data_4141 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4141 _Entry.Title ; vnd/NK-2 Homeodomain DNA Complex Protein 1H, 13C, and 15N Chemical Shifts and HNHA Coupling Constant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-05-11 _Entry.Accession_date 1998-05-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 James Gruschus . M. . 4141 2 Desiree Tsao . H.H. . 4141 3 Lan-Hsiang Wang . . . 4141 4 Marshall Nirenberg . . . 4141 5 James Ferretti . A. . 4141 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 4141 coupling_constants 1 4141 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 291 4141 '15N chemical shifts' 100 4141 '1H chemical shifts' 904 4141 '31P chemical shifts' 18 4141 'coupling constants' 53 4141 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 3 . . 2010-07-14 1998-05-11 update BMRB 'update DNA residue label to two-letter code' 4141 2 . . 2002-07-12 1998-05-11 update BMRB 'Modify the saveframe name.' 4141 1 . . 2001-03-07 1998-05-11 original author 'Original release.' 4141 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4141 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10356327 _Citation.Full_citation . _Citation.Title ; The three-dimensional structure of the vnd/NK-2 homeodomain-DNA complex by NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 289 _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 529 _Citation.Page_last 545 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 James Gruschus . M. . 4141 1 2 Desiree Tsao . H.H. . 4141 1 3 Lan-Hsiang Wang . . . 4141 1 4 Marshall Nirenberg . . . 4141 1 5 James Ferretti . A. . 4141 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'dna-binding protein' 4141 1 'embryonic development' 4141 1 homeodomain 4141 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4141 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9154919 _Citation.Full_citation ; J. M. Gruschus, D. H. H. Tsao, L.-H. Wang, M. Nirenberg, J. A. Ferretti, "Interactions of the vnd/NK-2 Homeodomain with DNA by NMR: Basis of Binding Specificit," Biochemistry, 36, 5327-5380 (1997). ; _Citation.Title 'Interactions of the vnd/NK-2 homeodomain with DNA by nuclear magnetic resonance spectroscopy: basis of binding specificity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 36 _Citation.Journal_issue 18 _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 5372 _Citation.Page_last 5380 _Citation.Year 1997 _Citation.Details ; The interactions responsible for the nucleotide sequence-specific binding of the vnd/NK-2 homeodomain of Drosophila melanogaster to its consensus DNA binding site have been identified. A three-dimensional structure of the vnd/NK-2 homeodomain-DNA complex is presented, with emphasis on the structure of regions of observed protein-DNA contacts. This structure is based on protein-DNA distance restraints derived from NMR data, along with homology modeling, solvated molecular dynamics, and results from methylation and ethylation interference experiments. Helix III of the homeodomain binds in the major groove of the DNA and the N-terminal arm binds in the minor groove, in analogy with other homeodomain-DNA complexes whose structures have been reported. The vnd/NK-2 homeodomain recognizes the unusual DNA consensus sequence 5'-CAAGTG-3'. The roles in sequence specificity and strength of binding of individual amino acid residues that make contact with the DNA are described. We show, based primarily on the observed protein-DNA contacts, that the interaction of Y54 with the DNA is the major determinant of this uncommon nucleotide binding specificity in the vnd/NK-2 homeodomain-DNA complex. ; 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 'J M' Gruschus J. M. . 4141 2 2 'D H' Tsao D. H. . 4141 2 3 'L H' Wang L. H. . 4141 2 4 M Nirenberg M. . . 4141 2 5 'J A' Ferretti J. A. . 4141 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4141 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7643404 _Citation.Full_citation ; D. H. H. Tsao, J. M. Gruschus, L.-H. Wang, M. Nirenberg, J. A. Ferretti, "The Three- dimensional Solution Structure of the NK-2 Homeodomain from Drosophila," J. Mol. Biol., 251, 297-307 (1995). ; _Citation.Title 'The three-dimensional solution structure of the NK-2 homeodomain from Drosophila.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 251 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 297 _Citation.Page_last 307 _Citation.Year 1995 _Citation.Details ; We describe the NMR determination of the three-dimensional structure of a 77 amino acid residue protein, which consists of the 60 residue NK-2 homeodomain from Drosophila melanogaster and adjacent amino acid residues. The NK-2 homeodomain protein is part of a 723 amino acid residue protein which is expressed early in embryonic development in part of the central nervous system. NK-2 was characterized using both a natural abundance and a uniformly 15N enriched sample by two-dimensional and three-dimensional NMR experiments. The average root-mean-square deviation for 30 structures for residues 8 to 53 is 0.40 A for the backbone heavy-atoms and 0.72 A for the backbone and side-chain heavy-atoms. These structures were obtained from 986 NOE-derived upper and lower bound restraints. The three-dimensional structure contains three helices which consist of homeodomain amino acid residues 10 to 22, 28 to 38 and 42 to 52, as well as a turn between helix II and III, characteristic of homeodomains. Residues 53 to 60 of the DNA recognition helix are not fully ordered in the absence of DNA. In the free state this segment adopts a flexible but helix-like structure between residues 53 and 56 and is disordered from residues 57 to 60 although, as shown previously, the helix elongates by eight residues upon binding to DNA. The role of variable residues 52, 54 and 56 in determining the structure and flexibility of the recognition helix, as well as the stability of the NK-2 homeodomain as manifested by its thermal denaturation, are discussed. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'D H' Tsao D. H. . 4141 3 2 'J M' Gruschus J. M. . 4141 3 3 'L H' Wang L. H. . 4141 3 4 M Nirenberg M. . . 4141 3 5 'J A' Ferretti J. A. . 4141 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4141 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7999763 _Citation.Full_citation ; D. H. H. Tsao, J. M. Gruschus, L.-H. Wang, M. Nirenberg, J. A. Ferretti, "Elongation of Helix III of the NK-2 Homeodomain upon Binding to DNA: A Secondary Structure Study by NMR," Biochemistry, 33, 15053-15060 (1994). ; _Citation.Title 'Elongation of helix III of the NK-2 homeodomain upon binding to DNA: a secondary structure study by NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 33 _Citation.Journal_issue 50 _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 15053 _Citation.Page_last 15060 _Citation.Year 1994 _Citation.Details ; The secondary structure of the homeodomain encoded by the NK-2 gene from Drosophila melanogaster, in both the free and DNA-bound states, was determined in solution using two- and three-dimensional (2D and 3D) NMR spectroscopy. Proton and 15N studies were carried out on a 77 amino acid residue protein that contains the homeodomain, which was synthesized in Escherichia coli. On the basis of NOE connectivities, vicinal coupling constants, and proton-deuterium exchange behavior, three helical segments were found that consist of homeodomain amino acid residues 10-22, 28-38, and 42-52 for the protein in the absence of DNA. The major structural differences between free NK-2 and other homeodomains are the increased internal mobility of the second helix and the shorter length of the third helix, also termed the recognition helix. Despite this shorter helix, NK-2 exhibits high-affinity binding to DNA compared to other homeodomains (kD = 2.0 x 10(-10) M; L.-H. Wang and M. Nirenberg, unpublished results). The formation of the complex of NK-2 with the duplex DNA (TGTGTCAAGTG-GCTGT) significantly increases the thermal stability of the protein. The Tm increases from 25 degrees C (free NK-2) to > 47 degrees C (DNA-bound NK-2). Also, a dramatic increase in the length of helix III is observed. In the absence of DNA, the DNA recognition helix is 11 amino acid residues long (residues 42-52), whereas in the presence of DNA, the length of this helix extends to 19 amino acids (residues 42-60).(ABSTRACT TRUNCATED AT 250 WORDS) ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'D H' Tsao D. H. . 4141 4 2 'J M' Gruschus J. M. . 4141 4 3 'L H' Wang L. H. . 4141 4 4 M Nirenberg M. . . 4141 4 5 'J A' Ferretti J. A. . 4141 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_description _Assembly.Sf_category assembly _Assembly.Sf_framecode system_description _Assembly.Entry_ID 4141 _Assembly.ID 1 _Assembly.Name 'vnd/NK-2 homeodomain DNA complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 4141 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 'vnd/NK-2 homeodomain' 1 $vnd_NK-2 . . . native . . . . . 4141 1 2 'DNA duplex (+) strand' 2 $DNA+ . . . native . . . . . 4141 1 3 'DNA duplex (-) strand' 3 $DNA- . . . native . . . . . 4141 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes pdb 1nk2 . . . . . . 4141 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'vnd/NK-2 homeodomain DNA complex' abbreviation 4141 1 'vnd/NK-2 homeodomain DNA complex' system 4141 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID DNA-binding 4141 1 'embryonic development' 4141 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_vnd_NK-2 _Entity.Sf_category entity _Entity.Sf_framecode vnd_NK-2 _Entity.Entry_ID 4141 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'vnd/NK-2 homeodomain' _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 ; ASDGLPNKKRKRRVLFTKAQ TYELERRFRQQRYLSAPERE HLASLIRLTPTQVKIWFQNH RYKTKRAQNEKGYEGHP ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4368 . "A35T vnd/NK2 homeodomain" . . . . . 98.70 80 98.68 98.68 1.25e-46 . . . . 4141 1 2 no PDB 1NK2 . "VndNK-2 HomeodomainDNA COMPLEX, NMR, 20 STRUCTURES" . . . . . 100.00 77 100.00 100.00 6.15e-48 . . . . 4141 1 3 no PDB 1NK3 . "VndNK-2 HomeodomainDNA COMPLEX, NMR, MINIMIZED AVERAGE Structure" . . . . . 100.00 77 100.00 100.00 6.15e-48 . . . . 4141 1 4 no PDB 1QRY . "Homeobox Protein Vnd (Ventral Nervous System Defective Protein)" . . . . . 98.70 80 98.68 98.68 1.25e-46 . . . . 4141 1 5 no PDB 1VND . "VndNK-2 Protein (Homeodomain), Nmr" . . . . . 100.00 77 100.00 100.00 6.15e-48 . . . . 4141 1 6 no EMBL CAA21410 . "EG:118B3.1 [Drosophila melanogaster]" . . . . . 100.00 723 97.40 98.70 1.36e-44 . . . . 4141 1 7 no EMBL CAA60619 . "VND (ventral nervous system defective) [Drosophila melanogaster]" . . . . . 100.00 722 98.70 98.70 6.29e-45 . . . . 4141 1 8 no GB AAA28617 . "regulatory DNA binding protein, partial [Drosophila melanogaster]" . . . . . 100.00 158 98.70 98.70 7.97e-48 . . . . 4141 1 9 no GB AAB34960 . "homeobox gene [Drosophila sp.]" . . . . . 100.00 723 98.70 98.70 5.50e-45 . . . . 4141 1 10 no GB AAF45521 . "ventral nervous system defective, isoform A [Drosophila melanogaster]" . . . . . 100.00 723 98.70 98.70 5.84e-45 . . . . 4141 1 11 no GB ABI30961 . "ventral nervous system defective, isoform B [Drosophila melanogaster]" . . . . . 100.00 577 98.70 98.70 1.61e-42 . . . . 4141 1 12 no GB ADJ13174 . "GA19408, partial [Drosophila affinis]" . . . . . 66.23 169 100.00 100.00 5.10e-27 . . . . 4141 1 13 no REF NP_001036253 . "ventral nervous system defective, isoform B [Drosophila melanogaster]" . . . . . 100.00 577 98.70 98.70 1.61e-42 . . . . 4141 1 14 no REF NP_476786 . "ventral nervous system defective, isoform A [Drosophila melanogaster]" . . . . . 100.00 723 98.70 98.70 5.84e-45 . . . . 4141 1 15 no REF XP_001354499 . "vnd [Drosophila pseudoobscura pseudoobscura]" . . . . . 98.70 740 98.68 98.68 3.04e-42 . . . . 4141 1 16 no REF XP_001982405 . "GG12796 [Drosophila erecta]" . . . . . 100.00 735 98.70 98.70 7.95e-45 . . . . 4141 1 17 no REF XP_001992446 . "GH24198 [Drosophila grimshawi]" . . . . . 94.81 743 97.26 100.00 1.62e-41 . . . . 4141 1 18 no SP P22808 . "RecName: Full=Homeobox protein vnd; AltName: Full=Homeobox protein NK-2; AltName: Full=Protein ventral nervous system defective" . . . . . 100.00 723 98.70 98.70 5.84e-45 . . . . 4141 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID vnd/NK-2 abbreviation 4141 1 'vnd/NK-2 homeodomain' common 4141 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 . 4141 1 2 . SER . 4141 1 3 . ASP . 4141 1 4 . GLY . 4141 1 5 . LEU . 4141 1 6 . PRO . 4141 1 7 . ASN . 4141 1 8 . LYS . 4141 1 9 . LYS . 4141 1 10 . ARG . 4141 1 11 . LYS . 4141 1 12 . ARG . 4141 1 13 . ARG . 4141 1 14 . VAL . 4141 1 15 . LEU . 4141 1 16 . PHE . 4141 1 17 . THR . 4141 1 18 . LYS . 4141 1 19 . ALA . 4141 1 20 . GLN . 4141 1 21 . THR . 4141 1 22 . TYR . 4141 1 23 . GLU . 4141 1 24 . LEU . 4141 1 25 . GLU . 4141 1 26 . ARG . 4141 1 27 . ARG . 4141 1 28 . PHE . 4141 1 29 . ARG . 4141 1 30 . GLN . 4141 1 31 . GLN . 4141 1 32 . ARG . 4141 1 33 . TYR . 4141 1 34 . LEU . 4141 1 35 . SER . 4141 1 36 . ALA . 4141 1 37 . PRO . 4141 1 38 . GLU . 4141 1 39 . ARG . 4141 1 40 . GLU . 4141 1 41 . HIS . 4141 1 42 . LEU . 4141 1 43 . ALA . 4141 1 44 . SER . 4141 1 45 . LEU . 4141 1 46 . ILE . 4141 1 47 . ARG . 4141 1 48 . LEU . 4141 1 49 . THR . 4141 1 50 . PRO . 4141 1 51 . THR . 4141 1 52 . GLN . 4141 1 53 . VAL . 4141 1 54 . LYS . 4141 1 55 . ILE . 4141 1 56 . TRP . 4141 1 57 . PHE . 4141 1 58 . GLN . 4141 1 59 . ASN . 4141 1 60 . HIS . 4141 1 61 . ARG . 4141 1 62 . TYR . 4141 1 63 . LYS . 4141 1 64 . THR . 4141 1 65 . LYS . 4141 1 66 . ARG . 4141 1 67 . ALA . 4141 1 68 . GLN . 4141 1 69 . ASN . 4141 1 70 . GLU . 4141 1 71 . LYS . 4141 1 72 . GLY . 4141 1 73 . TYR . 4141 1 74 . GLU . 4141 1 75 . GLY . 4141 1 76 . HIS . 4141 1 77 . PRO . 4141 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 4141 1 . SER 2 2 4141 1 . ASP 3 3 4141 1 . GLY 4 4 4141 1 . LEU 5 5 4141 1 . PRO 6 6 4141 1 . ASN 7 7 4141 1 . LYS 8 8 4141 1 . LYS 9 9 4141 1 . ARG 10 10 4141 1 . LYS 11 11 4141 1 . ARG 12 12 4141 1 . ARG 13 13 4141 1 . VAL 14 14 4141 1 . LEU 15 15 4141 1 . PHE 16 16 4141 1 . THR 17 17 4141 1 . LYS 18 18 4141 1 . ALA 19 19 4141 1 . GLN 20 20 4141 1 . THR 21 21 4141 1 . TYR 22 22 4141 1 . GLU 23 23 4141 1 . LEU 24 24 4141 1 . GLU 25 25 4141 1 . ARG 26 26 4141 1 . ARG 27 27 4141 1 . PHE 28 28 4141 1 . ARG 29 29 4141 1 . GLN 30 30 4141 1 . GLN 31 31 4141 1 . ARG 32 32 4141 1 . TYR 33 33 4141 1 . LEU 34 34 4141 1 . SER 35 35 4141 1 . ALA 36 36 4141 1 . PRO 37 37 4141 1 . GLU 38 38 4141 1 . ARG 39 39 4141 1 . GLU 40 40 4141 1 . HIS 41 41 4141 1 . LEU 42 42 4141 1 . ALA 43 43 4141 1 . SER 44 44 4141 1 . LEU 45 45 4141 1 . ILE 46 46 4141 1 . ARG 47 47 4141 1 . LEU 48 48 4141 1 . THR 49 49 4141 1 . PRO 50 50 4141 1 . THR 51 51 4141 1 . GLN 52 52 4141 1 . VAL 53 53 4141 1 . LYS 54 54 4141 1 . ILE 55 55 4141 1 . TRP 56 56 4141 1 . PHE 57 57 4141 1 . GLN 58 58 4141 1 . ASN 59 59 4141 1 . HIS 60 60 4141 1 . ARG 61 61 4141 1 . TYR 62 62 4141 1 . LYS 63 63 4141 1 . THR 64 64 4141 1 . LYS 65 65 4141 1 . ARG 66 66 4141 1 . ALA 67 67 4141 1 . GLN 68 68 4141 1 . ASN 69 69 4141 1 . GLU 70 70 4141 1 . LYS 71 71 4141 1 . GLY 72 72 4141 1 . TYR 73 73 4141 1 . GLU 74 74 4141 1 . GLY 75 75 4141 1 . HIS 76 76 4141 1 . PRO 77 77 4141 1 stop_ save_ save_DNA+ _Entity.Sf_category entity _Entity.Sf_framecode DNA+ _Entity.Entry_ID 4141 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name (+)5'TGTGTCAAGTGGCTGT _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TGTGTCAAGTGGCTGT _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID (+)5'TGTGTCAAGTGGCTGT abbreviation 4141 2 (+)5'TGTGTCAAGTGGCTGT common 4141 2 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 . DT . 4141 2 2 . DG . 4141 2 3 . DT . 4141 2 4 . DG . 4141 2 5 . DT . 4141 2 6 . DC . 4141 2 7 . DA . 4141 2 8 . DA . 4141 2 9 . DG . 4141 2 10 . DT . 4141 2 11 . DG . 4141 2 12 . DG . 4141 2 13 . DC . 4141 2 14 . DT . 4141 2 15 . DG . 4141 2 16 . DT . 4141 2 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 . DT 1 1 4141 2 . DG 2 2 4141 2 . DT 3 3 4141 2 . DG 4 4 4141 2 . DT 5 5 4141 2 . DC 6 6 4141 2 . DA 7 7 4141 2 . DA 8 8 4141 2 . DG 9 9 4141 2 . DT 10 10 4141 2 . DG 11 11 4141 2 . DG 12 12 4141 2 . DC 13 13 4141 2 . DT 14 14 4141 2 . DG 15 15 4141 2 . DT 16 16 4141 2 stop_ save_ save_DNA- _Entity.Sf_category entity _Entity.Sf_framecode DNA- _Entity.Entry_ID 4141 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name (-)5'ACAGCCACTTGACACAA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ACAGCCACTTGACACAA _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID (-)5'ACAGCCACTTGACACAA abbreviation 4141 3 (-)5'ACAGCCACTTGACACAA common 4141 3 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 . DA . 4141 3 2 . DC . 4141 3 3 . DA . 4141 3 4 . DG . 4141 3 5 . DC . 4141 3 6 . DC . 4141 3 7 . DA . 4141 3 8 . DC . 4141 3 9 . DT . 4141 3 10 . DT . 4141 3 11 . DG . 4141 3 12 . DA . 4141 3 13 . DC . 4141 3 14 . DA . 4141 3 15 . DC . 4141 3 16 . DA . 4141 3 17 . DA . 4141 3 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 . DA 1 1 4141 3 . DC 2 2 4141 3 . DA 3 3 4141 3 . DG 4 4 4141 3 . DC 5 5 4141 3 . DC 6 6 4141 3 . DA 7 7 4141 3 . DC 8 8 4141 3 . DT 9 9 4141 3 . DT 10 10 4141 3 . DG 11 11 4141 3 . DA 12 12 4141 3 . DC 13 13 4141 3 . DA 14 14 4141 3 . DC 15 15 4141 3 . DA 16 16 4141 3 . DA 17 17 4141 3 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 4141 _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 $vnd_NK-2 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 4141 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 4141 _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 $vnd_NK-2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . pET11d . . . . . . 4141 1 2 2 $DNA+ . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4141 1 3 3 $DNA- . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4141 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4141 _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 'vnd/NK-2 homeodomain' '[U13C; U-15N]' . . 1 $vnd_NK-2 . . . 1.5 2.0 mM . . . . 4141 1 2 (+)5'TGTGTCAAGTGGCTGT . . . 2 $DNA+ . . . 1.425 1.9 mM . . . . 4141 1 3 (-)5'ACAGCCACTTGACACAA . . . 3 $DNA- . . . 1.425 1.9 mM . . . . 4141 1 4 NaCl . . . . . . . 80 . . mM . . . . 4141 1 5 D2O . . . . . . . 10 . . % . . . . 4141 1 6 H2O . . . . . . . 90 . . % . . . . 4141 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4141 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'vnd/NK-2 homeodomain' [U-15N] . . 1 $vnd_NK-2 . . . 1.5 2.0 mM . . . . 4141 2 2 (+)5'TGTGTCAAGTGGCTGT . . . 2 $DNA+ . . . 1.425 1.9 mM . . . . 4141 2 3 (-)5'ACAGCCACTTGACACAA . . . 3 $DNA- . . . 1.425 1.9 mM . . . . 4141 2 4 NaCl . . . . . . . 80 . . mM . . . . 4141 2 5 D2O . . . . . . . 10 . . % . . . . 4141 2 6 H2O . . . . . . . 90 . . % . . . . 4141 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4141 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'vnd/NK-2 homeodomain' '[U-13C; U-15N]' . . 1 $vnd_NK-2 . . . 1.5 2.0 mM . . . . 4141 3 2 (+)5'TGTGTCAAGTGGCTGT . . . 2 $DNA+ . . . 1.425 1.9 mM . . . . 4141 3 3 (-)5'ACAGCCACTTGACACAA . . . 3 $DNA- . . . 1.425 1.9 mM . . . . 4141 3 4 NaCl . . . . . . . 80 . . mM . . . . 4141 3 5 D2O . . . . . . . 100 . . % . . . . 4141 3 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 4141 _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' 0.08 0.01 M 4141 1 pH 6.0 0.2 n/a 4141 1 temperature 308 0.2 K 4141 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4141 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Fourier transformation' 4141 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 4141 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 4141 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AMX . 600 . . . 4141 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 4141 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N NOESY-HMQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4141 1 2 '1H-13C NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4141 1 3 '1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4141 1 4 '1H-15N HMQC-J' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4141 1 5 '15N experiments in H2O' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4141 1 6 '13C experiments in D2O' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4141 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 4141 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY-HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _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 4141 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _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 4141 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _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 4141 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N HMQC-J' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _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 4141 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N experiments in H2O' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _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 4141 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '13C experiments in D2O' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference _Chem_shift_reference.Entry_ID 4141 _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 . . . . . . . . . 4141 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4141 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4141 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_nmr_chemical_shifts_protein _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode nmr_chemical_shifts_protein _Assigned_chem_shift_list.Entry_ID 4141 _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 $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 . 4141 1 . . 2 $sample_2 . 4141 1 . . 3 $sample_3 . 4141 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 4.22 0.02 . 1 . . . . . . . . 4141 1 2 . 1 1 1 1 ALA HB1 H 1 1.63 0.02 . 1 . . . . . . . . 4141 1 3 . 1 1 1 1 ALA HB2 H 1 1.63 0.02 . 1 . . . . . . . . 4141 1 4 . 1 1 1 1 ALA HB3 H 1 1.63 0.02 . 1 . . . . . . . . 4141 1 5 . 1 1 1 1 ALA CB C 13 19.0 0.4 . 1 . . . . . . . . 4141 1 6 . 1 1 2 2 SER H H 1 8.91 0.02 . 1 . . . . . . . . 4141 1 7 . 1 1 2 2 SER HA H 1 3.93 0.02 . 1 . . . . . . . . 4141 1 8 . 1 1 2 2 SER HB2 H 1 4.48 0.02 . 2 . . . . . . . . 4141 1 9 . 1 1 2 2 SER HB3 H 1 4.56 0.02 . 2 . . . . . . . . 4141 1 10 . 1 1 2 2 SER CB C 13 65.7 0.4 . 1 . . . . . . . . 4141 1 11 . 1 1 3 3 ASP H H 1 8.44 0.02 . 1 . . . . . . . . 4141 1 12 . 1 1 3 3 ASP HA H 1 4.63 0.02 . 1 . . . . . . . . 4141 1 13 . 1 1 3 3 ASP HB2 H 1 2.72 0.02 . 1 . . . . . . . . 4141 1 14 . 1 1 3 3 ASP HB3 H 1 2.72 0.02 . 1 . . . . . . . . 4141 1 15 . 1 1 3 3 ASP CA C 13 54.4 0.4 . 1 . . . . . . . . 4141 1 16 . 1 1 3 3 ASP CB C 13 41.0 0.4 . 1 . . . . . . . . 4141 1 17 . 1 1 3 3 ASP N N 15 122.7 0.2 . 1 . . . . . . . . 4141 1 18 . 1 1 4 4 GLY H H 1 8.32 0.02 . 1 . . . . . . . . 4141 1 19 . 1 1 4 4 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 4141 1 20 . 1 1 4 4 GLY HA3 H 1 3.96 0.02 . 1 . . . . . . . . 4141 1 21 . 1 1 4 4 GLY CA C 13 45.0 0.4 . 1 . . . . . . . . 4141 1 22 . 1 1 4 4 GLY N N 15 109.2 0.2 . 1 . . . . . . . . 4141 1 23 . 1 1 5 5 LEU H H 1 8.09 0.02 . 1 . . . . . . . . 4141 1 24 . 1 1 5 5 LEU HA H 1 4.68 0.02 . 1 . . . . . . . . 4141 1 25 . 1 1 5 5 LEU HB2 H 1 1.58 0.02 . 4 . . . . . . . . 4141 1 26 . 1 1 5 5 LEU HB3 H 1 1.67 0.02 . 4 . . . . . . . . 4141 1 27 . 1 1 5 5 LEU HD11 H 1 0.97 0.02 . 2 . . . . . . . . 4141 1 28 . 1 1 5 5 LEU HD12 H 1 0.97 0.02 . 2 . . . . . . . . 4141 1 29 . 1 1 5 5 LEU HD13 H 1 0.97 0.02 . 2 . . . . . . . . 4141 1 30 . 1 1 5 5 LEU HD21 H 1 0.99 0.02 . 2 . . . . . . . . 4141 1 31 . 1 1 5 5 LEU HD22 H 1 0.99 0.02 . 2 . . . . . . . . 4141 1 32 . 1 1 5 5 LEU HD23 H 1 0.99 0.02 . 2 . . . . . . . . 4141 1 33 . 1 1 5 5 LEU CA C 13 53.2 0.4 . 1 . . . . . . . . 4141 1 34 . 1 1 5 5 LEU CB C 13 42.0 0.4 . 1 . . . . . . . . 4141 1 35 . 1 1 5 5 LEU CD1 C 13 23.3 0.4 . 2 . . . . . . . . 4141 1 36 . 1 1 5 5 LEU CD2 C 13 24.9 0.4 . 2 . . . . . . . . 4141 1 37 . 1 1 5 5 LEU N N 15 123.5 0.2 . 1 . . . . . . . . 4141 1 38 . 1 1 6 6 PRO HA H 1 4.68 0.02 . 1 . . . . . . . . 4141 1 39 . 1 1 6 6 PRO HB2 H 1 1.93 0.02 . 2 . . . . . . . . 4141 1 40 . 1 1 6 6 PRO HB3 H 1 2.32 0.02 . 2 . . . . . . . . 4141 1 41 . 1 1 6 6 PRO HG2 H 1 2.07 0.02 . 1 . . . . . . . . 4141 1 42 . 1 1 6 6 PRO HG3 H 1 2.07 0.02 . 1 . . . . . . . . 4141 1 43 . 1 1 6 6 PRO HD2 H 1 3.68 0.02 . 2 . . . . . . . . 4141 1 44 . 1 1 6 6 PRO HD3 H 1 3.87 0.02 . 2 . . . . . . . . 4141 1 45 . 1 1 6 6 PRO CA C 13 63.0 0.4 . 1 . . . . . . . . 4141 1 46 . 1 1 6 6 PRO CB C 13 31.8 0.4 . 1 . . . . . . . . 4141 1 47 . 1 1 6 6 PRO CG C 13 27.2 0.4 . 1 . . . . . . . . 4141 1 48 . 1 1 6 6 PRO CD C 13 50.6 0.4 . 1 . . . . . . . . 4141 1 49 . 1 1 7 7 ASN H H 1 8.43 0.02 . 1 . . . . . . . . 4141 1 50 . 1 1 7 7 ASN HA H 1 4.68 0.02 . 1 . . . . . . . . 4141 1 51 . 1 1 7 7 ASN HB2 H 1 2.80 0.02 . 2 . . . . . . . . 4141 1 52 . 1 1 7 7 ASN HB3 H 1 2.85 0.02 . 2 . . . . . . . . 4141 1 53 . 1 1 7 7 ASN HD22 H 1 6.93 0.02 . 1 . . . . . . . . 4141 1 54 . 1 1 7 7 ASN HD21 H 1 7.61 0.02 . 1 . . . . . . . . 4141 1 55 . 1 1 7 7 ASN CA C 13 53.2 0.4 . 1 . . . . . . . . 4141 1 56 . 1 1 7 7 ASN CB C 13 38.1 0.4 . 1 . . . . . . . . 4141 1 57 . 1 1 7 7 ASN N N 15 119.3 0.2 . 1 . . . . . . . . 4141 1 58 . 1 1 7 7 ASN ND2 N 15 113.4 0.2 . 1 . . . . . . . . 4141 1 59 . 1 1 8 8 LYS H H 1 8.20 0.02 . 1 . . . . . . . . 4141 1 60 . 1 1 8 8 LYS HA H 1 4.31 0.02 . 1 . . . . . . . . 4141 1 61 . 1 1 8 8 LYS HB2 H 1 1.77 0.02 . 5 . . . . . . . . 4141 1 62 . 1 1 8 8 LYS HB3 H 1 1.87 0.02 . 5 . . . . . . . . 4141 1 63 . 1 1 8 8 LYS HG2 H 1 1.48 0.02 . 5 . . . . . . . . 4141 1 64 . 1 1 8 8 LYS HG3 H 1 1.48 0.02 . 5 . . . . . . . . 4141 1 65 . 1 1 8 8 LYS HD2 H 1 1.75 0.02 . 5 . . . . . . . . 4141 1 66 . 1 1 8 8 LYS HD3 H 1 1.75 0.02 . 5 . . . . . . . . 4141 1 67 . 1 1 8 8 LYS HE2 H 1 3.05 0.02 . 5 . . . . . . . . 4141 1 68 . 1 1 8 8 LYS HE3 H 1 3.05 0.02 . 5 . . . . . . . . 4141 1 69 . 1 1 8 8 LYS CA C 13 55.8 0.4 . 1 . . . . . . . . 4141 1 70 . 1 1 8 8 LYS CB C 13 32.8 0.4 . 5 . . . . . . . . 4141 1 71 . 1 1 8 8 LYS CG C 13 24.6 0.4 . 5 . . . . . . . . 4141 1 72 . 1 1 8 8 LYS CD C 13 29.2 0.4 . 5 . . . . . . . . 4141 1 73 . 1 1 8 8 LYS CE C 13 41.7 0.4 . 5 . . . . . . . . 4141 1 74 . 1 1 8 8 LYS N N 15 122.9 0.4 . 1 . . . . . . . . 4141 1 75 . 1 1 9 9 LYS H H 1 8.37 0.02 . 1 . . . . . . . . 4141 1 76 . 1 1 9 9 LYS HA H 1 4.34 0.02 . 1 . . . . . . . . 4141 1 77 . 1 1 9 9 LYS HB2 H 1 1.77 0.02 . 5 . . . . . . . . 4141 1 78 . 1 1 9 9 LYS HB3 H 1 1.87 0.02 . 5 . . . . . . . . 4141 1 79 . 1 1 9 9 LYS HG2 H 1 1.48 0.02 . 5 . . . . . . . . 4141 1 80 . 1 1 9 9 LYS HG3 H 1 1.48 0.02 . 5 . . . . . . . . 4141 1 81 . 1 1 9 9 LYS HD2 H 1 1.75 0.02 . 5 . . . . . . . . 4141 1 82 . 1 1 9 9 LYS HD3 H 1 1.75 0.02 . 5 . . . . . . . . 4141 1 83 . 1 1 9 9 LYS HE2 H 1 3.05 0.02 . 5 . . . . . . . . 4141 1 84 . 1 1 9 9 LYS HE3 H 1 3.05 0.02 . 5 . . . . . . . . 4141 1 85 . 1 1 9 9 LYS CA C 13 55.8 0.4 . 1 . . . . . . . . 4141 1 86 . 1 1 9 9 LYS CB C 13 32.8 0.4 . 5 . . . . . . . . 4141 1 87 . 1 1 9 9 LYS CG C 13 24.6 0.4 . 5 . . . . . . . . 4141 1 88 . 1 1 9 9 LYS CD C 13 29.2 0.4 . 5 . . . . . . . . 4141 1 89 . 1 1 9 9 LYS CE C 13 41.7 0.4 . 5 . . . . . . . . 4141 1 90 . 1 1 9 9 LYS N N 15 124.1 0.2 . 1 . . . . . . . . 4141 1 91 . 1 1 10 10 ARG H H 1 8.44 0.02 . 1 . . . . . . . . 4141 1 92 . 1 1 10 10 ARG HA H 1 4.43 0.02 . 1 . . . . . . . . 4141 1 93 . 1 1 10 10 ARG HB2 H 1 1.79 0.02 . 2 . . . . . . . . 4141 1 94 . 1 1 10 10 ARG HB3 H 1 1.91 0.02 . 2 . . . . . . . . 4141 1 95 . 1 1 10 10 ARG HG2 H 1 1.67 0.02 . 2 . . . . . . . . 4141 1 96 . 1 1 10 10 ARG HG3 H 1 1.73 0.02 . 2 . . . . . . . . 4141 1 97 . 1 1 10 10 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . 4141 1 98 . 1 1 10 10 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . 4141 1 99 . 1 1 10 10 ARG HE H 1 7.37 0.02 . 1 . . . . . . . . 4141 1 100 . 1 1 10 10 ARG CA C 13 55.5 0.4 . 1 . . . . . . . . 4141 1 101 . 1 1 10 10 ARG CB C 13 31.2 0.4 . 1 . . . . . . . . 4141 1 102 . 1 1 10 10 ARG CG C 13 27.6 0.4 . 1 . . . . . . . . 4141 1 103 . 1 1 10 10 ARG CD C 13 43.3 0.4 . 1 . . . . . . . . 4141 1 104 . 1 1 10 10 ARG N N 15 124.2 0.2 . 1 . . . . . . . . 4141 1 105 . 1 1 10 10 ARG NE N 15 86.2 0.2 . 1 . . . . . . . . 4141 1 106 . 1 1 11 11 LYS H H 1 8.61 0.02 . 1 . . . . . . . . 4141 1 107 . 1 1 11 11 LYS HA H 1 4.35 0.02 . 1 . . . . . . . . 4141 1 108 . 1 1 11 11 LYS HB2 H 1 1.77 0.02 . 2 . . . . . . . . 4141 1 109 . 1 1 11 11 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . 4141 1 110 . 1 1 11 11 LYS HG2 H 1 1.52 0.02 . 1 . . . . . . . . 4141 1 111 . 1 1 11 11 LYS HG3 H 1 1.52 0.02 . 1 . . . . . . . . 4141 1 112 . 1 1 11 11 LYS HD2 H 1 1.75 0.02 . 1 . . . . . . . . 4141 1 113 . 1 1 11 11 LYS HD3 H 1 1.75 0.02 . 1 . . . . . . . . 4141 1 114 . 1 1 11 11 LYS HE2 H 1 3.11 0.02 . 1 . . . . . . . . 4141 1 115 . 1 1 11 11 LYS HE3 H 1 3.11 0.02 . 1 . . . . . . . . 4141 1 116 . 1 1 11 11 LYS CA C 13 55.5 0.4 . 1 . . . . . . . . 4141 1 117 . 1 1 11 11 LYS CB C 13 33.5 0.4 . 1 . . . . . . . . 4141 1 118 . 1 1 11 11 LYS CG C 13 24.6 0.4 . 1 . . . . . . . . 4141 1 119 . 1 1 11 11 LYS CD C 13 29.2 0.4 . 1 . . . . . . . . 4141 1 120 . 1 1 11 11 LYS CE C 13 41.7 0.4 . 1 . . . . . . . . 4141 1 121 . 1 1 11 11 LYS N N 15 124.9 0.2 . 1 . . . . . . . . 4141 1 122 . 1 1 12 12 ARG H H 1 8.33 0.02 . 1 . . . . . . . . 4141 1 123 . 1 1 12 12 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . 4141 1 124 . 1 1 12 12 ARG HB2 H 1 1.79 0.02 . 2 . . . . . . . . 4141 1 125 . 1 1 12 12 ARG HB3 H 1 1.81 0.02 . 2 . . . . . . . . 4141 1 126 . 1 1 12 12 ARG HG2 H 1 1.63 0.02 . 2 . . . . . . . . 4141 1 127 . 1 1 12 12 ARG HG3 H 1 1.73 0.02 . 2 . . . . . . . . 4141 1 128 . 1 1 12 12 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . 4141 1 129 . 1 1 12 12 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . 4141 1 130 . 1 1 12 12 ARG HE H 1 7.38 0.02 . 1 . . . . . . . . 4141 1 131 . 1 1 12 12 ARG CA C 13 55.5 0.4 . 1 . . . . . . . . 4141 1 132 . 1 1 12 12 ARG CB C 13 31.2 0.4 . 1 . . . . . . . . 4141 1 133 . 1 1 12 12 ARG CG C 13 26.9 0.4 . 1 . . . . . . . . 4141 1 134 . 1 1 12 12 ARG CD C 13 43.0 0.4 . 1 . . . . . . . . 4141 1 135 . 1 1 12 12 ARG N N 15 123.2 0.2 . 1 . . . . . . . . 4141 1 136 . 1 1 12 12 ARG NE N 15 87.0 0.2 . 1 . . . . . . . . 4141 1 137 . 1 1 13 13 ARG H H 1 8.44 0.02 . 1 . . . . . . . . 4141 1 138 . 1 1 13 13 ARG HA H 1 4.44 0.02 . 1 . . . . . . . . 4141 1 139 . 1 1 13 13 ARG HB2 H 1 1.81 0.02 . 2 . . . . . . . . 4141 1 140 . 1 1 13 13 ARG HB3 H 1 2.04 0.02 . 2 . . . . . . . . 4141 1 141 . 1 1 13 13 ARG HG2 H 1 1.63 0.02 . 1 . . . . . . . . 4141 1 142 . 1 1 13 13 ARG HG3 H 1 1.63 0.02 . 1 . . . . . . . . 4141 1 143 . 1 1 13 13 ARG HD2 H 1 3.04 0.02 . 1 . . . . . . . . 4141 1 144 . 1 1 13 13 ARG HD3 H 1 3.04 0.02 . 1 . . . . . . . . 4141 1 145 . 1 1 13 13 ARG HE H 1 7.49 0.02 . 1 . . . . . . . . 4141 1 146 . 1 1 13 13 ARG HH11 H 1 6.09 0.02 . 1 . . . . . . . . 4141 1 147 . 1 1 13 13 ARG HH12 H 1 6.09 0.02 . 1 . . . . . . . . 4141 1 148 . 1 1 13 13 ARG HH21 H 1 6.09 0.02 . 1 . . . . . . . . 4141 1 149 . 1 1 13 13 ARG HH22 H 1 6.09 0.02 . 1 . . . . . . . . 4141 1 150 . 1 1 13 13 ARG CA C 13 61.4 0.4 . 1 . . . . . . . . 4141 1 151 . 1 1 13 13 ARG CB C 13 31.1 0.4 . 1 . . . . . . . . 4141 1 152 . 1 1 13 13 ARG CG C 13 26.9 0.4 . 1 . . . . . . . . 4141 1 153 . 1 1 13 13 ARG CD C 13 43.3 0.4 . 1 . . . . . . . . 4141 1 154 . 1 1 13 13 ARG N N 15 125.3 0.2 . 1 . . . . . . . . 4141 1 155 . 1 1 13 13 ARG NE N 15 86.6 0.2 . 1 . . . . . . . . 4141 1 156 . 1 1 13 13 ARG NH1 N 15 72.5 0.2 . 1 . . . . . . . . 4141 1 157 . 1 1 13 13 ARG NH2 N 15 72.5 0.2 . 1 . . . . . . . . 4141 1 158 . 1 1 14 14 VAL H H 1 8.54 0.02 . 1 . . . . . . . . 4141 1 159 . 1 1 14 14 VAL HA H 1 4.17 0.02 . 1 . . . . . . . . 4141 1 160 . 1 1 14 14 VAL HB H 1 2.07 0.02 . 1 . . . . . . . . 4141 1 161 . 1 1 14 14 VAL HG11 H 1 1.01 0.02 . 2 . . . . . . . . 4141 1 162 . 1 1 14 14 VAL HG12 H 1 1.01 0.02 . 2 . . . . . . . . 4141 1 163 . 1 1 14 14 VAL HG13 H 1 1.01 0.02 . 2 . . . . . . . . 4141 1 164 . 1 1 14 14 VAL HG21 H 1 1.03 0.02 . 2 . . . . . . . . 4141 1 165 . 1 1 14 14 VAL HG22 H 1 1.03 0.02 . 2 . . . . . . . . 4141 1 166 . 1 1 14 14 VAL HG23 H 1 1.03 0.02 . 2 . . . . . . . . 4141 1 167 . 1 1 14 14 VAL CA C 13 61.4 0.4 . 1 . . . . . . . . 4141 1 168 . 1 1 14 14 VAL CB C 13 33.1 0.4 . 1 . . . . . . . . 4141 1 169 . 1 1 14 14 VAL CG1 C 13 21.0 0.4 . 1 . . . . . . . . 4141 1 170 . 1 1 14 14 VAL CG2 C 13 21.0 0.4 . 1 . . . . . . . . 4141 1 171 . 1 1 14 14 VAL N N 15 128.7 0.2 . 1 . . . . . . . . 4141 1 172 . 1 1 15 15 LEU H H 1 8.02 0.02 . 1 . . . . . . . . 4141 1 173 . 1 1 15 15 LEU HA H 1 4.17 0.02 . 1 . . . . . . . . 4141 1 174 . 1 1 15 15 LEU HB2 H 1 1.44 0.02 . 2 . . . . . . . . 4141 1 175 . 1 1 15 15 LEU HB3 H 1 1.56 0.02 . 2 . . . . . . . . 4141 1 176 . 1 1 15 15 LEU HG H 1 1.50 0.02 . 2 . . . . . . . . 4141 1 177 . 1 1 15 15 LEU HD11 H 1 0.77 0.02 . 2 . . . . . . . . 4141 1 178 . 1 1 15 15 LEU HD12 H 1 0.77 0.02 . 2 . . . . . . . . 4141 1 179 . 1 1 15 15 LEU HD13 H 1 0.77 0.02 . 2 . . . . . . . . 4141 1 180 . 1 1 15 15 LEU HD21 H 1 0.89 0.02 . 2 . . . . . . . . 4141 1 181 . 1 1 15 15 LEU HD22 H 1 0.89 0.02 . 2 . . . . . . . . 4141 1 182 . 1 1 15 15 LEU HD23 H 1 0.89 0.02 . 2 . . . . . . . . 4141 1 183 . 1 1 15 15 LEU CA C 13 53.2 0.4 . 1 . . . . . . . . 4141 1 184 . 1 1 15 15 LEU CB C 13 43.0 0.4 . 1 . . . . . . . . 4141 1 185 . 1 1 15 15 LEU CG C 13 27.2 0.4 . 1 . . . . . . . . 4141 1 186 . 1 1 15 15 LEU CD1 C 13 23.0 0.4 . 2 . . . . . . . . 4141 1 187 . 1 1 15 15 LEU CD2 C 13 25.3 0.4 . 2 . . . . . . . . 4141 1 188 . 1 1 15 15 LEU N N 15 125.6 0.2 . 1 . . . . . . . . 4141 1 189 . 1 1 16 16 PHE H H 1 9.45 0.02 . 1 . . . . . . . . 4141 1 190 . 1 1 16 16 PHE HA H 1 5.23 0.02 . 1 . . . . . . . . 4141 1 191 . 1 1 16 16 PHE HB2 H 1 3.11 0.02 . 2 . . . . . . . . 4141 1 192 . 1 1 16 16 PHE HB3 H 1 3.40 0.02 . 2 . . . . . . . . 4141 1 193 . 1 1 16 16 PHE HD1 H 1 7.11 0.02 . 1 . . . . . . . . 4141 1 194 . 1 1 16 16 PHE HD2 H 1 7.11 0.02 . 1 . . . . . . . . 4141 1 195 . 1 1 16 16 PHE HE1 H 1 7.48 0.02 . 1 . . . . . . . . 4141 1 196 . 1 1 16 16 PHE HE2 H 1 7.48 0.02 . 1 . . . . . . . . 4141 1 197 . 1 1 16 16 PHE HZ H 1 7.56 0.02 . 1 . . . . . . . . 4141 1 198 . 1 1 16 16 PHE CA C 13 53.2 0.4 . 1 . . . . . . . . 4141 1 199 . 1 1 16 16 PHE CB C 13 36.8 0.4 . 1 . . . . . . . . 4141 1 200 . 1 1 16 16 PHE CD1 C 13 129.1 0.4 . 1 . . . . . . . . 4141 1 201 . 1 1 16 16 PHE CD2 C 13 129.1 0.4 . 1 . . . . . . . . 4141 1 202 . 1 1 16 16 PHE CE1 C 13 130.4 0.4 . 1 . . . . . . . . 4141 1 203 . 1 1 16 16 PHE CE2 C 13 130.4 0.4 . 1 . . . . . . . . 4141 1 204 . 1 1 16 16 PHE CZ C 13 128.1 0.4 . 1 . . . . . . . . 4141 1 205 . 1 1 16 16 PHE N N 15 125.6 0.2 . 1 . . . . . . . . 4141 1 206 . 1 1 17 17 THR H H 1 9.26 0.02 . 1 . . . . . . . . 4141 1 207 . 1 1 17 17 THR HA H 1 4.44 0.02 . 1 . . . . . . . . 4141 1 208 . 1 1 17 17 THR HB H 1 4.82 0.02 . 1 . . . . . . . . 4141 1 209 . 1 1 17 17 THR HG1 H 1 5.62 0.02 . 1 . . . . . . . . 4141 1 210 . 1 1 17 17 THR HG21 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 211 . 1 1 17 17 THR HG22 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 212 . 1 1 17 17 THR HG23 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 213 . 1 1 17 17 THR CA C 13 60.7 0.4 . 1 . . . . . . . . 4141 1 214 . 1 1 17 17 THR CB C 13 70.6 0.4 . 1 . . . . . . . . 4141 1 215 . 1 1 17 17 THR CG2 C 13 21.6 0.4 . 1 . . . . . . . . 4141 1 216 . 1 1 17 17 THR N N 15 114.8 0.2 . 1 . . . . . . . . 4141 1 217 . 1 1 18 18 LYS H H 1 8.88 0.02 . 1 . . . . . . . . 4141 1 218 . 1 1 18 18 LYS HA H 1 4.11 0.02 . 1 . . . . . . . . 4141 1 219 . 1 1 18 18 LYS HB2 H 1 1.81 0.02 . 2 . . . . . . . . 4141 1 220 . 1 1 18 18 LYS HB3 H 1 1.91 0.02 . 2 . . . . . . . . 4141 1 221 . 1 1 18 18 LYS HG2 H 1 1.50 0.02 . 2 . . . . . . . . 4141 1 222 . 1 1 18 18 LYS HG3 H 1 1.63 0.02 . 2 . . . . . . . . 4141 1 223 . 1 1 18 18 LYS HD2 H 1 1.75 0.02 . 1 . . . . . . . . 4141 1 224 . 1 1 18 18 LYS HD3 H 1 1.75 0.02 . 1 . . . . . . . . 4141 1 225 . 1 1 18 18 LYS HE2 H 1 3.05 0.02 . 1 . . . . . . . . 4141 1 226 . 1 1 18 18 LYS HE3 H 1 3.05 0.02 . 1 . . . . . . . . 4141 1 227 . 1 1 18 18 LYS CA C 13 59.1 0.4 . 1 . . . . . . . . 4141 1 228 . 1 1 18 18 LYS CB C 13 31.5 0.4 . 1 . . . . . . . . 4141 1 229 . 1 1 18 18 LYS CG C 13 25.3 0.4 . 1 . . . . . . . . 4141 1 230 . 1 1 18 18 LYS CD C 13 28.6 0.4 . 1 . . . . . . . . 4141 1 231 . 1 1 18 18 LYS CE C 13 41.7 0.4 . 1 . . . . . . . . 4141 1 232 . 1 1 18 18 LYS N N 15 121.8 0.2 . 1 . . . . . . . . 4141 1 233 . 1 1 19 19 ALA H H 1 8.18 0.02 . 1 . . . . . . . . 4141 1 234 . 1 1 19 19 ALA HA H 1 4.21 0.02 . 1 . . . . . . . . 4141 1 235 . 1 1 19 19 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 4141 1 236 . 1 1 19 19 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 4141 1 237 . 1 1 19 19 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 4141 1 238 . 1 1 19 19 ALA CA C 13 54.8 0.4 . 1 . . . . . . . . 4141 1 239 . 1 1 19 19 ALA CB C 13 18.0 0.4 . 1 . . . . . . . . 4141 1 240 . 1 1 19 19 ALA N N 15 121.1 0.2 . 1 . . . . . . . . 4141 1 241 . 1 1 20 20 GLN H H 1 7.74 0.02 . 1 . . . . . . . . 4141 1 242 . 1 1 20 20 GLN HA H 1 3.75 0.02 . 1 . . . . . . . . 4141 1 243 . 1 1 20 20 GLN HB2 H 1 1.39 0.02 . 2 . . . . . . . . 4141 1 244 . 1 1 20 20 GLN HB3 H 1 2.56 0.02 . 2 . . . . . . . . 4141 1 245 . 1 1 20 20 GLN HG2 H 1 2.43 0.02 . 2 . . . . . . . . 4141 1 246 . 1 1 20 20 GLN HG3 H 1 2.56 0.02 . 2 . . . . . . . . 4141 1 247 . 1 1 20 20 GLN HE22 H 1 6.32 0.02 . 1 . . . . . . . . 4141 1 248 . 1 1 20 20 GLN HE21 H 1 7.61 0.02 . 1 . . . . . . . . 4141 1 249 . 1 1 20 20 GLN CA C 13 59.1 0.4 . 1 . . . . . . . . 4141 1 250 . 1 1 20 20 GLN CB C 13 28.0 0.4 . 1 . . . . . . . . 4141 1 251 . 1 1 20 20 GLN CG C 13 34.8 0.4 . 1 . . . . . . . . 4141 1 252 . 1 1 20 20 GLN N N 15 118.6 0.2 . 1 . . . . . . . . 4141 1 253 . 1 1 20 20 GLN NE2 N 15 110.6 0.2 . 1 . . . . . . . . 4141 1 254 . 1 1 21 21 THR H H 1 8.67 0.02 . 1 . . . . . . . . 4141 1 255 . 1 1 21 21 THR HA H 1 3.58 0.02 . 1 . . . . . . . . 4141 1 256 . 1 1 21 21 THR HB H 1 4.28 0.02 . 1 . . . . . . . . 4141 1 257 . 1 1 21 21 THR HG21 H 1 1.42 0.02 . 1 . . . . . . . . 4141 1 258 . 1 1 21 21 THR HG22 H 1 1.42 0.02 . 1 . . . . . . . . 4141 1 259 . 1 1 21 21 THR HG23 H 1 1.42 0.02 . 1 . . . . . . . . 4141 1 260 . 1 1 21 21 THR CA C 13 67.0 0.4 . 1 . . . . . . . . 4141 1 261 . 1 1 21 21 THR CB C 13 68.3 0.4 . 1 . . . . . . . . 4141 1 262 . 1 1 21 21 THR CG2 C 13 22.6 0.4 . 1 . . . . . . . . 4141 1 263 . 1 1 21 21 THR N N 15 115.1 0.2 . 1 . . . . . . . . 4141 1 264 . 1 1 22 22 TYR H H 1 8.59 0.02 . 1 . . . . . . . . 4141 1 265 . 1 1 22 22 TYR HA H 1 4.23 0.02 . 1 . . . . . . . . 4141 1 266 . 1 1 22 22 TYR HB2 H 1 3.07 0.02 . 2 . . . . . . . . 4141 1 267 . 1 1 22 22 TYR HB3 H 1 3.27 0.02 . 2 . . . . . . . . 4141 1 268 . 1 1 22 22 TYR HD1 H 1 7.15 0.02 . 1 . . . . . . . . 4141 1 269 . 1 1 22 22 TYR HD2 H 1 7.15 0.02 . 1 . . . . . . . . 4141 1 270 . 1 1 22 22 TYR HE1 H 1 6.81 0.02 . 1 . . . . . . . . 4141 1 271 . 1 1 22 22 TYR HE2 H 1 6.81 0.02 . 1 . . . . . . . . 4141 1 272 . 1 1 22 22 TYR CA C 13 61.1 0.4 . 1 . . . . . . . . 4141 1 273 . 1 1 22 22 TYR CB C 13 38.1 0.4 . 1 . . . . . . . . 4141 1 274 . 1 1 22 22 TYR CD1 C 13 132.0 0.4 . 1 . . . . . . . . 4141 1 275 . 1 1 22 22 TYR CD2 C 13 132.0 0.4 . 1 . . . . . . . . 4141 1 276 . 1 1 22 22 TYR CE1 C 13 116.8 0.4 . 1 . . . . . . . . 4141 1 277 . 1 1 22 22 TYR CE2 C 13 116.8 0.4 . 1 . . . . . . . . 4141 1 278 . 1 1 22 22 TYR N N 15 121.8 0.2 . 1 . . . . . . . . 4141 1 279 . 1 1 23 23 GLU H H 1 7.41 0.02 . 1 . . . . . . . . 4141 1 280 . 1 1 23 23 GLU HA H 1 4.09 0.02 . 1 . . . . . . . . 4141 1 281 . 1 1 23 23 GLU HB2 H 1 1.91 0.02 . 2 . . . . . . . . 4141 1 282 . 1 1 23 23 GLU HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4141 1 283 . 1 1 23 23 GLU HG2 H 1 2.22 0.02 . 2 . . . . . . . . 4141 1 284 . 1 1 23 23 GLU HG3 H 1 2.52 0.02 . 2 . . . . . . . . 4141 1 285 . 1 1 23 23 GLU CA C 13 57.8 0.4 . 1 . . . . . . . . 4141 1 286 . 1 1 23 23 GLU CB C 13 29.5 0.4 . 1 . . . . . . . . 4141 1 287 . 1 1 23 23 GLU CG C 13 34.4 0.4 . 1 . . . . . . . . 4141 1 288 . 1 1 23 23 GLU N N 15 118.6 0.2 . 1 . . . . . . . . 4141 1 289 . 1 1 24 24 LEU H H 1 7.80 0.02 . 1 . . . . . . . . 4141 1 290 . 1 1 24 24 LEU HA H 1 3.45 0.02 . 1 . . . . . . . . 4141 1 291 . 1 1 24 24 LEU HB2 H 1 -1.29 0.02 . 2 . . . . . . . . 4141 1 292 . 1 1 24 24 LEU HB3 H 1 0.66 0.02 . 2 . . . . . . . . 4141 1 293 . 1 1 24 24 LEU HG H 1 1.08 0.02 . 1 . . . . . . . . 4141 1 294 . 1 1 24 24 LEU HD11 H 1 -0.44 0.02 . 2 . . . . . . . . 4141 1 295 . 1 1 24 24 LEU HD12 H 1 -0.44 0.02 . 2 . . . . . . . . 4141 1 296 . 1 1 24 24 LEU HD13 H 1 -0.44 0.02 . 2 . . . . . . . . 4141 1 297 . 1 1 24 24 LEU HD21 H 1 0.52 0.02 . 2 . . . . . . . . 4141 1 298 . 1 1 24 24 LEU HD22 H 1 0.52 0.02 . 2 . . . . . . . . 4141 1 299 . 1 1 24 24 LEU HD23 H 1 0.52 0.02 . 2 . . . . . . . . 4141 1 300 . 1 1 24 24 LEU CA C 13 58.4 0.4 . 1 . . . . . . . . 4141 1 301 . 1 1 24 24 LEU CB C 13 38.3 0.4 . 1 . . . . . . . . 4141 1 302 . 1 1 24 24 LEU CG C 13 25.6 0.4 . 1 . . . . . . . . 4141 1 303 . 1 1 24 24 LEU CD1 C 13 23.0 0.4 . 2 . . . . . . . . 4141 1 304 . 1 1 24 24 LEU CD2 C 13 23.3 0.4 . 2 . . . . . . . . 4141 1 305 . 1 1 24 24 LEU N N 15 122.8 0.2 . 1 . . . . . . . . 4141 1 306 . 1 1 25 25 GLU H H 1 8.40 0.02 . 1 . . . . . . . . 4141 1 307 . 1 1 25 25 GLU HA H 1 3.93 0.02 . 1 . . . . . . . . 4141 1 308 . 1 1 25 25 GLU HB2 H 1 1.99 0.02 . 2 . . . . . . . . 4141 1 309 . 1 1 25 25 GLU HB3 H 1 2.11 0.02 . 2 . . . . . . . . 4141 1 310 . 1 1 25 25 GLU HG2 H 1 2.28 0.02 . 2 . . . . . . . . 4141 1 311 . 1 1 25 25 GLU HG3 H 1 2.56 0.02 . 2 . . . . . . . . 4141 1 312 . 1 1 25 25 GLU CA C 13 59.7 0.4 . 1 . . . . . . . . 4141 1 313 . 1 1 25 25 GLU CB C 13 29.2 0.4 . 1 . . . . . . . . 4141 1 314 . 1 1 25 25 GLU CG C 13 36.4 0.4 . 1 . . . . . . . . 4141 1 315 . 1 1 25 25 GLU N N 15 118.3 0.2 . 1 . . . . . . . . 4141 1 316 . 1 1 26 26 ARG H H 1 8.10 0.02 . 1 . . . . . . . . 4141 1 317 . 1 1 26 26 ARG HA H 1 3.85 0.02 . 1 . . . . . . . . 4141 1 318 . 1 1 26 26 ARG HB2 H 1 1.63 0.02 . 2 . . . . . . . . 4141 1 319 . 1 1 26 26 ARG HB3 H 1 1.77 0.02 . 2 . . . . . . . . 4141 1 320 . 1 1 26 26 ARG HG2 H 1 1.44 0.02 . 2 . . . . . . . . 4141 1 321 . 1 1 26 26 ARG HG3 H 1 1.54 0.02 . 2 . . . . . . . . 4141 1 322 . 1 1 26 26 ARG HD2 H 1 2.97 0.02 . 2 . . . . . . . . 4141 1 323 . 1 1 26 26 ARG HD3 H 1 3.15 0.02 . 2 . . . . . . . . 4141 1 324 . 1 1 26 26 ARG HE H 1 7.51 0.02 . 1 . . . . . . . . 4141 1 325 . 1 1 26 26 ARG HH11 H 1 6.80 0.02 . 5 . . . . . . . . 4141 1 326 . 1 1 26 26 ARG HH12 H 1 6.80 0.02 . 5 . . . . . . . . 4141 1 327 . 1 1 26 26 ARG HH21 H 1 6.80 0.02 . 5 . . . . . . . . 4141 1 328 . 1 1 26 26 ARG HH22 H 1 6.80 0.02 . 5 . . . . . . . . 4141 1 329 . 1 1 26 26 ARG CA C 13 59.1 0.4 . 1 . . . . . . . . 4141 1 330 . 1 1 26 26 ARG CB C 13 30.2 0.4 . 1 . . . . . . . . 4141 1 331 . 1 1 26 26 ARG CG C 13 27.2 0.4 . 1 . . . . . . . . 4141 1 332 . 1 1 26 26 ARG CD C 13 43.3 0.4 . 1 . . . . . . . . 4141 1 333 . 1 1 26 26 ARG N N 15 120.0 0.2 . 1 . . . . . . . . 4141 1 334 . 1 1 26 26 ARG NE N 15 85.4 0.2 . 1 . . . . . . . . 4141 1 335 . 1 1 26 26 ARG NH1 N 15 73.3 0.2 . 5 . . . . . . . . 4141 1 336 . 1 1 26 26 ARG NH2 N 15 73.3 0.2 . 5 . . . . . . . . 4141 1 337 . 1 1 27 27 ARG H H 1 7.88 0.02 . 1 . . . . . . . . 4141 1 338 . 1 1 27 27 ARG HA H 1 4.29 0.02 . 1 . . . . . . . . 4141 1 339 . 1 1 27 27 ARG HB2 H 1 2.09 0.02 . 2 . . . . . . . . 4141 1 340 . 1 1 27 27 ARG HB3 H 1 2.26 0.02 . 2 . . . . . . . . 4141 1 341 . 1 1 27 27 ARG HG2 H 1 1.75 0.02 . 2 . . . . . . . . 4141 1 342 . 1 1 27 27 ARG HG3 H 1 1.87 0.02 . 2 . . . . . . . . 4141 1 343 . 1 1 27 27 ARG HD2 H 1 3.38 0.02 . 2 . . . . . . . . 4141 1 344 . 1 1 27 27 ARG HD3 H 1 3.48 0.02 . 2 . . . . . . . . 4141 1 345 . 1 1 27 27 ARG HE H 1 7.75 0.02 . 1 . . . . . . . . 4141 1 346 . 1 1 27 27 ARG CA C 13 56.8 0.4 . 1 . . . . . . . . 4141 1 347 . 1 1 27 27 ARG CB C 13 28.9 0.4 . 1 . . . . . . . . 4141 1 348 . 1 1 27 27 ARG CG C 13 26.9 0.4 . 1 . . . . . . . . 4141 1 349 . 1 1 27 27 ARG CD C 13 41.4 0.4 . 1 . . . . . . . . 4141 1 350 . 1 1 27 27 ARG N N 15 119.7 0.2 . 1 . . . . . . . . 4141 1 351 . 1 1 27 27 ARG NE N 15 85.8 0.2 . 1 . . . . . . . . 4141 1 352 . 1 1 28 28 PHE H H 1 8.89 0.02 . 1 . . . . . . . . 4141 1 353 . 1 1 28 28 PHE HA H 1 4.82 0.02 . 1 . . . . . . . . 4141 1 354 . 1 1 28 28 PHE HB2 H 1 3.13 0.02 . 2 . . . . . . . . 4141 1 355 . 1 1 28 28 PHE HB3 H 1 3.20 0.02 . 2 . . . . . . . . 4141 1 356 . 1 1 28 28 PHE HD1 H 1 7.16 0.02 . 1 . . . . . . . . 4141 1 357 . 1 1 28 28 PHE HD2 H 1 7.16 0.02 . 1 . . . . . . . . 4141 1 358 . 1 1 28 28 PHE HE1 H 1 7.37 0.02 . 1 . . . . . . . . 4141 1 359 . 1 1 28 28 PHE HE2 H 1 7.37 0.02 . 1 . . . . . . . . 4141 1 360 . 1 1 28 28 PHE HZ H 1 6.92 0.02 . 1 . . . . . . . . 4141 1 361 . 1 1 28 28 PHE CA C 13 59.8 0.4 . 1 . . . . . . . . 4141 1 362 . 1 1 28 28 PHE CB C 13 39.6 0.4 . 1 . . . . . . . . 4141 1 363 . 1 1 28 28 PHE CD1 C 13 131.7 0.4 . 1 . . . . . . . . 4141 1 364 . 1 1 28 28 PHE CD2 C 13 131.7 0.4 . 1 . . . . . . . . 4141 1 365 . 1 1 28 28 PHE CE1 C 13 129.7 0.4 . 1 . . . . . . . . 4141 1 366 . 1 1 28 28 PHE CE2 C 13 129.7 0.4 . 1 . . . . . . . . 4141 1 367 . 1 1 28 28 PHE CZ C 13 127.5 0.4 . 1 . . . . . . . . 4141 1 368 . 1 1 28 28 PHE N N 15 123.2 0.2 . 1 . . . . . . . . 4141 1 369 . 1 1 29 29 ARG H H 1 7.82 0.02 . 1 . . . . . . . . 4141 1 370 . 1 1 29 29 ARG HA H 1 4.01 0.02 . 1 . . . . . . . . 4141 1 371 . 1 1 29 29 ARG HB2 H 1 1.97 0.02 . 1 . . . . . . . . 4141 1 372 . 1 1 29 29 ARG HB3 H 1 1.97 0.02 . 1 . . . . . . . . 4141 1 373 . 1 1 29 29 ARG HG2 H 1 1.77 0.02 . 2 . . . . . . . . 4141 1 374 . 1 1 29 29 ARG HG3 H 1 2.01 0.02 . 2 . . . . . . . . 4141 1 375 . 1 1 29 29 ARG HD2 H 1 3.23 0.02 . 2 . . . . . . . . 4141 1 376 . 1 1 29 29 ARG HD3 H 1 3.30 0.02 . 2 . . . . . . . . 4141 1 377 . 1 1 29 29 ARG HE H 1 7.48 0.02 . 1 . . . . . . . . 4141 1 378 . 1 1 29 29 ARG CA C 13 58.1 0.4 . 1 . . . . . . . . 4141 1 379 . 1 1 29 29 ARG CB C 13 30.2 0.4 . 1 . . . . . . . . 4141 1 380 . 1 1 29 29 ARG CG C 13 27.9 0.4 . 1 . . . . . . . . 4141 1 381 . 1 1 29 29 ARG CD C 13 43.3 0.4 . 1 . . . . . . . . 4141 1 382 . 1 1 29 29 ARG N N 15 114.8 0.2 . 1 . . . . . . . . 4141 1 383 . 1 1 29 29 ARG NE N 15 86.6 0.2 . 1 . . . . . . . . 4141 1 384 . 1 1 30 30 GLN H H 1 7.52 0.02 . 1 . . . . . . . . 4141 1 385 . 1 1 30 30 GLN HA H 1 4.37 0.02 . 1 . . . . . . . . 4141 1 386 . 1 1 30 30 GLN HB2 H 1 2.28 0.02 . 2 . . . . . . . . 4141 1 387 . 1 1 30 30 GLN HB3 H 1 2.34 0.02 . 2 . . . . . . . . 4141 1 388 . 1 1 30 30 GLN HG2 H 1 2.42 0.02 . 2 . . . . . . . . 4141 1 389 . 1 1 30 30 GLN HG3 H 1 2.60 0.02 . 2 . . . . . . . . 4141 1 390 . 1 1 30 30 GLN HE22 H 1 6.79 0.02 . 1 . . . . . . . . 4141 1 391 . 1 1 30 30 GLN HE21 H 1 7.44 0.02 . 1 . . . . . . . . 4141 1 392 . 1 1 30 30 GLN CA C 13 56.5 0.4 . 1 . . . . . . . . 4141 1 393 . 1 1 30 30 GLN CB C 13 30.2 0.4 . 1 . . . . . . . . 4141 1 394 . 1 1 30 30 GLN CG C 13 33.5 0.4 . 1 . . . . . . . . 4141 1 395 . 1 1 30 30 GLN N N 15 116.5 0.2 . 1 . . . . . . . . 4141 1 396 . 1 1 30 30 GLN NE2 N 15 111.6 0.2 . 1 . . . . . . . . 4141 1 397 . 1 1 31 31 GLN H H 1 8.47 0.02 . 1 . . . . . . . . 4141 1 398 . 1 1 31 31 GLN HA H 1 4.54 0.02 . 1 . . . . . . . . 4141 1 399 . 1 1 31 31 GLN HB2 H 1 2.07 0.02 . 2 . . . . . . . . 4141 1 400 . 1 1 31 31 GLN HB3 H 1 2.17 0.02 . 2 . . . . . . . . 4141 1 401 . 1 1 31 31 GLN HG2 H 1 2.40 0.02 . 1 . . . . . . . . 4141 1 402 . 1 1 31 31 GLN HG3 H 1 2.40 0.02 . 1 . . . . . . . . 4141 1 403 . 1 1 31 31 GLN HE22 H 1 7.65 0.02 . 1 . . . . . . . . 4141 1 404 . 1 1 31 31 GLN HE21 H 1 7.72 0.02 . 1 . . . . . . . . 4141 1 405 . 1 1 31 31 GLN CA C 13 55.2 0.4 . 1 . . . . . . . . 4141 1 406 . 1 1 31 31 GLN CB C 13 32.1 0.4 . 1 . . . . . . . . 4141 1 407 . 1 1 31 31 GLN CG C 13 34.1 0.4 . 1 . . . . . . . . 4141 1 408 . 1 1 31 31 GLN N N 15 120.7 0.2 . 1 . . . . . . . . 4141 1 409 . 1 1 31 31 GLN NE2 N 15 115.1 0.2 . 1 . . . . . . . . 4141 1 410 . 1 1 32 32 ARG H H 1 8.24 0.02 . 1 . . . . . . . . 4141 1 411 . 1 1 32 32 ARG HA H 1 3.95 0.02 . 1 . . . . . . . . 4141 1 412 . 1 1 32 32 ARG HB2 H 1 1.44 0.02 . 2 . . . . . . . . 4141 1 413 . 1 1 32 32 ARG HB3 H 1 1.58 0.02 . 2 . . . . . . . . 4141 1 414 . 1 1 32 32 ARG HG2 H 1 0.89 0.02 . 2 . . . . . . . . 4141 1 415 . 1 1 32 32 ARG HG3 H 1 1.42 0.02 . 2 . . . . . . . . 4141 1 416 . 1 1 32 32 ARG HD2 H 1 2.91 0.02 . 2 . . . . . . . . 4141 1 417 . 1 1 32 32 ARG HD3 H 1 3.03 0.02 . 2 . . . . . . . . 4141 1 418 . 1 1 32 32 ARG HE H 1 7.21 0.02 . 1 . . . . . . . . 4141 1 419 . 1 1 32 32 ARG CA C 13 56.8 0.4 . 1 . . . . . . . . 4141 1 420 . 1 1 32 32 ARG CB C 13 31.2 0.4 . 1 . . . . . . . . 4141 1 421 . 1 1 32 32 ARG CG C 13 27.9 0.4 . 1 . . . . . . . . 4141 1 422 . 1 1 32 32 ARG CD C 13 43.0 0.4 . 1 . . . . . . . . 4141 1 423 . 1 1 32 32 ARG N N 15 120.0 0.2 . 1 . . . . . . . . 4141 1 424 . 1 1 32 32 ARG NE N 15 110.8 0.2 . 1 . . . . . . . . 4141 1 425 . 1 1 33 33 TYR H H 1 7.64 0.02 . 1 . . . . . . . . 4141 1 426 . 1 1 33 33 TYR HA H 1 4.70 0.02 . 1 . . . . . . . . 4141 1 427 . 1 1 33 33 TYR HB2 H 1 2.77 0.02 . 2 . . . . . . . . 4141 1 428 . 1 1 33 33 TYR HB3 H 1 3.05 0.02 . 2 . . . . . . . . 4141 1 429 . 1 1 33 33 TYR HD1 H 1 7.30 0.02 . 1 . . . . . . . . 4141 1 430 . 1 1 33 33 TYR HD2 H 1 7.30 0.02 . 1 . . . . . . . . 4141 1 431 . 1 1 33 33 TYR HE1 H 1 6.86 0.02 . 1 . . . . . . . . 4141 1 432 . 1 1 33 33 TYR HE2 H 1 6.86 0.02 . 1 . . . . . . . . 4141 1 433 . 1 1 33 33 TYR CA C 13 56.5 0.4 . 1 . . . . . . . . 4141 1 434 . 1 1 33 33 TYR CB C 13 41.0 0.4 . 1 . . . . . . . . 4141 1 435 . 1 1 33 33 TYR CD1 C 13 132.6 0.4 . 1 . . . . . . . . 4141 1 436 . 1 1 33 33 TYR CD2 C 13 132.6 0.4 . 1 . . . . . . . . 4141 1 437 . 1 1 33 33 TYR CE1 C 13 116.1 0.4 . 1 . . . . . . . . 4141 1 438 . 1 1 33 33 TYR CE2 C 13 116.1 0.4 . 1 . . . . . . . . 4141 1 439 . 1 1 33 33 TYR N N 15 114.4 0.2 . 1 . . . . . . . . 4141 1 440 . 1 1 34 34 LEU H H 1 8.32 0.02 . 1 . . . . . . . . 4141 1 441 . 1 1 34 34 LEU HA H 1 4.73 0.02 . 1 . . . . . . . . 4141 1 442 . 1 1 34 34 LEU HB2 H 1 1.10 0.02 . 2 . . . . . . . . 4141 1 443 . 1 1 34 34 LEU HB3 H 1 1.36 0.02 . 2 . . . . . . . . 4141 1 444 . 1 1 34 34 LEU HG H 1 0.79 0.02 . 1 . . . . . . . . 4141 1 445 . 1 1 34 34 LEU HD11 H 1 0.13 0.02 . 2 . . . . . . . . 4141 1 446 . 1 1 34 34 LEU HD12 H 1 0.13 0.02 . 2 . . . . . . . . 4141 1 447 . 1 1 34 34 LEU HD13 H 1 0.13 0.02 . 2 . . . . . . . . 4141 1 448 . 1 1 34 34 LEU HD21 H 1 0.48 0.02 . 2 . . . . . . . . 4141 1 449 . 1 1 34 34 LEU HD22 H 1 0.48 0.02 . 2 . . . . . . . . 4141 1 450 . 1 1 34 34 LEU HD23 H 1 0.48 0.02 . 2 . . . . . . . . 4141 1 451 . 1 1 34 34 LEU CA C 13 52.9 0.4 . 1 . . . . . . . . 4141 1 452 . 1 1 34 34 LEU CB C 13 45.6 0.4 . 1 . . . . . . . . 4141 1 453 . 1 1 34 34 LEU CG C 13 26.6 0.4 . 1 . . . . . . . . 4141 1 454 . 1 1 34 34 LEU CD1 C 13 26.2 0.4 . 2 . . . . . . . . 4141 1 455 . 1 1 34 34 LEU CD2 C 13 23.3 0.4 . 2 . . . . . . . . 4141 1 456 . 1 1 34 34 LEU N N 15 121.5 0.2 . 1 . . . . . . . . 4141 1 457 . 1 1 35 35 SER H H 1 9.18 0.02 . 1 . . . . . . . . 4141 1 458 . 1 1 35 35 SER HA H 1 4.62 0.02 . 1 . . . . . . . . 4141 1 459 . 1 1 35 35 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . 4141 1 460 . 1 1 35 35 SER HB3 H 1 4.25 0.02 . 2 . . . . . . . . 4141 1 461 . 1 1 35 35 SER CA C 13 57.1 0.4 . 1 . . . . . . . . 4141 1 462 . 1 1 35 35 SER CB C 13 64.7 0.4 . 1 . . . . . . . . 4141 1 463 . 1 1 35 35 SER N N 15 121.5 0.2 . 1 . . . . . . . . 4141 1 464 . 1 1 36 36 ALA H H 1 9.32 0.02 . 1 . . . . . . . . 4141 1 465 . 1 1 36 36 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . 4141 1 466 . 1 1 36 36 ALA HB1 H 1 1.65 0.02 . 1 . . . . . . . . 4141 1 467 . 1 1 36 36 ALA HB2 H 1 1.65 0.02 . 1 . . . . . . . . 4141 1 468 . 1 1 36 36 ALA HB3 H 1 1.65 0.02 . 1 . . . . . . . . 4141 1 469 . 1 1 36 36 ALA CA C 13 57.5 0.4 . 1 . . . . . . . . 4141 1 470 . 1 1 36 36 ALA CB C 13 15.4 0.4 . 1 . . . . . . . . 4141 1 471 . 1 1 36 36 ALA N N 15 124.2 0.2 . 1 . . . . . . . . 4141 1 472 . 1 1 37 37 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . 4141 1 473 . 1 1 37 37 PRO HB2 H 1 1.82 0.02 . 2 . . . . . . . . 4141 1 474 . 1 1 37 37 PRO HB3 H 1 2.36 0.02 . 2 . . . . . . . . 4141 1 475 . 1 1 37 37 PRO HG2 H 1 2.05 0.02 . 2 . . . . . . . . 4141 1 476 . 1 1 37 37 PRO HG3 H 1 2.15 0.02 . 2 . . . . . . . . 4141 1 477 . 1 1 37 37 PRO HD2 H 1 3.83 0.02 . 2 . . . . . . . . 4141 1 478 . 1 1 37 37 PRO HD3 H 1 3.95 0.02 . 2 . . . . . . . . 4141 1 479 . 1 1 37 37 PRO CA C 13 66.0 0.4 . 1 . . . . . . . . 4141 1 480 . 1 1 37 37 PRO CB C 13 30.9 0.4 . 1 . . . . . . . . 4141 1 481 . 1 1 37 37 PRO CG C 13 28.7 0.4 . 1 . . . . . . . . 4141 1 482 . 1 1 37 37 PRO CD C 13 49.6 0.4 . 1 . . . . . . . . 4141 1 483 . 1 1 38 38 GLU H H 1 7.13 0.02 . 1 . . . . . . . . 4141 1 484 . 1 1 38 38 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 4141 1 485 . 1 1 38 38 GLU HB2 H 1 1.93 0.02 . 2 . . . . . . . . 4141 1 486 . 1 1 38 38 GLU HB3 H 1 2.34 0.02 . 2 . . . . . . . . 4141 1 487 . 1 1 38 38 GLU HG2 H 1 2.22 0.02 . 2 . . . . . . . . 4141 1 488 . 1 1 38 38 GLU HG3 H 1 2.36 0.02 . 2 . . . . . . . . 4141 1 489 . 1 1 38 38 GLU CA C 13 58.8 0.4 . 1 . . . . . . . . 4141 1 490 . 1 1 38 38 GLU CB C 13 30.9 0.4 . 1 . . . . . . . . 4141 1 491 . 1 1 38 38 GLU CG C 13 37.4 0.4 . 1 . . . . . . . . 4141 1 492 . 1 1 38 38 GLU N N 15 117.6 0.2 . 1 . . . . . . . . 4141 1 493 . 1 1 39 39 ARG H H 1 8.77 0.02 . 1 . . . . . . . . 4141 1 494 . 1 1 39 39 ARG HA H 1 3.86 0.02 . 1 . . . . . . . . 4141 1 495 . 1 1 39 39 ARG HB2 H 1 1.91 0.02 . 2 . . . . . . . . 4141 1 496 . 1 1 39 39 ARG HB3 H 1 2.12 0.02 . 2 . . . . . . . . 4141 1 497 . 1 1 39 39 ARG HG2 H 1 1.44 0.02 . 2 . . . . . . . . 4141 1 498 . 1 1 39 39 ARG HG3 H 1 1.79 0.02 . 2 . . . . . . . . 4141 1 499 . 1 1 39 39 ARG HD2 H 1 3.25 0.02 . 2 . . . . . . . . 4141 1 500 . 1 1 39 39 ARG HD3 H 1 3.45 0.02 . 2 . . . . . . . . 4141 1 501 . 1 1 39 39 ARG HE H 1 7.76 0.02 . 1 . . . . . . . . 4141 1 502 . 1 1 39 39 ARG CA C 13 59.8 0.4 . 1 . . . . . . . . 4141 1 503 . 1 1 39 39 ARG CB C 13 30.9 0.4 . 1 . . . . . . . . 4141 1 504 . 1 1 39 39 ARG CG C 13 28.3 0.4 . 1 . . . . . . . . 4141 1 505 . 1 1 39 39 ARG CD C 13 44.0 0.4 . 1 . . . . . . . . 4141 1 506 . 1 1 39 39 ARG N N 15 122.1 0.2 . 1 . . . . . . . . 4141 1 507 . 1 1 39 39 ARG NE N 15 82.7 0.2 . 1 . . . . . . . . 4141 1 508 . 1 1 40 40 GLU H H 1 8.37 0.02 . 1 . . . . . . . . 4141 1 509 . 1 1 40 40 GLU HA H 1 3.87 0.02 . 1 . . . . . . . . 4141 1 510 . 1 1 40 40 GLU HB2 H 1 2.17 0.02 . 2 . . . . . . . . 4141 1 511 . 1 1 40 40 GLU HB3 H 1 2.45 0.02 . 2 . . . . . . . . 4141 1 512 . 1 1 40 40 GLU HG2 H 1 2.26 0.02 . 2 . . . . . . . . 4141 1 513 . 1 1 40 40 GLU HG3 H 1 2.50 0.02 . 2 . . . . . . . . 4141 1 514 . 1 1 40 40 GLU CA C 13 59.8 0.4 . 1 . . . . . . . . 4141 1 515 . 1 1 40 40 GLU CB C 13 28.9 0.4 . 1 . . . . . . . . 4141 1 516 . 1 1 40 40 GLU CG C 13 36.1 0.4 . 1 . . . . . . . . 4141 1 517 . 1 1 40 40 GLU N N 15 120.4 0.2 . 1 . . . . . . . . 4141 1 518 . 1 1 41 41 HIS H H 1 8.09 0.02 . 1 . . . . . . . . 4141 1 519 . 1 1 41 41 HIS HA H 1 4.47 0.02 . 1 . . . . . . . . 4141 1 520 . 1 1 41 41 HIS HB2 H 1 3.25 0.02 . 2 . . . . . . . . 4141 1 521 . 1 1 41 41 HIS HB3 H 1 3.32 0.02 . 2 . . . . . . . . 4141 1 522 . 1 1 41 41 HIS HD2 H 1 7.20 0.02 . 1 . . . . . . . . 4141 1 523 . 1 1 41 41 HIS HE1 H 1 8.37 0.02 . 1 . . . . . . . . 4141 1 524 . 1 1 41 41 HIS CA C 13 58.4 0.4 . 1 . . . . . . . . 4141 1 525 . 1 1 41 41 HIS CB C 13 29.2 0.4 . 1 . . . . . . . . 4141 1 526 . 1 1 41 41 HIS CD2 C 13 118.4 0.4 . 1 . . . . . . . . 4141 1 527 . 1 1 41 41 HIS CE1 C 13 134.6 0.4 . 1 . . . . . . . . 4141 1 528 . 1 1 41 41 HIS N N 15 119.3 0.2 . 1 . . . . . . . . 4141 1 529 . 1 1 42 42 LEU H H 1 8.13 0.02 . 1 . . . . . . . . 4141 1 530 . 1 1 42 42 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 4141 1 531 . 1 1 42 42 LEU HB2 H 1 1.58 0.02 . 2 . . . . . . . . 4141 1 532 . 1 1 42 42 LEU HB3 H 1 1.81 0.02 . 2 . . . . . . . . 4141 1 533 . 1 1 42 42 LEU HG H 1 1.44 0.02 . 1 . . . . . . . . 4141 1 534 . 1 1 42 42 LEU HD11 H 1 0.93 0.02 . 2 . . . . . . . . 4141 1 535 . 1 1 42 42 LEU HD12 H 1 0.93 0.02 . 2 . . . . . . . . 4141 1 536 . 1 1 42 42 LEU HD13 H 1 0.93 0.02 . 2 . . . . . . . . 4141 1 537 . 1 1 42 42 LEU HD21 H 1 0.98 0.02 . 2 . . . . . . . . 4141 1 538 . 1 1 42 42 LEU HD22 H 1 0.98 0.02 . 2 . . . . . . . . 4141 1 539 . 1 1 42 42 LEU HD23 H 1 0.98 0.02 . 2 . . . . . . . . 4141 1 540 . 1 1 42 42 LEU CA C 13 57.5 0.4 . 1 . . . . . . . . 4141 1 541 . 1 1 42 42 LEU CB C 13 41.7 0.4 . 1 . . . . . . . . 4141 1 542 . 1 1 42 42 LEU CG C 13 27.2 0.4 . 1 . . . . . . . . 4141 1 543 . 1 1 42 42 LEU CD1 C 13 23.3 0.4 . 2 . . . . . . . . 4141 1 544 . 1 1 42 42 LEU CD2 C 13 23.0 0.4 . 2 . . . . . . . . 4141 1 545 . 1 1 42 42 LEU N N 15 121.4 0.2 . 1 . . . . . . . . 4141 1 546 . 1 1 43 43 ALA H H 1 8.35 0.02 . 1 . . . . . . . . 4141 1 547 . 1 1 43 43 ALA HA H 1 3.53 0.02 . 1 . . . . . . . . 4141 1 548 . 1 1 43 43 ALA HB1 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 549 . 1 1 43 43 ALA HB2 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 550 . 1 1 43 43 ALA HB3 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 551 . 1 1 43 43 ALA CA C 13 56.1 0.4 . 1 . . . . . . . . 4141 1 552 . 1 1 43 43 ALA CB C 13 17.7 0.4 . 1 . . . . . . . . 4141 1 553 . 1 1 43 43 ALA N N 15 119.7 0.2 . 1 . . . . . . . . 4141 1 554 . 1 1 44 44 SER H H 1 7.66 0.02 . 1 . . . . . . . . 4141 1 555 . 1 1 44 44 SER HA H 1 4.27 0.02 . 1 . . . . . . . . 4141 1 556 . 1 1 44 44 SER HB2 H 1 4.03 0.02 . 1 . . . . . . . . 4141 1 557 . 1 1 44 44 SER HB3 H 1 4.03 0.02 . 1 . . . . . . . . 4141 1 558 . 1 1 44 44 SER CA C 13 60.7 0.4 . 1 . . . . . . . . 4141 1 559 . 1 1 44 44 SER CB C 13 66.0 0.4 . 1 . . . . . . . . 4141 1 560 . 1 1 44 44 SER N N 15 111.3 0.2 . 1 . . . . . . . . 4141 1 561 . 1 1 45 45 LEU H H 1 7.60 0.02 . 1 . . . . . . . . 4141 1 562 . 1 1 45 45 LEU HA H 1 4.15 0.02 . 1 . . . . . . . . 4141 1 563 . 1 1 45 45 LEU HB2 H 1 1.69 0.02 . 2 . . . . . . . . 4141 1 564 . 1 1 45 45 LEU HB3 H 1 1.75 0.02 . 2 . . . . . . . . 4141 1 565 . 1 1 45 45 LEU HG H 1 1.52 0.02 . 1 . . . . . . . . 4141 1 566 . 1 1 45 45 LEU HD11 H 1 0.77 0.02 . 2 . . . . . . . . 4141 1 567 . 1 1 45 45 LEU HD12 H 1 0.77 0.02 . 2 . . . . . . . . 4141 1 568 . 1 1 45 45 LEU HD13 H 1 0.77 0.02 . 2 . . . . . . . . 4141 1 569 . 1 1 45 45 LEU HD21 H 1 0.79 0.02 . 2 . . . . . . . . 4141 1 570 . 1 1 45 45 LEU HD22 H 1 0.79 0.02 . 2 . . . . . . . . 4141 1 571 . 1 1 45 45 LEU HD23 H 1 0.79 0.02 . 2 . . . . . . . . 4141 1 572 . 1 1 45 45 LEU CA C 13 57.5 0.4 . 1 . . . . . . . . 4141 1 573 . 1 1 45 45 LEU CB C 13 42.3 0.4 . 1 . . . . . . . . 4141 1 574 . 1 1 45 45 LEU CG C 13 26.2 0.4 . 1 . . . . . . . . 4141 1 575 . 1 1 45 45 LEU CD1 C 13 23.3 0.4 . 2 . . . . . . . . 4141 1 576 . 1 1 45 45 LEU CD2 C 13 23.9 0.4 . 2 . . . . . . . . 4141 1 577 . 1 1 45 45 LEU N N 15 122.5 0.2 . 1 . . . . . . . . 4141 1 578 . 1 1 46 46 ILE H H 1 7.58 0.02 . 1 . . . . . . . . 4141 1 579 . 1 1 46 46 ILE HA H 1 4.52 0.02 . 1 . . . . . . . . 4141 1 580 . 1 1 46 46 ILE HB H 1 2.15 0.02 . 1 . . . . . . . . 4141 1 581 . 1 1 46 46 ILE HG12 H 1 0.99 0.02 . 2 . . . . . . . . 4141 1 582 . 1 1 46 46 ILE HG13 H 1 1.54 0.02 . 2 . . . . . . . . 4141 1 583 . 1 1 46 46 ILE HG21 H 1 0.85 0.02 . 1 . . . . . . . . 4141 1 584 . 1 1 46 46 ILE HG22 H 1 0.85 0.02 . 1 . . . . . . . . 4141 1 585 . 1 1 46 46 ILE HG23 H 1 0.85 0.02 . 1 . . . . . . . . 4141 1 586 . 1 1 46 46 ILE HD11 H 1 0.52 0.02 . 1 . . . . . . . . 4141 1 587 . 1 1 46 46 ILE HD12 H 1 0.52 0.02 . 1 . . . . . . . . 4141 1 588 . 1 1 46 46 ILE HD13 H 1 0.52 0.02 . 1 . . . . . . . . 4141 1 589 . 1 1 46 46 ILE CA C 13 60.4 0.4 . 1 . . . . . . . . 4141 1 590 . 1 1 46 46 ILE CB C 13 38.1 0.4 . 1 . . . . . . . . 4141 1 591 . 1 1 46 46 ILE CG1 C 13 23.6 0.4 . 1 . . . . . . . . 4141 1 592 . 1 1 46 46 ILE CG2 C 13 17.0 0.4 . 1 . . . . . . . . 4141 1 593 . 1 1 46 46 ILE CD1 C 13 14.7 0.4 . 1 . . . . . . . . 4141 1 594 . 1 1 46 46 ILE N N 15 108.1 0.2 . 1 . . . . . . . . 4141 1 595 . 1 1 47 47 ARG H H 1 7.99 0.02 . 1 . . . . . . . . 4141 1 596 . 1 1 47 47 ARG HA H 1 3.97 0.02 . 1 . . . . . . . . 4141 1 597 . 1 1 47 47 ARG HB2 H 1 1.95 0.02 . 2 . . . . . . . . 4141 1 598 . 1 1 47 47 ARG HB3 H 1 2.13 0.02 . 2 . . . . . . . . 4141 1 599 . 1 1 47 47 ARG HG2 H 1 1.56 0.02 . 1 . . . . . . . . 4141 1 600 . 1 1 47 47 ARG HG3 H 1 1.56 0.02 . 1 . . . . . . . . 4141 1 601 . 1 1 47 47 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . 4141 1 602 . 1 1 47 47 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . 4141 1 603 . 1 1 47 47 ARG HE H 1 7.14 0.02 . 1 . . . . . . . . 4141 1 604 . 1 1 47 47 ARG CA C 13 57.1 0.4 . 1 . . . . . . . . 4141 1 605 . 1 1 47 47 ARG CB C 13 25.9 0.4 . 1 . . . . . . . . 4141 1 606 . 1 1 47 47 ARG CG C 13 27.2 0.4 . 1 . . . . . . . . 4141 1 607 . 1 1 47 47 ARG CD C 13 43.0 0.4 . 1 . . . . . . . . 4141 1 608 . 1 1 47 47 ARG N N 15 119.7 0.2 . 1 . . . . . . . . 4141 1 609 . 1 1 47 47 ARG NE N 15 87.0 0.2 . 1 . . . . . . . . 4141 1 610 . 1 1 48 48 LEU H H 1 7.78 0.02 . 1 . . . . . . . . 4141 1 611 . 1 1 48 48 LEU HA H 1 4.84 0.02 . 1 . . . . . . . . 4141 1 612 . 1 1 48 48 LEU HB2 H 1 1.01 0.02 . 2 . . . . . . . . 4141 1 613 . 1 1 48 48 LEU HB3 H 1 1.60 0.02 . 2 . . . . . . . . 4141 1 614 . 1 1 48 48 LEU HG H 1 1.18 0.02 . 1 . . . . . . . . 4141 1 615 . 1 1 48 48 LEU HD11 H 1 -0.07 0.02 . 2 . . . . . . . . 4141 1 616 . 1 1 48 48 LEU HD12 H 1 -0.07 0.02 . 2 . . . . . . . . 4141 1 617 . 1 1 48 48 LEU HD13 H 1 -0.07 0.02 . 2 . . . . . . . . 4141 1 618 . 1 1 48 48 LEU HD21 H 1 0.48 0.02 . 2 . . . . . . . . 4141 1 619 . 1 1 48 48 LEU HD22 H 1 0.48 0.02 . 2 . . . . . . . . 4141 1 620 . 1 1 48 48 LEU HD23 H 1 0.48 0.02 . 2 . . . . . . . . 4141 1 621 . 1 1 48 48 LEU CA C 13 52.9 0.4 . 1 . . . . . . . . 4141 1 622 . 1 1 48 48 LEU CB C 13 46.6 0.4 . 1 . . . . . . . . 4141 1 623 . 1 1 48 48 LEU CG C 13 26.9 0.4 . 1 . . . . . . . . 4141 1 624 . 1 1 48 48 LEU CD1 C 13 25.3 0.4 . 2 . . . . . . . . 4141 1 625 . 1 1 48 48 LEU CD2 C 13 23.0 0.4 . 2 . . . . . . . . 4141 1 626 . 1 1 48 48 LEU N N 15 120.0 0.2 . 1 . . . . . . . . 4141 1 627 . 1 1 49 49 THR H H 1 9.00 0.02 . 1 . . . . . . . . 4141 1 628 . 1 1 49 49 THR HA H 1 4.92 0.02 . 1 . . . . . . . . 4141 1 629 . 1 1 49 49 THR HB H 1 4.86 0.02 . 1 . . . . . . . . 4141 1 630 . 1 1 49 49 THR HG1 H 1 5.77 0.02 . 1 . . . . . . . . 4141 1 631 . 1 1 49 49 THR HG21 H 1 1.34 0.02 . 1 . . . . . . . . 4141 1 632 . 1 1 49 49 THR HG22 H 1 1.34 0.02 . 1 . . . . . . . . 4141 1 633 . 1 1 49 49 THR HG23 H 1 1.34 0.02 . 1 . . . . . . . . 4141 1 634 . 1 1 49 49 THR CA C 13 59.8 0.4 . 1 . . . . . . . . 4141 1 635 . 1 1 49 49 THR CB C 13 68.3 0.4 . 1 . . . . . . . . 4141 1 636 . 1 1 49 49 THR CG2 C 13 21.3 0.4 . 1 . . . . . . . . 4141 1 637 . 1 1 49 49 THR N N 15 110.6 0.2 . 1 . . . . . . . . 4141 1 638 . 1 1 50 50 PRO HA H 1 4.02 0.02 . 1 . . . . . . . . 4141 1 639 . 1 1 50 50 PRO HB2 H 1 2.24 0.02 . 2 . . . . . . . . 4141 1 640 . 1 1 50 50 PRO HB3 H 1 2.27 0.02 . 2 . . . . . . . . 4141 1 641 . 1 1 50 50 PRO HG2 H 1 2.03 0.02 . 2 . . . . . . . . 4141 1 642 . 1 1 50 50 PRO HG3 H 1 2.12 0.02 . 2 . . . . . . . . 4141 1 643 . 1 1 50 50 PRO HD2 H 1 4.00 0.02 . 2 . . . . . . . . 4141 1 644 . 1 1 50 50 PRO HD3 H 1 4.12 0.02 . 2 . . . . . . . . 4141 1 645 . 1 1 50 50 PRO CA C 13 66.1 0.4 . 1 . . . . . . . . 4141 1 646 . 1 1 50 50 PRO CB C 13 31.8 0.4 . 1 . . . . . . . . 4141 1 647 . 1 1 50 50 PRO CG C 13 28.9 0.4 . 1 . . . . . . . . 4141 1 648 . 1 1 50 50 PRO CD C 13 49.9 0.2 . 1 . . . . . . . . 4141 1 649 . 1 1 51 51 THR H H 1 8.03 0.02 . 1 . . . . . . . . 4141 1 650 . 1 1 51 51 THR HA H 1 3.97 0.02 . 1 . . . . . . . . 4141 1 651 . 1 1 51 51 THR HB H 1 4.17 0.02 . 1 . . . . . . . . 4141 1 652 . 1 1 51 51 THR HG21 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 653 . 1 1 51 51 THR HG22 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 654 . 1 1 51 51 THR HG23 H 1 1.40 0.02 . 1 . . . . . . . . 4141 1 655 . 1 1 51 51 THR CA C 13 67.3 0.4 . 1 . . . . . . . . 4141 1 656 . 1 1 51 51 THR CB C 13 68.6 0.4 . 1 . . . . . . . . 4141 1 657 . 1 1 51 51 THR CG2 C 13 21.6 0.4 . 1 . . . . . . . . 4141 1 658 . 1 1 51 51 THR N N 15 114.8 0.2 . 1 . . . . . . . . 4141 1 659 . 1 1 52 52 GLN H H 1 8.20 0.02 . 1 . . . . . . . . 4141 1 660 . 1 1 52 52 GLN HA H 1 4.32 0.02 . 1 . . . . . . . . 4141 1 661 . 1 1 52 52 GLN HB2 H 1 2.04 0.02 . 9 . . . . . . . . 4141 1 662 . 1 1 52 52 GLN HB3 H 1 3.39 0.02 . 9 . . . . . . . . 4141 1 663 . 1 1 52 52 GLN HG2 H 1 2.66 0.02 . 2 . . . . . . . . 4141 1 664 . 1 1 52 52 GLN HG3 H 1 2.73 0.02 . 2 . . . . . . . . 4141 1 665 . 1 1 52 52 GLN HE22 H 1 6.85 0.02 . 1 . . . . . . . . 4141 1 666 . 1 1 52 52 GLN HE21 H 1 8.82 0.02 . 1 . . . . . . . . 4141 1 667 . 1 1 52 52 GLN CA C 13 60.0 0.4 . 9 . . . . . . . . 4141 1 668 . 1 1 52 52 GLN CB C 13 29.3 0.4 . 9 . . . . . . . . 4141 1 669 . 1 1 52 52 GLN CG C 13 29.5 0.4 . 1 . . . . . . . . 4141 1 670 . 1 1 52 52 GLN N N 15 122.5 0.2 . 1 . . . . . . . . 4141 1 671 . 1 1 52 52 GLN NE2 N 15 113.4 0.2 . 1 . . . . . . . . 4141 1 672 . 1 1 53 53 VAL H H 1 7.96 0.02 . 1 . . . . . . . . 4141 1 673 . 1 1 53 53 VAL HA H 1 3.74 0.02 . 1 . . . . . . . . 4141 1 674 . 1 1 53 53 VAL HB H 1 2.27 0.02 . 1 . . . . . . . . 4141 1 675 . 1 1 53 53 VAL HG11 H 1 0.91 0.02 . 2 . . . . . . . . 4141 1 676 . 1 1 53 53 VAL HG12 H 1 0.91 0.02 . 2 . . . . . . . . 4141 1 677 . 1 1 53 53 VAL HG13 H 1 0.91 0.02 . 2 . . . . . . . . 4141 1 678 . 1 1 53 53 VAL HG21 H 1 1.00 0.02 . 2 . . . . . . . . 4141 1 679 . 1 1 53 53 VAL HG22 H 1 1.00 0.02 . 2 . . . . . . . . 4141 1 680 . 1 1 53 53 VAL HG23 H 1 1.00 0.02 . 2 . . . . . . . . 4141 1 681 . 1 1 53 53 VAL CA C 13 67.6 0.4 . 1 . . . . . . . . 4141 1 682 . 1 1 53 53 VAL CB C 13 31.8 0.4 . 1 . . . . . . . . 4141 1 683 . 1 1 53 53 VAL CG1 C 13 26.9 0.4 . 2 . . . . . . . . 4141 1 684 . 1 1 53 53 VAL CG2 C 13 23.0 0.4 . 2 . . . . . . . . 4141 1 685 . 1 1 53 53 VAL N N 15 119.7 0.2 . 1 . . . . . . . . 4141 1 686 . 1 1 54 54 LYS H H 1 8.59 0.02 . 1 . . . . . . . . 4141 1 687 . 1 1 54 54 LYS HA H 1 4.11 0.02 . 1 . . . . . . . . 4141 1 688 . 1 1 54 54 LYS HB2 H 1 1.80 0.02 . 2 . . . . . . . . 4141 1 689 . 1 1 54 54 LYS HB3 H 1 1.85 0.02 . 2 . . . . . . . . 4141 1 690 . 1 1 54 54 LYS HG2 H 1 1.52 0.02 . 1 . . . . . . . . 4141 1 691 . 1 1 54 54 LYS HG3 H 1 1.52 0.02 . 1 . . . . . . . . 4141 1 692 . 1 1 54 54 LYS HD2 H 1 1.80 0.02 . 2 . . . . . . . . 4141 1 693 . 1 1 54 54 LYS HD3 H 1 1.93 0.02 . 2 . . . . . . . . 4141 1 694 . 1 1 54 54 LYS HE2 H 1 2.93 0.02 . 2 . . . . . . . . 4141 1 695 . 1 1 54 54 LYS HE3 H 1 3.17 0.02 . 2 . . . . . . . . 4141 1 696 . 1 1 54 54 LYS CA C 13 59.8 0.4 . 1 . . . . . . . . 4141 1 697 . 1 1 54 54 LYS CB C 13 32.8 0.4 . 1 . . . . . . . . 4141 1 698 . 1 1 54 54 LYS CD C 13 29.2 0.4 . 1 . . . . . . . . 4141 1 699 . 1 1 54 54 LYS CE C 13 41.0 0.4 . 1 . . . . . . . . 4141 1 700 . 1 1 54 54 LYS N N 15 121.8 0.2 . 1 . . . . . . . . 4141 1 701 . 1 1 55 55 ILE H H 1 9.08 0.02 . 1 . . . . . . . . 4141 1 702 . 1 1 55 55 ILE HA H 1 3.99 0.02 . 1 . . . . . . . . 4141 1 703 . 1 1 55 55 ILE HB H 1 2.52 0.02 . 1 . . . . . . . . 4141 1 704 . 1 1 55 55 ILE HG12 H 1 1.63 0.02 . 2 . . . . . . . . 4141 1 705 . 1 1 55 55 ILE HG13 H 1 1.87 0.02 . 2 . . . . . . . . 4141 1 706 . 1 1 55 55 ILE HG21 H 1 1.18 0.02 . 1 . . . . . . . . 4141 1 707 . 1 1 55 55 ILE HG22 H 1 1.18 0.02 . 1 . . . . . . . . 4141 1 708 . 1 1 55 55 ILE HG23 H 1 1.18 0.02 . 1 . . . . . . . . 4141 1 709 . 1 1 55 55 ILE HD11 H 1 0.78 0.02 . 1 . . . . . . . . 4141 1 710 . 1 1 55 55 ILE HD12 H 1 0.78 0.02 . 1 . . . . . . . . 4141 1 711 . 1 1 55 55 ILE HD13 H 1 0.78 0.02 . 1 . . . . . . . . 4141 1 712 . 1 1 55 55 ILE CA C 13 61.1 0.4 . 1 . . . . . . . . 4141 1 713 . 1 1 55 55 ILE CB C 13 35.8 0.4 . 1 . . . . . . . . 4141 1 714 . 1 1 55 55 ILE CG1 C 13 27.2 0.4 . 1 . . . . . . . . 4141 1 715 . 1 1 55 55 ILE CG2 C 13 18.4 0.4 . 1 . . . . . . . . 4141 1 716 . 1 1 55 55 ILE CD1 C 13 9.2 0.4 . 1 . . . . . . . . 4141 1 717 . 1 1 55 55 ILE N N 15 122.1 0.2 . 1 . . . . . . . . 4141 1 718 . 1 1 56 56 TRP H H 1 8.88 0.02 . 1 . . . . . . . . 4141 1 719 . 1 1 56 56 TRP HA H 1 5.21 0.02 . 1 . . . . . . . . 4141 1 720 . 1 1 56 56 TRP HB2 H 1 3.67 0.02 . 2 . . . . . . . . 4141 1 721 . 1 1 56 56 TRP HB3 H 1 3.74 0.02 . 2 . . . . . . . . 4141 1 722 . 1 1 56 56 TRP HD1 H 1 7.62 0.02 . 1 . . . . . . . . 4141 1 723 . 1 1 56 56 TRP HE1 H 1 10.70 0.02 . 1 . . . . . . . . 4141 1 724 . 1 1 56 56 TRP HE3 H 1 6.87 0.02 . 1 . . . . . . . . 4141 1 725 . 1 1 56 56 TRP HZ2 H 1 6.81 0.02 . 1 . . . . . . . . 4141 1 726 . 1 1 56 56 TRP HZ3 H 1 5.55 0.02 . 1 . . . . . . . . 4141 1 727 . 1 1 56 56 TRP HH2 H 1 5.74 0.02 . 1 . . . . . . . . 4141 1 728 . 1 1 56 56 TRP CA C 13 62.2 0.4 . 1 . . . . . . . . 4141 1 729 . 1 1 56 56 TRP CB C 13 29.3 0.4 . 1 . . . . . . . . 4141 1 730 . 1 1 56 56 TRP CD1 C 13 127.5 0.4 . 1 . . . . . . . . 4141 1 731 . 1 1 56 56 TRP CE3 C 13 120.0 0.4 . 1 . . . . . . . . 4141 1 732 . 1 1 56 56 TRP CZ2 C 13 112.6 0.4 . 1 . . . . . . . . 4141 1 733 . 1 1 56 56 TRP CZ3 C 13 119.0 0.4 . 1 . . . . . . . . 4141 1 734 . 1 1 56 56 TRP CH2 C 13 121.3 0.4 . 1 . . . . . . . . 4141 1 735 . 1 1 56 56 TRP N N 15 125.6 0.2 . 1 . . . . . . . . 4141 1 736 . 1 1 56 56 TRP NE1 N 15 132.7 0.2 . 1 . . . . . . . . 4141 1 737 . 1 1 57 57 PHE H H 1 9.03 0.02 . 1 . . . . . . . . 4141 1 738 . 1 1 57 57 PHE HA H 1 3.99 0.02 . 1 . . . . . . . . 4141 1 739 . 1 1 57 57 PHE HB2 H 1 3.39 0.02 . 2 . . . . . . . . 4141 1 740 . 1 1 57 57 PHE HB3 H 1 3.56 0.02 . 2 . . . . . . . . 4141 1 741 . 1 1 57 57 PHE HD1 H 1 7.87 0.02 . 1 . . . . . . . . 4141 1 742 . 1 1 57 57 PHE HD2 H 1 7.87 0.02 . 1 . . . . . . . . 4141 1 743 . 1 1 57 57 PHE HE1 H 1 7.62 0.02 . 1 . . . . . . . . 4141 1 744 . 1 1 57 57 PHE HE2 H 1 7.62 0.02 . 1 . . . . . . . . 4141 1 745 . 1 1 57 57 PHE HZ H 1 7.18 0.02 . 1 . . . . . . . . 4141 1 746 . 1 1 57 57 PHE CA C 13 62.2 0.4 . 1 . . . . . . . . 4141 1 747 . 1 1 57 57 PHE CB C 13 38.6 0.4 . 1 . . . . . . . . 4141 1 748 . 1 1 57 57 PHE CD1 C 13 130.4 0.4 . 1 . . . . . . . . 4141 1 749 . 1 1 57 57 PHE CD2 C 13 130.4 0.4 . 1 . . . . . . . . 4141 1 750 . 1 1 57 57 PHE CE1 C 13 131.7 0.4 . 1 . . . . . . . . 4141 1 751 . 1 1 57 57 PHE CE2 C 13 131.7 0.4 . 1 . . . . . . . . 4141 1 752 . 1 1 57 57 PHE CZ C 13 128.4 0.4 . 1 . . . . . . . . 4141 1 753 . 1 1 57 57 PHE N N 15 121.4 0.4 . 1 . . . . . . . . 4141 1 754 . 1 1 58 58 GLN H H 1 8.13 0.02 . 1 . . . . . . . . 4141 1 755 . 1 1 58 58 GLN HA H 1 4.05 0.02 . 1 . . . . . . . . 4141 1 756 . 1 1 58 58 GLN HB2 H 1 2.38 0.02 . 4 . . . . . . . . 4141 1 757 . 1 1 58 58 GLN HB3 H 1 2.50 0.02 . 4 . . . . . . . . 4141 1 758 . 1 1 58 58 GLN HG2 H 1 2.32 0.02 . 4 . . . . . . . . 4141 1 759 . 1 1 58 58 GLN HG3 H 1 2.32 0.02 . 4 . . . . . . . . 4141 1 760 . 1 1 58 58 GLN HE22 H 1 7.53 0.02 . 1 . . . . . . . . 4141 1 761 . 1 1 58 58 GLN HE21 H 1 8.39 0.02 . 1 . . . . . . . . 4141 1 762 . 1 1 58 58 GLN CA C 13 60.4 0.4 . 1 . . . . . . . . 4141 1 763 . 1 1 58 58 GLN CB C 13 30.2 0.4 . 9 . . . . . . . . 4141 1 764 . 1 1 58 58 GLN CG C 13 32.5 0.4 . 9 . . . . . . . . 4141 1 765 . 1 1 58 58 GLN N N 15 120.7 0.2 . 1 . . . . . . . . 4141 1 766 . 1 1 58 58 GLN NE2 N 15 116.9 0.2 . 1 . . . . . . . . 4141 1 767 . 1 1 59 59 ASN H H 1 9.41 0.02 . 1 . . . . . . . . 4141 1 768 . 1 1 59 59 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . 4141 1 769 . 1 1 59 59 ASN HB2 H 1 2.84 0.02 . 2 . . . . . . . . 4141 1 770 . 1 1 59 59 ASN HB3 H 1 2.98 0.02 . 2 . . . . . . . . 4141 1 771 . 1 1 59 59 ASN HD22 H 1 8.99 0.02 . 1 . . . . . . . . 4141 1 772 . 1 1 59 59 ASN HD21 H 1 9.26 0.02 . 1 . . . . . . . . 4141 1 773 . 1 1 59 59 ASN CA C 13 54.8 0.4 . 1 . . . . . . . . 4141 1 774 . 1 1 59 59 ASN CB C 13 38.3 0.4 . 1 . . . . . . . . 4141 1 775 . 1 1 59 59 ASN N N 15 120.0 0.2 . 1 . . . . . . . . 4141 1 776 . 1 1 59 59 ASN ND2 N 15 124.2 0.2 . 1 . . . . . . . . 4141 1 777 . 1 1 60 60 HIS H H 1 8.84 0.02 . 1 . . . . . . . . 4141 1 778 . 1 1 60 60 HIS HA H 1 3.60 0.02 . 1 . . . . . . . . 4141 1 779 . 1 1 60 60 HIS HB2 H 1 1.47 0.02 . 2 . . . . . . . . 4141 1 780 . 1 1 60 60 HIS HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4141 1 781 . 1 1 60 60 HIS HD2 H 1 5.43 0.02 . 1 . . . . . . . . 4141 1 782 . 1 1 60 60 HIS HE1 H 1 8.20 0.02 . 1 . . . . . . . . 4141 1 783 . 1 1 60 60 HIS CA C 13 59.4 0.4 . 1 . . . . . . . . 4141 1 784 . 1 1 60 60 HIS CB C 13 25.6 0.4 . 1 . . . . . . . . 4141 1 785 . 1 1 60 60 HIS CD2 C 13 117.1 0.4 . 1 . . . . . . . . 4141 1 786 . 1 1 60 60 HIS CE1 C 13 136.2 0.4 . 1 . . . . . . . . 4141 1 787 . 1 1 60 60 HIS N N 15 120.7 0.2 . 1 . . . . . . . . 4141 1 788 . 1 1 61 61 ARG H H 1 8.67 0.02 . 1 . . . . . . . . 4141 1 789 . 1 1 61 61 ARG HA H 1 4.13 0.02 . 1 . . . . . . . . 4141 1 790 . 1 1 61 61 ARG HB2 H 1 1.95 0.02 . 2 . . . . . . . . 4141 1 791 . 1 1 61 61 ARG HB3 H 1 2.28 0.02 . 2 . . . . . . . . 4141 1 792 . 1 1 61 61 ARG HG2 H 1 1.41 0.02 . 2 . . . . . . . . 4141 1 793 . 1 1 61 61 ARG HG3 H 1 1.65 0.02 . 2 . . . . . . . . 4141 1 794 . 1 1 61 61 ARG HD2 H 1 2.52 0.02 . 2 . . . . . . . . 4141 1 795 . 1 1 61 61 ARG HD3 H 1 2.93 0.02 . 2 . . . . . . . . 4141 1 796 . 1 1 61 61 ARG HE H 1 8.26 0.02 . 1 . . . . . . . . 4141 1 797 . 1 1 61 61 ARG HH11 H 1 7.68 0.02 . 1 . . . . . . . . 4141 1 798 . 1 1 61 61 ARG HH12 H 1 7.68 0.02 . 1 . . . . . . . . 4141 1 799 . 1 1 61 61 ARG HH21 H 1 7.68 0.02 . 1 . . . . . . . . 4141 1 800 . 1 1 61 61 ARG HH22 H 1 7.68 0.02 . 1 . . . . . . . . 4141 1 801 . 1 1 61 61 ARG CA C 13 61.4 0.4 . 1 . . . . . . . . 4141 1 802 . 1 1 61 61 ARG CB C 13 30.5 0.4 . 1 . . . . . . . . 4141 1 803 . 1 1 61 61 ARG CG C 13 28.2 0.4 . 1 . . . . . . . . 4141 1 804 . 1 1 61 61 ARG CD C 13 43.1 0.4 . 1 . . . . . . . . 4141 1 805 . 1 1 61 61 ARG N N 15 123.2 0.2 . 1 . . . . . . . . 4141 1 806 . 1 1 61 61 ARG NE N 15 86.6 0.2 . 1 . . . . . . . . 4141 1 807 . 1 1 61 61 ARG NH1 N 15 76.4 0.2 . 1 . . . . . . . . 4141 1 808 . 1 1 61 61 ARG NH2 N 15 76.4 0.2 . 1 . . . . . . . . 4141 1 809 . 1 1 62 62 TYR H H 1 7.43 0.02 . 1 . . . . . . . . 4141 1 810 . 1 1 62 62 TYR HA H 1 4.46 0.02 . 1 . . . . . . . . 4141 1 811 . 1 1 62 62 TYR HB2 H 1 3.26 0.02 . 2 . . . . . . . . 4141 1 812 . 1 1 62 62 TYR HB3 H 1 3.34 0.02 . 2 . . . . . . . . 4141 1 813 . 1 1 62 62 TYR HD1 H 1 7.34 0.02 . 1 . . . . . . . . 4141 1 814 . 1 1 62 62 TYR HD2 H 1 7.34 0.02 . 1 . . . . . . . . 4141 1 815 . 1 1 62 62 TYR HE1 H 1 6.80 0.02 . 1 . . . . . . . . 4141 1 816 . 1 1 62 62 TYR HE2 H 1 6.80 0.02 . 1 . . . . . . . . 4141 1 817 . 1 1 62 62 TYR CA C 13 61.7 0.4 . 1 . . . . . . . . 4141 1 818 . 1 1 62 62 TYR CB C 13 38.6 0.4 . 1 . . . . . . . . 4141 1 819 . 1 1 62 62 TYR CD1 C 13 133.0 0.4 . 1 . . . . . . . . 4141 1 820 . 1 1 62 62 TYR CD2 C 13 133.0 0.4 . 1 . . . . . . . . 4141 1 821 . 1 1 62 62 TYR CE1 C 13 116.5 0.4 . 1 . . . . . . . . 4141 1 822 . 1 1 62 62 TYR CE2 C 13 116.5 0.4 . 1 . . . . . . . . 4141 1 823 . 1 1 62 62 TYR N N 15 120.4 0.2 . 1 . . . . . . . . 4141 1 824 . 1 1 63 63 LYS H H 1 8.15 0.02 . 1 . . . . . . . . 4141 1 825 . 1 1 63 63 LYS HA H 1 3.74 0.02 . 1 . . . . . . . . 4141 1 826 . 1 1 63 63 LYS HB2 H 1 1.63 0.02 . 2 . . . . . . . . 4141 1 827 . 1 1 63 63 LYS HB3 H 1 1.68 0.02 . 2 . . . . . . . . 4141 1 828 . 1 1 63 63 LYS HG2 H 1 1.40 0.02 . 2 . . . . . . . . 4141 1 829 . 1 1 63 63 LYS HG3 H 1 1.60 0.02 . 2 . . . . . . . . 4141 1 830 . 1 1 63 63 LYS HD2 H 1 1.41 0.02 . 2 . . . . . . . . 4141 1 831 . 1 1 63 63 LYS HD3 H 1 1.52 0.02 . 2 . . . . . . . . 4141 1 832 . 1 1 63 63 LYS HE2 H 1 2.70 0.02 . 2 . . . . . . . . 4141 1 833 . 1 1 63 63 LYS HE3 H 1 2.79 0.02 . 2 . . . . . . . . 4141 1 834 . 1 1 63 63 LYS CA C 13 58.8 0.4 . 1 . . . . . . . . 4141 1 835 . 1 1 63 63 LYS CB C 13 32.5 0.4 . 1 . . . . . . . . 4141 1 836 . 1 1 63 63 LYS CG C 13 24.9 0.4 . 1 . . . . . . . . 4141 1 837 . 1 1 63 63 LYS CD C 13 28.9 0.4 . 1 . . . . . . . . 4141 1 838 . 1 1 63 63 LYS CE C 13 41.0 0.4 . 1 . . . . . . . . 4141 1 839 . 1 1 63 63 LYS N N 15 117.9 0.2 . 1 . . . . . . . . 4141 1 840 . 1 1 64 64 THR H H 1 7.72 0.02 . 1 . . . . . . . . 4141 1 841 . 1 1 64 64 THR HA H 1 4.07 0.02 . 1 . . . . . . . . 4141 1 842 . 1 1 64 64 THR HB H 1 4.33 0.02 . 1 . . . . . . . . 4141 1 843 . 1 1 64 64 THR HG21 H 1 1.22 0.02 . 1 . . . . . . . . 4141 1 844 . 1 1 64 64 THR HG22 H 1 1.22 0.02 . 1 . . . . . . . . 4141 1 845 . 1 1 64 64 THR HG23 H 1 1.22 0.02 . 1 . . . . . . . . 4141 1 846 . 1 1 64 64 THR CA C 13 64.7 0.4 . 1 . . . . . . . . 4141 1 847 . 1 1 64 64 THR CB C 13 69.3 0.4 . 1 . . . . . . . . 4141 1 848 . 1 1 64 64 THR CG2 C 13 21.3 0.4 . 1 . . . . . . . . 4141 1 849 . 1 1 64 64 THR N N 15 112.3 0.2 . 1 . . . . . . . . 4141 1 850 . 1 1 65 65 LYS H H 1 7.79 0.02 . 1 . . . . . . . . 4141 1 851 . 1 1 65 65 LYS HA H 1 4.11 0.02 . 1 . . . . . . . . 4141 1 852 . 1 1 65 65 LYS HB2 H 1 1.89 0.02 . 2 . . . . . . . . 4141 1 853 . 1 1 65 65 LYS HB3 H 1 1.97 0.02 . 2 . . . . . . . . 4141 1 854 . 1 1 65 65 LYS HG2 H 1 1.38 0.02 . 2 . . . . . . . . 4141 1 855 . 1 1 65 65 LYS HG3 H 1 1.44 0.02 . 2 . . . . . . . . 4141 1 856 . 1 1 65 65 LYS HD2 H 1 1.68 0.02 . 2 . . . . . . . . 4141 1 857 . 1 1 65 65 LYS HD3 H 1 1.71 0.02 . 2 . . . . . . . . 4141 1 858 . 1 1 65 65 LYS HE2 H 1 2.95 0.02 . 2 . . . . . . . . 4141 1 859 . 1 1 65 65 LYS HE3 H 1 3.03 0.02 . 2 . . . . . . . . 4141 1 860 . 1 1 65 65 LYS CA C 13 58.8 0.4 . 1 . . . . . . . . 4141 1 861 . 1 1 65 65 LYS CB C 13 30.8 0.4 . 1 . . . . . . . . 4141 1 862 . 1 1 65 65 LYS CG C 13 25.2 0.4 . 1 . . . . . . . . 4141 1 863 . 1 1 65 65 LYS CD C 13 28.9 0.4 . 1 . . . . . . . . 4141 1 864 . 1 1 65 65 LYS CE C 13 41.0 0.4 . 1 . . . . . . . . 4141 1 865 . 1 1 65 65 LYS N N 15 124.2 0.2 . 1 . . . . . . . . 4141 1 866 . 1 1 66 66 ARG H H 1 7.69 0.02 . 1 . . . . . . . . 4141 1 867 . 1 1 66 66 ARG HA H 1 4.05 0.02 . 1 . . . . . . . . 4141 1 868 . 1 1 66 66 ARG HB2 H 1 1.46 0.02 . 2 . . . . . . . . 4141 1 869 . 1 1 66 66 ARG HB3 H 1 1.71 0.02 . 2 . . . . . . . . 4141 1 870 . 1 1 66 66 ARG HG2 H 1 1.44 0.02 . 2 . . . . . . . . 4141 1 871 . 1 1 66 66 ARG HG3 H 1 1.46 0.02 . 2 . . . . . . . . 4141 1 872 . 1 1 66 66 ARG HD2 H 1 2.93 0.02 . 2 . . . . . . . . 4141 1 873 . 1 1 66 66 ARG HD3 H 1 2.95 0.02 . 2 . . . . . . . . 4141 1 874 . 1 1 66 66 ARG HE H 1 7.17 0.02 . 1 . . . . . . . . 4141 1 875 . 1 1 66 66 ARG HH11 H 1 6.66 0.02 . 5 . . . . . . . . 4141 1 876 . 1 1 66 66 ARG HH12 H 1 6.66 0.02 . 5 . . . . . . . . 4141 1 877 . 1 1 66 66 ARG HH21 H 1 6.66 0.02 . 5 . . . . . . . . 4141 1 878 . 1 1 66 66 ARG HH22 H 1 6.66 0.02 . 5 . . . . . . . . 4141 1 879 . 1 1 66 66 ARG CA C 13 57.1 0.4 . 1 . . . . . . . . 4141 1 880 . 1 1 66 66 ARG CB C 13 29.9 0.4 . 1 . . . . . . . . 4141 1 881 . 1 1 66 66 ARG CG C 13 26.9 0.4 . 1 . . . . . . . . 4141 1 882 . 1 1 66 66 ARG CD C 13 43.0 0.4 . 1 . . . . . . . . 4141 1 883 . 1 1 66 66 ARG N N 15 119.3 0.2 . 1 . . . . . . . . 4141 1 884 . 1 1 66 66 ARG NE N 15 86.6 0.2 . 1 . . . . . . . . 4141 1 885 . 1 1 66 66 ARG NH1 N 15 72.9 0.2 . 5 . . . . . . . . 4141 1 886 . 1 1 66 66 ARG NH2 N 15 72.9 0.2 . 5 . . . . . . . . 4141 1 887 . 1 1 67 67 ALA H H 1 7.63 0.02 . 1 . . . . . . . . 4141 1 888 . 1 1 67 67 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 4141 1 889 . 1 1 67 67 ALA HB1 H 1 1.43 0.02 . 1 . . . . . . . . 4141 1 890 . 1 1 67 67 ALA HB2 H 1 1.43 0.02 . 1 . . . . . . . . 4141 1 891 . 1 1 67 67 ALA HB3 H 1 1.43 0.02 . 1 . . . . . . . . 4141 1 892 . 1 1 67 67 ALA CA C 13 53.2 0.4 . 1 . . . . . . . . 4141 1 893 . 1 1 67 67 ALA CB C 13 18.4 0.4 . 1 . . . . . . . . 4141 1 894 . 1 1 67 67 ALA N N 15 122.1 0.2 . 1 . . . . . . . . 4141 1 895 . 1 1 68 68 GLN H H 1 7.90 0.02 . 1 . . . . . . . . 4141 1 896 . 1 1 68 68 GLN HA H 1 4.19 0.02 . 1 . . . . . . . . 4141 1 897 . 1 1 68 68 GLN HB2 H 1 2.11 0.02 . 2 . . . . . . . . 4141 1 898 . 1 1 68 68 GLN HB3 H 1 2.15 0.02 . 2 . . . . . . . . 4141 1 899 . 1 1 68 68 GLN HG2 H 1 2.40 0.02 . 2 . . . . . . . . 4141 1 900 . 1 1 68 68 GLN HG3 H 1 2.44 0.02 . 2 . . . . . . . . 4141 1 901 . 1 1 68 68 GLN HE22 H 1 6.81 0.02 . 1 . . . . . . . . 4141 1 902 . 1 1 68 68 GLN HE21 H 1 7.45 0.02 . 1 . . . . . . . . 4141 1 903 . 1 1 68 68 GLN CA C 13 56.5 0.4 . 1 . . . . . . . . 4141 1 904 . 1 1 68 68 GLN CB C 13 28.9 0.4 . 1 . . . . . . . . 4141 1 905 . 1 1 68 68 GLN CG C 13 33.5 0.4 . 1 . . . . . . . . 4141 1 906 . 1 1 68 68 GLN N N 15 118.3 0.2 . 1 . . . . . . . . 4141 1 907 . 1 1 68 68 GLN NE2 N 15 112.3 0.2 . 1 . . . . . . . . 4141 1 908 . 1 1 69 69 ASN H H 1 8.10 0.02 . 1 . . . . . . . . 4141 1 909 . 1 1 69 69 ASN HA H 1 4.70 0.02 . 1 . . . . . . . . 4141 1 910 . 1 1 69 69 ASN HB2 H 1 2.79 0.02 . 2 . . . . . . . . 4141 1 911 . 1 1 69 69 ASN HB3 H 1 2.87 0.02 . 2 . . . . . . . . 4141 1 912 . 1 1 69 69 ASN HD22 H 1 6.87 0.02 . 1 . . . . . . . . 4141 1 913 . 1 1 69 69 ASN HD21 H 1 7.60 0.02 . 1 . . . . . . . . 4141 1 914 . 1 1 69 69 ASN CA C 13 53.5 0.4 . 1 . . . . . . . . 4141 1 915 . 1 1 69 69 ASN CB C 13 38.7 0.4 . 1 . . . . . . . . 4141 1 916 . 1 1 69 69 ASN N N 15 119.0 0.2 . 1 . . . . . . . . 4141 1 917 . 1 1 69 69 ASN ND2 N 15 113.0 0.2 . 1 . . . . . . . . 4141 1 918 . 1 1 70 70 GLU H H 1 8.21 0.02 . 1 . . . . . . . . 4141 1 919 . 1 1 70 70 GLU HA H 1 4.27 0.02 . 1 . . . . . . . . 4141 1 920 . 1 1 70 70 GLU HB2 H 1 2.01 0.02 . 2 . . . . . . . . 4141 1 921 . 1 1 70 70 GLU HB3 H 1 2.09 0.02 . 2 . . . . . . . . 4141 1 922 . 1 1 70 70 GLU HG2 H 1 2.28 0.02 . 2 . . . . . . . . 4141 1 923 . 1 1 70 70 GLU HG3 H 1 2.34 0.02 . 2 . . . . . . . . 4141 1 924 . 1 1 70 70 GLU CA C 13 56.8 0.4 . 1 . . . . . . . . 4141 1 925 . 1 1 70 70 GLU CB C 13 29.8 0.4 . 1 . . . . . . . . 4141 1 926 . 1 1 70 70 GLU CG C 13 35.8 0.4 . 1 . . . . . . . . 4141 1 927 . 1 1 70 70 GLU N N 15 121.4 0.2 . 1 . . . . . . . . 4141 1 928 . 1 1 71 71 LYS H H 1 8.22 0.02 . 1 . . . . . . . . 4141 1 929 . 1 1 71 71 LYS HA H 1 4.31 0.02 . 1 . . . . . . . . 4141 1 930 . 1 1 71 71 LYS HB2 H 1 1.79 0.02 . 2 . . . . . . . . 4141 1 931 . 1 1 71 71 LYS HB3 H 1 1.85 0.02 . 2 . . . . . . . . 4141 1 932 . 1 1 71 71 LYS HG2 H 1 1.42 0.02 . 2 . . . . . . . . 4141 1 933 . 1 1 71 71 LYS HG3 H 1 1.46 0.02 . 2 . . . . . . . . 4141 1 934 . 1 1 71 71 LYS HD2 H 1 1.71 0.02 . 1 . . . . . . . . 4141 1 935 . 1 1 71 71 LYS HD3 H 1 1.71 0.02 . 1 . . . . . . . . 4141 1 936 . 1 1 71 71 LYS HE2 H 1 3.03 0.02 . 1 . . . . . . . . 4141 1 937 . 1 1 71 71 LYS HE3 H 1 3.03 0.02 . 1 . . . . . . . . 4141 1 938 . 1 1 71 71 LYS CA C 13 56.5 0.4 . 1 . . . . . . . . 4141 1 939 . 1 1 71 71 LYS CB C 13 32.5 0.4 . 1 . . . . . . . . 4141 1 940 . 1 1 71 71 LYS CG C 13 23.9 0.4 . 1 . . . . . . . . 4141 1 941 . 1 1 71 71 LYS CD C 13 28.9 0.4 . 1 . . . . . . . . 4141 1 942 . 1 1 71 71 LYS CE C 13 41.7 0.4 . 1 . . . . . . . . 4141 1 943 . 1 1 71 71 LYS N N 15 122.1 0.2 . 1 . . . . . . . . 4141 1 944 . 1 1 72 72 GLY H H 1 8.29 0.02 . 1 . . . . . . . . 4141 1 945 . 1 1 72 72 GLY HA2 H 1 3.93 0.02 . 1 . . . . . . . . 4141 1 946 . 1 1 72 72 GLY HA3 H 1 3.93 0.02 . 1 . . . . . . . . 4141 1 947 . 1 1 72 72 GLY CA C 13 45.0 0.4 . 1 . . . . . . . . 4141 1 948 . 1 1 72 72 GLY N N 15 109.9 0.2 . 1 . . . . . . . . 4141 1 949 . 1 1 73 73 TYR H H 1 7.97 0.02 . 1 . . . . . . . . 4141 1 950 . 1 1 73 73 TYR HA H 1 4.48 0.02 . 1 . . . . . . . . 4141 1 951 . 1 1 73 73 TYR HB2 H 1 3.01 0.02 . 2 . . . . . . . . 4141 1 952 . 1 1 73 73 TYR HB3 H 1 3.05 0.02 . 2 . . . . . . . . 4141 1 953 . 1 1 73 73 TYR HD1 H 1 7.12 0.02 . 1 . . . . . . . . 4141 1 954 . 1 1 73 73 TYR HD2 H 1 7.12 0.02 . 1 . . . . . . . . 4141 1 955 . 1 1 73 73 TYR HE1 H 1 6.82 0.02 . 1 . . . . . . . . 4141 1 956 . 1 1 73 73 TYR HE2 H 1 6.82 0.02 . 1 . . . . . . . . 4141 1 957 . 1 1 73 73 TYR CA C 13 57.5 0.4 . 1 . . . . . . . . 4141 1 958 . 1 1 73 73 TYR CB C 13 38.4 0.4 . 1 . . . . . . . . 4141 1 959 . 1 1 73 73 TYR CD1 C 13 132.0 0.4 . 1 . . . . . . . . 4141 1 960 . 1 1 73 73 TYR CD2 C 13 132.0 0.4 . 1 . . . . . . . . 4141 1 961 . 1 1 73 73 TYR CE1 C 13 116.5 0.4 . 1 . . . . . . . . 4141 1 962 . 1 1 73 73 TYR CE2 C 13 116.5 0.4 . 1 . . . . . . . . 4141 1 963 . 1 1 73 73 TYR N N 15 120.7 0.2 . 1 . . . . . . . . 4141 1 964 . 1 1 74 74 GLU H H 1 8.41 0.02 . 1 . . . . . . . . 4141 1 965 . 1 1 74 74 GLU HA H 1 4.25 0.02 . 1 . . . . . . . . 4141 1 966 . 1 1 74 74 GLU HB2 H 1 1.87 0.02 . 2 . . . . . . . . 4141 1 967 . 1 1 74 74 GLU HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4141 1 968 . 1 1 74 74 GLU HG2 H 1 2.22 0.02 . 2 . . . . . . . . 4141 1 969 . 1 1 74 74 GLU HG3 H 1 2.34 0.02 . 2 . . . . . . . . 4141 1 970 . 1 1 74 74 GLU CA C 13 56.1 0.4 . 1 . . . . . . . . 4141 1 971 . 1 1 74 74 GLU CB C 13 29.9 0.4 . 1 . . . . . . . . 4141 1 972 . 1 1 74 74 GLU CG C 13 36.1 0.4 . 1 . . . . . . . . 4141 1 973 . 1 1 74 74 GLU N N 15 123.9 0.2 . 1 . . . . . . . . 4141 1 974 . 1 1 75 75 GLY H H 1 7.89 0.02 . 1 . . . . . . . . 4141 1 975 . 1 1 75 75 GLY HA2 H 1 3.83 0.02 . 2 . . . . . . . . 4141 1 976 . 1 1 75 75 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . 4141 1 977 . 1 1 75 75 GLY CA C 13 45.0 0.4 . 1 . . . . . . . . 4141 1 978 . 1 1 75 75 GLY N N 15 109.5 0.2 . 1 . . . . . . . . 4141 1 979 . 1 1 76 76 HIS H H 1 8.02 0.02 . 1 . . . . . . . . 4141 1 980 . 1 1 76 76 HIS HA H 1 4.95 0.02 . 1 . . . . . . . . 4141 1 981 . 1 1 76 76 HIS HB2 H 1 3.21 0.02 . 2 . . . . . . . . 4141 1 982 . 1 1 76 76 HIS HB3 H 1 3.25 0.02 . 2 . . . . . . . . 4141 1 983 . 1 1 76 76 HIS HD2 H 1 7.33 0.02 . 1 . . . . . . . . 4141 1 984 . 1 1 76 76 HIS HE1 H 1 8.54 0.02 . 1 . . . . . . . . 4141 1 985 . 1 1 76 76 HIS CA C 13 53.2 0.4 . 1 . . . . . . . . 4141 1 986 . 1 1 76 76 HIS CB C 13 28.6 0.4 . 1 . . . . . . . . 4141 1 987 . 1 1 76 76 HIS CD2 C 13 119.7 0.4 . 1 . . . . . . . . 4141 1 988 . 1 1 76 76 HIS CE1 C 13 135.2 0.4 . 1 . . . . . . . . 4141 1 989 . 1 1 76 76 HIS N N 15 119.3 0.2 . 1 . . . . . . . . 4141 1 990 . 1 1 77 77 PRO HA H 1 4.35 0.02 . 1 . . . . . . . . 4141 1 991 . 1 1 77 77 PRO HB2 H 1 1.97 0.02 . 2 . . . . . . . . 4141 1 992 . 1 1 77 77 PRO HB3 H 1 2.26 0.02 . 2 . . . . . . . . 4141 1 993 . 1 1 77 77 PRO HG2 H 1 1.97 0.02 . 1 . . . . . . . . 4141 1 994 . 1 1 77 77 PRO HG3 H 1 1.97 0.02 . 1 . . . . . . . . 4141 1 995 . 1 1 77 77 PRO HD2 H 1 3.52 0.02 . 2 . . . . . . . . 4141 1 996 . 1 1 77 77 PRO HD3 H 1 3.74 0.02 . 2 . . . . . . . . 4141 1 997 . 1 1 77 77 PRO CA C 13 64.7 0.4 . 1 . . . . . . . . 4141 1 998 . 1 1 77 77 PRO CB C 13 32.1 0.4 . 1 . . . . . . . . 4141 1 999 . 1 1 77 77 PRO CG C 13 27.2 0.4 . 1 . . . . . . . . 4141 1 1000 . 1 1 77 77 PRO CD C 13 50.2 0.4 . 1 . . . . . . . . 4141 1 stop_ save_ save_nmr_chemical_shifts_DNA+ _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode nmr_chemical_shifts_DNA+ _Assigned_chem_shift_list.Entry_ID 4141 _Assigned_chem_shift_list.ID 2 _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 $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 . 4141 2 . . 2 $sample_2 . 4141 2 . . 3 $sample_3 . 4141 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 DT H6 H 1 7.39 0.02 . 1 . . . . . . . . 4141 2 2 . 2 2 1 1 DT H71 H 1 1.60 0.02 . 1 . . . . . . . . 4141 2 3 . 2 2 1 1 DT H72 H 1 1.60 0.02 . 1 . . . . . . . . 4141 2 4 . 2 2 1 1 DT H73 H 1 1.60 0.02 . 1 . . . . . . . . 4141 2 5 . 2 2 1 1 DT H1' H 1 5.92 0.02 . 1 . . . . . . . . 4141 2 6 . 2 2 1 1 DT H2' H 1 1.90 0.02 . 1 . . . . . . . . 4141 2 7 . 2 2 1 1 DT H2'' H 1 2.30 0.02 . 1 . . . . . . . . 4141 2 8 . 2 2 1 1 DT H3' H 1 4.68 0.02 . 1 . . . . . . . . 4141 2 9 . 2 2 1 1 DT H4' H 1 4.07 0.02 . 1 . . . . . . . . 4141 2 10 . 2 2 1 1 DT H5' H 1 3.69 0.02 . 2 . . . . . . . . 4141 2 11 . 2 2 1 1 DT H5'' H 1 3.69 0.02 . 2 . . . . . . . . 4141 2 12 . 2 2 2 2 DG H1 H 1 12.54 0.02 . 1 . . . . . . . . 4141 2 13 . 2 2 2 2 DG H21 H 1 6.92 0.02 . 2 . . . . . . . . 4141 2 14 . 2 2 2 2 DG H22 H 1 6.92 0.02 . 2 . . . . . . . . 4141 2 15 . 2 2 2 2 DG H8 H 1 8.06 0.02 . 1 . . . . . . . . 4141 2 16 . 2 2 2 2 DG H1' H 1 6.05 0.02 . 1 . . . . . . . . 4141 2 17 . 2 2 2 2 DG H2' H 1 2.77 0.02 . 1 . . . . . . . . 4141 2 18 . 2 2 2 2 DG H2'' H 1 2.87 0.02 . 1 . . . . . . . . 4141 2 19 . 2 2 2 2 DG H3' H 1 4.98 0.02 . 1 . . . . . . . . 4141 2 20 . 2 2 2 2 DG H4' H 1 4.42 0.02 . 1 . . . . . . . . 4141 2 21 . 2 2 2 2 DG P P 31 35.17 0.02 . 1 . . . . . . . . 4141 2 22 . 2 2 3 3 DT H3 H 1 13.44 0.02 . 1 . . . . . . . . 4141 2 23 . 2 2 3 3 DT H6 H 1 7.29 0.02 . 1 . . . . . . . . 4141 2 24 . 2 2 3 3 DT H71 H 1 1.48 0.02 . 1 . . . . . . . . 4141 2 25 . 2 2 3 3 DT H72 H 1 1.48 0.02 . 1 . . . . . . . . 4141 2 26 . 2 2 3 3 DT H73 H 1 1.48 0.02 . 1 . . . . . . . . 4141 2 27 . 2 2 3 3 DT H1' H 1 5.85 0.02 . 1 . . . . . . . . 4141 2 28 . 2 2 3 3 DT H2' H 1 2.24 0.02 . 1 . . . . . . . . 4141 2 29 . 2 2 3 3 DT H2'' H 1 2.55 0.02 . 1 . . . . . . . . 4141 2 30 . 2 2 3 3 DT H3' H 1 4.91 0.02 . 1 . . . . . . . . 4141 2 31 . 2 2 3 3 DT H4' H 1 4.27 0.02 . 1 . . . . . . . . 4141 2 32 . 2 2 3 3 DT H5' H 1 4.07 0.02 . 2 . . . . . . . . 4141 2 33 . 2 2 3 3 DT P P 31 34.76 0.02 . 1 . . . . . . . . 4141 2 34 . 2 2 4 4 DG H1 H 1 12.50 0.02 . 1 . . . . . . . . 4141 2 35 . 2 2 4 4 DG H21 H 1 6.57 0.02 . 1 . . . . . . . . 4141 2 36 . 2 2 4 4 DG H22 H 1 6.57 0.02 . 1 . . . . . . . . 4141 2 37 . 2 2 4 4 DG H8 H 1 7.86 0.02 . 1 . . . . . . . . 4141 2 38 . 2 2 4 4 DG H1' H 1 6.01 0.02 . 1 . . . . . . . . 4141 2 39 . 2 2 4 4 DG H2' H 1 2.58 0.02 . 1 . . . . . . . . 4141 2 40 . 2 2 4 4 DG H2'' H 1 2.81 0.02 . 1 . . . . . . . . 4141 2 41 . 2 2 4 4 DG H3' H 1 4.95 0.02 . 1 . . . . . . . . 4141 2 42 . 2 2 4 4 DG H4' H 1 4.38 0.02 . 1 . . . . . . . . 4141 2 43 . 2 2 4 4 DG P P 31 35.13 0.02 . 1 . . . . . . . . 4141 2 44 . 2 2 5 5 DT H3 H 1 13.67 0.02 . 1 . . . . . . . . 4141 2 45 . 2 2 5 5 DT H6 H 1 7.13 0.02 . 1 . . . . . . . . 4141 2 46 . 2 2 5 5 DT H71 H 1 1.31 0.02 . 1 . . . . . . . . 4141 2 47 . 2 2 5 5 DT H72 H 1 1.31 0.02 . 1 . . . . . . . . 4141 2 48 . 2 2 5 5 DT H73 H 1 1.31 0.02 . 1 . . . . . . . . 4141 2 49 . 2 2 5 5 DT H1' H 1 5.95 0.02 . 1 . . . . . . . . 4141 2 50 . 2 2 5 5 DT H2' H 1 1.84 0.02 . 1 . . . . . . . . 4141 2 51 . 2 2 5 5 DT H2'' H 1 2.08 0.02 . 1 . . . . . . . . 4141 2 52 . 2 2 5 5 DT H3' H 1 4.77 0.02 . 1 . . . . . . . . 4141 2 53 . 2 2 5 5 DT H4' H 1 4.14 0.02 . 1 . . . . . . . . 4141 2 54 . 2 2 5 5 DT H5' H 1 4.07 0.02 . 1 . . . . . . . . 4141 2 55 . 2 2 5 5 DT P P 31 34.93 0.02 . 1 . . . . . . . . 4141 2 56 . 2 2 6 6 DC H41 H 1 6.81 0.02 . 1 . . . . . . . . 4141 2 57 . 2 2 6 6 DC H42 H 1 8.57 0.02 . 1 . . . . . . . . 4141 2 58 . 2 2 6 6 DC H5 H 1 5.64 0.02 . 1 . . . . . . . . 4141 2 59 . 2 2 6 6 DC H6 H 1 7.54 0.02 . 1 . . . . . . . . 4141 2 60 . 2 2 6 6 DC H1' H 1 4.79 0.02 . 1 . . . . . . . . 4141 2 61 . 2 2 6 6 DC H2' H 1 2.04 0.02 . 1 . . . . . . . . 4141 2 62 . 2 2 6 6 DC H2'' H 1 2.15 0.02 . 1 . . . . . . . . 4141 2 63 . 2 2 6 6 DC H3' H 1 4.04 0.02 . 1 . . . . . . . . 4141 2 64 . 2 2 6 6 DC H4' H 1 3.73 0.02 . 1 . . . . . . . . 4141 2 65 . 2 2 6 6 DC H5' H 1 3.55 0.02 . 2 . . . . . . . . 4141 2 66 . 2 2 6 6 DC P P 31 34.59 0.02 . 1 . . . . . . . . 4141 2 67 . 2 2 7 7 DA H2 H 1 7.46 0.02 . 1 . . . . . . . . 4141 2 68 . 2 2 7 7 DA H61 H 1 6.10 0.02 . 2 . . . . . . . . 4141 2 69 . 2 2 7 7 DA H8 H 1 8.22 0.02 . 1 . . . . . . . . 4141 2 70 . 2 2 7 7 DA H1' H 1 6.20 0.02 . 1 . . . . . . . . 4141 2 71 . 2 2 7 7 DA H2'' H 1 3.11 0.02 . 2 . . . . . . . . 4141 2 72 . 2 2 7 7 DA H3' H 1 5.13 0.02 . 1 . . . . . . . . 4141 2 73 . 2 2 7 7 DA H4' H 1 4.23 0.02 . 1 . . . . . . . . 4141 2 74 . 2 2 8 8 DA H2 H 1 7.11 0.02 . 1 . . . . . . . . 4141 2 75 . 2 2 8 8 DA H61 H 1 7.28 0.02 . 1 . . . . . . . . 4141 2 76 . 2 2 8 8 DA H62 H 1 6.17 0.02 . 1 . . . . . . . . 4141 2 77 . 2 2 8 8 DA H8 H 1 7.62 0.02 . 1 . . . . . . . . 4141 2 78 . 2 2 8 8 DA H1' H 1 6.02 0.02 . 1 . . . . . . . . 4141 2 79 . 2 2 8 8 DA H2' H 1 2.72 0.02 . 2 . . . . . . . . 4141 2 80 . 2 2 8 8 DA H3' H 1 5.09 0.02 . 1 . . . . . . . . 4141 2 81 . 2 2 8 8 DA H4' H 1 4.57 0.02 . 1 . . . . . . . . 4141 2 82 . 2 2 8 8 DA H5' H 1 3.58 0.02 . 2 . . . . . . . . 4141 2 83 . 2 2 9 9 DG H1 H 1 12.69 0.02 . 1 . . . . . . . . 4141 2 84 . 2 2 9 9 DG H21 H 1 6.80 0.02 . 1 . . . . . . . . 4141 2 85 . 2 2 9 9 DG H22 H 1 6.80 0.02 . 1 . . . . . . . . 4141 2 86 . 2 2 9 9 DG H8 H 1 7.42 0.02 . 1 . . . . . . . . 4141 2 87 . 2 2 9 9 DG H1' H 1 5.92 0.02 . 1 . . . . . . . . 4141 2 88 . 2 2 9 9 DG H2' H 1 2.42 0.02 . 1 . . . . . . . . 4141 2 89 . 2 2 9 9 DG H2'' H 1 2.73 0.02 . 1 . . . . . . . . 4141 2 90 . 2 2 9 9 DG H3' H 1 4.76 0.02 . 1 . . . . . . . . 4141 2 91 . 2 2 9 9 DG H4' H 1 4.34 0.02 . 1 . . . . . . . . 4141 2 92 . 2 2 9 9 DG P P 31 35.33 0.02 . 1 . . . . . . . . 4141 2 93 . 2 2 10 10 DT H3 H 1 13.50 0.02 . 1 . . . . . . . . 4141 2 94 . 2 2 10 10 DT H6 H 1 7.07 0.02 . 1 . . . . . . . . 4141 2 95 . 2 2 10 10 DT H71 H 1 1.22 0.02 . 1 . . . . . . . . 4141 2 96 . 2 2 10 10 DT H72 H 1 1.22 0.02 . 1 . . . . . . . . 4141 2 97 . 2 2 10 10 DT H73 H 1 1.22 0.02 . 1 . . . . . . . . 4141 2 98 . 2 2 10 10 DT H1' H 1 5.86 0.02 . 1 . . . . . . . . 4141 2 99 . 2 2 10 10 DT H2' H 1 2.06 0.02 . 1 . . . . . . . . 4141 2 100 . 2 2 10 10 DT H2'' H 1 2.51 0.02 . 1 . . . . . . . . 4141 2 101 . 2 2 10 10 DT H3' H 1 4.86 0.02 . 1 . . . . . . . . 4141 2 102 . 2 2 10 10 DT H4' H 1 4.13 0.02 . 1 . . . . . . . . 4141 2 103 . 2 2 10 10 DT H5' H 1 4.09 0.02 . 2 . . . . . . . . 4141 2 104 . 2 2 10 10 DT P P 31 34.79 0.02 . 1 . . . . . . . . 4141 2 105 . 2 2 11 11 DG H1 H 1 12.25 0.02 . 1 . . . . . . . . 4141 2 106 . 2 2 11 11 DG H21 H 1 6.18 0.02 . 1 . . . . . . . . 4141 2 107 . 2 2 11 11 DG H22 H 1 6.46 0.02 . 1 . . . . . . . . 4141 2 108 . 2 2 11 11 DG H8 H 1 7.65 0.02 . 1 . . . . . . . . 4141 2 109 . 2 2 11 11 DG H1' H 1 5.64 0.02 . 1 . . . . . . . . 4141 2 110 . 2 2 11 11 DG H2' H 1 2.52 0.02 . 1 . . . . . . . . 4141 2 111 . 2 2 11 11 DG H2'' H 1 2.66 0.02 . 1 . . . . . . . . 4141 2 112 . 2 2 11 11 DG H3' H 1 4.97 0.02 . 1 . . . . . . . . 4141 2 113 . 2 2 11 11 DG H4' H 1 4.31 0.02 . 1 . . . . . . . . 4141 2 114 . 2 2 11 11 DG P P 31 34.96 0.02 . 1 . . . . . . . . 4141 2 115 . 2 2 12 12 DG H1 H 1 12.91 0.02 . 1 . . . . . . . . 4141 2 116 . 2 2 12 12 DG H21 H 1 6.75 0.02 . 2 . . . . . . . . 4141 2 117 . 2 2 12 12 DG H22 H 1 6.75 0.02 . 2 . . . . . . . . 4141 2 118 . 2 2 12 12 DG H8 H 1 7.70 0.02 . 1 . . . . . . . . 4141 2 119 . 2 2 12 12 DG H1' H 1 5.96 0.02 . 1 . . . . . . . . 4141 2 120 . 2 2 12 12 DG H2' H 1 2.57 0.02 . 1 . . . . . . . . 4141 2 121 . 2 2 12 12 DG H2'' H 1 2.72 0.02 . 1 . . . . . . . . 4141 2 122 . 2 2 12 12 DG H3' H 1 4.94 0.02 . 1 . . . . . . . . 4141 2 123 . 2 2 12 12 DG H4' H 1 4.43 0.02 . 1 . . . . . . . . 4141 2 124 . 2 2 12 12 DG H5' H 1 4.18 0.02 . 2 . . . . . . . . 4141 2 125 . 2 2 12 12 DG P P 31 35.30 0.02 . 1 . . . . . . . . 4141 2 126 . 2 2 13 13 DC H41 H 1 6.35 0.02 . 1 . . . . . . . . 4141 2 127 . 2 2 13 13 DC H42 H 1 8.22 0.02 . 1 . . . . . . . . 4141 2 128 . 2 2 13 13 DC H5 H 1 5.13 0.02 . 1 . . . . . . . . 4141 2 129 . 2 2 13 13 DC H6 H 1 7.13 0.02 . 1 . . . . . . . . 4141 2 130 . 2 2 13 13 DC H1' H 1 5.93 0.02 . 1 . . . . . . . . 4141 2 131 . 2 2 13 13 DC H2' H 1 2.02 0.02 . 1 . . . . . . . . 4141 2 132 . 2 2 13 13 DC H2'' H 1 2.52 0.02 . 1 . . . . . . . . 4141 2 133 . 2 2 13 13 DC H3' H 1 4.78 0.02 . 1 . . . . . . . . 4141 2 134 . 2 2 13 13 DC H4' H 1 4.22 0.02 . 1 . . . . . . . . 4141 2 135 . 2 2 14 14 DT H3 H 1 13.74 0.02 . 1 . . . . . . . . 4141 2 136 . 2 2 14 14 DT H6 H 1 7.31 0.02 . 1 . . . . . . . . 4141 2 137 . 2 2 14 14 DT H71 H 1 1.57 0.02 . 1 . . . . . . . . 4141 2 138 . 2 2 14 14 DT H72 H 1 1.57 0.02 . 1 . . . . . . . . 4141 2 139 . 2 2 14 14 DT H73 H 1 1.57 0.02 . 1 . . . . . . . . 4141 2 140 . 2 2 14 14 DT H1' H 1 5.83 0.02 . 1 . . . . . . . . 4141 2 141 . 2 2 14 14 DT H2'' H 1 2.39 0.02 . 2 . . . . . . . . 4141 2 142 . 2 2 14 14 DT H3' H 1 4.89 0.02 . 1 . . . . . . . . 4141 2 143 . 2 2 14 14 DT H4' H 1 4.16 0.02 . 1 . . . . . . . . 4141 2 144 . 2 2 14 14 DT P P 31 34.83 0.02 . 1 . . . . . . . . 4141 2 145 . 2 2 15 15 DG H1 H 1 12.64 0.02 . 1 . . . . . . . . 4141 2 146 . 2 2 15 15 DG H21 H 1 6.80 0.02 . 2 . . . . . . . . 4141 2 147 . 2 2 15 15 DG H22 H 1 6.80 0.02 . 2 . . . . . . . . 4141 2 148 . 2 2 15 15 DG H8 H 1 7.96 0.02 . 1 . . . . . . . . 4141 2 149 . 2 2 15 15 DG H1' H 1 6.13 0.02 . 1 . . . . . . . . 4141 2 150 . 2 2 15 15 DG H2'' H 1 2.74 0.02 . 2 . . . . . . . . 4141 2 151 . 2 2 15 15 DG H3' H 1 5.02 0.02 . 1 . . . . . . . . 4141 2 152 . 2 2 15 15 DG H4' H 1 4.39 0.02 . 1 . . . . . . . . 4141 2 153 . 2 2 15 15 DG H5' H 1 4.15 0.02 . 2 . . . . . . . . 4141 2 154 . 2 2 15 15 DG P P 31 35.06 0.02 . 1 . . . . . . . . 4141 2 155 . 2 2 16 16 DT H6 H 1 7.45 0.02 . 1 . . . . . . . . 4141 2 156 . 2 2 16 16 DT H71 H 1 1.69 0.02 . 1 . . . . . . . . 4141 2 157 . 2 2 16 16 DT H72 H 1 1.69 0.02 . 1 . . . . . . . . 4141 2 158 . 2 2 16 16 DT H73 H 1 1.69 0.02 . 1 . . . . . . . . 4141 2 159 . 2 2 16 16 DT H1' H 1 6.23 0.02 . 1 . . . . . . . . 4141 2 160 . 2 2 16 16 DT H2' H 1 2.26 0.02 . 2 . . . . . . . . 4141 2 161 . 2 2 16 16 DT H2'' H 1 2.28 0.02 . 2 . . . . . . . . 4141 2 162 . 2 2 16 16 DT H3' H 1 4.56 0.02 . 1 . . . . . . . . 4141 2 163 . 2 2 16 16 DT H4' H 1 4.09 0.02 . 1 . . . . . . . . 4141 2 164 . 2 2 16 16 DT H5' H 1 4.14 0.02 . 2 . . . . . . . . 4141 2 165 . 2 2 16 16 DT P P 31 35.05 0.02 . 1 . . . . . . . . 4141 2 stop_ save_ save_nmr_chemical_shifts_DNA- _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode nmr_chemical_shifts_DNA- _Assigned_chem_shift_list.Entry_ID 4141 _Assigned_chem_shift_list.ID 3 _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 $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 . 4141 3 . . 2 $sample_2 . 4141 3 . . 3 $sample_3 . 4141 3 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 . 3 3 1 1 DA H2 H 1 8.02 0.02 . 1 . . . . . . . . 4141 3 2 . 3 3 1 1 DA H8 H 1 8.22 0.02 . 1 . . . . . . . . 4141 3 3 . 3 3 1 1 DA H1' H 1 6.19 0.02 . 1 . . . . . . . . 4141 3 4 . 3 3 1 1 DA H2' H 1 2.61 0.02 . 1 . . . . . . . . 4141 3 5 . 3 3 1 1 DA H2'' H 1 2.76 0.02 . 1 . . . . . . . . 4141 3 6 . 3 3 1 1 DA H3' H 1 4.86 0.02 . 1 . . . . . . . . 4141 3 7 . 3 3 1 1 DA H4' H 1 4.26 0.02 . 1 . . . . . . . . 4141 3 8 . 3 3 1 1 DA H5' H 1 3.74 0.02 . 2 . . . . . . . . 4141 3 9 . 3 3 2 2 DC H41 H 1 6.68 0.02 . 1 . . . . . . . . 4141 3 10 . 3 3 2 2 DC H42 H 1 8.23 0.02 . 1 . . . . . . . . 4141 3 11 . 3 3 2 2 DC H5 H 1 5.55 0.02 . 1 . . . . . . . . 4141 3 12 . 3 3 2 2 DC H6 H 1 7.47 0.02 . 1 . . . . . . . . 4141 3 13 . 3 3 2 2 DC H1' H 1 5.31 0.02 . 1 . . . . . . . . 4141 3 14 . 3 3 2 2 DC H2' H 1 2.09 0.02 . 1 . . . . . . . . 4141 3 15 . 3 3 2 2 DC H2'' H 1 2.34 0.02 . 1 . . . . . . . . 4141 3 16 . 3 3 2 2 DC H3' H 1 4.83 0.02 . 1 . . . . . . . . 4141 3 17 . 3 3 2 2 DC H4' H 1 4.15 0.02 . 1 . . . . . . . . 4141 3 18 . 3 3 3 3 DA H2 H 1 7.72 0.02 . 1 . . . . . . . . 4141 3 19 . 3 3 3 3 DA H61 H 1 6.10 0.02 . 2 . . . . . . . . 4141 3 20 . 3 3 3 3 DA H62 H 1 6.10 0.02 . 2 . . . . . . . . 4141 3 21 . 3 3 3 3 DA H8 H 1 8.17 0.02 . 1 . . . . . . . . 4141 3 22 . 3 3 3 3 DA H1' H 1 6.15 0.02 . 1 . . . . . . . . 4141 3 23 . 3 3 3 3 DA H2' H 1 2.78 0.02 . 1 . . . . . . . . 4141 3 24 . 3 3 3 3 DA H2'' H 1 2.95 0.02 . 1 . . . . . . . . 4141 3 25 . 3 3 3 3 DA H3' H 1 5.10 0.02 . 1 . . . . . . . . 4141 3 26 . 3 3 3 3 DA H4' H 1 4.47 0.02 . 1 . . . . . . . . 4141 3 27 . 3 3 3 3 DA H5' H 1 4.05 0.02 . 2 . . . . . . . . 4141 3 28 . 3 3 3 3 DA P P 31 35.48 0.02 . 1 . . . . . . . . 4141 3 29 . 3 3 4 4 DG H1 H 1 12.93 0.02 . 1 . . . . . . . . 4141 3 30 . 3 3 4 4 DG H21 H 1 6.80 0.02 . 2 . . . . . . . . 4141 3 31 . 3 3 4 4 DG H22 H 1 6.80 0.02 . 2 . . . . . . . . 4141 3 32 . 3 3 4 4 DG H8 H 1 7.44 0.02 . 1 . . . . . . . . 4141 3 33 . 3 3 4 4 DG H1' H 1 5.80 0.02 . 1 . . . . . . . . 4141 3 34 . 3 3 4 4 DG H2' H 1 2.60 0.02 . 1 . . . . . . . . 4141 3 35 . 3 3 4 4 DG H2'' H 1 2.78 0.02 . 1 . . . . . . . . 4141 3 36 . 3 3 4 4 DG H3' H 1 4.84 0.02 . 1 . . . . . . . . 4141 3 37 . 3 3 4 4 DG H4' H 1 4.52 0.02 . 1 . . . . . . . . 4141 3 38 . 3 3 4 4 DG P P 31 35.20 0.02 . 1 . . . . . . . . 4141 3 39 . 3 3 5 5 DC H41 H 1 6.01 0.02 . 1 . . . . . . . . 4141 3 40 . 3 3 5 5 DC H42 H 1 7.93 0.02 . 1 . . . . . . . . 4141 3 41 . 3 3 5 5 DC H5 H 1 5.27 0.02 . 1 . . . . . . . . 4141 3 42 . 3 3 5 5 DC H6 H 1 7.45 0.02 . 1 . . . . . . . . 4141 3 43 . 3 3 5 5 DC H1' H 1 5.83 0.02 . 1 . . . . . . . . 4141 3 44 . 3 3 5 5 DC H2' H 1 2.39 0.02 . 2 . . . . . . . . 4141 3 45 . 3 3 5 5 DC H3' H 1 4.90 0.02 . 1 . . . . . . . . 4141 3 46 . 3 3 5 5 DC H4' H 1 4.22 0.02 . 1 . . . . . . . . 4141 3 47 . 3 3 5 5 DC H5' H 1 4.29 0.02 . 2 . . . . . . . . 4141 3 48 . 3 3 5 5 DC H5'' H 1 4.57 0.02 . 2 . . . . . . . . 4141 3 49 . 3 3 6 6 DC H41 H 1 5.95 0.02 . 1 . . . . . . . . 4141 3 50 . 3 3 6 6 DC H42 H 1 8.55 0.02 . 1 . . . . . . . . 4141 3 51 . 3 3 6 6 DC H5 H 1 5.40 0.02 . 1 . . . . . . . . 4141 3 52 . 3 3 6 6 DC H6 H 1 7.79 0.02 . 1 . . . . . . . . 4141 3 53 . 3 3 6 6 DC H1' H 1 5.96 0.02 . 1 . . . . . . . . 4141 3 54 . 3 3 6 6 DC H2' H 1 2.38 0.02 . 1 . . . . . . . . 4141 3 55 . 3 3 6 6 DC H2'' H 1 2.70 0.02 . 1 . . . . . . . . 4141 3 56 . 3 3 6 6 DC H3' H 1 5.08 0.02 . 1 . . . . . . . . 4141 3 57 . 3 3 6 6 DC H4' H 1 4.34 0.02 . 1 . . . . . . . . 4141 3 58 . 3 3 7 7 DA H2 H 1 7.61 0.02 . 1 . . . . . . . . 4141 3 59 . 3 3 7 7 DA H61 H 1 7.28 0.02 . 1 . . . . . . . . 4141 3 60 . 3 3 7 7 DA H62 H 1 7.14 0.02 . 1 . . . . . . . . 4141 3 61 . 3 3 7 7 DA H8 H 1 7.82 0.02 . 1 . . . . . . . . 4141 3 62 . 3 3 7 7 DA H1' H 1 6.19 0.02 . 1 . . . . . . . . 4141 3 63 . 3 3 7 7 DA H2' H 1 2.62 0.02 . 1 . . . . . . . . 4141 3 64 . 3 3 7 7 DA H2'' H 1 2.93 0.02 . 1 . . . . . . . . 4141 3 65 . 3 3 7 7 DA H3' H 1 5.16 0.02 . 1 . . . . . . . . 4141 3 66 . 3 3 7 7 DA H4' H 1 4.36 0.02 . 1 . . . . . . . . 4141 3 67 . 3 3 8 8 DC H41 H 1 7.45 0.02 . 1 . . . . . . . . 4141 3 68 . 3 3 8 8 DC H42 H 1 8.25 0.02 . 1 . . . . . . . . 4141 3 69 . 3 3 8 8 DC H5 H 1 3.48 0.02 . 1 . . . . . . . . 4141 3 70 . 3 3 8 8 DC H6 H 1 6.72 0.02 . 1 . . . . . . . . 4141 3 71 . 3 3 8 8 DC H1' H 1 5.78 0.02 . 1 . . . . . . . . 4141 3 72 . 3 3 8 8 DC H2'' H 1 2.58 0.02 . 2 . . . . . . . . 4141 3 73 . 3 3 8 8 DC H3' H 1 4.69 0.02 . 1 . . . . . . . . 4141 3 74 . 3 3 8 8 DC H4' H 1 4.23 0.02 . 1 . . . . . . . . 4141 3 75 . 3 3 8 8 DC P P 31 35.26 0.02 . 1 . . . . . . . . 4141 3 76 . 3 3 9 9 DT H3 H 1 14.05 0.02 . 1 . . . . . . . . 4141 3 77 . 3 3 9 9 DT H6 H 1 7.25 0.02 . 1 . . . . . . . . 4141 3 78 . 3 3 9 9 DT H71 H 1 1.51 0.02 . 1 . . . . . . . . 4141 3 79 . 3 3 9 9 DT H72 H 1 1.51 0.02 . 1 . . . . . . . . 4141 3 80 . 3 3 9 9 DT H73 H 1 1.51 0.02 . 1 . . . . . . . . 4141 3 81 . 3 3 9 9 DT H1' H 1 5.80 0.02 . 1 . . . . . . . . 4141 3 82 . 3 3 9 9 DT H2' H 1 1.92 0.02 . 1 . . . . . . . . 4141 3 83 . 3 3 9 9 DT H2'' H 1 2.42 0.02 . 1 . . . . . . . . 4141 3 84 . 3 3 9 9 DT H3' H 1 4.77 0.02 . 1 . . . . . . . . 4141 3 85 . 3 3 9 9 DT H4' H 1 4.10 0.02 . 1 . . . . . . . . 4141 3 86 . 3 3 9 9 DT P P 31 34.54 0.02 . 1 . . . . . . . . 4141 3 87 . 3 3 10 10 DT H3 H 1 13.76 0.02 . 1 . . . . . . . . 4141 3 88 . 3 3 10 10 DT H6 H 1 7.20 0.02 . 1 . . . . . . . . 4141 3 89 . 3 3 10 10 DT H71 H 1 1.54 0.02 . 1 . . . . . . . . 4141 3 90 . 3 3 10 10 DT H72 H 1 1.54 0.02 . 1 . . . . . . . . 4141 3 91 . 3 3 10 10 DT H73 H 1 1.54 0.02 . 1 . . . . . . . . 4141 3 92 . 3 3 10 10 DT H1' H 1 5.64 0.02 . 1 . . . . . . . . 4141 3 93 . 3 3 10 10 DT H2' H 1 1.82 0.02 . 1 . . . . . . . . 4141 3 94 . 3 3 10 10 DT H2'' H 1 2.05 0.02 . 1 . . . . . . . . 4141 3 95 . 3 3 10 10 DT H3' H 1 4.83 0.02 . 1 . . . . . . . . 4141 3 96 . 3 3 10 10 DT H4' H 1 4.06 0.02 . 1 . . . . . . . . 4141 3 97 . 3 3 11 11 DG H1 H 1 12.85 0.02 . 1 . . . . . . . . 4141 3 98 . 3 3 11 11 DG H21 H 1 6.75 0.02 . 1 . . . . . . . . 4141 3 99 . 3 3 11 11 DG H22 H 1 7.00 0.02 . 1 . . . . . . . . 4141 3 100 . 3 3 11 11 DG H8 H 1 7.92 0.02 . 1 . . . . . . . . 4141 3 101 . 3 3 11 11 DG H1' H 1 4.96 0.02 . 1 . . . . . . . . 4141 3 102 . 3 3 11 11 DG H2' H 1 2.67 0.02 . 1 . . . . . . . . 4141 3 103 . 3 3 11 11 DG H2'' H 1 2.72 0.02 . 1 . . . . . . . . 4141 3 104 . 3 3 11 11 DG H3' H 1 4.87 0.02 . 1 . . . . . . . . 4141 3 105 . 3 3 11 11 DG H4' H 1 4.15 0.02 . 1 . . . . . . . . 4141 3 106 . 3 3 12 12 DA H2 H 1 7.74 0.02 . 1 . . . . . . . . 4141 3 107 . 3 3 12 12 DA H61 H 1 6.10 0.02 . 2 . . . . . . . . 4141 3 108 . 3 3 12 12 DA H8 H 1 8.30 0.02 . 1 . . . . . . . . 4141 3 109 . 3 3 12 12 DA H1' H 1 6.24 0.02 . 1 . . . . . . . . 4141 3 110 . 3 3 12 12 DA H2' H 1 2.70 0.02 . 1 . . . . . . . . 4141 3 111 . 3 3 12 12 DA H2'' H 1 2.87 0.02 . 1 . . . . . . . . 4141 3 112 . 3 3 12 12 DA H3' H 1 5.11 0.02 . 1 . . . . . . . . 4141 3 113 . 3 3 12 12 DA H4' H 1 4.37 0.02 . 1 . . . . . . . . 4141 3 114 . 3 3 13 13 DC H41 H 1 6.43 0.02 . 1 . . . . . . . . 4141 3 115 . 3 3 13 13 DC H42 H 1 8.13 0.02 . 1 . . . . . . . . 4141 3 116 . 3 3 13 13 DC H5 H 1 5.39 0.02 . 1 . . . . . . . . 4141 3 117 . 3 3 13 13 DC H6 H 1 7.31 0.02 . 1 . . . . . . . . 4141 3 118 . 3 3 13 13 DC H1' H 1 5.52 0.02 . 1 . . . . . . . . 4141 3 119 . 3 3 13 13 DC H2' H 1 1.89 0.02 . 1 . . . . . . . . 4141 3 120 . 3 3 13 13 DC H2'' H 1 2.31 0.02 . 1 . . . . . . . . 4141 3 121 . 3 3 13 13 DC H3' H 1 4.72 0.02 . 1 . . . . . . . . 4141 3 122 . 3 3 13 13 DC H4' H 1 4.20 0.02 . 1 . . . . . . . . 4141 3 123 . 3 3 13 13 DC P P 31 34.89 0.02 . 1 . . . . . . . . 4141 3 124 . 3 3 14 14 DA H2 H 1 7.72 0.02 . 1 . . . . . . . . 4141 3 125 . 3 3 14 14 DA H61 H 1 7.07 0.02 . 2 . . . . . . . . 4141 3 126 . 3 3 14 14 DA H8 H 1 8.22 0.02 . 1 . . . . . . . . 4141 3 127 . 3 3 14 14 DA H1' H 1 6.17 0.02 . 1 . . . . . . . . 4141 3 128 . 3 3 14 14 DA H2' H 1 2.63 0.02 . 1 . . . . . . . . 4141 3 129 . 3 3 14 14 DA H2'' H 1 2.82 0.02 . 1 . . . . . . . . 4141 3 130 . 3 3 14 14 DA H3' H 1 5.01 0.02 . 1 . . . . . . . . 4141 3 131 . 3 3 14 14 DA H4' H 1 4.31 0.02 . 1 . . . . . . . . 4141 3 132 . 3 3 14 14 DA P P 31 34.96 0.02 . 1 . . . . . . . . 4141 3 133 . 3 3 15 15 DC H41 H 1 6.67 0.02 . 1 . . . . . . . . 4141 3 134 . 3 3 15 15 DC H42 H 1 8.16 0.02 . 1 . . . . . . . . 4141 3 135 . 3 3 15 15 DC H5 H 1 5.40 0.02 . 1 . . . . . . . . 4141 3 136 . 3 3 15 15 DC H6 H 1 7.23 0.02 . 1 . . . . . . . . 4141 3 137 . 3 3 15 15 DC H1' H 1 5.74 0.02 . 1 . . . . . . . . 4141 3 138 . 3 3 15 15 DC H2' H 1 1.87 0.02 . 1 . . . . . . . . 4141 3 139 . 3 3 15 15 DC H2'' H 1 2.25 0.02 . 1 . . . . . . . . 4141 3 140 . 3 3 15 15 DC H3' H 1 4.76 0.02 . 1 . . . . . . . . 4141 3 141 . 3 3 15 15 DC H4' H 1 4.08 0.02 . 1 . . . . . . . . 4141 3 142 . 3 3 16 16 DA H2 H 1 7.75 0.02 . 1 . . . . . . . . 4141 3 143 . 3 3 16 16 DA H8 H 1 8.21 0.02 . 1 . . . . . . . . 4141 3 144 . 3 3 16 16 DA H1' H 1 6.32 0.02 . 1 . . . . . . . . 4141 3 145 . 3 3 16 16 DA H2' H 1 2.48 0.02 . 2 . . . . . . . . 4141 3 146 . 3 3 16 16 DA H2'' H 1 2.65 0.02 . 2 . . . . . . . . 4141 3 147 . 3 3 16 16 DA H3' H 1 4.68 0.02 . 1 . . . . . . . . 4141 3 148 . 3 3 16 16 DA H4' H 1 4.18 0.02 . 1 . . . . . . . . 4141 3 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant _Coupling_constant_list.Entry_ID 4141 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4141 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 14 14 VAL H . . . . 1 1 14 14 VAL HA . . . 8.8 . . 0.3 . . . . . . . . . . . 4141 1 2 3JHNHA . 1 1 15 15 LEU H . . . . 1 1 15 15 LEU HA . . . 6.5 . . 0.3 . . . . . . . . . . . 4141 1 3 3JHNHA . 1 1 16 16 PHE H . . . . 1 1 16 16 PHE HA . . . 7.9 . . 0.3 . . . . . . . . . . . 4141 1 4 3JHNHA . 1 1 17 17 THR H . . . . 1 1 17 17 THR HA . . . 7.5 . . 0.3 . . . . . . . . . . . 4141 1 5 3JHNHA . 1 1 18 18 LYS H . . . . 1 1 18 18 LYS HA . . . 5.0 . . 0.3 . . . . . . . . . . . 4141 1 6 3JHNHA . 1 1 19 19 ALA H . . . . 1 1 19 19 ALA HA . . . 3.7 . . 0.3 . . . . . . . . . . . 4141 1 7 3JHNHA . 1 1 21 21 THR H . . . . 1 1 21 21 THR HA . . . 3.2 . . 0.3 . . . . . . . . . . . 4141 1 8 3JHNHA . 1 1 22 22 TYR H . . . . 1 1 22 22 TYR HA . . . 3.4 . . 0.3 . . . . . . . . . . . 4141 1 9 3JHNHA . 1 1 23 23 GLU H . . . . 1 1 23 23 GLU HA . . . 4.6 . . 0.3 . . . . . . . . . . . 4141 1 10 3JHNHA . 1 1 24 24 LEU H . . . . 1 1 24 24 LEU HA . . . 4.3 . . 0.3 . . . . . . . . . . . 4141 1 11 3JHNHA . 1 1 25 25 GLU H . . . . 1 1 25 25 GLU HA . . . 3.1 . . 0.3 . . . . . . . . . . . 4141 1 12 3JHNHA . 1 1 26 26 ARG H . . . . 1 1 26 26 ARG HA . . . 3.2 . . 0.3 . . . . . . . . . . . 4141 1 13 3JHNHA . 1 1 27 27 ARG H . . . . 1 1 27 27 ARG HA . . . 5.8 . . 0.3 . . . . . . . . . . . 4141 1 14 3JHNHA . 1 1 28 28 PHE H . . . . 1 1 28 28 PHE HA . . . 4.6 . . 0.3 . . . . . . . . . . . 4141 1 15 3JHNHA . 1 1 29 29 ARG H . . . . 1 1 29 29 ARG HA . . . 3.9 . . 0.3 . . . . . . . . . . . 4141 1 16 3JHNHA . 1 1 30 30 GLN H . . . . 1 1 30 30 GLN HA . . . 8.8 . . 0.3 . . . . . . . . . . . 4141 1 17 3JHNHA . 1 1 31 31 GLN H . . . . 1 1 31 31 GLN HA . . . 6.9 . . 0.3 . . . . . . . . . . . 4141 1 18 3JHNHA . 1 1 32 32 ARG H . . . . 1 1 32 32 ARG HA . . . 5.5 . . 0.3 . . . . . . . . . . . 4141 1 19 3JHNHA . 1 1 33 33 TYR H . . . . 1 1 33 33 TYR HA . . . 5.5 . . 0.3 . . . . . . . . . . . 4141 1 20 3JHNHA . 1 1 34 34 LEU H . . . . 1 1 34 34 LEU HA . . . 8.7 . . 0.3 . . . . . . . . . . . 4141 1 21 3JHNHA . 1 1 35 35 SER H . . . . 1 1 35 35 SER HA . . . 8.7 . . 0.3 . . . . . . . . . . . 4141 1 22 3JHNHA . 1 1 36 36 ALA H . . . . 1 1 36 36 ALA HA . . . 4.8 . . 0.3 . . . . . . . . . . . 4141 1 23 3JHNHA . 1 1 38 38 GLU H . . . . 1 1 38 38 GLU HA . . . 5.6 . . 0.3 . . . . . . . . . . . 4141 1 24 3JHNHA . 1 1 39 39 ARG H . . . . 1 1 39 39 ARG HA . . . 5.5 . . 0.3 . . . . . . . . . . . 4141 1 25 3JHNHA . 1 1 40 40 GLU H . . . . 1 1 40 40 GLU HA . . . 3.2 . . 0.3 . . . . . . . . . . . 4141 1 26 3JHNHA . 1 1 41 41 HIS H . . . . 1 1 41 41 HIS HA . . . 5.0 . . 0.3 . . . . . . . . . . . 4141 1 27 3JHNHA . 1 1 42 42 LEU H . . . . 1 1 42 42 LEU HA . . . 4.3 . . 0.3 . . . . . . . . . . . 4141 1 28 3JHNHA . 1 1 43 43 ALA H . . . . 1 1 43 43 ALA HA . . . 3.6 . . 0.3 . . . . . . . . . . . 4141 1 29 3JHNHA . 1 1 44 44 SER H . . . . 1 1 44 44 SER HA . . . 3.9 . . 0.3 . . . . . . . . . . . 4141 1 30 3JHNHA . 1 1 45 45 LEU H . . . . 1 1 45 45 LEU HA . . . 4.8 . . 0.3 . . . . . . . . . . . 4141 1 31 3JHNHA . 1 1 46 46 ILE H . . . . 1 1 46 46 ILE HA . . . 9.4 . . 0.3 . . . . . . . . . . . 4141 1 32 3JHNHA . 1 1 47 47 ARG H . . . . 1 1 47 47 ARG HA . . . 5.2 . . 0.3 . . . . . . . . . . . 4141 1 33 3JHNHA . 1 1 48 48 LEU H . . . . 1 1 48 48 LEU HA . . . 7.8 . . 0.3 . . . . . . . . . . . 4141 1 34 3JHNHA . 1 1 49 49 THR H . . . . 1 1 49 49 THR HA . . . 6.1 . . 0.3 . . . . . . . . . . . 4141 1 35 3JHNHA . 1 1 51 51 THR H . . . . 1 1 51 51 THR HA . . . 4.8 . . 0.3 . . . . . . . . . . . 4141 1 36 3JHNHA . 1 1 53 53 VAL H . . . . 1 1 53 53 VAL HA . . . 3.9 . . 0.3 . . . . . . . . . . . 4141 1 37 3JHNHA . 1 1 54 54 LYS H . . . . 1 1 54 54 LYS HA . . . 3.6 . . 0.3 . . . . . . . . . . . 4141 1 38 3JHNHA . 1 1 55 55 ILE H . . . . 1 1 55 55 ILE HA . . . 4.9 . . 0.3 . . . . . . . . . . . 4141 1 39 3JHNHA . 1 1 56 56 TRP H . . . . 1 1 56 56 TRP HA . . . 5.2 . . 0.3 . . . . . . . . . . . 4141 1 40 3JHNHA . 1 1 57 57 PHE H . . . . 1 1 57 57 PHE HA . . . 5.4 . . 0.3 . . . . . . . . . . . 4141 1 41 3JHNHA . 1 1 58 58 GLN H . . . . 1 1 58 58 GLN HA . . . 3.6 . . 0.3 . . . . . . . . . . . 4141 1 42 3JHNHA . 1 1 59 59 ASN H . . . . 1 1 59 59 ASN HA . . . 4.0 . . 0.3 . . . . . . . . . . . 4141 1 43 3JHNHA . 1 1 60 60 HIS H . . . . 1 1 60 60 HIS HA . . . 6.1 . . 0.3 . . . . . . . . . . . 4141 1 44 3JHNHA . 1 1 61 61 ARG H . . . . 1 1 61 61 ARG HA . . . 3.5 . . 0.3 . . . . . . . . . . . 4141 1 45 3JHNHA . 1 1 62 62 TYR H . . . . 1 1 62 62 TYR HA . . . 4.5 . . 0.3 . . . . . . . . . . . 4141 1 46 3JHNHA . 1 1 63 63 LYS H . . . . 1 1 63 63 LYS HA . . . 3.9 . . 0.3 . . . . . . . . . . . 4141 1 47 3JHNHA . 1 1 64 64 THR H . . . . 1 1 64 64 THR HA . . . 6.0 . . 0.3 . . . . . . . . . . . 4141 1 48 3JHNHA . 1 1 65 65 LYS H . . . . 1 1 65 65 LYS HA . . . 3.9 . . 0.3 . . . . . . . . . . . 4141 1 49 3JHNHA . 1 1 66 66 ARG H . . . . 1 1 66 66 ARG HA . . . 4.6 . . 0.3 . . . . . . . . . . . 4141 1 50 3JHNHA . 1 1 67 67 ALA H . . . . 1 1 67 67 ALA HA . . . 5.0 . . 0.3 . . . . . . . . . . . 4141 1 51 3JHNHA . 1 1 68 68 GLN H . . . . 1 1 68 68 GLN HA . . . 6.2 . . 0.3 . . . . . . . . . . . 4141 1 52 3JHNHA . 1 1 69 69 ASN H . . . . 1 1 69 69 ASN HA . . . 6.1 . . 0.3 . . . . . . . . . . . 4141 1 53 3JHNHA . 1 1 70 70 GLU H . . . . 1 1 70 70 GLU HA . . . 6.5 . . 0.3 . . . . . . . . . . . 4141 1 stop_ save_