data_4368 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4368 _Entry.Title ; Chemical Shift Assignments for A35T vnd/NK2 Mutant Homeodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-07-14 _Entry.Accession_date 1999-07-14 _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 Bosong Xiang . . . 4368 2 S. Weiler . . . 4368 3 M Nirenberg . . . 4368 4 J. Ferretti . A. . 4368 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4368 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 265 4368 '15N chemical shifts' 76 4368 '1H chemical shifts' 549 4368 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 1999-07-14 update BMRB 'update DNA residue label to two-letter code' 4368 2 . . 2002-07-17 1999-07-14 update BMRB 'Modify the saveframe name.' 4368 1 . . 2000-06-29 1999-07-14 original author 'Original release.' 4368 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4368 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98301588 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Xiang, B., Weiler, S., Nirenberg, M., and Ferretti, J.A., "Structural Basis of an Embryonically Lethal Single Ala --> Thr Mutation in the vnd/NK-2 Homeodomain," Proc. Natl. Acad. Sci. USA 95, 7412-7416 (1998). ; _Citation.Title ; Structural Basis of an Embryonically Lethal Single Ala --> Thr Mutation in the vnd/NK-2 Homeodomain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 95 _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 7412 _Citation.Page_last 7416 _Citation.Year 1998 _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 Bosong Xiang . . . 4368 1 2 S. Weiler . . . 4368 1 3 M Nirenberg . . . 4368 1 4 J. Ferretti . A. . 4368 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID homeodomain 4368 1 NMR 4368 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_systemA35T_vnd_NK2 _Assembly.Sf_category assembly _Assembly.Sf_framecode systemA35T_vnd_NK2 _Assembly.Entry_ID 4368 _Assembly.ID 1 _Assembly.Name 'A35T vnd/NK2 mutant homeodomain' _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 monomer 4368 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 'A35T vnd/NK2' 1 $A35T_vnd_NK2 . . . native . . . . . 4368 1 2 'strand 1' 2 $strand_1 . . . native . . . . . 4368 1 3 'strand 2' 3 $strand_2 . . . native . . . . . 4368 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'A35T vnd/NK2' abbreviation 4368 1 'A35T vnd/NK2 mutant homeodomain' system 4368 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'central nervous system formation' 4368 1 embryodevelopment 4368 1 'transcription factor' 4368 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A35T_vnd_NK2 _Entity.Sf_category entity _Entity.Sf_framecode A35T_vnd_NK2 _Entity.Entry_ID 4368 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'A35T vnd/NK2 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 ; GSHMSDGLPNKKRKRRVLFT KAQTYELERRFRQQRYLSAP EREHLTSLIRLTPTQVKIWF QNHRYKTKRAQNEKGYEGHP ; _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9723.7 _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 4141 . "vnd/NK-2 homeodomain" . . . . . 95.00 77 98.68 98.68 1.30e-46 . . . . 4368 1 2 no PDB 1NK2 . "VndNK-2 HomeodomainDNA COMPLEX, NMR, 20 STRUCTURES" . . . . . 95.00 77 98.68 98.68 1.30e-46 . . . . 4368 1 3 no PDB 1NK3 . "VndNK-2 HomeodomainDNA COMPLEX, NMR, MINIMIZED AVERAGE Structure" . . . . . 95.00 77 98.68 98.68 1.30e-46 . . . . 4368 1 4 no PDB 1QRY . "Homeobox Protein Vnd (Ventral Nervous System Defective Protein)" . . . . . 100.00 80 100.00 100.00 8.82e-51 . . . . 4368 1 5 no PDB 1VND . "VndNK-2 Protein (Homeodomain), Nmr" . . . . . 95.00 77 98.68 98.68 1.30e-46 . . . . 4368 1 6 no EMBL CAA21410 . "EG:118B3.1 [Drosophila melanogaster]" . . . . . 95.00 723 97.37 98.68 1.82e-39 . . . . 4368 1 7 no EMBL CAA60619 . "VND (ventral nervous system defective) [Drosophila melanogaster]" . . . . . 95.00 722 98.68 98.68 2.82e-44 . . . . 4368 1 8 no GB AAA28617 . "regulatory DNA binding protein, partial [Drosophila melanogaster]" . . . . . 95.00 158 98.68 98.68 6.62e-47 . . . . 4368 1 9 no GB AAB34960 . "homeobox gene [Drosophila sp.]" . . . . . 95.00 723 98.68 98.68 3.91e-40 . . . . 4368 1 10 no GB AAF45521 . "ventral nervous system defective, isoform A [Drosophila melanogaster]" . . . . . 95.00 723 98.68 98.68 2.44e-44 . . . . 4368 1 11 no GB ABI30961 . "ventral nervous system defective, isoform B [Drosophila melanogaster]" . . . . . 95.00 577 98.68 98.68 3.87e-41 . . . . 4368 1 12 no GB ADJ13174 . "GA19408, partial [Drosophila affinis]" . . . . . 60.00 169 97.92 97.92 5.95e-23 . . . . 4368 1 13 no REF NP_001036253 . "ventral nervous system defective, isoform B [Drosophila melanogaster]" . . . . . 95.00 577 98.68 98.68 3.87e-41 . . . . 4368 1 14 no REF NP_476786 . "ventral nervous system defective, isoform A [Drosophila melanogaster]" . . . . . 95.00 723 98.68 98.68 2.44e-44 . . . . 4368 1 15 no REF XP_001354499 . "vnd [Drosophila pseudoobscura pseudoobscura]" . . . . . 91.25 740 97.26 97.26 3.46e-38 . . . . 4368 1 16 no REF XP_001966310 . "GF22099 [Drosophila ananassae]" . . . . . 91.25 751 97.26 98.63 1.32e-40 . . . . 4368 1 17 no REF XP_001982405 . "GG12796 [Drosophila erecta]" . . . . . 95.00 735 98.68 98.68 4.67e-44 . . . . 4368 1 18 no SP P22808 . "RecName: Full=Homeobox protein vnd; AltName: Full=Homeobox protein NK-2; AltName: Full=Protein ventral nervous system defective" . . . . . 95.00 723 98.68 98.68 2.44e-44 . . . . 4368 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'A35T vnd/NK2' abbreviation 4368 1 'A35T vnd/NK2 homeodomain' common 4368 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 . GLY . 4368 1 2 . SER . 4368 1 3 . HIS . 4368 1 4 . MET . 4368 1 5 . SER . 4368 1 6 . ASP . 4368 1 7 . GLY . 4368 1 8 . LEU . 4368 1 9 . PRO . 4368 1 10 . ASN . 4368 1 11 . LYS . 4368 1 12 . LYS . 4368 1 13 . ARG . 4368 1 14 . LYS . 4368 1 15 . ARG . 4368 1 16 . ARG . 4368 1 17 . VAL . 4368 1 18 . LEU . 4368 1 19 . PHE . 4368 1 20 . THR . 4368 1 21 . LYS . 4368 1 22 . ALA . 4368 1 23 . GLN . 4368 1 24 . THR . 4368 1 25 . TYR . 4368 1 26 . GLU . 4368 1 27 . LEU . 4368 1 28 . GLU . 4368 1 29 . ARG . 4368 1 30 . ARG . 4368 1 31 . PHE . 4368 1 32 . ARG . 4368 1 33 . GLN . 4368 1 34 . GLN . 4368 1 35 . ARG . 4368 1 36 . TYR . 4368 1 37 . LEU . 4368 1 38 . SER . 4368 1 39 . ALA . 4368 1 40 . PRO . 4368 1 41 . GLU . 4368 1 42 . ARG . 4368 1 43 . GLU . 4368 1 44 . HIS . 4368 1 45 . LEU . 4368 1 46 . THR . 4368 1 47 . SER . 4368 1 48 . LEU . 4368 1 49 . ILE . 4368 1 50 . ARG . 4368 1 51 . LEU . 4368 1 52 . THR . 4368 1 53 . PRO . 4368 1 54 . THR . 4368 1 55 . GLN . 4368 1 56 . VAL . 4368 1 57 . LYS . 4368 1 58 . ILE . 4368 1 59 . TRP . 4368 1 60 . PHE . 4368 1 61 . GLN . 4368 1 62 . ASN . 4368 1 63 . HIS . 4368 1 64 . ARG . 4368 1 65 . TYR . 4368 1 66 . LYS . 4368 1 67 . THR . 4368 1 68 . LYS . 4368 1 69 . ARG . 4368 1 70 . ALA . 4368 1 71 . GLN . 4368 1 72 . ASN . 4368 1 73 . GLU . 4368 1 74 . LYS . 4368 1 75 . GLY . 4368 1 76 . TYR . 4368 1 77 . GLU . 4368 1 78 . GLY . 4368 1 79 . HIS . 4368 1 80 . PRO . 4368 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 . GLY 1 1 4368 1 . SER 2 2 4368 1 . HIS 3 3 4368 1 . MET 4 4 4368 1 . SER 5 5 4368 1 . ASP 6 6 4368 1 . GLY 7 7 4368 1 . LEU 8 8 4368 1 . PRO 9 9 4368 1 . ASN 10 10 4368 1 . LYS 11 11 4368 1 . LYS 12 12 4368 1 . ARG 13 13 4368 1 . LYS 14 14 4368 1 . ARG 15 15 4368 1 . ARG 16 16 4368 1 . VAL 17 17 4368 1 . LEU 18 18 4368 1 . PHE 19 19 4368 1 . THR 20 20 4368 1 . LYS 21 21 4368 1 . ALA 22 22 4368 1 . GLN 23 23 4368 1 . THR 24 24 4368 1 . TYR 25 25 4368 1 . GLU 26 26 4368 1 . LEU 27 27 4368 1 . GLU 28 28 4368 1 . ARG 29 29 4368 1 . ARG 30 30 4368 1 . PHE 31 31 4368 1 . ARG 32 32 4368 1 . GLN 33 33 4368 1 . GLN 34 34 4368 1 . ARG 35 35 4368 1 . TYR 36 36 4368 1 . LEU 37 37 4368 1 . SER 38 38 4368 1 . ALA 39 39 4368 1 . PRO 40 40 4368 1 . GLU 41 41 4368 1 . ARG 42 42 4368 1 . GLU 43 43 4368 1 . HIS 44 44 4368 1 . LEU 45 45 4368 1 . THR 46 46 4368 1 . SER 47 47 4368 1 . LEU 48 48 4368 1 . ILE 49 49 4368 1 . ARG 50 50 4368 1 . LEU 51 51 4368 1 . THR 52 52 4368 1 . PRO 53 53 4368 1 . THR 54 54 4368 1 . GLN 55 55 4368 1 . VAL 56 56 4368 1 . LYS 57 57 4368 1 . ILE 58 58 4368 1 . TRP 59 59 4368 1 . PHE 60 60 4368 1 . GLN 61 61 4368 1 . ASN 62 62 4368 1 . HIS 63 63 4368 1 . ARG 64 64 4368 1 . TYR 65 65 4368 1 . LYS 66 66 4368 1 . THR 67 67 4368 1 . LYS 68 68 4368 1 . ARG 69 69 4368 1 . ALA 70 70 4368 1 . GLN 71 71 4368 1 . ASN 72 72 4368 1 . GLU 73 73 4368 1 . LYS 74 74 4368 1 . GLY 75 75 4368 1 . TYR 76 76 4368 1 . GLU 77 77 4368 1 . GLY 78 78 4368 1 . HIS 79 79 4368 1 . PRO 80 80 4368 1 stop_ save_ save_strand_1 _Entity.Sf_category entity _Entity.Sf_framecode strand_1 _Entity.Entry_ID 4368 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'strand 1' _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 ACAGCCACTTGACACA _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 . _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 'strand 1' common 4368 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 . DA . 4368 2 2 . DC . 4368 2 3 . DA . 4368 2 4 . DG . 4368 2 5 . DC . 4368 2 6 . DC . 4368 2 7 . DA . 4368 2 8 . DC . 4368 2 9 . DT . 4368 2 10 . DT . 4368 2 11 . DG . 4368 2 12 . DA . 4368 2 13 . DC . 4368 2 14 . DA . 4368 2 15 . DC . 4368 2 16 . DA . 4368 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 . DA 1 1 4368 2 . DC 2 2 4368 2 . DA 3 3 4368 2 . DG 4 4 4368 2 . DC 5 5 4368 2 . DC 6 6 4368 2 . DA 7 7 4368 2 . DC 8 8 4368 2 . DT 9 9 4368 2 . DT 10 10 4368 2 . DG 11 11 4368 2 . DA 12 12 4368 2 . DC 13 13 4368 2 . DA 14 14 4368 2 . DC 15 15 4368 2 . DA 16 16 4368 2 stop_ save_ save_strand_2 _Entity.Sf_category entity _Entity.Sf_framecode strand_2 _Entity.Entry_ID 4368 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'strand 2' _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 . _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 'strand 2' common 4368 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 . DT . 4368 3 2 . DG . 4368 3 3 . DT . 4368 3 4 . DG . 4368 3 5 . DT . 4368 3 6 . DC . 4368 3 7 . DA . 4368 3 8 . DA . 4368 3 9 . DG . 4368 3 10 . DT . 4368 3 11 . DG . 4368 3 12 . DG . 4368 3 13 . DC . 4368 3 14 . DT . 4368 3 15 . DG . 4368 3 16 . DT . 4368 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 . DT 1 1 4368 3 . DG 2 2 4368 3 . DT 3 3 4368 3 . DG 4 4 4368 3 . DT 5 5 4368 3 . DC 6 6 4368 3 . DA 7 7 4368 3 . DA 8 8 4368 3 . DG 9 9 4368 3 . DT 10 10 4368 3 . DG 11 11 4368 3 . DG 12 12 4368 3 . DC 13 13 4368 3 . DT 14 14 4368 3 . DG 15 15 4368 3 . DT 16 16 4368 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 4368 _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 $A35T_vnd_NK2 . 7215 . . drosophila 'fruit fly' . . Eukaryota Metazoa drosophila . . . . . . . . . . . . . . . . . . . . . . 4368 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 4368 _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 $A35T_vnd_NK2 . 'recombinant technology' 'Escherichia Coli' 'E. Coli' . . Escherichia Coli BL21(DE3)plysS . . . . . . . . . . . . plasmid . . pET-15b . . . 'The host-vector system used was very efficient.' . . 4368 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-A35T _Sample.Sf_category sample _Sample.Sf_framecode 15N-A35T _Sample.Entry_ID 4368 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details pH6.8 _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 'A35T vnd/NK2 homeodomain' [U-15N] . . 1 $A35T_vnd_NK2 . . 0.7 . . mM . . . . 4368 1 2 H2O . . . . . . . 90 . . % . . . . 4368 1 3 D2O . . . . . . . 10 . . % . . . . 4368 1 stop_ save_ save_15N_13C-A35T_H2O _Sample.Sf_category sample _Sample.Sf_framecode 15N_13C-A35T_H2O _Sample.Entry_ID 4368 _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 'A35T vnd/NK2 homeodomain' '[U-15N; U-13C]' . . 1 $A35T_vnd_NK2 . . 0.7 . . mM . . . . 4368 2 2 'strand 1' . . . 2 $strand_1 . . 0.7 . . mM . . . . 4368 2 3 'strand 2' . . . 3 $strand_2 . . 0.7 . . mM . . . . 4368 2 stop_ save_ save_15N_13C-A35T_D2O _Sample.Sf_category sample _Sample.Sf_framecode 15N_13C-A35T_D2O _Sample.Entry_ID 4368 _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 'A35T vnd/NK2 homeodomain' '[U-15N; U-13C]' . . 1 $A35T_vnd_NK2 . . 0.7 . . mM . . . . 4368 3 2 'strand 1' . . . 2 $strand_1 . . 0.7 . . mM . . . . 4368 3 3 'strand 2' . . . 3 $strand_2 . . 0.7 . . mM . . . . 4368 3 stop_ save_ ####################### # Sample conditions # ####################### save_A35T_DNA_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode A35T_DNA_conditions _Sample_condition_list.Entry_ID 4368 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The pH was measured at room temperature.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.3 n/a 4368 1 temperature 308 2 K 4368 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 4368 _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 4368 _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 . . . 4368 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 4368 _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 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 2 '2D 1H-15N HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 3 '3D CBCANH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 4 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 5 '3D HBHA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 6 '3D 1H-13C-1H HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 7 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 8 '3D HNHB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 9 '3D 1H-15N-1H NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 10 '4D 1H-13C-15N-1H HMQC-NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 1 11 '4D 1H-13C-13C-1H HMQC-NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4368 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 4368 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-15N 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 1H-15N-1H 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '4D 1H-13C-15N-1H HMQC-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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4368 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '4D 1H-13C-13C-1H HMQC-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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4368 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4368 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_a35t_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode a35t_shifts _Assigned_chem_shift_list.Entry_ID 4368 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $A35T_DNA_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $15N-A35T . 4368 1 . . 2 $15N_13C-A35T_H2O . 4368 1 . . 3 $15N_13C-A35T_D2O . 4368 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 4.45 0.03 . 1 . . . . . . . . 4368 1 2 . 1 1 2 2 SER HB2 H 1 3.81 0.03 . 1 . . . . . . . . 4368 1 3 . 1 1 2 2 SER HB3 H 1 3.81 0.03 . 1 . . . . . . . . 4368 1 4 . 1 1 2 2 SER H H 1 8.39 0.03 . 1 . . . . . . . . 4368 1 5 . 1 1 2 2 SER CA C 13 58.50 0.50 . 1 . . . . . . . . 4368 1 6 . 1 1 2 2 SER CB C 13 64.20 0.50 . 1 . . . . . . . . 4368 1 7 . 1 1 2 2 SER N N 15 117.50 0.25 . 1 . . . . . . . . 4368 1 8 . 1 1 3 3 HIS HA H 1 4.18 0.03 . 1 . . . . . . . . 4368 1 9 . 1 1 3 3 HIS HB2 H 1 3.20 0.03 . 1 . . . . . . . . 4368 1 10 . 1 1 3 3 HIS HB3 H 1 3.20 0.03 . 1 . . . . . . . . 4368 1 11 . 1 1 3 3 HIS H H 1 8.69 0.03 . 1 . . . . . . . . 4368 1 12 . 1 1 3 3 HIS CA C 13 56.10 0.50 . 1 . . . . . . . . 4368 1 13 . 1 1 3 3 HIS CB C 13 29.70 0.50 . 1 . . . . . . . . 4368 1 14 . 1 1 3 3 HIS N N 15 121.80 0.25 . 1 . . . . . . . . 4368 1 15 . 1 1 4 4 MET HA H 1 4.48 0.03 . 1 . . . . . . . . 4368 1 16 . 1 1 4 4 MET HB2 H 1 2.06 0.03 . 1 . . . . . . . . 4368 1 17 . 1 1 4 4 MET HB3 H 1 2.06 0.03 . 1 . . . . . . . . 4368 1 18 . 1 1 4 4 MET HG2 H 1 2.52 0.03 . 2 . . . . . . . . 4368 1 19 . 1 1 4 4 MET HG3 H 1 2.44 0.03 . 2 . . . . . . . . 4368 1 20 . 1 1 4 4 MET H H 1 8.44 0.03 . 1 . . . . . . . . 4368 1 21 . 1 1 4 4 MET CA C 13 56.10 0.50 . 1 . . . . . . . . 4368 1 22 . 1 1 4 4 MET CB C 13 33.10 0.50 . 1 . . . . . . . . 4368 1 23 . 1 1 4 4 MET CG C 13 32.50 0.50 . 1 . . . . . . . . 4368 1 24 . 1 1 4 4 MET N N 15 122.70 0.25 . 1 . . . . . . . . 4368 1 25 . 1 1 5 5 SER HA H 1 4.46 0.03 . 1 . . . . . . . . 4368 1 26 . 1 1 5 5 SER HB2 H 1 3.88 0.03 . 1 . . . . . . . . 4368 1 27 . 1 1 5 5 SER HB3 H 1 3.88 0.03 . 1 . . . . . . . . 4368 1 28 . 1 1 5 5 SER H H 1 8.39 0.03 . 1 . . . . . . . . 4368 1 29 . 1 1 5 5 SER CA C 13 58.60 0.50 . 1 . . . . . . . . 4368 1 30 . 1 1 5 5 SER CB C 13 64.10 0.50 . 1 . . . . . . . . 4368 1 31 . 1 1 5 5 SER N N 15 117.50 0.25 . 1 . . . . . . . . 4368 1 32 . 1 1 6 6 ASP HA H 1 4.65 0.03 . 1 . . . . . . . . 4368 1 33 . 1 1 6 6 ASP HB2 H 1 2.67 0.03 . 1 . . . . . . . . 4368 1 34 . 1 1 6 6 ASP HB3 H 1 2.67 0.03 . 1 . . . . . . . . 4368 1 35 . 1 1 6 6 ASP H H 1 8.30 0.03 . 1 . . . . . . . . 4368 1 36 . 1 1 6 6 ASP CA C 13 54.70 0.50 . 1 . . . . . . . . 4368 1 37 . 1 1 6 6 ASP CB C 13 41.30 0.50 . 1 . . . . . . . . 4368 1 38 . 1 1 6 6 ASP N N 15 123.00 0.25 . 1 . . . . . . . . 4368 1 39 . 1 1 7 7 GLY HA2 H 1 3.92 0.03 . 1 . . . . . . . . 4368 1 40 . 1 1 7 7 GLY HA3 H 1 3.92 0.03 . 1 . . . . . . . . 4368 1 41 . 1 1 7 7 GLY H H 1 8.25 0.03 . 1 . . . . . . . . 4368 1 42 . 1 1 7 7 GLY CA C 13 45.40 0.50 . 1 . . . . . . . . 4368 1 43 . 1 1 7 7 GLY N N 15 109.20 0.25 . 1 . . . . . . . . 4368 1 44 . 1 1 8 8 LEU HA H 1 4.62 0.03 . 1 . . . . . . . . 4368 1 45 . 1 1 8 8 LEU HB2 H 1 1.62 0.03 . 2 . . . . . . . . 4368 1 46 . 1 1 8 8 LEU HB3 H 1 1.54 0.03 . 2 . . . . . . . . 4368 1 47 . 1 1 8 8 LEU HD11 H 1 0.92 0.03 . 2 . . . . . . . . 4368 1 48 . 1 1 8 8 LEU HD12 H 1 0.92 0.03 . 2 . . . . . . . . 4368 1 49 . 1 1 8 8 LEU HD13 H 1 0.92 0.03 . 2 . . . . . . . . 4368 1 50 . 1 1 8 8 LEU HD21 H 1 0.89 0.03 . 2 . . . . . . . . 4368 1 51 . 1 1 8 8 LEU HD22 H 1 0.89 0.03 . 2 . . . . . . . . 4368 1 52 . 1 1 8 8 LEU HD23 H 1 0.89 0.03 . 2 . . . . . . . . 4368 1 53 . 1 1 8 8 LEU HG H 1 1.62 0.03 . 1 . . . . . . . . 4368 1 54 . 1 1 8 8 LEU H H 1 8.01 0.03 . 1 . . . . . . . . 4368 1 55 . 1 1 8 8 LEU CA C 13 53.20 0.50 . 1 . . . . . . . . 4368 1 56 . 1 1 8 8 LEU CB C 13 41.80 0.50 . 1 . . . . . . . . 4368 1 57 . 1 1 8 8 LEU CD1 C 13 25.20 0.50 . 2 . . . . . . . . 4368 1 58 . 1 1 8 8 LEU CD2 C 13 23.40 0.50 . 2 . . . . . . . . 4368 1 59 . 1 1 8 8 LEU CG C 13 27.10 0.50 . 1 . . . . . . . . 4368 1 60 . 1 1 8 8 LEU N N 15 123.40 0.25 . 1 . . . . . . . . 4368 1 61 . 1 1 9 9 PRO HA H 1 4.43 0.03 . 1 . . . . . . . . 4368 1 62 . 1 1 9 9 PRO HB2 H 1 2.27 0.03 . 2 . . . . . . . . 4368 1 63 . 1 1 9 9 PRO HB3 H 1 1.90 0.03 . 2 . . . . . . . . 4368 1 64 . 1 1 9 9 PRO HD2 H 1 3.83 0.03 . 2 . . . . . . . . 4368 1 65 . 1 1 9 9 PRO HD3 H 1 3.67 0.03 . 2 . . . . . . . . 4368 1 66 . 1 1 9 9 PRO HG2 H 1 2.04 0.03 . 1 . . . . . . . . 4368 1 67 . 1 1 9 9 PRO HG3 H 1 2.04 0.03 . 1 . . . . . . . . 4368 1 68 . 1 1 9 9 PRO CA C 13 63.50 0.50 . 1 . . . . . . . . 4368 1 69 . 1 1 9 9 PRO CB C 13 32.10 0.50 . 1 . . . . . . . . 4368 1 70 . 1 1 9 9 PRO CG C 13 27.40 0.50 . 1 . . . . . . . . 4368 1 71 . 1 1 9 9 PRO CD C 13 50.50 0.50 . 1 . . . . . . . . 4368 1 72 . 1 1 10 10 ASN HA H 1 4.65 0.03 . 1 . . . . . . . . 4368 1 73 . 1 1 10 10 ASN HB2 H 1 2.78 0.03 . 1 . . . . . . . . 4368 1 74 . 1 1 10 10 ASN HB3 H 1 2.78 0.03 . 1 . . . . . . . . 4368 1 75 . 1 1 10 10 ASN H H 1 8.37 0.03 . 1 . . . . . . . . 4368 1 76 . 1 1 10 10 ASN CA C 13 53.30 0.50 . 1 . . . . . . . . 4368 1 77 . 1 1 10 10 ASN CB C 13 39.00 0.50 . 1 . . . . . . . . 4368 1 78 . 1 1 10 10 ASN N N 15 119.20 0.25 . 1 . . . . . . . . 4368 1 79 . 1 1 11 11 LYS HA H 1 4.31 0.03 . 1 . . . . . . . . 4368 1 80 . 1 1 11 11 LYS HB2 H 1 1.78 0.03 . 1 . . . . . . . . 4368 1 81 . 1 1 11 11 LYS HB3 H 1 1.78 0.03 . 1 . . . . . . . . 4368 1 82 . 1 1 11 11 LYS HD2 H 1 1.85 0.03 . 1 . . . . . . . . 4368 1 83 . 1 1 11 11 LYS HD3 H 1 1.85 0.03 . 1 . . . . . . . . 4368 1 84 . 1 1 11 11 LYS HE2 H 1 3.03 0.03 . 2 . . . . . . . . 4368 1 85 . 1 1 11 11 LYS HE3 H 1 2.95 0.03 . 2 . . . . . . . . 4368 1 86 . 1 1 11 11 LYS HG2 H 1 1.54 0.03 . 2 . . . . . . . . 4368 1 87 . 1 1 11 11 LYS HG3 H 1 1.45 0.03 . 2 . . . . . . . . 4368 1 88 . 1 1 11 11 LYS H H 1 8.17 0.03 . 1 . . . . . . . . 4368 1 89 . 1 1 11 11 LYS CA C 13 56.30 0.50 . 1 . . . . . . . . 4368 1 90 . 1 1 11 11 LYS CB C 13 33.30 0.50 . 1 . . . . . . . . 4368 1 91 . 1 1 11 11 LYS CG C 13 24.70 0.50 . 1 . . . . . . . . 4368 1 92 . 1 1 11 11 LYS CD C 13 33.40 0.50 . 1 . . . . . . . . 4368 1 93 . 1 1 11 11 LYS CE C 13 42.20 0.50 . 1 . . . . . . . . 4368 1 94 . 1 1 11 11 LYS N N 15 122.50 0.25 . 1 . . . . . . . . 4368 1 95 . 1 1 12 12 LYS HA H 1 4.31 0.03 . 1 . . . . . . . . 4368 1 96 . 1 1 12 12 LYS HB2 H 1 1.78 0.03 . 1 . . . . . . . . 4368 1 97 . 1 1 12 12 LYS HB3 H 1 1.78 0.03 . 1 . . . . . . . . 4368 1 98 . 1 1 12 12 LYS HD2 H 1 2.25 0.03 . 1 . . . . . . . . 4368 1 99 . 1 1 12 12 LYS HD3 H 1 2.25 0.03 . 1 . . . . . . . . 4368 1 100 . 1 1 12 12 LYS HE2 H 1 3.72 0.03 . 2 . . . . . . . . 4368 1 101 . 1 1 12 12 LYS HE3 H 1 3.51 0.03 . 2 . . . . . . . . 4368 1 102 . 1 1 12 12 LYS HG2 H 1 1.48 0.03 . 1 . . . . . . . . 4368 1 103 . 1 1 12 12 LYS HG3 H 1 1.48 0.03 . 1 . . . . . . . . 4368 1 104 . 1 1 12 12 LYS H H 1 8.33 0.03 . 1 . . . . . . . . 4368 1 105 . 1 1 12 12 LYS CA C 13 56.20 0.50 . 1 . . . . . . . . 4368 1 106 . 1 1 12 12 LYS CB C 13 33.30 0.50 . 1 . . . . . . . . 4368 1 107 . 1 1 12 12 LYS CG C 13 24.70 0.50 . 1 . . . . . . . . 4368 1 108 . 1 1 12 12 LYS N N 15 123.90 0.25 . 1 . . . . . . . . 4368 1 109 . 1 1 13 13 ARG HA H 1 4.39 0.03 . 1 . . . . . . . . 4368 1 110 . 1 1 13 13 ARG HB2 H 1 1.87 0.03 . 2 . . . . . . . . 4368 1 111 . 1 1 13 13 ARG HB3 H 1 1.74 0.03 . 2 . . . . . . . . 4368 1 112 . 1 1 13 13 ARG HD2 H 1 3.22 0.03 . 1 . . . . . . . . 4368 1 113 . 1 1 13 13 ARG HD3 H 1 3.22 0.03 . 1 . . . . . . . . 4368 1 114 . 1 1 13 13 ARG HG2 H 1 1.69 0.03 . 1 . . . . . . . . 4368 1 115 . 1 1 13 13 ARG HG3 H 1 1.69 0.03 . 1 . . . . . . . . 4368 1 116 . 1 1 13 13 ARG H H 1 8.42 0.03 . 1 . . . . . . . . 4368 1 117 . 1 1 13 13 ARG CA C 13 56.10 0.50 . 1 . . . . . . . . 4368 1 118 . 1 1 13 13 ARG CB C 13 31.50 0.50 . 1 . . . . . . . . 4368 1 119 . 1 1 13 13 ARG CG C 13 27.20 0.50 . 1 . . . . . . . . 4368 1 120 . 1 1 13 13 ARG N N 15 124.20 0.25 . 1 . . . . . . . . 4368 1 121 . 1 1 14 14 LYS HA H 1 4.29 0.03 . 1 . . . . . . . . 4368 1 122 . 1 1 14 14 LYS HB2 H 1 1.78 0.03 . 1 . . . . . . . . 4368 1 123 . 1 1 14 14 LYS HB3 H 1 1.78 0.03 . 1 . . . . . . . . 4368 1 124 . 1 1 14 14 LYS HD2 H 1 1.80 0.03 . 1 . . . . . . . . 4368 1 125 . 1 1 14 14 LYS HD3 H 1 1.80 0.03 . 1 . . . . . . . . 4368 1 126 . 1 1 14 14 LYS HE2 H 1 4.16 0.03 . 1 . . . . . . . . 4368 1 127 . 1 1 14 14 LYS HE3 H 1 4.16 0.03 . 1 . . . . . . . . 4368 1 128 . 1 1 14 14 LYS HG2 H 1 1.48 0.03 . 1 . . . . . . . . 4368 1 129 . 1 1 14 14 LYS HG3 H 1 1.48 0.03 . 1 . . . . . . . . 4368 1 130 . 1 1 14 14 LYS H H 1 8.57 0.03 . 1 . . . . . . . . 4368 1 131 . 1 1 14 14 LYS CA C 13 56.10 0.50 . 1 . . . . . . . . 4368 1 132 . 1 1 14 14 LYS CB C 13 33.70 0.50 . 1 . . . . . . . . 4368 1 133 . 1 1 14 14 LYS CG C 13 24.70 0.50 . 1 . . . . . . . . 4368 1 134 . 1 1 14 14 LYS N N 15 125.10 0.25 . 1 . . . . . . . . 4368 1 135 . 1 1 15 15 ARG HA H 1 4.30 0.03 . 1 . . . . . . . . 4368 1 136 . 1 1 15 15 ARG HB2 H 1 1.77 0.03 . 1 . . . . . . . . 4368 1 137 . 1 1 15 15 ARG HB3 H 1 1.77 0.03 . 1 . . . . . . . . 4368 1 138 . 1 1 15 15 ARG HD2 H 1 3.22 0.03 . 1 . . . . . . . . 4368 1 139 . 1 1 15 15 ARG HD3 H 1 3.22 0.03 . 1 . . . . . . . . 4368 1 140 . 1 1 15 15 ARG H H 1 8.26 0.03 . 1 . . . . . . . . 4368 1 141 . 1 1 15 15 ARG CA C 13 56.10 0.50 . 1 . . . . . . . . 4368 1 142 . 1 1 15 15 ARG CB C 13 31.30 0.50 . 1 . . . . . . . . 4368 1 143 . 1 1 15 15 ARG CD C 13 43.40 0.50 . 1 . . . . . . . . 4368 1 144 . 1 1 15 15 ARG N N 15 122.70 0.25 . 1 . . . . . . . . 4368 1 145 . 1 1 16 16 ARG HA H 1 4.40 0.03 . 1 . . . . . . . . 4368 1 146 . 1 1 16 16 ARG HB2 H 1 2.00 0.03 . 2 . . . . . . . . 4368 1 147 . 1 1 16 16 ARG HB3 H 1 1.77 0.03 . 2 . . . . . . . . 4368 1 148 . 1 1 16 16 ARG HD2 H 1 3.22 0.03 . 2 . . . . . . . . 4368 1 149 . 1 1 16 16 ARG HD3 H 1 3.02 0.03 . 2 . . . . . . . . 4368 1 150 . 1 1 16 16 ARG HG2 H 1 1.75 0.03 . 2 . . . . . . . . 4368 1 151 . 1 1 16 16 ARG HG3 H 1 1.64 0.03 . 2 . . . . . . . . 4368 1 152 . 1 1 16 16 ARG H H 1 8.42 0.03 . 1 . . . . . . . . 4368 1 153 . 1 1 16 16 ARG CA C 13 56.10 0.50 . 1 . . . . . . . . 4368 1 154 . 1 1 16 16 ARG CB C 13 31.50 0.50 . 1 . . . . . . . . 4368 1 155 . 1 1 16 16 ARG CD C 13 43.40 0.50 . 1 . . . . . . . . 4368 1 156 . 1 1 16 16 ARG CG C 13 27.00 0.50 . 1 . . . . . . . . 4368 1 157 . 1 1 16 16 ARG N N 15 125.60 0.25 . 1 . . . . . . . . 4368 1 158 . 1 1 17 17 VAL HA H 1 4.11 0.03 . 1 . . . . . . . . 4368 1 159 . 1 1 17 17 VAL HB H 1 2.01 0.03 . 1 . . . . . . . . 4368 1 160 . 1 1 17 17 VAL HG11 H 1 0.95 0.03 . 1 . . . . . . . . 4368 1 161 . 1 1 17 17 VAL HG12 H 1 0.95 0.03 . 1 . . . . . . . . 4368 1 162 . 1 1 17 17 VAL HG13 H 1 0.95 0.03 . 1 . . . . . . . . 4368 1 163 . 1 1 17 17 VAL HG21 H 1 0.95 0.03 . 1 . . . . . . . . 4368 1 164 . 1 1 17 17 VAL HG22 H 1 0.95 0.03 . 1 . . . . . . . . 4368 1 165 . 1 1 17 17 VAL HG23 H 1 0.95 0.03 . 1 . . . . . . . . 4368 1 166 . 1 1 17 17 VAL H H 1 8.47 0.03 . 1 . . . . . . . . 4368 1 167 . 1 1 17 17 VAL CA C 13 61.70 0.50 . 1 . . . . . . . . 4368 1 168 . 1 1 17 17 VAL CB C 13 33.80 0.50 . 1 . . . . . . . . 4368 1 169 . 1 1 17 17 VAL CG1 C 13 21.20 0.50 . 1 . . . . . . . . 4368 1 170 . 1 1 17 17 VAL CG2 C 13 21.20 0.50 . 1 . . . . . . . . 4368 1 171 . 1 1 17 17 VAL N N 15 128.90 0.25 . 1 . . . . . . . . 4368 1 172 . 1 1 18 18 LEU HA H 1 4.24 0.03 . 1 . . . . . . . . 4368 1 173 . 1 1 18 18 LEU HB2 H 1 1.54 0.03 . 2 . . . . . . . . 4368 1 174 . 1 1 18 18 LEU HB3 H 1 1.45 0.03 . 2 . . . . . . . . 4368 1 175 . 1 1 18 18 LEU HD11 H 1 0.82 0.03 . 2 . . . . . . . . 4368 1 176 . 1 1 18 18 LEU HD12 H 1 0.82 0.03 . 2 . . . . . . . . 4368 1 177 . 1 1 18 18 LEU HD13 H 1 0.82 0.03 . 2 . . . . . . . . 4368 1 178 . 1 1 18 18 LEU HD21 H 1 0.69 0.03 . 2 . . . . . . . . 4368 1 179 . 1 1 18 18 LEU HD22 H 1 0.69 0.03 . 2 . . . . . . . . 4368 1 180 . 1 1 18 18 LEU HD23 H 1 0.69 0.03 . 2 . . . . . . . . 4368 1 181 . 1 1 18 18 LEU HG H 1 1.48 0.03 . 1 . . . . . . . . 4368 1 182 . 1 1 18 18 LEU H H 1 7.98 0.03 . 1 . . . . . . . . 4368 1 183 . 1 1 18 18 LEU CA C 13 53.90 0.50 . 1 . . . . . . . . 4368 1 184 . 1 1 18 18 LEU CB C 13 43.40 0.50 . 1 . . . . . . . . 4368 1 185 . 1 1 18 18 LEU CD1 C 13 25.50 0.50 . 2 . . . . . . . . 4368 1 186 . 1 1 18 18 LEU CD2 C 13 23.00 0.50 . 2 . . . . . . . . 4368 1 187 . 1 1 18 18 LEU CG C 13 27.40 0.50 . 1 . . . . . . . . 4368 1 188 . 1 1 18 18 LEU N N 15 125.60 0.25 . 1 . . . . . . . . 4368 1 189 . 1 1 19 19 PHE HA H 1 5.17 0.03 . 1 . . . . . . . . 4368 1 190 . 1 1 19 19 PHE HB2 H 1 3.36 0.03 . 2 . . . . . . . . 4368 1 191 . 1 1 19 19 PHE HB3 H 1 3.05 0.03 . 2 . . . . . . . . 4368 1 192 . 1 1 19 19 PHE HD1 H 1 7.11 0.03 . 3 . . . . . . . . 4368 1 193 . 1 1 19 19 PHE HE1 H 1 7.47 0.03 . 3 . . . . . . . . 4368 1 194 . 1 1 19 19 PHE HZ H 1 7.56 0.03 . 1 . . . . . . . . 4368 1 195 . 1 1 19 19 PHE H H 1 9.36 0.03 . 1 . . . . . . . . 4368 1 196 . 1 1 19 19 PHE CA C 13 53.90 0.50 . 1 . . . . . . . . 4368 1 197 . 1 1 19 19 PHE CB C 13 37.20 0.50 . 1 . . . . . . . . 4368 1 198 . 1 1 19 19 PHE CD1 C 13 89.10 0.50 . 3 . . . . . . . . 4368 1 199 . 1 1 19 19 PHE CE1 C 13 90.40 0.50 . 3 . . . . . . . . 4368 1 200 . 1 1 19 19 PHE CZ C 13 69.40 0.50 . 1 . . . . . . . . 4368 1 201 . 1 1 19 19 PHE N N 15 125.60 0.25 . 1 . . . . . . . . 4368 1 202 . 1 1 20 20 THR HA H 1 4.41 0.03 . 1 . . . . . . . . 4368 1 203 . 1 1 20 20 THR HB H 1 4.77 0.03 . 1 . . . . . . . . 4368 1 204 . 1 1 20 20 THR HG21 H 1 1.35 0.03 . 1 . . . . . . . . 4368 1 205 . 1 1 20 20 THR HG22 H 1 1.35 0.03 . 1 . . . . . . . . 4368 1 206 . 1 1 20 20 THR HG23 H 1 1.35 0.03 . 1 . . . . . . . . 4368 1 207 . 1 1 20 20 THR H H 1 9.19 0.03 . 1 . . . . . . . . 4368 1 208 . 1 1 20 20 THR CA C 13 61.10 0.50 . 1 . . . . . . . . 4368 1 209 . 1 1 20 20 THR CB C 13 70.80 0.50 . 1 . . . . . . . . 4368 1 210 . 1 1 20 20 THR CG2 C 13 21.50 0.50 . 1 . . . . . . . . 4368 1 211 . 1 1 20 20 THR N N 15 114.60 0.25 . 1 . . . . . . . . 4368 1 212 . 1 1 21 21 LYS HA H 1 4.08 0.03 . 1 . . . . . . . . 4368 1 213 . 1 1 21 21 LYS HB2 H 1 1.81 0.03 . 2 . . . . . . . . 4368 1 214 . 1 1 21 21 LYS HB3 H 1 1.70 0.03 . 2 . . . . . . . . 4368 1 215 . 1 1 21 21 LYS HD2 H 1 1.39 0.03 . 2 . . . . . . . . 4368 1 216 . 1 1 21 21 LYS HD3 H 1 1.32 0.03 . 2 . . . . . . . . 4368 1 217 . 1 1 21 21 LYS HE2 H 1 2.90 0.03 . 1 . . . . . . . . 4368 1 218 . 1 1 21 21 LYS HE3 H 1 2.90 0.03 . 1 . . . . . . . . 4368 1 219 . 1 1 21 21 LYS HG2 H 1 1.60 0.03 . 2 . . . . . . . . 4368 1 220 . 1 1 21 21 LYS HG3 H 1 1.49 0.03 . 2 . . . . . . . . 4368 1 221 . 1 1 21 21 LYS H H 1 8.85 0.03 . 1 . . . . . . . . 4368 1 222 . 1 1 21 21 LYS CA C 13 59.50 0.50 . 1 . . . . . . . . 4368 1 223 . 1 1 21 21 LYS CB C 13 31.80 0.50 . 1 . . . . . . . . 4368 1 224 . 1 1 21 21 LYS N N 15 121.80 0.25 . 1 . . . . . . . . 4368 1 225 . 1 1 22 22 ALA HA H 1 4.16 0.03 . 1 . . . . . . . . 4368 1 226 . 1 1 22 22 ALA HB1 H 1 1.40 0.03 . 1 . . . . . . . . 4368 1 227 . 1 1 22 22 ALA HB2 H 1 1.40 0.03 . 1 . . . . . . . . 4368 1 228 . 1 1 22 22 ALA HB3 H 1 1.40 0.03 . 1 . . . . . . . . 4368 1 229 . 1 1 22 22 ALA H H 1 8.15 0.03 . 1 . . . . . . . . 4368 1 230 . 1 1 22 22 ALA CA C 13 55.10 0.50 . 1 . . . . . . . . 4368 1 231 . 1 1 22 22 ALA CB C 13 18.60 0.50 . 1 . . . . . . . . 4368 1 232 . 1 1 22 22 ALA N N 15 120.80 0.25 . 1 . . . . . . . . 4368 1 233 . 1 1 23 23 GLN HA H 1 3.73 0.03 . 1 . . . . . . . . 4368 1 234 . 1 1 23 23 GLN HB2 H 1 1.49 0.03 . 2 . . . . . . . . 4368 1 235 . 1 1 23 23 GLN HB3 H 1 1.38 0.03 . 2 . . . . . . . . 4368 1 236 . 1 1 23 23 GLN HG2 H 1 2.73 0.03 . 2 . . . . . . . . 4368 1 237 . 1 1 23 23 GLN HG3 H 1 2.64 0.03 . 2 . . . . . . . . 4368 1 238 . 1 1 23 23 GLN H H 1 7.70 0.03 . 1 . . . . . . . . 4368 1 239 . 1 1 23 23 GLN CA C 13 59.70 0.50 . 1 . . . . . . . . 4368 1 240 . 1 1 23 23 GLN CB C 13 28.10 0.50 . 1 . . . . . . . . 4368 1 241 . 1 1 23 23 GLN CG C 13 27.90 0.50 . 1 . . . . . . . . 4368 1 242 . 1 1 23 23 GLN N N 15 118.90 0.25 . 1 . . . . . . . . 4368 1 243 . 1 1 24 24 THR HA H 1 3.54 0.03 . 1 . . . . . . . . 4368 1 244 . 1 1 24 24 THR HB H 1 4.23 0.03 . 1 . . . . . . . . 4368 1 245 . 1 1 24 24 THR HG21 H 1 1.37 0.03 . 1 . . . . . . . . 4368 1 246 . 1 1 24 24 THR HG22 H 1 1.37 0.03 . 1 . . . . . . . . 4368 1 247 . 1 1 24 24 THR HG23 H 1 1.37 0.03 . 1 . . . . . . . . 4368 1 248 . 1 1 24 24 THR H H 1 8.63 0.03 . 1 . . . . . . . . 4368 1 249 . 1 1 24 24 THR CA C 13 67.20 0.50 . 1 . . . . . . . . 4368 1 250 . 1 1 24 24 THR CB C 13 68.60 0.50 . 1 . . . . . . . . 4368 1 251 . 1 1 24 24 THR CG2 C 13 23.10 0.50 . 1 . . . . . . . . 4368 1 252 . 1 1 24 24 THR N N 15 114.80 0.25 . 1 . . . . . . . . 4368 1 253 . 1 1 25 25 TYR HA H 1 4.21 0.03 . 1 . . . . . . . . 4368 1 254 . 1 1 25 25 TYR HB2 H 1 3.23 0.03 . 2 . . . . . . . . 4368 1 255 . 1 1 25 25 TYR HB3 H 1 3.02 0.03 . 2 . . . . . . . . 4368 1 256 . 1 1 25 25 TYR HD1 H 1 7.12 0.03 . 3 . . . . . . . . 4368 1 257 . 1 1 25 25 TYR HE1 H 1 6.81 0.03 . 3 . . . . . . . . 4368 1 258 . 1 1 25 25 TYR H H 1 8.56 0.03 . 1 . . . . . . . . 4368 1 259 . 1 1 25 25 TYR CA C 13 61.20 0.50 . 1 . . . . . . . . 4368 1 260 . 1 1 25 25 TYR CB C 13 38.40 0.50 . 1 . . . . . . . . 4368 1 261 . 1 1 25 25 TYR CD1 C 13 133.40 0.50 . 3 . . . . . . . . 4368 1 262 . 1 1 25 25 TYR CE1 C 13 118.20 0.50 . 3 . . . . . . . . 4368 1 263 . 1 1 25 25 TYR N N 15 121.80 0.25 . 1 . . . . . . . . 4368 1 264 . 1 1 26 26 GLU HA H 1 4.03 0.03 . 1 . . . . . . . . 4368 1 265 . 1 1 26 26 GLU HB2 H 1 1.99 0.03 . 2 . . . . . . . . 4368 1 266 . 1 1 26 26 GLU HB3 H 1 1.87 0.03 . 2 . . . . . . . . 4368 1 267 . 1 1 26 26 GLU HG2 H 1 2.48 0.03 . 2 . . . . . . . . 4368 1 268 . 1 1 26 26 GLU HG3 H 1 2.17 0.03 . 2 . . . . . . . . 4368 1 269 . 1 1 26 26 GLU H H 1 7.31 0.03 . 1 . . . . . . . . 4368 1 270 . 1 1 26 26 GLU CA C 13 58.10 0.50 . 1 . . . . . . . . 4368 1 271 . 1 1 26 26 GLU CB C 13 29.60 0.50 . 1 . . . . . . . . 4368 1 272 . 1 1 26 26 GLU CG C 13 35.00 0.50 . 1 . . . . . . . . 4368 1 273 . 1 1 26 26 GLU N N 15 118.50 0.25 . 1 . . . . . . . . 4368 1 274 . 1 1 27 27 LEU HA H 1 3.41 0.03 . 1 . . . . . . . . 4368 1 275 . 1 1 27 27 LEU HB2 H 1 0.58 0.03 . 2 . . . . . . . . 4368 1 276 . 1 1 27 27 LEU HB3 H 1 -1.23 0.03 . 2 . . . . . . . . 4368 1 277 . 1 1 27 27 LEU HD11 H 1 0.47 0.03 . 2 . . . . . . . . 4368 1 278 . 1 1 27 27 LEU HD12 H 1 0.47 0.03 . 2 . . . . . . . . 4368 1 279 . 1 1 27 27 LEU HD13 H 1 0.47 0.03 . 2 . . . . . . . . 4368 1 280 . 1 1 27 27 LEU HD21 H 1 -0.50 0.03 . 2 . . . . . . . . 4368 1 281 . 1 1 27 27 LEU HD22 H 1 -0.50 0.03 . 2 . . . . . . . . 4368 1 282 . 1 1 27 27 LEU HD23 H 1 -0.50 0.03 . 2 . . . . . . . . 4368 1 283 . 1 1 27 27 LEU HG H 1 1.08 0.03 . 1 . . . . . . . . 4368 1 284 . 1 1 27 27 LEU H H 1 7.64 0.03 . 1 . . . . . . . . 4368 1 285 . 1 1 27 27 LEU CA C 13 58.70 0.50 . 1 . . . . . . . . 4368 1 286 . 1 1 27 27 LEU CB C 13 38.40 0.50 . 1 . . . . . . . . 4368 1 287 . 1 1 27 27 LEU CD1 C 13 23.40 0.50 . 2 . . . . . . . . 4368 1 288 . 1 1 27 27 LEU CD2 C 13 23.00 0.50 . 2 . . . . . . . . 4368 1 289 . 1 1 27 27 LEU CG C 13 25.90 0.50 . 1 . . . . . . . . 4368 1 290 . 1 1 27 27 LEU N N 15 122.30 0.25 . 1 . . . . . . . . 4368 1 291 . 1 1 28 28 GLU HA H 1 3.90 0.03 . 1 . . . . . . . . 4368 1 292 . 1 1 28 28 GLU HB2 H 1 2.06 0.03 . 2 . . . . . . . . 4368 1 293 . 1 1 28 28 GLU HB3 H 1 1.98 0.03 . 2 . . . . . . . . 4368 1 294 . 1 1 28 28 GLU HG2 H 1 2.53 0.03 . 2 . . . . . . . . 4368 1 295 . 1 1 28 28 GLU HG3 H 1 2.27 0.03 . 2 . . . . . . . . 4368 1 296 . 1 1 28 28 GLU H H 1 8.45 0.03 . 1 . . . . . . . . 4368 1 297 . 1 1 28 28 GLU CA C 13 60.00 0.50 . 1 . . . . . . . . 4368 1 298 . 1 1 28 28 GLU CB C 13 29.60 0.50 . 1 . . . . . . . . 4368 1 299 . 1 1 28 28 GLU CG C 13 37.00 0.50 . 1 . . . . . . . . 4368 1 300 . 1 1 28 28 GLU N N 15 118.50 0.25 . 1 . . . . . . . . 4368 1 301 . 1 1 29 29 ARG HA H 1 3.84 0.03 . 1 . . . . . . . . 4368 1 302 . 1 1 29 29 ARG HB2 H 1 1.72 0.03 . 2 . . . . . . . . 4368 1 303 . 1 1 29 29 ARG HB3 H 1 1.64 0.03 . 2 . . . . . . . . 4368 1 304 . 1 1 29 29 ARG HD2 H 1 3.08 0.03 . 2 . . . . . . . . 4368 1 305 . 1 1 29 29 ARG HD3 H 1 2.90 0.03 . 2 . . . . . . . . 4368 1 306 . 1 1 29 29 ARG HG2 H 1 1.52 0.03 . 2 . . . . . . . . 4368 1 307 . 1 1 29 29 ARG HG3 H 1 1.44 0.03 . 2 . . . . . . . . 4368 1 308 . 1 1 29 29 ARG H H 1 8.01 0.03 . 1 . . . . . . . . 4368 1 309 . 1 1 29 29 ARG CA C 13 59.70 0.50 . 1 . . . . . . . . 4368 1 310 . 1 1 29 29 ARG CB C 13 30.20 0.50 . 1 . . . . . . . . 4368 1 311 . 1 1 29 29 ARG CD C 13 43.40 0.50 . 1 . . . . . . . . 4368 1 312 . 1 1 29 29 ARG CG C 13 27.30 0.50 . 1 . . . . . . . . 4368 1 313 . 1 1 29 29 ARG N N 15 119.90 0.25 . 1 . . . . . . . . 4368 1 314 . 1 1 30 30 ARG HA H 1 4.26 0.03 . 1 . . . . . . . . 4368 1 315 . 1 1 30 30 ARG HB2 H 1 2.26 0.03 . 2 . . . . . . . . 4368 1 316 . 1 1 30 30 ARG HB3 H 1 2.12 0.03 . 2 . . . . . . . . 4368 1 317 . 1 1 30 30 ARG HD2 H 1 3.37 0.03 . 1 . . . . . . . . 4368 1 318 . 1 1 30 30 ARG HD3 H 1 3.37 0.03 . 1 . . . . . . . . 4368 1 319 . 1 1 30 30 ARG HG2 H 1 1.89 0.03 . 2 . . . . . . . . 4368 1 320 . 1 1 30 30 ARG HG3 H 1 1.65 0.03 . 2 . . . . . . . . 4368 1 321 . 1 1 30 30 ARG H H 1 7.74 0.03 . 1 . . . . . . . . 4368 1 322 . 1 1 30 30 ARG CA C 13 57.70 0.50 . 1 . . . . . . . . 4368 1 323 . 1 1 30 30 ARG CB C 13 29.20 0.50 . 1 . . . . . . . . 4368 1 324 . 1 1 30 30 ARG CD C 13 42.20 0.50 . 1 . . . . . . . . 4368 1 325 . 1 1 30 30 ARG CG C 13 27.60 0.50 . 1 . . . . . . . . 4368 1 326 . 1 1 30 30 ARG N N 15 119.40 0.25 . 1 . . . . . . . . 4368 1 327 . 1 1 31 31 PHE HA H 1 4.78 0.03 . 1 . . . . . . . . 4368 1 328 . 1 1 31 31 PHE HB2 H 1 3.16 0.03 . 2 . . . . . . . . 4368 1 329 . 1 1 31 31 PHE HB3 H 1 3.08 0.03 . 2 . . . . . . . . 4368 1 330 . 1 1 31 31 PHE HD1 H 1 7.15 0.03 . 3 . . . . . . . . 4368 1 331 . 1 1 31 31 PHE HE1 H 1 7.34 0.03 . 3 . . . . . . . . 4368 1 332 . 1 1 31 31 PHE HZ H 1 6.90 0.03 . 1 . . . . . . . . 4368 1 333 . 1 1 31 31 PHE H H 1 8.89 0.03 . 1 . . . . . . . . 4368 1 334 . 1 1 31 31 PHE CA C 13 60.30 0.50 . 1 . . . . . . . . 4368 1 335 . 1 1 31 31 PHE CB C 13 39.70 0.50 . 1 . . . . . . . . 4368 1 336 . 1 1 31 31 PHE CD1 C 13 132.70 0.50 . 3 . . . . . . . . 4368 1 337 . 1 1 31 31 PHE CE1 C 13 89.70 0.50 . 3 . . . . . . . . 4368 1 338 . 1 1 31 31 PHE CZ C 13 87.10 0.50 . 1 . . . . . . . . 4368 1 339 . 1 1 31 31 PHE N N 15 123.70 0.25 . 1 . . . . . . . . 4368 1 340 . 1 1 32 32 ARG HA H 1 3.97 0.03 . 1 . . . . . . . . 4368 1 341 . 1 1 32 32 ARG HB2 H 1 1.91 0.03 . 1 . . . . . . . . 4368 1 342 . 1 1 32 32 ARG HB3 H 1 1.91 0.03 . 1 . . . . . . . . 4368 1 343 . 1 1 32 32 ARG HD2 H 1 3.26 0.03 . 2 . . . . . . . . 4368 1 344 . 1 1 32 32 ARG HD3 H 1 3.18 0.03 . 2 . . . . . . . . 4368 1 345 . 1 1 32 32 ARG HG2 H 1 1.98 0.03 . 2 . . . . . . . . 4368 1 346 . 1 1 32 32 ARG HG3 H 1 1.75 0.03 . 2 . . . . . . . . 4368 1 347 . 1 1 32 32 ARG H H 1 7.84 0.03 . 1 . . . . . . . . 4368 1 348 . 1 1 32 32 ARG CA C 13 58.60 0.50 . 1 . . . . . . . . 4368 1 349 . 1 1 32 32 ARG CB C 13 30.70 0.50 . 1 . . . . . . . . 4368 1 350 . 1 1 32 32 ARG CD C 13 43.40 0.50 . 1 . . . . . . . . 4368 1 351 . 1 1 32 32 ARG CG C 13 28.30 0.50 . 1 . . . . . . . . 4368 1 352 . 1 1 32 32 ARG N N 15 114.90 0.25 . 1 . . . . . . . . 4368 1 353 . 1 1 33 33 GLN HA H 1 4.32 0.03 . 1 . . . . . . . . 4368 1 354 . 1 1 33 33 GLN HB2 H 1 2.33 0.03 . 2 . . . . . . . . 4368 1 355 . 1 1 33 33 GLN HB3 H 1 2.28 0.03 . 2 . . . . . . . . 4368 1 356 . 1 1 33 33 GLN HG2 H 1 2.54 0.03 . 2 . . . . . . . . 4368 1 357 . 1 1 33 33 GLN HG3 H 1 2.39 0.03 . 2 . . . . . . . . 4368 1 358 . 1 1 33 33 GLN H H 1 7.46 0.03 . 1 . . . . . . . . 4368 1 359 . 1 1 33 33 GLN CA C 13 57.10 0.50 . 1 . . . . . . . . 4368 1 360 . 1 1 33 33 GLN CB C 13 30.20 0.50 . 1 . . . . . . . . 4368 1 361 . 1 1 33 33 GLN CG C 13 34.00 0.50 . 1 . . . . . . . . 4368 1 362 . 1 1 33 33 GLN N N 15 117.00 0.25 . 1 . . . . . . . . 4368 1 363 . 1 1 34 34 GLN HA H 1 4.50 0.03 . 1 . . . . . . . . 4368 1 364 . 1 1 34 34 GLN HB2 H 1 2.21 0.03 . 2 . . . . . . . . 4368 1 365 . 1 1 34 34 GLN HB3 H 1 2.12 0.03 . 2 . . . . . . . . 4368 1 366 . 1 1 34 34 GLN HG2 H 1 2.56 0.03 . 2 . . . . . . . . 4368 1 367 . 1 1 34 34 GLN HG3 H 1 2.39 0.03 . 2 . . . . . . . . 4368 1 368 . 1 1 34 34 GLN H H 1 8.37 0.03 . 1 . . . . . . . . 4368 1 369 . 1 1 34 34 GLN CA C 13 55.70 0.50 . 1 . . . . . . . . 4368 1 370 . 1 1 34 34 GLN CB C 13 32.10 0.50 . 1 . . . . . . . . 4368 1 371 . 1 1 34 34 GLN CG C 13 34.00 0.50 . 1 . . . . . . . . 4368 1 372 . 1 1 34 34 GLN N N 15 120.40 0.25 . 1 . . . . . . . . 4368 1 373 . 1 1 35 35 ARG HA H 1 3.87 0.03 . 1 . . . . . . . . 4368 1 374 . 1 1 35 35 ARG HB2 H 1 1.53 0.03 . 2 . . . . . . . . 4368 1 375 . 1 1 35 35 ARG HB3 H 1 1.46 0.03 . 2 . . . . . . . . 4368 1 376 . 1 1 35 35 ARG HD2 H 1 3.03 0.03 . 2 . . . . . . . . 4368 1 377 . 1 1 35 35 ARG HD3 H 1 2.88 0.03 . 2 . . . . . . . . 4368 1 378 . 1 1 35 35 ARG HG2 H 1 1.40 0.03 . 2 . . . . . . . . 4368 1 379 . 1 1 35 35 ARG HG3 H 1 0.88 0.03 . 2 . . . . . . . . 4368 1 380 . 1 1 35 35 ARG H H 1 8.23 0.03 . 1 . . . . . . . . 4368 1 381 . 1 1 35 35 ARG CA C 13 57.40 0.50 . 1 . . . . . . . . 4368 1 382 . 1 1 35 35 ARG CB C 13 31.30 0.50 . 1 . . . . . . . . 4368 1 383 . 1 1 35 35 ARG CD C 13 43.50 0.50 . 1 . . . . . . . . 4368 1 384 . 1 1 35 35 ARG CG C 13 28.10 0.50 . 1 . . . . . . . . 4368 1 385 . 1 1 35 35 ARG N N 15 120.10 0.25 . 1 . . . . . . . . 4368 1 386 . 1 1 36 36 TYR HA H 1 4.65 0.03 . 1 . . . . . . . . 4368 1 387 . 1 1 36 36 TYR HB2 H 1 3.02 0.03 . 2 . . . . . . . . 4368 1 388 . 1 1 36 36 TYR HB3 H 1 2.74 0.03 . 2 . . . . . . . . 4368 1 389 . 1 1 36 36 TYR HD1 H 1 7.27 0.03 . 3 . . . . . . . . 4368 1 390 . 1 1 36 36 TYR HE1 H 1 6.84 0.03 . 3 . . . . . . . . 4368 1 391 . 1 1 36 36 TYR H H 1 7.57 0.03 . 1 . . . . . . . . 4368 1 392 . 1 1 36 36 TYR CA C 13 57.10 0.50 . 1 . . . . . . . . 4368 1 393 . 1 1 36 36 TYR CB C 13 41.20 0.50 . 1 . . . . . . . . 4368 1 394 . 1 1 36 36 TYR CD1 C 13 133.70 0.50 . 3 . . . . . . . . 4368 1 395 . 1 1 36 36 TYR CE1 C 13 117.50 0.50 . 3 . . . . . . . . 4368 1 396 . 1 1 36 36 TYR N N 15 114.70 0.25 . 1 . . . . . . . . 4368 1 397 . 1 1 37 37 LEU HA H 1 4.61 0.03 . 1 . . . . . . . . 4368 1 398 . 1 1 37 37 LEU HB2 H 1 1.25 0.03 . 2 . . . . . . . . 4368 1 399 . 1 1 37 37 LEU HB3 H 1 0.94 0.03 . 2 . . . . . . . . 4368 1 400 . 1 1 37 37 LEU HD11 H 1 0.78 0.03 . 2 . . . . . . . . 4368 1 401 . 1 1 37 37 LEU HD12 H 1 0.78 0.03 . 2 . . . . . . . . 4368 1 402 . 1 1 37 37 LEU HD13 H 1 0.78 0.03 . 2 . . . . . . . . 4368 1 403 . 1 1 37 37 LEU HD21 H 1 0.22 0.03 . 2 . . . . . . . . 4368 1 404 . 1 1 37 37 LEU HD22 H 1 0.22 0.03 . 2 . . . . . . . . 4368 1 405 . 1 1 37 37 LEU HD23 H 1 0.22 0.03 . 2 . . . . . . . . 4368 1 406 . 1 1 37 37 LEU HG H 1 0.45 0.03 . 1 . . . . . . . . 4368 1 407 . 1 1 37 37 LEU H H 1 8.31 0.03 . 1 . . . . . . . . 4368 1 408 . 1 1 37 37 LEU CA C 13 53.50 0.50 . 1 . . . . . . . . 4368 1 409 . 1 1 37 37 LEU CB C 13 45.10 0.50 . 1 . . . . . . . . 4368 1 410 . 1 1 37 37 LEU CD1 C 13 26.50 0.50 . 1 . . . . . . . . 4368 1 411 . 1 1 37 37 LEU CD2 C 13 26.50 0.50 . 1 . . . . . . . . 4368 1 412 . 1 1 37 37 LEU CG C 13 24.00 0.50 . 1 . . . . . . . . 4368 1 413 . 1 1 37 37 LEU N N 15 122.30 0.25 . 1 . . . . . . . . 4368 1 414 . 1 1 38 38 SER HA H 1 4.60 0.03 . 1 . . . . . . . . 4368 1 415 . 1 1 38 38 SER HB2 H 1 4.21 0.03 . 2 . . . . . . . . 4368 1 416 . 1 1 38 38 SER HB3 H 1 4.04 0.03 . 2 . . . . . . . . 4368 1 417 . 1 1 38 38 SER H H 1 8.97 0.03 . 1 . . . . . . . . 4368 1 418 . 1 1 38 38 SER CA C 13 57.40 0.50 . 1 . . . . . . . . 4368 1 419 . 1 1 38 38 SER CB C 13 65.40 0.50 . 1 . . . . . . . . 4368 1 420 . 1 1 38 38 SER N N 15 121.80 0.25 . 1 . . . . . . . . 4368 1 421 . 1 1 39 39 ALA HA H 1 4.17 0.03 . 1 . . . . . . . . 4368 1 422 . 1 1 39 39 ALA HB1 H 1 1.59 0.03 . 1 . . . . . . . . 4368 1 423 . 1 1 39 39 ALA HB2 H 1 1.59 0.03 . 1 . . . . . . . . 4368 1 424 . 1 1 39 39 ALA HB3 H 1 1.59 0.03 . 1 . . . . . . . . 4368 1 425 . 1 1 39 39 ALA H H 1 9.22 0.03 . 1 . . . . . . . . 4368 1 426 . 1 1 39 39 ALA CA C 13 57.70 0.50 . 1 . . . . . . . . 4368 1 427 . 1 1 39 39 ALA CB C 13 16.30 0.50 . 1 . . . . . . . . 4368 1 428 . 1 1 39 39 ALA N N 15 124.30 0.25 . 1 . . . . . . . . 4368 1 429 . 1 1 40 40 PRO HA H 1 4.38 0.03 . 1 . . . . . . . . 4368 1 430 . 1 1 40 40 PRO HB2 H 1 2.33 0.03 . 2 . . . . . . . . 4368 1 431 . 1 1 40 40 PRO HB3 H 1 1.78 0.03 . 2 . . . . . . . . 4368 1 432 . 1 1 40 40 PRO HD2 H 1 3.95 0.03 . 2 . . . . . . . . 4368 1 433 . 1 1 40 40 PRO HD3 H 1 3.83 0.03 . 2 . . . . . . . . 4368 1 434 . 1 1 40 40 PRO HG2 H 1 2.13 0.03 . 2 . . . . . . . . 4368 1 435 . 1 1 40 40 PRO HG3 H 1 2.03 0.03 . 2 . . . . . . . . 4368 1 436 . 1 1 40 40 PRO CA C 13 66.10 0.50 . 1 . . . . . . . . 4368 1 437 . 1 1 40 40 PRO CB C 13 31.20 0.50 . 1 . . . . . . . . 4368 1 438 . 1 1 40 40 PRO CD C 13 50.50 0.50 . 1 . . . . . . . . 4368 1 439 . 1 1 40 40 PRO CG C 13 28.60 0.50 . 1 . . . . . . . . 4368 1 440 . 1 1 41 41 GLU HA H 1 4.10 0.03 . 1 . . . . . . . . 4368 1 441 . 1 1 41 41 GLU HB2 H 1 2.32 0.03 . 2 . . . . . . . . 4368 1 442 . 1 1 41 41 GLU HB3 H 1 1.96 0.03 . 2 . . . . . . . . 4368 1 443 . 1 1 41 41 GLU HG2 H 1 2.34 0.03 . 2 . . . . . . . . 4368 1 444 . 1 1 41 41 GLU HG3 H 1 2.27 0.03 . 2 . . . . . . . . 4368 1 445 . 1 1 41 41 GLU H H 1 7.16 0.03 . 1 . . . . . . . . 4368 1 446 . 1 1 41 41 GLU CA C 13 59.10 0.50 . 1 . . . . . . . . 4368 1 447 . 1 1 41 41 GLU CB C 13 30.80 0.50 . 1 . . . . . . . . 4368 1 448 . 1 1 41 41 GLU CG C 13 37.60 0.50 . 1 . . . . . . . . 4368 1 449 . 1 1 41 41 GLU N N 15 118.00 0.25 . 1 . . . . . . . . 4368 1 450 . 1 1 42 42 ARG HA H 1 3.83 0.03 . 1 . . . . . . . . 4368 1 451 . 1 1 42 42 ARG HB2 H 1 2.05 0.03 . 2 . . . . . . . . 4368 1 452 . 1 1 42 42 ARG HB3 H 1 1.95 0.03 . 2 . . . . . . . . 4368 1 453 . 1 1 42 42 ARG HD2 H 1 3.33 0.03 . 1 . . . . . . . . 4368 1 454 . 1 1 42 42 ARG HD3 H 1 3.33 0.03 . 1 . . . . . . . . 4368 1 455 . 1 1 42 42 ARG HG2 H 1 1.77 0.03 . 2 . . . . . . . . 4368 1 456 . 1 1 42 42 ARG HG3 H 1 1.37 0.03 . 2 . . . . . . . . 4368 1 457 . 1 1 42 42 ARG H H 1 8.61 0.03 . 1 . . . . . . . . 4368 1 458 . 1 1 42 42 ARG CA C 13 60.60 0.50 . 1 . . . . . . . . 4368 1 459 . 1 1 42 42 ARG CB C 13 30.90 0.50 . 1 . . . . . . . . 4368 1 460 . 1 1 42 42 ARG CD C 13 43.40 0.50 . 1 . . . . . . . . 4368 1 461 . 1 1 42 42 ARG CG C 13 28.60 0.50 . 1 . . . . . . . . 4368 1 462 . 1 1 42 42 ARG N N 15 121.80 0.25 . 1 . . . . . . . . 4368 1 463 . 1 1 43 43 GLU HA H 1 3.99 0.03 . 1 . . . . . . . . 4368 1 464 . 1 1 43 43 GLU HB2 H 1 2.12 0.03 . 1 . . . . . . . . 4368 1 465 . 1 1 43 43 GLU HB3 H 1 2.12 0.03 . 1 . . . . . . . . 4368 1 466 . 1 1 43 43 GLU HG2 H 1 2.41 0.03 . 2 . . . . . . . . 4368 1 467 . 1 1 43 43 GLU HG3 H 1 2.28 0.03 . 2 . . . . . . . . 4368 1 468 . 1 1 43 43 GLU H H 1 8.28 0.03 . 1 . . . . . . . . 4368 1 469 . 1 1 43 43 GLU CA C 13 59.80 0.50 . 1 . . . . . . . . 4368 1 470 . 1 1 43 43 GLU CB C 13 29.40 0.50 . 1 . . . . . . . . 4368 1 471 . 1 1 43 43 GLU CG C 13 36.30 0.50 . 1 . . . . . . . . 4368 1 472 . 1 1 43 43 GLU N N 15 120.40 0.25 . 1 . . . . . . . . 4368 1 473 . 1 1 44 44 HIS HA H 1 4.44 0.03 . 1 . . . . . . . . 4368 1 474 . 1 1 44 44 HIS HB2 H 1 3.20 0.03 . 1 . . . . . . . . 4368 1 475 . 1 1 44 44 HIS HB3 H 1 3.20 0.03 . 1 . . . . . . . . 4368 1 476 . 1 1 44 44 HIS H H 1 7.93 0.03 . 1 . . . . . . . . 4368 1 477 . 1 1 44 44 HIS CA C 13 59.40 0.50 . 1 . . . . . . . . 4368 1 478 . 1 1 44 44 HIS CB C 13 30.10 0.50 . 1 . . . . . . . . 4368 1 479 . 1 1 44 44 HIS N N 15 119.60 0.25 . 1 . . . . . . . . 4368 1 480 . 1 1 45 45 LEU HA H 1 4.01 0.03 . 1 . . . . . . . . 4368 1 481 . 1 1 45 45 LEU HB2 H 1 1.81 0.03 . 2 . . . . . . . . 4368 1 482 . 1 1 45 45 LEU HB3 H 1 1.60 0.03 . 2 . . . . . . . . 4368 1 483 . 1 1 45 45 LEU HD11 H 1 0.91 0.03 . 2 . . . . . . . . 4368 1 484 . 1 1 45 45 LEU HD12 H 1 0.91 0.03 . 2 . . . . . . . . 4368 1 485 . 1 1 45 45 LEU HD13 H 1 0.91 0.03 . 2 . . . . . . . . 4368 1 486 . 1 1 45 45 LEU HD21 H 1 0.87 0.03 . 2 . . . . . . . . 4368 1 487 . 1 1 45 45 LEU HD22 H 1 0.87 0.03 . 2 . . . . . . . . 4368 1 488 . 1 1 45 45 LEU HD23 H 1 0.87 0.03 . 2 . . . . . . . . 4368 1 489 . 1 1 45 45 LEU HG H 1 1.64 0.03 . 1 . . . . . . . . 4368 1 490 . 1 1 45 45 LEU H H 1 7.92 0.03 . 1 . . . . . . . . 4368 1 491 . 1 1 45 45 LEU CA C 13 58.30 0.50 . 1 . . . . . . . . 4368 1 492 . 1 1 45 45 LEU CB C 13 42.60 0.50 . 1 . . . . . . . . 4368 1 493 . 1 1 45 45 LEU CD1 C 13 24.90 0.50 . 2 . . . . . . . . 4368 1 494 . 1 1 45 45 LEU CD2 C 13 25.50 0.50 . 2 . . . . . . . . 4368 1 495 . 1 1 45 45 LEU CG C 13 22.40 0.50 . 1 . . . . . . . . 4368 1 496 . 1 1 45 45 LEU N N 15 120.80 0.25 . 1 . . . . . . . . 4368 1 497 . 1 1 46 46 THR HA H 1 3.85 0.03 . 1 . . . . . . . . 4368 1 498 . 1 1 46 46 THR HB H 1 4.40 0.03 . 1 . . . . . . . . 4368 1 499 . 1 1 46 46 THR HG21 H 1 1.20 0.03 . 1 . . . . . . . . 4368 1 500 . 1 1 46 46 THR HG22 H 1 1.20 0.03 . 1 . . . . . . . . 4368 1 501 . 1 1 46 46 THR HG23 H 1 1.20 0.03 . 1 . . . . . . . . 4368 1 502 . 1 1 46 46 THR H H 1 8.39 0.03 . 1 . . . . . . . . 4368 1 503 . 1 1 46 46 THR CA C 13 67.40 0.50 . 1 . . . . . . . . 4368 1 504 . 1 1 46 46 THR CB C 13 68.90 0.50 . 1 . . . . . . . . 4368 1 505 . 1 1 46 46 THR CG2 C 13 22.40 0.50 . 1 . . . . . . . . 4368 1 506 . 1 1 46 46 THR N N 15 114.90 0.25 . 1 . . . . . . . . 4368 1 507 . 1 1 47 47 SER HA H 1 4.24 0.03 . 1 . . . . . . . . 4368 1 508 . 1 1 47 47 SER HB2 H 1 3.97 0.03 . 1 . . . . . . . . 4368 1 509 . 1 1 47 47 SER HB3 H 1 3.97 0.03 . 1 . . . . . . . . 4368 1 510 . 1 1 47 47 SER H H 1 7.47 0.03 . 1 . . . . . . . . 4368 1 511 . 1 1 47 47 SER CA C 13 61.10 0.50 . 1 . . . . . . . . 4368 1 512 . 1 1 47 47 SER CB C 13 63.20 0.50 . 1 . . . . . . . . 4368 1 513 . 1 1 47 47 SER N N 15 116.80 0.25 . 1 . . . . . . . . 4368 1 514 . 1 1 48 48 LEU HA H 1 4.26 0.03 . 1 . . . . . . . . 4368 1 515 . 1 1 48 48 LEU HB2 H 1 1.63 0.03 . 1 . . . . . . . . 4368 1 516 . 1 1 48 48 LEU HB3 H 1 1.63 0.03 . 1 . . . . . . . . 4368 1 517 . 1 1 48 48 LEU HD11 H 1 0.77 0.03 . 1 . . . . . . . . 4368 1 518 . 1 1 48 48 LEU HD12 H 1 0.77 0.03 . 1 . . . . . . . . 4368 1 519 . 1 1 48 48 LEU HD13 H 1 0.77 0.03 . 1 . . . . . . . . 4368 1 520 . 1 1 48 48 LEU HD21 H 1 0.77 0.03 . 1 . . . . . . . . 4368 1 521 . 1 1 48 48 LEU HD22 H 1 0.77 0.03 . 1 . . . . . . . . 4368 1 522 . 1 1 48 48 LEU HD23 H 1 0.77 0.03 . 1 . . . . . . . . 4368 1 523 . 1 1 48 48 LEU HG H 1 1.47 0.03 . 1 . . . . . . . . 4368 1 524 . 1 1 48 48 LEU H H 1 7.44 0.03 . 1 . . . . . . . . 4368 1 525 . 1 1 48 48 LEU CA C 13 57.40 0.50 . 1 . . . . . . . . 4368 1 526 . 1 1 48 48 LEU CB C 13 43.70 0.50 . 1 . . . . . . . . 4368 1 527 . 1 1 48 48 LEU CD1 C 13 24.30 0.50 . 1 . . . . . . . . 4368 1 528 . 1 1 48 48 LEU CD2 C 13 24.30 0.50 . 1 . . . . . . . . 4368 1 529 . 1 1 48 48 LEU CG C 13 26.50 0.50 . 1 . . . . . . . . 4368 1 530 . 1 1 48 48 LEU N N 15 121.50 0.25 . 1 . . . . . . . . 4368 1 531 . 1 1 49 49 ILE HA H 1 4.55 0.03 . 1 . . . . . . . . 4368 1 532 . 1 1 49 49 ILE HB H 1 2.04 0.03 . 1 . . . . . . . . 4368 1 533 . 1 1 49 49 ILE HD11 H 1 0.57 0.03 . 1 . . . . . . . . 4368 1 534 . 1 1 49 49 ILE HD12 H 1 0.57 0.03 . 1 . . . . . . . . 4368 1 535 . 1 1 49 49 ILE HD13 H 1 0.57 0.03 . 1 . . . . . . . . 4368 1 536 . 1 1 49 49 ILE HG12 H 1 1.33 0.03 . 2 . . . . . . . . 4368 1 537 . 1 1 49 49 ILE HG13 H 1 1.05 0.03 . 2 . . . . . . . . 4368 1 538 . 1 1 49 49 ILE HG21 H 1 0.83 0.03 . 1 . . . . . . . . 4368 1 539 . 1 1 49 49 ILE HG22 H 1 0.83 0.03 . 1 . . . . . . . . 4368 1 540 . 1 1 49 49 ILE HG23 H 1 0.83 0.03 . 1 . . . . . . . . 4368 1 541 . 1 1 49 49 ILE H H 1 7.92 0.03 . 1 . . . . . . . . 4368 1 542 . 1 1 49 49 ILE CA C 13 60.90 0.50 . 1 . . . . . . . . 4368 1 543 . 1 1 49 49 ILE CB C 13 39.80 0.50 . 1 . . . . . . . . 4368 1 544 . 1 1 49 49 ILE CD1 C 13 15.20 0.50 . 1 . . . . . . . . 4368 1 545 . 1 1 49 49 ILE CG1 C 13 25.20 0.50 . 1 . . . . . . . . 4368 1 546 . 1 1 49 49 ILE CG2 C 13 17.70 0.50 . 1 . . . . . . . . 4368 1 547 . 1 1 49 49 ILE N N 15 108.50 0.25 . 1 . . . . . . . . 4368 1 548 . 1 1 50 50 ARG HA H 1 4.00 0.03 . 1 . . . . . . . . 4368 1 549 . 1 1 50 50 ARG HB2 H 1 2.05 0.03 . 2 . . . . . . . . 4368 1 550 . 1 1 50 50 ARG HB3 H 1 1.95 0.03 . 2 . . . . . . . . 4368 1 551 . 1 1 50 50 ARG HD2 H 1 3.19 0.03 . 1 . . . . . . . . 4368 1 552 . 1 1 50 50 ARG HD3 H 1 3.19 0.03 . 1 . . . . . . . . 4368 1 553 . 1 1 50 50 ARG HG2 H 1 1.50 0.03 . 1 . . . . . . . . 4368 1 554 . 1 1 50 50 ARG HG3 H 1 1.50 0.03 . 1 . . . . . . . . 4368 1 555 . 1 1 50 50 ARG H H 1 8.04 0.03 . 1 . . . . . . . . 4368 1 556 . 1 1 50 50 ARG CA C 13 57.70 0.50 . 1 . . . . . . . . 4368 1 557 . 1 1 50 50 ARG CB C 13 25.90 0.50 . 1 . . . . . . . . 4368 1 558 . 1 1 50 50 ARG CD C 13 43.10 0.50 . 1 . . . . . . . . 4368 1 559 . 1 1 50 50 ARG CG C 13 27.30 0.50 . 1 . . . . . . . . 4368 1 560 . 1 1 50 50 ARG N N 15 118.00 0.25 . 1 . . . . . . . . 4368 1 561 . 1 1 51 51 LEU HA H 1 4.70 0.03 . 1 . . . . . . . . 4368 1 562 . 1 1 51 51 LEU HB2 H 1 1.46 0.03 . 2 . . . . . . . . 4368 1 563 . 1 1 51 51 LEU HB3 H 1 0.91 0.03 . 2 . . . . . . . . 4368 1 564 . 1 1 51 51 LEU HD11 H 1 0.38 0.03 . 2 . . . . . . . . 4368 1 565 . 1 1 51 51 LEU HD12 H 1 0.38 0.03 . 2 . . . . . . . . 4368 1 566 . 1 1 51 51 LEU HD13 H 1 0.38 0.03 . 2 . . . . . . . . 4368 1 567 . 1 1 51 51 LEU HD21 H 1 -0.12 0.03 . 2 . . . . . . . . 4368 1 568 . 1 1 51 51 LEU HD22 H 1 -0.12 0.03 . 2 . . . . . . . . 4368 1 569 . 1 1 51 51 LEU HD23 H 1 -0.12 0.03 . 2 . . . . . . . . 4368 1 570 . 1 1 51 51 LEU HG H 1 1.13 0.03 . 1 . . . . . . . . 4368 1 571 . 1 1 51 51 LEU H H 1 6.51 0.03 . 1 . . . . . . . . 4368 1 572 . 1 1 51 51 LEU CA C 13 53.50 0.50 . 1 . . . . . . . . 4368 1 573 . 1 1 51 51 LEU CB C 13 45.70 0.50 . 1 . . . . . . . . 4368 1 574 . 1 1 51 51 LEU CD1 C 13 23.40 0.50 . 2 . . . . . . . . 4368 1 575 . 1 1 51 51 LEU CD2 C 13 25.20 0.50 . 2 . . . . . . . . 4368 1 576 . 1 1 51 51 LEU CG C 13 26.80 0.50 . 1 . . . . . . . . 4368 1 577 . 1 1 51 51 LEU N N 15 118.90 0.25 . 1 . . . . . . . . 4368 1 578 . 1 1 52 52 THR HA H 1 4.68 0.03 . 1 . . . . . . . . 4368 1 579 . 1 1 52 52 THR HB H 1 4.85 0.03 . 1 . . . . . . . . 4368 1 580 . 1 1 52 52 THR HG21 H 1 1.34 0.03 . 1 . . . . . . . . 4368 1 581 . 1 1 52 52 THR HG22 H 1 1.34 0.03 . 1 . . . . . . . . 4368 1 582 . 1 1 52 52 THR HG23 H 1 1.34 0.03 . 1 . . . . . . . . 4368 1 583 . 1 1 52 52 THR H H 1 8.95 0.03 . 1 . . . . . . . . 4368 1 584 . 1 1 52 52 THR CA C 13 60.60 0.50 . 1 . . . . . . . . 4368 1 585 . 1 1 52 52 THR CB C 13 68.60 0.50 . 1 . . . . . . . . 4368 1 586 . 1 1 52 52 THR CG2 C 13 21.50 0.50 . 1 . . . . . . . . 4368 1 587 . 1 1 52 52 THR N N 15 112.00 0.25 . 1 . . . . . . . . 4368 1 588 . 1 1 53 53 PRO HA H 1 4.06 0.03 . 1 . . . . . . . . 4368 1 589 . 1 1 53 53 PRO HB2 H 1 2.30 0.03 . 2 . . . . . . . . 4368 1 590 . 1 1 53 53 PRO HB3 H 1 2.11 0.03 . 2 . . . . . . . . 4368 1 591 . 1 1 53 53 PRO HD2 H 1 4.05 0.03 . 2 . . . . . . . . 4368 1 592 . 1 1 53 53 PRO HD3 H 1 4.00 0.03 . 2 . . . . . . . . 4368 1 593 . 1 1 53 53 PRO HG2 H 1 2.35 0.03 . 2 . . . . . . . . 4368 1 594 . 1 1 53 53 PRO HG3 H 1 2.16 0.03 . 2 . . . . . . . . 4368 1 595 . 1 1 53 53 PRO CA C 13 66.30 0.50 . 1 . . . . . . . . 4368 1 596 . 1 1 53 53 PRO CB C 13 32.10 0.50 . 1 . . . . . . . . 4368 1 597 . 1 1 53 53 PRO CD C 13 50.50 0.50 . 1 . . . . . . . . 4368 1 598 . 1 1 53 53 PRO CG C 13 28.60 0.50 . 1 . . . . . . . . 4368 1 599 . 1 1 54 54 THR HA H 1 3.95 0.03 . 1 . . . . . . . . 4368 1 600 . 1 1 54 54 THR HB H 1 4.08 0.03 . 1 . . . . . . . . 4368 1 601 . 1 1 54 54 THR HG21 H 1 1.40 0.03 . 1 . . . . . . . . 4368 1 602 . 1 1 54 54 THR HG22 H 1 1.40 0.03 . 1 . . . . . . . . 4368 1 603 . 1 1 54 54 THR HG23 H 1 1.40 0.03 . 1 . . . . . . . . 4368 1 604 . 1 1 54 54 THR H H 1 7.89 0.03 . 1 . . . . . . . . 4368 1 605 . 1 1 54 54 THR CA C 13 67.40 0.50 . 1 . . . . . . . . 4368 1 606 . 1 1 54 54 THR CB C 13 68.90 0.50 . 1 . . . . . . . . 4368 1 607 . 1 1 54 54 THR CG2 C 13 22.10 0.50 . 1 . . . . . . . . 4368 1 608 . 1 1 54 54 THR N N 15 114.20 0.25 . 1 . . . . . . . . 4368 1 609 . 1 1 55 55 GLN HA H 1 4.26 0.03 . 1 . . . . . . . . 4368 1 610 . 1 1 55 55 GLN HB2 H 1 2.63 0.03 . 2 . . . . . . . . 4368 1 611 . 1 1 55 55 GLN HB3 H 1 1.98 0.03 . 2 . . . . . . . . 4368 1 612 . 1 1 55 55 GLN HG2 H 1 3.30 0.03 . 2 . . . . . . . . 4368 1 613 . 1 1 55 55 GLN HG3 H 1 2.60 0.03 . 2 . . . . . . . . 4368 1 614 . 1 1 55 55 GLN H H 1 8.03 0.03 . 1 . . . . . . . . 4368 1 615 . 1 1 55 55 GLN CA C 13 60.00 0.50 . 1 . . . . . . . . 4368 1 616 . 1 1 55 55 GLN CB C 13 29.80 0.50 . 1 . . . . . . . . 4368 1 617 . 1 1 55 55 GLN CG C 13 34.90 0.50 . 1 . . . . . . . . 4368 1 618 . 1 1 55 55 GLN N N 15 122.30 0.25 . 1 . . . . . . . . 4368 1 619 . 1 1 56 56 VAL HA H 1 3.68 0.03 . 1 . . . . . . . . 4368 1 620 . 1 1 56 56 VAL HB H 1 2.12 0.03 . 1 . . . . . . . . 4368 1 621 . 1 1 56 56 VAL HG11 H 1 0.94 0.03 . 1 . . . . . . . . 4368 1 622 . 1 1 56 56 VAL HG12 H 1 0.94 0.03 . 1 . . . . . . . . 4368 1 623 . 1 1 56 56 VAL HG13 H 1 0.94 0.03 . 1 . . . . . . . . 4368 1 624 . 1 1 56 56 VAL HG21 H 1 0.94 0.03 . 1 . . . . . . . . 4368 1 625 . 1 1 56 56 VAL HG22 H 1 0.94 0.03 . 1 . . . . . . . . 4368 1 626 . 1 1 56 56 VAL HG23 H 1 0.94 0.03 . 1 . . . . . . . . 4368 1 627 . 1 1 56 56 VAL H H 1 8.15 0.03 . 1 . . . . . . . . 4368 1 628 . 1 1 56 56 VAL CA C 13 67.70 0.50 . 1 . . . . . . . . 4368 1 629 . 1 1 56 56 VAL CB C 13 32.20 0.50 . 1 . . . . . . . . 4368 1 630 . 1 1 56 56 VAL CG1 C 13 23.70 0.50 . 1 . . . . . . . . 4368 1 631 . 1 1 56 56 VAL CG2 C 13 23.70 0.50 . 1 . . . . . . . . 4368 1 632 . 1 1 56 56 VAL N N 15 119.40 0.25 . 1 . . . . . . . . 4368 1 633 . 1 1 57 57 LYS HA H 1 4.14 0.03 . 1 . . . . . . . . 4368 1 634 . 1 1 57 57 LYS HB2 H 1 2.26 0.03 . 2 . . . . . . . . 4368 1 635 . 1 1 57 57 LYS HB3 H 1 1.97 0.03 . 2 . . . . . . . . 4368 1 636 . 1 1 57 57 LYS HE2 H 1 3.08 0.03 . 2 . . . . . . . . 4368 1 637 . 1 1 57 57 LYS HE3 H 1 2.92 0.03 . 2 . . . . . . . . 4368 1 638 . 1 1 57 57 LYS HG2 H 1 1.82 0.03 . 2 . . . . . . . . 4368 1 639 . 1 1 57 57 LYS HG3 H 1 1.52 0.03 . 2 . . . . . . . . 4368 1 640 . 1 1 57 57 LYS H H 1 8.43 0.03 . 1 . . . . . . . . 4368 1 641 . 1 1 57 57 LYS CA C 13 60.30 0.50 . 1 . . . . . . . . 4368 1 642 . 1 1 57 57 LYS CB C 13 32.50 0.50 . 1 . . . . . . . . 4368 1 643 . 1 1 57 57 LYS CE C 13 41.50 0.50 . 1 . . . . . . . . 4368 1 644 . 1 1 57 57 LYS CG C 13 25.30 0.50 . 1 . . . . . . . . 4368 1 645 . 1 1 57 57 LYS N N 15 121.50 0.25 . 1 . . . . . . . . 4368 1 646 . 1 1 58 58 ILE HA H 1 3.95 0.03 . 1 . . . . . . . . 4368 1 647 . 1 1 58 58 ILE HB H 1 2.48 0.03 . 1 . . . . . . . . 4368 1 648 . 1 1 58 58 ILE HD11 H 1 0.75 0.03 . 1 . . . . . . . . 4368 1 649 . 1 1 58 58 ILE HD12 H 1 0.75 0.03 . 1 . . . . . . . . 4368 1 650 . 1 1 58 58 ILE HD13 H 1 0.75 0.03 . 1 . . . . . . . . 4368 1 651 . 1 1 58 58 ILE HG12 H 1 1.88 0.03 . 2 . . . . . . . . 4368 1 652 . 1 1 58 58 ILE HG13 H 1 1.59 0.03 . 2 . . . . . . . . 4368 1 653 . 1 1 58 58 ILE HG21 H 1 1.12 0.03 . 1 . . . . . . . . 4368 1 654 . 1 1 58 58 ILE HG22 H 1 1.12 0.03 . 1 . . . . . . . . 4368 1 655 . 1 1 58 58 ILE HG23 H 1 1.12 0.03 . 1 . . . . . . . . 4368 1 656 . 1 1 58 58 ILE H H 1 9.02 0.03 . 1 . . . . . . . . 4368 1 657 . 1 1 58 58 ILE CA C 13 61.70 0.50 . 1 . . . . . . . . 4368 1 658 . 1 1 58 58 ILE CB C 13 36.20 0.50 . 1 . . . . . . . . 4368 1 659 . 1 1 58 58 ILE CD1 C 13 9.30 0.50 . 1 . . . . . . . . 4368 1 660 . 1 1 58 58 ILE CG1 C 13 27.70 0.50 . 1 . . . . . . . . 4368 1 661 . 1 1 58 58 ILE CG2 C 13 18.70 0.50 . 1 . . . . . . . . 4368 1 662 . 1 1 58 58 ILE N N 15 122.50 0.25 . 1 . . . . . . . . 4368 1 663 . 1 1 59 59 TRP HA H 1 5.15 0.03 . 1 . . . . . . . . 4368 1 664 . 1 1 59 59 TRP HB2 H 1 3.57 0.03 . 1 . . . . . . . . 4368 1 665 . 1 1 59 59 TRP HB3 H 1 3.57 0.03 . 1 . . . . . . . . 4368 1 666 . 1 1 59 59 TRP HD1 H 1 7.53 0.03 . 1 . . . . . . . . 4368 1 667 . 1 1 59 59 TRP HZ2 H 1 6.68 0.03 . 1 . . . . . . . . 4368 1 668 . 1 1 59 59 TRP HH2 H 1 5.74 0.03 . 1 . . . . . . . . 4368 1 669 . 1 1 59 59 TRP HE1 H 1 10.69 0.03 . 1 . . . . . . . . 4368 1 670 . 1 1 59 59 TRP H H 1 8.81 0.03 . 1 . . . . . . . . 4368 1 671 . 1 1 59 59 TRP CA C 13 62.50 0.50 . 1 . . . . . . . . 4368 1 672 . 1 1 59 59 TRP CB C 13 29.60 0.50 . 1 . . . . . . . . 4368 1 673 . 1 1 59 59 TRP CD1 C 13 108.80 0.50 . 1 . . . . . . . . 4368 1 674 . 1 1 59 59 TRP CZ2 C 13 73.40 0.50 . 1 . . . . . . . . 4368 1 675 . 1 1 59 59 TRP CH2 C 13 81.00 0.50 . 1 . . . . . . . . 4368 1 676 . 1 1 59 59 TRP NE1 N 15 132.00 0.25 . 1 . . . . . . . . 4368 1 677 . 1 1 59 59 TRP N N 15 125.60 0.25 . 1 . . . . . . . . 4368 1 678 . 1 1 60 60 PHE HA H 1 3.96 0.03 . 1 . . . . . . . . 4368 1 679 . 1 1 60 60 PHE HB2 H 1 3.53 0.03 . 2 . . . . . . . . 4368 1 680 . 1 1 60 60 PHE HB3 H 1 3.39 0.03 . 2 . . . . . . . . 4368 1 681 . 1 1 60 60 PHE HD1 H 1 7.87 0.03 . 3 . . . . . . . . 4368 1 682 . 1 1 60 60 PHE HE1 H 1 7.53 0.03 . 3 . . . . . . . . 4368 1 683 . 1 1 60 60 PHE HZ H 1 7.19 0.03 . 1 . . . . . . . . 4368 1 684 . 1 1 60 60 PHE H H 1 8.87 0.03 . 1 . . . . . . . . 4368 1 685 . 1 1 60 60 PHE CA C 13 64.20 0.50 . 1 . . . . . . . . 4368 1 686 . 1 1 60 60 PHE CB C 13 39.00 0.50 . 1 . . . . . . . . 4368 1 687 . 1 1 60 60 PHE CD1 C 13 69.70 0.50 . 3 . . . . . . . . 4368 1 688 . 1 1 60 60 PHE CE1 C 13 91.30 0.50 . 3 . . . . . . . . 4368 1 689 . 1 1 60 60 PHE CZ C 13 88.40 0.50 . 1 . . . . . . . . 4368 1 690 . 1 1 60 60 PHE N N 15 121.50 0.25 . 1 . . . . . . . . 4368 1 691 . 1 1 61 61 GLN HA H 1 4.01 0.03 . 1 . . . . . . . . 4368 1 692 . 1 1 61 61 GLN HB2 H 1 2.48 0.03 . 2 . . . . . . . . 4368 1 693 . 1 1 61 61 GLN HB3 H 1 2.36 0.03 . 2 . . . . . . . . 4368 1 694 . 1 1 61 61 GLN HG2 H 1 2.27 0.03 . 1 . . . . . . . . 4368 1 695 . 1 1 61 61 GLN HG3 H 1 2.27 0.03 . 1 . . . . . . . . 4368 1 696 . 1 1 61 61 GLN H H 1 8.59 0.03 . 1 . . . . . . . . 4368 1 697 . 1 1 61 61 GLN CA C 13 60.80 0.50 . 1 . . . . . . . . 4368 1 698 . 1 1 61 61 GLN CB C 13 30.50 0.50 . 1 . . . . . . . . 4368 1 699 . 1 1 61 61 GLN N N 15 121.80 0.25 . 1 . . . . . . . . 4368 1 700 . 1 1 62 62 ASN HA H 1 4.83 0.03 . 1 . . . . . . . . 4368 1 701 . 1 1 62 62 ASN HB2 H 1 2.96 0.03 . 2 . . . . . . . . 4368 1 702 . 1 1 62 62 ASN HB3 H 1 2.82 0.03 . 2 . . . . . . . . 4368 1 703 . 1 1 62 62 ASN H H 1 9.39 0.03 . 1 . . . . . . . . 4368 1 704 . 1 1 62 62 ASN CA C 13 55.10 0.50 . 1 . . . . . . . . 4368 1 705 . 1 1 62 62 ASN CB C 13 38.70 0.50 . 1 . . . . . . . . 4368 1 706 . 1 1 62 62 ASN N N 15 119.90 0.25 . 1 . . . . . . . . 4368 1 707 . 1 1 63 63 HIS HA H 1 3.57 0.03 . 1 . . . . . . . . 4368 1 708 . 1 1 63 63 HIS HB2 H 1 1.67 0.03 . 2 . . . . . . . . 4368 1 709 . 1 1 63 63 HIS HB3 H 1 1.42 0.03 . 2 . . . . . . . . 4368 1 710 . 1 1 63 63 HIS HD2 H 1 6.26 0.03 . 1 . . . . . . . . 4368 1 711 . 1 1 63 63 HIS H H 1 8.68 0.03 . 1 . . . . . . . . 4368 1 712 . 1 1 63 63 HIS CA C 13 60.10 0.50 . 1 . . . . . . . . 4368 1 713 . 1 1 63 63 HIS CB C 13 25.90 0.50 . 1 . . . . . . . . 4368 1 714 . 1 1 63 63 HIS CD2 C 13 67.40 0.50 . 1 . . . . . . . . 4368 1 715 . 1 1 63 63 HIS N N 15 120.60 0.25 . 1 . . . . . . . . 4368 1 716 . 1 1 64 64 ARG HA H 1 4.09 0.03 . 1 . . . . . . . . 4368 1 717 . 1 1 64 64 ARG HB2 H 1 1.90 0.03 . 1 . . . . . . . . 4368 1 718 . 1 1 64 64 ARG HB3 H 1 1.90 0.03 . 1 . . . . . . . . 4368 1 719 . 1 1 64 64 ARG HD2 H 1 3.07 0.03 . 2 . . . . . . . . 4368 1 720 . 1 1 64 64 ARG HD3 H 1 2.87 0.03 . 2 . . . . . . . . 4368 1 721 . 1 1 64 64 ARG HG2 H 1 2.26 0.03 . 1 . . . . . . . . 4368 1 722 . 1 1 64 64 ARG HG3 H 1 2.26 0.03 . 1 . . . . . . . . 4368 1 723 . 1 1 64 64 ARG H H 1 8.67 0.03 . 1 . . . . . . . . 4368 1 724 . 1 1 64 64 ARG CA C 13 62.10 0.50 . 1 . . . . . . . . 4368 1 725 . 1 1 64 64 ARG CB C 13 31.10 0.50 . 1 . . . . . . . . 4368 1 726 . 1 1 64 64 ARG CD C 13 41.50 0.50 . 1 . . . . . . . . 4368 1 727 . 1 1 64 64 ARG CG C 13 32.50 0.50 . 1 . . . . . . . . 4368 1 728 . 1 1 64 64 ARG N N 15 123.20 0.25 . 1 . . . . . . . . 4368 1 729 . 1 1 65 65 TYR HA H 1 4.40 0.03 . 1 . . . . . . . . 4368 1 730 . 1 1 65 65 TYR HB2 H 1 3.30 0.03 . 2 . . . . . . . . 4368 1 731 . 1 1 65 65 TYR HB3 H 1 3.22 0.03 . 2 . . . . . . . . 4368 1 732 . 1 1 65 65 TYR HD1 H 1 7.32 0.03 . 3 . . . . . . . . 4368 1 733 . 1 1 65 65 TYR HE1 H 1 6.78 0.03 . 3 . . . . . . . . 4368 1 734 . 1 1 65 65 TYR H H 1 7.44 0.03 . 1 . . . . . . . . 4368 1 735 . 1 1 65 65 TYR CA C 13 62.20 0.50 . 1 . . . . . . . . 4368 1 736 . 1 1 65 65 TYR CB C 13 38.90 0.50 . 1 . . . . . . . . 4368 1 737 . 1 1 65 65 TYR CD1 C 13 134.00 0.50 . 3 . . . . . . . . 4368 1 738 . 1 1 65 65 TYR CE1 C 13 117.80 0.50 . 3 . . . . . . . . 4368 1 739 . 1 1 65 65 TYR N N 15 120.60 0.25 . 1 . . . . . . . . 4368 1 740 . 1 1 66 66 LYS HA H 1 3.72 0.03 . 1 . . . . . . . . 4368 1 741 . 1 1 66 66 LYS HB2 H 1 1.62 0.03 . 1 . . . . . . . . 4368 1 742 . 1 1 66 66 LYS HB3 H 1 1.62 0.03 . 1 . . . . . . . . 4368 1 743 . 1 1 66 66 LYS HD2 H 1 1.52 0.03 . 2 . . . . . . . . 4368 1 744 . 1 1 66 66 LYS HD3 H 1 1.41 0.03 . 2 . . . . . . . . 4368 1 745 . 1 1 66 66 LYS HE2 H 1 2.73 0.03 . 2 . . . . . . . . 4368 1 746 . 1 1 66 66 LYS HE3 H 1 2.66 0.03 . 2 . . . . . . . . 4368 1 747 . 1 1 66 66 LYS HG2 H 1 1.56 0.03 . 2 . . . . . . . . 4368 1 748 . 1 1 66 66 LYS HG3 H 1 1.40 0.03 . 2 . . . . . . . . 4368 1 749 . 1 1 66 66 LYS H H 1 8.10 0.03 . 1 . . . . . . . . 4368 1 750 . 1 1 66 66 LYS CA C 13 59.10 0.50 . 1 . . . . . . . . 4368 1 751 . 1 1 66 66 LYS CB C 13 32.50 0.50 . 1 . . . . . . . . 4368 1 752 . 1 1 66 66 LYS CD C 13 28.90 0.50 . 1 . . . . . . . . 4368 1 753 . 1 1 66 66 LYS CE C 13 41.20 0.50 . 1 . . . . . . . . 4368 1 754 . 1 1 66 66 LYS CG C 13 25.00 0.50 . 1 . . . . . . . . 4368 1 755 . 1 1 66 66 LYS N N 15 117.70 0.25 . 1 . . . . . . . . 4368 1 756 . 1 1 67 67 THR HA H 1 4.03 0.03 . 1 . . . . . . . . 4368 1 757 . 1 1 67 67 THR HB H 1 4.32 0.03 . 1 . . . . . . . . 4368 1 758 . 1 1 67 67 THR HG21 H 1 1.18 0.03 . 1 . . . . . . . . 4368 1 759 . 1 1 67 67 THR HG22 H 1 1.18 0.03 . 1 . . . . . . . . 4368 1 760 . 1 1 67 67 THR HG23 H 1 1.18 0.03 . 1 . . . . . . . . 4368 1 761 . 1 1 67 67 THR H H 1 7.67 0.03 . 1 . . . . . . . . 4368 1 762 . 1 1 67 67 THR CA C 13 65.00 0.50 . 1 . . . . . . . . 4368 1 763 . 1 1 67 67 THR CB C 13 69.70 0.50 . 1 . . . . . . . . 4368 1 764 . 1 1 67 67 THR CG2 C 13 22.00 0.50 . 1 . . . . . . . . 4368 1 765 . 1 1 67 67 THR N N 15 112.30 0.25 . 1 . . . . . . . . 4368 1 766 . 1 1 68 68 LYS HA H 1 4.06 0.03 . 1 . . . . . . . . 4368 1 767 . 1 1 68 68 LYS HB2 H 1 1.88 0.03 . 2 . . . . . . . . 4368 1 768 . 1 1 68 68 LYS HB3 H 1 1.70 0.03 . 2 . . . . . . . . 4368 1 769 . 1 1 68 68 LYS HD2 H 1 1.39 0.03 . 2 . . . . . . . . 4368 1 770 . 1 1 68 68 LYS HD3 H 1 1.32 0.03 . 2 . . . . . . . . 4368 1 771 . 1 1 68 68 LYS HE2 H 1 2.90 0.03 . 1 . . . . . . . . 4368 1 772 . 1 1 68 68 LYS HE3 H 1 2.90 0.03 . 1 . . . . . . . . 4368 1 773 . 1 1 68 68 LYS HG2 H 1 1.60 0.03 . 2 . . . . . . . . 4368 1 774 . 1 1 68 68 LYS HG3 H 1 1.49 0.03 . 2 . . . . . . . . 4368 1 775 . 1 1 68 68 LYS H H 1 7.77 0.03 . 1 . . . . . . . . 4368 1 776 . 1 1 68 68 LYS CA C 13 59.60 0.50 . 1 . . . . . . . . 4368 1 777 . 1 1 68 68 LYS CB C 13 32.50 0.50 . 1 . . . . . . . . 4368 1 778 . 1 1 68 68 LYS CD C 13 28.90 0.50 . 1 . . . . . . . . 4368 1 779 . 1 1 68 68 LYS CG C 13 25.00 0.50 . 1 . . . . . . . . 4368 1 780 . 1 1 68 68 LYS N N 15 124.20 0.25 . 1 . . . . . . . . 4368 1 781 . 1 1 69 69 ARG HA H 1 4.02 0.03 . 1 . . . . . . . . 4368 1 782 . 1 1 69 69 ARG HB2 H 1 1.67 0.03 . 2 . . . . . . . . 4368 1 783 . 1 1 69 69 ARG HB3 H 1 1.43 0.03 . 2 . . . . . . . . 4368 1 784 . 1 1 69 69 ARG HD2 H 1 3.08 0.03 . 2 . . . . . . . . 4368 1 785 . 1 1 69 69 ARG HD3 H 1 2.90 0.03 . 2 . . . . . . . . 4368 1 786 . 1 1 69 69 ARG HG2 H 1 1.52 0.03 . 2 . . . . . . . . 4368 1 787 . 1 1 69 69 ARG HG3 H 1 1.44 0.03 . 2 . . . . . . . . 4368 1 788 . 1 1 69 69 ARG H H 1 7.63 0.03 . 1 . . . . . . . . 4368 1 789 . 1 1 69 69 ARG CA C 13 57.90 0.50 . 1 . . . . . . . . 4368 1 790 . 1 1 69 69 ARG CB C 13 30.10 0.50 . 1 . . . . . . . . 4368 1 791 . 1 1 69 69 ARG CD C 13 43.50 0.50 . 1 . . . . . . . . 4368 1 792 . 1 1 69 69 ARG CG C 13 27.30 0.50 . 1 . . . . . . . . 4368 1 793 . 1 1 69 69 ARG N N 15 119.20 0.25 . 1 . . . . . . . . 4368 1 794 . 1 1 70 70 ALA HA H 1 4.21 0.03 . 1 . . . . . . . . 4368 1 795 . 1 1 70 70 ALA HB1 H 1 1.41 0.03 . 1 . . . . . . . . 4368 1 796 . 1 1 70 70 ALA HB2 H 1 1.41 0.03 . 1 . . . . . . . . 4368 1 797 . 1 1 70 70 ALA HB3 H 1 1.41 0.03 . 1 . . . . . . . . 4368 1 798 . 1 1 70 70 ALA H H 1 7.57 0.03 . 1 . . . . . . . . 4368 1 799 . 1 1 70 70 ALA CA C 13 53.40 0.50 . 1 . . . . . . . . 4368 1 800 . 1 1 70 70 ALA CB C 13 18.90 0.50 . 1 . . . . . . . . 4368 1 801 . 1 1 70 70 ALA N N 15 122.30 0.25 . 1 . . . . . . . . 4368 1 802 . 1 1 71 71 GLN HA H 1 4.15 0.03 . 1 . . . . . . . . 4368 1 803 . 1 1 71 71 GLN HB2 H 1 2.13 0.03 . 2 . . . . . . . . 4368 1 804 . 1 1 71 71 GLN HB3 H 1 2.09 0.03 . 2 . . . . . . . . 4368 1 805 . 1 1 71 71 GLN HG2 H 1 2.38 0.03 . 1 . . . . . . . . 4368 1 806 . 1 1 71 71 GLN HG3 H 1 2.38 0.03 . 1 . . . . . . . . 4368 1 807 . 1 1 71 71 GLN H H 1 7.87 0.03 . 1 . . . . . . . . 4368 1 808 . 1 1 71 71 GLN CA C 13 56.80 0.50 . 1 . . . . . . . . 4368 1 809 . 1 1 71 71 GLN CB C 13 28.90 0.50 . 1 . . . . . . . . 4368 1 810 . 1 1 71 71 GLN CG C 13 34.00 0.50 . 1 . . . . . . . . 4368 1 811 . 1 1 71 71 GLN N N 15 118.20 0.25 . 1 . . . . . . . . 4368 1 812 . 1 1 72 72 ASN HA H 1 4.66 0.03 . 1 . . . . . . . . 4368 1 813 . 1 1 72 72 ASN HB2 H 1 2.84 0.03 . 2 . . . . . . . . 4368 1 814 . 1 1 72 72 ASN HB3 H 1 2.79 0.03 . 2 . . . . . . . . 4368 1 815 . 1 1 72 72 ASN H H 1 8.07 0.03 . 1 . . . . . . . . 4368 1 816 . 1 1 72 72 ASN CA C 13 53.80 0.50 . 1 . . . . . . . . 4368 1 817 . 1 1 72 72 ASN CB C 13 38.90 0.50 . 1 . . . . . . . . 4368 1 818 . 1 1 72 72 ASN N N 15 119.20 0.25 . 1 . . . . . . . . 4368 1 819 . 1 1 73 73 GLU HA H 1 4.22 0.03 . 1 . . . . . . . . 4368 1 820 . 1 1 73 73 GLU HB2 H 1 2.07 0.03 . 2 . . . . . . . . 4368 1 821 . 1 1 73 73 GLU HB3 H 1 2.00 0.03 . 2 . . . . . . . . 4368 1 822 . 1 1 73 73 GLU HG2 H 1 2.31 0.03 . 2 . . . . . . . . 4368 1 823 . 1 1 73 73 GLU HG3 H 1 2.25 0.03 . 2 . . . . . . . . 4368 1 824 . 1 1 73 73 GLU H H 1 8.19 0.03 . 1 . . . . . . . . 4368 1 825 . 1 1 73 73 GLU CA C 13 56.90 0.50 . 1 . . . . . . . . 4368 1 826 . 1 1 73 73 GLU CB C 13 30.20 0.50 . 1 . . . . . . . . 4368 1 827 . 1 1 73 73 GLU CG C 13 36.30 0.50 . 1 . . . . . . . . 4368 1 828 . 1 1 73 73 GLU N N 15 121.70 0.25 . 1 . . . . . . . . 4368 1 829 . 1 1 74 74 LYS HA H 1 4.27 0.03 . 1 . . . . . . . . 4368 1 830 . 1 1 74 74 LYS HB2 H 1 1.77 0.03 . 1 . . . . . . . . 4368 1 831 . 1 1 74 74 LYS HB3 H 1 1.77 0.03 . 1 . . . . . . . . 4368 1 832 . 1 1 74 74 LYS HD2 H 1 1.65 0.03 . 2 . . . . . . . . 4368 1 833 . 1 1 74 74 LYS HD3 H 1 1.53 0.03 . 2 . . . . . . . . 4368 1 834 . 1 1 74 74 LYS HE2 H 1 4.62 0.03 . 1 . . . . . . . . 4368 1 835 . 1 1 74 74 LYS HE3 H 1 4.62 0.03 . 1 . . . . . . . . 4368 1 836 . 1 1 74 74 LYS HG2 H 1 1.42 0.03 . 2 . . . . . . . . 4368 1 837 . 1 1 74 74 LYS HG3 H 1 0.91 0.03 . 2 . . . . . . . . 4368 1 838 . 1 1 74 74 LYS H H 1 8.20 0.03 . 1 . . . . . . . . 4368 1 839 . 1 1 74 74 LYS CA C 13 56.70 0.50 . 1 . . . . . . . . 4368 1 840 . 1 1 74 74 LYS CB C 13 32.90 0.50 . 1 . . . . . . . . 4368 1 841 . 1 1 74 74 LYS CD C 13 28.90 0.50 . 1 . . . . . . . . 4368 1 842 . 1 1 74 74 LYS N N 15 122.00 0.25 . 1 . . . . . . . . 4368 1 843 . 1 1 75 75 GLY HA2 H 1 3.89 0.03 . 1 . . . . . . . . 4368 1 844 . 1 1 75 75 GLY HA3 H 1 3.89 0.03 . 1 . . . . . . . . 4368 1 845 . 1 1 75 75 GLY H H 1 8.25 0.03 . 1 . . . . . . . . 4368 1 846 . 1 1 75 75 GLY CA C 13 45.40 0.50 . 1 . . . . . . . . 4368 1 847 . 1 1 75 75 GLY N N 15 109.90 0.25 . 1 . . . . . . . . 4368 1 848 . 1 1 76 76 TYR HA H 1 4.55 0.03 . 1 . . . . . . . . 4368 1 849 . 1 1 76 76 TYR HB2 H 1 2.99 0.03 . 1 . . . . . . . . 4368 1 850 . 1 1 76 76 TYR HB3 H 1 2.99 0.03 . 1 . . . . . . . . 4368 1 851 . 1 1 76 76 TYR HD1 H 1 7.11 0.03 . 3 . . . . . . . . 4368 1 852 . 1 1 76 76 TYR HE1 H 1 6.82 0.03 . 3 . . . . . . . . 4368 1 853 . 1 1 76 76 TYR H H 1 7.94 0.03 . 1 . . . . . . . . 4368 1 854 . 1 1 76 76 TYR CA C 13 58.00 0.50 . 1 . . . . . . . . 4368 1 855 . 1 1 76 76 TYR CB C 13 39.00 0.50 . 1 . . . . . . . . 4368 1 856 . 1 1 76 76 TYR CD1 C 13 133.40 0.50 . 3 . . . . . . . . 4368 1 857 . 1 1 76 76 TYR CE1 C 13 98.80 0.50 . 3 . . . . . . . . 4368 1 858 . 1 1 76 76 TYR N N 15 120.60 0.25 . 1 . . . . . . . . 4368 1 859 . 1 1 77 77 GLU HA H 1 4.21 0.03 . 1 . . . . . . . . 4368 1 860 . 1 1 77 77 GLU HB2 H 1 1.98 0.03 . 2 . . . . . . . . 4368 1 861 . 1 1 77 77 GLU HB3 H 1 1.83 0.03 . 2 . . . . . . . . 4368 1 862 . 1 1 77 77 GLU HG2 H 1 2.16 0.03 . 1 . . . . . . . . 4368 1 863 . 1 1 77 77 GLU HG3 H 1 2.16 0.03 . 1 . . . . . . . . 4368 1 864 . 1 1 77 77 GLU H H 1 8.37 0.03 . 1 . . . . . . . . 4368 1 865 . 1 1 77 77 GLU CA C 13 56.70 0.50 . 1 . . . . . . . . 4368 1 866 . 1 1 77 77 GLU CB C 13 30.50 0.50 . 1 . . . . . . . . 4368 1 867 . 1 1 77 77 GLU N N 15 123.90 0.25 . 1 . . . . . . . . 4368 1 868 . 1 1 78 78 GLY HA2 H 1 3.84 0.03 . 1 . . . . . . . . 4368 1 869 . 1 1 78 78 GLY HA3 H 1 3.84 0.03 . 1 . . . . . . . . 4368 1 870 . 1 1 78 78 GLY H H 1 7.87 0.03 . 1 . . . . . . . . 4368 1 871 . 1 1 78 78 GLY CA C 13 45.40 0.50 . 1 . . . . . . . . 4368 1 872 . 1 1 78 78 GLY N N 15 109.90 0.25 . 1 . . . . . . . . 4368 1 873 . 1 1 79 79 HIS HA H 1 4.90 0.03 . 1 . . . . . . . . 4368 1 874 . 1 1 79 79 HIS HB2 H 1 3.18 0.03 . 2 . . . . . . . . 4368 1 875 . 1 1 79 79 HIS HB3 H 1 3.11 0.03 . 2 . . . . . . . . 4368 1 876 . 1 1 79 79 HIS H H 1 7.98 0.03 . 1 . . . . . . . . 4368 1 877 . 1 1 79 79 HIS CA C 13 53.70 0.50 . 1 . . . . . . . . 4368 1 878 . 1 1 79 79 HIS CB C 13 29.00 0.50 . 1 . . . . . . . . 4368 1 879 . 1 1 79 79 HIS N N 15 119.40 0.25 . 1 . . . . . . . . 4368 1 880 . 1 1 80 80 PRO HA H 1 4.28 0.03 . 1 . . . . . . . . 4368 1 881 . 1 1 80 80 PRO HB2 H 1 2.23 0.03 . 2 . . . . . . . . 4368 1 882 . 1 1 80 80 PRO HB3 H 1 1.92 0.03 . 2 . . . . . . . . 4368 1 883 . 1 1 80 80 PRO HD2 H 1 3.70 0.03 . 2 . . . . . . . . 4368 1 884 . 1 1 80 80 PRO HD3 H 1 3.48 0.03 . 2 . . . . . . . . 4368 1 885 . 1 1 80 80 PRO HG2 H 1 1.92 0.03 . 1 . . . . . . . . 4368 1 886 . 1 1 80 80 PRO HG3 H 1 1.92 0.03 . 1 . . . . . . . . 4368 1 887 . 1 1 80 80 PRO CA C 13 64.90 0.50 . 1 . . . . . . . . 4368 1 888 . 1 1 80 80 PRO CB C 13 32.10 0.50 . 1 . . . . . . . . 4368 1 889 . 1 1 80 80 PRO CD C 13 50.50 0.50 . 1 . . . . . . . . 4368 1 890 . 1 1 80 80 PRO CG C 13 27.40 0.50 . 1 . . . . . . . . 4368 1 stop_ save_