data_4471 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4471 _Entry.Title ; Complete 1H, 15N and 13C assignment of the functional domain of Paracoccus denitrificans cytochrome c552 in the reduced state ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1999-12-03 _Entry.Accession_date 1999-12-03 _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 Primoz Pristovsek . . . 4471 2 Christian Luecke . . . 4471 3 Britta Reincke . . . 4471 4 Frank Loehr . . . 4471 5 Bernd Ludwig . . . 4471 6 Heinz Rueterjans . . . 4471 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4471 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 703 4471 '13C chemical shifts' 448 4471 '15N chemical shifts' 106 4471 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 (relaxation data) added' 4471 2 . . 2001-02-28 . update author 'chemical shifts updated' 4471 3 . . 2000-04-03 . original author 'original release' 4471 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4777 'chemical shift assignments for the oxidized cytochrome c552' 4471 BMRB 5079 'relaxation data of reduced cytochrome c552' 4471 BMRB 5080 'relaxation data of oxidized cytochrome c552' 4471 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4471 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20285166 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Pristovsek, P., Luecke, C., Reincke, B., Lohr, F., Ludwig, B., and Rueterjans, H., "Letter to the Editor: 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 (2000). ; _Citation.Title ; Letter to the Editor: 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 . _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 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 Primoz Pristovsek . . . 4471 1 2 Christian Luecke . . . 4471 1 3 Britta Reincke . . . 4471 1 4 Frank Loehr . . . 4471 1 5 Bernd Ludwig . . . 4471 1 6 Heinz Rueterjans . . . 4471 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cytochromes 4471 1 'electron-transfer pathways' 4471 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4471 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10216157 _Citation.Full_citation ; Reincke, B., Thony-Meyer, L., Dannehl, C., Odenwald, A., Aidim, M., Witt, H., Ruterjans, 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. . . 4471 2 2 L. Thony-Meyer L. . . 4471 2 3 C. Dannehl C. . . 4471 2 4 A. Odenwald A. . . 4471 2 5 M. Aidim M. . . 4471 2 6 H. Witt H. . . 4471 2 7 H. Ruterjans H. . . 4471 2 8 B. Ludwig B. . . 4471 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4471 _Citation.ID 3 _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. . . 4471 3 2 M. Jetzek M. . . 4471 3 3 B. Ludwig B. . . 4471 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_cyt_c552_system _Assembly.Sf_category assembly _Assembly.Sf_framecode cyt_c552_system _Assembly.Entry_ID 4471 _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 no _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 4471 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 . . . . . 4471 1 2 'heme c' 2 $HEM . . . native . . . . . 4471 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 theoether single . 2 . 2 HEM 1 1 CAB . 1 . 1 CYS 14 14 SG . . . . . . . . . . 4471 1 2 theoether single . 2 . 2 HEM 1 1 CAC . 1 . 1 CYS 17 17 SG . . . . . . . . . . 4471 1 3 coordinative single . 2 . 2 HEM 1 1 FE . 1 . 1 HIS 18 18 NE2 . . . . . . . . . . 4471 1 4 coordinative single . 2 . 2 HEM 1 1 FE . 1 . 1 MET 78 78 SD . . . . . . . . . . 4471 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 14 14 HG . . . . 4471 1 2 . 1 1 CYS 17 17 HG . . . . 4471 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" ; 4471 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c552' system 4471 1 'cyt c552' abbreviation 4471 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' 4471 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c552 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c552 _Entity.Entry_ID 4471 _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1C7M . "Solution Structure Of The Functional Domain Of Paracoccus Denitrificans Cytochrome C552 In The Reduced State" . . . . . 100.00 100 100.00 100.00 3.45e-66 . . . . 4471 1 2 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 3.45e-66 . . . . 4471 1 3 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 3.45e-66 . . . . 4471 1 4 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 2.46e-65 . . . . 4471 1 5 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 2.46e-65 . . . . 4471 1 6 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 2.42e-65 . . . . 4471 1 7 no EMBL CAA49830 . "cytochrome C552 [Paracoccus denitrificans]" . . . . . 99.00 176 100.00 100.00 1.79e-65 . . . . 4471 1 8 no GB ABL69905 . "cytochrome c, class I [Paracoccus denitrificans PD1222]" . . . . . 99.00 176 100.00 100.00 1.60e-65 . . . . 4471 1 9 no REF WP_011748102 . "cytochrome C [Paracoccus denitrificans]" . . . . . 99.00 176 100.00 100.00 1.60e-65 . . . . 4471 1 10 no SP P54820 . "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552" . . . . . 99.00 176 100.00 100.00 1.79e-65 . . . . 4471 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 4471 1 'cyt c552' abbreviation 4471 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 . 4471 1 2 . ALA . 4471 1 3 . ASP . 4471 1 4 . PRO . 4471 1 5 . ALA . 4471 1 6 . ALA . 4471 1 7 . GLY . 4471 1 8 . GLU . 4471 1 9 . LYS . 4471 1 10 . VAL . 4471 1 11 . PHE . 4471 1 12 . GLY . 4471 1 13 . LYS . 4471 1 14 . CYS . 4471 1 15 . LYS . 4471 1 16 . ALA . 4471 1 17 . CYS . 4471 1 18 . HIS . 4471 1 19 . LYS . 4471 1 20 . LEU . 4471 1 21 . ASP . 4471 1 22 . GLY . 4471 1 23 . ASN . 4471 1 24 . ASP . 4471 1 25 . GLY . 4471 1 26 . VAL . 4471 1 27 . GLY . 4471 1 28 . PRO . 4471 1 29 . HIS . 4471 1 30 . LEU . 4471 1 31 . ASN . 4471 1 32 . GLY . 4471 1 33 . VAL . 4471 1 34 . VAL . 4471 1 35 . GLY . 4471 1 36 . ARG . 4471 1 37 . THR . 4471 1 38 . VAL . 4471 1 39 . ALA . 4471 1 40 . GLY . 4471 1 41 . VAL . 4471 1 42 . ASP . 4471 1 43 . GLY . 4471 1 44 . PHE . 4471 1 45 . ASN . 4471 1 46 . TYR . 4471 1 47 . SER . 4471 1 48 . ASP . 4471 1 49 . PRO . 4471 1 50 . MET . 4471 1 51 . LYS . 4471 1 52 . ALA . 4471 1 53 . HIS . 4471 1 54 . GLY . 4471 1 55 . GLY . 4471 1 56 . ASP . 4471 1 57 . TRP . 4471 1 58 . THR . 4471 1 59 . PRO . 4471 1 60 . GLU . 4471 1 61 . ALA . 4471 1 62 . LEU . 4471 1 63 . GLN . 4471 1 64 . GLU . 4471 1 65 . PHE . 4471 1 66 . LEU . 4471 1 67 . THR . 4471 1 68 . ASN . 4471 1 69 . PRO . 4471 1 70 . LYS . 4471 1 71 . ALA . 4471 1 72 . VAL . 4471 1 73 . VAL . 4471 1 74 . LYS . 4471 1 75 . GLY . 4471 1 76 . THR . 4471 1 77 . LYS . 4471 1 78 . MET . 4471 1 79 . ALA . 4471 1 80 . PHE . 4471 1 81 . ALA . 4471 1 82 . GLY . 4471 1 83 . LEU . 4471 1 84 . PRO . 4471 1 85 . LYS . 4471 1 86 . ILE . 4471 1 87 . GLU . 4471 1 88 . ASP . 4471 1 89 . ARG . 4471 1 90 . ALA . 4471 1 91 . ASN . 4471 1 92 . LEU . 4471 1 93 . ILE . 4471 1 94 . ALA . 4471 1 95 . TYR . 4471 1 96 . LEU . 4471 1 97 . GLU . 4471 1 98 . GLY . 4471 1 99 . GLN . 4471 1 100 . GLN . 4471 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 4471 1 . ALA 2 2 4471 1 . ASP 3 3 4471 1 . PRO 4 4 4471 1 . ALA 5 5 4471 1 . ALA 6 6 4471 1 . GLY 7 7 4471 1 . GLU 8 8 4471 1 . LYS 9 9 4471 1 . VAL 10 10 4471 1 . PHE 11 11 4471 1 . GLY 12 12 4471 1 . LYS 13 13 4471 1 . CYS 14 14 4471 1 . LYS 15 15 4471 1 . ALA 16 16 4471 1 . CYS 17 17 4471 1 . HIS 18 18 4471 1 . LYS 19 19 4471 1 . LEU 20 20 4471 1 . ASP 21 21 4471 1 . GLY 22 22 4471 1 . ASN 23 23 4471 1 . ASP 24 24 4471 1 . GLY 25 25 4471 1 . VAL 26 26 4471 1 . GLY 27 27 4471 1 . PRO 28 28 4471 1 . HIS 29 29 4471 1 . LEU 30 30 4471 1 . ASN 31 31 4471 1 . GLY 32 32 4471 1 . VAL 33 33 4471 1 . VAL 34 34 4471 1 . GLY 35 35 4471 1 . ARG 36 36 4471 1 . THR 37 37 4471 1 . VAL 38 38 4471 1 . ALA 39 39 4471 1 . GLY 40 40 4471 1 . VAL 41 41 4471 1 . ASP 42 42 4471 1 . GLY 43 43 4471 1 . PHE 44 44 4471 1 . ASN 45 45 4471 1 . TYR 46 46 4471 1 . SER 47 47 4471 1 . ASP 48 48 4471 1 . PRO 49 49 4471 1 . MET 50 50 4471 1 . LYS 51 51 4471 1 . ALA 52 52 4471 1 . HIS 53 53 4471 1 . GLY 54 54 4471 1 . GLY 55 55 4471 1 . ASP 56 56 4471 1 . TRP 57 57 4471 1 . THR 58 58 4471 1 . PRO 59 59 4471 1 . GLU 60 60 4471 1 . ALA 61 61 4471 1 . LEU 62 62 4471 1 . GLN 63 63 4471 1 . GLU 64 64 4471 1 . PHE 65 65 4471 1 . LEU 66 66 4471 1 . THR 67 67 4471 1 . ASN 68 68 4471 1 . PRO 69 69 4471 1 . LYS 70 70 4471 1 . ALA 71 71 4471 1 . VAL 72 72 4471 1 . VAL 73 73 4471 1 . LYS 74 74 4471 1 . GLY 75 75 4471 1 . THR 76 76 4471 1 . LYS 77 77 4471 1 . MET 78 78 4471 1 . ALA 79 79 4471 1 . PHE 80 80 4471 1 . ALA 81 81 4471 1 . GLY 82 82 4471 1 . LEU 83 83 4471 1 . PRO 84 84 4471 1 . LYS 85 85 4471 1 . ILE 86 86 4471 1 . GLU 87 87 4471 1 . ASP 88 88 4471 1 . ARG 89 89 4471 1 . ALA 90 90 4471 1 . ASN 91 91 4471 1 . LEU 92 92 4471 1 . ILE 93 93 4471 1 . ALA 94 94 4471 1 . TYR 95 95 4471 1 . LEU 96 96 4471 1 . GLU 97 97 4471 1 . GLY 98 98 4471 1 . GLN 99 99 4471 1 . GLN 100 100 4471 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 4471 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _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 . HEM . 4471 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 4471 _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 . Paracoccus denitrificans . . . . . . . . 13543 . . . . . . . . . . . . 4471 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 4471 _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(+) . . . . . . 4471 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 4471 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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 Mon Jul 18 13:17:06 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)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 4471 HEM InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 4471 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 4471 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 4471 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 4471 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4471 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 4471 HEM 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'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 4471 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 4471 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 4471 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 4471 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 4471 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 4471 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 4471 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 4471 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 4471 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 4471 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 4471 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 4471 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 4471 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 4471 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 4471 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 4471 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 4471 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 4471 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 4471 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 4471 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 4471 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 4471 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 4471 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 4471 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 4471 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 4471 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 4471 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 4471 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 4471 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 4471 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 4471 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 4471 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 4471 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 4471 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 4471 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 4471 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 4471 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 4471 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 4471 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 4471 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 4471 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 4471 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 4471 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 4471 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 4471 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 4471 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 4471 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 4471 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 4471 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 4471 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 4471 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 4471 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 4471 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 4471 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 4471 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 4471 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 4471 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 4471 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 4471 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 4471 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 4471 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 4471 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 4471 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 4471 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 4471 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 4471 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 4471 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 4471 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 4471 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 4471 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 4471 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 4471 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 4471 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 4471 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 4471 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 4471 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 4471 HEM 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 CHA C1A yes N 1 . 4471 HEM 2 . DOUB CHA C4D yes N 2 . 4471 HEM 3 . SING CHA HHA no N 3 . 4471 HEM 4 . SING CHB C4A yes N 4 . 4471 HEM 5 . DOUB CHB C1B yes N 5 . 4471 HEM 6 . SING CHB HHB no N 6 . 4471 HEM 7 . SING CHC C4B yes N 7 . 4471 HEM 8 . DOUB CHC C1C yes N 8 . 4471 HEM 9 . SING CHC HHC no N 9 . 4471 HEM 10 . DOUB CHD C4C yes N 10 . 4471 HEM 11 . SING CHD C1D yes N 11 . 4471 HEM 12 . SING CHD HHD no N 12 . 4471 HEM 13 . DOUB C1A C2A yes N 13 . 4471 HEM 14 . SING C1A NA yes N 14 . 4471 HEM 15 . SING C2A C3A yes N 15 . 4471 HEM 16 . SING C2A CAA no N 16 . 4471 HEM 17 . DOUB C3A C4A yes N 17 . 4471 HEM 18 . SING C3A CMA no N 18 . 4471 HEM 19 . SING C4A NA yes N 19 . 4471 HEM 20 . SING CMA HMA no N 20 . 4471 HEM 21 . SING CMA HMAA no N 21 . 4471 HEM 22 . SING CMA HMAB no N 22 . 4471 HEM 23 . SING CAA CBA no N 23 . 4471 HEM 24 . SING CAA HAA no N 24 . 4471 HEM 25 . SING CAA HAAA no N 25 . 4471 HEM 26 . SING CBA CGA no N 26 . 4471 HEM 27 . SING CBA HBA no N 27 . 4471 HEM 28 . SING CBA HBAA no N 28 . 4471 HEM 29 . DOUB CGA O1A no N 29 . 4471 HEM 30 . SING CGA O2A no N 30 . 4471 HEM 31 . SING C1B C2B no N 31 . 4471 HEM 32 . SING C1B NB yes N 32 . 4471 HEM 33 . DOUB C2B C3B yes N 33 . 4471 HEM 34 . SING C2B CMB yes N 34 . 4471 HEM 35 . SING C3B C4B no N 35 . 4471 HEM 36 . SING C3B CAB yes N 36 . 4471 HEM 37 . DOUB C4B NB no N 37 . 4471 HEM 38 . SING CMB HMB yes N 38 . 4471 HEM 39 . SING CMB HMBA no N 39 . 4471 HEM 40 . SING CMB HMBB no N 40 . 4471 HEM 41 . DOUB CAB CBB no N 41 . 4471 HEM 42 . SING CAB HAB no N 42 . 4471 HEM 43 . SING CBB HBB no N 43 . 4471 HEM 44 . SING CBB HBBA no N 44 . 4471 HEM 45 . SING C1C C2C no N 45 . 4471 HEM 46 . SING C1C NC yes N 46 . 4471 HEM 47 . DOUB C2C C3C yes N 47 . 4471 HEM 48 . SING C2C CMC yes N 48 . 4471 HEM 49 . SING C3C C4C no N 49 . 4471 HEM 50 . SING C3C CAC yes N 50 . 4471 HEM 51 . SING C4C NC no N 51 . 4471 HEM 52 . SING CMC HMC yes N 52 . 4471 HEM 53 . SING CMC HMCA no N 53 . 4471 HEM 54 . SING CMC HMCB no N 54 . 4471 HEM 55 . DOUB CAC CBC no N 55 . 4471 HEM 56 . SING CAC HAC no N 56 . 4471 HEM 57 . SING CBC HBC no N 57 . 4471 HEM 58 . SING CBC HBCA no N 58 . 4471 HEM 59 . SING C1D C2D no N 59 . 4471 HEM 60 . DOUB C1D ND yes N 60 . 4471 HEM 61 . DOUB C2D C3D yes N 61 . 4471 HEM 62 . SING C2D CMD yes N 62 . 4471 HEM 63 . SING C3D C4D no N 63 . 4471 HEM 64 . SING C3D CAD yes N 64 . 4471 HEM 65 . SING C4D ND no N 65 . 4471 HEM 66 . SING CMD HMD yes N 66 . 4471 HEM 67 . SING CMD HMDA no N 67 . 4471 HEM 68 . SING CMD HMDB no N 68 . 4471 HEM 69 . SING CAD CBD no N 69 . 4471 HEM 70 . SING CAD HAD no N 70 . 4471 HEM 71 . SING CAD HADA no N 71 . 4471 HEM 72 . SING CBD CGD no N 72 . 4471 HEM 73 . SING CBD HBD no N 73 . 4471 HEM 74 . SING CBD HBDA no N 74 . 4471 HEM 75 . DOUB CGD O1D no N 75 . 4471 HEM 76 . SING CGD O2D no N 76 . 4471 HEM 77 . SING O2A H2A no N 77 . 4471 HEM 78 . SING O2D H2D no N 78 . 4471 HEM 79 . SING FE NA no N 79 . 4471 HEM 80 . SING FE NB no N 80 . 4471 HEM 81 . SING FE NC no N 81 . 4471 HEM 82 . SING FE ND no N 82 . 4471 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4471 _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 . . . . 4471 1 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 4471 1 3 D2O . . . . . . . 10 . . % . . . . 4471 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4471 _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 . . . . 4471 2 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 4471 2 3 D2O . . . . . . . 10 . . % . . . . 4471 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4471 _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 . . . . 4471 3 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 4471 3 3 D2O . . . . . . . 10 . . % . . . . 4471 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 4471 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'small excess sodium dithionite as reducing agent' 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 5.5 0.2 n/a 4471 1 temperature 298 0.1 K 4471 1 stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Software.Sf_category software _Software.Sf_framecode XWIN-NMR _Software.Entry_ID 4471 _Software.ID 1 _Software.Name XWIN-NMR _Software.Version 1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection and processing' 4471 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 4471 _Software.ID 2 _Software.Name AURELIA _Software.Version 2.5.9 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4471 2 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4471 _Software.ID 3 _Software.Name FELIX _Software.Version 97 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4471 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4471 _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 4471 _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 4471 _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 . . . 4471 1 2 NMR_spectrometer_2 Bruker DMX . 600 . . . 4471 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 4471 _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 . . . . . . . . . . . . . . . . . . . . . 4471 1 2 '1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 3 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 4 '1H-15N HTQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 5 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 6 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 7 HNCACB . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 8 CC(CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 9 (HCA)CO(CA)NH . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 10 '1H-13C HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 1 11 '1H-13C NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4471 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 4471 _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 4471 _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 4471 _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 4471 _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 4471 _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 4471 _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 4471 _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 4471 _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 4471 _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 4471 _NMR_spec_expt.ID 10 _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4471 _NMR_spec_expt.ID 11 _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_ #################### # 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 4471 _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 . . . . . . . . . 4471 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4471 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4471 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 4471 _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' . . . 4471 1 2 '1H-1H NOESY' . . . 4471 1 3 '1H-15N HSQC' . . . 4471 1 4 '1H-15N HTQC' . . . 4471 1 5 '1H-15N TOCSY-HSQC' . . . 4471 1 6 '1H-15N NOESY-HSQC' . . . 4471 1 7 HNCACB . . . 4471 1 8 CC(CO)NH-TOCSY . . . 4471 1 9 (HCA)CO(CA)NH . . . 4471 1 10 '1H-13C HSQC' . . . 4471 1 11 '1H-13C NOESY-HSQC' . . . 4471 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 4.17 0.01 . 1 . . . . . . . . 4471 1 2 . 1 1 1 1 MET HB2 H 1 2.22 0.01 . 1 . . . . . . . . 4471 1 3 . 1 1 1 1 MET HB3 H 1 2.22 0.01 . 1 . . . . . . . . 4471 1 4 . 1 1 1 1 MET HG2 H 1 2.71 0.01 . 1 . . . . . . . . 4471 1 5 . 1 1 1 1 MET HG3 H 1 2.71 0.01 . 1 . . . . . . . . 4471 1 6 . 1 1 1 1 MET HE1 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 7 . 1 1 1 1 MET HE2 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 8 . 1 1 1 1 MET HE3 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 9 . 1 1 1 1 MET C C 13 171.9 0.1 . 1 . . . . . . . . 4471 1 10 . 1 1 1 1 MET CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 11 . 1 1 1 1 MET CB C 13 32.8 0.1 . 1 . . . . . . . . 4471 1 12 . 1 1 1 1 MET CG C 13 30.7 0.1 . 1 . . . . . . . . 4471 1 13 . 1 1 1 1 MET CE C 13 16.8 0.1 . 1 . . . . . . . . 4471 1 14 . 1 1 2 2 ALA H H 1 8.78 0.01 . 1 . . . . . . . . 4471 1 15 . 1 1 2 2 ALA HA H 1 4.49 0.01 . 1 . . . . . . . . 4471 1 16 . 1 1 2 2 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 17 . 1 1 2 2 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 18 . 1 1 2 2 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 19 . 1 1 2 2 ALA C C 13 175.7 0.1 . 1 . . . . . . . . 4471 1 20 . 1 1 2 2 ALA CA C 13 52.5 0.1 . 1 . . . . . . . . 4471 1 21 . 1 1 2 2 ALA CB C 13 19.6 0.1 . 1 . . . . . . . . 4471 1 22 . 1 1 2 2 ALA N N 15 127.2 0.1 . 1 . . . . . . . . 4471 1 23 . 1 1 3 3 ASP H H 1 8.35 0.01 . 1 . . . . . . . . 4471 1 24 . 1 1 3 3 ASP HA H 1 5.23 0.01 . 1 . . . . . . . . 4471 1 25 . 1 1 3 3 ASP HB2 H 1 2.87 0.01 . 1 . . . . . . . . 4471 1 26 . 1 1 3 3 ASP HB3 H 1 2.63 0.01 . 1 . . . . . . . . 4471 1 27 . 1 1 3 3 ASP C C 13 174.9 0.1 . 1 . . . . . . . . 4471 1 28 . 1 1 3 3 ASP CA C 13 50.4 0.1 . 1 . . . . . . . . 4471 1 29 . 1 1 3 3 ASP CB C 13 41.9 0.1 . 1 . . . . . . . . 4471 1 30 . 1 1 3 3 ASP N N 15 119.9 0.1 . 1 . . . . . . . . 4471 1 31 . 1 1 4 4 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 32 . 1 1 4 4 PRO HB2 H 1 2.30 0.01 . 1 . . . . . . . . 4471 1 33 . 1 1 4 4 PRO HB3 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 34 . 1 1 4 4 PRO HG2 H 1 2.25 0.01 . 1 . . . . . . . . 4471 1 35 . 1 1 4 4 PRO HG3 H 1 2.07 0.01 . 1 . . . . . . . . 4471 1 36 . 1 1 4 4 PRO HD2 H 1 3.82 0.01 . 1 . . . . . . . . 4471 1 37 . 1 1 4 4 PRO HD3 H 1 4.19 0.01 . 1 . . . . . . . . 4471 1 38 . 1 1 4 4 PRO C C 13 178.0 0.1 . 1 . . . . . . . . 4471 1 39 . 1 1 4 4 PRO CA C 13 64.8 0.1 . 1 . . . . . . . . 4471 1 40 . 1 1 4 4 PRO CB C 13 31.9 0.1 . 1 . . . . . . . . 4471 1 41 . 1 1 4 4 PRO CG C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 42 . 1 1 4 4 PRO CD C 13 51.0 0.1 . 1 . . . . . . . . 4471 1 43 . 1 1 5 5 ALA H H 1 7.96 0.01 . 1 . . . . . . . . 4471 1 44 . 1 1 5 5 ALA HA H 1 4.26 0.01 . 1 . . . . . . . . 4471 1 45 . 1 1 5 5 ALA HB1 H 1 1.52 0.01 . 1 . . . . . . . . 4471 1 46 . 1 1 5 5 ALA HB2 H 1 1.52 0.01 . 1 . . . . . . . . 4471 1 47 . 1 1 5 5 ALA HB3 H 1 1.52 0.01 . 1 . . . . . . . . 4471 1 48 . 1 1 5 5 ALA C C 13 180.9 0.1 . 1 . . . . . . . . 4471 1 49 . 1 1 5 5 ALA CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 50 . 1 1 5 5 ALA CB C 13 17.9 0.1 . 1 . . . . . . . . 4471 1 51 . 1 1 5 5 ALA N N 15 122.4 0.1 . 1 . . . . . . . . 4471 1 52 . 1 1 6 6 ALA H H 1 7.28 0.01 . 1 . . . . . . . . 4471 1 53 . 1 1 6 6 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 4471 1 54 . 1 1 6 6 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 4471 1 55 . 1 1 6 6 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 4471 1 56 . 1 1 6 6 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4471 1 57 . 1 1 6 6 ALA C C 13 182.1 0.1 . 1 . . . . . . . . 4471 1 58 . 1 1 6 6 ALA CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 59 . 1 1 6 6 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 4471 1 60 . 1 1 6 6 ALA N N 15 122.0 0.1 . 1 . . . . . . . . 4471 1 61 . 1 1 7 7 GLY H H 1 8.36 0.01 . 1 . . . . . . . . 4471 1 62 . 1 1 7 7 GLY HA2 H 1 3.50 0.01 . 1 . . . . . . . . 4471 1 63 . 1 1 7 7 GLY HA3 H 1 4.08 0.01 . 1 . . . . . . . . 4471 1 64 . 1 1 7 7 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4471 1 65 . 1 1 7 7 GLY CA C 13 46.1 0.1 . 1 . . . . . . . . 4471 1 66 . 1 1 7 7 GLY N N 15 107.3 0.1 . 1 . . . . . . . . 4471 1 67 . 1 1 8 8 GLU H H 1 7.74 0.01 . 1 . . . . . . . . 4471 1 68 . 1 1 8 8 GLU HA H 1 2.38 0.01 . 1 . . . . . . . . 4471 1 69 . 1 1 8 8 GLU HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 70 . 1 1 8 8 GLU HB3 H 1 2.00 0.01 . 1 . . . . . . . . 4471 1 71 . 1 1 8 8 GLU HG2 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 72 . 1 1 8 8 GLU HG3 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 73 . 1 1 8 8 GLU C C 13 178.2 0.1 . 1 . . . . . . . . 4471 1 74 . 1 1 8 8 GLU CA C 13 59.0 0.1 . 1 . . . . . . . . 4471 1 75 . 1 1 8 8 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 76 . 1 1 8 8 GLU CG C 13 35.4 0.1 . 1 . . . . . . . . 4471 1 77 . 1 1 8 8 GLU N N 15 123.3 0.1 . 1 . . . . . . . . 4471 1 78 . 1 1 9 9 LYS H H 1 6.97 0.01 . 1 . . . . . . . . 4471 1 79 . 1 1 9 9 LYS HA H 1 4.11 0.01 . 1 . . . . . . . . 4471 1 80 . 1 1 9 9 LYS HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 81 . 1 1 9 9 LYS HB3 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 82 . 1 1 9 9 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 4471 1 83 . 1 1 9 9 LYS HG3 H 1 1.49 0.01 . 2 . . . . . . . . 4471 1 84 . 1 1 9 9 LYS HD2 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 85 . 1 1 9 9 LYS HD3 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 86 . 1 1 9 9 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 4471 1 87 . 1 1 9 9 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . 4471 1 88 . 1 1 9 9 LYS C C 13 181.3 0.1 . 1 . . . . . . . . 4471 1 89 . 1 1 9 9 LYS CA C 13 58.7 0.1 . 1 . . . . . . . . 4471 1 90 . 1 1 9 9 LYS CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 91 . 1 1 9 9 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . 4471 1 92 . 1 1 9 9 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 93 . 1 1 9 9 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 94 . 1 1 9 9 LYS N N 15 116.4 0.1 . 1 . . . . . . . . 4471 1 95 . 1 1 10 10 VAL H H 1 7.67 0.01 . 1 . . . . . . . . 4471 1 96 . 1 1 10 10 VAL HA H 1 3.82 0.01 . 1 . . . . . . . . 4471 1 97 . 1 1 10 10 VAL HB H 1 2.48 0.01 . 1 . . . . . . . . 4471 1 98 . 1 1 10 10 VAL HG11 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 99 . 1 1 10 10 VAL HG12 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 100 . 1 1 10 10 VAL HG13 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 101 . 1 1 10 10 VAL HG21 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 102 . 1 1 10 10 VAL HG22 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 103 . 1 1 10 10 VAL HG23 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 104 . 1 1 10 10 VAL C C 13 176.8 0.1 . 1 . . . . . . . . 4471 1 105 . 1 1 10 10 VAL CA C 13 66.0 0.1 . 1 . . . . . . . . 4471 1 106 . 1 1 10 10 VAL CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 107 . 1 1 10 10 VAL CG1 C 13 23.9 0.1 . 1 . . . . . . . . 4471 1 108 . 1 1 10 10 VAL CG2 C 13 22.1 0.1 . 1 . . . . . . . . 4471 1 109 . 1 1 10 10 VAL N N 15 122.8 0.1 . 1 . . . . . . . . 4471 1 110 . 1 1 11 11 PHE H H 1 8.00 0.01 . 1 . . . . . . . . 4471 1 111 . 1 1 11 11 PHE HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 112 . 1 1 11 11 PHE HB2 H 1 3.01 0.01 . 1 . . . . . . . . 4471 1 113 . 1 1 11 11 PHE HB3 H 1 3.14 0.01 . 1 . . . . . . . . 4471 1 114 . 1 1 11 11 PHE HD1 H 1 7.21 0.01 . 1 . . . . . . . . 4471 1 115 . 1 1 11 11 PHE HD2 H 1 7.21 0.01 . 1 . . . . . . . . 4471 1 116 . 1 1 11 11 PHE HE1 H 1 6.78 0.01 . 1 . . . . . . . . 4471 1 117 . 1 1 11 11 PHE HE2 H 1 6.78 0.01 . 1 . . . . . . . . 4471 1 118 . 1 1 11 11 PHE HZ H 1 6.25 0.01 . 1 . . . . . . . . 4471 1 119 . 1 1 11 11 PHE C C 13 176.3 0.1 . 1 . . . . . . . . 4471 1 120 . 1 1 11 11 PHE CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 121 . 1 1 11 11 PHE CB C 13 38.7 0.1 . 1 . . . . . . . . 4471 1 122 . 1 1 11 11 PHE CD1 C 13 132.5 0.1 . 1 . . . . . . . . 4471 1 123 . 1 1 11 11 PHE CD2 C 13 132.5 0.1 . 1 . . . . . . . . 4471 1 124 . 1 1 11 11 PHE CE1 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 125 . 1 1 11 11 PHE CE2 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 126 . 1 1 11 11 PHE CZ C 13 128.4 0.1 . 1 . . . . . . . . 4471 1 127 . 1 1 11 11 PHE N N 15 118.2 0.1 . 1 . . . . . . . . 4471 1 128 . 1 1 12 12 GLY H H 1 7.89 0.01 . 1 . . . . . . . . 4471 1 129 . 1 1 12 12 GLY HA2 H 1 3.79 0.01 . 1 . . . . . . . . 4471 1 130 . 1 1 12 12 GLY HA3 H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 131 . 1 1 12 12 GLY C C 13 176.3 0.1 . 1 . . . . . . . . 4471 1 132 . 1 1 12 12 GLY CA C 13 47.7 0.1 . 1 . . . . . . . . 4471 1 133 . 1 1 12 12 GLY N N 15 107.0 0.1 . 1 . . . . . . . . 4471 1 134 . 1 1 13 13 LYS H H 1 8.56 0.01 . 1 . . . . . . . . 4471 1 135 . 1 1 13 13 LYS HA H 1 4.54 0.01 . 1 . . . . . . . . 4471 1 136 . 1 1 13 13 LYS HB2 H 1 2.38 0.01 . 1 . . . . . . . . 4471 1 137 . 1 1 13 13 LYS HB3 H 1 2.53 0.01 . 1 . . . . . . . . 4471 1 138 . 1 1 13 13 LYS HG2 H 1 2.01 0.01 . 1 . . . . . . . . 4471 1 139 . 1 1 13 13 LYS HG3 H 1 1.92 0.01 . 1 . . . . . . . . 4471 1 140 . 1 1 13 13 LYS HD2 H 1 2.10 0.01 . 2 . . . . . . . . 4471 1 141 . 1 1 13 13 LYS HD3 H 1 2.02 0.01 . 2 . . . . . . . . 4471 1 142 . 1 1 13 13 LYS HE2 H 1 3.26 0.01 . 1 . . . . . . . . 4471 1 143 . 1 1 13 13 LYS HE3 H 1 3.26 0.01 . 1 . . . . . . . . 4471 1 144 . 1 1 13 13 LYS C C 13 176.9 0.1 . 1 . . . . . . . . 4471 1 145 . 1 1 13 13 LYS CA C 13 58.5 0.1 . 1 . . . . . . . . 4471 1 146 . 1 1 13 13 LYS CB C 13 33.4 0.1 . 1 . . . . . . . . 4471 1 147 . 1 1 13 13 LYS CG C 13 26.5 0.1 . 1 . . . . . . . . 4471 1 148 . 1 1 13 13 LYS CD C 13 29.9 0.1 . 1 . . . . . . . . 4471 1 149 . 1 1 13 13 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 150 . 1 1 13 13 LYS N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 151 . 1 1 14 14 CYS H H 1 8.13 0.01 . 1 . . . . . . . . 4471 1 152 . 1 1 14 14 CYS HA H 1 5.19 0.01 . 1 . . . . . . . . 4471 1 153 . 1 1 14 14 CYS HB2 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 154 . 1 1 14 14 CYS HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4471 1 155 . 1 1 14 14 CYS C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 156 . 1 1 14 14 CYS CA C 13 53.5 0.1 . 1 . . . . . . . . 4471 1 157 . 1 1 14 14 CYS CB C 13 34.5 0.1 . 1 . . . . . . . . 4471 1 158 . 1 1 14 14 CYS N N 15 117.3 0.1 . 1 . . . . . . . . 4471 1 159 . 1 1 15 15 LYS H H 1 6.81 0.01 . 1 . . . . . . . . 4471 1 160 . 1 1 15 15 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4471 1 161 . 1 1 15 15 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4471 1 162 . 1 1 15 15 LYS HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 163 . 1 1 15 15 LYS HG2 H 1 1.54 0.01 . 1 . . . . . . . . 4471 1 164 . 1 1 15 15 LYS HG3 H 1 1.40 0.01 . 1 . . . . . . . . 4471 1 165 . 1 1 15 15 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 4471 1 166 . 1 1 15 15 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 4471 1 167 . 1 1 15 15 LYS HE2 H 1 3.08 0.01 . 1 . . . . . . . . 4471 1 168 . 1 1 15 15 LYS HE3 H 1 3.08 0.01 . 1 . . . . . . . . 4471 1 169 . 1 1 15 15 LYS C C 13 175.9 0.1 . 1 . . . . . . . . 4471 1 170 . 1 1 15 15 LYS CA C 13 58.2 0.1 . 1 . . . . . . . . 4471 1 171 . 1 1 15 15 LYS CB C 13 32.7 0.1 . 1 . . . . . . . . 4471 1 172 . 1 1 15 15 LYS CG C 13 24.4 0.1 . 1 . . . . . . . . 4471 1 173 . 1 1 15 15 LYS CD C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 174 . 1 1 15 15 LYS CE C 13 41.9 0.1 . 1 . . . . . . . . 4471 1 175 . 1 1 15 15 LYS N N 15 116.6 0.1 . 1 . . . . . . . . 4471 1 176 . 1 1 16 16 ALA H H 1 8.53 0.01 . 1 . . . . . . . . 4471 1 177 . 1 1 16 16 ALA HA H 1 4.09 0.01 . 1 . . . . . . . . 4471 1 178 . 1 1 16 16 ALA HB1 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 179 . 1 1 16 16 ALA HB2 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 180 . 1 1 16 16 ALA HB3 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 181 . 1 1 16 16 ALA C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 182 . 1 1 16 16 ALA CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 183 . 1 1 16 16 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 4471 1 184 . 1 1 16 16 ALA N N 15 120.8 0.1 . 1 . . . . . . . . 4471 1 185 . 1 1 17 17 CYS H H 1 6.80 0.01 . 1 . . . . . . . . 4471 1 186 . 1 1 17 17 CYS HA H 1 4.30 0.01 . 1 . . . . . . . . 4471 1 187 . 1 1 17 17 CYS HB2 H 1 0.62 0.01 . 1 . . . . . . . . 4471 1 188 . 1 1 17 17 CYS HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 189 . 1 1 17 17 CYS C C 13 171.7 0.1 . 1 . . . . . . . . 4471 1 190 . 1 1 17 17 CYS CA C 13 54.1 0.1 . 1 . . . . . . . . 4471 1 191 . 1 1 17 17 CYS CB C 13 38.4 0.1 . 1 . . . . . . . . 4471 1 192 . 1 1 17 17 CYS N N 15 111.4 0.1 . 1 . . . . . . . . 4471 1 193 . 1 1 18 18 HIS H H 1 6.56 0.01 . 1 . . . . . . . . 4471 1 194 . 1 1 18 18 HIS HA H 1 3.36 0.01 . 1 . . . . . . . . 4471 1 195 . 1 1 18 18 HIS HB2 H 1 0.92 0.01 . 1 . . . . . . . . 4471 1 196 . 1 1 18 18 HIS HB3 H 1 0.84 0.01 . 1 . . . . . . . . 4471 1 197 . 1 1 18 18 HIS HD1 H 1 9.51 0.01 . 1 . . . . . . . . 4471 1 198 . 1 1 18 18 HIS HD2 H 1 0.09 0.01 . 1 . . . . . . . . 4471 1 199 . 1 1 18 18 HIS HE1 H 1 0.53 0.01 . 1 . . . . . . . . 4471 1 200 . 1 1 18 18 HIS C C 13 172.7 0.1 . 1 . . . . . . . . 4471 1 201 . 1 1 18 18 HIS CA C 13 53.4 0.1 . 1 . . . . . . . . 4471 1 202 . 1 1 18 18 HIS CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 203 . 1 1 18 18 HIS CD2 C 13 127.3 0.1 . 1 . . . . . . . . 4471 1 204 . 1 1 18 18 HIS CE1 C 13 134.8 0.1 . 1 . . . . . . . . 4471 1 205 . 1 1 18 18 HIS N N 15 114.1 0.1 . 1 . . . . . . . . 4471 1 206 . 1 1 18 18 HIS ND1 N 15 165.9 0.1 . 1 . . . . . . . . 4471 1 207 . 1 1 19 19 LYS H H 1 7.79 0.01 . 1 . . . . . . . . 4471 1 208 . 1 1 19 19 LYS HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 209 . 1 1 19 19 LYS HB2 H 1 1.72 0.01 . 1 . . . . . . . . 4471 1 210 . 1 1 19 19 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 4471 1 211 . 1 1 19 19 LYS HG2 H 1 1.19 0.01 . 1 . . . . . . . . 4471 1 212 . 1 1 19 19 LYS HG3 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 213 . 1 1 19 19 LYS HD2 H 1 1.67 0.01 . 2 . . . . . . . . 4471 1 214 . 1 1 19 19 LYS HD3 H 1 1.36 0.01 . 2 . . . . . . . . 4471 1 215 . 1 1 19 19 LYS HE2 H 1 2.84 0.01 . 2 . . . . . . . . 4471 1 216 . 1 1 19 19 LYS HE3 H 1 2.76 0.01 . 2 . . . . . . . . 4471 1 217 . 1 1 19 19 LYS C C 13 176.7 0.1 . 1 . . . . . . . . 4471 1 218 . 1 1 19 19 LYS CA C 13 53.5 0.1 . 1 . . . . . . . . 4471 1 219 . 1 1 19 19 LYS CB C 13 36.2 0.1 . 1 . . . . . . . . 4471 1 220 . 1 1 19 19 LYS CG C 13 25.2 0.1 . 1 . . . . . . . . 4471 1 221 . 1 1 19 19 LYS CD C 13 28.7 0.1 . 1 . . . . . . . . 4471 1 222 . 1 1 19 19 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 223 . 1 1 19 19 LYS N N 15 117.7 0.1 . 1 . . . . . . . . 4471 1 224 . 1 1 20 20 LEU H H 1 8.50 0.01 . 1 . . . . . . . . 4471 1 225 . 1 1 20 20 LEU HA H 1 4.59 0.01 . 1 . . . . . . . . 4471 1 226 . 1 1 20 20 LEU HB2 H 1 1.28 0.01 . 1 . . . . . . . . 4471 1 227 . 1 1 20 20 LEU HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 228 . 1 1 20 20 LEU HG H 1 0.95 0.01 . 1 . . . . . . . . 4471 1 229 . 1 1 20 20 LEU HD11 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 230 . 1 1 20 20 LEU HD12 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 231 . 1 1 20 20 LEU HD13 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 232 . 1 1 20 20 LEU HD21 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 233 . 1 1 20 20 LEU HD22 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 234 . 1 1 20 20 LEU HD23 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 235 . 1 1 20 20 LEU C C 13 175.3 0.1 . 1 . . . . . . . . 4471 1 236 . 1 1 20 20 LEU CA C 13 53.2 0.1 . 1 . . . . . . . . 4471 1 237 . 1 1 20 20 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 238 . 1 1 20 20 LEU CG C 13 25.9 0.1 . 1 . . . . . . . . 4471 1 239 . 1 1 20 20 LEU CD1 C 13 25.9 0.1 . 1 . . . . . . . . 4471 1 240 . 1 1 20 20 LEU CD2 C 13 22.9 0.1 . 1 . . . . . . . . 4471 1 241 . 1 1 20 20 LEU N N 15 117.7 0.1 . 1 . . . . . . . . 4471 1 242 . 1 1 21 21 ASP H H 1 7.39 0.01 . 1 . . . . . . . . 4471 1 243 . 1 1 21 21 ASP HA H 1 4.59 0.01 . 1 . . . . . . . . 4471 1 244 . 1 1 21 21 ASP HB2 H 1 3.08 0.01 . 1 . . . . . . . . 4471 1 245 . 1 1 21 21 ASP HB3 H 1 2.40 0.01 . 1 . . . . . . . . 4471 1 246 . 1 1 21 21 ASP C C 13 177.3 0.1 . 1 . . . . . . . . 4471 1 247 . 1 1 21 21 ASP CA C 13 52.2 0.1 . 1 . . . . . . . . 4471 1 248 . 1 1 21 21 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 4471 1 249 . 1 1 21 21 ASP N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 250 . 1 1 22 22 GLY H H 1 7.62 0.01 . 1 . . . . . . . . 4471 1 251 . 1 1 22 22 GLY HA2 H 1 2.72 0.01 . 1 . . . . . . . . 4471 1 252 . 1 1 22 22 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . 4471 1 253 . 1 1 22 22 GLY C C 13 172.8 0.1 . 1 . . . . . . . . 4471 1 254 . 1 1 22 22 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4471 1 255 . 1 1 22 22 GLY N N 15 104.3 0.1 . 1 . . . . . . . . 4471 1 256 . 1 1 23 23 ASN H H 1 7.55 0.01 . 1 . . . . . . . . 4471 1 257 . 1 1 23 23 ASN HA H 1 4.61 0.01 . 1 . . . . . . . . 4471 1 258 . 1 1 23 23 ASN HB2 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 259 . 1 1 23 23 ASN HB3 H 1 2.39 0.01 . 1 . . . . . . . . 4471 1 260 . 1 1 23 23 ASN HD21 H 1 6.85 0.01 . 1 . . . . . . . . 4471 1 261 . 1 1 23 23 ASN HD22 H 1 7.24 0.01 . 1 . . . . . . . . 4471 1 262 . 1 1 23 23 ASN C C 13 174.2 0.1 . 1 . . . . . . . . 4471 1 263 . 1 1 23 23 ASN CA C 13 53.2 0.1 . 1 . . . . . . . . 4471 1 264 . 1 1 23 23 ASN CB C 13 39.7 0.1 . 1 . . . . . . . . 4471 1 265 . 1 1 23 23 ASN N N 15 117.3 0.1 . 1 . . . . . . . . 4471 1 266 . 1 1 23 23 ASN ND2 N 15 115.7 0.1 . 1 . . . . . . . . 4471 1 267 . 1 1 24 24 ASP H H 1 9.01 0.01 . 1 . . . . . . . . 4471 1 268 . 1 1 24 24 ASP HA H 1 4.43 0.01 . 1 . . . . . . . . 4471 1 269 . 1 1 24 24 ASP HB2 H 1 2.72 0.01 . 1 . . . . . . . . 4471 1 270 . 1 1 24 24 ASP HB3 H 1 2.53 0.01 . 1 . . . . . . . . 4471 1 271 . 1 1 24 24 ASP C C 13 174.5 0.1 . 1 . . . . . . . . 4471 1 272 . 1 1 24 24 ASP CA C 13 54.0 0.1 . 1 . . . . . . . . 4471 1 273 . 1 1 24 24 ASP CB C 13 42.7 0.1 . 1 . . . . . . . . 4471 1 274 . 1 1 24 24 ASP N N 15 123.3 0.1 . 1 . . . . . . . . 4471 1 275 . 1 1 25 25 GLY H H 1 7.27 0.01 . 1 . . . . . . . . 4471 1 276 . 1 1 25 25 GLY HA2 H 1 4.21 0.01 . 1 . . . . . . . . 4471 1 277 . 1 1 25 25 GLY HA3 H 1 3.44 0.01 . 1 . . . . . . . . 4471 1 278 . 1 1 25 25 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4471 1 279 . 1 1 25 25 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 4471 1 280 . 1 1 25 25 GLY N N 15 112.7 0.1 . 1 . . . . . . . . 4471 1 281 . 1 1 26 26 VAL H H 1 8.59 0.01 . 1 . . . . . . . . 4471 1 282 . 1 1 26 26 VAL HA H 1 3.78 0.01 . 1 . . . . . . . . 4471 1 283 . 1 1 26 26 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 4471 1 284 . 1 1 26 26 VAL HG11 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 285 . 1 1 26 26 VAL HG12 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 286 . 1 1 26 26 VAL HG13 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 287 . 1 1 26 26 VAL HG21 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 288 . 1 1 26 26 VAL HG22 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 289 . 1 1 26 26 VAL HG23 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 290 . 1 1 26 26 VAL C C 13 175.9 0.1 . 1 . . . . . . . . 4471 1 291 . 1 1 26 26 VAL CA C 13 67.0 0.1 . 1 . . . . . . . . 4471 1 292 . 1 1 26 26 VAL CB C 13 32.4 0.1 . 1 . . . . . . . . 4471 1 293 . 1 1 26 26 VAL CG1 C 13 21.4 0.1 . 1 . . . . . . . . 4471 1 294 . 1 1 26 26 VAL CG2 C 13 22.4 0.1 . 1 . . . . . . . . 4471 1 295 . 1 1 26 26 VAL N N 15 131.7 0.1 . 1 . . . . . . . . 4471 1 296 . 1 1 27 27 GLY H H 1 7.20 0.01 . 1 . . . . . . . . 4471 1 297 . 1 1 27 27 GLY HA2 H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 298 . 1 1 27 27 GLY HA3 H 1 -0.19 0.01 . 1 . . . . . . . . 4471 1 299 . 1 1 27 27 GLY C C 13 171.3 0.1 . 1 . . . . . . . . 4471 1 300 . 1 1 27 27 GLY CA C 13 40.5 0.1 . 1 . . . . . . . . 4471 1 301 . 1 1 27 27 GLY N N 15 99.7 0.1 . 1 . . . . . . . . 4471 1 302 . 1 1 28 28 PRO HA H 1 3.56 0.01 . 1 . . . . . . . . 4471 1 303 . 1 1 28 28 PRO HB2 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 304 . 1 1 28 28 PRO HB3 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 305 . 1 1 28 28 PRO HG2 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 306 . 1 1 28 28 PRO HG3 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 307 . 1 1 28 28 PRO HD2 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 308 . 1 1 28 28 PRO HD3 H 1 1.87 0.01 . 1 . . . . . . . . 4471 1 309 . 1 1 28 28 PRO C C 13 175.5 0.1 . 1 . . . . . . . . 4471 1 310 . 1 1 28 28 PRO CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 311 . 1 1 28 28 PRO CB C 13 31.4 0.1 . 1 . . . . . . . . 4471 1 312 . 1 1 28 28 PRO CG C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 313 . 1 1 28 28 PRO CD C 13 48.2 0.1 . 1 . . . . . . . . 4471 1 314 . 1 1 29 29 HIS H H 1 9.33 0.01 . 1 . . . . . . . . 4471 1 315 . 1 1 29 29 HIS HA H 1 4.21 0.01 . 1 . . . . . . . . 4471 1 316 . 1 1 29 29 HIS HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4471 1 317 . 1 1 29 29 HIS HB3 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 318 . 1 1 29 29 HIS HD2 H 1 7.21 0.01 . 1 . . . . . . . . 4471 1 319 . 1 1 29 29 HIS HE1 H 1 8.71 0.01 . 1 . . . . . . . . 4471 1 320 . 1 1 29 29 HIS C C 13 174.6 0.1 . 1 . . . . . . . . 4471 1 321 . 1 1 29 29 HIS CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 322 . 1 1 29 29 HIS CB C 13 25.7 0.1 . 1 . . . . . . . . 4471 1 323 . 1 1 29 29 HIS CD2 C 13 121.0 0.1 . 1 . . . . . . . . 4471 1 324 . 1 1 29 29 HIS CE1 C 13 136.7 0.1 . 1 . . . . . . . . 4471 1 325 . 1 1 29 29 HIS N N 15 119.0 0.1 . 1 . . . . . . . . 4471 1 326 . 1 1 30 30 LEU H H 1 7.96 0.01 . 1 . . . . . . . . 4471 1 327 . 1 1 30 30 LEU HA H 1 3.97 0.01 . 1 . . . . . . . . 4471 1 328 . 1 1 30 30 LEU HB2 H 1 0.72 0.01 . 1 . . . . . . . . 4471 1 329 . 1 1 30 30 LEU HB3 H 1 1.17 0.01 . 1 . . . . . . . . 4471 1 330 . 1 1 30 30 LEU HG H 1 -0.30 0.01 . 1 . . . . . . . . 4471 1 331 . 1 1 30 30 LEU HD11 H 1 -1.52 0.01 . 1 . . . . . . . . 4471 1 332 . 1 1 30 30 LEU HD12 H 1 -1.52 0.01 . 1 . . . . . . . . 4471 1 333 . 1 1 30 30 LEU HD13 H 1 -1.52 0.01 . 1 . . . . . . . . 4471 1 334 . 1 1 30 30 LEU HD21 H 1 -0.73 0.01 . 1 . . . . . . . . 4471 1 335 . 1 1 30 30 LEU HD22 H 1 -0.73 0.01 . 1 . . . . . . . . 4471 1 336 . 1 1 30 30 LEU HD23 H 1 -0.73 0.01 . 1 . . . . . . . . 4471 1 337 . 1 1 30 30 LEU C C 13 176.2 0.1 . 1 . . . . . . . . 4471 1 338 . 1 1 30 30 LEU CA C 13 53.0 0.1 . 1 . . . . . . . . 4471 1 339 . 1 1 30 30 LEU CB C 13 43.2 0.1 . 1 . . . . . . . . 4471 1 340 . 1 1 30 30 LEU CG C 13 24.8 0.1 . 1 . . . . . . . . 4471 1 341 . 1 1 30 30 LEU CD1 C 13 24.3 0.1 . 1 . . . . . . . . 4471 1 342 . 1 1 30 30 LEU CD2 C 13 20.1 0.1 . 1 . . . . . . . . 4471 1 343 . 1 1 30 30 LEU N N 15 118.5 0.1 . 1 . . . . . . . . 4471 1 344 . 1 1 31 31 ASN H H 1 8.71 0.01 . 1 . . . . . . . . 4471 1 345 . 1 1 31 31 ASN HA H 1 4.24 0.01 . 1 . . . . . . . . 4471 1 346 . 1 1 31 31 ASN HB2 H 1 2.46 0.01 . 1 . . . . . . . . 4471 1 347 . 1 1 31 31 ASN HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 348 . 1 1 31 31 ASN HD21 H 1 6.24 0.01 . 1 . . . . . . . . 4471 1 349 . 1 1 31 31 ASN HD22 H 1 7.80 0.01 . 1 . . . . . . . . 4471 1 350 . 1 1 31 31 ASN C C 13 176.1 0.1 . 1 . . . . . . . . 4471 1 351 . 1 1 31 31 ASN CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 352 . 1 1 31 31 ASN CB C 13 35.2 0.1 . 1 . . . . . . . . 4471 1 353 . 1 1 31 31 ASN N N 15 116.9 0.1 . 1 . . . . . . . . 4471 1 354 . 1 1 31 31 ASN ND2 N 15 116.9 0.1 . 1 . . . . . . . . 4471 1 355 . 1 1 32 32 GLY H H 1 8.73 0.01 . 1 . . . . . . . . 4471 1 356 . 1 1 32 32 GLY HA2 H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 357 . 1 1 32 32 GLY HA3 H 1 4.07 0.01 . 1 . . . . . . . . 4471 1 358 . 1 1 32 32 GLY C C 13 174.6 0.1 . 1 . . . . . . . . 4471 1 359 . 1 1 32 32 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 4471 1 360 . 1 1 32 32 GLY N N 15 113.7 0.1 . 1 . . . . . . . . 4471 1 361 . 1 1 33 33 VAL H H 1 7.59 0.01 . 1 . . . . . . . . 4471 1 362 . 1 1 33 33 VAL HA H 1 3.68 0.01 . 1 . . . . . . . . 4471 1 363 . 1 1 33 33 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 4471 1 364 . 1 1 33 33 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 365 . 1 1 33 33 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 366 . 1 1 33 33 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 367 . 1 1 33 33 VAL HG21 H 1 1.05 0.01 . 1 . . . . . . . . 4471 1 368 . 1 1 33 33 VAL HG22 H 1 1.05 0.01 . 1 . . . . . . . . 4471 1 369 . 1 1 33 33 VAL HG23 H 1 1.05 0.01 . 1 . . . . . . . . 4471 1 370 . 1 1 33 33 VAL C C 13 174.7 0.1 . 1 . . . . . . . . 4471 1 371 . 1 1 33 33 VAL CA C 13 63.8 0.1 . 1 . . . . . . . . 4471 1 372 . 1 1 33 33 VAL CB C 13 31.9 0.1 . 1 . . . . . . . . 4471 1 373 . 1 1 33 33 VAL CG1 C 13 21.4 0.1 . 1 . . . . . . . . 4471 1 374 . 1 1 33 33 VAL CG2 C 13 23.7 0.1 . 1 . . . . . . . . 4471 1 375 . 1 1 33 33 VAL N N 15 118.6 0.1 . 1 . . . . . . . . 4471 1 376 . 1 1 34 34 VAL H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 377 . 1 1 34 34 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 4471 1 378 . 1 1 34 34 VAL HB H 1 2.15 0.01 . 1 . . . . . . . . 4471 1 379 . 1 1 34 34 VAL HG11 H 1 1.04 0.01 . 1 . . . . . . . . 4471 1 380 . 1 1 34 34 VAL HG12 H 1 1.04 0.01 . 1 . . . . . . . . 4471 1 381 . 1 1 34 34 VAL HG13 H 1 1.04 0.01 . 1 . . . . . . . . 4471 1 382 . 1 1 34 34 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 383 . 1 1 34 34 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 384 . 1 1 34 34 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 385 . 1 1 34 34 VAL C C 13 177.7 0.1 . 1 . . . . . . . . 4471 1 386 . 1 1 34 34 VAL CA C 13 65.8 0.1 . 1 . . . . . . . . 4471 1 387 . 1 1 34 34 VAL CB C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 388 . 1 1 34 34 VAL CG1 C 13 21.1 0.1 . 1 . . . . . . . . 4471 1 389 . 1 1 34 34 VAL CG2 C 13 21.7 0.1 . 1 . . . . . . . . 4471 1 390 . 1 1 34 34 VAL N N 15 120.5 0.1 . 1 . . . . . . . . 4471 1 391 . 1 1 35 35 GLY H H 1 9.15 0.01 . 1 . . . . . . . . 4471 1 392 . 1 1 35 35 GLY HA2 H 1 4.37 0.01 . 1 . . . . . . . . 4471 1 393 . 1 1 35 35 GLY HA3 H 1 3.37 0.01 . 1 . . . . . . . . 4471 1 394 . 1 1 35 35 GLY C C 13 172.8 0.1 . 1 . . . . . . . . 4471 1 395 . 1 1 35 35 GLY CA C 13 44.7 0.1 . 1 . . . . . . . . 4471 1 396 . 1 1 35 35 GLY N N 15 118.6 0.1 . 1 . . . . . . . . 4471 1 397 . 1 1 36 36 ARG H H 1 8.52 0.01 . 1 . . . . . . . . 4471 1 398 . 1 1 36 36 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 4471 1 399 . 1 1 36 36 ARG HB2 H 1 2.21 0.01 . 1 . . . . . . . . 4471 1 400 . 1 1 36 36 ARG HB3 H 1 2.21 0.01 . 1 . . . . . . . . 4471 1 401 . 1 1 36 36 ARG HG2 H 1 1.98 0.01 . 2 . . . . . . . . 4471 1 402 . 1 1 36 36 ARG HG3 H 1 1.91 0.01 . 2 . . . . . . . . 4471 1 403 . 1 1 36 36 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 4471 1 404 . 1 1 36 36 ARG HD3 H 1 3.10 0.01 . 1 . . . . . . . . 4471 1 405 . 1 1 36 36 ARG HE H 1 9.09 0.01 . 1 . . . . . . . . 4471 1 406 . 1 1 36 36 ARG HH21 H 1 6.56 0.01 . 1 . . . . . . . . 4471 1 407 . 1 1 36 36 ARG HH22 H 1 6.56 0.01 . 1 . . . . . . . . 4471 1 408 . 1 1 36 36 ARG C C 13 175.5 0.1 . 1 . . . . . . . . 4471 1 409 . 1 1 36 36 ARG CA C 13 56.5 0.1 . 1 . . . . . . . . 4471 1 410 . 1 1 36 36 ARG CB C 13 32.9 0.1 . 1 . . . . . . . . 4471 1 411 . 1 1 36 36 ARG CG C 13 26.7 0.1 . 1 . . . . . . . . 4471 1 412 . 1 1 36 36 ARG CD C 13 44.9 0.1 . 1 . . . . . . . . 4471 1 413 . 1 1 36 36 ARG N N 15 125.4 0.1 . 1 . . . . . . . . 4471 1 414 . 1 1 36 36 ARG NE N 15 88.0 0.1 . 1 . . . . . . . . 4471 1 415 . 1 1 37 37 THR H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 416 . 1 1 37 37 THR HA H 1 4.29 0.01 . 1 . . . . . . . . 4471 1 417 . 1 1 37 37 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 4471 1 418 . 1 1 37 37 THR HG21 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 419 . 1 1 37 37 THR HG22 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 420 . 1 1 37 37 THR HG23 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 421 . 1 1 37 37 THR C C 13 174.6 0.1 . 1 . . . . . . . . 4471 1 422 . 1 1 37 37 THR CA C 13 63.8 0.1 . 1 . . . . . . . . 4471 1 423 . 1 1 37 37 THR CB C 13 70.3 0.1 . 1 . . . . . . . . 4471 1 424 . 1 1 37 37 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 4471 1 425 . 1 1 37 37 THR N N 15 121.9 0.1 . 1 . . . . . . . . 4471 1 426 . 1 1 38 38 VAL H H 1 8.71 0.01 . 1 . . . . . . . . 4471 1 427 . 1 1 38 38 VAL HA H 1 3.43 0.01 . 1 . . . . . . . . 4471 1 428 . 1 1 38 38 VAL HB H 1 1.31 0.01 . 1 . . . . . . . . 4471 1 429 . 1 1 38 38 VAL HG11 H 1 0.61 0.01 . 1 . . . . . . . . 4471 1 430 . 1 1 38 38 VAL HG12 H 1 0.61 0.01 . 1 . . . . . . . . 4471 1 431 . 1 1 38 38 VAL HG13 H 1 0.61 0.01 . 1 . . . . . . . . 4471 1 432 . 1 1 38 38 VAL HG21 H 1 -0.94 0.01 . 1 . . . . . . . . 4471 1 433 . 1 1 38 38 VAL HG22 H 1 -0.94 0.01 . 1 . . . . . . . . 4471 1 434 . 1 1 38 38 VAL HG23 H 1 -0.94 0.01 . 1 . . . . . . . . 4471 1 435 . 1 1 38 38 VAL C C 13 176.8 0.1 . 1 . . . . . . . . 4471 1 436 . 1 1 38 38 VAL CA C 13 64.3 0.1 . 1 . . . . . . . . 4471 1 437 . 1 1 38 38 VAL CB C 13 29.9 0.1 . 1 . . . . . . . . 4471 1 438 . 1 1 38 38 VAL CG1 C 13 21.6 0.1 . 1 . . . . . . . . 4471 1 439 . 1 1 38 38 VAL CG2 C 13 18.9 0.1 . 1 . . . . . . . . 4471 1 440 . 1 1 38 38 VAL N N 15 130.5 0.1 . 1 . . . . . . . . 4471 1 441 . 1 1 39 39 ALA H H 1 9.43 0.01 . 1 . . . . . . . . 4471 1 442 . 1 1 39 39 ALA HA H 1 2.79 0.01 . 1 . . . . . . . . 4471 1 443 . 1 1 39 39 ALA HB1 H 1 0.87 0.01 . 1 . . . . . . . . 4471 1 444 . 1 1 39 39 ALA HB2 H 1 0.87 0.01 . 1 . . . . . . . . 4471 1 445 . 1 1 39 39 ALA HB3 H 1 0.87 0.01 . 1 . . . . . . . . 4471 1 446 . 1 1 39 39 ALA C C 13 177.4 0.1 . 1 . . . . . . . . 4471 1 447 . 1 1 39 39 ALA CA C 13 52.5 0.1 . 1 . . . . . . . . 4471 1 448 . 1 1 39 39 ALA CB C 13 16.6 0.1 . 1 . . . . . . . . 4471 1 449 . 1 1 39 39 ALA N N 15 126.7 0.1 . 1 . . . . . . . . 4471 1 450 . 1 1 40 40 GLY H H 1 7.94 0.01 . 1 . . . . . . . . 4471 1 451 . 1 1 40 40 GLY HA2 H 1 4.31 0.01 . 1 . . . . . . . . 4471 1 452 . 1 1 40 40 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 4471 1 453 . 1 1 40 40 GLY C C 13 175.1 0.1 . 1 . . . . . . . . 4471 1 454 . 1 1 40 40 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 455 . 1 1 40 40 GLY N N 15 103.1 0.1 . 1 . . . . . . . . 4471 1 456 . 1 1 41 41 VAL H H 1 8.17 0.01 . 1 . . . . . . . . 4471 1 457 . 1 1 41 41 VAL HA H 1 4.09 0.01 . 1 . . . . . . . . 4471 1 458 . 1 1 41 41 VAL HB H 1 2.52 0.01 . 1 . . . . . . . . 4471 1 459 . 1 1 41 41 VAL HG11 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 460 . 1 1 41 41 VAL HG12 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 461 . 1 1 41 41 VAL HG13 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 462 . 1 1 41 41 VAL HG21 H 1 0.68 0.01 . 1 . . . . . . . . 4471 1 463 . 1 1 41 41 VAL HG22 H 1 0.68 0.01 . 1 . . . . . . . . 4471 1 464 . 1 1 41 41 VAL HG23 H 1 0.68 0.01 . 1 . . . . . . . . 4471 1 465 . 1 1 41 41 VAL C C 13 176.2 0.1 . 1 . . . . . . . . 4471 1 466 . 1 1 41 41 VAL CA C 13 63.8 0.1 . 1 . . . . . . . . 4471 1 467 . 1 1 41 41 VAL CB C 13 30.4 0.1 . 1 . . . . . . . . 4471 1 468 . 1 1 41 41 VAL CG1 C 13 22.0 0.1 . 1 . . . . . . . . 4471 1 469 . 1 1 41 41 VAL CG2 C 13 21.3 0.1 . 1 . . . . . . . . 4471 1 470 . 1 1 41 41 VAL N N 15 121.8 0.1 . 1 . . . . . . . . 4471 1 471 . 1 1 42 42 ASP H H 1 8.86 0.01 . 1 . . . . . . . . 4471 1 472 . 1 1 42 42 ASP HA H 1 4.61 0.01 . 1 . . . . . . . . 4471 1 473 . 1 1 42 42 ASP HB2 H 1 2.89 0.01 . 1 . . . . . . . . 4471 1 474 . 1 1 42 42 ASP HB3 H 1 2.89 0.01 . 1 . . . . . . . . 4471 1 475 . 1 1 42 42 ASP C C 13 177.4 0.1 . 1 . . . . . . . . 4471 1 476 . 1 1 42 42 ASP CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 477 . 1 1 42 42 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 4471 1 478 . 1 1 42 42 ASP N N 15 130.7 0.1 . 1 . . . . . . . . 4471 1 479 . 1 1 43 43 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 4471 1 480 . 1 1 43 43 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . 4471 1 481 . 1 1 43 43 GLY HA3 H 1 4.24 0.01 . 1 . . . . . . . . 4471 1 482 . 1 1 43 43 GLY C C 13 173.4 0.1 . 1 . . . . . . . . 4471 1 483 . 1 1 43 43 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 484 . 1 1 43 43 GLY N N 15 112.1 0.1 . 1 . . . . . . . . 4471 1 485 . 1 1 44 44 PHE H H 1 7.55 0.01 . 1 . . . . . . . . 4471 1 486 . 1 1 44 44 PHE HA H 1 4.25 0.01 . 1 . . . . . . . . 4471 1 487 . 1 1 44 44 PHE HB2 H 1 2.52 0.01 . 1 . . . . . . . . 4471 1 488 . 1 1 44 44 PHE HB3 H 1 2.81 0.01 . 1 . . . . . . . . 4471 1 489 . 1 1 44 44 PHE HD1 H 1 7.05 0.01 . 1 . . . . . . . . 4471 1 490 . 1 1 44 44 PHE HD2 H 1 7.05 0.01 . 1 . . . . . . . . 4471 1 491 . 1 1 44 44 PHE HE1 H 1 7.81 0.01 . 1 . . . . . . . . 4471 1 492 . 1 1 44 44 PHE HE2 H 1 7.81 0.01 . 1 . . . . . . . . 4471 1 493 . 1 1 44 44 PHE HZ H 1 7.44 0.01 . 1 . . . . . . . . 4471 1 494 . 1 1 44 44 PHE C C 13 174.5 0.1 . 1 . . . . . . . . 4471 1 495 . 1 1 44 44 PHE CA C 13 58.2 0.1 . 1 . . . . . . . . 4471 1 496 . 1 1 44 44 PHE CB C 13 39.7 0.1 . 1 . . . . . . . . 4471 1 497 . 1 1 44 44 PHE CD1 C 13 133.3 0.1 . 9 . . . . . . . . 4471 1 498 . 1 1 44 44 PHE CD2 C 13 133.3 0.1 . 9 . . . . . . . . 4471 1 499 . 1 1 44 44 PHE CE1 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 500 . 1 1 44 44 PHE CE2 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 501 . 1 1 44 44 PHE CZ C 13 131.2 0.1 . 9 . . . . . . . . 4471 1 502 . 1 1 44 44 PHE N N 15 121.0 0.1 . 1 . . . . . . . . 4471 1 503 . 1 1 45 45 ASN H H 1 7.46 0.01 . 1 . . . . . . . . 4471 1 504 . 1 1 45 45 ASN HA H 1 4.73 0.01 . 1 . . . . . . . . 4471 1 505 . 1 1 45 45 ASN HB2 H 1 2.59 0.01 . 1 . . . . . . . . 4471 1 506 . 1 1 45 45 ASN HB3 H 1 2.44 0.01 . 1 . . . . . . . . 4471 1 507 . 1 1 45 45 ASN HD21 H 1 6.82 0.01 . 1 . . . . . . . . 4471 1 508 . 1 1 45 45 ASN HD22 H 1 7.46 0.01 . 1 . . . . . . . . 4471 1 509 . 1 1 45 45 ASN C C 13 173.2 0.1 . 1 . . . . . . . . 4471 1 510 . 1 1 45 45 ASN CA C 13 52.0 0.1 . 1 . . . . . . . . 4471 1 511 . 1 1 45 45 ASN CB C 13 36.7 0.1 . 1 . . . . . . . . 4471 1 512 . 1 1 45 45 ASN CG C 13 177.0 0.1 . 1 . . . . . . . . 4471 1 513 . 1 1 45 45 ASN N N 15 126.6 0.1 . 1 . . . . . . . . 4471 1 514 . 1 1 45 45 ASN ND2 N 15 112.1 0.1 . 1 . . . . . . . . 4471 1 515 . 1 1 46 46 TYR H H 1 8.04 0.01 . 1 . . . . . . . . 4471 1 516 . 1 1 46 46 TYR HA H 1 5.23 0.01 . 1 . . . . . . . . 4471 1 517 . 1 1 46 46 TYR HB2 H 1 2.85 0.01 . 1 . . . . . . . . 4471 1 518 . 1 1 46 46 TYR HB3 H 1 3.63 0.01 . 1 . . . . . . . . 4471 1 519 . 1 1 46 46 TYR HD1 H 1 8.27 0.01 . 1 . . . . . . . . 4471 1 520 . 1 1 46 46 TYR HD2 H 1 7.61 0.01 . 1 . . . . . . . . 4471 1 521 . 1 1 46 46 TYR HE1 H 1 7.04 0.01 . 1 . . . . . . . . 4471 1 522 . 1 1 46 46 TYR HE2 H 1 7.47 0.01 . 1 . . . . . . . . 4471 1 523 . 1 1 46 46 TYR HH H 1 10.27 0.01 . 1 . . . . . . . . 4471 1 524 . 1 1 46 46 TYR C C 13 177.4 0.1 . 1 . . . . . . . . 4471 1 525 . 1 1 46 46 TYR CA C 13 59.5 0.1 . 1 . . . . . . . . 4471 1 526 . 1 1 46 46 TYR CB C 13 41.7 0.1 . 1 . . . . . . . . 4471 1 527 . 1 1 46 46 TYR CD1 C 13 133.5 0.1 . 1 . . . . . . . . 4471 1 528 . 1 1 46 46 TYR CD2 C 13 136.4 0.1 . 1 . . . . . . . . 4471 1 529 . 1 1 46 46 TYR CE1 C 13 117.9 0.1 . 1 . . . . . . . . 4471 1 530 . 1 1 46 46 TYR CE2 C 13 120.1 0.1 . 1 . . . . . . . . 4471 1 531 . 1 1 46 46 TYR N N 15 124.2 0.1 . 1 . . . . . . . . 4471 1 532 . 1 1 47 47 SER H H 1 11.04 0.01 . 1 . . . . . . . . 4471 1 533 . 1 1 47 47 SER HA H 1 4.51 0.01 . 1 . . . . . . . . 4471 1 534 . 1 1 47 47 SER HB2 H 1 4.32 0.01 . 1 . . . . . . . . 4471 1 535 . 1 1 47 47 SER HB3 H 1 4.25 0.01 . 1 . . . . . . . . 4471 1 536 . 1 1 47 47 SER C C 13 174.4 0.1 . 1 . . . . . . . . 4471 1 537 . 1 1 47 47 SER CA C 13 58.7 0.1 . 1 . . . . . . . . 4471 1 538 . 1 1 47 47 SER CB C 13 64.3 0.1 . 1 . . . . . . . . 4471 1 539 . 1 1 47 47 SER N N 15 120.0 0.1 . 1 . . . . . . . . 4471 1 540 . 1 1 48 48 ASP H H 1 9.38 0.01 . 1 . . . . . . . . 4471 1 541 . 1 1 48 48 ASP HA H 1 4.69 0.01 . 1 . . . . . . . . 4471 1 542 . 1 1 48 48 ASP HB2 H 1 2.82 0.01 . 1 . . . . . . . . 4471 1 543 . 1 1 48 48 ASP HB3 H 1 2.96 0.01 . 1 . . . . . . . . 4471 1 544 . 1 1 48 48 ASP C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 545 . 1 1 48 48 ASP CA C 13 58.6 0.1 . 1 . . . . . . . . 4471 1 546 . 1 1 48 48 ASP CB C 13 37.3 0.1 . 1 . . . . . . . . 4471 1 547 . 1 1 48 48 ASP N N 15 122.1 0.1 . 1 . . . . . . . . 4471 1 548 . 1 1 49 49 PRO HA H 1 4.32 0.01 . 1 . . . . . . . . 4471 1 549 . 1 1 49 49 PRO HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 550 . 1 1 49 49 PRO HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 551 . 1 1 49 49 PRO HG2 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 552 . 1 1 49 49 PRO HG3 H 1 2.01 0.01 . 1 . . . . . . . . 4471 1 553 . 1 1 49 49 PRO HD2 H 1 3.93 0.01 . 1 . . . . . . . . 4471 1 554 . 1 1 49 49 PRO HD3 H 1 3.73 0.01 . 1 . . . . . . . . 4471 1 555 . 1 1 49 49 PRO C C 13 179.5 0.1 . 1 . . . . . . . . 4471 1 556 . 1 1 49 49 PRO CA C 13 65.5 0.1 . 1 . . . . . . . . 4471 1 557 . 1 1 49 49 PRO CB C 13 32.2 0.1 . 1 . . . . . . . . 4471 1 558 . 1 1 49 49 PRO CG C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 559 . 1 1 49 49 PRO CD C 13 50.5 0.1 . 1 . . . . . . . . 4471 1 560 . 1 1 50 50 MET H H 1 7.98 0.01 . 1 . . . . . . . . 4471 1 561 . 1 1 50 50 MET HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 562 . 1 1 50 50 MET HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 563 . 1 1 50 50 MET HB3 H 1 2.62 0.01 . 1 . . . . . . . . 4471 1 564 . 1 1 50 50 MET HG2 H 1 3.10 0.01 . 1 . . . . . . . . 4471 1 565 . 1 1 50 50 MET HG3 H 1 2.67 0.01 . 1 . . . . . . . . 4471 1 566 . 1 1 50 50 MET HE1 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 567 . 1 1 50 50 MET HE2 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 568 . 1 1 50 50 MET HE3 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 569 . 1 1 50 50 MET C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 570 . 1 1 50 50 MET CA C 13 58.0 0.1 . 1 . . . . . . . . 4471 1 571 . 1 1 50 50 MET CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 572 . 1 1 50 50 MET CG C 13 33.9 0.1 . 1 . . . . . . . . 4471 1 573 . 1 1 50 50 MET CE C 13 18.3 0.1 . 1 . . . . . . . . 4471 1 574 . 1 1 50 50 MET N N 15 119.5 0.1 . 1 . . . . . . . . 4471 1 575 . 1 1 51 51 LYS H H 1 8.18 0.01 . 1 . . . . . . . . 4471 1 576 . 1 1 51 51 LYS HA H 1 3.74 0.01 . 1 . . . . . . . . 4471 1 577 . 1 1 51 51 LYS HB2 H 1 2.05 0.01 . 1 . . . . . . . . 4471 1 578 . 1 1 51 51 LYS HB3 H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 579 . 1 1 51 51 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 4471 1 580 . 1 1 51 51 LYS HG3 H 1 1.57 0.01 . 2 . . . . . . . . 4471 1 581 . 1 1 51 51 LYS HD2 H 1 1.92 0.01 . 1 . . . . . . . . 4471 1 582 . 1 1 51 51 LYS HD3 H 1 1.89 0.01 . 1 . . . . . . . . 4471 1 583 . 1 1 51 51 LYS HE2 H 1 3.22 0.01 . 2 . . . . . . . . 4471 1 584 . 1 1 51 51 LYS HE3 H 1 3.17 0.01 . 2 . . . . . . . . 4471 1 585 . 1 1 51 51 LYS C C 13 177.8 0.1 . 1 . . . . . . . . 4471 1 586 . 1 1 51 51 LYS CA C 13 59.5 0.1 . 1 . . . . . . . . 4471 1 587 . 1 1 51 51 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 4471 1 588 . 1 1 51 51 LYS CG C 13 25.7 0.1 . 1 . . . . . . . . 4471 1 589 . 1 1 51 51 LYS CD C 13 29.7 0.1 . 1 . . . . . . . . 4471 1 590 . 1 1 51 51 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 591 . 1 1 51 51 LYS N N 15 118.4 0.1 . 1 . . . . . . . . 4471 1 592 . 1 1 52 52 ALA H H 1 7.67 0.01 . 1 . . . . . . . . 4471 1 593 . 1 1 52 52 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . 4471 1 594 . 1 1 52 52 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 4471 1 595 . 1 1 52 52 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 4471 1 596 . 1 1 52 52 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 4471 1 597 . 1 1 52 52 ALA C C 13 177.7 0.1 . 1 . . . . . . . . 4471 1 598 . 1 1 52 52 ALA CA C 13 52.0 0.1 . 1 . . . . . . . . 4471 1 599 . 1 1 52 52 ALA CB C 13 18.9 0.1 . 1 . . . . . . . . 4471 1 600 . 1 1 52 52 ALA N N 15 118.5 0.1 . 1 . . . . . . . . 4471 1 601 . 1 1 53 53 HIS H H 1 7.49 0.01 . 1 . . . . . . . . 4471 1 602 . 1 1 53 53 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 4471 1 603 . 1 1 53 53 HIS HB2 H 1 3.22 0.01 . 1 . . . . . . . . 4471 1 604 . 1 1 53 53 HIS HB3 H 1 3.20 0.01 . 1 . . . . . . . . 4471 1 605 . 1 1 53 53 HIS HD2 H 1 6.94 0.01 . 1 . . . . . . . . 4471 1 606 . 1 1 53 53 HIS HE1 H 1 8.55 0.01 . 1 . . . . . . . . 4471 1 607 . 1 1 53 53 HIS C C 13 176.6 0.1 . 1 . . . . . . . . 4471 1 608 . 1 1 53 53 HIS CA C 13 59.2 0.1 . 1 . . . . . . . . 4471 1 609 . 1 1 53 53 HIS CB C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 610 . 1 1 53 53 HIS CD2 C 13 120.1 0.1 . 1 . . . . . . . . 4471 1 611 . 1 1 53 53 HIS CE1 C 13 137.6 0.1 . 1 . . . . . . . . 4471 1 612 . 1 1 53 53 HIS N N 15 119.3 0.1 . 1 . . . . . . . . 4471 1 613 . 1 1 54 54 GLY H H 1 8.57 0.01 . 1 . . . . . . . . 4471 1 614 . 1 1 54 54 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 615 . 1 1 54 54 GLY HA3 H 1 4.14 0.01 . 1 . . . . . . . . 4471 1 616 . 1 1 54 54 GLY C C 13 174.4 0.1 . 1 . . . . . . . . 4471 1 617 . 1 1 54 54 GLY CA C 13 44.2 0.1 . 1 . . . . . . . . 4471 1 618 . 1 1 54 54 GLY N N 15 105.4 0.1 . 1 . . . . . . . . 4471 1 619 . 1 1 55 55 GLY H H 1 8.38 0.01 . 1 . . . . . . . . 4471 1 620 . 1 1 55 55 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . 4471 1 621 . 1 1 55 55 GLY HA3 H 1 4.01 0.01 . 1 . . . . . . . . 4471 1 622 . 1 1 55 55 GLY C C 13 172.3 0.1 . 1 . . . . . . . . 4471 1 623 . 1 1 55 55 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 624 . 1 1 55 55 GLY N N 15 105.8 0.1 . 1 . . . . . . . . 4471 1 625 . 1 1 56 56 ASP H H 1 8.36 0.01 . 1 . . . . . . . . 4471 1 626 . 1 1 56 56 ASP HA H 1 5.25 0.01 . 1 . . . . . . . . 4471 1 627 . 1 1 56 56 ASP HB2 H 1 2.46 0.01 . 1 . . . . . . . . 4471 1 628 . 1 1 56 56 ASP HB3 H 1 2.37 0.01 . 1 . . . . . . . . 4471 1 629 . 1 1 56 56 ASP C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 630 . 1 1 56 56 ASP CA C 13 52.5 0.1 . 1 . . . . . . . . 4471 1 631 . 1 1 56 56 ASP CB C 13 44.0 0.1 . 1 . . . . . . . . 4471 1 632 . 1 1 56 56 ASP N N 15 117.7 0.1 . 1 . . . . . . . . 4471 1 633 . 1 1 57 57 TRP H H 1 9.16 0.01 . 1 . . . . . . . . 4471 1 634 . 1 1 57 57 TRP HA H 1 5.26 0.01 . 1 . . . . . . . . 4471 1 635 . 1 1 57 57 TRP HB2 H 1 3.90 0.01 . 1 . . . . . . . . 4471 1 636 . 1 1 57 57 TRP HB3 H 1 3.29 0.01 . 1 . . . . . . . . 4471 1 637 . 1 1 57 57 TRP HD1 H 1 7.11 0.01 . 1 . . . . . . . . 4471 1 638 . 1 1 57 57 TRP HE1 H 1 11.65 0.01 . 1 . . . . . . . . 4471 1 639 . 1 1 57 57 TRP HE3 H 1 7.37 0.01 . 1 . . . . . . . . 4471 1 640 . 1 1 57 57 TRP HZ2 H 1 7.39 0.01 . 1 . . . . . . . . 4471 1 641 . 1 1 57 57 TRP HZ3 H 1 6.75 0.01 . 1 . . . . . . . . 4471 1 642 . 1 1 57 57 TRP HH2 H 1 5.52 0.01 . 1 . . . . . . . . 4471 1 643 . 1 1 57 57 TRP C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 644 . 1 1 57 57 TRP CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 645 . 1 1 57 57 TRP CB C 13 27.7 0.1 . 1 . . . . . . . . 4471 1 646 . 1 1 57 57 TRP CD1 C 13 126.7 0.1 . 1 . . . . . . . . 4471 1 647 . 1 1 57 57 TRP CE3 C 13 120.2 0.1 . 9 . . . . . . . . 4471 1 648 . 1 1 57 57 TRP CZ2 C 13 115.8 0.1 . 1 . . . . . . . . 4471 1 649 . 1 1 57 57 TRP CZ3 C 13 120.0 0.1 . 9 . . . . . . . . 4471 1 650 . 1 1 57 57 TRP CH2 C 13 122.7 0.1 . 1 . . . . . . . . 4471 1 651 . 1 1 57 57 TRP N N 15 123.2 0.1 . 1 . . . . . . . . 4471 1 652 . 1 1 57 57 TRP NE1 N 15 131.1 0.1 . 1 . . . . . . . . 4471 1 653 . 1 1 58 58 THR H H 1 7.88 0.01 . 1 . . . . . . . . 4471 1 654 . 1 1 58 58 THR HA H 1 4.94 0.01 . 1 . . . . . . . . 4471 1 655 . 1 1 58 58 THR HB H 1 5.01 0.01 . 1 . . . . . . . . 4471 1 656 . 1 1 58 58 THR HG21 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 657 . 1 1 58 58 THR HG22 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 658 . 1 1 58 58 THR HG23 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 659 . 1 1 58 58 THR C C 13 173.5 0.1 . 1 . . . . . . . . 4471 1 660 . 1 1 58 58 THR CA C 13 61.0 0.1 . 1 . . . . . . . . 4471 1 661 . 1 1 58 58 THR CB C 13 68.3 0.1 . 1 . . . . . . . . 4471 1 662 . 1 1 58 58 THR CG2 C 13 19.7 0.1 . 1 . . . . . . . . 4471 1 663 . 1 1 58 58 THR N N 15 115.8 0.1 . 1 . . . . . . . . 4471 1 664 . 1 1 59 59 PRO HA H 1 4.79 0.01 . 1 . . . . . . . . 4471 1 665 . 1 1 59 59 PRO HB2 H 1 2.07 0.01 . 1 . . . . . . . . 4471 1 666 . 1 1 59 59 PRO HB3 H 1 2.49 0.01 . 1 . . . . . . . . 4471 1 667 . 1 1 59 59 PRO HG2 H 1 2.35 0.01 . 1 . . . . . . . . 4471 1 668 . 1 1 59 59 PRO HG3 H 1 1.85 0.01 . 1 . . . . . . . . 4471 1 669 . 1 1 59 59 PRO HD2 H 1 3.99 0.01 . 1 . . . . . . . . 4471 1 670 . 1 1 59 59 PRO HD3 H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 671 . 1 1 59 59 PRO C C 13 178.0 0.1 . 1 . . . . . . . . 4471 1 672 . 1 1 59 59 PRO CA C 13 67.3 0.1 . 1 . . . . . . . . 4471 1 673 . 1 1 59 59 PRO CB C 13 31.9 0.1 . 1 . . . . . . . . 4471 1 674 . 1 1 59 59 PRO CG C 13 28.7 0.1 . 1 . . . . . . . . 4471 1 675 . 1 1 59 59 PRO CD C 13 50.0 0.1 . 1 . . . . . . . . 4471 1 676 . 1 1 60 60 GLU H H 1 8.53 0.01 . 1 . . . . . . . . 4471 1 677 . 1 1 60 60 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 678 . 1 1 60 60 GLU HB2 H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 679 . 1 1 60 60 GLU HB3 H 1 2.22 0.01 . 1 . . . . . . . . 4471 1 680 . 1 1 60 60 GLU HG2 H 1 2.59 0.01 . 2 . . . . . . . . 4471 1 681 . 1 1 60 60 GLU HG3 H 1 2.48 0.01 . 2 . . . . . . . . 4471 1 682 . 1 1 60 60 GLU C C 13 178.8 0.1 . 1 . . . . . . . . 4471 1 683 . 1 1 60 60 GLU CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 684 . 1 1 60 60 GLU CB C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 685 . 1 1 60 60 GLU CG C 13 36.7 0.1 . 1 . . . . . . . . 4471 1 686 . 1 1 60 60 GLU N N 15 115.7 0.1 . 1 . . . . . . . . 4471 1 687 . 1 1 61 61 ALA H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 688 . 1 1 61 61 ALA HA H 1 4.39 0.01 . 1 . . . . . . . . 4471 1 689 . 1 1 61 61 ALA HB1 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 690 . 1 1 61 61 ALA HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 691 . 1 1 61 61 ALA HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 692 . 1 1 61 61 ALA C C 13 182.8 0.1 . 1 . . . . . . . . 4471 1 693 . 1 1 61 61 ALA CA C 13 55.5 0.1 . 1 . . . . . . . . 4471 1 694 . 1 1 61 61 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 4471 1 695 . 1 1 61 61 ALA N N 15 124.5 0.1 . 1 . . . . . . . . 4471 1 696 . 1 1 62 62 LEU H H 1 9.24 0.01 . 1 . . . . . . . . 4471 1 697 . 1 1 62 62 LEU HA H 1 4.37 0.01 . 1 . . . . . . . . 4471 1 698 . 1 1 62 62 LEU HB2 H 1 2.33 0.01 . 1 . . . . . . . . 4471 1 699 . 1 1 62 62 LEU HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4471 1 700 . 1 1 62 62 LEU HG H 1 2.05 0.01 . 1 . . . . . . . . 4471 1 701 . 1 1 62 62 LEU HD11 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 702 . 1 1 62 62 LEU HD12 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 703 . 1 1 62 62 LEU HD13 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 704 . 1 1 62 62 LEU HD21 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 705 . 1 1 62 62 LEU HD22 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 706 . 1 1 62 62 LEU HD23 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 707 . 1 1 62 62 LEU C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 708 . 1 1 62 62 LEU CA C 13 58.2 0.1 . 1 . . . . . . . . 4471 1 709 . 1 1 62 62 LEU CB C 13 43.2 0.1 . 1 . . . . . . . . 4471 1 710 . 1 1 62 62 LEU CG C 13 27.7 0.1 . 1 . . . . . . . . 4471 1 711 . 1 1 62 62 LEU CD1 C 13 27.7 0.1 . 1 . . . . . . . . 4471 1 712 . 1 1 62 62 LEU CD2 C 13 24.2 0.1 . 1 . . . . . . . . 4471 1 713 . 1 1 62 62 LEU N N 15 120.8 0.1 . 1 . . . . . . . . 4471 1 714 . 1 1 63 63 GLN H H 1 8.76 0.01 . 1 . . . . . . . . 4471 1 715 . 1 1 63 63 GLN HA H 1 3.72 0.01 . 1 . . . . . . . . 4471 1 716 . 1 1 63 63 GLN HB2 H 1 2.37 0.01 . 1 . . . . . . . . 4471 1 717 . 1 1 63 63 GLN HB3 H 1 2.23 0.01 . 1 . . . . . . . . 4471 1 718 . 1 1 63 63 GLN HG2 H 1 2.77 0.01 . 1 . . . . . . . . 4471 1 719 . 1 1 63 63 GLN HG3 H 1 2.40 0.01 . 1 . . . . . . . . 4471 1 720 . 1 1 63 63 GLN HE21 H 1 6.17 0.01 . 1 . . . . . . . . 4471 1 721 . 1 1 63 63 GLN HE22 H 1 7.55 0.01 . 1 . . . . . . . . 4471 1 722 . 1 1 63 63 GLN C C 13 178.0 0.1 . 1 . . . . . . . . 4471 1 723 . 1 1 63 63 GLN CA C 13 60.6 0.1 . 1 . . . . . . . . 4471 1 724 . 1 1 63 63 GLN CB C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 725 . 1 1 63 63 GLN CG C 13 33.2 0.1 . 1 . . . . . . . . 4471 1 726 . 1 1 63 63 GLN CD C 13 178.6 0.1 . 1 . . . . . . . . 4471 1 727 . 1 1 63 63 GLN N N 15 120.0 0.1 . 1 . . . . . . . . 4471 1 728 . 1 1 63 63 GLN NE2 N 15 106.7 0.1 . 1 . . . . . . . . 4471 1 729 . 1 1 64 64 GLU H H 1 7.81 0.01 . 1 . . . . . . . . 4471 1 730 . 1 1 64 64 GLU HA H 1 3.98 0.01 . 1 . . . . . . . . 4471 1 731 . 1 1 64 64 GLU HB2 H 1 2.23 0.01 . 1 . . . . . . . . 4471 1 732 . 1 1 64 64 GLU HB3 H 1 2.18 0.01 . 1 . . . . . . . . 4471 1 733 . 1 1 64 64 GLU HG2 H 1 2.45 0.01 . 1 . . . . . . . . 4471 1 734 . 1 1 64 64 GLU HG3 H 1 2.70 0.01 . 1 . . . . . . . . 4471 1 735 . 1 1 64 64 GLU C C 13 178.9 0.1 . 1 . . . . . . . . 4471 1 736 . 1 1 64 64 GLU CA C 13 59.5 0.1 . 1 . . . . . . . . 4471 1 737 . 1 1 64 64 GLU CB C 13 30.2 0.1 . 1 . . . . . . . . 4471 1 738 . 1 1 64 64 GLU CG C 13 36.2 0.1 . 1 . . . . . . . . 4471 1 739 . 1 1 64 64 GLU N N 15 118.2 0.1 . 1 . . . . . . . . 4471 1 740 . 1 1 65 65 PHE H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 741 . 1 1 65 65 PHE HA H 1 4.06 0.01 . 1 . . . . . . . . 4471 1 742 . 1 1 65 65 PHE HB2 H 1 3.64 0.01 . 1 . . . . . . . . 4471 1 743 . 1 1 65 65 PHE HB3 H 1 2.90 0.01 . 1 . . . . . . . . 4471 1 744 . 1 1 65 65 PHE HD1 H 1 6.48 0.01 . 1 . . . . . . . . 4471 1 745 . 1 1 65 65 PHE HD2 H 1 6.48 0.01 . 1 . . . . . . . . 4471 1 746 . 1 1 65 65 PHE HE1 H 1 5.21 0.01 . 1 . . . . . . . . 4471 1 747 . 1 1 65 65 PHE HE2 H 1 5.21 0.01 . 1 . . . . . . . . 4471 1 748 . 1 1 65 65 PHE HZ H 1 5.37 0.01 . 1 . . . . . . . . 4471 1 749 . 1 1 65 65 PHE C C 13 175.5 0.1 . 1 . . . . . . . . 4471 1 750 . 1 1 65 65 PHE CA C 13 60.7 0.1 . 1 . . . . . . . . 4471 1 751 . 1 1 65 65 PHE CB C 13 41.2 0.1 . 1 . . . . . . . . 4471 1 752 . 1 1 65 65 PHE CD1 C 13 131.1 0.1 . 1 . . . . . . . . 4471 1 753 . 1 1 65 65 PHE CD2 C 13 131.1 0.1 . 1 . . . . . . . . 4471 1 754 . 1 1 65 65 PHE CE1 C 13 128.6 0.1 . 1 . . . . . . . . 4471 1 755 . 1 1 65 65 PHE CE2 C 13 128.6 0.1 . 1 . . . . . . . . 4471 1 756 . 1 1 65 65 PHE N N 15 118.9 0.1 . 1 . . . . . . . . 4471 1 757 . 1 1 66 66 LEU H H 1 8.44 0.01 . 1 . . . . . . . . 4471 1 758 . 1 1 66 66 LEU HA H 1 3.09 0.01 . 1 . . . . . . . . 4471 1 759 . 1 1 66 66 LEU HB2 H 1 1.73 0.01 . 1 . . . . . . . . 4471 1 760 . 1 1 66 66 LEU HB3 H 1 1.20 0.01 . 1 . . . . . . . . 4471 1 761 . 1 1 66 66 LEU HG H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 762 . 1 1 66 66 LEU HD11 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 763 . 1 1 66 66 LEU HD12 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 764 . 1 1 66 66 LEU HD13 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 765 . 1 1 66 66 LEU HD21 H 1 0.42 0.01 . 1 . . . . . . . . 4471 1 766 . 1 1 66 66 LEU HD22 H 1 0.42 0.01 . 1 . . . . . . . . 4471 1 767 . 1 1 66 66 LEU HD23 H 1 0.42 0.01 . 1 . . . . . . . . 4471 1 768 . 1 1 66 66 LEU C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 769 . 1 1 66 66 LEU CA C 13 55.7 0.1 . 1 . . . . . . . . 4471 1 770 . 1 1 66 66 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 771 . 1 1 66 66 LEU CG C 13 26.2 0.1 . 1 . . . . . . . . 4471 1 772 . 1 1 66 66 LEU CD1 C 13 26.2 0.1 . 1 . . . . . . . . 4471 1 773 . 1 1 66 66 LEU CD2 C 13 22.1 0.1 . 1 . . . . . . . . 4471 1 774 . 1 1 66 66 LEU N N 15 110.9 0.1 . 1 . . . . . . . . 4471 1 775 . 1 1 67 67 THR H H 1 7.20 0.01 . 1 . . . . . . . . 4471 1 776 . 1 1 67 67 THR HA H 1 3.73 0.01 . 1 . . . . . . . . 4471 1 777 . 1 1 67 67 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 4471 1 778 . 1 1 67 67 THR HG21 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 779 . 1 1 67 67 THR HG22 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 780 . 1 1 67 67 THR HG23 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 781 . 1 1 67 67 THR C C 13 174.0 0.1 . 1 . . . . . . . . 4471 1 782 . 1 1 67 67 THR CA C 13 66.8 0.1 . 1 . . . . . . . . 4471 1 783 . 1 1 67 67 THR CB C 13 68.6 0.1 . 1 . . . . . . . . 4471 1 784 . 1 1 67 67 THR CG2 C 13 20.4 0.1 . 1 . . . . . . . . 4471 1 785 . 1 1 67 67 THR N N 15 114.9 0.1 . 1 . . . . . . . . 4471 1 786 . 1 1 68 68 ASN H H 1 5.98 0.01 . 1 . . . . . . . . 4471 1 787 . 1 1 68 68 ASN HA H 1 4.30 0.01 . 1 . . . . . . . . 4471 1 788 . 1 1 68 68 ASN HB2 H 1 2.60 0.01 . 1 . . . . . . . . 4471 1 789 . 1 1 68 68 ASN HB3 H 1 2.79 0.01 . 1 . . . . . . . . 4471 1 790 . 1 1 68 68 ASN HD21 H 1 6.50 0.01 . 1 . . . . . . . . 4471 1 791 . 1 1 68 68 ASN HD22 H 1 7.39 0.01 . 1 . . . . . . . . 4471 1 792 . 1 1 68 68 ASN C C 13 171.0 0.1 . 1 . . . . . . . . 4471 1 793 . 1 1 68 68 ASN CA C 13 51.6 0.1 . 1 . . . . . . . . 4471 1 794 . 1 1 68 68 ASN CB C 13 36.8 0.1 . 1 . . . . . . . . 4471 1 795 . 1 1 68 68 ASN N N 15 109.0 0.1 . 1 . . . . . . . . 4471 1 796 . 1 1 68 68 ASN ND2 N 15 110.3 0.1 . 1 . . . . . . . . 4471 1 797 . 1 1 69 69 PRO HA H 1 3.37 0.01 . 1 . . . . . . . . 4471 1 798 . 1 1 69 69 PRO HB2 H 1 0.78 0.01 . 1 . . . . . . . . 4471 1 799 . 1 1 69 69 PRO HB3 H 1 0.31 0.01 . 1 . . . . . . . . 4471 1 800 . 1 1 69 69 PRO HG2 H 1 0.58 0.01 . 1 . . . . . . . . 4471 1 801 . 1 1 69 69 PRO HG3 H 1 0.00 0.01 . 1 . . . . . . . . 4471 1 802 . 1 1 69 69 PRO HD2 H 1 2.87 0.01 . 1 . . . . . . . . 4471 1 803 . 1 1 69 69 PRO HD3 H 1 2.79 0.01 . 1 . . . . . . . . 4471 1 804 . 1 1 69 69 PRO C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 805 . 1 1 69 69 PRO CA C 13 65.8 0.1 . 1 . . . . . . . . 4471 1 806 . 1 1 69 69 PRO CB C 13 30.7 0.1 . 1 . . . . . . . . 4471 1 807 . 1 1 69 69 PRO CG C 13 26.4 0.1 . 1 . . . . . . . . 4471 1 808 . 1 1 69 69 PRO CD C 13 48.5 0.1 . 1 . . . . . . . . 4471 1 809 . 1 1 70 70 LYS H H 1 7.77 0.01 . 1 . . . . . . . . 4471 1 810 . 1 1 70 70 LYS HA H 1 3.80 0.01 . 1 . . . . . . . . 4471 1 811 . 1 1 70 70 LYS HB2 H 1 1.63 0.01 . 1 . . . . . . . . 4471 1 812 . 1 1 70 70 LYS HB3 H 1 1.58 0.01 . 1 . . . . . . . . 4471 1 813 . 1 1 70 70 LYS HG2 H 1 1.11 0.01 . 1 . . . . . . . . 4471 1 814 . 1 1 70 70 LYS HG3 H 1 1.18 0.01 . 1 . . . . . . . . 4471 1 815 . 1 1 70 70 LYS HD2 H 1 1.47 0.01 . 1 . . . . . . . . 4471 1 816 . 1 1 70 70 LYS HD3 H 1 1.47 0.01 . 1 . . . . . . . . 4471 1 817 . 1 1 70 70 LYS HE2 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 818 . 1 1 70 70 LYS HE3 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 819 . 1 1 70 70 LYS C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 820 . 1 1 70 70 LYS CA C 13 57.7 0.1 . 1 . . . . . . . . 4471 1 821 . 1 1 70 70 LYS CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 822 . 1 1 70 70 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . 4471 1 823 . 1 1 70 70 LYS CD C 13 29.2 0.1 . 1 . . . . . . . . 4471 1 824 . 1 1 70 70 LYS CE C 13 41.7 0.1 . 1 . . . . . . . . 4471 1 825 . 1 1 70 70 LYS N N 15 111.7 0.1 . 1 . . . . . . . . 4471 1 826 . 1 1 71 71 ALA H H 1 7.14 0.01 . 1 . . . . . . . . 4471 1 827 . 1 1 71 71 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 4471 1 828 . 1 1 71 71 ALA HB1 H 1 1.27 0.01 . 1 . . . . . . . . 4471 1 829 . 1 1 71 71 ALA HB2 H 1 1.27 0.01 . 1 . . . . . . . . 4471 1 830 . 1 1 71 71 ALA HB3 H 1 1.27 0.01 . 1 . . . . . . . . 4471 1 831 . 1 1 71 71 ALA C C 13 178.3 0.1 . 1 . . . . . . . . 4471 1 832 . 1 1 71 71 ALA CA C 13 52.7 0.1 . 1 . . . . . . . . 4471 1 833 . 1 1 71 71 ALA CB C 13 19.4 0.1 . 1 . . . . . . . . 4471 1 834 . 1 1 71 71 ALA N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 835 . 1 1 72 72 VAL H H 1 7.34 0.01 . 1 . . . . . . . . 4471 1 836 . 1 1 72 72 VAL HA H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 837 . 1 1 72 72 VAL HB H 1 1.95 0.01 . 1 . . . . . . . . 4471 1 838 . 1 1 72 72 VAL HG11 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 839 . 1 1 72 72 VAL HG12 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 840 . 1 1 72 72 VAL HG13 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 841 . 1 1 72 72 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 842 . 1 1 72 72 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 843 . 1 1 72 72 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 844 . 1 1 72 72 VAL C C 13 176.4 0.1 . 1 . . . . . . . . 4471 1 845 . 1 1 72 72 VAL CA C 13 65.0 0.1 . 1 . . . . . . . . 4471 1 846 . 1 1 72 72 VAL CB C 13 33.1 0.1 . 1 . . . . . . . . 4471 1 847 . 1 1 72 72 VAL CG1 C 13 21.4 0.1 . 1 . . . . . . . . 4471 1 848 . 1 1 72 72 VAL CG2 C 13 22.9 0.1 . 1 . . . . . . . . 4471 1 849 . 1 1 72 72 VAL N N 15 118.7 0.1 . 1 . . . . . . . . 4471 1 850 . 1 1 73 73 VAL H H 1 8.26 0.01 . 1 . . . . . . . . 4471 1 851 . 1 1 73 73 VAL HA H 1 4.12 0.01 . 1 . . . . . . . . 4471 1 852 . 1 1 73 73 VAL HB H 1 1.94 0.01 . 1 . . . . . . . . 4471 1 853 . 1 1 73 73 VAL HG11 H 1 0.63 0.01 . 1 . . . . . . . . 4471 1 854 . 1 1 73 73 VAL HG12 H 1 0.63 0.01 . 1 . . . . . . . . 4471 1 855 . 1 1 73 73 VAL HG13 H 1 0.63 0.01 . 1 . . . . . . . . 4471 1 856 . 1 1 73 73 VAL HG21 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 857 . 1 1 73 73 VAL HG22 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 858 . 1 1 73 73 VAL HG23 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 859 . 1 1 73 73 VAL C C 13 173.2 0.1 . 1 . . . . . . . . 4471 1 860 . 1 1 73 73 VAL CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 861 . 1 1 73 73 VAL CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 862 . 1 1 73 73 VAL CG1 C 13 21.6 0.1 . 1 . . . . . . . . 4471 1 863 . 1 1 73 73 VAL CG2 C 13 20.9 0.1 . 1 . . . . . . . . 4471 1 864 . 1 1 73 73 VAL N N 15 122.0 0.1 . 1 . . . . . . . . 4471 1 865 . 1 1 74 74 LYS H H 1 8.10 0.01 . 1 . . . . . . . . 4471 1 866 . 1 1 74 74 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 4471 1 867 . 1 1 74 74 LYS HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4471 1 868 . 1 1 74 74 LYS HB3 H 1 1.65 0.01 . 1 . . . . . . . . 4471 1 869 . 1 1 74 74 LYS HG2 H 1 1.34 0.01 . 1 . . . . . . . . 4471 1 870 . 1 1 74 74 LYS HG3 H 1 1.40 0.01 . 1 . . . . . . . . 4471 1 871 . 1 1 74 74 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 872 . 1 1 74 74 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 873 . 1 1 74 74 LYS HE2 H 1 2.97 0.01 . 1 . . . . . . . . 4471 1 874 . 1 1 74 74 LYS HE3 H 1 2.97 0.01 . 1 . . . . . . . . 4471 1 875 . 1 1 74 74 LYS C C 13 178.3 0.1 . 1 . . . . . . . . 4471 1 876 . 1 1 74 74 LYS CA C 13 58.0 0.1 . 1 . . . . . . . . 4471 1 877 . 1 1 74 74 LYS CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 878 . 1 1 74 74 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 4471 1 879 . 1 1 74 74 LYS CD C 13 29.2 0.1 . 1 . . . . . . . . 4471 1 880 . 1 1 74 74 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 881 . 1 1 74 74 LYS N N 15 126.0 0.1 . 1 . . . . . . . . 4471 1 882 . 1 1 75 75 GLY H H 1 9.09 0.01 . 1 . . . . . . . . 4471 1 883 . 1 1 75 75 GLY HA2 H 1 3.66 0.01 . 1 . . . . . . . . 4471 1 884 . 1 1 75 75 GLY HA3 H 1 4.27 0.01 . 1 . . . . . . . . 4471 1 885 . 1 1 75 75 GLY C C 13 175.1 0.1 . 1 . . . . . . . . 4471 1 886 . 1 1 75 75 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4471 1 887 . 1 1 75 75 GLY N N 15 113.2 0.1 . 1 . . . . . . . . 4471 1 888 . 1 1 76 76 THR H H 1 7.93 0.01 . 1 . . . . . . . . 4471 1 889 . 1 1 76 76 THR HA H 1 4.35 0.01 . 1 . . . . . . . . 4471 1 890 . 1 1 76 76 THR HB H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 891 . 1 1 76 76 THR HG21 H 1 0.74 0.01 . 1 . . . . . . . . 4471 1 892 . 1 1 76 76 THR HG22 H 1 0.74 0.01 . 1 . . . . . . . . 4471 1 893 . 1 1 76 76 THR HG23 H 1 0.74 0.01 . 1 . . . . . . . . 4471 1 894 . 1 1 76 76 THR C C 13 173.3 0.1 . 1 . . . . . . . . 4471 1 895 . 1 1 76 76 THR CA C 13 61.2 0.1 . 1 . . . . . . . . 4471 1 896 . 1 1 76 76 THR CB C 13 68.3 0.1 . 1 . . . . . . . . 4471 1 897 . 1 1 76 76 THR CG2 C 13 18.9 0.1 . 1 . . . . . . . . 4471 1 898 . 1 1 76 76 THR N N 15 113.9 0.1 . 1 . . . . . . . . 4471 1 899 . 1 1 77 77 LYS H H 1 7.93 0.01 . 1 . . . . . . . . 4471 1 900 . 1 1 77 77 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 4471 1 901 . 1 1 77 77 LYS HB2 H 1 2.35 0.01 . 1 . . . . . . . . 4471 1 902 . 1 1 77 77 LYS HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4471 1 903 . 1 1 77 77 LYS HG2 H 1 1.84 0.01 . 1 . . . . . . . . 4471 1 904 . 1 1 77 77 LYS HG3 H 1 1.84 0.01 . 1 . . . . . . . . 4471 1 905 . 1 1 77 77 LYS HD2 H 1 2.12 0.01 . 1 . . . . . . . . 4471 1 906 . 1 1 77 77 LYS HD3 H 1 2.12 0.01 . 1 . . . . . . . . 4471 1 907 . 1 1 77 77 LYS HE2 H 1 3.31 0.01 . 1 . . . . . . . . 4471 1 908 . 1 1 77 77 LYS HE3 H 1 3.31 0.01 . 1 . . . . . . . . 4471 1 909 . 1 1 77 77 LYS C C 13 176.1 0.1 . 1 . . . . . . . . 4471 1 910 . 1 1 77 77 LYS CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 911 . 1 1 77 77 LYS CB C 13 33.4 0.1 . 1 . . . . . . . . 4471 1 912 . 1 1 77 77 LYS CG C 13 25.7 0.1 . 1 . . . . . . . . 4471 1 913 . 1 1 77 77 LYS CD C 13 29.7 0.1 . 1 . . . . . . . . 4471 1 914 . 1 1 77 77 LYS CE C 13 42.7 0.1 . 1 . . . . . . . . 4471 1 915 . 1 1 77 77 LYS N N 15 123.6 0.1 . 1 . . . . . . . . 4471 1 916 . 1 1 78 78 MET H H 1 7.78 0.01 . 1 . . . . . . . . 4471 1 917 . 1 1 78 78 MET HA H 1 3.14 0.01 . 1 . . . . . . . . 4471 1 918 . 1 1 78 78 MET HB2 H 1 -2.51 0.01 . 1 . . . . . . . . 4471 1 919 . 1 1 78 78 MET HB3 H 1 -0.06 0.01 . 1 . . . . . . . . 4471 1 920 . 1 1 78 78 MET HG2 H 1 -1.94 0.01 . 1 . . . . . . . . 4471 1 921 . 1 1 78 78 MET HG3 H 1 -3.76 0.01 . 1 . . . . . . . . 4471 1 922 . 1 1 78 78 MET HE1 H 1 -3.36 0.01 . 1 . . . . . . . . 4471 1 923 . 1 1 78 78 MET HE2 H 1 -3.36 0.01 . 1 . . . . . . . . 4471 1 924 . 1 1 78 78 MET HE3 H 1 -3.36 0.01 . 1 . . . . . . . . 4471 1 925 . 1 1 78 78 MET C C 13 176.1 0.1 . 1 . . . . . . . . 4471 1 926 . 1 1 78 78 MET CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 927 . 1 1 78 78 MET CB C 13 27.9 0.1 . 1 . . . . . . . . 4471 1 928 . 1 1 78 78 MET CG C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 929 . 1 1 78 78 MET CE C 13 16.3 0.1 . 1 . . . . . . . . 4471 1 930 . 1 1 78 78 MET N N 15 124.0 0.1 . 1 . . . . . . . . 4471 1 931 . 1 1 79 79 ALA H H 1 8.14 0.01 . 1 . . . . . . . . 4471 1 932 . 1 1 79 79 ALA HA H 1 4.02 0.01 . 1 . . . . . . . . 4471 1 933 . 1 1 79 79 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 4471 1 934 . 1 1 79 79 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 4471 1 935 . 1 1 79 79 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 4471 1 936 . 1 1 79 79 ALA C C 13 174.1 0.1 . 1 . . . . . . . . 4471 1 937 . 1 1 79 79 ALA CA C 13 50.7 0.1 . 1 . . . . . . . . 4471 1 938 . 1 1 79 79 ALA CB C 13 17.1 0.1 . 1 . . . . . . . . 4471 1 939 . 1 1 79 79 ALA N N 15 134.5 0.1 . 1 . . . . . . . . 4471 1 940 . 1 1 80 80 PHE H H 1 6.14 0.01 . 1 . . . . . . . . 4471 1 941 . 1 1 80 80 PHE HA H 1 4.50 0.01 . 1 . . . . . . . . 4471 1 942 . 1 1 80 80 PHE HB2 H 1 2.11 0.01 . 1 . . . . . . . . 4471 1 943 . 1 1 80 80 PHE HB3 H 1 0.50 0.01 . 1 . . . . . . . . 4471 1 944 . 1 1 80 80 PHE HD1 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 945 . 1 1 80 80 PHE HD2 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 946 . 1 1 80 80 PHE HE1 H 1 7.37 0.01 . 1 . . . . . . . . 4471 1 947 . 1 1 80 80 PHE HE2 H 1 7.37 0.01 . 1 . . . . . . . . 4471 1 948 . 1 1 80 80 PHE HZ H 1 7.24 0.01 . 1 . . . . . . . . 4471 1 949 . 1 1 80 80 PHE C C 13 174.5 0.1 . 1 . . . . . . . . 4471 1 950 . 1 1 80 80 PHE CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 951 . 1 1 80 80 PHE CB C 13 41.9 0.1 . 1 . . . . . . . . 4471 1 952 . 1 1 80 80 PHE CD1 C 13 131.1 0.1 . 9 . . . . . . . . 4471 1 953 . 1 1 80 80 PHE CD2 C 13 131.1 0.1 . 9 . . . . . . . . 4471 1 954 . 1 1 80 80 PHE CE1 C 13 131.3 0.1 . 9 . . . . . . . . 4471 1 955 . 1 1 80 80 PHE CE2 C 13 131.3 0.1 . 9 . . . . . . . . 4471 1 956 . 1 1 80 80 PHE CZ C 13 131.9 0.1 . 1 . . . . . . . . 4471 1 957 . 1 1 80 80 PHE N N 15 119.4 0.1 . 1 . . . . . . . . 4471 1 958 . 1 1 81 81 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 4471 1 959 . 1 1 81 81 ALA HA H 1 3.60 0.01 . 1 . . . . . . . . 4471 1 960 . 1 1 81 81 ALA HB1 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 961 . 1 1 81 81 ALA HB2 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 962 . 1 1 81 81 ALA HB3 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 963 . 1 1 81 81 ALA C C 13 177.1 0.1 . 1 . . . . . . . . 4471 1 964 . 1 1 81 81 ALA CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 965 . 1 1 81 81 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 4471 1 966 . 1 1 81 81 ALA N N 15 128.5 0.1 . 1 . . . . . . . . 4471 1 967 . 1 1 82 82 GLY H H 1 4.50 0.01 . 1 . . . . . . . . 4471 1 968 . 1 1 82 82 GLY HA2 H 1 2.86 0.01 . 1 . . . . . . . . 4471 1 969 . 1 1 82 82 GLY HA3 H 1 4.28 0.01 . 1 . . . . . . . . 4471 1 970 . 1 1 82 82 GLY C C 13 171.4 0.1 . 1 . . . . . . . . 4471 1 971 . 1 1 82 82 GLY CA C 13 42.7 0.1 . 1 . . . . . . . . 4471 1 972 . 1 1 82 82 GLY N N 15 100.1 0.1 . 1 . . . . . . . . 4471 1 973 . 1 1 83 83 LEU H H 1 8.26 0.01 . 1 . . . . . . . . 4471 1 974 . 1 1 83 83 LEU HA H 1 5.01 0.01 . 1 . . . . . . . . 4471 1 975 . 1 1 83 83 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4471 1 976 . 1 1 83 83 LEU HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 977 . 1 1 83 83 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 4471 1 978 . 1 1 83 83 LEU HD11 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 979 . 1 1 83 83 LEU HD12 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 980 . 1 1 83 83 LEU HD13 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 981 . 1 1 83 83 LEU HD21 H 1 1.23 0.01 . 1 . . . . . . . . 4471 1 982 . 1 1 83 83 LEU HD22 H 1 1.23 0.01 . 1 . . . . . . . . 4471 1 983 . 1 1 83 83 LEU HD23 H 1 1.23 0.01 . 1 . . . . . . . . 4471 1 984 . 1 1 83 83 LEU C C 13 173.9 0.1 . 1 . . . . . . . . 4471 1 985 . 1 1 83 83 LEU CA C 13 50.6 0.1 . 1 . . . . . . . . 4471 1 986 . 1 1 83 83 LEU CB C 13 44.1 0.1 . 1 . . . . . . . . 4471 1 987 . 1 1 83 83 LEU CG C 13 26.8 0.1 . 9 . . . . . . . . 4471 1 988 . 1 1 83 83 LEU CD1 C 13 27.6 0.1 . 1 . . . . . . . . 4471 1 989 . 1 1 83 83 LEU CD2 C 13 24.8 0.1 . 1 . . . . . . . . 4471 1 990 . 1 1 83 83 LEU N N 15 119.9 0.1 . 1 . . . . . . . . 4471 1 991 . 1 1 84 84 PRO HA H 1 4.30 0.01 . 1 . . . . . . . . 4471 1 992 . 1 1 84 84 PRO HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4471 1 993 . 1 1 84 84 PRO HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 994 . 1 1 84 84 PRO HG2 H 1 1.96 0.01 . 1 . . . . . . . . 4471 1 995 . 1 1 84 84 PRO HG3 H 1 1.96 0.01 . 1 . . . . . . . . 4471 1 996 . 1 1 84 84 PRO HD2 H 1 3.94 0.01 . 1 . . . . . . . . 4471 1 997 . 1 1 84 84 PRO HD3 H 1 3.58 0.01 . 1 . . . . . . . . 4471 1 998 . 1 1 84 84 PRO C C 13 177.9 0.1 . 1 . . . . . . . . 4471 1 999 . 1 1 84 84 PRO CA C 13 64.3 0.1 . 1 . . . . . . . . 4471 1 1000 . 1 1 84 84 PRO CB C 13 32.7 0.1 . 1 . . . . . . . . 4471 1 1001 . 1 1 84 84 PRO CG C 13 26.9 0.1 . 1 . . . . . . . . 4471 1 1002 . 1 1 84 84 PRO CD C 13 51.2 0.1 . 1 . . . . . . . . 4471 1 1003 . 1 1 85 85 LYS H H 1 8.61 0.01 . 1 . . . . . . . . 4471 1 1004 . 1 1 85 85 LYS HA H 1 4.57 0.01 . 1 . . . . . . . . 4471 1 1005 . 1 1 85 85 LYS HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4471 1 1006 . 1 1 85 85 LYS HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 1007 . 1 1 85 85 LYS HG2 H 1 1.45 0.01 . 1 . . . . . . . . 4471 1 1008 . 1 1 85 85 LYS HG3 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 1009 . 1 1 85 85 LYS HD2 H 1 1.75 0.01 . 1 . . . . . . . . 4471 1 1010 . 1 1 85 85 LYS HD3 H 1 1.75 0.01 . 1 . . . . . . . . 4471 1 1011 . 1 1 85 85 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . 4471 1 1012 . 1 1 85 85 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . 4471 1 1013 . 1 1 85 85 LYS C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 1014 . 1 1 85 85 LYS CA C 13 56.0 0.1 . 1 . . . . . . . . 4471 1 1015 . 1 1 85 85 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 4471 1 1016 . 1 1 85 85 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . 4471 1 1017 . 1 1 85 85 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 1018 . 1 1 85 85 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 1019 . 1 1 85 85 LYS N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 1020 . 1 1 86 86 ILE H H 1 8.90 0.01 . 1 . . . . . . . . 4471 1 1021 . 1 1 86 86 ILE HA H 1 3.74 0.01 . 1 . . . . . . . . 4471 1 1022 . 1 1 86 86 ILE HB H 1 1.89 0.01 . 1 . . . . . . . . 4471 1 1023 . 1 1 86 86 ILE HG12 H 1 1.22 0.01 . 1 . . . . . . . . 4471 1 1024 . 1 1 86 86 ILE HG13 H 1 1.63 0.01 . 1 . . . . . . . . 4471 1 1025 . 1 1 86 86 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1026 . 1 1 86 86 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1027 . 1 1 86 86 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1028 . 1 1 86 86 ILE HD11 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 1029 . 1 1 86 86 ILE HD12 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 1030 . 1 1 86 86 ILE HD13 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 1031 . 1 1 86 86 ILE C C 13 176.7 0.1 . 1 . . . . . . . . 4471 1 1032 . 1 1 86 86 ILE CA C 13 65.0 0.1 . 1 . . . . . . . . 4471 1 1033 . 1 1 86 86 ILE CB C 13 37.9 0.1 . 1 . . . . . . . . 4471 1 1034 . 1 1 86 86 ILE CG1 C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 1035 . 1 1 86 86 ILE CG2 C 13 16.4 0.1 . 1 . . . . . . . . 4471 1 1036 . 1 1 86 86 ILE CD1 C 13 14.1 0.1 . 1 . . . . . . . . 4471 1 1037 . 1 1 86 86 ILE N N 15 128.3 0.1 . 1 . . . . . . . . 4471 1 1038 . 1 1 87 87 GLU H H 1 9.06 0.01 . 1 . . . . . . . . 4471 1 1039 . 1 1 87 87 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . 4471 1 1040 . 1 1 87 87 GLU HB2 H 1 2.03 0.01 . 1 . . . . . . . . 4471 1 1041 . 1 1 87 87 GLU HB3 H 1 2.03 0.01 . 1 . . . . . . . . 4471 1 1042 . 1 1 87 87 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . 4471 1 1043 . 1 1 87 87 GLU HG3 H 1 2.48 0.01 . 1 . . . . . . . . 4471 1 1044 . 1 1 87 87 GLU C C 13 178.2 0.1 . 1 . . . . . . . . 4471 1 1045 . 1 1 87 87 GLU CA C 13 60.0 0.1 . 1 . . . . . . . . 4471 1 1046 . 1 1 87 87 GLU CB C 13 28.7 0.1 . 1 . . . . . . . . 4471 1 1047 . 1 1 87 87 GLU CG C 13 36.4 0.1 . 1 . . . . . . . . 4471 1 1048 . 1 1 87 87 GLU N N 15 120.8 0.1 . 1 . . . . . . . . 4471 1 1049 . 1 1 88 88 ASP H H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 1050 . 1 1 88 88 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . 4471 1 1051 . 1 1 88 88 ASP HB2 H 1 3.03 0.01 . 1 . . . . . . . . 4471 1 1052 . 1 1 88 88 ASP HB3 H 1 2.72 0.01 . 1 . . . . . . . . 4471 1 1053 . 1 1 88 88 ASP C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 1054 . 1 1 88 88 ASP CA C 13 57.5 0.1 . 1 . . . . . . . . 4471 1 1055 . 1 1 88 88 ASP CB C 13 40.4 0.1 . 1 . . . . . . . . 4471 1 1056 . 1 1 88 88 ASP N N 15 116.7 0.1 . 1 . . . . . . . . 4471 1 1057 . 1 1 89 89 ARG H H 1 7.45 0.01 . 1 . . . . . . . . 4471 1 1058 . 1 1 89 89 ARG HA H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 1059 . 1 1 89 89 ARG HB2 H 1 2.35 0.01 . 1 . . . . . . . . 4471 1 1060 . 1 1 89 89 ARG HB3 H 1 1.47 0.01 . 1 . . . . . . . . 4471 1 1061 . 1 1 89 89 ARG HG2 H 1 1.21 0.01 . 1 . . . . . . . . 4471 1 1062 . 1 1 89 89 ARG HG3 H 1 2.06 0.01 . 1 . . . . . . . . 4471 1 1063 . 1 1 89 89 ARG HD2 H 1 3.25 0.01 . 1 . . . . . . . . 4471 1 1064 . 1 1 89 89 ARG HD3 H 1 3.53 0.01 . 1 . . . . . . . . 4471 1 1065 . 1 1 89 89 ARG HE H 1 7.38 0.01 . 1 . . . . . . . . 4471 1 1066 . 1 1 89 89 ARG HH11 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 1067 . 1 1 89 89 ARG HH12 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 1068 . 1 1 89 89 ARG C C 13 177.5 0.1 . 1 . . . . . . . . 4471 1 1069 . 1 1 89 89 ARG CA C 13 61.2 0.1 . 1 . . . . . . . . 4471 1 1070 . 1 1 89 89 ARG CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 1071 . 1 1 89 89 ARG CG C 13 30.4 0.1 . 1 . . . . . . . . 4471 1 1072 . 1 1 89 89 ARG CD C 13 44.0 0.1 . 1 . . . . . . . . 4471 1 1073 . 1 1 89 89 ARG N N 15 117.4 0.1 . 1 . . . . . . . . 4471 1 1074 . 1 1 89 89 ARG NE N 15 81.6 0.1 . 1 . . . . . . . . 4471 1 1075 . 1 1 89 89 ARG NH1 N 15 71.6 0.1 . 1 . . . . . . . . 4471 1 1076 . 1 1 90 90 ALA H H 1 8.89 0.01 . 1 . . . . . . . . 4471 1 1077 . 1 1 90 90 ALA HA H 1 3.99 0.01 . 1 . . . . . . . . 4471 1 1078 . 1 1 90 90 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1079 . 1 1 90 90 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1080 . 1 1 90 90 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1081 . 1 1 90 90 ALA C C 13 181.2 0.1 . 1 . . . . . . . . 4471 1 1082 . 1 1 90 90 ALA CA C 13 55.2 0.1 . 1 . . . . . . . . 4471 1 1083 . 1 1 90 90 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 4471 1 1084 . 1 1 90 90 ALA N N 15 119.9 0.1 . 1 . . . . . . . . 4471 1 1085 . 1 1 91 91 ASN H H 1 8.70 0.01 . 1 . . . . . . . . 4471 1 1086 . 1 1 91 91 ASN HA H 1 4.39 0.01 . 1 . . . . . . . . 4471 1 1087 . 1 1 91 91 ASN HB2 H 1 2.90 0.01 . 1 . . . . . . . . 4471 1 1088 . 1 1 91 91 ASN HB3 H 1 2.80 0.01 . 1 . . . . . . . . 4471 1 1089 . 1 1 91 91 ASN HD21 H 1 7.41 0.01 . 1 . . . . . . . . 4471 1 1090 . 1 1 91 91 ASN HD22 H 1 8.16 0.01 . 1 . . . . . . . . 4471 1 1091 . 1 1 91 91 ASN C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 1092 . 1 1 91 91 ASN CA C 13 56.0 0.1 . 1 . . . . . . . . 4471 1 1093 . 1 1 91 91 ASN CB C 13 36.7 0.1 . 1 . . . . . . . . 4471 1 1094 . 1 1 91 91 ASN N N 15 118.1 0.1 . 1 . . . . . . . . 4471 1 1095 . 1 1 91 91 ASN ND2 N 15 114.8 0.1 . 1 . . . . . . . . 4471 1 1096 . 1 1 92 92 LEU H H 1 8.49 0.01 . 1 . . . . . . . . 4471 1 1097 . 1 1 92 92 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 4471 1 1098 . 1 1 92 92 LEU HB2 H 1 2.32 0.01 . 1 . . . . . . . . 4471 1 1099 . 1 1 92 92 LEU HB3 H 1 2.32 0.01 . 1 . . . . . . . . 4471 1 1100 . 1 1 92 92 LEU HG H 1 1.91 0.01 . 1 . . . . . . . . 4471 1 1101 . 1 1 92 92 LEU HD11 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1102 . 1 1 92 92 LEU HD12 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1103 . 1 1 92 92 LEU HD13 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1104 . 1 1 92 92 LEU HD21 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1105 . 1 1 92 92 LEU HD22 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1106 . 1 1 92 92 LEU HD23 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1107 . 1 1 92 92 LEU C C 13 178.3 0.1 . 1 . . . . . . . . 4471 1 1108 . 1 1 92 92 LEU CA C 13 58.5 0.1 . 1 . . . . . . . . 4471 1 1109 . 1 1 92 92 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 1110 . 1 1 92 92 LEU CG C 13 27.9 0.1 . 1 . . . . . . . . 4471 1 1111 . 1 1 92 92 LEU CD1 C 13 27.9 0.1 . 2 . . . . . . . . 4471 1 1112 . 1 1 92 92 LEU CD2 C 13 24.4 0.1 . 2 . . . . . . . . 4471 1 1113 . 1 1 92 92 LEU N N 15 122.6 0.1 . 1 . . . . . . . . 4471 1 1114 . 1 1 93 93 ILE H H 1 8.68 0.01 . 1 . . . . . . . . 4471 1 1115 . 1 1 93 93 ILE HA H 1 3.56 0.01 . 1 . . . . . . . . 4471 1 1116 . 1 1 93 93 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 1117 . 1 1 93 93 ILE HG12 H 1 1.01 0.01 . 1 . . . . . . . . 4471 1 1118 . 1 1 93 93 ILE HG13 H 1 1.96 0.01 . 1 . . . . . . . . 4471 1 1119 . 1 1 93 93 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1120 . 1 1 93 93 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1121 . 1 1 93 93 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1122 . 1 1 93 93 ILE HD11 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1123 . 1 1 93 93 ILE HD12 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1124 . 1 1 93 93 ILE HD13 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1125 . 1 1 93 93 ILE C C 13 176.8 0.1 . 1 . . . . . . . . 4471 1 1126 . 1 1 93 93 ILE CA C 13 66.8 0.1 . 1 . . . . . . . . 4471 1 1127 . 1 1 93 93 ILE CB C 13 37.9 0.1 . 1 . . . . . . . . 4471 1 1128 . 1 1 93 93 ILE CG1 C 13 30.9 0.1 . 1 . . . . . . . . 4471 1 1129 . 1 1 93 93 ILE CG2 C 13 17.1 0.1 . 1 . . . . . . . . 4471 1 1130 . 1 1 93 93 ILE CD1 C 13 14.9 0.1 . 1 . . . . . . . . 4471 1 1131 . 1 1 93 93 ILE N N 15 120.7 0.1 . 1 . . . . . . . . 4471 1 1132 . 1 1 94 94 ALA H H 1 7.89 0.01 . 1 . . . . . . . . 4471 1 1133 . 1 1 94 94 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 1134 . 1 1 94 94 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 1135 . 1 1 94 94 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 1136 . 1 1 94 94 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 1137 . 1 1 94 94 ALA C C 13 180.4 0.1 . 1 . . . . . . . . 4471 1 1138 . 1 1 94 94 ALA CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 1139 . 1 1 94 94 ALA CB C 13 17.9 0.1 . 1 . . . . . . . . 4471 1 1140 . 1 1 94 94 ALA N N 15 121.1 0.1 . 1 . . . . . . . . 4471 1 1141 . 1 1 95 95 TYR H H 1 8.15 0.01 . 1 . . . . . . . . 4471 1 1142 . 1 1 95 95 TYR HA H 1 4.32 0.01 . 1 . . . . . . . . 4471 1 1143 . 1 1 95 95 TYR HB2 H 1 3.72 0.01 . 1 . . . . . . . . 4471 1 1144 . 1 1 95 95 TYR HB3 H 1 3.30 0.01 . 1 . . . . . . . . 4471 1 1145 . 1 1 95 95 TYR HD1 H 1 6.88 0.01 . 1 . . . . . . . . 4471 1 1146 . 1 1 95 95 TYR HD2 H 1 6.88 0.01 . 1 . . . . . . . . 4471 1 1147 . 1 1 95 95 TYR HE1 H 1 6.27 0.01 . 1 . . . . . . . . 4471 1 1148 . 1 1 95 95 TYR HE2 H 1 6.27 0.01 . 1 . . . . . . . . 4471 1 1149 . 1 1 95 95 TYR C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 1150 . 1 1 95 95 TYR CA C 13 61.1 0.1 . 1 . . . . . . . . 4471 1 1151 . 1 1 95 95 TYR CB C 13 37.7 0.1 . 1 . . . . . . . . 4471 1 1152 . 1 1 95 95 TYR CD1 C 13 132.7 0.1 . 1 . . . . . . . . 4471 1 1153 . 1 1 95 95 TYR CD2 C 13 132.7 0.1 . 1 . . . . . . . . 4471 1 1154 . 1 1 95 95 TYR CE1 C 13 114.9 0.1 . 1 . . . . . . . . 4471 1 1155 . 1 1 95 95 TYR CE2 C 13 114.9 0.1 . 1 . . . . . . . . 4471 1 1156 . 1 1 95 95 TYR N N 15 118.9 0.1 . 1 . . . . . . . . 4471 1 1157 . 1 1 96 96 LEU H H 1 8.90 0.01 . 1 . . . . . . . . 4471 1 1158 . 1 1 96 96 LEU HA H 1 3.55 0.01 . 1 . . . . . . . . 4471 1 1159 . 1 1 96 96 LEU HB2 H 1 1.97 0.01 . 1 . . . . . . . . 4471 1 1160 . 1 1 96 96 LEU HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4471 1 1161 . 1 1 96 96 LEU HG H 1 1.24 0.01 . 1 . . . . . . . . 4471 1 1162 . 1 1 96 96 LEU HD11 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 1163 . 1 1 96 96 LEU HD12 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 1164 . 1 1 96 96 LEU HD13 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 1165 . 1 1 96 96 LEU HD21 H 1 0.56 0.01 . 1 . . . . . . . . 4471 1 1166 . 1 1 96 96 LEU HD22 H 1 0.56 0.01 . 1 . . . . . . . . 4471 1 1167 . 1 1 96 96 LEU HD23 H 1 0.56 0.01 . 1 . . . . . . . . 4471 1 1168 . 1 1 96 96 LEU C C 13 180.1 0.1 . 1 . . . . . . . . 4471 1 1169 . 1 1 96 96 LEU CA C 13 57.7 0.1 . 1 . . . . . . . . 4471 1 1170 . 1 1 96 96 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 1171 . 1 1 96 96 LEU CG C 13 21.6 0.1 . 1 . . . . . . . . 4471 1 1172 . 1 1 96 96 LEU CD1 C 13 25.2 0.1 . 1 . . . . . . . . 4471 1 1173 . 1 1 96 96 LEU CD2 C 13 22.1 0.1 . 1 . . . . . . . . 4471 1 1174 . 1 1 96 96 LEU N N 15 119.7 0.1 . 1 . . . . . . . . 4471 1 1175 . 1 1 97 97 GLU H H 1 8.60 0.01 . 1 . . . . . . . . 4471 1 1176 . 1 1 97 97 GLU HA H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 1177 . 1 1 97 97 GLU HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 1178 . 1 1 97 97 GLU HB3 H 1 2.10 0.01 . 1 . . . . . . . . 4471 1 1179 . 1 1 97 97 GLU HG2 H 1 2.55 0.01 . 1 . . . . . . . . 4471 1 1180 . 1 1 97 97 GLU HG3 H 1 2.81 0.01 . 1 . . . . . . . . 4471 1 1181 . 1 1 97 97 GLU C C 13 177.3 0.1 . 1 . . . . . . . . 4471 1 1182 . 1 1 97 97 GLU CA C 13 59.7 0.1 . 1 . . . . . . . . 4471 1 1183 . 1 1 97 97 GLU CB C 13 29.2 0.1 . 1 . . . . . . . . 4471 1 1184 . 1 1 97 97 GLU CG C 13 36.4 0.1 . 1 . . . . . . . . 4471 1 1185 . 1 1 97 97 GLU N N 15 120.0 0.1 . 1 . . . . . . . . 4471 1 1186 . 1 1 98 98 GLY H H 1 7.32 0.01 . 1 . . . . . . . . 4471 1 1187 . 1 1 98 98 GLY HA2 H 1 4.23 0.01 . 1 . . . . . . . . 4471 1 1188 . 1 1 98 98 GLY HA3 H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 1189 . 1 1 98 98 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4471 1 1190 . 1 1 98 98 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4471 1 1191 . 1 1 98 98 GLY N N 15 103.4 0.1 . 1 . . . . . . . . 4471 1 1192 . 1 1 99 99 GLN H H 1 7.38 0.01 . 1 . . . . . . . . 4471 1 1193 . 1 1 99 99 GLN HA H 1 4.33 0.01 . 1 . . . . . . . . 4471 1 1194 . 1 1 99 99 GLN HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4471 1 1195 . 1 1 99 99 GLN HB3 H 1 1.84 0.01 . 1 . . . . . . . . 4471 1 1196 . 1 1 99 99 GLN HG2 H 1 1.97 0.01 . 1 . . . . . . . . 4471 1 1197 . 1 1 99 99 GLN HG3 H 1 1.46 0.01 . 1 . . . . . . . . 4471 1 1198 . 1 1 99 99 GLN HE21 H 1 6.46 0.01 . 1 . . . . . . . . 4471 1 1199 . 1 1 99 99 GLN HE22 H 1 6.66 0.01 . 1 . . . . . . . . 4471 1 1200 . 1 1 99 99 GLN C C 13 173.6 0.1 . 1 . . . . . . . . 4471 1 1201 . 1 1 99 99 GLN CA C 13 53.2 0.1 . 1 . . . . . . . . 4471 1 1202 . 1 1 99 99 GLN CB C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 1203 . 1 1 99 99 GLN CG C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 1204 . 1 1 99 99 GLN CD C 13 178.6 0.1 . 1 . . . . . . . . 4471 1 1205 . 1 1 99 99 GLN N N 15 120.7 0.1 . 1 . . . . . . . . 4471 1 1206 . 1 1 99 99 GLN NE2 N 15 114.0 0.1 . 1 . . . . . . . . 4471 1 1207 . 1 1 100 100 GLN H H 1 7.90 0.01 . 1 . . . . . . . . 4471 1 1208 . 1 1 100 100 GLN HA H 1 4.07 0.01 . 1 . . . . . . . . 4471 1 1209 . 1 1 100 100 GLN HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4471 1 1210 . 1 1 100 100 GLN HB3 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 1211 . 1 1 100 100 GLN HG2 H 1 2.26 0.01 . 1 . . . . . . . . 4471 1 1212 . 1 1 100 100 GLN HG3 H 1 2.26 0.01 . 1 . . . . . . . . 4471 1 1213 . 1 1 100 100 GLN HE21 H 1 6.82 0.01 . 1 . . . . . . . . 4471 1 1214 . 1 1 100 100 GLN HE22 H 1 7.42 0.01 . 1 . . . . . . . . 4471 1 1215 . 1 1 100 100 GLN C C 13 180.5 0.1 . 1 . . . . . . . . 4471 1 1216 . 1 1 100 100 GLN CA C 13 57.7 0.1 . 1 . . . . . . . . 4471 1 1217 . 1 1 100 100 GLN CB C 13 30.5 0.1 . 1 . . . . . . . . 4471 1 1218 . 1 1 100 100 GLN CG C 13 33.7 0.1 . 1 . . . . . . . . 4471 1 1219 . 1 1 100 100 GLN CD C 13 180.8 0.1 . 1 . . . . . . . . 4471 1 1220 . 1 1 100 100 GLN N N 15 125.7 0.1 . 1 . . . . . . . . 4471 1 1221 . 1 1 100 100 GLN NE2 N 15 112.1 0.1 . 1 . . . . . . . . 4471 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 4471 _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 ; 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 $sample_1 . 4471 2 . . 2 $sample_2 . 4471 2 . . 3 $sample_3 . 4471 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 HEM CHA C 13 97.0 0.1 . 1 . . . . . . . . 4471 2 2 . 2 2 1 1 HEM HHA H 1 9.53 0.01 . 1 . . . . . . . . 4471 2 3 . 2 2 1 1 HEM CHB C 13 99.4 0.1 . 1 . . . . . . . . 4471 2 4 . 2 2 1 1 HEM HHB H 1 9.04 0.01 . 1 . . . . . . . . 4471 2 5 . 2 2 1 1 HEM CHC C 13 98.9 0.1 . 1 . . . . . . . . 4471 2 6 . 2 2 1 1 HEM HHC H 1 8.96 0.01 . 1 . . . . . . . . 4471 2 7 . 2 2 1 1 HEM CHD C 13 100.2 0.1 . 1 . . . . . . . . 4471 2 8 . 2 2 1 1 HEM HHD H 1 9.73 0.01 . 1 . . . . . . . . 4471 2 9 . 2 2 1 1 HEM CAA C 13 24.6 0.1 . 1 . . . . . . . . 4471 2 10 . 2 2 1 1 HEM HAA1 H 1 4.32 0.01 . 1 . . . . . . . . 4471 2 11 . 2 2 1 1 HEM HAA2 H 1 3.97 0.01 . 1 . . . . . . . . 4471 2 12 . 2 2 1 1 HEM CBA C 13 24.7 0.1 . 1 . . . . . . . . 4471 2 13 . 2 2 1 1 HEM HBA1 H 1 2.83 0.01 . 1 . . . . . . . . 4471 2 14 . 2 2 1 1 HEM HBA2 H 1 2.67 0.01 . 1 . . . . . . . . 4471 2 15 . 2 2 1 1 HEM CAB C 13 34.9 0.1 . 1 . . . . . . . . 4471 2 16 . 2 2 1 1 HEM HAB H 1 4.77 0.01 . 1 . . . . . . . . 4471 2 17 . 2 2 1 1 HEM CAC C 13 38.6 0.1 . 1 . . . . . . . . 4471 2 18 . 2 2 1 1 HEM HAC H 1 6.40 0.01 . 1 . . . . . . . . 4471 2 19 . 2 2 1 1 HEM CAD C 13 25.5 0.1 . 1 . . . . . . . . 4471 2 20 . 2 2 1 1 HEM HAD1 H 1 4.48 0.01 . 1 . . . . . . . . 4471 2 21 . 2 2 1 1 HEM HAD2 H 1 4.26 0.01 . 1 . . . . . . . . 4471 2 22 . 2 2 1 1 HEM CBD C 13 25.8 0.1 . 1 . . . . . . . . 4471 2 23 . 2 2 1 1 HEM HBD1 H 1 3.26 0.01 . 2 . . . . . . . . 4471 2 24 . 2 2 1 1 HEM HBD2 H 1 2.61 0.01 . 2 . . . . . . . . 4471 2 25 . 2 2 1 1 HEM CMA C 13 12.4 0.1 . 1 . . . . . . . . 4471 2 26 . 2 2 1 1 HEM CMB C 13 16.1 0.1 . 1 . . . . . . . . 4471 2 27 . 2 2 1 1 HEM CBB C 13 24.9 0.1 . 1 . . . . . . . . 4471 2 28 . 2 2 1 1 HEM CMC C 13 15.0 0.1 . 1 . . . . . . . . 4471 2 29 . 2 2 1 1 HEM CBC C 13 23.0 0.1 . 1 . . . . . . . . 4471 2 30 . 2 2 1 1 HEM CMD C 13 14.6 0.1 . 1 . . . . . . . . 4471 2 31 . 2 2 1 1 HEM HMA H 1 2.10 0.01 . 1 . . . . . . . . 4471 2 32 . 2 2 1 1 HEM HMB H 1 3.41 0.01 . 1 . . . . . . . . 4471 2 33 . 2 2 1 1 HEM HBB H 1 1.63 0.01 . 1 . . . . . . . . 4471 2 34 . 2 2 1 1 HEM HMC H 1 3.85 0.01 . 1 . . . . . . . . 4471 2 35 . 2 2 1 1 HEM HBC H 1 2.53 0.01 . 1 . . . . . . . . 4471 2 36 . 2 2 1 1 HEM HMD H 1 3.57 0.01 . 1 . . . . . . . . 4471 2 stop_ save_