data_5819 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5819 _Entry.Title ; Complete 1H, 15N and 13C assignment of the soluble domain of the ba3 oxidase subunit II of Thermus thermophilus in the reduced state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-06 _Entry.Accession_date 2003-06-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Residues Val12, Ile13, Pro14 and Ala15 show two spin systems each, originating from the cis/trans isomer equilibrium of Pro14. ; _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 Marco Mukrasch . D. . 5819 2 Christian Luecke . . . 5819 3 Frank Loehr . . . 5819 4 Oliver Maneg . . . 5819 5 Bernd Ludwig . . . 5819 6 Heinz Rueterjans . . . 5819 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5819 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 938 5819 '13C chemical shifts' 572 5819 '15N chemical shifts' 141 5819 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 . . 2006-02-01 . update author 'add the author sequence code, and others' 5819 2 . . 2004-04-07 . original author 'original release' 5819 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6965 'same protein in oxidized state' 5819 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5819 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14752263 _Citation.Full_citation . _Citation.Title ; Letter to the editor: Complete 1H, 15N, and 13C assignment of the soluble domain of the ba3 oxidase subunit II of Thermus thermophilus in the reduced state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 3 _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 297 _Citation.Page_last 298 _Citation.Year 2004 _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 Marco Mukrasch . D. . 5819 1 2 Christian Luecke . . . 5819 1 3 Frank Loehr . . . 5819 1 4 Oliver Maneg . . . 5819 1 5 Bernd Ludwig . . . 5819 1 6 Heinz Rueterjans . . . 5819 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CuA center' 5819 1 'prolyl cis/trans isomerization' 5819 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 5819 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8639488 _Citation.Full_citation ; Slutter CE, Sanders D, Wittung P, Malmstrom BG, Aasa R, Richards JH, Gray HB, Fee JA. Water-soluble, recombinant CuA-domain of the cytochrome ba3 subunit II from Thermus thermophilus. Biochemistry. 1996 Mar 19;35(11):3387-95. ; _Citation.Title 'Water-soluble, recombinant CuA-domain of the cytochrome ba3 subunit II from Thermus thermophilus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 35 _Citation.Journal_issue 11 _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 3387 _Citation.Page_last 3395 _Citation.Year 1996 _Citation.Details ; Recently, the genes of cytochrome ba3 from thermus thermophilus [Keightley, J.A., et al. (1995) J. Biol. Chem. 270, 20345-20358], a homolog of the heme-copper oxidase family, have been cloned. We report here expression of a truncated gene, encoding the copper A (CuA) domain of cytochrome ba3, that is regulated by a T7 RNA polymerase promoter in Escherichia coli. The CuA-containing domain is purified in high yields as a water-soluble, thermostable, purple-colored protein. Copper analysis by chemical assay, mass spectrometry, X-ray fluorescence, and EPR spin quantification show that this protein contains two copper ions bound in a mixed-valence state, indicating that the CuA site in cytochrome ba3, is a binuclear center. The absorption spectrum of the CuA site, free of the heme interference in cytochrome ba3, is similar to the spectra of other soluble fragments from the aa3-type oxidase of Parachccus denitrificans [Lappalainen, P., et al. (1993) J. Biol Chem. 268, 26416-26421] and the caa3-type oxidase of Bacillus subtilis [von Wachenfeldt, C. et al. (1994) FEBS Lett. 340, 109-113]. There are intense bands at 480 nm (3100 M(-1) cm(-1)) and 530 nm (3200 M(-1) cm(-1)), a band in the near -IR centered at 790 nm (1900 M(-1) cn(-1)), and a weaker band at 363 nm (1300M(-1) cm(-1)). The visible CD spectrum shows a positive-going band at 460 nm and a negative-going band at 527 nm, the opposite signs of which may result from the binuclear nature of the site. The secondary structure prediction from the far-UV CD spectrum indicates that this domain is predominantly beta-sheet, in agreement with the recent X-ray structure reported for the complete P. denitrificans cytochrome aa3 molecule [Iwata, S., et al. (1995) Nature 376, 660-669] and the engineered, purple CyoA protein [Wilmanns, M., et al. (1996) Proc. Natl Acad. Sci. U.S.A. 92, 11955-11959]. However, the thermostability of the fragment described here (Tm approximately 80 degrees C) and the stable binding of copper over a broad pH range (pH 3-9) suggest this protein may be uniquely suitable for detailed physical-chemical study. ; 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 'C. E.' Slutter C. E. . 5819 2 2 D. Sanders D. . . 5819 2 3 P. Wittung P. . . 5819 2 4 'B. G.' Malmstrom B. G. . 5819 2 5 R. Aasa R. . . 5819 2 6 'J. H.' Richards J. H. . 5819 2 7 'H. B.' Gray H. B. . 5819 2 8 'J. A.' Fee J. A. . 5819 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CuA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CuA _Assembly.Entry_ID 5819 _Assembly.ID 1 _Assembly.Name 'CuA domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 15063 _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 5819 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 'CuA domain' 1 $CuA . . . native . . . . . 5819 1 2 'COPPER (I) ION, 1' 2 $CU1 . . . native . . . . . 5819 1 3 'COPPER (I) ION, 2' 2 $CU1 . . . native . . . . . 5819 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 HIS 125 125 ND1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 2 coordination single . 1 . 1 GLN 119 119 OE1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 3 coordination single . 1 . 1 CYS 117 117 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 4 coordination single . 1 . 1 CYS 121 121 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 5 coordination single . 1 . 1 HIS 82 82 ND1 . 3 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 6 coordination single . 1 . 1 MET 128 128 SD . 3 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 7 coordination single . 1 . 1 CYS 117 117 SG . 3 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 8 coordination single . 1 . 1 CYS 121 121 SG . 3 . 2 CU1 1 1 CU . . . . . . . . . . 5819 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1EHK . . . . . ; Residues 2-33, including the N-terminal transmembrane anchor, were cut out in the soluble CuA domain. ; 5819 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CuA domain' system 5819 1 CuA abbreviation 5819 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer protein' 5819 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CuA _Entity.Sf_category entity _Entity.Sf_framecode CuA _Entity.Entry_ID 5819 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CuA domain' _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 ; MAYTLATHTAGVIPAGKLER VDPTTVRQEGPWADPAQAVV QTGPNQYTVYVLAFAFGYQP NPIEVPQGAEIVFKITSPDV IHGFHVEGTNINVEVLPGEV STVRYTFKRPGEYRIICNQY CGLGHQNMFGTIVVKE ; _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 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18081 . apoCuA_polypeptide . . . . . 91.91 126 100.00 100.00 3.05e-85 . . . . 5819 1 2 no BMRB 6965 . CuA . . . . . 100.00 136 100.00 100.00 6.46e-94 . . . . 5819 1 3 no PDB 1EHK . "Crystal Structure Of The Aberrant Ba3-Cytochrome-C Oxidase From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 4 no PDB 1XME . "Structure Of Recombinant Cytochrome Ba3 Oxidase From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 5 no PDB 2CUA . "The Cua Domain Of Cytochrome Ba3 From Thermus Thermophilus" . . . . . 99.26 135 100.00 100.00 5.74e-93 . . . . 5819 1 6 no PDB 2FWL . "The Cytochrome C552CUA COMPLEX FROM THERMUS THERMOPHILUS" . . . . . 100.00 136 100.00 100.00 6.46e-94 . . . . 5819 1 7 no PDB 2LLN . "Solution Structure Of Thermus Thermophilus Apo-Cua" . . . . . 91.91 126 100.00 100.00 3.05e-85 . . . . 5819 1 8 no PDB 2QPD . "An Unexpected Outcome Of Surface-Engineering An Integral Membrane Protein: Improved Crystallization Of Cytochrome Ba3 Oxidase F" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 9 no PDB 2QPE . "An Unexpected Outcome Of Surface-Engineering An Integral Membrane Protein: Improved Crystallization Of Cytochrome Ba3 Oxidase F" . . . . . 100.00 168 99.26 100.00 1.09e-93 . . . . 5819 1 10 no PDB 3BVD . "Structure Of Surface-Engineered Cytochrome Ba3 Oxidase From Thermus Thermophilus Under Xenon Pressure, 100psi 5min" . . . . . 100.00 168 99.26 100.00 1.09e-93 . . . . 5819 1 11 no PDB 3EH3 . "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" . . . . . 100.00 166 99.26 100.00 1.76e-93 . . . . 5819 1 12 no PDB 3EH4 . "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" . . . . . 100.00 166 99.26 100.00 1.76e-93 . . . . 5819 1 13 no PDB 3EH5 . "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" . . . . . 100.00 166 99.26 100.00 1.76e-93 . . . . 5819 1 14 no PDB 3QJQ . "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 15 no PDB 3QJR . "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 16 no PDB 3QJS . "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" . . . . . 100.00 168 99.26 100.00 1.09e-93 . . . . 5819 1 17 no PDB 3QJT . "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" . . . . . 100.00 168 99.26 100.00 1.09e-93 . . . . 5819 1 18 no PDB 3QJU . "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 19 no PDB 3QJV . "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 20 no PDB 3S33 . "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 10s After Xe Depressurization" . . . . . 100.00 166 99.26 100.00 1.52e-93 . . . . 5819 1 21 no PDB 3S38 . "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 30s After Xe Depressurization" . . . . . 100.00 166 99.26 100.00 1.52e-93 . . . . 5819 1 22 no PDB 3S39 . "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 60s After Xe Depressurization" . . . . . 100.00 166 99.26 100.00 1.52e-93 . . . . 5819 1 23 no PDB 3S3A . "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 120s After Xe Depressurization" . . . . . 100.00 166 99.26 100.00 1.52e-93 . . . . 5819 1 24 no PDB 3S3B . "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 240s After Xe Depressurization" . . . . . 100.00 166 99.26 100.00 1.52e-93 . . . . 5819 1 25 no PDB 3S3C . "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 360s After Xe Depressurization" . . . . . 100.00 166 99.26 100.00 1.52e-93 . . . . 5819 1 26 no PDB 3S3D . "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 480s After Xe Depressurization" . . . . . 100.00 166 99.26 100.00 1.52e-93 . . . . 5819 1 27 no PDB 3S8F . "1.8 A Structure Of Ba3 Cytochrome C Oxidase From Thermus Thermophilus In Lipid Environment" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 28 no PDB 3S8G . "1.8 A Structure Of Ba3 Cytochrome C Oxidase Mutant (A120f) From Thermus Thermophilus In Lipid Environment" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 29 no PDB 4FA7 . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant A204f From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 30 no PDB 4FAA . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant A120f+a204f From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 31 no PDB 4G70 . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236t From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 32 no PDB 4G71 . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236n From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 33 no PDB 4G72 . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236m From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 34 no PDB 4G7Q . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236l From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 35 no PDB 4G7R . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236a From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 36 no PDB 4G7S . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236i From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 37 no PDB 4GP4 . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133f From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 38 no PDB 4GP5 . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133w From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 39 no PDB 4GP8 . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133w+t231f From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 40 no PDB 4N4Y . "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant G232v From Thermus Thermophilus" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 41 no DBJ BAD70957 . "ba3-type cytochrome c oxidase polypeptide II [Thermus thermophilus HB8]" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 42 no GB AAB00369 . "cytochrome oxidase II [Thermus thermophilus HB8]" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 43 no GB AAS81115 . "subunit II of C(O/B)3-type cytochrome c oxidase [Thermus thermophilus HB27]" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 44 no GB AFH38826 . "heme/copper-type cytochrome/quinol oxidase, subunit 2 [Thermus thermophilus JL-18]" . . . . . 100.00 168 98.53 99.26 5.90e-93 . . . . 5819 1 45 no REF WP_011173203 . "cytochrome C oxidase subunit II [Thermus thermophilus]" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 46 no REF WP_014629505 . "cytochrome C oxidase subunit II [Thermus thermophilus]" . . . . . 100.00 168 98.53 99.26 5.90e-93 . . . . 5819 1 47 no REF YP_004742 . "subunit II of C(O/B)3-type cytochrome c oxidase [Thermus thermophilus HB27]" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 48 no REF YP_006058612 . "heme/copper-type cytochrome/quinol oxidase subunit 2 [Thermus thermophilus JL-18]" . . . . . 100.00 168 98.53 99.26 5.90e-93 . . . . 5819 1 49 no REF YP_144400 . "ba3-type cytochrome C oxidase polypeptide II [Thermus thermophilus HB8]" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 50 no SP P98052 . "RecName: Full=Cytochrome c oxidase subunit 2; AltName: Full=Cytochrome c ba(3) subunit II; AltName: Full=Cytochrome c oxidase p" . . . . . 99.26 135 100.00 100.00 5.74e-93 . . . . 5819 1 51 no SP Q5SJ80 . "RecName: Full=Cytochrome c oxidase subunit 2; AltName: Full=Cytochrome c ba(3) subunit II; AltName: Full=Cytochrome c oxidase p" . . . . . 100.00 168 99.26 100.00 1.25e-93 . . . . 5819 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CuA domain' common 5819 1 CuA abbreviation 5819 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 33 MET . 5819 1 2 34 ALA . 5819 1 3 35 TYR . 5819 1 4 36 THR . 5819 1 5 37 LEU . 5819 1 6 38 ALA . 5819 1 7 39 THR . 5819 1 8 40 HIS . 5819 1 9 41 THR . 5819 1 10 42 ALA . 5819 1 11 43 GLY . 5819 1 12 44 VAL . 5819 1 13 45 ILE . 5819 1 14 46 PRO . 5819 1 15 47 ALA . 5819 1 16 48 GLY . 5819 1 17 49 LYS . 5819 1 18 50 LEU . 5819 1 19 51 GLU . 5819 1 20 52 ARG . 5819 1 21 53 VAL . 5819 1 22 54 ASP . 5819 1 23 55 PRO . 5819 1 24 56 THR . 5819 1 25 57 THR . 5819 1 26 58 VAL . 5819 1 27 59 ARG . 5819 1 28 60 GLN . 5819 1 29 61 GLU . 5819 1 30 62 GLY . 5819 1 31 63 PRO . 5819 1 32 64 TRP . 5819 1 33 65 ALA . 5819 1 34 66 ASP . 5819 1 35 67 PRO . 5819 1 36 68 ALA . 5819 1 37 69 GLN . 5819 1 38 70 ALA . 5819 1 39 71 VAL . 5819 1 40 72 VAL . 5819 1 41 73 GLN . 5819 1 42 74 THR . 5819 1 43 75 GLY . 5819 1 44 76 PRO . 5819 1 45 77 ASN . 5819 1 46 78 GLN . 5819 1 47 79 TYR . 5819 1 48 80 THR . 5819 1 49 81 VAL . 5819 1 50 82 TYR . 5819 1 51 83 VAL . 5819 1 52 84 LEU . 5819 1 53 85 ALA . 5819 1 54 86 PHE . 5819 1 55 87 ALA . 5819 1 56 88 PHE . 5819 1 57 89 GLY . 5819 1 58 90 TYR . 5819 1 59 91 GLN . 5819 1 60 92 PRO . 5819 1 61 93 ASN . 5819 1 62 94 PRO . 5819 1 63 95 ILE . 5819 1 64 96 GLU . 5819 1 65 97 VAL . 5819 1 66 98 PRO . 5819 1 67 99 GLN . 5819 1 68 100 GLY . 5819 1 69 101 ALA . 5819 1 70 102 GLU . 5819 1 71 103 ILE . 5819 1 72 104 VAL . 5819 1 73 105 PHE . 5819 1 74 106 LYS . 5819 1 75 107 ILE . 5819 1 76 108 THR . 5819 1 77 109 SER . 5819 1 78 110 PRO . 5819 1 79 111 ASP . 5819 1 80 112 VAL . 5819 1 81 113 ILE . 5819 1 82 114 HIS . 5819 1 83 115 GLY . 5819 1 84 116 PHE . 5819 1 85 117 HIS . 5819 1 86 118 VAL . 5819 1 87 119 GLU . 5819 1 88 120 GLY . 5819 1 89 121 THR . 5819 1 90 122 ASN . 5819 1 91 123 ILE . 5819 1 92 124 ASN . 5819 1 93 125 VAL . 5819 1 94 126 GLU . 5819 1 95 127 VAL . 5819 1 96 128 LEU . 5819 1 97 129 PRO . 5819 1 98 130 GLY . 5819 1 99 131 GLU . 5819 1 100 132 VAL . 5819 1 101 133 SER . 5819 1 102 134 THR . 5819 1 103 135 VAL . 5819 1 104 136 ARG . 5819 1 105 137 TYR . 5819 1 106 138 THR . 5819 1 107 139 PHE . 5819 1 108 140 LYS . 5819 1 109 141 ARG . 5819 1 110 142 PRO . 5819 1 111 143 GLY . 5819 1 112 144 GLU . 5819 1 113 145 TYR . 5819 1 114 146 ARG . 5819 1 115 147 ILE . 5819 1 116 148 ILE . 5819 1 117 149 CYS . 5819 1 118 150 ASN . 5819 1 119 151 GLN . 5819 1 120 152 TYR . 5819 1 121 153 CYS . 5819 1 122 154 GLY . 5819 1 123 155 LEU . 5819 1 124 156 GLY . 5819 1 125 157 HIS . 5819 1 126 158 GLN . 5819 1 127 159 ASN . 5819 1 128 160 MET . 5819 1 129 161 PHE . 5819 1 130 162 GLY . 5819 1 131 163 THR . 5819 1 132 164 ILE . 5819 1 133 165 VAL . 5819 1 134 166 VAL . 5819 1 135 167 LYS . 5819 1 136 168 GLU . 5819 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 5819 1 . ALA 2 2 5819 1 . TYR 3 3 5819 1 . THR 4 4 5819 1 . LEU 5 5 5819 1 . ALA 6 6 5819 1 . THR 7 7 5819 1 . HIS 8 8 5819 1 . THR 9 9 5819 1 . ALA 10 10 5819 1 . GLY 11 11 5819 1 . VAL 12 12 5819 1 . ILE 13 13 5819 1 . PRO 14 14 5819 1 . ALA 15 15 5819 1 . GLY 16 16 5819 1 . LYS 17 17 5819 1 . LEU 18 18 5819 1 . GLU 19 19 5819 1 . ARG 20 20 5819 1 . VAL 21 21 5819 1 . ASP 22 22 5819 1 . PRO 23 23 5819 1 . THR 24 24 5819 1 . THR 25 25 5819 1 . VAL 26 26 5819 1 . ARG 27 27 5819 1 . GLN 28 28 5819 1 . GLU 29 29 5819 1 . GLY 30 30 5819 1 . PRO 31 31 5819 1 . TRP 32 32 5819 1 . ALA 33 33 5819 1 . ASP 34 34 5819 1 . PRO 35 35 5819 1 . ALA 36 36 5819 1 . GLN 37 37 5819 1 . ALA 38 38 5819 1 . VAL 39 39 5819 1 . VAL 40 40 5819 1 . GLN 41 41 5819 1 . THR 42 42 5819 1 . GLY 43 43 5819 1 . PRO 44 44 5819 1 . ASN 45 45 5819 1 . GLN 46 46 5819 1 . TYR 47 47 5819 1 . THR 48 48 5819 1 . VAL 49 49 5819 1 . TYR 50 50 5819 1 . VAL 51 51 5819 1 . LEU 52 52 5819 1 . ALA 53 53 5819 1 . PHE 54 54 5819 1 . ALA 55 55 5819 1 . PHE 56 56 5819 1 . GLY 57 57 5819 1 . TYR 58 58 5819 1 . GLN 59 59 5819 1 . PRO 60 60 5819 1 . ASN 61 61 5819 1 . PRO 62 62 5819 1 . ILE 63 63 5819 1 . GLU 64 64 5819 1 . VAL 65 65 5819 1 . PRO 66 66 5819 1 . GLN 67 67 5819 1 . GLY 68 68 5819 1 . ALA 69 69 5819 1 . GLU 70 70 5819 1 . ILE 71 71 5819 1 . VAL 72 72 5819 1 . PHE 73 73 5819 1 . LYS 74 74 5819 1 . ILE 75 75 5819 1 . THR 76 76 5819 1 . SER 77 77 5819 1 . PRO 78 78 5819 1 . ASP 79 79 5819 1 . VAL 80 80 5819 1 . ILE 81 81 5819 1 . HIS 82 82 5819 1 . GLY 83 83 5819 1 . PHE 84 84 5819 1 . HIS 85 85 5819 1 . VAL 86 86 5819 1 . GLU 87 87 5819 1 . GLY 88 88 5819 1 . THR 89 89 5819 1 . ASN 90 90 5819 1 . ILE 91 91 5819 1 . ASN 92 92 5819 1 . VAL 93 93 5819 1 . GLU 94 94 5819 1 . VAL 95 95 5819 1 . LEU 96 96 5819 1 . PRO 97 97 5819 1 . GLY 98 98 5819 1 . GLU 99 99 5819 1 . VAL 100 100 5819 1 . SER 101 101 5819 1 . THR 102 102 5819 1 . VAL 103 103 5819 1 . ARG 104 104 5819 1 . TYR 105 105 5819 1 . THR 106 106 5819 1 . PHE 107 107 5819 1 . LYS 108 108 5819 1 . ARG 109 109 5819 1 . PRO 110 110 5819 1 . GLY 111 111 5819 1 . GLU 112 112 5819 1 . TYR 113 113 5819 1 . ARG 114 114 5819 1 . ILE 115 115 5819 1 . ILE 116 116 5819 1 . CYS 117 117 5819 1 . ASN 118 118 5819 1 . GLN 119 119 5819 1 . TYR 120 120 5819 1 . CYS 121 121 5819 1 . GLY 122 122 5819 1 . LEU 123 123 5819 1 . GLY 124 124 5819 1 . HIS 125 125 5819 1 . GLN 126 126 5819 1 . ASN 127 127 5819 1 . MET 128 128 5819 1 . PHE 129 129 5819 1 . GLY 130 130 5819 1 . THR 131 131 5819 1 . ILE 132 132 5819 1 . VAL 133 133 5819 1 . VAL 134 134 5819 1 . LYS 135 135 5819 1 . GLU 136 136 5819 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 5819 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _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 CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _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 . CU1 . 5819 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 5819 _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 $CuA . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Eubacteria . Thermus thermophilus HB8 . . . . . . . 27634 . . . . . . . cbaB . . . . 5819 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 5819 _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 $CuA . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pMA10 . . . . . . 5819 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 5819 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 27 13:15:34 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 [Cu+] SMILES ACDLabs 10.04 5819 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 5819 CU1 [Cu+] SMILES CACTVS 3.341 5819 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5819 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 5819 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 5819 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 5819 CU1 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 copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 5819 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5819 CU1 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 CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5819 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5819 _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 'CuA domain' '[U-98% 15N]' . . 1 $CuA . . 1.2 . . mM . . . . 5819 1 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 5819 1 3 ascorbate . . . . . . . 5 . . mM . . . . 5819 1 4 Pefabloc . . . . . . . 0.1 . . mM . . . . 5819 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5819 _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 'CuA domain' '[U-99% 13C; U-98% 15N]' . . 1 $CuA . . 0.9 . . mM . . . . 5819 2 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 5819 2 3 ascorbate . . . . . . . 10 . . mM . . . . 5819 2 4 Pefabloc . . . . . . . 0.1 . . mM . . . . 5819 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5819 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CuA domain' . . . 1 $CuA . . 2.0 . . mM . . . . 5819 3 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 5819 3 3 ascorbate . . . . . . . 5 . . mM . . . . 5819 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5819 _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 6.0 0.1 na 5819 1 temperature 298 0.1 K 5819 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5819 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 5819 1 'data processing' 5819 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 5819 _Software.ID 2 _Software.Name AURELIA _Software.Version 2.7.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5819 2 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 5819 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5819 _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 . 600 . . . 5819 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 5819 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 2 '1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 3 '15N-1H TROSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 4 '15N-1H TROSY-HNCO' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 5 '15N-1H TROSY-HNCACB' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 6 (H)CC(CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 7 H(CC)(CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 8 (HACA)CO(CA)NH . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 9 (HM)CMC(CM)HM . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 10 CT-13C-HSQC . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 11 13C-1H-TROSY-HCD(CG)CB . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 1 12 '15N-1H HMBC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5819 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 5819 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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 5819 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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 5819 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15N-1H TROSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N-1H TROSY-HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N-1H TROSY-HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name (H)CC(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name H(CC)(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name (HACA)CO(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name (HM)CMC(CM)HM _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name CT-13C-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 13C-1H-TROSY-HCD(CG)CB _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_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5819 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '15N-1H HMBC' _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 5819 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5819 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5819 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5819 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5819 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The chemical shift values of residues Val12, Ile13, Pro14 and Ala15 correspond to the trans isomer form of Pro14. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-1H TOCSY' . . . 5819 1 2 '1H-1H NOESY' . . . 5819 1 3 '15N-1H TROSY' . . . 5819 1 4 '15N-1H TROSY-HNCO' . . . 5819 1 5 '15N-1H TROSY-HNCACB' . . . 5819 1 6 (H)CC(CO)NH-TOCSY . . . 5819 1 7 H(CC)(CO)NH-TOCSY . . . 5819 1 8 (HACA)CO(CA)NH . . . 5819 1 9 (HM)CMC(CM)HM . . . 5819 1 10 CT-13C-HSQC . . . 5819 1 11 13C-1H-TROSY-HCD(CG)CB . . . 5819 1 12 '15N-1H HMBC' . . . 5819 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 3 3 TYR HA H 1 4.67 0.01 . 1 . . . . 35 . . . 5819 1 2 . 1 1 3 3 TYR HB2 H 1 3.03 0.01 . 2 . . . . 35 . . . 5819 1 3 . 1 1 3 3 TYR HB3 H 1 2.95 0.01 . 2 . . . . 35 . . . 5819 1 4 . 1 1 3 3 TYR C C 13 175.5 0.1 . 1 . . . . 35 . . . 5819 1 5 . 1 1 3 3 TYR CA C 13 57.7 0.1 . 1 . . . . 35 . . . 5819 1 6 . 1 1 3 3 TYR CB C 13 38.6 0.1 . 1 . . . . 35 . . . 5819 1 7 . 1 1 3 3 TYR HD1 H 1 7.11 0.01 . 1 . . . . 35 . . . 5819 1 8 . 1 1 3 3 TYR HD2 H 1 7.11 0.01 . 1 . . . . 35 . . . 5819 1 9 . 1 1 3 3 TYR HE1 H 1 6.81 0.01 . 1 . . . . 35 . . . 5819 1 10 . 1 1 3 3 TYR HE2 H 1 6.81 0.01 . 1 . . . . 35 . . . 5819 1 11 . 1 1 4 4 THR H H 1 8.13 0.01 . 1 . . . . 36 . . . 5819 1 12 . 1 1 4 4 THR HA H 1 4.30 0.01 . 1 . . . . 36 . . . 5819 1 13 . 1 1 4 4 THR HG21 H 1 1.14 0.01 . 1 . . . . 36 . . . 5819 1 14 . 1 1 4 4 THR HG22 H 1 1.14 0.01 . 1 . . . . 36 . . . 5819 1 15 . 1 1 4 4 THR HG23 H 1 1.14 0.01 . 1 . . . . 36 . . . 5819 1 16 . 1 1 4 4 THR C C 13 173.6 0.1 . 1 . . . . 36 . . . 5819 1 17 . 1 1 4 4 THR CA C 13 61.1 0.1 . 1 . . . . 36 . . . 5819 1 18 . 1 1 4 4 THR CB C 13 69.9 0.1 . 1 . . . . 36 . . . 5819 1 19 . 1 1 4 4 THR CG2 C 13 21.3 0.1 . 1 . . . . 36 . . . 5819 1 20 . 1 1 4 4 THR N N 15 118.1 0.1 . 1 . . . . 36 . . . 5819 1 21 . 1 1 5 5 LEU H H 1 8.19 0.01 . 1 . . . . 37 . . . 5819 1 22 . 1 1 5 5 LEU HA H 1 4.27 0.01 . 1 . . . . 37 . . . 5819 1 23 . 1 1 5 5 LEU HB2 H 1 1.67 0.01 . 9 . . . . 37 . . . 5819 1 24 . 1 1 5 5 LEU HB3 H 1 1.63 0.01 . 9 . . . . 37 . . . 5819 1 25 . 1 1 5 5 LEU HG H 1 1.65 0.01 . 1 . . . . 37 . . . 5819 1 26 . 1 1 5 5 LEU HD11 H 1 0.96 0.01 . 2 . . . . 37 . . . 5819 1 27 . 1 1 5 5 LEU HD12 H 1 0.96 0.01 . 2 . . . . 37 . . . 5819 1 28 . 1 1 5 5 LEU HD13 H 1 0.96 0.01 . 2 . . . . 37 . . . 5819 1 29 . 1 1 5 5 LEU HD21 H 1 0.88 0.01 . 2 . . . . 37 . . . 5819 1 30 . 1 1 5 5 LEU HD22 H 1 0.88 0.01 . 2 . . . . 37 . . . 5819 1 31 . 1 1 5 5 LEU HD23 H 1 0.88 0.01 . 2 . . . . 37 . . . 5819 1 32 . 1 1 5 5 LEU C C 13 177.0 0.1 . 1 . . . . 37 . . . 5819 1 33 . 1 1 5 5 LEU CA C 13 55.0 0.1 . 1 . . . . 37 . . . 5819 1 34 . 1 1 5 5 LEU CB C 13 42.3 0.1 . 1 . . . . 37 . . . 5819 1 35 . 1 1 5 5 LEU CG C 13 27.0 0.1 . 1 . . . . 37 . . . 5819 1 36 . 1 1 5 5 LEU CD1 C 13 24.5 0.1 . 2 . . . . 37 . . . 5819 1 37 . 1 1 5 5 LEU CD2 C 13 23.6 0.1 . 2 . . . . 37 . . . 5819 1 38 . 1 1 5 5 LEU N N 15 125.1 0.1 . 1 . . . . 37 . . . 5819 1 39 . 1 1 6 6 ALA H H 1 8.34 0.01 . 1 . . . . 38 . . . 5819 1 40 . 1 1 6 6 ALA HA H 1 4.35 0.01 . 1 . . . . 38 . . . 5819 1 41 . 1 1 6 6 ALA HB1 H 1 1.38 0.01 . 1 . . . . 38 . . . 5819 1 42 . 1 1 6 6 ALA HB2 H 1 1.38 0.01 . 1 . . . . 38 . . . 5819 1 43 . 1 1 6 6 ALA HB3 H 1 1.38 0.01 . 1 . . . . 38 . . . 5819 1 44 . 1 1 6 6 ALA C C 13 177.7 0.1 . 1 . . . . 38 . . . 5819 1 45 . 1 1 6 6 ALA CA C 13 52.3 0.1 . 1 . . . . 38 . . . 5819 1 46 . 1 1 6 6 ALA CB C 13 19.1 0.1 . 1 . . . . 38 . . . 5819 1 47 . 1 1 6 6 ALA N N 15 125.3 0.1 . 1 . . . . 38 . . . 5819 1 48 . 1 1 7 7 THR H H 1 8.04 0.01 . 1 . . . . 39 . . . 5819 1 49 . 1 1 7 7 THR HA H 1 4.27 0.01 . 1 . . . . 39 . . . 5819 1 50 . 1 1 7 7 THR HB H 1 4.11 0.01 . 9 . . . . 39 . . . 5819 1 51 . 1 1 7 7 THR HG21 H 1 1.17 0.01 . 1 . . . . 39 . . . 5819 1 52 . 1 1 7 7 THR HG22 H 1 1.17 0.01 . 1 . . . . 39 . . . 5819 1 53 . 1 1 7 7 THR HG23 H 1 1.17 0.01 . 1 . . . . 39 . . . 5819 1 54 . 1 1 7 7 THR C C 13 174.4 0.1 . 1 . . . . 39 . . . 5819 1 55 . 1 1 7 7 THR CA C 13 61.7 0.1 . 1 . . . . 39 . . . 5819 1 56 . 1 1 7 7 THR CB C 13 69.5 0.1 . 1 . . . . 39 . . . 5819 1 57 . 1 1 7 7 THR CG2 C 13 21.3 0.1 . 1 . . . . 39 . . . 5819 1 58 . 1 1 7 7 THR N N 15 112.7 0.1 . 1 . . . . 39 . . . 5819 1 59 . 1 1 8 8 HIS H H 1 8.37 0.01 . 1 . . . . 40 . . . 5819 1 60 . 1 1 8 8 HIS HA H 1 4.75 0.01 . 1 . . . . 40 . . . 5819 1 61 . 1 1 8 8 HIS HB2 H 1 3.19 0.01 . 2 . . . . 40 . . . 5819 1 62 . 1 1 8 8 HIS HB3 H 1 3.13 0.01 . 2 . . . . 40 . . . 5819 1 63 . 1 1 8 8 HIS HD2 H 1 7.13 0.01 . 1 . . . . 40 . . . 5819 1 64 . 1 1 8 8 HIS HE1 H 1 8.13 0.01 . 1 . . . . 40 . . . 5819 1 65 . 1 1 8 8 HIS C C 13 175.2 0.1 . 1 . . . . 40 . . . 5819 1 66 . 1 1 8 8 HIS CA C 13 56.0 0.1 . 1 . . . . 40 . . . 5819 1 67 . 1 1 8 8 HIS CB C 13 30.3 0.1 . 1 . . . . 40 . . . 5819 1 68 . 1 1 8 8 HIS CG C 13 133.0 0.1 . 1 . . . . 40 . . . 5819 1 69 . 1 1 8 8 HIS CD2 C 13 119.8 0.1 . 1 . . . . 40 . . . 5819 1 70 . 1 1 8 8 HIS CE1 C 13 137.6 0.1 . 1 . . . . 40 . . . 5819 1 71 . 1 1 8 8 HIS N N 15 121.4 0.1 . 1 . . . . 40 . . . 5819 1 72 . 1 1 8 8 HIS ND1 N 15 203.4 0.1 . 1 . . . . 40 . . . 5819 1 73 . 1 1 8 8 HIS NE2 N 15 177.5 0.1 . 1 . . . . 40 . . . 5819 1 74 . 1 1 9 9 THR H H 1 8.14 0.01 . 1 . . . . 41 . . . 5819 1 75 . 1 1 9 9 THR HA H 1 4.30 0.01 . 1 . . . . 41 . . . 5819 1 76 . 1 1 9 9 THR HB H 1 4.16 0.01 . 9 . . . . 41 . . . 5819 1 77 . 1 1 9 9 THR HG21 H 1 1.17 0.01 . 1 . . . . 41 . . . 5819 1 78 . 1 1 9 9 THR HG22 H 1 1.17 0.01 . 1 . . . . 41 . . . 5819 1 79 . 1 1 9 9 THR HG23 H 1 1.17 0.01 . 1 . . . . 41 . . . 5819 1 80 . 1 1 9 9 THR C C 13 174.4 0.1 . 1 . . . . 41 . . . 5819 1 81 . 1 1 9 9 THR CA C 13 61.6 0.1 . 1 . . . . 41 . . . 5819 1 82 . 1 1 9 9 THR CB C 13 69.9 0.1 . 1 . . . . 41 . . . 5819 1 83 . 1 1 9 9 THR CG2 C 13 21.3 0.1 . 1 . . . . 41 . . . 5819 1 84 . 1 1 9 9 THR N N 15 116.0 0.1 . 1 . . . . 41 . . . 5819 1 85 . 1 1 10 10 ALA H H 1 8.37 0.01 . 1 . . . . 42 . . . 5819 1 86 . 1 1 10 10 ALA HA H 1 4.33 0.01 . 1 . . . . 42 . . . 5819 1 87 . 1 1 10 10 ALA HB1 H 1 1.41 0.01 . 1 . . . . 42 . . . 5819 1 88 . 1 1 10 10 ALA HB2 H 1 1.41 0.01 . 1 . . . . 42 . . . 5819 1 89 . 1 1 10 10 ALA HB3 H 1 1.41 0.01 . 1 . . . . 42 . . . 5819 1 90 . 1 1 10 10 ALA C C 13 178.0 0.1 . 1 . . . . 42 . . . 5819 1 91 . 1 1 10 10 ALA CA C 13 52.6 0.1 . 1 . . . . 42 . . . 5819 1 92 . 1 1 10 10 ALA CB C 13 19.1 0.1 . 1 . . . . 42 . . . 5819 1 93 . 1 1 10 10 ALA N N 15 126.7 0.1 . 1 . . . . 42 . . . 5819 1 94 . 1 1 11 11 GLY H H 1 8.36 0.01 . 1 . . . . 43 . . . 5819 1 95 . 1 1 11 11 GLY HA2 H 1 3.96 0.01 . 1 . . . . 43 . . . 5819 1 96 . 1 1 11 11 GLY HA3 H 1 3.96 0.01 . 1 . . . . 43 . . . 5819 1 97 . 1 1 11 11 GLY C C 13 173.7 0.1 . 1 . . . . 43 . . . 5819 1 98 . 1 1 11 11 GLY CA C 13 45.0 0.1 . 1 . . . . 43 . . . 5819 1 99 . 1 1 11 11 GLY N N 15 108.3 0.1 . 1 . . . . 43 . . . 5819 1 100 . 1 1 12 12 VAL H H 1 7.95 0.01 . 1 . . . . 44 . . . 5819 1 101 . 1 1 12 12 VAL HA H 1 4.11 0.01 . 1 . . . . 44 . . . 5819 1 102 . 1 1 12 12 VAL HB H 1 2.02 0.01 . 1 . . . . 44 . . . 5819 1 103 . 1 1 12 12 VAL HG11 H 1 0.88 0.01 . 2 . . . . 44 . . . 5819 1 104 . 1 1 12 12 VAL HG12 H 1 0.88 0.01 . 2 . . . . 44 . . . 5819 1 105 . 1 1 12 12 VAL HG13 H 1 0.88 0.01 . 2 . . . . 44 . . . 5819 1 106 . 1 1 12 12 VAL HG21 H 1 0.90 0.01 . 2 . . . . 44 . . . 5819 1 107 . 1 1 12 12 VAL HG22 H 1 0.90 0.01 . 2 . . . . 44 . . . 5819 1 108 . 1 1 12 12 VAL HG23 H 1 0.90 0.01 . 2 . . . . 44 . . . 5819 1 109 . 1 1 12 12 VAL C C 13 176.0 0.1 . 1 . . . . 44 . . . 5819 1 110 . 1 1 12 12 VAL CA C 13 61.9 0.1 . 1 . . . . 44 . . . 5819 1 111 . 1 1 12 12 VAL CB C 13 32.5 0.1 . 1 . . . . 44 . . . 5819 1 112 . 1 1 12 12 VAL CG1 C 13 20.8 0.1 . 2 . . . . 44 . . . 5819 1 113 . 1 1 12 12 VAL CG2 C 13 20.4 0.1 . 2 . . . . 44 . . . 5819 1 114 . 1 1 12 12 VAL N N 15 119.6 0.1 . 1 . . . . 44 . . . 5819 1 115 . 1 1 13 13 ILE H H 1 8.34 0.01 . 1 . . . . 45 . . . 5819 1 116 . 1 1 13 13 ILE HA H 1 4.47 0.01 . 1 . . . . 45 . . . 5819 1 117 . 1 1 13 13 ILE HB H 1 1.87 0.01 . 9 . . . . 45 . . . 5819 1 118 . 1 1 13 13 ILE HG12 H 1 1.53 0.01 . 2 . . . . 45 . . . 5819 1 119 . 1 1 13 13 ILE HG13 H 1 1.19 0.01 . 2 . . . . 45 . . . 5819 1 120 . 1 1 13 13 ILE HG21 H 1 0.95 0.01 . 1 . . . . 45 . . . 5819 1 121 . 1 1 13 13 ILE HG22 H 1 0.95 0.01 . 1 . . . . 45 . . . 5819 1 122 . 1 1 13 13 ILE HG23 H 1 0.95 0.01 . 1 . . . . 45 . . . 5819 1 123 . 1 1 13 13 ILE HD11 H 1 0.86 0.01 . 1 . . . . 45 . . . 5819 1 124 . 1 1 13 13 ILE HD12 H 1 0.86 0.01 . 1 . . . . 45 . . . 5819 1 125 . 1 1 13 13 ILE HD13 H 1 0.86 0.01 . 1 . . . . 45 . . . 5819 1 126 . 1 1 13 13 ILE C C 13 174.5 0.1 . 1 . . . . 45 . . . 5819 1 127 . 1 1 13 13 ILE CA C 13 58.2 0.1 . 1 . . . . 45 . . . 5819 1 128 . 1 1 13 13 ILE CB C 13 38.3 0.1 . 1 . . . . 45 . . . 5819 1 129 . 1 1 13 13 ILE CG1 C 13 26.9 0.1 . 1 . . . . 45 . . . 5819 1 130 . 1 1 13 13 ILE CG2 C 13 16.9 0.1 . 1 . . . . 45 . . . 5819 1 131 . 1 1 13 13 ILE CD1 C 13 12.4 0.1 . 1 . . . . 45 . . . 5819 1 132 . 1 1 13 13 ILE N N 15 127.1 0.1 . 1 . . . . 45 . . . 5819 1 133 . 1 1 14 14 PRO HA H 1 4.38 0.01 . 1 . . . . 46 . . . 5819 1 134 . 1 1 14 14 PRO HB2 H 1 2.31 0.01 . 2 . . . . 46 . . . 5819 1 135 . 1 1 14 14 PRO HB3 H 1 2.04 0.01 . 2 . . . . 46 . . . 5819 1 136 . 1 1 14 14 PRO HG2 H 1 1.94 0.01 . 1 . . . . 46 . . . 5819 1 137 . 1 1 14 14 PRO HG3 H 1 1.94 0.01 . 1 . . . . 46 . . . 5819 1 138 . 1 1 14 14 PRO HD2 H 1 3.93 0.01 . 2 . . . . 46 . . . 5819 1 139 . 1 1 14 14 PRO HD3 H 1 3.69 0.01 . 2 . . . . 46 . . . 5819 1 140 . 1 1 14 14 PRO C C 13 176.5 0.1 . 1 . . . . 46 . . . 5819 1 141 . 1 1 14 14 PRO CA C 13 63.0 0.1 . 1 . . . . 46 . . . 5819 1 142 . 1 1 14 14 PRO CB C 13 32.0 0.1 . 1 . . . . 46 . . . 5819 1 143 . 1 1 14 14 PRO CG C 13 27.2 0.1 . 1 . . . . 46 . . . 5819 1 144 . 1 1 14 14 PRO CD C 13 50.8 0.1 . 1 . . . . 46 . . . 5819 1 145 . 1 1 15 15 ALA H H 1 8.39 0.01 . 1 . . . . 47 . . . 5819 1 146 . 1 1 15 15 ALA HA H 1 4.30 0.01 . 1 . . . . 47 . . . 5819 1 147 . 1 1 15 15 ALA HB1 H 1 1.41 0.01 . 1 . . . . 47 . . . 5819 1 148 . 1 1 15 15 ALA HB2 H 1 1.41 0.01 . 1 . . . . 47 . . . 5819 1 149 . 1 1 15 15 ALA HB3 H 1 1.41 0.01 . 1 . . . . 47 . . . 5819 1 150 . 1 1 15 15 ALA C C 13 178.4 0.1 . 1 . . . . 47 . . . 5819 1 151 . 1 1 15 15 ALA CA C 13 52.6 0.1 . 1 . . . . 47 . . . 5819 1 152 . 1 1 15 15 ALA CB C 13 19.1 0.1 . 1 . . . . 47 . . . 5819 1 153 . 1 1 15 15 ALA N N 15 124.5 0.1 . 1 . . . . 47 . . . 5819 1 154 . 1 1 16 16 GLY H H 1 8.41 0.01 . 1 . . . . 48 . . . 5819 1 155 . 1 1 16 16 GLY HA2 H 1 3.96 0.01 . 1 . . . . 48 . . . 5819 1 156 . 1 1 16 16 GLY HA3 H 1 3.96 0.01 . 1 . . . . 48 . . . 5819 1 157 . 1 1 16 16 GLY C C 13 174.0 0.1 . 1 . . . . 48 . . . 5819 1 158 . 1 1 16 16 GLY CA C 13 45.0 0.1 . 1 . . . . 48 . . . 5819 1 159 . 1 1 16 16 GLY N N 15 108.1 0.1 . 1 . . . . 48 . . . 5819 1 160 . 1 1 17 17 LYS H H 1 8.18 0.01 . 1 . . . . 49 . . . 5819 1 161 . 1 1 17 17 LYS HA H 1 4.35 0.01 . 1 . . . . 49 . . . 5819 1 162 . 1 1 17 17 LYS HB2 H 1 1.86 0.01 . 2 . . . . 49 . . . 5819 1 163 . 1 1 17 17 LYS HB3 H 1 1.76 0.01 . 2 . . . . 49 . . . 5819 1 164 . 1 1 17 17 LYS HG2 H 1 1.43 0.01 . 1 . . . . 49 . . . 5819 1 165 . 1 1 17 17 LYS HG3 H 1 1.43 0.01 . 1 . . . . 49 . . . 5819 1 166 . 1 1 17 17 LYS HD2 H 1 1.70 0.01 . 1 . . . . 49 . . . 5819 1 167 . 1 1 17 17 LYS HD3 H 1 1.70 0.01 . 1 . . . . 49 . . . 5819 1 168 . 1 1 17 17 LYS HE2 H 1 3.00 0.01 . 1 . . . . 49 . . . 5819 1 169 . 1 1 17 17 LYS HE3 H 1 3.00 0.01 . 1 . . . . 49 . . . 5819 1 170 . 1 1 17 17 LYS C C 13 176.3 0.1 . 1 . . . . 49 . . . 5819 1 171 . 1 1 17 17 LYS CA C 13 56.0 0.1 . 1 . . . . 49 . . . 5819 1 172 . 1 1 17 17 LYS CB C 13 33.0 0.1 . 1 . . . . 49 . . . 5819 1 173 . 1 1 17 17 LYS CG C 13 22.8 0.1 . 1 . . . . 49 . . . 5819 1 174 . 1 1 17 17 LYS CD C 13 28.9 0.1 . 1 . . . . 49 . . . 5819 1 175 . 1 1 17 17 LYS CE C 13 42.1 0.1 . 1 . . . . 49 . . . 5819 1 176 . 1 1 17 17 LYS N N 15 120.7 0.1 . 1 . . . . 49 . . . 5819 1 177 . 1 1 18 18 LEU H H 1 8.24 0.01 . 1 . . . . 50 . . . 5819 1 178 . 1 1 18 18 LEU HA H 1 4.41 0.01 . 1 . . . . 50 . . . 5819 1 179 . 1 1 18 18 LEU HB2 H 1 1.72 0.01 . 9 . . . . 50 . . . 5819 1 180 . 1 1 18 18 LEU HB3 H 1 1.67 0.01 . 9 . . . . 50 . . . 5819 1 181 . 1 1 18 18 LEU HG H 1 1.70 0.01 . 1 . . . . 50 . . . 5819 1 182 . 1 1 18 18 LEU HD11 H 1 0.96 0.01 . 2 . . . . 50 . . . 5819 1 183 . 1 1 18 18 LEU HD12 H 1 0.96 0.01 . 2 . . . . 50 . . . 5819 1 184 . 1 1 18 18 LEU HD13 H 1 0.96 0.01 . 2 . . . . 50 . . . 5819 1 185 . 1 1 18 18 LEU HD21 H 1 0.92 0.01 . 2 . . . . 50 . . . 5819 1 186 . 1 1 18 18 LEU HD22 H 1 0.92 0.01 . 2 . . . . 50 . . . 5819 1 187 . 1 1 18 18 LEU HD23 H 1 0.92 0.01 . 2 . . . . 50 . . . 5819 1 188 . 1 1 18 18 LEU C C 13 176.8 0.1 . 1 . . . . 50 . . . 5819 1 189 . 1 1 18 18 LEU CA C 13 55.0 0.1 . 1 . . . . 50 . . . 5819 1 190 . 1 1 18 18 LEU CB C 13 42.4 0.1 . 1 . . . . 50 . . . 5819 1 191 . 1 1 18 18 LEU CG C 13 26.8 0.1 . 1 . . . . 50 . . . 5819 1 192 . 1 1 18 18 LEU CD1 C 13 24.7 0.1 . 2 . . . . 50 . . . 5819 1 193 . 1 1 18 18 LEU CD2 C 13 23.7 0.1 . 2 . . . . 50 . . . 5819 1 194 . 1 1 18 18 LEU N N 15 123.5 0.1 . 1 . . . . 50 . . . 5819 1 195 . 1 1 19 19 GLU H H 1 8.70 0.01 . 1 . . . . 51 . . . 5819 1 196 . 1 1 19 19 GLU HA H 1 4.41 0.01 . 1 . . . . 51 . . . 5819 1 197 . 1 1 19 19 GLU HB2 H 1 2.12 0.01 . 2 . . . . 51 . . . 5819 1 198 . 1 1 19 19 GLU HB3 H 1 1.99 0.01 . 2 . . . . 51 . . . 5819 1 199 . 1 1 19 19 GLU HG2 H 1 2.33 0.01 . 2 . . . . 51 . . . 5819 1 200 . 1 1 19 19 GLU HG3 H 1 2.20 0.01 . 2 . . . . 51 . . . 5819 1 201 . 1 1 19 19 GLU C C 13 174.9 0.1 . 1 . . . . 51 . . . 5819 1 202 . 1 1 19 19 GLU CA C 13 56.5 0.1 . 1 . . . . 51 . . . 5819 1 203 . 1 1 19 19 GLU CB C 13 30.6 0.1 . 1 . . . . 51 . . . 5819 1 204 . 1 1 19 19 GLU CG C 13 36.2 0.1 . 1 . . . . 51 . . . 5819 1 205 . 1 1 19 19 GLU N N 15 124.0 0.1 . 1 . . . . 51 . . . 5819 1 206 . 1 1 20 20 ARG H H 1 8.24 0.01 . 1 . . . . 52 . . . 5819 1 207 . 1 1 20 20 ARG HA H 1 4.97 0.01 . 1 . . . . 52 . . . 5819 1 208 . 1 1 20 20 ARG HB2 H 1 1.88 0.01 . 2 . . . . 52 . . . 5819 1 209 . 1 1 20 20 ARG HB3 H 1 1.72 0.01 . 2 . . . . 52 . . . 5819 1 210 . 1 1 20 20 ARG HG2 H 1 1.61 0.01 . 1 . . . . 52 . . . 5819 1 211 . 1 1 20 20 ARG HG3 H 1 1.61 0.01 . 1 . . . . 52 . . . 5819 1 212 . 1 1 20 20 ARG HD2 H 1 3.21 0.01 . 1 . . . . 52 . . . 5819 1 213 . 1 1 20 20 ARG HD3 H 1 3.21 0.01 . 1 . . . . 52 . . . 5819 1 214 . 1 1 20 20 ARG HE H 1 7.34 0.01 . 1 . . . . 52 . . . 5819 1 215 . 1 1 20 20 ARG C C 13 175.7 0.1 . 1 . . . . 52 . . . 5819 1 216 . 1 1 20 20 ARG CA C 13 54.8 0.1 . 1 . . . . 52 . . . 5819 1 217 . 1 1 20 20 ARG CB C 13 32.5 0.1 . 1 . . . . 52 . . . 5819 1 218 . 1 1 20 20 ARG CG C 13 27.4 0.1 . 1 . . . . 52 . . . 5819 1 219 . 1 1 20 20 ARG CD C 13 43.0 0.1 . 1 . . . . 52 . . . 5819 1 220 . 1 1 20 20 ARG N N 15 122.9 0.1 . 1 . . . . 52 . . . 5819 1 221 . 1 1 20 20 ARG NE N 15 84.9 0.1 . 1 . . . . 52 . . . 5819 1 222 . 1 1 21 21 VAL H H 1 8.08 0.01 . 1 . . . . 53 . . . 5819 1 223 . 1 1 21 21 VAL HA H 1 4.38 0.01 . 1 . . . . 53 . . . 5819 1 224 . 1 1 21 21 VAL HB H 1 1.83 0.01 . 1 . . . . 53 . . . 5819 1 225 . 1 1 21 21 VAL HG11 H 1 0.61 0.01 . 2 . . . . 53 . . . 5819 1 226 . 1 1 21 21 VAL HG12 H 1 0.61 0.01 . 2 . . . . 53 . . . 5819 1 227 . 1 1 21 21 VAL HG13 H 1 0.61 0.01 . 2 . . . . 53 . . . 5819 1 228 . 1 1 21 21 VAL HG21 H 1 0.42 0.01 . 2 . . . . 53 . . . 5819 1 229 . 1 1 21 21 VAL HG22 H 1 0.42 0.01 . 2 . . . . 53 . . . 5819 1 230 . 1 1 21 21 VAL HG23 H 1 0.42 0.01 . 2 . . . . 53 . . . 5819 1 231 . 1 1 21 21 VAL C C 13 173.3 0.1 . 1 . . . . 53 . . . 5819 1 232 . 1 1 21 21 VAL CA C 13 59.4 0.1 . 1 . . . . 53 . . . 5819 1 233 . 1 1 21 21 VAL CB C 13 34.7 0.1 . 1 . . . . 53 . . . 5819 1 234 . 1 1 21 21 VAL CG1 C 13 21.3 0.1 . 2 . . . . 53 . . . 5819 1 235 . 1 1 21 21 VAL CG2 C 13 19.3 0.1 . 2 . . . . 53 . . . 5819 1 236 . 1 1 21 21 VAL N N 15 117.6 0.1 . 1 . . . . 53 . . . 5819 1 237 . 1 1 22 22 ASP H H 1 8.33 0.01 . 1 . . . . 54 . . . 5819 1 238 . 1 1 22 22 ASP HA H 1 4.98 0.01 . 1 . . . . 54 . . . 5819 1 239 . 1 1 22 22 ASP HB2 H 1 3.15 0.01 . 9 . . . . 54 . . . 5819 1 240 . 1 1 22 22 ASP HB3 H 1 2.51 0.01 . 9 . . . . 54 . . . 5819 1 241 . 1 1 22 22 ASP C C 13 176.0 0.1 . 1 . . . . 54 . . . 5819 1 242 . 1 1 22 22 ASP CA C 13 50.3 0.1 . 1 . . . . 54 . . . 5819 1 243 . 1 1 22 22 ASP CB C 13 41.4 0.1 . 1 . . . . 54 . . . 5819 1 244 . 1 1 22 22 ASP N N 15 123.2 0.1 . 1 . . . . 54 . . . 5819 1 245 . 1 1 23 23 PRO HA H 1 4.33 0.01 . 1 . . . . 55 . . . 5819 1 246 . 1 1 23 23 PRO HB2 H 1 2.28 0.01 . 2 . . . . 55 . . . 5819 1 247 . 1 1 23 23 PRO HB3 H 1 2.10 0.01 . 2 . . . . 55 . . . 5819 1 248 . 1 1 23 23 PRO HG2 H 1 2.14 0.01 . 2 . . . . 55 . . . 5819 1 249 . 1 1 23 23 PRO HG3 H 1 1.96 0.01 . 2 . . . . 55 . . . 5819 1 250 . 1 1 23 23 PRO HD2 H 1 4.19 0.01 . 2 . . . . 55 . . . 5819 1 251 . 1 1 23 23 PRO HD3 H 1 4.04 0.01 . 2 . . . . 55 . . . 5819 1 252 . 1 1 23 23 PRO C C 13 177.7 0.1 . 1 . . . . 55 . . . 5819 1 253 . 1 1 23 23 PRO CA C 13 64.5 0.1 . 1 . . . . 55 . . . 5819 1 254 . 1 1 23 23 PRO CB C 13 31.8 0.1 . 1 . . . . 55 . . . 5819 1 255 . 1 1 23 23 PRO CG C 13 26.7 0.1 . 1 . . . . 55 . . . 5819 1 256 . 1 1 23 23 PRO CD C 13 51.1 0.1 . 1 . . . . 55 . . . 5819 1 257 . 1 1 24 24 THR H H 1 8.46 0.01 . 1 . . . . 56 . . . 5819 1 258 . 1 1 24 24 THR HA H 1 4.27 0.01 . 1 . . . . 56 . . . 5819 1 259 . 1 1 24 24 THR HB H 1 4.29 0.01 . 9 . . . . 56 . . . 5819 1 260 . 1 1 24 24 THR HG21 H 1 1.33 0.01 . 1 . . . . 56 . . . 5819 1 261 . 1 1 24 24 THR HG22 H 1 1.33 0.01 . 1 . . . . 56 . . . 5819 1 262 . 1 1 24 24 THR HG23 H 1 1.33 0.01 . 1 . . . . 56 . . . 5819 1 263 . 1 1 24 24 THR C C 13 176.7 0.1 . 1 . . . . 56 . . . 5819 1 264 . 1 1 24 24 THR CA C 13 64.0 0.1 . 1 . . . . 56 . . . 5819 1 265 . 1 1 24 24 THR CB C 13 69.1 0.1 . 1 . . . . 56 . . . 5819 1 266 . 1 1 24 24 THR CG2 C 13 21.8 0.1 . 1 . . . . 56 . . . 5819 1 267 . 1 1 24 24 THR N N 15 108.6 0.1 . 1 . . . . 56 . . . 5819 1 268 . 1 1 25 25 THR H H 1 7.47 0.01 . 1 . . . . 57 . . . 5819 1 269 . 1 1 25 25 THR HA H 1 4.75 0.01 . 1 . . . . 57 . . . 5819 1 270 . 1 1 25 25 THR HB H 1 4.56 0.01 . 1 . . . . 57 . . . 5819 1 271 . 1 1 25 25 THR HG21 H 1 1.09 0.01 . 1 . . . . 57 . . . 5819 1 272 . 1 1 25 25 THR HG22 H 1 1.09 0.01 . 1 . . . . 57 . . . 5819 1 273 . 1 1 25 25 THR HG23 H 1 1.09 0.01 . 1 . . . . 57 . . . 5819 1 274 . 1 1 25 25 THR C C 13 177.1 0.1 . 1 . . . . 57 . . . 5819 1 275 . 1 1 25 25 THR CA C 13 61.3 0.1 . 1 . . . . 57 . . . 5819 1 276 . 1 1 25 25 THR CB C 13 70.1 0.1 . 1 . . . . 57 . . . 5819 1 277 . 1 1 25 25 THR CG2 C 13 21.1 0.1 . 1 . . . . 57 . . . 5819 1 278 . 1 1 25 25 THR N N 15 108.5 0.1 . 1 . . . . 57 . . . 5819 1 279 . 1 1 26 26 VAL H H 1 7.14 0.01 . 1 . . . . 58 . . . 5819 1 280 . 1 1 26 26 VAL HA H 1 4.19 0.01 . 1 . . . . 58 . . . 5819 1 281 . 1 1 26 26 VAL HB H 1 2.07 0.01 . 1 . . . . 58 . . . 5819 1 282 . 1 1 26 26 VAL HG11 H 1 0.71 0.01 . 2 . . . . 58 . . . 5819 1 283 . 1 1 26 26 VAL HG12 H 1 0.71 0.01 . 2 . . . . 58 . . . 5819 1 284 . 1 1 26 26 VAL HG13 H 1 0.71 0.01 . 2 . . . . 58 . . . 5819 1 285 . 1 1 26 26 VAL HG21 H 1 0.79 0.01 . 2 . . . . 58 . . . 5819 1 286 . 1 1 26 26 VAL HG22 H 1 0.79 0.01 . 2 . . . . 58 . . . 5819 1 287 . 1 1 26 26 VAL HG23 H 1 0.79 0.01 . 2 . . . . 58 . . . 5819 1 288 . 1 1 26 26 VAL C C 13 175.6 0.1 . 1 . . . . 58 . . . 5819 1 289 . 1 1 26 26 VAL CA C 13 64.3 0.1 . 1 . . . . 58 . . . 5819 1 290 . 1 1 26 26 VAL CB C 13 31.6 0.1 . 1 . . . . 58 . . . 5819 1 291 . 1 1 26 26 VAL CG1 C 13 21.8 0.1 . 2 . . . . 58 . . . 5819 1 292 . 1 1 26 26 VAL CG2 C 13 20.8 0.1 . 2 . . . . 58 . . . 5819 1 293 . 1 1 26 26 VAL N N 15 121.7 0.1 . 1 . . . . 58 . . . 5819 1 294 . 1 1 27 27 ARG H H 1 8.24 0.01 . 1 . . . . 59 . . . 5819 1 295 . 1 1 27 27 ARG HA H 1 4.25 0.01 . 1 . . . . 59 . . . 5819 1 296 . 1 1 27 27 ARG HB2 H 1 1.88 0.01 . 2 . . . . 59 . . . 5819 1 297 . 1 1 27 27 ARG HB3 H 1 1.54 0.01 . 2 . . . . 59 . . . 5819 1 298 . 1 1 27 27 ARG HG2 H 1 1.41 0.01 . 1 . . . . 59 . . . 5819 1 299 . 1 1 27 27 ARG HG3 H 1 1.41 0.01 . 1 . . . . 59 . . . 5819 1 300 . 1 1 27 27 ARG HD2 H 1 2.95 0.01 . 1 . . . . 59 . . . 5819 1 301 . 1 1 27 27 ARG HD3 H 1 2.95 0.01 . 1 . . . . 59 . . . 5819 1 302 . 1 1 27 27 ARG HE H 1 7.04 0.01 . 1 . . . . 59 . . . 5819 1 303 . 1 1 27 27 ARG C C 13 175.9 0.1 . 1 . . . . 59 . . . 5819 1 304 . 1 1 27 27 ARG CA C 13 56.9 0.1 . 1 . . . . 59 . . . 5819 1 305 . 1 1 27 27 ARG CB C 13 30.1 0.1 . 1 . . . . 59 . . . 5819 1 306 . 1 1 27 27 ARG CG C 13 28.9 0.1 . 1 . . . . 59 . . . 5819 1 307 . 1 1 27 27 ARG CD C 13 43.8 0.1 . 1 . . . . 59 . . . 5819 1 308 . 1 1 27 27 ARG N N 15 115.4 0.1 . 1 . . . . 59 . . . 5819 1 309 . 1 1 27 27 ARG NE N 15 84.6 0.1 . 1 . . . . 59 . . . 5819 1 310 . 1 1 28 28 GLN H H 1 7.80 0.01 . 1 . . . . 60 . . . 5819 1 311 . 1 1 28 28 GLN HA H 1 4.41 0.01 . 1 . . . . 60 . . . 5819 1 312 . 1 1 28 28 GLN HB2 H 1 2.10 0.01 . 1 . . . . 60 . . . 5819 1 313 . 1 1 28 28 GLN HB3 H 1 2.10 0.01 . 1 . . . . 60 . . . 5819 1 314 . 1 1 28 28 GLN HG2 H 1 2.39 0.01 . 2 . . . . 60 . . . 5819 1 315 . 1 1 28 28 GLN HG3 H 1 2.28 0.01 . 2 . . . . 60 . . . 5819 1 316 . 1 1 28 28 GLN HE21 H 1 7.59 0.01 . 2 . . . . 60 . . . 5819 1 317 . 1 1 28 28 GLN HE22 H 1 6.82 0.01 . 2 . . . . 60 . . . 5819 1 318 . 1 1 28 28 GLN C C 13 175.5 0.1 . 1 . . . . 60 . . . 5819 1 319 . 1 1 28 28 GLN CA C 13 56.9 0.1 . 1 . . . . 60 . . . 5819 1 320 . 1 1 28 28 GLN CB C 13 31.1 0.1 . 1 . . . . 60 . . . 5819 1 321 . 1 1 28 28 GLN CG C 13 34.0 0.1 . 1 . . . . 60 . . . 5819 1 322 . 1 1 28 28 GLN CD C 13 179.9 0.1 . 1 . . . . 60 . . . 5819 1 323 . 1 1 28 28 GLN N N 15 116.4 0.1 . 1 . . . . 60 . . . 5819 1 324 . 1 1 28 28 GLN NE2 N 15 111.9 0.1 . 1 . . . . 60 . . . 5819 1 325 . 1 1 29 29 GLU H H 1 8.10 0.01 . 1 . . . . 61 . . . 5819 1 326 . 1 1 29 29 GLU HA H 1 4.57 0.01 . 1 . . . . 61 . . . 5819 1 327 . 1 1 29 29 GLU HB2 H 1 2.02 0.01 . 2 . . . . 61 . . . 5819 1 328 . 1 1 29 29 GLU HB3 H 1 1.91 0.01 . 2 . . . . 61 . . . 5819 1 329 . 1 1 29 29 GLU HG2 H 1 2.18 0.01 . 1 . . . . 61 . . . 5819 1 330 . 1 1 29 29 GLU HG3 H 1 2.18 0.01 . 1 . . . . 61 . . . 5819 1 331 . 1 1 29 29 GLU C C 13 175.1 0.1 . 1 . . . . 61 . . . 5819 1 332 . 1 1 29 29 GLU CA C 13 55.0 0.1 . 1 . . . . 61 . . . 5819 1 333 . 1 1 29 29 GLU CB C 13 32.5 0.1 . 1 . . . . 61 . . . 5819 1 334 . 1 1 29 29 GLU CG C 13 35.2 0.1 . 1 . . . . 61 . . . 5819 1 335 . 1 1 29 29 GLU N N 15 118.2 0.1 . 1 . . . . 61 . . . 5819 1 336 . 1 1 30 30 GLY H H 1 8.97 0.01 . 1 . . . . 62 . . . 5819 1 337 . 1 1 30 30 GLY HA2 H 1 3.79 0.01 . 9 . . . . 62 . . . 5819 1 338 . 1 1 30 30 GLY HA3 H 1 3.79 0.01 . 9 . . . . 62 . . . 5819 1 339 . 1 1 30 30 GLY C C 13 174.1 0.1 . 1 . . . . 62 . . . 5819 1 340 . 1 1 30 30 GLY CA C 13 44.3 0.1 . 1 . . . . 62 . . . 5819 1 341 . 1 1 30 30 GLY N N 15 113.2 0.1 . 1 . . . . 62 . . . 5819 1 342 . 1 1 31 31 PRO HA H 1 3.69 0.01 . 1 . . . . 63 . . . 5819 1 343 . 1 1 31 31 PRO HB2 H 1 0.66 0.01 . 2 . . . . 63 . . . 5819 1 344 . 1 1 31 31 PRO HB3 H 1 -0.27 0.01 . 2 . . . . 63 . . . 5819 1 345 . 1 1 31 31 PRO HG2 H 1 1.30 0.01 . 2 . . . . 63 . . . 5819 1 346 . 1 1 31 31 PRO HG3 H 1 1.06 0.01 . 2 . . . . 63 . . . 5819 1 347 . 1 1 31 31 PRO HD2 H 1 3.69 0.01 . 9 . . . . 63 . . . 5819 1 348 . 1 1 31 31 PRO HD3 H 1 3.45 0.01 . 9 . . . . 63 . . . 5819 1 349 . 1 1 31 31 PRO C C 13 176.6 0.1 . 1 . . . . 63 . . . 5819 1 350 . 1 1 31 31 PRO CA C 13 64.5 0.1 . 1 . . . . 63 . . . 5819 1 351 . 1 1 31 31 PRO CB C 13 30.1 0.1 . 1 . . . . 63 . . . 5819 1 352 . 1 1 31 31 PRO CG C 13 26.7 0.1 . 1 . . . . 63 . . . 5819 1 353 . 1 1 31 31 PRO CD C 13 49.4 0.1 . 1 . . . . 63 . . . 5819 1 354 . 1 1 32 32 TRP H H 1 8.77 0.01 . 1 . . . . 64 . . . 5819 1 355 . 1 1 32 32 TRP HA H 1 4.33 0.01 . 1 . . . . 64 . . . 5819 1 356 . 1 1 32 32 TRP HB2 H 1 3.24 0.01 . 2 . . . . 64 . . . 5819 1 357 . 1 1 32 32 TRP HB3 H 1 2.95 0.01 . 2 . . . . 64 . . . 5819 1 358 . 1 1 32 32 TRP HD1 H 1 6.80 0.01 . 1 . . . . 64 . . . 5819 1 359 . 1 1 32 32 TRP HE1 H 1 9.60 0.01 . 1 . . . . 64 . . . 5819 1 360 . 1 1 32 32 TRP HZ2 H 1 7.01 0.01 . 1 . . . . 64 . . . 5819 1 361 . 1 1 32 32 TRP C C 13 174.8 0.1 . 1 . . . . 64 . . . 5819 1 362 . 1 1 32 32 TRP CA C 13 60.4 0.1 . 1 . . . . 64 . . . 5819 1 363 . 1 1 32 32 TRP CB C 13 29.4 0.1 . 1 . . . . 64 . . . 5819 1 364 . 1 1 32 32 TRP CD1 C 13 126.1 0.1 . 1 . . . . 64 . . . 5819 1 365 . 1 1 32 32 TRP CE2 C 13 139.6 0.1 . 1 . . . . 64 . . . 5819 1 366 . 1 1 32 32 TRP CE3 C 13 122.1 0.1 . 9 . . . . 64 . . . 5819 1 367 . 1 1 32 32 TRP CZ2 C 13 112.9 0.1 . 1 . . . . 64 . . . 5819 1 368 . 1 1 32 32 TRP N N 15 117.3 0.1 . 1 . . . . 64 . . . 5819 1 369 . 1 1 32 32 TRP NE1 N 15 128.6 0.1 . 1 . . . . 64 . . . 5819 1 370 . 1 1 32 32 TRP HE3 H 1 7.93 0.01 . 1 . . . . 64 . . . 5819 1 371 . 1 1 32 32 TRP HZ3 H 1 7.05 0.01 . 1 . . . . 64 . . . 5819 1 372 . 1 1 32 32 TRP HH2 H 1 7.15 0.01 . 1 . . . . 64 . . . 5819 1 373 . 1 1 33 33 ALA H H 1 7.24 0.01 . 1 . . . . 65 . . . 5819 1 374 . 1 1 33 33 ALA HA H 1 3.96 0.01 . 1 . . . . 65 . . . 5819 1 375 . 1 1 33 33 ALA HB1 H 1 1.06 0.01 . 1 . . . . 65 . . . 5819 1 376 . 1 1 33 33 ALA HB2 H 1 1.06 0.01 . 1 . . . . 65 . . . 5819 1 377 . 1 1 33 33 ALA HB3 H 1 1.06 0.01 . 1 . . . . 65 . . . 5819 1 378 . 1 1 33 33 ALA C C 13 177.5 0.1 . 1 . . . . 65 . . . 5819 1 379 . 1 1 33 33 ALA CA C 13 54.5 0.1 . 1 . . . . 65 . . . 5819 1 380 . 1 1 33 33 ALA CB C 13 18.4 0.1 . 1 . . . . 65 . . . 5819 1 381 . 1 1 33 33 ALA N N 15 120.1 0.1 . 1 . . . . 65 . . . 5819 1 382 . 1 1 34 34 ASP H H 1 7.72 0.01 . 1 . . . . 66 . . . 5819 1 383 . 1 1 34 34 ASP HA H 1 5.21 0.01 . 1 . . . . 66 . . . 5819 1 384 . 1 1 34 34 ASP HB2 H 1 2.52 0.01 . 9 . . . . 66 . . . 5819 1 385 . 1 1 34 34 ASP HB3 H 1 2.42 0.01 . 9 . . . . 66 . . . 5819 1 386 . 1 1 34 34 ASP C C 13 176.9 0.1 . 1 . . . . 66 . . . 5819 1 387 . 1 1 34 34 ASP CA C 13 49.5 0.1 . 1 . . . . 66 . . . 5819 1 388 . 1 1 34 34 ASP CB C 13 41.6 0.1 . 1 . . . . 66 . . . 5819 1 389 . 1 1 34 34 ASP N N 15 114.6 0.1 . 1 . . . . 66 . . . 5819 1 390 . 1 1 35 35 PRO HA H 1 4.30 0.01 . 1 . . . . 67 . . . 5819 1 391 . 1 1 35 35 PRO HB2 H 1 2.25 0.01 . 2 . . . . 67 . . . 5819 1 392 . 1 1 35 35 PRO HB3 H 1 2.17 0.01 . 2 . . . . 67 . . . 5819 1 393 . 1 1 35 35 PRO HG2 H 1 2.02 0.01 . 1 . . . . 67 . . . 5819 1 394 . 1 1 35 35 PRO HG3 H 1 2.02 0.01 . 1 . . . . 67 . . . 5819 1 395 . 1 1 35 35 PRO HD2 H 1 4.14 0.01 . 2 . . . . 67 . . . 5819 1 396 . 1 1 35 35 PRO HD3 H 1 3.82 0.01 . 2 . . . . 67 . . . 5819 1 397 . 1 1 35 35 PRO C C 13 177.4 0.1 . 1 . . . . 67 . . . 5819 1 398 . 1 1 35 35 PRO CA C 13 64.3 0.1 . 1 . . . . 67 . . . 5819 1 399 . 1 1 35 35 PRO CB C 13 32.0 0.1 . 1 . . . . 67 . . . 5819 1 400 . 1 1 35 35 PRO CG C 13 26.7 0.1 . 1 . . . . 67 . . . 5819 1 401 . 1 1 35 35 PRO CD C 13 51.1 0.1 . 1 . . . . 67 . . . 5819 1 402 . 1 1 36 36 ALA H H 1 8.19 0.01 . 1 . . . . 68 . . . 5819 1 403 . 1 1 36 36 ALA HA H 1 4.33 0.01 . 1 . . . . 68 . . . 5819 1 404 . 1 1 36 36 ALA HB1 H 1 1.54 0.01 . 1 . . . . 68 . . . 5819 1 405 . 1 1 36 36 ALA HB2 H 1 1.54 0.01 . 1 . . . . 68 . . . 5819 1 406 . 1 1 36 36 ALA HB3 H 1 1.54 0.01 . 1 . . . . 68 . . . 5819 1 407 . 1 1 36 36 ALA C C 13 179.1 0.1 . 1 . . . . 68 . . . 5819 1 408 . 1 1 36 36 ALA CA C 13 53.5 0.1 . 1 . . . . 68 . . . 5819 1 409 . 1 1 36 36 ALA CB C 13 18.4 0.1 . 1 . . . . 68 . . . 5819 1 410 . 1 1 36 36 ALA N N 15 119.5 0.1 . 1 . . . . 68 . . . 5819 1 411 . 1 1 37 37 GLN H H 1 7.75 0.01 . 1 . . . . 69 . . . 5819 1 412 . 1 1 37 37 GLN HA H 1 4.70 0.01 . 1 . . . . 69 . . . 5819 1 413 . 1 1 37 37 GLN HB2 H 1 2.47 0.01 . 2 . . . . 69 . . . 5819 1 414 . 1 1 37 37 GLN HB3 H 1 1.70 0.01 . 2 . . . . 69 . . . 5819 1 415 . 1 1 37 37 GLN HG2 H 1 2.26 0.01 . 2 . . . . 69 . . . 5819 1 416 . 1 1 37 37 GLN HG3 H 1 2.12 0.01 . 2 . . . . 69 . . . 5819 1 417 . 1 1 37 37 GLN HE21 H 1 7.93 0.01 . 2 . . . . 69 . . . 5819 1 418 . 1 1 37 37 GLN HE22 H 1 6.85 0.01 . 2 . . . . 69 . . . 5819 1 419 . 1 1 37 37 GLN C C 13 175.3 0.1 . 1 . . . . 69 . . . 5819 1 420 . 1 1 37 37 GLN CA C 13 53.8 0.1 . 1 . . . . 69 . . . 5819 1 421 . 1 1 37 37 GLN CB C 13 28.9 0.1 . 1 . . . . 69 . . . 5819 1 422 . 1 1 37 37 GLN CG C 13 33.5 0.1 . 1 . . . . 69 . . . 5819 1 423 . 1 1 37 37 GLN CD C 13 180.5 0.1 . 1 . . . . 69 . . . 5819 1 424 . 1 1 37 37 GLN N N 15 116.9 0.1 . 1 . . . . 69 . . . 5819 1 425 . 1 1 37 37 GLN NE2 N 15 113.4 0.1 . 1 . . . . 69 . . . 5819 1 426 . 1 1 38 38 ALA H H 1 7.04 0.01 . 1 . . . . 70 . . . 5819 1 427 . 1 1 38 38 ALA HA H 1 4.38 0.01 . 1 . . . . 70 . . . 5819 1 428 . 1 1 38 38 ALA HB1 H 1 1.80 0.01 . 1 . . . . 70 . . . 5819 1 429 . 1 1 38 38 ALA HB2 H 1 1.80 0.01 . 1 . . . . 70 . . . 5819 1 430 . 1 1 38 38 ALA HB3 H 1 1.80 0.01 . 1 . . . . 70 . . . 5819 1 431 . 1 1 38 38 ALA C C 13 176.3 0.1 . 1 . . . . 70 . . . 5819 1 432 . 1 1 38 38 ALA CA C 13 55.5 0.1 . 1 . . . . 70 . . . 5819 1 433 . 1 1 38 38 ALA CB C 13 21.1 0.1 . 1 . . . . 70 . . . 5819 1 434 . 1 1 38 38 ALA N N 15 121.5 0.1 . 1 . . . . 70 . . . 5819 1 435 . 1 1 39 39 VAL H H 1 7.90 0.01 . 1 . . . . 71 . . . 5819 1 436 . 1 1 39 39 VAL HA H 1 4.73 0.01 . 1 . . . . 71 . . . 5819 1 437 . 1 1 39 39 VAL HB H 1 2.18 0.01 . 1 . . . . 71 . . . 5819 1 438 . 1 1 39 39 VAL HG11 H 1 0.90 0.01 . 2 . . . . 71 . . . 5819 1 439 . 1 1 39 39 VAL HG12 H 1 0.90 0.01 . 2 . . . . 71 . . . 5819 1 440 . 1 1 39 39 VAL HG13 H 1 0.90 0.01 . 2 . . . . 71 . . . 5819 1 441 . 1 1 39 39 VAL HG21 H 1 1.03 0.01 . 2 . . . . 71 . . . 5819 1 442 . 1 1 39 39 VAL HG22 H 1 1.03 0.01 . 2 . . . . 71 . . . 5819 1 443 . 1 1 39 39 VAL HG23 H 1 1.03 0.01 . 2 . . . . 71 . . . 5819 1 444 . 1 1 39 39 VAL C C 13 176.2 0.1 . 1 . . . . 71 . . . 5819 1 445 . 1 1 39 39 VAL CA C 13 61.6 0.1 . 1 . . . . 71 . . . 5819 1 446 . 1 1 39 39 VAL CB C 13 31.8 0.1 . 1 . . . . 71 . . . 5819 1 447 . 1 1 39 39 VAL CG1 C 13 21.3 0.1 . 2 . . . . 71 . . . 5819 1 448 . 1 1 39 39 VAL CG2 C 13 20.3 0.1 . 2 . . . . 71 . . . 5819 1 449 . 1 1 39 39 VAL N N 15 113.8 0.1 . 1 . . . . 71 . . . 5819 1 450 . 1 1 40 40 VAL H H 1 9.59 0.01 . 1 . . . . 72 . . . 5819 1 451 . 1 1 40 40 VAL HA H 1 4.41 0.01 . 1 . . . . 72 . . . 5819 1 452 . 1 1 40 40 VAL HB H 1 2.07 0.01 . 1 . . . . 72 . . . 5819 1 453 . 1 1 40 40 VAL HG11 H 1 0.93 0.01 . 2 . . . . 72 . . . 5819 1 454 . 1 1 40 40 VAL HG12 H 1 0.93 0.01 . 2 . . . . 72 . . . 5819 1 455 . 1 1 40 40 VAL HG13 H 1 0.93 0.01 . 2 . . . . 72 . . . 5819 1 456 . 1 1 40 40 VAL HG21 H 1 1.03 0.01 . 2 . . . . 72 . . . 5819 1 457 . 1 1 40 40 VAL HG22 H 1 1.03 0.01 . 2 . . . . 72 . . . 5819 1 458 . 1 1 40 40 VAL HG23 H 1 1.03 0.01 . 2 . . . . 72 . . . 5819 1 459 . 1 1 40 40 VAL C C 13 175.1 0.1 . 1 . . . . 72 . . . 5819 1 460 . 1 1 40 40 VAL CA C 13 60.6 0.1 . 1 . . . . 72 . . . 5819 1 461 . 1 1 40 40 VAL CB C 13 35.2 0.1 . 1 . . . . 72 . . . 5819 1 462 . 1 1 40 40 VAL CG1 C 13 20.9 0.1 . 2 . . . . 72 . . . 5819 1 463 . 1 1 40 40 VAL CG2 C 13 20.5 0.1 . 2 . . . . 72 . . . 5819 1 464 . 1 1 40 40 VAL N N 15 129.1 0.1 . 1 . . . . 72 . . . 5819 1 465 . 1 1 41 41 GLN H H 1 9.19 0.01 . 1 . . . . 73 . . . 5819 1 466 . 1 1 41 41 GLN HA H 1 4.17 0.01 . 1 . . . . 73 . . . 5819 1 467 . 1 1 41 41 GLN HB2 H 1 1.88 0.01 . 2 . . . . 73 . . . 5819 1 468 . 1 1 41 41 GLN HB3 H 1 1.81 0.01 . 2 . . . . 73 . . . 5819 1 469 . 1 1 41 41 GLN HG2 H 1 2.18 0.01 . 2 . . . . 73 . . . 5819 1 470 . 1 1 41 41 GLN HG3 H 1 1.99 0.01 . 2 . . . . 73 . . . 5819 1 471 . 1 1 41 41 GLN C C 13 176.3 0.1 . 1 . . . . 73 . . . 5819 1 472 . 1 1 41 41 GLN CA C 13 56.7 0.1 . 1 . . . . 73 . . . 5819 1 473 . 1 1 41 41 GLN CB C 13 27.2 0.1 . 1 . . . . 73 . . . 5819 1 474 . 1 1 41 41 GLN CG C 13 33.0 0.1 . 1 . . . . 73 . . . 5819 1 475 . 1 1 41 41 GLN N N 15 128.7 0.1 . 1 . . . . 73 . . . 5819 1 476 . 1 1 42 42 THR H H 1 8.29 0.01 . 1 . . . . 74 . . . 5819 1 477 . 1 1 42 42 THR HA H 1 4.41 0.01 . 1 . . . . 74 . . . 5819 1 478 . 1 1 42 42 THR HB H 1 4.44 0.01 . 9 . . . . 74 . . . 5819 1 479 . 1 1 42 42 THR HG21 H 1 1.11 0.01 . 1 . . . . 74 . . . 5819 1 480 . 1 1 42 42 THR HG22 H 1 1.11 0.01 . 1 . . . . 74 . . . 5819 1 481 . 1 1 42 42 THR HG23 H 1 1.11 0.01 . 1 . . . . 74 . . . 5819 1 482 . 1 1 42 42 THR C C 13 174.1 0.1 . 1 . . . . 74 . . . 5819 1 483 . 1 1 42 42 THR CA C 13 61.6 0.1 . 1 . . . . 74 . . . 5819 1 484 . 1 1 42 42 THR CB C 13 68.7 0.1 . 1 . . . . 74 . . . 5819 1 485 . 1 1 42 42 THR CG2 C 13 21.5 0.1 . 1 . . . . 74 . . . 5819 1 486 . 1 1 42 42 THR N N 15 119.2 0.1 . 1 . . . . 74 . . . 5819 1 487 . 1 1 43 43 GLY H H 1 8.02 0.01 . 1 . . . . 75 . . . 5819 1 488 . 1 1 43 43 GLY HA2 H 1 3.98 0.01 . 9 . . . . 75 . . . 5819 1 489 . 1 1 43 43 GLY HA3 H 1 3.98 0.01 . 9 . . . . 75 . . . 5819 1 490 . 1 1 43 43 GLY C C 13 170.5 0.1 . 1 . . . . 75 . . . 5819 1 491 . 1 1 43 43 GLY CA C 13 45.0 0.1 . 1 . . . . 75 . . . 5819 1 492 . 1 1 43 43 GLY N N 15 111.1 0.1 . 1 . . . . 75 . . . 5819 1 493 . 1 1 45 45 ASN HA H 1 4.85 0.01 . 1 . . . . 77 . . . 5819 1 494 . 1 1 45 45 ASN HB2 H 1 2.95 0.01 . 2 . . . . 77 . . . 5819 1 495 . 1 1 45 45 ASN HB3 H 1 2.44 0.01 . 2 . . . . 77 . . . 5819 1 496 . 1 1 45 45 ASN C C 13 173.2 0.1 . 1 . . . . 77 . . . 5819 1 497 . 1 1 45 45 ASN CA C 13 51.9 0.1 . 1 . . . . 77 . . . 5819 1 498 . 1 1 45 45 ASN CB C 13 39.6 0.1 . 1 . . . . 77 . . . 5819 1 499 . 1 1 46 46 GLN H H 1 6.97 0.01 . 1 . . . . 78 . . . 5819 1 500 . 1 1 46 46 GLN HA H 1 5.58 0.01 . 1 . . . . 78 . . . 5819 1 501 . 1 1 46 46 GLN HB2 H 1 1.72 0.01 . 2 . . . . 78 . . . 5819 1 502 . 1 1 46 46 GLN HB3 H 1 1.43 0.01 . 2 . . . . 78 . . . 5819 1 503 . 1 1 46 46 GLN HG2 H 1 2.23 0.01 . 1 . . . . 78 . . . 5819 1 504 . 1 1 46 46 GLN HG3 H 1 2.23 0.01 . 1 . . . . 78 . . . 5819 1 505 . 1 1 46 46 GLN C C 13 173.2 0.1 . 1 . . . . 78 . . . 5819 1 506 . 1 1 46 46 GLN CA C 13 54.4 0.1 . 1 . . . . 78 . . . 5819 1 507 . 1 1 46 46 GLN CB C 13 33.8 0.1 . 1 . . . . 78 . . . 5819 1 508 . 1 1 46 46 GLN CG C 13 35.0 0.1 . 1 . . . . 78 . . . 5819 1 509 . 1 1 46 46 GLN N N 15 118.6 0.1 . 1 . . . . 78 . . . 5819 1 510 . 1 1 47 47 TYR H H 1 8.91 0.01 . 1 . . . . 79 . . . 5819 1 511 . 1 1 47 47 TYR HA H 1 5.10 0.01 . 1 . . . . 79 . . . 5819 1 512 . 1 1 47 47 TYR HB2 H 1 2.52 0.01 . 1 . . . . 79 . . . 5819 1 513 . 1 1 47 47 TYR HB3 H 1 2.52 0.01 . 1 . . . . 79 . . . 5819 1 514 . 1 1 47 47 TYR C C 13 174.3 0.1 . 1 . . . . 79 . . . 5819 1 515 . 1 1 47 47 TYR CA C 13 56.2 0.1 . 1 . . . . 79 . . . 5819 1 516 . 1 1 47 47 TYR CB C 13 40.8 0.1 . 1 . . . . 79 . . . 5819 1 517 . 1 1 47 47 TYR N N 15 124.6 0.1 . 1 . . . . 79 . . . 5819 1 518 . 1 1 47 47 TYR HD1 H 1 6.66 0.01 . 1 . . . . 79 . . . 5819 1 519 . 1 1 47 47 TYR HD2 H 1 6.66 0.01 . 1 . . . . 79 . . . 5819 1 520 . 1 1 47 47 TYR HE1 H 1 6.46 0.01 . 1 . . . . 79 . . . 5819 1 521 . 1 1 47 47 TYR HE2 H 1 6.46 0.01 . 1 . . . . 79 . . . 5819 1 522 . 1 1 48 48 THR H H 1 9.63 0.01 . 1 . . . . 80 . . . 5819 1 523 . 1 1 48 48 THR HA H 1 5.12 0.01 . 1 . . . . 80 . . . 5819 1 524 . 1 1 48 48 THR HB H 1 3.72 0.01 . 1 . . . . 80 . . . 5819 1 525 . 1 1 48 48 THR HG21 H 1 0.58 0.01 . 1 . . . . 80 . . . 5819 1 526 . 1 1 48 48 THR HG22 H 1 0.58 0.01 . 1 . . . . 80 . . . 5819 1 527 . 1 1 48 48 THR HG23 H 1 0.58 0.01 . 1 . . . . 80 . . . 5819 1 528 . 1 1 48 48 THR C C 13 172.2 0.1 . 1 . . . . 80 . . . 5819 1 529 . 1 1 48 48 THR CA C 13 61.3 0.1 . 1 . . . . 80 . . . 5819 1 530 . 1 1 48 48 THR CB C 13 69.6 0.1 . 1 . . . . 80 . . . 5819 1 531 . 1 1 48 48 THR CG2 C 13 19.8 0.1 . 1 . . . . 80 . . . 5819 1 532 . 1 1 48 48 THR N N 15 121.3 0.1 . 1 . . . . 80 . . . 5819 1 533 . 1 1 49 49 VAL H H 1 8.76 0.01 . 1 . . . . 81 . . . 5819 1 534 . 1 1 49 49 VAL HA H 1 5.12 0.01 . 1 . . . . 81 . . . 5819 1 535 . 1 1 49 49 VAL HB H 1 1.64 0.01 . 1 . . . . 81 . . . 5819 1 536 . 1 1 49 49 VAL HG11 H 1 0.58 0.01 . 2 . . . . 81 . . . 5819 1 537 . 1 1 49 49 VAL HG12 H 1 0.58 0.01 . 2 . . . . 81 . . . 5819 1 538 . 1 1 49 49 VAL HG13 H 1 0.58 0.01 . 2 . . . . 81 . . . 5819 1 539 . 1 1 49 49 VAL HG21 H 1 0.79 0.01 . 2 . . . . 81 . . . 5819 1 540 . 1 1 49 49 VAL HG22 H 1 0.79 0.01 . 2 . . . . 81 . . . 5819 1 541 . 1 1 49 49 VAL HG23 H 1 0.79 0.01 . 2 . . . . 81 . . . 5819 1 542 . 1 1 49 49 VAL C C 13 174.6 0.1 . 1 . . . . 81 . . . 5819 1 543 . 1 1 49 49 VAL CA C 13 59.4 0.1 . 1 . . . . 81 . . . 5819 1 544 . 1 1 49 49 VAL CB C 13 34.0 0.1 . 1 . . . . 81 . . . 5819 1 545 . 1 1 49 49 VAL CG1 C 13 21.3 0.1 . 2 . . . . 81 . . . 5819 1 546 . 1 1 49 49 VAL CG2 C 13 21.1 0.1 . 2 . . . . 81 . . . 5819 1 547 . 1 1 49 49 VAL N N 15 125.7 0.1 . 1 . . . . 81 . . . 5819 1 548 . 1 1 50 50 TYR H H 1 9.15 0.01 . 1 . . . . 82 . . . 5819 1 549 . 1 1 50 50 TYR HA H 1 4.65 0.01 . 1 . . . . 82 . . . 5819 1 550 . 1 1 50 50 TYR HB2 H 1 2.39 0.01 . 2 . . . . 82 . . . 5819 1 551 . 1 1 50 50 TYR HB3 H 1 1.33 0.01 . 2 . . . . 82 . . . 5819 1 552 . 1 1 50 50 TYR C C 13 174.7 0.1 . 1 . . . . 82 . . . 5819 1 553 . 1 1 50 50 TYR CA C 13 58.4 0.1 . 1 . . . . 82 . . . 5819 1 554 . 1 1 50 50 TYR CB C 13 36.9 0.1 . 1 . . . . 82 . . . 5819 1 555 . 1 1 50 50 TYR N N 15 129.7 0.1 . 1 . . . . 82 . . . 5819 1 556 . 1 1 50 50 TYR HD1 H 1 6.23 0.01 . 1 . . . . 82 . . . 5819 1 557 . 1 1 50 50 TYR HD2 H 1 6.23 0.01 . 1 . . . . 82 . . . 5819 1 558 . 1 1 50 50 TYR HE1 H 1 6.22 0.01 . 9 . . . . 82 . . . 5819 1 559 . 1 1 50 50 TYR HE2 H 1 6.22 0.01 . 9 . . . . 82 . . . 5819 1 560 . 1 1 51 51 VAL H H 1 8.74 0.01 . 1 . . . . 83 . . . 5819 1 561 . 1 1 51 51 VAL HA H 1 5.42 0.01 . 1 . . . . 83 . . . 5819 1 562 . 1 1 51 51 VAL HB H 1 1.91 0.01 . 1 . . . . 83 . . . 5819 1 563 . 1 1 51 51 VAL HG11 H 1 1.09 0.01 . 2 . . . . 83 . . . 5819 1 564 . 1 1 51 51 VAL HG12 H 1 1.09 0.01 . 2 . . . . 83 . . . 5819 1 565 . 1 1 51 51 VAL HG13 H 1 1.09 0.01 . 2 . . . . 83 . . . 5819 1 566 . 1 1 51 51 VAL HG21 H 1 1.11 0.01 . 2 . . . . 83 . . . 5819 1 567 . 1 1 51 51 VAL HG22 H 1 1.11 0.01 . 2 . . . . 83 . . . 5819 1 568 . 1 1 51 51 VAL HG23 H 1 1.11 0.01 . 2 . . . . 83 . . . 5819 1 569 . 1 1 51 51 VAL C C 13 175.7 0.1 . 1 . . . . 83 . . . 5819 1 570 . 1 1 51 51 VAL CA C 13 59.9 0.1 . 1 . . . . 83 . . . 5819 1 571 . 1 1 51 51 VAL CB C 13 34.7 0.1 . 1 . . . . 83 . . . 5819 1 572 . 1 1 51 51 VAL CG1 C 13 22.8 0.1 . 2 . . . . 83 . . . 5819 1 573 . 1 1 51 51 VAL CG2 C 13 20.8 0.1 . 2 . . . . 83 . . . 5819 1 574 . 1 1 51 51 VAL N N 15 123.9 0.1 . 1 . . . . 83 . . . 5819 1 575 . 1 1 52 52 LEU H H 1 9.68 0.01 . 1 . . . . 84 . . . 5819 1 576 . 1 1 52 52 LEU HA H 1 5.18 0.01 . 1 . . . . 84 . . . 5819 1 577 . 1 1 52 52 LEU HB2 H 1 1.96 0.01 . 2 . . . . 84 . . . 5819 1 578 . 1 1 52 52 LEU HB3 H 1 1.70 0.01 . 2 . . . . 84 . . . 5819 1 579 . 1 1 52 52 LEU HG H 1 1.56 0.01 . 1 . . . . 84 . . . 5819 1 580 . 1 1 52 52 LEU HD11 H 1 0.59 0.01 . 2 . . . . 84 . . . 5819 1 581 . 1 1 52 52 LEU HD12 H 1 0.59 0.01 . 2 . . . . 84 . . . 5819 1 582 . 1 1 52 52 LEU HD13 H 1 0.59 0.01 . 2 . . . . 84 . . . 5819 1 583 . 1 1 52 52 LEU HD21 H 1 0.60 0.01 . 2 . . . . 84 . . . 5819 1 584 . 1 1 52 52 LEU HD22 H 1 0.60 0.01 . 2 . . . . 84 . . . 5819 1 585 . 1 1 52 52 LEU HD23 H 1 0.60 0.01 . 2 . . . . 84 . . . 5819 1 586 . 1 1 52 52 LEU C C 13 175.0 0.1 . 1 . . . . 84 . . . 5819 1 587 . 1 1 52 52 LEU CA C 13 52.6 0.1 . 1 . . . . 84 . . . 5819 1 588 . 1 1 52 52 LEU CB C 13 46.0 0.1 . 1 . . . . 84 . . . 5819 1 589 . 1 1 52 52 LEU CG C 13 27.2 0.1 . 1 . . . . 84 . . . 5819 1 590 . 1 1 52 52 LEU CD1 C 13 25.9 0.1 . 2 . . . . 84 . . . 5819 1 591 . 1 1 52 52 LEU CD2 C 13 24.7 0.1 . 2 . . . . 84 . . . 5819 1 592 . 1 1 52 52 LEU N N 15 128.7 0.1 . 1 . . . . 84 . . . 5819 1 593 . 1 1 53 53 ALA H H 1 8.75 0.01 . 1 . . . . 85 . . . 5819 1 594 . 1 1 53 53 ALA HA H 1 4.59 0.01 . 1 . . . . 85 . . . 5819 1 595 . 1 1 53 53 ALA HB1 H 1 1.03 0.01 . 1 . . . . 85 . . . 5819 1 596 . 1 1 53 53 ALA HB2 H 1 1.03 0.01 . 1 . . . . 85 . . . 5819 1 597 . 1 1 53 53 ALA HB3 H 1 1.03 0.01 . 1 . . . . 85 . . . 5819 1 598 . 1 1 53 53 ALA C C 13 172.7 0.1 . 1 . . . . 85 . . . 5819 1 599 . 1 1 53 53 ALA CA C 13 49.9 0.1 . 1 . . . . 85 . . . 5819 1 600 . 1 1 53 53 ALA CB C 13 20.8 0.1 . 1 . . . . 85 . . . 5819 1 601 . 1 1 53 53 ALA N N 15 130.7 0.1 . 1 . . . . 85 . . . 5819 1 602 . 1 1 54 54 PHE H H 1 7.53 0.01 . 1 . . . . 86 . . . 5819 1 603 . 1 1 54 54 PHE HA H 1 5.20 0.01 . 1 . . . . 86 . . . 5819 1 604 . 1 1 54 54 PHE HB2 H 1 2.95 0.01 . 2 . . . . 86 . . . 5819 1 605 . 1 1 54 54 PHE HB3 H 1 2.23 0.01 . 2 . . . . 86 . . . 5819 1 606 . 1 1 54 54 PHE C C 13 172.1 0.1 . 1 . . . . 86 . . . 5819 1 607 . 1 1 54 54 PHE CA C 13 53.8 0.1 . 1 . . . . 86 . . . 5819 1 608 . 1 1 54 54 PHE CB C 13 42.5 0.1 . 1 . . . . 86 . . . 5819 1 609 . 1 1 54 54 PHE N N 15 116.7 0.1 . 1 . . . . 86 . . . 5819 1 610 . 1 1 54 54 PHE HD1 H 1 6.62 0.01 . 1 . . . . 86 . . . 5819 1 611 . 1 1 54 54 PHE HD2 H 1 6.62 0.01 . 1 . . . . 86 . . . 5819 1 612 . 1 1 54 54 PHE HE1 H 1 6.95 0.01 . 1 . . . . 86 . . . 5819 1 613 . 1 1 54 54 PHE HE2 H 1 6.95 0.01 . 1 . . . . 86 . . . 5819 1 614 . 1 1 54 54 PHE HZ H 1 7.13 0.01 . 1 . . . . 86 . . . 5819 1 615 . 1 1 55 55 ALA H H 1 10.52 0.01 . 1 . . . . 87 . . . 5819 1 616 . 1 1 55 55 ALA HA H 1 3.66 0.01 . 1 . . . . 87 . . . 5819 1 617 . 1 1 55 55 ALA HB1 H 1 0.16 0.01 . 1 . . . . 87 . . . 5819 1 618 . 1 1 55 55 ALA HB2 H 1 0.16 0.01 . 1 . . . . 87 . . . 5819 1 619 . 1 1 55 55 ALA HB3 H 1 0.16 0.01 . 1 . . . . 87 . . . 5819 1 620 . 1 1 55 55 ALA C C 13 177.8 0.1 . 1 . . . . 87 . . . 5819 1 621 . 1 1 55 55 ALA CA C 13 46.2 0.1 . 1 . . . . 87 . . . 5819 1 622 . 1 1 55 55 ALA CB C 13 15.2 0.1 . 1 . . . . 87 . . . 5819 1 623 . 1 1 55 55 ALA N N 15 125.2 0.1 . 1 . . . . 87 . . . 5819 1 624 . 1 1 56 56 PHE H H 1 7.99 0.01 . 1 . . . . 88 . . . 5819 1 625 . 1 1 56 56 PHE HA H 1 5.42 0.01 . 1 . . . . 88 . . . 5819 1 626 . 1 1 56 56 PHE HB2 H 1 2.79 0.01 . 2 . . . . 88 . . . 5819 1 627 . 1 1 56 56 PHE HB3 H 1 2.60 0.01 . 2 . . . . 88 . . . 5819 1 628 . 1 1 56 56 PHE C C 13 173.5 0.1 . 1 . . . . 88 . . . 5819 1 629 . 1 1 56 56 PHE CA C 13 58.9 0.1 . 1 . . . . 88 . . . 5819 1 630 . 1 1 56 56 PHE CB C 13 40.3 0.1 . 1 . . . . 88 . . . 5819 1 631 . 1 1 56 56 PHE N N 15 129.9 0.1 . 1 . . . . 88 . . . 5819 1 632 . 1 1 57 57 GLY H H 1 8.40 0.01 . 1 . . . . 89 . . . 5819 1 633 . 1 1 57 57 GLY HA2 H 1 3.45 0.01 . 1 . . . . 89 . . . 5819 1 634 . 1 1 57 57 GLY HA3 H 1 3.45 0.01 . 1 . . . . 89 . . . 5819 1 635 . 1 1 57 57 GLY C C 13 177.7 0.1 . 1 . . . . 89 . . . 5819 1 636 . 1 1 57 57 GLY CA C 13 45.2 0.1 . 1 . . . . 89 . . . 5819 1 637 . 1 1 57 57 GLY N N 15 112.5 0.1 . 1 . . . . 89 . . . 5819 1 638 . 1 1 58 58 TYR H H 1 8.17 0.01 . 1 . . . . 90 . . . 5819 1 639 . 1 1 58 58 TYR HA H 1 5.36 0.01 . 1 . . . . 90 . . . 5819 1 640 . 1 1 58 58 TYR HB2 H 1 2.73 0.01 . 2 . . . . 90 . . . 5819 1 641 . 1 1 58 58 TYR HB3 H 1 2.55 0.01 . 2 . . . . 90 . . . 5819 1 642 . 1 1 58 58 TYR C C 13 175.2 0.1 . 1 . . . . 90 . . . 5819 1 643 . 1 1 58 58 TYR CA C 13 56.0 0.1 . 1 . . . . 90 . . . 5819 1 644 . 1 1 58 58 TYR CB C 13 41.8 0.1 . 1 . . . . 90 . . . 5819 1 645 . 1 1 58 58 TYR N N 15 112.3 0.1 . 1 . . . . 90 . . . 5819 1 646 . 1 1 58 58 TYR HD1 H 1 6.64 0.01 . 1 . . . . 90 . . . 5819 1 647 . 1 1 58 58 TYR HD2 H 1 6.64 0.01 . 1 . . . . 90 . . . 5819 1 648 . 1 1 58 58 TYR HE1 H 1 6.26 0.01 . 1 . . . . 90 . . . 5819 1 649 . 1 1 58 58 TYR HE2 H 1 6.26 0.01 . 1 . . . . 90 . . . 5819 1 650 . 1 1 59 59 GLN H H 1 9.19 0.01 . 1 . . . . 91 . . . 5819 1 651 . 1 1 59 59 GLN C C 13 173.0 0.1 . 1 . . . . 91 . . . 5819 1 652 . 1 1 59 59 GLN CA C 13 51.9 0.1 . 1 . . . . 91 . . . 5819 1 653 . 1 1 59 59 GLN CB C 13 33.8 0.1 . 1 . . . . 91 . . . 5819 1 654 . 1 1 59 59 GLN N N 15 121.1 0.1 . 1 . . . . 91 . . . 5819 1 655 . 1 1 60 60 PRO HA H 1 4.75 0.01 . 1 . . . . 92 . . . 5819 1 656 . 1 1 60 60 PRO HB2 H 1 2.47 0.01 . 2 . . . . 92 . . . 5819 1 657 . 1 1 60 60 PRO HB3 H 1 2.12 0.01 . 2 . . . . 92 . . . 5819 1 658 . 1 1 60 60 PRO HG2 H 1 1.99 0.01 . 2 . . . . 92 . . . 5819 1 659 . 1 1 60 60 PRO HG3 H 1 1.83 0.01 . 2 . . . . 92 . . . 5819 1 660 . 1 1 60 60 PRO HD2 H 1 4.09 0.01 . 2 . . . . 92 . . . 5819 1 661 . 1 1 60 60 PRO HD3 H 1 3.50 0.01 . 2 . . . . 92 . . . 5819 1 662 . 1 1 60 60 PRO C C 13 174.3 0.1 . 1 . . . . 92 . . . 5819 1 663 . 1 1 60 60 PRO CA C 13 62.6 0.1 . 1 . . . . 92 . . . 5819 1 664 . 1 1 60 60 PRO CB C 13 34.7 0.1 . 1 . . . . 92 . . . 5819 1 665 . 1 1 60 60 PRO CG C 13 25.5 0.1 . 1 . . . . 92 . . . 5819 1 666 . 1 1 60 60 PRO CD C 13 49.4 0.1 . 1 . . . . 92 . . . 5819 1 667 . 1 1 61 61 ASN H H 1 8.24 0.01 . 1 . . . . 93 . . . 5819 1 668 . 1 1 61 61 ASN HA H 1 5.10 0.01 . 1 . . . . 93 . . . 5819 1 669 . 1 1 61 61 ASN HB2 H 1 3.24 0.01 . 9 . . . . 93 . . . 5819 1 670 . 1 1 61 61 ASN HB3 H 1 3.07 0.01 . 9 . . . . 93 . . . 5819 1 671 . 1 1 61 61 ASN C C 13 173.4 0.1 . 1 . . . . 93 . . . 5819 1 672 . 1 1 61 61 ASN CA C 13 50.8 0.1 . 1 . . . . 93 . . . 5819 1 673 . 1 1 61 61 ASN CB C 13 40.5 0.1 . 1 . . . . 93 . . . 5819 1 674 . 1 1 61 61 ASN N N 15 113.0 0.1 . 1 . . . . 93 . . . 5819 1 675 . 1 1 62 62 PRO HA H 1 5.26 0.01 . 1 . . . . 94 . . . 5819 1 676 . 1 1 62 62 PRO HB2 H 1 2.23 0.01 . 2 . . . . 94 . . . 5819 1 677 . 1 1 62 62 PRO HB3 H 1 1.78 0.01 . 2 . . . . 94 . . . 5819 1 678 . 1 1 62 62 PRO HG2 H 1 1.96 0.01 . 2 . . . . 94 . . . 5819 1 679 . 1 1 62 62 PRO HG3 H 1 1.80 0.01 . 9 . . . . 94 . . . 5819 1 680 . 1 1 62 62 PRO HD2 H 1 3.69 0.01 . 2 . . . . 94 . . . 5819 1 681 . 1 1 62 62 PRO HD3 H 1 3.53 0.01 . 2 . . . . 94 . . . 5819 1 682 . 1 1 62 62 PRO C C 13 176.5 0.1 . 1 . . . . 94 . . . 5819 1 683 . 1 1 62 62 PRO CA C 13 63.3 0.1 . 1 . . . . 94 . . . 5819 1 684 . 1 1 62 62 PRO CB C 13 34.7 0.1 . 1 . . . . 94 . . . 5819 1 685 . 1 1 62 62 PRO CG C 13 24.5 0.1 . 1 . . . . 94 . . . 5819 1 686 . 1 1 62 62 PRO CD C 13 50.1 0.1 . 1 . . . . 94 . . . 5819 1 687 . 1 1 63 63 ILE H H 1 8.36 0.01 . 1 . . . . 95 . . . 5819 1 688 . 1 1 63 63 ILE HA H 1 4.06 0.01 . 1 . . . . 95 . . . 5819 1 689 . 1 1 63 63 ILE HB H 1 1.80 0.01 . 1 . . . . 95 . . . 5819 1 690 . 1 1 63 63 ILE HG12 H 1 1.93 0.01 . 9 . . . . 95 . . . 5819 1 691 . 1 1 63 63 ILE HG13 H 1 1.04 0.01 . 9 . . . . 95 . . . 5819 1 692 . 1 1 63 63 ILE HG21 H 1 0.87 0.01 . 1 . . . . 95 . . . 5819 1 693 . 1 1 63 63 ILE HG22 H 1 0.87 0.01 . 1 . . . . 95 . . . 5819 1 694 . 1 1 63 63 ILE HG23 H 1 0.87 0.01 . 1 . . . . 95 . . . 5819 1 695 . 1 1 63 63 ILE HD11 H 1 0.95 0.01 . 1 . . . . 95 . . . 5819 1 696 . 1 1 63 63 ILE HD12 H 1 0.95 0.01 . 1 . . . . 95 . . . 5819 1 697 . 1 1 63 63 ILE HD13 H 1 0.95 0.01 . 1 . . . . 95 . . . 5819 1 698 . 1 1 63 63 ILE C C 13 174.2 0.1 . 1 . . . . 95 . . . 5819 1 699 . 1 1 63 63 ILE CA C 13 61.3 0.1 . 1 . . . . 95 . . . 5819 1 700 . 1 1 63 63 ILE CB C 13 39.6 0.1 . 1 . . . . 95 . . . 5819 1 701 . 1 1 63 63 ILE CG1 C 13 28.4 0.1 . 1 . . . . 95 . . . 5819 1 702 . 1 1 63 63 ILE CG2 C 13 18.9 0.1 . 1 . . . . 95 . . . 5819 1 703 . 1 1 63 63 ILE CD1 C 13 15.2 0.1 . 1 . . . . 95 . . . 5819 1 704 . 1 1 63 63 ILE N N 15 120.0 0.1 . 1 . . . . 95 . . . 5819 1 705 . 1 1 64 64 GLU H H 1 8.48 0.01 . 1 . . . . 96 . . . 5819 1 706 . 1 1 64 64 GLU HA H 1 5.47 0.01 . 1 . . . . 96 . . . 5819 1 707 . 1 1 64 64 GLU HB2 H 1 1.75 0.01 . 1 . . . . 96 . . . 5819 1 708 . 1 1 64 64 GLU HB3 H 1 1.75 0.01 . 1 . . . . 96 . . . 5819 1 709 . 1 1 64 64 GLU HG2 H 1 2.07 0.01 . 2 . . . . 96 . . . 5819 1 710 . 1 1 64 64 GLU HG3 H 1 1.88 0.01 . 2 . . . . 96 . . . 5819 1 711 . 1 1 64 64 GLU C C 13 175.7 0.1 . 1 . . . . 96 . . . 5819 1 712 . 1 1 64 64 GLU CA C 13 54.8 0.1 . 1 . . . . 96 . . . 5819 1 713 . 1 1 64 64 GLU CB C 13 31.3 0.1 . 1 . . . . 96 . . . 5819 1 714 . 1 1 64 64 GLU CG C 13 36.7 0.1 . 1 . . . . 96 . . . 5819 1 715 . 1 1 64 64 GLU N N 15 128.9 0.1 . 1 . . . . 96 . . . 5819 1 716 . 1 1 65 65 VAL H H 1 8.50 0.01 . 1 . . . . 97 . . . 5819 1 717 . 1 1 65 65 VAL HB H 1 1.89 0.01 . 9 . . . . 97 . . . 5819 1 718 . 1 1 65 65 VAL HG11 H 1 0.60 0.01 . 2 . . . . 97 . . . 5819 1 719 . 1 1 65 65 VAL HG12 H 1 0.60 0.01 . 2 . . . . 97 . . . 5819 1 720 . 1 1 65 65 VAL HG13 H 1 0.60 0.01 . 2 . . . . 97 . . . 5819 1 721 . 1 1 65 65 VAL HG21 H 1 0.45 0.01 . 2 . . . . 97 . . . 5819 1 722 . 1 1 65 65 VAL HG22 H 1 0.45 0.01 . 2 . . . . 97 . . . 5819 1 723 . 1 1 65 65 VAL HG23 H 1 0.45 0.01 . 2 . . . . 97 . . . 5819 1 724 . 1 1 65 65 VAL C C 13 172.4 0.1 . 1 . . . . 97 . . . 5819 1 725 . 1 1 65 65 VAL CA C 13 56.6 0.1 . 1 . . . . 97 . . . 5819 1 726 . 1 1 65 65 VAL CB C 13 34.1 0.1 . 1 . . . . 97 . . . 5819 1 727 . 1 1 65 65 VAL CG1 C 13 22.3 0.1 . 2 . . . . 97 . . . 5819 1 728 . 1 1 65 65 VAL CG2 C 13 18.0 0.1 . 2 . . . . 97 . . . 5819 1 729 . 1 1 65 65 VAL N N 15 115.2 0.1 . 1 . . . . 97 . . . 5819 1 730 . 1 1 66 66 PRO HA H 1 4.67 0.01 . 1 . . . . 98 . . . 5819 1 731 . 1 1 66 66 PRO HB2 H 1 2.20 0.01 . 2 . . . . 98 . . . 5819 1 732 . 1 1 66 66 PRO HB3 H 1 1.75 0.01 . 2 . . . . 98 . . . 5819 1 733 . 1 1 66 66 PRO HG2 H 1 1.59 0.01 . 2 . . . . 98 . . . 5819 1 734 . 1 1 66 66 PRO HG3 H 1 1.48 0.01 . 2 . . . . 98 . . . 5819 1 735 . 1 1 66 66 PRO HD2 H 1 3.13 0.01 . 2 . . . . 98 . . . 5819 1 736 . 1 1 66 66 PRO HD3 H 1 2.73 0.01 . 2 . . . . 98 . . . 5819 1 737 . 1 1 66 66 PRO C C 13 177.4 0.1 . 1 . . . . 98 . . . 5819 1 738 . 1 1 66 66 PRO CA C 13 61.3 0.1 . 1 . . . . 98 . . . 5819 1 739 . 1 1 66 66 PRO CB C 13 32.0 0.1 . 1 . . . . 98 . . . 5819 1 740 . 1 1 66 66 PRO CG C 13 27.2 0.1 . 1 . . . . 98 . . . 5819 1 741 . 1 1 66 66 PRO CD C 13 49.6 0.1 . 1 . . . . 98 . . . 5819 1 742 . 1 1 67 67 GLN H H 1 8.51 0.01 . 1 . . . . 99 . . . 5819 1 743 . 1 1 67 67 GLN HA H 1 3.90 0.01 . 1 . . . . 99 . . . 5819 1 744 . 1 1 67 67 GLN HB2 H 1 1.86 0.01 . 1 . . . . 99 . . . 5819 1 745 . 1 1 67 67 GLN HB3 H 1 1.86 0.01 . 1 . . . . 99 . . . 5819 1 746 . 1 1 67 67 GLN HG2 H 1 2.36 0.01 . 2 . . . . 99 . . . 5819 1 747 . 1 1 67 67 GLN HG3 H 1 2.07 0.01 . 2 . . . . 99 . . . 5819 1 748 . 1 1 67 67 GLN HE21 H 1 7.84 0.01 . 2 . . . . 99 . . . 5819 1 749 . 1 1 67 67 GLN HE22 H 1 6.78 0.01 . 2 . . . . 99 . . . 5819 1 750 . 1 1 67 67 GLN C C 13 176.7 0.1 . 1 . . . . 99 . . . 5819 1 751 . 1 1 67 67 GLN CA C 13 56.7 0.1 . 1 . . . . 99 . . . 5819 1 752 . 1 1 67 67 GLN CB C 13 27.9 0.1 . 1 . . . . 99 . . . 5819 1 753 . 1 1 67 67 GLN CG C 13 32.3 0.1 . 1 . . . . 99 . . . 5819 1 754 . 1 1 67 67 GLN CD C 13 178.4 0.1 . 1 . . . . 99 . . . 5819 1 755 . 1 1 67 67 GLN N N 15 121.5 0.1 . 1 . . . . 99 . . . 5819 1 756 . 1 1 67 67 GLN NE2 N 15 110.3 0.1 . 1 . . . . 99 . . . 5819 1 757 . 1 1 68 68 GLY H H 1 8.74 0.01 . 1 . . . . 100 . . . 5819 1 758 . 1 1 68 68 GLY HA2 H 1 4.14 0.01 . 2 . . . . 100 . . . 5819 1 759 . 1 1 68 68 GLY HA3 H 1 3.37 0.01 . 2 . . . . 100 . . . 5819 1 760 . 1 1 68 68 GLY C C 13 172.7 0.1 . 1 . . . . 100 . . . 5819 1 761 . 1 1 68 68 GLY CA C 13 46.2 0.1 . 1 . . . . 100 . . . 5819 1 762 . 1 1 68 68 GLY N N 15 112.1 0.1 . 1 . . . . 100 . . . 5819 1 763 . 1 1 69 69 ALA H H 1 7.01 0.01 . 1 . . . . 101 . . . 5819 1 764 . 1 1 69 69 ALA HA H 1 4.57 0.01 . 1 . . . . 101 . . . 5819 1 765 . 1 1 69 69 ALA HB1 H 1 1.33 0.01 . 1 . . . . 101 . . . 5819 1 766 . 1 1 69 69 ALA HB2 H 1 1.33 0.01 . 1 . . . . 101 . . . 5819 1 767 . 1 1 69 69 ALA HB3 H 1 1.33 0.01 . 1 . . . . 101 . . . 5819 1 768 . 1 1 69 69 ALA C C 13 176.6 0.1 . 1 . . . . 101 . . . 5819 1 769 . 1 1 69 69 ALA CA C 13 50.6 0.1 . 1 . . . . 101 . . . 5819 1 770 . 1 1 69 69 ALA CB C 13 20.8 0.1 . 1 . . . . 101 . . . 5819 1 771 . 1 1 69 69 ALA N N 15 122.3 0.1 . 1 . . . . 101 . . . 5819 1 772 . 1 1 70 70 GLU H H 1 8.28 0.01 . 1 . . . . 102 . . . 5819 1 773 . 1 1 70 70 GLU HA H 1 4.33 0.01 . 1 . . . . 102 . . . 5819 1 774 . 1 1 70 70 GLU HB2 H 1 1.86 0.01 . 1 . . . . 102 . . . 5819 1 775 . 1 1 70 70 GLU HB3 H 1 1.86 0.01 . 1 . . . . 102 . . . 5819 1 776 . 1 1 70 70 GLU HG2 H 1 2.07 0.01 . 2 . . . . 102 . . . 5819 1 777 . 1 1 70 70 GLU HG3 H 1 1.99 0.01 . 2 . . . . 102 . . . 5819 1 778 . 1 1 70 70 GLU C C 13 173.9 0.1 . 1 . . . . 102 . . . 5819 1 779 . 1 1 70 70 GLU CA C 13 56.9 0.1 . 1 . . . . 102 . . . 5819 1 780 . 1 1 70 70 GLU CB C 13 30.3 0.1 . 1 . . . . 102 . . . 5819 1 781 . 1 1 70 70 GLU CG C 13 36.9 0.1 . 1 . . . . 102 . . . 5819 1 782 . 1 1 70 70 GLU N N 15 123.0 0.1 . 1 . . . . 102 . . . 5819 1 783 . 1 1 71 71 ILE H H 1 9.14 0.01 . 1 . . . . 103 . . . 5819 1 784 . 1 1 71 71 ILE HA H 1 4.83 0.01 . 1 . . . . 103 . . . 5819 1 785 . 1 1 71 71 ILE HB H 1 2.28 0.01 . 1 . . . . 103 . . . 5819 1 786 . 1 1 71 71 ILE HG12 H 1 2.38 0.01 . 2 . . . . 103 . . . 5819 1 787 . 1 1 71 71 ILE HG13 H 1 1.25 0.01 . 9 . . . . 103 . . . 5819 1 788 . 1 1 71 71 ILE HG21 H 1 -0.06 0.01 . 1 . . . . 103 . . . 5819 1 789 . 1 1 71 71 ILE HG22 H 1 -0.06 0.01 . 1 . . . . 103 . . . 5819 1 790 . 1 1 71 71 ILE HG23 H 1 -0.06 0.01 . 1 . . . . 103 . . . 5819 1 791 . 1 1 71 71 ILE HD11 H 1 0.66 0.01 . 1 . . . . 103 . . . 5819 1 792 . 1 1 71 71 ILE HD12 H 1 0.66 0.01 . 1 . . . . 103 . . . 5819 1 793 . 1 1 71 71 ILE HD13 H 1 0.66 0.01 . 1 . . . . 103 . . . 5819 1 794 . 1 1 71 71 ILE C C 13 175.2 0.1 . 1 . . . . 103 . . . 5819 1 795 . 1 1 71 71 ILE CA C 13 57.2 0.1 . 1 . . . . 103 . . . 5819 1 796 . 1 1 71 71 ILE CB C 13 35.7 0.1 . 1 . . . . 103 . . . 5819 1 797 . 1 1 71 71 ILE CG1 C 13 28.1 0.1 . 1 . . . . 103 . . . 5819 1 798 . 1 1 71 71 ILE CG2 C 13 17.9 0.1 . 1 . . . . 103 . . . 5819 1 799 . 1 1 71 71 ILE CD1 C 13 10.3 0.1 . 1 . . . . 103 . . . 5819 1 800 . 1 1 71 71 ILE N N 15 130.4 0.1 . 1 . . . . 103 . . . 5819 1 801 . 1 1 72 72 VAL H H 1 9.03 0.01 . 1 . . . . 104 . . . 5819 1 802 . 1 1 72 72 VAL HA H 1 4.38 0.01 . 1 . . . . 104 . . . 5819 1 803 . 1 1 72 72 VAL HB H 1 2.20 0.01 . 1 . . . . 104 . . . 5819 1 804 . 1 1 72 72 VAL HG11 H 1 0.67 0.01 . 2 . . . . 104 . . . 5819 1 805 . 1 1 72 72 VAL HG12 H 1 0.67 0.01 . 2 . . . . 104 . . . 5819 1 806 . 1 1 72 72 VAL HG13 H 1 0.67 0.01 . 2 . . . . 104 . . . 5819 1 807 . 1 1 72 72 VAL HG21 H 1 0.64 0.01 . 2 . . . . 104 . . . 5819 1 808 . 1 1 72 72 VAL HG22 H 1 0.64 0.01 . 2 . . . . 104 . . . 5819 1 809 . 1 1 72 72 VAL HG23 H 1 0.64 0.01 . 2 . . . . 104 . . . 5819 1 810 . 1 1 72 72 VAL C C 13 175.5 0.1 . 1 . . . . 104 . . . 5819 1 811 . 1 1 72 72 VAL CA C 13 60.6 0.1 . 1 . . . . 104 . . . 5819 1 812 . 1 1 72 72 VAL CB C 13 31.3 0.1 . 1 . . . . 104 . . . 5819 1 813 . 1 1 72 72 VAL CG1 C 13 21.3 0.1 . 2 . . . . 104 . . . 5819 1 814 . 1 1 72 72 VAL CG2 C 13 19.8 0.1 . 2 . . . . 104 . . . 5819 1 815 . 1 1 72 72 VAL N N 15 127.3 0.1 . 1 . . . . 104 . . . 5819 1 816 . 1 1 73 73 PHE H H 1 9.52 0.01 . 1 . . . . 105 . . . 5819 1 817 . 1 1 73 73 PHE HA H 1 5.02 0.01 . 1 . . . . 105 . . . 5819 1 818 . 1 1 73 73 PHE HB2 H 1 3.03 0.01 . 2 . . . . 105 . . . 5819 1 819 . 1 1 73 73 PHE HB3 H 1 2.47 0.01 . 2 . . . . 105 . . . 5819 1 820 . 1 1 73 73 PHE C C 13 175.5 0.1 . 1 . . . . 105 . . . 5819 1 821 . 1 1 73 73 PHE CA C 13 57.4 0.1 . 1 . . . . 105 . . . 5819 1 822 . 1 1 73 73 PHE CB C 13 39.9 0.1 . 1 . . . . 105 . . . 5819 1 823 . 1 1 73 73 PHE N N 15 124.8 0.1 . 1 . . . . 105 . . . 5819 1 824 . 1 1 73 73 PHE HD1 H 1 7.19 0.01 . 1 . . . . 105 . . . 5819 1 825 . 1 1 73 73 PHE HD2 H 1 7.19 0.01 . 1 . . . . 105 . . . 5819 1 826 . 1 1 73 73 PHE HE1 H 1 7.19 0.01 . 9 . . . . 105 . . . 5819 1 827 . 1 1 73 73 PHE HE2 H 1 7.19 0.01 . 9 . . . . 105 . . . 5819 1 828 . 1 1 73 73 PHE HZ H 1 7.23 0.01 . 9 . . . . 105 . . . 5819 1 829 . 1 1 74 74 LYS H H 1 8.99 0.01 . 1 . . . . 106 . . . 5819 1 830 . 1 1 74 74 LYS HA H 1 5.12 0.01 . 1 . . . . 106 . . . 5819 1 831 . 1 1 74 74 LYS HB2 H 1 1.57 0.01 . 2 . . . . 106 . . . 5819 1 832 . 1 1 74 74 LYS HB3 H 1 1.48 0.01 . 2 . . . . 106 . . . 5819 1 833 . 1 1 74 74 LYS HG2 H 1 1.11 0.01 . 2 . . . . 106 . . . 5819 1 834 . 1 1 74 74 LYS HG3 H 1 1.05 0.01 . 2 . . . . 106 . . . 5819 1 835 . 1 1 74 74 LYS HD2 H 1 1.48 0.01 . 1 . . . . 106 . . . 5819 1 836 . 1 1 74 74 LYS HD3 H 1 1.48 0.01 . 1 . . . . 106 . . . 5819 1 837 . 1 1 74 74 LYS HE2 H 1 2.87 0.01 . 2 . . . . 106 . . . 5819 1 838 . 1 1 74 74 LYS HE3 H 1 2.73 0.01 . 2 . . . . 106 . . . 5819 1 839 . 1 1 74 74 LYS C C 13 175.9 0.1 . 1 . . . . 106 . . . 5819 1 840 . 1 1 74 74 LYS CA C 13 54.3 0.1 . 1 . . . . 106 . . . 5819 1 841 . 1 1 74 74 LYS CB C 13 33.0 0.1 . 1 . . . . 106 . . . 5819 1 842 . 1 1 74 74 LYS CG C 13 24.2 0.1 . 1 . . . . 106 . . . 5819 1 843 . 1 1 74 74 LYS CD C 13 28.9 0.1 . 1 . . . . 106 . . . 5819 1 844 . 1 1 74 74 LYS CE C 13 41.8 0.1 . 1 . . . . 106 . . . 5819 1 845 . 1 1 74 74 LYS N N 15 122.8 0.1 . 1 . . . . 106 . . . 5819 1 846 . 1 1 75 75 ILE H H 1 9.42 0.01 . 1 . . . . 107 . . . 5819 1 847 . 1 1 75 75 ILE HA H 1 5.87 0.01 . 1 . . . . 107 . . . 5819 1 848 . 1 1 75 75 ILE HB H 1 1.41 0.01 . 1 . . . . 107 . . . 5819 1 849 . 1 1 75 75 ILE HG12 H 1 1.28 0.01 . 9 . . . . 107 . . . 5819 1 850 . 1 1 75 75 ILE HG13 H 1 0.01 0.01 . 2 . . . . 107 . . . 5819 1 851 . 1 1 75 75 ILE HG21 H 1 0.77 0.01 . 1 . . . . 107 . . . 5819 1 852 . 1 1 75 75 ILE HG22 H 1 0.77 0.01 . 1 . . . . 107 . . . 5819 1 853 . 1 1 75 75 ILE HG23 H 1 0.77 0.01 . 1 . . . . 107 . . . 5819 1 854 . 1 1 75 75 ILE HD11 H 1 -0.19 0.01 . 1 . . . . 107 . . . 5819 1 855 . 1 1 75 75 ILE HD12 H 1 -0.19 0.01 . 1 . . . . 107 . . . 5819 1 856 . 1 1 75 75 ILE HD13 H 1 -0.19 0.01 . 1 . . . . 107 . . . 5819 1 857 . 1 1 75 75 ILE C C 13 175.7 0.1 . 1 . . . . 107 . . . 5819 1 858 . 1 1 75 75 ILE CA C 13 59.6 0.1 . 1 . . . . 107 . . . 5819 1 859 . 1 1 75 75 ILE CB C 13 41.6 0.1 . 1 . . . . 107 . . . 5819 1 860 . 1 1 75 75 ILE CG1 C 13 27.4 0.1 . 1 . . . . 107 . . . 5819 1 861 . 1 1 75 75 ILE CG2 C 13 20.6 0.1 . 1 . . . . 107 . . . 5819 1 862 . 1 1 75 75 ILE CD1 C 13 14.7 0.1 . 1 . . . . 107 . . . 5819 1 863 . 1 1 75 75 ILE N N 15 125.2 0.1 . 1 . . . . 107 . . . 5819 1 864 . 1 1 76 76 THR H H 1 8.18 0.01 . 1 . . . . 108 . . . 5819 1 865 . 1 1 76 76 THR HA H 1 4.59 0.01 . 1 . . . . 108 . . . 5819 1 866 . 1 1 76 76 THR HB H 1 3.48 0.01 . 9 . . . . 108 . . . 5819 1 867 . 1 1 76 76 THR HG21 H 1 -0.48 0.01 . 1 . . . . 108 . . . 5819 1 868 . 1 1 76 76 THR HG22 H 1 -0.48 0.01 . 1 . . . . 108 . . . 5819 1 869 . 1 1 76 76 THR HG23 H 1 -0.48 0.01 . 1 . . . . 108 . . . 5819 1 870 . 1 1 76 76 THR C C 13 170.8 0.1 . 1 . . . . 108 . . . 5819 1 871 . 1 1 76 76 THR CA C 13 61.1 0.1 . 1 . . . . 108 . . . 5819 1 872 . 1 1 76 76 THR CB C 13 70.4 0.1 . 1 . . . . 108 . . . 5819 1 873 . 1 1 76 76 THR CG2 C 13 15.9 0.1 . 1 . . . . 108 . . . 5819 1 874 . 1 1 76 76 THR N N 15 119.1 0.1 . 1 . . . . 108 . . . 5819 1 875 . 1 1 77 77 SER H H 1 7.17 0.01 . 1 . . . . 109 . . . 5819 1 876 . 1 1 77 77 SER HA H 1 6.44 0.01 . 1 . . . . 109 . . . 5819 1 877 . 1 1 77 77 SER HB2 H 1 3.99 0.01 . 2 . . . . 109 . . . 5819 1 878 . 1 1 77 77 SER HB3 H 1 3.12 0.01 . 2 . . . . 109 . . . 5819 1 879 . 1 1 77 77 SER C C 13 174.7 0.1 . 1 . . . . 109 . . . 5819 1 880 . 1 1 77 77 SER CA C 13 51.2 0.1 . 1 . . . . 109 . . . 5819 1 881 . 1 1 77 77 SER CB C 13 66.6 0.1 . 1 . . . . 109 . . . 5819 1 882 . 1 1 77 77 SER N N 15 115.3 0.1 . 1 . . . . 109 . . . 5819 1 883 . 1 1 78 78 PRO HA H 1 4.86 0.01 . 1 . . . . 110 . . . 5819 1 884 . 1 1 78 78 PRO HB2 H 1 2.26 0.01 . 2 . . . . 110 . . . 5819 1 885 . 1 1 78 78 PRO HB3 H 1 1.75 0.01 . 2 . . . . 110 . . . 5819 1 886 . 1 1 78 78 PRO HG2 H 1 2.02 0.01 . 1 . . . . 110 . . . 5819 1 887 . 1 1 78 78 PRO HG3 H 1 2.02 0.01 . 1 . . . . 110 . . . 5819 1 888 . 1 1 78 78 PRO HD2 H 1 4.62 0.01 . 1 . . . . 110 . . . 5819 1 889 . 1 1 78 78 PRO HD3 H 1 4.62 0.01 . 1 . . . . 110 . . . 5819 1 890 . 1 1 78 78 PRO C C 13 174.6 0.1 . 1 . . . . 110 . . . 5819 1 891 . 1 1 78 78 PRO CA C 13 62.3 0.1 . 1 . . . . 110 . . . 5819 1 892 . 1 1 78 78 PRO CB C 13 32.5 0.1 . 1 . . . . 110 . . . 5819 1 893 . 1 1 78 78 PRO CG C 13 25.7 0.1 . 1 . . . . 110 . . . 5819 1 894 . 1 1 78 78 PRO CD C 13 50.1 0.1 . 1 . . . . 110 . . . 5819 1 895 . 1 1 79 79 ASP H H 1 8.80 0.01 . 1 . . . . 111 . . . 5819 1 896 . 1 1 79 79 ASP HA H 1 4.78 0.01 . 1 . . . . 111 . . . 5819 1 897 . 1 1 79 79 ASP HB2 H 1 2.89 0.01 . 2 . . . . 111 . . . 5819 1 898 . 1 1 79 79 ASP HB3 H 1 2.63 0.01 . 2 . . . . 111 . . . 5819 1 899 . 1 1 79 79 ASP C C 13 174.1 0.1 . 1 . . . . 111 . . . 5819 1 900 . 1 1 79 79 ASP CA C 13 55.2 0.1 . 1 . . . . 111 . . . 5819 1 901 . 1 1 79 79 ASP CB C 13 42.1 0.1 . 1 . . . . 111 . . . 5819 1 902 . 1 1 79 79 ASP N N 15 120.8 0.1 . 1 . . . . 111 . . . 5819 1 903 . 1 1 80 80 VAL H H 1 11.63 0.01 . 1 . . . . 112 . . . 5819 1 904 . 1 1 80 80 VAL HA H 1 4.59 0.01 . 1 . . . . 112 . . . 5819 1 905 . 1 1 80 80 VAL HB H 1 2.26 0.01 . 1 . . . . 112 . . . 5819 1 906 . 1 1 80 80 VAL HG11 H 1 0.82 0.01 . 2 . . . . 112 . . . 5819 1 907 . 1 1 80 80 VAL HG12 H 1 0.82 0.01 . 2 . . . . 112 . . . 5819 1 908 . 1 1 80 80 VAL HG13 H 1 0.82 0.01 . 2 . . . . 112 . . . 5819 1 909 . 1 1 80 80 VAL HG21 H 1 0.42 0.01 . 2 . . . . 112 . . . 5819 1 910 . 1 1 80 80 VAL HG22 H 1 0.42 0.01 . 2 . . . . 112 . . . 5819 1 911 . 1 1 80 80 VAL HG23 H 1 0.42 0.01 . 2 . . . . 112 . . . 5819 1 912 . 1 1 80 80 VAL C C 13 174.6 0.1 . 1 . . . . 112 . . . 5819 1 913 . 1 1 80 80 VAL CA C 13 58.9 0.1 . 1 . . . . 112 . . . 5819 1 914 . 1 1 80 80 VAL CB C 13 34.5 0.1 . 1 . . . . 112 . . . 5819 1 915 . 1 1 80 80 VAL CG1 C 13 21.3 0.1 . 2 . . . . 112 . . . 5819 1 916 . 1 1 80 80 VAL CG2 C 13 17.9 0.1 . 2 . . . . 112 . . . 5819 1 917 . 1 1 80 80 VAL N N 15 122.3 0.1 . 1 . . . . 112 . . . 5819 1 918 . 1 1 81 81 ILE H H 1 7.34 0.01 . 1 . . . . 113 . . . 5819 1 919 . 1 1 81 81 ILE HA H 1 4.57 0.01 . 1 . . . . 113 . . . 5819 1 920 . 1 1 81 81 ILE HB H 1 1.48 0.01 . 1 . . . . 113 . . . 5819 1 921 . 1 1 81 81 ILE HG12 H 1 1.07 0.01 . 1 . . . . 113 . . . 5819 1 922 . 1 1 81 81 ILE HG13 H 1 1.07 0.01 . 1 . . . . 113 . . . 5819 1 923 . 1 1 81 81 ILE HG21 H 1 0.74 0.01 . 1 . . . . 113 . . . 5819 1 924 . 1 1 81 81 ILE HG22 H 1 0.74 0.01 . 1 . . . . 113 . . . 5819 1 925 . 1 1 81 81 ILE HG23 H 1 0.74 0.01 . 1 . . . . 113 . . . 5819 1 926 . 1 1 81 81 ILE HD11 H 1 0.85 0.01 . 1 . . . . 113 . . . 5819 1 927 . 1 1 81 81 ILE HD12 H 1 0.85 0.01 . 1 . . . . 113 . . . 5819 1 928 . 1 1 81 81 ILE HD13 H 1 0.85 0.01 . 1 . . . . 113 . . . 5819 1 929 . 1 1 81 81 ILE C C 13 175.0 0.1 . 1 . . . . 113 . . . 5819 1 930 . 1 1 81 81 ILE CA C 13 62.3 0.1 . 1 . . . . 113 . . . 5819 1 931 . 1 1 81 81 ILE CB C 13 38.1 0.1 . 1 . . . . 113 . . . 5819 1 932 . 1 1 81 81 ILE CG1 C 13 29.1 0.1 . 1 . . . . 113 . . . 5819 1 933 . 1 1 81 81 ILE CG2 C 13 16.4 0.1 . 1 . . . . 113 . . . 5819 1 934 . 1 1 81 81 ILE CD1 C 13 13.5 0.1 . 1 . . . . 113 . . . 5819 1 935 . 1 1 81 81 ILE N N 15 120.0 0.1 . 1 . . . . 113 . . . 5819 1 936 . 1 1 82 82 HIS H H 1 8.32 0.01 . 1 . . . . 114 . . . 5819 1 937 . 1 1 82 82 HIS HA H 1 5.20 0.01 . 1 . . . . 114 . . . 5819 1 938 . 1 1 82 82 HIS HB2 H 1 3.69 0.01 . 2 . . . . 114 . . . 5819 1 939 . 1 1 82 82 HIS HB3 H 1 2.12 0.01 . 2 . . . . 114 . . . 5819 1 940 . 1 1 82 82 HIS HD2 H 1 6.66 0.01 . 1 . . . . 114 . . . 5819 1 941 . 1 1 82 82 HIS HE1 H 1 6.97 0.01 . 1 . . . . 114 . . . 5819 1 942 . 1 1 82 82 HIS HE2 H 1 11.78 0.01 . 1 . . . . 114 . . . 5819 1 943 . 1 1 82 82 HIS C C 13 174.9 0.1 . 1 . . . . 114 . . . 5819 1 944 . 1 1 82 82 HIS CA C 13 54.1 0.1 . 1 . . . . 114 . . . 5819 1 945 . 1 1 82 82 HIS CB C 13 37.7 0.1 . 1 . . . . 114 . . . 5819 1 946 . 1 1 82 82 HIS CG C 13 135.5 0.1 . 1 . . . . 114 . . . 5819 1 947 . 1 1 82 82 HIS CD2 C 13 120.2 0.1 . 1 . . . . 114 . . . 5819 1 948 . 1 1 82 82 HIS CE1 C 13 137.9 0.1 . 1 . . . . 114 . . . 5819 1 949 . 1 1 82 82 HIS N N 15 121.4 0.1 . 1 . . . . 114 . . . 5819 1 950 . 1 1 82 82 HIS ND1 N 15 226.6 0.1 . 1 . . . . 114 . . . 5819 1 951 . 1 1 82 82 HIS NE2 N 15 165.0 0.1 . 1 . . . . 114 . . . 5819 1 952 . 1 1 83 83 GLY H H 1 10.20 0.01 . 1 . . . . 115 . . . 5819 1 953 . 1 1 83 83 GLY HA2 H 1 5.31 0.01 . 2 . . . . 115 . . . 5819 1 954 . 1 1 83 83 GLY HA3 H 1 4.22 0.01 . 2 . . . . 115 . . . 5819 1 955 . 1 1 83 83 GLY C C 13 172.3 0.1 . 1 . . . . 115 . . . 5819 1 956 . 1 1 83 83 GLY CA C 13 43.5 0.1 . 1 . . . . 115 . . . 5819 1 957 . 1 1 83 83 GLY N N 15 110.3 0.1 . 1 . . . . 115 . . . 5819 1 958 . 1 1 84 84 PHE H H 1 8.79 0.01 . 1 . . . . 116 . . . 5819 1 959 . 1 1 84 84 PHE HA H 1 4.30 0.01 . 1 . . . . 116 . . . 5819 1 960 . 1 1 84 84 PHE HB2 H 1 3.19 0.01 . 2 . . . . 116 . . . 5819 1 961 . 1 1 84 84 PHE HB3 H 1 2.39 0.01 . 2 . . . . 116 . . . 5819 1 962 . 1 1 84 84 PHE C C 13 171.7 0.1 . 1 . . . . 116 . . . 5819 1 963 . 1 1 84 84 PHE CA C 13 58.2 0.1 . 1 . . . . 116 . . . 5819 1 964 . 1 1 84 84 PHE CB C 13 40.3 0.1 . 1 . . . . 116 . . . 5819 1 965 . 1 1 84 84 PHE N N 15 123.0 0.1 . 1 . . . . 116 . . . 5819 1 966 . 1 1 84 84 PHE HD1 H 1 6.82 0.01 . 1 . . . . 116 . . . 5819 1 967 . 1 1 84 84 PHE HD2 H 1 6.82 0.01 . 1 . . . . 116 . . . 5819 1 968 . 1 1 84 84 PHE HE1 H 1 6.35 0.01 . 1 . . . . 116 . . . 5819 1 969 . 1 1 84 84 PHE HE2 H 1 6.35 0.01 . 1 . . . . 116 . . . 5819 1 970 . 1 1 84 84 PHE HZ H 1 5.98 0.01 . 1 . . . . 116 . . . 5819 1 971 . 1 1 85 85 HIS H H 1 7.53 0.01 . 1 . . . . 117 . . . 5819 1 972 . 1 1 85 85 HIS HA H 1 5.44 0.01 . 1 . . . . 117 . . . 5819 1 973 . 1 1 85 85 HIS HB2 H 1 3.21 0.01 . 2 . . . . 117 . . . 5819 1 974 . 1 1 85 85 HIS HB3 H 1 2.92 0.01 . 2 . . . . 117 . . . 5819 1 975 . 1 1 85 85 HIS HD2 H 1 6.83 0.01 . 1 . . . . 117 . . . 5819 1 976 . 1 1 85 85 HIS HE1 H 1 8.28 0.01 . 1 . . . . 117 . . . 5819 1 977 . 1 1 85 85 HIS C C 13 173.1 0.1 . 1 . . . . 117 . . . 5819 1 978 . 1 1 85 85 HIS CA C 13 52.8 0.1 . 1 . . . . 117 . . . 5819 1 979 . 1 1 85 85 HIS CB C 13 29.4 0.1 . 1 . . . . 117 . . . 5819 1 980 . 1 1 85 85 HIS CG C 13 129.8 0.1 . 1 . . . . 117 . . . 5819 1 981 . 1 1 85 85 HIS CD2 C 13 122.2 0.1 . 1 . . . . 117 . . . 5819 1 982 . 1 1 85 85 HIS CE1 C 13 138.5 0.1 . 1 . . . . 117 . . . 5819 1 983 . 1 1 85 85 HIS N N 15 125.1 0.1 . 1 . . . . 117 . . . 5819 1 984 . 1 1 85 85 HIS ND1 N 15 174.4 0.1 . 1 . . . . 117 . . . 5819 1 985 . 1 1 85 85 HIS NE2 N 15 199.0 0.1 . 1 . . . . 117 . . . 5819 1 986 . 1 1 86 86 VAL H H 1 6.59 0.01 . 1 . . . . 118 . . . 5819 1 987 . 1 1 86 86 VAL HA H 1 4.33 0.01 . 1 . . . . 118 . . . 5819 1 988 . 1 1 86 86 VAL HB H 1 1.80 0.01 . 1 . . . . 118 . . . 5819 1 989 . 1 1 86 86 VAL HG11 H 1 0.63 0.01 . 2 . . . . 118 . . . 5819 1 990 . 1 1 86 86 VAL HG12 H 1 0.63 0.01 . 2 . . . . 118 . . . 5819 1 991 . 1 1 86 86 VAL HG13 H 1 0.63 0.01 . 2 . . . . 118 . . . 5819 1 992 . 1 1 86 86 VAL HG21 H 1 0.00 0.01 . 2 . . . . 118 . . . 5819 1 993 . 1 1 86 86 VAL HG22 H 1 0.00 0.01 . 2 . . . . 118 . . . 5819 1 994 . 1 1 86 86 VAL HG23 H 1 0.00 0.01 . 2 . . . . 118 . . . 5819 1 995 . 1 1 86 86 VAL C C 13 175.6 0.1 . 1 . . . . 118 . . . 5819 1 996 . 1 1 86 86 VAL CA C 13 60.1 0.1 . 1 . . . . 118 . . . 5819 1 997 . 1 1 86 86 VAL CB C 13 30.1 0.1 . 1 . . . . 118 . . . 5819 1 998 . 1 1 86 86 VAL CG1 C 13 21.8 0.1 . 1 . . . . 118 . . . 5819 1 999 . 1 1 86 86 VAL CG2 C 13 21.8 0.1 . 1 . . . . 118 . . . 5819 1 1000 . 1 1 86 86 VAL N N 15 124.9 0.1 . 1 . . . . 118 . . . 5819 1 1001 . 1 1 87 87 GLU H H 1 8.93 0.01 . 1 . . . . 119 . . . 5819 1 1002 . 1 1 87 87 GLU HA H 1 3.88 0.01 . 1 . . . . 119 . . . 5819 1 1003 . 1 1 87 87 GLU HB2 H 1 2.04 0.01 . 1 . . . . 119 . . . 5819 1 1004 . 1 1 87 87 GLU HB3 H 1 2.04 0.01 . 1 . . . . 119 . . . 5819 1 1005 . 1 1 87 87 GLU HG2 H 1 2.28 0.01 . 2 . . . . 119 . . . 5819 1 1006 . 1 1 87 87 GLU HG3 H 1 2.15 0.01 . 2 . . . . 119 . . . 5819 1 1007 . 1 1 87 87 GLU C C 13 177.3 0.1 . 1 . . . . 119 . . . 5819 1 1008 . 1 1 87 87 GLU CA C 13 58.2 0.1 . 1 . . . . 119 . . . 5819 1 1009 . 1 1 87 87 GLU CB C 13 30.1 0.1 . 1 . . . . 119 . . . 5819 1 1010 . 1 1 87 87 GLU CG C 13 36.7 0.1 . 1 . . . . 119 . . . 5819 1 1011 . 1 1 87 87 GLU N N 15 130.7 0.1 . 1 . . . . 119 . . . 5819 1 1012 . 1 1 88 88 GLY H H 1 9.02 0.01 . 1 . . . . 120 . . . 5819 1 1013 . 1 1 88 88 GLY HA2 H 1 4.38 0.01 . 2 . . . . 120 . . . 5819 1 1014 . 1 1 88 88 GLY HA3 H 1 3.82 0.01 . 2 . . . . 120 . . . 5819 1 1015 . 1 1 88 88 GLY C C 13 174.2 0.1 . 1 . . . . 120 . . . 5819 1 1016 . 1 1 88 88 GLY CA C 13 45.0 0.1 . 1 . . . . 120 . . . 5819 1 1017 . 1 1 88 88 GLY N N 15 110.9 0.1 . 1 . . . . 120 . . . 5819 1 1018 . 1 1 89 89 THR H H 1 7.86 0.01 . 1 . . . . 121 . . . 5819 1 1019 . 1 1 89 89 THR HA H 1 4.49 0.01 . 1 . . . . 121 . . . 5819 1 1020 . 1 1 89 89 THR HB H 1 3.58 0.01 . 1 . . . . 121 . . . 5819 1 1021 . 1 1 89 89 THR HG21 H 1 0.82 0.01 . 1 . . . . 121 . . . 5819 1 1022 . 1 1 89 89 THR HG22 H 1 0.82 0.01 . 1 . . . . 121 . . . 5819 1 1023 . 1 1 89 89 THR HG23 H 1 0.82 0.01 . 1 . . . . 121 . . . 5819 1 1024 . 1 1 89 89 THR C C 13 173.4 0.1 . 1 . . . . 121 . . . 5819 1 1025 . 1 1 89 89 THR CA C 13 59.9 0.1 . 1 . . . . 121 . . . 5819 1 1026 . 1 1 89 89 THR CB C 13 72.7 0.1 . 1 . . . . 121 . . . 5819 1 1027 . 1 1 89 89 THR CG2 C 13 20.6 0.1 . 1 . . . . 121 . . . 5819 1 1028 . 1 1 89 89 THR N N 15 109.3 0.1 . 1 . . . . 121 . . . 5819 1 1029 . 1 1 90 90 ASN H H 1 7.77 0.01 . 1 . . . . 122 . . . 5819 1 1030 . 1 1 90 90 ASN HA H 1 4.91 0.01 . 1 . . . . 122 . . . 5819 1 1031 . 1 1 90 90 ASN HB2 H 1 3.19 0.01 . 2 . . . . 122 . . . 5819 1 1032 . 1 1 90 90 ASN HB3 H 1 2.89 0.01 . 2 . . . . 122 . . . 5819 1 1033 . 1 1 90 90 ASN C C 13 175.7 0.1 . 1 . . . . 122 . . . 5819 1 1034 . 1 1 90 90 ASN CA C 13 51.9 0.1 . 1 . . . . 122 . . . 5819 1 1035 . 1 1 90 90 ASN CB C 13 37.7 0.1 . 1 . . . . 122 . . . 5819 1 1036 . 1 1 90 90 ASN N N 15 115.5 0.1 . 1 . . . . 122 . . . 5819 1 1037 . 1 1 91 91 ILE H H 1 8.58 0.01 . 1 . . . . 123 . . . 5819 1 1038 . 1 1 91 91 ILE HA H 1 3.77 0.01 . 1 . . . . 123 . . . 5819 1 1039 . 1 1 91 91 ILE HB H 1 1.43 0.01 . 1 . . . . 123 . . . 5819 1 1040 . 1 1 91 91 ILE HG12 H 1 1.04 0.01 . 2 . . . . 123 . . . 5819 1 1041 . 1 1 91 91 ILE HG13 H 1 0.64 0.01 . 2 . . . . 123 . . . 5819 1 1042 . 1 1 91 91 ILE HG21 H 1 0.82 0.01 . 1 . . . . 123 . . . 5819 1 1043 . 1 1 91 91 ILE HG22 H 1 0.82 0.01 . 1 . . . . 123 . . . 5819 1 1044 . 1 1 91 91 ILE HG23 H 1 0.82 0.01 . 1 . . . . 123 . . . 5819 1 1045 . 1 1 91 91 ILE HD11 H 1 0.16 0.01 . 1 . . . . 123 . . . 5819 1 1046 . 1 1 91 91 ILE HD12 H 1 0.16 0.01 . 1 . . . . 123 . . . 5819 1 1047 . 1 1 91 91 ILE HD13 H 1 0.16 0.01 . 1 . . . . 123 . . . 5819 1 1048 . 1 1 91 91 ILE C C 13 176.5 0.1 . 1 . . . . 123 . . . 5819 1 1049 . 1 1 91 91 ILE CA C 13 62.6 0.1 . 1 . . . . 123 . . . 5819 1 1050 . 1 1 91 91 ILE CB C 13 37.7 0.1 . 1 . . . . 123 . . . 5819 1 1051 . 1 1 91 91 ILE CG1 C 13 26.7 0.1 . 1 . . . . 123 . . . 5819 1 1052 . 1 1 91 91 ILE CG2 C 13 17.4 0.1 . 1 . . . . 123 . . . 5819 1 1053 . 1 1 91 91 ILE CD1 C 13 12.0 0.1 . 1 . . . . 123 . . . 5819 1 1054 . 1 1 91 91 ILE N N 15 121.3 0.1 . 1 . . . . 123 . . . 5819 1 1055 . 1 1 92 92 ASN H H 1 9.13 0.01 . 1 . . . . 124 . . . 5819 1 1056 . 1 1 92 92 ASN HA H 1 5.15 0.01 . 1 . . . . 124 . . . 5819 1 1057 . 1 1 92 92 ASN HB2 H 1 2.92 0.01 . 2 . . . . 124 . . . 5819 1 1058 . 1 1 92 92 ASN HB3 H 1 2.55 0.01 . 2 . . . . 124 . . . 5819 1 1059 . 1 1 92 92 ASN C C 13 173.1 0.1 . 1 . . . . 124 . . . 5819 1 1060 . 1 1 92 92 ASN CA C 13 54.0 0.1 . 1 . . . . 124 . . . 5819 1 1061 . 1 1 92 92 ASN CB C 13 39.1 0.1 . 1 . . . . 124 . . . 5819 1 1062 . 1 1 92 92 ASN N N 15 131.3 0.1 . 1 . . . . 124 . . . 5819 1 1063 . 1 1 93 93 VAL H H 1 8.38 0.01 . 1 . . . . 125 . . . 5819 1 1064 . 1 1 93 93 VAL HA H 1 4.73 0.01 . 1 . . . . 125 . . . 5819 1 1065 . 1 1 93 93 VAL HB H 1 2.26 0.01 . 1 . . . . 125 . . . 5819 1 1066 . 1 1 93 93 VAL HG11 H 1 0.98 0.01 . 2 . . . . 125 . . . 5819 1 1067 . 1 1 93 93 VAL HG12 H 1 0.98 0.01 . 2 . . . . 125 . . . 5819 1 1068 . 1 1 93 93 VAL HG13 H 1 0.98 0.01 . 2 . . . . 125 . . . 5819 1 1069 . 1 1 93 93 VAL HG21 H 1 1.01 0.01 . 2 . . . . 125 . . . 5819 1 1070 . 1 1 93 93 VAL HG22 H 1 1.01 0.01 . 2 . . . . 125 . . . 5819 1 1071 . 1 1 93 93 VAL HG23 H 1 1.01 0.01 . 2 . . . . 125 . . . 5819 1 1072 . 1 1 93 93 VAL C C 13 174.3 0.1 . 1 . . . . 125 . . . 5819 1 1073 . 1 1 93 93 VAL CA C 13 60.1 0.1 . 1 . . . . 125 . . . 5819 1 1074 . 1 1 93 93 VAL CB C 13 35.7 0.1 . 1 . . . . 125 . . . 5819 1 1075 . 1 1 93 93 VAL CG1 C 13 21.8 0.1 . 2 . . . . 125 . . . 5819 1 1076 . 1 1 93 93 VAL CG2 C 13 20.8 0.1 . 2 . . . . 125 . . . 5819 1 1077 . 1 1 93 93 VAL N N 15 120.8 0.1 . 1 . . . . 125 . . . 5819 1 1078 . 1 1 94 94 GLU H H 1 8.67 0.01 . 1 . . . . 126 . . . 5819 1 1079 . 1 1 94 94 GLU HA H 1 4.59 0.01 . 1 . . . . 126 . . . 5819 1 1080 . 1 1 94 94 GLU HB2 H 1 1.94 0.01 . 2 . . . . 126 . . . 5819 1 1081 . 1 1 94 94 GLU HB3 H 1 1.88 0.01 . 2 . . . . 126 . . . 5819 1 1082 . 1 1 94 94 GLU HG2 H 1 2.10 0.01 . 1 . . . . 126 . . . 5819 1 1083 . 1 1 94 94 GLU HG3 H 1 2.10 0.01 . 1 . . . . 126 . . . 5819 1 1084 . 1 1 94 94 GLU C C 13 174.7 0.1 . 1 . . . . 126 . . . 5819 1 1085 . 1 1 94 94 GLU CA C 13 56.2 0.1 . 1 . . . . 126 . . . 5819 1 1086 . 1 1 94 94 GLU CB C 13 30.8 0.1 . 1 . . . . 126 . . . 5819 1 1087 . 1 1 94 94 GLU CG C 13 36.2 0.1 . 1 . . . . 126 . . . 5819 1 1088 . 1 1 94 94 GLU N N 15 126.5 0.1 . 1 . . . . 126 . . . 5819 1 1089 . 1 1 95 95 VAL H H 1 9.19 0.01 . 1 . . . . 127 . . . 5819 1 1090 . 1 1 95 95 VAL HA H 1 4.01 0.01 . 1 . . . . 127 . . . 5819 1 1091 . 1 1 95 95 VAL HB H 1 1.91 0.01 . 1 . . . . 127 . . . 5819 1 1092 . 1 1 95 95 VAL HG11 H 1 0.79 0.01 . 2 . . . . 127 . . . 5819 1 1093 . 1 1 95 95 VAL HG12 H 1 0.79 0.01 . 2 . . . . 127 . . . 5819 1 1094 . 1 1 95 95 VAL HG13 H 1 0.79 0.01 . 2 . . . . 127 . . . 5819 1 1095 . 1 1 95 95 VAL HG21 H 1 0.71 0.01 . 2 . . . . 127 . . . 5819 1 1096 . 1 1 95 95 VAL HG22 H 1 0.71 0.01 . 2 . . . . 127 . . . 5819 1 1097 . 1 1 95 95 VAL HG23 H 1 0.71 0.01 . 2 . . . . 127 . . . 5819 1 1098 . 1 1 95 95 VAL C C 13 172.9 0.1 . 1 . . . . 127 . . . 5819 1 1099 . 1 1 95 95 VAL CA C 13 61.6 0.1 . 1 . . . . 127 . . . 5819 1 1100 . 1 1 95 95 VAL CB C 13 32.5 0.1 . 1 . . . . 127 . . . 5819 1 1101 . 1 1 95 95 VAL CG1 C 13 21.8 0.1 . 2 . . . . 127 . . . 5819 1 1102 . 1 1 95 95 VAL CG2 C 13 20.8 0.1 . 2 . . . . 127 . . . 5819 1 1103 . 1 1 95 95 VAL N N 15 125.7 0.1 . 1 . . . . 127 . . . 5819 1 1104 . 1 1 96 96 LEU H H 1 9.26 0.01 . 1 . . . . 128 . . . 5819 1 1105 . 1 1 96 96 LEU HB2 H 1 1.52 0.01 . 2 . . . . 128 . . . 5819 1 1106 . 1 1 96 96 LEU HB3 H 1 1.38 0.01 . 2 . . . . 128 . . . 5819 1 1107 . 1 1 96 96 LEU HG H 1 1.66 0.01 . 9 . . . . 128 . . . 5819 1 1108 . 1 1 96 96 LEU HD11 H 1 0.95 0.01 . 9 . . . . 128 . . . 5819 1 1109 . 1 1 96 96 LEU HD12 H 1 0.95 0.01 . 9 . . . . 128 . . . 5819 1 1110 . 1 1 96 96 LEU HD13 H 1 0.95 0.01 . 9 . . . . 128 . . . 5819 1 1111 . 1 1 96 96 LEU HD21 H 1 0.94 0.01 . 9 . . . . 128 . . . 5819 1 1112 . 1 1 96 96 LEU HD22 H 1 0.94 0.01 . 9 . . . . 128 . . . 5819 1 1113 . 1 1 96 96 LEU HD23 H 1 0.94 0.01 . 9 . . . . 128 . . . 5819 1 1114 . 1 1 96 96 LEU C C 13 175.1 0.1 . 1 . . . . 128 . . . 5819 1 1115 . 1 1 96 96 LEU CA C 13 51.9 0.1 . 1 . . . . 128 . . . 5819 1 1116 . 1 1 96 96 LEU CB C 13 42.1 0.1 . 1 . . . . 128 . . . 5819 1 1117 . 1 1 96 96 LEU CG C 13 26.5 0.1 . 9 . . . . 128 . . . 5819 1 1118 . 1 1 96 96 LEU CD1 C 13 24.6 0.1 . 9 . . . . 128 . . . 5819 1 1119 . 1 1 96 96 LEU CD2 C 13 23.4 0.1 . 9 . . . . 128 . . . 5819 1 1120 . 1 1 96 96 LEU N N 15 128.2 0.1 . 1 . . . . 128 . . . 5819 1 1121 . 1 1 97 97 PRO HA H 1 4.73 0.01 . 1 . . . . 129 . . . 5819 1 1122 . 1 1 97 97 PRO HB2 H 1 1.80 0.01 . 2 . . . . 129 . . . 5819 1 1123 . 1 1 97 97 PRO HB3 H 1 1.74 0.01 . 2 . . . . 129 . . . 5819 1 1124 . 1 1 97 97 PRO HG2 H 1 1.96 0.01 . 2 . . . . 129 . . . 5819 1 1125 . 1 1 97 97 PRO HG3 H 1 1.62 0.01 . 2 . . . . 129 . . . 5819 1 1126 . 1 1 97 97 PRO HD2 H 1 3.57 0.01 . 2 . . . . 129 . . . 5819 1 1127 . 1 1 97 97 PRO HD3 H 1 3.40 0.01 . 2 . . . . 129 . . . 5819 1 1128 . 1 1 97 97 PRO C C 13 178.6 0.1 . 1 . . . . 129 . . . 5819 1 1129 . 1 1 97 97 PRO CA C 13 62.3 0.1 . 1 . . . . 129 . . . 5819 1 1130 . 1 1 97 97 PRO CB C 13 31.3 0.1 . 1 . . . . 129 . . . 5819 1 1131 . 1 1 97 97 PRO CG C 13 27.4 0.1 . 1 . . . . 129 . . . 5819 1 1132 . 1 1 97 97 PRO CD C 13 50.4 0.1 . 1 . . . . 129 . . . 5819 1 1133 . 1 1 98 98 GLY H H 1 9.17 0.01 . 1 . . . . 130 . . . 5819 1 1134 . 1 1 98 98 GLY HA2 H 1 4.27 0.01 . 2 . . . . 130 . . . 5819 1 1135 . 1 1 98 98 GLY HA3 H 1 4.06 0.01 . 2 . . . . 130 . . . 5819 1 1136 . 1 1 98 98 GLY C C 13 173.4 0.1 . 1 . . . . 130 . . . 5819 1 1137 . 1 1 98 98 GLY CA C 13 45.0 0.1 . 1 . . . . 130 . . . 5819 1 1138 . 1 1 98 98 GLY N N 15 112.5 0.1 . 1 . . . . 130 . . . 5819 1 1139 . 1 1 99 99 GLU H H 1 7.88 0.01 . 1 . . . . 131 . . . 5819 1 1140 . 1 1 99 99 GLU HA H 1 5.12 0.01 . 1 . . . . 131 . . . 5819 1 1141 . 1 1 99 99 GLU HB2 H 1 1.88 0.01 . 1 . . . . 131 . . . 5819 1 1142 . 1 1 99 99 GLU HB3 H 1 1.88 0.01 . 1 . . . . 131 . . . 5819 1 1143 . 1 1 99 99 GLU HG2 H 1 2.15 0.01 . 2 . . . . 131 . . . 5819 1 1144 . 1 1 99 99 GLU HG3 H 1 2.08 0.01 . 2 . . . . 131 . . . 5819 1 1145 . 1 1 99 99 GLU C C 13 176.7 0.1 . 1 . . . . 131 . . . 5819 1 1146 . 1 1 99 99 GLU CA C 13 54.0 0.1 . 1 . . . . 131 . . . 5819 1 1147 . 1 1 99 99 GLU CB C 13 33.0 0.1 . 1 . . . . 131 . . . 5819 1 1148 . 1 1 99 99 GLU CG C 13 35.9 0.1 . 1 . . . . 131 . . . 5819 1 1149 . 1 1 99 99 GLU N N 15 117.9 0.1 . 1 . . . . 131 . . . 5819 1 1150 . 1 1 100 100 VAL H H 1 8.86 0.01 . 1 . . . . 132 . . . 5819 1 1151 . 1 1 100 100 VAL HA H 1 4.54 0.01 . 1 . . . . 132 . . . 5819 1 1152 . 1 1 100 100 VAL HB H 1 2.10 0.01 . 1 . . . . 132 . . . 5819 1 1153 . 1 1 100 100 VAL HG11 H 1 0.87 0.01 . 2 . . . . 132 . . . 5819 1 1154 . 1 1 100 100 VAL HG12 H 1 0.87 0.01 . 2 . . . . 132 . . . 5819 1 1155 . 1 1 100 100 VAL HG13 H 1 0.87 0.01 . 2 . . . . 132 . . . 5819 1 1156 . 1 1 100 100 VAL HG21 H 1 1.09 0.01 . 2 . . . . 132 . . . 5819 1 1157 . 1 1 100 100 VAL HG22 H 1 1.09 0.01 . 2 . . . . 132 . . . 5819 1 1158 . 1 1 100 100 VAL HG23 H 1 1.09 0.01 . 2 . . . . 132 . . . 5819 1 1159 . 1 1 100 100 VAL C C 13 176.9 0.1 . 1 . . . . 132 . . . 5819 1 1160 . 1 1 100 100 VAL CA C 13 61.6 0.1 . 1 . . . . 132 . . . 5819 1 1161 . 1 1 100 100 VAL CB C 13 33.3 0.1 . 1 . . . . 132 . . . 5819 1 1162 . 1 1 100 100 VAL CG1 C 13 22.3 0.1 . 2 . . . . 132 . . . 5819 1 1163 . 1 1 100 100 VAL CG2 C 13 21.8 0.1 . 2 . . . . 132 . . . 5819 1 1164 . 1 1 100 100 VAL N N 15 126.2 0.1 . 1 . . . . 132 . . . 5819 1 1165 . 1 1 101 101 SER H H 1 9.77 0.01 . 1 . . . . 133 . . . 5819 1 1166 . 1 1 101 101 SER HA H 1 4.99 0.01 . 1 . . . . 133 . . . 5819 1 1167 . 1 1 101 101 SER HB2 H 1 3.88 0.01 . 2 . . . . 133 . . . 5819 1 1168 . 1 1 101 101 SER HB3 H 1 3.77 0.01 . 2 . . . . 133 . . . 5819 1 1169 . 1 1 101 101 SER C C 13 173.0 0.1 . 1 . . . . 133 . . . 5819 1 1170 . 1 1 101 101 SER CA C 13 57.7 0.1 . 1 . . . . 133 . . . 5819 1 1171 . 1 1 101 101 SER CB C 13 64.0 0.1 . 1 . . . . 133 . . . 5819 1 1172 . 1 1 101 101 SER N N 15 127.2 0.1 . 1 . . . . 133 . . . 5819 1 1173 . 1 1 102 102 THR H H 1 8.92 0.01 . 1 . . . . 134 . . . 5819 1 1174 . 1 1 102 102 THR HA H 1 5.74 0.01 . 1 . . . . 134 . . . 5819 1 1175 . 1 1 102 102 THR HB H 1 3.99 0.01 . 9 . . . . 134 . . . 5819 1 1176 . 1 1 102 102 THR HG21 H 1 1.11 0.01 . 1 . . . . 134 . . . 5819 1 1177 . 1 1 102 102 THR HG22 H 1 1.11 0.01 . 1 . . . . 134 . . . 5819 1 1178 . 1 1 102 102 THR HG23 H 1 1.11 0.01 . 1 . . . . 134 . . . 5819 1 1179 . 1 1 102 102 THR C C 13 174.4 0.1 . 1 . . . . 134 . . . 5819 1 1180 . 1 1 102 102 THR CA C 13 61.6 0.1 . 1 . . . . 134 . . . 5819 1 1181 . 1 1 102 102 THR CB C 13 70.1 0.1 . 1 . . . . 134 . . . 5819 1 1182 . 1 1 102 102 THR CG2 C 13 21.1 0.1 . 1 . . . . 134 . . . 5819 1 1183 . 1 1 102 102 THR N N 15 121.6 0.1 . 1 . . . . 134 . . . 5819 1 1184 . 1 1 103 103 VAL H H 1 8.81 0.01 . 1 . . . . 135 . . . 5819 1 1185 . 1 1 103 103 VAL HA H 1 4.54 0.01 . 1 . . . . 135 . . . 5819 1 1186 . 1 1 103 103 VAL HB H 1 2.10 0.01 . 1 . . . . 135 . . . 5819 1 1187 . 1 1 103 103 VAL HG11 H 1 1.01 0.01 . 1 . . . . 135 . . . 5819 1 1188 . 1 1 103 103 VAL HG12 H 1 1.01 0.01 . 1 . . . . 135 . . . 5819 1 1189 . 1 1 103 103 VAL HG13 H 1 1.01 0.01 . 1 . . . . 135 . . . 5819 1 1190 . 1 1 103 103 VAL HG21 H 1 1.01 0.01 . 1 . . . . 135 . . . 5819 1 1191 . 1 1 103 103 VAL HG22 H 1 1.01 0.01 . 1 . . . . 135 . . . 5819 1 1192 . 1 1 103 103 VAL HG23 H 1 1.01 0.01 . 1 . . . . 135 . . . 5819 1 1193 . 1 1 103 103 VAL C C 13 172.7 0.1 . 1 . . . . 135 . . . 5819 1 1194 . 1 1 103 103 VAL CA C 13 60.4 0.1 . 1 . . . . 135 . . . 5819 1 1195 . 1 1 103 103 VAL CB C 13 35.5 0.1 . 1 . . . . 135 . . . 5819 1 1196 . 1 1 103 103 VAL CG1 C 13 21.7 0.1 . 2 . . . . 135 . . . 5819 1 1197 . 1 1 103 103 VAL CG2 C 13 20.9 0.1 . 2 . . . . 135 . . . 5819 1 1198 . 1 1 103 103 VAL N N 15 126.0 0.1 . 1 . . . . 135 . . . 5819 1 1199 . 1 1 104 104 ARG H H 1 8.62 0.01 . 1 . . . . 136 . . . 5819 1 1200 . 1 1 104 104 ARG HA H 1 5.92 0.01 . 1 . . . . 136 . . . 5819 1 1201 . 1 1 104 104 ARG HB2 H 1 1.75 0.01 . 2 . . . . 136 . . . 5819 1 1202 . 1 1 104 104 ARG HB3 H 1 1.70 0.01 . 2 . . . . 136 . . . 5819 1 1203 . 1 1 104 104 ARG HG2 H 1 1.48 0.01 . 1 . . . . 136 . . . 5819 1 1204 . 1 1 104 104 ARG HG3 H 1 1.48 0.01 . 1 . . . . 136 . . . 5819 1 1205 . 1 1 104 104 ARG HD2 H 1 3.13 0.01 . 1 . . . . 136 . . . 5819 1 1206 . 1 1 104 104 ARG HD3 H 1 3.13 0.01 . 1 . . . . 136 . . . 5819 1 1207 . 1 1 104 104 ARG C C 13 175.8 0.1 . 1 . . . . 136 . . . 5819 1 1208 . 1 1 104 104 ARG CA C 13 54.0 0.1 . 1 . . . . 136 . . . 5819 1 1209 . 1 1 104 104 ARG CB C 13 32.5 0.1 . 1 . . . . 136 . . . 5819 1 1210 . 1 1 104 104 ARG CG C 13 28.1 0.1 . 1 . . . . 136 . . . 5819 1 1211 . 1 1 104 104 ARG CD C 13 43.0 0.1 . 1 . . . . 136 . . . 5819 1 1212 . 1 1 104 104 ARG N N 15 126.0 0.1 . 1 . . . . 136 . . . 5819 1 1213 . 1 1 105 105 TYR H H 1 9.66 0.01 . 1 . . . . 137 . . . 5819 1 1214 . 1 1 105 105 TYR HA H 1 4.35 0.01 . 1 . . . . 137 . . . 5819 1 1215 . 1 1 105 105 TYR HB2 H 1 2.81 0.01 . 2 . . . . 137 . . . 5819 1 1216 . 1 1 105 105 TYR HB3 H 1 2.31 0.01 . 2 . . . . 137 . . . 5819 1 1217 . 1 1 105 105 TYR C C 13 172.7 0.1 . 1 . . . . 137 . . . 5819 1 1218 . 1 1 105 105 TYR CA C 13 59.4 0.1 . 1 . . . . 137 . . . 5819 1 1219 . 1 1 105 105 TYR CB C 13 44.5 0.1 . 1 . . . . 137 . . . 5819 1 1220 . 1 1 105 105 TYR N N 15 125.9 0.1 . 1 . . . . 137 . . . 5819 1 1221 . 1 1 105 105 TYR HD1 H 1 6.00 0.01 . 1 . . . . 137 . . . 5819 1 1222 . 1 1 105 105 TYR HD2 H 1 6.00 0.01 . 1 . . . . 137 . . . 5819 1 1223 . 1 1 105 105 TYR HE1 H 1 6.48 0.01 . 1 . . . . 137 . . . 5819 1 1224 . 1 1 105 105 TYR HE2 H 1 6.48 0.01 . 1 . . . . 137 . . . 5819 1 1225 . 1 1 106 106 THR H H 1 6.80 0.01 . 1 . . . . 138 . . . 5819 1 1226 . 1 1 106 106 THR HA H 1 4.70 0.01 . 1 . . . . 138 . . . 5819 1 1227 . 1 1 106 106 THR HG21 H 1 0.77 0.01 . 1 . . . . 138 . . . 5819 1 1228 . 1 1 106 106 THR HG22 H 1 0.77 0.01 . 1 . . . . 138 . . . 5819 1 1229 . 1 1 106 106 THR HG23 H 1 0.77 0.01 . 1 . . . . 138 . . . 5819 1 1230 . 1 1 106 106 THR C C 13 172.8 0.1 . 1 . . . . 138 . . . 5819 1 1231 . 1 1 106 106 THR CA C 13 61.1 0.1 . 1 . . . . 138 . . . 5819 1 1232 . 1 1 106 106 THR CB C 13 69.9 0.1 . 1 . . . . 138 . . . 5819 1 1233 . 1 1 106 106 THR CG2 C 13 19.8 0.1 . 1 . . . . 138 . . . 5819 1 1234 . 1 1 106 106 THR N N 15 120.9 0.1 . 1 . . . . 138 . . . 5819 1 1235 . 1 1 107 107 PHE H H 1 8.99 0.01 . 1 . . . . 139 . . . 5819 1 1236 . 1 1 107 107 PHE HA H 1 4.43 0.01 . 1 . . . . 139 . . . 5819 1 1237 . 1 1 107 107 PHE HB2 H 1 3.13 0.01 . 2 . . . . 139 . . . 5819 1 1238 . 1 1 107 107 PHE HB3 H 1 2.81 0.01 . 2 . . . . 139 . . . 5819 1 1239 . 1 1 107 107 PHE C C 13 176.1 0.1 . 1 . . . . 139 . . . 5819 1 1240 . 1 1 107 107 PHE CA C 13 57.9 0.1 . 1 . . . . 139 . . . 5819 1 1241 . 1 1 107 107 PHE CB C 13 39.9 0.1 . 1 . . . . 139 . . . 5819 1 1242 . 1 1 107 107 PHE N N 15 126.0 0.1 . 1 . . . . 139 . . . 5819 1 1243 . 1 1 107 107 PHE HD1 H 1 7.18 0.01 . 1 . . . . 139 . . . 5819 1 1244 . 1 1 107 107 PHE HD2 H 1 7.18 0.01 . 1 . . . . 139 . . . 5819 1 1245 . 1 1 107 107 PHE HE1 H 1 7.18 0.01 . 9 . . . . 139 . . . 5819 1 1246 . 1 1 107 107 PHE HE2 H 1 7.18 0.01 . 9 . . . . 139 . . . 5819 1 1247 . 1 1 107 107 PHE HZ H 1 7.20 0.01 . 9 . . . . 139 . . . 5819 1 1248 . 1 1 108 108 LYS H H 1 8.62 0.01 . 1 . . . . 140 . . . 5819 1 1249 . 1 1 108 108 LYS HA H 1 4.41 0.01 . 1 . . . . 140 . . . 5819 1 1250 . 1 1 108 108 LYS HB2 H 1 1.99 0.01 . 2 . . . . 140 . . . 5819 1 1251 . 1 1 108 108 LYS HB3 H 1 1.75 0.01 . 2 . . . . 140 . . . 5819 1 1252 . 1 1 108 108 LYS HG2 H 1 1.43 0.01 . 2 . . . . 140 . . . 5819 1 1253 . 1 1 108 108 LYS HG3 H 1 1.35 0.01 . 2 . . . . 140 . . . 5819 1 1254 . 1 1 108 108 LYS HD2 H 1 1.64 0.01 . 1 . . . . 140 . . . 5819 1 1255 . 1 1 108 108 LYS HD3 H 1 1.64 0.01 . 1 . . . . 140 . . . 5819 1 1256 . 1 1 108 108 LYS HE2 H 1 2.92 0.01 . 1 . . . . 140 . . . 5819 1 1257 . 1 1 108 108 LYS HE3 H 1 2.92 0.01 . 1 . . . . 140 . . . 5819 1 1258 . 1 1 108 108 LYS C C 13 175.9 0.1 . 1 . . . . 140 . . . 5819 1 1259 . 1 1 108 108 LYS CA C 13 56.5 0.1 . 1 . . . . 140 . . . 5819 1 1260 . 1 1 108 108 LYS CB C 13 33.0 0.1 . 1 . . . . 140 . . . 5819 1 1261 . 1 1 108 108 LYS CG C 13 25.0 0.1 . 1 . . . . 140 . . . 5819 1 1262 . 1 1 108 108 LYS CD C 13 28.6 0.1 . 1 . . . . 140 . . . 5819 1 1263 . 1 1 108 108 LYS CE C 13 41.8 0.1 . 1 . . . . 140 . . . 5819 1 1264 . 1 1 108 108 LYS N N 15 122.8 0.1 . 1 . . . . 140 . . . 5819 1 1265 . 1 1 109 109 ARG H H 1 7.84 0.01 . 1 . . . . 141 . . . 5819 1 1266 . 1 1 109 109 ARG HA H 1 5.02 0.01 . 1 . . . . 141 . . . 5819 1 1267 . 1 1 109 109 ARG C C 13 174.2 0.1 . 1 . . . . 141 . . . 5819 1 1268 . 1 1 109 109 ARG CA C 13 52.4 0.1 . 1 . . . . 141 . . . 5819 1 1269 . 1 1 109 109 ARG CB C 13 31.6 0.1 . 1 . . . . 141 . . . 5819 1 1270 . 1 1 109 109 ARG N N 15 117.9 0.1 . 1 . . . . 141 . . . 5819 1 1271 . 1 1 110 110 PRO HA H 1 4.41 0.01 . 1 . . . . 142 . . . 5819 1 1272 . 1 1 110 110 PRO HB2 H 1 2.04 0.01 . 1 . . . . 142 . . . 5819 1 1273 . 1 1 110 110 PRO HB3 H 1 2.04 0.01 . 1 . . . . 142 . . . 5819 1 1274 . 1 1 110 110 PRO HG2 H 1 1.86 0.01 . 1 . . . . 142 . . . 5819 1 1275 . 1 1 110 110 PRO HG3 H 1 1.86 0.01 . 1 . . . . 142 . . . 5819 1 1276 . 1 1 110 110 PRO HD2 H 1 3.88 0.01 . 2 . . . . 142 . . . 5819 1 1277 . 1 1 110 110 PRO HD3 H 1 3.72 0.01 . 2 . . . . 142 . . . 5819 1 1278 . 1 1 110 110 PRO C C 13 175.2 0.1 . 1 . . . . 142 . . . 5819 1 1279 . 1 1 110 110 PRO CA C 13 62.3 0.1 . 1 . . . . 142 . . . 5819 1 1280 . 1 1 110 110 PRO CB C 13 32.5 0.1 . 1 . . . . 142 . . . 5819 1 1281 . 1 1 110 110 PRO CG C 13 27.2 0.1 . 1 . . . . 142 . . . 5819 1 1282 . 1 1 110 110 PRO CD C 13 50.8 0.1 . 1 . . . . 142 . . . 5819 1 1283 . 1 1 111 111 GLY H H 1 8.70 0.01 . 1 . . . . 143 . . . 5819 1 1284 . 1 1 111 111 GLY HA2 H 1 4.38 0.01 . 2 . . . . 143 . . . 5819 1 1285 . 1 1 111 111 GLY HA3 H 1 3.77 0.01 . 2 . . . . 143 . . . 5819 1 1286 . 1 1 111 111 GLY C C 13 171.4 0.1 . 1 . . . . 143 . . . 5819 1 1287 . 1 1 111 111 GLY CA C 13 44.0 0.1 . 1 . . . . 143 . . . 5819 1 1288 . 1 1 111 111 GLY N N 15 108.2 0.1 . 1 . . . . 143 . . . 5819 1 1289 . 1 1 112 112 GLU H H 1 8.16 0.01 . 1 . . . . 144 . . . 5819 1 1290 . 1 1 112 112 GLU HA H 1 5.18 0.01 . 1 . . . . 144 . . . 5819 1 1291 . 1 1 112 112 GLU HB2 H 1 1.84 0.01 . 2 . . . . 144 . . . 5819 1 1292 . 1 1 112 112 GLU HB3 H 1 1.78 0.01 . 2 . . . . 144 . . . 5819 1 1293 . 1 1 112 112 GLU HG2 H 1 2.28 0.01 . 2 . . . . 144 . . . 5819 1 1294 . 1 1 112 112 GLU HG3 H 1 2.04 0.01 . 2 . . . . 144 . . . 5819 1 1295 . 1 1 112 112 GLU C C 13 176.2 0.1 . 1 . . . . 144 . . . 5819 1 1296 . 1 1 112 112 GLU CA C 13 55.2 0.1 . 1 . . . . 144 . . . 5819 1 1297 . 1 1 112 112 GLU CB C 13 31.6 0.1 . 1 . . . . 144 . . . 5819 1 1298 . 1 1 112 112 GLU CG C 13 36.9 0.1 . 1 . . . . 144 . . . 5819 1 1299 . 1 1 112 112 GLU N N 15 118.7 0.1 . 1 . . . . 144 . . . 5819 1 1300 . 1 1 113 113 TYR H H 1 9.72 0.01 . 1 . . . . 145 . . . 5819 1 1301 . 1 1 113 113 TYR HA H 1 4.65 0.01 . 1 . . . . 145 . . . 5819 1 1302 . 1 1 113 113 TYR HB2 H 1 2.70 0.01 . 2 . . . . 145 . . . 5819 1 1303 . 1 1 113 113 TYR HB3 H 1 2.63 0.01 . 2 . . . . 145 . . . 5819 1 1304 . 1 1 113 113 TYR C C 13 174.4 0.1 . 1 . . . . 145 . . . 5819 1 1305 . 1 1 113 113 TYR CA C 13 56.2 0.1 . 1 . . . . 145 . . . 5819 1 1306 . 1 1 113 113 TYR CB C 13 40.1 0.1 . 1 . . . . 145 . . . 5819 1 1307 . 1 1 113 113 TYR N N 15 125.1 0.1 . 1 . . . . 145 . . . 5819 1 1308 . 1 1 113 113 TYR HD1 H 1 7.14 0.01 . 1 . . . . 145 . . . 5819 1 1309 . 1 1 113 113 TYR HD2 H 1 7.14 0.01 . 1 . . . . 145 . . . 5819 1 1310 . 1 1 113 113 TYR HE1 H 1 6.67 0.01 . 1 . . . . 145 . . . 5819 1 1311 . 1 1 113 113 TYR HE2 H 1 6.67 0.01 . 1 . . . . 145 . . . 5819 1 1312 . 1 1 114 114 ARG H H 1 8.89 0.01 . 1 . . . . 146 . . . 5819 1 1313 . 1 1 114 114 ARG HA H 1 4.67 0.01 . 1 . . . . 146 . . . 5819 1 1314 . 1 1 114 114 ARG HB2 H 1 1.78 0.01 . 2 . . . . 146 . . . 5819 1 1315 . 1 1 114 114 ARG HB3 H 1 1.67 0.01 . 2 . . . . 146 . . . 5819 1 1316 . 1 1 114 114 ARG HG2 H 1 1.51 0.01 . 1 . . . . 146 . . . 5819 1 1317 . 1 1 114 114 ARG HG3 H 1 1.51 0.01 . 1 . . . . 146 . . . 5819 1 1318 . 1 1 114 114 ARG HD2 H 1 3.00 0.01 . 2 . . . . 146 . . . 5819 1 1319 . 1 1 114 114 ARG HD3 H 1 2.93 0.01 . 2 . . . . 146 . . . 5819 1 1320 . 1 1 114 114 ARG HE H 1 7.01 0.01 . 1 . . . . 146 . . . 5819 1 1321 . 1 1 114 114 ARG C C 13 174.4 0.1 . 1 . . . . 146 . . . 5819 1 1322 . 1 1 114 114 ARG CA C 13 56.2 0.1 . 1 . . . . 146 . . . 5819 1 1323 . 1 1 114 114 ARG CB C 13 31.8 0.1 . 1 . . . . 146 . . . 5819 1 1324 . 1 1 114 114 ARG CG C 13 27.3 0.1 . 1 . . . . 146 . . . 5819 1 1325 . 1 1 114 114 ARG CD C 13 43.3 0.1 . 1 . . . . 146 . . . 5819 1 1326 . 1 1 114 114 ARG N N 15 124.8 0.1 . 1 . . . . 146 . . . 5819 1 1327 . 1 1 114 114 ARG NE N 15 83.8 0.1 . 1 . . . . 146 . . . 5819 1 1328 . 1 1 115 115 ILE H H 1 8.30 0.01 . 1 . . . . 147 . . . 5819 1 1329 . 1 1 115 115 ILE HA H 1 4.19 0.01 . 1 . . . . 147 . . . 5819 1 1330 . 1 1 115 115 ILE HB H 1 0.50 0.01 . 1 . . . . 147 . . . 5819 1 1331 . 1 1 115 115 ILE HG12 H 1 1.14 0.01 . 2 . . . . 147 . . . 5819 1 1332 . 1 1 115 115 ILE HG13 H 1 -0.10 0.01 . 2 . . . . 147 . . . 5819 1 1333 . 1 1 115 115 ILE HG21 H 1 -0.54 0.01 . 1 . . . . 147 . . . 5819 1 1334 . 1 1 115 115 ILE HG22 H 1 -0.54 0.01 . 1 . . . . 147 . . . 5819 1 1335 . 1 1 115 115 ILE HG23 H 1 -0.54 0.01 . 1 . . . . 147 . . . 5819 1 1336 . 1 1 115 115 ILE HD11 H 1 0.29 0.01 . 1 . . . . 147 . . . 5819 1 1337 . 1 1 115 115 ILE HD12 H 1 0.29 0.01 . 1 . . . . 147 . . . 5819 1 1338 . 1 1 115 115 ILE HD13 H 1 0.29 0.01 . 1 . . . . 147 . . . 5819 1 1339 . 1 1 115 115 ILE C C 13 175.5 0.1 . 1 . . . . 147 . . . 5819 1 1340 . 1 1 115 115 ILE CA C 13 59.4 0.1 . 1 . . . . 147 . . . 5819 1 1341 . 1 1 115 115 ILE CB C 13 39.9 0.1 . 1 . . . . 147 . . . 5819 1 1342 . 1 1 115 115 ILE CG1 C 13 26.2 0.1 . 1 . . . . 147 . . . 5819 1 1343 . 1 1 115 115 ILE CG2 C 13 17.4 0.1 . 1 . . . . 147 . . . 5819 1 1344 . 1 1 115 115 ILE CD1 C 13 14.5 0.1 . 1 . . . . 147 . . . 5819 1 1345 . 1 1 115 115 ILE N N 15 125.1 0.1 . 1 . . . . 147 . . . 5819 1 1346 . 1 1 116 116 ILE H H 1 9.01 0.01 . 1 . . . . 148 . . . 5819 1 1347 . 1 1 116 116 ILE HA H 1 4.86 0.01 . 1 . . . . 148 . . . 5819 1 1348 . 1 1 116 116 ILE HB H 1 1.78 0.01 . 1 . . . . 148 . . . 5819 1 1349 . 1 1 116 116 ILE HG12 H 1 1.41 0.01 . 2 . . . . 148 . . . 5819 1 1350 . 1 1 116 116 ILE HG13 H 1 1.09 0.01 . 2 . . . . 148 . . . 5819 1 1351 . 1 1 116 116 ILE HG21 H 1 0.90 0.01 . 1 . . . . 148 . . . 5819 1 1352 . 1 1 116 116 ILE HG22 H 1 0.90 0.01 . 1 . . . . 148 . . . 5819 1 1353 . 1 1 116 116 ILE HG23 H 1 0.90 0.01 . 1 . . . . 148 . . . 5819 1 1354 . 1 1 116 116 ILE HD11 H 1 0.82 0.01 . 1 . . . . 148 . . . 5819 1 1355 . 1 1 116 116 ILE HD12 H 1 0.82 0.01 . 1 . . . . 148 . . . 5819 1 1356 . 1 1 116 116 ILE HD13 H 1 0.82 0.01 . 1 . . . . 148 . . . 5819 1 1357 . 1 1 116 116 ILE C C 13 173.7 0.1 . 1 . . . . 148 . . . 5819 1 1358 . 1 1 116 116 ILE CA C 13 59.1 0.1 . 1 . . . . 148 . . . 5819 1 1359 . 1 1 116 116 ILE CB C 13 42.5 0.1 . 1 . . . . 148 . . . 5819 1 1360 . 1 1 116 116 ILE CG1 C 13 27.2 0.1 . 1 . . . . 148 . . . 5819 1 1361 . 1 1 116 116 ILE CG2 C 13 18.1 0.1 . 1 . . . . 148 . . . 5819 1 1362 . 1 1 116 116 ILE CD1 C 13 14.0 0.1 . 1 . . . . 148 . . . 5819 1 1363 . 1 1 116 116 ILE N N 15 122.5 0.1 . 1 . . . . 148 . . . 5819 1 1364 . 1 1 117 117 CYS H H 1 7.29 0.01 . 1 . . . . 149 . . . 5819 1 1365 . 1 1 117 117 CYS HA H 1 4.41 0.01 . 1 . . . . 149 . . . 5819 1 1366 . 1 1 117 117 CYS HB2 H 1 3.32 0.01 . 2 . . . . 149 . . . 5819 1 1367 . 1 1 117 117 CYS HB3 H 1 3.05 0.01 . 2 . . . . 149 . . . 5819 1 1368 . 1 1 117 117 CYS C C 13 176.3 0.1 . 1 . . . . 149 . . . 5819 1 1369 . 1 1 117 117 CYS CA C 13 59.9 0.1 . 1 . . . . 149 . . . 5819 1 1370 . 1 1 117 117 CYS CB C 13 32.3 0.1 . 1 . . . . 149 . . . 5819 1 1371 . 1 1 117 117 CYS N N 15 124.8 0.1 . 1 . . . . 149 . . . 5819 1 1372 . 1 1 118 118 ASN H H 1 7.39 0.01 . 1 . . . . 150 . . . 5819 1 1373 . 1 1 118 118 ASN HA H 1 5.18 0.01 . 1 . . . . 150 . . . 5819 1 1374 . 1 1 118 118 ASN HB2 H 1 3.29 0.01 . 2 . . . . 150 . . . 5819 1 1375 . 1 1 118 118 ASN HB3 H 1 2.44 0.01 . 2 . . . . 150 . . . 5819 1 1376 . 1 1 118 118 ASN C C 13 174.7 0.1 . 1 . . . . 150 . . . 5819 1 1377 . 1 1 118 118 ASN CA C 13 51.1 0.1 . 1 . . . . 150 . . . 5819 1 1378 . 1 1 118 118 ASN CB C 13 37.4 0.1 . 1 . . . . 150 . . . 5819 1 1379 . 1 1 118 118 ASN N N 15 125.3 0.1 . 1 . . . . 150 . . . 5819 1 1380 . 1 1 119 119 GLN H H 1 8.59 0.01 . 1 . . . . 151 . . . 5819 1 1381 . 1 1 119 119 GLN HA H 1 4.48 0.01 . 1 . . . . 151 . . . 5819 1 1382 . 1 1 119 119 GLN HB2 H 1 1.59 0.01 . 1 . . . . 151 . . . 5819 1 1383 . 1 1 119 119 GLN HB3 H 1 1.59 0.01 . 1 . . . . 151 . . . 5819 1 1384 . 1 1 119 119 GLN HG2 H 1 2.18 0.01 . 2 . . . . 151 . . . 5819 1 1385 . 1 1 119 119 GLN HG3 H 1 2.02 0.01 . 2 . . . . 151 . . . 5819 1 1386 . 1 1 119 119 GLN C C 13 172.6 0.1 . 1 . . . . 151 . . . 5819 1 1387 . 1 1 119 119 GLN CA C 13 53.5 0.1 . 1 . . . . 151 . . . 5819 1 1388 . 1 1 119 119 GLN CB C 13 29.4 0.1 . 1 . . . . 151 . . . 5819 1 1389 . 1 1 119 119 GLN CG C 13 31.1 0.1 . 1 . . . . 151 . . . 5819 1 1390 . 1 1 119 119 GLN N N 15 120.9 0.1 . 1 . . . . 151 . . . 5819 1 1391 . 1 1 120 120 TYR H H 1 8.33 0.01 . 1 . . . . 152 . . . 5819 1 1392 . 1 1 120 120 TYR HA H 1 2.49 0.01 . 1 . . . . 152 . . . 5819 1 1393 . 1 1 120 120 TYR HB2 H 1 2.60 0.01 . 1 . . . . 152 . . . 5819 1 1394 . 1 1 120 120 TYR HB3 H 1 2.60 0.01 . 1 . . . . 152 . . . 5819 1 1395 . 1 1 120 120 TYR C C 13 178.2 0.1 . 1 . . . . 152 . . . 5819 1 1396 . 1 1 120 120 TYR CA C 13 61.8 0.1 . 1 . . . . 152 . . . 5819 1 1397 . 1 1 120 120 TYR CB C 13 36.9 0.1 . 1 . . . . 152 . . . 5819 1 1398 . 1 1 120 120 TYR N N 15 123.2 0.1 . 1 . . . . 152 . . . 5819 1 1399 . 1 1 120 120 TYR HD1 H 1 6.86 0.01 . 9 . . . . 152 . . . 5819 1 1400 . 1 1 120 120 TYR HD2 H 1 6.86 0.01 . 9 . . . . 152 . . . 5819 1 1401 . 1 1 120 120 TYR HE1 H 1 6.81 0.01 . 9 . . . . 152 . . . 5819 1 1402 . 1 1 120 120 TYR HE2 H 1 6.81 0.01 . 9 . . . . 152 . . . 5819 1 1403 . 1 1 121 121 CYS H H 1 8.14 0.01 . 1 . . . . 153 . . . 5819 1 1404 . 1 1 121 121 CYS HA H 1 4.54 0.01 . 1 . . . . 153 . . . 5819 1 1405 . 1 1 121 121 CYS HB2 H 1 3.08 0.01 . 2 . . . . 153 . . . 5819 1 1406 . 1 1 121 121 CYS HB3 H 1 2.89 0.01 . 2 . . . . 153 . . . 5819 1 1407 . 1 1 121 121 CYS C C 13 174.4 0.1 . 1 . . . . 153 . . . 5819 1 1408 . 1 1 121 121 CYS CA C 13 56.5 0.1 . 1 . . . . 153 . . . 5819 1 1409 . 1 1 121 121 CYS CB C 13 34.5 0.1 . 1 . . . . 153 . . . 5819 1 1410 . 1 1 121 121 CYS N N 15 128.1 0.1 . 1 . . . . 153 . . . 5819 1 1411 . 1 1 122 122 GLY H H 1 5.75 0.01 . 1 . . . . 154 . . . 5819 1 1412 . 1 1 122 122 GLY HA2 H 1 4.86 0.01 . 2 . . . . 154 . . . 5819 1 1413 . 1 1 122 122 GLY HA3 H 1 3.56 0.01 . 2 . . . . 154 . . . 5819 1 1414 . 1 1 122 122 GLY C C 13 174.0 0.1 . 1 . . . . 154 . . . 5819 1 1415 . 1 1 122 122 GLY CA C 13 43.0 0.1 . 1 . . . . 154 . . . 5819 1 1416 . 1 1 122 122 GLY N N 15 107.4 0.1 . 1 . . . . 154 . . . 5819 1 1417 . 1 1 123 123 LEU H H 1 8.62 0.01 . 1 . . . . 155 . . . 5819 1 1418 . 1 1 123 123 LEU HA H 1 4.06 0.01 . 1 . . . . 155 . . . 5819 1 1419 . 1 1 123 123 LEU HB2 H 1 1.64 0.01 . 2 . . . . 155 . . . 5819 1 1420 . 1 1 123 123 LEU HB3 H 1 1.51 0.01 . 2 . . . . 155 . . . 5819 1 1421 . 1 1 123 123 LEU HG H 1 1.75 0.01 . 1 . . . . 155 . . . 5819 1 1422 . 1 1 123 123 LEU HD11 H 1 0.96 0.01 . 2 . . . . 155 . . . 5819 1 1423 . 1 1 123 123 LEU HD12 H 1 0.96 0.01 . 2 . . . . 155 . . . 5819 1 1424 . 1 1 123 123 LEU HD13 H 1 0.96 0.01 . 2 . . . . 155 . . . 5819 1 1425 . 1 1 123 123 LEU HD21 H 1 0.95 0.01 . 2 . . . . 155 . . . 5819 1 1426 . 1 1 123 123 LEU HD22 H 1 0.95 0.01 . 2 . . . . 155 . . . 5819 1 1427 . 1 1 123 123 LEU HD23 H 1 0.95 0.01 . 2 . . . . 155 . . . 5819 1 1428 . 1 1 123 123 LEU C C 13 178.2 0.1 . 1 . . . . 155 . . . 5819 1 1429 . 1 1 123 123 LEU CA C 13 57.7 0.1 . 1 . . . . 155 . . . 5819 1 1430 . 1 1 123 123 LEU CB C 13 41.6 0.1 . 1 . . . . 155 . . . 5819 1 1431 . 1 1 123 123 LEU CG C 13 26.9 0.1 . 1 . . . . 155 . . . 5819 1 1432 . 1 1 123 123 LEU CD1 C 13 24.7 0.1 . 2 . . . . 155 . . . 5819 1 1433 . 1 1 123 123 LEU CD2 C 13 23.3 0.1 . 2 . . . . 155 . . . 5819 1 1434 . 1 1 123 123 LEU N N 15 117.4 0.1 . 1 . . . . 155 . . . 5819 1 1435 . 1 1 124 124 GLY H H 1 5.53 0.01 . 1 . . . . 156 . . . 5819 1 1436 . 1 1 124 124 GLY HA2 H 1 3.78 0.01 . 2 . . . . 156 . . . 5819 1 1437 . 1 1 124 124 GLY HA3 H 1 1.80 0.01 . 2 . . . . 156 . . . 5819 1 1438 . 1 1 124 124 GLY C C 13 174.2 0.1 . 1 . . . . 156 . . . 5819 1 1439 . 1 1 124 124 GLY CA C 13 44.5 0.1 . 1 . . . . 156 . . . 5819 1 1440 . 1 1 124 124 GLY N N 15 104.9 0.1 . 1 . . . . 156 . . . 5819 1 1441 . 1 1 125 125 HIS H H 1 7.52 0.01 . 1 . . . . 157 . . . 5819 1 1442 . 1 1 125 125 HIS HA H 1 4.30 0.01 . 1 . . . . 157 . . . 5819 1 1443 . 1 1 125 125 HIS HB2 H 1 3.72 0.01 . 2 . . . . 157 . . . 5819 1 1444 . 1 1 125 125 HIS HB3 H 1 3.03 0.01 . 2 . . . . 157 . . . 5819 1 1445 . 1 1 125 125 HIS HD2 H 1 7.31 0.01 . 1 . . . . 157 . . . 5819 1 1446 . 1 1 125 125 HIS HE1 H 1 7.38 0.01 . 1 . . . . 157 . . . 5819 1 1447 . 1 1 125 125 HIS C C 13 178.0 0.1 . 1 . . . . 157 . . . 5819 1 1448 . 1 1 125 125 HIS CA C 13 60.1 0.1 . 1 . . . . 157 . . . 5819 1 1449 . 1 1 125 125 HIS CB C 13 32.0 0.1 . 1 . . . . 157 . . . 5819 1 1450 . 1 1 125 125 HIS CG C 13 136.5 0.1 . 1 . . . . 157 . . . 5819 1 1451 . 1 1 125 125 HIS CD2 C 13 119.0 0.1 . 1 . . . . 157 . . . 5819 1 1452 . 1 1 125 125 HIS CE1 C 13 140.6 0.1 . 1 . . . . 157 . . . 5819 1 1453 . 1 1 125 125 HIS N N 15 121.8 0.1 . 1 . . . . 157 . . . 5819 1 1454 . 1 1 125 125 HIS ND1 N 15 220.1 0.1 . 1 . . . . 157 . . . 5819 1 1455 . 1 1 125 125 HIS NE2 N 15 164.3 0.1 . 1 . . . . 157 . . . 5819 1 1456 . 1 1 126 126 GLN H H 1 8.72 0.01 . 1 . . . . 158 . . . 5819 1 1457 . 1 1 126 126 GLN HA H 1 3.85 0.01 . 1 . . . . 158 . . . 5819 1 1458 . 1 1 126 126 GLN HB2 H 1 2.10 0.01 . 1 . . . . 158 . . . 5819 1 1459 . 1 1 126 126 GLN HB3 H 1 2.10 0.01 . 1 . . . . 158 . . . 5819 1 1460 . 1 1 126 126 GLN HG2 H 1 2.41 0.01 . 1 . . . . 158 . . . 5819 1 1461 . 1 1 126 126 GLN HG3 H 1 2.41 0.01 . 1 . . . . 158 . . . 5819 1 1462 . 1 1 126 126 GLN HE21 H 1 7.72 0.01 . 2 . . . . 158 . . . 5819 1 1463 . 1 1 126 126 GLN HE22 H 1 7.37 0.01 . 2 . . . . 158 . . . 5819 1 1464 . 1 1 126 126 GLN C C 13 175.3 0.1 . 1 . . . . 158 . . . 5819 1 1465 . 1 1 126 126 GLN CA C 13 57.7 0.1 . 1 . . . . 158 . . . 5819 1 1466 . 1 1 126 126 GLN CB C 13 27.9 0.1 . 1 . . . . 158 . . . 5819 1 1467 . 1 1 126 126 GLN CG C 13 33.5 0.1 . 1 . . . . 158 . . . 5819 1 1468 . 1 1 126 126 GLN CD C 13 180.5 0.1 . 1 . . . . 158 . . . 5819 1 1469 . 1 1 126 126 GLN N N 15 115.3 0.1 . 1 . . . . 158 . . . 5819 1 1470 . 1 1 126 126 GLN NE2 N 15 112.5 0.1 . 1 . . . . 158 . . . 5819 1 1471 . 1 1 127 127 ASN H H 1 7.47 0.01 . 1 . . . . 159 . . . 5819 1 1472 . 1 1 127 127 ASN HA H 1 4.94 0.01 . 1 . . . . 159 . . . 5819 1 1473 . 1 1 127 127 ASN HB2 H 1 3.03 0.01 . 2 . . . . 159 . . . 5819 1 1474 . 1 1 127 127 ASN HB3 H 1 2.52 0.01 . 2 . . . . 159 . . . 5819 1 1475 . 1 1 127 127 ASN HD21 H 1 7.60 0.01 . 2 . . . . 159 . . . 5819 1 1476 . 1 1 127 127 ASN HD22 H 1 6.97 0.01 . 2 . . . . 159 . . . 5819 1 1477 . 1 1 127 127 ASN C C 13 173.5 0.1 . 1 . . . . 159 . . . 5819 1 1478 . 1 1 127 127 ASN CA C 13 51.8 0.1 . 1 . . . . 159 . . . 5819 1 1479 . 1 1 127 127 ASN CB C 13 39.4 0.1 . 1 . . . . 159 . . . 5819 1 1480 . 1 1 127 127 ASN CG C 13 177.6 0.1 . 1 . . . . 159 . . . 5819 1 1481 . 1 1 127 127 ASN N N 15 115.2 0.1 . 1 . . . . 159 . . . 5819 1 1482 . 1 1 127 127 ASN ND2 N 15 113.4 0.1 . 1 . . . . 159 . . . 5819 1 1483 . 1 1 128 128 MET H H 1 7.44 0.01 . 1 . . . . 160 . . . 5819 1 1484 . 1 1 128 128 MET HA H 1 4.09 0.01 . 1 . . . . 160 . . . 5819 1 1485 . 1 1 128 128 MET HB2 H 1 2.64 0.01 . 2 . . . . 160 . . . 5819 1 1486 . 1 1 128 128 MET HB3 H 1 1.41 0.01 . 2 . . . . 160 . . . 5819 1 1487 . 1 1 128 128 MET HG2 H 1 2.52 0.01 . 2 . . . . 160 . . . 5819 1 1488 . 1 1 128 128 MET HG3 H 1 1.56 0.01 . 2 . . . . 160 . . . 5819 1 1489 . 1 1 128 128 MET HE1 H 1 1.91 0.01 . 9 . . . . 160 . . . 5819 1 1490 . 1 1 128 128 MET HE2 H 1 1.91 0.01 . 9 . . . . 160 . . . 5819 1 1491 . 1 1 128 128 MET HE3 H 1 1.91 0.01 . 9 . . . . 160 . . . 5819 1 1492 . 1 1 128 128 MET C C 13 171.4 0.1 . 1 . . . . 160 . . . 5819 1 1493 . 1 1 128 128 MET CA C 13 56.9 0.1 . 1 . . . . 160 . . . 5819 1 1494 . 1 1 128 128 MET CB C 13 30.1 0.1 . 1 . . . . 160 . . . 5819 1 1495 . 1 1 128 128 MET CG C 13 36.4 0.1 . 1 . . . . 160 . . . 5819 1 1496 . 1 1 128 128 MET CE C 13 25.8 0.1 . 9 . . . . 160 . . . 5819 1 1497 . 1 1 128 128 MET N N 15 122.3 0.1 . 1 . . . . 160 . . . 5819 1 1498 . 1 1 129 129 PHE H H 1 7.51 0.01 . 1 . . . . 161 . . . 5819 1 1499 . 1 1 129 129 PHE HA H 1 5.89 0.01 . 1 . . . . 161 . . . 5819 1 1500 . 1 1 129 129 PHE HB2 H 1 3.21 0.01 . 1 . . . . 161 . . . 5819 1 1501 . 1 1 129 129 PHE HB3 H 1 3.21 0.01 . 1 . . . . 161 . . . 5819 1 1502 . 1 1 129 129 PHE C C 13 174.7 0.1 . 1 . . . . 161 . . . 5819 1 1503 . 1 1 129 129 PHE CA C 13 54.8 0.1 . 1 . . . . 161 . . . 5819 1 1504 . 1 1 129 129 PHE CB C 13 42.3 0.1 . 1 . . . . 161 . . . 5819 1 1505 . 1 1 129 129 PHE N N 15 123.6 0.1 . 1 . . . . 161 . . . 5819 1 1506 . 1 1 129 129 PHE HD1 H 1 7.15 0.01 . 1 . . . . 161 . . . 5819 1 1507 . 1 1 129 129 PHE HD2 H 1 7.15 0.01 . 1 . . . . 161 . . . 5819 1 1508 . 1 1 129 129 PHE HE1 H 1 7.34 0.01 . 1 . . . . 161 . . . 5819 1 1509 . 1 1 129 129 PHE HE2 H 1 7.34 0.01 . 1 . . . . 161 . . . 5819 1 1510 . 1 1 129 129 PHE HZ H 1 7.33 0.01 . 9 . . . . 161 . . . 5819 1 1511 . 1 1 130 130 GLY H H 1 9.35 0.01 . 1 . . . . 162 . . . 5819 1 1512 . 1 1 130 130 GLY HA2 H 1 4.67 0.01 . 2 . . . . 162 . . . 5819 1 1513 . 1 1 130 130 GLY HA3 H 1 3.66 0.01 . 2 . . . . 162 . . . 5819 1 1514 . 1 1 130 130 GLY C C 13 172.8 0.1 . 1 . . . . 162 . . . 5819 1 1515 . 1 1 130 130 GLY CA C 13 44.2 0.1 . 1 . . . . 162 . . . 5819 1 1516 . 1 1 130 130 GLY N N 15 109.8 0.1 . 1 . . . . 162 . . . 5819 1 1517 . 1 1 131 131 THR H H 1 8.08 0.01 . 1 . . . . 163 . . . 5819 1 1518 . 1 1 131 131 THR HA H 1 5.15 0.01 . 1 . . . . 163 . . . 5819 1 1519 . 1 1 131 131 THR HB H 1 3.82 0.01 . 1 . . . . 163 . . . 5819 1 1520 . 1 1 131 131 THR HG21 H 1 1.17 0.01 . 1 . . . . 163 . . . 5819 1 1521 . 1 1 131 131 THR HG22 H 1 1.17 0.01 . 1 . . . . 163 . . . 5819 1 1522 . 1 1 131 131 THR HG23 H 1 1.17 0.01 . 1 . . . . 163 . . . 5819 1 1523 . 1 1 131 131 THR C C 13 173.1 0.1 . 1 . . . . 163 . . . 5819 1 1524 . 1 1 131 131 THR CA C 13 62.3 0.1 . 1 . . . . 163 . . . 5819 1 1525 . 1 1 131 131 THR CB C 13 72.6 0.1 . 1 . . . . 163 . . . 5819 1 1526 . 1 1 131 131 THR CG2 C 13 22.3 0.1 . 1 . . . . 163 . . . 5819 1 1527 . 1 1 131 131 THR N N 15 115.5 0.1 . 1 . . . . 163 . . . 5819 1 1528 . 1 1 132 132 ILE H H 1 9.19 0.01 . 1 . . . . 164 . . . 5819 1 1529 . 1 1 132 132 ILE HA H 1 4.83 0.01 . 1 . . . . 164 . . . 5819 1 1530 . 1 1 132 132 ILE HB H 1 1.54 0.01 . 1 . . . . 164 . . . 5819 1 1531 . 1 1 132 132 ILE HG12 H 1 0.84 0.01 . 1 . . . . 164 . . . 5819 1 1532 . 1 1 132 132 ILE HG13 H 1 0.84 0.01 . 1 . . . . 164 . . . 5819 1 1533 . 1 1 132 132 ILE HG21 H 1 0.37 0.01 . 1 . . . . 164 . . . 5819 1 1534 . 1 1 132 132 ILE HG22 H 1 0.37 0.01 . 1 . . . . 164 . . . 5819 1 1535 . 1 1 132 132 ILE HG23 H 1 0.37 0.01 . 1 . . . . 164 . . . 5819 1 1536 . 1 1 132 132 ILE HD11 H 1 0.63 0.01 . 1 . . . . 164 . . . 5819 1 1537 . 1 1 132 132 ILE HD12 H 1 0.63 0.01 . 1 . . . . 164 . . . 5819 1 1538 . 1 1 132 132 ILE HD13 H 1 0.63 0.01 . 1 . . . . 164 . . . 5819 1 1539 . 1 1 132 132 ILE C C 13 174.2 0.1 . 1 . . . . 164 . . . 5819 1 1540 . 1 1 132 132 ILE CA C 13 59.9 0.1 . 1 . . . . 164 . . . 5819 1 1541 . 1 1 132 132 ILE CB C 13 40.6 0.1 . 1 . . . . 164 . . . 5819 1 1542 . 1 1 132 132 ILE CG1 C 13 28.4 0.1 . 1 . . . . 164 . . . 5819 1 1543 . 1 1 132 132 ILE CG2 C 13 16.7 0.1 . 1 . . . . 164 . . . 5819 1 1544 . 1 1 132 132 ILE CD1 C 13 15.4 0.1 . 1 . . . . 164 . . . 5819 1 1545 . 1 1 132 132 ILE N N 15 126.9 0.1 . 1 . . . . 164 . . . 5819 1 1546 . 1 1 133 133 VAL H H 1 9.63 0.01 . 1 . . . . 165 . . . 5819 1 1547 . 1 1 133 133 VAL HA H 1 4.41 0.01 . 1 . . . . 165 . . . 5819 1 1548 . 1 1 133 133 VAL HB H 1 1.91 0.01 . 1 . . . . 165 . . . 5819 1 1549 . 1 1 133 133 VAL HG11 H 1 0.90 0.01 . 2 . . . . 165 . . . 5819 1 1550 . 1 1 133 133 VAL HG12 H 1 0.90 0.01 . 2 . . . . 165 . . . 5819 1 1551 . 1 1 133 133 VAL HG13 H 1 0.90 0.01 . 2 . . . . 165 . . . 5819 1 1552 . 1 1 133 133 VAL HG21 H 1 0.82 0.01 . 2 . . . . 165 . . . 5819 1 1553 . 1 1 133 133 VAL HG22 H 1 0.82 0.01 . 2 . . . . 165 . . . 5819 1 1554 . 1 1 133 133 VAL HG23 H 1 0.82 0.01 . 2 . . . . 165 . . . 5819 1 1555 . 1 1 133 133 VAL C C 13 174.0 0.1 . 1 . . . . 165 . . . 5819 1 1556 . 1 1 133 133 VAL CA C 13 61.6 0.1 . 1 . . . . 165 . . . 5819 1 1557 . 1 1 133 133 VAL CB C 13 33.3 0.1 . 1 . . . . 165 . . . 5819 1 1558 . 1 1 133 133 VAL CG1 C 13 20.9 0.1 . 2 . . . . 165 . . . 5819 1 1559 . 1 1 133 133 VAL CG2 C 13 20.8 0.1 . 2 . . . . 165 . . . 5819 1 1560 . 1 1 133 133 VAL N N 15 129.4 0.1 . 1 . . . . 165 . . . 5819 1 1561 . 1 1 134 134 VAL H H 1 9.08 0.01 . 1 . . . . 166 . . . 5819 1 1562 . 1 1 134 134 VAL HA H 1 4.73 0.01 . 1 . . . . 166 . . . 5819 1 1563 . 1 1 134 134 VAL HB H 1 2.23 0.01 . 1 . . . . 166 . . . 5819 1 1564 . 1 1 134 134 VAL HG11 H 1 0.13 0.01 . 2 . . . . 166 . . . 5819 1 1565 . 1 1 134 134 VAL HG12 H 1 0.13 0.01 . 2 . . . . 166 . . . 5819 1 1566 . 1 1 134 134 VAL HG13 H 1 0.13 0.01 . 2 . . . . 166 . . . 5819 1 1567 . 1 1 134 134 VAL HG21 H 1 0.71 0.01 . 2 . . . . 166 . . . 5819 1 1568 . 1 1 134 134 VAL HG22 H 1 0.71 0.01 . 2 . . . . 166 . . . 5819 1 1569 . 1 1 134 134 VAL HG23 H 1 0.71 0.01 . 2 . . . . 166 . . . 5819 1 1570 . 1 1 134 134 VAL C C 13 177.2 0.1 . 1 . . . . 166 . . . 5819 1 1571 . 1 1 134 134 VAL CA C 13 60.4 0.1 . 1 . . . . 166 . . . 5819 1 1572 . 1 1 134 134 VAL CB C 13 31.3 0.1 . 1 . . . . 166 . . . 5819 1 1573 . 1 1 134 134 VAL CG1 C 13 22.0 0.1 . 2 . . . . 166 . . . 5819 1 1574 . 1 1 134 134 VAL CG2 C 13 21.5 0.1 . 2 . . . . 166 . . . 5819 1 1575 . 1 1 134 134 VAL N N 15 128.2 0.1 . 1 . . . . 166 . . . 5819 1 1576 . 1 1 135 135 LYS H H 1 8.89 0.01 . 1 . . . . 167 . . . 5819 1 1577 . 1 1 135 135 LYS HA H 1 4.34 0.01 . 1 . . . . 167 . . . 5819 1 1578 . 1 1 135 135 LYS HB2 H 1 1.86 0.01 . 2 . . . . 167 . . . 5819 1 1579 . 1 1 135 135 LYS HB3 H 1 1.64 0.01 . 2 . . . . 167 . . . 5819 1 1580 . 1 1 135 135 LYS HG2 H 1 1.37 0.01 . 1 . . . . 167 . . . 5819 1 1581 . 1 1 135 135 LYS HG3 H 1 1.37 0.01 . 1 . . . . 167 . . . 5819 1 1582 . 1 1 135 135 LYS HD2 H 1 1.56 0.01 . 1 . . . . 167 . . . 5819 1 1583 . 1 1 135 135 LYS HD3 H 1 1.56 0.01 . 1 . . . . 167 . . . 5819 1 1584 . 1 1 135 135 LYS HE2 H 1 2.84 0.01 . 2 . . . . 167 . . . 5819 1 1585 . 1 1 135 135 LYS HE3 H 1 2.80 0.01 . 2 . . . . 167 . . . 5819 1 1586 . 1 1 135 135 LYS C C 13 175.3 0.1 . 1 . . . . 167 . . . 5819 1 1587 . 1 1 135 135 LYS CA C 13 55.2 0.1 . 1 . . . . 167 . . . 5819 1 1588 . 1 1 135 135 LYS CB C 13 33.5 0.1 . 1 . . . . 167 . . . 5819 1 1589 . 1 1 135 135 LYS CG C 13 24.2 0.1 . 1 . . . . 167 . . . 5819 1 1590 . 1 1 135 135 LYS CD C 13 28.4 0.1 . 1 . . . . 167 . . . 5819 1 1591 . 1 1 135 135 LYS CE C 13 41.6 0.1 . 1 . . . . 167 . . . 5819 1 1592 . 1 1 135 135 LYS N N 15 129.5 0.1 . 1 . . . . 167 . . . 5819 1 1593 . 1 1 136 136 GLU H H 1 8.40 0.01 . 1 . . . . 168 . . . 5819 1 1594 . 1 1 136 136 GLU HA H 1 3.93 0.01 . 1 . . . . 168 . . . 5819 1 1595 . 1 1 136 136 GLU HB2 H 1 1.94 0.01 . 9 . . . . 168 . . . 5819 1 1596 . 1 1 136 136 GLU HB3 H 1 1.94 0.01 . 9 . . . . 168 . . . 5819 1 1597 . 1 1 136 136 GLU HG2 H 1 2.54 0.01 . 9 . . . . 168 . . . 5819 1 1598 . 1 1 136 136 GLU HG3 H 1 2.54 0.01 . 9 . . . . 168 . . . 5819 1 1599 . 1 1 136 136 GLU C C 13 172.2 0.1 . 1 . . . . 168 . . . 5819 1 1600 . 1 1 136 136 GLU CA C 13 58.6 0.1 . 1 . . . . 168 . . . 5819 1 1601 . 1 1 136 136 GLU CB C 13 30.5 0.1 . 1 . . . . 168 . . . 5819 1 1602 . 1 1 136 136 GLU CG C 13 38.4 0.1 . 9 . . . . 168 . . . 5819 1 1603 . 1 1 136 136 GLU N N 15 126.9 0.1 . 1 . . . . 168 . . . 5819 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5819 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The chemical shift values of residues Val12, Ile13, Pro14 and Ala15 correspond to the cis isomer form of Pro14. ; _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 . 5819 2 . . 2 $sample_2 . 5819 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 12 12 VAL H H 1 7.89 0.01 . 1 . . . . 44 . . . 5819 2 2 . 1 1 12 12 VAL HA H 1 4.11 0.01 . 1 . . . . 44 . . . 5819 2 3 . 1 1 12 12 VAL HB H 1 2.02 0.01 . 1 . . . . 44 . . . 5819 2 4 . 1 1 12 12 VAL HG11 H 1 0.93 0.01 . 1 . . . . 44 . . . 5819 2 5 . 1 1 12 12 VAL HG12 H 1 0.93 0.01 . 1 . . . . 44 . . . 5819 2 6 . 1 1 12 12 VAL HG13 H 1 0.93 0.01 . 1 . . . . 44 . . . 5819 2 7 . 1 1 12 12 VAL HG21 H 1 0.93 0.01 . 1 . . . . 44 . . . 5819 2 8 . 1 1 12 12 VAL HG22 H 1 0.93 0.01 . 1 . . . . 44 . . . 5819 2 9 . 1 1 12 12 VAL HG23 H 1 0.93 0.01 . 1 . . . . 44 . . . 5819 2 10 . 1 1 12 12 VAL C C 13 174.8 0.1 . 1 . . . . 44 . . . 5819 2 11 . 1 1 12 12 VAL CA C 13 62.2 0.1 . 1 . . . . 44 . . . 5819 2 12 . 1 1 12 12 VAL CB C 13 32.5 0.1 . 1 . . . . 44 . . . 5819 2 13 . 1 1 12 12 VAL CG1 C 13 20.8 0.1 . 1 . . . . 44 . . . 5819 2 14 . 1 1 12 12 VAL CG2 C 13 20.8 0.1 . 1 . . . . 44 . . . 5819 2 15 . 1 1 12 12 VAL N N 15 119.7 0.1 . 1 . . . . 44 . . . 5819 2 16 . 1 1 13 13 ILE H H 1 7.97 0.1 . 1 . . . . 45 . . . 5819 2 17 . 1 1 13 13 ILE HG12 H 1 1.48 0.01 . 9 . . . . 45 . . . 5819 2 18 . 1 1 13 13 ILE HG13 H 1 1.12 0.01 . 9 . . . . 45 . . . 5819 2 19 . 1 1 13 13 ILE HG21 H 1 0.89 0.01 . 1 . . . . 45 . . . 5819 2 20 . 1 1 13 13 ILE HG22 H 1 0.89 0.01 . 1 . . . . 45 . . . 5819 2 21 . 1 1 13 13 ILE HG23 H 1 0.89 0.01 . 1 . . . . 45 . . . 5819 2 22 . 1 1 13 13 ILE HD11 H 1 0.85 0.01 . 1 . . . . 45 . . . 5819 2 23 . 1 1 13 13 ILE HD12 H 1 0.85 0.01 . 1 . . . . 45 . . . 5819 2 24 . 1 1 13 13 ILE HD13 H 1 0.85 0.01 . 1 . . . . 45 . . . 5819 2 25 . 1 1 13 13 ILE C C 13 174.8 0.1 . 1 . . . . 45 . . . 5819 2 26 . 1 1 13 13 ILE CA C 13 57.5 0.1 . 1 . . . . 45 . . . 5819 2 27 . 1 1 13 13 ILE CB C 13 40.5 0.1 . 1 . . . . 45 . . . 5819 2 28 . 1 1 13 13 ILE CG1 C 13 26.5 0.1 . 9 . . . . 45 . . . 5819 2 29 . 1 1 13 13 ILE CG2 C 13 16.9 0.1 . 1 . . . . 45 . . . 5819 2 30 . 1 1 13 13 ILE CD1 C 13 12.8 0.1 . 1 . . . . 45 . . . 5819 2 31 . 1 1 13 13 ILE N N 15 123.6 0.1 . 1 . . . . 45 . . . 5819 2 32 . 1 1 14 14 PRO HA H 1 4.70 0.01 . 1 . . . . 46 . . . 5819 2 33 . 1 1 14 14 PRO HB2 H 1 2.39 0.01 . 2 . . . . 46 . . . 5819 2 34 . 1 1 14 14 PRO HB3 H 1 2.12 0.01 . 2 . . . . 46 . . . 5819 2 35 . 1 1 14 14 PRO HG2 H 1 1.94 0.01 . 1 . . . . 46 . . . 5819 2 36 . 1 1 14 14 PRO HG3 H 1 1.94 0.01 . 1 . . . . 46 . . . 5819 2 37 . 1 1 14 14 PRO HD2 H 1 3.59 0.01 . 2 . . . . 46 . . . 5819 2 38 . 1 1 14 14 PRO HD3 H 1 3.54 0.01 . 2 . . . . 46 . . . 5819 2 39 . 1 1 14 14 PRO C C 13 175.7 0.1 . 1 . . . . 46 . . . 5819 2 40 . 1 1 14 14 PRO CA C 13 62.8 0.1 . 1 . . . . 46 . . . 5819 2 41 . 1 1 14 14 PRO CB C 13 34.2 0.1 . 1 . . . . 46 . . . 5819 2 42 . 1 1 14 14 PRO CG C 13 24.7 0.1 . 1 . . . . 46 . . . 5819 2 43 . 1 1 14 14 PRO CD C 13 49.9 0.1 . 1 . . . . 46 . . . 5819 2 44 . 1 1 15 15 ALA H H 1 8.61 0.01 . 1 . . . . 47 . . . 5819 2 45 . 1 1 15 15 ALA C C 13 178.4 0.1 . 1 . . . . 47 . . . 5819 2 46 . 1 1 15 15 ALA CA C 13 52.6 0.1 . 1 . . . . 47 . . . 5819 2 47 . 1 1 15 15 ALA CB C 13 19.1 0.1 . 1 . . . . 47 . . . 5819 2 48 . 1 1 15 15 ALA N N 15 124.1 0.1 . 1 . . . . 47 . . . 5819 2 stop_ save_