data_5119 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5119 _Entry.Title ; NMR Investigations of Subunit c of the ATP Synthase from Propionigenium modestum in Chloroform/methanol/water (4:4:1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-08-23 _Entry.Accession_date 2001-08-23 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ulrich Matthey . . . 5119 2 Daniel Braun . . . 5119 3 Peter Dimroth . . . 5119 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5119 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 5119 '15N chemical shifts' 88 5119 '1H chemical shifts' 590 5119 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 . . 2002-08-22 2001-08-23 original author . 5119 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4316 'The protein was meassured in dodecyl sulfate micelle system.' 5119 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5119 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21950387 _Citation.DOI . _Citation.PubMed_ID 11952796 _Citation.Full_citation . _Citation.Title ; NMR Investigations of Subunit c of the ATP Synthase from Propionigenium modestum in Chloroform/methanol/water (4:4:1) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 269 _Citation.Journal_issue 7 _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 1942 _Citation.Page_last 1946 _Citation.Year 2002 _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 Ulrich Matthey . . . 5119 1 2 Daniel Braun . . . 5119 1 3 Peter Dimroth . . . 5119 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ATP synthase' 5119 1 'NMR spectroscopy' 5119 1 'Propionigenium modestum' 5119 1 'stable isotope labeling' 5119 1 'subunit c' 5119 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5119 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10215857 _Citation.Full_citation ; Matthey U, Kaim G, Braun D, Wuthrich K, Dimroth P. NMR studies of subunit c of the ATP synthase from Propionigenium modestum in dodecylsulphate micelles. Eur J Biochem. 1999 Apr;261(2):459-67. ; _Citation.Title 'NMR studies of subunit c of the ATP synthase from Propionigenium modestum in dodecylsulphate micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European journal of biochemistry / FEBS' _Citation.Journal_volume 261 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-2956 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 459 _Citation.Page_last 467 _Citation.Year 1999 _Citation.Details ; The structure of the Na+, Li+ or H+-binding c subunit of the ATP synthase from Propionigenium modestum was studied by NMR. Subunit c in dodecylsulphate micelles consists of four alpha-helical segments, I-IV, that are connected by short linker peptides with non-regular secondary structures. We propose that helices I (V4-I26) and IV (I69-V85) are membrane-spanning structures, and that helices II and III and the intervening hydrophilic loop are located in the cytoplasm. The Na+-binding residues Q32, E65 and S66 are located in the I-->II and III-->IV helix connections, probably near the membrane surface on the cytoplasmic side. ; 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 U Matthey U. . . 5119 2 2 G Kaim G. . . 5119 2 3 D Braun D. . . 5119 2 4 K Wuthrich K. . . 5119 2 5 P Dimroth P. . . 5119 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5119 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10580496 _Citation.Full_citation ; Rastogi VK, Girvin ME. Structural changes linked to proton translocation by subunit c of the ATP synthase. Nature. 1999 Nov 18;402(6759):263-8. ; _Citation.Title 'Structural changes linked to proton translocation by subunit c of the ATP synthase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 402 _Citation.Journal_issue 6759 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0028-0836 _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 263 _Citation.Page_last 268 _Citation.Year 1999 _Citation.Details ; F1F0 ATP synthases use a transmembrane proton gradient to drive the synthesis of cellular ATP. The structure of the cytosolic F1 portion of the enzyme and the basic mechanism of ATP hydrolysis by F1 are now well established, but how proton translocation through the transmembrane F0 portion drives these catalytic changes is less clear. Here we describe the structural changes in the proton-translocating F0 subunit c that are induced by deprotonating the specific aspartic acid involved in proton transport. Conformational changes between the protonated and deprotonated forms of subunit c provide the structural basis for an explicit mechanism to explain coupling of proton translocation by F0 to the rotation of subunits within the core of F1. Rotation of these subunits within F1 causes the catalytic conformational changes in the active sites of F1 that result in ATP synthesis. ; 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 'V K' Rastogi V. K. . 5119 3 2 'M E' Girvin M. E. . 5119 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 5119 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9636021 _Citation.Full_citation ; Girvin ME, Rastogi VK, Abildgaard F, Markley JL, Fillingame RH. Solution structure of the transmembrane H+-transporting subunit c of the F1F0 ATP synthase. Biochemistry. 1998 Jun 23;37(25):8817-24. ; _Citation.Title 'Solution structure of the transmembrane H+-transporting subunit c of the F1F0 ATP synthase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 37 _Citation.Journal_issue 25 _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 8817 _Citation.Page_last 8824 _Citation.Year 1998 _Citation.Details ; Subunit c is the H+-translocating component of the F1F0 ATP synthase complex. H+ transport is coupled to conformational changes that ultimately lead to ATP synthesis by the enzyme. The properties of the monomeric subunit in a single-phase solution of chloroform-methanol-water (4:4:1) have been shown to mimic those of the protein in the native complex. Triple resonance NMR experiments were used to determine the complete structure of monomeric subunit c in this solvent mixture. The structure of the protein was defined by >2000 interproton distances, 64 (3)JN alpha, and 43 hydrogen-bonding NMR-derived restraints. The root mean squared deviation for the backbone atoms of the two transmembrane helices was 0.63 A. The protein folds as a hairpin of two antiparallel helical segments, connected by a short structured loop. The conserved Arg41-Gln42-Pro43 form the top of this loop. The essential H+-transporting Asp61 residue is located at a slight break in the middle of the C-terminal helix, just prior to Pro64. The C-terminal helix changes direction by 30 +/- 5 degrees at the conserved Pro64. In its protonated form, the Asp61 lies in a cavity created by the absence of side chains at Gly23 and Gly27 in the N-terminal helix. The shape and charge distribution of the molecular surface of the monomeric protein suggest a packing arrangement for the oligomeric protein in the F0 complex, with the front face of one monomer packing favorably against the back face of a second monomer. The packing suggests that the proton (cation) binding site lies between packed pairs of adjacent subunit c. ; 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 'M E' Girvin M. E. . 5119 4 2 'V K' Rastogi V. K. . 5119 4 3 F Abildgaard F. . . 5119 4 4 'J L' Markley J. L. . 5119 4 5 'R H' Fillingame R. H. . 5119 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_subunit_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_subunit_c _Assembly.Entry_ID 5119 _Assembly.ID 1 _Assembly.Name 'subunit c of ATP synthase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.6.1.37 _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 5119 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 'ATP synthase subunit c' 1 $ATP_subunit_c . . . 'molten globule' . . . . . 5119 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'subunit c' abbreviation 5119 1 'subunit c of ATP synthase' system 5119 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ion-binding subunit of the Na+-translocating F1F0 ATP synthase from Propionigenium modestum' 5119 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATP_subunit_c _Entity.Sf_category entity _Entity.Sf_framecode ATP_subunit_c _Entity.Entry_ID 5119 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ATP synthase subunit c' _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 ; MDMVLAKTVVLAASAVGAGA AMIAGIGPGVGQGYAAGKAV ESVARQPEAKGDIISTMVLG QAIAESTGIYSLVIALILLY ANPFVGLLG ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8371 _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 4316 . ATP_synthase_subunit_c_monomer . . . . . 100.00 89 100.00 100.00 5.27e-51 . . . . 5119 1 2 no EMBL CAA37840 . "ATPase subunit c [Propionigenium modestum]" . . . . . 100.00 89 100.00 100.00 5.27e-51 . . . . 5119 1 3 no EMBL CAA37912 . "unnamed protein product [Propionigenium modestum]" . . . . . 100.00 89 100.00 100.00 5.27e-51 . . . . 5119 1 4 no EMBL CAA41369 . "F0 subunit [Propionigenium modestum]" . . . . . 100.00 89 100.00 100.00 5.27e-51 . . . . 5119 1 5 no EMBL CAA46895 . "ATPase c subunit [Propionigenium modestum]" . . . . . 100.00 89 100.00 100.00 5.27e-51 . . . . 5119 1 6 no GB AAB22156 . "sodium dependent ATPase F1 subunit c [Propionigenium modestum, Peptide, 89 aa]" . . . . . 100.00 89 100.00 100.00 5.27e-51 . . . . 5119 1 7 no SP P21905 . "RecName: Full=ATP synthase subunit c, sodium ion specific; AltName: Full=ATP synthase F(0) sector subunit c; AltName: Full=F-ty" . . . . . 100.00 89 100.00 100.00 5.27e-51 . . . . 5119 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ATP synthase subunit c' common 5119 1 proteolipid variant 5119 1 'subunit c' abbreviation 5119 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5119 1 2 . ASP . 5119 1 3 . MET . 5119 1 4 . VAL . 5119 1 5 . LEU . 5119 1 6 . ALA . 5119 1 7 . LYS . 5119 1 8 . THR . 5119 1 9 . VAL . 5119 1 10 . VAL . 5119 1 11 . LEU . 5119 1 12 . ALA . 5119 1 13 . ALA . 5119 1 14 . SER . 5119 1 15 . ALA . 5119 1 16 . VAL . 5119 1 17 . GLY . 5119 1 18 . ALA . 5119 1 19 . GLY . 5119 1 20 . ALA . 5119 1 21 . ALA . 5119 1 22 . MET . 5119 1 23 . ILE . 5119 1 24 . ALA . 5119 1 25 . GLY . 5119 1 26 . ILE . 5119 1 27 . GLY . 5119 1 28 . PRO . 5119 1 29 . GLY . 5119 1 30 . VAL . 5119 1 31 . GLY . 5119 1 32 . GLN . 5119 1 33 . GLY . 5119 1 34 . TYR . 5119 1 35 . ALA . 5119 1 36 . ALA . 5119 1 37 . GLY . 5119 1 38 . LYS . 5119 1 39 . ALA . 5119 1 40 . VAL . 5119 1 41 . GLU . 5119 1 42 . SER . 5119 1 43 . VAL . 5119 1 44 . ALA . 5119 1 45 . ARG . 5119 1 46 . GLN . 5119 1 47 . PRO . 5119 1 48 . GLU . 5119 1 49 . ALA . 5119 1 50 . LYS . 5119 1 51 . GLY . 5119 1 52 . ASP . 5119 1 53 . ILE . 5119 1 54 . ILE . 5119 1 55 . SER . 5119 1 56 . THR . 5119 1 57 . MET . 5119 1 58 . VAL . 5119 1 59 . LEU . 5119 1 60 . GLY . 5119 1 61 . GLN . 5119 1 62 . ALA . 5119 1 63 . ILE . 5119 1 64 . ALA . 5119 1 65 . GLU . 5119 1 66 . SER . 5119 1 67 . THR . 5119 1 68 . GLY . 5119 1 69 . ILE . 5119 1 70 . TYR . 5119 1 71 . SER . 5119 1 72 . LEU . 5119 1 73 . VAL . 5119 1 74 . ILE . 5119 1 75 . ALA . 5119 1 76 . LEU . 5119 1 77 . ILE . 5119 1 78 . LEU . 5119 1 79 . LEU . 5119 1 80 . TYR . 5119 1 81 . ALA . 5119 1 82 . ASN . 5119 1 83 . PRO . 5119 1 84 . PHE . 5119 1 85 . VAL . 5119 1 86 . GLY . 5119 1 87 . LEU . 5119 1 88 . LEU . 5119 1 89 . GLY . 5119 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 5119 1 . ASP 2 2 5119 1 . MET 3 3 5119 1 . VAL 4 4 5119 1 . LEU 5 5 5119 1 . ALA 6 6 5119 1 . LYS 7 7 5119 1 . THR 8 8 5119 1 . VAL 9 9 5119 1 . VAL 10 10 5119 1 . LEU 11 11 5119 1 . ALA 12 12 5119 1 . ALA 13 13 5119 1 . SER 14 14 5119 1 . ALA 15 15 5119 1 . VAL 16 16 5119 1 . GLY 17 17 5119 1 . ALA 18 18 5119 1 . GLY 19 19 5119 1 . ALA 20 20 5119 1 . ALA 21 21 5119 1 . MET 22 22 5119 1 . ILE 23 23 5119 1 . ALA 24 24 5119 1 . GLY 25 25 5119 1 . ILE 26 26 5119 1 . GLY 27 27 5119 1 . PRO 28 28 5119 1 . GLY 29 29 5119 1 . VAL 30 30 5119 1 . GLY 31 31 5119 1 . GLN 32 32 5119 1 . GLY 33 33 5119 1 . TYR 34 34 5119 1 . ALA 35 35 5119 1 . ALA 36 36 5119 1 . GLY 37 37 5119 1 . LYS 38 38 5119 1 . ALA 39 39 5119 1 . VAL 40 40 5119 1 . GLU 41 41 5119 1 . SER 42 42 5119 1 . VAL 43 43 5119 1 . ALA 44 44 5119 1 . ARG 45 45 5119 1 . GLN 46 46 5119 1 . PRO 47 47 5119 1 . GLU 48 48 5119 1 . ALA 49 49 5119 1 . LYS 50 50 5119 1 . GLY 51 51 5119 1 . ASP 52 52 5119 1 . ILE 53 53 5119 1 . ILE 54 54 5119 1 . SER 55 55 5119 1 . THR 56 56 5119 1 . MET 57 57 5119 1 . VAL 58 58 5119 1 . LEU 59 59 5119 1 . GLY 60 60 5119 1 . GLN 61 61 5119 1 . ALA 62 62 5119 1 . ILE 63 63 5119 1 . ALA 64 64 5119 1 . GLU 65 65 5119 1 . SER 66 66 5119 1 . THR 67 67 5119 1 . GLY 68 68 5119 1 . ILE 69 69 5119 1 . TYR 70 70 5119 1 . SER 71 71 5119 1 . LEU 72 72 5119 1 . VAL 73 73 5119 1 . ILE 74 74 5119 1 . ALA 75 75 5119 1 . LEU 76 76 5119 1 . ILE 77 77 5119 1 . LEU 78 78 5119 1 . LEU 79 79 5119 1 . TYR 80 80 5119 1 . ALA 81 81 5119 1 . ASN 82 82 5119 1 . PRO 83 83 5119 1 . PHE 84 84 5119 1 . VAL 85 85 5119 1 . GLY 86 86 5119 1 . LEU 87 87 5119 1 . LEU 88 88 5119 1 . GLY 89 89 5119 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5119 _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 $ATP_subunit_c . 2333 . . 'Propionigenium modestum' 'Propionigenium modestum' . . Eubacteria . Propionigenium modestum . . . . . . . . . . . . . . . . . . 'German collection of microorganisms (DSM).' . . 5119 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 5119 _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 $ATP_subunit_c . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli PEF42 . . . . . . . . . . . . . . . DE3 . . . 'Overexpression in Escherichia coli PEF42(DE3).' . . 5119 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5119 _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 'ATP synthase subunit c' '[U-13C; U-15N]' . . 1 $ATP_subunit_c . . 2.0 . . mM . . . . 5119 1 2 TRIS/HCl . . . . . . . 25 . . mM . . . . 5119 1 3 chloroform . . . . . . . 44 . . % . . . . 5119 1 4 methanol . . . . . . . 44 . . % . . . . 5119 1 5 water . . . . . . . 11 . . % . . . . 5119 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition _Sample_condition_list.Entry_ID 5119 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 0.2 n/a 5119 1 temperature 300 1 K 5119 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5119 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 5119 _Software.ID 2 _Software.Name PROSA _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5119 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5119 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5119 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5119 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 5119 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 5119 1 3 NMR_spectrometer_3 Bruker DRX . 750 . . . 5119 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 5119 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 2 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 3 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 4 '2D [1H, 1H]-NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 5 '3D 15N-res. [1H, 1H]-TOCSY (60 ms)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 6 '3D 15N-res. [1H, 1H]-NOESY (60 ms)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 7 '3D 13C-res. HCCH-TOCSY (21 ms)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 8 '3D 13C-res. [1H, 1H]-NOESY (60 ms)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 1 9 '3D 13C-res. [1H, 1H]-NOESY (150 ms)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5119 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 5119 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D [1H, 1H]-NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 15N-res. [1H, 1H]-TOCSY (60 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 15N-res. [1H, 1H]-NOESY (60 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 13C-res. HCCH-TOCSY (21 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 13C-res. [1H, 1H]-NOESY (60 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5119 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 13C-res. [1H, 1H]-NOESY (150 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5119 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5119 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 5119 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5119 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_cs_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs_set_1 _Assigned_chem_shift_list.Entry_ID 5119 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5119 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP CA C 13 56.1 0.1 . 1 . . . . . . . . 5119 1 2 . 1 1 2 2 ASP HA H 1 4.28 0.02 . 1 . . . . . . . . 5119 1 3 . 1 1 2 2 ASP CB C 13 39.4 0.1 . 1 . . . . . . . . 5119 1 4 . 1 1 2 2 ASP HB2 H 1 2.67 0.02 . 2 . . . . . . . . 5119 1 5 . 1 1 2 2 ASP HB3 H 1 2.75 0.02 . 2 . . . . . . . . 5119 1 6 . 1 1 3 3 MET N N 15 120.9 0.1 . 1 . . . . . . . . 5119 1 7 . 1 1 3 3 MET H H 1 8.73 0.02 . 1 . . . . . . . . 5119 1 8 . 1 1 3 3 MET CA C 13 57.5 0.1 . 1 . . . . . . . . 5119 1 9 . 1 1 3 3 MET HA H 1 4.33 0.02 . 1 . . . . . . . . 5119 1 10 . 1 1 3 3 MET CB C 13 32.6 0.1 . 1 . . . . . . . . 5119 1 11 . 1 1 3 3 MET HB2 H 1 2.12 0.02 . 2 . . . . . . . . 5119 1 12 . 1 1 3 3 MET HB3 H 1 2.11 0.02 . 2 . . . . . . . . 5119 1 13 . 1 1 3 3 MET CG C 13 32.6 0.1 . 1 . . . . . . . . 5119 1 14 . 1 1 3 3 MET HG2 H 1 2.62 0.02 . 2 . . . . . . . . 5119 1 15 . 1 1 3 3 MET HG3 H 1 2.71 0.02 . 2 . . . . . . . . 5119 1 16 . 1 1 3 3 MET HE1 H 1 2.12 0.02 . 1 . . . . . . . . 5119 1 17 . 1 1 3 3 MET HE2 H 1 2.12 0.02 . 1 . . . . . . . . 5119 1 18 . 1 1 3 3 MET HE3 H 1 2.12 0.02 . 1 . . . . . . . . 5119 1 19 . 1 1 3 3 MET CE C 13 17.2 0.1 . 1 . . . . . . . . 5119 1 20 . 1 1 4 4 VAL N N 15 120.1 0.1 . 1 . . . . . . . . 5119 1 21 . 1 1 4 4 VAL H H 1 8.13 0.02 . 1 . . . . . . . . 5119 1 22 . 1 1 4 4 VAL CA C 13 66.8 0.1 . 1 . . . . . . . . 5119 1 23 . 1 1 4 4 VAL HA H 1 3.65 0.02 . 1 . . . . . . . . 5119 1 24 . 1 1 4 4 VAL CB C 13 31.2 0.1 . 1 . . . . . . . . 5119 1 25 . 1 1 4 4 VAL HB H 1 2.35 0.02 . 1 . . . . . . . . 5119 1 26 . 1 1 4 4 VAL HG11 H 1 1.06 0.02 . 2 . . . . . . . . 5119 1 27 . 1 1 4 4 VAL HG12 H 1 1.06 0.02 . 2 . . . . . . . . 5119 1 28 . 1 1 4 4 VAL HG13 H 1 1.06 0.02 . 2 . . . . . . . . 5119 1 29 . 1 1 4 4 VAL HG21 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 30 . 1 1 4 4 VAL HG22 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 31 . 1 1 4 4 VAL HG23 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 32 . 1 1 4 4 VAL CG1 C 13 22.8 0.1 . 1 . . . . . . . . 5119 1 33 . 1 1 4 4 VAL CG2 C 13 21.4 0.1 . 1 . . . . . . . . 5119 1 34 . 1 1 5 5 LEU N N 15 123.7 0.1 . 1 . . . . . . . . 5119 1 35 . 1 1 5 5 LEU H H 1 8.51 0.02 . 1 . . . . . . . . 5119 1 36 . 1 1 5 5 LEU CA C 13 58.2 0.1 . 1 . . . . . . . . 5119 1 37 . 1 1 5 5 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . 5119 1 38 . 1 1 5 5 LEU CB C 13 41.3 0.1 . 1 . . . . . . . . 5119 1 39 . 1 1 5 5 LEU HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5119 1 40 . 1 1 5 5 LEU HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5119 1 41 . 1 1 5 5 LEU CG C 13 27.2 0.1 . 1 . . . . . . . . 5119 1 42 . 1 1 5 5 LEU HG H 1 1.70 0.02 . 1 . . . . . . . . 5119 1 43 . 1 1 5 5 LEU HD11 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 44 . 1 1 5 5 LEU HD12 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 45 . 1 1 5 5 LEU HD13 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 46 . 1 1 5 5 LEU HD21 H 1 0.96 0.02 . 2 . . . . . . . . 5119 1 47 . 1 1 5 5 LEU HD22 H 1 0.96 0.02 . 2 . . . . . . . . 5119 1 48 . 1 1 5 5 LEU HD23 H 1 0.96 0.02 . 2 . . . . . . . . 5119 1 49 . 1 1 5 5 LEU CD1 C 13 24.0 0.1 . 1 . . . . . . . . 5119 1 50 . 1 1 5 5 LEU CD2 C 13 24.7 0.1 . 1 . . . . . . . . 5119 1 51 . 1 1 6 6 ALA N N 15 119.2 0.1 . 1 . . . . . . . . 5119 1 52 . 1 1 6 6 ALA H H 1 8.24 0.02 . 1 . . . . . . . . 5119 1 53 . 1 1 6 6 ALA CA C 13 55.6 0.1 . 1 . . . . . . . . 5119 1 54 . 1 1 6 6 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 5119 1 55 . 1 1 6 6 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 5119 1 56 . 1 1 6 6 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 5119 1 57 . 1 1 6 6 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 5119 1 58 . 1 1 6 6 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 5119 1 59 . 1 1 7 7 LYS N N 15 114.7 0.1 . 1 . . . . . . . . 5119 1 60 . 1 1 7 7 LYS H H 1 7.98 0.02 . 1 . . . . . . . . 5119 1 61 . 1 1 7 7 LYS CA C 13 59.8 0.1 . 1 . . . . . . . . 5119 1 62 . 1 1 7 7 LYS HA H 1 3.91 0.02 . 1 . . . . . . . . 5119 1 63 . 1 1 7 7 LYS CB C 13 32.6 0.1 . 1 . . . . . . . . 5119 1 64 . 1 1 7 7 LYS HB2 H 1 2.02 0.02 . 2 . . . . . . . . 5119 1 65 . 1 1 7 7 LYS HB3 H 1 1.94 0.02 . 2 . . . . . . . . 5119 1 66 . 1 1 7 7 LYS CG C 13 26.1 0.1 . 1 . . . . . . . . 5119 1 67 . 1 1 7 7 LYS HG2 H 1 1.50 0.02 . 2 . . . . . . . . 5119 1 68 . 1 1 7 7 LYS HG3 H 1 1.74 0.02 . 2 . . . . . . . . 5119 1 69 . 1 1 7 7 LYS CD C 13 30.0 0.1 . 1 . . . . . . . . 5119 1 70 . 1 1 7 7 LYS HD2 H 1 1.71 0.02 . 2 . . . . . . . . 5119 1 71 . 1 1 7 7 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 5119 1 72 . 1 1 7 7 LYS HE2 H 1 2.92 0.02 . 2 . . . . . . . . 5119 1 73 . 1 1 8 8 THR N N 15 114.7 0.1 . 1 . . . . . . . . 5119 1 74 . 1 1 8 8 THR H H 1 7.96 0.02 . 1 . . . . . . . . 5119 1 75 . 1 1 8 8 THR CA C 13 67.5 0.1 . 1 . . . . . . . . 5119 1 76 . 1 1 8 8 THR HA H 1 3.85 0.02 . 1 . . . . . . . . 5119 1 77 . 1 1 8 8 THR CB C 13 68.5 0.1 . 1 . . . . . . . . 5119 1 78 . 1 1 8 8 THR HB H 1 4.47 0.02 . 1 . . . . . . . . 5119 1 79 . 1 1 8 8 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 5119 1 80 . 1 1 8 8 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 5119 1 81 . 1 1 8 8 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 5119 1 82 . 1 1 8 8 THR CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 83 . 1 1 9 9 VAL N N 15 120.8 0.1 . 1 . . . . . . . . 5119 1 84 . 1 1 9 9 VAL H H 1 8.18 0.02 . 1 . . . . . . . . 5119 1 85 . 1 1 9 9 VAL CA C 13 67.1 0.1 . 1 . . . . . . . . 5119 1 86 . 1 1 9 9 VAL HA H 1 3.65 0.02 . 1 . . . . . . . . 5119 1 87 . 1 1 9 9 VAL CB C 13 31.5 0.1 . 1 . . . . . . . . 5119 1 88 . 1 1 9 9 VAL HB H 1 2.27 0.02 . 1 . . . . . . . . 5119 1 89 . 1 1 9 9 VAL HG11 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 90 . 1 1 9 9 VAL HG12 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 91 . 1 1 9 9 VAL HG13 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 92 . 1 1 9 9 VAL HG21 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 93 . 1 1 9 9 VAL HG22 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 94 . 1 1 9 9 VAL HG23 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 95 . 1 1 9 9 VAL CG1 C 13 23.0 0.1 . 1 . . . . . . . . 5119 1 96 . 1 1 9 9 VAL CG2 C 13 21.4 0.1 . 1 . . . . . . . . 5119 1 97 . 1 1 10 10 VAL N N 15 118.4 0.1 . 1 . . . . . . . . 5119 1 98 . 1 1 10 10 VAL H H 1 7.92 0.02 . 1 . . . . . . . . 5119 1 99 . 1 1 10 10 VAL CA C 13 66.8 0.1 . 1 . . . . . . . . 5119 1 100 . 1 1 10 10 VAL HA H 1 3.66 0.02 . 1 . . . . . . . . 5119 1 101 . 1 1 10 10 VAL CB C 13 31.5 0.1 . 1 . . . . . . . . 5119 1 102 . 1 1 10 10 VAL HB H 1 2.19 0.02 . 1 . . . . . . . . 5119 1 103 . 1 1 10 10 VAL HG11 H 1 1.14 0.02 . 2 . . . . . . . . 5119 1 104 . 1 1 10 10 VAL HG12 H 1 1.14 0.02 . 2 . . . . . . . . 5119 1 105 . 1 1 10 10 VAL HG13 H 1 1.14 0.02 . 2 . . . . . . . . 5119 1 106 . 1 1 10 10 VAL HG21 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 107 . 1 1 10 10 VAL HG22 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 108 . 1 1 10 10 VAL HG23 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 109 . 1 1 10 10 VAL CG1 C 13 23.2 0.1 . 1 . . . . . . . . 5119 1 110 . 1 1 10 10 VAL CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 111 . 1 1 11 11 LEU N N 15 122.2 0.1 . 1 . . . . . . . . 5119 1 112 . 1 1 11 11 LEU H H 1 8.33 0.02 . 1 . . . . . . . . 5119 1 113 . 1 1 11 11 LEU CA C 13 58.4 0.1 . 1 . . . . . . . . 5119 1 114 . 1 1 11 11 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 5119 1 115 . 1 1 11 11 LEU CB C 13 41.5 0.1 . 1 . . . . . . . . 5119 1 116 . 1 1 11 11 LEU HB2 H 1 1.91 0.02 . 2 . . . . . . . . 5119 1 117 . 1 1 11 11 LEU HB3 H 1 1.75 0.02 . 2 . . . . . . . . 5119 1 118 . 1 1 11 11 LEU CG C 13 27.2 0.1 . 1 . . . . . . . . 5119 1 119 . 1 1 11 11 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 5119 1 120 . 1 1 11 11 LEU HD11 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 121 . 1 1 11 11 LEU HD12 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 122 . 1 1 11 11 LEU HD13 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 123 . 1 1 11 11 LEU HD21 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 124 . 1 1 11 11 LEU HD22 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 125 . 1 1 11 11 LEU HD23 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 126 . 1 1 11 11 LEU CD1 C 13 24.2 0.1 . 1 . . . . . . . . 5119 1 127 . 1 1 11 11 LEU CD2 C 13 24.9 0.1 . 1 . . . . . . . . 5119 1 128 . 1 1 12 12 ALA N N 15 121.7 0.1 . 1 . . . . . . . . 5119 1 129 . 1 1 12 12 ALA H H 1 8.53 0.02 . 1 . . . . . . . . 5119 1 130 . 1 1 12 12 ALA CA C 13 55.6 0.1 . 1 . . . . . . . . 5119 1 131 . 1 1 12 12 ALA HA H 1 4.11 0.02 . 1 . . . . . . . . 5119 1 132 . 1 1 12 12 ALA HB1 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 133 . 1 1 12 12 ALA HB2 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 134 . 1 1 12 12 ALA HB3 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 135 . 1 1 12 12 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5119 1 136 . 1 1 13 13 ALA N N 15 118.7 0.1 . 1 . . . . . . . . 5119 1 137 . 1 1 13 13 ALA H H 1 8.77 0.02 . 1 . . . . . . . . 5119 1 138 . 1 1 13 13 ALA CA C 13 55.1 0.1 . 1 . . . . . . . . 5119 1 139 . 1 1 13 13 ALA HA H 1 4.08 0.02 . 1 . . . . . . . . 5119 1 140 . 1 1 13 13 ALA HB1 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 141 . 1 1 13 13 ALA HB2 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 142 . 1 1 13 13 ALA HB3 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 143 . 1 1 13 13 ALA CB C 13 18.3 0.1 . 1 . . . . . . . . 5119 1 144 . 1 1 14 14 SER N N 15 114.1 0.1 . 1 . . . . . . . . 5119 1 145 . 1 1 14 14 SER H H 1 8.30 0.02 . 1 . . . . . . . . 5119 1 146 . 1 1 14 14 SER CA C 13 62.4 0.1 . 1 . . . . . . . . 5119 1 147 . 1 1 14 14 SER HA H 1 4.27 0.02 . 1 . . . . . . . . 5119 1 148 . 1 1 14 14 SER CB C 13 63.1 0.1 . 1 . . . . . . . . 5119 1 149 . 1 1 14 14 SER HB2 H 1 3.97 0.02 . 2 . . . . . . . . 5119 1 150 . 1 1 15 15 ALA N N 15 125.2 0.1 . 1 . . . . . . . . 5119 1 151 . 1 1 15 15 ALA H H 1 8.21 0.02 . 1 . . . . . . . . 5119 1 152 . 1 1 15 15 ALA CA C 13 55.4 0.1 . 1 . . . . . . . . 5119 1 153 . 1 1 15 15 ALA HA H 1 4.20 0.02 . 1 . . . . . . . . 5119 1 154 . 1 1 15 15 ALA HB1 H 1 1.62 0.02 . 1 . . . . . . . . 5119 1 155 . 1 1 15 15 ALA HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5119 1 156 . 1 1 15 15 ALA HB3 H 1 1.62 0.02 . 1 . . . . . . . . 5119 1 157 . 1 1 15 15 ALA CB C 13 18.3 0.1 . 1 . . . . . . . . 5119 1 158 . 1 1 16 16 VAL N N 15 118.3 0.1 . 1 . . . . . . . . 5119 1 159 . 1 1 16 16 VAL H H 1 8.27 0.02 . 1 . . . . . . . . 5119 1 160 . 1 1 16 16 VAL CA C 13 66.6 0.1 . 1 . . . . . . . . 5119 1 161 . 1 1 16 16 VAL HA H 1 3.76 0.02 . 1 . . . . . . . . 5119 1 162 . 1 1 16 16 VAL CB C 13 31.5 0.1 . 1 . . . . . . . . 5119 1 163 . 1 1 16 16 VAL HB H 1 2.23 0.02 . 1 . . . . . . . . 5119 1 164 . 1 1 16 16 VAL HG11 H 1 1.15 0.02 . 2 . . . . . . . . 5119 1 165 . 1 1 16 16 VAL HG12 H 1 1.15 0.02 . 2 . . . . . . . . 5119 1 166 . 1 1 16 16 VAL HG13 H 1 1.15 0.02 . 2 . . . . . . . . 5119 1 167 . 1 1 16 16 VAL HG21 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 168 . 1 1 16 16 VAL HG22 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 169 . 1 1 16 16 VAL HG23 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 170 . 1 1 16 16 VAL CG1 C 13 23.0 0.1 . 1 . . . . . . . . 5119 1 171 . 1 1 16 16 VAL CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 172 . 1 1 17 17 GLY N N 15 106.3 0.1 . 1 . . . . . . . . 5119 1 173 . 1 1 17 17 GLY H H 1 8.42 0.02 . 1 . . . . . . . . 5119 1 174 . 1 1 17 17 GLY CA C 13 47.6 0.1 . 1 . . . . . . . . 5119 1 175 . 1 1 17 17 GLY HA2 H 1 3.84 0.02 . 2 . . . . . . . . 5119 1 176 . 1 1 18 18 ALA N N 15 123.3 0.1 . 1 . . . . . . . . 5119 1 177 . 1 1 18 18 ALA H H 1 8.42 0.02 . 1 . . . . . . . . 5119 1 178 . 1 1 18 18 ALA CA C 13 55.1 0.1 . 1 . . . . . . . . 5119 1 179 . 1 1 18 18 ALA HA H 1 4.18 0.02 . 1 . . . . . . . . 5119 1 180 . 1 1 18 18 ALA HB1 H 1 1.57 0.02 . 1 . . . . . . . . 5119 1 181 . 1 1 18 18 ALA HB2 H 1 1.57 0.02 . 1 . . . . . . . . 5119 1 182 . 1 1 18 18 ALA HB3 H 1 1.57 0.02 . 1 . . . . . . . . 5119 1 183 . 1 1 18 18 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5119 1 184 . 1 1 19 19 GLY N N 15 105.0 0.1 . 1 . . . . . . . . 5119 1 185 . 1 1 19 19 GLY H H 1 8.34 0.02 . 1 . . . . . . . . 5119 1 186 . 1 1 19 19 GLY CA C 13 47.6 0.1 . 1 . . . . . . . . 5119 1 187 . 1 1 19 19 GLY HA2 H 1 3.86 0.02 . 2 . . . . . . . . 5119 1 188 . 1 1 20 20 ALA N N 15 123.1 0.1 . 1 . . . . . . . . 5119 1 189 . 1 1 20 20 ALA H H 1 8.48 0.02 . 1 . . . . . . . . 5119 1 190 . 1 1 20 20 ALA CA C 13 55.1 0.1 . 1 . . . . . . . . 5119 1 191 . 1 1 20 20 ALA HA H 1 4.09 0.02 . 1 . . . . . . . . 5119 1 192 . 1 1 20 20 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 193 . 1 1 20 20 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 194 . 1 1 20 20 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 195 . 1 1 20 20 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5119 1 196 . 1 1 21 21 ALA N N 15 119.0 0.1 . 1 . . . . . . . . 5119 1 197 . 1 1 21 21 ALA H H 1 8.11 0.02 . 1 . . . . . . . . 5119 1 198 . 1 1 21 21 ALA CA C 13 54.9 0.1 . 1 . . . . . . . . 5119 1 199 . 1 1 21 21 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 5119 1 200 . 1 1 21 21 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 201 . 1 1 21 21 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 202 . 1 1 21 21 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 203 . 1 1 21 21 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5119 1 204 . 1 1 22 22 MET N N 15 116.8 0.1 . 1 . . . . . . . . 5119 1 205 . 1 1 22 22 MET H H 1 8.10 0.02 . 1 . . . . . . . . 5119 1 206 . 1 1 22 22 MET CA C 13 58.9 0.1 . 1 . . . . . . . . 5119 1 207 . 1 1 22 22 MET HA H 1 4.19 0.02 . 1 . . . . . . . . 5119 1 208 . 1 1 22 22 MET CB C 13 32.6 0.1 . 1 . . . . . . . . 5119 1 209 . 1 1 22 22 MET HB2 H 1 2.38 0.02 . 2 . . . . . . . . 5119 1 210 . 1 1 22 22 MET HB3 H 1 2.22 0.02 . 2 . . . . . . . . 5119 1 211 . 1 1 22 22 MET CG C 13 32.9 0.1 . 1 . . . . . . . . 5119 1 212 . 1 1 22 22 MET HG2 H 1 2.79 0.02 . 2 . . . . . . . . 5119 1 213 . 1 1 22 22 MET HG3 H 1 2.60 0.02 . 2 . . . . . . . . 5119 1 214 . 1 1 22 22 MET HE1 H 1 2.11 0.02 . 1 . . . . . . . . 5119 1 215 . 1 1 22 22 MET HE2 H 1 2.11 0.02 . 1 . . . . . . . . 5119 1 216 . 1 1 22 22 MET HE3 H 1 2.11 0.02 . 1 . . . . . . . . 5119 1 217 . 1 1 22 22 MET CE C 13 17.4 0.1 . 1 . . . . . . . . 5119 1 218 . 1 1 23 23 ILE N N 15 118.3 0.1 . 1 . . . . . . . . 5119 1 219 . 1 1 23 23 ILE H H 1 8.09 0.02 . 1 . . . . . . . . 5119 1 220 . 1 1 23 23 ILE CA C 13 64.3 0.1 . 1 . . . . . . . . 5119 1 221 . 1 1 23 23 ILE HA H 1 3.79 0.02 . 1 . . . . . . . . 5119 1 222 . 1 1 23 23 ILE CB C 13 37.5 0.1 . 1 . . . . . . . . 5119 1 223 . 1 1 23 23 ILE HB H 1 2.01 0.02 . 1 . . . . . . . . 5119 1 224 . 1 1 23 23 ILE HG21 H 1 0.99 0.02 . 1 . . . . . . . . 5119 1 225 . 1 1 23 23 ILE HG22 H 1 0.99 0.02 . 1 . . . . . . . . 5119 1 226 . 1 1 23 23 ILE HG23 H 1 0.99 0.02 . 1 . . . . . . . . 5119 1 227 . 1 1 23 23 ILE CG2 C 13 17.6 0.1 . 1 . . . . . . . . 5119 1 228 . 1 1 23 23 ILE CG1 C 13 29.1 0.1 . 1 . . . . . . . . 5119 1 229 . 1 1 23 23 ILE HG12 H 1 1.27 0.02 . 2 . . . . . . . . 5119 1 230 . 1 1 23 23 ILE HG13 H 1 1.77 0.02 . 2 . . . . . . . . 5119 1 231 . 1 1 23 23 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5119 1 232 . 1 1 23 23 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5119 1 233 . 1 1 23 23 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5119 1 234 . 1 1 23 23 ILE CD1 C 13 13.2 0.1 . 1 . . . . . . . . 5119 1 235 . 1 1 24 24 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 5119 1 236 . 1 1 24 24 ALA H H 1 8.18 0.02 . 1 . . . . . . . . 5119 1 237 . 1 1 24 24 ALA CA C 13 54.2 0.1 . 1 . . . . . . . . 5119 1 238 . 1 1 24 24 ALA HA H 1 4.16 0.02 . 1 . . . . . . . . 5119 1 239 . 1 1 24 24 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 5119 1 240 . 1 1 24 24 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5119 1 241 . 1 1 24 24 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5119 1 242 . 1 1 24 24 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 5119 1 243 . 1 1 25 25 GLY N N 15 102.2 0.1 . 1 . . . . . . . . 5119 1 244 . 1 1 25 25 GLY H H 1 7.94 0.02 . 1 . . . . . . . . 5119 1 245 . 1 1 25 25 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 5119 1 246 . 1 1 25 25 GLY HA2 H 1 4.06 0.02 . 2 . . . . . . . . 5119 1 247 . 1 1 25 25 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . 5119 1 248 . 1 1 26 26 ILE N N 15 117.8 0.1 . 1 . . . . . . . . 5119 1 249 . 1 1 26 26 ILE H H 1 7.92 0.02 . 1 . . . . . . . . 5119 1 250 . 1 1 26 26 ILE CA C 13 62.6 0.1 . 1 . . . . . . . . 5119 1 251 . 1 1 26 26 ILE HA H 1 4.20 0.02 . 1 . . . . . . . . 5119 1 252 . 1 1 26 26 ILE CB C 13 38.5 0.1 . 1 . . . . . . . . 5119 1 253 . 1 1 26 26 ILE HB H 1 2.05 0.02 . 1 . . . . . . . . 5119 1 254 . 1 1 26 26 ILE HG21 H 1 0.99 0.02 . 1 . . . . . . . . 5119 1 255 . 1 1 26 26 ILE HG22 H 1 0.99 0.02 . 1 . . . . . . . . 5119 1 256 . 1 1 26 26 ILE HG23 H 1 0.99 0.02 . 1 . . . . . . . . 5119 1 257 . 1 1 26 26 ILE CG2 C 13 17.6 0.1 . 1 . . . . . . . . 5119 1 258 . 1 1 26 26 ILE CG1 C 13 27.9 0.1 . 1 . . . . . . . . 5119 1 259 . 1 1 26 26 ILE HG12 H 1 1.69 0.02 . 2 . . . . . . . . 5119 1 260 . 1 1 26 26 ILE HG13 H 1 1.33 0.02 . 2 . . . . . . . . 5119 1 261 . 1 1 26 26 ILE HD11 H 1 0.92 0.02 . 1 . . . . . . . . 5119 1 262 . 1 1 26 26 ILE HD12 H 1 0.92 0.02 . 1 . . . . . . . . 5119 1 263 . 1 1 26 26 ILE HD13 H 1 0.92 0.02 . 1 . . . . . . . . 5119 1 264 . 1 1 26 26 ILE CD1 C 13 13.6 0.1 . 1 . . . . . . . . 5119 1 265 . 1 1 27 27 GLY N N 15 107.3 0.1 . 1 . . . . . . . . 5119 1 266 . 1 1 27 27 GLY H H 1 8.18 0.02 . 1 . . . . . . . . 5119 1 267 . 1 1 27 27 GLY CA C 13 47.4 0.1 . 1 . . . . . . . . 5119 1 268 . 1 1 27 27 GLY HA2 H 1 4.10 0.02 . 2 . . . . . . . . 5119 1 269 . 1 1 27 27 GLY HA3 H 1 3.97 0.02 . 2 . . . . . . . . 5119 1 270 . 1 1 28 28 PRO CD C 13 50.4 0.1 . 1 . . . . . . . . 5119 1 271 . 1 1 28 28 PRO CA C 13 64.7 0.1 . 1 . . . . . . . . 5119 1 272 . 1 1 28 28 PRO HA H 1 4.36 0.02 . 1 . . . . . . . . 5119 1 273 . 1 1 28 28 PRO CB C 13 31.7 0.1 . 1 . . . . . . . . 5119 1 274 . 1 1 28 28 PRO HB2 H 1 2.34 0.02 . 2 . . . . . . . . 5119 1 275 . 1 1 28 28 PRO HB3 H 1 1.97 0.02 . 2 . . . . . . . . 5119 1 276 . 1 1 28 28 PRO CG C 13 27.9 0.1 . 1 . . . . . . . . 5119 1 277 . 1 1 28 28 PRO HG2 H 1 1.99 0.02 . 2 . . . . . . . . 5119 1 278 . 1 1 28 28 PRO HG3 H 1 2.22 0.02 . 2 . . . . . . . . 5119 1 279 . 1 1 28 28 PRO HD2 H 1 3.72 0.02 . 2 . . . . . . . . 5119 1 280 . 1 1 29 29 GLY N N 15 105.8 0.1 . 1 . . . . . . . . 5119 1 281 . 1 1 29 29 GLY H H 1 8.20 0.02 . 1 . . . . . . . . 5119 1 282 . 1 1 29 29 GLY CA C 13 46.7 0.1 . 1 . . . . . . . . 5119 1 283 . 1 1 29 29 GLY HA2 H 1 3.94 0.02 . 2 . . . . . . . . 5119 1 284 . 1 1 30 30 VAL N N 15 121.1 0.1 . 1 . . . . . . . . 5119 1 285 . 1 1 30 30 VAL H H 1 8.22 0.02 . 1 . . . . . . . . 5119 1 286 . 1 1 30 30 VAL CA C 13 65.7 0.1 . 1 . . . . . . . . 5119 1 287 . 1 1 30 30 VAL HA H 1 3.89 0.02 . 1 . . . . . . . . 5119 1 288 . 1 1 30 30 VAL CB C 13 31.7 0.1 . 1 . . . . . . . . 5119 1 289 . 1 1 30 30 VAL HB H 1 2.25 0.02 . 1 . . . . . . . . 5119 1 290 . 1 1 30 30 VAL HG11 H 1 1.10 0.02 . 2 . . . . . . . . 5119 1 291 . 1 1 30 30 VAL HG12 H 1 1.10 0.02 . 2 . . . . . . . . 5119 1 292 . 1 1 30 30 VAL HG13 H 1 1.10 0.02 . 2 . . . . . . . . 5119 1 293 . 1 1 30 30 VAL HG21 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 294 . 1 1 30 30 VAL HG22 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 295 . 1 1 30 30 VAL HG23 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 296 . 1 1 30 30 VAL CG1 C 13 22.3 0.1 . 1 . . . . . . . . 5119 1 297 . 1 1 30 30 VAL CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 298 . 1 1 31 31 GLY N N 15 106.9 0.1 . 1 . . . . . . . . 5119 1 299 . 1 1 31 31 GLY H H 1 8.55 0.02 . 1 . . . . . . . . 5119 1 300 . 1 1 31 31 GLY CA C 13 47.4 0.1 . 1 . . . . . . . . 5119 1 301 . 1 1 31 31 GLY HA2 H 1 3.90 0.02 . 2 . . . . . . . . 5119 1 302 . 1 1 32 32 GLN N N 15 120.0 0.1 . 1 . . . . . . . . 5119 1 303 . 1 1 32 32 GLN H H 1 8.31 0.02 . 1 . . . . . . . . 5119 1 304 . 1 1 32 32 GLN CA C 13 58.9 0.1 . 1 . . . . . . . . 5119 1 305 . 1 1 32 32 GLN HA H 1 4.17 0.02 . 1 . . . . . . . . 5119 1 306 . 1 1 32 32 GLN CB C 13 28.6 0.1 . 1 . . . . . . . . 5119 1 307 . 1 1 32 32 GLN HB2 H 1 2.27 0.02 . 2 . . . . . . . . 5119 1 308 . 1 1 32 32 GLN HB3 H 1 2.22 0.02 . 2 . . . . . . . . 5119 1 309 . 1 1 32 32 GLN CG C 13 34.5 0.1 . 1 . . . . . . . . 5119 1 310 . 1 1 32 32 GLN HG2 H 1 2.50 0.02 . 2 . . . . . . . . 5119 1 311 . 1 1 32 32 GLN HG3 H 1 2.43 0.02 . 2 . . . . . . . . 5119 1 312 . 1 1 32 32 GLN NE2 N 15 107.5 0.1 . 1 . . . . . . . . 5119 1 313 . 1 1 32 32 GLN HE21 H 1 7.27 0.02 . 2 . . . . . . . . 5119 1 314 . 1 1 32 32 GLN HE22 H 1 6.51 0.02 . 2 . . . . . . . . 5119 1 315 . 1 1 33 33 GLY N N 15 106.7 0.1 . 1 . . . . . . . . 5119 1 316 . 1 1 33 33 GLY H H 1 8.33 0.02 . 1 . . . . . . . . 5119 1 317 . 1 1 33 33 GLY CA C 13 47.4 0.1 . 1 . . . . . . . . 5119 1 318 . 1 1 33 33 GLY HA2 H 1 3.88 0.02 . 2 . . . . . . . . 5119 1 319 . 1 1 34 34 TYR N N 15 122.3 0.1 . 1 . . . . . . . . 5119 1 320 . 1 1 34 34 TYR H H 1 8.43 0.02 . 1 . . . . . . . . 5119 1 321 . 1 1 34 34 TYR CA C 13 61.5 0.1 . 1 . . . . . . . . 5119 1 322 . 1 1 34 34 TYR HA H 1 4.24 0.02 . 1 . . . . . . . . 5119 1 323 . 1 1 34 34 TYR CB C 13 38.5 0.1 . 1 . . . . . . . . 5119 1 324 . 1 1 34 34 TYR HB2 H 1 3.16 0.02 . 2 . . . . . . . . 5119 1 325 . 1 1 34 34 TYR HB3 H 1 3.18 0.02 . 2 . . . . . . . . 5119 1 326 . 1 1 34 34 TYR HD1 H 1 7.07 0.02 . 1 . . . . . . . . 5119 1 327 . 1 1 34 34 TYR HD2 H 1 7.07 0.02 . 1 . . . . . . . . 5119 1 328 . 1 1 34 34 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5119 1 329 . 1 1 34 34 TYR HE2 H 1 6.74 0.02 . 1 . . . . . . . . 5119 1 330 . 1 1 35 35 ALA N N 15 120.6 0.1 . 1 . . . . . . . . 5119 1 331 . 1 1 35 35 ALA H H 1 8.27 0.02 . 1 . . . . . . . . 5119 1 332 . 1 1 35 35 ALA CA C 13 55.4 0.1 . 1 . . . . . . . . 5119 1 333 . 1 1 35 35 ALA HA H 1 3.92 0.02 . 1 . . . . . . . . 5119 1 334 . 1 1 35 35 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 335 . 1 1 35 35 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 336 . 1 1 35 35 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 5119 1 337 . 1 1 35 35 ALA CB C 13 18.3 0.1 . 1 . . . . . . . . 5119 1 338 . 1 1 36 36 ALA N N 15 119.6 0.1 . 1 . . . . . . . . 5119 1 339 . 1 1 36 36 ALA H H 1 8.35 0.02 . 1 . . . . . . . . 5119 1 340 . 1 1 36 36 ALA CA C 13 55.1 0.1 . 1 . . . . . . . . 5119 1 341 . 1 1 36 36 ALA HA H 1 4.10 0.02 . 1 . . . . . . . . 5119 1 342 . 1 1 36 36 ALA HB1 H 1 1.57 0.02 . 1 . . . . . . . . 5119 1 343 . 1 1 36 36 ALA HB2 H 1 1.57 0.02 . 1 . . . . . . . . 5119 1 344 . 1 1 36 36 ALA HB3 H 1 1.57 0.02 . 1 . . . . . . . . 5119 1 345 . 1 1 36 36 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5119 1 346 . 1 1 37 37 GLY N N 15 104.5 0.1 . 1 . . . . . . . . 5119 1 347 . 1 1 37 37 GLY H H 1 8.25 0.02 . 1 . . . . . . . . 5119 1 348 . 1 1 37 37 GLY CA C 13 47.4 0.1 . 1 . . . . . . . . 5119 1 349 . 1 1 37 37 GLY HA2 H 1 3.83 0.02 . 2 . . . . . . . . 5119 1 350 . 1 1 37 37 GLY HA3 H 1 3.77 0.02 . 2 . . . . . . . . 5119 1 351 . 1 1 38 38 LYS N N 15 120.2 0.1 . 1 . . . . . . . . 5119 1 352 . 1 1 38 38 LYS H H 1 8.18 0.02 . 1 . . . . . . . . 5119 1 353 . 1 1 38 38 LYS CA C 13 56.8 0.1 . 1 . . . . . . . . 5119 1 354 . 1 1 38 38 LYS HA H 1 4.12 0.02 . 1 . . . . . . . . 5119 1 355 . 1 1 38 38 LYS CB C 13 30.5 0.1 . 1 . . . . . . . . 5119 1 356 . 1 1 38 38 LYS HB2 H 1 1.84 0.02 . 2 . . . . . . . . 5119 1 357 . 1 1 38 38 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 5119 1 358 . 1 1 38 38 LYS CG C 13 23.7 0.1 . 1 . . . . . . . . 5119 1 359 . 1 1 38 38 LYS HG2 H 1 1.20 0.02 . 1 . . . . . . . . 5119 1 360 . 1 1 38 38 LYS HG3 H 1 1.20 0.02 . 1 . . . . . . . . 5119 1 361 . 1 1 38 38 LYS CD C 13 27.2 0.1 . 1 . . . . . . . . 5119 1 362 . 1 1 38 38 LYS HD2 H 1 1.58 0.02 . 2 . . . . . . . . 5119 1 363 . 1 1 38 38 LYS CE C 13 41.8 0.1 . 1 . . . . . . . . 5119 1 364 . 1 1 38 38 LYS HE2 H 1 2.74 0.02 . 2 . . . . . . . . 5119 1 365 . 1 1 38 38 LYS HE3 H 1 2.90 0.02 . 2 . . . . . . . . 5119 1 366 . 1 1 39 39 ALA N N 15 124.1 0.1 . 1 . . . . . . . . 5119 1 367 . 1 1 39 39 ALA H H 1 8.21 0.02 . 1 . . . . . . . . 5119 1 368 . 1 1 39 39 ALA CA C 13 55.4 0.1 . 1 . . . . . . . . 5119 1 369 . 1 1 39 39 ALA HA H 1 4.12 0.02 . 1 . . . . . . . . 5119 1 370 . 1 1 39 39 ALA HB1 H 1 1.61 0.02 . 1 . . . . . . . . 5119 1 371 . 1 1 39 39 ALA HB2 H 1 1.61 0.02 . 1 . . . . . . . . 5119 1 372 . 1 1 39 39 ALA HB3 H 1 1.61 0.02 . 1 . . . . . . . . 5119 1 373 . 1 1 39 39 ALA CB C 13 17.9 0.1 . 1 . . . . . . . . 5119 1 374 . 1 1 40 40 VAL N N 15 117.8 0.1 . 1 . . . . . . . . 5119 1 375 . 1 1 40 40 VAL H H 1 8.02 0.02 . 1 . . . . . . . . 5119 1 376 . 1 1 40 40 VAL CA C 13 66.3 0.1 . 1 . . . . . . . . 5119 1 377 . 1 1 40 40 VAL HA H 1 3.59 0.02 . 1 . . . . . . . . 5119 1 378 . 1 1 40 40 VAL CB C 13 31.5 0.1 . 1 . . . . . . . . 5119 1 379 . 1 1 40 40 VAL HB H 1 2.25 0.02 . 1 . . . . . . . . 5119 1 380 . 1 1 40 40 VAL HG11 H 1 1.14 0.02 . 2 . . . . . . . . 5119 1 381 . 1 1 40 40 VAL HG12 H 1 1.14 0.02 . 2 . . . . . . . . 5119 1 382 . 1 1 40 40 VAL HG13 H 1 1.14 0.02 . 2 . . . . . . . . 5119 1 383 . 1 1 40 40 VAL HG21 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 384 . 1 1 40 40 VAL HG22 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 385 . 1 1 40 40 VAL HG23 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 386 . 1 1 40 40 VAL CG1 C 13 23.0 0.1 . 1 . . . . . . . . 5119 1 387 . 1 1 40 40 VAL CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 388 . 1 1 41 41 GLU N N 15 119.4 0.1 . 1 . . . . . . . . 5119 1 389 . 1 1 41 41 GLU H H 1 8.29 0.02 . 1 . . . . . . . . 5119 1 390 . 1 1 41 41 GLU CA C 13 59.8 0.1 . 1 . . . . . . . . 5119 1 391 . 1 1 41 41 GLU HA H 1 3.82 0.02 . 1 . . . . . . . . 5119 1 392 . 1 1 41 41 GLU CB C 13 30.0 0.1 . 1 . . . . . . . . 5119 1 393 . 1 1 41 41 GLU HB2 H 1 2.17 0.02 . 2 . . . . . . . . 5119 1 394 . 1 1 41 41 GLU HB3 H 1 2.19 0.02 . 2 . . . . . . . . 5119 1 395 . 1 1 41 41 GLU CG C 13 36.4 0.1 . 1 . . . . . . . . 5119 1 396 . 1 1 41 41 GLU HG2 H 1 2.16 0.02 . 2 . . . . . . . . 5119 1 397 . 1 1 41 41 GLU HG3 H 1 2.35 0.02 . 2 . . . . . . . . 5119 1 398 . 1 1 42 42 SER N N 15 112.3 0.1 . 1 . . . . . . . . 5119 1 399 . 1 1 42 42 SER H H 1 7.99 0.02 . 1 . . . . . . . . 5119 1 400 . 1 1 42 42 SER CA C 13 62.2 0.1 . 1 . . . . . . . . 5119 1 401 . 1 1 42 42 SER HA H 1 4.11 0.02 . 1 . . . . . . . . 5119 1 402 . 1 1 42 42 SER CB C 13 63.1 0.1 . 1 . . . . . . . . 5119 1 403 . 1 1 42 42 SER HB2 H 1 3.98 0.02 . 1 . . . . . . . . 5119 1 404 . 1 1 42 42 SER HB3 H 1 3.98 0.02 . 1 . . . . . . . . 5119 1 405 . 1 1 43 43 VAL N N 15 120.3 0.1 . 1 . . . . . . . . 5119 1 406 . 1 1 43 43 VAL H H 1 7.67 0.02 . 1 . . . . . . . . 5119 1 407 . 1 1 43 43 VAL CA C 13 65.4 0.1 . 1 . . . . . . . . 5119 1 408 . 1 1 43 43 VAL HA H 1 3.84 0.02 . 1 . . . . . . . . 5119 1 409 . 1 1 43 43 VAL CB C 13 31.9 0.1 . 1 . . . . . . . . 5119 1 410 . 1 1 43 43 VAL HB H 1 2.23 0.02 . 1 . . . . . . . . 5119 1 411 . 1 1 43 43 VAL HG11 H 1 1.12 0.02 . 2 . . . . . . . . 5119 1 412 . 1 1 43 43 VAL HG12 H 1 1.12 0.02 . 2 . . . . . . . . 5119 1 413 . 1 1 43 43 VAL HG13 H 1 1.12 0.02 . 2 . . . . . . . . 5119 1 414 . 1 1 43 43 VAL HG21 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 415 . 1 1 43 43 VAL HG22 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 416 . 1 1 43 43 VAL HG23 H 1 1.01 0.02 . 2 . . . . . . . . 5119 1 417 . 1 1 43 43 VAL CG1 C 13 22.3 0.1 . 1 . . . . . . . . 5119 1 418 . 1 1 43 43 VAL CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 419 . 1 1 44 44 ALA N N 15 120.8 0.1 . 1 . . . . . . . . 5119 1 420 . 1 1 44 44 ALA H H 1 8.26 0.02 . 1 . . . . . . . . 5119 1 421 . 1 1 44 44 ALA CA C 13 54.2 0.1 . 1 . . . . . . . . 5119 1 422 . 1 1 44 44 ALA HA H 1 4.14 0.02 . 1 . . . . . . . . 5119 1 423 . 1 1 44 44 ALA HB1 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 424 . 1 1 44 44 ALA HB2 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 425 . 1 1 44 44 ALA HB3 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 426 . 1 1 44 44 ALA CB C 13 18.8 0.1 . 1 . . . . . . . . 5119 1 427 . 1 1 45 45 ARG N N 15 112.5 0.1 . 1 . . . . . . . . 5119 1 428 . 1 1 45 45 ARG H H 1 7.73 0.02 . 1 . . . . . . . . 5119 1 429 . 1 1 45 45 ARG CA C 13 56.1 0.1 . 1 . . . . . . . . 5119 1 430 . 1 1 45 45 ARG HA H 1 4.40 0.02 . 1 . . . . . . . . 5119 1 431 . 1 1 45 45 ARG CB C 13 30.7 0.1 . 1 . . . . . . . . 5119 1 432 . 1 1 45 45 ARG HB2 H 1 1.81 0.02 . 2 . . . . . . . . 5119 1 433 . 1 1 45 45 ARG HB3 H 1 2.09 0.02 . 2 . . . . . . . . 5119 1 434 . 1 1 45 45 ARG CG C 13 27.7 0.1 . 1 . . . . . . . . 5119 1 435 . 1 1 45 45 ARG HG2 H 1 1.70 0.02 . 2 . . . . . . . . 5119 1 436 . 1 1 45 45 ARG HG3 H 1 1.89 0.02 . 2 . . . . . . . . 5119 1 437 . 1 1 45 45 ARG CD C 13 43.6 0.1 . 1 . . . . . . . . 5119 1 438 . 1 1 45 45 ARG HD2 H 1 3.19 0.02 . 2 . . . . . . . . 5119 1 439 . 1 1 46 46 GLN N N 15 119.6 0.1 . 1 . . . . . . . . 5119 1 440 . 1 1 46 46 GLN H H 1 7.80 0.02 . 1 . . . . . . . . 5119 1 441 . 1 1 46 46 GLN CA C 13 57.0 0.1 . 1 . . . . . . . . 5119 1 442 . 1 1 46 46 GLN HA H 1 4.40 0.02 . 1 . . . . . . . . 5119 1 443 . 1 1 46 46 GLN CB C 13 27.7 0.1 . 1 . . . . . . . . 5119 1 444 . 1 1 46 46 GLN HB2 H 1 2.27 0.02 . 2 . . . . . . . . 5119 1 445 . 1 1 46 46 GLN HB3 H 1 2.23 0.02 . 2 . . . . . . . . 5119 1 446 . 1 1 46 46 GLN CG C 13 34.3 0.1 . 1 . . . . . . . . 5119 1 447 . 1 1 46 46 GLN HG2 H 1 2.57 0.02 . 2 . . . . . . . . 5119 1 448 . 1 1 46 46 GLN NE2 N 15 109.6 0.1 . 1 . . . . . . . . 5119 1 449 . 1 1 46 46 GLN HE21 H 1 7.71 0.02 . 2 . . . . . . . . 5119 1 450 . 1 1 46 46 GLN HE22 H 1 6.62 0.02 . 2 . . . . . . . . 5119 1 451 . 1 1 47 47 PRO CD C 13 50.2 0.1 . 1 . . . . . . . . 5119 1 452 . 1 1 47 47 PRO CA C 13 65.2 0.1 . 1 . . . . . . . . 5119 1 453 . 1 1 47 47 PRO HA H 1 4.30 0.02 . 1 . . . . . . . . 5119 1 454 . 1 1 47 47 PRO CB C 13 31.5 0.1 . 1 . . . . . . . . 5119 1 455 . 1 1 47 47 PRO HB2 H 1 2.34 0.02 . 2 . . . . . . . . 5119 1 456 . 1 1 47 47 PRO HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5119 1 457 . 1 1 47 47 PRO CG C 13 27.9 0.1 . 1 . . . . . . . . 5119 1 458 . 1 1 47 47 PRO HG2 H 1 2.16 0.02 . 2 . . . . . . . . 5119 1 459 . 1 1 47 47 PRO HG3 H 1 2.01 0.02 . 2 . . . . . . . . 5119 1 460 . 1 1 47 47 PRO HD2 H 1 3.84 0.02 . 2 . . . . . . . . 5119 1 461 . 1 1 48 48 GLU N N 15 117.4 0.1 . 1 . . . . . . . . 5119 1 462 . 1 1 48 48 GLU H H 1 8.56 0.02 . 1 . . . . . . . . 5119 1 463 . 1 1 48 48 GLU CA C 13 58.2 0.1 . 1 . . . . . . . . 5119 1 464 . 1 1 48 48 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 5119 1 465 . 1 1 48 48 GLU CB C 13 29.6 0.1 . 1 . . . . . . . . 5119 1 466 . 1 1 48 48 GLU HB2 H 1 2.07 0.02 . 2 . . . . . . . . 5119 1 467 . 1 1 48 48 GLU HB3 H 1 2.15 0.02 . 2 . . . . . . . . 5119 1 468 . 1 1 48 48 GLU CG C 13 36.1 0.1 . 1 . . . . . . . . 5119 1 469 . 1 1 48 48 GLU HG2 H 1 2.33 0.02 . 2 . . . . . . . . 5119 1 470 . 1 1 49 49 ALA N N 15 121.9 0.1 . 1 . . . . . . . . 5119 1 471 . 1 1 49 49 ALA H H 1 8.02 0.02 . 1 . . . . . . . . 5119 1 472 . 1 1 49 49 ALA CA C 13 53.7 0.1 . 1 . . . . . . . . 5119 1 473 . 1 1 49 49 ALA HA H 1 4.29 0.02 . 1 . . . . . . . . 5119 1 474 . 1 1 49 49 ALA HB1 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 475 . 1 1 49 49 ALA HB2 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 476 . 1 1 49 49 ALA HB3 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 477 . 1 1 49 49 ALA CB C 13 18.8 0.1 . 1 . . . . . . . . 5119 1 478 . 1 1 50 50 LYS N N 15 116.0 0.1 . 1 . . . . . . . . 5119 1 479 . 1 1 50 50 LYS H H 1 8.01 0.02 . 1 . . . . . . . . 5119 1 480 . 1 1 50 50 LYS CA C 13 57.7 0.1 . 1 . . . . . . . . 5119 1 481 . 1 1 50 50 LYS HA H 1 4.19 0.02 . 1 . . . . . . . . 5119 1 482 . 1 1 50 50 LYS CB C 13 32.4 0.1 . 1 . . . . . . . . 5119 1 483 . 1 1 50 50 LYS HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5119 1 484 . 1 1 50 50 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 5119 1 485 . 1 1 50 50 LYS HG2 H 1 1.59 0.02 . 2 . . . . . . . . 5119 1 486 . 1 1 50 50 LYS HG3 H 1 1.49 0.02 . 2 . . . . . . . . 5119 1 487 . 1 1 50 50 LYS CD C 13 29.3 0.1 . 1 . . . . . . . . 5119 1 488 . 1 1 50 50 LYS HD2 H 1 1.71 0.02 . 2 . . . . . . . . 5119 1 489 . 1 1 50 50 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5119 1 490 . 1 1 50 50 LYS HE2 H 1 2.96 0.02 . 2 . . . . . . . . 5119 1 491 . 1 1 51 51 GLY N N 15 105.9 0.1 . 1 . . . . . . . . 5119 1 492 . 1 1 51 51 GLY H H 1 8.20 0.02 . 1 . . . . . . . . 5119 1 493 . 1 1 51 51 GLY CA C 13 46.5 0.1 . 1 . . . . . . . . 5119 1 494 . 1 1 51 51 GLY HA2 H 1 3.92 0.02 . 2 . . . . . . . . 5119 1 495 . 1 1 52 52 ASP N N 15 120.7 0.1 . 1 . . . . . . . . 5119 1 496 . 1 1 52 52 ASP H H 1 8.28 0.02 . 1 . . . . . . . . 5119 1 497 . 1 1 52 52 ASP CA C 13 55.6 0.1 . 1 . . . . . . . . 5119 1 498 . 1 1 52 52 ASP HA H 1 4.60 0.02 . 1 . . . . . . . . 5119 1 499 . 1 1 52 52 ASP CB C 13 40.6 0.1 . 1 . . . . . . . . 5119 1 500 . 1 1 52 52 ASP HB2 H 1 2.85 0.02 . 2 . . . . . . . . 5119 1 501 . 1 1 52 52 ASP HB3 H 1 2.75 0.02 . 2 . . . . . . . . 5119 1 502 . 1 1 53 53 ILE N N 15 122.4 0.1 . 1 . . . . . . . . 5119 1 503 . 1 1 53 53 ILE H H 1 8.27 0.02 . 1 . . . . . . . . 5119 1 504 . 1 1 53 53 ILE CA C 13 64.7 0.1 . 1 . . . . . . . . 5119 1 505 . 1 1 53 53 ILE HA H 1 3.82 0.02 . 1 . . . . . . . . 5119 1 506 . 1 1 53 53 ILE CB C 13 38.0 0.1 . 1 . . . . . . . . 5119 1 507 . 1 1 53 53 ILE HB H 1 2.00 0.02 . 1 . . . . . . . . 5119 1 508 . 1 1 53 53 ILE HG21 H 1 1.01 0.02 . 1 . . . . . . . . 5119 1 509 . 1 1 53 53 ILE HG22 H 1 1.01 0.02 . 1 . . . . . . . . 5119 1 510 . 1 1 53 53 ILE HG23 H 1 1.01 0.02 . 1 . . . . . . . . 5119 1 511 . 1 1 53 53 ILE CG2 C 13 17.6 0.1 . 1 . . . . . . . . 5119 1 512 . 1 1 53 53 ILE CG1 C 13 28.9 0.1 . 1 . . . . . . . . 5119 1 513 . 1 1 53 53 ILE HG12 H 1 1.74 0.02 . 2 . . . . . . . . 5119 1 514 . 1 1 53 53 ILE HG13 H 1 1.25 0.02 . 2 . . . . . . . . 5119 1 515 . 1 1 53 53 ILE HD11 H 1 0.94 0.02 . 1 . . . . . . . . 5119 1 516 . 1 1 53 53 ILE HD12 H 1 0.94 0.02 . 1 . . . . . . . . 5119 1 517 . 1 1 53 53 ILE HD13 H 1 0.94 0.02 . 1 . . . . . . . . 5119 1 518 . 1 1 53 53 ILE CD1 C 13 13.2 0.1 . 1 . . . . . . . . 5119 1 519 . 1 1 54 54 ILE N N 15 120.0 0.1 . 1 . . . . . . . . 5119 1 520 . 1 1 54 54 ILE H H 1 8.11 0.02 . 1 . . . . . . . . 5119 1 521 . 1 1 54 54 ILE CA C 13 65.0 0.1 . 1 . . . . . . . . 5119 1 522 . 1 1 54 54 ILE HA H 1 3.78 0.02 . 1 . . . . . . . . 5119 1 523 . 1 1 54 54 ILE CB C 13 37.1 0.1 . 1 . . . . . . . . 5119 1 524 . 1 1 54 54 ILE HB H 1 2.05 0.02 . 1 . . . . . . . . 5119 1 525 . 1 1 54 54 ILE HG21 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 526 . 1 1 54 54 ILE HG22 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 527 . 1 1 54 54 ILE HG23 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 528 . 1 1 54 54 ILE CG2 C 13 17.4 0.1 . 1 . . . . . . . . 5119 1 529 . 1 1 54 54 ILE CG1 C 13 28.9 0.1 . 1 . . . . . . . . 5119 1 530 . 1 1 54 54 ILE HG12 H 1 1.74 0.02 . 2 . . . . . . . . 5119 1 531 . 1 1 54 54 ILE HG13 H 1 1.27 0.02 . 2 . . . . . . . . 5119 1 532 . 1 1 54 54 ILE HD11 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 533 . 1 1 54 54 ILE HD12 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 534 . 1 1 54 54 ILE HD13 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 535 . 1 1 54 54 ILE CD1 C 13 12.5 0.1 . 1 . . . . . . . . 5119 1 536 . 1 1 55 55 SER N N 15 114.9 0.1 . 1 . . . . . . . . 5119 1 537 . 1 1 55 55 SER H H 1 8.51 0.02 . 1 . . . . . . . . 5119 1 538 . 1 1 55 55 SER CA C 13 62.9 0.1 . 1 . . . . . . . . 5119 1 539 . 1 1 55 55 SER HA H 1 4.09 0.02 . 1 . . . . . . . . 5119 1 540 . 1 1 55 55 SER CB C 13 62.9 0.1 . 1 . . . . . . . . 5119 1 541 . 1 1 55 55 SER HB2 H 1 4.02 0.02 . 2 . . . . . . . . 5119 1 542 . 1 1 56 56 THR N N 15 116.6 0.1 . 1 . . . . . . . . 5119 1 543 . 1 1 56 56 THR H H 1 7.78 0.02 . 1 . . . . . . . . 5119 1 544 . 1 1 56 56 THR CA C 13 67.3 0.1 . 1 . . . . . . . . 5119 1 545 . 1 1 56 56 THR HA H 1 3.88 0.02 . 1 . . . . . . . . 5119 1 546 . 1 1 56 56 THR CB C 13 68.5 0.1 . 1 . . . . . . . . 5119 1 547 . 1 1 56 56 THR HB H 1 4.34 0.02 . 1 . . . . . . . . 5119 1 548 . 1 1 56 56 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 5119 1 549 . 1 1 56 56 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 5119 1 550 . 1 1 56 56 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 5119 1 551 . 1 1 56 56 THR CG2 C 13 21.8 0.1 . 1 . . . . . . . . 5119 1 552 . 1 1 57 57 MET N N 15 120.9 0.1 . 1 . . . . . . . . 5119 1 553 . 1 1 57 57 MET H H 1 8.09 0.02 . 1 . . . . . . . . 5119 1 554 . 1 1 57 57 MET CA C 13 59.1 0.1 . 1 . . . . . . . . 5119 1 555 . 1 1 57 57 MET HA H 1 4.18 0.02 . 1 . . . . . . . . 5119 1 556 . 1 1 57 57 MET CB C 13 32.6 0.1 . 1 . . . . . . . . 5119 1 557 . 1 1 57 57 MET HB2 H 1 2.18 0.02 . 2 . . . . . . . . 5119 1 558 . 1 1 57 57 MET HB3 H 1 2.38 0.02 . 2 . . . . . . . . 5119 1 559 . 1 1 57 57 MET CG C 13 32.6 0.1 . 1 . . . . . . . . 5119 1 560 . 1 1 57 57 MET HG2 H 1 2.57 0.02 . 2 . . . . . . . . 5119 1 561 . 1 1 57 57 MET HG3 H 1 2.84 0.02 . 2 . . . . . . . . 5119 1 562 . 1 1 57 57 MET HE1 H 1 2.10 0.02 . 1 . . . . . . . . 5119 1 563 . 1 1 57 57 MET HE2 H 1 2.10 0.02 . 1 . . . . . . . . 5119 1 564 . 1 1 57 57 MET HE3 H 1 2.10 0.02 . 1 . . . . . . . . 5119 1 565 . 1 1 57 57 MET CE C 13 17.2 0.1 . 1 . . . . . . . . 5119 1 566 . 1 1 58 58 VAL N N 15 119.6 0.1 . 1 . . . . . . . . 5119 1 567 . 1 1 58 58 VAL H H 1 8.42 0.02 . 1 . . . . . . . . 5119 1 568 . 1 1 58 58 VAL CA C 13 66.8 0.1 . 1 . . . . . . . . 5119 1 569 . 1 1 58 58 VAL HA H 1 3.66 0.02 . 1 . . . . . . . . 5119 1 570 . 1 1 58 58 VAL CB C 13 31.7 0.1 . 1 . . . . . . . . 5119 1 571 . 1 1 58 58 VAL HB H 1 2.19 0.02 . 1 . . . . . . . . 5119 1 572 . 1 1 58 58 VAL HG11 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 573 . 1 1 58 58 VAL HG12 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 574 . 1 1 58 58 VAL HG13 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 575 . 1 1 58 58 VAL HG21 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 576 . 1 1 58 58 VAL HG22 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 577 . 1 1 58 58 VAL HG23 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 578 . 1 1 58 58 VAL CG1 C 13 23.0 0.1 . 1 . . . . . . . . 5119 1 579 . 1 1 58 58 VAL CG2 C 13 21.4 0.1 . 1 . . . . . . . . 5119 1 580 . 1 1 59 59 LEU N N 15 119.9 0.1 . 1 . . . . . . . . 5119 1 581 . 1 1 59 59 LEU H H 1 8.21 0.02 . 1 . . . . . . . . 5119 1 582 . 1 1 59 59 LEU CA C 13 57.9 0.1 . 1 . . . . . . . . 5119 1 583 . 1 1 59 59 LEU HA H 1 4.12 0.02 . 1 . . . . . . . . 5119 1 584 . 1 1 59 59 LEU CB C 13 41.5 0.1 . 1 . . . . . . . . 5119 1 585 . 1 1 59 59 LEU HB2 H 1 1.78 0.02 . 2 . . . . . . . . 5119 1 586 . 1 1 59 59 LEU HB3 H 1 1.79 0.02 . 2 . . . . . . . . 5119 1 587 . 1 1 59 59 LEU CG C 13 27.2 0.1 . 1 . . . . . . . . 5119 1 588 . 1 1 59 59 LEU HG H 1 1.75 0.02 . 1 . . . . . . . . 5119 1 589 . 1 1 59 59 LEU HD11 H 1 0.95 0.02 . 2 . . . . . . . . 5119 1 590 . 1 1 59 59 LEU HD12 H 1 0.95 0.02 . 2 . . . . . . . . 5119 1 591 . 1 1 59 59 LEU HD13 H 1 0.95 0.02 . 2 . . . . . . . . 5119 1 592 . 1 1 59 59 LEU HD21 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 593 . 1 1 59 59 LEU HD22 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 594 . 1 1 59 59 LEU HD23 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 595 . 1 1 59 59 LEU CD1 C 13 24.9 0.1 . 1 . . . . . . . . 5119 1 596 . 1 1 59 59 LEU CD2 C 13 24.0 0.1 . 1 . . . . . . . . 5119 1 597 . 1 1 60 60 GLY N N 15 105.2 0.1 . 1 . . . . . . . . 5119 1 598 . 1 1 60 60 GLY H H 1 8.51 0.02 . 1 . . . . . . . . 5119 1 599 . 1 1 60 60 GLY CA C 13 47.9 0.1 . 1 . . . . . . . . 5119 1 600 . 1 1 60 60 GLY HA2 H 1 3.88 0.02 . 2 . . . . . . . . 5119 1 601 . 1 1 60 60 GLY HA3 H 1 3.78 0.02 . 2 . . . . . . . . 5119 1 602 . 1 1 61 61 GLN N N 15 121.7 0.1 . 1 . . . . . . . . 5119 1 603 . 1 1 61 61 GLN H H 1 8.28 0.02 . 1 . . . . . . . . 5119 1 604 . 1 1 61 61 GLN CA C 13 59.1 0.1 . 1 . . . . . . . . 5119 1 605 . 1 1 61 61 GLN HA H 1 4.07 0.02 . 1 . . . . . . . . 5119 1 606 . 1 1 61 61 GLN CB C 13 27.9 0.1 . 1 . . . . . . . . 5119 1 607 . 1 1 61 61 GLN HB2 H 1 2.23 0.02 . 2 . . . . . . . . 5119 1 608 . 1 1 61 61 GLN HB3 H 1 2.34 0.02 . 2 . . . . . . . . 5119 1 609 . 1 1 61 61 GLN CG C 13 33.6 0.1 . 1 . . . . . . . . 5119 1 610 . 1 1 61 61 GLN HG2 H 1 2.40 0.02 . 2 . . . . . . . . 5119 1 611 . 1 1 61 61 GLN HG3 H 1 2.47 0.02 . 2 . . . . . . . . 5119 1 612 . 1 1 61 61 GLN NE2 N 15 108.0 0.1 . 1 . . . . . . . . 5119 1 613 . 1 1 61 61 GLN HE21 H 1 7.74 0.02 . 2 . . . . . . . . 5119 1 614 . 1 1 61 61 GLN HE22 H 1 6.34 0.02 . 2 . . . . . . . . 5119 1 615 . 1 1 62 62 ALA N N 15 122.0 0.1 . 1 . . . . . . . . 5119 1 616 . 1 1 62 62 ALA H H 1 8.38 0.02 . 1 . . . . . . . . 5119 1 617 . 1 1 62 62 ALA CA C 13 55.4 0.1 . 1 . . . . . . . . 5119 1 618 . 1 1 62 62 ALA HA H 1 4.22 0.02 . 1 . . . . . . . . 5119 1 619 . 1 1 62 62 ALA HB1 H 1 1.62 0.02 . 1 . . . . . . . . 5119 1 620 . 1 1 62 62 ALA HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5119 1 621 . 1 1 62 62 ALA HB3 H 1 1.62 0.02 . 1 . . . . . . . . 5119 1 622 . 1 1 62 62 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5119 1 623 . 1 1 63 63 ILE N N 15 120.2 0.1 . 1 . . . . . . . . 5119 1 624 . 1 1 63 63 ILE H H 1 8.70 0.02 . 1 . . . . . . . . 5119 1 625 . 1 1 63 63 ILE CA C 13 65.2 0.1 . 1 . . . . . . . . 5119 1 626 . 1 1 63 63 ILE HA H 1 3.71 0.02 . 1 . . . . . . . . 5119 1 627 . 1 1 63 63 ILE CB C 13 37.8 0.1 . 1 . . . . . . . . 5119 1 628 . 1 1 63 63 ILE HB H 1 2.04 0.02 . 1 . . . . . . . . 5119 1 629 . 1 1 63 63 ILE HG21 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 630 . 1 1 63 63 ILE HG22 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 631 . 1 1 63 63 ILE HG23 H 1 0.95 0.02 . 1 . . . . . . . . 5119 1 632 . 1 1 63 63 ILE CG2 C 13 17.4 0.1 . 1 . . . . . . . . 5119 1 633 . 1 1 63 63 ILE CG1 C 13 29.3 0.1 . 1 . . . . . . . . 5119 1 634 . 1 1 63 63 ILE HG12 H 1 1.91 0.02 . 2 . . . . . . . . 5119 1 635 . 1 1 63 63 ILE HG13 H 1 1.13 0.02 . 2 . . . . . . . . 5119 1 636 . 1 1 63 63 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5119 1 637 . 1 1 63 63 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5119 1 638 . 1 1 63 63 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5119 1 639 . 1 1 63 63 ILE CD1 C 13 13.4 0.1 . 1 . . . . . . . . 5119 1 640 . 1 1 64 64 ALA N N 15 125.2 0.1 . 1 . . . . . . . . 5119 1 641 . 1 1 64 64 ALA H H 1 8.53 0.02 . 1 . . . . . . . . 5119 1 642 . 1 1 64 64 ALA CA C 13 55.8 0.1 . 1 . . . . . . . . 5119 1 643 . 1 1 64 64 ALA HA H 1 4.08 0.02 . 1 . . . . . . . . 5119 1 644 . 1 1 64 64 ALA HB1 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 645 . 1 1 64 64 ALA HB2 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 646 . 1 1 64 64 ALA HB3 H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 647 . 1 1 64 64 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5119 1 648 . 1 1 65 65 GLU N N 15 117.4 0.1 . 1 . . . . . . . . 5119 1 649 . 1 1 65 65 GLU H H 1 8.89 0.02 . 1 . . . . . . . . 5119 1 650 . 1 1 65 65 GLU CA C 13 59.6 0.1 . 1 . . . . . . . . 5119 1 651 . 1 1 65 65 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 5119 1 652 . 1 1 65 65 GLU CB C 13 29.3 0.1 . 1 . . . . . . . . 5119 1 653 . 1 1 65 65 GLU HB2 H 1 2.15 0.02 . 2 . . . . . . . . 5119 1 654 . 1 1 65 65 GLU HB3 H 1 2.26 0.02 . 2 . . . . . . . . 5119 1 655 . 1 1 65 65 GLU CG C 13 35.9 0.1 . 1 . . . . . . . . 5119 1 656 . 1 1 65 65 GLU HG2 H 1 2.33 0.02 . 2 . . . . . . . . 5119 1 657 . 1 1 65 65 GLU HG3 H 1 2.63 0.02 . 2 . . . . . . . . 5119 1 658 . 1 1 66 66 SER N N 15 114.2 0.1 . 1 . . . . . . . . 5119 1 659 . 1 1 66 66 SER H H 1 8.31 0.02 . 1 . . . . . . . . 5119 1 660 . 1 1 66 66 SER CA C 13 62.6 0.1 . 1 . . . . . . . . 5119 1 661 . 1 1 66 66 SER HA H 1 4.18 0.02 . 1 . . . . . . . . 5119 1 662 . 1 1 66 66 SER CB C 13 63.3 0.1 . 1 . . . . . . . . 5119 1 663 . 1 1 66 66 SER HB2 H 1 4.00 0.02 . 2 . . . . . . . . 5119 1 664 . 1 1 66 66 SER HB3 H 1 4.09 0.02 . 2 . . . . . . . . 5119 1 665 . 1 1 67 67 THR N N 15 115.7 0.1 . 1 . . . . . . . . 5119 1 666 . 1 1 67 67 THR H H 1 8.21 0.02 . 1 . . . . . . . . 5119 1 667 . 1 1 67 67 THR CA C 13 66.6 0.1 . 1 . . . . . . . . 5119 1 668 . 1 1 67 67 THR HA H 1 4.08 0.02 . 1 . . . . . . . . 5119 1 669 . 1 1 67 67 THR CB C 13 68.7 0.1 . 1 . . . . . . . . 5119 1 670 . 1 1 67 67 THR HB H 1 4.36 0.02 . 1 . . . . . . . . 5119 1 671 . 1 1 67 67 THR HG21 H 1 1.35 0.02 . 1 . . . . . . . . 5119 1 672 . 1 1 67 67 THR HG22 H 1 1.35 0.02 . 1 . . . . . . . . 5119 1 673 . 1 1 67 67 THR HG23 H 1 1.35 0.02 . 1 . . . . . . . . 5119 1 674 . 1 1 67 67 THR CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 675 . 1 1 68 68 GLY N N 15 110.9 0.1 . 1 . . . . . . . . 5119 1 676 . 1 1 68 68 GLY H H 1 8.28 0.02 . 1 . . . . . . . . 5119 1 677 . 1 1 68 68 GLY CA C 13 47.6 0.1 . 1 . . . . . . . . 5119 1 678 . 1 1 68 68 GLY HA2 H 1 3.98 0.02 . 2 . . . . . . . . 5119 1 679 . 1 1 68 68 GLY HA3 H 1 3.92 0.02 . 2 . . . . . . . . 5119 1 680 . 1 1 69 69 ILE N N 15 121.3 0.1 . 1 . . . . . . . . 5119 1 681 . 1 1 69 69 ILE H H 1 8.16 0.02 . 1 . . . . . . . . 5119 1 682 . 1 1 69 69 ILE CA C 13 64.5 0.1 . 1 . . . . . . . . 5119 1 683 . 1 1 69 69 ILE HA H 1 3.84 0.02 . 1 . . . . . . . . 5119 1 684 . 1 1 69 69 ILE CB C 13 37.5 0.1 . 1 . . . . . . . . 5119 1 685 . 1 1 69 69 ILE HB H 1 1.97 0.02 . 1 . . . . . . . . 5119 1 686 . 1 1 69 69 ILE HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5119 1 687 . 1 1 69 69 ILE HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5119 1 688 . 1 1 69 69 ILE HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5119 1 689 . 1 1 69 69 ILE CG2 C 13 17.4 0.1 . 1 . . . . . . . . 5119 1 690 . 1 1 69 69 ILE CG1 C 13 28.9 0.1 . 1 . . . . . . . . 5119 1 691 . 1 1 69 69 ILE HG12 H 1 1.76 0.02 . 2 . . . . . . . . 5119 1 692 . 1 1 69 69 ILE HG13 H 1 1.26 0.02 . 2 . . . . . . . . 5119 1 693 . 1 1 69 69 ILE HD11 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 694 . 1 1 69 69 ILE HD12 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 695 . 1 1 69 69 ILE HD13 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 696 . 1 1 69 69 ILE CD1 C 13 12.7 0.1 . 1 . . . . . . . . 5119 1 697 . 1 1 70 70 TYR N N 15 118.6 0.1 . 1 . . . . . . . . 5119 1 698 . 1 1 70 70 TYR H H 1 8.28 0.02 . 1 . . . . . . . . 5119 1 699 . 1 1 70 70 TYR CA C 13 61.5 0.1 . 1 . . . . . . . . 5119 1 700 . 1 1 70 70 TYR HA H 1 4.21 0.02 . 1 . . . . . . . . 5119 1 701 . 1 1 70 70 TYR CB C 13 38.2 0.1 . 1 . . . . . . . . 5119 1 702 . 1 1 70 70 TYR HB2 H 1 3.14 0.02 . 2 . . . . . . . . 5119 1 703 . 1 1 70 70 TYR HB3 H 1 3.17 0.02 . 2 . . . . . . . . 5119 1 704 . 1 1 70 70 TYR HD1 H 1 7.10 0.02 . 1 . . . . . . . . 5119 1 705 . 1 1 70 70 TYR HD2 H 1 7.10 0.02 . 1 . . . . . . . . 5119 1 706 . 1 1 70 70 TYR HE1 H 1 6.76 0.02 . 1 . . . . . . . . 5119 1 707 . 1 1 70 70 TYR HE2 H 1 6.76 0.02 . 1 . . . . . . . . 5119 1 708 . 1 1 71 71 SER N N 15 112.7 0.1 . 1 . . . . . . . . 5119 1 709 . 1 1 71 71 SER H H 1 8.14 0.02 . 1 . . . . . . . . 5119 1 710 . 1 1 71 71 SER CA C 13 62.6 0.1 . 1 . . . . . . . . 5119 1 711 . 1 1 71 71 SER HA H 1 4.12 0.02 . 1 . . . . . . . . 5119 1 712 . 1 1 71 71 SER CB C 13 63.1 0.1 . 1 . . . . . . . . 5119 1 713 . 1 1 71 71 SER HB2 H 1 4.00 0.02 . 2 . . . . . . . . 5119 1 714 . 1 1 72 72 LEU N N 15 122.6 0.1 . 1 . . . . . . . . 5119 1 715 . 1 1 72 72 LEU H H 1 7.74 0.02 . 1 . . . . . . . . 5119 1 716 . 1 1 72 72 LEU CA C 13 57.9 0.1 . 1 . . . . . . . . 5119 1 717 . 1 1 72 72 LEU HA H 1 4.16 0.02 . 1 . . . . . . . . 5119 1 718 . 1 1 72 72 LEU CB C 13 42.0 0.1 . 1 . . . . . . . . 5119 1 719 . 1 1 72 72 LEU HB2 H 1 1.87 0.02 . 2 . . . . . . . . 5119 1 720 . 1 1 72 72 LEU HB3 H 1 1.86 0.02 . 2 . . . . . . . . 5119 1 721 . 1 1 72 72 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 5119 1 722 . 1 1 72 72 LEU HG H 1 1.79 0.02 . 1 . . . . . . . . 5119 1 723 . 1 1 72 72 LEU HD11 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 724 . 1 1 72 72 LEU HD12 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 725 . 1 1 72 72 LEU HD13 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 726 . 1 1 72 72 LEU HD21 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 727 . 1 1 72 72 LEU HD22 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 728 . 1 1 72 72 LEU HD23 H 1 0.97 0.02 . 2 . . . . . . . . 5119 1 729 . 1 1 72 72 LEU CD1 C 13 24.7 0.1 . 1 . . . . . . . . 5119 1 730 . 1 1 72 72 LEU CD2 C 13 24.4 0.1 . 1 . . . . . . . . 5119 1 731 . 1 1 73 73 VAL N N 15 118.3 0.1 . 1 . . . . . . . . 5119 1 732 . 1 1 73 73 VAL H H 1 8.06 0.02 . 1 . . . . . . . . 5119 1 733 . 1 1 73 73 VAL CA C 13 67.3 0.1 . 1 . . . . . . . . 5119 1 734 . 1 1 73 73 VAL HA H 1 3.56 0.02 . 1 . . . . . . . . 5119 1 735 . 1 1 73 73 VAL CB C 13 31.5 0.1 . 1 . . . . . . . . 5119 1 736 . 1 1 73 73 VAL HB H 1 2.26 0.02 . 1 . . . . . . . . 5119 1 737 . 1 1 73 73 VAL HG11 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 738 . 1 1 73 73 VAL HG12 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 739 . 1 1 73 73 VAL HG13 H 1 1.11 0.02 . 2 . . . . . . . . 5119 1 740 . 1 1 73 73 VAL HG21 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 741 . 1 1 73 73 VAL HG22 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 742 . 1 1 73 73 VAL HG23 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 743 . 1 1 73 73 VAL CG1 C 13 23.2 0.1 . 1 . . . . . . . . 5119 1 744 . 1 1 73 73 VAL CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 745 . 1 1 74 74 ILE N N 15 117.2 0.1 . 1 . . . . . . . . 5119 1 746 . 1 1 74 74 ILE H H 1 8.03 0.02 . 1 . . . . . . . . 5119 1 747 . 1 1 74 74 ILE CA C 13 64.3 0.1 . 1 . . . . . . . . 5119 1 748 . 1 1 74 74 ILE HA H 1 3.65 0.02 . 1 . . . . . . . . 5119 1 749 . 1 1 74 74 ILE CB C 13 36.8 0.1 . 1 . . . . . . . . 5119 1 750 . 1 1 74 74 ILE HB H 1 1.95 0.02 . 1 . . . . . . . . 5119 1 751 . 1 1 74 74 ILE HG21 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 752 . 1 1 74 74 ILE HG22 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 753 . 1 1 74 74 ILE HG23 H 1 0.90 0.02 . 1 . . . . . . . . 5119 1 754 . 1 1 74 74 ILE CG2 C 13 17.9 0.1 . 1 . . . . . . . . 5119 1 755 . 1 1 74 74 ILE CG1 C 13 28.6 0.1 . 1 . . . . . . . . 5119 1 756 . 1 1 74 74 ILE HG12 H 1 1.52 0.02 . 2 . . . . . . . . 5119 1 757 . 1 1 74 74 ILE HG13 H 1 1.18 0.02 . 2 . . . . . . . . 5119 1 758 . 1 1 74 74 ILE HD11 H 1 0.75 0.02 . 1 . . . . . . . . 5119 1 759 . 1 1 74 74 ILE HD12 H 1 0.75 0.02 . 1 . . . . . . . . 5119 1 760 . 1 1 74 74 ILE HD13 H 1 0.75 0.02 . 1 . . . . . . . . 5119 1 761 . 1 1 74 74 ILE CD1 C 13 12.0 0.1 . 1 . . . . . . . . 5119 1 762 . 1 1 75 75 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 5119 1 763 . 1 1 75 75 ALA H H 1 7.92 0.02 . 1 . . . . . . . . 5119 1 764 . 1 1 75 75 ALA CA C 13 55.8 0.1 . 1 . . . . . . . . 5119 1 765 . 1 1 75 75 ALA HA H 1 4.00 0.02 . 1 . . . . . . . . 5119 1 766 . 1 1 75 75 ALA HB1 H 1 1.60 0.02 . 1 . . . . . . . . 5119 1 767 . 1 1 75 75 ALA HB2 H 1 1.60 0.02 . 1 . . . . . . . . 5119 1 768 . 1 1 75 75 ALA HB3 H 1 1.60 0.02 . 1 . . . . . . . . 5119 1 769 . 1 1 75 75 ALA CB C 13 18.3 0.1 . 1 . . . . . . . . 5119 1 770 . 1 1 76 76 LEU N N 15 116.6 0.1 . 1 . . . . . . . . 5119 1 771 . 1 1 76 76 LEU H H 1 8.18 0.02 . 1 . . . . . . . . 5119 1 772 . 1 1 76 76 LEU CA C 13 58.2 0.1 . 1 . . . . . . . . 5119 1 773 . 1 1 76 76 LEU HA H 1 4.09 0.02 . 1 . . . . . . . . 5119 1 774 . 1 1 76 76 LEU CB C 13 42.0 0.1 . 1 . . . . . . . . 5119 1 775 . 1 1 76 76 LEU HB2 H 1 2.07 0.02 . 2 . . . . . . . . 5119 1 776 . 1 1 76 76 LEU HB3 H 1 1.63 0.02 . 2 . . . . . . . . 5119 1 777 . 1 1 76 76 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 5119 1 778 . 1 1 76 76 LEU HG H 1 1.96 0.02 . 1 . . . . . . . . 5119 1 779 . 1 1 76 76 LEU HD11 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 780 . 1 1 76 76 LEU HD12 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 781 . 1 1 76 76 LEU HD13 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 782 . 1 1 76 76 LEU HD21 H 1 0.96 0.02 . 2 . . . . . . . . 5119 1 783 . 1 1 76 76 LEU HD22 H 1 0.96 0.02 . 2 . . . . . . . . 5119 1 784 . 1 1 76 76 LEU HD23 H 1 0.96 0.02 . 2 . . . . . . . . 5119 1 785 . 1 1 76 76 LEU CD1 C 13 25.6 0.1 . 1 . . . . . . . . 5119 1 786 . 1 1 76 76 LEU CD2 C 13 23.7 0.1 . 1 . . . . . . . . 5119 1 787 . 1 1 77 77 ILE N N 15 119.5 0.1 . 1 . . . . . . . . 5119 1 788 . 1 1 77 77 ILE H H 1 8.27 0.02 . 1 . . . . . . . . 5119 1 789 . 1 1 77 77 ILE CA C 13 65.7 0.1 . 1 . . . . . . . . 5119 1 790 . 1 1 77 77 ILE HA H 1 3.68 0.02 . 1 . . . . . . . . 5119 1 791 . 1 1 77 77 ILE CB C 13 37.5 0.1 . 1 . . . . . . . . 5119 1 792 . 1 1 77 77 ILE HB H 1 2.06 0.02 . 1 . . . . . . . . 5119 1 793 . 1 1 77 77 ILE HG21 H 1 0.93 0.02 . 1 . . . . . . . . 5119 1 794 . 1 1 77 77 ILE HG22 H 1 0.93 0.02 . 1 . . . . . . . . 5119 1 795 . 1 1 77 77 ILE HG23 H 1 0.93 0.02 . 1 . . . . . . . . 5119 1 796 . 1 1 77 77 ILE CG2 C 13 17.4 0.1 . 1 . . . . . . . . 5119 1 797 . 1 1 77 77 ILE CG1 C 13 29.3 0.1 . 1 . . . . . . . . 5119 1 798 . 1 1 77 77 ILE HG12 H 1 1.95 0.02 . 2 . . . . . . . . 5119 1 799 . 1 1 77 77 ILE HG13 H 1 1.10 0.02 . 2 . . . . . . . . 5119 1 800 . 1 1 77 77 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 5119 1 801 . 1 1 77 77 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 5119 1 802 . 1 1 77 77 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 5119 1 803 . 1 1 77 77 ILE CD1 C 13 13.9 0.1 . 1 . . . . . . . . 5119 1 804 . 1 1 78 78 LEU N N 15 117.6 0.1 . 1 . . . . . . . . 5119 1 805 . 1 1 78 78 LEU H H 1 8.31 0.02 . 1 . . . . . . . . 5119 1 806 . 1 1 78 78 LEU CA C 13 57.7 0.1 . 1 . . . . . . . . 5119 1 807 . 1 1 78 78 LEU HA H 1 4.01 0.02 . 1 . . . . . . . . 5119 1 808 . 1 1 78 78 LEU CB C 13 41.8 0.1 . 1 . . . . . . . . 5119 1 809 . 1 1 78 78 LEU HB2 H 1 1.99 0.02 . 2 . . . . . . . . 5119 1 810 . 1 1 78 78 LEU HB3 H 1 1.46 0.02 . 2 . . . . . . . . 5119 1 811 . 1 1 78 78 LEU CG C 13 26.8 0.1 . 1 . . . . . . . . 5119 1 812 . 1 1 78 78 LEU HG H 1 1.95 0.02 . 1 . . . . . . . . 5119 1 813 . 1 1 78 78 LEU HD11 H 1 0.88 0.02 . 2 . . . . . . . . 5119 1 814 . 1 1 78 78 LEU HD12 H 1 0.88 0.02 . 2 . . . . . . . . 5119 1 815 . 1 1 78 78 LEU HD13 H 1 0.88 0.02 . 2 . . . . . . . . 5119 1 816 . 1 1 78 78 LEU HD21 H 1 0.89 0.02 . 2 . . . . . . . . 5119 1 817 . 1 1 78 78 LEU HD22 H 1 0.89 0.02 . 2 . . . . . . . . 5119 1 818 . 1 1 78 78 LEU HD23 H 1 0.89 0.02 . 2 . . . . . . . . 5119 1 819 . 1 1 78 78 LEU CD1 C 13 25.8 0.1 . 1 . . . . . . . . 5119 1 820 . 1 1 78 78 LEU CD2 C 13 23.0 0.1 . 1 . . . . . . . . 5119 1 821 . 1 1 79 79 LEU N N 15 118.3 0.1 . 1 . . . . . . . . 5119 1 822 . 1 1 79 79 LEU H H 1 8.09 0.02 . 1 . . . . . . . . 5119 1 823 . 1 1 79 79 LEU CA C 13 57.7 0.1 . 1 . . . . . . . . 5119 1 824 . 1 1 79 79 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 5119 1 825 . 1 1 79 79 LEU CB C 13 42.5 0.1 . 1 . . . . . . . . 5119 1 826 . 1 1 79 79 LEU HB2 H 1 1.75 0.02 . 2 . . . . . . . . 5119 1 827 . 1 1 79 79 LEU HB3 H 1 1.49 0.02 . 2 . . . . . . . . 5119 1 828 . 1 1 79 79 LEU CG C 13 26.8 0.1 . 1 . . . . . . . . 5119 1 829 . 1 1 79 79 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . 5119 1 830 . 1 1 79 79 LEU HD11 H 1 0.82 0.02 . 2 . . . . . . . . 5119 1 831 . 1 1 79 79 LEU HD12 H 1 0.82 0.02 . 2 . . . . . . . . 5119 1 832 . 1 1 79 79 LEU HD13 H 1 0.82 0.02 . 2 . . . . . . . . 5119 1 833 . 1 1 79 79 LEU HD21 H 1 0.87 0.02 . 2 . . . . . . . . 5119 1 834 . 1 1 79 79 LEU HD22 H 1 0.87 0.02 . 2 . . . . . . . . 5119 1 835 . 1 1 79 79 LEU HD23 H 1 0.87 0.02 . 2 . . . . . . . . 5119 1 836 . 1 1 79 79 LEU CD1 C 13 24.4 0.1 . 1 . . . . . . . . 5119 1 837 . 1 1 79 79 LEU CD2 C 13 24.7 0.1 . 1 . . . . . . . . 5119 1 838 . 1 1 80 80 TYR N N 15 115.5 0.1 . 1 . . . . . . . . 5119 1 839 . 1 1 80 80 TYR H H 1 8.15 0.02 . 1 . . . . . . . . 5119 1 840 . 1 1 80 80 TYR CA C 13 60.0 0.1 . 1 . . . . . . . . 5119 1 841 . 1 1 80 80 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 5119 1 842 . 1 1 80 80 TYR CB C 13 39.0 0.1 . 1 . . . . . . . . 5119 1 843 . 1 1 80 80 TYR HB2 H 1 3.17 0.02 . 2 . . . . . . . . 5119 1 844 . 1 1 80 80 TYR HB3 H 1 3.04 0.02 . 2 . . . . . . . . 5119 1 845 . 1 1 80 80 TYR HD1 H 1 7.21 0.02 . 1 . . . . . . . . 5119 1 846 . 1 1 80 80 TYR HD2 H 1 7.21 0.02 . 1 . . . . . . . . 5119 1 847 . 1 1 80 80 TYR HE1 H 1 6.73 0.02 . 1 . . . . . . . . 5119 1 848 . 1 1 80 80 TYR HE2 H 1 6.73 0.02 . 1 . . . . . . . . 5119 1 849 . 1 1 81 81 ALA N N 15 120.3 0.1 . 1 . . . . . . . . 5119 1 850 . 1 1 81 81 ALA H H 1 8.24 0.02 . 1 . . . . . . . . 5119 1 851 . 1 1 81 81 ALA CA C 13 52.3 0.1 . 1 . . . . . . . . 5119 1 852 . 1 1 81 81 ALA HA H 1 4.40 0.02 . 1 . . . . . . . . 5119 1 853 . 1 1 81 81 ALA HB1 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 854 . 1 1 81 81 ALA HB2 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 855 . 1 1 81 81 ALA HB3 H 1 1.50 0.02 . 1 . . . . . . . . 5119 1 856 . 1 1 81 81 ALA CB C 13 18.8 0.1 . 1 . . . . . . . . 5119 1 857 . 1 1 82 82 ASN N N 15 115.8 0.1 . 1 . . . . . . . . 5119 1 858 . 1 1 82 82 ASN H H 1 7.59 0.02 . 1 . . . . . . . . 5119 1 859 . 1 1 82 82 ASN CA C 13 51.6 0.1 . 1 . . . . . . . . 5119 1 860 . 1 1 82 82 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . 5119 1 861 . 1 1 82 82 ASN CB C 13 39.2 0.1 . 1 . . . . . . . . 5119 1 862 . 1 1 82 82 ASN HB2 H 1 3.06 0.02 . 2 . . . . . . . . 5119 1 863 . 1 1 82 82 ASN HB3 H 1 2.89 0.02 . 2 . . . . . . . . 5119 1 864 . 1 1 82 82 ASN ND2 N 15 109.2 0.1 . 1 . . . . . . . . 5119 1 865 . 1 1 82 82 ASN HD21 H 1 7.87 0.02 . 2 . . . . . . . . 5119 1 866 . 1 1 82 82 ASN HD22 H 1 6.51 0.02 . 2 . . . . . . . . 5119 1 867 . 1 1 83 83 PRO CD C 13 50.2 0.1 . 1 . . . . . . . . 5119 1 868 . 1 1 83 83 PRO CA C 13 64.0 0.1 . 1 . . . . . . . . 5119 1 869 . 1 1 83 83 PRO HA H 1 4.39 0.02 . 1 . . . . . . . . 5119 1 870 . 1 1 83 83 PRO CB C 13 31.7 0.1 . 1 . . . . . . . . 5119 1 871 . 1 1 83 83 PRO HB2 H 1 1.55 0.02 . 2 . . . . . . . . 5119 1 872 . 1 1 83 83 PRO HB3 H 1 2.12 0.02 . 2 . . . . . . . . 5119 1 873 . 1 1 83 83 PRO CG C 13 26.5 0.1 . 1 . . . . . . . . 5119 1 874 . 1 1 83 83 PRO HG2 H 1 1.83 0.02 . 2 . . . . . . . . 5119 1 875 . 1 1 83 83 PRO HG3 H 1 1.43 0.02 . 2 . . . . . . . . 5119 1 876 . 1 1 83 83 PRO HD2 H 1 3.66 0.02 . 2 . . . . . . . . 5119 1 877 . 1 1 83 83 PRO HD3 H 1 3.92 0.02 . 2 . . . . . . . . 5119 1 878 . 1 1 84 84 PHE N N 15 115.5 0.1 . 1 . . . . . . . . 5119 1 879 . 1 1 84 84 PHE H H 1 8.10 0.02 . 1 . . . . . . . . 5119 1 880 . 1 1 84 84 PHE CA C 13 58.9 0.1 . 1 . . . . . . . . 5119 1 881 . 1 1 84 84 PHE HA H 1 4.48 0.02 . 1 . . . . . . . . 5119 1 882 . 1 1 84 84 PHE CB C 13 38.5 0.1 . 1 . . . . . . . . 5119 1 883 . 1 1 84 84 PHE HB2 H 1 3.29 0.02 . 2 . . . . . . . . 5119 1 884 . 1 1 84 84 PHE HB3 H 1 3.09 0.02 . 2 . . . . . . . . 5119 1 885 . 1 1 84 84 PHE HE1 H 1 7.31 0.02 . 1 . . . . . . . . 5119 1 886 . 1 1 84 84 PHE HE2 H 1 7.31 0.02 . 1 . . . . . . . . 5119 1 887 . 1 1 85 85 VAL N N 15 117.3 0.1 . 1 . . . . . . . . 5119 1 888 . 1 1 85 85 VAL H H 1 7.47 0.02 . 1 . . . . . . . . 5119 1 889 . 1 1 85 85 VAL CA C 13 64.0 0.1 . 1 . . . . . . . . 5119 1 890 . 1 1 85 85 VAL HA H 1 3.92 0.02 . 1 . . . . . . . . 5119 1 891 . 1 1 85 85 VAL CB C 13 32.2 0.1 . 1 . . . . . . . . 5119 1 892 . 1 1 85 85 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . 5119 1 893 . 1 1 85 85 VAL HG11 H 1 1.05 0.02 . 2 . . . . . . . . 5119 1 894 . 1 1 85 85 VAL HG12 H 1 1.05 0.02 . 2 . . . . . . . . 5119 1 895 . 1 1 85 85 VAL HG13 H 1 1.05 0.02 . 2 . . . . . . . . 5119 1 896 . 1 1 85 85 VAL HG21 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 897 . 1 1 85 85 VAL HG22 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 898 . 1 1 85 85 VAL HG23 H 1 1.00 0.02 . 2 . . . . . . . . 5119 1 899 . 1 1 85 85 VAL CG1 C 13 21.6 0.1 . 1 . . . . . . . . 5119 1 900 . 1 1 85 85 VAL CG2 C 13 21.1 0.1 . 1 . . . . . . . . 5119 1 901 . 1 1 86 86 GLY N N 15 107.5 0.1 . 1 . . . . . . . . 5119 1 902 . 1 1 86 86 GLY H H 1 8.18 0.02 . 1 . . . . . . . . 5119 1 903 . 1 1 86 86 GLY CA C 13 45.8 0.1 . 1 . . . . . . . . 5119 1 904 . 1 1 86 86 GLY HA2 H 1 3.98 0.02 . 2 . . . . . . . . 5119 1 905 . 1 1 86 86 GLY HA3 H 1 3.86 0.02 . 2 . . . . . . . . 5119 1 906 . 1 1 87 87 LEU N N 15 118.6 0.1 . 1 . . . . . . . . 5119 1 907 . 1 1 87 87 LEU H H 1 7.77 0.02 . 1 . . . . . . . . 5119 1 908 . 1 1 87 87 LEU CA C 13 55.8 0.1 . 1 . . . . . . . . 5119 1 909 . 1 1 87 87 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . 5119 1 910 . 1 1 87 87 LEU CB C 13 42.7 0.1 . 1 . . . . . . . . 5119 1 911 . 1 1 87 87 LEU HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5119 1 912 . 1 1 87 87 LEU HB3 H 1 1.66 0.02 . 2 . . . . . . . . 5119 1 913 . 1 1 87 87 LEU CG C 13 27.2 0.1 . 1 . . . . . . . . 5119 1 914 . 1 1 87 87 LEU HG H 1 1.73 0.02 . 1 . . . . . . . . 5119 1 915 . 1 1 87 87 LEU HD11 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 916 . 1 1 87 87 LEU HD12 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 917 . 1 1 87 87 LEU HD13 H 1 0.99 0.02 . 2 . . . . . . . . 5119 1 918 . 1 1 87 87 LEU HD21 H 1 0.92 0.02 . 2 . . . . . . . . 5119 1 919 . 1 1 87 87 LEU HD22 H 1 0.92 0.02 . 2 . . . . . . . . 5119 1 920 . 1 1 87 87 LEU HD23 H 1 0.92 0.02 . 2 . . . . . . . . 5119 1 921 . 1 1 87 87 LEU CD1 C 13 25.4 0.1 . 1 . . . . . . . . 5119 1 922 . 1 1 87 87 LEU CD2 C 13 23.5 0.1 . 1 . . . . . . . . 5119 1 923 . 1 1 88 88 LEU N N 15 117.3 0.1 . 1 . . . . . . . . 5119 1 924 . 1 1 88 88 LEU H H 1 7.77 0.02 . 1 . . . . . . . . 5119 1 925 . 1 1 88 88 LEU CA C 13 54.7 0.1 . 1 . . . . . . . . 5119 1 926 . 1 1 88 88 LEU HA H 1 4.41 0.02 . 1 . . . . . . . . 5119 1 927 . 1 1 88 88 LEU CB C 13 42.7 0.1 . 1 . . . . . . . . 5119 1 928 . 1 1 88 88 LEU HB2 H 1 1.76 0.02 . 2 . . . . . . . . 5119 1 929 . 1 1 88 88 LEU HB3 H 1 1.68 0.02 . 2 . . . . . . . . 5119 1 930 . 1 1 88 88 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 5119 1 931 . 1 1 88 88 LEU HG H 1 1.71 0.02 . 1 . . . . . . . . 5119 1 932 . 1 1 88 88 LEU HD11 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 933 . 1 1 88 88 LEU HD12 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 934 . 1 1 88 88 LEU HD13 H 1 0.94 0.02 . 2 . . . . . . . . 5119 1 935 . 1 1 88 88 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . 5119 1 936 . 1 1 88 88 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . 5119 1 937 . 1 1 88 88 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . 5119 1 938 . 1 1 88 88 LEU CD1 C 13 25.1 0.1 . 1 . . . . . . . . 5119 1 939 . 1 1 88 88 LEU CD2 C 13 23.0 0.1 . 1 . . . . . . . . 5119 1 940 . 1 1 89 89 GLY N N 15 112.3 0.1 . 1 . . . . . . . . 5119 1 941 . 1 1 89 89 GLY H H 1 7.51 0.02 . 1 . . . . . . . . 5119 1 942 . 1 1 89 89 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 5119 1 943 . 1 1 89 89 GLY HA2 H 1 3.79 0.02 . 2 . . . . . . . . 5119 1 944 . 1 1 89 89 GLY HA3 H 1 3.74 0.02 . 2 . . . . . . . . 5119 1 stop_ save_