9.04 0.01 . 1 . . . . . . . . 4777 1 905 . 1 1 78 78 MET HA H 1 -0.93 0.01 . 1 . . . . . . . . 4777 1 906 . 1 1 78 78 MET HB2 H 1 11.26 0.01 . 1 . . . . . . . . 4777 1 907 . 1 1 78 78 MET HB3 H 1 11.26 0.01 . 1 . . . . . . . . 4777 1 908 . 1 1 78 78 MET HG2 H 1 -33.86 0.01 . 1 . . . . . . . . 4777 1 909 . 1 1 78 78 MET HG3 H 1 -33.86 0.01 . 1 . . . . . . . . 4777 1 910 . 1 1 78 78 MET HE1 H 1 -16.33 0.01 . 1 . . . . . . . . 4777 1 911 . 1 1 78 78 MET HE2 H 1 -16.33 0.01 . 1 . . . . . . . . 4777 1 912 . 1 1 78 78 MET HE3 H 1 -16.33 0.01 . 1 . . . . . . . . 4777 1 913 . 1 1 78 78 MET CA C 13 69.5 0.1 . 1 . . . . . . . . 4777 1 914 . 1 1 78 78 MET CB C 13 16.1 0.1 . 1 . . . . . . . . 4777 1 915 . 1 1 78 78 MET N N 15 121.9 0.1 . 1 . . . . . . . . 4777 1 916 . 1 1 79 79 ALA H H 1 6.67 0.01 . 1 . . . . . . . . 4777 1 917 . 1 1 79 79 ALA HA H 1 4.51 0.01 . 1 . . . . . . . . 4777 1 918 . 1 1 79 79 ALA HB1 H 1 0.73 0.01 . 1 . . . . . . . . 4777 1 919 . 1 1 79 79 ALA HB2 H 1 0.73 0.01 . 1 . . . . . . . . 4777 1 920 . 1 1 79 79 ALA HB3 H 1 0.73 0.01 . 1 . . . . . . . . 4777 1 921 . 1 1 79 79 ALA C C 13 174.0 0.1 . 1 . . . . . . . . 4777 1 922 . 1 1 79 79 ALA CA C 13 50.3 0.1 . 1 . . . . . . . . 4777 1 923 . 1 1 79 79 ALA CB C 13 15.7 0.1 . 1 . . . . . . . . 4777 1 924 . 1 1 79 79 ALA N N 15 136.9 0.1 . 1 . . . . . . . . 4777 1 925 . 1 1 80 80 PHE H H 1 8.02 0.01 . 1 . . . . . . . . 4777 1 926 . 1 1 80 80 PHE HA H 1 4.31 0.01 . 1 . . . . . . . . 4777 1 927 . 1 1 80 80 PHE HB2 H 1 1.39 0.01 . 1 . . . . . . . . 4777 1 928 . 1 1 80 80 PHE HB3 H 1 3.24 0.01 . 1 . . . . . . . . 4777 1 929 . 1 1 80 80 PHE HD1 H 1 6.32 0.01 . 1 . . . . . . . . 4777 1 930 . 1 1 80 80 PHE HD2 H 1 6.32 0.01 . 1 . . . . . . . . 4777 1 931 . 1 1 80 80 PHE HE1 H 1 6.27 0.01 . 1 . . . . . . . . 4777 1 932 . 1 1 80 80 PHE HE2 H 1 6.27 0.01 . 1 . . . . . . . . 4777 1 933 . 1 1 80 80 PHE HZ H 1 6.07 0.01 . 1 . . . . . . . . 4777 1 934 . 1 1 80 80 PHE C C 13 174.7 0.1 . 1 . . . . . . . . 4777 1 935 . 1 1 80 80 PHE CA C 13 56.8 0.1 . 1 . . . . . . . . 4777 1 936 . 1 1 80 80 PHE CB C 13 41.9 0.1 . 1 . . . . . . . . 4777 1 937 . 1 1 80 80 PHE CD1 C 13 129.4 0.1 . 1 . . . . . . . . 4777 1 938 . 1 1 80 80 PHE CD2 C 13 129.4 0.1 . 1 . . . . . . . . 4777 1 939 . 1 1 80 80 PHE CE1 C 13 129.3 0.1 . 1 . . . . . . . . 4777 1 940 . 1 1 80 80 PHE CE2 C 13 129.3 0.1 . 1 . . . . . . . . 4777 1 941 . 1 1 80 80 PHE CZ C 13 128.7 0.1 . 1 . . . . . . . . 4777 1 942 . 1 1 80 80 PHE N N 15 122.1 0.1 . 1 . . . . . . . . 4777 1 943 . 1 1 81 81 ALA H H 1 8.31 0.01 . 1 . . . . . . . . 4777 1 944 . 1 1 81 81 ALA HA H 1 4.83 0.01 . 1 . . . . . . . . 4777 1 945 . 1 1 81 81 ALA HB1 H 1 1.18 0.01 . 1 . . . . . . . . 4777 1 946 . 1 1 81 81 ALA HB2 H 1 1.18 0.01 . 1 . . . . . . . . 4777 1 947 . 1 1 81 81 ALA HB3 H 1 1.18 0.01 . 1 . . . . . . . . 4777 1 948 . 1 1 81 81 ALA C C 13 177.3 0.1 . 1 . . . . . . . . 4777 1 949 . 1 1 81 81 ALA CA C 13 54.2 0.1 . 1 . . . . . . . . 4777 1 950 . 1 1 81 81 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 4777 1 951 . 1 1 81 81 ALA N N 15 129.8 0.1 . 1 . . . . . . . . 4777 1 952 . 1 1 82 82 GLY H H 1 4.67 0.01 . 1 . . . . . . . . 4777 1 953 . 1 1 82 82 GLY HA2 H 1 3.13 0.01 . 1 . . . . . . . . 4777 1 954 . 1 1 82 82 GLY HA3 H 1 4.65 0.01 . 1 . . . . . . . . 4777 1 955 . 1 1 82 82 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4777 1 956 . 1 1 82 82 GLY CA C 13 42.7 0.1 . 1 . . . . . . . . 4777 1 957 . 1 1 82 82 GLY N N 15 100.2 0.1 . 1 . . . . . . . . 4777 1 958 . 1 1 83 83 LEU H H 1 8.08 0.01 . 1 . . . . . . . . 4777 1 959 . 1 1 83 83 LEU HA H 1 4.68 0.01 . 1 . . . . . . . . 4777 1 960 . 1 1 83 83 LEU HB2 H 1 1.07 0.01 . 1 . . . . . . . . 4777 1 961 . 1 1 83 83 LEU HB3 H 1 1.12 0.01 . 1 . . . . . . . . 4777 1 962 . 1 1 83 83 LEU HG H 1 0.88 0.01 . 1 . . . . . . . . 4777 1 963 . 1 1 83 83 LEU HD11 H 1 -0.09 0.01 . 1 . . . . . . . . 4777 1 964 . 1 1 83 83 LEU HD12 H 1 -0.09 0.01 . 1 . . . . . . . . 4777 1 965 . 1 1 83 83 LEU HD13 H 1 -0.09 0.01 . 1 . . . . . . . . 4777 1 966 . 1 1 83 83 LEU HD21 H 1 0.50 0.01 . 1 . . . . . . . . 4777 1 967 . 1 1 83 83 LEU HD22 H 1 0.50 0.01 . 1 . . . . . . . . 4777 1 968 . 1 1 83 83 LEU HD23 H 1 0.50 0.01 . 1 . . . . . . . . 4777 1 969 . 1 1 83 83 LEU C C 13 175.0 0.1 . 1 . . . . . . . . 4777 1 970 . 1 1 83 83 LEU CA C 13 49.6 0.1 . 1 . . . . . . . . 4777 1 971 . 1 1 83 83 LEU CB C 13 42.8 0.1 . 1 . . . . . . . . 4777 1 972 . 1 1 83 83 LEU CG C 13 25.3 0.1 . 1 . . . . . . . . 4777 1 973 . 1 1 83 83 LEU CD1 C 13 26.0 0.1 . 1 . . . . . . . . 4777 1 974 . 1 1 83 83 LEU CD2 C 13 23.6 0.1 . 1 . . . . . . . . 4777 1 975 . 1 1 83 83 LEU N N 15 119.9 0.1 . 1 . . . . . . . . 4777 1 976 . 1 1 84 84 PRO HA H 1 4.25 0.01 . 1 . . . . . . . . 4777 1 977 . 1 1 84 84 PRO HB2 H 1 1.79 0.01 . 1 . . . . . . . . 4777 1 978 . 1 1 84 84 PRO HB3 H 1 2.24 0.01 . 1 . . . . . . . . 4777 1 979 . 1 1 84 84 PRO HG2 H 1 1.77 0.01 . 2 . . . . . . . . 4777 1 980 . 1 1 84 84 PRO HG3 H 1 1.69 0.01 . 2 . . . . . . . . 4777 1 981 . 1 1 84 84 PRO HD2 H 1 3.68 0.01 . 1 . . . . . . . . 4777 1 982 . 1 1 84 84 PRO HD3 H 1 3.40 0.01 . 1 . . . . . . . . 4777 1 983 . 1 1 84 84 PRO C C 13 176.5 0.1 . 1 . . . . . . . . 4777 1 984 . 1 1 84 84 PRO CA C 13 63.5 0.1 . 1 . . . . . . . . 4777 1 985 . 1 1 84 84 PRO CB C 13 32.2 0.1 . 1 . . . . . . . . 4777 1 986 . 1 1 84 84 PRO CG C 13 26.4 0.1 . 1 . . . . . . . . 4777 1 987 . 1 1 84 84 PRO CD C 13 50.6 0.1 . 1 . . . . . . . . 4777 1 988 . 1 1 85 85 LYS H H 1 8.40 0.01 . 1 . . . . . . . . 4777 1 989 . 1 1 85 85 LYS HA H 1 4.44 0.01 . 1 . . . . . . . . 4777 1 990 . 1 1 85 85 LYS HB2 H 1 1.66 0.01 . 1 . . . . . . . . 4777 1 991 . 1 1 85 85 LYS HB3 H 1 1.74 0.01 . 1 . . . . . . . . 4777 1 992 . 1 1 85 85 LYS HG2 H 1 1.28 0.01 . 1 . . . . . . . . 4777 1 993 . 1 1 85 85 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . 4777 1 994 . 1 1 85 85 LYS HD2 H 1 1.57 0.01 . 1 . . . . . . . . 4777 1 995 . 1 1 85 85 LYS HD3 H 1 1.57 0.01 . 1 . . . . . . . . 4777 1 996 . 1 1 85 85 LYS HE2 H 1 2.80 0.01 . 1 . . . . . . . . 4777 1 997 . 1 1 85 85 LYS HE3 H 1 2.80 0.01 . 1 . . . . . . . . 4777 1 998 . 1 1 85 85 LYS C C 13 177.2 0.1 . 1 . . . . . . . . 4777 1 999 . 1 1 85 85 LYS CA C 13 55.1 0.1 . 1 . . . . . . . . 4777 1 1000 . 1 1 85 85 LYS CB C 13 31.4 0.1 . 1 . . . . . . . . 4777 1 1001 . 1 1 85 85 LYS CG C 13 24.4 0.1 . 1 . . . . . . . . 4777 1 1002 . 1 1 85 85 LYS CD C 13 28.3 0.1 . 1 . . . . . . . . 4777 1 1003 . 1 1 85 85 LYS CE C 13 41.6 0.1 . 1 . . . . . . . . 4777 1 1004 . 1 1 85 85 LYS N N 15 118.9 0.1 . 1 . . . . . . . . 4777 1 1005 . 1 1 86 86 ILE H H 1 8.77 0.01 . 1 . . . . . . . . 4777 1 1006 . 1 1 86 86 ILE HA H 1 3.59 0.01 . 1 . . . . . . . . 4777 1 1007 . 1 1 86 86 ILE HB H 1 1.79 0.01 . 1 . . . . . . . . 4777 1 1008 . 1 1 86 86 ILE HG12 H 1 1.09 0.01 . 1 . . . . . . . . 4777 1 1009 . 1 1 86 86 ILE HG13 H 1 1.52 0.01 . 1 . . . . . . . . 4777 1 1010 . 1 1 86 86 ILE HG21 H 1 0.92 0.01 . 1 . . . . . . . . 4777 1 1011 . 1 1 86 86 ILE HG22 H 1 0.92 0.01 . 1 . . . . . . . . 4777 1 1012 . 1 1 86 86 ILE HG23 H 1 0.92 0.01 . 1 . . . . . . . . 4777 1 1013 . 1 1 86 86 ILE HD11 H 1 0.82 0.01 . 1 . . . . . . . . 4777 1 1014 . 1 1 86 86 ILE HD12 H 1 0.82 0.01 . 1 . . . . . . . . 4777 1 1015 . 1 1 86 86 ILE HD13 H 1 0.82 0.01 . 1 . . . . . . . . 4777 1 1016 . 1 1 86 86 ILE C C 13 176.7 0.1 . 1 . . . . . . . . 4777 1 1017 . 1 1 86 86 ILE CA C 13 64.2 0.1 . 1 . . . . . . . . 4777 1 1018 . 1 1 86 86 ILE CB C 13 37.4 0.1 . 1 . . . . . . . . 4777 1 1019 . 1 1 86 86 ILE CG1 C 13 28.6 0.1 . 1 . . . . . . . . 4777 1 1020 . 1 1 86 86 ILE CG2 C 13 15.6 0.1 . 1 . . . . . . . . 4777 1 1021 . 1 1 86 86 ILE CD1 C 13 13.3 0.1 . 1 . . . . . . . . 4777 1 1022 . 1 1 86 86 ILE N N 15 128.2 0.1 . 1 . . . . . . . . 4777 1 1023 . 1 1 87 87 GLU H H 1 9.31 0.01 . 1 . . . . . . . . 4777 1 1024 . 1 1 87 87 GLU HA H 1 3.96 0.01 . 1 . . . . . . . . 4777 1 1025 . 1 1 87 87 GLU HB2 H 1 1.85 0.01 . 1 . . . . . . . . 4777 1 1026 . 1 1 87 87 GLU HB3 H 1 1.85 0.01 . 1 . . . . . . . . 4777 1 1027 . 1 1 87 87 GLU HG2 H 1 2.21 0.01 . 1 . . . . . . . . 4777 1 1028 . 1 1 87 87 GLU HG3 H 1 2.21 0.01 . 1 . . . . . . . . 4777 1 1029 . 1 1 87 87 GLU C C 13 178.1 0.1 . 1 . . . . . . . . 4777 1 1030 . 1 1 87 87 GLU CA C 13 59.2 0.1 . 1 . . . . . . . . 4777 1 1031 . 1 1 87 87 GLU CB C 13 27.8 0.1 . 1 . . . . . . . . 4777 1 1032 . 1 1 87 87 GLU CG C 13 35.6 0.1 . 1 . . . . . . . . 4777 1 1033 . 1 1 87 87 GLU N N 15 120.7 0.1 . 1 . . . . . . . . 4777 1 1034 . 1 1 88 88 ASP H H 1 6.48 0.01 . 1 . . . . . . . . 4777 1 1035 . 1 1 88 88 ASP HA H 1 4.19 0.01 . 1 . . . . . . . . 4777 1 1036 . 1 1 88 88 ASP HB2 H 1 2.69 0.01 . 1 . . . . . . . . 4777 1 1037 . 1 1 88 88 ASP HB3 H 1 2.27 0.01 . 1 . . . . . . . . 4777 1 1038 . 1 1 88 88 ASP C C 13 178.1 0.1 . 1 . . . . . . . . 4777 1 1039 . 1 1 88 88 ASP CA C 13 56.3 0.1 . 1 . . . . . . . . 4777 1 1040 . 1 1 88 88 ASP CB C 13 39.6 0.1 . 1 . . . . . . . . 4777 1 1041 . 1 1 88 88 ASP N N 15 116.8 0.1 . 1 . . . . . . . . 4777 1 1042 . 1 1 89 89 ARG H H 1 7.13 0.01 . 1 . . . . . . . . 4777 1 1043 . 1 1 89 89 ARG HA H 1 3.24 0.01 . 1 . . . . . . . . 4777 1 1044 . 1 1 89 89 ARG HB2 H 1 2.06 0.01 . 1 . . . . . . . . 4777 1 1045 . 1 1 89 89 ARG HB3 H 1 1.00 0.01 . 1 . . . . . . . . 4777 1 1046 . 1 1 89 89 ARG HG2 H 1 0.67 0.01 . 1 . . . . . . . . 4777 1 1047 . 1 1 89 89 ARG HG3 H 1 1.72 0.01 . 1 . . . . . . . . 4777 1 1048 . 1 1 89 89 ARG HD2 H 1 2.95 0.01 . 1 . . . . . . . . 4777 1 1049 . 1 1 89 89 ARG HD3 H 1 3.35 0.01 . 1 . . . . . . . . 4777 1 1050 . 1 1 89 89 ARG HE H 1 7.30 0.01 . 1 . . . . . . . . 4777 1 1051 . 1 1 89 89 ARG HH11 H 1 6.66 0.01 . 1 . . . . . . . . 4777 1 1052 . 1 1 89 89 ARG HH12 H 1 6.66 0.01 . 1 . . . . . . . . 4777 1 1053 . 1 1 89 89 ARG C C 13 177.0 0.1 . 1 . . . . . . . . 4777 1 1054 . 1 1 89 89 ARG CA C 13 60.2 0.1 . 1 . . . . . . . . 4777 1 1055 . 1 1 89 89 ARG CB C 13 30.7 0.1 . 1 . . . . . . . . 4777 1 1056 . 1 1 89 89 ARG CG C 13 29.4 0.1 . 1 . . . . . . . . 4777 1 1057 . 1 1 89 89 ARG CD C 13 43.1 0.1 . 1 . . . . . . . . 4777 1 1058 . 1 1 89 89 ARG N N 15 117.0 0.1 . 1 . . . . . . . . 4777 1 1059 . 1 1 89 89 ARG NE N 15 81.4 0.1 . 1 . . . . . . . . 4777 1 1060 . 1 1 89 89 ARG NH1 N 15 71.4 0.1 . 1 . . . . . . . . 4777 1 1061 . 1 1 90 90 ALA H H 1 8.64 0.01 . 1 . . . . . . . . 4777 1 1062 . 1 1 90 90 ALA HA H 1 3.66 0.01 . 1 . . . . . . . . 4777 1 1063 . 1 1 90 90 ALA HB1 H 1 1.27 0.01 . 1 . . . . . . . . 4777 1 1064 . 1 1 90 90 ALA HB2 H 1 1.27 0.01 . 1 . . . . . . . . 4777 1 1065 . 1 1 90 90 ALA HB3 H 1 1.27 0.01 . 1 . . . . . . . . 4777 1 1066 . 1 1 90 90 ALA C C 13 180.9 0.1 . 1 . . . . . . . . 4777 1 1067 . 1 1 90 90 ALA CA C 13 54.2 0.1 . 1 . . . . . . . . 4777 1 1068 . 1 1 90 90 ALA CB C 13 17.5 0.1 . 1 . . . . . . . . 4777 1 1069 . 1 1 90 90 ALA N N 15 119.9 0.1 . 1 . . . . . . . . 4777 1 1070 . 1 1 91 91 ASN H H 1 8.47 0.01 . 1 . . . . . . . . 4777 1 1071 . 1 1 91 91 ASN HA H 1 4.12 0.01 . 1 . . . . . . . . 4777 1 1072 . 1 1 91 91 ASN HB2 H 1 2.58 0.01 . 1 . . . . . . . . 4777 1 1073 . 1 1 91 91 ASN HB3 H 1 2.58 0.01 . 1 . . . . . . . . 4777 1 1074 . 1 1 91 91 ASN HD21 H 1 7.31 0.01 . 1 . . . . . . . . 4777 1 1075 . 1 1 91 91 ASN HD22 H 1 7.87 0.01 . 1 . . . . . . . . 4777 1 1076 . 1 1 91 91 ASN C C 13 177.2 0.1 . 1 . . . . . . . . 4777 1 1077 . 1 1 91 91 ASN CA C 13 54.9 0.1 . 1 . . . . . . . . 4777 1 1078 . 1 1 91 91 ASN CB C 13 36.0 0.1 . 1 . . . . . . . . 4777 1 1079 . 1 1 91 91 ASN N N 15 117.8 0.1 . 1 . . . . . . . . 4777 1 1080 . 1 1 91 91 ASN ND2 N 15 114.5 0.1 . 1 . . . . . . . . 4777 1 1081 . 1 1 92 92 LEU H H 1 7.95 0.01 . 1 . . . . . . . . 4777 1 1082 . 1 1 92 92 LEU HA H 1 3.71 0.01 . 1 . . . . . . . . 4777 1 1083 . 1 1 92 92 LEU HB2 H 1 1.15 0.01 . 1 . . . . . . . . 4777 1 1084 . 1 1 92 92 LEU HB3 H 1 1.46 0.01 . 1 . . . . . . . . 4777 1 1085 . 1 1 92 92 LEU HG H 1 0.64 0.01 . 1 . . . . . . . . 4777 1 1086 . 1 1 92 92 LEU HD11 H 1 0.43 0.01 . 1 . . . . . . . . 4777 1 1087 . 1 1 92 92 LEU HD12 H 1 0.43 0.01 . 1 . . . . . . . . 4777 1 1088 . 1 1 92 92 LEU HD13 H 1 0.43 0.01 . 1 . . . . . . . . 4777 1 1089 . 1 1 92 92 LEU HD21 H 1 -0.28 0.01 . 1 . . . . . . . . 4777 1 1090 . 1 1 92 92 LEU HD22 H 1 -0.28 0.01 . 1 . . . . . . . . 4777 1 1091 . 1 1 92 92 LEU HD23 H 1 -0.28 0.01 . 1 . . . . . . . . 4777 1 1092 . 1 1 92 92 LEU C C 13 178.0 0.1 . 1 . . . . . . . . 4777 1 1093 . 1 1 92 92 LEU CA C 13 57.1 0.1 . 1 . . . . . . . . 4777 1 1094 . 1 1 92 92 LEU CB C 13 40.0 0.1 . 1 . . . . . . . . 4777 1 1095 . 1 1 92 92 LEU CG C 13 25.8 0.1 . 1 . . . . . . . . 4777 1 1096 . 1 1 92 92 LEU CD1 C 13 23.0 0.1 . 1 . . . . . . . . 4777 1 1097 . 1 1 92 92 LEU CD2 C 13 26.1 0.1 . 1 . . . . . . . . 4777 1 1098 . 1 1 92 92 LEU N N 15 121.9 0.1 . 1 . . . . . . . . 4777 1 1099 . 1 1 93 93 ILE H H 1 8.08 0.01 . 1 . . . . . . . . 4777 1 1100 . 1 1 93 93 ILE HA H 1 2.86 0.01 . 1 . . . . . . . . 4777 1 1101 . 1 1 93 93 ILE HB H 1 1.54 0.01 . 1 . . . . . . . . 4777 1 1102 . 1 1 93 93 ILE HG12 H 1 0.25 0.01 . 1 . . . . . . . . 4777 1 1103 . 1 1 93 93 ILE HG13 H 1 1.22 0.01 . 1 . . . . . . . . 4777 1 1104 . 1 1 93 93 ILE HG21 H 1 0.60 0.01 . 1 . . . . . . . . 4777 1 1105 . 1 1 93 93 ILE HG22 H 1 0.60 0.01 . 1 . . . . . . . . 4777 1 1106 . 1 1 93 93 ILE HG23 H 1 0.60 0.01 . 1 . . . . . . . . 4777 1 1107 . 1 1 93 93 ILE HD11 H 1 0.47 0.01 . 1 . . . . . . . . 4777 1 1108 . 1 1 93 93 ILE HD12 H 1 0.47 0.01 . 1 . . . . . . . . 4777 1 1109 . 1 1 93 93 ILE HD13 H 1 0.47 0.01 . 1 . . . . . . . . 4777 1 1110 . 1 1 93 93 ILE C C 13 176.2 0.1 . 1 . . . . . . . . 4777 1 1111 . 1 1 93 93 ILE CA C 13 65.7 0.1 . 1 . . . . . . . . 4777 1 1112 . 1 1 93 93 ILE CB C 13 36.7 0.1 . 1 . . . . . . . . 4777 1 1113 . 1 1 93 93 ILE CG1 C 13 29.8 0.1 . 1 . . . . . . . . 4777 1 1114 . 1 1 93 93 ILE CG2 C 13 16.1 0.1 . 1 . . . . . . . . 4777 1 1115 . 1 1 93 93 ILE CD1 C 13 13.8 0.1 . 1 . . . . . . . . 4777 1 1116 . 1 1 93 93 ILE N N 15 120.1 0.1 . 1 . . . . . . . . 4777 1 1117 . 1 1 94 94 ALA H H 1 7.50 0.01 . 1 . . . . . . . . 4777 1 1118 . 1 1 94 94 ALA HA H 1 4.12 0.01 . 1 . . . . . . . . 4777 1 1119 . 1 1 94 94 ALA HB1 H 1 1.29 0.01 . 1 . . . . . . . . 4777 1 1120 . 1 1 94 94 ALA HB2 H 1 1.29 0.01 . 1 . . . . . . . . 4777 1 1121 . 1 1 94 94 ALA HB3 H 1 1.29 0.01 . 1 . . . . . . . . 4777 1 1122 . 1 1 94 94 ALA C C 13 180.3 0.1 . 1 . . . . . . . . 4777 1 1123 . 1 1 94 94 ALA CA C 13 54.2 0.1 . 1 . . . . . . . . 4777 1 1124 . 1 1 94 94 ALA CB C 13 17.0 0.1 . 1 . . . . . . . . 4777 1 1125 . 1 1 94 94 ALA N N 15 120.8 0.1 . 1 . . . . . . . . 4777 1 1126 . 1 1 95 95 TYR H H 1 7.85 0.01 . 1 . . . . . . . . 4777 1 1127 . 1 1 95 95 TYR HA H 1 4.14 0.01 . 1 . . . . . . . . 4777 1 1128 . 1 1 95 95 TYR HB2 H 1 3.48 0.01 . 1 . . . . . . . . 4777 1 1129 . 1 1 95 95 TYR HB3 H 1 2.96 0.01 . 1 . . . . . . . . 4777 1 1130 . 1 1 95 95 TYR HD1 H 1 6.71 0.01 . 1 . . . . . . . . 4777 1 1131 . 1 1 95 95 TYR HD2 H 1 6.71 0.01 . 1 . . . . . . . . 4777 1 1132 . 1 1 95 95 TYR HE1 H 1 6.29 0.01 . 1 . . . . . . . . 4777 1 1133 . 1 1 95 95 TYR HE2 H 1 6.29 0.01 . 1 . . . . . . . . 4777 1 1134 . 1 1 95 95 TYR C C 13 178.2 0.1 . 1 . . . . . . . . 4777 1 1135 . 1 1 95 95 TYR CA C 13 60.4 0.1 . 1 . . . . . . . . 4777 1 1136 . 1 1 95 95 TYR CB C 13 36.9 0.1 . 1 . . . . . . . . 4777 1 1137 . 1 1 95 95 TYR CD1 C 13 131.9 0.1 . 1 . . . . . . . . 4777 1 1138 . 1 1 95 95 TYR CD2 C 13 131.9 0.1 . 1 . . . . . . . . 4777 1 1139 . 1 1 95 95 TYR CE1 C 13 117.3 0.1 . 1 . . . . . . . . 4777 1 1140 . 1 1 95 95 TYR CE2 C 13 117.3 0.1 . 1 . . . . . . . . 4777 1 1141 . 1 1 95 95 TYR N N 15 118.4 0.1 . 1 . . . . . . . . 4777 1 1142 . 1 1 96 96 LEU H H 1 8.41 0.01 . 1 . . . . . . . . 4777 1 1143 . 1 1 96 96 LEU HA H 1 3.34 0.01 . 1 . . . . . . . . 4777 1 1144 . 1 1 96 96 LEU HB2 H 1 1.40 0.01 . 1 . . . . . . . . 4777 1 1145 . 1 1 96 96 LEU HB3 H 1 0.75 0.01 . 1 . . . . . . . . 4777 1 1146 . 1 1 96 96 LEU HG H 1 1.40 0.01 . 1 . . . . . . . . 4777 1 1147 . 1 1 96 96 LEU HD11 H 1 -0.43 0.01 . 1 . . . . . . . . 4777 1 1148 . 1 1 96 96 LEU HD12 H 1 -0.43 0.01 . 1 . . . . . . . . 4777 1 1149 . 1 1 96 96 LEU HD13 H 1 -0.43 0.01 . 1 . . . . . . . . 4777 1 1150 . 1 1 96 96 LEU HD21 H 1 0.25 0.01 . 1 . . . . . . . . 4777 1 1151 . 1 1 96 96 LEU HD22 H 1 0.25 0.01 . 1 . . . . . . . . 4777 1 1152 . 1 1 96 96 LEU HD23 H 1 0.25 0.01 . 1 . . . . . . . . 4777 1 1153 . 1 1 96 96 LEU C C 13 177.4 0.1 . 1 . . . . . . . . 4777 1 1154 . 1 1 96 96 LEU CA C 13 56.8 0.1 . 1 . . . . . . . . 4777 1 1155 . 1 1 96 96 LEU CB C 13 40.3 0.1 . 1 . . . . . . . . 4777 1 1156 . 1 1 96 96 LEU CG C 13 25.2 0.1 . 1 . . . . . . . . 4777 1 1157 . 1 1 96 96 LEU CD1 C 13 23.6 0.1 . 1 . . . . . . . . 4777 1 1158 . 1 1 96 96 LEU CD2 C 13 21.3 0.1 . 1 . . . . . . . . 4777 1 1159 . 1 1 96 96 LEU N N 15 119.1 0.1 . 1 . . . . . . . . 4777 1 1160 . 1 1 97 97 GLU H H 1 8.45 0.01 . 1 . . . . . . . . 4777 1 1161 . 1 1 97 97 GLU HA H 1 3.67 0.01 . 1 . . . . . . . . 4777 1 1162 . 1 1 97 97 GLU HB2 H 1 2.09 0.01 . 1 . . . . . . . . 4777 1 1163 . 1 1 97 97 GLU HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4777 1 1164 . 1 1 97 97 GLU HG2 H 1 2.12 0.01 . 1 . . . . . . . . 4777 1 1165 . 1 1 97 97 GLU HG3 H 1 2.36 0.01 . 1 . . . . . . . . 4777 1 1166 . 1 1 97 97 GLU C C 13 177.2 0.1 . 1 . . . . . . . . 4777 1 1167 . 1 1 97 97 GLU CA C 13 58.3 0.1 . 1 . . . . . . . . 4777 1 1168 . 1 1 97 97 GLU CB C 13 28.5 0.1 . 1 . . . . . . . . 4777 1 1169 . 1 1 97 97 GLU CG C 13 36.1 0.1 . 1 . . . . . . . . 4777 1 1170 . 1 1 97 97 GLU N N 15 119.9 0.1 . 1 . . . . . . . . 4777 1 1171 . 1 1 98 98 GLY H H 1 7.09 0.01 . 1 . . . . . . . . 4777 1 1172 . 1 1 98 98 GLY HA2 H 1 4.16 0.01 . 1 . . . . . . . . 4777 1 1173 . 1 1 98 98 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 4777 1 1174 . 1 1 98 98 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4777 1 1175 . 1 1 98 98 GLY CA C 13 44.4 0.1 . 1 . . . . . . . . 4777 1 1176 . 1 1 98 98 GLY N N 15 103.0 0.1 . 1 . . . . . . . . 4777 1 1177 . 1 1 99 99 GLN H H 1 7.35 0.01 . 1 . . . . . . . . 4777 1 1178 . 1 1 99 99 GLN HA H 1 4.39 0.01 . 1 . . . . . . . . 4777 1 1179 . 1 1 99 99 GLN HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4777 1 1180 . 1 1 99 99 GLN HB3 H 1 1.94 0.01 . 1 . . . . . . . . 4777 1 1181 . 1 1 99 99 GLN HG2 H 1 1.50 0.01 . 1 . . . . . . . . 4777 1 1182 . 1 1 99 99 GLN HG3 H 1 1.50 0.01 . 1 . . . . . . . . 4777 1 1183 . 1 1 99 99 GLN HE21 H 1 7.39 0.01 . 2 . . . . . . . . 4777 1 1184 . 1 1 99 99 GLN HE22 H 1 6.79 0.01 . 2 . . . . . . . . 4777 1 1185 . 1 1 99 99 GLN C C 13 173.7 0.1 . 1 . . . . . . . . 4777 1 1186 . 1 1 99 99 GLN CA C 13 52.5 0.1 . 1 . . . . . . . . 4777 1 1187 . 1 1 99 99 GLN CB C 13 26.6 0.1 . 1 . . . . . . . . 4777 1 1188 . 1 1 99 99 GLN CG C 13 31.1 0.1 . 1 . . . . . . . . 4777 1 1189 . 1 1 99 99 GLN N N 15 120.9 0.1 . 1 . . . . . . . . 4777 1 1190 . 1 1 99 99 GLN NE2 N 15 111.9 0.1 . 1 . . . . . . . . 4777 1 1191 . 1 1 100 100 GLN H H 1 7.87 0.01 . 1 . . . . . . . . 4777 1 1192 . 1 1 100 100 GLN HA H 1 4.05 0.01 . 1 . . . . . . . . 4777 1 1193 . 1 1 100 100 GLN HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4777 1 1194 . 1 1 100 100 GLN HB3 H 1 2.11 0.01 . 1 . . . . . . . . 4777 1 1195 . 1 1 100 100 GLN HG2 H 1 2.24 0.01 . 1 . . . . . . . . 4777 1 1196 . 1 1 100 100 GLN HG3 H 1 2.24 0.01 . 1 . . . . . . . . 4777 1 1197 . 1 1 100 100 GLN HE21 H 1 6.65 0.01 . 2 . . . . . . . . 4777 1 1198 . 1 1 100 100 GLN HE22 H 1 6.51 0.01 . 2 . . . . . . . . 4777 1 1199 . 1 1 100 100 GLN C C 13 180.7 0.1 . 1 . . . . . . . . 4777 1 1200 . 1 1 100 100 GLN CA C 13 57.1 0.1 . 1 . . . . . . . . 4777 1 1201 . 1 1 100 100 GLN CB C 13 30.0 0.1 . 1 . . . . . . . . 4777 1 1202 . 1 1 100 100 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . 4777 1 1203 . 1 1 100 100 GLN N N 15 126.2 0.1 . 1 . . . . . . . . 4777 1 1204 . 1 1 100 100 GLN NE2 N 15 113.5 0.1 . 1 . . . . . . . . 4777 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4777 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 $sample_1 . 4777 2 . . 2 $sample_2 . 4777 2 . . 3 $sample_3 . 4777 2 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 . 2 2 1 1 HEC HHA H 1 7.57 0.01 . 1 . . . . . . . . 4777 2 2 . 2 2 1 1 HEC HHB H 1 -0.68 0.01 . 9 . . . . . . . . 4777 2 3 . 2 2 1 1 HEC HHC H 1 3.26 0.01 . 1 . . . . . . . . 4777 2 4 . 2 2 1 1 HEC HHD H 1 0.05 0.01 . 1 . . . . . . . . 4777 2 5 . 2 2 1 1 HEC CAA C 13 -21.7 0.1 . 1 . . . . . . . . 4777 2 6 . 2 2 1 1 HEC HAA1 H 1 9.63 0.01 . 1 . . . . . . . . 4777 2 7 . 2 2 1 1 HEC HAA2 H 1 14.32 0.01 . 1 . . . . . . . . 4777 2 8 . 2 2 1 1 HEC CBA C 13 111.8 0.1 . 1 . . . . . . . . 4777 2 9 . 2 2 1 1 HEC HBA1 H 1 -1.15 0.01 . 1 . . . . . . . . 4777 2 10 . 2 2 1 1 HEC HBA2 H 1 0.45 0.01 . 1 . . . . . . . . 4777 2 11 . 2 2 1 1 HEC CAB C 13 5.3 0.1 . 1 . . . . . . . . 4777 2 12 . 2 2 1 1 HEC HAB H 1 -1.07 0.01 . 1 . . . . . . . . 4777 2 13 . 2 2 1 1 HEC HAC H 1 1.42 0.01 . 1 . . . . . . . . 4777 2 14 . 2 2 1 1 HEC CAD C 13 -4.0 0.1 . 1 . . . . . . . . 4777 2 15 . 2 2 1 1 HEC HAD1 H 1 5.30 0.01 . 1 . . . . . . . . 4777 2 16 . 2 2 1 1 HEC HAD2 H 1 -0.73 0.01 . 1 . . . . . . . . 4777 2 17 . 2 2 1 1 HEC CBD C 13 82.0 0.1 . 1 . . . . . . . . 4777 2 18 . 2 2 1 1 HEC HBD1 H 1 2.21 0.01 . 1 . . . . . . . . 4777 2 19 . 2 2 1 1 HEC HBD2 H 1 1.01 0.01 . 1 . . . . . . . . 4777 2 20 . 2 2 1 1 HEC HMA H 1 32.43 0.01 . 1 . . . . . . . . 4777 2 21 . 2 2 1 1 HEC CMB C 13 -29.6 0.1 . 1 . . . . . . . . 4777 2 22 . 2 2 1 1 HEC HMB H 1 13.12 0.01 . 1 . . . . . . . . 4777 2 23 . 2 2 1 1 HEC HMC H 1 32.27 0.01 . 1 . . . . . . . . 4777 2 24 . 2 2 1 1 HEC CMD C 13 -32.8 0.1 . 1 . . . . . . . . 4777 2 25 . 2 2 1 1 HEC HMD H 1 16.57 0.01 . 1 . . . . . . . . 4777 2 26 . 2 2 1 1 HEC CBB C 13 41.2 0.1 . 1 . . . . . . . . 4777 2 27 . 2 2 1 1 HEC HBB H 1 -1.38 0.01 . 1 . . . . . . . . 4777 2 28 . 2 2 1 1 HEC CBC C 13 90.1 0.1 . 1 . . . . . . . . 4777 2 29 . 2 2 1 1 HEC HBC H 1 2.19 0.01 . 1 . . . . . . . . 4777 2 stop_ save_