data_4446 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4446 _Entry.Title ; NMR solution structure of a novel thioredoxin from Bacillus acidocaldarius: possible determinants of protein stability. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-25 _Entry.Accession_date 1999-10-26 _Entry.Last_release_date 2000-03-10 _Entry.Original_release_date 2000-03-10 _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 Giuseppe Nicastro . . . 4446 2 Cesira 'de Chiara' . . . 4446 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4446 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 747 4446 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-03-10 1999-10-25 original author . 4446 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4446 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR solution structure of a novel thioredoxin from Bacillus acidocaldarius: possible determinants of protein stability. ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European journal of Biochemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Giuseppe Nicastro . . . 4446 1 2 Cesira 'de Chiara' . . . 4446 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'electrostatic interactions' 4446 1 'NMR spectroscopy' 4446 1 'solution structure' 4446 1 thermostability 4446 1 thioredoxin 4446 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4446 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9359865 _Citation.Full_citation 'Bartolucci et al. (1997)Biochem. J. 328, 277-285' _Citation.Title 'Thioredoxin from Bacillus acidocaldarius: characterization, high-level expression in Escherichia coli and molecular modelling.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume '328 ( Pt 1)' _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0264-6021 _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 277 _Citation.Page_last 285 _Citation.Year 1997 _Citation.Details ; The thioredoxin (Trx) from Bacillus acidocaldarius (BacTrx) was purified to homogeneity by anion-exchange chromatography and gel-filtration chromatography, based on its ability to catalyse the dithiothreitol-dependent reduction of bovine insulin disulphides. The protein has a molecular mass of 11577 Da, determined by electrospray mass spectrometry, a pI of 4.2, and its primary structure was obtained by automated Edman degradation after cleavage with trypsin and cyanogen bromide. The sequences of known bacterial Trxs were aligned at the active site: BacTrx has an identity ranging from 45 to 53% with all sequences except that of the unusual Anabaena strain 7120 Trx (37% identity). The gene coding for BacTrx was isolated by a strategy based on PCR gene amplification and cloned in a plasmid downstream of a lac-derived promoter sequence; the recombinant clone was used as the expression vector for Escherichia coli. The expression was optimized by varying both the time of cell growth and the time of exposure to the inducer isopropyl beta-d-thiogalactoside; expressed BacTrx represents approx. 5% of the total cytosolic protein. CD spectra and differential scanning calorimetry measurements demonstrated that BacTrx is endowed with a higher conformational heat stability than the Trx from E. coli. Nanogravimetry experiments showed a lower content of bound water in BacTrx than in E. coli Trx, and a transition temperature approx. 10 degrees C higher for BacTrx. The three-dimensional model of the oxidized form of BacTrx was constructed by a comparative molecular modelling technique, using E. coli Trx and Anabaena strain 7120 Trx as reference proteins. Increased networks of ion-pairs and shorter loops emerged as major features of the BacTrx structure compared with those of the template proteins. The findings are discussed in the light of the current knowledge about molecular determinants of protein stability. ; 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 S Bartolucci S. . . 4446 2 2 A Guagliardi A. . . 4446 2 3 E Pedone E. . . 4446 2 4 D 'De Pascale' D. . . 4446 2 5 R Cannio R. . . 4446 2 6 L Camardella L. . . 4446 2 7 M Rossi M. . . 4446 2 8 G Nicastro G. . . 4446 2 9 C 'de Chiara' C. . . 4446 2 10 P Facci P. . . 4446 2 11 G Mascetti G. . . 4446 2 12 C Nicolini C. . . 4446 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_thioredoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode thioredoxin _Assembly.Entry_ID 4446 _Assembly.ID 1 _Assembly.Name thioredoxin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4446 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 thioredoxin 1 $Bactrx . . yes native . . . . . 4446 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 4446 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID thioredoxin abbreviation 4446 1 thioredoxin system 4446 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'disulfide-containing redox protein' 4446 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bactrx _Entity.Sf_category entity _Entity.Sf_framecode Bactrx _Entity.Entry_ID 4446 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Thioredoxin from Bacillus acidocaldarius' _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 ; ATMTLTDANFQQAIQGDKPV LVDFWAAWCGPCRMMAPVLE EFAEAHADKVTVAKLNVDEN PETTSQFGIMSIPTLILFKG GRPVKQLIGYQPKEQLEAQL ADVLQ ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11577 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1NSW . "The Crystal Structure Of The K18g Mutant Of The Thioredoxin From Alicyclobacillus Acidocaldarius" . . . . . 100.00 105 99.05 99.05 3.12e-69 . . . . 4446 1 2 no PDB 1NW2 . "The Crystal Structure Of The Mutant R82e Of Thioredoxin From Alicyclobacillus Acidocaldarius" . . . . . 100.00 105 99.05 99.05 2.68e-69 . . . . 4446 1 3 no PDB 1QUW . "Solution Structure Of The Thioredoxin From Bacillus Acidocaldarius" . . . . . 100.00 105 100.00 100.00 2.96e-70 . . . . 4446 1 4 no PDB 1RQM . "Solution Structure Of The K18gR82E ALICYCLOBACILLUS Acidocaldarius Thioredoxin Mutant" . . . . . 100.00 105 98.10 98.10 2.62e-68 . . . . 4446 1 5 no GB ACV57898 . "thioredoxin [Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446]" . . . . . 100.00 106 100.00 100.00 2.32e-70 . . . . 4446 1 6 no GB AEJ42820 . "thioredoxin [Alicyclobacillus acidocaldarius subsp. acidocaldarius Tc-4-1]" . . . . . 98.10 103 99.03 100.00 2.09e-68 . . . . 4446 1 7 no GB EED08563 . "thioredoxin [Alicyclobacillus acidocaldarius LAA1]" . . . . . 100.00 106 98.10 98.10 1.83e-68 . . . . 4446 1 8 no REF WP_008336730 . "thioredoxin [Alicyclobacillus acidocaldarius]" . . . . . 100.00 106 98.10 98.10 1.83e-68 . . . . 4446 1 9 no REF WP_012810252 . "thioredoxin [Alicyclobacillus acidocaldarius]" . . . . . 100.00 106 100.00 100.00 2.32e-70 . . . . 4446 1 10 no REF WP_041695007 . "thioredoxin [Alicyclobacillus acidocaldarius]" . . . . . 100.00 106 99.05 100.00 7.72e-70 . . . . 4446 1 11 no SP P80579 . "RecName: Full=Thioredoxin; Short=Trx" . . . . . 100.00 105 100.00 100.00 2.96e-70 . . . . 4446 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Bactrx abbreviation 4446 1 'Thioredoxin from Bacillus acidocaldarius' common 4446 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 . ALA . 4446 1 2 . THR . 4446 1 3 . MET . 4446 1 4 . THR . 4446 1 5 . LEU . 4446 1 6 . THR . 4446 1 7 . ASP . 4446 1 8 . ALA . 4446 1 9 . ASN . 4446 1 10 . PHE . 4446 1 11 . GLN . 4446 1 12 . GLN . 4446 1 13 . ALA . 4446 1 14 . ILE . 4446 1 15 . GLN . 4446 1 16 . GLY . 4446 1 17 . ASP . 4446 1 18 . LYS . 4446 1 19 . PRO . 4446 1 20 . VAL . 4446 1 21 . LEU . 4446 1 22 . VAL . 4446 1 23 . ASP . 4446 1 24 . PHE . 4446 1 25 . TRP . 4446 1 26 . ALA . 4446 1 27 . ALA . 4446 1 28 . TRP . 4446 1 29 . CYS . 4446 1 30 . GLY . 4446 1 31 . PRO . 4446 1 32 . CYS . 4446 1 33 . ARG . 4446 1 34 . MET . 4446 1 35 . MET . 4446 1 36 . ALA . 4446 1 37 . PRO . 4446 1 38 . VAL . 4446 1 39 . LEU . 4446 1 40 . GLU . 4446 1 41 . GLU . 4446 1 42 . PHE . 4446 1 43 . ALA . 4446 1 44 . GLU . 4446 1 45 . ALA . 4446 1 46 . HIS . 4446 1 47 . ALA . 4446 1 48 . ASP . 4446 1 49 . LYS . 4446 1 50 . VAL . 4446 1 51 . THR . 4446 1 52 . VAL . 4446 1 53 . ALA . 4446 1 54 . LYS . 4446 1 55 . LEU . 4446 1 56 . ASN . 4446 1 57 . VAL . 4446 1 58 . ASP . 4446 1 59 . GLU . 4446 1 60 . ASN . 4446 1 61 . PRO . 4446 1 62 . GLU . 4446 1 63 . THR . 4446 1 64 . THR . 4446 1 65 . SER . 4446 1 66 . GLN . 4446 1 67 . PHE . 4446 1 68 . GLY . 4446 1 69 . ILE . 4446 1 70 . MET . 4446 1 71 . SER . 4446 1 72 . ILE . 4446 1 73 . PRO . 4446 1 74 . THR . 4446 1 75 . LEU . 4446 1 76 . ILE . 4446 1 77 . LEU . 4446 1 78 . PHE . 4446 1 79 . LYS . 4446 1 80 . GLY . 4446 1 81 . GLY . 4446 1 82 . ARG . 4446 1 83 . PRO . 4446 1 84 . VAL . 4446 1 85 . LYS . 4446 1 86 . GLN . 4446 1 87 . LEU . 4446 1 88 . ILE . 4446 1 89 . GLY . 4446 1 90 . TYR . 4446 1 91 . GLN . 4446 1 92 . PRO . 4446 1 93 . LYS . 4446 1 94 . GLU . 4446 1 95 . GLN . 4446 1 96 . LEU . 4446 1 97 . GLU . 4446 1 98 . ALA . 4446 1 99 . GLN . 4446 1 100 . LEU . 4446 1 101 . ALA . 4446 1 102 . ASP . 4446 1 103 . VAL . 4446 1 104 . LEU . 4446 1 105 . GLN . 4446 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 . ALA 1 1 4446 1 . THR 2 2 4446 1 . MET 3 3 4446 1 . THR 4 4 4446 1 . LEU 5 5 4446 1 . THR 6 6 4446 1 . ASP 7 7 4446 1 . ALA 8 8 4446 1 . ASN 9 9 4446 1 . PHE 10 10 4446 1 . GLN 11 11 4446 1 . GLN 12 12 4446 1 . ALA 13 13 4446 1 . ILE 14 14 4446 1 . GLN 15 15 4446 1 . GLY 16 16 4446 1 . ASP 17 17 4446 1 . LYS 18 18 4446 1 . PRO 19 19 4446 1 . VAL 20 20 4446 1 . LEU 21 21 4446 1 . VAL 22 22 4446 1 . ASP 23 23 4446 1 . PHE 24 24 4446 1 . TRP 25 25 4446 1 . ALA 26 26 4446 1 . ALA 27 27 4446 1 . TRP 28 28 4446 1 . CYS 29 29 4446 1 . GLY 30 30 4446 1 . PRO 31 31 4446 1 . CYS 32 32 4446 1 . ARG 33 33 4446 1 . MET 34 34 4446 1 . MET 35 35 4446 1 . ALA 36 36 4446 1 . PRO 37 37 4446 1 . VAL 38 38 4446 1 . LEU 39 39 4446 1 . GLU 40 40 4446 1 . GLU 41 41 4446 1 . PHE 42 42 4446 1 . ALA 43 43 4446 1 . GLU 44 44 4446 1 . ALA 45 45 4446 1 . HIS 46 46 4446 1 . ALA 47 47 4446 1 . ASP 48 48 4446 1 . LYS 49 49 4446 1 . VAL 50 50 4446 1 . THR 51 51 4446 1 . VAL 52 52 4446 1 . ALA 53 53 4446 1 . LYS 54 54 4446 1 . LEU 55 55 4446 1 . ASN 56 56 4446 1 . VAL 57 57 4446 1 . ASP 58 58 4446 1 . GLU 59 59 4446 1 . ASN 60 60 4446 1 . PRO 61 61 4446 1 . GLU 62 62 4446 1 . THR 63 63 4446 1 . THR 64 64 4446 1 . SER 65 65 4446 1 . GLN 66 66 4446 1 . PHE 67 67 4446 1 . GLY 68 68 4446 1 . ILE 69 69 4446 1 . MET 70 70 4446 1 . SER 71 71 4446 1 . ILE 72 72 4446 1 . PRO 73 73 4446 1 . THR 74 74 4446 1 . LEU 75 75 4446 1 . ILE 76 76 4446 1 . LEU 77 77 4446 1 . PHE 78 78 4446 1 . LYS 79 79 4446 1 . GLY 80 80 4446 1 . GLY 81 81 4446 1 . ARG 82 82 4446 1 . PRO 83 83 4446 1 . VAL 84 84 4446 1 . LYS 85 85 4446 1 . GLN 86 86 4446 1 . LEU 87 87 4446 1 . ILE 88 88 4446 1 . GLY 89 89 4446 1 . TYR 90 90 4446 1 . GLN 91 91 4446 1 . PRO 92 92 4446 1 . LYS 93 93 4446 1 . GLU 94 94 4446 1 . GLN 95 95 4446 1 . LEU 96 96 4446 1 . GLU 97 97 4446 1 . ALA 98 98 4446 1 . GLN 99 99 4446 1 . LEU 100 100 4446 1 . ALA 101 101 4446 1 . ASP 102 102 4446 1 . VAL 103 103 4446 1 . LEU 104 104 4446 1 . GLN 105 105 4446 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 4446 _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 $Bactrx . 1388 . . 'Alicyclobacillus acidocaldarius' 'Bacillus acidocaldarius' . . Eubacteria . Alicyclobacillus acidocaldarius . . . . . . . . . . . . . . pTrc99A-pUC18Smal/BAP . . . . . . 4446 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 4446 _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 $Bactrx . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4446 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4446 _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 'Thioredoxin from Bacillus acidocaldarius' . . . 1 $Bactrx . . 1.2 1.1 1.3 mM . . . . 4446 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4446 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4446 _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 'ionic strength' 50 . mM 4446 1 pH 5.8 0.2 n/a 4446 1 temperature 300 1 K 4446 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4446 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peaks assignments' 4446 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4446 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4446 _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 Varian Unity . 600 . . . 4446 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 4446 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 4 NOESY-JR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 5 DQ-2D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 6 MQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 7 WG-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 8 WG-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 9 WG-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 1 10 3D-TOCSY-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4446 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 4446 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _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 4446 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4446 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4446 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name NOESY-JR _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 4446 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name DQ-2D _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 4446 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name MQF-COSY _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 4446 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name WG-COSY _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 4446 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name WG-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4446 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name WG-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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4446 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 3D-TOCSY-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_ #################### # 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 4446 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . . . . . 4446 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4446 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY . . . 4446 1 2 TOCSY . . . 4446 1 3 NOESY . . . 4446 1 4 NOESY-JR . . . 4446 1 5 DQ-2D . . . 4446 1 6 MQF-COSY . . . 4446 1 7 WG-COSY . . . 4446 1 8 WG-TOCSY . . . 4446 1 9 WG-NOESY . . . 4446 1 10 3D-TOCSY-NOESY . . . 4446 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.25 . . . . . . . . . . . 4446 1 2 . 1 1 1 1 ALA HB1 H 1 1.58 . . . . . . . . . . . 4446 1 3 . 1 1 1 1 ALA HB2 H 1 1.58 . . . . . . . . . . . 4446 1 4 . 1 1 1 1 ALA HB3 H 1 1.58 . . . . . . . . . . . 4446 1 5 . 1 1 2 2 THR H H 1 8.72 . . . . . . . . . . . 4446 1 6 . 1 1 2 2 THR HA H 1 4.59 . . . . . . . . . . . 4446 1 7 . 1 1 2 2 THR HB H 1 3.90 . . . . . . . . . . . 4446 1 8 . 1 1 2 2 THR HG21 H 1 1.00 . . . . . . . . . . . 4446 1 9 . 1 1 2 2 THR HG22 H 1 1.00 . . . . . . . . . . . 4446 1 10 . 1 1 2 2 THR HG23 H 1 1.00 . . . . . . . . . . . 4446 1 11 . 1 1 3 3 MET H H 1 8.67 . . . . . . . . . . . 4446 1 12 . 1 1 3 3 MET HA H 1 4.67 . . . . . . . . . . . 4446 1 13 . 1 1 3 3 MET HB2 H 1 1.97 . . . . . . . . . . . 4446 1 14 . 1 1 3 3 MET HB3 H 1 1.97 . . . . . . . . . . . 4446 1 15 . 1 1 3 3 MET HG2 H 1 2.51 . . . . . . . . . . . 4446 1 16 . 1 1 3 3 MET HG3 H 1 2.37 . . . . . . . . . . . 4446 1 17 . 1 1 3 3 MET HE1 H 1 2.03 . . . . . . . . . . . 4446 1 18 . 1 1 3 3 MET HE2 H 1 2.03 . . . . . . . . . . . 4446 1 19 . 1 1 3 3 MET HE3 H 1 2.03 . . . . . . . . . . . 4446 1 20 . 1 1 4 4 THR H H 1 8.90 . . . . . . . . . . . 4446 1 21 . 1 1 4 4 THR HA H 1 4.60 . . . . . . . . . . . 4446 1 22 . 1 1 4 4 THR HB H 1 4.11 . . . . . . . . . . . 4446 1 23 . 1 1 4 4 THR HG21 H 1 1.31 . . . . . . . . . . . 4446 1 24 . 1 1 4 4 THR HG22 H 1 1.31 . . . . . . . . . . . 4446 1 25 . 1 1 4 4 THR HG23 H 1 1.31 . . . . . . . . . . . 4446 1 26 . 1 1 5 5 LEU H H 1 9.03 . . . . . . . . . . . 4446 1 27 . 1 1 5 5 LEU HA H 1 5.22 . . . . . . . . . . . 4446 1 28 . 1 1 5 5 LEU HB2 H 1 1.68 . . . . . . . . . . . 4446 1 29 . 1 1 5 5 LEU HB3 H 1 1.53 . . . . . . . . . . . 4446 1 30 . 1 1 5 5 LEU HG H 1 1.48 . . . . . . . . . . . 4446 1 31 . 1 1 5 5 LEU HD11 H 1 0.68 . . . . . . . . . . . 4446 1 32 . 1 1 5 5 LEU HD12 H 1 0.68 . . . . . . . . . . . 4446 1 33 . 1 1 5 5 LEU HD13 H 1 0.68 . . . . . . . . . . . 4446 1 34 . 1 1 5 5 LEU HD21 H 1 0.47 . . . . . . . . . . . 4446 1 35 . 1 1 5 5 LEU HD22 H 1 0.47 . . . . . . . . . . . 4446 1 36 . 1 1 5 5 LEU HD23 H 1 0.47 . . . . . . . . . . . 4446 1 37 . 1 1 6 6 THR H H 1 8.97 . . . . . . . . . . . 4446 1 38 . 1 1 6 6 THR HA H 1 4.71 . . . . . . . . . . . 4446 1 39 . 1 1 6 6 THR HB H 1 4.40 . . . . . . . . . . . 4446 1 40 . 1 1 6 6 THR HG21 H 1 1.21 . . . . . . . . . . . 4446 1 41 . 1 1 6 6 THR HG22 H 1 1.21 . . . . . . . . . . . 4446 1 42 . 1 1 6 6 THR HG23 H 1 1.21 . . . . . . . . . . . 4446 1 43 . 1 1 7 7 ASP H H 1 8.78 . . . . . . . . . . . 4446 1 44 . 1 1 7 7 ASP HA H 1 3.84 . . . . . . . . . . . 4446 1 45 . 1 1 7 7 ASP HB2 H 1 2.79 . . . . . . . . . . . 4446 1 46 . 1 1 7 7 ASP HB3 H 1 2.62 . . . . . . . . . . . 4446 1 47 . 1 1 8 8 ALA H H 1 8.01 . . . . . . . . . . . 4446 1 48 . 1 1 8 8 ALA HA H 1 4.35 . . . . . . . . . . . 4446 1 49 . 1 1 8 8 ALA HB1 H 1 1.43 . . . . . . . . . . . 4446 1 50 . 1 1 8 8 ALA HB2 H 1 1.43 . . . . . . . . . . . 4446 1 51 . 1 1 8 8 ALA HB3 H 1 1.43 . . . . . . . . . . . 4446 1 52 . 1 1 9 9 ASN H H 1 7.64 . . . . . . . . . . . 4446 1 53 . 1 1 9 9 ASN HA H 1 5.08 . . . . . . . . . . . 4446 1 54 . 1 1 9 9 ASN HB2 H 1 3.30 . . . . . . . . . . . 4446 1 55 . 1 1 9 9 ASN HB3 H 1 2.61 . . . . . . . . . . . 4446 1 56 . 1 1 9 9 ASN HD21 H 1 6.31 . . . . . . . . . . . 4446 1 57 . 1 1 9 9 ASN HD22 H 1 7.33 . . . . . . . . . . . 4446 1 58 . 1 1 10 10 PHE H H 1 8.14 . . . . . . . . . . . 4446 1 59 . 1 1 10 10 PHE HA H 1 3.77 . . . . . . . . . . . 4446 1 60 . 1 1 10 10 PHE HB2 H 1 3.02 . . . . . . . . . . . 4446 1 61 . 1 1 10 10 PHE HB3 H 1 3.39 . . . . . . . . . . . 4446 1 62 . 1 1 10 10 PHE HD1 H 1 6.90 . . . . . . . . . . . 4446 1 63 . 1 1 10 10 PHE HD2 H 1 6.90 . . . . . . . . . . . 4446 1 64 . 1 1 10 10 PHE HE1 H 1 6.78 . . . . . . . . . . . 4446 1 65 . 1 1 10 10 PHE HE2 H 1 6.78 . . . . . . . . . . . 4446 1 66 . 1 1 10 10 PHE HZ H 1 6.56 . . . . . . . . . . . 4446 1 67 . 1 1 11 11 GLN H H 1 8.56 . . . . . . . . . . . 4446 1 68 . 1 1 11 11 GLN HA H 1 3.73 . . . . . . . . . . . 4446 1 69 . 1 1 11 11 GLN HB2 H 1 2.10 . . . . . . . . . . . 4446 1 70 . 1 1 11 11 GLN HB3 H 1 2.10 . . . . . . . . . . . 4446 1 71 . 1 1 11 11 GLN HG2 H 1 2.58 . . . . . . . . . . . 4446 1 72 . 1 1 11 11 GLN HG3 H 1 2.58 . . . . . . . . . . . 4446 1 73 . 1 1 11 11 GLN HE21 H 1 6.94 . . . . . . . . . . . 4446 1 74 . 1 1 11 11 GLN HE22 H 1 7.76 . . . . . . . . . . . 4446 1 75 . 1 1 12 12 GLN H H 1 7.87 . . . . . . . . . . . 4446 1 76 . 1 1 12 12 GLN HA H 1 3.98 . . . . . . . . . . . 4446 1 77 . 1 1 12 12 GLN HB2 H 1 2.07 . . . . . . . . . . . 4446 1 78 . 1 1 12 12 GLN HB3 H 1 2.07 . . . . . . . . . . . 4446 1 79 . 1 1 12 12 GLN HG2 H 1 2.39 . . . . . . . . . . . 4446 1 80 . 1 1 12 12 GLN HG3 H 1 2.39 . . . . . . . . . . . 4446 1 81 . 1 1 13 13 ALA H H 1 7.60 . . . . . . . . . . . 4446 1 82 . 1 1 13 13 ALA HA H 1 4.00 . . . . . . . . . . . 4446 1 83 . 1 1 13 13 ALA HB1 H 1 1.22 . . . . . . . . . . . 4446 1 84 . 1 1 13 13 ALA HB2 H 1 1.22 . . . . . . . . . . . 4446 1 85 . 1 1 13 13 ALA HB3 H 1 1.22 . . . . . . . . . . . 4446 1 86 . 1 1 14 14 ILE H H 1 6.94 . . . . . . . . . . . 4446 1 87 . 1 1 14 14 ILE HA H 1 4.00 . . . . . . . . . . . 4446 1 88 . 1 1 14 14 ILE HB H 1 1.49 . . . . . . . . . . . 4446 1 89 . 1 1 14 14 ILE HG12 H 1 0.87 . . . . . . . . . . . 4446 1 90 . 1 1 14 14 ILE HG13 H 1 0.87 . . . . . . . . . . . 4446 1 91 . 1 1 14 14 ILE HD11 H 1 0.37 . . . . . . . . . . . 4446 1 92 . 1 1 14 14 ILE HD12 H 1 0.37 . . . . . . . . . . . 4446 1 93 . 1 1 14 14 ILE HD13 H 1 0.37 . . . . . . . . . . . 4446 1 94 . 1 1 15 15 GLN H H 1 6.95 . . . . . . . . . . . 4446 1 95 . 1 1 15 15 GLN HA H 1 4.20 . . . . . . . . . . . 4446 1 96 . 1 1 15 15 GLN HB2 H 1 1.93 . . . . . . . . . . . 4446 1 97 . 1 1 15 15 GLN HB3 H 1 1.93 . . . . . . . . . . . 4446 1 98 . 1 1 15 15 GLN HG2 H 1 2.51 . . . . . . . . . . . 4446 1 99 . 1 1 15 15 GLN HG3 H 1 2.51 . . . . . . . . . . . 4446 1 100 . 1 1 16 16 GLY H H 1 7.77 . . . . . . . . . . . 4446 1 101 . 1 1 16 16 GLY HA2 H 1 4.08 . . . . . . . . . . . 4446 1 102 . 1 1 16 16 GLY HA3 H 1 4.08 . . . . . . . . . . . 4446 1 103 . 1 1 17 17 ASP H H 1 8.27 . . . . . . . . . . . 4446 1 104 . 1 1 17 17 ASP HA H 1 4.48 . . . . . . . . . . . 4446 1 105 . 1 1 17 17 ASP HB2 H 1 2.70 . . . . . . . . . . . 4446 1 106 . 1 1 17 17 ASP HB3 H 1 2.64 . . . . . . . . . . . 4446 1 107 . 1 1 18 18 LYS H H 1 7.68 . . . . . . . . . . . 4446 1 108 . 1 1 18 18 LYS HA H 1 4.77 . . . . . . . . . . . 4446 1 109 . 1 1 18 18 LYS HB2 H 1 1.78 . . . . . . . . . . . 4446 1 110 . 1 1 18 18 LYS HB3 H 1 1.68 . . . . . . . . . . . 4446 1 111 . 1 1 18 18 LYS HG2 H 1 1.52 . . . . . . . . . . . 4446 1 112 . 1 1 18 18 LYS HG3 H 1 1.52 . . . . . . . . . . . 4446 1 113 . 1 1 18 18 LYS HD2 H 1 1.39 . . . . . . . . . . . 4446 1 114 . 1 1 18 18 LYS HD3 H 1 1.39 . . . . . . . . . . . 4446 1 115 . 1 1 18 18 LYS HE2 H 1 2.80 . . . . . . . . . . . 4446 1 116 . 1 1 18 18 LYS HE3 H 1 2.80 . . . . . . . . . . . 4446 1 117 . 1 1 19 19 PRO HA H 1 4.98 . . . . . . . . . . . 4446 1 118 . 1 1 19 19 PRO HB2 H 1 2.32 . . . . . . . . . . . 4446 1 119 . 1 1 19 19 PRO HB3 H 1 1.94 . . . . . . . . . . . 4446 1 120 . 1 1 19 19 PRO HG2 H 1 2.01 . . . . . . . . . . . 4446 1 121 . 1 1 19 19 PRO HG3 H 1 1.92 . . . . . . . . . . . 4446 1 122 . 1 1 19 19 PRO HD2 H 1 4.13 . . . . . . . . . . . 4446 1 123 . 1 1 19 19 PRO HD3 H 1 4.07 . . . . . . . . . . . 4446 1 124 . 1 1 20 20 VAL H H 1 8.48 . . . . . . . . . . . 4446 1 125 . 1 1 20 20 VAL HA H 1 4.98 . . . . . . . . . . . 4446 1 126 . 1 1 20 20 VAL HB H 1 1.82 . . . . . . . . . . . 4446 1 127 . 1 1 20 20 VAL HG11 H 1 0.89 . . . . . . . . . . . 4446 1 128 . 1 1 20 20 VAL HG12 H 1 0.89 . . . . . . . . . . . 4446 1 129 . 1 1 20 20 VAL HG13 H 1 0.89 . . . . . . . . . . . 4446 1 130 . 1 1 20 20 VAL HG21 H 1 0.57 . . . . . . . . . . . 4446 1 131 . 1 1 20 20 VAL HG22 H 1 0.57 . . . . . . . . . . . 4446 1 132 . 1 1 20 20 VAL HG23 H 1 0.57 . . . . . . . . . . . 4446 1 133 . 1 1 21 21 LEU H H 1 9.38 . . . . . . . . . . . 4446 1 134 . 1 1 21 21 LEU HA H 1 5.07 . . . . . . . . . . . 4446 1 135 . 1 1 21 21 LEU HB2 H 1 2.08 . . . . . . . . . . . 4446 1 136 . 1 1 21 21 LEU HB3 H 1 2.08 . . . . . . . . . . . 4446 1 137 . 1 1 21 21 LEU HG H 1 0.71 . . . . . . . . . . . 4446 1 138 . 1 1 21 21 LEU HD11 H 1 1.11 . . . . . . . . . . . 4446 1 139 . 1 1 21 21 LEU HD12 H 1 1.11 . . . . . . . . . . . 4446 1 140 . 1 1 21 21 LEU HD13 H 1 1.11 . . . . . . . . . . . 4446 1 141 . 1 1 21 21 LEU HD21 H 1 0.57 . . . . . . . . . . . 4446 1 142 . 1 1 21 21 LEU HD22 H 1 0.57 . . . . . . . . . . . 4446 1 143 . 1 1 21 21 LEU HD23 H 1 0.57 . . . . . . . . . . . 4446 1 144 . 1 1 22 22 VAL H H 1 9.43 . . . . . . . . . . . 4446 1 145 . 1 1 22 22 VAL HA H 1 4.43 . . . . . . . . . . . 4446 1 146 . 1 1 22 22 VAL HB H 1 2.24 . . . . . . . . . . . 4446 1 147 . 1 1 22 22 VAL HG11 H 1 0.81 . . . . . . . . . . . 4446 1 148 . 1 1 22 22 VAL HG12 H 1 0.81 . . . . . . . . . . . 4446 1 149 . 1 1 22 22 VAL HG13 H 1 0.81 . . . . . . . . . . . 4446 1 150 . 1 1 22 22 VAL HG21 H 1 0.20 . . . . . . . . . . . 4446 1 151 . 1 1 22 22 VAL HG22 H 1 0.20 . . . . . . . . . . . 4446 1 152 . 1 1 22 22 VAL HG23 H 1 0.20 . . . . . . . . . . . 4446 1 153 . 1 1 23 23 ASP H H 1 8.92 . . . . . . . . . . . 4446 1 154 . 1 1 23 23 ASP HA H 1 5.08 . . . . . . . . . . . 4446 1 155 . 1 1 23 23 ASP HB2 H 1 2.94 . . . . . . . . . . . 4446 1 156 . 1 1 23 23 ASP HB3 H 1 2.32 . . . . . . . . . . . 4446 1 157 . 1 1 24 24 PHE H H 1 9.41 . . . . . . . . . . . 4446 1 158 . 1 1 24 24 PHE HA H 1 5.40 . . . . . . . . . . . 4446 1 159 . 1 1 24 24 PHE HB2 H 1 3.43 . . . . . . . . . . . 4446 1 160 . 1 1 24 24 PHE HB3 H 1 2.65 . . . . . . . . . . . 4446 1 161 . 1 1 24 24 PHE HD1 H 1 7.36 . . . . . . . . . . . 4446 1 162 . 1 1 24 24 PHE HD2 H 1 7.36 . . . . . . . . . . . 4446 1 163 . 1 1 24 24 PHE HE1 H 1 6.98 . . . . . . . . . . . 4446 1 164 . 1 1 24 24 PHE HE2 H 1 6.98 . . . . . . . . . . . 4446 1 165 . 1 1 24 24 PHE HZ H 1 6.82 . . . . . . . . . . . 4446 1 166 . 1 1 25 25 TRP H H 1 8.40 . . . . . . . . . . . 4446 1 167 . 1 1 25 25 TRP HA H 1 5.07 . . . . . . . . . . . 4446 1 168 . 1 1 25 25 TRP HB2 H 1 3.08 . . . . . . . . . . . 4446 1 169 . 1 1 25 25 TRP HB3 H 1 2.95 . . . . . . . . . . . 4446 1 170 . 1 1 25 25 TRP HD1 H 1 7.31 . . . . . . . . . . . 4446 1 171 . 1 1 25 25 TRP HE1 H 1 10.76 . . . . . . . . . . . 4446 1 172 . 1 1 25 25 TRP HE3 H 1 7.06 . . . . . . . . . . . 4446 1 173 . 1 1 25 25 TRP HZ2 H 1 7.64 . . . . . . . . . . . 4446 1 174 . 1 1 25 25 TRP HZ3 H 1 6.87 . . . . . . . . . . . 4446 1 175 . 1 1 25 25 TRP HH2 H 1 7.27 . . . . . . . . . . . 4446 1 176 . 1 1 26 26 ALA H H 1 6.50 . . . . . . . . . . . 4446 1 177 . 1 1 26 26 ALA HA H 1 3.42 . . . . . . . . . . . 4446 1 178 . 1 1 26 26 ALA HB1 H 1 0.36 . . . . . . . . . . . 4446 1 179 . 1 1 26 26 ALA HB2 H 1 0.36 . . . . . . . . . . . 4446 1 180 . 1 1 26 26 ALA HB3 H 1 0.36 . . . . . . . . . . . 4446 1 181 . 1 1 27 27 ALA H H 1 9.18 . . . . . . . . . . . 4446 1 182 . 1 1 27 27 ALA HA H 1 4.20 . . . . . . . . . . . 4446 1 183 . 1 1 27 27 ALA HB1 H 1 1.53 . . . . . . . . . . . 4446 1 184 . 1 1 27 27 ALA HB2 H 1 1.53 . . . . . . . . . . . 4446 1 185 . 1 1 27 27 ALA HB3 H 1 1.53 . . . . . . . . . . . 4446 1 186 . 1 1 28 28 TRP H H 1 6.72 . . . . . . . . . . . 4446 1 187 . 1 1 28 28 TRP HA H 1 4.58 . . . . . . . . . . . 4446 1 188 . 1 1 28 28 TRP HB2 H 1 3.68 . . . . . . . . . . . 4446 1 189 . 1 1 28 28 TRP HB3 H 1 3.19 . . . . . . . . . . . 4446 1 190 . 1 1 28 28 TRP HD1 H 1 7.41 . . . . . . . . . . . 4446 1 191 . 1 1 28 28 TRP HE1 H 1 11.67 . . . . . . . . . . . 4446 1 192 . 1 1 28 28 TRP HE3 H 1 7.38 . . . . . . . . . . . 4446 1 193 . 1 1 28 28 TRP HZ2 H 1 7.37 . . . . . . . . . . . 4446 1 194 . 1 1 28 28 TRP HZ3 H 1 7.12 . . . . . . . . . . . 4446 1 195 . 1 1 28 28 TRP HH2 H 1 7.37 . . . . . . . . . . . 4446 1 196 . 1 1 29 29 CYS H H 1 6.74 . . . . . . . . . . . 4446 1 197 . 1 1 29 29 CYS HA H 1 4.71 . . . . . . . . . . . 4446 1 198 . 1 1 29 29 CYS HB2 H 1 3.07 . . . . . . . . . . . 4446 1 199 . 1 1 29 29 CYS HB3 H 1 2.89 . . . . . . . . . . . 4446 1 200 . 1 1 30 30 GLY H H 1 9.61 . . . . . . . . . . . 4446 1 201 . 1 1 30 30 GLY HA2 H 1 4.20 . . . . . . . . . . . 4446 1 202 . 1 1 30 30 GLY HA3 H 1 3.98 . . . . . . . . . . . 4446 1 203 . 1 1 31 31 PRO HA H 1 4.30 . . . . . . . . . . . 4446 1 204 . 1 1 31 31 PRO HB2 H 1 2.50 . . . . . . . . . . . 4446 1 205 . 1 1 31 31 PRO HB3 H 1 1.75 . . . . . . . . . . . 4446 1 206 . 1 1 31 31 PRO HG2 H 1 2.20 . . . . . . . . . . . 4446 1 207 . 1 1 31 31 PRO HG3 H 1 2.16 . . . . . . . . . . . 4446 1 208 . 1 1 31 31 PRO HD2 H 1 3.53 . . . . . . . . . . . 4446 1 209 . 1 1 31 31 PRO HD3 H 1 3.53 . . . . . . . . . . . 4446 1 210 . 1 1 32 32 CYS H H 1 8.21 . . . . . . . . . . . 4446 1 211 . 1 1 32 32 CYS HA H 1 4.46 . . . . . . . . . . . 4446 1 212 . 1 1 32 32 CYS HB2 H 1 4.36 . . . . . . . . . . . 4446 1 213 . 1 1 32 32 CYS HB3 H 1 3.36 . . . . . . . . . . . 4446 1 214 . 1 1 33 33 ARG H H 1 8.08 . . . . . . . . . . . 4446 1 215 . 1 1 33 33 ARG HA H 1 4.15 . . . . . . . . . . . 4446 1 216 . 1 1 33 33 ARG HB2 H 1 2.19 . . . . . . . . . . . 4446 1 217 . 1 1 33 33 ARG HB3 H 1 2.03 . . . . . . . . . . . 4446 1 218 . 1 1 33 33 ARG HG2 H 1 1.71 . . . . . . . . . . . 4446 1 219 . 1 1 33 33 ARG HG3 H 1 1.71 . . . . . . . . . . . 4446 1 220 . 1 1 33 33 ARG HD2 H 1 3.34 . . . . . . . . . . . 4446 1 221 . 1 1 33 33 ARG HD3 H 1 3.46 . . . . . . . . . . . 4446 1 222 . 1 1 33 33 ARG HE H 1 7.40 . . . . . . . . . . . 4446 1 223 . 1 1 34 34 MET H H 1 7.73 . . . . . . . . . . . 4446 1 224 . 1 1 34 34 MET HA H 1 4.30 . . . . . . . . . . . 4446 1 225 . 1 1 34 34 MET HB2 H 1 2.10 . . . . . . . . . . . 4446 1 226 . 1 1 34 34 MET HB3 H 1 2.10 . . . . . . . . . . . 4446 1 227 . 1 1 34 34 MET HG2 H 1 2.61 . . . . . . . . . . . 4446 1 228 . 1 1 34 34 MET HG3 H 1 2.55 . . . . . . . . . . . 4446 1 229 . 1 1 34 34 MET HE1 H 1 1.84 . . . . . . . . . . . 4446 1 230 . 1 1 34 34 MET HE2 H 1 1.84 . . . . . . . . . . . 4446 1 231 . 1 1 34 34 MET HE3 H 1 1.84 . . . . . . . . . . . 4446 1 232 . 1 1 35 35 MET H H 1 7.68 . . . . . . . . . . . 4446 1 233 . 1 1 35 35 MET HA H 1 4.57 . . . . . . . . . . . 4446 1 234 . 1 1 35 35 MET HB2 H 1 2.22 . . . . . . . . . . . 4446 1 235 . 1 1 35 35 MET HB3 H 1 2.14 . . . . . . . . . . . 4446 1 236 . 1 1 35 35 MET HG2 H 1 2.70 . . . . . . . . . . . 4446 1 237 . 1 1 35 35 MET HG3 H 1 2.55 . . . . . . . . . . . 4446 1 238 . 1 1 35 35 MET HE1 H 1 2.00 . . . . . . . . . . . 4446 1 239 . 1 1 35 35 MET HE2 H 1 2.00 . . . . . . . . . . . 4446 1 240 . 1 1 35 35 MET HE3 H 1 2.00 . . . . . . . . . . . 4446 1 241 . 1 1 36 36 ALA H H 1 7.41 . . . . . . . . . . . 4446 1 242 . 1 1 36 36 ALA HA H 1 4.00 . . . . . . . . . . . 4446 1 243 . 1 1 36 36 ALA HB1 H 1 1.40 . . . . . . . . . . . 4446 1 244 . 1 1 36 36 ALA HB2 H 1 1.40 . . . . . . . . . . . 4446 1 245 . 1 1 36 36 ALA HB3 H 1 1.40 . . . . . . . . . . . 4446 1 246 . 1 1 37 37 PRO HA H 1 4.52 . . . . . . . . . . . 4446 1 247 . 1 1 37 37 PRO HB2 H 1 2.01 . . . . . . . . . . . 4446 1 248 . 1 1 37 37 PRO HB3 H 1 1.91 . . . . . . . . . . . 4446 1 249 . 1 1 37 37 PRO HG2 H 1 2.11 . . . . . . . . . . . 4446 1 250 . 1 1 37 37 PRO HG3 H 1 2.11 . . . . . . . . . . . 4446 1 251 . 1 1 37 37 PRO HD2 H 1 3.42 . . . . . . . . . . . 4446 1 252 . 1 1 37 37 PRO HD3 H 1 3.42 . . . . . . . . . . . 4446 1 253 . 1 1 38 38 VAL H H 1 6.61 . . . . . . . . . . . 4446 1 254 . 1 1 38 38 VAL HA H 1 3.82 . . . . . . . . . . . 4446 1 255 . 1 1 38 38 VAL HB H 1 2.35 . . . . . . . . . . . 4446 1 256 . 1 1 38 38 VAL HG11 H 1 1.25 . . . . . . . . . . . 4446 1 257 . 1 1 38 38 VAL HG12 H 1 1.25 . . . . . . . . . . . 4446 1 258 . 1 1 38 38 VAL HG13 H 1 1.25 . . . . . . . . . . . 4446 1 259 . 1 1 38 38 VAL HG21 H 1 0.94 . . . . . . . . . . . 4446 1 260 . 1 1 38 38 VAL HG22 H 1 0.94 . . . . . . . . . . . 4446 1 261 . 1 1 38 38 VAL HG23 H 1 0.94 . . . . . . . . . . . 4446 1 262 . 1 1 39 39 LEU H H 1 8.16 . . . . . . . . . . . 4446 1 263 . 1 1 39 39 LEU HA H 1 3.92 . . . . . . . . . . . 4446 1 264 . 1 1 39 39 LEU HB2 H 1 1.74 . . . . . . . . . . . 4446 1 265 . 1 1 39 39 LEU HB3 H 1 1.40 . . . . . . . . . . . 4446 1 266 . 1 1 39 39 LEU HG H 1 1.62 . . . . . . . . . . . 4446 1 267 . 1 1 39 39 LEU HD11 H 1 0.68 . . . . . . . . . . . 4446 1 268 . 1 1 39 39 LEU HD12 H 1 0.68 . . . . . . . . . . . 4446 1 269 . 1 1 39 39 LEU HD13 H 1 0.68 . . . . . . . . . . . 4446 1 270 . 1 1 39 39 LEU HD21 H 1 0.61 . . . . . . . . . . . 4446 1 271 . 1 1 39 39 LEU HD22 H 1 0.61 . . . . . . . . . . . 4446 1 272 . 1 1 39 39 LEU HD23 H 1 0.61 . . . . . . . . . . . 4446 1 273 . 1 1 40 40 GLU H H 1 7.82 . . . . . . . . . . . 4446 1 274 . 1 1 40 40 GLU HA H 1 3.97 . . . . . . . . . . . 4446 1 275 . 1 1 40 40 GLU HB2 H 1 2.14 . . . . . . . . . . . 4446 1 276 . 1 1 40 40 GLU HB3 H 1 2.14 . . . . . . . . . . . 4446 1 277 . 1 1 40 40 GLU HG2 H 1 2.32 . . . . . . . . . . . 4446 1 278 . 1 1 40 40 GLU HG3 H 1 2.32 . . . . . . . . . . . 4446 1 279 . 1 1 41 41 GLU H H 1 7.80 . . . . . . . . . . . 4446 1 280 . 1 1 41 41 GLU HA H 1 4.10 . . . . . . . . . . . 4446 1 281 . 1 1 41 41 GLU HB2 H 1 2.23 . . . . . . . . . . . 4446 1 282 . 1 1 41 41 GLU HB3 H 1 2.13 . . . . . . . . . . . 4446 1 283 . 1 1 41 41 GLU HG2 H 1 2.50 . . . . . . . . . . . 4446 1 284 . 1 1 41 41 GLU HG3 H 1 2.50 . . . . . . . . . . . 4446 1 285 . 1 1 42 42 PHE H H 1 8.57 . . . . . . . . . . . 4446 1 286 . 1 1 42 42 PHE HA H 1 4.14 . . . . . . . . . . . 4446 1 287 . 1 1 42 42 PHE HB2 H 1 3.23 . . . . . . . . . . . 4446 1 288 . 1 1 42 42 PHE HB3 H 1 3.11 . . . . . . . . . . . 4446 1 289 . 1 1 42 42 PHE HD1 H 1 7.08 . . . . . . . . . . . 4446 1 290 . 1 1 42 42 PHE HD2 H 1 7.08 . . . . . . . . . . . 4446 1 291 . 1 1 42 42 PHE HE1 H 1 6.82 . . . . . . . . . . . 4446 1 292 . 1 1 42 42 PHE HE2 H 1 6.82 . . . . . . . . . . . 4446 1 293 . 1 1 42 42 PHE HZ H 1 6.74 . . . . . . . . . . . 4446 1 294 . 1 1 43 43 ALA H H 1 8.74 . . . . . . . . . . . 4446 1 295 . 1 1 43 43 ALA HA H 1 3.93 . . . . . . . . . . . 4446 1 296 . 1 1 43 43 ALA HB1 H 1 1.52 . . . . . . . . . . . 4446 1 297 . 1 1 43 43 ALA HB2 H 1 1.52 . . . . . . . . . . . 4446 1 298 . 1 1 43 43 ALA HB3 H 1 1.52 . . . . . . . . . . . 4446 1 299 . 1 1 44 44 GLU H H 1 7.58 . . . . . . . . . . . 4446 1 300 . 1 1 44 44 GLU HA H 1 4.08 . . . . . . . . . . . 4446 1 301 . 1 1 44 44 GLU HB2 H 1 2.09 . . . . . . . . . . . 4446 1 302 . 1 1 44 44 GLU HB3 H 1 2.09 . . . . . . . . . . . 4446 1 303 . 1 1 44 44 GLU HG2 H 1 2.32 . . . . . . . . . . . 4446 1 304 . 1 1 44 44 GLU HG3 H 1 2.42 . . . . . . . . . . . 4446 1 305 . 1 1 45 45 ALA H H 1 7.71 . . . . . . . . . . . 4446 1 306 . 1 1 45 45 ALA HA H 1 4.02 . . . . . . . . . . . 4446 1 307 . 1 1 45 45 ALA HB1 H 1 0.95 . . . . . . . . . . . 4446 1 308 . 1 1 45 45 ALA HB2 H 1 0.95 . . . . . . . . . . . 4446 1 309 . 1 1 45 45 ALA HB3 H 1 0.95 . . . . . . . . . . . 4446 1 310 . 1 1 46 46 HIS H H 1 7.32 . . . . . . . . . . . 4446 1 311 . 1 1 46 46 HIS HA H 1 5.08 . . . . . . . . . . . 4446 1 312 . 1 1 46 46 HIS HB2 H 1 3.10 . . . . . . . . . . . 4446 1 313 . 1 1 46 46 HIS HB3 H 1 2.15 . . . . . . . . . . . 4446 1 314 . 1 1 46 46 HIS HD2 H 1 5.73 . . . . . . . . . . . 4446 1 315 . 1 1 46 46 HIS HE1 H 1 8.43 . . . . . . . . . . . 4446 1 316 . 1 1 47 47 ALA H H 1 7.15 . . . . . . . . . . . 4446 1 317 . 1 1 47 47 ALA HA H 1 4.46 . . . . . . . . . . . 4446 1 318 . 1 1 47 47 ALA HB1 H 1 1.57 . . . . . . . . . . . 4446 1 319 . 1 1 47 47 ALA HB2 H 1 1.57 . . . . . . . . . . . 4446 1 320 . 1 1 47 47 ALA HB3 H 1 1.57 . . . . . . . . . . . 4446 1 321 . 1 1 48 48 ASP H H 1 8.86 . . . . . . . . . . . 4446 1 322 . 1 1 48 48 ASP HA H 1 4.37 . . . . . . . . . . . 4446 1 323 . 1 1 48 48 ASP HB2 H 1 2.74 . . . . . . . . . . . 4446 1 324 . 1 1 48 48 ASP HB3 H 1 2.69 . . . . . . . . . . . 4446 1 325 . 1 1 49 49 LYS H H 1 7.86 . . . . . . . . . . . 4446 1 326 . 1 1 49 49 LYS HA H 1 4.58 . . . . . . . . . . . 4446 1 327 . 1 1 49 49 LYS HB2 H 1 1.73 . . . . . . . . . . . 4446 1 328 . 1 1 49 49 LYS HB3 H 1 1.53 . . . . . . . . . . . 4446 1 329 . 1 1 49 49 LYS HG2 H 1 1.40 . . . . . . . . . . . 4446 1 330 . 1 1 49 49 LYS HG3 H 1 1.40 . . . . . . . . . . . 4446 1 331 . 1 1 49 49 LYS HD2 H 1 1.68 . . . . . . . . . . . 4446 1 332 . 1 1 49 49 LYS HD3 H 1 1.68 . . . . . . . . . . . 4446 1 333 . 1 1 49 49 LYS HE2 H 1 2.94 . . . . . . . . . . . 4446 1 334 . 1 1 49 49 LYS HE3 H 1 2.94 . . . . . . . . . . . 4446 1 335 . 1 1 50 50 VAL H H 1 7.95 . . . . . . . . . . . 4446 1 336 . 1 1 50 50 VAL HA H 1 4.71 . . . . . . . . . . . 4446 1 337 . 1 1 50 50 VAL HB H 1 1.95 . . . . . . . . . . . 4446 1 338 . 1 1 50 50 VAL HG11 H 1 0.86 . . . . . . . . . . . 4446 1 339 . 1 1 50 50 VAL HG12 H 1 0.86 . . . . . . . . . . . 4446 1 340 . 1 1 50 50 VAL HG13 H 1 0.86 . . . . . . . . . . . 4446 1 341 . 1 1 50 50 VAL HG21 H 1 0.82 . . . . . . . . . . . 4446 1 342 . 1 1 50 50 VAL HG22 H 1 0.82 . . . . . . . . . . . 4446 1 343 . 1 1 50 50 VAL HG23 H 1 0.82 . . . . . . . . . . . 4446 1 344 . 1 1 51 51 THR H H 1 8.72 . . . . . . . . . . . 4446 1 345 . 1 1 51 51 THR HA H 1 4.48 . . . . . . . . . . . 4446 1 346 . 1 1 51 51 THR HB H 1 4.02 . . . . . . . . . . . 4446 1 347 . 1 1 51 51 THR HG21 H 1 1.23 . . . . . . . . . . . 4446 1 348 . 1 1 51 51 THR HG22 H 1 1.23 . . . . . . . . . . . 4446 1 349 . 1 1 51 51 THR HG23 H 1 1.23 . . . . . . . . . . . 4446 1 350 . 1 1 52 52 VAL H H 1 9.11 . . . . . . . . . . . 4446 1 351 . 1 1 52 52 VAL HA H 1 4.92 . . . . . . . . . . . 4446 1 352 . 1 1 52 52 VAL HB H 1 2.04 . . . . . . . . . . . 4446 1 353 . 1 1 52 52 VAL HG11 H 1 1.11 . . . . . . . . . . . 4446 1 354 . 1 1 52 52 VAL HG12 H 1 1.11 . . . . . . . . . . . 4446 1 355 . 1 1 52 52 VAL HG13 H 1 1.11 . . . . . . . . . . . 4446 1 356 . 1 1 52 52 VAL HG21 H 1 0.95 . . . . . . . . . . . 4446 1 357 . 1 1 52 52 VAL HG22 H 1 0.95 . . . . . . . . . . . 4446 1 358 . 1 1 52 52 VAL HG23 H 1 0.95 . . . . . . . . . . . 4446 1 359 . 1 1 53 53 ALA H H 1 9.43 . . . . . . . . . . . 4446 1 360 . 1 1 53 53 ALA HA H 1 5.45 . . . . . . . . . . . 4446 1 361 . 1 1 53 53 ALA HB1 H 1 1.13 . . . . . . . . . . . 4446 1 362 . 1 1 53 53 ALA HB2 H 1 1.13 . . . . . . . . . . . 4446 1 363 . 1 1 53 53 ALA HB3 H 1 1.13 . . . . . . . . . . . 4446 1 364 . 1 1 54 54 LYS H H 1 8.65 . . . . . . . . . . . 4446 1 365 . 1 1 54 54 LYS HA H 1 5.13 . . . . . . . . . . . 4446 1 366 . 1 1 54 54 LYS HB2 H 1 1.82 . . . . . . . . . . . 4446 1 367 . 1 1 54 54 LYS HB3 H 1 1.82 . . . . . . . . . . . 4446 1 368 . 1 1 54 54 LYS HG2 H 1 1.39 . . . . . . . . . . . 4446 1 369 . 1 1 54 54 LYS HG3 H 1 1.24 . . . . . . . . . . . 4446 1 370 . 1 1 54 54 LYS HD2 H 1 1.21 . . . . . . . . . . . 4446 1 371 . 1 1 54 54 LYS HD3 H 1 1.21 . . . . . . . . . . . 4446 1 372 . 1 1 54 54 LYS HE2 H 1 2.30 . . . . . . . . . . . 4446 1 373 . 1 1 54 54 LYS HE3 H 1 2.30 . . . . . . . . . . . 4446 1 374 . 1 1 55 55 LEU H H 1 8.92 . . . . . . . . . . . 4446 1 375 . 1 1 55 55 LEU HA H 1 4.60 . . . . . . . . . . . 4446 1 376 . 1 1 55 55 LEU HB2 H 1 1.20 . . . . . . . . . . . 4446 1 377 . 1 1 55 55 LEU HB3 H 1 0.80 . . . . . . . . . . . 4446 1 378 . 1 1 55 55 LEU HG H 1 1.36 . . . . . . . . . . . 4446 1 379 . 1 1 55 55 LEU HD11 H 1 0.76 . . . . . . . . . . . 4446 1 380 . 1 1 55 55 LEU HD12 H 1 0.76 . . . . . . . . . . . 4446 1 381 . 1 1 55 55 LEU HD13 H 1 0.76 . . . . . . . . . . . 4446 1 382 . 1 1 55 55 LEU HD21 H 1 0.66 . . . . . . . . . . . 4446 1 383 . 1 1 55 55 LEU HD22 H 1 0.66 . . . . . . . . . . . 4446 1 384 . 1 1 55 55 LEU HD23 H 1 0.66 . . . . . . . . . . . 4446 1 385 . 1 1 56 56 ASN H H 1 9.01 . . . . . . . . . . . 4446 1 386 . 1 1 56 56 ASN HA H 1 3.93 . . . . . . . . . . . 4446 1 387 . 1 1 56 56 ASN HB2 H 1 2.59 . . . . . . . . . . . 4446 1 388 . 1 1 56 56 ASN HB3 H 1 2.31 . . . . . . . . . . . 4446 1 389 . 1 1 56 56 ASN HD21 H 1 7.00 . . . . . . . . . . . 4446 1 390 . 1 1 56 56 ASN HD22 H 1 5.60 . . . . . . . . . . . 4446 1 391 . 1 1 57 57 VAL H H 1 8.76 . . . . . . . . . . . 4446 1 392 . 1 1 57 57 VAL HA H 1 4.60 . . . . . . . . . . . 4446 1 393 . 1 1 57 57 VAL HB H 1 2.24 . . . . . . . . . . . 4446 1 394 . 1 1 57 57 VAL HG11 H 1 1.12 . . . . . . . . . . . 4446 1 395 . 1 1 57 57 VAL HG12 H 1 1.12 . . . . . . . . . . . 4446 1 396 . 1 1 57 57 VAL HG13 H 1 1.12 . . . . . . . . . . . 4446 1 397 . 1 1 57 57 VAL HG21 H 1 0.60 . . . . . . . . . . . 4446 1 398 . 1 1 57 57 VAL HG22 H 1 0.60 . . . . . . . . . . . 4446 1 399 . 1 1 57 57 VAL HG23 H 1 0.60 . . . . . . . . . . . 4446 1 400 . 1 1 58 58 ASP H H 1 7.50 . . . . . . . . . . . 4446 1 401 . 1 1 58 58 ASP HA H 1 4.50 . . . . . . . . . . . 4446 1 402 . 1 1 58 58 ASP HB2 H 1 2.86 . . . . . . . . . . . 4446 1 403 . 1 1 58 58 ASP HB3 H 1 2.80 . . . . . . . . . . . 4446 1 404 . 1 1 59 59 GLU H H 1 7.18 . . . . . . . . . . . 4446 1 405 . 1 1 59 59 GLU HA H 1 4.20 . . . . . . . . . . . 4446 1 406 . 1 1 59 59 GLU HB2 H 1 1.72 . . . . . . . . . . . 4446 1 407 . 1 1 59 59 GLU HB3 H 1 1.72 . . . . . . . . . . . 4446 1 408 . 1 1 59 59 GLU HG2 H 1 2.24 . . . . . . . . . . . 4446 1 409 . 1 1 59 59 GLU HG3 H 1 2.11 . . . . . . . . . . . 4446 1 410 . 1 1 60 60 ASN H H 1 6.93 . . . . . . . . . . . 4446 1 411 . 1 1 60 60 ASN HA H 1 5.43 . . . . . . . . . . . 4446 1 412 . 1 1 60 60 ASN HB2 H 1 2.87 . . . . . . . . . . . 4446 1 413 . 1 1 60 60 ASN HB3 H 1 2.61 . . . . . . . . . . . 4446 1 414 . 1 1 60 60 ASN HD21 H 1 8.32 . . . . . . . . . . . 4446 1 415 . 1 1 60 60 ASN HD22 H 1 7.32 . . . . . . . . . . . 4446 1 416 . 1 1 61 61 PRO HA H 1 4.70 . . . . . . . . . . . 4446 1 417 . 1 1 61 61 PRO HB2 H 1 2.10 . . . . . . . . . . . 4446 1 418 . 1 1 61 61 PRO HB3 H 1 2.10 . . . . . . . . . . . 4446 1 419 . 1 1 61 61 PRO HG2 H 1 2.46 . . . . . . . . . . . 4446 1 420 . 1 1 61 61 PRO HG3 H 1 2.14 . . . . . . . . . . . 4446 1 421 . 1 1 61 61 PRO HD2 H 1 3.93 . . . . . . . . . . . 4446 1 422 . 1 1 61 61 PRO HD3 H 1 3.40 . . . . . . . . . . . 4446 1 423 . 1 1 62 62 GLU H H 1 9.44 . . . . . . . . . . . 4446 1 424 . 1 1 62 62 GLU HA H 1 4.12 . . . . . . . . . . . 4446 1 425 . 1 1 62 62 GLU HB2 H 1 1.99 . . . . . . . . . . . 4446 1 426 . 1 1 62 62 GLU HB3 H 1 1.19 . . . . . . . . . . . 4446 1 427 . 1 1 62 62 GLU HG2 H 1 2.35 . . . . . . . . . . . 4446 1 428 . 1 1 62 62 GLU HG3 H 1 2.24 . . . . . . . . . . . 4446 1 429 . 1 1 63 63 THR H H 1 9.66 . . . . . . . . . . . 4446 1 430 . 1 1 63 63 THR HA H 1 3.70 . . . . . . . . . . . 4446 1 431 . 1 1 63 63 THR HB H 1 3.73 . . . . . . . . . . . 4446 1 432 . 1 1 63 63 THR HG21 H 1 0.37 . . . . . . . . . . . 4446 1 433 . 1 1 63 63 THR HG22 H 1 0.37 . . . . . . . . . . . 4446 1 434 . 1 1 63 63 THR HG23 H 1 0.37 . . . . . . . . . . . 4446 1 435 . 1 1 64 64 THR H H 1 7.12 . . . . . . . . . . . 4446 1 436 . 1 1 64 64 THR HA H 1 3.60 . . . . . . . . . . . 4446 1 437 . 1 1 64 64 THR HB H 1 4.10 . . . . . . . . . . . 4446 1 438 . 1 1 64 64 THR HG21 H 1 0.77 . . . . . . . . . . . 4446 1 439 . 1 1 64 64 THR HG22 H 1 0.77 . . . . . . . . . . . 4446 1 440 . 1 1 64 64 THR HG23 H 1 0.77 . . . . . . . . . . . 4446 1 441 . 1 1 65 65 SER H H 1 7.74 . . . . . . . . . . . 4446 1 442 . 1 1 65 65 SER HA H 1 4.37 . . . . . . . . . . . 4446 1 443 . 1 1 65 65 SER HB2 H 1 4.03 . . . . . . . . . . . 4446 1 444 . 1 1 65 65 SER HB3 H 1 4.03 . . . . . . . . . . . 4446 1 445 . 1 1 66 66 GLN H H 1 8.16 . . . . . . . . . . . 4446 1 446 . 1 1 66 66 GLN HA H 1 3.86 . . . . . . . . . . . 4446 1 447 . 1 1 66 66 GLN HB2 H 1 1.74 . . . . . . . . . . . 4446 1 448 . 1 1 66 66 GLN HB3 H 1 1.74 . . . . . . . . . . . 4446 1 449 . 1 1 66 66 GLN HG2 H 1 2.04 . . . . . . . . . . . 4446 1 450 . 1 1 66 66 GLN HG3 H 1 2.04 . . . . . . . . . . . 4446 1 451 . 1 1 67 67 PHE H H 1 7.23 . . . . . . . . . . . 4446 1 452 . 1 1 67 67 PHE HA H 1 4.50 . . . . . . . . . . . 4446 1 453 . 1 1 67 67 PHE HB2 H 1 3.31 . . . . . . . . . . . 4446 1 454 . 1 1 67 67 PHE HB3 H 1 2.30 . . . . . . . . . . . 4446 1 455 . 1 1 67 67 PHE HD1 H 1 7.51 . . . . . . . . . . . 4446 1 456 . 1 1 67 67 PHE HD2 H 1 7.51 . . . . . . . . . . . 4446 1 457 . 1 1 67 67 PHE HE1 H 1 7.41 . . . . . . . . . . . 4446 1 458 . 1 1 67 67 PHE HE2 H 1 7.41 . . . . . . . . . . . 4446 1 459 . 1 1 67 67 PHE HZ H 1 7.67 . . . . . . . . . . . 4446 1 460 . 1 1 68 68 GLY H H 1 7.67 . . . . . . . . . . . 4446 1 461 . 1 1 68 68 GLY HA2 H 1 3.92 . . . . . . . . . . . 4446 1 462 . 1 1 68 68 GLY HA3 H 1 3.78 . . . . . . . . . . . 4446 1 463 . 1 1 69 69 ILE H H 1 7.34 . . . . . . . . . . . 4446 1 464 . 1 1 69 69 ILE HA H 1 3.78 . . . . . . . . . . . 4446 1 465 . 1 1 69 69 ILE HB H 1 1.91 . . . . . . . . . . . 4446 1 466 . 1 1 69 69 ILE HG12 H 1 1.27 . . . . . . . . . . . 4446 1 467 . 1 1 69 69 ILE HG13 H 1 1.27 . . . . . . . . . . . 4446 1 468 . 1 1 69 69 ILE HG21 H 1 0.65 . . . . . . . . . . . 4446 1 469 . 1 1 69 69 ILE HG22 H 1 0.65 . . . . . . . . . . . 4446 1 470 . 1 1 69 69 ILE HG23 H 1 0.65 . . . . . . . . . . . 4446 1 471 . 1 1 70 70 MET H H 1 8.57 . . . . . . . . . . . 4446 1 472 . 1 1 70 70 MET HA H 1 4.70 . . . . . . . . . . . 4446 1 473 . 1 1 70 70 MET HB2 H 1 2.20 . . . . . . . . . . . 4446 1 474 . 1 1 70 70 MET HB3 H 1 2.20 . . . . . . . . . . . 4446 1 475 . 1 1 70 70 MET HG2 H 1 2.69 . . . . . . . . . . . 4446 1 476 . 1 1 70 70 MET HG3 H 1 2.69 . . . . . . . . . . . 4446 1 477 . 1 1 71 71 SER H H 1 7.84 . . . . . . . . . . . 4446 1 478 . 1 1 71 71 SER HA H 1 4.83 . . . . . . . . . . . 4446 1 479 . 1 1 71 71 SER HB2 H 1 3.73 . . . . . . . . . . . 4446 1 480 . 1 1 71 71 SER HB3 H 1 3.73 . . . . . . . . . . . 4446 1 481 . 1 1 72 72 ILE H H 1 8.41 . . . . . . . . . . . 4446 1 482 . 1 1 72 72 ILE HA H 1 4.73 . . . . . . . . . . . 4446 1 483 . 1 1 72 72 ILE HB H 1 1.92 . . . . . . . . . . . 4446 1 484 . 1 1 72 72 ILE HG12 H 1 1.49 . . . . . . . . . . . 4446 1 485 . 1 1 72 72 ILE HG13 H 1 1.20 . . . . . . . . . . . 4446 1 486 . 1 1 72 72 ILE HG21 H 1 0.76 . . . . . . . . . . . 4446 1 487 . 1 1 72 72 ILE HG22 H 1 0.76 . . . . . . . . . . . 4446 1 488 . 1 1 72 72 ILE HG23 H 1 0.76 . . . . . . . . . . . 4446 1 489 . 1 1 72 72 ILE HD11 H 1 0.35 . . . . . . . . . . . 4446 1 490 . 1 1 72 72 ILE HD12 H 1 0.35 . . . . . . . . . . . 4446 1 491 . 1 1 72 72 ILE HD13 H 1 0.35 . . . . . . . . . . . 4446 1 492 . 1 1 73 73 PRO HA H 1 5.16 . . . . . . . . . . . 4446 1 493 . 1 1 73 73 PRO HB2 H 1 2.73 . . . . . . . . . . . 4446 1 494 . 1 1 73 73 PRO HB3 H 1 2.00 . . . . . . . . . . . 4446 1 495 . 1 1 73 73 PRO HG2 H 1 1.77 . . . . . . . . . . . 4446 1 496 . 1 1 73 73 PRO HG3 H 1 1.50 . . . . . . . . . . . 4446 1 497 . 1 1 73 73 PRO HD2 H 1 3.69 . . . . . . . . . . . 4446 1 498 . 1 1 73 73 PRO HD3 H 1 3.53 . . . . . . . . . . . 4446 1 499 . 1 1 74 74 THR H H 1 8.05 . . . . . . . . . . . 4446 1 500 . 1 1 74 74 THR HA H 1 4.97 . . . . . . . . . . . 4446 1 501 . 1 1 74 74 THR HB H 1 3.93 . . . . . . . . . . . 4446 1 502 . 1 1 74 74 THR HG21 H 1 1.11 . . . . . . . . . . . 4446 1 503 . 1 1 74 74 THR HG22 H 1 1.11 . . . . . . . . . . . 4446 1 504 . 1 1 74 74 THR HG23 H 1 1.11 . . . . . . . . . . . 4446 1 505 . 1 1 75 75 LEU H H 1 9.41 . . . . . . . . . . . 4446 1 506 . 1 1 75 75 LEU HA H 1 6.02 . . . . . . . . . . . 4446 1 507 . 1 1 75 75 LEU HB2 H 1 1.72 . . . . . . . . . . . 4446 1 508 . 1 1 75 75 LEU HB3 H 1 1.63 . . . . . . . . . . . 4446 1 509 . 1 1 75 75 LEU HG H 1 1.79 . . . . . . . . . . . 4446 1 510 . 1 1 75 75 LEU HD11 H 1 1.27 . . . . . . . . . . . 4446 1 511 . 1 1 75 75 LEU HD12 H 1 1.27 . . . . . . . . . . . 4446 1 512 . 1 1 75 75 LEU HD13 H 1 1.27 . . . . . . . . . . . 4446 1 513 . 1 1 75 75 LEU HD21 H 1 0.77 . . . . . . . . . . . 4446 1 514 . 1 1 75 75 LEU HD22 H 1 0.77 . . . . . . . . . . . 4446 1 515 . 1 1 75 75 LEU HD23 H 1 0.77 . . . . . . . . . . . 4446 1 516 . 1 1 76 76 ILE H H 1 8.97 . . . . . . . . . . . 4446 1 517 . 1 1 76 76 ILE HA H 1 4.86 . . . . . . . . . . . 4446 1 518 . 1 1 76 76 ILE HB H 1 1.72 . . . . . . . . . . . 4446 1 519 . 1 1 76 76 ILE HG12 H 1 1.64 . . . . . . . . . . . 4446 1 520 . 1 1 76 76 ILE HG13 H 1 1.70 . . . . . . . . . . . 4446 1 521 . 1 1 76 76 ILE HG21 H 1 0.08 . . . . . . . . . . . 4446 1 522 . 1 1 76 76 ILE HG22 H 1 0.08 . . . . . . . . . . . 4446 1 523 . 1 1 76 76 ILE HG23 H 1 0.08 . . . . . . . . . . . 4446 1 524 . 1 1 76 76 ILE HD11 H 1 0.61 . . . . . . . . . . . 4446 1 525 . 1 1 76 76 ILE HD12 H 1 0.61 . . . . . . . . . . . 4446 1 526 . 1 1 76 76 ILE HD13 H 1 0.61 . . . . . . . . . . . 4446 1 527 . 1 1 77 77 LEU H H 1 8.59 . . . . . . . . . . . 4446 1 528 . 1 1 77 77 LEU HA H 1 5.12 . . . . . . . . . . . 4446 1 529 . 1 1 77 77 LEU HB2 H 1 1.87 . . . . . . . . . . . 4446 1 530 . 1 1 77 77 LEU HB3 H 1 1.00 . . . . . . . . . . . 4446 1 531 . 1 1 77 77 LEU HG H 1 1.42 . . . . . . . . . . . 4446 1 532 . 1 1 77 77 LEU HD11 H 1 0.87 . . . . . . . . . . . 4446 1 533 . 1 1 77 77 LEU HD12 H 1 0.87 . . . . . . . . . . . 4446 1 534 . 1 1 77 77 LEU HD13 H 1 0.87 . . . . . . . . . . . 4446 1 535 . 1 1 77 77 LEU HD21 H 1 0.87 . . . . . . . . . . . 4446 1 536 . 1 1 77 77 LEU HD22 H 1 0.87 . . . . . . . . . . . 4446 1 537 . 1 1 77 77 LEU HD23 H 1 0.87 . . . . . . . . . . . 4446 1 538 . 1 1 78 78 PHE H H 1 9.91 . . . . . . . . . . . 4446 1 539 . 1 1 78 78 PHE HA H 1 5.23 . . . . . . . . . . . 4446 1 540 . 1 1 78 78 PHE HB2 H 1 3.00 . . . . . . . . . . . 4446 1 541 . 1 1 78 78 PHE HB3 H 1 2.80 . . . . . . . . . . . 4446 1 542 . 1 1 78 78 PHE HD1 H 1 7.15 . . . . . . . . . . . 4446 1 543 . 1 1 78 78 PHE HD2 H 1 7.15 . . . . . . . . . . . 4446 1 544 . 1 1 78 78 PHE HE1 H 1 6.94 . . . . . . . . . . . 4446 1 545 . 1 1 78 78 PHE HE2 H 1 6.94 . . . . . . . . . . . 4446 1 546 . 1 1 78 78 PHE HZ H 1 6.22 . . . . . . . . . . . 4446 1 547 . 1 1 79 79 LYS H H 1 8.68 . . . . . . . . . . . 4446 1 548 . 1 1 79 79 LYS HA H 1 4.71 . . . . . . . . . . . 4446 1 549 . 1 1 79 79 LYS HB2 H 1 1.81 . . . . . . . . . . . 4446 1 550 . 1 1 79 79 LYS HB3 H 1 1.69 . . . . . . . . . . . 4446 1 551 . 1 1 79 79 LYS HG2 H 1 1.43 . . . . . . . . . . . 4446 1 552 . 1 1 79 79 LYS HG3 H 1 1.38 . . . . . . . . . . . 4446 1 553 . 1 1 79 79 LYS HD2 H 1 1.57 . . . . . . . . . . . 4446 1 554 . 1 1 79 79 LYS HD3 H 1 1.57 . . . . . . . . . . . 4446 1 555 . 1 1 79 79 LYS HE2 H 1 3.03 . . . . . . . . . . . 4446 1 556 . 1 1 79 79 LYS HE3 H 1 3.03 . . . . . . . . . . . 4446 1 557 . 1 1 80 80 GLY H H 1 9.31 . . . . . . . . . . . 4446 1 558 . 1 1 80 80 GLY HA2 H 1 4.06 . . . . . . . . . . . 4446 1 559 . 1 1 80 80 GLY HA3 H 1 3.91 . . . . . . . . . . . 4446 1 560 . 1 1 81 81 GLY H H 1 8.90 . . . . . . . . . . . 4446 1 561 . 1 1 81 81 GLY HA2 H 1 4.33 . . . . . . . . . . . 4446 1 562 . 1 1 81 81 GLY HA3 H 1 3.53 . . . . . . . . . . . 4446 1 563 . 1 1 82 82 ARG H H 1 7.72 . . . . . . . . . . . 4446 1 564 . 1 1 82 82 ARG HA H 1 5.25 . . . . . . . . . . . 4446 1 565 . 1 1 82 82 ARG HB2 H 1 1.95 . . . . . . . . . . . 4446 1 566 . 1 1 82 82 ARG HB3 H 1 1.87 . . . . . . . . . . . 4446 1 567 . 1 1 82 82 ARG HG2 H 1 1.73 . . . . . . . . . . . 4446 1 568 . 1 1 82 82 ARG HG3 H 1 1.73 . . . . . . . . . . . 4446 1 569 . 1 1 82 82 ARG HD2 H 1 3.30 . . . . . . . . . . . 4446 1 570 . 1 1 82 82 ARG HD3 H 1 3.30 . . . . . . . . . . . 4446 1 571 . 1 1 82 82 ARG HE H 1 7.23 . . . . . . . . . . . 4446 1 572 . 1 1 83 83 PRO HA H 1 4.00 . . . . . . . . . . . 4446 1 573 . 1 1 83 83 PRO HB2 H 1 2.42 . . . . . . . . . . . 4446 1 574 . 1 1 83 83 PRO HB3 H 1 2.09 . . . . . . . . . . . 4446 1 575 . 1 1 83 83 PRO HG2 H 1 1.52 . . . . . . . . . . . 4446 1 576 . 1 1 83 83 PRO HG3 H 1 1.52 . . . . . . . . . . . 4446 1 577 . 1 1 83 83 PRO HD2 H 1 4.10 . . . . . . . . . . . 4446 1 578 . 1 1 83 83 PRO HD3 H 1 3.92 . . . . . . . . . . . 4446 1 579 . 1 1 84 84 VAL H H 1 9.21 . . . . . . . . . . . 4446 1 580 . 1 1 84 84 VAL HA H 1 4.43 . . . . . . . . . . . 4446 1 581 . 1 1 84 84 VAL HB H 1 2.18 . . . . . . . . . . . 4446 1 582 . 1 1 84 84 VAL HG11 H 1 1.00 . . . . . . . . . . . 4446 1 583 . 1 1 84 84 VAL HG12 H 1 1.00 . . . . . . . . . . . 4446 1 584 . 1 1 84 84 VAL HG13 H 1 1.00 . . . . . . . . . . . 4446 1 585 . 1 1 84 84 VAL HG21 H 1 0.87 . . . . . . . . . . . 4446 1 586 . 1 1 84 84 VAL HG22 H 1 0.87 . . . . . . . . . . . 4446 1 587 . 1 1 84 84 VAL HG23 H 1 0.87 . . . . . . . . . . . 4446 1 588 . 1 1 85 85 LYS H H 1 7.27 . . . . . . . . . . . 4446 1 589 . 1 1 85 85 LYS HA H 1 4.53 . . . . . . . . . . . 4446 1 590 . 1 1 85 85 LYS HB2 H 1 1.77 . . . . . . . . . . . 4446 1 591 . 1 1 85 85 LYS HB3 H 1 1.60 . . . . . . . . . . . 4446 1 592 . 1 1 85 85 LYS HG2 H 1 1.35 . . . . . . . . . . . 4446 1 593 . 1 1 85 85 LYS HG3 H 1 1.35 . . . . . . . . . . . 4446 1 594 . 1 1 85 85 LYS HD2 H 1 1.64 . . . . . . . . . . . 4446 1 595 . 1 1 85 85 LYS HD3 H 1 1.64 . . . . . . . . . . . 4446 1 596 . 1 1 85 85 LYS HE2 H 1 3.49 . . . . . . . . . . . 4446 1 597 . 1 1 85 85 LYS HE3 H 1 3.03 . . . . . . . . . . . 4446 1 598 . 1 1 86 86 GLN H H 1 8.62 . . . . . . . . . . . 4446 1 599 . 1 1 86 86 GLN HA H 1 5.30 . . . . . . . . . . . 4446 1 600 . 1 1 86 86 GLN HB2 H 1 1.92 . . . . . . . . . . . 4446 1 601 . 1 1 86 86 GLN HB3 H 1 1.88 . . . . . . . . . . . 4446 1 602 . 1 1 86 86 GLN HG2 H 1 2.15 . . . . . . . . . . . 4446 1 603 . 1 1 86 86 GLN HG3 H 1 2.07 . . . . . . . . . . . 4446 1 604 . 1 1 87 87 LEU H H 1 9.42 . . . . . . . . . . . 4446 1 605 . 1 1 87 87 LEU HA H 1 4.79 . . . . . . . . . . . 4446 1 606 . 1 1 87 87 LEU HB2 H 1 1.42 . . . . . . . . . . . 4446 1 607 . 1 1 87 87 LEU HB3 H 1 1.39 . . . . . . . . . . . 4446 1 608 . 1 1 87 87 LEU HG H 1 1.44 . . . . . . . . . . . 4446 1 609 . 1 1 87 87 LEU HD11 H 1 0.72 . . . . . . . . . . . 4446 1 610 . 1 1 87 87 LEU HD12 H 1 0.72 . . . . . . . . . . . 4446 1 611 . 1 1 87 87 LEU HD13 H 1 0.72 . . . . . . . . . . . 4446 1 612 . 1 1 87 87 LEU HD21 H 1 0.59 . . . . . . . . . . . 4446 1 613 . 1 1 87 87 LEU HD22 H 1 0.59 . . . . . . . . . . . 4446 1 614 . 1 1 87 87 LEU HD23 H 1 0.59 . . . . . . . . . . . 4446 1 615 . 1 1 88 88 ILE H H 1 8.73 . . . . . . . . . . . 4446 1 616 . 1 1 88 88 ILE HA H 1 4.60 . . . . . . . . . . . 4446 1 617 . 1 1 88 88 ILE HB H 1 1.80 . . . . . . . . . . . 4446 1 618 . 1 1 88 88 ILE HG12 H 1 0.90 . . . . . . . . . . . 4446 1 619 . 1 1 88 88 ILE HG13 H 1 0.90 . . . . . . . . . . . 4446 1 620 . 1 1 88 88 ILE HG21 H 1 0.86 . . . . . . . . . . . 4446 1 621 . 1 1 88 88 ILE HG22 H 1 0.86 . . . . . . . . . . . 4446 1 622 . 1 1 88 88 ILE HG23 H 1 0.86 . . . . . . . . . . . 4446 1 623 . 1 1 88 88 ILE HD11 H 1 0.77 . . . . . . . . . . . 4446 1 624 . 1 1 88 88 ILE HD12 H 1 0.77 . . . . . . . . . . . 4446 1 625 . 1 1 88 88 ILE HD13 H 1 0.77 . . . . . . . . . . . 4446 1 626 . 1 1 89 89 GLY H H 1 8.15 . . . . . . . . . . . 4446 1 627 . 1 1 89 89 GLY HA2 H 1 4.36 . . . . . . . . . . . 4446 1 628 . 1 1 89 89 GLY HA3 H 1 3.69 . . . . . . . . . . . 4446 1 629 . 1 1 90 90 TYR H H 1 8.50 . . . . . . . . . . . 4446 1 630 . 1 1 90 90 TYR HA H 1 4.11 . . . . . . . . . . . 4446 1 631 . 1 1 90 90 TYR HB2 H 1 2.95 . . . . . . . . . . . 4446 1 632 . 1 1 90 90 TYR HB3 H 1 2.84 . . . . . . . . . . . 4446 1 633 . 1 1 90 90 TYR HD1 H 1 6.94 . . . . . . . . . . . 4446 1 634 . 1 1 90 90 TYR HD2 H 1 6.94 . . . . . . . . . . . 4446 1 635 . 1 1 90 90 TYR HE1 H 1 6.62 . . . . . . . . . . . 4446 1 636 . 1 1 90 90 TYR HE2 H 1 6.62 . . . . . . . . . . . 4446 1 637 . 1 1 91 91 GLN H H 1 6.82 . . . . . . . . . . . 4446 1 638 . 1 1 91 91 GLN HA H 1 4.52 . . . . . . . . . . . 4446 1 639 . 1 1 91 91 GLN HB2 H 1 1.74 . . . . . . . . . . . 4446 1 640 . 1 1 91 91 GLN HB3 H 1 1.40 . . . . . . . . . . . 4446 1 641 . 1 1 91 91 GLN HG2 H 1 2.43 . . . . . . . . . . . 4446 1 642 . 1 1 91 91 GLN HG3 H 1 2.43 . . . . . . . . . . . 4446 1 643 . 1 1 91 91 GLN HE21 H 1 6.36 . . . . . . . . . . . 4446 1 644 . 1 1 91 91 GLN HE22 H 1 6.25 . . . . . . . . . . . 4446 1 645 . 1 1 92 92 PRO HA H 1 4.36 . . . . . . . . . . . 4446 1 646 . 1 1 92 92 PRO HB2 H 1 2.53 . . . . . . . . . . . 4446 1 647 . 1 1 92 92 PRO HB3 H 1 2.14 . . . . . . . . . . . 4446 1 648 . 1 1 92 92 PRO HG2 H 1 2.10 . . . . . . . . . . . 4446 1 649 . 1 1 92 92 PRO HG3 H 1 1.90 . . . . . . . . . . . 4446 1 650 . 1 1 92 92 PRO HD2 H 1 3.45 . . . . . . . . . . . 4446 1 651 . 1 1 92 92 PRO HD3 H 1 3.40 . . . . . . . . . . . 4446 1 652 . 1 1 93 93 LYS H H 1 8.93 . . . . . . . . . . . 4446 1 653 . 1 1 93 93 LYS HA H 1 3.60 . . . . . . . . . . . 4446 1 654 . 1 1 93 93 LYS HB2 H 1 2.04 . . . . . . . . . . . 4446 1 655 . 1 1 93 93 LYS HB3 H 1 1.81 . . . . . . . . . . . 4446 1 656 . 1 1 93 93 LYS HG2 H 1 0.93 . . . . . . . . . . . 4446 1 657 . 1 1 93 93 LYS HG3 H 1 0.93 . . . . . . . . . . . 4446 1 658 . 1 1 93 93 LYS HD2 H 1 1.49 . . . . . . . . . . . 4446 1 659 . 1 1 93 93 LYS HD3 H 1 1.49 . . . . . . . . . . . 4446 1 660 . 1 1 93 93 LYS HE2 H 1 2.98 . . . . . . . . . . . 4446 1 661 . 1 1 93 93 LYS HE3 H 1 2.98 . . . . . . . . . . . 4446 1 662 . 1 1 94 94 GLU H H 1 9.52 . . . . . . . . . . . 4446 1 663 . 1 1 94 94 GLU HA H 1 4.18 . . . . . . . . . . . 4446 1 664 . 1 1 94 94 GLU HB2 H 1 2.07 . . . . . . . . . . . 4446 1 665 . 1 1 94 94 GLU HB3 H 1 2.07 . . . . . . . . . . . 4446 1 666 . 1 1 94 94 GLU HG2 H 1 2.46 . . . . . . . . . . . 4446 1 667 . 1 1 94 94 GLU HG3 H 1 2.37 . . . . . . . . . . . 4446 1 668 . 1 1 95 95 GLN H H 1 7.20 . . . . . . . . . . . 4446 1 669 . 1 1 95 95 GLN HA H 1 4.33 . . . . . . . . . . . 4446 1 670 . 1 1 95 95 GLN HB2 H 1 2.20 . . . . . . . . . . . 4446 1 671 . 1 1 95 95 GLN HB3 H 1 2.01 . . . . . . . . . . . 4446 1 672 . 1 1 95 95 GLN HG2 H 1 2.47 . . . . . . . . . . . 4446 1 673 . 1 1 95 95 GLN HG3 H 1 2.47 . . . . . . . . . . . 4446 1 674 . 1 1 96 96 LEU H H 1 7.95 . . . . . . . . . . . 4446 1 675 . 1 1 96 96 LEU HA H 1 3.63 . . . . . . . . . . . 4446 1 676 . 1 1 96 96 LEU HB2 H 1 1.39 . . . . . . . . . . . 4446 1 677 . 1 1 96 96 LEU HB3 H 1 1.01 . . . . . . . . . . . 4446 1 678 . 1 1 96 96 LEU HG H 1 1.06 . . . . . . . . . . . 4446 1 679 . 1 1 96 96 LEU HD11 H 1 0.25 . . . . . . . . . . . 4446 1 680 . 1 1 96 96 LEU HD12 H 1 0.25 . . . . . . . . . . . 4446 1 681 . 1 1 96 96 LEU HD13 H 1 0.25 . . . . . . . . . . . 4446 1 682 . 1 1 96 96 LEU HD21 H 1 0.13 . . . . . . . . . . . 4446 1 683 . 1 1 96 96 LEU HD22 H 1 0.13 . . . . . . . . . . . 4446 1 684 . 1 1 96 96 LEU HD23 H 1 0.13 . . . . . . . . . . . 4446 1 685 . 1 1 97 97 GLU H H 1 8.15 . . . . . . . . . . . 4446 1 686 . 1 1 97 97 GLU HA H 1 3.76 . . . . . . . . . . . 4446 1 687 . 1 1 97 97 GLU HB2 H 1 2.21 . . . . . . . . . . . 4446 1 688 . 1 1 97 97 GLU HB3 H 1 2.11 . . . . . . . . . . . 4446 1 689 . 1 1 97 97 GLU HG2 H 1 2.62 . . . . . . . . . . . 4446 1 690 . 1 1 97 97 GLU HG3 H 1 2.62 . . . . . . . . . . . 4446 1 691 . 1 1 98 98 ALA H H 1 7.50 . . . . . . . . . . . 4446 1 692 . 1 1 98 98 ALA HA H 1 4.19 . . . . . . . . . . . 4446 1 693 . 1 1 98 98 ALA HB1 H 1 1.54 . . . . . . . . . . . 4446 1 694 . 1 1 98 98 ALA HB2 H 1 1.54 . . . . . . . . . . . 4446 1 695 . 1 1 98 98 ALA HB3 H 1 1.54 . . . . . . . . . . . 4446 1 696 . 1 1 99 99 GLN H H 1 8.33 . . . . . . . . . . . 4446 1 697 . 1 1 99 99 GLN HA H 1 4.18 . . . . . . . . . . . 4446 1 698 . 1 1 99 99 GLN HB2 H 1 2.10 . . . . . . . . . . . 4446 1 699 . 1 1 99 99 GLN HB3 H 1 1.90 . . . . . . . . . . . 4446 1 700 . 1 1 99 99 GLN HG2 H 1 2.49 . . . . . . . . . . . 4446 1 701 . 1 1 99 99 GLN HG3 H 1 2.49 . . . . . . . . . . . 4446 1 702 . 1 1 100 100 LEU H H 1 7.49 . . . . . . . . . . . 4446 1 703 . 1 1 100 100 LEU HA H 1 4.60 . . . . . . . . . . . 4446 1 704 . 1 1 100 100 LEU HB2 H 1 1.74 . . . . . . . . . . . 4446 1 705 . 1 1 100 100 LEU HB3 H 1 1.71 . . . . . . . . . . . 4446 1 706 . 1 1 100 100 LEU HG H 1 1.63 . . . . . . . . . . . 4446 1 707 . 1 1 100 100 LEU HD11 H 1 0.74 . . . . . . . . . . . 4446 1 708 . 1 1 100 100 LEU HD12 H 1 0.74 . . . . . . . . . . . 4446 1 709 . 1 1 100 100 LEU HD13 H 1 0.74 . . . . . . . . . . . 4446 1 710 . 1 1 100 100 LEU HD21 H 1 0.63 . . . . . . . . . . . 4446 1 711 . 1 1 100 100 LEU HD22 H 1 0.63 . . . . . . . . . . . 4446 1 712 . 1 1 100 100 LEU HD23 H 1 0.63 . . . . . . . . . . . 4446 1 713 . 1 1 101 101 ALA H H 1 7.15 . . . . . . . . . . . 4446 1 714 . 1 1 101 101 ALA HA H 1 3.90 . . . . . . . . . . . 4446 1 715 . 1 1 101 101 ALA HB1 H 1 1.52 . . . . . . . . . . . 4446 1 716 . 1 1 101 101 ALA HB2 H 1 1.52 . . . . . . . . . . . 4446 1 717 . 1 1 101 101 ALA HB3 H 1 1.52 . . . . . . . . . . . 4446 1 718 . 1 1 102 102 ASP H H 1 8.61 . . . . . . . . . . . 4446 1 719 . 1 1 102 102 ASP HA H 1 4.37 . . . . . . . . . . . 4446 1 720 . 1 1 102 102 ASP HB2 H 1 2.68 . . . . . . . . . . . 4446 1 721 . 1 1 102 102 ASP HB3 H 1 2.64 . . . . . . . . . . . 4446 1 722 . 1 1 103 103 VAL H H 1 7.57 . . . . . . . . . . . 4446 1 723 . 1 1 103 103 VAL HA H 1 4.42 . . . . . . . . . . . 4446 1 724 . 1 1 103 103 VAL HB H 1 2.32 . . . . . . . . . . . 4446 1 725 . 1 1 103 103 VAL HG11 H 1 0.93 . . . . . . . . . . . 4446 1 726 . 1 1 103 103 VAL HG12 H 1 0.93 . . . . . . . . . . . 4446 1 727 . 1 1 103 103 VAL HG13 H 1 0.93 . . . . . . . . . . . 4446 1 728 . 1 1 103 103 VAL HG21 H 1 0.93 . . . . . . . . . . . 4446 1 729 . 1 1 103 103 VAL HG22 H 1 0.93 . . . . . . . . . . . 4446 1 730 . 1 1 103 103 VAL HG23 H 1 0.93 . . . . . . . . . . . 4446 1 731 . 1 1 104 104 LEU H H 1 7.39 . . . . . . . . . . . 4446 1 732 . 1 1 104 104 LEU HA H 1 4.30 . . . . . . . . . . . 4446 1 733 . 1 1 104 104 LEU HB2 H 1 1.64 . . . . . . . . . . . 4446 1 734 . 1 1 104 104 LEU HB3 H 1 1.64 . . . . . . . . . . . 4446 1 735 . 1 1 104 104 LEU HG H 1 1.76 . . . . . . . . . . . 4446 1 736 . 1 1 104 104 LEU HD11 H 1 0.48 . . . . . . . . . . . 4446 1 737 . 1 1 104 104 LEU HD12 H 1 0.48 . . . . . . . . . . . 4446 1 738 . 1 1 104 104 LEU HD13 H 1 0.48 . . . . . . . . . . . 4446 1 739 . 1 1 104 104 LEU HD21 H 1 0.50 . . . . . . . . . . . 4446 1 740 . 1 1 104 104 LEU HD22 H 1 0.50 . . . . . . . . . . . 4446 1 741 . 1 1 104 104 LEU HD23 H 1 0.50 . . . . . . . . . . . 4446 1 742 . 1 1 105 105 GLN H H 1 7.30 . . . . . . . . . . . 4446 1 743 . 1 1 105 105 GLN HA H 1 4.08 . . . . . . . . . . . 4446 1 744 . 1 1 105 105 GLN HB2 H 1 2.10 . . . . . . . . . . . 4446 1 745 . 1 1 105 105 GLN HB3 H 1 2.01 . . . . . . . . . . . 4446 1 746 . 1 1 105 105 GLN HG2 H 1 2.37 . . . . . . . . . . . 4446 1 747 . 1 1 105 105 GLN HG3 H 1 2.37 . . . . . . . . . . . 4446 1 stop_ save_