data_4528 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4528 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal receiver domain of NtrC (phosphorylated) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-05 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date 2000-06-16 _Entry.Original_release_date 2000-06-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 D. Kern . . . 4528 2 B. Volkman . F. . 4528 3 P. Luginbuhl . . . 4528 4 M. Nohaile . J. . 4528 5 S. Kustu . . . 4528 6 D. Wemmer . E. . 4528 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4528 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 750 4528 '13C chemical shifts' 363 4528 '15N chemical shifts' 113 4528 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-06-16 1999-11-05 original author . 4528 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4527 'phosphorylated form' 4528 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4528 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20085967 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of a Transiently Phosphorylated "Switch" in Bacterial Signal Transduction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 402 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 894 _Citation.Page_last 898 _Citation.Year 1999 _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 D. Kern . . . 4528 1 2 B. Volkman . F. . 4528 1 3 P. Luginbuhl . . . 4528 1 4 M. Nohaile . J. . 4528 1 5 S. Kustu . . . 4528 1 6 D. Wemmer . E. . 4528 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'RECEIVER DOMAIN' 4528 1 PHOSPHORYLATION 4528 1 'SIGNAL TRANSDUCTION' 4528 1 'CONFORMATIONAL REARRANGEMENT' 4528 1 'TWO-COMPONENT SYSTEM' 4528 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4528 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7827089 _Citation.Full_citation . _Citation.Title 'Three-dimensional solution structure of the N-terminal receiver domain of NTRC.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 34 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 1413 _Citation.Page_last 1424 _Citation.Year 1995 _Citation.Details ; NTRC is a transcriptional enhancer binding protein whose N-terminal domain is a member of the family of receiver domains of two-component regulatory systems. Using 3D and 4D NMR spectroscopy, we have completed the 1H, 15N, and 13C assignments and determined the solution structure of the N-terminal receiver domain of the NTRC protein. Determination of the three-dimensional structure was carried out with the program X-PLOR (Briinger, 1992) using a total of 915 NMR-derived distance and dihedral angle restraints. The resultant family of structures has an average root mean square deviation of 0.81 A from the average structure for the backbone atoms involved in well-defined secondary structure. The structure is comprised of five alpha-helices and a five-stranded parallel beta-sheet, in a (beta/alpha)5 topology. Comparison of the solution structure of the NTRC receiver domain with the crystal structures of the homologous protein CheY in both the Mg(2+)-free and Mg(2+)-bound forms [Stock, A.M., Mottonen, J. M., Stock, J. B., & Schutt, C. E. (1989) Nature 337, 745-749; Volz, K., & Matsumura, P. (1991) J. Biol. Chem. 296, 15511-15519; Stock, A. M., Martinez-Hackert, E., Rasmussen, B. F., West, A. H., Stock, J. B., Ringe, D., & Petsko, G. A. (1993) Biochemistry 32, 13375-13380; Bellsolell, L., Prieto, J., Serrano, L., & Coll, M. (1994) J. Mol. Biol. 238, 489-495] reveals a very similar fold, with the only significant difference occurring in the positioning of helix 4 relative to the rest of the protein. Examination of the conformation of consensus residues of the receiver domain superfamily [Volz, K. (1993) Biochemistry 32, 11741-11753] in the structures of the NTRC receiver domain and CheY establishes the structural importance of residues whose side chains are involved in hydrogen bonding or hydrophobic core interactions. The importance of some nonconsensus residues which may be conserved for their ability to fulfill helix capping roles is also discussed. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'B. F.' Volkman B. F. . 4528 2 2 'M. J.' Nohaile M. J. . 4528 2 3 'N. K.' Amy N. K. . 4528 2 4 S. Kustu S. . . 4528 2 5 'D. E.' Wemmer D. E. . 4528 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_P-NtrCr _Assembly.Sf_category assembly _Assembly.Sf_framecode system_P-NtrCr _Assembly.Entry_ID 4528 _Assembly.ID 1 _Assembly.Name 'NITROGEN REGULATION PROTEIN C' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4528 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 P-NtrCr 1 $P-NtrCr . . . native . . . . . 4528 1 2 PO4 2 $PO4 . . . native . . . . . 4528 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 phosphoester single . 2 . 2 PO4 1 1 P . 1 . 1 ASP 54 54 OG . . . . . . . . . . 4528 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'NITROGEN REGULATION PROTEIN C' system 4528 1 P-NtrCr abbreviation 4528 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_P-NtrCr _Entity.Sf_category entity _Entity.Sf_framecode P-NtrCr _Entity.Entry_ID 4528 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'NITROGEN REGULATION PROTEIN' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQRGIVWVVDDDSSIRWVLE RALAGAGLTCTTFENGNEVL AALASKTPDVLLSDIRMPGM DGLALLKQIKQRHPMLPVII MTAHSDLDAAVSAYQQGAFD YLPKPFDIDEAVALVERAIS HYQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25124 . Receiver_Domain_of_NtrC . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 2 no BMRB 25125 . Receiver_Domain_of_NtrC . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 3 no BMRB 4527 . "Nitrogen regulatory protein C N-terminal receiver domain" . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 4 no PDB 1DC7 . 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' . . . . . 99.19 124 100.00 100.00 1.46e-83 . . . . 4528 1 5 no PDB 1DC8 . 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' . . . . . 99.19 124 99.19 99.19 1.38e-82 . . . . 4528 1 6 no PDB 1J56 . "Minimized Average Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structure Incorporating Active Site Contac" . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 7 no PDB 1KRW . "Solution Structure And Backbone Dynamics Of Beryllofluoride- Activated Ntrc Receiver Domain" . . . . . 99.19 124 100.00 100.00 1.44e-83 . . . . 4528 1 8 no PDB 1KRX . "Solution Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structures Incorporating Active Site Contacts" . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 9 no PDB 1NTR . "Solution Structure Of The N-Terminal Receiver Domain Of Ntrc" . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 10 no PDB 2MSK . "Solution Structure And Chemical Shift Assignments For Bef3 Activated Receiver Domain Of Nitrogen Regulatory Protein C (ntrc) At" . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 11 no PDB 2MSL . "Solution Structure And Chemical Shift Assignments For The Apo Form Of The Receiver Domain Of Nitrogen Regulatory Protein C (ntr" . . . . . 100.00 124 100.00 100.00 1.93e-84 . . . . 4528 1 12 no DBJ BAB38213 . "response regulator for gln GlnG [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 13 no DBJ BAE77441 . "fused DNA-binding response regulator in two-component regulatory system with GlnL, nitrogen regulator I (NRI) [Escherichia coli" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 14 no DBJ BAG79675 . "two-component regulator protein [Escherichia coli SE11]" . . . . . 100.00 469 98.39 98.39 1.42e-78 . . . . 4528 1 15 no DBJ BAI27885 . "fused DNA-binding response regulator GlnG in two-component regulatory system with GlnL: response regulator/sigma 54 interaction" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 16 no DBJ BAI33008 . "fused DNA-binding response regulator GlnG in two-component regulatory system with GlnL: response regulator/sigma 54 interaction" . . . . . 100.00 469 98.39 98.39 1.42e-78 . . . . 4528 1 17 no EMBL CAA28808 . "unnamed protein product [Escherichia coli K-12]" . . . . . 100.00 468 98.39 98.39 1.18e-78 . . . . 4528 1 18 no EMBL CAA59425 . "nitrogen regulatory protein C [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 469 100.00 100.00 2.76e-80 . . . . 4528 1 19 no EMBL CAD03095 . "Two-component system, response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 469 99.19 99.19 2.31e-79 . . . . 4528 1 20 no EMBL CAP78325 . "Nitrogen regulation protein NR(I) [Escherichia coli LF82]" . . . . . 100.00 469 98.39 98.39 1.72e-78 . . . . 4528 1 21 no EMBL CAQ34219 . "NtrC transcriptional dual regulator, subunit of NtrC-Phosphorylated transcriptional dual regulator [Escherichia coli BL21(DE3)]" . . . . . 100.00 469 98.39 98.39 1.42e-78 . . . . 4528 1 22 no GB AAB03002 . "CG Site No. 702 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 23 no GB AAC76865 . "fused DNA-binding response regulator in two-component regulatory system with GlnL: response regulator/sigma54 interaction prote" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 24 no GB AAG59057 . "response regulator for gln (sensor glnL) (nitrogen regulator I, NRI) [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 469 98.39 98.39 9.96e-79 . . . . 4528 1 25 no GB AAL22844 . "EBP family response regulator in two-component regulatory system with GlnL [Salmonella enterica subsp. enterica serovar Typhimu" . . . . . 100.00 469 100.00 100.00 2.56e-80 . . . . 4528 1 26 no GB AAN45373 . "sensor glnL response regulator (nitrogen regulator I, NRI) [Shigella flexneri 2a str. 301]" . . . . . 100.00 469 98.39 98.39 1.40e-78 . . . . 4528 1 27 no PIR AC0950 . "Two-component system, response regulator STY3876 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 469 99.19 99.19 2.31e-79 . . . . 4528 1 28 no PIR E86074 . "hypothetical protein glnG [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 100.00 469 98.39 98.39 9.96e-79 . . . . 4528 1 29 no REF NP_312817 . "nitrogen regulation protein NR(I) [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 30 no REF NP_418304 . "fused DNA-binding response regulator in two-component regulatory system with GlnL: response regulator/sigma54 interaction prote" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 31 no REF NP_458044 . "two-component system response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 469 99.19 99.19 2.31e-79 . . . . 4528 1 32 no REF NP_462885 . "nitrogen regulation protein NR(I) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 469 100.00 100.00 2.56e-80 . . . . 4528 1 33 no REF NP_709666 . "nitrogen regulation protein NR(I) [Shigella flexneri 2a str. 301]" . . . . . 100.00 469 98.39 98.39 1.40e-78 . . . . 4528 1 34 no SP P0AFB8 . "RecName: Full=Nitrogen regulation protein NR(I)" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 35 no SP P0AFB9 . "RecName: Full=Nitrogen regulation protein NR(I)" . . . . . 100.00 469 98.39 98.39 1.30e-78 . . . . 4528 1 36 no SP P41789 . "RecName: Full=Nitrogen regulation protein NR(I)" . . . . . 100.00 469 100.00 100.00 2.56e-80 . . . . 4528 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'NITROGEN REGULATION PROTEIN' common 4528 1 P-NtrCr abbreviation 4528 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 . 4528 1 2 . GLN . 4528 1 3 . ARG . 4528 1 4 . GLY . 4528 1 5 . ILE . 4528 1 6 . VAL . 4528 1 7 . TRP . 4528 1 8 . VAL . 4528 1 9 . VAL . 4528 1 10 . ASP . 4528 1 11 . ASP . 4528 1 12 . ASP . 4528 1 13 . SER . 4528 1 14 . SER . 4528 1 15 . ILE . 4528 1 16 . ARG . 4528 1 17 . TRP . 4528 1 18 . VAL . 4528 1 19 . LEU . 4528 1 20 . GLU . 4528 1 21 . ARG . 4528 1 22 . ALA . 4528 1 23 . LEU . 4528 1 24 . ALA . 4528 1 25 . GLY . 4528 1 26 . ALA . 4528 1 27 . GLY . 4528 1 28 . LEU . 4528 1 29 . THR . 4528 1 30 . CYS . 4528 1 31 . THR . 4528 1 32 . THR . 4528 1 33 . PHE . 4528 1 34 . GLU . 4528 1 35 . ASN . 4528 1 36 . GLY . 4528 1 37 . ASN . 4528 1 38 . GLU . 4528 1 39 . VAL . 4528 1 40 . LEU . 4528 1 41 . ALA . 4528 1 42 . ALA . 4528 1 43 . LEU . 4528 1 44 . ALA . 4528 1 45 . SER . 4528 1 46 . LYS . 4528 1 47 . THR . 4528 1 48 . PRO . 4528 1 49 . ASP . 4528 1 50 . VAL . 4528 1 51 . LEU . 4528 1 52 . LEU . 4528 1 53 . SER . 4528 1 54 . ASP . 4528 1 55 . ILE . 4528 1 56 . ARG . 4528 1 57 . MET . 4528 1 58 . PRO . 4528 1 59 . GLY . 4528 1 60 . MET . 4528 1 61 . ASP . 4528 1 62 . GLY . 4528 1 63 . LEU . 4528 1 64 . ALA . 4528 1 65 . LEU . 4528 1 66 . LEU . 4528 1 67 . LYS . 4528 1 68 . GLN . 4528 1 69 . ILE . 4528 1 70 . LYS . 4528 1 71 . GLN . 4528 1 72 . ARG . 4528 1 73 . HIS . 4528 1 74 . PRO . 4528 1 75 . MET . 4528 1 76 . LEU . 4528 1 77 . PRO . 4528 1 78 . VAL . 4528 1 79 . ILE . 4528 1 80 . ILE . 4528 1 81 . MET . 4528 1 82 . THR . 4528 1 83 . ALA . 4528 1 84 . HIS . 4528 1 85 . SER . 4528 1 86 . ASP . 4528 1 87 . LEU . 4528 1 88 . ASP . 4528 1 89 . ALA . 4528 1 90 . ALA . 4528 1 91 . VAL . 4528 1 92 . SER . 4528 1 93 . ALA . 4528 1 94 . TYR . 4528 1 95 . GLN . 4528 1 96 . GLN . 4528 1 97 . GLY . 4528 1 98 . ALA . 4528 1 99 . PHE . 4528 1 100 . ASP . 4528 1 101 . TYR . 4528 1 102 . LEU . 4528 1 103 . PRO . 4528 1 104 . LYS . 4528 1 105 . PRO . 4528 1 106 . PHE . 4528 1 107 . ASP . 4528 1 108 . ILE . 4528 1 109 . ASP . 4528 1 110 . GLU . 4528 1 111 . ALA . 4528 1 112 . VAL . 4528 1 113 . ALA . 4528 1 114 . LEU . 4528 1 115 . VAL . 4528 1 116 . GLU . 4528 1 117 . ARG . 4528 1 118 . ALA . 4528 1 119 . ILE . 4528 1 120 . SER . 4528 1 121 . HIS . 4528 1 122 . TYR . 4528 1 123 . GLN . 4528 1 124 . GLU . 4528 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 4528 1 . GLN 2 2 4528 1 . ARG 3 3 4528 1 . GLY 4 4 4528 1 . ILE 5 5 4528 1 . VAL 6 6 4528 1 . TRP 7 7 4528 1 . VAL 8 8 4528 1 . VAL 9 9 4528 1 . ASP 10 10 4528 1 . ASP 11 11 4528 1 . ASP 12 12 4528 1 . SER 13 13 4528 1 . SER 14 14 4528 1 . ILE 15 15 4528 1 . ARG 16 16 4528 1 . TRP 17 17 4528 1 . VAL 18 18 4528 1 . LEU 19 19 4528 1 . GLU 20 20 4528 1 . ARG 21 21 4528 1 . ALA 22 22 4528 1 . LEU 23 23 4528 1 . ALA 24 24 4528 1 . GLY 25 25 4528 1 . ALA 26 26 4528 1 . GLY 27 27 4528 1 . LEU 28 28 4528 1 . THR 29 29 4528 1 . CYS 30 30 4528 1 . THR 31 31 4528 1 . THR 32 32 4528 1 . PHE 33 33 4528 1 . GLU 34 34 4528 1 . ASN 35 35 4528 1 . GLY 36 36 4528 1 . ASN 37 37 4528 1 . GLU 38 38 4528 1 . VAL 39 39 4528 1 . LEU 40 40 4528 1 . ALA 41 41 4528 1 . ALA 42 42 4528 1 . LEU 43 43 4528 1 . ALA 44 44 4528 1 . SER 45 45 4528 1 . LYS 46 46 4528 1 . THR 47 47 4528 1 . PRO 48 48 4528 1 . ASP 49 49 4528 1 . VAL 50 50 4528 1 . LEU 51 51 4528 1 . LEU 52 52 4528 1 . SER 53 53 4528 1 . ASP 54 54 4528 1 . ILE 55 55 4528 1 . ARG 56 56 4528 1 . MET 57 57 4528 1 . PRO 58 58 4528 1 . GLY 59 59 4528 1 . MET 60 60 4528 1 . ASP 61 61 4528 1 . GLY 62 62 4528 1 . LEU 63 63 4528 1 . ALA 64 64 4528 1 . LEU 65 65 4528 1 . LEU 66 66 4528 1 . LYS 67 67 4528 1 . GLN 68 68 4528 1 . ILE 69 69 4528 1 . LYS 70 70 4528 1 . GLN 71 71 4528 1 . ARG 72 72 4528 1 . HIS 73 73 4528 1 . PRO 74 74 4528 1 . MET 75 75 4528 1 . LEU 76 76 4528 1 . PRO 77 77 4528 1 . VAL 78 78 4528 1 . ILE 79 79 4528 1 . ILE 80 80 4528 1 . MET 81 81 4528 1 . THR 82 82 4528 1 . ALA 83 83 4528 1 . HIS 84 84 4528 1 . SER 85 85 4528 1 . ASP 86 86 4528 1 . LEU 87 87 4528 1 . ASP 88 88 4528 1 . ALA 89 89 4528 1 . ALA 90 90 4528 1 . VAL 91 91 4528 1 . SER 92 92 4528 1 . ALA 93 93 4528 1 . TYR 94 94 4528 1 . GLN 95 95 4528 1 . GLN 96 96 4528 1 . GLY 97 97 4528 1 . ALA 98 98 4528 1 . PHE 99 99 4528 1 . ASP 100 100 4528 1 . TYR 101 101 4528 1 . LEU 102 102 4528 1 . PRO 103 103 4528 1 . LYS 104 104 4528 1 . PRO 105 105 4528 1 . PHE 106 106 4528 1 . ASP 107 107 4528 1 . ILE 108 108 4528 1 . ASP 109 109 4528 1 . GLU 110 110 4528 1 . ALA 111 111 4528 1 . VAL 112 112 4528 1 . ALA 113 113 4528 1 . LEU 114 114 4528 1 . VAL 115 115 4528 1 . GLU 116 116 4528 1 . ARG 117 117 4528 1 . ALA 118 118 4528 1 . ILE 119 119 4528 1 . SER 120 120 4528 1 . HIS 121 121 4528 1 . TYR 122 122 4528 1 . GLN 123 123 4528 1 . GLU 124 124 4528 1 stop_ save_ save_PO4 _Entity.Sf_category entity _Entity.Sf_framecode PO4 _Entity.Entry_ID 4528 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PO4 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PO4 _Entity.Nonpolymer_comp_label $chem_comp_PO4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PO4 . 4528 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4528 _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 $P-NtrCr . 602 organism . 'Salmonella typhimurium' 'Salmonella typhimurium' . . Bacteria . Salmonella typhimurium . . . . . . . . . . . . . . . . . . . . . 4528 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 4528 _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 $P-NtrCr . 'recombinant technology' 'Escherichia coli' Bacteria . . Escherichia coli BL21 . . . . . . . . . . . . . . . . . . . . . . 4528 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PO4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PO4 _Chem_comp.Entry_ID 4528 _Chem_comp.ID PO4 _Chem_comp.Provenance . _Chem_comp.Name 'PHOSPHATE ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PO4 _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 IPS _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PO4 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge -3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'O4 P' _Chem_comp.Formula_weight 94.971 _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 1IXG _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 Fri Jul 15 11:47:14 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [O-]P([O-])([O-])=O SMILES ACDLabs 10.04 4528 PO4 [O-][P]([O-])([O-])=O SMILES_CANONICAL CACTVS 3.341 4528 PO4 [O-][P]([O-])([O-])=O SMILES CACTVS 3.341 4528 PO4 [O-]P(=O)([O-])[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4528 PO4 [O-]P(=O)([O-])[O-] SMILES 'OpenEye OEToolkits' 1.5.0 4528 PO4 InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 InChI InChI 1.03 4528 PO4 NBIIXXVUZAFLBC-UHFFFAOYSA-K InChIKey InChI 1.03 4528 PO4 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 phosphate 'SYSTEMATIC NAME' ACDLabs 10.04 4528 PO4 phosphate 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4528 PO4 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 P . P . . P . . N 0 . . . . no no . . . . 29.995 . 23.516 . 13.249 . 0.000 0.000 0.000 1 . 4528 PO4 O1 . O1 . . O . . N 0 . . . . no no . . . . 31.092 . 22.988 . 14.164 . 0.000 -1.288 -0.911 2 . 4528 PO4 O2 . O2 . . O . . N -1 . . . . no no . . . . 30.404 . 24.896 . 12.647 . 0.000 1.288 -0.911 3 . 4528 PO4 O3 . O3 . . O . . N -1 . . . . no no . . . . 29.646 . 22.518 . 12.126 . -1.288 0.000 0.911 4 . 4528 PO4 O4 . O4 . . O . . N -1 . . . . no no . . . . 28.727 . 23.744 . 14.161 . 1.288 0.000 0.911 5 . 4528 PO4 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 . DOUB P O1 no N 1 . 4528 PO4 2 . SING P O2 no N 2 . 4528 PO4 3 . SING P O3 no N 3 . 4528 PO4 4 . SING P O4 no N 4 . 4528 PO4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4528 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NITROGEN REGULATION PROTEIN' [U-15N] . . 1 $P-NtrCr . . 0.3 . . mM . . . . 4528 1 2 'Na phosphate' . . . . . . . 200 . . mM . . . . 4528 1 3 MgCl2 . . . . . . . 50 . . mM . . . . 4528 1 4 Carbamoylphosphate . . . . . . . 200 . . mM . . . . 4528 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4528 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NITROGEN REGULATION PROTEIN' '[U-15N; U-13C]' . . 1 $P-NtrCr . . 0.3 . . mM . . . . 4528 2 2 'Na phosphate' . . . . . . . 200 . . mM . . . . 4528 2 3 MgCl2 . . . . . . . 50 . . mM . . . . 4528 2 4 Carbamoylphosphate . . . . . . . 200 . . mM . . . . 4528 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4528 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.75 0.3 n/a 4528 1 temperature 298 1 K 4528 1 'ionic strength' 375 125 mM 4528 1 pressure 1 . atm 4528 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4528 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'PETER GUENTERT' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4528 1 'DATA ANALYSIS' 4528 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4528 _Software.ID 2 _Software.Name FELIX _Software.Version 95.0 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID PROCESSING 4528 2 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4528 _Software.ID 3 _Software.Name XWINNMR _Software.Version 1.5 _Software.Details BRUKER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID COLLECTION 4528 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4528 _Software.ID 4 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details MUMENTHALER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'DATA ANALYSIS' 4528 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4528 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4528 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 750 . . . 4528 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 4528 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-SEPARATED_NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4528 1 2 '3D 13C-SEPARATED_NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4528 1 3 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4528 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4528 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-SEPARATED_NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4528 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-SEPARATED_NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4528 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # 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 4528 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4528 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4528 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4528 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4528 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4528 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN CA C 13 55.6 . . 1 . . . . . . . . 4528 1 2 . 1 1 2 2 GLN HA H 1 4.52 . . 1 . . . . . . . . 4528 1 3 . 1 1 2 2 GLN CG C 13 33.9 . . 1 . . . . . . . . 4528 1 4 . 1 1 2 2 GLN HG2 H 1 2.38 . . 2 . . . . . . . . 4528 1 5 . 1 1 2 2 GLN HG3 H 1 2.36 . . 2 . . . . . . . . 4528 1 6 . 1 1 3 3 ARG N N 15 121.9 . . 1 . . . . . . . . 4528 1 7 . 1 1 3 3 ARG H H 1 8.59 . . 1 . . . . . . . . 4528 1 8 . 1 1 3 3 ARG CA C 13 56.1 . . 1 . . . . . . . . 4528 1 9 . 1 1 3 3 ARG HA H 1 4.45 . . 1 . . . . . . . . 4528 1 10 . 1 1 3 3 ARG CB C 13 31.4 . . 1 . . . . . . . . 4528 1 11 . 1 1 3 3 ARG HB2 H 1 1.89 . . 2 . . . . . . . . 4528 1 12 . 1 1 3 3 ARG HB3 H 1 1.78 . . 2 . . . . . . . . 4528 1 13 . 1 1 3 3 ARG CG C 13 27.4 . . 1 . . . . . . . . 4528 1 14 . 1 1 3 3 ARG HG2 H 1 1.71 . . 2 . . . . . . . . 4528 1 15 . 1 1 3 3 ARG HG3 H 1 1.65 . . 2 . . . . . . . . 4528 1 16 . 1 1 3 3 ARG CD C 13 43.2 . . 1 . . . . . . . . 4528 1 17 . 1 1 3 3 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4528 1 18 . 1 1 3 3 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4528 1 19 . 1 1 4 4 GLY N N 15 108.6 . . 1 . . . . . . . . 4528 1 20 . 1 1 4 4 GLY H H 1 8.24 . . 1 . . . . . . . . 4528 1 21 . 1 1 4 4 GLY CA C 13 45.4 . . 1 . . . . . . . . 4528 1 22 . 1 1 4 4 GLY HA3 H 1 3.89 . . 2 . . . . . . . . 4528 1 23 . 1 1 4 4 GLY HA2 H 1 4.03 . . 2 . . . . . . . . 4528 1 24 . 1 1 5 5 ILE N N 15 122.7 . . 1 . . . . . . . . 4528 1 25 . 1 1 5 5 ILE H H 1 9.69 . . 1 . . . . . . . . 4528 1 26 . 1 1 5 5 ILE CA C 13 60.7 . . 1 . . . . . . . . 4528 1 27 . 1 1 5 5 ILE HA H 1 4.77 . . 1 . . . . . . . . 4528 1 28 . 1 1 5 5 ILE CB C 13 39.8 . . 1 . . . . . . . . 4528 1 29 . 1 1 5 5 ILE HB H 1 1.65 . . 1 . . . . . . . . 4528 1 30 . 1 1 5 5 ILE HG21 H 1 0.97 . . 1 . . . . . . . . 4528 1 31 . 1 1 5 5 ILE HG22 H 1 0.97 . . 1 . . . . . . . . 4528 1 32 . 1 1 5 5 ILE HG23 H 1 0.97 . . 1 . . . . . . . . 4528 1 33 . 1 1 5 5 ILE CG2 C 13 18.5 . . 1 . . . . . . . . 4528 1 34 . 1 1 5 5 ILE CG1 C 13 27.4 . . 1 . . . . . . . . 4528 1 35 . 1 1 5 5 ILE HG12 H 1 1.09 . . 1 . . . . . . . . 4528 1 36 . 1 1 5 5 ILE HG13 H 1 1.09 . . 1 . . . . . . . . 4528 1 37 . 1 1 5 5 ILE HD11 H 1 0.98 . . 1 . . . . . . . . 4528 1 38 . 1 1 5 5 ILE HD12 H 1 0.98 . . 1 . . . . . . . . 4528 1 39 . 1 1 5 5 ILE HD13 H 1 0.98 . . 1 . . . . . . . . 4528 1 40 . 1 1 5 5 ILE CD1 C 13 13.5 . . 1 . . . . . . . . 4528 1 41 . 1 1 6 6 VAL N N 15 127.2 . . 1 . . . . . . . . 4528 1 42 . 1 1 6 6 VAL H H 1 9.23 . . 1 . . . . . . . . 4528 1 43 . 1 1 6 6 VAL CA C 13 59.1 . . 1 . . . . . . . . 4528 1 44 . 1 1 6 6 VAL HA H 1 4.98 . . 1 . . . . . . . . 4528 1 45 . 1 1 6 6 VAL CB C 13 34.6 . . 1 . . . . . . . . 4528 1 46 . 1 1 6 6 VAL HB H 1 1.90 . . 1 . . . . . . . . 4528 1 47 . 1 1 6 6 VAL HG11 H 1 0.93 . . 2 . . . . . . . . 4528 1 48 . 1 1 6 6 VAL HG12 H 1 0.93 . . 2 . . . . . . . . 4528 1 49 . 1 1 6 6 VAL HG13 H 1 0.93 . . 2 . . . . . . . . 4528 1 50 . 1 1 6 6 VAL HG21 H 1 0.87 . . 2 . . . . . . . . 4528 1 51 . 1 1 6 6 VAL HG22 H 1 0.87 . . 2 . . . . . . . . 4528 1 52 . 1 1 6 6 VAL HG23 H 1 0.87 . . 2 . . . . . . . . 4528 1 53 . 1 1 6 6 VAL CG1 C 13 21.3 . . 1 . . . . . . . . 4528 1 54 . 1 1 6 6 VAL CG2 C 13 21.3 . . 1 . . . . . . . . 4528 1 55 . 1 1 7 7 TRP N N 15 127.5 . . 1 . . . . . . . . 4528 1 56 . 1 1 7 7 TRP H H 1 8.63 . . 1 . . . . . . . . 4528 1 57 . 1 1 7 7 TRP CA C 13 52.8 . . 1 . . . . . . . . 4528 1 58 . 1 1 7 7 TRP HA H 1 6.52 . . 1 . . . . . . . . 4528 1 59 . 1 1 7 7 TRP CB C 13 33.3 . . 1 . . . . . . . . 4528 1 60 . 1 1 7 7 TRP HB2 H 1 3.20 . . 2 . . . . . . . . 4528 1 61 . 1 1 7 7 TRP HB3 H 1 3.21 . . 2 . . . . . . . . 4528 1 62 . 1 1 7 7 TRP CD1 C 13 123.4 . . 1 . . . . . . . . 4528 1 63 . 1 1 7 7 TRP CE3 C 13 119.8 . . 1 . . . . . . . . 4528 1 64 . 1 1 7 7 TRP NE1 N 15 127.5 . . 1 . . . . . . . . 4528 1 65 . 1 1 7 7 TRP HD1 H 1 7.27 . . 1 . . . . . . . . 4528 1 66 . 1 1 7 7 TRP HE3 H 1 6.97 . . 1 . . . . . . . . 4528 1 67 . 1 1 7 7 TRP CZ3 C 13 121.9 . . 1 . . . . . . . . 4528 1 68 . 1 1 7 7 TRP CZ2 C 13 113.5 . . 1 . . . . . . . . 4528 1 69 . 1 1 7 7 TRP HE1 H 1 10.28 . . 1 . . . . . . . . 4528 1 70 . 1 1 7 7 TRP HZ3 H 1 6.91 . . 1 . . . . . . . . 4528 1 71 . 1 1 7 7 TRP CH2 C 13 126.1 . . 1 . . . . . . . . 4528 1 72 . 1 1 7 7 TRP HZ2 H 1 7.24 . . 1 . . . . . . . . 4528 1 73 . 1 1 7 7 TRP HH2 H 1 7.01 . . 1 . . . . . . . . 4528 1 74 . 1 1 8 8 VAL N N 15 122.5 . . 1 . . . . . . . . 4528 1 75 . 1 1 8 8 VAL H H 1 8.76 . . 1 . . . . . . . . 4528 1 76 . 1 1 8 8 VAL CA C 13 60.5 . . 1 . . . . . . . . 4528 1 77 . 1 1 8 8 VAL HA H 1 5.18 . . 1 . . . . . . . . 4528 1 78 . 1 1 8 8 VAL CB C 13 35.9 . . 1 . . . . . . . . 4528 1 79 . 1 1 8 8 VAL HB H 1 1.85 . . 1 . . . . . . . . 4528 1 80 . 1 1 8 8 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4528 1 81 . 1 1 8 8 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4528 1 82 . 1 1 8 8 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4528 1 83 . 1 1 8 8 VAL CG1 C 13 21.7 . . 1 . . . . . . . . 4528 1 84 . 1 1 9 9 VAL N N 15 126.5 . . 1 . . . . . . . . 4528 1 85 . 1 1 9 9 VAL H H 1 9.19 . . 1 . . . . . . . . 4528 1 86 . 1 1 9 9 VAL CA C 13 58.4 . . 1 . . . . . . . . 4528 1 87 . 1 1 9 9 VAL HA H 1 5.25 . . 1 . . . . . . . . 4528 1 88 . 1 1 9 9 VAL CB C 13 33.1 . . 1 . . . . . . . . 4528 1 89 . 1 1 9 9 VAL HB H 1 2.19 . . 1 . . . . . . . . 4528 1 90 . 1 1 9 9 VAL HG11 H 1 1.06 . . 2 . . . . . . . . 4528 1 91 . 1 1 9 9 VAL HG12 H 1 1.06 . . 2 . . . . . . . . 4528 1 92 . 1 1 9 9 VAL HG13 H 1 1.06 . . 2 . . . . . . . . 4528 1 93 . 1 1 9 9 VAL HG21 H 1 0.74 . . 2 . . . . . . . . 4528 1 94 . 1 1 9 9 VAL HG22 H 1 0.74 . . 2 . . . . . . . . 4528 1 95 . 1 1 9 9 VAL HG23 H 1 0.74 . . 2 . . . . . . . . 4528 1 96 . 1 1 9 9 VAL CG1 C 13 20.3 . . 1 . . . . . . . . 4528 1 97 . 1 1 9 9 VAL CG2 C 13 21.5 . . 1 . . . . . . . . 4528 1 98 . 1 1 10 10 ASP N N 15 125.2 . . 1 . . . . . . . . 4528 1 99 . 1 1 10 10 ASP H H 1 8.09 . . 1 . . . . . . . . 4528 1 100 . 1 1 10 10 ASP CA C 13 55.4 . . 1 . . . . . . . . 4528 1 101 . 1 1 10 10 ASP HA H 1 4.51 . . 1 . . . . . . . . 4528 1 102 . 1 1 10 10 ASP CB C 13 44.2 . . 1 . . . . . . . . 4528 1 103 . 1 1 10 10 ASP HB2 H 1 2.56 . . 2 . . . . . . . . 4528 1 104 . 1 1 10 10 ASP HB3 H 1 2.45 . . 2 . . . . . . . . 4528 1 105 . 1 1 11 11 ASP N N 15 122.2 . . 1 . . . . . . . . 4528 1 106 . 1 1 11 11 ASP H H 1 9.07 . . 1 . . . . . . . . 4528 1 107 . 1 1 11 11 ASP CA C 13 55.4 . . 1 . . . . . . . . 4528 1 108 . 1 1 11 11 ASP HA H 1 4.69 . . 1 . . . . . . . . 4528 1 109 . 1 1 12 12 ASP N N 15 124.8 . . 1 . . . . . . . . 4528 1 110 . 1 1 12 12 ASP H H 1 10.26 . . 1 . . . . . . . . 4528 1 111 . 1 1 12 12 ASP CA C 13 53.1 . . 1 . . . . . . . . 4528 1 112 . 1 1 12 12 ASP HA H 1 4.87 . . 1 . . . . . . . . 4528 1 113 . 1 1 12 12 ASP CB C 13 41.3 . . 1 . . . . . . . . 4528 1 114 . 1 1 12 12 ASP HB2 H 1 3.08 . . 2 . . . . . . . . 4528 1 115 . 1 1 12 12 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 4528 1 116 . 1 1 13 13 SER N N 15 123.9 . . 1 . . . . . . . . 4528 1 117 . 1 1 13 13 SER H H 1 9.17 . . 1 . . . . . . . . 4528 1 118 . 1 1 13 13 SER CA C 13 61.4 . . 1 . . . . . . . . 4528 1 119 . 1 1 13 13 SER HA H 1 3.78 . . 1 . . . . . . . . 4528 1 120 . 1 1 13 13 SER CB C 13 62.7 . . 1 . . . . . . . . 4528 1 121 . 1 1 13 13 SER HB2 H 1 3.98 . . 2 . . . . . . . . 4528 1 122 . 1 1 13 13 SER HB3 H 1 3.88 . . 2 . . . . . . . . 4528 1 123 . 1 1 14 14 SER N N 15 118.8 . . 1 . . . . . . . . 4528 1 124 . 1 1 14 14 SER H H 1 8.56 . . 1 . . . . . . . . 4528 1 125 . 1 1 14 14 SER CA C 13 61.7 . . 1 . . . . . . . . 4528 1 126 . 1 1 14 14 SER HA H 1 4.35 . . 1 . . . . . . . . 4528 1 127 . 1 1 14 14 SER CB C 13 62.6 . . 1 . . . . . . . . 4528 1 128 . 1 1 14 14 SER HB2 H 1 4.04 . . 1 . . . . . . . . 4528 1 129 . 1 1 14 14 SER HB3 H 1 4.04 . . 1 . . . . . . . . 4528 1 130 . 1 1 15 15 ILE N N 15 122.7 . . 1 . . . . . . . . 4528 1 131 . 1 1 15 15 ILE H H 1 7.08 . . 1 . . . . . . . . 4528 1 132 . 1 1 15 15 ILE CA C 13 60.7 . . 1 . . . . . . . . 4528 1 133 . 1 1 15 15 ILE HA H 1 4.07 . . 1 . . . . . . . . 4528 1 134 . 1 1 15 15 ILE CB C 13 36.0 . . 1 . . . . . . . . 4528 1 135 . 1 1 15 15 ILE HB H 1 2.17 . . 1 . . . . . . . . 4528 1 136 . 1 1 15 15 ILE HG21 H 1 0.99 . . 1 . . . . . . . . 4528 1 137 . 1 1 15 15 ILE HG22 H 1 0.99 . . 1 . . . . . . . . 4528 1 138 . 1 1 15 15 ILE HG23 H 1 0.99 . . 1 . . . . . . . . 4528 1 139 . 1 1 15 15 ILE CG2 C 13 17.9 . . 1 . . . . . . . . 4528 1 140 . 1 1 15 15 ILE CG1 C 13 27.4 . . 1 . . . . . . . . 4528 1 141 . 1 1 15 15 ILE HG12 H 1 1.55 . . 2 . . . . . . . . 4528 1 142 . 1 1 15 15 ILE HG13 H 1 1.32 . . 2 . . . . . . . . 4528 1 143 . 1 1 15 15 ILE HD11 H 1 0.71 . . 1 . . . . . . . . 4528 1 144 . 1 1 15 15 ILE HD12 H 1 0.71 . . 1 . . . . . . . . 4528 1 145 . 1 1 15 15 ILE HD13 H 1 0.71 . . 1 . . . . . . . . 4528 1 146 . 1 1 15 15 ILE CD1 C 13 9.1 . . 1 . . . . . . . . 4528 1 147 . 1 1 16 16 ARG N N 15 117.0 . . 1 . . . . . . . . 4528 1 148 . 1 1 16 16 ARG H H 1 7.45 . . 1 . . . . . . . . 4528 1 149 . 1 1 16 16 ARG CA C 13 61.8 . . 1 . . . . . . . . 4528 1 150 . 1 1 16 16 ARG HA H 1 3.77 . . 1 . . . . . . . . 4528 1 151 . 1 1 16 16 ARG CB C 13 30.4 . . 1 . . . . . . . . 4528 1 152 . 1 1 16 16 ARG HB2 H 1 2.16 . . 1 . . . . . . . . 4528 1 153 . 1 1 16 16 ARG HB3 H 1 2.16 . . 1 . . . . . . . . 4528 1 154 . 1 1 16 16 ARG CG C 13 29.0 . . 1 . . . . . . . . 4528 1 155 . 1 1 16 16 ARG HG2 H 1 2.12 . . 1 . . . . . . . . 4528 1 156 . 1 1 16 16 ARG HG3 H 1 2.12 . . 1 . . . . . . . . 4528 1 157 . 1 1 17 17 TRP N N 15 117.0 . . 1 . . . . . . . . 4528 1 158 . 1 1 17 17 TRP H H 1 8.03 . . 1 . . . . . . . . 4528 1 159 . 1 1 17 17 TRP CA C 13 60.6 . . 1 . . . . . . . . 4528 1 160 . 1 1 17 17 TRP HA H 1 4.53 . . 1 . . . . . . . . 4528 1 161 . 1 1 17 17 TRP CB C 13 29.5 . . 1 . . . . . . . . 4528 1 162 . 1 1 17 17 TRP HB2 H 1 3.52 . . 2 . . . . . . . . 4528 1 163 . 1 1 17 17 TRP HB3 H 1 3.46 . . 2 . . . . . . . . 4528 1 164 . 1 1 17 17 TRP CD1 C 13 127.3 . . 1 . . . . . . . . 4528 1 165 . 1 1 17 17 TRP CE3 C 13 121.2 . . 1 . . . . . . . . 4528 1 166 . 1 1 17 17 TRP NE1 N 15 129.2 . . 1 . . . . . . . . 4528 1 167 . 1 1 17 17 TRP HD1 H 1 7.35 . . 1 . . . . . . . . 4528 1 168 . 1 1 17 17 TRP HE3 H 1 7.66 . . 1 . . . . . . . . 4528 1 169 . 1 1 17 17 TRP CZ3 C 13 121.4 . . 1 . . . . . . . . 4528 1 170 . 1 1 17 17 TRP CZ2 C 13 114.3 . . 1 . . . . . . . . 4528 1 171 . 1 1 17 17 TRP HE1 H 1 10.21 . . 1 . . . . . . . . 4528 1 172 . 1 1 17 17 TRP HZ3 H 1 7.15 . . 1 . . . . . . . . 4528 1 173 . 1 1 17 17 TRP CH2 C 13 124.3 . . 1 . . . . . . . . 4528 1 174 . 1 1 17 17 TRP HZ2 H 1 7.49 . . 1 . . . . . . . . 4528 1 175 . 1 1 17 17 TRP HH2 H 1 7.22 . . 1 . . . . . . . . 4528 1 176 . 1 1 18 18 VAL N N 15 116.9 . . 1 . . . . . . . . 4528 1 177 . 1 1 18 18 VAL H H 1 8.18 . . 1 . . . . . . . . 4528 1 178 . 1 1 18 18 VAL CA C 13 66.0 . . 1 . . . . . . . . 4528 1 179 . 1 1 18 18 VAL HA H 1 3.68 . . 1 . . . . . . . . 4528 1 180 . 1 1 18 18 VAL CB C 13 32.0 . . 1 . . . . . . . . 4528 1 181 . 1 1 18 18 VAL HB H 1 2.30 . . 1 . . . . . . . . 4528 1 182 . 1 1 18 18 VAL HG11 H 1 1.25 . . 2 . . . . . . . . 4528 1 183 . 1 1 18 18 VAL HG12 H 1 1.25 . . 2 . . . . . . . . 4528 1 184 . 1 1 18 18 VAL HG13 H 1 1.25 . . 2 . . . . . . . . 4528 1 185 . 1 1 18 18 VAL HG21 H 1 1.17 . . 2 . . . . . . . . 4528 1 186 . 1 1 18 18 VAL HG22 H 1 1.17 . . 2 . . . . . . . . 4528 1 187 . 1 1 18 18 VAL HG23 H 1 1.17 . . 2 . . . . . . . . 4528 1 188 . 1 1 18 18 VAL CG1 C 13 22.5 . . 1 . . . . . . . . 4528 1 189 . 1 1 18 18 VAL CG2 C 13 21.2 . . 1 . . . . . . . . 4528 1 190 . 1 1 19 19 LEU N N 15 119.4 . . 1 . . . . . . . . 4528 1 191 . 1 1 19 19 LEU H H 1 8.14 . . 1 . . . . . . . . 4528 1 192 . 1 1 19 19 LEU CA C 13 57.8 . . 1 . . . . . . . . 4528 1 193 . 1 1 19 19 LEU HA H 1 4.14 . . 1 . . . . . . . . 4528 1 194 . 1 1 19 19 LEU CB C 13 41.7 . . 1 . . . . . . . . 4528 1 195 . 1 1 19 19 LEU HB2 H 1 2.13 . . 2 . . . . . . . . 4528 1 196 . 1 1 19 19 LEU HB3 H 1 1.23 . . 2 . . . . . . . . 4528 1 197 . 1 1 19 19 LEU CG C 13 27.9 . . 1 . . . . . . . . 4528 1 198 . 1 1 19 19 LEU HG H 1 1.88 . . 1 . . . . . . . . 4528 1 199 . 1 1 19 19 LEU HD11 H 1 0.90 . . 2 . . . . . . . . 4528 1 200 . 1 1 19 19 LEU HD12 H 1 0.90 . . 2 . . . . . . . . 4528 1 201 . 1 1 19 19 LEU HD13 H 1 0.90 . . 2 . . . . . . . . 4528 1 202 . 1 1 19 19 LEU HD21 H 1 0.71 . . 2 . . . . . . . . 4528 1 203 . 1 1 19 19 LEU HD22 H 1 0.71 . . 2 . . . . . . . . 4528 1 204 . 1 1 19 19 LEU HD23 H 1 0.71 . . 2 . . . . . . . . 4528 1 205 . 1 1 19 19 LEU CD1 C 13 27.3 . . 1 . . . . . . . . 4528 1 206 . 1 1 19 19 LEU CD2 C 13 22.0 . . 1 . . . . . . . . 4528 1 207 . 1 1 20 20 GLU N N 15 120.3 . . 1 . . . . . . . . 4528 1 208 . 1 1 20 20 GLU H H 1 8.51 . . 1 . . . . . . . . 4528 1 209 . 1 1 20 20 GLU CA C 13 60.7 . . 1 . . . . . . . . 4528 1 210 . 1 1 20 20 GLU HA H 1 4.08 . . 1 . . . . . . . . 4528 1 211 . 1 1 20 20 GLU CB C 13 29.0 . . 1 . . . . . . . . 4528 1 212 . 1 1 20 20 GLU HB2 H 1 2.12 . . 1 . . . . . . . . 4528 1 213 . 1 1 20 20 GLU HB3 H 1 2.12 . . 1 . . . . . . . . 4528 1 214 . 1 1 20 20 GLU CG C 13 36.0 . . 1 . . . . . . . . 4528 1 215 . 1 1 20 20 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 4528 1 216 . 1 1 20 20 GLU HG3 H 1 2.22 . . 1 . . . . . . . . 4528 1 217 . 1 1 21 21 ARG N N 15 116.1 . . 1 . . . . . . . . 4528 1 218 . 1 1 21 21 ARG H H 1 7.67 . . 1 . . . . . . . . 4528 1 219 . 1 1 21 21 ARG CA C 13 58.6 . . 1 . . . . . . . . 4528 1 220 . 1 1 21 21 ARG HA H 1 3.96 . . 1 . . . . . . . . 4528 1 221 . 1 1 21 21 ARG CB C 13 30.0 . . 1 . . . . . . . . 4528 1 222 . 1 1 21 21 ARG HB2 H 1 1.69 . . 2 . . . . . . . . 4528 1 223 . 1 1 21 21 ARG HB3 H 1 1.52 . . 2 . . . . . . . . 4528 1 224 . 1 1 21 21 ARG CG C 13 26.5 . . 1 . . . . . . . . 4528 1 225 . 1 1 21 21 ARG HG2 H 1 1.33 . . 1 . . . . . . . . 4528 1 226 . 1 1 21 21 ARG HG3 H 1 1.33 . . 1 . . . . . . . . 4528 1 227 . 1 1 21 21 ARG CD C 13 43.0 . . 1 . . . . . . . . 4528 1 228 . 1 1 21 21 ARG HD2 H 1 2.74 . . 1 . . . . . . . . 4528 1 229 . 1 1 21 21 ARG HD3 H 1 2.74 . . 1 . . . . . . . . 4528 1 230 . 1 1 22 22 ALA CA C 13 54.8 . . 1 . . . . . . . . 4528 1 231 . 1 1 22 22 ALA HA H 1 4.17 . . 1 . . . . . . . . 4528 1 232 . 1 1 22 22 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 4528 1 233 . 1 1 22 22 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 4528 1 234 . 1 1 22 22 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 4528 1 235 . 1 1 22 22 ALA CB C 13 19.4 . . 1 . . . . . . . . 4528 1 236 . 1 1 23 23 LEU N N 15 118.4 . . 1 . . . . . . . . 4528 1 237 . 1 1 23 23 LEU H H 1 8.96 . . 1 . . . . . . . . 4528 1 238 . 1 1 23 23 LEU CA C 13 57.9 . . 1 . . . . . . . . 4528 1 239 . 1 1 23 23 LEU HA H 1 4.07 . . 1 . . . . . . . . 4528 1 240 . 1 1 23 23 LEU CB C 13 39.9 . . 1 . . . . . . . . 4528 1 241 . 1 1 23 23 LEU HB2 H 1 2.01 . . 2 . . . . . . . . 4528 1 242 . 1 1 23 23 LEU HB3 H 1 1.19 . . 2 . . . . . . . . 4528 1 243 . 1 1 23 23 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4528 1 244 . 1 1 23 23 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4528 1 245 . 1 1 23 23 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4528 1 246 . 1 1 23 23 LEU HD21 H 1 0.87 . . 2 . . . . . . . . 4528 1 247 . 1 1 23 23 LEU HD22 H 1 0.87 . . 2 . . . . . . . . 4528 1 248 . 1 1 23 23 LEU HD23 H 1 0.87 . . 2 . . . . . . . . 4528 1 249 . 1 1 23 23 LEU CD1 C 13 26.9 . . 1 . . . . . . . . 4528 1 250 . 1 1 23 23 LEU CD2 C 13 24.5 . . 1 . . . . . . . . 4528 1 251 . 1 1 24 24 ALA N N 15 122.2 . . 1 . . . . . . . . 4528 1 252 . 1 1 24 24 ALA H H 1 8.36 . . 1 . . . . . . . . 4528 1 253 . 1 1 24 24 ALA CA C 13 54.9 . . 1 . . . . . . . . 4528 1 254 . 1 1 24 24 ALA HA H 1 4.74 . . 1 . . . . . . . . 4528 1 255 . 1 1 24 24 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 4528 1 256 . 1 1 24 24 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 4528 1 257 . 1 1 24 24 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 4528 1 258 . 1 1 24 24 ALA CB C 13 17.8 . . 1 . . . . . . . . 4528 1 259 . 1 1 25 25 GLY N N 15 107.1 . . 1 . . . . . . . . 4528 1 260 . 1 1 25 25 GLY H H 1 8.01 . . 1 . . . . . . . . 4528 1 261 . 1 1 25 25 GLY CA C 13 46.6 . . 1 . . . . . . . . 4528 1 262 . 1 1 25 25 GLY HA3 H 1 3.93 . . 2 . . . . . . . . 4528 1 263 . 1 1 25 25 GLY HA2 H 1 3.97 . . 2 . . . . . . . . 4528 1 264 . 1 1 26 26 ALA N N 15 121.8 . . 1 . . . . . . . . 4528 1 265 . 1 1 26 26 ALA H H 1 7.39 . . 1 . . . . . . . . 4528 1 266 . 1 1 26 26 ALA CA C 13 51.6 . . 1 . . . . . . . . 4528 1 267 . 1 1 26 26 ALA HA H 1 4.58 . . 1 . . . . . . . . 4528 1 268 . 1 1 26 26 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 4528 1 269 . 1 1 26 26 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 4528 1 270 . 1 1 26 26 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 4528 1 271 . 1 1 26 26 ALA CB C 13 18.9 . . 1 . . . . . . . . 4528 1 272 . 1 1 27 27 GLY N N 15 106.3 . . 1 . . . . . . . . 4528 1 273 . 1 1 27 27 GLY H H 1 7.97 . . 1 . . . . . . . . 4528 1 274 . 1 1 27 27 GLY CA C 13 45.5 . . 1 . . . . . . . . 4528 1 275 . 1 1 27 27 GLY HA3 H 1 3.82 . . 2 . . . . . . . . 4528 1 276 . 1 1 27 27 GLY HA2 H 1 4.34 . . 2 . . . . . . . . 4528 1 277 . 1 1 28 28 LEU N N 15 120.1 . . 1 . . . . . . . . 4528 1 278 . 1 1 28 28 LEU H H 1 7.72 . . 1 . . . . . . . . 4528 1 279 . 1 1 28 28 LEU CA C 13 53.8 . . 1 . . . . . . . . 4528 1 280 . 1 1 28 28 LEU HA H 1 4.65 . . 1 . . . . . . . . 4528 1 281 . 1 1 28 28 LEU CB C 13 42.7 . . 1 . . . . . . . . 4528 1 282 . 1 1 28 28 LEU HB2 H 1 1.50 . . 2 . . . . . . . . 4528 1 283 . 1 1 28 28 LEU HB3 H 1 1.23 . . 2 . . . . . . . . 4528 1 284 . 1 1 28 28 LEU CG C 13 28.0 . . 1 . . . . . . . . 4528 1 285 . 1 1 28 28 LEU HG H 1 1.52 . . 1 . . . . . . . . 4528 1 286 . 1 1 28 28 LEU HD11 H 1 0.80 . . 2 . . . . . . . . 4528 1 287 . 1 1 28 28 LEU HD12 H 1 0.80 . . 2 . . . . . . . . 4528 1 288 . 1 1 28 28 LEU HD13 H 1 0.80 . . 2 . . . . . . . . 4528 1 289 . 1 1 28 28 LEU HD21 H 1 0.72 . . 2 . . . . . . . . 4528 1 290 . 1 1 28 28 LEU HD22 H 1 0.72 . . 2 . . . . . . . . 4528 1 291 . 1 1 28 28 LEU HD23 H 1 0.72 . . 2 . . . . . . . . 4528 1 292 . 1 1 28 28 LEU CD1 C 13 26.1 . . 1 . . . . . . . . 4528 1 293 . 1 1 28 28 LEU CD2 C 13 23.6 . . 1 . . . . . . . . 4528 1 294 . 1 1 29 29 THR N N 15 118.3 . . 1 . . . . . . . . 4528 1 295 . 1 1 29 29 THR H H 1 8.71 . . 1 . . . . . . . . 4528 1 296 . 1 1 29 29 THR CA C 13 62.6 . . 1 . . . . . . . . 4528 1 297 . 1 1 29 29 THR HA H 1 4.41 . . 1 . . . . . . . . 4528 1 298 . 1 1 29 29 THR CB C 13 69.5 . . 1 . . . . . . . . 4528 1 299 . 1 1 29 29 THR HB H 1 4.21 . . 1 . . . . . . . . 4528 1 300 . 1 1 29 29 THR HG21 H 1 1.33 . . 1 . . . . . . . . 4528 1 301 . 1 1 29 29 THR HG22 H 1 1.33 . . 1 . . . . . . . . 4528 1 302 . 1 1 29 29 THR HG23 H 1 1.33 . . 1 . . . . . . . . 4528 1 303 . 1 1 29 29 THR CG2 C 13 21.8 . . 1 . . . . . . . . 4528 1 304 . 1 1 30 30 CYS N N 15 128.7 . . 1 . . . . . . . . 4528 1 305 . 1 1 30 30 CYS H H 1 9.19 . . 1 . . . . . . . . 4528 1 306 . 1 1 30 30 CYS CA C 13 56.5 . . 1 . . . . . . . . 4528 1 307 . 1 1 30 30 CYS HA H 1 6.06 . . 1 . . . . . . . . 4528 1 308 . 1 1 30 30 CYS CB C 13 29.7 . . 1 . . . . . . . . 4528 1 309 . 1 1 30 30 CYS HB2 H 1 2.88 . . 2 . . . . . . . . 4528 1 310 . 1 1 30 30 CYS HB3 H 1 2.49 . . 2 . . . . . . . . 4528 1 311 . 1 1 30 30 CYS HG H 1 1.38 . . 1 . . . . . . . . 4528 1 312 . 1 1 31 31 THR N N 15 126.5 . . 1 . . . . . . . . 4528 1 313 . 1 1 31 31 THR H H 1 8.57 . . 1 . . . . . . . . 4528 1 314 . 1 1 31 31 THR CA C 13 62.0 . . 1 . . . . . . . . 4528 1 315 . 1 1 31 31 THR HA H 1 4.51 . . 1 . . . . . . . . 4528 1 316 . 1 1 31 31 THR CB C 13 70.6 . . 1 . . . . . . . . 4528 1 317 . 1 1 31 31 THR HB H 1 3.45 . . 1 . . . . . . . . 4528 1 318 . 1 1 31 31 THR HG21 H 1 0.50 . . 1 . . . . . . . . 4528 1 319 . 1 1 31 31 THR HG22 H 1 0.50 . . 1 . . . . . . . . 4528 1 320 . 1 1 31 31 THR HG23 H 1 0.50 . . 1 . . . . . . . . 4528 1 321 . 1 1 31 31 THR CG2 C 13 22.6 . . 1 . . . . . . . . 4528 1 322 . 1 1 32 32 THR N N 15 116.1 . . 1 . . . . . . . . 4528 1 323 . 1 1 32 32 THR H H 1 8.45 . . 1 . . . . . . . . 4528 1 324 . 1 1 32 32 THR CA C 13 59.2 . . 1 . . . . . . . . 4528 1 325 . 1 1 32 32 THR HA H 1 5.52 . . 1 . . . . . . . . 4528 1 326 . 1 1 32 32 THR CB C 13 71.2 . . 1 . . . . . . . . 4528 1 327 . 1 1 32 32 THR HB H 1 3.99 . . 1 . . . . . . . . 4528 1 328 . 1 1 32 32 THR HG21 H 1 1.20 . . 1 . . . . . . . . 4528 1 329 . 1 1 32 32 THR HG22 H 1 1.20 . . 1 . . . . . . . . 4528 1 330 . 1 1 32 32 THR HG23 H 1 1.20 . . 1 . . . . . . . . 4528 1 331 . 1 1 32 32 THR CG2 C 13 22.0 . . 1 . . . . . . . . 4528 1 332 . 1 1 33 33 PHE N N 15 117.5 . . 1 . . . . . . . . 4528 1 333 . 1 1 33 33 PHE H H 1 8.90 . . 1 . . . . . . . . 4528 1 334 . 1 1 33 33 PHE CA C 13 56.6 . . 1 . . . . . . . . 4528 1 335 . 1 1 33 33 PHE HA H 1 4.75 . . 1 . . . . . . . . 4528 1 336 . 1 1 33 33 PHE CB C 13 43.3 . . 1 . . . . . . . . 4528 1 337 . 1 1 33 33 PHE HB2 H 1 3.21 . . 2 . . . . . . . . 4528 1 338 . 1 1 33 33 PHE HB3 H 1 2.53 . . 2 . . . . . . . . 4528 1 339 . 1 1 33 33 PHE HD1 H 1 6.92 . . 1 . . . . . . . . 4528 1 340 . 1 1 33 33 PHE HD2 H 1 6.92 . . 1 . . . . . . . . 4528 1 341 . 1 1 33 33 PHE HE1 H 1 6.37 . . 1 . . . . . . . . 4528 1 342 . 1 1 33 33 PHE HE2 H 1 6.37 . . 1 . . . . . . . . 4528 1 343 . 1 1 33 33 PHE CD1 C 13 131.0 . . 1 . . . . . . . . 4528 1 344 . 1 1 33 33 PHE CE1 C 13 130.9 . . 1 . . . . . . . . 4528 1 345 . 1 1 34 34 GLU N N 15 118.3 . . 1 . . . . . . . . 4528 1 346 . 1 1 34 34 GLU H H 1 9.20 . . 1 . . . . . . . . 4528 1 347 . 1 1 34 34 GLU CA C 13 56.7 . . 1 . . . . . . . . 4528 1 348 . 1 1 34 34 GLU HA H 1 4.50 . . 1 . . . . . . . . 4528 1 349 . 1 1 34 34 GLU CB C 13 31.9 . . 1 . . . . . . . . 4528 1 350 . 1 1 34 34 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 4528 1 351 . 1 1 34 34 GLU HB3 H 1 2.07 . . 2 . . . . . . . . 4528 1 352 . 1 1 34 34 GLU CG C 13 36.6 . . 1 . . . . . . . . 4528 1 353 . 1 1 34 34 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 4528 1 354 . 1 1 34 34 GLU HG3 H 1 2.22 . . 2 . . . . . . . . 4528 1 355 . 1 1 35 35 ASN N N 15 108.2 . . 1 . . . . . . . . 4528 1 356 . 1 1 35 35 ASN H H 1 7.35 . . 1 . . . . . . . . 4528 1 357 . 1 1 35 35 ASN CA C 13 52.4 . . 1 . . . . . . . . 4528 1 358 . 1 1 35 35 ASN HA H 1 5.04 . . 1 . . . . . . . . 4528 1 359 . 1 1 35 35 ASN CB C 13 40.8 . . 1 . . . . . . . . 4528 1 360 . 1 1 35 35 ASN HB2 H 1 3.09 . . 2 . . . . . . . . 4528 1 361 . 1 1 35 35 ASN ND2 N 15 116.5 . . 1 . . . . . . . . 4528 1 362 . 1 1 35 35 ASN HD21 H 1 7.12 . . 2 . . . . . . . . 4528 1 363 . 1 1 35 35 ASN HD22 H 1 7.83 . . 2 . . . . . . . . 4528 1 364 . 1 1 36 36 GLY N N 15 104.9 . . 1 . . . . . . . . 4528 1 365 . 1 1 36 36 GLY H H 1 9.52 . . 1 . . . . . . . . 4528 1 366 . 1 1 36 36 GLY CA C 13 47.6 . . 1 . . . . . . . . 4528 1 367 . 1 1 36 36 GLY HA3 H 1 3.73 . . 2 . . . . . . . . 4528 1 368 . 1 1 36 36 GLY HA2 H 1 3.80 . . 2 . . . . . . . . 4528 1 369 . 1 1 37 37 ASN N N 15 120.6 . . 1 . . . . . . . . 4528 1 370 . 1 1 37 37 ASN H H 1 8.53 . . 1 . . . . . . . . 4528 1 371 . 1 1 37 37 ASN CA C 13 56.9 . . 1 . . . . . . . . 4528 1 372 . 1 1 37 37 ASN HA H 1 4.42 . . 1 . . . . . . . . 4528 1 373 . 1 1 37 37 ASN CB C 13 37.7 . . 1 . . . . . . . . 4528 1 374 . 1 1 37 37 ASN HB2 H 1 2.91 . . 2 . . . . . . . . 4528 1 375 . 1 1 37 37 ASN HB3 H 1 2.79 . . 2 . . . . . . . . 4528 1 376 . 1 1 37 37 ASN ND2 N 15 112.0 . . 1 . . . . . . . . 4528 1 377 . 1 1 37 37 ASN HD21 H 1 6.92 . . 2 . . . . . . . . 4528 1 378 . 1 1 37 37 ASN HD22 H 1 7.77 . . 2 . . . . . . . . 4528 1 379 . 1 1 38 38 GLU N N 15 119.3 . . 1 . . . . . . . . 4528 1 380 . 1 1 38 38 GLU H H 1 8.21 . . 1 . . . . . . . . 4528 1 381 . 1 1 38 38 GLU CA C 13 58.9 . . 1 . . . . . . . . 4528 1 382 . 1 1 38 38 GLU HA H 1 4.13 . . 1 . . . . . . . . 4528 1 383 . 1 1 38 38 GLU CB C 13 30.7 . . 1 . . . . . . . . 4528 1 384 . 1 1 38 38 GLU HB2 H 1 2.36 . . 1 . . . . . . . . 4528 1 385 . 1 1 38 38 GLU HB3 H 1 2.36 . . 1 . . . . . . . . 4528 1 386 . 1 1 38 38 GLU CG C 13 36.5 . . 1 . . . . . . . . 4528 1 387 . 1 1 38 38 GLU HG2 H 1 2.68 . . 2 . . . . . . . . 4528 1 388 . 1 1 38 38 GLU HG3 H 1 2.42 . . 2 . . . . . . . . 4528 1 389 . 1 1 39 39 VAL N N 15 119.2 . . 1 . . . . . . . . 4528 1 390 . 1 1 39 39 VAL H H 1 6.94 . . 1 . . . . . . . . 4528 1 391 . 1 1 39 39 VAL CA C 13 65.3 . . 1 . . . . . . . . 4528 1 392 . 1 1 39 39 VAL HA H 1 2.65 . . 1 . . . . . . . . 4528 1 393 . 1 1 39 39 VAL CB C 13 31.1 . . 1 . . . . . . . . 4528 1 394 . 1 1 39 39 VAL HB H 1 2.10 . . 1 . . . . . . . . 4528 1 395 . 1 1 39 39 VAL HG11 H 1 0.94 . . 2 . . . . . . . . 4528 1 396 . 1 1 39 39 VAL HG12 H 1 0.94 . . 2 . . . . . . . . 4528 1 397 . 1 1 39 39 VAL HG13 H 1 0.94 . . 2 . . . . . . . . 4528 1 398 . 1 1 39 39 VAL HG21 H 1 0.54 . . 2 . . . . . . . . 4528 1 399 . 1 1 39 39 VAL HG22 H 1 0.54 . . 2 . . . . . . . . 4528 1 400 . 1 1 39 39 VAL HG23 H 1 0.54 . . 2 . . . . . . . . 4528 1 401 . 1 1 39 39 VAL CG1 C 13 21.4 . . 1 . . . . . . . . 4528 1 402 . 1 1 39 39 VAL CG2 C 13 23.1 . . 1 . . . . . . . . 4528 1 403 . 1 1 40 40 LEU N N 15 118.3 . . 1 . . . . . . . . 4528 1 404 . 1 1 40 40 LEU H H 1 7.84 . . 1 . . . . . . . . 4528 1 405 . 1 1 40 40 LEU CA C 13 58.1 . . 1 . . . . . . . . 4528 1 406 . 1 1 40 40 LEU HA H 1 4.00 . . 1 . . . . . . . . 4528 1 407 . 1 1 40 40 LEU CB C 13 40.9 . . 1 . . . . . . . . 4528 1 408 . 1 1 40 40 LEU HB2 H 1 1.82 . . 2 . . . . . . . . 4528 1 409 . 1 1 40 40 LEU HB3 H 1 1.55 . . 2 . . . . . . . . 4528 1 410 . 1 1 40 40 LEU CG C 13 26.9 . . 1 . . . . . . . . 4528 1 411 . 1 1 40 40 LEU HG H 1 1.74 . . 1 . . . . . . . . 4528 1 412 . 1 1 40 40 LEU HD11 H 1 0.89 . . 2 . . . . . . . . 4528 1 413 . 1 1 40 40 LEU HD12 H 1 0.89 . . 2 . . . . . . . . 4528 1 414 . 1 1 40 40 LEU HD13 H 1 0.89 . . 2 . . . . . . . . 4528 1 415 . 1 1 40 40 LEU HD21 H 1 0.82 . . 2 . . . . . . . . 4528 1 416 . 1 1 40 40 LEU HD22 H 1 0.82 . . 2 . . . . . . . . 4528 1 417 . 1 1 40 40 LEU HD23 H 1 0.82 . . 2 . . . . . . . . 4528 1 418 . 1 1 40 40 LEU CD1 C 13 25.8 . . 1 . . . . . . . . 4528 1 419 . 1 1 40 40 LEU CD2 C 13 22.9 . . 1 . . . . . . . . 4528 1 420 . 1 1 41 41 ALA N N 15 120.1 . . 1 . . . . . . . . 4528 1 421 . 1 1 41 41 ALA H H 1 7.78 . . 1 . . . . . . . . 4528 1 422 . 1 1 41 41 ALA CA C 13 54.9 . . 1 . . . . . . . . 4528 1 423 . 1 1 41 41 ALA HA H 1 4.23 . . 1 . . . . . . . . 4528 1 424 . 1 1 41 41 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4528 1 425 . 1 1 41 41 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4528 1 426 . 1 1 41 41 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4528 1 427 . 1 1 41 41 ALA CB C 13 17.8 . . 1 . . . . . . . . 4528 1 428 . 1 1 42 42 ALA N N 15 122.7 . . 1 . . . . . . . . 4528 1 429 . 1 1 42 42 ALA H H 1 7.64 . . 1 . . . . . . . . 4528 1 430 . 1 1 42 42 ALA CA C 13 55.1 . . 1 . . . . . . . . 4528 1 431 . 1 1 42 42 ALA HA H 1 4.29 . . 1 . . . . . . . . 4528 1 432 . 1 1 42 42 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4528 1 433 . 1 1 42 42 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4528 1 434 . 1 1 42 42 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4528 1 435 . 1 1 42 42 ALA CB C 13 19.7 . . 1 . . . . . . . . 4528 1 436 . 1 1 43 43 LEU N N 15 119.4 . . 1 . . . . . . . . 4528 1 437 . 1 1 43 43 LEU H H 1 8.40 . . 1 . . . . . . . . 4528 1 438 . 1 1 43 43 LEU CA C 13 55.4 . . 1 . . . . . . . . 4528 1 439 . 1 1 43 43 LEU HA H 1 5.34 . . 1 . . . . . . . . 4528 1 440 . 1 1 43 43 LEU CB C 13 42.9 . . 1 . . . . . . . . 4528 1 441 . 1 1 43 43 LEU HB2 H 1 2.01 . . 2 . . . . . . . . 4528 1 442 . 1 1 43 43 LEU HB3 H 1 1.77 . . 2 . . . . . . . . 4528 1 443 . 1 1 43 43 LEU CG C 13 26.9 . . 1 . . . . . . . . 4528 1 444 . 1 1 43 43 LEU HG H 1 2.19 . . 1 . . . . . . . . 4528 1 445 . 1 1 43 43 LEU HD11 H 1 0.89 . . 2 . . . . . . . . 4528 1 446 . 1 1 43 43 LEU HD12 H 1 0.89 . . 2 . . . . . . . . 4528 1 447 . 1 1 43 43 LEU HD13 H 1 0.89 . . 2 . . . . . . . . 4528 1 448 . 1 1 43 43 LEU HD21 H 1 0.76 . . 2 . . . . . . . . 4528 1 449 . 1 1 43 43 LEU HD22 H 1 0.76 . . 2 . . . . . . . . 4528 1 450 . 1 1 43 43 LEU HD23 H 1 0.76 . . 2 . . . . . . . . 4528 1 451 . 1 1 43 43 LEU CD1 C 13 26.1 . . 1 . . . . . . . . 4528 1 452 . 1 1 43 43 LEU CD2 C 13 24.9 . . 1 . . . . . . . . 4528 1 453 . 1 1 44 44 ALA N N 15 119.0 . . 1 . . . . . . . . 4528 1 454 . 1 1 44 44 ALA H H 1 7.38 . . 1 . . . . . . . . 4528 1 455 . 1 1 44 44 ALA CA C 13 54.4 . . 1 . . . . . . . . 4528 1 456 . 1 1 44 44 ALA HA H 1 4.31 . . 1 . . . . . . . . 4528 1 457 . 1 1 44 44 ALA HB1 H 1 1.63 . . 1 . . . . . . . . 4528 1 458 . 1 1 44 44 ALA HB2 H 1 1.63 . . 1 . . . . . . . . 4528 1 459 . 1 1 44 44 ALA HB3 H 1 1.63 . . 1 . . . . . . . . 4528 1 460 . 1 1 44 44 ALA CB C 13 18.7 . . 1 . . . . . . . . 4528 1 461 . 1 1 45 45 SER N N 15 108.4 . . 1 . . . . . . . . 4528 1 462 . 1 1 45 45 SER H H 1 7.84 . . 1 . . . . . . . . 4528 1 463 . 1 1 45 45 SER CA C 13 58.8 . . 1 . . . . . . . . 4528 1 464 . 1 1 45 45 SER HA H 1 4.82 . . 1 . . . . . . . . 4528 1 465 . 1 1 45 45 SER CB C 13 65.5 . . 1 . . . . . . . . 4528 1 466 . 1 1 45 45 SER HB2 H 1 4.05 . . 2 . . . . . . . . 4528 1 467 . 1 1 45 45 SER HB3 H 1 3.95 . . 2 . . . . . . . . 4528 1 468 . 1 1 46 46 LYS N N 15 123.1 . . 1 . . . . . . . . 4528 1 469 . 1 1 46 46 LYS H H 1 8.17 . . 1 . . . . . . . . 4528 1 470 . 1 1 46 46 LYS CA C 13 55.7 . . 1 . . . . . . . . 4528 1 471 . 1 1 46 46 LYS HA H 1 4.68 . . 1 . . . . . . . . 4528 1 472 . 1 1 46 46 LYS CB C 13 36.5 . . 1 . . . . . . . . 4528 1 473 . 1 1 46 46 LYS HB2 H 1 2.09 . . 2 . . . . . . . . 4528 1 474 . 1 1 46 46 LYS HB3 H 1 1.99 . . 2 . . . . . . . . 4528 1 475 . 1 1 46 46 LYS CG C 13 24.8 . . 1 . . . . . . . . 4528 1 476 . 1 1 46 46 LYS HG2 H 1 1.59 . . 2 . . . . . . . . 4528 1 477 . 1 1 46 46 LYS HG3 H 1 1.56 . . 2 . . . . . . . . 4528 1 478 . 1 1 46 46 LYS CD C 13 29.3 . . 1 . . . . . . . . 4528 1 479 . 1 1 46 46 LYS HD2 H 1 1.90 . . 1 . . . . . . . . 4528 1 480 . 1 1 46 46 LYS HD3 H 1 1.90 . . 1 . . . . . . . . 4528 1 481 . 1 1 46 46 LYS CE C 13 42.2 . . 1 . . . . . . . . 4528 1 482 . 1 1 46 46 LYS HE2 H 1 3.11 . . 1 . . . . . . . . 4528 1 483 . 1 1 46 46 LYS HE3 H 1 3.11 . . 1 . . . . . . . . 4528 1 484 . 1 1 47 47 THR N N 15 111.7 . . 1 . . . . . . . . 4528 1 485 . 1 1 47 47 THR H H 1 7.86 . . 1 . . . . . . . . 4528 1 486 . 1 1 47 47 THR CA C 13 57.9 . . 1 . . . . . . . . 4528 1 487 . 1 1 47 47 THR HA H 1 4.36 . . 1 . . . . . . . . 4528 1 488 . 1 1 47 47 THR CB C 13 70.7 . . 1 . . . . . . . . 4528 1 489 . 1 1 47 47 THR HB H 1 3.69 . . 1 . . . . . . . . 4528 1 490 . 1 1 47 47 THR HG21 H 1 0.84 . . 1 . . . . . . . . 4528 1 491 . 1 1 47 47 THR HG22 H 1 0.84 . . 1 . . . . . . . . 4528 1 492 . 1 1 47 47 THR HG23 H 1 0.84 . . 1 . . . . . . . . 4528 1 493 . 1 1 47 47 THR CG2 C 13 21.4 . . 1 . . . . . . . . 4528 1 494 . 1 1 48 48 PRO CD C 13 47.9 . . 1 . . . . . . . . 4528 1 495 . 1 1 48 48 PRO CA C 13 61.1 . . 1 . . . . . . . . 4528 1 496 . 1 1 48 48 PRO HA H 1 4.01 . . 1 . . . . . . . . 4528 1 497 . 1 1 48 48 PRO CB C 13 30.5 . . 1 . . . . . . . . 4528 1 498 . 1 1 48 48 PRO HB2 H 1 -0.28 . . 2 . . . . . . . . 4528 1 499 . 1 1 48 48 PRO HB3 H 1 1.50 . . 2 . . . . . . . . 4528 1 500 . 1 1 48 48 PRO CG C 13 26.2 . . 1 . . . . . . . . 4528 1 501 . 1 1 48 48 PRO HG2 H 1 1.04 . . 2 . . . . . . . . 4528 1 502 . 1 1 48 48 PRO HG3 H 1 0.83 . . 2 . . . . . . . . 4528 1 503 . 1 1 48 48 PRO HD2 H 1 2.71 . . 2 . . . . . . . . 4528 1 504 . 1 1 48 48 PRO HD3 H 1 1.25 . . 2 . . . . . . . . 4528 1 505 . 1 1 49 49 ASP N N 15 114.9 . . 1 . . . . . . . . 4528 1 506 . 1 1 49 49 ASP H H 1 8.62 . . 1 . . . . . . . . 4528 1 507 . 1 1 49 49 ASP CA C 13 56.5 . . 1 . . . . . . . . 4528 1 508 . 1 1 49 49 ASP HA H 1 4.53 . . 1 . . . . . . . . 4528 1 509 . 1 1 49 49 ASP CB C 13 43.0 . . 1 . . . . . . . . 4528 1 510 . 1 1 49 49 ASP HB2 H 1 2.63 . . 1 . . . . . . . . 4528 1 511 . 1 1 49 49 ASP HB3 H 1 2.63 . . 1 . . . . . . . . 4528 1 512 . 1 1 50 50 VAL N N 15 111.5 . . 1 . . . . . . . . 4528 1 513 . 1 1 50 50 VAL H H 1 7.25 . . 1 . . . . . . . . 4528 1 514 . 1 1 50 50 VAL CA C 13 60.4 . . 1 . . . . . . . . 4528 1 515 . 1 1 50 50 VAL HA H 1 4.40 . . 1 . . . . . . . . 4528 1 516 . 1 1 50 50 VAL CB C 13 34.4 . . 1 . . . . . . . . 4528 1 517 . 1 1 50 50 VAL HB H 1 2.00 . . 1 . . . . . . . . 4528 1 518 . 1 1 50 50 VAL HG11 H 1 0.85 . . 2 . . . . . . . . 4528 1 519 . 1 1 50 50 VAL HG12 H 1 0.85 . . 2 . . . . . . . . 4528 1 520 . 1 1 50 50 VAL HG13 H 1 0.85 . . 2 . . . . . . . . 4528 1 521 . 1 1 50 50 VAL HG21 H 1 0.83 . . 2 . . . . . . . . 4528 1 522 . 1 1 50 50 VAL HG22 H 1 0.83 . . 2 . . . . . . . . 4528 1 523 . 1 1 50 50 VAL HG23 H 1 0.83 . . 2 . . . . . . . . 4528 1 524 . 1 1 50 50 VAL CG1 C 13 21.5 . . 1 . . . . . . . . 4528 1 525 . 1 1 50 50 VAL CG2 C 13 22.0 . . 1 . . . . . . . . 4528 1 526 . 1 1 51 51 LEU N N 15 127.6 . . 1 . . . . . . . . 4528 1 527 . 1 1 51 51 LEU H H 1 8.14 . . 1 . . . . . . . . 4528 1 528 . 1 1 51 51 LEU CA C 13 53.2 . . 1 . . . . . . . . 4528 1 529 . 1 1 51 51 LEU HA H 1 5.44 . . 1 . . . . . . . . 4528 1 530 . 1 1 51 51 LEU CB C 13 46.7 . . 1 . . . . . . . . 4528 1 531 . 1 1 51 51 LEU HB2 H 1 1.85 . . 2 . . . . . . . . 4528 1 532 . 1 1 51 51 LEU HB3 H 1 1.15 . . 2 . . . . . . . . 4528 1 533 . 1 1 51 51 LEU CG C 13 28.5 . . 1 . . . . . . . . 4528 1 534 . 1 1 51 51 LEU HG H 1 1.54 . . 1 . . . . . . . . 4528 1 535 . 1 1 51 51 LEU HD11 H 1 1.03 . . 2 . . . . . . . . 4528 1 536 . 1 1 51 51 LEU HD12 H 1 1.03 . . 2 . . . . . . . . 4528 1 537 . 1 1 51 51 LEU HD13 H 1 1.03 . . 2 . . . . . . . . 4528 1 538 . 1 1 51 51 LEU HD21 H 1 0.89 . . 2 . . . . . . . . 4528 1 539 . 1 1 51 51 LEU HD22 H 1 0.89 . . 2 . . . . . . . . 4528 1 540 . 1 1 51 51 LEU HD23 H 1 0.89 . . 2 . . . . . . . . 4528 1 541 . 1 1 51 51 LEU CD1 C 13 25.8 . . 1 . . . . . . . . 4528 1 542 . 1 1 51 51 LEU CD2 C 13 27.0 . . 1 . . . . . . . . 4528 1 543 . 1 1 52 52 LEU N N 15 128.9 . . 1 . . . . . . . . 4528 1 544 . 1 1 52 52 LEU H H 1 9.35 . . 1 . . . . . . . . 4528 1 545 . 1 1 52 52 LEU CA C 13 54.2 . . 1 . . . . . . . . 4528 1 546 . 1 1 52 52 LEU HA H 1 5.38 . . 1 . . . . . . . . 4528 1 547 . 1 1 52 52 LEU CB C 13 44.2 . . 1 . . . . . . . . 4528 1 548 . 1 1 52 52 LEU HB2 H 1 1.85 . . 2 . . . . . . . . 4528 1 549 . 1 1 52 52 LEU HB3 H 1 1.35 . . 2 . . . . . . . . 4528 1 550 . 1 1 52 52 LEU CG C 13 29.4 . . 1 . . . . . . . . 4528 1 551 . 1 1 52 52 LEU HG H 1 1.59 . . 1 . . . . . . . . 4528 1 552 . 1 1 52 52 LEU HD11 H 1 0.77 . . 2 . . . . . . . . 4528 1 553 . 1 1 52 52 LEU HD12 H 1 0.77 . . 2 . . . . . . . . 4528 1 554 . 1 1 52 52 LEU HD13 H 1 0.77 . . 2 . . . . . . . . 4528 1 555 . 1 1 52 52 LEU HD21 H 1 0.70 . . 2 . . . . . . . . 4528 1 556 . 1 1 52 52 LEU HD22 H 1 0.70 . . 2 . . . . . . . . 4528 1 557 . 1 1 52 52 LEU HD23 H 1 0.70 . . 2 . . . . . . . . 4528 1 558 . 1 1 52 52 LEU CD1 C 13 24.9 . . 1 . . . . . . . . 4528 1 559 . 1 1 52 52 LEU CD2 C 13 26.2 . . 1 . . . . . . . . 4528 1 560 . 1 1 53 53 SER N N 15 116.7 . . 1 . . . . . . . . 4528 1 561 . 1 1 53 53 SER H H 1 9.35 . . 1 . . . . . . . . 4528 1 562 . 1 1 53 53 SER CA C 13 56.4 . . 1 . . . . . . . . 4528 1 563 . 1 1 53 53 SER HA H 1 5.49 . . 1 . . . . . . . . 4528 1 564 . 1 1 53 53 SER CB C 13 66.0 . . 1 . . . . . . . . 4528 1 565 . 1 1 53 53 SER HB2 H 1 3.67 . . 2 . . . . . . . . 4528 1 566 . 1 1 53 53 SER HB3 H 1 3.16 . . 2 . . . . . . . . 4528 1 567 . 1 1 54 54 ASP N N 15 126.8 . . 1 . . . . . . . . 4528 1 568 . 1 1 54 54 ASP H H 1 8.35 . . 1 . . . . . . . . 4528 1 569 . 1 1 54 54 ASP CA C 13 52.6 . . 1 . . . . . . . . 4528 1 570 . 1 1 54 54 ASP HA H 1 5.91 . . 1 . . . . . . . . 4528 1 571 . 1 1 54 54 ASP CB C 13 43.9 . . 1 . . . . . . . . 4528 1 572 . 1 1 54 54 ASP HB2 H 1 3.23 . . 2 . . . . . . . . 4528 1 573 . 1 1 54 54 ASP HB3 H 1 4.22 . . 2 . . . . . . . . 4528 1 574 . 1 1 55 55 ILE N N 15 117.5 . . 1 . . . . . . . . 4528 1 575 . 1 1 55 55 ILE H H 1 8.08 . . 1 . . . . . . . . 4528 1 576 . 1 1 56 56 ARG N N 15 120.5 . . 1 . . . . . . . . 4528 1 577 . 1 1 56 56 ARG H H 1 10.05 . . 1 . . . . . . . . 4528 1 578 . 1 1 57 57 MET N N 15 130.2 . . 1 . . . . . . . . 4528 1 579 . 1 1 57 57 MET H H 1 7.63 . . 1 . . . . . . . . 4528 1 580 . 1 1 57 57 MET CA C 13 53.9 . . 1 . . . . . . . . 4528 1 581 . 1 1 57 57 MET HA H 1 4.82 . . 1 . . . . . . . . 4528 1 582 . 1 1 57 57 MET CG C 13 32.8 . . 1 . . . . . . . . 4528 1 583 . 1 1 57 57 MET HG2 H 1 2.83 . . 2 . . . . . . . . 4528 1 584 . 1 1 57 57 MET HG3 H 1 2.23 . . 2 . . . . . . . . 4528 1 585 . 1 1 58 58 PRO CD C 13 50.6 . . 1 . . . . . . . . 4528 1 586 . 1 1 58 58 PRO CA C 13 63.1 . . 1 . . . . . . . . 4528 1 587 . 1 1 58 58 PRO HA H 1 4.44 . . 1 . . . . . . . . 4528 1 588 . 1 1 58 58 PRO CB C 13 32.1 . . 1 . . . . . . . . 4528 1 589 . 1 1 58 58 PRO HB2 H 1 2.39 . . 2 . . . . . . . . 4528 1 590 . 1 1 58 58 PRO HB3 H 1 2.01 . . 2 . . . . . . . . 4528 1 591 . 1 1 58 58 PRO CG C 13 27.7 . . 1 . . . . . . . . 4528 1 592 . 1 1 58 58 PRO HG2 H 1 2.26 . . 2 . . . . . . . . 4528 1 593 . 1 1 58 58 PRO HG3 H 1 2.14 . . 2 . . . . . . . . 4528 1 594 . 1 1 58 58 PRO HD2 H 1 3.88 . . 2 . . . . . . . . 4528 1 595 . 1 1 58 58 PRO HD3 H 1 3.83 . . 2 . . . . . . . . 4528 1 596 . 1 1 59 59 GLY N N 15 112.8 . . 1 . . . . . . . . 4528 1 597 . 1 1 59 59 GLY H H 1 8.84 . . 1 . . . . . . . . 4528 1 598 . 1 1 59 59 GLY CA C 13 46.5 . . 1 . . . . . . . . 4528 1 599 . 1 1 59 59 GLY HA3 H 1 3.57 . . 2 . . . . . . . . 4528 1 600 . 1 1 59 59 GLY HA2 H 1 4.30 . . 2 . . . . . . . . 4528 1 601 . 1 1 60 60 MET N N 15 124.3 . . 1 . . . . . . . . 4528 1 602 . 1 1 60 60 MET H H 1 7.89 . . 1 . . . . . . . . 4528 1 603 . 1 1 60 60 MET CA C 13 56.1 . . 1 . . . . . . . . 4528 1 604 . 1 1 60 60 MET HA H 1 4.40 . . 1 . . . . . . . . 4528 1 605 . 1 1 60 60 MET CB C 13 35.0 . . 1 . . . . . . . . 4528 1 606 . 1 1 60 60 MET HB2 H 1 2.22 . . 2 . . . . . . . . 4528 1 607 . 1 1 60 60 MET HB3 H 1 1.81 . . 2 . . . . . . . . 4528 1 608 . 1 1 61 61 ASP N N 15 125.4 . . 1 . . . . . . . . 4528 1 609 . 1 1 61 61 ASP H H 1 8.54 . . 1 . . . . . . . . 4528 1 610 . 1 1 61 61 ASP CA C 13 53.5 . . 1 . . . . . . . . 4528 1 611 . 1 1 61 61 ASP HA H 1 4.94 . . 1 . . . . . . . . 4528 1 612 . 1 1 61 61 ASP CB C 13 42.3 . . 1 . . . . . . . . 4528 1 613 . 1 1 61 61 ASP HB2 H 1 3.42 . . 2 . . . . . . . . 4528 1 614 . 1 1 61 61 ASP HB3 H 1 2.86 . . 2 . . . . . . . . 4528 1 615 . 1 1 62 62 GLY N N 15 105.0 . . 1 . . . . . . . . 4528 1 616 . 1 1 62 62 GLY H H 1 10.34 . . 1 . . . . . . . . 4528 1 617 . 1 1 62 62 GLY CA C 13 46.7 . . 1 . . . . . . . . 4528 1 618 . 1 1 62 62 GLY HA3 H 1 3.81 . . 2 . . . . . . . . 4528 1 619 . 1 1 63 63 LEU N N 15 120.3 . . 1 . . . . . . . . 4528 1 620 . 1 1 63 63 LEU H H 1 8.19 . . 1 . . . . . . . . 4528 1 621 . 1 1 63 63 LEU CA C 13 57.2 . . 1 . . . . . . . . 4528 1 622 . 1 1 63 63 LEU HA H 1 4.37 . . 1 . . . . . . . . 4528 1 623 . 1 1 63 63 LEU CB C 13 40.0 . . 1 . . . . . . . . 4528 1 624 . 1 1 63 63 LEU HB2 H 1 1.52 . . 2 . . . . . . . . 4528 1 625 . 1 1 63 63 LEU HB3 H 1 2.11 . . 2 . . . . . . . . 4528 1 626 . 1 1 63 63 LEU CG C 13 27.7 . . 1 . . . . . . . . 4528 1 627 . 1 1 63 63 LEU HG H 1 1.71 . . 1 . . . . . . . . 4528 1 628 . 1 1 63 63 LEU HD11 H 1 1.05 . . 2 . . . . . . . . 4528 1 629 . 1 1 63 63 LEU HD12 H 1 1.05 . . 2 . . . . . . . . 4528 1 630 . 1 1 63 63 LEU HD13 H 1 1.05 . . 2 . . . . . . . . 4528 1 631 . 1 1 63 63 LEU HD21 H 1 0.87 . . 2 . . . . . . . . 4528 1 632 . 1 1 63 63 LEU HD22 H 1 0.87 . . 2 . . . . . . . . 4528 1 633 . 1 1 63 63 LEU HD23 H 1 0.87 . . 2 . . . . . . . . 4528 1 634 . 1 1 63 63 LEU CD1 C 13 25.3 . . 1 . . . . . . . . 4528 1 635 . 1 1 63 63 LEU CD2 C 13 24.1 . . 1 . . . . . . . . 4528 1 636 . 1 1 64 64 ALA N N 15 126.4 . . 1 . . . . . . . . 4528 1 637 . 1 1 64 64 ALA H H 1 8.40 . . 1 . . . . . . . . 4528 1 638 . 1 1 64 64 ALA CA C 13 55.1 . . 1 . . . . . . . . 4528 1 639 . 1 1 64 64 ALA HA H 1 4.17 . . 1 . . . . . . . . 4528 1 640 . 1 1 64 64 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 4528 1 641 . 1 1 64 64 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 4528 1 642 . 1 1 64 64 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 4528 1 643 . 1 1 64 64 ALA CB C 13 18.2 . . 1 . . . . . . . . 4528 1 644 . 1 1 65 65 LEU N N 15 120.1 . . 1 . . . . . . . . 4528 1 645 . 1 1 65 65 LEU H H 1 8.52 . . 1 . . . . . . . . 4528 1 646 . 1 1 66 66 LEU N N 15 120.8 . . 1 . . . . . . . . 4528 1 647 . 1 1 66 66 LEU H H 1 8.25 . . 1 . . . . . . . . 4528 1 648 . 1 1 66 66 LEU CA C 13 58.7 . . 1 . . . . . . . . 4528 1 649 . 1 1 66 66 LEU HA H 1 3.92 . . 1 . . . . . . . . 4528 1 650 . 1 1 67 67 LYS N N 15 117.0 . . 1 . . . . . . . . 4528 1 651 . 1 1 67 67 LYS H H 1 7.77 . . 1 . . . . . . . . 4528 1 652 . 1 1 67 67 LYS CA C 13 59.9 . . 1 . . . . . . . . 4528 1 653 . 1 1 67 67 LYS HA H 1 4.10 . . 1 . . . . . . . . 4528 1 654 . 1 1 67 67 LYS CB C 13 32.5 . . 1 . . . . . . . . 4528 1 655 . 1 1 67 67 LYS HB2 H 1 2.00 . . 2 . . . . . . . . 4528 1 656 . 1 1 67 67 LYS HB3 H 1 2.01 . . 2 . . . . . . . . 4528 1 657 . 1 1 67 67 LYS CG C 13 25.0 . . 1 . . . . . . . . 4528 1 658 . 1 1 67 67 LYS HG2 H 1 1.65 . . 2 . . . . . . . . 4528 1 659 . 1 1 67 67 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 4528 1 660 . 1 1 67 67 LYS CD C 13 29.6 . . 1 . . . . . . . . 4528 1 661 . 1 1 67 67 LYS HD2 H 1 1.75 . . 1 . . . . . . . . 4528 1 662 . 1 1 67 67 LYS HD3 H 1 1.75 . . 1 . . . . . . . . 4528 1 663 . 1 1 67 67 LYS CE C 13 42.0 . . 1 . . . . . . . . 4528 1 664 . 1 1 67 67 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4528 1 665 . 1 1 67 67 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4528 1 666 . 1 1 68 68 GLN N N 15 116.9 . . 1 . . . . . . . . 4528 1 667 . 1 1 68 68 GLN H H 1 7.79 . . 1 . . . . . . . . 4528 1 668 . 1 1 68 68 GLN CA C 13 58.8 . . 1 . . . . . . . . 4528 1 669 . 1 1 68 68 GLN HA H 1 4.10 . . 1 . . . . . . . . 4528 1 670 . 1 1 68 68 GLN CB C 13 28.7 . . 1 . . . . . . . . 4528 1 671 . 1 1 68 68 GLN HB2 H 1 2.26 . . 2 . . . . . . . . 4528 1 672 . 1 1 68 68 GLN HB3 H 1 2.22 . . 2 . . . . . . . . 4528 1 673 . 1 1 68 68 GLN CG C 13 34.1 . . 1 . . . . . . . . 4528 1 674 . 1 1 68 68 GLN HG2 H 1 2.52 . . 2 . . . . . . . . 4528 1 675 . 1 1 68 68 GLN NE2 N 15 111.1 . . 1 . . . . . . . . 4528 1 676 . 1 1 68 68 GLN HE21 H 1 6.86 . . 2 . . . . . . . . 4528 1 677 . 1 1 68 68 GLN HE22 H 1 7.35 . . 2 . . . . . . . . 4528 1 678 . 1 1 69 69 ILE N N 15 120.6 . . 1 . . . . . . . . 4528 1 679 . 1 1 69 69 ILE H H 1 9.05 . . 1 . . . . . . . . 4528 1 680 . 1 1 69 69 ILE CA C 13 65.4 . . 1 . . . . . . . . 4528 1 681 . 1 1 69 69 ILE HA H 1 3.63 . . 1 . . . . . . . . 4528 1 682 . 1 1 69 69 ILE CB C 13 37.2 . . 1 . . . . . . . . 4528 1 683 . 1 1 69 69 ILE HB H 1 2.05 . . 1 . . . . . . . . 4528 1 684 . 1 1 69 69 ILE HG21 H 1 0.94 . . 1 . . . . . . . . 4528 1 685 . 1 1 69 69 ILE HG22 H 1 0.94 . . 1 . . . . . . . . 4528 1 686 . 1 1 69 69 ILE HG23 H 1 0.94 . . 1 . . . . . . . . 4528 1 687 . 1 1 69 69 ILE CG2 C 13 18.0 . . 1 . . . . . . . . 4528 1 688 . 1 1 69 69 ILE HD11 H 1 0.71 . . 1 . . . . . . . . 4528 1 689 . 1 1 69 69 ILE HD12 H 1 0.71 . . 1 . . . . . . . . 4528 1 690 . 1 1 69 69 ILE HD13 H 1 0.71 . . 1 . . . . . . . . 4528 1 691 . 1 1 69 69 ILE CD1 C 13 14.0 . . 1 . . . . . . . . 4528 1 692 . 1 1 70 70 LYS N N 15 117.9 . . 1 . . . . . . . . 4528 1 693 . 1 1 70 70 LYS H H 1 8.67 . . 1 . . . . . . . . 4528 1 694 . 1 1 70 70 LYS CA C 13 57.4 . . 1 . . . . . . . . 4528 1 695 . 1 1 70 70 LYS HA H 1 4.01 . . 1 . . . . . . . . 4528 1 696 . 1 1 70 70 LYS CB C 13 31.4 . . 1 . . . . . . . . 4528 1 697 . 1 1 70 70 LYS HB2 H 1 2.13 . . 1 . . . . . . . . 4528 1 698 . 1 1 70 70 LYS HB3 H 1 2.13 . . 1 . . . . . . . . 4528 1 699 . 1 1 70 70 LYS CG C 13 24.4 . . 1 . . . . . . . . 4528 1 700 . 1 1 70 70 LYS HG2 H 1 1.74 . . 2 . . . . . . . . 4528 1 701 . 1 1 70 70 LYS HG3 H 1 1.69 . . 2 . . . . . . . . 4528 1 702 . 1 1 70 70 LYS CD C 13 27.9 . . 1 . . . . . . . . 4528 1 703 . 1 1 70 70 LYS HD2 H 1 1.88 . . 2 . . . . . . . . 4528 1 704 . 1 1 70 70 LYS HD3 H 1 1.75 . . 2 . . . . . . . . 4528 1 705 . 1 1 71 71 GLN N N 15 115.0 . . 1 . . . . . . . . 4528 1 706 . 1 1 71 71 GLN H H 1 7.38 . . 1 . . . . . . . . 4528 1 707 . 1 1 71 71 GLN CA C 13 58.2 . . 1 . . . . . . . . 4528 1 708 . 1 1 71 71 GLN HA H 1 4.14 . . 1 . . . . . . . . 4528 1 709 . 1 1 71 71 GLN CB C 13 28.7 . . 1 . . . . . . . . 4528 1 710 . 1 1 71 71 GLN HB2 H 1 2.24 . . 2 . . . . . . . . 4528 1 711 . 1 1 71 71 GLN HB3 H 1 2.19 . . 2 . . . . . . . . 4528 1 712 . 1 1 71 71 GLN CG C 13 34.1 . . 1 . . . . . . . . 4528 1 713 . 1 1 71 71 GLN HG2 H 1 2.61 . . 2 . . . . . . . . 4528 1 714 . 1 1 71 71 GLN HG3 H 1 2.45 . . 2 . . . . . . . . 4528 1 715 . 1 1 71 71 GLN NE2 N 15 111.5 . . 1 . . . . . . . . 4528 1 716 . 1 1 71 71 GLN HE21 H 1 6.92 . . 2 . . . . . . . . 4528 1 717 . 1 1 71 71 GLN HE22 H 1 7.49 . . 2 . . . . . . . . 4528 1 718 . 1 1 72 72 ARG N N 15 116.1 . . 1 . . . . . . . . 4528 1 719 . 1 1 72 72 ARG H H 1 7.34 . . 1 . . . . . . . . 4528 1 720 . 1 1 72 72 ARG CA C 13 57.2 . . 1 . . . . . . . . 4528 1 721 . 1 1 72 72 ARG HA H 1 4.21 . . 1 . . . . . . . . 4528 1 722 . 1 1 72 72 ARG CB C 13 32.7 . . 1 . . . . . . . . 4528 1 723 . 1 1 72 72 ARG HB2 H 1 1.60 . . 1 . . . . . . . . 4528 1 724 . 1 1 72 72 ARG HB3 H 1 1.60 . . 1 . . . . . . . . 4528 1 725 . 1 1 72 72 ARG CG C 13 27.5 . . 1 . . . . . . . . 4528 1 726 . 1 1 72 72 ARG HG2 H 1 1.65 . . 2 . . . . . . . . 4528 1 727 . 1 1 72 72 ARG HG3 H 1 1.54 . . 2 . . . . . . . . 4528 1 728 . 1 1 72 72 ARG CD C 13 43.4 . . 1 . . . . . . . . 4528 1 729 . 1 1 72 72 ARG HD2 H 1 3.20 . . 2 . . . . . . . . 4528 1 730 . 1 1 72 72 ARG HD3 H 1 3.07 . . 2 . . . . . . . . 4528 1 731 . 1 1 73 73 HIS N N 15 116.9 . . 1 . . . . . . . . 4528 1 732 . 1 1 73 73 HIS H H 1 8.94 . . 1 . . . . . . . . 4528 1 733 . 1 1 73 73 HIS CA C 13 53.3 . . 1 . . . . . . . . 4528 1 734 . 1 1 73 73 HIS HA H 1 5.06 . . 1 . . . . . . . . 4528 1 735 . 1 1 73 73 HIS CB C 13 30.6 . . 1 . . . . . . . . 4528 1 736 . 1 1 73 73 HIS HB2 H 1 3.02 . . 1 . . . . . . . . 4528 1 737 . 1 1 73 73 HIS HB3 H 1 3.02 . . 1 . . . . . . . . 4528 1 738 . 1 1 73 73 HIS CD2 C 13 120.9 . . 1 . . . . . . . . 4528 1 739 . 1 1 73 73 HIS CE1 C 13 139.0 . . 1 . . . . . . . . 4528 1 740 . 1 1 73 73 HIS HD2 H 1 6.71 . . 1 . . . . . . . . 4528 1 741 . 1 1 73 73 HIS HE1 H 1 7.96 . . 1 . . . . . . . . 4528 1 742 . 1 1 74 74 PRO CD C 13 50.1 . . 1 . . . . . . . . 4528 1 743 . 1 1 74 74 PRO CA C 13 65.4 . . 1 . . . . . . . . 4528 1 744 . 1 1 74 74 PRO HA H 1 4.51 . . 1 . . . . . . . . 4528 1 745 . 1 1 74 74 PRO CB C 13 32.4 . . 1 . . . . . . . . 4528 1 746 . 1 1 74 74 PRO HB3 H 1 2.60 . . 2 . . . . . . . . 4528 1 747 . 1 1 74 74 PRO CG C 13 27.3 . . 1 . . . . . . . . 4528 1 748 . 1 1 74 74 PRO HG2 H 1 2.11 . . 2 . . . . . . . . 4528 1 749 . 1 1 74 74 PRO HG3 H 1 2.01 . . 2 . . . . . . . . 4528 1 750 . 1 1 74 74 PRO HD2 H 1 3.70 . . 2 . . . . . . . . 4528 1 751 . 1 1 74 74 PRO HD3 H 1 3.31 . . 2 . . . . . . . . 4528 1 752 . 1 1 75 75 MET N N 15 114.7 . . 1 . . . . . . . . 4528 1 753 . 1 1 75 75 MET H H 1 8.78 . . 1 . . . . . . . . 4528 1 754 . 1 1 75 75 MET CA C 13 54.3 . . 1 . . . . . . . . 4528 1 755 . 1 1 75 75 MET HA H 1 4.66 . . 1 . . . . . . . . 4528 1 756 . 1 1 75 75 MET CB C 13 31.5 . . 1 . . . . . . . . 4528 1 757 . 1 1 75 75 MET HB2 H 1 2.30 . . 2 . . . . . . . . 4528 1 758 . 1 1 75 75 MET HB3 H 1 2.06 . . 2 . . . . . . . . 4528 1 759 . 1 1 75 75 MET CG C 13 32.7 . . 1 . . . . . . . . 4528 1 760 . 1 1 75 75 MET HG2 H 1 2.76 . . 2 . . . . . . . . 4528 1 761 . 1 1 75 75 MET HG3 H 1 2.52 . . 2 . . . . . . . . 4528 1 762 . 1 1 76 76 LEU N N 15 125.8 . . 1 . . . . . . . . 4528 1 763 . 1 1 76 76 LEU H H 1 7.44 . . 1 . . . . . . . . 4528 1 764 . 1 1 76 76 LEU CA C 13 53.4 . . 1 . . . . . . . . 4528 1 765 . 1 1 76 76 LEU HA H 1 4.34 . . 1 . . . . . . . . 4528 1 766 . 1 1 76 76 LEU CB C 13 43.5 . . 1 . . . . . . . . 4528 1 767 . 1 1 76 76 LEU HB2 H 1 1.87 . . 2 . . . . . . . . 4528 1 768 . 1 1 76 76 LEU HB3 H 1 1.35 . . 2 . . . . . . . . 4528 1 769 . 1 1 76 76 LEU CG C 13 27.1 . . 1 . . . . . . . . 4528 1 770 . 1 1 76 76 LEU HG H 1 1.33 . . 1 . . . . . . . . 4528 1 771 . 1 1 76 76 LEU HD11 H 1 0.45 . . 2 . . . . . . . . 4528 1 772 . 1 1 76 76 LEU HD12 H 1 0.45 . . 2 . . . . . . . . 4528 1 773 . 1 1 76 76 LEU HD13 H 1 0.45 . . 2 . . . . . . . . 4528 1 774 . 1 1 76 76 LEU HD21 H 1 0.48 . . 2 . . . . . . . . 4528 1 775 . 1 1 76 76 LEU HD22 H 1 0.48 . . 2 . . . . . . . . 4528 1 776 . 1 1 76 76 LEU HD23 H 1 0.48 . . 2 . . . . . . . . 4528 1 777 . 1 1 76 76 LEU CD1 C 13 25.2 . . 1 . . . . . . . . 4528 1 778 . 1 1 76 76 LEU CD2 C 13 25.3 . . 1 . . . . . . . . 4528 1 779 . 1 1 77 77 PRO CD C 13 51.1 . . 1 . . . . . . . . 4528 1 780 . 1 1 77 77 PRO CA C 13 62.9 . . 1 . . . . . . . . 4528 1 781 . 1 1 77 77 PRO HA H 1 4.52 . . 1 . . . . . . . . 4528 1 782 . 1 1 77 77 PRO CB C 13 32.0 . . 1 . . . . . . . . 4528 1 783 . 1 1 77 77 PRO HB2 H 1 1.77 . . 2 . . . . . . . . 4528 1 784 . 1 1 77 77 PRO HB3 H 1 1.40 . . 2 . . . . . . . . 4528 1 785 . 1 1 77 77 PRO CG C 13 28.4 . . 1 . . . . . . . . 4528 1 786 . 1 1 77 77 PRO HG2 H 1 2.17 . . 2 . . . . . . . . 4528 1 787 . 1 1 77 77 PRO HG3 H 1 1.75 . . 2 . . . . . . . . 4528 1 788 . 1 1 77 77 PRO HD2 H 1 3.95 . . 1 . . . . . . . . 4528 1 789 . 1 1 77 77 PRO HD3 H 1 3.95 . . 1 . . . . . . . . 4528 1 790 . 1 1 78 78 VAL N N 15 122.8 . . 1 . . . . . . . . 4528 1 791 . 1 1 78 78 VAL H H 1 8.53 . . 1 . . . . . . . . 4528 1 792 . 1 1 78 78 VAL CA C 13 60.1 . . 1 . . . . . . . . 4528 1 793 . 1 1 78 78 VAL HA H 1 5.13 . . 1 . . . . . . . . 4528 1 794 . 1 1 78 78 VAL CB C 13 34.4 . . 1 . . . . . . . . 4528 1 795 . 1 1 78 78 VAL HB H 1 1.94 . . 1 . . . . . . . . 4528 1 796 . 1 1 78 78 VAL HG11 H 1 0.85 . . 2 . . . . . . . . 4528 1 797 . 1 1 78 78 VAL HG12 H 1 0.85 . . 2 . . . . . . . . 4528 1 798 . 1 1 78 78 VAL HG13 H 1 0.85 . . 2 . . . . . . . . 4528 1 799 . 1 1 78 78 VAL HG21 H 1 0.98 . . 2 . . . . . . . . 4528 1 800 . 1 1 78 78 VAL HG22 H 1 0.98 . . 2 . . . . . . . . 4528 1 801 . 1 1 78 78 VAL HG23 H 1 0.98 . . 2 . . . . . . . . 4528 1 802 . 1 1 78 78 VAL CG1 C 13 21.4 . . 1 . . . . . . . . 4528 1 803 . 1 1 78 78 VAL CG2 C 13 21.4 . . 1 . . . . . . . . 4528 1 804 . 1 1 79 79 ILE N N 15 128.9 . . 1 . . . . . . . . 4528 1 805 . 1 1 79 79 ILE H H 1 9.54 . . 1 . . . . . . . . 4528 1 806 . 1 1 79 79 ILE CA C 13 60.0 . . 1 . . . . . . . . 4528 1 807 . 1 1 79 79 ILE HA H 1 4.53 . . 1 . . . . . . . . 4528 1 808 . 1 1 79 79 ILE CB C 13 40.3 . . 1 . . . . . . . . 4528 1 809 . 1 1 79 79 ILE HB H 1 1.68 . . 1 . . . . . . . . 4528 1 810 . 1 1 79 79 ILE HG21 H 1 0.68 . . 1 . . . . . . . . 4528 1 811 . 1 1 79 79 ILE HG22 H 1 0.68 . . 1 . . . . . . . . 4528 1 812 . 1 1 79 79 ILE HG23 H 1 0.68 . . 1 . . . . . . . . 4528 1 813 . 1 1 79 79 ILE CG2 C 13 18.3 . . 1 . . . . . . . . 4528 1 814 . 1 1 79 79 ILE HD11 H 1 0.78 . . 1 . . . . . . . . 4528 1 815 . 1 1 79 79 ILE HD12 H 1 0.78 . . 1 . . . . . . . . 4528 1 816 . 1 1 79 79 ILE HD13 H 1 0.78 . . 1 . . . . . . . . 4528 1 817 . 1 1 79 79 ILE CD1 C 13 14.9 . . 1 . . . . . . . . 4528 1 818 . 1 1 80 80 ILE N N 15 128.6 . . 1 . . . . . . . . 4528 1 819 . 1 1 80 80 ILE H H 1 7.98 . . 1 . . . . . . . . 4528 1 820 . 1 1 80 80 ILE CA C 13 56.2 . . 1 . . . . . . . . 4528 1 821 . 1 1 80 80 ILE HA H 1 5.24 . . 1 . . . . . . . . 4528 1 822 . 1 1 80 80 ILE CB C 13 38.0 . . 1 . . . . . . . . 4528 1 823 . 1 1 80 80 ILE HB H 1 1.93 . . 1 . . . . . . . . 4528 1 824 . 1 1 80 80 ILE HG21 H 1 0.91 . . 1 . . . . . . . . 4528 1 825 . 1 1 80 80 ILE HG22 H 1 0.91 . . 1 . . . . . . . . 4528 1 826 . 1 1 80 80 ILE HG23 H 1 0.91 . . 1 . . . . . . . . 4528 1 827 . 1 1 80 80 ILE CG2 C 13 18.2 . . 1 . . . . . . . . 4528 1 828 . 1 1 80 80 ILE HD11 H 1 0.76 . . 1 . . . . . . . . 4528 1 829 . 1 1 80 80 ILE HD12 H 1 0.76 . . 1 . . . . . . . . 4528 1 830 . 1 1 80 80 ILE HD13 H 1 0.76 . . 1 . . . . . . . . 4528 1 831 . 1 1 80 80 ILE CD1 C 13 9.0 . . 1 . . . . . . . . 4528 1 832 . 1 1 81 81 MET N N 15 124.0 . . 1 . . . . . . . . 4528 1 833 . 1 1 81 81 MET H H 1 9.05 . . 1 . . . . . . . . 4528 1 834 . 1 1 81 81 MET CA C 13 52.7 . . 1 . . . . . . . . 4528 1 835 . 1 1 81 81 MET HA H 1 5.57 . . 1 . . . . . . . . 4528 1 836 . 1 1 81 81 MET CB C 13 36.4 . . 1 . . . . . . . . 4528 1 837 . 1 1 81 81 MET HB2 H 1 1.95 . . 2 . . . . . . . . 4528 1 838 . 1 1 81 81 MET HB3 H 1 1.84 . . 2 . . . . . . . . 4528 1 839 . 1 1 81 81 MET CG C 13 32.3 . . 1 . . . . . . . . 4528 1 840 . 1 1 81 81 MET HG2 H 1 2.59 . . 2 . . . . . . . . 4528 1 841 . 1 1 81 81 MET HG3 H 1 2.35 . . 2 . . . . . . . . 4528 1 842 . 1 1 82 82 THR N N 15 109.3 . . 1 . . . . . . . . 4528 1 843 . 1 1 82 82 THR H H 1 7.20 . . 1 . . . . . . . . 4528 1 844 . 1 1 82 82 THR CA C 13 60.4 . . 1 . . . . . . . . 4528 1 845 . 1 1 82 82 THR HA H 1 5.57 . . 1 . . . . . . . . 4528 1 846 . 1 1 82 82 THR CB C 13 68.8 . . 1 . . . . . . . . 4528 1 847 . 1 1 82 82 THR HB H 1 4.43 . . 1 . . . . . . . . 4528 1 848 . 1 1 82 82 THR HG21 H 1 1.14 . . 1 . . . . . . . . 4528 1 849 . 1 1 82 82 THR HG22 H 1 1.14 . . 1 . . . . . . . . 4528 1 850 . 1 1 82 82 THR HG23 H 1 1.14 . . 1 . . . . . . . . 4528 1 851 . 1 1 82 82 THR CG2 C 13 18.1 . . 1 . . . . . . . . 4528 1 852 . 1 1 83 83 ALA H H 1 9.52 . . 1 . . . . . . . . 4528 1 853 . 1 1 83 83 ALA CA C 13 52.4 . . 1 . . . . . . . . 4528 1 854 . 1 1 83 83 ALA HA H 1 4.67 . . 1 . . . . . . . . 4528 1 855 . 1 1 83 83 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4528 1 856 . 1 1 83 83 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4528 1 857 . 1 1 83 83 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4528 1 858 . 1 1 83 83 ALA CB C 13 19.5 . . 1 . . . . . . . . 4528 1 859 . 1 1 84 84 HIS CD2 C 13 119.7 . . 1 . . . . . . . . 4528 1 860 . 1 1 84 84 HIS CE1 C 13 138.4 . . 1 . . . . . . . . 4528 1 861 . 1 1 84 84 HIS HD2 H 1 7.30 . . 1 . . . . . . . . 4528 1 862 . 1 1 84 84 HIS HE1 H 1 8.23 . . 1 . . . . . . . . 4528 1 863 . 1 1 85 85 SER CA C 13 58.7 . . 1 . . . . . . . . 4528 1 864 . 1 1 85 85 SER HA H 1 4.42 . . 1 . . . . . . . . 4528 1 865 . 1 1 85 85 SER CB C 13 63.2 . . 1 . . . . . . . . 4528 1 866 . 1 1 85 85 SER HB2 H 1 4.00 . . 2 . . . . . . . . 4528 1 867 . 1 1 87 87 LEU CA C 13 57.2 . . 1 . . . . . . . . 4528 1 868 . 1 1 87 87 LEU HA H 1 4.17 . . 1 . . . . . . . . 4528 1 869 . 1 1 87 87 LEU CB C 13 42.3 . . 1 . . . . . . . . 4528 1 870 . 1 1 87 87 LEU HB2 H 1 1.69 . . 2 . . . . . . . . 4528 1 871 . 1 1 87 87 LEU CG C 13 27.0 . . 1 . . . . . . . . 4528 1 872 . 1 1 87 87 LEU HG H 1 1.71 . . 1 . . . . . . . . 4528 1 873 . 1 1 88 88 ASP N N 15 117.8 . . 1 . . . . . . . . 4528 1 874 . 1 1 88 88 ASP H H 1 8.24 . . 1 . . . . . . . . 4528 1 875 . 1 1 88 88 ASP CA C 13 56.4 . . 1 . . . . . . . . 4528 1 876 . 1 1 88 88 ASP HA H 1 4.45 . . 1 . . . . . . . . 4528 1 877 . 1 1 88 88 ASP CB C 13 40.4 . . 1 . . . . . . . . 4528 1 878 . 1 1 88 88 ASP HB2 H 1 2.70 . . 1 . . . . . . . . 4528 1 879 . 1 1 88 88 ASP HB3 H 1 2.70 . . 1 . . . . . . . . 4528 1 880 . 1 1 89 89 ALA N N 15 123.1 . . 1 . . . . . . . . 4528 1 881 . 1 1 89 89 ALA H H 1 8.08 . . 1 . . . . . . . . 4528 1 882 . 1 1 89 89 ALA CA C 13 54.9 . . 1 . . . . . . . . 4528 1 883 . 1 1 89 89 ALA HA H 1 4.14 . . 1 . . . . . . . . 4528 1 884 . 1 1 89 89 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 4528 1 885 . 1 1 89 89 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 4528 1 886 . 1 1 89 89 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 4528 1 887 . 1 1 89 89 ALA CB C 13 18.9 . . 1 . . . . . . . . 4528 1 888 . 1 1 90 90 ALA N N 15 119.9 . . 1 . . . . . . . . 4528 1 889 . 1 1 90 90 ALA H H 1 7.60 . . 1 . . . . . . . . 4528 1 890 . 1 1 90 90 ALA CA C 13 55.2 . . 1 . . . . . . . . 4528 1 891 . 1 1 90 90 ALA HA H 1 3.23 . . 1 . . . . . . . . 4528 1 892 . 1 1 90 90 ALA HB1 H 1 0.98 . . 1 . . . . . . . . 4528 1 893 . 1 1 90 90 ALA HB2 H 1 0.98 . . 1 . . . . . . . . 4528 1 894 . 1 1 90 90 ALA HB3 H 1 0.98 . . 1 . . . . . . . . 4528 1 895 . 1 1 90 90 ALA CB C 13 18.0 . . 1 . . . . . . . . 4528 1 896 . 1 1 91 91 VAL N N 15 117.1 . . 1 . . . . . . . . 4528 1 897 . 1 1 91 91 VAL H H 1 8.07 . . 1 . . . . . . . . 4528 1 898 . 1 1 91 91 VAL CA C 13 66.2 . . 1 . . . . . . . . 4528 1 899 . 1 1 91 91 VAL HA H 1 3.69 . . 1 . . . . . . . . 4528 1 900 . 1 1 91 91 VAL CB C 13 31.7 . . 1 . . . . . . . . 4528 1 901 . 1 1 91 91 VAL HB H 1 2.14 . . 1 . . . . . . . . 4528 1 902 . 1 1 91 91 VAL HG11 H 1 0.99 . . 2 . . . . . . . . 4528 1 903 . 1 1 91 91 VAL HG12 H 1 0.99 . . 2 . . . . . . . . 4528 1 904 . 1 1 91 91 VAL HG13 H 1 0.99 . . 2 . . . . . . . . 4528 1 905 . 1 1 91 91 VAL HG21 H 1 1.05 . . 2 . . . . . . . . 4528 1 906 . 1 1 91 91 VAL HG22 H 1 1.05 . . 2 . . . . . . . . 4528 1 907 . 1 1 91 91 VAL HG23 H 1 1.05 . . 2 . . . . . . . . 4528 1 908 . 1 1 91 91 VAL CG1 C 13 21.0 . . 1 . . . . . . . . 4528 1 909 . 1 1 91 91 VAL CG2 C 13 22.6 . . 1 . . . . . . . . 4528 1 910 . 1 1 92 92 SER N N 15 115.3 . . 1 . . . . . . . . 4528 1 911 . 1 1 92 92 SER H H 1 8.07 . . 1 . . . . . . . . 4528 1 912 . 1 1 92 92 SER CA C 13 61.6 . . 1 . . . . . . . . 4528 1 913 . 1 1 92 92 SER HA H 1 4.28 . . 1 . . . . . . . . 4528 1 914 . 1 1 92 92 SER CB C 13 63.1 . . 1 . . . . . . . . 4528 1 915 . 1 1 92 92 SER HB2 H 1 4.03 . . 2 . . . . . . . . 4528 1 916 . 1 1 92 92 SER HB3 H 1 3.94 . . 2 . . . . . . . . 4528 1 917 . 1 1 93 93 ALA N N 15 122.4 . . 1 . . . . . . . . 4528 1 918 . 1 1 93 93 ALA H H 1 8.32 . . 1 . . . . . . . . 4528 1 919 . 1 1 93 93 ALA CA C 13 55.4 . . 1 . . . . . . . . 4528 1 920 . 1 1 93 93 ALA HA H 1 3.81 . . 1 . . . . . . . . 4528 1 921 . 1 1 93 93 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4528 1 922 . 1 1 93 93 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4528 1 923 . 1 1 93 93 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4528 1 924 . 1 1 93 93 ALA CB C 13 17.1 . . 1 . . . . . . . . 4528 1 925 . 1 1 95 95 GLN N N 15 120.5 . . 1 . . . . . . . . 4528 1 926 . 1 1 95 95 GLN H H 1 8.78 . . 1 . . . . . . . . 4528 1 927 . 1 1 95 95 GLN CA C 13 58.8 . . 1 . . . . . . . . 4528 1 928 . 1 1 95 95 GLN HA H 1 4.03 . . 1 . . . . . . . . 4528 1 929 . 1 1 95 95 GLN CB C 13 28.4 . . 1 . . . . . . . . 4528 1 930 . 1 1 95 95 GLN HB2 H 1 2.36 . . 2 . . . . . . . . 4528 1 931 . 1 1 95 95 GLN CG C 13 34.2 . . 1 . . . . . . . . 4528 1 932 . 1 1 95 95 GLN HG2 H 1 2.72 . . 2 . . . . . . . . 4528 1 933 . 1 1 96 96 GLN N N 15 114.9 . . 1 . . . . . . . . 4528 1 934 . 1 1 96 96 GLN H H 1 7.93 . . 1 . . . . . . . . 4528 1 935 . 1 1 96 96 GLN CA C 13 55.4 . . 1 . . . . . . . . 4528 1 936 . 1 1 96 96 GLN HA H 1 4.37 . . 1 . . . . . . . . 4528 1 937 . 1 1 96 96 GLN CG C 13 34.3 . . 1 . . . . . . . . 4528 1 938 . 1 1 96 96 GLN HG2 H 1 2.52 . . 2 . . . . . . . . 4528 1 939 . 1 1 97 97 GLY N N 15 103.8 . . 1 . . . . . . . . 4528 1 940 . 1 1 97 97 GLY H H 1 7.62 . . 1 . . . . . . . . 4528 1 941 . 1 1 97 97 GLY CA C 13 45.5 . . 1 . . . . . . . . 4528 1 942 . 1 1 97 97 GLY HA3 H 1 3.87 . . 2 . . . . . . . . 4528 1 943 . 1 1 97 97 GLY HA2 H 1 4.36 . . 2 . . . . . . . . 4528 1 944 . 1 1 98 98 ALA N N 15 123.4 . . 1 . . . . . . . . 4528 1 945 . 1 1 98 98 ALA H H 1 8.51 . . 1 . . . . . . . . 4528 1 946 . 1 1 98 98 ALA CA C 13 53.2 . . 1 . . . . . . . . 4528 1 947 . 1 1 98 98 ALA HA H 1 4.30 . . 1 . . . . . . . . 4528 1 948 . 1 1 98 98 ALA HB1 H 1 1.25 . . 1 . . . . . . . . 4528 1 949 . 1 1 98 98 ALA HB2 H 1 1.25 . . 1 . . . . . . . . 4528 1 950 . 1 1 98 98 ALA HB3 H 1 1.25 . . 1 . . . . . . . . 4528 1 951 . 1 1 98 98 ALA CB C 13 18.5 . . 1 . . . . . . . . 4528 1 952 . 1 1 99 99 PHE N N 15 123.7 . . 1 . . . . . . . . 4528 1 953 . 1 1 99 99 PHE H H 1 9.61 . . 1 . . . . . . . . 4528 1 954 . 1 1 99 99 PHE CA C 13 60.4 . . 1 . . . . . . . . 4528 1 955 . 1 1 99 99 PHE HA H 1 4.32 . . 1 . . . . . . . . 4528 1 956 . 1 1 99 99 PHE CB C 13 40.4 . . 1 . . . . . . . . 4528 1 957 . 1 1 99 99 PHE HB2 H 1 3.48 . . 2 . . . . . . . . 4528 1 958 . 1 1 99 99 PHE HD1 H 1 7.13 . . 1 . . . . . . . . 4528 1 959 . 1 1 99 99 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 4528 1 960 . 1 1 99 99 PHE CD1 C 13 132.9 . . 1 . . . . . . . . 4528 1 961 . 1 1 100 100 ASP N N 15 110.6 . . 1 . . . . . . . . 4528 1 962 . 1 1 100 100 ASP H H 1 7.74 . . 1 . . . . . . . . 4528 1 963 . 1 1 100 100 ASP CA C 13 52.6 . . 1 . . . . . . . . 4528 1 964 . 1 1 100 100 ASP HA H 1 4.62 . . 1 . . . . . . . . 4528 1 965 . 1 1 100 100 ASP CB C 13 45.0 . . 1 . . . . . . . . 4528 1 966 . 1 1 100 100 ASP HB2 H 1 2.61 . . 2 . . . . . . . . 4528 1 967 . 1 1 100 100 ASP HB3 H 1 2.50 . . 2 . . . . . . . . 4528 1 968 . 1 1 101 101 TYR CA C 13 56.4 . . 1 . . . . . . . . 4528 1 969 . 1 1 101 101 TYR HA H 1 5.39 . . 1 . . . . . . . . 4528 1 970 . 1 1 101 101 TYR CB C 13 42.0 . . 1 . . . . . . . . 4528 1 971 . 1 1 101 101 TYR HB2 H 1 2.89 . . 2 . . . . . . . . 4528 1 972 . 1 1 101 101 TYR HD1 H 1 6.84 . . 1 . . . . . . . . 4528 1 973 . 1 1 101 101 TYR HD2 H 1 6.84 . . 1 . . . . . . . . 4528 1 974 . 1 1 101 101 TYR HE1 H 1 6.69 . . 1 . . . . . . . . 4528 1 975 . 1 1 101 101 TYR HE2 H 1 6.69 . . 1 . . . . . . . . 4528 1 976 . 1 1 101 101 TYR CD1 C 13 132.7 . . 1 . . . . . . . . 4528 1 977 . 1 1 101 101 TYR CE1 C 13 117.7 . . 1 . . . . . . . . 4528 1 978 . 1 1 102 102 LEU N N 15 130.3 . . 1 . . . . . . . . 4528 1 979 . 1 1 102 102 LEU H H 1 9.10 . . 1 . . . . . . . . 4528 1 980 . 1 1 102 102 LEU CA C 13 50.6 . . 1 . . . . . . . . 4528 1 981 . 1 1 102 102 LEU HA H 1 4.77 . . 1 . . . . . . . . 4528 1 982 . 1 1 102 102 LEU CB C 13 45.2 . . 1 . . . . . . . . 4528 1 983 . 1 1 102 102 LEU HB2 H 1 1.48 . . 2 . . . . . . . . 4528 1 984 . 1 1 102 102 LEU HB3 H 1 0.82 . . 2 . . . . . . . . 4528 1 985 . 1 1 102 102 LEU CG C 13 26.1 . . 1 . . . . . . . . 4528 1 986 . 1 1 102 102 LEU HG H 1 1.25 . . 1 . . . . . . . . 4528 1 987 . 1 1 102 102 LEU HD11 H 1 0.18 . . 2 . . . . . . . . 4528 1 988 . 1 1 102 102 LEU HD12 H 1 0.18 . . 2 . . . . . . . . 4528 1 989 . 1 1 102 102 LEU HD13 H 1 0.18 . . 2 . . . . . . . . 4528 1 990 . 1 1 102 102 LEU HD21 H 1 0.61 . . 2 . . . . . . . . 4528 1 991 . 1 1 102 102 LEU HD22 H 1 0.61 . . 2 . . . . . . . . 4528 1 992 . 1 1 102 102 LEU HD23 H 1 0.61 . . 2 . . . . . . . . 4528 1 993 . 1 1 102 102 LEU CD1 C 13 24.9 . . 1 . . . . . . . . 4528 1 994 . 1 1 102 102 LEU CD2 C 13 23.0 . . 1 . . . . . . . . 4528 1 995 . 1 1 103 103 PRO CD C 13 50.6 . . 1 . . . . . . . . 4528 1 996 . 1 1 103 103 PRO CA C 13 62.1 . . 1 . . . . . . . . 4528 1 997 . 1 1 103 103 PRO HA H 1 4.95 . . 1 . . . . . . . . 4528 1 998 . 1 1 103 103 PRO HD2 H 1 3.75 . . 2 . . . . . . . . 4528 1 999 . 1 1 103 103 PRO HD3 H 1 3.61 . . 2 . . . . . . . . 4528 1 1000 . 1 1 104 104 LYS N N 15 119.0 . . 1 . . . . . . . . 4528 1 1001 . 1 1 104 104 LYS H H 1 7.98 . . 1 . . . . . . . . 4528 1 1002 . 1 1 104 104 LYS CA C 13 53.2 . . 1 . . . . . . . . 4528 1 1003 . 1 1 104 104 LYS HA H 1 4.49 . . 1 . . . . . . . . 4528 1 1004 . 1 1 104 104 LYS CE C 13 41.3 . . 1 . . . . . . . . 4528 1 1005 . 1 1 104 104 LYS HE2 H 1 2.98 . . 2 . . . . . . . . 4528 1 1006 . 1 1 104 104 LYS HE3 H 1 2.86 . . 2 . . . . . . . . 4528 1 1007 . 1 1 105 105 PRO CD C 13 50.3 . . 1 . . . . . . . . 4528 1 1008 . 1 1 105 105 PRO CA C 13 62.3 . . 1 . . . . . . . . 4528 1 1009 . 1 1 105 105 PRO HA H 1 4.58 . . 1 . . . . . . . . 4528 1 1010 . 1 1 105 105 PRO CG C 13 24.9 . . 1 . . . . . . . . 4528 1 1011 . 1 1 105 105 PRO HG2 H 1 1.96 . . 1 . . . . . . . . 4528 1 1012 . 1 1 105 105 PRO HG3 H 1 1.96 . . 1 . . . . . . . . 4528 1 1013 . 1 1 105 105 PRO HD2 H 1 3.69 . . 2 . . . . . . . . 4528 1 1014 . 1 1 105 105 PRO HD3 H 1 3.49 . . 2 . . . . . . . . 4528 1 1015 . 1 1 106 106 PHE CA C 13 53.2 . . 1 . . . . . . . . 4528 1 1016 . 1 1 106 106 PHE HA H 1 5.23 . . 1 . . . . . . . . 4528 1 1017 . 1 1 106 106 PHE CB C 13 40.5 . . 1 . . . . . . . . 4528 1 1018 . 1 1 106 106 PHE HB2 H 1 3.35 . . 2 . . . . . . . . 4528 1 1019 . 1 1 106 106 PHE HB3 H 1 3.17 . . 2 . . . . . . . . 4528 1 1020 . 1 1 106 106 PHE HD1 H 1 6.98 . . 1 . . . . . . . . 4528 1 1021 . 1 1 106 106 PHE HD2 H 1 6.98 . . 1 . . . . . . . . 4528 1 1022 . 1 1 106 106 PHE HE1 H 1 7.19 . . 1 . . . . . . . . 4528 1 1023 . 1 1 106 106 PHE HE2 H 1 7.19 . . 1 . . . . . . . . 4528 1 1024 . 1 1 106 106 PHE CD1 C 13 133.5 . . 1 . . . . . . . . 4528 1 1025 . 1 1 106 106 PHE CE1 C 13 130.4 . . 1 . . . . . . . . 4528 1 1026 . 1 1 107 107 ASP N N 15 122.2 . . 1 . . . . . . . . 4528 1 1027 . 1 1 107 107 ASP H H 1 9.15 . . 1 . . . . . . . . 4528 1 1028 . 1 1 107 107 ASP CA C 13 53.3 . . 1 . . . . . . . . 4528 1 1029 . 1 1 107 107 ASP HA H 1 4.94 . . 1 . . . . . . . . 4528 1 1030 . 1 1 107 107 ASP CB C 13 42.4 . . 1 . . . . . . . . 4528 1 1031 . 1 1 107 107 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 4528 1 1032 . 1 1 107 107 ASP HB3 H 1 2.74 . . 2 . . . . . . . . 4528 1 1033 . 1 1 108 108 ILE N N 15 128.5 . . 1 . . . . . . . . 4528 1 1034 . 1 1 108 108 ILE H H 1 9.07 . . 1 . . . . . . . . 4528 1 1035 . 1 1 108 108 ILE CA C 13 63.1 . . 1 . . . . . . . . 4528 1 1036 . 1 1 108 108 ILE HA H 1 4.02 . . 1 . . . . . . . . 4528 1 1037 . 1 1 108 108 ILE CB C 13 37.7 . . 1 . . . . . . . . 4528 1 1038 . 1 1 108 108 ILE HB H 1 2.04 . . 1 . . . . . . . . 4528 1 1039 . 1 1 108 108 ILE HG21 H 1 1.02 . . 1 . . . . . . . . 4528 1 1040 . 1 1 108 108 ILE HG22 H 1 1.02 . . 1 . . . . . . . . 4528 1 1041 . 1 1 108 108 ILE HG23 H 1 1.02 . . 1 . . . . . . . . 4528 1 1042 . 1 1 108 108 ILE CG2 C 13 18.8 . . 1 . . . . . . . . 4528 1 1043 . 1 1 108 108 ILE CG1 C 13 28.7 . . 1 . . . . . . . . 4528 1 1044 . 1 1 108 108 ILE HG12 H 1 1.54 . . 2 . . . . . . . . 4528 1 1045 . 1 1 108 108 ILE HG13 H 1 1.46 . . 2 . . . . . . . . 4528 1 1046 . 1 1 108 108 ILE HD11 H 1 0.95 . . 1 . . . . . . . . 4528 1 1047 . 1 1 108 108 ILE HD12 H 1 0.95 . . 1 . . . . . . . . 4528 1 1048 . 1 1 108 108 ILE HD13 H 1 0.95 . . 1 . . . . . . . . 4528 1 1049 . 1 1 108 108 ILE CD1 C 13 13.5 . . 1 . . . . . . . . 4528 1 1050 . 1 1 109 109 ASP N N 15 119.6 . . 1 . . . . . . . . 4528 1 1051 . 1 1 109 109 ASP H H 1 8.16 . . 1 . . . . . . . . 4528 1 1052 . 1 1 109 109 ASP CA C 13 57.5 . . 1 . . . . . . . . 4528 1 1053 . 1 1 109 109 ASP HA H 1 4.46 . . 1 . . . . . . . . 4528 1 1054 . 1 1 109 109 ASP CB C 13 40.0 . . 1 . . . . . . . . 4528 1 1055 . 1 1 109 109 ASP HB2 H 1 2.81 . . 2 . . . . . . . . 4528 1 1056 . 1 1 109 109 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 4528 1 1057 . 1 1 110 110 GLU N N 15 121.9 . . 1 . . . . . . . . 4528 1 1058 . 1 1 110 110 GLU H H 1 8.19 . . 1 . . . . . . . . 4528 1 1059 . 1 1 110 110 GLU CA C 13 58.8 . . 1 . . . . . . . . 4528 1 1060 . 1 1 110 110 GLU HA H 1 4.16 . . 1 . . . . . . . . 4528 1 1061 . 1 1 110 110 GLU CB C 13 29.3 . . 1 . . . . . . . . 4528 1 1062 . 1 1 110 110 GLU HB2 H 1 2.27 . . 2 . . . . . . . . 4528 1 1063 . 1 1 110 110 GLU HB3 H 1 2.23 . . 2 . . . . . . . . 4528 1 1064 . 1 1 110 110 GLU CG C 13 36.3 . . 1 . . . . . . . . 4528 1 1065 . 1 1 110 110 GLU HG2 H 1 2.47 . . 2 . . . . . . . . 4528 1 1066 . 1 1 110 110 GLU HG3 H 1 2.33 . . 2 . . . . . . . . 4528 1 1067 . 1 1 111 111 ALA N N 15 122.4 . . 1 . . . . . . . . 4528 1 1068 . 1 1 111 111 ALA H H 1 8.01 . . 1 . . . . . . . . 4528 1 1069 . 1 1 111 111 ALA CA C 13 55.4 . . 1 . . . . . . . . 4528 1 1070 . 1 1 111 111 ALA HA H 1 3.83 . . 1 . . . . . . . . 4528 1 1071 . 1 1 111 111 ALA HB1 H 1 1.03 . . 1 . . . . . . . . 4528 1 1072 . 1 1 111 111 ALA HB2 H 1 1.03 . . 1 . . . . . . . . 4528 1 1073 . 1 1 111 111 ALA HB3 H 1 1.03 . . 1 . . . . . . . . 4528 1 1074 . 1 1 111 111 ALA CB C 13 18.1 . . 1 . . . . . . . . 4528 1 1075 . 1 1 112 112 VAL N N 15 116.6 . . 1 . . . . . . . . 4528 1 1076 . 1 1 112 112 VAL H H 1 8.14 . . 1 . . . . . . . . 4528 1 1077 . 1 1 112 112 VAL CA C 13 67.3 . . 1 . . . . . . . . 4528 1 1078 . 1 1 112 112 VAL HA H 1 3.25 . . 1 . . . . . . . . 4528 1 1079 . 1 1 112 112 VAL CB C 13 31.7 . . 1 . . . . . . . . 4528 1 1080 . 1 1 112 112 VAL HB H 1 2.13 . . 1 . . . . . . . . 4528 1 1081 . 1 1 112 112 VAL HG11 H 1 0.85 . . 2 . . . . . . . . 4528 1 1082 . 1 1 112 112 VAL HG12 H 1 0.85 . . 2 . . . . . . . . 4528 1 1083 . 1 1 112 112 VAL HG13 H 1 0.85 . . 2 . . . . . . . . 4528 1 1084 . 1 1 112 112 VAL HG21 H 1 0.97 . . 2 . . . . . . . . 4528 1 1085 . 1 1 112 112 VAL HG22 H 1 0.97 . . 2 . . . . . . . . 4528 1 1086 . 1 1 112 112 VAL HG23 H 1 0.97 . . 2 . . . . . . . . 4528 1 1087 . 1 1 112 112 VAL CG1 C 13 21.2 . . 1 . . . . . . . . 4528 1 1088 . 1 1 112 112 VAL CG2 C 13 22.9 . . 1 . . . . . . . . 4528 1 1089 . 1 1 113 113 ALA N N 15 120.1 . . 1 . . . . . . . . 4528 1 1090 . 1 1 113 113 ALA H H 1 7.82 . . 1 . . . . . . . . 4528 1 1091 . 1 1 113 113 ALA CA C 13 54.9 . . 1 . . . . . . . . 4528 1 1092 . 1 1 113 113 ALA HA H 1 4.25 . . 1 . . . . . . . . 4528 1 1093 . 1 1 113 113 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4528 1 1094 . 1 1 113 113 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4528 1 1095 . 1 1 113 113 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4528 1 1096 . 1 1 113 113 ALA CB C 13 17.9 . . 1 . . . . . . . . 4528 1 1097 . 1 1 114 114 LEU N N 15 120.9 . . 1 . . . . . . . . 4528 1 1098 . 1 1 114 114 LEU H H 1 8.04 . . 1 . . . . . . . . 4528 1 1099 . 1 1 114 114 LEU CA C 13 58.2 . . 1 . . . . . . . . 4528 1 1100 . 1 1 114 114 LEU HA H 1 4.18 . . 1 . . . . . . . . 4528 1 1101 . 1 1 114 114 LEU CB C 13 42.1 . . 1 . . . . . . . . 4528 1 1102 . 1 1 114 114 LEU HB2 H 1 1.85 . . 1 . . . . . . . . 4528 1 1103 . 1 1 114 114 LEU HB3 H 1 1.85 . . 1 . . . . . . . . 4528 1 1104 . 1 1 114 114 LEU CG C 13 27.6 . . 1 . . . . . . . . 4528 1 1105 . 1 1 114 114 LEU HG H 1 1.77 . . 1 . . . . . . . . 4528 1 1106 . 1 1 114 114 LEU HD11 H 1 0.95 . . 2 . . . . . . . . 4528 1 1107 . 1 1 114 114 LEU HD12 H 1 0.95 . . 2 . . . . . . . . 4528 1 1108 . 1 1 114 114 LEU HD13 H 1 0.95 . . 2 . . . . . . . . 4528 1 1109 . 1 1 114 114 LEU HD21 H 1 1.06 . . 2 . . . . . . . . 4528 1 1110 . 1 1 114 114 LEU HD22 H 1 1.06 . . 2 . . . . . . . . 4528 1 1111 . 1 1 114 114 LEU HD23 H 1 1.06 . . 2 . . . . . . . . 4528 1 1112 . 1 1 114 114 LEU CD1 C 13 26.1 . . 1 . . . . . . . . 4528 1 1113 . 1 1 114 114 LEU CD2 C 13 24.8 . . 1 . . . . . . . . 4528 1 1114 . 1 1 115 115 VAL N N 15 119.6 . . 1 . . . . . . . . 4528 1 1115 . 1 1 115 115 VAL H H 1 7.95 . . 1 . . . . . . . . 4528 1 1116 . 1 1 115 115 VAL CA C 13 67.3 . . 1 . . . . . . . . 4528 1 1117 . 1 1 115 115 VAL HA H 1 3.30 . . 1 . . . . . . . . 4528 1 1118 . 1 1 115 115 VAL CB C 13 31.0 . . 1 . . . . . . . . 4528 1 1119 . 1 1 115 115 VAL HB H 1 2.25 . . 1 . . . . . . . . 4528 1 1120 . 1 1 115 115 VAL HG11 H 1 0.95 . . 2 . . . . . . . . 4528 1 1121 . 1 1 115 115 VAL HG12 H 1 0.95 . . 2 . . . . . . . . 4528 1 1122 . 1 1 115 115 VAL HG13 H 1 0.95 . . 2 . . . . . . . . 4528 1 1123 . 1 1 115 115 VAL HG21 H 1 0.81 . . 2 . . . . . . . . 4528 1 1124 . 1 1 115 115 VAL HG22 H 1 0.81 . . 2 . . . . . . . . 4528 1 1125 . 1 1 115 115 VAL HG23 H 1 0.81 . . 2 . . . . . . . . 4528 1 1126 . 1 1 115 115 VAL CG1 C 13 23.9 . . 1 . . . . . . . . 4528 1 1127 . 1 1 115 115 VAL CG2 C 13 22.8 . . 1 . . . . . . . . 4528 1 1128 . 1 1 116 116 GLU N N 15 117.5 . . 1 . . . . . . . . 4528 1 1129 . 1 1 116 116 GLU H H 1 8.55 . . 1 . . . . . . . . 4528 1 1130 . 1 1 116 116 GLU CA C 13 60.0 . . 1 . . . . . . . . 4528 1 1131 . 1 1 116 116 GLU HA H 1 3.89 . . 1 . . . . . . . . 4528 1 1132 . 1 1 116 116 GLU CB C 13 29.4 . . 1 . . . . . . . . 4528 1 1133 . 1 1 116 116 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 4528 1 1134 . 1 1 116 116 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 4528 1 1135 . 1 1 116 116 GLU CG C 13 36.4 . . 1 . . . . . . . . 4528 1 1136 . 1 1 116 116 GLU HG2 H 1 2.55 . . 2 . . . . . . . . 4528 1 1137 . 1 1 116 116 GLU HG3 H 1 2.15 . . 2 . . . . . . . . 4528 1 1138 . 1 1 117 117 ARG N N 15 120.6 . . 1 . . . . . . . . 4528 1 1139 . 1 1 117 117 ARG H H 1 8.23 . . 1 . . . . . . . . 4528 1 1140 . 1 1 117 117 ARG CA C 13 59.5 . . 1 . . . . . . . . 4528 1 1141 . 1 1 117 117 ARG HA H 1 4.19 . . 1 . . . . . . . . 4528 1 1142 . 1 1 117 117 ARG CB C 13 30.4 . . 1 . . . . . . . . 4528 1 1143 . 1 1 117 117 ARG HB2 H 1 2.20 . . 1 . . . . . . . . 4528 1 1144 . 1 1 117 117 ARG HB3 H 1 2.20 . . 1 . . . . . . . . 4528 1 1145 . 1 1 117 117 ARG CG C 13 28.4 . . 1 . . . . . . . . 4528 1 1146 . 1 1 117 117 ARG HG2 H 1 2.00 . . 2 . . . . . . . . 4528 1 1147 . 1 1 117 117 ARG HG3 H 1 1.77 . . 2 . . . . . . . . 4528 1 1148 . 1 1 117 117 ARG CD C 13 44.1 . . 1 . . . . . . . . 4528 1 1149 . 1 1 117 117 ARG HD2 H 1 3.35 . . 1 . . . . . . . . 4528 1 1150 . 1 1 117 117 ARG HD3 H 1 3.35 . . 1 . . . . . . . . 4528 1 1151 . 1 1 118 118 ALA N N 15 122.4 . . 1 . . . . . . . . 4528 1 1152 . 1 1 118 118 ALA H H 1 8.11 . . 1 . . . . . . . . 4528 1 1153 . 1 1 118 118 ALA CA C 13 54.9 . . 1 . . . . . . . . 4528 1 1154 . 1 1 118 118 ALA HA H 1 3.52 . . 1 . . . . . . . . 4528 1 1155 . 1 1 118 118 ALA HB1 H 1 1.01 . . 1 . . . . . . . . 4528 1 1156 . 1 1 118 118 ALA HB2 H 1 1.01 . . 1 . . . . . . . . 4528 1 1157 . 1 1 118 118 ALA HB3 H 1 1.01 . . 1 . . . . . . . . 4528 1 1158 . 1 1 118 118 ALA CB C 13 18.2 . . 1 . . . . . . . . 4528 1 1159 . 1 1 119 119 ILE N N 15 115.8 . . 1 . . . . . . . . 4528 1 1160 . 1 1 119 119 ILE H H 1 7.88 . . 1 . . . . . . . . 4528 1 1161 . 1 1 119 119 ILE CA C 13 64.4 . . 1 . . . . . . . . 4528 1 1162 . 1 1 119 119 ILE HA H 1 3.72 . . 1 . . . . . . . . 4528 1 1163 . 1 1 119 119 ILE CB C 13 38.0 . . 1 . . . . . . . . 4528 1 1164 . 1 1 119 119 ILE HB H 1 1.92 . . 1 . . . . . . . . 4528 1 1165 . 1 1 119 119 ILE HG21 H 1 0.87 . . 1 . . . . . . . . 4528 1 1166 . 1 1 119 119 ILE HG22 H 1 0.87 . . 1 . . . . . . . . 4528 1 1167 . 1 1 119 119 ILE HG23 H 1 0.87 . . 1 . . . . . . . . 4528 1 1168 . 1 1 119 119 ILE CG2 C 13 17.1 . . 1 . . . . . . . . 4528 1 1169 . 1 1 119 119 ILE CG1 C 13 29.1 . . 1 . . . . . . . . 4528 1 1170 . 1 1 119 119 ILE HG12 H 1 1.72 . . 2 . . . . . . . . 4528 1 1171 . 1 1 119 119 ILE HG13 H 1 1.14 . . 2 . . . . . . . . 4528 1 1172 . 1 1 119 119 ILE HD11 H 1 0.71 . . 1 . . . . . . . . 4528 1 1173 . 1 1 119 119 ILE HD12 H 1 0.71 . . 1 . . . . . . . . 4528 1 1174 . 1 1 119 119 ILE HD13 H 1 0.71 . . 1 . . . . . . . . 4528 1 1175 . 1 1 119 119 ILE CD1 C 13 14.2 . . 1 . . . . . . . . 4528 1 1176 . 1 1 120 120 SER N N 15 114.5 . . 1 . . . . . . . . 4528 1 1177 . 1 1 120 120 SER H H 1 8.03 . . 1 . . . . . . . . 4528 1 1178 . 1 1 120 120 SER CA C 13 60.2 . . 1 . . . . . . . . 4528 1 1179 . 1 1 120 120 SER HA H 1 4.35 . . 1 . . . . . . . . 4528 1 1180 . 1 1 120 120 SER CB C 13 63.5 . . 1 . . . . . . . . 4528 1 1181 . 1 1 120 120 SER HB2 H 1 4.00 . . 1 . . . . . . . . 4528 1 1182 . 1 1 120 120 SER HB3 H 1 4.00 . . 1 . . . . . . . . 4528 1 1183 . 1 1 121 121 HIS N N 15 119.7 . . 1 . . . . . . . . 4528 1 1184 . 1 1 121 121 HIS H H 1 8.12 . . 1 . . . . . . . . 4528 1 1185 . 1 1 121 121 HIS CA C 13 57.6 . . 1 . . . . . . . . 4528 1 1186 . 1 1 121 121 HIS HA H 1 4.47 . . 1 . . . . . . . . 4528 1 1187 . 1 1 121 121 HIS CB C 13 29.3 . . 1 . . . . . . . . 4528 1 1188 . 1 1 121 121 HIS HB2 H 1 3.21 . . 2 . . . . . . . . 4528 1 1189 . 1 1 121 121 HIS HB3 H 1 3.31 . . 2 . . . . . . . . 4528 1 1190 . 1 1 121 121 HIS CD2 C 13 120.1 . . 1 . . . . . . . . 4528 1 1191 . 1 1 121 121 HIS CE1 C 13 137.4 . . 1 . . . . . . . . 4528 1 1192 . 1 1 121 121 HIS HD2 H 1 6.76 . . 1 . . . . . . . . 4528 1 1193 . 1 1 121 121 HIS HE1 H 1 8.32 . . 1 . . . . . . . . 4528 1 1194 . 1 1 122 122 TYR N N 15 118.1 . . 1 . . . . . . . . 4528 1 1195 . 1 1 122 122 TYR H H 1 7.84 . . 1 . . . . . . . . 4528 1 1196 . 1 1 122 122 TYR CA C 13 58.7 . . 1 . . . . . . . . 4528 1 1197 . 1 1 122 122 TYR HA H 1 4.52 . . 1 . . . . . . . . 4528 1 1198 . 1 1 122 122 TYR CB C 13 38.6 . . 1 . . . . . . . . 4528 1 1199 . 1 1 122 122 TYR HB2 H 1 3.21 . . 2 . . . . . . . . 4528 1 1200 . 1 1 122 122 TYR HB3 H 1 2.99 . . 2 . . . . . . . . 4528 1 1201 . 1 1 122 122 TYR HD1 H 1 7.31 . . 1 . . . . . . . . 4528 1 1202 . 1 1 122 122 TYR HD2 H 1 7.31 . . 1 . . . . . . . . 4528 1 1203 . 1 1 122 122 TYR HE1 H 1 6.86 . . 1 . . . . . . . . 4528 1 1204 . 1 1 122 122 TYR HE2 H 1 6.86 . . 1 . . . . . . . . 4528 1 1205 . 1 1 122 122 TYR CD1 C 13 133.4 . . 1 . . . . . . . . 4528 1 1206 . 1 1 122 122 TYR CE1 C 13 118.2 . . 1 . . . . . . . . 4528 1 1207 . 1 1 123 123 GLN N N 15 121.2 . . 1 . . . . . . . . 4528 1 1208 . 1 1 123 123 GLN H H 1 7.95 . . 1 . . . . . . . . 4528 1 1209 . 1 1 123 123 GLN CA C 13 55.8 . . 1 . . . . . . . . 4528 1 1210 . 1 1 123 123 GLN HA H 1 4.36 . . 1 . . . . . . . . 4528 1 1211 . 1 1 123 123 GLN CB C 13 29.8 . . 1 . . . . . . . . 4528 1 1212 . 1 1 123 123 GLN HB2 H 1 2.15 . . 2 . . . . . . . . 4528 1 1213 . 1 1 123 123 GLN HB3 H 1 2.02 . . 2 . . . . . . . . 4528 1 1214 . 1 1 123 123 GLN CG C 13 33.8 . . 1 . . . . . . . . 4528 1 1215 . 1 1 123 123 GLN HG2 H 1 2.40 . . 1 . . . . . . . . 4528 1 1216 . 1 1 123 123 GLN HG3 H 1 2.40 . . 1 . . . . . . . . 4528 1 1217 . 1 1 124 124 GLU N N 15 127.5 . . 1 . . . . . . . . 4528 1 1218 . 1 1 124 124 GLU H H 1 7.99 . . 1 . . . . . . . . 4528 1 1219 . 1 1 124 124 GLU CA C 13 58.2 . . 1 . . . . . . . . 4528 1 1220 . 1 1 124 124 GLU HA H 1 4.11 . . 1 . . . . . . . . 4528 1 1221 . 1 1 124 124 GLU CB C 13 31.0 . . 1 . . . . . . . . 4528 1 1222 . 1 1 124 124 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 4528 1 1223 . 1 1 124 124 GLU HB3 H 1 1.96 . . 2 . . . . . . . . 4528 1 1224 . 1 1 124 124 GLU CG C 13 36.7 . . 1 . . . . . . . . 4528 1 1225 . 1 1 124 124 GLU HG2 H 1 2.30 . . 1 . . . . . . . . 4528 1 1226 . 1 1 124 124 GLU HG3 H 1 2.30 . . 1 . . . . . . . . 4528 1 stop_ save_