data_4955 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4955 _Entry.Title ; NMR Structure of Cysteinyl-phosphorylated Enzyme IIB of the N,N'-diacetylchitobiose-specific Phosphoenolpyruvate-dependent Phosphotransferase System of Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-02-07 _Entry.Accession_date 2001-02-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Eiso Ab . . . 4955 2 Gea Schuurman-Wolters . K. . 4955 3 Dieter Nijlant . . . 4955 4 Klaas Dijkstra . . . 4955 5 Milton Saier . H. Jr. 4955 6 George Robillard . T. . 4955 7 Ruud Scheek . M. . 4955 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4955 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 482 4955 '15N chemical shifts' 114 4955 '1H chemical shifts' 623 4955 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-28 2001-02-07 update BMRB 'Updating non-standard residue' 4955 1 . . 2001-08-22 2001-02-07 original author . 4955 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4955 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21251097 _Citation.DOI . _Citation.PubMed_ID 11352587 _Citation.Full_citation . _Citation.Title ; NMR Structure of Cysteinyl-phosphorylated Enzyme IIB of the N,N'-diacetylchitobiose-specific Phosphoenolpyruvate-dependent Phosphotransferase System of Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 308 _Citation.Journal_issue 5 _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 993 _Citation.Page_last 1009 _Citation.Year 2001 _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 Eiso Ab . . . 4955 1 2 Gea Schuurman-Wolters . K. . 4955 1 3 Dieter Nijlant . . . 4955 1 4 Klaas Dijkstra . . . 4955 1 5 Milton Saier . H. Jr. 4955 1 6 George Robillard . T. . 4955 1 7 Ruud Scheek . M. . 4955 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ambiguous restraints' 4955 1 chitobiose 4955 1 cysteinyl-phosphate 4955 1 IIB-chitobiose 4955 1 phosphocysteine 4955 1 PTS 4955 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4955 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8003964 _Citation.Full_citation ; Eiso AB and Gea K. Schuurman-Wolters and Saier, Jr., Milton H. and Jonathan Reizer and Michel Jacuinod and Peter Roepstorff. Enzyme IIB-cellobiose of the phosphoenolpyruvate-dependent phosphotransferase system of Escherichia coli: backbone assignment and secondary structure determined by three-dimensional NMR spectroscopy Protein Sci. 1994. 3(2):282-290 ; _Citation.Title 'Enzyme IIBcellobiose of the phosphoenol-pyruvate-dependent phosphotransferase system of Escherichia coli: backbone assignment and secondary structure determined by three-dimensional NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 3 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0961-8368 _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 282 _Citation.Page_last 290 _Citation.Year 1994 _Citation.Details ; The assignment of backbone resonances and the secondary structure determination of the Cys 10 Ser mutant of enzyme IIBcellobiose of the Escherichia coli cellobiose-specific phosphoenol-pyruvate-dependent phosphotransferase system are presented. The backbone resonances were assigned using 4 triple resonance experiments, the HNCA and HN(CO)CA experiments, correlating backbone 1H, 15N, and 13C alpha resonances, and the HN(CA)CO and HNCO experiments, correlating backbone 1H,15N and 13CO resonances. Heteronuclear 1H-NOE 1H-15N single quantum coherence (15N-NOESY-HSQC) spectroscopy and heteronuclear 1H total correlation 1H-15N single quantum coherence (15N-TOCSY-HSQC) spectroscopy were used to resolve ambiguities arising from overlapping 13C alpha and 13CO frequencies and to check the assignments from the triple resonance experiments. This procedure, together with a 3-dimensional 1H alpha-13C alpha-13CO experiment (COCAH), yielded the assignment for all observed backbone resonances. The secondary structure was determined using information both from the deviation of observed 1H alpha and 13C alpha chemical shifts from their random coil values and 1H-NOE information from the 15N-NOESY-HSQC. These data show that enzyme IIBcellobiose consists of a 4-stranded parallel beta-sheet and 5 alpha-helices. In the wild-type enzyme IIBcellobiose, the catalytic residue appears to be located at the end of a beta-strand. ; 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 E. Ab E. . . 4955 2 2 G.K. Schuurman-Wolters G. K. . 4955 2 3 M.H. Saier M. H. . 4955 2 4 J. Reizer J. . . 4955 2 5 M. Jacuinod M. . . 4955 2 6 P. Roepstorff P. . . 4955 2 7 K. Dijkstra K. . . 4955 2 8 R.M. Scheek R. M. . 4955 2 9 G.T. Robillard G. T. . 4955 2 stop_ save_ save_citation_two _Citation.Sf_category citations _Citation.Sf_framecode citation_two _Citation.Entry_ID 4955 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9041631 _Citation.Full_citation ; Eiso AB and Gea K. Schuurman-Wolters and Jonathan Reizer and Saier, Jr., Milton H. and Klaas Dijkstra and Ruud M. Scheek and George T. Robillard. The NMR side-chain assignments and solution structure of enzyme IIBcellobiose of the phosphoenolpyruvate-dependent phosphotransferase system of Escherichia coli. Protein Sci. 1997. 6(2):304-314 ; _Citation.Title 'The NMR side-chain assignments and solution structure of enzyme IIBcellobiose of the phosphoenolpyruvate-dependent phosphotransferase system of Escherichia coli.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0961-8368 _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 304 _Citation.Page_last 314 _Citation.Year 1997 _Citation.Details ; The assignment of the side-chain NMR resonances and the determination of the three-dimensional solution structure of the C10S mutant of enzyme IIBcellobiose (IIBcel) of the phosphoenolpyruvate-dependent phosphotransferase system of Escherichia coli are presented. The side-chain resonances were assigned nearly completely using a variety of mostly heteronuclear NMR experiments, including HCCH-TOCSY, HCCH-COSY, and COCCH-TOCSY experiments as well as CBCACOHA, CBCA(CO)NH, and HBHA(CBCA)(CO)NH experiments. In order to obtain the three-dimensional structure, NOE data were collected from 15N-NOESY-HSQC, 13C-HSQC-NOESY, and 2D NOE experiments. The distance restraints derived from these NOE data were used in distance geometry calculations followed by molecular dynamics and simulated annealing protocols. In an iterative procedure, additional NOE assignments were derived from the calculated structures and new structures were calculated. The final set of structures, calculated with approximately 2000 unambiguous and ambiguous distance restraints, has an rms deviation of 1.1 A on C alpha atoms. IIBcel consists of a four stranded parallel beta-sheet, in the order 2134. The sheet is flanked with two and three alpha-helices on either side. Residue 10, a cysteine in the wild-type enzyme, which is phosphorylated during the catalytic cycle, is located at the end of the first beta-strand. A loop that is proposed to be involved in the binding of the phosphoryl-group follows the cysteine. The loop appears to be disordered in the unphosphorylated state. ; 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 E. Ab E. . . 4955 3 2 G. Schuurman-Wolters G. . . 4955 3 3 J. Reizer J. . . 4955 3 4 M.H. Saier M. H. . 4955 3 5 K. Dijkstra K. . . 4955 3 6 R.M. Scheek R. M. . 4955 3 7 G.T. Robillard G. T. . 4955 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PIIBchb _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PIIBchb _Assembly.Entry_ID 4955 _Assembly.ID 1 _Assembly.Name 'Cysteinyl-phosphorylated enzyme IIB' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'IIB-chitobiose of E. coli phosphorylated at residue Cys10' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4955 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 phospho-IIB-chitobiose 1 $PIIBchb . . . native . . . . . 4955 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Cysteinyl-phosphorylated enzyme IIB' system 4955 1 phospho-IIB-chitobiose abbreviation 4955 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PIIBchb _Entity.Sf_category entity _Entity.Sf_framecode PIIBchb _Entity.Entry_ID 4955 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name phospho-IIB-chitobiose _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 ; MEKKHIYLFXSAGMSTSLLV SKMRAQAEKYEVPVIIEAFP ETLAGEKGQNADVVLLGPQI AYMLPEIQRLLPNKPVEVID SLLYGKVDGLGVLKAAVAAI KKAAAN ; _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1E2B . "Nmr Structure Of The C10s Mutant Of Enzyme Iib Cellobiose Of The Phosphoenol-Pyruvate Dependent Phosphotransferase System Of Es" . . . . . 99.06 106 99.05 99.05 6.78e-66 . . . . 4955 1 2 no PDB 1H9C . "Nmr Structure Of Cysteinyl-Phosphorylated Enzyme Iib Of The N,N'-Diacetylchitobiose Specific Phosphoenolpyruvate-Dependent Phos" . . . . . 100.00 106 100.00 100.00 1.38e-66 . . . . 4955 1 3 no PDB 1IIB . "Crystal Structure Of Iibcellobiose From Escherichia Coli" . . . . . 100.00 106 99.06 99.06 6.64e-67 . . . . 4955 1 4 no PDB 2WWV . "Nmr Structure Of The Iiachitobiose-Iibchitobiose Complex Of The N,N'-Diacetylchitoboise Brance Of The E. Coli Phosphotransferas" . . . . . 97.17 103 99.03 99.03 3.77e-64 . . . . 4955 1 5 no PDB 2WY2 . "Nmr Structure Of The Iiachitobiose-Iibchitobiose Phosphoryl Transition State Complex Of The N,N'-Diacetylchitoboise Brance Of T" . . . . . 97.17 103 99.03 99.03 4.11e-64 . . . . 4955 1 6 no DBJ BAA15519 . "N,N'-diacetylchitobiose-specific enzyme IIB component of PTS [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 7 no DBJ BAB35867 . "PEP-dependent phosphotransferase enzyme IV for cellobiose [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 8 no DBJ BAG77432 . "PTS system cellobiose-specific IIB component [Escherichia coli SE11]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 9 no DBJ BAI25754 . "N,N'-diacetylchitobiose-specific enzyme IIB component of PTS [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 10 no DBJ BAI30732 . "N,N'-diacetylchitobiose-specific enzyme IIB component of PTS [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 11 no EMBL CAA37069 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 12 no EMBL CAP76232 . "N,N'-diacetylchitobiose-specific phosphotransferase [Escherichia coli LF82]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 13 no EMBL CAQ32212 . "chbB, subunit of EIIChb [Escherichia coli BL21(DE3)]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 14 no EMBL CAQ98655 . "N,N'-diacetylchitobiose-specific enzyme IIB component of PTS [Escherichia coli IAI1]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 15 no EMBL CAR03098 . "N,N'-diacetylchitobiose-specific enzyme IIB component of PTS [Escherichia coli S88]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 16 no GB AAC74808 . "N,N'-diacetylchitobiose-specific enzyme IIB component of PTS [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 17 no GB AAG56724 . "PEP-dependent phosphotransferase enzyme IV for cellobiose, arbutin, and salicin [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 18 no GB AAN43080 . "PEP-dependent phosphotransferase enzyme IV for cellobiose, arbutin, and salicin [Shigella flexneri 2a str. 301]" . . . . . 100.00 106 98.11 98.11 8.34e-66 . . . . 4955 1 19 no GB AAN80596 . "PTS system, cellobiose-specific IIB component [Escherichia coli CFT073]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 20 no GB AAP16973 . "PEP-dependent phosphotransferase enzyme IV for cellobiose, arbutin, and salicin [Shigella flexneri 2a str. 2457T]" . . . . . 100.00 106 98.11 98.11 8.34e-66 . . . . 4955 1 21 no REF NP_288171 . "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIB [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 22 no REF NP_310471 . "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIB [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 23 no REF NP_416252 . "N,N'-diacetylchitobiose-specific enzyme IIB component of PTS [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 24 no REF NP_707373 . "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIB [Shigella flexneri 2a str. 301]" . . . . . 100.00 106 98.11 98.11 8.34e-66 . . . . 4955 1 25 no REF NP_754031 . "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIB [Escherichia coli CFT073]" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 26 no SP P69795 . "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component; AltName: Full=PTS system N,N'-diacetylc" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 27 no SP P69796 . "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component; AltName: Full=PTS system N,N'-diacetylc" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 28 no SP P69830 . "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component; AltName: Full=PTS system N,N'-diacetylc" . . . . . 100.00 106 99.06 99.06 8.17e-67 . . . . 4955 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID IIBchb abbreviation 4955 1 phospho-IIB-chitobiose common 4955 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 . 4955 1 2 . GLU . 4955 1 3 . LYS . 4955 1 4 . LYS . 4955 1 5 . HIS . 4955 1 6 . ILE . 4955 1 7 . TYR . 4955 1 8 . LEU . 4955 1 9 . PHE . 4955 1 10 . CSP . 4955 1 11 . SER . 4955 1 12 . ALA . 4955 1 13 . GLY . 4955 1 14 . MET . 4955 1 15 . SER . 4955 1 16 . THR . 4955 1 17 . SER . 4955 1 18 . LEU . 4955 1 19 . LEU . 4955 1 20 . VAL . 4955 1 21 . SER . 4955 1 22 . LYS . 4955 1 23 . MET . 4955 1 24 . ARG . 4955 1 25 . ALA . 4955 1 26 . GLN . 4955 1 27 . ALA . 4955 1 28 . GLU . 4955 1 29 . LYS . 4955 1 30 . TYR . 4955 1 31 . GLU . 4955 1 32 . VAL . 4955 1 33 . PRO . 4955 1 34 . VAL . 4955 1 35 . ILE . 4955 1 36 . ILE . 4955 1 37 . GLU . 4955 1 38 . ALA . 4955 1 39 . PHE . 4955 1 40 . PRO . 4955 1 41 . GLU . 4955 1 42 . THR . 4955 1 43 . LEU . 4955 1 44 . ALA . 4955 1 45 . GLY . 4955 1 46 . GLU . 4955 1 47 . LYS . 4955 1 48 . GLY . 4955 1 49 . GLN . 4955 1 50 . ASN . 4955 1 51 . ALA . 4955 1 52 . ASP . 4955 1 53 . VAL . 4955 1 54 . VAL . 4955 1 55 . LEU . 4955 1 56 . LEU . 4955 1 57 . GLY . 4955 1 58 . PRO . 4955 1 59 . GLN . 4955 1 60 . ILE . 4955 1 61 . ALA . 4955 1 62 . TYR . 4955 1 63 . MET . 4955 1 64 . LEU . 4955 1 65 . PRO . 4955 1 66 . GLU . 4955 1 67 . ILE . 4955 1 68 . GLN . 4955 1 69 . ARG . 4955 1 70 . LEU . 4955 1 71 . LEU . 4955 1 72 . PRO . 4955 1 73 . ASN . 4955 1 74 . LYS . 4955 1 75 . PRO . 4955 1 76 . VAL . 4955 1 77 . GLU . 4955 1 78 . VAL . 4955 1 79 . ILE . 4955 1 80 . ASP . 4955 1 81 . SER . 4955 1 82 . LEU . 4955 1 83 . LEU . 4955 1 84 . TYR . 4955 1 85 . GLY . 4955 1 86 . LYS . 4955 1 87 . VAL . 4955 1 88 . ASP . 4955 1 89 . GLY . 4955 1 90 . LEU . 4955 1 91 . GLY . 4955 1 92 . VAL . 4955 1 93 . LEU . 4955 1 94 . LYS . 4955 1 95 . ALA . 4955 1 96 . ALA . 4955 1 97 . VAL . 4955 1 98 . ALA . 4955 1 99 . ALA . 4955 1 100 . ILE . 4955 1 101 . LYS . 4955 1 102 . LYS . 4955 1 103 . ALA . 4955 1 104 . ALA . 4955 1 105 . ALA . 4955 1 106 . ASN . 4955 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 4955 1 . GLU 2 2 4955 1 . LYS 3 3 4955 1 . LYS 4 4 4955 1 . HIS 5 5 4955 1 . ILE 6 6 4955 1 . TYR 7 7 4955 1 . LEU 8 8 4955 1 . PHE 9 9 4955 1 . CSP 10 10 4955 1 . SER 11 11 4955 1 . ALA 12 12 4955 1 . GLY 13 13 4955 1 . MET 14 14 4955 1 . SER 15 15 4955 1 . THR 16 16 4955 1 . SER 17 17 4955 1 . LEU 18 18 4955 1 . LEU 19 19 4955 1 . VAL 20 20 4955 1 . SER 21 21 4955 1 . LYS 22 22 4955 1 . MET 23 23 4955 1 . ARG 24 24 4955 1 . ALA 25 25 4955 1 . GLN 26 26 4955 1 . ALA 27 27 4955 1 . GLU 28 28 4955 1 . LYS 29 29 4955 1 . TYR 30 30 4955 1 . GLU 31 31 4955 1 . VAL 32 32 4955 1 . PRO 33 33 4955 1 . VAL 34 34 4955 1 . ILE 35 35 4955 1 . ILE 36 36 4955 1 . GLU 37 37 4955 1 . ALA 38 38 4955 1 . PHE 39 39 4955 1 . PRO 40 40 4955 1 . GLU 41 41 4955 1 . THR 42 42 4955 1 . LEU 43 43 4955 1 . ALA 44 44 4955 1 . GLY 45 45 4955 1 . GLU 46 46 4955 1 . LYS 47 47 4955 1 . GLY 48 48 4955 1 . GLN 49 49 4955 1 . ASN 50 50 4955 1 . ALA 51 51 4955 1 . ASP 52 52 4955 1 . VAL 53 53 4955 1 . VAL 54 54 4955 1 . LEU 55 55 4955 1 . LEU 56 56 4955 1 . GLY 57 57 4955 1 . PRO 58 58 4955 1 . GLN 59 59 4955 1 . ILE 60 60 4955 1 . ALA 61 61 4955 1 . TYR 62 62 4955 1 . MET 63 63 4955 1 . LEU 64 64 4955 1 . PRO 65 65 4955 1 . GLU 66 66 4955 1 . ILE 67 67 4955 1 . GLN 68 68 4955 1 . ARG 69 69 4955 1 . LEU 70 70 4955 1 . LEU 71 71 4955 1 . PRO 72 72 4955 1 . ASN 73 73 4955 1 . LYS 74 74 4955 1 . PRO 75 75 4955 1 . VAL 76 76 4955 1 . GLU 77 77 4955 1 . VAL 78 78 4955 1 . ILE 79 79 4955 1 . ASP 80 80 4955 1 . SER 81 81 4955 1 . LEU 82 82 4955 1 . LEU 83 83 4955 1 . TYR 84 84 4955 1 . GLY 85 85 4955 1 . LYS 86 86 4955 1 . VAL 87 87 4955 1 . ASP 88 88 4955 1 . GLY 89 89 4955 1 . LEU 90 90 4955 1 . GLY 91 91 4955 1 . VAL 92 92 4955 1 . LEU 93 93 4955 1 . LYS 94 94 4955 1 . ALA 95 95 4955 1 . ALA 96 96 4955 1 . VAL 97 97 4955 1 . ALA 98 98 4955 1 . ALA 99 99 4955 1 . ILE 100 100 4955 1 . LYS 101 101 4955 1 . LYS 102 102 4955 1 . ALA 103 103 4955 1 . ALA 104 104 4955 1 . ALA 105 105 4955 1 . ASN 106 106 4955 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4955 _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 $PIIBchb . 562 organism . 'Escherichia coli' E.coli . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 4955 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 4955 _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 $PIIBchb . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli K12 W3110 . . . . . . . . . . . plasmid . . pJR-BLIIB . . . . . . 4955 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CSP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CSP _Chem_comp.Entry_ID 4955 _Chem_comp.ID CSP _Chem_comp.Provenance . _Chem_comp.Name S-PHOSPHOCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code CSP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CSP _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 CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O5 P S' _Chem_comp.Formula_weight 201.138 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1A5Y _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 09:45:08 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 C(C(C(=O)O)N)SP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 4955 CSP C([C@@H](C(=O)O)N)SP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4955 CSP InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 4955 CSP MNEMQJJMDDZXRO-REOHCLBHSA-N InChIKey InChI 1.03 4955 CSP N[C@@H](CS[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 4955 CSP N[CH](CS[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 4955 CSP O=P(O)(O)SCC(C(=O)O)N SMILES ACDLabs 10.04 4955 CSP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-phosphonosulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4955 CSP S-phosphono-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 4955 CSP 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 N . N . . N . . N 0 . . . . no no . . . . 41.678 . 17.351 . 10.040 . 1.824 -0.178 2.149 1 . 4955 CSP CA . CA . . C . . R 0 . . . . no no . . . . 42.033 . 18.190 . 8.891 . 0.494 0.437 2.044 2 . 4955 CSP CB . CB . . C . . N 0 . . . . no no . . . . 43.542 . 18.186 . 8.581 . -0.146 0.042 0.711 3 . 4955 CSP SG . SG . . S . . N 0 . . . . no no . . . . 44.426 . 16.615 . 8.627 . 0.896 0.620 -0.655 4 . 4955 CSP C . C . . C . . N 0 . . . . no no . . . . 41.150 . 17.626 . 7.791 . -0.372 -0.042 3.179 5 . 4955 CSP O . O . . O . . N 0 . . . . no no . . . . 39.945 . 17.499 . 8.021 . -0.196 -1.141 3.651 6 . 4955 CSP OXT . OXT . . O . . N 0 . . . . no yes . . . . 41.672 . 17.330 . 6.609 . -1.339 0.749 3.667 7 . 4955 CSP P . P . . P . . N 0 . . . . no no . . . . 45.143 . 16.299 . 6.872 . -0.243 -0.068 -2.304 8 . 4955 CSP O1P . O1P . . O . . N 0 . . . . no no . . . . 45.508 . 14.779 . 6.719 . -1.587 0.551 -2.269 9 . 4955 CSP O2P . O2P . . O . . N 0 . . . . no no . . . . 46.420 . 17.143 . 6.648 . 0.497 0.334 -3.675 10 . 4955 CSP O3P . O3P . . O . . N 0 . . . . no no . . . . 44.084 . 16.690 . 5.796 . -0.389 -1.669 -2.224 11 . 4955 CSP H . H . . H . . N 0 . . . . no no . . . . 41.574 . 16.387 . 9.906 . 2.332 0.086 1.318 12 . 4955 CSP H2 . H2 . . H . . N 0 . . . . no yes . . . . 42.218 . 17.615 . 10.863 . 1.686 -1.176 2.098 13 . 4955 CSP HA . HA . . H . . N 0 . . . . no no . . . . 41.853 . 19.278 . 9.054 . 0.590 1.521 2.093 14 . 4955 CSP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.709 . 18.666 . 7.588 . -0.243 -1.042 0.662 15 . 4955 CSP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.052 . 18.909 . 9.258 . -1.133 0.499 0.634 16 . 4955 CSP HXT . HXT . . H . . N 0 . . . . no yes . . . . 41.119 . 16.977 . 5.921 . -1.895 0.441 4.396 17 . 4955 CSP HO2P . HO2P . . H . . N 0 . . . . no no . . . . 46.774 . 16.986 . 5.780 . -0.052 0.003 -4.398 18 . 4955 CSP HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.438 . 16.533 . 4.928 . 0.505 -2.033 -2.250 19 . 4955 CSP 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 N CA no N 1 . 4955 CSP 2 . SING N H no N 2 . 4955 CSP 3 . SING N H2 no N 3 . 4955 CSP 4 . SING CA CB no N 4 . 4955 CSP 5 . SING CA C no N 5 . 4955 CSP 6 . SING CA HA no N 6 . 4955 CSP 7 . SING CB SG no N 7 . 4955 CSP 8 . SING CB HB2 no N 8 . 4955 CSP 9 . SING CB HB3 no N 9 . 4955 CSP 10 . SING SG P no N 10 . 4955 CSP 11 . DOUB C O no N 11 . 4955 CSP 12 . SING C OXT no N 12 . 4955 CSP 13 . SING OXT HXT no N 13 . 4955 CSP 14 . DOUB P O1P no N 14 . 4955 CSP 15 . SING P O2P no N 15 . 4955 CSP 16 . SING P O3P no N 16 . 4955 CSP 17 . SING O2P HO2P no N 17 . 4955 CSP 18 . SING O3P HO3P no N 18 . 4955 CSP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4955 _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 phospho-IIB-chitobiose '[U-15N; U-13C]' . . 1 $PIIBchb . . 4 . . mM . . . . 4955 1 2 'Enzyme I' . . . . . . . 23 . . uM . . . . 4955 1 3 HPr . . . . . . . 34 . . uM . . . . 4955 1 4 IIAchb . . . . . . . 20 . . uM . . . . 4955 1 5 PEP . . . . . . . 100 . . mM . . . . 4955 1 6 'Tris-Acetate buffer' . . . . . . . 100 . . mM . . . . 4955 1 7 NaCl . . . . . . . 100 . . mM . . . . 4955 1 8 DTT . . . . . . . 5 . . mM . . . . 4955 1 9 MgCl2 . . . . . . . 4 . . mM . . . . 4955 1 10 Glycerol [U-2H] . . . . . . 1.5 . . % . . . . 4955 1 11 D2O . . . . . . . 10 . . % . . . . 4955 1 stop_ save_ ####################### # Sample conditions # ####################### save_Sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Sample_conditions_one _Sample_condition_list.Entry_ID 4955 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.2 n/a 4955 1 temperature 295 . K 4955 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4955 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 4955 _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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 4955 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 4955 _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 NMR_applied_experiment . . . . . . . . . . . 1 $sample_one . . . 1 $Sample_conditions_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4955 1 stop_ 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 4955 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 . indirect 0.251449530 . . . . . . . . . 4955 1 H 1 DSS 'methyl protons' . . . . ppm 0 . indirect 1.0 . . . . . . . . . 4955 1 N 15 DSS 'methyl protons' . . . . ppm 0 . indirect 0.101329118 . . . . . . . . . 4955 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_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4955 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Sample_conditions_one _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 ppm-value is filled with the median of the observed values. the field Error-ppm is filled with the rms-value of the observed values. sample conditions are not very well defined as there is a reaction taking place causing pH shifts. most of the H/C chemical shift statistics however come from one spectrum. ; _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_one . 4955 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 C C 13 175.751 0.044 . 1 . . . . . . . . 4955 1 2 . 1 1 1 1 MET H H 1 8.484 0.025 . 1 . . . . . . . . 4955 1 3 . 1 1 1 1 MET N N 15 128.449 0.055 . 1 . . . . . . . . 4955 1 4 . 1 1 1 1 MET CA C 13 54.168 0.060 . 1 . . . . . . . . 4955 1 5 . 1 1 1 1 MET CB C 13 33.367 0.032 . 1 . . . . . . . . 4955 1 6 . 1 1 1 1 MET CE C 13 17.018 0.162 . 1 . . . . . . . . 4955 1 7 . 1 1 1 1 MET HA H 1 4.541 0.005 . 1 . . . . . . . . 4955 1 8 . 1 1 1 1 MET HB2 H 1 2.100 0.010 . 2 . . . . . . . . 4955 1 9 . 1 1 1 1 MET HB3 H 1 2.021 0.025 . 2 . . . . . . . . 4955 1 10 . 1 1 1 1 MET HE1 H 1 2.120 0.007 . 1 . . . . . . . . 4955 1 11 . 1 1 1 1 MET HE2 H 1 2.120 0.007 . 1 . . . . . . . . 4955 1 12 . 1 1 1 1 MET HE3 H 1 2.120 0.007 . 1 . . . . . . . . 4955 1 13 . 1 1 2 2 GLU C C 13 176.145 0.028 . 1 . . . . . . . . 4955 1 14 . 1 1 2 2 GLU H H 1 8.605 0.004 . 1 . . . . . . . . 4955 1 15 . 1 1 2 2 GLU N N 15 122.673 0.023 . 1 . . . . . . . . 4955 1 16 . 1 1 2 2 GLU CA C 13 56.510 0.002 . 1 . . . . . . . . 4955 1 17 . 1 1 2 2 GLU CB C 13 30.010 0.1 . 1 . . . . . . . . 4955 1 18 . 1 1 2 2 GLU CD C 13 184.017 0.025 . 1 . . . . . . . . 4955 1 19 . 1 1 2 2 GLU CG C 13 36.210 0.147 . 1 . . . . . . . . 4955 1 20 . 1 1 2 2 GLU HA H 1 4.294 0.004 . 1 . . . . . . . . 4955 1 21 . 1 1 2 2 GLU HB2 H 1 2.012 0.025 . 1 . . . . . . . . 4955 1 22 . 1 1 2 2 GLU HB3 H 1 2.012 0.025 . 1 . . . . . . . . 4955 1 23 . 1 1 2 2 GLU HG2 H 1 2.303 0.025 . 1 . . . . . . . . 4955 1 24 . 1 1 2 2 GLU HG3 H 1 2.303 0.025 . 1 . . . . . . . . 4955 1 25 . 1 1 3 3 LYS C C 13 176.668 0.022 . 1 . . . . . . . . 4955 1 26 . 1 1 3 3 LYS H H 1 8.319 0.050 . 1 . . . . . . . . 4955 1 27 . 1 1 3 3 LYS N N 15 121.642 0.089 . 1 . . . . . . . . 4955 1 28 . 1 1 3 3 LYS CA C 13 56.041 0.033 . 1 . . . . . . . . 4955 1 29 . 1 1 3 3 LYS CB C 13 34.219 0.047 . 1 . . . . . . . . 4955 1 30 . 1 1 3 3 LYS CD C 13 29.639 0.018 . 1 . . . . . . . . 4955 1 31 . 1 1 3 3 LYS CE C 13 42.294 0.057 . 1 . . . . . . . . 4955 1 32 . 1 1 3 3 LYS CG C 13 26.019 0.031 . 1 . . . . . . . . 4955 1 33 . 1 1 3 3 LYS HA H 1 4.392 0.007 . 1 . . . . . . . . 4955 1 34 . 1 1 3 3 LYS HB2 H 1 1.610 0.006 . 2 . . . . . . . . 4955 1 35 . 1 1 3 3 LYS HB3 H 1 1.375 0.009 . 2 . . . . . . . . 4955 1 36 . 1 1 3 3 LYS HD2 H 1 1.467 0.004 . 1 . . . . . . . . 4955 1 37 . 1 1 3 3 LYS HD3 H 1 1.467 0.004 . 1 . . . . . . . . 4955 1 38 . 1 1 3 3 LYS HE2 H 1 2.933 0.025 . 1 . . . . . . . . 4955 1 39 . 1 1 3 3 LYS HE3 H 1 2.933 0.025 . 1 . . . . . . . . 4955 1 40 . 1 1 3 3 LYS HG2 H 1 1.476 0.010 . 2 . . . . . . . . 4955 1 41 . 1 1 3 3 LYS HG3 H 1 1.081 0.007 . 2 . . . . . . . . 4955 1 42 . 1 1 4 4 LYS C C 13 175.844 0.056 . 1 . . . . . . . . 4955 1 43 . 1 1 4 4 LYS H H 1 7.991 0.002 . 1 . . . . . . . . 4955 1 44 . 1 1 4 4 LYS N N 15 120.351 0.168 . 1 . . . . . . . . 4955 1 45 . 1 1 4 4 LYS CA C 13 54.061 0.070 . 1 . . . . . . . . 4955 1 46 . 1 1 4 4 LYS CB C 13 33.927 0.034 . 1 . . . . . . . . 4955 1 47 . 1 1 4 4 LYS CD C 13 24.913 0.036 . 1 . . . . . . . . 4955 1 48 . 1 1 4 4 LYS CE C 13 42.555 0.1 . 1 . . . . . . . . 4955 1 49 . 1 1 4 4 LYS CG C 13 28.566 0.022 . 1 . . . . . . . . 4955 1 50 . 1 1 4 4 LYS HA H 1 4.669 0.006 . 1 . . . . . . . . 4955 1 51 . 1 1 4 4 LYS HB2 H 1 1.787 0.013 . 1 . . . . . . . . 4955 1 52 . 1 1 4 4 LYS HB3 H 1 1.573 0.006 . 1 . . . . . . . . 4955 1 53 . 1 1 4 4 LYS HD2 H 1 1.596 0.025 . 1 . . . . . . . . 4955 1 54 . 1 1 4 4 LYS HD3 H 1 1.596 0.025 . 1 . . . . . . . . 4955 1 55 . 1 1 4 4 LYS HE2 H 1 2.928 0.003 . 2 . . . . . . . . 4955 1 56 . 1 1 4 4 LYS HE3 H 1 2.931 0.003 . 2 . . . . . . . . 4955 1 57 . 1 1 4 4 LYS HG2 H 1 1.652 0.001 . 2 . . . . . . . . 4955 1 58 . 1 1 4 4 LYS HG3 H 1 1.448 0.011 . 2 . . . . . . . . 4955 1 59 . 1 1 5 5 HIS C C 13 174.817 0.124 . 1 . . . . . . . . 4955 1 60 . 1 1 5 5 HIS H H 1 10.615 0.003 . 1 . . . . . . . . 4955 1 61 . 1 1 5 5 HIS N N 15 122.997 0.492 . 1 . . . . . . . . 4955 1 62 . 1 1 5 5 HIS CA C 13 55.881 0.013 . 1 . . . . . . . . 4955 1 63 . 1 1 5 5 HIS CB C 13 31.414 0.020 . 1 . . . . . . . . 4955 1 64 . 1 1 5 5 HIS HA H 1 5.092 0.003 . 1 . . . . . . . . 4955 1 65 . 1 1 5 5 HIS CD2 C 13 119.130 0.1 . 1 . . . . . . . . 4955 1 66 . 1 1 5 5 HIS HB2 H 1 3.035 0.003 . 1 . . . . . . . . 4955 1 67 . 1 1 5 5 HIS HB3 H 1 2.415 0.003 . 1 . . . . . . . . 4955 1 68 . 1 1 5 5 HIS HD2 H 1 7.120 0.025 . 1 . . . . . . . . 4955 1 69 . 1 1 6 6 ILE C C 13 173.495 0.025 . 1 . . . . . . . . 4955 1 70 . 1 1 6 6 ILE H H 1 9.492 0.001 . 1 . . . . . . . . 4955 1 71 . 1 1 6 6 ILE N N 15 127.007 0.060 . 1 . . . . . . . . 4955 1 72 . 1 1 6 6 ILE CA C 13 60.392 0.060 . 1 . . . . . . . . 4955 1 73 . 1 1 6 6 ILE CB C 13 39.203 0.016 . 1 . . . . . . . . 4955 1 74 . 1 1 6 6 ILE HA H 1 4.421 0.004 . 1 . . . . . . . . 4955 1 75 . 1 1 6 6 ILE HB H 1 1.930 0.004 . 1 . . . . . . . . 4955 1 76 . 1 1 6 6 ILE CG1 C 13 26.066 0.043 . 1 . . . . . . . . 4955 1 77 . 1 1 6 6 ILE CG2 C 13 17.340 0.027 . 1 . . . . . . . . 4955 1 78 . 1 1 6 6 ILE HD11 H 1 0.633 0.003 . 1 . . . . . . . . 4955 1 79 . 1 1 6 6 ILE HD12 H 1 0.633 0.003 . 1 . . . . . . . . 4955 1 80 . 1 1 6 6 ILE HD13 H 1 0.633 0.003 . 1 . . . . . . . . 4955 1 81 . 1 1 6 6 ILE HG12 H 1 1.418 0.009 . 2 . . . . . . . . 4955 1 82 . 1 1 6 6 ILE HG13 H 1 0.827 0.001 . 2 . . . . . . . . 4955 1 83 . 1 1 6 6 ILE HG21 H 1 0.718 0.010 . 1 . . . . . . . . 4955 1 84 . 1 1 6 6 ILE HG22 H 1 0.718 0.010 . 1 . . . . . . . . 4955 1 85 . 1 1 6 6 ILE HG23 H 1 0.718 0.010 . 1 . . . . . . . . 4955 1 86 . 1 1 7 7 TYR C C 13 173.724 0.060 . 1 . . . . . . . . 4955 1 87 . 1 1 7 7 TYR H H 1 8.037 0.003 . 1 . . . . . . . . 4955 1 88 . 1 1 7 7 TYR N N 15 125.049 0.085 . 1 . . . . . . . . 4955 1 89 . 1 1 7 7 TYR CA C 13 51.871 0.044 . 1 . . . . . . . . 4955 1 90 . 1 1 7 7 TYR CB C 13 40.571 0.046 . 1 . . . . . . . . 4955 1 91 . 1 1 7 7 TYR CD1 C 13 131.338 0.028 . 2 . . . . . . . . 4955 1 92 . 1 1 7 7 TYR CE1 C 13 119.400 0.082 . 2 . . . . . . . . 4955 1 93 . 1 1 7 7 TYR HA H 1 6.191 0.005 . 1 . . . . . . . . 4955 1 94 . 1 1 7 7 TYR HB2 H 1 3.069 0.005 . 2 . . . . . . . . 4955 1 95 . 1 1 7 7 TYR HB3 H 1 2.952 0.003 . 2 . . . . . . . . 4955 1 96 . 1 1 7 7 TYR HD1 H 1 7.054 0.021 . 2 . . . . . . . . 4955 1 97 . 1 1 7 7 TYR HE1 H 1 6.926 0.006 . 2 . . . . . . . . 4955 1 98 . 1 1 8 8 LEU C C 13 175.969 0.036 . 1 . . . . . . . . 4955 1 99 . 1 1 8 8 LEU H H 1 8.902 0.002 . 1 . . . . . . . . 4955 1 100 . 1 1 8 8 LEU N N 15 124.320 0.031 . 1 . . . . . . . . 4955 1 101 . 1 1 8 8 LEU CA C 13 54.466 0.054 . 1 . . . . . . . . 4955 1 102 . 1 1 8 8 LEU CB C 13 45.380 0.047 . 1 . . . . . . . . 4955 1 103 . 1 1 8 8 LEU CG C 13 30.769 0.082 . 1 . . . . . . . . 4955 1 104 . 1 1 8 8 LEU HA H 1 5.684 0.005 . 1 . . . . . . . . 4955 1 105 . 1 1 8 8 LEU HG H 1 1.784 0.006 . 1 . . . . . . . . 4955 1 106 . 1 1 8 8 LEU CD1 C 13 25.867 0.047 . 1 . . . . . . . . 4955 1 107 . 1 1 8 8 LEU CD2 C 13 27.773 0.076 . 1 . . . . . . . . 4955 1 108 . 1 1 8 8 LEU HB2 H 1 1.564 0.005 . 2 . . . . . . . . 4955 1 109 . 1 1 8 8 LEU HB3 H 1 1.300 0.007 . 2 . . . . . . . . 4955 1 110 . 1 1 8 8 LEU HD11 H 1 0.807 0.023 . 1 . . . . . . . . 4955 1 111 . 1 1 8 8 LEU HD12 H 1 0.807 0.023 . 1 . . . . . . . . 4955 1 112 . 1 1 8 8 LEU HD13 H 1 0.807 0.023 . 1 . . . . . . . . 4955 1 113 . 1 1 8 8 LEU HD21 H 1 0.798 0.010 . 1 . . . . . . . . 4955 1 114 . 1 1 8 8 LEU HD22 H 1 0.798 0.010 . 1 . . . . . . . . 4955 1 115 . 1 1 8 8 LEU HD23 H 1 0.798 0.010 . 1 . . . . . . . . 4955 1 116 . 1 1 9 9 PHE C C 13 175.673 0.030 . 1 . . . . . . . . 4955 1 117 . 1 1 9 9 PHE H H 1 8.670 0.002 . 1 . . . . . . . . 4955 1 118 . 1 1 9 9 PHE N N 15 114.781 0.050 . 1 . . . . . . . . 4955 1 119 . 1 1 9 9 PHE CA C 13 56.251 0.079 . 1 . . . . . . . . 4955 1 120 . 1 1 9 9 PHE CB C 13 43.193 0.021 . 1 . . . . . . . . 4955 1 121 . 1 1 9 9 PHE CD1 C 13 132.796 0.053 . 2 . . . . . . . . 4955 1 122 . 1 1 9 9 PHE CE1 C 13 131.090 0.070 . 2 . . . . . . . . 4955 1 123 . 1 1 9 9 PHE CZ C 13 127.603 0.050 . 1 . . . . . . . . 4955 1 124 . 1 1 9 9 PHE HA H 1 5.814 0.010 . 1 . . . . . . . . 4955 1 125 . 1 1 9 9 PHE HZ H 1 6.819 0.008 . 1 . . . . . . . . 4955 1 126 . 1 1 9 9 PHE HB2 H 1 2.662 0.002 . 2 . . . . . . . . 4955 1 127 . 1 1 9 9 PHE HB3 H 1 2.660 0.002 . 2 . . . . . . . . 4955 1 128 . 1 1 9 9 PHE HD1 H 1 7.200 0.006 . 2 . . . . . . . . 4955 1 129 . 1 1 9 9 PHE HE1 H 1 6.934 0.012 . 2 . . . . . . . . 4955 1 130 . 1 1 10 10 CSP C C 13 172.988 0.031 . 1 . . . . . . . . 4955 1 131 . 1 1 10 10 CSP H H 1 7.897 0.003 . 1 . . . . . . . . 4955 1 132 . 1 1 10 10 CSP N N 15 115.838 0.061 . 1 . . . . . . . . 4955 1 133 . 1 1 10 10 CSP CA C 13 57.023 0.049 . 1 . . . . . . . . 4955 1 134 . 1 1 10 10 CSP CB C 13 33.282 0.042 . 1 . . . . . . . . 4955 1 135 . 1 1 10 10 CSP HA H 1 4.709 0.008 . 1 . . . . . . . . 4955 1 136 . 1 1 10 10 CSP HB2 H 1 3.557 0.009 . 1 . . . . . . . . 4955 1 137 . 1 1 10 10 CSP HB3 H 1 3.283 0.007 . 1 . . . . . . . . 4955 1 138 . 1 1 11 11 SER C C 13 175.618 0.029 . 1 . . . . . . . . 4955 1 139 . 1 1 11 11 SER H H 1 9.567 0.003 . 1 . . . . . . . . 4955 1 140 . 1 1 11 11 SER N N 15 120.218 0.028 . 1 . . . . . . . . 4955 1 141 . 1 1 11 11 SER CA C 13 63.802 0.035 . 1 . . . . . . . . 4955 1 142 . 1 1 11 11 SER CB C 13 63.218 0.108 . 1 . . . . . . . . 4955 1 143 . 1 1 11 11 SER HA H 1 4.469 0.006 . 1 . . . . . . . . 4955 1 144 . 1 1 11 11 SER HB2 H 1 4.042 0.004 . 2 . . . . . . . . 4955 1 145 . 1 1 11 11 SER HB3 H 1 4.045 0.005 . 2 . . . . . . . . 4955 1 146 . 1 1 12 12 ALA C C 13 178.807 0.032 . 1 . . . . . . . . 4955 1 147 . 1 1 12 12 ALA H H 1 10.620 0.004 . 1 . . . . . . . . 4955 1 148 . 1 1 12 12 ALA N N 15 122.051 0.031 . 1 . . . . . . . . 4955 1 149 . 1 1 12 12 ALA CA C 13 52.248 0.036 . 1 . . . . . . . . 4955 1 150 . 1 1 12 12 ALA CB C 13 19.930 0.052 . 1 . . . . . . . . 4955 1 151 . 1 1 12 12 ALA HA H 1 4.701 0.011 . 1 . . . . . . . . 4955 1 152 . 1 1 12 12 ALA HB1 H 1 1.619 0.002 . 1 . . . . . . . . 4955 1 153 . 1 1 12 12 ALA HB2 H 1 1.619 0.002 . 1 . . . . . . . . 4955 1 154 . 1 1 12 12 ALA HB3 H 1 1.619 0.002 . 1 . . . . . . . . 4955 1 155 . 1 1 13 13 GLY C C 13 173.825 0.039 . 1 . . . . . . . . 4955 1 156 . 1 1 13 13 GLY H H 1 8.300 0.004 . 1 . . . . . . . . 4955 1 157 . 1 1 13 13 GLY N N 15 109.957 0.070 . 1 . . . . . . . . 4955 1 158 . 1 1 13 13 GLY CA C 13 45.157 0.046 . 1 . . . . . . . . 4955 1 159 . 1 1 13 13 GLY HA2 H 1 3.691 0.025 . 1 . . . . . . . . 4955 1 160 . 1 1 13 13 GLY HA3 H 1 3.691 0.025 . 1 . . . . . . . . 4955 1 161 . 1 1 14 14 MET C C 13 178.659 0.1 . 1 . . . . . . . . 4955 1 162 . 1 1 14 14 MET H H 1 8.676 0.001 . 1 . . . . . . . . 4955 1 163 . 1 1 14 14 MET N N 15 119.253 0.068 . 1 . . . . . . . . 4955 1 164 . 1 1 14 14 MET CA C 13 56.777 0.029 . 1 . . . . . . . . 4955 1 165 . 1 1 14 14 MET CB C 13 34.426 0.047 . 1 . . . . . . . . 4955 1 166 . 1 1 14 14 MET CE C 13 17.018 0.162 . 1 . . . . . . . . 4955 1 167 . 1 1 14 14 MET CG C 13 31.877 0.016 . 1 . . . . . . . . 4955 1 168 . 1 1 14 14 MET HA H 1 4.656 0.006 . 1 . . . . . . . . 4955 1 169 . 1 1 14 14 MET HB2 H 1 2.067 0.002 . 2 . . . . . . . . 4955 1 170 . 1 1 14 14 MET HB3 H 1 2.002 0.002 . 2 . . . . . . . . 4955 1 171 . 1 1 14 14 MET HG2 H 1 2.603 0.002 . 2 . . . . . . . . 4955 1 172 . 1 1 14 14 MET HG3 H 1 2.412 0.006 . 2 . . . . . . . . 4955 1 173 . 1 1 14 14 MET HE1 H 1 2.098 0.025 . 1 . . . . . . . . 4955 1 174 . 1 1 14 14 MET HE2 H 1 2.098 0.025 . 1 . . . . . . . . 4955 1 175 . 1 1 14 14 MET HE3 H 1 2.098 0.025 . 1 . . . . . . . . 4955 1 176 . 1 1 15 15 SER C C 13 176.025 0.013 . 1 . . . . . . . . 4955 1 177 . 1 1 15 15 SER H H 1 10.736 0.025 . 1 . . . . . . . . 4955 1 178 . 1 1 15 15 SER N N 15 121.902 0.1 . 1 . . . . . . . . 4955 1 179 . 1 1 15 15 SER CA C 13 62.241 0.1 . 1 . . . . . . . . 4955 1 180 . 1 1 15 15 SER CB C 13 62.131 0.090 . 1 . . . . . . . . 4955 1 181 . 1 1 15 15 SER HA H 1 4.315 0.025 . 1 . . . . . . . . 4955 1 182 . 1 1 15 15 SER HB2 H 1 4.290 0.025 . 2 . . . . . . . . 4955 1 183 . 1 1 15 15 SER HB3 H 1 4.079 0.007 . 2 . . . . . . . . 4955 1 184 . 1 1 16 16 THR C C 13 175.558 0.030 . 1 . . . . . . . . 4955 1 185 . 1 1 16 16 THR H H 1 7.557 0.001 . 1 . . . . . . . . 4955 1 186 . 1 1 16 16 THR N N 15 110.474 0.051 . 1 . . . . . . . . 4955 1 187 . 1 1 16 16 THR CA C 13 62.303 0.068 . 1 . . . . . . . . 4955 1 188 . 1 1 16 16 THR CB C 13 69.017 0.051 . 1 . . . . . . . . 4955 1 189 . 1 1 16 16 THR HA H 1 4.029 0.002 . 1 . . . . . . . . 4955 1 190 . 1 1 16 16 THR HB H 1 4.106 0.004 . 1 . . . . . . . . 4955 1 191 . 1 1 16 16 THR CG2 C 13 23.397 0.039 . 1 . . . . . . . . 4955 1 192 . 1 1 16 16 THR HG21 H 1 1.257 0.003 . 1 . . . . . . . . 4955 1 193 . 1 1 16 16 THR HG22 H 1 1.257 0.003 . 1 . . . . . . . . 4955 1 194 . 1 1 16 16 THR HG23 H 1 1.257 0.003 . 1 . . . . . . . . 4955 1 195 . 1 1 17 17 SER C C 13 176.396 0.032 . 1 . . . . . . . . 4955 1 196 . 1 1 17 17 SER H H 1 7.472 0.001 . 1 . . . . . . . . 4955 1 197 . 1 1 17 17 SER N N 15 117.997 0.028 . 1 . . . . . . . . 4955 1 198 . 1 1 17 17 SER CA C 13 62.461 0.054 . 1 . . . . . . . . 4955 1 199 . 1 1 17 17 SER CB C 13 62.563 0.1 . 1 . . . . . . . . 4955 1 200 . 1 1 17 17 SER HA H 1 3.966 0.010 . 1 . . . . . . . . 4955 1 201 . 1 1 18 18 LEU C C 13 178.917 0.008 . 1 . . . . . . . . 4955 1 202 . 1 1 18 18 LEU H H 1 7.986 0.001 . 1 . . . . . . . . 4955 1 203 . 1 1 18 18 LEU N N 15 123.935 0.040 . 1 . . . . . . . . 4955 1 204 . 1 1 18 18 LEU CA C 13 57.853 0.004 . 1 . . . . . . . . 4955 1 205 . 1 1 18 18 LEU CB C 13 41.011 0.032 . 1 . . . . . . . . 4955 1 206 . 1 1 18 18 LEU CG C 13 27.105 0.004 . 1 . . . . . . . . 4955 1 207 . 1 1 18 18 LEU HA H 1 4.213 0.001 . 1 . . . . . . . . 4955 1 208 . 1 1 18 18 LEU HG H 1 1.542 0.007 . 1 . . . . . . . . 4955 1 209 . 1 1 18 18 LEU CD1 C 13 23.580 0.016 . 2 . . . . . . . . 4955 1 210 . 1 1 18 18 LEU CD2 C 13 24.747 0.016 . 2 . . . . . . . . 4955 1 211 . 1 1 18 18 LEU HB2 H 1 1.701 0.025 . 1 . . . . . . . . 4955 1 212 . 1 1 18 18 LEU HB3 H 1 1.701 0.025 . 1 . . . . . . . . 4955 1 213 . 1 1 18 18 LEU HD11 H 1 0.985 0.025 . 2 . . . . . . . . 4955 1 214 . 1 1 18 18 LEU HD12 H 1 0.985 0.025 . 2 . . . . . . . . 4955 1 215 . 1 1 18 18 LEU HD13 H 1 0.985 0.025 . 2 . . . . . . . . 4955 1 216 . 1 1 18 18 LEU HD21 H 1 0.954 0.012 . 2 . . . . . . . . 4955 1 217 . 1 1 18 18 LEU HD22 H 1 0.954 0.012 . 2 . . . . . . . . 4955 1 218 . 1 1 18 18 LEU HD23 H 1 0.954 0.012 . 2 . . . . . . . . 4955 1 219 . 1 1 19 19 LEU C C 13 178.681 0.031 . 1 . . . . . . . . 4955 1 220 . 1 1 19 19 LEU H H 1 8.006 0.001 . 1 . . . . . . . . 4955 1 221 . 1 1 19 19 LEU N N 15 120.746 0.023 . 1 . . . . . . . . 4955 1 222 . 1 1 19 19 LEU CA C 13 58.017 0.048 . 1 . . . . . . . . 4955 1 223 . 1 1 19 19 LEU CB C 13 40.685 0.035 . 1 . . . . . . . . 4955 1 224 . 1 1 19 19 LEU CG C 13 27.084 0.1 . 1 . . . . . . . . 4955 1 225 . 1 1 19 19 LEU HA H 1 3.791 0.008 . 1 . . . . . . . . 4955 1 226 . 1 1 19 19 LEU HG H 1 1.468 0.025 . 1 . . . . . . . . 4955 1 227 . 1 1 19 19 LEU CD1 C 13 27.345 0.077 . 2 . . . . . . . . 4955 1 228 . 1 1 19 19 LEU CD2 C 13 22.524 0.061 . 2 . . . . . . . . 4955 1 229 . 1 1 19 19 LEU HB2 H 1 1.454 0.011 . 1 . . . . . . . . 4955 1 230 . 1 1 19 19 LEU HB3 H 1 1.641 0.013 . 1 . . . . . . . . 4955 1 231 . 1 1 19 19 LEU HD11 H 1 0.860 0.016 . 2 . . . . . . . . 4955 1 232 . 1 1 19 19 LEU HD12 H 1 0.860 0.016 . 2 . . . . . . . . 4955 1 233 . 1 1 19 19 LEU HD13 H 1 0.860 0.016 . 2 . . . . . . . . 4955 1 234 . 1 1 19 19 LEU HD21 H 1 0.653 0.007 . 2 . . . . . . . . 4955 1 235 . 1 1 19 19 LEU HD22 H 1 0.653 0.007 . 2 . . . . . . . . 4955 1 236 . 1 1 19 19 LEU HD23 H 1 0.653 0.007 . 2 . . . . . . . . 4955 1 237 . 1 1 20 20 VAL C C 13 177.936 0.034 . 1 . . . . . . . . 4955 1 238 . 1 1 20 20 VAL H H 1 8.538 0.001 . 1 . . . . . . . . 4955 1 239 . 1 1 20 20 VAL N N 15 119.194 0.022 . 1 . . . . . . . . 4955 1 240 . 1 1 20 20 VAL CA C 13 67.412 0.051 . 1 . . . . . . . . 4955 1 241 . 1 1 20 20 VAL CB C 13 31.267 0.045 . 1 . . . . . . . . 4955 1 242 . 1 1 20 20 VAL HA H 1 3.462 0.006 . 1 . . . . . . . . 4955 1 243 . 1 1 20 20 VAL HB H 1 2.109 0.008 . 1 . . . . . . . . 4955 1 244 . 1 1 20 20 VAL CG1 C 13 20.956 0.032 . 1 . . . . . . . . 4955 1 245 . 1 1 20 20 VAL CG2 C 13 24.761 0.030 . 1 . . . . . . . . 4955 1 246 . 1 1 20 20 VAL HG11 H 1 0.735 0.005 . 1 . . . . . . . . 4955 1 247 . 1 1 20 20 VAL HG12 H 1 0.735 0.005 . 1 . . . . . . . . 4955 1 248 . 1 1 20 20 VAL HG13 H 1 0.735 0.005 . 1 . . . . . . . . 4955 1 249 . 1 1 20 20 VAL HG21 H 1 0.897 0.007 . 1 . . . . . . . . 4955 1 250 . 1 1 20 20 VAL HG22 H 1 0.897 0.007 . 1 . . . . . . . . 4955 1 251 . 1 1 20 20 VAL HG23 H 1 0.897 0.007 . 1 . . . . . . . . 4955 1 252 . 1 1 21 21 SER C C 13 177.857 0.015 . 1 . . . . . . . . 4955 1 253 . 1 1 21 21 SER H H 1 7.939 0.002 . 1 . . . . . . . . 4955 1 254 . 1 1 21 21 SER N N 15 114.993 0.034 . 1 . . . . . . . . 4955 1 255 . 1 1 21 21 SER CA C 13 62.502 0.054 . 1 . . . . . . . . 4955 1 256 . 1 1 21 21 SER CB C 13 62.757 0.070 . 1 . . . . . . . . 4955 1 257 . 1 1 21 21 SER HA H 1 4.105 0.022 . 1 . . . . . . . . 4955 1 258 . 1 1 21 21 SER HB2 H 1 3.913 0.025 . 2 . . . . . . . . 4955 1 259 . 1 1 22 22 LYS C C 13 179.930 0.034 . 1 . . . . . . . . 4955 1 260 . 1 1 22 22 LYS H H 1 8.144 0.003 . 1 . . . . . . . . 4955 1 261 . 1 1 22 22 LYS N N 15 121.796 0.033 . 1 . . . . . . . . 4955 1 262 . 1 1 22 22 LYS CA C 13 59.031 0.028 . 1 . . . . . . . . 4955 1 263 . 1 1 22 22 LYS CB C 13 32.258 0.065 . 1 . . . . . . . . 4955 1 264 . 1 1 22 22 LYS CD C 13 28.759 0.040 . 1 . . . . . . . . 4955 1 265 . 1 1 22 22 LYS CE C 13 42.304 0.029 . 1 . . . . . . . . 4955 1 266 . 1 1 22 22 LYS CG C 13 25.301 0.030 . 1 . . . . . . . . 4955 1 267 . 1 1 22 22 LYS HA H 1 4.285 0.005 . 1 . . . . . . . . 4955 1 268 . 1 1 22 22 LYS HB2 H 1 2.102 0.017 . 2 . . . . . . . . 4955 1 269 . 1 1 22 22 LYS HB3 H 1 1.960 0.009 . 2 . . . . . . . . 4955 1 270 . 1 1 22 22 LYS HD2 H 1 1.830 0.007 . 2 . . . . . . . . 4955 1 271 . 1 1 22 22 LYS HD3 H 1 1.836 0.025 . 2 . . . . . . . . 4955 1 272 . 1 1 22 22 LYS HE2 H 1 3.039 0.025 . 2 . . . . . . . . 4955 1 273 . 1 1 22 22 LYS HE3 H 1 3.038 0.001 . 2 . . . . . . . . 4955 1 274 . 1 1 22 22 LYS HG2 H 1 1.776 0.012 . 2 . . . . . . . . 4955 1 275 . 1 1 22 22 LYS HG3 H 1 1.625 0.008 . 2 . . . . . . . . 4955 1 276 . 1 1 23 23 MET C C 13 178.210 0.022 . 1 . . . . . . . . 4955 1 277 . 1 1 23 23 MET H H 1 9.147 0.002 . 1 . . . . . . . . 4955 1 278 . 1 1 23 23 MET N N 15 120.240 0.062 . 1 . . . . . . . . 4955 1 279 . 1 1 23 23 MET CA C 13 60.316 0.047 . 1 . . . . . . . . 4955 1 280 . 1 1 23 23 MET CB C 13 35.570 0.062 . 1 . . . . . . . . 4955 1 281 . 1 1 23 23 MET CE C 13 16.066 0.016 . 1 . . . . . . . . 4955 1 282 . 1 1 23 23 MET CG C 13 32.660 0.070 . 1 . . . . . . . . 4955 1 283 . 1 1 23 23 MET HA H 1 3.693 0.006 . 1 . . . . . . . . 4955 1 284 . 1 1 23 23 MET HB2 H 1 2.255 0.003 . 2 . . . . . . . . 4955 1 285 . 1 1 23 23 MET HB3 H 1 2.142 0.001 . 2 . . . . . . . . 4955 1 286 . 1 1 23 23 MET HG2 H 1 2.871 0.014 . 2 . . . . . . . . 4955 1 287 . 1 1 23 23 MET HG3 H 1 2.804 0.010 . 2 . . . . . . . . 4955 1 288 . 1 1 23 23 MET HE1 H 1 1.791 0.003 . 1 . . . . . . . . 4955 1 289 . 1 1 23 23 MET HE2 H 1 1.791 0.003 . 1 . . . . . . . . 4955 1 290 . 1 1 23 23 MET HE3 H 1 1.791 0.003 . 1 . . . . . . . . 4955 1 291 . 1 1 24 24 ARG C C 13 179.072 0.034 . 1 . . . . . . . . 4955 1 292 . 1 1 24 24 ARG H H 1 8.847 0.001 . 1 . . . . . . . . 4955 1 293 . 1 1 24 24 ARG N N 15 118.448 0.049 . 1 . . . . . . . . 4955 1 294 . 1 1 24 24 ARG CA C 13 60.120 0.067 . 1 . . . . . . . . 4955 1 295 . 1 1 24 24 ARG CB C 13 30.650 0.098 . 1 . . . . . . . . 4955 1 296 . 1 1 24 24 ARG CD C 13 44.237 0.037 . 1 . . . . . . . . 4955 1 297 . 1 1 24 24 ARG CG C 13 28.539 0.018 . 1 . . . . . . . . 4955 1 298 . 1 1 24 24 ARG HA H 1 3.897 0.008 . 1 . . . . . . . . 4955 1 299 . 1 1 24 24 ARG HE H 1 6.749 0.027 . 1 . . . . . . . . 4955 1 300 . 1 1 24 24 ARG NE N 15 85.011 0.1 . 1 . . . . . . . . 4955 1 301 . 1 1 24 24 ARG HB2 H 1 1.953 0.008 . 1 . . . . . . . . 4955 1 302 . 1 1 24 24 ARG HB3 H 1 1.933 0.025 . 1 . . . . . . . . 4955 1 303 . 1 1 24 24 ARG HD2 H 1 3.175 0.030 . 2 . . . . . . . . 4955 1 304 . 1 1 24 24 ARG HD3 H 1 3.046 0.002 . 2 . . . . . . . . 4955 1 305 . 1 1 24 24 ARG HG2 H 1 1.981 0.008 . 2 . . . . . . . . 4955 1 306 . 1 1 24 24 ARG HG3 H 1 1.841 0.006 . 2 . . . . . . . . 4955 1 307 . 1 1 24 24 ARG HH21 H 1 6.678 0.001 . 2 . . . . . . . . 4955 1 308 . 1 1 24 24 ARG HH22 H 1 6.826 0.002 . 2 . . . . . . . . 4955 1 309 . 1 1 25 25 ALA C C 13 181.488 0.033 . 1 . . . . . . . . 4955 1 310 . 1 1 25 25 ALA H H 1 7.741 0.001 . 1 . . . . . . . . 4955 1 311 . 1 1 25 25 ALA N N 15 121.457 0.025 . 1 . . . . . . . . 4955 1 312 . 1 1 25 25 ALA CA C 13 55.179 0.069 . 1 . . . . . . . . 4955 1 313 . 1 1 25 25 ALA CB C 13 18.127 0.005 . 1 . . . . . . . . 4955 1 314 . 1 1 25 25 ALA HA H 1 4.270 0.009 . 1 . . . . . . . . 4955 1 315 . 1 1 25 25 ALA HB1 H 1 1.604 0.002 . 1 . . . . . . . . 4955 1 316 . 1 1 25 25 ALA HB2 H 1 1.604 0.002 . 1 . . . . . . . . 4955 1 317 . 1 1 25 25 ALA HB3 H 1 1.604 0.002 . 1 . . . . . . . . 4955 1 318 . 1 1 26 26 GLN C C 13 177.448 0.034 . 1 . . . . . . . . 4955 1 319 . 1 1 26 26 GLN H H 1 7.910 0.002 . 1 . . . . . . . . 4955 1 320 . 1 1 26 26 GLN N N 15 117.630 0.057 . 1 . . . . . . . . 4955 1 321 . 1 1 26 26 GLN CA C 13 57.726 0.107 . 1 . . . . . . . . 4955 1 322 . 1 1 26 26 GLN CB C 13 27.667 0.065 . 1 . . . . . . . . 4955 1 323 . 1 1 26 26 GLN CD C 13 177.704 0.002 . 1 . . . . . . . . 4955 1 324 . 1 1 26 26 GLN CG C 13 32.688 0.038 . 1 . . . . . . . . 4955 1 325 . 1 1 26 26 GLN HA H 1 4.249 0.013 . 1 . . . . . . . . 4955 1 326 . 1 1 26 26 GLN HB2 H 1 2.340 0.010 . 2 . . . . . . . . 4955 1 327 . 1 1 26 26 GLN HB3 H 1 1.953 0.008 . 2 . . . . . . . . 4955 1 328 . 1 1 26 26 GLN HG2 H 1 2.842 0.003 . 2 . . . . . . . . 4955 1 329 . 1 1 26 26 GLN HG3 H 1 2.152 0.004 . 2 . . . . . . . . 4955 1 330 . 1 1 26 26 GLN NE2 N 15 111.758 0.089 . 1 . . . . . . . . 4955 1 331 . 1 1 26 26 GLN HE21 H 1 7.537 0.003 . 1 . . . . . . . . 4955 1 332 . 1 1 26 26 GLN HE22 H 1 6.844 0.003 . 1 . . . . . . . . 4955 1 333 . 1 1 27 27 ALA C C 13 179.699 0.029 . 1 . . . . . . . . 4955 1 334 . 1 1 27 27 ALA H H 1 8.677 0.002 . 1 . . . . . . . . 4955 1 335 . 1 1 27 27 ALA N N 15 122.322 0.034 . 1 . . . . . . . . 4955 1 336 . 1 1 27 27 ALA CA C 13 55.300 0.049 . 1 . . . . . . . . 4955 1 337 . 1 1 27 27 ALA CB C 13 17.678 0.064 . 1 . . . . . . . . 4955 1 338 . 1 1 27 27 ALA HA H 1 3.953 0.007 . 1 . . . . . . . . 4955 1 339 . 1 1 27 27 ALA HB1 H 1 1.557 0.004 . 1 . . . . . . . . 4955 1 340 . 1 1 27 27 ALA HB2 H 1 1.557 0.004 . 1 . . . . . . . . 4955 1 341 . 1 1 27 27 ALA HB3 H 1 1.557 0.004 . 1 . . . . . . . . 4955 1 342 . 1 1 28 28 GLU C C 13 179.495 0.011 . 1 . . . . . . . . 4955 1 343 . 1 1 28 28 GLU H H 1 7.959 0.002 . 1 . . . . . . . . 4955 1 344 . 1 1 28 28 GLU N N 15 116.878 0.042 . 1 . . . . . . . . 4955 1 345 . 1 1 28 28 GLU CA C 13 58.959 0.063 . 1 . . . . . . . . 4955 1 346 . 1 1 28 28 GLU CB C 13 29.595 0.021 . 1 . . . . . . . . 4955 1 347 . 1 1 28 28 GLU CD C 13 183.529 0.025 . 1 . . . . . . . . 4955 1 348 . 1 1 28 28 GLU CG C 13 36.282 0.114 . 1 . . . . . . . . 4955 1 349 . 1 1 28 28 GLU HA H 1 4.130 0.005 . 1 . . . . . . . . 4955 1 350 . 1 1 28 28 GLU HB2 H 1 2.115 0.001 . 1 . . . . . . . . 4955 1 351 . 1 1 28 28 GLU HB3 H 1 2.120 0.003 . 1 . . . . . . . . 4955 1 352 . 1 1 28 28 GLU HG2 H 1 2.409 0.014 . 2 . . . . . . . . 4955 1 353 . 1 1 28 28 GLU HG3 H 1 2.254 0.013 . 2 . . . . . . . . 4955 1 354 . 1 1 29 29 LYS C C 13 177.701 0.021 . 1 . . . . . . . . 4955 1 355 . 1 1 29 29 LYS H H 1 7.690 0.002 . 1 . . . . . . . . 4955 1 356 . 1 1 29 29 LYS N N 15 121.087 0.103 . 1 . . . . . . . . 4955 1 357 . 1 1 29 29 LYS CA C 13 59.157 0.071 . 1 . . . . . . . . 4955 1 358 . 1 1 29 29 LYS CB C 13 32.599 0.031 . 1 . . . . . . . . 4955 1 359 . 1 1 29 29 LYS CD C 13 29.425 0.032 . 1 . . . . . . . . 4955 1 360 . 1 1 29 29 LYS CE C 13 42.114 0.081 . 1 . . . . . . . . 4955 1 361 . 1 1 29 29 LYS CG C 13 24.400 0.029 . 1 . . . . . . . . 4955 1 362 . 1 1 29 29 LYS HA H 1 3.911 0.006 . 1 . . . . . . . . 4955 1 363 . 1 1 29 29 LYS HB2 H 1 1.743 0.025 . 1 . . . . . . . . 4955 1 364 . 1 1 29 29 LYS HB3 H 1 1.743 0.025 . 1 . . . . . . . . 4955 1 365 . 1 1 29 29 LYS HD2 H 1 1.516 0.005 . 1 . . . . . . . . 4955 1 366 . 1 1 29 29 LYS HD3 H 1 1.516 0.005 . 1 . . . . . . . . 4955 1 367 . 1 1 29 29 LYS HE2 H 1 2.828 0.025 . 2 . . . . . . . . 4955 1 368 . 1 1 29 29 LYS HE3 H 1 2.825 0.003 . 2 . . . . . . . . 4955 1 369 . 1 1 29 29 LYS HG2 H 1 1.091 0.003 . 2 . . . . . . . . 4955 1 370 . 1 1 29 29 LYS HG3 H 1 0.494 0.006 . 2 . . . . . . . . 4955 1 371 . 1 1 30 30 TYR C C 13 173.618 0.044 . 1 . . . . . . . . 4955 1 372 . 1 1 30 30 TYR H H 1 7.768 0.003 . 1 . . . . . . . . 4955 1 373 . 1 1 30 30 TYR N N 15 113.678 0.060 . 1 . . . . . . . . 4955 1 374 . 1 1 30 30 TYR CA C 13 58.480 0.039 . 1 . . . . . . . . 4955 1 375 . 1 1 30 30 TYR CB C 13 38.127 0.064 . 1 . . . . . . . . 4955 1 376 . 1 1 30 30 TYR CD1 C 13 133.203 0.020 . 2 . . . . . . . . 4955 1 377 . 1 1 30 30 TYR CE1 C 13 118.459 0.1 . 2 . . . . . . . . 4955 1 378 . 1 1 30 30 TYR HA H 1 4.561 0.004 . 1 . . . . . . . . 4955 1 379 . 1 1 30 30 TYR HB2 H 1 3.374 0.008 . 1 . . . . . . . . 4955 1 380 . 1 1 30 30 TYR HB3 H 1 2.551 0.007 . 1 . . . . . . . . 4955 1 381 . 1 1 30 30 TYR HD1 H 1 7.319 0.008 . 2 . . . . . . . . 4955 1 382 . 1 1 30 30 TYR HE1 H 1 7.013 0.047 . 2 . . . . . . . . 4955 1 383 . 1 1 31 31 GLU C C 13 175.391 0.042 . 1 . . . . . . . . 4955 1 384 . 1 1 31 31 GLU H H 1 7.717 0.025 . 1 . . . . . . . . 4955 1 385 . 1 1 31 31 GLU N N 15 118.792 0.028 . 1 . . . . . . . . 4955 1 386 . 1 1 31 31 GLU CA C 13 57.156 0.009 . 1 . . . . . . . . 4955 1 387 . 1 1 31 31 GLU CB C 13 27.111 0.031 . 1 . . . . . . . . 4955 1 388 . 1 1 31 31 GLU CD C 13 184.950 0.028 . 1 . . . . . . . . 4955 1 389 . 1 1 31 31 GLU CG C 13 36.780 0.026 . 1 . . . . . . . . 4955 1 390 . 1 1 31 31 GLU HA H 1 3.899 0.006 . 1 . . . . . . . . 4955 1 391 . 1 1 31 31 GLU HB2 H 1 2.129 0.025 . 1 . . . . . . . . 4955 1 392 . 1 1 31 31 GLU HB3 H 1 2.200 0.025 . 1 . . . . . . . . 4955 1 393 . 1 1 31 31 GLU HG2 H 1 2.196 0.025 . 2 . . . . . . . . 4955 1 394 . 1 1 31 31 GLU HG3 H 1 2.129 0.025 . 2 . . . . . . . . 4955 1 395 . 1 1 32 32 VAL C C 13 176.288 0.1 . 1 . . . . . . . . 4955 1 396 . 1 1 32 32 VAL H H 1 8.883 0.004 . 1 . . . . . . . . 4955 1 397 . 1 1 32 32 VAL N N 15 122.289 0.019 . 1 . . . . . . . . 4955 1 398 . 1 1 32 32 VAL CA C 13 59.849 0.094 . 1 . . . . . . . . 4955 1 399 . 1 1 32 32 VAL CB C 13 32.775 0.051 . 1 . . . . . . . . 4955 1 400 . 1 1 32 32 VAL HA H 1 4.399 0.011 . 1 . . . . . . . . 4955 1 401 . 1 1 32 32 VAL HB H 1 2.035 0.009 . 1 . . . . . . . . 4955 1 402 . 1 1 32 32 VAL CG2 C 13 21.743 0.028 . 1 . . . . . . . . 4955 1 403 . 1 1 32 32 VAL HG11 H 1 0.931 0.001 . 1 . . . . . . . . 4955 1 404 . 1 1 32 32 VAL HG12 H 1 0.931 0.001 . 1 . . . . . . . . 4955 1 405 . 1 1 32 32 VAL HG13 H 1 0.931 0.001 . 1 . . . . . . . . 4955 1 406 . 1 1 32 32 VAL HG21 H 1 0.998 0.005 . 1 . . . . . . . . 4955 1 407 . 1 1 32 32 VAL HG22 H 1 0.998 0.005 . 1 . . . . . . . . 4955 1 408 . 1 1 32 32 VAL HG23 H 1 0.998 0.005 . 1 . . . . . . . . 4955 1 409 . 1 1 33 33 PRO C C 13 174.503 0.052 . 1 . . . . . . . . 4955 1 410 . 1 1 33 33 PRO N N 15 142.966 0.1 . 1 . . . . . . . . 4955 1 411 . 1 1 33 33 PRO CA C 13 62.293 0.024 . 1 . . . . . . . . 4955 1 412 . 1 1 33 33 PRO CB C 13 28.817 0.054 . 1 . . . . . . . . 4955 1 413 . 1 1 33 33 PRO CD C 13 50.971 0.023 . 1 . . . . . . . . 4955 1 414 . 1 1 33 33 PRO CG C 13 27.768 0.011 . 1 . . . . . . . . 4955 1 415 . 1 1 33 33 PRO HA H 1 4.752 0.003 . 1 . . . . . . . . 4955 1 416 . 1 1 33 33 PRO HB2 H 1 2.360 0.012 . 2 . . . . . . . . 4955 1 417 . 1 1 33 33 PRO HB3 H 1 1.954 0.004 . 2 . . . . . . . . 4955 1 418 . 1 1 33 33 PRO HD2 H 1 4.100 0.009 . 2 . . . . . . . . 4955 1 419 . 1 1 33 33 PRO HD3 H 1 3.708 0.001 . 2 . . . . . . . . 4955 1 420 . 1 1 33 33 PRO HG2 H 1 2.151 0.015 . 2 . . . . . . . . 4955 1 421 . 1 1 33 33 PRO HG3 H 1 2.126 0.010 . 2 . . . . . . . . 4955 1 422 . 1 1 34 34 VAL C C 13 174.429 0.022 . 1 . . . . . . . . 4955 1 423 . 1 1 34 34 VAL H H 1 8.163 0.002 . 1 . . . . . . . . 4955 1 424 . 1 1 34 34 VAL N N 15 116.868 0.044 . 1 . . . . . . . . 4955 1 425 . 1 1 34 34 VAL CA C 13 58.356 0.029 . 1 . . . . . . . . 4955 1 426 . 1 1 34 34 VAL CB C 13 36.359 0.011 . 1 . . . . . . . . 4955 1 427 . 1 1 34 34 VAL HA H 1 5.438 0.003 . 1 . . . . . . . . 4955 1 428 . 1 1 34 34 VAL HB H 1 1.872 0.003 . 1 . . . . . . . . 4955 1 429 . 1 1 34 34 VAL CG1 C 13 22.087 0.027 . 1 . . . . . . . . 4955 1 430 . 1 1 34 34 VAL CG2 C 13 18.818 0.030 . 1 . . . . . . . . 4955 1 431 . 1 1 34 34 VAL HG11 H 1 0.696 0.004 . 1 . . . . . . . . 4955 1 432 . 1 1 34 34 VAL HG12 H 1 0.696 0.004 . 1 . . . . . . . . 4955 1 433 . 1 1 34 34 VAL HG13 H 1 0.696 0.004 . 1 . . . . . . . . 4955 1 434 . 1 1 34 34 VAL HG21 H 1 0.671 0.002 . 1 . . . . . . . . 4955 1 435 . 1 1 34 34 VAL HG22 H 1 0.671 0.002 . 1 . . . . . . . . 4955 1 436 . 1 1 34 34 VAL HG23 H 1 0.671 0.002 . 1 . . . . . . . . 4955 1 437 . 1 1 35 35 ILE C C 13 174.118 0.037 . 1 . . . . . . . . 4955 1 438 . 1 1 35 35 ILE H H 1 8.860 0.002 . 1 . . . . . . . . 4955 1 439 . 1 1 35 35 ILE N N 15 125.464 0.109 . 1 . . . . . . . . 4955 1 440 . 1 1 35 35 ILE CA C 13 59.831 0.029 . 1 . . . . . . . . 4955 1 441 . 1 1 35 35 ILE CB C 13 40.260 0.010 . 1 . . . . . . . . 4955 1 442 . 1 1 35 35 ILE HA H 1 4.310 0.007 . 1 . . . . . . . . 4955 1 443 . 1 1 35 35 ILE HB H 1 1.214 0.004 . 1 . . . . . . . . 4955 1 444 . 1 1 35 35 ILE CG1 C 13 27.505 0.013 . 1 . . . . . . . . 4955 1 445 . 1 1 35 35 ILE CG2 C 13 17.622 0.036 . 1 . . . . . . . . 4955 1 446 . 1 1 35 35 ILE HD11 H 1 0.733 0.006 . 1 . . . . . . . . 4955 1 447 . 1 1 35 35 ILE HD12 H 1 0.733 0.006 . 1 . . . . . . . . 4955 1 448 . 1 1 35 35 ILE HD13 H 1 0.733 0.006 . 1 . . . . . . . . 4955 1 449 . 1 1 35 35 ILE HG12 H 1 1.039 0.006 . 1 . . . . . . . . 4955 1 450 . 1 1 35 35 ILE HG13 H 1 1.244 0.004 . 1 . . . . . . . . 4955 1 451 . 1 1 35 35 ILE HG21 H 1 0.929 0.003 . 1 . . . . . . . . 4955 1 452 . 1 1 35 35 ILE HG22 H 1 0.929 0.003 . 1 . . . . . . . . 4955 1 453 . 1 1 35 35 ILE HG23 H 1 0.929 0.003 . 1 . . . . . . . . 4955 1 454 . 1 1 36 36 ILE C C 13 175.115 0.037 . 1 . . . . . . . . 4955 1 455 . 1 1 36 36 ILE H H 1 9.371 0.002 . 1 . . . . . . . . 4955 1 456 . 1 1 36 36 ILE N N 15 128.133 0.167 . 1 . . . . . . . . 4955 1 457 . 1 1 36 36 ILE CA C 13 59.592 0.030 . 1 . . . . . . . . 4955 1 458 . 1 1 36 36 ILE CB C 13 40.603 0.034 . 1 . . . . . . . . 4955 1 459 . 1 1 36 36 ILE HA H 1 5.521 0.003 . 1 . . . . . . . . 4955 1 460 . 1 1 36 36 ILE HB H 1 1.591 0.008 . 1 . . . . . . . . 4955 1 461 . 1 1 36 36 ILE CG1 C 13 28.206 0.035 . 1 . . . . . . . . 4955 1 462 . 1 1 36 36 ILE CG2 C 13 20.037 0.030 . 1 . . . . . . . . 4955 1 463 . 1 1 36 36 ILE HD11 H 1 0.784 0.007 . 1 . . . . . . . . 4955 1 464 . 1 1 36 36 ILE HD12 H 1 0.784 0.007 . 1 . . . . . . . . 4955 1 465 . 1 1 36 36 ILE HD13 H 1 0.784 0.007 . 1 . . . . . . . . 4955 1 466 . 1 1 36 36 ILE HG12 H 1 1.480 0.006 . 2 . . . . . . . . 4955 1 467 . 1 1 36 36 ILE HG13 H 1 0.850 0.011 . 2 . . . . . . . . 4955 1 468 . 1 1 36 36 ILE HG21 H 1 0.942 0.002 . 1 . . . . . . . . 4955 1 469 . 1 1 36 36 ILE HG22 H 1 0.942 0.002 . 1 . . . . . . . . 4955 1 470 . 1 1 36 36 ILE HG23 H 1 0.942 0.002 . 1 . . . . . . . . 4955 1 471 . 1 1 37 37 GLU C C 13 172.822 0.030 . 1 . . . . . . . . 4955 1 472 . 1 1 37 37 GLU H H 1 8.430 0.001 . 1 . . . . . . . . 4955 1 473 . 1 1 37 37 GLU N N 15 124.105 0.056 . 1 . . . . . . . . 4955 1 474 . 1 1 37 37 GLU CA C 13 54.570 0.059 . 1 . . . . . . . . 4955 1 475 . 1 1 37 37 GLU CB C 13 35.618 0.012 . 1 . . . . . . . . 4955 1 476 . 1 1 37 37 GLU CD C 13 182.833 0.1 . 1 . . . . . . . . 4955 1 477 . 1 1 37 37 GLU CG C 13 35.749 0.025 . 1 . . . . . . . . 4955 1 478 . 1 1 37 37 GLU HA H 1 4.461 0.006 . 1 . . . . . . . . 4955 1 479 . 1 1 37 37 GLU HB2 H 1 1.363 0.004 . 1 . . . . . . . . 4955 1 480 . 1 1 37 37 GLU HB3 H 1 1.995 0.025 . 1 . . . . . . . . 4955 1 481 . 1 1 37 37 GLU HG2 H 1 1.959 0.020 . 2 . . . . . . . . 4955 1 482 . 1 1 37 37 GLU HG3 H 1 1.935 0.025 . 2 . . . . . . . . 4955 1 483 . 1 1 38 38 ALA C C 13 175.894 0.035 . 1 . . . . . . . . 4955 1 484 . 1 1 38 38 ALA H H 1 8.208 0.002 . 1 . . . . . . . . 4955 1 485 . 1 1 38 38 ALA N N 15 122.038 0.037 . 1 . . . . . . . . 4955 1 486 . 1 1 38 38 ALA CA C 13 49.435 0.043 . 1 . . . . . . . . 4955 1 487 . 1 1 38 38 ALA CB C 13 23.382 0.040 . 1 . . . . . . . . 4955 1 488 . 1 1 38 38 ALA HA H 1 5.232 0.008 . 1 . . . . . . . . 4955 1 489 . 1 1 38 38 ALA HB1 H 1 0.978 0.009 . 1 . . . . . . . . 4955 1 490 . 1 1 38 38 ALA HB2 H 1 0.978 0.009 . 1 . . . . . . . . 4955 1 491 . 1 1 38 38 ALA HB3 H 1 0.978 0.009 . 1 . . . . . . . . 4955 1 492 . 1 1 39 39 PHE C C 13 172.586 0.1 . 1 . . . . . . . . 4955 1 493 . 1 1 39 39 PHE H H 1 8.166 0.004 . 1 . . . . . . . . 4955 1 494 . 1 1 39 39 PHE N N 15 116.345 0.050 . 1 . . . . . . . . 4955 1 495 . 1 1 39 39 PHE CA C 13 55.410 0.016 . 1 . . . . . . . . 4955 1 496 . 1 1 39 39 PHE CB C 13 42.669 0.049 . 1 . . . . . . . . 4955 1 497 . 1 1 39 39 PHE CD1 C 13 131.799 0.031 . 2 . . . . . . . . 4955 1 498 . 1 1 39 39 PHE CE1 C 13 130.849 0.111 . 2 . . . . . . . . 4955 1 499 . 1 1 39 39 PHE CZ C 13 129.319 0.033 . 1 . . . . . . . . 4955 1 500 . 1 1 39 39 PHE HA H 1 5.006 0.005 . 1 . . . . . . . . 4955 1 501 . 1 1 39 39 PHE HZ H 1 6.699 0.010 . 1 . . . . . . . . 4955 1 502 . 1 1 39 39 PHE HB2 H 1 2.278 0.004 . 1 . . . . . . . . 4955 1 503 . 1 1 39 39 PHE HB3 H 1 3.136 0.005 . 1 . . . . . . . . 4955 1 504 . 1 1 39 39 PHE HD1 H 1 6.639 0.013 . 2 . . . . . . . . 4955 1 505 . 1 1 39 39 PHE HE1 H 1 6.267 0.008 . 2 . . . . . . . . 4955 1 506 . 1 1 40 40 PRO C C 13 179.626 0.013 . 1 . . . . . . . . 4955 1 507 . 1 1 40 40 PRO N N 15 130.932 0.1 . 1 . . . . . . . . 4955 1 508 . 1 1 40 40 PRO CA C 13 62.006 0.021 . 1 . . . . . . . . 4955 1 509 . 1 1 40 40 PRO CB C 13 32.911 0.054 . 1 . . . . . . . . 4955 1 510 . 1 1 40 40 PRO CD C 13 50.969 0.042 . 1 . . . . . . . . 4955 1 511 . 1 1 40 40 PRO CG C 13 27.314 0.074 . 1 . . . . . . . . 4955 1 512 . 1 1 40 40 PRO HA H 1 4.829 0.014 . 1 . . . . . . . . 4955 1 513 . 1 1 40 40 PRO HB2 H 1 2.188 0.005 . 1 . . . . . . . . 4955 1 514 . 1 1 40 40 PRO HB3 H 1 2.375 0.012 . 1 . . . . . . . . 4955 1 515 . 1 1 40 40 PRO HD2 H 1 3.923 0.004 . 1 . . . . . . . . 4955 1 516 . 1 1 40 40 PRO HD3 H 1 3.985 0.007 . 1 . . . . . . . . 4955 1 517 . 1 1 40 40 PRO HG2 H 1 2.101 0.003 . 1 . . . . . . . . 4955 1 518 . 1 1 40 40 PRO HG3 H 1 2.147 0.004 . 1 . . . . . . . . 4955 1 519 . 1 1 41 41 GLU C C 13 176.769 0.043 . 1 . . . . . . . . 4955 1 520 . 1 1 41 41 GLU H H 1 8.458 0.002 . 1 . . . . . . . . 4955 1 521 . 1 1 41 41 GLU N N 15 120.708 0.069 . 1 . . . . . . . . 4955 1 522 . 1 1 41 41 GLU CA C 13 59.597 0.027 . 1 . . . . . . . . 4955 1 523 . 1 1 41 41 GLU CB C 13 28.209 0.086 . 1 . . . . . . . . 4955 1 524 . 1 1 41 41 GLU CD C 13 180.099 0.1 . 1 . . . . . . . . 4955 1 525 . 1 1 41 41 GLU CG C 13 34.254 0.046 . 1 . . . . . . . . 4955 1 526 . 1 1 41 41 GLU HA H 1 3.991 0.003 . 1 . . . . . . . . 4955 1 527 . 1 1 41 41 GLU HB2 H 1 2.086 0.006 . 1 . . . . . . . . 4955 1 528 . 1 1 41 41 GLU HB3 H 1 1.961 0.015 . 1 . . . . . . . . 4955 1 529 . 1 1 41 41 GLU HG2 H 1 2.452 0.006 . 2 . . . . . . . . 4955 1 530 . 1 1 41 41 GLU HG3 H 1 2.313 0.010 . 2 . . . . . . . . 4955 1 531 . 1 1 42 42 THR C C 13 176.189 0.031 . 1 . . . . . . . . 4955 1 532 . 1 1 42 42 THR H H 1 7.794 0.003 . 1 . . . . . . . . 4955 1 533 . 1 1 42 42 THR N N 15 111.568 0.067 . 1 . . . . . . . . 4955 1 534 . 1 1 42 42 THR CA C 13 63.711 0.072 . 1 . . . . . . . . 4955 1 535 . 1 1 42 42 THR CB C 13 68.446 0.043 . 1 . . . . . . . . 4955 1 536 . 1 1 42 42 THR HA H 1 4.076 0.005 . 1 . . . . . . . . 4955 1 537 . 1 1 42 42 THR HB H 1 4.294 0.003 . 1 . . . . . . . . 4955 1 538 . 1 1 42 42 THR CG2 C 13 22.701 0.023 . 1 . . . . . . . . 4955 1 539 . 1 1 42 42 THR HG21 H 1 1.369 0.003 . 1 . . . . . . . . 4955 1 540 . 1 1 42 42 THR HG22 H 1 1.369 0.003 . 1 . . . . . . . . 4955 1 541 . 1 1 42 42 THR HG23 H 1 1.369 0.003 . 1 . . . . . . . . 4955 1 542 . 1 1 43 43 LEU C C 13 177.378 0.027 . 1 . . . . . . . . 4955 1 543 . 1 1 43 43 LEU H H 1 7.889 0.001 . 1 . . . . . . . . 4955 1 544 . 1 1 43 43 LEU N N 15 119.728 0.045 . 1 . . . . . . . . 4955 1 545 . 1 1 43 43 LEU CA C 13 54.340 0.099 . 1 . . . . . . . . 4955 1 546 . 1 1 43 43 LEU CB C 13 42.280 0.031 . 1 . . . . . . . . 4955 1 547 . 1 1 43 43 LEU CG C 13 27.496 0.058 . 1 . . . . . . . . 4955 1 548 . 1 1 43 43 LEU HA H 1 4.683 0.006 . 1 . . . . . . . . 4955 1 549 . 1 1 43 43 LEU HG H 1 1.702 0.013 . 1 . . . . . . . . 4955 1 550 . 1 1 43 43 LEU CD1 C 13 25.964 0.046 . 1 . . . . . . . . 4955 1 551 . 1 1 43 43 LEU CD2 C 13 23.071 0.023 . 1 . . . . . . . . 4955 1 552 . 1 1 43 43 LEU HB2 H 1 1.789 0.010 . 1 . . . . . . . . 4955 1 553 . 1 1 43 43 LEU HB3 H 1 1.675 0.004 . 1 . . . . . . . . 4955 1 554 . 1 1 43 43 LEU HD11 H 1 1.018 0.008 . 1 . . . . . . . . 4955 1 555 . 1 1 43 43 LEU HD12 H 1 1.018 0.008 . 1 . . . . . . . . 4955 1 556 . 1 1 43 43 LEU HD13 H 1 1.018 0.008 . 1 . . . . . . . . 4955 1 557 . 1 1 43 43 LEU HD21 H 1 0.869 0.007 . 1 . . . . . . . . 4955 1 558 . 1 1 43 43 LEU HD22 H 1 0.869 0.007 . 1 . . . . . . . . 4955 1 559 . 1 1 43 43 LEU HD23 H 1 0.869 0.007 . 1 . . . . . . . . 4955 1 560 . 1 1 44 44 ALA C C 13 179.104 0.028 . 1 . . . . . . . . 4955 1 561 . 1 1 44 44 ALA H H 1 8.017 0.002 . 1 . . . . . . . . 4955 1 562 . 1 1 44 44 ALA N N 15 124.716 0.074 . 1 . . . . . . . . 4955 1 563 . 1 1 44 44 ALA CA C 13 56.502 0.032 . 1 . . . . . . . . 4955 1 564 . 1 1 44 44 ALA CB C 13 16.576 0.042 . 1 . . . . . . . . 4955 1 565 . 1 1 44 44 ALA HA H 1 3.339 0.007 . 1 . . . . . . . . 4955 1 566 . 1 1 44 44 ALA HB1 H 1 0.668 0.004 . 1 . . . . . . . . 4955 1 567 . 1 1 44 44 ALA HB2 H 1 0.668 0.004 . 1 . . . . . . . . 4955 1 568 . 1 1 44 44 ALA HB3 H 1 0.668 0.004 . 1 . . . . . . . . 4955 1 569 . 1 1 45 45 GLY C C 13 174.458 0.040 . 1 . . . . . . . . 4955 1 570 . 1 1 45 45 GLY H H 1 8.666 0.002 . 1 . . . . . . . . 4955 1 571 . 1 1 45 45 GLY N N 15 103.252 0.039 . 1 . . . . . . . . 4955 1 572 . 1 1 45 45 GLY CA C 13 46.995 0.073 . 1 . . . . . . . . 4955 1 573 . 1 1 45 45 GLY HA2 H 1 3.792 0.008 . 1 . . . . . . . . 4955 1 574 . 1 1 45 45 GLY HA3 H 1 3.564 0.011 . 1 . . . . . . . . 4955 1 575 . 1 1 46 46 GLU C C 13 178.449 0.034 . 1 . . . . . . . . 4955 1 576 . 1 1 46 46 GLU H H 1 7.700 0.002 . 1 . . . . . . . . 4955 1 577 . 1 1 46 46 GLU N N 15 119.744 0.046 . 1 . . . . . . . . 4955 1 578 . 1 1 46 46 GLU CA C 13 58.150 0.048 . 1 . . . . . . . . 4955 1 579 . 1 1 46 46 GLU CB C 13 31.171 0.042 . 1 . . . . . . . . 4955 1 580 . 1 1 46 46 GLU CD C 13 182.596 0.020 . 1 . . . . . . . . 4955 1 581 . 1 1 46 46 GLU CG C 13 35.955 0.083 . 1 . . . . . . . . 4955 1 582 . 1 1 46 46 GLU HA H 1 4.247 0.009 . 1 . . . . . . . . 4955 1 583 . 1 1 46 46 GLU HB2 H 1 2.034 0.004 . 2 . . . . . . . . 4955 1 584 . 1 1 46 46 GLU HB3 H 1 1.840 0.004 . 2 . . . . . . . . 4955 1 585 . 1 1 46 46 GLU HG2 H 1 2.237 0.005 . 2 . . . . . . . . 4955 1 586 . 1 1 46 46 GLU HG3 H 1 2.040 0.005 . 2 . . . . . . . . 4955 1 587 . 1 1 47 47 LYS C C 13 179.464 0.032 . 1 . . . . . . . . 4955 1 588 . 1 1 47 47 LYS H H 1 8.602 0.002 . 1 . . . . . . . . 4955 1 589 . 1 1 47 47 LYS N N 15 115.568 0.024 . 1 . . . . . . . . 4955 1 590 . 1 1 47 47 LYS CA C 13 55.765 0.029 . 1 . . . . . . . . 4955 1 591 . 1 1 47 47 LYS CB C 13 31.757 0.053 . 1 . . . . . . . . 4955 1 592 . 1 1 47 47 LYS CD C 13 27.610 0.028 . 1 . . . . . . . . 4955 1 593 . 1 1 47 47 LYS CE C 13 41.982 0.032 . 1 . . . . . . . . 4955 1 594 . 1 1 47 47 LYS CG C 13 24.572 0.030 . 1 . . . . . . . . 4955 1 595 . 1 1 47 47 LYS HA H 1 4.237 0.006 . 1 . . . . . . . . 4955 1 596 . 1 1 47 47 LYS HB2 H 1 1.437 0.007 . 2 . . . . . . . . 4955 1 597 . 1 1 47 47 LYS HB3 H 1 1.209 0.012 . 2 . . . . . . . . 4955 1 598 . 1 1 47 47 LYS HD2 H 1 1.412 0.006 . 2 . . . . . . . . 4955 1 599 . 1 1 47 47 LYS HD3 H 1 0.958 0.005 . 2 . . . . . . . . 4955 1 600 . 1 1 47 47 LYS HE2 H 1 2.622 0.006 . 1 . . . . . . . . 4955 1 601 . 1 1 47 47 LYS HE3 H 1 2.622 0.006 . 1 . . . . . . . . 4955 1 602 . 1 1 47 47 LYS HG2 H 1 1.006 0.010 . 2 . . . . . . . . 4955 1 603 . 1 1 47 47 LYS HG3 H 1 -0.006 0.004 . 2 . . . . . . . . 4955 1 604 . 1 1 48 48 GLY C C 13 174.512 0.038 . 1 . . . . . . . . 4955 1 605 . 1 1 48 48 GLY H H 1 8.258 0.002 . 1 . . . . . . . . 4955 1 606 . 1 1 48 48 GLY N N 15 106.447 0.103 . 1 . . . . . . . . 4955 1 607 . 1 1 48 48 GLY CA C 13 47.188 0.062 . 1 . . . . . . . . 4955 1 608 . 1 1 48 48 GLY HA2 H 1 3.679 0.003 . 1 . . . . . . . . 4955 1 609 . 1 1 48 48 GLY HA3 H 1 4.162 0.004 . 1 . . . . . . . . 4955 1 610 . 1 1 49 49 GLN C C 13 176.716 0.029 . 1 . . . . . . . . 4955 1 611 . 1 1 49 49 GLN H H 1 7.079 0.001 . 1 . . . . . . . . 4955 1 612 . 1 1 49 49 GLN N N 15 114.580 0.070 . 1 . . . . . . . . 4955 1 613 . 1 1 49 49 GLN CA C 13 58.049 0.092 . 1 . . . . . . . . 4955 1 614 . 1 1 49 49 GLN CB C 13 28.416 0.029 . 1 . . . . . . . . 4955 1 615 . 1 1 49 49 GLN CD C 13 179.986 0.042 . 1 . . . . . . . . 4955 1 616 . 1 1 49 49 GLN CG C 13 33.129 0.034 . 1 . . . . . . . . 4955 1 617 . 1 1 49 49 GLN HA H 1 4.018 0.006 . 1 . . . . . . . . 4955 1 618 . 1 1 49 49 GLN HB2 H 1 2.132 0.010 . 2 . . . . . . . . 4955 1 619 . 1 1 49 49 GLN HB3 H 1 1.962 0.007 . 2 . . . . . . . . 4955 1 620 . 1 1 49 49 GLN HG2 H 1 2.440 0.002 . 1 . . . . . . . . 4955 1 621 . 1 1 49 49 GLN HG3 H 1 2.440 0.002 . 1 . . . . . . . . 4955 1 622 . 1 1 49 49 GLN NE2 N 15 112.345 0.019 . 1 . . . . . . . . 4955 1 623 . 1 1 49 49 GLN HE21 H 1 7.635 0.001 . 1 . . . . . . . . 4955 1 624 . 1 1 49 49 GLN HE22 H 1 6.933 0.001 . 1 . . . . . . . . 4955 1 625 . 1 1 50 50 ASN C C 13 174.003 0.043 . 1 . . . . . . . . 4955 1 626 . 1 1 50 50 ASN H H 1 7.584 0.003 . 1 . . . . . . . . 4955 1 627 . 1 1 50 50 ASN N N 15 114.949 0.126 . 1 . . . . . . . . 4955 1 628 . 1 1 50 50 ASN CA C 13 52.250 0.045 . 1 . . . . . . . . 4955 1 629 . 1 1 50 50 ASN CB C 13 39.918 0.028 . 1 . . . . . . . . 4955 1 630 . 1 1 50 50 ASN CG C 13 177.098 0.1 . 1 . . . . . . . . 4955 1 631 . 1 1 50 50 ASN HA H 1 4.842 0.003 . 1 . . . . . . . . 4955 1 632 . 1 1 50 50 ASN HB2 H 1 2.952 0.001 . 2 . . . . . . . . 4955 1 633 . 1 1 50 50 ASN HB3 H 1 2.768 0.004 . 2 . . . . . . . . 4955 1 634 . 1 1 50 50 ASN ND2 N 15 112.201 0.049 . 1 . . . . . . . . 4955 1 635 . 1 1 50 50 ASN HD21 H 1 7.490 0.025 . 1 . . . . . . . . 4955 1 636 . 1 1 50 50 ASN HD22 H 1 6.941 0.003 . 1 . . . . . . . . 4955 1 637 . 1 1 51 51 ALA C C 13 176.092 0.023 . 1 . . . . . . . . 4955 1 638 . 1 1 51 51 ALA H H 1 7.201 0.001 . 1 . . . . . . . . 4955 1 639 . 1 1 51 51 ALA N N 15 121.280 0.017 . 1 . . . . . . . . 4955 1 640 . 1 1 51 51 ALA CA C 13 51.520 0.022 . 1 . . . . . . . . 4955 1 641 . 1 1 51 51 ALA CB C 13 20.749 0.021 . 1 . . . . . . . . 4955 1 642 . 1 1 51 51 ALA HA H 1 3.554 0.002 . 1 . . . . . . . . 4955 1 643 . 1 1 51 51 ALA HB1 H 1 1.250 0.002 . 1 . . . . . . . . 4955 1 644 . 1 1 51 51 ALA HB2 H 1 1.250 0.002 . 1 . . . . . . . . 4955 1 645 . 1 1 51 51 ALA HB3 H 1 1.250 0.002 . 1 . . . . . . . . 4955 1 646 . 1 1 52 52 ASP C C 13 175.437 0.042 . 1 . . . . . . . . 4955 1 647 . 1 1 52 52 ASP H H 1 9.355 0.025 . 1 . . . . . . . . 4955 1 648 . 1 1 52 52 ASP N N 15 119.149 0.097 . 1 . . . . . . . . 4955 1 649 . 1 1 52 52 ASP CA C 13 56.316 0.022 . 1 . . . . . . . . 4955 1 650 . 1 1 52 52 ASP CB C 13 43.178 0.018 . 1 . . . . . . . . 4955 1 651 . 1 1 52 52 ASP CG C 13 179.675 0.1 . 1 . . . . . . . . 4955 1 652 . 1 1 52 52 ASP HA H 1 4.886 0.003 . 1 . . . . . . . . 4955 1 653 . 1 1 52 52 ASP HB2 H 1 2.485 0.005 . 1 . . . . . . . . 4955 1 654 . 1 1 52 52 ASP HB3 H 1 2.661 0.005 . 1 . . . . . . . . 4955 1 655 . 1 1 53 53 VAL C C 13 170.981 0.037 . 1 . . . . . . . . 4955 1 656 . 1 1 53 53 VAL H H 1 7.548 0.003 . 1 . . . . . . . . 4955 1 657 . 1 1 53 53 VAL N N 15 113.786 0.110 . 1 . . . . . . . . 4955 1 658 . 1 1 53 53 VAL CA C 13 61.178 0.058 . 1 . . . . . . . . 4955 1 659 . 1 1 53 53 VAL CB C 13 33.933 0.088 . 1 . . . . . . . . 4955 1 660 . 1 1 53 53 VAL HA H 1 4.447 0.008 . 1 . . . . . . . . 4955 1 661 . 1 1 53 53 VAL HB H 1 2.128 0.014 . 1 . . . . . . . . 4955 1 662 . 1 1 53 53 VAL CG1 C 13 21.531 0.1 . 2 . . . . . . . . 4955 1 663 . 1 1 53 53 VAL CG2 C 13 21.556 0.1 . 2 . . . . . . . . 4955 1 664 . 1 1 53 53 VAL HG11 H 1 0.917 0.005 . 2 . . . . . . . . 4955 1 665 . 1 1 53 53 VAL HG12 H 1 0.917 0.005 . 2 . . . . . . . . 4955 1 666 . 1 1 53 53 VAL HG13 H 1 0.917 0.005 . 2 . . . . . . . . 4955 1 667 . 1 1 53 53 VAL HG21 H 1 0.887 0.001 . 2 . . . . . . . . 4955 1 668 . 1 1 53 53 VAL HG22 H 1 0.887 0.001 . 2 . . . . . . . . 4955 1 669 . 1 1 53 53 VAL HG23 H 1 0.887 0.001 . 2 . . . . . . . . 4955 1 670 . 1 1 54 54 VAL C C 13 173.419 0.042 . 1 . . . . . . . . 4955 1 671 . 1 1 54 54 VAL H H 1 8.408 0.002 . 1 . . . . . . . . 4955 1 672 . 1 1 54 54 VAL N N 15 128.898 0.042 . 1 . . . . . . . . 4955 1 673 . 1 1 54 54 VAL CA C 13 61.311 0.030 . 1 . . . . . . . . 4955 1 674 . 1 1 54 54 VAL CB C 13 33.316 0.067 . 1 . . . . . . . . 4955 1 675 . 1 1 54 54 VAL HA H 1 4.850 0.003 . 1 . . . . . . . . 4955 1 676 . 1 1 54 54 VAL HB H 1 2.154 0.003 . 1 . . . . . . . . 4955 1 677 . 1 1 54 54 VAL CG1 C 13 21.670 0.026 . 2 . . . . . . . . 4955 1 678 . 1 1 54 54 VAL CG2 C 13 21.683 0.013 . 2 . . . . . . . . 4955 1 679 . 1 1 54 54 VAL HG11 H 1 0.885 0.004 . 1 . . . . . . . . 4955 1 680 . 1 1 54 54 VAL HG12 H 1 0.885 0.004 . 1 . . . . . . . . 4955 1 681 . 1 1 54 54 VAL HG13 H 1 0.885 0.004 . 1 . . . . . . . . 4955 1 682 . 1 1 54 54 VAL HG21 H 1 0.885 0.004 . 1 . . . . . . . . 4955 1 683 . 1 1 54 54 VAL HG22 H 1 0.885 0.004 . 1 . . . . . . . . 4955 1 684 . 1 1 54 54 VAL HG23 H 1 0.885 0.004 . 1 . . . . . . . . 4955 1 685 . 1 1 55 55 LEU C C 13 175.890 0.037 . 1 . . . . . . . . 4955 1 686 . 1 1 55 55 LEU H H 1 9.375 0.001 . 1 . . . . . . . . 4955 1 687 . 1 1 55 55 LEU N N 15 125.494 0.041 . 1 . . . . . . . . 4955 1 688 . 1 1 55 55 LEU CA C 13 52.073 0.020 . 1 . . . . . . . . 4955 1 689 . 1 1 55 55 LEU CB C 13 44.361 0.049 . 1 . . . . . . . . 4955 1 690 . 1 1 55 55 LEU CG C 13 26.993 0.074 . 1 . . . . . . . . 4955 1 691 . 1 1 55 55 LEU HA H 1 5.604 0.006 . 1 . . . . . . . . 4955 1 692 . 1 1 55 55 LEU HG H 1 1.561 0.004 . 1 . . . . . . . . 4955 1 693 . 1 1 55 55 LEU CD1 C 13 25.928 0.021 . 1 . . . . . . . . 4955 1 694 . 1 1 55 55 LEU CD2 C 13 23.703 0.067 . 1 . . . . . . . . 4955 1 695 . 1 1 55 55 LEU HB2 H 1 1.901 0.004 . 1 . . . . . . . . 4955 1 696 . 1 1 55 55 LEU HB3 H 1 1.273 0.003 . 1 . . . . . . . . 4955 1 697 . 1 1 55 55 LEU HD11 H 1 0.711 0.013 . 1 . . . . . . . . 4955 1 698 . 1 1 55 55 LEU HD12 H 1 0.711 0.013 . 1 . . . . . . . . 4955 1 699 . 1 1 55 55 LEU HD13 H 1 0.711 0.013 . 1 . . . . . . . . 4955 1 700 . 1 1 55 55 LEU HD21 H 1 0.776 0.007 . 1 . . . . . . . . 4955 1 701 . 1 1 55 55 LEU HD22 H 1 0.776 0.007 . 1 . . . . . . . . 4955 1 702 . 1 1 55 55 LEU HD23 H 1 0.776 0.007 . 1 . . . . . . . . 4955 1 703 . 1 1 56 56 LEU C C 13 176.736 0.028 . 1 . . . . . . . . 4955 1 704 . 1 1 56 56 LEU H H 1 9.125 0.002 . 1 . . . . . . . . 4955 1 705 . 1 1 56 56 LEU N N 15 120.898 0.061 . 1 . . . . . . . . 4955 1 706 . 1 1 56 56 LEU CA C 13 52.532 0.041 . 1 . . . . . . . . 4955 1 707 . 1 1 56 56 LEU CB C 13 42.479 0.041 . 1 . . . . . . . . 4955 1 708 . 1 1 56 56 LEU CG C 13 27.465 0.045 . 1 . . . . . . . . 4955 1 709 . 1 1 56 56 LEU HA H 1 5.005 0.004 . 1 . . . . . . . . 4955 1 710 . 1 1 56 56 LEU HG H 1 1.555 0.026 . 1 . . . . . . . . 4955 1 711 . 1 1 56 56 LEU CD1 C 13 23.576 0.029 . 2 . . . . . . . . 4955 1 712 . 1 1 56 56 LEU CD2 C 13 25.240 0.022 . 2 . . . . . . . . 4955 1 713 . 1 1 56 56 LEU HB2 H 1 1.582 0.016 . 1 . . . . . . . . 4955 1 714 . 1 1 56 56 LEU HB3 H 1 1.364 0.005 . 1 . . . . . . . . 4955 1 715 . 1 1 56 56 LEU HD11 H 1 0.665 0.008 . 2 . . . . . . . . 4955 1 716 . 1 1 56 56 LEU HD12 H 1 0.665 0.008 . 2 . . . . . . . . 4955 1 717 . 1 1 56 56 LEU HD13 H 1 0.665 0.008 . 2 . . . . . . . . 4955 1 718 . 1 1 56 56 LEU HD21 H 1 0.617 0.003 . 2 . . . . . . . . 4955 1 719 . 1 1 56 56 LEU HD22 H 1 0.617 0.003 . 2 . . . . . . . . 4955 1 720 . 1 1 56 56 LEU HD23 H 1 0.617 0.003 . 2 . . . . . . . . 4955 1 721 . 1 1 57 57 GLY C C 13 171.428 0.1 . 1 . . . . . . . . 4955 1 722 . 1 1 57 57 GLY H H 1 8.486 0.002 . 1 . . . . . . . . 4955 1 723 . 1 1 57 57 GLY N N 15 107.506 0.077 . 1 . . . . . . . . 4955 1 724 . 1 1 57 57 GLY CA C 13 44.126 0.048 . 1 . . . . . . . . 4955 1 725 . 1 1 57 57 GLY HA2 H 1 3.780 0.010 . 1 . . . . . . . . 4955 1 726 . 1 1 57 57 GLY HA3 H 1 3.217 0.009 . 1 . . . . . . . . 4955 1 727 . 1 1 58 58 PRO C C 13 178.947 0.033 . 1 . . . . . . . . 4955 1 728 . 1 1 58 58 PRO N N 15 134.866 0.053 . 1 . . . . . . . . 4955 1 729 . 1 1 58 58 PRO CA C 13 65.078 0.031 . 1 . . . . . . . . 4955 1 730 . 1 1 58 58 PRO CB C 13 31.156 0.039 . 1 . . . . . . . . 4955 1 731 . 1 1 58 58 PRO CD C 13 49.381 0.046 . 1 . . . . . . . . 4955 1 732 . 1 1 58 58 PRO CG C 13 27.542 0.043 . 1 . . . . . . . . 4955 1 733 . 1 1 58 58 PRO HA H 1 3.991 0.008 . 1 . . . . . . . . 4955 1 734 . 1 1 58 58 PRO HB2 H 1 2.303 0.007 . 2 . . . . . . . . 4955 1 735 . 1 1 58 58 PRO HB3 H 1 1.906 0.003 . 2 . . . . . . . . 4955 1 736 . 1 1 58 58 PRO HD2 H 1 2.927 0.003 . 2 . . . . . . . . 4955 1 737 . 1 1 58 58 PRO HD3 H 1 2.333 0.005 . 2 . . . . . . . . 4955 1 738 . 1 1 58 58 PRO HG2 H 1 1.804 0.003 . 2 . . . . . . . . 4955 1 739 . 1 1 58 58 PRO HG3 H 1 1.700 0.003 . 2 . . . . . . . . 4955 1 740 . 1 1 59 59 GLN C C 13 177.671 0.030 . 1 . . . . . . . . 4955 1 741 . 1 1 59 59 GLN H H 1 9.969 0.001 . 1 . . . . . . . . 4955 1 742 . 1 1 59 59 GLN N N 15 118.055 0.025 . 1 . . . . . . . . 4955 1 743 . 1 1 59 59 GLN CA C 13 57.700 0.024 . 1 . . . . . . . . 4955 1 744 . 1 1 59 59 GLN CB C 13 27.737 0.048 . 1 . . . . . . . . 4955 1 745 . 1 1 59 59 GLN CD C 13 181.017 0.002 . 1 . . . . . . . . 4955 1 746 . 1 1 59 59 GLN CG C 13 33.817 0.082 . 1 . . . . . . . . 4955 1 747 . 1 1 59 59 GLN HA H 1 4.365 0.006 . 1 . . . . . . . . 4955 1 748 . 1 1 59 59 GLN HB2 H 1 2.259 0.004 . 1 . . . . . . . . 4955 1 749 . 1 1 59 59 GLN HB3 H 1 2.240 0.002 . 1 . . . . . . . . 4955 1 750 . 1 1 59 59 GLN HG2 H 1 2.900 0.003 . 2 . . . . . . . . 4955 1 751 . 1 1 59 59 GLN HG3 H 1 2.271 0.009 . 2 . . . . . . . . 4955 1 752 . 1 1 59 59 GLN NE2 N 15 113.163 0.022 . 1 . . . . . . . . 4955 1 753 . 1 1 59 59 GLN HE21 H 1 8.303 0.002 . 1 . . . . . . . . 4955 1 754 . 1 1 59 59 GLN HE22 H 1 6.619 0.002 . 1 . . . . . . . . 4955 1 755 . 1 1 60 60 ILE C C 13 175.851 0.032 . 1 . . . . . . . . 4955 1 756 . 1 1 60 60 ILE H H 1 7.770 0.003 . 1 . . . . . . . . 4955 1 757 . 1 1 60 60 ILE N N 15 112.403 0.013 . 1 . . . . . . . . 4955 1 758 . 1 1 60 60 ILE CA C 13 60.403 0.034 . 1 . . . . . . . . 4955 1 759 . 1 1 60 60 ILE CB C 13 37.421 0.027 . 1 . . . . . . . . 4955 1 760 . 1 1 60 60 ILE HA H 1 4.709 0.006 . 1 . . . . . . . . 4955 1 761 . 1 1 60 60 ILE HB H 1 1.925 0.002 . 1 . . . . . . . . 4955 1 762 . 1 1 60 60 ILE CG1 C 13 27.791 0.083 . 1 . . . . . . . . 4955 1 763 . 1 1 60 60 ILE CG2 C 13 18.489 0.054 . 1 . . . . . . . . 4955 1 764 . 1 1 60 60 ILE HD11 H 1 0.710 0.005 . 1 . . . . . . . . 4955 1 765 . 1 1 60 60 ILE HD12 H 1 0.710 0.005 . 1 . . . . . . . . 4955 1 766 . 1 1 60 60 ILE HD13 H 1 0.710 0.005 . 1 . . . . . . . . 4955 1 767 . 1 1 60 60 ILE HG12 H 1 0.801 0.006 . 1 . . . . . . . . 4955 1 768 . 1 1 60 60 ILE HG13 H 1 1.485 0.006 . 1 . . . . . . . . 4955 1 769 . 1 1 60 60 ILE HG21 H 1 0.909 0.004 . 1 . . . . . . . . 4955 1 770 . 1 1 60 60 ILE HG22 H 1 0.909 0.004 . 1 . . . . . . . . 4955 1 771 . 1 1 60 60 ILE HG23 H 1 0.909 0.004 . 1 . . . . . . . . 4955 1 772 . 1 1 61 61 ALA C C 13 179.891 0.036 . 1 . . . . . . . . 4955 1 773 . 1 1 61 61 ALA H H 1 7.547 0.001 . 1 . . . . . . . . 4955 1 774 . 1 1 61 61 ALA N N 15 124.714 0.024 . 1 . . . . . . . . 4955 1 775 . 1 1 61 61 ALA CA C 13 55.788 0.025 . 1 . . . . . . . . 4955 1 776 . 1 1 61 61 ALA CB C 13 19.044 0.034 . 1 . . . . . . . . 4955 1 777 . 1 1 61 61 ALA HA H 1 3.745 0.005 . 1 . . . . . . . . 4955 1 778 . 1 1 61 61 ALA HB1 H 1 1.591 0.005 . 1 . . . . . . . . 4955 1 779 . 1 1 61 61 ALA HB2 H 1 1.591 0.005 . 1 . . . . . . . . 4955 1 780 . 1 1 61 61 ALA HB3 H 1 1.591 0.005 . 1 . . . . . . . . 4955 1 781 . 1 1 62 62 TYR C C 13 176.140 0.023 . 1 . . . . . . . . 4955 1 782 . 1 1 62 62 TYR H H 1 7.703 0.002 . 1 . . . . . . . . 4955 1 783 . 1 1 62 62 TYR N N 15 113.290 0.034 . 1 . . . . . . . . 4955 1 784 . 1 1 62 62 TYR CA C 13 58.395 0.104 . 1 . . . . . . . . 4955 1 785 . 1 1 62 62 TYR CB C 13 36.504 0.023 . 1 . . . . . . . . 4955 1 786 . 1 1 62 62 TYR CD1 C 13 133.456 0.020 . 2 . . . . . . . . 4955 1 787 . 1 1 62 62 TYR CE1 C 13 118.731 0.1 . 2 . . . . . . . . 4955 1 788 . 1 1 62 62 TYR HA H 1 4.369 0.005 . 1 . . . . . . . . 4955 1 789 . 1 1 62 62 TYR HB2 H 1 3.212 0.008 . 1 . . . . . . . . 4955 1 790 . 1 1 62 62 TYR HB3 H 1 3.046 0.002 . 1 . . . . . . . . 4955 1 791 . 1 1 62 62 TYR HD1 H 1 7.137 0.005 . 2 . . . . . . . . 4955 1 792 . 1 1 62 62 TYR HE1 H 1 6.989 0.004 . 2 . . . . . . . . 4955 1 793 . 1 1 63 63 MET C C 13 176.049 0.026 . 1 . . . . . . . . 4955 1 794 . 1 1 63 63 MET H H 1 7.543 0.002 . 1 . . . . . . . . 4955 1 795 . 1 1 63 63 MET N N 15 119.546 0.105 . 1 . . . . . . . . 4955 1 796 . 1 1 63 63 MET CA C 13 55.547 0.081 . 1 . . . . . . . . 4955 1 797 . 1 1 63 63 MET CB C 13 32.307 0.508 . 1 . . . . . . . . 4955 1 798 . 1 1 63 63 MET CE C 13 16.757 0.017 . 1 . . . . . . . . 4955 1 799 . 1 1 63 63 MET CG C 13 32.905 0.562 . 1 . . . . . . . . 4955 1 800 . 1 1 63 63 MET HA H 1 4.333 0.009 . 1 . . . . . . . . 4955 1 801 . 1 1 63 63 MET HB2 H 1 1.955 0.002 . 2 . . . . . . . . 4955 1 802 . 1 1 63 63 MET HB3 H 1 1.787 0.010 . 2 . . . . . . . . 4955 1 803 . 1 1 63 63 MET HG2 H 1 1.880 0.025 . 2 . . . . . . . . 4955 1 804 . 1 1 63 63 MET HG3 H 1 1.764 0.025 . 2 . . . . . . . . 4955 1 805 . 1 1 63 63 MET HE1 H 1 1.960 0.004 . 1 . . . . . . . . 4955 1 806 . 1 1 63 63 MET HE2 H 1 1.960 0.004 . 1 . . . . . . . . 4955 1 807 . 1 1 63 63 MET HE3 H 1 1.960 0.004 . 1 . . . . . . . . 4955 1 808 . 1 1 64 64 LEU C C 13 173.351 0.1 . 1 . . . . . . . . 4955 1 809 . 1 1 64 64 LEU H H 1 7.582 0.001 . 1 . . . . . . . . 4955 1 810 . 1 1 64 64 LEU N N 15 120.523 0.050 . 1 . . . . . . . . 4955 1 811 . 1 1 64 64 LEU CA C 13 60.949 0.037 . 1 . . . . . . . . 4955 1 812 . 1 1 64 64 LEU CB C 13 39.406 0.021 . 1 . . . . . . . . 4955 1 813 . 1 1 64 64 LEU CG C 13 27.118 0.025 . 1 . . . . . . . . 4955 1 814 . 1 1 64 64 LEU HA H 1 3.842 0.004 . 1 . . . . . . . . 4955 1 815 . 1 1 64 64 LEU HG H 1 1.437 0.010 . 1 . . . . . . . . 4955 1 816 . 1 1 64 64 LEU CD1 C 13 24.593 0.074 . 1 . . . . . . . . 4955 1 817 . 1 1 64 64 LEU CD2 C 13 25.437 0.008 . 1 . . . . . . . . 4955 1 818 . 1 1 64 64 LEU HB2 H 1 1.961 0.004 . 1 . . . . . . . . 4955 1 819 . 1 1 64 64 LEU HB3 H 1 1.435 0.012 . 1 . . . . . . . . 4955 1 820 . 1 1 64 64 LEU HD11 H 1 0.801 0.008 . 1 . . . . . . . . 4955 1 821 . 1 1 64 64 LEU HD12 H 1 0.801 0.008 . 1 . . . . . . . . 4955 1 822 . 1 1 64 64 LEU HD13 H 1 0.801 0.008 . 1 . . . . . . . . 4955 1 823 . 1 1 64 64 LEU HD21 H 1 0.925 0.003 . 1 . . . . . . . . 4955 1 824 . 1 1 64 64 LEU HD22 H 1 0.925 0.003 . 1 . . . . . . . . 4955 1 825 . 1 1 64 64 LEU HD23 H 1 0.925 0.003 . 1 . . . . . . . . 4955 1 826 . 1 1 65 65 PRO C C 13 179.699 0.002 . 1 . . . . . . . . 4955 1 827 . 1 1 65 65 PRO N N 15 133.573 0.1 . 1 . . . . . . . . 4955 1 828 . 1 1 65 65 PRO CA C 13 65.972 0.030 . 1 . . . . . . . . 4955 1 829 . 1 1 65 65 PRO CB C 13 30.516 0.056 . 1 . . . . . . . . 4955 1 830 . 1 1 65 65 PRO CD C 13 49.162 0.022 . 1 . . . . . . . . 4955 1 831 . 1 1 65 65 PRO CG C 13 28.392 0.058 . 1 . . . . . . . . 4955 1 832 . 1 1 65 65 PRO HA H 1 4.427 0.003 . 1 . . . . . . . . 4955 1 833 . 1 1 65 65 PRO HB2 H 1 2.302 0.008 . 2 . . . . . . . . 4955 1 834 . 1 1 65 65 PRO HB3 H 1 1.905 0.003 . 2 . . . . . . . . 4955 1 835 . 1 1 65 65 PRO HD2 H 1 3.720 0.005 . 1 . . . . . . . . 4955 1 836 . 1 1 65 65 PRO HD3 H 1 3.620 0.002 . 1 . . . . . . . . 4955 1 837 . 1 1 65 65 PRO HG2 H 1 2.022 0.003 . 1 . . . . . . . . 4955 1 838 . 1 1 65 65 PRO HG3 H 1 2.150 0.006 . 1 . . . . . . . . 4955 1 839 . 1 1 66 66 GLU C C 13 178.716 0.005 . 1 . . . . . . . . 4955 1 840 . 1 1 66 66 GLU H H 1 7.283 0.002 . 1 . . . . . . . . 4955 1 841 . 1 1 66 66 GLU N N 15 117.563 0.021 . 1 . . . . . . . . 4955 1 842 . 1 1 66 66 GLU CA C 13 58.639 0.011 . 1 . . . . . . . . 4955 1 843 . 1 1 66 66 GLU CB C 13 29.445 0.050 . 1 . . . . . . . . 4955 1 844 . 1 1 66 66 GLU CD C 13 183.169 0.1 . 1 . . . . . . . . 4955 1 845 . 1 1 66 66 GLU CG C 13 35.754 0.063 . 1 . . . . . . . . 4955 1 846 . 1 1 66 66 GLU HA H 1 4.160 0.004 . 1 . . . . . . . . 4955 1 847 . 1 1 66 66 GLU HB2 H 1 2.140 0.025 . 2 . . . . . . . . 4955 1 848 . 1 1 66 66 GLU HB3 H 1 1.972 0.013 . 2 . . . . . . . . 4955 1 849 . 1 1 66 66 GLU HG2 H 1 2.297 0.016 . 2 . . . . . . . . 4955 1 850 . 1 1 66 66 GLU HG3 H 1 2.207 0.025 . 2 . . . . . . . . 4955 1 851 . 1 1 67 67 ILE C C 13 177.700 0.1 . 1 . . . . . . . . 4955 1 852 . 1 1 67 67 ILE H H 1 8.219 0.001 . 1 . . . . . . . . 4955 1 853 . 1 1 67 67 ILE N N 15 120.463 0.018 . 1 . . . . . . . . 4955 1 854 . 1 1 67 67 ILE CA C 13 64.066 0.015 . 1 . . . . . . . . 4955 1 855 . 1 1 67 67 ILE CB C 13 36.079 0.014 . 1 . . . . . . . . 4955 1 856 . 1 1 67 67 ILE HA H 1 3.604 0.003 . 1 . . . . . . . . 4955 1 857 . 1 1 67 67 ILE HB H 1 1.704 0.003 . 1 . . . . . . . . 4955 1 858 . 1 1 67 67 ILE CG1 C 13 28.869 0.034 . 1 . . . . . . . . 4955 1 859 . 1 1 67 67 ILE CG2 C 13 18.220 0.067 . 1 . . . . . . . . 4955 1 860 . 1 1 67 67 ILE HD11 H 1 0.458 0.004 . 1 . . . . . . . . 4955 1 861 . 1 1 67 67 ILE HD12 H 1 0.458 0.004 . 1 . . . . . . . . 4955 1 862 . 1 1 67 67 ILE HD13 H 1 0.458 0.004 . 1 . . . . . . . . 4955 1 863 . 1 1 67 67 ILE HG12 H 1 1.373 0.003 . 2 . . . . . . . . 4955 1 864 . 1 1 67 67 ILE HG13 H 1 1.086 0.006 . 2 . . . . . . . . 4955 1 865 . 1 1 67 67 ILE HG21 H 1 0.651 0.005 . 1 . . . . . . . . 4955 1 866 . 1 1 67 67 ILE HG22 H 1 0.651 0.005 . 1 . . . . . . . . 4955 1 867 . 1 1 67 67 ILE HG23 H 1 0.651 0.005 . 1 . . . . . . . . 4955 1 868 . 1 1 68 68 GLN C C 13 178.649 0.005 . 1 . . . . . . . . 4955 1 869 . 1 1 68 68 GLN H H 1 8.613 0.002 . 1 . . . . . . . . 4955 1 870 . 1 1 68 68 GLN N N 15 118.090 0.032 . 1 . . . . . . . . 4955 1 871 . 1 1 68 68 GLN CA C 13 58.891 0.032 . 1 . . . . . . . . 4955 1 872 . 1 1 68 68 GLN CB C 13 28.846 0.027 . 1 . . . . . . . . 4955 1 873 . 1 1 68 68 GLN CD C 13 179.757 0.1 . 1 . . . . . . . . 4955 1 874 . 1 1 68 68 GLN CG C 13 34.854 0.081 . 1 . . . . . . . . 4955 1 875 . 1 1 68 68 GLN HA H 1 3.990 0.003 . 1 . . . . . . . . 4955 1 876 . 1 1 68 68 GLN HB2 H 1 2.088 0.007 . 2 . . . . . . . . 4955 1 877 . 1 1 68 68 GLN HB3 H 1 1.949 0.003 . 2 . . . . . . . . 4955 1 878 . 1 1 68 68 GLN HG2 H 1 2.441 0.012 . 2 . . . . . . . . 4955 1 879 . 1 1 68 68 GLN HG3 H 1 2.320 0.002 . 2 . . . . . . . . 4955 1 880 . 1 1 68 68 GLN NE2 N 15 113.476 0.130 . 1 . . . . . . . . 4955 1 881 . 1 1 68 68 GLN HE21 H 1 7.315 0.001 . 1 . . . . . . . . 4955 1 882 . 1 1 68 68 GLN HE22 H 1 7.115 0.001 . 1 . . . . . . . . 4955 1 883 . 1 1 69 69 ARG C C 13 178.265 0.007 . 1 . . . . . . . . 4955 1 884 . 1 1 69 69 ARG H H 1 7.392 0.001 . 1 . . . . . . . . 4955 1 885 . 1 1 69 69 ARG N N 15 117.180 0.033 . 1 . . . . . . . . 4955 1 886 . 1 1 69 69 ARG CA C 13 58.727 0.130 . 1 . . . . . . . . 4955 1 887 . 1 1 69 69 ARG CB C 13 30.273 0.081 . 1 . . . . . . . . 4955 1 888 . 1 1 69 69 ARG CD C 13 43.377 0.021 . 1 . . . . . . . . 4955 1 889 . 1 1 69 69 ARG CG C 13 27.832 0.016 . 1 . . . . . . . . 4955 1 890 . 1 1 69 69 ARG HA H 1 3.977 0.016 . 1 . . . . . . . . 4955 1 891 . 1 1 69 69 ARG HE H 1 7.626 0.025 . 1 . . . . . . . . 4955 1 892 . 1 1 69 69 ARG HB2 H 1 1.917 0.025 . 1 . . . . . . . . 4955 1 893 . 1 1 69 69 ARG HB3 H 1 1.917 0.025 . 1 . . . . . . . . 4955 1 894 . 1 1 69 69 ARG HD2 H 1 3.236 0.008 . 2 . . . . . . . . 4955 1 895 . 1 1 69 69 ARG HD3 H 1 3.199 0.004 . 2 . . . . . . . . 4955 1 896 . 1 1 69 69 ARG HG2 H 1 1.760 0.003 . 2 . . . . . . . . 4955 1 897 . 1 1 69 69 ARG HG3 H 1 1.575 0.002 . 2 . . . . . . . . 4955 1 898 . 1 1 70 70 LEU C C 13 176.863 0.029 . 1 . . . . . . . . 4955 1 899 . 1 1 70 70 LEU H H 1 7.506 0.002 . 1 . . . . . . . . 4955 1 900 . 1 1 70 70 LEU N N 15 119.072 0.040 . 1 . . . . . . . . 4955 1 901 . 1 1 70 70 LEU CA C 13 56.739 0.014 . 1 . . . . . . . . 4955 1 902 . 1 1 70 70 LEU CB C 13 43.540 0.035 . 1 . . . . . . . . 4955 1 903 . 1 1 70 70 LEU CG C 13 26.359 0.008 . 1 . . . . . . . . 4955 1 904 . 1 1 70 70 LEU HA H 1 4.083 0.002 . 1 . . . . . . . . 4955 1 905 . 1 1 70 70 LEU HG H 1 1.756 0.001 . 1 . . . . . . . . 4955 1 906 . 1 1 70 70 LEU CD1 C 13 24.800 0.010 . 1 . . . . . . . . 4955 1 907 . 1 1 70 70 LEU CD2 C 13 23.503 0.097 . 1 . . . . . . . . 4955 1 908 . 1 1 70 70 LEU HB2 H 1 1.830 0.007 . 2 . . . . . . . . 4955 1 909 . 1 1 70 70 LEU HB3 H 1 1.552 0.002 . 2 . . . . . . . . 4955 1 910 . 1 1 70 70 LEU HD11 H 1 0.804 0.003 . 1 . . . . . . . . 4955 1 911 . 1 1 70 70 LEU HD12 H 1 0.804 0.003 . 1 . . . . . . . . 4955 1 912 . 1 1 70 70 LEU HD13 H 1 0.804 0.003 . 1 . . . . . . . . 4955 1 913 . 1 1 70 70 LEU HD21 H 1 0.788 0.003 . 1 . . . . . . . . 4955 1 914 . 1 1 70 70 LEU HD22 H 1 0.788 0.003 . 1 . . . . . . . . 4955 1 915 . 1 1 70 70 LEU HD23 H 1 0.788 0.003 . 1 . . . . . . . . 4955 1 916 . 1 1 71 71 LEU C C 13 173.279 0.1 . 1 . . . . . . . . 4955 1 917 . 1 1 71 71 LEU H H 1 7.402 0.001 . 1 . . . . . . . . 4955 1 918 . 1 1 71 71 LEU N N 15 118.189 0.016 . 1 . . . . . . . . 4955 1 919 . 1 1 71 71 LEU CA C 13 51.049 0.017 . 1 . . . . . . . . 4955 1 920 . 1 1 71 71 LEU CB C 13 42.179 0.033 . 1 . . . . . . . . 4955 1 921 . 1 1 71 71 LEU CG C 13 25.673 0.036 . 1 . . . . . . . . 4955 1 922 . 1 1 71 71 LEU HA H 1 4.758 0.004 . 1 . . . . . . . . 4955 1 923 . 1 1 71 71 LEU HG H 1 1.368 0.005 . 1 . . . . . . . . 4955 1 924 . 1 1 71 71 LEU CD1 C 13 26.822 0.032 . 1 . . . . . . . . 4955 1 925 . 1 1 71 71 LEU CD2 C 13 22.756 0.044 . 1 . . . . . . . . 4955 1 926 . 1 1 71 71 LEU HB2 H 1 1.737 0.002 . 2 . . . . . . . . 4955 1 927 . 1 1 71 71 LEU HB3 H 1 1.011 0.003 . 2 . . . . . . . . 4955 1 928 . 1 1 71 71 LEU HD11 H 1 0.656 0.004 . 1 . . . . . . . . 4955 1 929 . 1 1 71 71 LEU HD12 H 1 0.656 0.004 . 1 . . . . . . . . 4955 1 930 . 1 1 71 71 LEU HD13 H 1 0.656 0.004 . 1 . . . . . . . . 4955 1 931 . 1 1 71 71 LEU HD21 H 1 0.745 0.007 . 1 . . . . . . . . 4955 1 932 . 1 1 71 71 LEU HD22 H 1 0.745 0.007 . 1 . . . . . . . . 4955 1 933 . 1 1 71 71 LEU HD23 H 1 0.745 0.007 . 1 . . . . . . . . 4955 1 934 . 1 1 72 72 PRO C C 13 177.687 0.032 . 1 . . . . . . . . 4955 1 935 . 1 1 72 72 PRO N N 15 135.355 0.1 . 1 . . . . . . . . 4955 1 936 . 1 1 72 72 PRO CA C 13 64.647 0.027 . 1 . . . . . . . . 4955 1 937 . 1 1 72 72 PRO CB C 13 31.828 0.038 . 1 . . . . . . . . 4955 1 938 . 1 1 72 72 PRO CD C 13 50.027 0.022 . 1 . . . . . . . . 4955 1 939 . 1 1 72 72 PRO CG C 13 27.462 0.110 . 1 . . . . . . . . 4955 1 940 . 1 1 72 72 PRO HA H 1 4.474 0.003 . 1 . . . . . . . . 4955 1 941 . 1 1 72 72 PRO HB2 H 1 2.270 0.004 . 2 . . . . . . . . 4955 1 942 . 1 1 72 72 PRO HB3 H 1 1.932 0.006 . 2 . . . . . . . . 4955 1 943 . 1 1 72 72 PRO HD2 H 1 3.569 0.013 . 2 . . . . . . . . 4955 1 944 . 1 1 72 72 PRO HD3 H 1 3.426 0.008 . 2 . . . . . . . . 4955 1 945 . 1 1 72 72 PRO HG2 H 1 2.009 0.003 . 2 . . . . . . . . 4955 1 946 . 1 1 72 72 PRO HG3 H 1 1.918 0.025 . 2 . . . . . . . . 4955 1 947 . 1 1 73 73 ASN C C 13 174.442 0.034 . 1 . . . . . . . . 4955 1 948 . 1 1 73 73 ASN H H 1 8.628 0.001 . 1 . . . . . . . . 4955 1 949 . 1 1 73 73 ASN N N 15 114.056 0.058 . 1 . . . . . . . . 4955 1 950 . 1 1 73 73 ASN CA C 13 53.119 0.015 . 1 . . . . . . . . 4955 1 951 . 1 1 73 73 ASN CB C 13 38.038 0.047 . 1 . . . . . . . . 4955 1 952 . 1 1 73 73 ASN CG C 13 178.283 0.1 . 1 . . . . . . . . 4955 1 953 . 1 1 73 73 ASN HA H 1 4.698 0.001 . 1 . . . . . . . . 4955 1 954 . 1 1 73 73 ASN HB2 H 1 2.944 0.002 . 2 . . . . . . . . 4955 1 955 . 1 1 73 73 ASN HB3 H 1 2.943 0.001 . 2 . . . . . . . . 4955 1 956 . 1 1 73 73 ASN ND2 N 15 113.371 0.053 . 1 . . . . . . . . 4955 1 957 . 1 1 73 73 ASN HD21 H 1 7.640 0.001 . 1 . . . . . . . . 4955 1 958 . 1 1 73 73 ASN HD22 H 1 7.079 0.007 . 1 . . . . . . . . 4955 1 959 . 1 1 74 74 LYS C C 13 173.723 0.1 . 1 . . . . . . . . 4955 1 960 . 1 1 74 74 LYS H H 1 7.544 0.004 . 1 . . . . . . . . 4955 1 961 . 1 1 74 74 LYS N N 15 119.313 0.058 . 1 . . . . . . . . 4955 1 962 . 1 1 74 74 LYS CA C 13 51.602 0.073 . 1 . . . . . . . . 4955 1 963 . 1 1 74 74 LYS CB C 13 33.120 0.076 . 1 . . . . . . . . 4955 1 964 . 1 1 74 74 LYS CD C 13 28.012 0.141 . 1 . . . . . . . . 4955 1 965 . 1 1 74 74 LYS CE C 13 42.849 0.064 . 1 . . . . . . . . 4955 1 966 . 1 1 74 74 LYS CG C 13 23.950 0.089 . 1 . . . . . . . . 4955 1 967 . 1 1 74 74 LYS HA H 1 4.888 0.011 . 1 . . . . . . . . 4955 1 968 . 1 1 74 74 LYS HB2 H 1 1.724 0.006 . 2 . . . . . . . . 4955 1 969 . 1 1 74 74 LYS HB3 H 1 1.394 0.005 . 2 . . . . . . . . 4955 1 970 . 1 1 74 74 LYS HD2 H 1 1.642 0.003 . 2 . . . . . . . . 4955 1 971 . 1 1 74 74 LYS HD3 H 1 1.516 0.002 . 2 . . . . . . . . 4955 1 972 . 1 1 74 74 LYS HE2 H 1 3.286 0.004 . 2 . . . . . . . . 4955 1 973 . 1 1 74 74 LYS HE3 H 1 2.933 0.007 . 2 . . . . . . . . 4955 1 974 . 1 1 74 74 LYS HG2 H 1 1.306 0.007 . 2 . . . . . . . . 4955 1 975 . 1 1 74 74 LYS HG3 H 1 1.240 0.006 . 2 . . . . . . . . 4955 1 976 . 1 1 75 75 PRO C C 13 175.046 0.001 . 1 . . . . . . . . 4955 1 977 . 1 1 75 75 PRO N N 15 136.616 0.1 . 1 . . . . . . . . 4955 1 978 . 1 1 75 75 PRO CA C 13 62.880 0.051 . 1 . . . . . . . . 4955 1 979 . 1 1 75 75 PRO CB C 13 30.946 0.032 . 1 . . . . . . . . 4955 1 980 . 1 1 75 75 PRO CD C 13 50.723 0.031 . 1 . . . . . . . . 4955 1 981 . 1 1 75 75 PRO CG C 13 27.886 0.062 . 1 . . . . . . . . 4955 1 982 . 1 1 75 75 PRO HA H 1 4.669 0.011 . 1 . . . . . . . . 4955 1 983 . 1 1 75 75 PRO HB2 H 1 2.330 0.006 . 2 . . . . . . . . 4955 1 984 . 1 1 75 75 PRO HB3 H 1 1.998 0.004 . 2 . . . . . . . . 4955 1 985 . 1 1 75 75 PRO HD2 H 1 3.915 0.003 . 2 . . . . . . . . 4955 1 986 . 1 1 75 75 PRO HD3 H 1 3.669 0.006 . 2 . . . . . . . . 4955 1 987 . 1 1 75 75 PRO HG2 H 1 2.405 0.004 . 2 . . . . . . . . 4955 1 988 . 1 1 75 75 PRO HG3 H 1 1.994 0.008 . 2 . . . . . . . . 4955 1 989 . 1 1 76 76 VAL C C 13 175.180 0.010 . 1 . . . . . . . . 4955 1 990 . 1 1 76 76 VAL H H 1 7.986 0.002 . 1 . . . . . . . . 4955 1 991 . 1 1 76 76 VAL N N 15 126.685 0.022 . 1 . . . . . . . . 4955 1 992 . 1 1 76 76 VAL CA C 13 60.453 0.031 . 1 . . . . . . . . 4955 1 993 . 1 1 76 76 VAL CB C 13 33.814 0.027 . 1 . . . . . . . . 4955 1 994 . 1 1 76 76 VAL HA H 1 5.099 0.007 . 1 . . . . . . . . 4955 1 995 . 1 1 76 76 VAL HB H 1 1.861 0.007 . 1 . . . . . . . . 4955 1 996 . 1 1 76 76 VAL CG1 C 13 22.120 0.069 . 1 . . . . . . . . 4955 1 997 . 1 1 76 76 VAL CG2 C 13 20.756 0.038 . 1 . . . . . . . . 4955 1 998 . 1 1 76 76 VAL HG11 H 1 0.652 0.008 . 1 . . . . . . . . 4955 1 999 . 1 1 76 76 VAL HG12 H 1 0.652 0.008 . 1 . . . . . . . . 4955 1 1000 . 1 1 76 76 VAL HG13 H 1 0.652 0.008 . 1 . . . . . . . . 4955 1 1001 . 1 1 76 76 VAL HG21 H 1 0.774 0.005 . 1 . . . . . . . . 4955 1 1002 . 1 1 76 76 VAL HG22 H 1 0.774 0.005 . 1 . . . . . . . . 4955 1 1003 . 1 1 76 76 VAL HG23 H 1 0.774 0.005 . 1 . . . . . . . . 4955 1 1004 . 1 1 77 77 GLU C C 13 174.839 0.006 . 1 . . . . . . . . 4955 1 1005 . 1 1 77 77 GLU H H 1 8.810 0.002 . 1 . . . . . . . . 4955 1 1006 . 1 1 77 77 GLU N N 15 123.338 0.044 . 1 . . . . . . . . 4955 1 1007 . 1 1 77 77 GLU CA C 13 53.980 0.017 . 1 . . . . . . . . 4955 1 1008 . 1 1 77 77 GLU CB C 13 34.225 0.069 . 1 . . . . . . . . 4955 1 1009 . 1 1 77 77 GLU CD C 13 182.677 0.1 . 1 . . . . . . . . 4955 1 1010 . 1 1 77 77 GLU CG C 13 35.275 0.062 . 1 . . . . . . . . 4955 1 1011 . 1 1 77 77 GLU HA H 1 4.729 0.005 . 1 . . . . . . . . 4955 1 1012 . 1 1 77 77 GLU HB2 H 1 2.021 0.005 . 2 . . . . . . . . 4955 1 1013 . 1 1 77 77 GLU HB3 H 1 1.645 0.004 . 2 . . . . . . . . 4955 1 1014 . 1 1 77 77 GLU HG2 H 1 2.077 0.001 . 2 . . . . . . . . 4955 1 1015 . 1 1 77 77 GLU HG3 H 1 2.016 0.025 . 2 . . . . . . . . 4955 1 1016 . 1 1 78 78 VAL C C 13 176.790 0.1 . 1 . . . . . . . . 4955 1 1017 . 1 1 78 78 VAL H H 1 8.856 0.001 . 1 . . . . . . . . 4955 1 1018 . 1 1 78 78 VAL N N 15 121.905 0.015 . 1 . . . . . . . . 4955 1 1019 . 1 1 78 78 VAL CA C 13 61.352 0.013 . 1 . . . . . . . . 4955 1 1020 . 1 1 78 78 VAL CB C 13 32.453 0.072 . 1 . . . . . . . . 4955 1 1021 . 1 1 78 78 VAL HA H 1 4.349 0.002 . 1 . . . . . . . . 4955 1 1022 . 1 1 78 78 VAL HB H 1 1.946 0.011 . 1 . . . . . . . . 4955 1 1023 . 1 1 78 78 VAL CG1 C 13 21.528 0.011 . 1 . . . . . . . . 4955 1 1024 . 1 1 78 78 VAL CG2 C 13 23.168 0.017 . 1 . . . . . . . . 4955 1 1025 . 1 1 78 78 VAL HG11 H 1 0.943 0.004 . 1 . . . . . . . . 4955 1 1026 . 1 1 78 78 VAL HG12 H 1 0.943 0.004 . 1 . . . . . . . . 4955 1 1027 . 1 1 78 78 VAL HG13 H 1 0.943 0.004 . 1 . . . . . . . . 4955 1 1028 . 1 1 78 78 VAL HG21 H 1 1.032 0.003 . 1 . . . . . . . . 4955 1 1029 . 1 1 78 78 VAL HG22 H 1 1.032 0.003 . 1 . . . . . . . . 4955 1 1030 . 1 1 78 78 VAL HG23 H 1 1.032 0.003 . 1 . . . . . . . . 4955 1 1031 . 1 1 79 79 ILE C C 13 174.531 0.038 . 1 . . . . . . . . 4955 1 1032 . 1 1 79 79 ILE H H 1 8.848 0.002 . 1 . . . . . . . . 4955 1 1033 . 1 1 79 79 ILE N N 15 130.115 0.026 . 1 . . . . . . . . 4955 1 1034 . 1 1 79 79 ILE CA C 13 62.745 0.090 . 1 . . . . . . . . 4955 1 1035 . 1 1 79 79 ILE CB C 13 39.374 0.050 . 1 . . . . . . . . 4955 1 1036 . 1 1 79 79 ILE HA H 1 3.742 0.006 . 1 . . . . . . . . 4955 1 1037 . 1 1 79 79 ILE HB H 1 1.544 0.009 . 1 . . . . . . . . 4955 1 1038 . 1 1 79 79 ILE CG1 C 13 29.861 0.046 . 1 . . . . . . . . 4955 1 1039 . 1 1 79 79 ILE CG2 C 13 19.014 0.049 . 1 . . . . . . . . 4955 1 1040 . 1 1 79 79 ILE HD11 H 1 0.894 0.004 . 1 . . . . . . . . 4955 1 1041 . 1 1 79 79 ILE HD12 H 1 0.894 0.004 . 1 . . . . . . . . 4955 1 1042 . 1 1 79 79 ILE HD13 H 1 0.894 0.004 . 1 . . . . . . . . 4955 1 1043 . 1 1 79 79 ILE HG12 H 1 1.734 0.006 . 2 . . . . . . . . 4955 1 1044 . 1 1 79 79 ILE HG13 H 1 0.917 0.005 . 2 . . . . . . . . 4955 1 1045 . 1 1 79 79 ILE HG21 H 1 1.297 0.003 . 1 . . . . . . . . 4955 1 1046 . 1 1 79 79 ILE HG22 H 1 1.297 0.003 . 1 . . . . . . . . 4955 1 1047 . 1 1 79 79 ILE HG23 H 1 1.297 0.003 . 1 . . . . . . . . 4955 1 1048 . 1 1 80 80 ASP C C 13 177.470 0.1 . 1 . . . . . . . . 4955 1 1049 . 1 1 80 80 ASP H H 1 8.833 0.003 . 1 . . . . . . . . 4955 1 1050 . 1 1 80 80 ASP N N 15 127.660 0.021 . 1 . . . . . . . . 4955 1 1051 . 1 1 80 80 ASP CA C 13 55.681 0.107 . 1 . . . . . . . . 4955 1 1052 . 1 1 80 80 ASP CB C 13 43.727 0.045 . 1 . . . . . . . . 4955 1 1053 . 1 1 80 80 ASP CG C 13 179.648 0.003 . 1 . . . . . . . . 4955 1 1054 . 1 1 80 80 ASP HA H 1 4.361 0.005 . 1 . . . . . . . . 4955 1 1055 . 1 1 80 80 ASP HB2 H 1 2.866 0.005 . 2 . . . . . . . . 4955 1 1056 . 1 1 80 80 ASP HB3 H 1 2.541 0.003 . 2 . . . . . . . . 4955 1 1057 . 1 1 81 81 SER C C 13 176.935 0.016 . 1 . . . . . . . . 4955 1 1058 . 1 1 81 81 SER H H 1 8.683 0.001 . 1 . . . . . . . . 4955 1 1059 . 1 1 81 81 SER N N 15 122.139 0.034 . 1 . . . . . . . . 4955 1 1060 . 1 1 81 81 SER CA C 13 62.767 0.050 . 1 . . . . . . . . 4955 1 1061 . 1 1 81 81 SER HA H 1 4.004 0.009 . 1 . . . . . . . . 4955 1 1062 . 1 1 81 81 SER HB2 H 1 3.994 0.025 . 1 . . . . . . . . 4955 1 1063 . 1 1 81 81 SER HB3 H 1 3.994 0.025 . 1 . . . . . . . . 4955 1 1064 . 1 1 82 82 LEU C C 13 179.855 0.027 . 1 . . . . . . . . 4955 1 1065 . 1 1 82 82 LEU H H 1 8.396 0.001 . 1 . . . . . . . . 4955 1 1066 . 1 1 82 82 LEU N N 15 125.793 0.028 . 1 . . . . . . . . 4955 1 1067 . 1 1 82 82 LEU CA C 13 58.026 0.039 . 1 . . . . . . . . 4955 1 1068 . 1 1 82 82 LEU CB C 13 41.057 0.010 . 1 . . . . . . . . 4955 1 1069 . 1 1 82 82 LEU CG C 13 27.339 0.025 . 1 . . . . . . . . 4955 1 1070 . 1 1 82 82 LEU HA H 1 4.335 0.005 . 1 . . . . . . . . 4955 1 1071 . 1 1 82 82 LEU HG H 1 1.669 0.003 . 1 . . . . . . . . 4955 1 1072 . 1 1 82 82 LEU CD1 C 13 24.013 0.1 . 1 . . . . . . . . 4955 1 1073 . 1 1 82 82 LEU CD2 C 13 24.494 0.040 . 1 . . . . . . . . 4955 1 1074 . 1 1 82 82 LEU HB2 H 1 1.881 0.010 . 2 . . . . . . . . 4955 1 1075 . 1 1 82 82 LEU HB3 H 1 1.734 0.008 . 2 . . . . . . . . 4955 1 1076 . 1 1 82 82 LEU HD11 H 1 0.917 0.008 . 1 . . . . . . . . 4955 1 1077 . 1 1 82 82 LEU HD12 H 1 0.917 0.008 . 1 . . . . . . . . 4955 1 1078 . 1 1 82 82 LEU HD13 H 1 0.917 0.008 . 1 . . . . . . . . 4955 1 1079 . 1 1 82 82 LEU HD21 H 1 0.988 0.015 . 1 . . . . . . . . 4955 1 1080 . 1 1 82 82 LEU HD22 H 1 0.988 0.015 . 1 . . . . . . . . 4955 1 1081 . 1 1 82 82 LEU HD23 H 1 0.988 0.015 . 1 . . . . . . . . 4955 1 1082 . 1 1 83 83 LEU C C 13 179.435 0.026 . 1 . . . . . . . . 4955 1 1083 . 1 1 83 83 LEU H H 1 8.023 0.004 . 1 . . . . . . . . 4955 1 1084 . 1 1 83 83 LEU N N 15 118.676 0.014 . 1 . . . . . . . . 4955 1 1085 . 1 1 83 83 LEU CA C 13 58.027 0.030 . 1 . . . . . . . . 4955 1 1086 . 1 1 83 83 LEU CB C 13 41.925 0.056 . 1 . . . . . . . . 4955 1 1087 . 1 1 83 83 LEU CG C 13 26.899 0.102 . 1 . . . . . . . . 4955 1 1088 . 1 1 83 83 LEU HA H 1 4.016 0.003 . 1 . . . . . . . . 4955 1 1089 . 1 1 83 83 LEU HG H 1 1.967 0.008 . 1 . . . . . . . . 4955 1 1090 . 1 1 83 83 LEU CD1 C 13 25.487 0.043 . 1 . . . . . . . . 4955 1 1091 . 1 1 83 83 LEU CD2 C 13 22.812 0.113 . 1 . . . . . . . . 4955 1 1092 . 1 1 83 83 LEU HB2 H 1 1.907 0.008 . 2 . . . . . . . . 4955 1 1093 . 1 1 83 83 LEU HB3 H 1 1.462 0.006 . 2 . . . . . . . . 4955 1 1094 . 1 1 83 83 LEU HD11 H 1 0.864 0.007 . 1 . . . . . . . . 4955 1 1095 . 1 1 83 83 LEU HD12 H 1 0.864 0.007 . 1 . . . . . . . . 4955 1 1096 . 1 1 83 83 LEU HD13 H 1 0.864 0.007 . 1 . . . . . . . . 4955 1 1097 . 1 1 83 83 LEU HD21 H 1 0.927 0.012 . 1 . . . . . . . . 4955 1 1098 . 1 1 83 83 LEU HD22 H 1 0.927 0.012 . 1 . . . . . . . . 4955 1 1099 . 1 1 83 83 LEU HD23 H 1 0.927 0.012 . 1 . . . . . . . . 4955 1 1100 . 1 1 84 84 TYR C C 13 179.888 0.1 . 1 . . . . . . . . 4955 1 1101 . 1 1 84 84 TYR H H 1 8.680 0.002 . 1 . . . . . . . . 4955 1 1102 . 1 1 84 84 TYR N N 15 117.917 0.044 . 1 . . . . . . . . 4955 1 1103 . 1 1 84 84 TYR CA C 13 62.741 0.135 . 1 . . . . . . . . 4955 1 1104 . 1 1 84 84 TYR CB C 13 39.513 0.061 . 1 . . . . . . . . 4955 1 1105 . 1 1 84 84 TYR CD1 C 13 133.213 0.054 . 2 . . . . . . . . 4955 1 1106 . 1 1 84 84 TYR CE1 C 13 118.347 0.076 . 2 . . . . . . . . 4955 1 1107 . 1 1 84 84 TYR HA H 1 3.758 0.004 . 1 . . . . . . . . 4955 1 1108 . 1 1 84 84 TYR HB2 H 1 3.072 0.006 . 2 . . . . . . . . 4955 1 1109 . 1 1 84 84 TYR HB3 H 1 2.935 0.006 . 2 . . . . . . . . 4955 1 1110 . 1 1 84 84 TYR HD1 H 1 6.986 0.011 . 2 . . . . . . . . 4955 1 1111 . 1 1 84 84 TYR HE1 H 1 6.733 0.009 . 2 . . . . . . . . 4955 1 1112 . 1 1 85 85 GLY C C 13 175.617 0.007 . 1 . . . . . . . . 4955 1 1113 . 1 1 85 85 GLY H H 1 8.489 0.001 . 1 . . . . . . . . 4955 1 1114 . 1 1 85 85 GLY N N 15 107.091 0.023 . 1 . . . . . . . . 4955 1 1115 . 1 1 85 85 GLY CA C 13 46.952 0.064 . 1 . . . . . . . . 4955 1 1116 . 1 1 85 85 GLY HA2 H 1 4.115 0.013 . 2 . . . . . . . . 4955 1 1117 . 1 1 85 85 GLY HA3 H 1 3.970 0.013 . 2 . . . . . . . . 4955 1 1118 . 1 1 86 86 LYS C C 13 175.481 0.037 . 1 . . . . . . . . 4955 1 1119 . 1 1 86 86 LYS H H 1 7.633 0.001 . 1 . . . . . . . . 4955 1 1120 . 1 1 86 86 LYS N N 15 117.719 0.028 . 1 . . . . . . . . 4955 1 1121 . 1 1 86 86 LYS CA C 13 55.852 0.025 . 1 . . . . . . . . 4955 1 1122 . 1 1 86 86 LYS CB C 13 32.612 0.1 . 1 . . . . . . . . 4955 1 1123 . 1 1 86 86 LYS CD C 13 29.156 0.030 . 1 . . . . . . . . 4955 1 1124 . 1 1 86 86 LYS CE C 13 42.099 0.1 . 1 . . . . . . . . 4955 1 1125 . 1 1 86 86 LYS CG C 13 25.241 0.042 . 1 . . . . . . . . 4955 1 1126 . 1 1 86 86 LYS HA H 1 4.303 0.005 . 1 . . . . . . . . 4955 1 1127 . 1 1 86 86 LYS HB2 H 1 1.929 0.010 . 2 . . . . . . . . 4955 1 1128 . 1 1 86 86 LYS HB3 H 1 1.790 0.009 . 2 . . . . . . . . 4955 1 1129 . 1 1 86 86 LYS HD2 H 1 1.694 0.025 . 2 . . . . . . . . 4955 1 1130 . 1 1 86 86 LYS HD3 H 1 1.660 0.025 . 2 . . . . . . . . 4955 1 1131 . 1 1 86 86 LYS HE2 H 1 2.994 0.025 . 2 . . . . . . . . 4955 1 1132 . 1 1 86 86 LYS HE3 H 1 2.937 0.011 . 2 . . . . . . . . 4955 1 1133 . 1 1 86 86 LYS HG2 H 1 1.614 0.025 . 2 . . . . . . . . 4955 1 1134 . 1 1 86 86 LYS HG3 H 1 1.548 0.025 . 2 . . . . . . . . 4955 1 1135 . 1 1 87 87 VAL C C 13 174.734 0.047 . 1 . . . . . . . . 4955 1 1136 . 1 1 87 87 VAL H H 1 7.775 0.004 . 1 . . . . . . . . 4955 1 1137 . 1 1 87 87 VAL N N 15 121.317 0.027 . 1 . . . . . . . . 4955 1 1138 . 1 1 87 87 VAL CA C 13 62.550 0.053 . 1 . . . . . . . . 4955 1 1139 . 1 1 87 87 VAL CB C 13 28.870 0.023 . 1 . . . . . . . . 4955 1 1140 . 1 1 87 87 VAL HA H 1 2.956 0.006 . 1 . . . . . . . . 4955 1 1141 . 1 1 87 87 VAL HB H 1 2.454 0.004 . 1 . . . . . . . . 4955 1 1142 . 1 1 87 87 VAL CG1 C 13 24.163 0.027 . 2 . . . . . . . . 4955 1 1143 . 1 1 87 87 VAL CG2 C 13 20.767 0.012 . 2 . . . . . . . . 4955 1 1144 . 1 1 87 87 VAL HG11 H 1 0.811 0.003 . 2 . . . . . . . . 4955 1 1145 . 1 1 87 87 VAL HG12 H 1 0.811 0.003 . 2 . . . . . . . . 4955 1 1146 . 1 1 87 87 VAL HG13 H 1 0.811 0.003 . 2 . . . . . . . . 4955 1 1147 . 1 1 87 87 VAL HG21 H 1 0.742 0.005 . 2 . . . . . . . . 4955 1 1148 . 1 1 87 87 VAL HG22 H 1 0.742 0.005 . 2 . . . . . . . . 4955 1 1149 . 1 1 87 87 VAL HG23 H 1 0.742 0.005 . 2 . . . . . . . . 4955 1 1150 . 1 1 88 88 ASP C C 13 175.516 0.038 . 1 . . . . . . . . 4955 1 1151 . 1 1 88 88 ASP H H 1 7.815 0.004 . 1 . . . . . . . . 4955 1 1152 . 1 1 88 88 ASP N N 15 117.829 0.057 . 1 . . . . . . . . 4955 1 1153 . 1 1 88 88 ASP CA C 13 52.401 0.047 . 1 . . . . . . . . 4955 1 1154 . 1 1 88 88 ASP CB C 13 39.742 0.074 . 1 . . . . . . . . 4955 1 1155 . 1 1 88 88 ASP CG C 13 180.282 0.1 . 1 . . . . . . . . 4955 1 1156 . 1 1 88 88 ASP HA H 1 4.618 0.008 . 1 . . . . . . . . 4955 1 1157 . 1 1 88 88 ASP HB2 H 1 2.999 0.006 . 2 . . . . . . . . 4955 1 1158 . 1 1 88 88 ASP HB3 H 1 2.350 0.007 . 2 . . . . . . . . 4955 1 1159 . 1 1 89 89 GLY C C 13 174.737 0.040 . 1 . . . . . . . . 4955 1 1160 . 1 1 89 89 GLY H H 1 7.991 0.004 . 1 . . . . . . . . 4955 1 1161 . 1 1 89 89 GLY N N 15 111.305 0.103 . 1 . . . . . . . . 4955 1 1162 . 1 1 89 89 GLY CA C 13 47.384 0.058 . 1 . . . . . . . . 4955 1 1163 . 1 1 89 89 GLY HA2 H 1 3.579 0.009 . 1 . . . . . . . . 4955 1 1164 . 1 1 89 89 GLY HA3 H 1 3.326 0.005 . 1 . . . . . . . . 4955 1 1165 . 1 1 90 90 LEU C C 13 177.935 0.035 . 1 . . . . . . . . 4955 1 1166 . 1 1 90 90 LEU H H 1 8.477 0.004 . 1 . . . . . . . . 4955 1 1167 . 1 1 90 90 LEU N N 15 121.858 0.070 . 1 . . . . . . . . 4955 1 1168 . 1 1 90 90 LEU CA C 13 57.856 0.030 . 1 . . . . . . . . 4955 1 1169 . 1 1 90 90 LEU CB C 13 40.931 0.034 . 1 . . . . . . . . 4955 1 1170 . 1 1 90 90 LEU CG C 13 26.908 0.064 . 1 . . . . . . . . 4955 1 1171 . 1 1 90 90 LEU HA H 1 4.081 0.005 . 1 . . . . . . . . 4955 1 1172 . 1 1 90 90 LEU HG H 1 1.469 0.008 . 1 . . . . . . . . 4955 1 1173 . 1 1 90 90 LEU CD1 C 13 22.513 0.076 . 1 . . . . . . . . 4955 1 1174 . 1 1 90 90 LEU CD2 C 13 25.416 0.045 . 1 . . . . . . . . 4955 1 1175 . 1 1 90 90 LEU HB2 H 1 1.973 0.011 . 2 . . . . . . . . 4955 1 1176 . 1 1 90 90 LEU HB3 H 1 1.506 0.008 . 2 . . . . . . . . 4955 1 1177 . 1 1 90 90 LEU HD11 H 1 0.892 0.013 . 1 . . . . . . . . 4955 1 1178 . 1 1 90 90 LEU HD12 H 1 0.892 0.013 . 1 . . . . . . . . 4955 1 1179 . 1 1 90 90 LEU HD13 H 1 0.892 0.013 . 1 . . . . . . . . 4955 1 1180 . 1 1 90 90 LEU HD21 H 1 0.923 0.004 . 1 . . . . . . . . 4955 1 1181 . 1 1 90 90 LEU HD22 H 1 0.923 0.004 . 1 . . . . . . . . 4955 1 1182 . 1 1 90 90 LEU HD23 H 1 0.923 0.004 . 1 . . . . . . . . 4955 1 1183 . 1 1 91 91 GLY C C 13 177.365 0.030 . 1 . . . . . . . . 4955 1 1184 . 1 1 91 91 GLY H H 1 8.524 0.004 . 1 . . . . . . . . 4955 1 1185 . 1 1 91 91 GLY N N 15 107.430 0.033 . 1 . . . . . . . . 4955 1 1186 . 1 1 91 91 GLY CA C 13 47.977 0.086 . 1 . . . . . . . . 4955 1 1187 . 1 1 91 91 GLY HA2 H 1 3.723 0.001 . 1 . . . . . . . . 4955 1 1188 . 1 1 91 91 GLY HA3 H 1 3.617 0.002 . 1 . . . . . . . . 4955 1 1189 . 1 1 92 92 VAL C C 13 177.563 0.013 . 1 . . . . . . . . 4955 1 1190 . 1 1 92 92 VAL H H 1 8.323 0.004 . 1 . . . . . . . . 4955 1 1191 . 1 1 92 92 VAL N N 15 121.752 0.017 . 1 . . . . . . . . 4955 1 1192 . 1 1 92 92 VAL CA C 13 66.924 0.026 . 1 . . . . . . . . 4955 1 1193 . 1 1 92 92 VAL CB C 13 31.690 0.022 . 1 . . . . . . . . 4955 1 1194 . 1 1 92 92 VAL HA H 1 3.712 0.004 . 1 . . . . . . . . 4955 1 1195 . 1 1 92 92 VAL HB H 1 1.979 0.006 . 1 . . . . . . . . 4955 1 1196 . 1 1 92 92 VAL CG1 C 13 22.460 0.023 . 1 . . . . . . . . 4955 1 1197 . 1 1 92 92 VAL CG2 C 13 24.348 0.037 . 1 . . . . . . . . 4955 1 1198 . 1 1 92 92 VAL HG11 H 1 1.034 0.006 . 1 . . . . . . . . 4955 1 1199 . 1 1 92 92 VAL HG12 H 1 1.034 0.006 . 1 . . . . . . . . 4955 1 1200 . 1 1 92 92 VAL HG13 H 1 1.034 0.006 . 1 . . . . . . . . 4955 1 1201 . 1 1 92 92 VAL HG21 H 1 1.071 0.005 . 1 . . . . . . . . 4955 1 1202 . 1 1 92 92 VAL HG22 H 1 1.071 0.005 . 1 . . . . . . . . 4955 1 1203 . 1 1 92 92 VAL HG23 H 1 1.071 0.005 . 1 . . . . . . . . 4955 1 1204 . 1 1 93 93 LEU C C 13 178.001 0.037 . 1 . . . . . . . . 4955 1 1205 . 1 1 93 93 LEU H H 1 8.195 0.001 . 1 . . . . . . . . 4955 1 1206 . 1 1 93 93 LEU N N 15 121.672 0.086 . 1 . . . . . . . . 4955 1 1207 . 1 1 93 93 LEU CA C 13 58.817 0.057 . 1 . . . . . . . . 4955 1 1208 . 1 1 93 93 LEU CB C 13 42.245 0.061 . 1 . . . . . . . . 4955 1 1209 . 1 1 93 93 LEU CG C 13 26.752 0.025 . 1 . . . . . . . . 4955 1 1210 . 1 1 93 93 LEU HA H 1 3.915 0.007 . 1 . . . . . . . . 4955 1 1211 . 1 1 93 93 LEU HG H 1 1.549 0.003 . 1 . . . . . . . . 4955 1 1212 . 1 1 93 93 LEU CD1 C 13 25.928 0.055 . 2 . . . . . . . . 4955 1 1213 . 1 1 93 93 LEU CD2 C 13 24.101 0.001 . 2 . . . . . . . . 4955 1 1214 . 1 1 93 93 LEU HB2 H 1 2.237 0.005 . 2 . . . . . . . . 4955 1 1215 . 1 1 93 93 LEU HB3 H 1 1.479 0.004 . 2 . . . . . . . . 4955 1 1216 . 1 1 93 93 LEU HD11 H 1 0.868 0.007 . 2 . . . . . . . . 4955 1 1217 . 1 1 93 93 LEU HD12 H 1 0.868 0.007 . 2 . . . . . . . . 4955 1 1218 . 1 1 93 93 LEU HD13 H 1 0.868 0.007 . 2 . . . . . . . . 4955 1 1219 . 1 1 93 93 LEU HD21 H 1 0.827 0.003 . 2 . . . . . . . . 4955 1 1220 . 1 1 93 93 LEU HD22 H 1 0.827 0.003 . 2 . . . . . . . . 4955 1 1221 . 1 1 93 93 LEU HD23 H 1 0.827 0.003 . 2 . . . . . . . . 4955 1 1222 . 1 1 94 94 LYS C C 13 179.804 0.010 . 1 . . . . . . . . 4955 1 1223 . 1 1 94 94 LYS H H 1 8.840 0.002 . 1 . . . . . . . . 4955 1 1224 . 1 1 94 94 LYS N N 15 117.403 0.074 . 1 . . . . . . . . 4955 1 1225 . 1 1 94 94 LYS CA C 13 60.429 0.038 . 1 . . . . . . . . 4955 1 1226 . 1 1 94 94 LYS CB C 13 32.425 0.064 . 1 . . . . . . . . 4955 1 1227 . 1 1 94 94 LYS CD C 13 29.678 0.062 . 1 . . . . . . . . 4955 1 1228 . 1 1 94 94 LYS CE C 13 41.716 0.010 . 1 . . . . . . . . 4955 1 1229 . 1 1 94 94 LYS CG C 13 26.032 0.058 . 1 . . . . . . . . 4955 1 1230 . 1 1 94 94 LYS HA H 1 3.809 0.009 . 1 . . . . . . . . 4955 1 1231 . 1 1 94 94 LYS HB2 H 1 1.832 0.005 . 1 . . . . . . . . 4955 1 1232 . 1 1 94 94 LYS HB3 H 1 1.832 0.005 . 1 . . . . . . . . 4955 1 1233 . 1 1 94 94 LYS HD2 H 1 1.579 0.008 . 1 . . . . . . . . 4955 1 1234 . 1 1 94 94 LYS HD3 H 1 1.579 0.008 . 1 . . . . . . . . 4955 1 1235 . 1 1 94 94 LYS HE2 H 1 2.824 0.025 . 2 . . . . . . . . 4955 1 1236 . 1 1 94 94 LYS HE3 H 1 2.758 0.002 . 2 . . . . . . . . 4955 1 1237 . 1 1 94 94 LYS HG2 H 1 1.619 0.011 . 2 . . . . . . . . 4955 1 1238 . 1 1 94 94 LYS HG3 H 1 1.307 0.005 . 2 . . . . . . . . 4955 1 1239 . 1 1 95 95 ALA C C 13 180.620 0.033 . 1 . . . . . . . . 4955 1 1240 . 1 1 95 95 ALA H H 1 7.626 0.003 . 1 . . . . . . . . 4955 1 1241 . 1 1 95 95 ALA N N 15 122.171 0.028 . 1 . . . . . . . . 4955 1 1242 . 1 1 95 95 ALA CA C 13 54.930 0.033 . 1 . . . . . . . . 4955 1 1243 . 1 1 95 95 ALA CB C 13 17.698 0.079 . 1 . . . . . . . . 4955 1 1244 . 1 1 95 95 ALA HA H 1 4.193 0.002 . 1 . . . . . . . . 4955 1 1245 . 1 1 95 95 ALA HB1 H 1 1.552 0.010 . 1 . . . . . . . . 4955 1 1246 . 1 1 95 95 ALA HB2 H 1 1.552 0.010 . 1 . . . . . . . . 4955 1 1247 . 1 1 95 95 ALA HB3 H 1 1.552 0.010 . 1 . . . . . . . . 4955 1 1248 . 1 1 96 96 ALA C C 13 178.770 0.031 . 1 . . . . . . . . 4955 1 1249 . 1 1 96 96 ALA H H 1 8.487 0.002 . 1 . . . . . . . . 4955 1 1250 . 1 1 96 96 ALA N N 15 122.675 0.054 . 1 . . . . . . . . 4955 1 1251 . 1 1 96 96 ALA CA C 13 55.167 0.046 . 1 . . . . . . . . 4955 1 1252 . 1 1 96 96 ALA CB C 13 19.227 0.048 . 1 . . . . . . . . 4955 1 1253 . 1 1 96 96 ALA HA H 1 3.990 0.010 . 1 . . . . . . . . 4955 1 1254 . 1 1 96 96 ALA HB1 H 1 1.562 0.005 . 1 . . . . . . . . 4955 1 1255 . 1 1 96 96 ALA HB2 H 1 1.562 0.005 . 1 . . . . . . . . 4955 1 1256 . 1 1 96 96 ALA HB3 H 1 1.562 0.005 . 1 . . . . . . . . 4955 1 1257 . 1 1 97 97 VAL C C 13 178.345 0.043 . 1 . . . . . . . . 4955 1 1258 . 1 1 97 97 VAL H H 1 8.549 0.001 . 1 . . . . . . . . 4955 1 1259 . 1 1 97 97 VAL N N 15 116.687 0.090 . 1 . . . . . . . . 4955 1 1260 . 1 1 97 97 VAL CA C 13 66.550 0.085 . 1 . . . . . . . . 4955 1 1261 . 1 1 97 97 VAL CB C 13 31.653 0.074 . 1 . . . . . . . . 4955 1 1262 . 1 1 97 97 VAL HA H 1 3.516 0.004 . 1 . . . . . . . . 4955 1 1263 . 1 1 97 97 VAL HB H 1 2.093 0.004 . 1 . . . . . . . . 4955 1 1264 . 1 1 97 97 VAL CG1 C 13 22.489 0.042 . 1 . . . . . . . . 4955 1 1265 . 1 1 97 97 VAL CG2 C 13 21.276 0.004 . 1 . . . . . . . . 4955 1 1266 . 1 1 97 97 VAL HG11 H 1 0.948 0.006 . 1 . . . . . . . . 4955 1 1267 . 1 1 97 97 VAL HG12 H 1 0.948 0.006 . 1 . . . . . . . . 4955 1 1268 . 1 1 97 97 VAL HG13 H 1 0.948 0.006 . 1 . . . . . . . . 4955 1 1269 . 1 1 97 97 VAL HG21 H 1 0.919 0.002 . 1 . . . . . . . . 4955 1 1270 . 1 1 97 97 VAL HG22 H 1 0.919 0.002 . 1 . . . . . . . . 4955 1 1271 . 1 1 97 97 VAL HG23 H 1 0.919 0.002 . 1 . . . . . . . . 4955 1 1272 . 1 1 98 98 ALA C C 13 180.013 0.034 . 1 . . . . . . . . 4955 1 1273 . 1 1 98 98 ALA H H 1 8.050 0.004 . 1 . . . . . . . . 4955 1 1274 . 1 1 98 98 ALA N N 15 122.166 0.030 . 1 . . . . . . . . 4955 1 1275 . 1 1 98 98 ALA CA C 13 55.013 0.008 . 1 . . . . . . . . 4955 1 1276 . 1 1 98 98 ALA CB C 13 17.769 0.020 . 1 . . . . . . . . 4955 1 1277 . 1 1 98 98 ALA HA H 1 4.128 0.009 . 1 . . . . . . . . 4955 1 1278 . 1 1 98 98 ALA HB1 H 1 1.500 0.017 . 1 . . . . . . . . 4955 1 1279 . 1 1 98 98 ALA HB2 H 1 1.500 0.017 . 1 . . . . . . . . 4955 1 1280 . 1 1 98 98 ALA HB3 H 1 1.500 0.017 . 1 . . . . . . . . 4955 1 1281 . 1 1 99 99 ALA C C 13 180.309 0.030 . 1 . . . . . . . . 4955 1 1282 . 1 1 99 99 ALA H H 1 7.704 0.004 . 1 . . . . . . . . 4955 1 1283 . 1 1 99 99 ALA N N 15 120.891 0.016 . 1 . . . . . . . . 4955 1 1284 . 1 1 99 99 ALA CA C 13 54.805 0.024 . 1 . . . . . . . . 4955 1 1285 . 1 1 99 99 ALA CB C 13 18.336 0.1 . 1 . . . . . . . . 4955 1 1286 . 1 1 99 99 ALA HA H 1 4.181 0.007 . 1 . . . . . . . . 4955 1 1287 . 1 1 99 99 ALA HB1 H 1 1.504 0.005 . 1 . . . . . . . . 4955 1 1288 . 1 1 99 99 ALA HB2 H 1 1.504 0.005 . 1 . . . . . . . . 4955 1 1289 . 1 1 99 99 ALA HB3 H 1 1.504 0.005 . 1 . . . . . . . . 4955 1 1290 . 1 1 100 100 ILE C C 13 178.221 0.031 . 1 . . . . . . . . 4955 1 1291 . 1 1 100 100 ILE H H 1 7.749 0.001 . 1 . . . . . . . . 4955 1 1292 . 1 1 100 100 ILE N N 15 119.153 0.075 . 1 . . . . . . . . 4955 1 1293 . 1 1 100 100 ILE CA C 13 65.449 0.022 . 1 . . . . . . . . 4955 1 1294 . 1 1 100 100 ILE CB C 13 38.332 0.045 . 1 . . . . . . . . 4955 1 1295 . 1 1 100 100 ILE HA H 1 3.543 0.002 . 1 . . . . . . . . 4955 1 1296 . 1 1 100 100 ILE HB H 1 1.988 0.004 . 1 . . . . . . . . 4955 1 1297 . 1 1 100 100 ILE CG1 C 13 29.210 0.047 . 1 . . . . . . . . 4955 1 1298 . 1 1 100 100 ILE CG2 C 13 17.139 0.034 . 1 . . . . . . . . 4955 1 1299 . 1 1 100 100 ILE HD11 H 1 0.689 0.005 . 1 . . . . . . . . 4955 1 1300 . 1 1 100 100 ILE HD12 H 1 0.689 0.005 . 1 . . . . . . . . 4955 1 1301 . 1 1 100 100 ILE HD13 H 1 0.689 0.005 . 1 . . . . . . . . 4955 1 1302 . 1 1 100 100 ILE HG12 H 1 1.911 0.003 . 2 . . . . . . . . 4955 1 1303 . 1 1 100 100 ILE HG13 H 1 0.696 0.004 . 2 . . . . . . . . 4955 1 1304 . 1 1 100 100 ILE HG21 H 1 0.901 0.003 . 1 . . . . . . . . 4955 1 1305 . 1 1 100 100 ILE HG22 H 1 0.901 0.003 . 1 . . . . . . . . 4955 1 1306 . 1 1 100 100 ILE HG23 H 1 0.901 0.003 . 1 . . . . . . . . 4955 1 1307 . 1 1 101 101 LYS C C 13 178.891 0.032 . 1 . . . . . . . . 4955 1 1308 . 1 1 101 101 LYS H H 1 8.076 0.004 . 1 . . . . . . . . 4955 1 1309 . 1 1 101 101 LYS N N 15 120.139 0.079 . 1 . . . . . . . . 4955 1 1310 . 1 1 101 101 LYS CA C 13 59.055 0.1 . 1 . . . . . . . . 4955 1 1311 . 1 1 101 101 LYS CB C 13 32.492 0.020 . 1 . . . . . . . . 4955 1 1312 . 1 1 101 101 LYS CD C 13 29.333 0.036 . 1 . . . . . . . . 4955 1 1313 . 1 1 101 101 LYS CE C 13 42.298 0.1 . 1 . . . . . . . . 4955 1 1314 . 1 1 101 101 LYS CG C 13 25.440 0.009 . 1 . . . . . . . . 4955 1 1315 . 1 1 101 101 LYS HA H 1 4.069 0.004 . 1 . . . . . . . . 4955 1 1316 . 1 1 101 101 LYS HB2 H 1 1.885 0.002 . 1 . . . . . . . . 4955 1 1317 . 1 1 101 101 LYS HB3 H 1 1.885 0.002 . 1 . . . . . . . . 4955 1 1318 . 1 1 101 101 LYS HD2 H 1 1.653 0.014 . 1 . . . . . . . . 4955 1 1319 . 1 1 101 101 LYS HD3 H 1 1.653 0.014 . 1 . . . . . . . . 4955 1 1320 . 1 1 101 101 LYS HE2 H 1 2.940 0.025 . 1 . . . . . . . . 4955 1 1321 . 1 1 101 101 LYS HE3 H 1 2.940 0.025 . 1 . . . . . . . . 4955 1 1322 . 1 1 101 101 LYS HG2 H 1 1.445 0.007 . 2 . . . . . . . . 4955 1 1323 . 1 1 101 101 LYS HG3 H 1 1.436 0.011 . 2 . . . . . . . . 4955 1 1324 . 1 1 102 102 LYS C C 13 177.882 0.1 . 1 . . . . . . . . 4955 1 1325 . 1 1 102 102 LYS H H 1 8.106 0.005 . 1 . . . . . . . . 4955 1 1326 . 1 1 102 102 LYS N N 15 119.793 0.030 . 1 . . . . . . . . 4955 1 1327 . 1 1 102 102 LYS CA C 13 58.626 0.053 . 1 . . . . . . . . 4955 1 1328 . 1 1 102 102 LYS CB C 13 32.608 0.017 . 1 . . . . . . . . 4955 1 1329 . 1 1 102 102 LYS CD C 13 29.333 0.053 . 1 . . . . . . . . 4955 1 1330 . 1 1 102 102 LYS CE C 13 42.074 0.015 . 1 . . . . . . . . 4955 1 1331 . 1 1 102 102 LYS CG C 13 25.135 0.037 . 1 . . . . . . . . 4955 1 1332 . 1 1 102 102 LYS HA H 1 4.114 0.009 . 1 . . . . . . . . 4955 1 1333 . 1 1 102 102 LYS HB2 H 1 1.916 0.003 . 2 . . . . . . . . 4955 1 1334 . 1 1 102 102 LYS HB3 H 1 1.913 0.003 . 2 . . . . . . . . 4955 1 1335 . 1 1 102 102 LYS HD2 H 1 1.718 0.011 . 2 . . . . . . . . 4955 1 1336 . 1 1 102 102 LYS HD3 H 1 1.663 0.005 . 2 . . . . . . . . 4955 1 1337 . 1 1 102 102 LYS HE2 H 1 2.983 0.025 . 2 . . . . . . . . 4955 1 1338 . 1 1 102 102 LYS HE3 H 1 2.985 0.007 . 2 . . . . . . . . 4955 1 1339 . 1 1 102 102 LYS HG2 H 1 1.491 0.027 . 2 . . . . . . . . 4955 1 1340 . 1 1 102 102 LYS HG3 H 1 1.449 0.025 . 2 . . . . . . . . 4955 1 1341 . 1 1 103 103 ALA C C 13 178.026 0.1 . 1 . . . . . . . . 4955 1 1342 . 1 1 103 103 ALA H H 1 7.681 0.007 . 1 . . . . . . . . 4955 1 1343 . 1 1 103 103 ALA N N 15 121.213 0.102 . 1 . . . . . . . . 4955 1 1344 . 1 1 103 103 ALA CA C 13 53.217 0.046 . 1 . . . . . . . . 4955 1 1345 . 1 1 103 103 ALA CB C 13 18.742 0.037 . 1 . . . . . . . . 4955 1 1346 . 1 1 103 103 ALA HA H 1 4.278 0.004 . 1 . . . . . . . . 4955 1 1347 . 1 1 103 103 ALA HB1 H 1 1.524 0.010 . 1 . . . . . . . . 4955 1 1348 . 1 1 103 103 ALA HB2 H 1 1.524 0.010 . 1 . . . . . . . . 4955 1 1349 . 1 1 103 103 ALA HB3 H 1 1.524 0.010 . 1 . . . . . . . . 4955 1 1350 . 1 1 104 104 ALA C C 13 177.381 0.024 . 1 . . . . . . . . 4955 1 1351 . 1 1 104 104 ALA H H 1 7.715 0.002 . 1 . . . . . . . . 4955 1 1352 . 1 1 104 104 ALA N N 15 120.921 0.097 . 1 . . . . . . . . 4955 1 1353 . 1 1 104 104 ALA CA C 13 52.787 0.1 . 1 . . . . . . . . 4955 1 1354 . 1 1 104 104 ALA CB C 13 19.105 0.021 . 1 . . . . . . . . 4955 1 1355 . 1 1 104 104 ALA HA H 1 4.318 0.025 . 1 . . . . . . . . 4955 1 1356 . 1 1 104 104 ALA HB1 H 1 1.459 0.012 . 1 . . . . . . . . 4955 1 1357 . 1 1 104 104 ALA HB2 H 1 1.459 0.012 . 1 . . . . . . . . 4955 1 1358 . 1 1 104 104 ALA HB3 H 1 1.459 0.012 . 1 . . . . . . . . 4955 1 1359 . 1 1 105 105 ALA C C 13 176.601 0.024 . 1 . . . . . . . . 4955 1 1360 . 1 1 105 105 ALA H H 1 7.874 0.001 . 1 . . . . . . . . 4955 1 1361 . 1 1 105 105 ALA N N 15 122.526 0.062 . 1 . . . . . . . . 4955 1 1362 . 1 1 105 105 ALA CA C 13 52.591 0.1 . 1 . . . . . . . . 4955 1 1363 . 1 1 105 105 ALA CB C 13 19.200 0.005 . 1 . . . . . . . . 4955 1 1364 . 1 1 105 105 ALA HA H 1 4.343 0.002 . 1 . . . . . . . . 4955 1 1365 . 1 1 105 105 ALA HB1 H 1 1.453 0.005 . 1 . . . . . . . . 4955 1 1366 . 1 1 105 105 ALA HB2 H 1 1.453 0.005 . 1 . . . . . . . . 4955 1 1367 . 1 1 105 105 ALA HB3 H 1 1.453 0.005 . 1 . . . . . . . . 4955 1 1368 . 1 1 106 106 ASN C C 13 179.538 0.017 . 1 . . . . . . . . 4955 1 1369 . 1 1 106 106 ASN H H 1 7.878 0.025 . 1 . . . . . . . . 4955 1 1370 . 1 1 106 106 ASN N N 15 123.243 0.037 . 1 . . . . . . . . 4955 1 1371 . 1 1 106 106 ASN CA C 13 54.808 0.005 . 1 . . . . . . . . 4955 1 1372 . 1 1 106 106 ASN CB C 13 40.552 0.046 . 1 . . . . . . . . 4955 1 1373 . 1 1 106 106 ASN CG C 13 178.324 0.017 . 1 . . . . . . . . 4955 1 1374 . 1 1 106 106 ASN HA H 1 4.480 0.025 . 1 . . . . . . . . 4955 1 1375 . 1 1 106 106 ASN HB2 H 1 2.792 0.025 . 2 . . . . . . . . 4955 1 1376 . 1 1 106 106 ASN HB3 H 1 2.709 0.005 . 2 . . . . . . . . 4955 1 1377 . 1 1 106 106 ASN ND2 N 15 113.014 0.004 . 1 . . . . . . . . 4955 1 1378 . 1 1 106 106 ASN HD21 H 1 7.547 0.004 . 1 . . . . . . . . 4955 1 1379 . 1 1 106 106 ASN HD22 H 1 6.861 0.002 . 1 . . . . . . . . 4955 1 stop_ save_