data_19178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19178 _Entry.Title ; Enteropathogenic Escherichia coli 0111:H- str. 11128 ORF EC0111_1119 similar to bacteriophage lambda ea8.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-18 _Entry.Accession_date 2013-04-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; The structure of this gene product is a hybrid of a homeodomain fold and a helix-strand-strand zinc binding domain. Amino acids 1-15 are ununstructured. The loop of the helix-loop-helix motif from aa. 58-69 is unstructured. Amino acids 95-99 (to the native C-terminus) are unstructured. ; 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.ORCID _Entry_author.Entry_ID 1 Logan Donaldson . W. . . 19178 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19178 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . Donaldson . 19178 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CHCC motif' . 19178 phage . 19178 'putative transcription factor' . 19178 'zinc binding' . 19178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19178 spectral_peak_list 1 19178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 300 19178 '15N chemical shifts' 85 19178 '1H chemical shifts' 480 19178 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 2 . . 2013-12-09 2013-04-18 update BMRB 'update entry citation' 19178 1 . . 2013-06-10 2013-04-18 original author 'original release' 19178 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19179 ; MS1 (ORF PP_3909 from Pseudomonas putida KT2440 encoding a protein similar to bacteriophage lambda ea8.5) ; 19178 PDB 2M7A 'BMRB Entry Tracking System' 19178 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19178 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23672713 _Citation.Full_citation . _Citation.Title ; The Solution Structures of Two Prophage Homologues of the Bacteriophage Ea8.5 Protein Reveal a Newly Discovered Hybrid Homeodomain/Zinc-Finger Fold. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 52 _Citation.Journal_issue 21 _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 3612 _Citation.Page_last 3614 _Citation.Year 2013 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jamie Kwan . J. . . 19178 1 2 Ekaterina Smirnova . . . . 19178 1 3 Shahin Khazai . . . . 19178 1 4 Ferenc Evanics . . . . 19178 1 5 Karen Maxwell . L. . . 19178 1 6 Logan Donaldson . W. . . 19178 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19178 _Assembly.ID 1 _Assembly.Name MS1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 11165.3584 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 MS1 1 $MS1 A . yes native yes no . . 'locus AP010960' 19178 1 2 'Zinc Ions' 2 $entity_ZN A . no native no no . . . 19178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MS1 _Entity.Sf_category entity _Entity.Sf_framecode MS1 _Entity.Entry_ID 19178 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MS1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKRGVEMSIHDLCEDQEQWA MQTLMGSGVLARCRIHNDVI LDSGNDASSAYKLGTYLYQK DNSCNLFNTLTEARDAIKDA YESYCGIDDCPQCSKYIDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'full protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11165.3584 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'locus AP010960' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GenBank 257762509 . 257762509 . . . . . . . . . . . . . . 19178 1 2 no PDB 2M7A . ; Enteropathogenic Escherichia Coli 0111:h- Str. 11128 Orf Ec0111_1119 Similar To Bacteriophage Lambda Ea8.5 ; . . . . . 100.00 101 100.00 100.00 3.45e-66 . . . . 19178 1 3 no DBJ BAI35067 . 'hypothetical protein ECO111_1119 [Escherichia coli O111:H- str. 11128]' . . . . . 100.00 99 100.00 100.00 4.08e-66 . . . . 19178 1 4 no EMBL CDP75716 . 'Putative uncharacterized protein [Escherichia coli D6-117.29]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 5 no EMBL CTS34917 . 'ea8.5 [Escherichia coli]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 6 no EMBL CTS67218 . 'ea8.5 [Escherichia coli]' . . . . . 93.94 93 98.92 98.92 4.29e-60 . . . . 19178 1 7 no EMBL CTS95684 . 'ea8.5 [Escherichia coli]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 8 no EMBL CTT09472 . 'ea8.5 [Escherichia coli]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 9 no GB AIT33958 . 'hypothetical protein LI75_06555 [Escherichia coli FAP1]' . . . . . 93.94 93 98.92 98.92 3.60e-60 . . . . 19178 1 10 no GB AJO84414 . 'hypothetical protein SY51_13695 [Escherichia coli]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 11 no GB EIL04292 . 'hypothetical protein ECO9340_23719 [Escherichia coli O103:H25 str. CVM9340]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 12 no GB ELF56699 . 'hypothetical protein WE1_02893 [Escherichia coli KTE17]' . . . . . 93.94 93 98.92 98.92 2.87e-60 . . . . 19178 1 13 no GB EOV88146 . 'hypothetical protein A1WG_04379 [Escherichia sp. KTE96]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 14 no REF WP_000022061 . 'hypothetical protein [Escherichia coli]' . . . . . 93.94 93 98.92 98.92 6.42e-60 . . . . 19178 1 15 no REF WP_000022062 . 'MULTISPECIES: hypothetical protein [Escherichia]' . . . . . 93.94 93 100.00 100.00 4.03e-61 . . . . 19178 1 16 no REF WP_001579642 . 'hypothetical protein [Escherichia coli]' . . . . . 93.94 93 98.92 98.92 2.87e-60 . . . . 19178 1 17 no REF WP_024231740 . 'hypothetical protein [Escherichia coli]' . . . . . 93.94 93 98.92 98.92 4.63e-60 . . . . 19178 1 18 no REF WP_025653485 . 'hypothetical protein [Escherichia coli]' . . . . . 93.94 93 98.92 98.92 3.60e-60 . . . . 19178 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 1 MET . 19178 1 2 2 LYS . 19178 1 3 3 ARG . 19178 1 4 4 GLY . 19178 1 5 5 VAL . 19178 1 6 6 GLU . 19178 1 7 7 MET . 19178 1 8 8 SER . 19178 1 9 9 ILE . 19178 1 10 10 HIS . 19178 1 11 11 ASP . 19178 1 12 12 LEU . 19178 1 13 13 CYS . 19178 1 14 14 GLU . 19178 1 15 15 ASP . 19178 1 16 16 GLN . 19178 1 17 17 GLU . 19178 1 18 18 GLN . 19178 1 19 19 TRP . 19178 1 20 20 ALA . 19178 1 21 21 MET . 19178 1 22 22 GLN . 19178 1 23 23 THR . 19178 1 24 24 LEU . 19178 1 25 25 MET . 19178 1 26 26 GLY . 19178 1 27 27 SER . 19178 1 28 28 GLY . 19178 1 29 29 VAL . 19178 1 30 30 LEU . 19178 1 31 31 ALA . 19178 1 32 32 ARG . 19178 1 33 33 CYS . 19178 1 34 34 ARG . 19178 1 35 35 ILE . 19178 1 36 36 HIS . 19178 1 37 37 ASN . 19178 1 38 38 ASP . 19178 1 39 39 VAL . 19178 1 40 40 ILE . 19178 1 41 41 LEU . 19178 1 42 42 ASP . 19178 1 43 43 SER . 19178 1 44 44 GLY . 19178 1 45 45 ASN . 19178 1 46 46 ASP . 19178 1 47 47 ALA . 19178 1 48 48 SER . 19178 1 49 49 SER . 19178 1 50 50 ALA . 19178 1 51 51 TYR . 19178 1 52 52 LYS . 19178 1 53 53 LEU . 19178 1 54 54 GLY . 19178 1 55 55 THR . 19178 1 56 56 TYR . 19178 1 57 57 LEU . 19178 1 58 58 TYR . 19178 1 59 59 GLN . 19178 1 60 60 LYS . 19178 1 61 61 ASP . 19178 1 62 62 ASN . 19178 1 63 63 SER . 19178 1 64 64 CYS . 19178 1 65 65 ASN . 19178 1 66 66 LEU . 19178 1 67 67 PHE . 19178 1 68 68 ASN . 19178 1 69 69 THR . 19178 1 70 70 LEU . 19178 1 71 71 THR . 19178 1 72 72 GLU . 19178 1 73 73 ALA . 19178 1 74 74 ARG . 19178 1 75 75 ASP . 19178 1 76 76 ALA . 19178 1 77 77 ILE . 19178 1 78 78 LYS . 19178 1 79 79 ASP . 19178 1 80 80 ALA . 19178 1 81 81 TYR . 19178 1 82 82 GLU . 19178 1 83 83 SER . 19178 1 84 84 TYR . 19178 1 85 85 CYS . 19178 1 86 86 GLY . 19178 1 87 87 ILE . 19178 1 88 88 ASP . 19178 1 89 89 ASP . 19178 1 90 90 CYS . 19178 1 91 91 PRO . 19178 1 92 92 GLN . 19178 1 93 93 CYS . 19178 1 94 94 SER . 19178 1 95 95 LYS . 19178 1 96 96 TYR . 19178 1 97 97 ILE . 19178 1 98 98 ASP . 19178 1 99 99 ASP . 19178 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19178 1 . LYS 2 2 19178 1 . ARG 3 3 19178 1 . GLY 4 4 19178 1 . VAL 5 5 19178 1 . GLU 6 6 19178 1 . MET 7 7 19178 1 . SER 8 8 19178 1 . ILE 9 9 19178 1 . HIS 10 10 19178 1 . ASP 11 11 19178 1 . LEU 12 12 19178 1 . CYS 13 13 19178 1 . GLU 14 14 19178 1 . ASP 15 15 19178 1 . GLN 16 16 19178 1 . GLU 17 17 19178 1 . GLN 18 18 19178 1 . TRP 19 19 19178 1 . ALA 20 20 19178 1 . MET 21 21 19178 1 . GLN 22 22 19178 1 . THR 23 23 19178 1 . LEU 24 24 19178 1 . MET 25 25 19178 1 . GLY 26 26 19178 1 . SER 27 27 19178 1 . GLY 28 28 19178 1 . VAL 29 29 19178 1 . LEU 30 30 19178 1 . ALA 31 31 19178 1 . ARG 32 32 19178 1 . CYS 33 33 19178 1 . ARG 34 34 19178 1 . ILE 35 35 19178 1 . HIS 36 36 19178 1 . ASN 37 37 19178 1 . ASP 38 38 19178 1 . VAL 39 39 19178 1 . ILE 40 40 19178 1 . LEU 41 41 19178 1 . ASP 42 42 19178 1 . SER 43 43 19178 1 . GLY 44 44 19178 1 . ASN 45 45 19178 1 . ASP 46 46 19178 1 . ALA 47 47 19178 1 . SER 48 48 19178 1 . SER 49 49 19178 1 . ALA 50 50 19178 1 . TYR 51 51 19178 1 . LYS 52 52 19178 1 . LEU 53 53 19178 1 . GLY 54 54 19178 1 . THR 55 55 19178 1 . TYR 56 56 19178 1 . LEU 57 57 19178 1 . TYR 58 58 19178 1 . GLN 59 59 19178 1 . LYS 60 60 19178 1 . ASP 61 61 19178 1 . ASN 62 62 19178 1 . SER 63 63 19178 1 . CYS 64 64 19178 1 . ASN 65 65 19178 1 . LEU 66 66 19178 1 . PHE 67 67 19178 1 . ASN 68 68 19178 1 . THR 69 69 19178 1 . LEU 70 70 19178 1 . THR 71 71 19178 1 . GLU 72 72 19178 1 . ALA 73 73 19178 1 . ARG 74 74 19178 1 . ASP 75 75 19178 1 . ALA 76 76 19178 1 . ILE 77 77 19178 1 . LYS 78 78 19178 1 . ASP 79 79 19178 1 . ALA 80 80 19178 1 . TYR 81 81 19178 1 . GLU 82 82 19178 1 . SER 83 83 19178 1 . TYR 84 84 19178 1 . CYS 85 85 19178 1 . GLY 86 86 19178 1 . ILE 87 87 19178 1 . ASP 88 88 19178 1 . ASP 89 89 19178 1 . CYS 90 90 19178 1 . PRO 91 91 19178 1 . GLN 92 92 19178 1 . CYS 93 93 19178 1 . SER 94 94 19178 1 . LYS 95 95 19178 1 . TYR 96 96 19178 1 . ILE 97 97 19178 1 . ASP 98 98 19178 1 . ASP 99 99 19178 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19178 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 19178 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 19178 2 ZN 'Three letter code' 19178 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 1 ZN $chem_comp_ZN 19178 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 19178 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19178 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MS1 . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Bacteria . Escherichia coli O111:H- 11128 . . . . . . . . . EC0111_1119 . 19178 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 19178 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MS1 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'E. coli BL21' . . . . . pGEX4T2 . . 'codon optimized synthetic gene' 19178 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 19178 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 19178 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19178 ZN [Zn++] SMILES CACTVS 3.341 19178 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19178 ZN [Zn+2] SMILES ACDLabs 10.04 19178 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19178 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19178 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 19178 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19178 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19178 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19178 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 MS1 '[U-99% 13C; U-99% 15N]' . . 1 $MS1 . . 0.6 . . mM . . . . 19178 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19178 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19178 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19178 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'all spectra acquired with this condition' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.150 . M 19178 1 pH 7.800 . pH 19178 1 pressure 1.000 . atm 19178 1 temperature 289.000 . K 19178 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19178 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.2 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19178 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19178 1 'restraint calculation' 19178 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19178 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19178 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19178 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19178 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19178 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19178 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19178 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number SN41045 _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19178 _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 spectrometer_1 Varian Varian SN41045 600 . . . 19178 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 19178 _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/HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 3 'cbcaconh (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 5 'hncaco (H[N[ca[CO]]])' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 10 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 11 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 14 '2D CBHD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 15 '2D CBHE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19178 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19178 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19178 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19178 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19178 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_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19178 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC/HMQC' 1 $sample_1 isotropic 19178 1 2 '3D HNCACB' 1 $sample_1 isotropic 19178 1 3 'cbcaconh (H[N[co[{CA|ca[C]}]]])' 1 $sample_1 isotropic 19178 1 4 '3D HNCO' 1 $sample_1 isotropic 19178 1 5 'hncaco (H[N[ca[CO]]])' 1 $sample_1 isotropic 19178 1 6 '3D HBHA(CO)NH' . . . 19178 1 7 '2D 1H-13C HSQC aliphatic' . . . 19178 1 8 '2D 1H-13C HSQC aromatic' . . . 19178 1 9 '3D HCCH-TOCSY' . . . 19178 1 10 '3D H(CCO)NH' . . . 19178 1 11 '3D C(CO)NH' . . . 19178 1 14 '2D CBHD' . . . 19178 1 15 '2D CBHE' . . . 19178 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HE1 H 1 2.058 0.03 . 1 . . 375 . . 1 MET HE1 . 19178 1 2 . 1 1 1 1 MET HE2 H 1 2.058 0.03 . 1 . . 375 . . 1 MET HE2 . 19178 1 3 . 1 1 1 1 MET HE3 H 1 2.058 0.03 . 1 . . 375 . . 1 MET HE3 . 19178 1 4 . 1 1 1 1 MET CE C 13 16.839 0.20 . 1 . . 374 . . 1 MET CE . 19178 1 5 . 1 1 4 4 GLY H H 1 8.514 0.03 . 1 . . 12 . . 4 GLY H . 19178 1 6 . 1 1 4 4 GLY N N 15 110.601 0.10 . 1 . . 11 . . 4 GLY N . 19178 1 7 . 1 1 5 5 VAL H H 1 8.028 0.03 . 1 . . 98 . . 5 VAL H . 19178 1 8 . 1 1 5 5 VAL HG11 H 1 0.926 0.03 . 2 . . 392 . . 5 VAL HG11 . 19178 1 9 . 1 1 5 5 VAL HG12 H 1 0.926 0.03 . 2 . . 392 . . 5 VAL HG12 . 19178 1 10 . 1 1 5 5 VAL HG13 H 1 0.926 0.03 . 2 . . 392 . . 5 VAL HG13 . 19178 1 11 . 1 1 5 5 VAL HG21 H 1 0.915 0.03 . 2 . . 390 . . 5 VAL HG21 . 19178 1 12 . 1 1 5 5 VAL HG22 H 1 0.915 0.03 . 2 . . 390 . . 5 VAL HG22 . 19178 1 13 . 1 1 5 5 VAL HG23 H 1 0.915 0.03 . 2 . . 390 . . 5 VAL HG23 . 19178 1 14 . 1 1 5 5 VAL CG1 C 13 21.114 0.20 . 2 . . 391 . . 5 VAL CG1 . 19178 1 15 . 1 1 5 5 VAL CG2 C 13 20.331 0.20 . 2 . . 389 . . 5 VAL CG2 . 19178 1 16 . 1 1 5 5 VAL N N 15 119.058 0.10 . 1 . . 97 . . 5 VAL N . 19178 1 17 . 1 1 6 6 GLU H H 1 8.576 0.03 . 1 . . 121 . . 6 GLU H . 19178 1 18 . 1 1 6 6 GLU N N 15 124.028 0.10 . 1 . . 120 . . 6 GLU N . 19178 1 19 . 1 1 7 7 MET H H 1 8.354 0.03 . 1 . . 134 . . 7 MET H . 19178 1 20 . 1 1 7 7 MET N N 15 121.533 0.10 . 1 . . 133 . . 7 MET N . 19178 1 21 . 1 1 8 8 SER H H 1 8.475 0.03 . 1 . . 101 . . 8 SER H . 19178 1 22 . 1 1 8 8 SER N N 15 117.557 0.10 . 1 . . 102 . . 8 SER N . 19178 1 23 . 1 1 9 9 ILE H H 1 8.169 0.03 . 1 . . 128 . . 9 ILE H . 19178 1 24 . 1 1 9 9 ILE HG21 H 1 0.815 0.03 . 1 . . 646 . . 9 ILE HG21 . 19178 1 25 . 1 1 9 9 ILE HG22 H 1 0.815 0.03 . 1 . . 646 . . 9 ILE HG22 . 19178 1 26 . 1 1 9 9 ILE HG23 H 1 0.815 0.03 . 1 . . 646 . . 9 ILE HG23 . 19178 1 27 . 1 1 9 9 ILE HD11 H 1 0.808 0.03 . 1 . . 648 . . 9 ILE HD11 . 19178 1 28 . 1 1 9 9 ILE HD12 H 1 0.808 0.03 . 1 . . 648 . . 9 ILE HD12 . 19178 1 29 . 1 1 9 9 ILE HD13 H 1 0.808 0.03 . 1 . . 648 . . 9 ILE HD13 . 19178 1 30 . 1 1 9 9 ILE CA C 13 61.957 0.20 . 1 . . 640 . . 9 ILE CA . 19178 1 31 . 1 1 9 9 ILE CB C 13 38.522 0.20 . 1 . . 641 . . 9 ILE CB . 19178 1 32 . 1 1 9 9 ILE CG1 C 13 27.221 0.20 . 1 . . 642 . . 9 ILE CG1 . 19178 1 33 . 1 1 9 9 ILE CG2 C 13 17.375 0.20 . 1 . . 645 . . 9 ILE CG2 . 19178 1 34 . 1 1 9 9 ILE CD1 C 13 13.129 0.20 . 1 . . 647 . . 9 ILE CD1 . 19178 1 35 . 1 1 9 9 ILE N N 15 121.943 0.10 . 1 . . 129 . . 9 ILE N . 19178 1 36 . 1 1 10 10 HIS H H 1 8.570 0.03 . 1 . . 124 . . 10 HIS H . 19178 1 37 . 1 1 10 10 HIS HA H 1 3.821 0.03 . 1 . . 541 . . 10 HIS HA . 19178 1 38 . 1 1 10 10 HIS HD2 H 1 6.968 0.03 . 1 . . 588 . . 10 HIS HD2 . 19178 1 39 . 1 1 10 10 HIS HE1 H 1 7.689 0.03 . 1 . . 635 . . 10 HIS HE1 . 19178 1 40 . 1 1 10 10 HIS C C 13 174.068 0.20 . 1 . . 305 . . 10 HIS C . 19178 1 41 . 1 1 10 10 HIS CA C 13 56.332 0.20 . 1 . . 319 . . 10 HIS CA . 19178 1 42 . 1 1 10 10 HIS CB C 13 29.901 0.20 . 1 . . 320 . . 10 HIS CB . 19178 1 43 . 1 1 10 10 HIS CD2 C 13 119.994 0.20 . 1 . . 589 . . 10 HIS CD2 . 19178 1 44 . 1 1 10 10 HIS CE1 C 13 138.311 0.20 . 1 . . 598 . . 10 HIS CE1 . 19178 1 45 . 1 1 10 10 HIS N N 15 125.530 0.10 . 1 . . 125 . . 10 HIS N . 19178 1 46 . 1 1 16 16 GLN HA H 1 4.330 0.03 . 1 . . 566 . A 16 GLN HA . 19178 1 47 . 1 1 17 17 GLU H H 1 8.422 0.03 . 1 . . 142 . A 17 GLU H . 19178 1 48 . 1 1 17 17 GLU HA H 1 4.329 0.03 . 1 . . 567 . A 17 GLU HA . 19178 1 49 . 1 1 17 17 GLU HB2 H 1 2.187 0.03 . 2 . . 568 . A 17 GLU HB2 . 19178 1 50 . 1 1 17 17 GLU HB3 H 1 2.178 0.03 . 2 . . 569 . A 17 GLU HB3 . 19178 1 51 . 1 1 17 17 GLU HG2 H 1 2.322 0.03 . 2 . . 571 . A 17 GLU HG2 . 19178 1 52 . 1 1 17 17 GLU HG3 H 1 2.417 0.03 . 2 . . 570 . A 17 GLU HG3 . 19178 1 53 . 1 1 17 17 GLU N N 15 119.126 0.10 . 1 . . 141 . A 17 GLU N . 19178 1 54 . 1 1 18 18 GLN H H 1 8.729 0.03 . 1 . . 110 . A 18 GLN H . 19178 1 55 . 1 1 18 18 GLN HA H 1 4.081 0.03 . 1 . . 747 . A 18 GLN HA . 19178 1 56 . 1 1 18 18 GLN HB2 H 1 2.247 0.03 . 2 . . 658 . A 18 GLN HB2 . 19178 1 57 . 1 1 18 18 GLN HB3 H 1 2.233 0.03 . 2 . . 656 . A 18 GLN HB3 . 19178 1 58 . 1 1 18 18 GLN HG2 H 1 2.053 0.03 . 1 . . 659 . A 18 GLN HG2 . 19178 1 59 . 1 1 18 18 GLN HG3 H 1 2.053 0.03 . 1 . . 657 . A 18 GLN HG3 . 19178 1 60 . 1 1 18 18 GLN N N 15 120.450 0.10 . 1 . . 109 . A 18 GLN N . 19178 1 61 . 1 1 19 19 TRP H H 1 8.561 0.03 . 1 . . 653 . A 19 TRP H . 19178 1 62 . 1 1 19 19 TRP HA H 1 4.125 0.03 . 1 . . 572 . A 19 TRP HA . 19178 1 63 . 1 1 19 19 TRP HB2 H 1 3.351 0.03 . 2 . . 655 . A 19 TRP HB2 . 19178 1 64 . 1 1 19 19 TRP HB3 H 1 3.622 0.03 . 2 . . 654 . A 19 TRP HB3 . 19178 1 65 . 1 1 19 19 TRP HD1 H 1 7.441 0.03 . 1 . . 585 . A 19 TRP HD1 . 19178 1 66 . 1 1 19 19 TRP HE1 H 1 10.133 0.03 . 1 . . 1 . A 19 TRP HE1 . 19178 1 67 . 1 1 19 19 TRP HE3 H 1 7.541 0.03 . 1 . . 583 . A 19 TRP HE3 . 19178 1 68 . 1 1 19 19 TRP HZ2 H 1 7.589 0.03 . 1 . . 581 . A 19 TRP HZ2 . 19178 1 69 . 1 1 19 19 TRP HZ3 H 1 6.932 0.03 . 1 . . 590 . A 19 TRP HZ3 . 19178 1 70 . 1 1 19 19 TRP HH2 H 1 6.918 0.03 . 1 . . 592 . A 19 TRP HH2 . 19178 1 71 . 1 1 19 19 TRP C C 13 179.400 0.20 . 1 . . 346 . A 19 TRP C . 19178 1 72 . 1 1 19 19 TRP CA C 13 62.361 0.20 . 1 . . 349 . A 19 TRP CA . 19178 1 73 . 1 1 19 19 TRP CB C 13 29.938 0.20 . 1 . . 430 . A 19 TRP CB . 19178 1 74 . 1 1 19 19 TRP CD1 C 13 128.105 0.20 . 1 . . 584 . A 19 TRP CD1 . 19178 1 75 . 1 1 19 19 TRP CE3 C 13 120.124 0.20 . 1 . . 582 . A 19 TRP CE3 . 19178 1 76 . 1 1 19 19 TRP CZ2 C 13 114.082 0.20 . 1 . . 580 . A 19 TRP CZ2 . 19178 1 77 . 1 1 19 19 TRP CZ3 C 13 122.183 0.20 . 1 . . 591 . A 19 TRP CZ3 . 19178 1 78 . 1 1 19 19 TRP CH2 C 13 123.991 0.20 . 1 . . 593 . A 19 TRP CH2 . 19178 1 79 . 1 1 19 19 TRP N N 15 121.902 0.10 . 1 . . 113 . A 19 TRP N . 19178 1 80 . 1 1 19 19 TRP NE1 N 15 128.878 0.10 . 1 . . 2 . A 19 TRP NE1 . 19178 1 81 . 1 1 20 20 ALA H H 1 8.828 0.03 . 1 . . 30 . A 20 ALA H . 19178 1 82 . 1 1 20 20 ALA HA H 1 3.815 0.03 . 1 . . 573 . A 20 ALA HA . 19178 1 83 . 1 1 20 20 ALA HB1 H 1 1.658 0.03 . 1 . . 378 . A 20 ALA HB1 . 19178 1 84 . 1 1 20 20 ALA HB2 H 1 1.658 0.03 . 1 . . 378 . A 20 ALA HB2 . 19178 1 85 . 1 1 20 20 ALA HB3 H 1 1.658 0.03 . 1 . . 378 . A 20 ALA HB3 . 19178 1 86 . 1 1 20 20 ALA C C 13 180.433 0.20 . 1 . . 345 . A 20 ALA C . 19178 1 87 . 1 1 20 20 ALA CA C 13 55.619 0.20 . 1 . . 348 . A 20 ALA CA . 19178 1 88 . 1 1 20 20 ALA CB C 13 18.474 0.20 . 1 . . 347 . A 20 ALA CB . 19178 1 89 . 1 1 20 20 ALA N N 15 122.759 0.10 . 1 . . 29 . A 20 ALA N . 19178 1 90 . 1 1 21 21 MET H H 1 8.702 0.03 . 1 . . 22 . A 21 MET H . 19178 1 91 . 1 1 21 21 MET HA H 1 4.479 0.03 . 1 . . 574 . A 21 MET HA . 19178 1 92 . 1 1 21 21 MET HB2 H 1 2.032 0.03 . 1 . . 665 . A 21 MET HB2 . 19178 1 93 . 1 1 21 21 MET HG3 H 1 2.266 0.03 . 1 . . 671 . A 21 MET HG3 . 19178 1 94 . 1 1 21 21 MET HE1 H 1 1.700 0.03 . 1 . . 394 . A 21 MET HE1 . 19178 1 95 . 1 1 21 21 MET HE2 H 1 1.700 0.03 . 1 . . 394 . A 21 MET HE2 . 19178 1 96 . 1 1 21 21 MET HE3 H 1 1.700 0.03 . 1 . . 394 . A 21 MET HE3 . 19178 1 97 . 1 1 21 21 MET C C 13 178.744 0.20 . 1 . . 344 . A 21 MET C . 19178 1 98 . 1 1 21 21 MET CA C 13 56.778 0.20 . 1 . . 662 . A 21 MET CA . 19178 1 99 . 1 1 21 21 MET CB C 13 29.956 0.20 . 1 . . 350 . A 21 MET CB . 19178 1 100 . 1 1 21 21 MET CE C 13 15.913 0.20 . 1 . . 393 . A 21 MET CE . 19178 1 101 . 1 1 21 21 MET N N 15 117.474 0.10 . 1 . . 21 . A 21 MET N . 19178 1 102 . 1 1 22 22 GLN H H 1 8.531 0.03 . 1 . . 167 . A 22 GLN H . 19178 1 103 . 1 1 22 22 GLN HA H 1 4.025 0.03 . 1 . . 575 . A 22 GLN HA . 19178 1 104 . 1 1 22 22 GLN HB2 H 1 2.033 0.03 . 2 . . 704 . A 22 GLN HB2 . 19178 1 105 . 1 1 22 22 GLN HB3 H 1 2.170 0.03 . 2 . . 703 . A 22 GLN HB3 . 19178 1 106 . 1 1 22 22 GLN HG2 H 1 2.464 0.03 . 2 . . 705 . A 22 GLN HG2 . 19178 1 107 . 1 1 22 22 GLN HG3 H 1 2.396 0.03 . 2 . . 576 . A 22 GLN HG3 . 19178 1 108 . 1 1 22 22 GLN HE21 H 1 7.454 0.03 . 1 . . 157 . A 22 GLN HE21 . 19178 1 109 . 1 1 22 22 GLN HE22 H 1 6.930 0.03 . 1 . . 158 . A 22 GLN HE22 . 19178 1 110 . 1 1 22 22 GLN C C 13 180.104 0.20 . 1 . . 343 . A 22 GLN C . 19178 1 111 . 1 1 22 22 GLN CA C 13 58.872 0.20 . 1 . . 352 . A 22 GLN CA . 19178 1 112 . 1 1 22 22 GLN CB C 13 27.880 0.20 . 1 . . 351 . A 22 GLN CB . 19178 1 113 . 1 1 22 22 GLN CG C 13 34.163 0.20 . 1 . . 429 . A 22 GLN CG . 19178 1 114 . 1 1 22 22 GLN N N 15 119.738 0.10 . 1 . . 166 . A 22 GLN N . 19178 1 115 . 1 1 22 22 GLN NE2 N 15 111.834 0.10 . 1 . . 156 . A 22 GLN NE2 . 19178 1 116 . 1 1 23 23 THR H H 1 7.752 0.03 . 1 . . 71 . A 23 THR H . 19178 1 117 . 1 1 23 23 THR HA H 1 3.715 0.03 . 1 . . 577 . A 23 THR HA . 19178 1 118 . 1 1 23 23 THR HB H 1 3.858 0.03 . 1 . . 752 . A 23 THR HB . 19178 1 119 . 1 1 23 23 THR HG21 H 1 0.636 0.03 . 1 . . 384 . A 23 THR HG21 . 19178 1 120 . 1 1 23 23 THR HG22 H 1 0.636 0.03 . 1 . . 384 . A 23 THR HG22 . 19178 1 121 . 1 1 23 23 THR HG23 H 1 0.636 0.03 . 1 . . 384 . A 23 THR HG23 . 19178 1 122 . 1 1 23 23 THR C C 13 177.477 0.20 . 1 . . 342 . A 23 THR C . 19178 1 123 . 1 1 23 23 THR CA C 13 66.380 0.20 . 1 . . 353 . A 23 THR CA . 19178 1 124 . 1 1 23 23 THR CB C 13 67.579 0.20 . 1 . . 706 . A 23 THR CB . 19178 1 125 . 1 1 23 23 THR CG2 C 13 22.043 0.20 . 1 . . 383 . A 23 THR CG2 . 19178 1 126 . 1 1 23 23 THR N N 15 117.049 0.10 . 1 . . 72 . A 23 THR N . 19178 1 127 . 1 1 24 24 LEU H H 1 7.886 0.03 . 1 . . 47 . A 24 LEU H . 19178 1 128 . 1 1 24 24 LEU HA H 1 3.731 0.03 . 1 . . 578 . A 24 LEU HA . 19178 1 129 . 1 1 24 24 LEU HB3 H 1 1.547 0.03 . 1 . . 710 . A 24 LEU HB3 . 19178 1 130 . 1 1 24 24 LEU HD11 H 1 0.467 0.03 . 2 . . 386 . A 24 LEU HD11 . 19178 1 131 . 1 1 24 24 LEU HD12 H 1 0.467 0.03 . 2 . . 386 . A 24 LEU HD12 . 19178 1 132 . 1 1 24 24 LEU HD13 H 1 0.467 0.03 . 2 . . 386 . A 24 LEU HD13 . 19178 1 133 . 1 1 24 24 LEU HD21 H 1 0.513 0.03 . 2 . . 745 . A 24 LEU HD21 . 19178 1 134 . 1 1 24 24 LEU HD22 H 1 0.513 0.03 . 2 . . 745 . A 24 LEU HD22 . 19178 1 135 . 1 1 24 24 LEU HD23 H 1 0.513 0.03 . 2 . . 745 . A 24 LEU HD23 . 19178 1 136 . 1 1 24 24 LEU C C 13 178.544 0.20 . 1 . . 341 . A 24 LEU C . 19178 1 137 . 1 1 24 24 LEU CA C 13 58.882 0.20 . 1 . . 333 . A 24 LEU CA . 19178 1 138 . 1 1 24 24 LEU CB C 13 41.550 0.20 . 1 . . 428 . A 24 LEU CB . 19178 1 139 . 1 1 24 24 LEU CD1 C 13 25.518 0.20 . 2 . . 385 . A 24 LEU CD1 . 19178 1 140 . 1 1 24 24 LEU CD2 C 13 22.728 0.20 . 2 . . 744 . A 24 LEU CD2 . 19178 1 141 . 1 1 24 24 LEU N N 15 125.735 0.10 . 1 . . 48 . A 24 LEU N . 19178 1 142 . 1 1 25 25 MET H H 1 8.619 0.03 . 1 . . 106 . A 25 MET H . 19178 1 143 . 1 1 25 25 MET HA H 1 4.717 0.03 . 1 . . 579 . A 25 MET HA . 19178 1 144 . 1 1 25 25 MET HB2 H 1 2.522 0.03 . 2 . . 668 . A 25 MET HB2 . 19178 1 145 . 1 1 25 25 MET HB3 H 1 2.621 0.03 . 2 . . 661 . A 25 MET HB3 . 19178 1 146 . 1 1 25 25 MET HG2 H 1 2.078 0.03 . 2 . . 670 . A 25 MET HG2 . 19178 1 147 . 1 1 25 25 MET HG3 H 1 2.012 0.03 . 2 . . 669 . A 25 MET HG3 . 19178 1 148 . 1 1 25 25 MET HE1 H 1 1.832 0.03 . 1 . . 373 . A 25 MET HE1 . 19178 1 149 . 1 1 25 25 MET HE2 H 1 1.832 0.03 . 1 . . 373 . A 25 MET HE2 . 19178 1 150 . 1 1 25 25 MET HE3 H 1 1.832 0.03 . 1 . . 373 . A 25 MET HE3 . 19178 1 151 . 1 1 25 25 MET C C 13 181.465 0.20 . 1 . . 340 . A 25 MET C . 19178 1 152 . 1 1 25 25 MET CA C 13 55.604 0.20 . 1 . . 667 . A 25 MET CA . 19178 1 153 . 1 1 25 25 MET CB C 13 32.071 0.20 . 1 . . 663 . A 25 MET CB . 19178 1 154 . 1 1 25 25 MET CG C 13 33.049 0.20 . 1 . . 664 . A 25 MET CG . 19178 1 155 . 1 1 25 25 MET CE C 13 18.321 0.20 . 1 . . 372 . A 25 MET CE . 19178 1 156 . 1 1 25 25 MET N N 15 118.622 0.10 . 1 . . 105 . A 25 MET N . 19178 1 157 . 1 1 26 26 GLY H H 1 8.953 0.03 . 1 . . 9 . A 26 GLY H . 19178 1 158 . 1 1 26 26 GLY HA2 H 1 3.759 0.03 . 2 . . 565 . A 26 GLY HA2 . 19178 1 159 . 1 1 26 26 GLY HA3 H 1 3.912 0.03 . 2 . . 564 . A 26 GLY HA3 . 19178 1 160 . 1 1 26 26 GLY C C 13 174.662 0.20 . 1 . . 339 . A 26 GLY C . 19178 1 161 . 1 1 26 26 GLY CA C 13 46.788 0.20 . 1 . . 332 . A 26 GLY CA . 19178 1 162 . 1 1 26 26 GLY N N 15 110.755 0.10 . 1 . . 10 . A 26 GLY N . 19178 1 163 . 1 1 27 27 SER H H 1 7.335 0.03 . 1 . . 68 . A 27 SER H . 19178 1 164 . 1 1 27 27 SER HA H 1 4.422 0.03 . 1 . . 561 . A 27 SER HA . 19178 1 165 . 1 1 27 27 SER HB2 H 1 3.795 0.03 . 2 . . 563 . A 27 SER HB2 . 19178 1 166 . 1 1 27 27 SER HB3 H 1 3.779 0.03 . 2 . . 562 . A 27 SER HB3 . 19178 1 167 . 1 1 27 27 SER C C 13 175.612 0.20 . 1 . . 338 . A 27 SER C . 19178 1 168 . 1 1 27 27 SER CA C 13 58.309 0.20 . 1 . . 176 . A 27 SER CA . 19178 1 169 . 1 1 27 27 SER CB C 13 64.423 0.20 . 1 . . 331 . A 27 SER CB . 19178 1 170 . 1 1 27 27 SER N N 15 109.977 0.10 . 1 . . 67 . A 27 SER N . 19178 1 171 . 1 1 28 28 GLY H H 1 7.536 0.03 . 1 . . 65 . A 28 GLY H . 19178 1 172 . 1 1 28 28 GLY HA2 H 1 3.839 0.03 . 2 . . 560 . A 28 GLY HA2 . 19178 1 173 . 1 1 28 28 GLY HA3 H 1 4.114 0.03 . 2 . . 559 . A 28 GLY HA3 . 19178 1 174 . 1 1 28 28 GLY C C 13 174.029 0.20 . 1 . . 337 . A 28 GLY C . 19178 1 175 . 1 1 28 28 GLY CA C 13 45.371 0.20 . 1 . . 328 . A 28 GLY CA . 19178 1 176 . 1 1 28 28 GLY N N 15 110.105 0.10 . 1 . . 66 . A 28 GLY N . 19178 1 177 . 1 1 29 29 VAL H H 1 7.738 0.03 . 1 . . 82 . A 29 VAL H . 19178 1 178 . 1 1 29 29 VAL HA H 1 4.720 0.03 . 1 . . 683 . A 29 VAL HA . 19178 1 179 . 1 1 29 29 VAL HB H 1 1.909 0.03 . 1 . . 684 . A 29 VAL HB . 19178 1 180 . 1 1 29 29 VAL HG11 H 1 0.871 0.03 . 2 . . 723 . A 29 VAL HG11 . 19178 1 181 . 1 1 29 29 VAL HG12 H 1 0.871 0.03 . 2 . . 723 . A 29 VAL HG12 . 19178 1 182 . 1 1 29 29 VAL HG13 H 1 0.871 0.03 . 2 . . 723 . A 29 VAL HG13 . 19178 1 183 . 1 1 29 29 VAL HG21 H 1 0.852 0.03 . 2 . . 722 . A 29 VAL HG21 . 19178 1 184 . 1 1 29 29 VAL HG22 H 1 0.852 0.03 . 2 . . 722 . A 29 VAL HG22 . 19178 1 185 . 1 1 29 29 VAL HG23 H 1 0.852 0.03 . 2 . . 722 . A 29 VAL HG23 . 19178 1 186 . 1 1 29 29 VAL C C 13 177.149 0.20 . 1 . . 336 . A 29 VAL C . 19178 1 187 . 1 1 29 29 VAL CA C 13 66.474 0.20 . 1 . . 329 . A 29 VAL CA . 19178 1 188 . 1 1 29 29 VAL CB C 13 32.694 0.20 . 1 . . 330 . A 29 VAL CB . 19178 1 189 . 1 1 29 29 VAL CG1 C 13 24.841 0.20 . 2 . . 724 . A 29 VAL CG1 . 19178 1 190 . 1 1 29 29 VAL CG2 C 13 21.971 0.20 . 2 . . 721 . A 29 VAL CG2 . 19178 1 191 . 1 1 29 29 VAL N N 15 121.444 0.10 . 1 . . 81 . A 29 VAL N . 19178 1 192 . 1 1 30 30 LEU H H 1 7.090 0.03 . 1 . . 681 . A 30 LEU H . 19178 1 193 . 1 1 30 30 LEU HA H 1 5.349 0.03 . 1 . . 556 . A 30 LEU HA . 19178 1 194 . 1 1 30 30 LEU HB2 H 1 1.270 0.03 . 2 . . 557 . A 30 LEU HB2 . 19178 1 195 . 1 1 30 30 LEU HB3 H 1 1.297 0.03 . 2 . . 558 . A 30 LEU HB3 . 19178 1 196 . 1 1 30 30 LEU HD11 H 1 1.045 0.03 . 2 . . 672 . A 30 LEU HD11 . 19178 1 197 . 1 1 30 30 LEU HD12 H 1 1.045 0.03 . 2 . . 672 . A 30 LEU HD12 . 19178 1 198 . 1 1 30 30 LEU HD13 H 1 1.045 0.03 . 2 . . 672 . A 30 LEU HD13 . 19178 1 199 . 1 1 30 30 LEU HD21 H 1 0.994 0.03 . 2 . . 626 . A 30 LEU HD21 . 19178 1 200 . 1 1 30 30 LEU HD22 H 1 0.994 0.03 . 2 . . 626 . A 30 LEU HD22 . 19178 1 201 . 1 1 30 30 LEU HD23 H 1 0.994 0.03 . 2 . . 626 . A 30 LEU HD23 . 19178 1 202 . 1 1 30 30 LEU C C 13 174.427 0.20 . 1 . . 335 . A 30 LEU C . 19178 1 203 . 1 1 30 30 LEU CA C 13 52.231 0.20 . 1 . . 327 . A 30 LEU CA . 19178 1 204 . 1 1 30 30 LEU CB C 13 43.525 0.20 . 1 . . 427 . A 30 LEU CB . 19178 1 205 . 1 1 30 30 LEU CD1 C 13 22.250 0.20 . 2 . . 718 . A 30 LEU CD1 . 19178 1 206 . 1 1 30 30 LEU CD2 C 13 25.458 0.20 . 2 . . 625 . A 30 LEU CD2 . 19178 1 207 . 1 1 30 30 LEU N N 15 115.594 0.10 . 1 . . 682 . A 30 LEU N . 19178 1 208 . 1 1 31 31 ALA H H 1 8.981 0.03 . 1 . . 26 . A 31 ALA H . 19178 1 209 . 1 1 31 31 ALA HA H 1 4.539 0.03 . 1 . . 554 . A 31 ALA HA . 19178 1 210 . 1 1 31 31 ALA HB1 H 1 1.275 0.03 . 1 . . 555 . A 31 ALA HB1 . 19178 1 211 . 1 1 31 31 ALA HB2 H 1 1.275 0.03 . 1 . . 555 . A 31 ALA HB2 . 19178 1 212 . 1 1 31 31 ALA HB3 H 1 1.275 0.03 . 1 . . 555 . A 31 ALA HB3 . 19178 1 213 . 1 1 31 31 ALA C C 13 175.130 0.20 . 1 . . 334 . A 31 ALA C . 19178 1 214 . 1 1 31 31 ALA CA C 13 50.963 0.20 . 1 . . 312 . A 31 ALA CA . 19178 1 215 . 1 1 31 31 ALA CB C 13 22.314 0.20 . 1 . . 311 . A 31 ALA CB . 19178 1 216 . 1 1 31 31 ALA N N 15 122.020 0.10 . 1 . . 25 . A 31 ALA N . 19178 1 217 . 1 1 32 32 ARG H H 1 8.223 0.03 . 1 . . 96 . A 32 ARG H . 19178 1 218 . 1 1 32 32 ARG HA H 1 5.342 0.03 . 1 . . 553 . A 32 ARG HA . 19178 1 219 . 1 1 32 32 ARG C C 13 178.051 0.20 . 1 . . 309 . A 32 ARG C . 19178 1 220 . 1 1 32 32 ARG CA C 13 54.543 0.20 . 1 . . 310 . A 32 ARG CA . 19178 1 221 . 1 1 32 32 ARG CB C 13 31.485 0.20 . 1 . . 426 . A 32 ARG CB . 19178 1 222 . 1 1 32 32 ARG CG C 13 28.852 0.20 . 1 . . 425 . A 32 ARG CG . 19178 1 223 . 1 1 32 32 ARG CD C 13 42.584 0.20 . 1 . . 424 . A 32 ARG CD . 19178 1 224 . 1 1 32 32 ARG N N 15 118.606 0.10 . 1 . . 95 . A 32 ARG N . 19178 1 225 . 1 1 33 33 CYS H H 1 8.314 0.03 . 1 . . 58 . A 33 CYS H . 19178 1 226 . 1 1 33 33 CYS HA H 1 4.117 0.03 . 1 . . 551 . A 33 CYS HA . 19178 1 227 . 1 1 33 33 CYS HB3 H 1 2.771 0.03 . 1 . . 552 . A 33 CYS HB3 . 19178 1 228 . 1 1 33 33 CYS C C 13 175.978 0.20 . 1 . . 308 . A 33 CYS C . 19178 1 229 . 1 1 33 33 CYS CA C 13 60.620 0.20 . 1 . . 314 . A 33 CYS CA . 19178 1 230 . 1 1 33 33 CYS CB C 13 27.213 0.20 . 1 . . 313 . A 33 CYS CB . 19178 1 231 . 1 1 33 33 CYS N N 15 125.750 0.10 . 1 . . 57 . A 33 CYS N . 19178 1 232 . 1 1 34 34 ARG H H 1 8.578 0.03 . 1 . . 38 . A 34 ARG H . 19178 1 233 . 1 1 34 34 ARG HA H 1 3.926 0.03 . 1 . . 544 . A 34 ARG HA . 19178 1 234 . 1 1 34 34 ARG HB2 H 1 1.820 0.03 . 2 . . 545 . A 34 ARG HB2 . 19178 1 235 . 1 1 34 34 ARG HB3 H 1 1.838 0.03 . 2 . . 546 . A 34 ARG HB3 . 19178 1 236 . 1 1 34 34 ARG HG2 H 1 1.681 0.03 . 2 . . 548 . A 34 ARG HG2 . 19178 1 237 . 1 1 34 34 ARG HG3 H 1 1.669 0.03 . 2 . . 547 . A 34 ARG HG3 . 19178 1 238 . 1 1 34 34 ARG HD2 H 1 3.179 0.03 . 2 . . 549 . A 34 ARG HD2 . 19178 1 239 . 1 1 34 34 ARG HD3 H 1 3.205 0.03 . 2 . . 550 . A 34 ARG HD3 . 19178 1 240 . 1 1 34 34 ARG C C 13 176.565 0.20 . 1 . . 307 . A 34 ARG C . 19178 1 241 . 1 1 34 34 ARG CA C 13 58.719 0.20 . 1 . . 316 . A 34 ARG CA . 19178 1 242 . 1 1 34 34 ARG CB C 13 30.159 0.20 . 1 . . 315 . A 34 ARG CB . 19178 1 243 . 1 1 34 34 ARG CG C 13 27.441 0.20 . 1 . . 422 . A 34 ARG CG . 19178 1 244 . 1 1 34 34 ARG CD C 13 43.243 0.20 . 1 . . 423 . A 34 ARG CD . 19178 1 245 . 1 1 34 34 ARG N N 15 128.053 0.10 . 1 . . 37 . A 34 ARG N . 19178 1 246 . 1 1 35 35 ILE H H 1 8.932 0.03 . 1 . . 28 . A 35 ILE H . 19178 1 247 . 1 1 35 35 ILE HA H 1 3.843 0.03 . 1 . . 542 . A 35 ILE HA . 19178 1 248 . 1 1 35 35 ILE HB H 1 1.229 0.03 . 1 . . 543 . A 35 ILE HB . 19178 1 249 . 1 1 35 35 ILE HG21 H 1 0.175 0.03 . 1 . . 367 . A 35 ILE HG21 . 19178 1 250 . 1 1 35 35 ILE HG22 H 1 0.175 0.03 . 1 . . 367 . A 35 ILE HG22 . 19178 1 251 . 1 1 35 35 ILE HG23 H 1 0.175 0.03 . 1 . . 367 . A 35 ILE HG23 . 19178 1 252 . 1 1 35 35 ILE HD11 H 1 0.721 0.03 . 1 . . 359 . A 35 ILE HD11 . 19178 1 253 . 1 1 35 35 ILE HD12 H 1 0.721 0.03 . 1 . . 359 . A 35 ILE HD12 . 19178 1 254 . 1 1 35 35 ILE HD13 H 1 0.721 0.03 . 1 . . 359 . A 35 ILE HD13 . 19178 1 255 . 1 1 35 35 ILE C C 13 176.028 0.20 . 1 . . 306 . A 35 ILE C . 19178 1 256 . 1 1 35 35 ILE CA C 13 62.035 0.20 . 1 . . 317 . A 35 ILE CA . 19178 1 257 . 1 1 35 35 ILE CB C 13 39.125 0.20 . 1 . . 318 . A 35 ILE CB . 19178 1 258 . 1 1 35 35 ILE CG1 C 13 27.901 0.20 . 1 . . 421 . A 35 ILE CG1 . 19178 1 259 . 1 1 35 35 ILE CG2 C 13 16.424 0.20 . 1 . . 366 . A 35 ILE CG2 . 19178 1 260 . 1 1 35 35 ILE CD1 C 13 11.756 0.20 . 1 . . 358 . A 35 ILE CD1 . 19178 1 261 . 1 1 35 35 ILE N N 15 122.502 0.10 . 1 . . 27 . A 35 ILE N . 19178 1 262 . 1 1 36 36 HIS H H 1 8.078 0.03 . 1 . . 131 . A 36 HIS H . 19178 1 263 . 1 1 36 36 HIS HA H 1 4.569 0.03 . 1 . . 736 . A 36 HIS HA . 19178 1 264 . 1 1 36 36 HIS HB2 H 1 3.127 0.03 . 2 . . 734 . A 36 HIS HB2 . 19178 1 265 . 1 1 36 36 HIS HB3 H 1 2.969 0.03 . 2 . . 735 . A 36 HIS HB3 . 19178 1 266 . 1 1 36 36 HIS HD2 H 1 7.176 0.03 . 1 . . 587 . A 36 HIS HD2 . 19178 1 267 . 1 1 36 36 HIS HE1 H 1 7.689 0.03 . 1 . . 597 . A 36 HIS HE1 . 19178 1 268 . 1 1 36 36 HIS CB C 13 31.187 0.20 . 1 . . 594 . A 36 HIS CB . 19178 1 269 . 1 1 36 36 HIS CD2 C 13 119.096 0.20 . 1 . . 586 . A 36 HIS CD2 . 19178 1 270 . 1 1 36 36 HIS CE1 C 13 138.820 0.20 . 1 . . 600 . A 36 HIS CE1 . 19178 1 271 . 1 1 36 36 HIS N N 15 121.974 0.10 . 1 . . 130 . A 36 HIS N . 19178 1 272 . 1 1 37 37 ASN H H 1 8.386 0.03 . 1 . . 144 . A 37 ASN H . 19178 1 273 . 1 1 37 37 ASN HA H 1 4.399 0.03 . 1 . . 538 . A 37 ASN HA . 19178 1 274 . 1 1 37 37 ASN HB2 H 1 2.681 0.03 . 2 . . 540 . A 37 ASN HB2 . 19178 1 275 . 1 1 37 37 ASN HB3 H 1 2.774 0.03 . 2 . . 539 . A 37 ASN HB3 . 19178 1 276 . 1 1 37 37 ASN HD21 H 1 6.851 0.03 . 1 . . 153 . A 37 ASN HD21 . 19178 1 277 . 1 1 37 37 ASN HD22 H 1 7.802 0.03 . 1 . . 152 . A 37 ASN HD22 . 19178 1 278 . 1 1 37 37 ASN C C 13 173.906 0.20 . 1 . . 304 . A 37 ASN C . 19178 1 279 . 1 1 37 37 ASN CA C 13 56.407 0.20 . 1 . . 322 . A 37 ASN CA . 19178 1 280 . 1 1 37 37 ASN CB C 13 39.331 0.20 . 1 . . 323 . A 37 ASN CB . 19178 1 281 . 1 1 37 37 ASN N N 15 119.433 0.10 . 1 . . 143 . A 37 ASN N . 19178 1 282 . 1 1 37 37 ASN ND2 N 15 113.008 0.10 . 1 . . 154 . A 37 ASN ND2 . 19178 1 283 . 1 1 38 38 ASP H H 1 8.880 0.03 . 1 . . 8 . A 38 ASP H . 19178 1 284 . 1 1 38 38 ASP HA H 1 4.385 0.03 . 1 . . 535 . A 38 ASP HA . 19178 1 285 . 1 1 38 38 ASP HB2 H 1 2.692 0.03 . 2 . . 537 . A 38 ASP HB2 . 19178 1 286 . 1 1 38 38 ASP HB3 H 1 2.705 0.03 . 2 . . 536 . A 38 ASP HB3 . 19178 1 287 . 1 1 38 38 ASP C C 13 175.841 0.20 . 1 . . 303 . A 38 ASP C . 19178 1 288 . 1 1 38 38 ASP CA C 13 53.983 0.20 . 1 . . 324 . A 38 ASP CA . 19178 1 289 . 1 1 38 38 ASP CB C 13 40.263 0.20 . 1 . . 325 . A 38 ASP CB . 19178 1 290 . 1 1 38 38 ASP N N 15 112.673 0.10 . 1 . . 7 . A 38 ASP N . 19178 1 291 . 1 1 39 39 VAL H H 1 8.253 0.03 . 1 . . 54 . A 39 VAL H . 19178 1 292 . 1 1 39 39 VAL HA H 1 3.944 0.03 . 1 . . 534 . A 39 VAL HA . 19178 1 293 . 1 1 39 39 VAL HB H 1 2.471 0.03 . 1 . . 680 . A 39 VAL HB . 19178 1 294 . 1 1 39 39 VAL HG11 H 1 1.023 0.03 . 2 . . 720 . A 39 VAL HG11 . 19178 1 295 . 1 1 39 39 VAL HG12 H 1 1.023 0.03 . 2 . . 720 . A 39 VAL HG12 . 19178 1 296 . 1 1 39 39 VAL HG13 H 1 1.023 0.03 . 2 . . 720 . A 39 VAL HG13 . 19178 1 297 . 1 1 39 39 VAL HG21 H 1 1.207 0.03 . 2 . . 419 . A 39 VAL HG21 . 19178 1 298 . 1 1 39 39 VAL HG22 H 1 1.207 0.03 . 2 . . 419 . A 39 VAL HG22 . 19178 1 299 . 1 1 39 39 VAL HG23 H 1 1.207 0.03 . 2 . . 419 . A 39 VAL HG23 . 19178 1 300 . 1 1 39 39 VAL C C 13 173.731 0.20 . 1 . . 302 . A 39 VAL C . 19178 1 301 . 1 1 39 39 VAL CA C 13 63.514 0.20 . 1 . . 298 . A 39 VAL CA . 19178 1 302 . 1 1 39 39 VAL CB C 13 32.408 0.20 . 1 . . 326 . A 39 VAL CB . 19178 1 303 . 1 1 39 39 VAL CG1 C 13 21.548 0.20 . 2 . . 719 . A 39 VAL CG1 . 19178 1 304 . 1 1 39 39 VAL CG2 C 13 20.854 0.20 . 2 . . 751 . A 39 VAL CG2 . 19178 1 305 . 1 1 39 39 VAL N N 15 124.385 0.10 . 1 . . 53 . A 39 VAL N . 19178 1 306 . 1 1 40 40 ILE H H 1 7.836 0.03 . 1 . . 42 . A 40 ILE H . 19178 1 307 . 1 1 40 40 ILE HA H 1 4.222 0.03 . 1 . . 677 . A 40 ILE HA . 19178 1 308 . 1 1 40 40 ILE HB H 1 1.494 0.03 . 1 . . 675 . A 40 ILE HB . 19178 1 309 . 1 1 40 40 ILE HG12 H 1 0.743 0.03 . 2 . . 673 . A 40 ILE HG12 . 19178 1 310 . 1 1 40 40 ILE HG13 H 1 1.326 0.03 . 2 . . 674 . A 40 ILE HG13 . 19178 1 311 . 1 1 40 40 ILE HG21 H 1 0.301 0.03 . 1 . . 365 . A 40 ILE HG21 . 19178 1 312 . 1 1 40 40 ILE HG22 H 1 0.301 0.03 . 1 . . 365 . A 40 ILE HG22 . 19178 1 313 . 1 1 40 40 ILE HG23 H 1 0.301 0.03 . 1 . . 365 . A 40 ILE HG23 . 19178 1 314 . 1 1 40 40 ILE HD11 H 1 0.553 0.03 . 1 . . 361 . A 40 ILE HD11 . 19178 1 315 . 1 1 40 40 ILE HD12 H 1 0.553 0.03 . 1 . . 361 . A 40 ILE HD12 . 19178 1 316 . 1 1 40 40 ILE HD13 H 1 0.553 0.03 . 1 . . 361 . A 40 ILE HD13 . 19178 1 317 . 1 1 40 40 ILE C C 13 174.090 0.20 . 1 . . 283 . A 40 ILE C . 19178 1 318 . 1 1 40 40 ILE CA C 13 60.635 0.20 . 1 . . 286 . A 40 ILE CA . 19178 1 319 . 1 1 40 40 ILE CB C 13 38.281 0.20 . 1 . . 287 . A 40 ILE CB . 19178 1 320 . 1 1 40 40 ILE CG1 C 13 28.157 0.20 . 1 . . 636 . A 40 ILE CG1 . 19178 1 321 . 1 1 40 40 ILE CG2 C 13 18.765 0.20 . 1 . . 364 . A 40 ILE CG2 . 19178 1 322 . 1 1 40 40 ILE CD1 C 13 12.352 0.20 . 1 . . 360 . A 40 ILE CD1 . 19178 1 323 . 1 1 40 40 ILE N N 15 128.130 0.10 . 1 . . 41 . A 40 ILE N . 19178 1 324 . 1 1 41 41 LEU H H 1 8.836 0.03 . 1 . . 32 . A 41 LEU H . 19178 1 325 . 1 1 41 41 LEU HA H 1 4.884 0.03 . 1 . . 533 . A 41 LEU HA . 19178 1 326 . 1 1 41 41 LEU HB2 H 1 1.060 0.03 . 2 . . 707 . A 41 LEU HB2 . 19178 1 327 . 1 1 41 41 LEU HB3 H 1 1.457 0.03 . 2 . . 676 . A 41 LEU HB3 . 19178 1 328 . 1 1 41 41 LEU HD11 H 1 0.764 0.03 . 2 . . 623 . A 41 LEU HD11 . 19178 1 329 . 1 1 41 41 LEU HD12 H 1 0.764 0.03 . 2 . . 623 . A 41 LEU HD12 . 19178 1 330 . 1 1 41 41 LEU HD13 H 1 0.764 0.03 . 2 . . 623 . A 41 LEU HD13 . 19178 1 331 . 1 1 41 41 LEU HD21 H 1 0.593 0.03 . 2 . . 712 . A 41 LEU HD21 . 19178 1 332 . 1 1 41 41 LEU HD22 H 1 0.593 0.03 . 2 . . 712 . A 41 LEU HD22 . 19178 1 333 . 1 1 41 41 LEU HD23 H 1 0.593 0.03 . 2 . . 712 . A 41 LEU HD23 . 19178 1 334 . 1 1 41 41 LEU C C 13 175.989 0.20 . 1 . . 282 . A 41 LEU C . 19178 1 335 . 1 1 41 41 LEU CA C 13 52.654 0.20 . 1 . . 284 . A 41 LEU CA . 19178 1 336 . 1 1 41 41 LEU CB C 13 45.122 0.20 . 1 . . 285 . A 41 LEU CB . 19178 1 337 . 1 1 41 41 LEU CD1 C 13 25.485 0.20 . 2 . . 624 . A 41 LEU CD1 . 19178 1 338 . 1 1 41 41 LEU CD2 C 13 23.607 0.20 . 2 . . 711 . A 41 LEU CD2 . 19178 1 339 . 1 1 41 41 LEU N N 15 124.924 0.10 . 1 . . 31 . A 41 LEU N . 19178 1 340 . 1 1 42 42 ASP H H 1 8.725 0.03 . 1 . . 104 . A 42 ASP H . 19178 1 341 . 1 1 42 42 ASP HA H 1 4.858 0.03 . 1 . . 746 . A 42 ASP HA . 19178 1 342 . 1 1 42 42 ASP HB2 H 1 2.867 0.03 . 2 . . 714 . A 42 ASP HB2 . 19178 1 343 . 1 1 42 42 ASP HB3 H 1 2.665 0.03 . 2 . . 713 . A 42 ASP HB3 . 19178 1 344 . 1 1 42 42 ASP C C 13 176.128 0.20 . 1 . . 301 . A 42 ASP C . 19178 1 345 . 1 1 42 42 ASP CA C 13 53.328 0.20 . 1 . . 299 . A 42 ASP CA . 19178 1 346 . 1 1 42 42 ASP CB C 13 41.408 0.20 . 1 . . 300 . A 42 ASP CB . 19178 1 347 . 1 1 42 42 ASP N N 15 119.247 0.10 . 1 . . 103 . A 42 ASP N . 19178 1 348 . 1 1 43 43 SER H H 1 8.462 0.03 . 1 . . 119 . A 43 SER H . 19178 1 349 . 1 1 43 43 SER HA H 1 4.178 0.03 . 1 . . 532 . A 43 SER HA . 19178 1 350 . 1 1 43 43 SER HB2 H 1 3.725 0.03 . 2 . . 679 . A 43 SER HB2 . 19178 1 351 . 1 1 43 43 SER HB3 H 1 3.933 0.03 . 2 . . 678 . A 43 SER HB3 . 19178 1 352 . 1 1 43 43 SER C C 13 176.291 0.20 . 1 . . 281 . A 43 SER C . 19178 1 353 . 1 1 43 43 SER CA C 13 60.431 0.20 . 1 . . 296 . A 43 SER CA . 19178 1 354 . 1 1 43 43 SER CB C 13 64.943 0.20 . 1 . . 297 . A 43 SER CB . 19178 1 355 . 1 1 43 43 SER N N 15 123.344 0.10 . 1 . . 118 . A 43 SER N . 19178 1 356 . 1 1 44 44 GLY H H 1 9.230 0.03 . 1 . . 5 . A 44 GLY H . 19178 1 357 . 1 1 44 44 GLY HA2 H 1 3.675 0.03 . 2 . . 531 . A 44 GLY HA2 . 19178 1 358 . 1 1 44 44 GLY HA3 H 1 4.275 0.03 . 2 . . 530 . A 44 GLY HA3 . 19178 1 359 . 1 1 44 44 GLY C C 13 174.525 0.20 . 1 . . 280 . A 44 GLY C . 19178 1 360 . 1 1 44 44 GLY CA C 13 45.368 0.20 . 1 . . 288 . A 44 GLY CA . 19178 1 361 . 1 1 44 44 GLY N N 15 112.184 0.10 . 1 . . 6 . A 44 GLY N . 19178 1 362 . 1 1 45 45 ASN H H 1 8.486 0.03 . 1 . . 138 . A 45 ASN H . 19178 1 363 . 1 1 45 45 ASN HA H 1 4.681 0.03 . 1 . . 528 . A 45 ASN HA . 19178 1 364 . 1 1 45 45 ASN HB2 H 1 2.206 0.03 . 2 . . 701 . A 45 ASN HB2 . 19178 1 365 . 1 1 45 45 ASN HB3 H 1 2.545 0.03 . 2 . . 529 . A 45 ASN HB3 . 19178 1 366 . 1 1 45 45 ASN HD21 H 1 6.816 0.03 . 1 . . 163 . A 45 ASN HD21 . 19178 1 367 . 1 1 45 45 ASN HD22 H 1 7.677 0.03 . 1 . . 155 . A 45 ASN HD22 . 19178 1 368 . 1 1 45 45 ASN C C 13 174.866 0.20 . 1 . . 279 . A 45 ASN C . 19178 1 369 . 1 1 45 45 ASN CA C 13 52.807 0.20 . 1 . . 289 . A 45 ASN CA . 19178 1 370 . 1 1 45 45 ASN CB C 13 39.241 0.20 . 1 . . 290 . A 45 ASN CB . 19178 1 371 . 1 1 45 45 ASN N N 15 119.774 0.10 . 1 . . 137 . A 45 ASN N . 19178 1 372 . 1 1 45 45 ASN ND2 N 15 112.642 0.10 . 1 . . 162 . A 45 ASN ND2 . 19178 1 373 . 1 1 46 46 ASP H H 1 8.387 0.03 . 1 . . 140 . A 46 ASP H . 19178 1 374 . 1 1 46 46 ASP HA H 1 4.367 0.03 . 1 . . 525 . A 46 ASP HA . 19178 1 375 . 1 1 46 46 ASP HB2 H 1 2.705 0.03 . 2 . . 527 . A 46 ASP HB2 . 19178 1 376 . 1 1 46 46 ASP HB3 H 1 2.724 0.03 . 2 . . 526 . A 46 ASP HB3 . 19178 1 377 . 1 1 46 46 ASP C C 13 177.272 0.20 . 1 . . 278 . A 46 ASP C . 19178 1 378 . 1 1 46 46 ASP CA C 13 54.869 0.20 . 1 . . 292 . A 46 ASP CA . 19178 1 379 . 1 1 46 46 ASP CB C 13 42.461 0.20 . 1 . . 291 . A 46 ASP CB . 19178 1 380 . 1 1 46 46 ASP N N 15 120.223 0.10 . 1 . . 139 . A 46 ASP N . 19178 1 381 . 1 1 47 47 ALA H H 1 8.747 0.03 . 1 . . 35 . A 47 ALA H . 19178 1 382 . 1 1 47 47 ALA HA H 1 3.741 0.03 . 1 . . 524 . A 47 ALA HA . 19178 1 383 . 1 1 47 47 ALA HB1 H 1 0.530 0.03 . 1 . . 370 . A 47 ALA HB1 . 19178 1 384 . 1 1 47 47 ALA HB2 H 1 0.530 0.03 . 1 . . 370 . A 47 ALA HB2 . 19178 1 385 . 1 1 47 47 ALA HB3 H 1 0.530 0.03 . 1 . . 370 . A 47 ALA HB3 . 19178 1 386 . 1 1 47 47 ALA C C 13 177.980 0.20 . 1 . . 277 . A 47 ALA C . 19178 1 387 . 1 1 47 47 ALA CA C 13 53.866 0.20 . 1 . . 293 . A 47 ALA CA . 19178 1 388 . 1 1 47 47 ALA CB C 13 16.554 0.20 . 1 . . 294 . A 47 ALA CB . 19178 1 389 . 1 1 47 47 ALA N N 15 126.587 0.10 . 1 . . 36 . A 47 ALA N . 19178 1 390 . 1 1 48 48 SER H H 1 8.973 0.03 . 1 . . 14 . A 48 SER H . 19178 1 391 . 1 1 48 48 SER HA H 1 4.203 0.03 . 1 . . 697 . A 48 SER HA . 19178 1 392 . 1 1 48 48 SER HB3 H 1 3.948 0.03 . 1 . . 698 . A 48 SER HB3 . 19178 1 393 . 1 1 48 48 SER CA C 13 61.994 0.20 . 1 . . 295 . A 48 SER CA . 19178 1 394 . 1 1 48 48 SER N N 15 115.463 0.10 . 1 . . 13 . A 48 SER N . 19178 1 395 . 1 1 49 49 SER C C 13 176.587 0.20 . 1 . . 276 . A 49 SER C . 19178 1 396 . 1 1 49 49 SER CA C 13 62.279 0.20 . 1 . . 418 . A 49 SER CA . 19178 1 397 . 1 1 50 50 ALA H H 1 7.620 0.03 . 1 . . 50 . A 50 ALA H . 19178 1 398 . 1 1 50 50 ALA HA H 1 4.076 0.03 . 1 . . 700 . A 50 ALA HA . 19178 1 399 . 1 1 50 50 ALA HB1 H 1 1.176 0.03 . 1 . . 371 . A 50 ALA HB1 . 19178 1 400 . 1 1 50 50 ALA HB2 H 1 1.176 0.03 . 1 . . 371 . A 50 ALA HB2 . 19178 1 401 . 1 1 50 50 ALA HB3 H 1 1.176 0.03 . 1 . . 371 . A 50 ALA HB3 . 19178 1 402 . 1 1 50 50 ALA C C 13 179.125 0.20 . 1 . . 275 . A 50 ALA C . 19178 1 403 . 1 1 50 50 ALA CA C 13 54.822 0.20 . 1 . . 273 . A 50 ALA CA . 19178 1 404 . 1 1 50 50 ALA CB C 13 18.834 0.20 . 1 . . 274 . A 50 ALA CB . 19178 1 405 . 1 1 50 50 ALA N N 15 125.775 0.10 . 1 . . 49 . A 50 ALA N . 19178 1 406 . 1 1 51 51 TYR H H 1 7.397 0.03 . 1 . . 165 . A 51 TYR H . 19178 1 407 . 1 1 51 51 TYR HA H 1 4.275 0.03 . 1 . . 699 . A 51 TYR HA . 19178 1 408 . 1 1 51 51 TYR HB2 H 1 2.954 0.03 . 2 . . 694 . A 51 TYR HB2 . 19178 1 409 . 1 1 51 51 TYR HB3 H 1 3.099 0.03 . 2 . . 693 . A 51 TYR HB3 . 19178 1 410 . 1 1 51 51 TYR HD1 H 1 6.878 0.03 . 3 . . 604 . A 51 TYR HD1 . 19178 1 411 . 1 1 51 51 TYR HD2 H 1 6.878 0.03 . 3 . . 604 . A 51 TYR HD2 . 19178 1 412 . 1 1 51 51 TYR HE1 H 1 6.717 0.03 . 3 . . 605 . A 51 TYR HE1 . 19178 1 413 . 1 1 51 51 TYR HE2 H 1 6.717 0.03 . 3 . . 605 . A 51 TYR HE2 . 19178 1 414 . 1 1 51 51 TYR C C 13 179.622 0.20 . 1 . . 415 . A 51 TYR C . 19178 1 415 . 1 1 51 51 TYR CA C 13 60.966 0.20 . 1 . . 417 . A 51 TYR CA . 19178 1 416 . 1 1 51 51 TYR CB C 13 36.803 0.20 . 1 . . 416 . A 51 TYR CB . 19178 1 417 . 1 1 51 51 TYR CD1 C 13 131.745 0.20 . 3 . . 603 . A 51 TYR CD1 . 19178 1 418 . 1 1 51 51 TYR CD2 C 13 131.745 0.20 . 3 . . 603 . A 51 TYR CD2 . 19178 1 419 . 1 1 51 51 TYR CE1 C 13 117.835 0.20 . 3 . . 606 . A 51 TYR CE1 . 19178 1 420 . 1 1 51 51 TYR CE2 C 13 117.835 0.20 . 3 . . 606 . A 51 TYR CE2 . 19178 1 421 . 1 1 51 51 TYR N N 15 117.562 0.10 . 1 . . 164 . A 51 TYR N . 19178 1 422 . 1 1 52 52 LYS H H 1 8.332 0.03 . 1 . . 135 . A 52 LYS H . 19178 1 423 . 1 1 52 52 LYS HA H 1 4.103 0.03 . 1 . . 689 . A 52 LYS HA . 19178 1 424 . 1 1 52 52 LYS HB3 H 1 1.898 0.03 . 1 . . 691 . A 52 LYS HB3 . 19178 1 425 . 1 1 52 52 LYS C C 13 179.041 0.20 . 1 . . 414 . A 52 LYS C . 19178 1 426 . 1 1 52 52 LYS CA C 13 59.827 0.20 . 1 . . 321 . A 52 LYS CA . 19178 1 427 . 1 1 52 52 LYS N N 15 121.441 0.10 . 1 . . 136 . A 52 LYS N . 19178 1 428 . 1 1 53 53 LEU H H 1 7.671 0.03 . 1 . . 687 . A 53 LEU H . 19178 1 429 . 1 1 53 53 LEU HA H 1 4.376 0.03 . 1 . . 690 . A 53 LEU HA . 19178 1 430 . 1 1 53 53 LEU HB2 H 1 1.830 0.03 . 2 . . 695 . A 53 LEU HB2 . 19178 1 431 . 1 1 53 53 LEU HB3 H 1 1.619 0.03 . 2 . . 692 . A 53 LEU HB3 . 19178 1 432 . 1 1 53 53 LEU HD11 H 1 0.946 0.03 . 2 . . 627 . A 53 LEU HD11 . 19178 1 433 . 1 1 53 53 LEU HD12 H 1 0.946 0.03 . 2 . . 627 . A 53 LEU HD12 . 19178 1 434 . 1 1 53 53 LEU HD13 H 1 0.946 0.03 . 2 . . 627 . A 53 LEU HD13 . 19178 1 435 . 1 1 53 53 LEU HD21 H 1 0.970 0.03 . 2 . . 388 . A 53 LEU HD21 . 19178 1 436 . 1 1 53 53 LEU HD22 H 1 0.970 0.03 . 2 . . 388 . A 53 LEU HD22 . 19178 1 437 . 1 1 53 53 LEU HD23 H 1 0.970 0.03 . 2 . . 388 . A 53 LEU HD23 . 19178 1 438 . 1 1 53 53 LEU C C 13 178.373 0.20 . 1 . . 413 . A 53 LEU C . 19178 1 439 . 1 1 53 53 LEU CA C 13 57.863 0.20 . 1 . . 411 . A 53 LEU CA . 19178 1 440 . 1 1 53 53 LEU CB C 13 41.288 0.20 . 1 . . 412 . A 53 LEU CB . 19178 1 441 . 1 1 53 53 LEU CD1 C 13 23.568 0.20 . 2 . . 628 . A 53 LEU CD1 . 19178 1 442 . 1 1 53 53 LEU CD2 C 13 25.823 0.20 . 2 . . 387 . A 53 LEU CD2 . 19178 1 443 . 1 1 53 53 LEU N N 15 122.286 0.10 . 1 . . 688 . A 53 LEU N . 19178 1 444 . 1 1 54 54 GLY H H 1 9.020 0.03 . 1 . . 168 . A 54 GLY H . 19178 1 445 . 1 1 54 54 GLY HA2 H 1 3.685 0.03 . 2 . . 523 . A 54 GLY HA2 . 19178 1 446 . 1 1 54 54 GLY HA3 H 1 3.806 0.03 . 2 . . 522 . A 54 GLY HA3 . 19178 1 447 . 1 1 54 54 GLY C C 13 174.865 0.20 . 1 . . 266 . A 54 GLY C . 19178 1 448 . 1 1 54 54 GLY CA C 13 47.971 0.20 . 1 . . 271 . A 54 GLY CA . 19178 1 449 . 1 1 55 55 THR H H 1 8.123 0.03 . 1 . . 94 . A 55 THR H . 19178 1 450 . 1 1 55 55 THR HA H 1 4.445 0.03 . 1 . . 696 . A 55 THR HA . 19178 1 451 . 1 1 55 55 THR HB H 1 4.025 0.03 . 1 . . 649 . A 55 THR HB . 19178 1 452 . 1 1 55 55 THR HG21 H 1 1.335 0.03 . 1 . . 382 . A 55 THR HG21 . 19178 1 453 . 1 1 55 55 THR HG22 H 1 1.335 0.03 . 1 . . 382 . A 55 THR HG22 . 19178 1 454 . 1 1 55 55 THR HG23 H 1 1.335 0.03 . 1 . . 382 . A 55 THR HG23 . 19178 1 455 . 1 1 55 55 THR C C 13 175.188 0.20 . 1 . . 265 . A 55 THR C . 19178 1 456 . 1 1 55 55 THR CA C 13 67.593 0.20 . 1 . . 270 . A 55 THR CA . 19178 1 457 . 1 1 55 55 THR CG2 C 13 20.525 0.20 . 1 . . 381 . A 55 THR CG2 . 19178 1 458 . 1 1 55 55 THR N N 15 117.961 0.10 . 1 . . 93 . A 55 THR N . 19178 1 459 . 1 1 56 56 TYR H H 1 7.697 0.03 . 1 . . 87 . A 56 TYR H . 19178 1 460 . 1 1 56 56 TYR HA H 1 4.346 0.03 . 1 . . 521 . A 56 TYR HA . 19178 1 461 . 1 1 56 56 TYR HB2 H 1 3.230 0.03 . 2 . . 619 . A 56 TYR HB2 . 19178 1 462 . 1 1 56 56 TYR HB3 H 1 3.358 0.03 . 2 . . 618 . A 56 TYR HB3 . 19178 1 463 . 1 1 56 56 TYR HD1 H 1 7.127 0.03 . 3 . . 617 . A 56 TYR HD1 . 19178 1 464 . 1 1 56 56 TYR HD2 H 1 7.127 0.03 . 3 . . 617 . A 56 TYR HD2 . 19178 1 465 . 1 1 56 56 TYR HE1 H 1 6.872 0.03 . 3 . . 815 . A 56 TYR HE1 . 19178 1 466 . 1 1 56 56 TYR HE2 H 1 6.872 0.03 . 3 . . 815 . A 56 TYR HE2 . 19178 1 467 . 1 1 56 56 TYR C C 13 177.909 0.20 . 1 . . 264 . A 56 TYR C . 19178 1 468 . 1 1 56 56 TYR CA C 13 61.147 0.20 . 1 . . 269 . A 56 TYR CA . 19178 1 469 . 1 1 56 56 TYR CB C 13 37.981 0.20 . 1 . . 410 . A 56 TYR CB . 19178 1 470 . 1 1 56 56 TYR CE1 C 13 117.824 0.20 . 3 . . 621 . A 56 TYR CE1 . 19178 1 471 . 1 1 56 56 TYR CE2 C 13 117.824 0.20 . 3 . . 621 . A 56 TYR CE2 . 19178 1 472 . 1 1 56 56 TYR N N 15 122.294 0.10 . 1 . . 88 . A 56 TYR N . 19178 1 473 . 1 1 57 57 LEU H H 1 8.909 0.03 . 1 . . 17 . A 57 LEU H . 19178 1 474 . 1 1 57 57 LEU HA H 1 3.914 0.03 . 1 . . 520 . A 57 LEU HA . 19178 1 475 . 1 1 57 57 LEU HB2 H 1 2.276 0.03 . 2 . . 716 . A 57 LEU HB2 . 19178 1 476 . 1 1 57 57 LEU HB3 H 1 1.923 0.03 . 2 . . 715 . A 57 LEU HB3 . 19178 1 477 . 1 1 57 57 LEU HD11 H 1 0.767 0.03 . 2 . . 686 . A 57 LEU HD11 . 19178 1 478 . 1 1 57 57 LEU HD12 H 1 0.767 0.03 . 2 . . 686 . A 57 LEU HD12 . 19178 1 479 . 1 1 57 57 LEU HD13 H 1 0.767 0.03 . 2 . . 686 . A 57 LEU HD13 . 19178 1 480 . 1 1 57 57 LEU HD21 H 1 1.012 0.03 . 2 . . 717 . A 57 LEU HD21 . 19178 1 481 . 1 1 57 57 LEU HD22 H 1 1.012 0.03 . 2 . . 717 . A 57 LEU HD22 . 19178 1 482 . 1 1 57 57 LEU HD23 H 1 1.012 0.03 . 2 . . 717 . A 57 LEU HD23 . 19178 1 483 . 1 1 57 57 LEU C C 13 180.087 0.20 . 1 . . 262 . A 57 LEU C . 19178 1 484 . 1 1 57 57 LEU CA C 13 57.780 0.20 . 1 . . 268 . A 57 LEU CA . 19178 1 485 . 1 1 57 57 LEU CB C 13 42.026 0.20 . 1 . . 409 . A 57 LEU CB . 19178 1 486 . 1 1 57 57 LEU CD1 C 13 25.974 0.20 . 2 . . 685 . A 57 LEU CD1 . 19178 1 487 . 1 1 57 57 LEU CD2 C 13 22.173 0.20 . 2 . . 652 . A 57 LEU CD2 . 19178 1 488 . 1 1 57 57 LEU N N 15 118.703 0.10 . 1 . . 18 . A 57 LEU N . 19178 1 489 . 1 1 58 58 TYR H H 1 8.971 0.03 . 1 . . 24 . A 58 TYR H . 19178 1 490 . 1 1 58 58 TYR HA H 1 4.209 0.03 . 1 . . 622 . A 58 TYR HA . 19178 1 491 . 1 1 58 58 TYR HB2 H 1 3.132 0.03 . 2 . . 616 . A 58 TYR HB2 . 19178 1 492 . 1 1 58 58 TYR HB3 H 1 3.168 0.03 . 2 . . 615 . A 58 TYR HB3 . 19178 1 493 . 1 1 58 58 TYR HD1 H 1 6.922 0.03 . 3 . . 613 . A 58 TYR HD1 . 19178 1 494 . 1 1 58 58 TYR HD2 H 1 6.922 0.03 . 3 . . 613 . A 58 TYR HD2 . 19178 1 495 . 1 1 58 58 TYR HE1 H 1 6.755 0.03 . 3 . . 816 . A 58 TYR HE1 . 19178 1 496 . 1 1 58 58 TYR HE2 H 1 6.755 0.03 . 3 . . 816 . A 58 TYR HE2 . 19178 1 497 . 1 1 58 58 TYR C C 13 177.511 0.20 . 1 . . 261 . A 58 TYR C . 19178 1 498 . 1 1 58 58 TYR CA C 13 61.641 0.20 . 1 . . 267 . A 58 TYR CA . 19178 1 499 . 1 1 58 58 TYR CD1 C 13 132.313 0.20 . 3 . . 614 . A 58 TYR CD1 . 19178 1 500 . 1 1 58 58 TYR CD2 C 13 132.313 0.20 . 3 . . 614 . A 58 TYR CD2 . 19178 1 501 . 1 1 58 58 TYR CE1 C 13 117.813 0.20 . 3 . . 817 . A 58 TYR CE1 . 19178 1 502 . 1 1 58 58 TYR CE2 C 13 117.813 0.20 . 3 . . 817 . A 58 TYR CE2 . 19178 1 503 . 1 1 58 58 TYR N N 15 120.667 0.10 . 1 . . 23 . A 58 TYR N . 19178 1 504 . 1 1 59 59 GLN H H 1 8.378 0.03 . 1 . . 145 . A 59 GLN H . 19178 1 505 . 1 1 59 59 GLN HA H 1 4.668 0.03 . 1 . . 517 . A 59 GLN HA . 19178 1 506 . 1 1 59 59 GLN HG2 H 1 3.202 0.03 . 1 . . 519 . A 59 GLN HG2 . 19178 1 507 . 1 1 59 59 GLN HG3 H 1 3.202 0.03 . 1 . . 518 . A 59 GLN HG3 . 19178 1 508 . 1 1 59 59 GLN C C 13 179.270 0.20 . 1 . . 263 . A 59 GLN C . 19178 1 509 . 1 1 59 59 GLN N N 15 119.344 0.10 . 1 . . 146 . A 59 GLN N . 19178 1 510 . 1 1 66 66 LEU HD11 H 1 1.125 0.03 . 2 . . 732 . A 66 LEU HD11 . 19178 1 511 . 1 1 66 66 LEU HD12 H 1 1.125 0.03 . 2 . . 732 . A 66 LEU HD12 . 19178 1 512 . 1 1 66 66 LEU HD13 H 1 1.125 0.03 . 2 . . 732 . A 66 LEU HD13 . 19178 1 513 . 1 1 66 66 LEU HD21 H 1 0.712 0.03 . 2 . . 731 . A 66 LEU HD21 . 19178 1 514 . 1 1 66 66 LEU HD22 H 1 0.712 0.03 . 2 . . 731 . A 66 LEU HD22 . 19178 1 515 . 1 1 66 66 LEU HD23 H 1 0.712 0.03 . 2 . . 731 . A 66 LEU HD23 . 19178 1 516 . 1 1 66 66 LEU CD1 C 13 26.477 0.20 . 2 . . 733 . A 66 LEU CD1 . 19178 1 517 . 1 1 66 66 LEU CD2 C 13 24.715 0.20 . 2 . . 730 . A 66 LEU CD2 . 19178 1 518 . 1 1 67 67 PHE HA H 1 4.852 0.03 . 1 . . 516 . A 67 PHE HA . 19178 1 519 . 1 1 67 67 PHE HD1 H 1 7.225 0.03 . 3 . . 607 . A 67 PHE HD1 . 19178 1 520 . 1 1 67 67 PHE HD2 H 1 7.225 0.03 . 3 . . 607 . A 67 PHE HD2 . 19178 1 521 . 1 1 67 67 PHE HE1 H 1 6.821 0.03 . 3 . . 609 . A 67 PHE HE1 . 19178 1 522 . 1 1 67 67 PHE HE2 H 1 6.821 0.03 . 3 . . 609 . A 67 PHE HE2 . 19178 1 523 . 1 1 67 67 PHE C C 13 175.889 0.20 . 1 . . 257 . A 67 PHE C . 19178 1 524 . 1 1 67 67 PHE CA C 13 55.576 0.20 . 1 . . 405 . A 67 PHE CA . 19178 1 525 . 1 1 67 67 PHE CB C 13 42.444 0.20 . 1 . . 406 . A 67 PHE CB . 19178 1 526 . 1 1 67 67 PHE CD1 C 13 133.675 0.20 . 3 . . 608 . A 67 PHE CD1 . 19178 1 527 . 1 1 67 67 PHE CD2 C 13 133.675 0.20 . 3 . . 608 . A 67 PHE CD2 . 19178 1 528 . 1 1 67 67 PHE CE1 C 13 132.007 0.20 . 3 . . 610 . A 67 PHE CE1 . 19178 1 529 . 1 1 67 67 PHE CE2 C 13 132.007 0.20 . 3 . . 610 . A 67 PHE CE2 . 19178 1 530 . 1 1 68 68 ASN H H 1 9.560 0.03 . 1 . . 3 . A 68 ASN H . 19178 1 531 . 1 1 68 68 ASN HB2 H 1 3.208 0.03 . 2 . . 709 . A 68 ASN HB2 . 19178 1 532 . 1 1 68 68 ASN HB3 H 1 2.959 0.03 . 2 . . 708 . A 68 ASN HB3 . 19178 1 533 . 1 1 68 68 ASN HD21 H 1 7.030 0.03 . 1 . . 151 . A 68 ASN HD21 . 19178 1 534 . 1 1 68 68 ASN HD22 H 1 8.220 0.03 . 1 . . 149 . A 68 ASN HD22 . 19178 1 535 . 1 1 68 68 ASN C C 13 175.338 0.20 . 1 . . 258 . A 68 ASN C . 19178 1 536 . 1 1 68 68 ASN CA C 13 55.092 0.20 . 1 . . 254 . A 68 ASN CA . 19178 1 537 . 1 1 68 68 ASN CB C 13 40.006 0.20 . 1 . . 255 . A 68 ASN CB . 19178 1 538 . 1 1 68 68 ASN N N 15 120.775 0.10 . 1 . . 4 . A 68 ASN N . 19178 1 539 . 1 1 68 68 ASN ND2 N 15 116.003 0.10 . 1 . . 150 . A 68 ASN ND2 . 19178 1 540 . 1 1 69 69 THR H H 1 7.237 0.03 . 1 . . 44 . A 69 THR H . 19178 1 541 . 1 1 69 69 THR HA H 1 4.732 0.03 . 1 . . 514 . A 69 THR HA . 19178 1 542 . 1 1 69 69 THR HB H 1 4.522 0.03 . 1 . . 515 . A 69 THR HB . 19178 1 543 . 1 1 69 69 THR HG21 H 1 1.176 0.03 . 1 . . 651 . A 69 THR HG21 . 19178 1 544 . 1 1 69 69 THR HG22 H 1 1.176 0.03 . 1 . . 651 . A 69 THR HG22 . 19178 1 545 . 1 1 69 69 THR HG23 H 1 1.176 0.03 . 1 . . 651 . A 69 THR HG23 . 19178 1 546 . 1 1 69 69 THR C C 13 173.530 0.20 . 1 . . 256 . A 69 THR C . 19178 1 547 . 1 1 69 69 THR CA C 13 58.877 0.20 . 1 . . 260 . A 69 THR CA . 19178 1 548 . 1 1 69 69 THR CB C 13 73.620 0.20 . 1 . . 259 . A 69 THR CB . 19178 1 549 . 1 1 69 69 THR CG2 C 13 21.921 0.20 . 1 . . 650 . A 69 THR CG2 . 19178 1 550 . 1 1 69 69 THR N N 15 127.914 0.10 . 1 . . 43 . A 69 THR N . 19178 1 551 . 1 1 70 70 LEU H H 1 8.614 0.03 . 1 . . 115 . A 70 LEU H . 19178 1 552 . 1 1 70 70 LEU HA H 1 3.005 0.03 . 1 . . 512 . A 70 LEU HA . 19178 1 553 . 1 1 70 70 LEU HB2 H 1 1.620 0.03 . 2 . . 725 . A 70 LEU HB2 . 19178 1 554 . 1 1 70 70 LEU HB3 H 1 1.412 0.03 . 2 . . 513 . A 70 LEU HB3 . 19178 1 555 . 1 1 70 70 LEU HD11 H 1 0.876 0.03 . 2 . . 728 . A 70 LEU HD11 . 19178 1 556 . 1 1 70 70 LEU HD12 H 1 0.876 0.03 . 2 . . 728 . A 70 LEU HD12 . 19178 1 557 . 1 1 70 70 LEU HD13 H 1 0.876 0.03 . 2 . . 728 . A 70 LEU HD13 . 19178 1 558 . 1 1 70 70 LEU HD21 H 1 0.930 0.03 . 2 . . 727 . A 70 LEU HD21 . 19178 1 559 . 1 1 70 70 LEU HD22 H 1 0.930 0.03 . 2 . . 727 . A 70 LEU HD22 . 19178 1 560 . 1 1 70 70 LEU HD23 H 1 0.930 0.03 . 2 . . 727 . A 70 LEU HD23 . 19178 1 561 . 1 1 70 70 LEU C C 13 178.252 0.20 . 1 . . 231 . A 70 LEU C . 19178 1 562 . 1 1 70 70 LEU CA C 13 56.721 0.20 . 1 . . 252 . A 70 LEU CA . 19178 1 563 . 1 1 70 70 LEU CB C 13 41.199 0.20 . 1 . . 253 . A 70 LEU CB . 19178 1 564 . 1 1 70 70 LEU CD1 C 13 23.658 0.20 . 2 . . 729 . A 70 LEU CD1 . 19178 1 565 . 1 1 70 70 LEU CD2 C 13 24.974 0.20 . 2 . . 726 . A 70 LEU CD2 . 19178 1 566 . 1 1 70 70 LEU N N 15 122.013 0.10 . 1 . . 114 . A 70 LEU N . 19178 1 567 . 1 1 71 71 THR H H 1 7.694 0.03 . 1 . . 59 . A 71 THR H . 19178 1 568 . 1 1 71 71 THR HA H 1 3.620 0.03 . 1 . . 510 . A 71 THR HA . 19178 1 569 . 1 1 71 71 THR HB H 1 3.834 0.03 . 1 . . 511 . A 71 THR HB . 19178 1 570 . 1 1 71 71 THR HG21 H 1 1.150 0.03 . 1 . . 408 . A 71 THR HG21 . 19178 1 571 . 1 1 71 71 THR HG22 H 1 1.150 0.03 . 1 . . 408 . A 71 THR HG22 . 19178 1 572 . 1 1 71 71 THR HG23 H 1 1.150 0.03 . 1 . . 408 . A 71 THR HG23 . 19178 1 573 . 1 1 71 71 THR C C 13 175.400 0.20 . 1 . . 230 . A 71 THR C . 19178 1 574 . 1 1 71 71 THR CA C 13 66.405 0.20 . 1 . . 220 . A 71 THR CA . 19178 1 575 . 1 1 71 71 THR CB C 13 68.517 0.20 . 1 . . 221 . A 71 THR CB . 19178 1 576 . 1 1 71 71 THR CG2 C 13 21.714 0.20 . 1 . . 407 . A 71 THR CG2 . 19178 1 577 . 1 1 71 71 THR N N 15 114.041 0.10 . 1 . . 60 . A 71 THR N . 19178 1 578 . 1 1 72 72 GLU H H 1 7.514 0.03 . 1 . . 79 . A 72 GLU H . 19178 1 579 . 1 1 72 72 GLU HA H 1 3.997 0.03 . 1 . . 505 . A 72 GLU HA . 19178 1 580 . 1 1 72 72 GLU HB2 H 1 2.231 0.03 . 2 . . 506 . A 72 GLU HB2 . 19178 1 581 . 1 1 72 72 GLU HB3 H 1 2.204 0.03 . 2 . . 507 . A 72 GLU HB3 . 19178 1 582 . 1 1 72 72 GLU HG2 H 1 2.395 0.03 . 2 . . 509 . A 72 GLU HG2 . 19178 1 583 . 1 1 72 72 GLU HG3 H 1 2.397 0.03 . 2 . . 508 . A 72 GLU HG3 . 19178 1 584 . 1 1 72 72 GLU C C 13 178.982 0.20 . 1 . . 229 . A 72 GLU C . 19178 1 585 . 1 1 72 72 GLU CA C 13 59.250 0.20 . 1 . . 218 . A 72 GLU CA . 19178 1 586 . 1 1 72 72 GLU CB C 13 30.907 0.20 . 1 . . 219 . A 72 GLU CB . 19178 1 587 . 1 1 72 72 GLU CG C 13 37.152 0.20 . 1 . . 404 . A 72 GLU CG . 19178 1 588 . 1 1 72 72 GLU N N 15 120.141 0.10 . 1 . . 80 . A 72 GLU N . 19178 1 589 . 1 1 73 73 ALA H H 1 6.788 0.03 . 1 . . 40 . A 73 ALA H . 19178 1 590 . 1 1 73 73 ALA HA H 1 2.167 0.03 . 1 . . 504 . A 73 ALA HA . 19178 1 591 . 1 1 73 73 ALA HB1 H 1 0.639 0.03 . 1 . . 369 . A 73 ALA HB1 . 19178 1 592 . 1 1 73 73 ALA HB2 H 1 0.639 0.03 . 1 . . 369 . A 73 ALA HB2 . 19178 1 593 . 1 1 73 73 ALA HB3 H 1 0.639 0.03 . 1 . . 369 . A 73 ALA HB3 . 19178 1 594 . 1 1 73 73 ALA C C 13 178.959 0.20 . 1 . . 228 . A 73 ALA C . 19178 1 595 . 1 1 73 73 ALA CA C 13 54.323 0.20 . 1 . . 217 . A 73 ALA CA . 19178 1 596 . 1 1 73 73 ALA CB C 13 17.561 0.20 . 1 . . 368 . A 73 ALA CB . 19178 1 597 . 1 1 73 73 ALA N N 15 123.400 0.10 . 1 . . 39 . A 73 ALA N . 19178 1 598 . 1 1 74 74 ARG H H 1 8.145 0.03 . 1 . . 147 . A 74 ARG H . 19178 1 599 . 1 1 74 74 ARG HA H 1 3.887 0.03 . 1 . . 501 . A 74 ARG HA . 19178 1 600 . 1 1 74 74 ARG HB2 H 1 1.774 0.03 . 2 . . 502 . A 74 ARG HB2 . 19178 1 601 . 1 1 74 74 ARG HB3 H 1 1.746 0.03 . 2 . . 503 . A 74 ARG HB3 . 19178 1 602 . 1 1 74 74 ARG C C 13 179.230 0.20 . 1 . . 226 . A 74 ARG C . 19178 1 603 . 1 1 74 74 ARG CA C 13 60.442 0.20 . 1 . . 215 . A 74 ARG CA . 19178 1 604 . 1 1 74 74 ARG CB C 13 29.878 0.20 . 1 . . 216 . A 74 ARG CB . 19178 1 605 . 1 1 74 74 ARG CG C 13 28.801 0.20 . 1 . . 402 . A 74 ARG CG . 19178 1 606 . 1 1 74 74 ARG CD C 13 43.591 0.20 . 1 . . 403 . A 74 ARG CD . 19178 1 607 . 1 1 74 74 ARG N N 15 116.272 0.10 . 1 . . 148 . A 74 ARG N . 19178 1 608 . 1 1 75 75 ASP H H 1 8.594 0.03 . 1 . . 111 . A 75 ASP H . 19178 1 609 . 1 1 75 75 ASP HA H 1 4.446 0.03 . 1 . . 498 . A 75 ASP HA . 19178 1 610 . 1 1 75 75 ASP HB2 H 1 2.680 0.03 . 2 . . 500 . A 75 ASP HB2 . 19178 1 611 . 1 1 75 75 ASP HB3 H 1 2.748 0.03 . 2 . . 499 . A 75 ASP HB3 . 19178 1 612 . 1 1 75 75 ASP C C 13 178.040 0.20 . 1 . . 227 . A 75 ASP C . 19178 1 613 . 1 1 75 75 ASP CA C 13 57.166 0.20 . 1 . . 213 . A 75 ASP CA . 19178 1 614 . 1 1 75 75 ASP CB C 13 39.687 0.20 . 1 . . 214 . A 75 ASP CB . 19178 1 615 . 1 1 75 75 ASP N N 15 120.487 0.10 . 1 . . 112 . A 75 ASP N . 19178 1 616 . 1 1 76 76 ALA H H 1 7.668 0.03 . 1 . . 90 . A 76 ALA H . 19178 1 617 . 1 1 76 76 ALA HA H 1 4.345 0.03 . 1 . . 497 . A 76 ALA HA . 19178 1 618 . 1 1 76 76 ALA HB1 H 1 1.768 0.03 . 1 . . 377 . A 76 ALA HB1 . 19178 1 619 . 1 1 76 76 ALA HB2 H 1 1.768 0.03 . 1 . . 377 . A 76 ALA HB2 . 19178 1 620 . 1 1 76 76 ALA HB3 H 1 1.768 0.03 . 1 . . 377 . A 76 ALA HB3 . 19178 1 621 . 1 1 76 76 ALA C C 13 181.221 0.20 . 1 . . 225 . A 76 ALA C . 19178 1 622 . 1 1 76 76 ALA CA C 13 55.245 0.20 . 1 . . 212 . A 76 ALA CA . 19178 1 623 . 1 1 76 76 ALA CB C 13 18.316 0.20 . 1 . . 376 . A 76 ALA CB . 19178 1 624 . 1 1 76 76 ALA N N 15 122.773 0.10 . 1 . . 89 . A 76 ALA N . 19178 1 625 . 1 1 77 77 ILE H H 1 7.724 0.03 . 1 . . 78 . A 77 ILE H . 19178 1 626 . 1 1 77 77 ILE HA H 1 3.632 0.03 . 1 . . 496 . A 77 ILE HA . 19178 1 627 . 1 1 77 77 ILE HB H 1 2.216 0.03 . 1 . . 634 . A 77 ILE HB . 19178 1 628 . 1 1 77 77 ILE HG21 H 1 0.511 0.03 . 1 . . 643 . A 77 ILE HG21 . 19178 1 629 . 1 1 77 77 ILE HG22 H 1 0.511 0.03 . 1 . . 643 . A 77 ILE HG22 . 19178 1 630 . 1 1 77 77 ILE HG23 H 1 0.511 0.03 . 1 . . 643 . A 77 ILE HG23 . 19178 1 631 . 1 1 77 77 ILE HD11 H 1 1.016 0.03 . 1 . . 629 . A 77 ILE HD11 . 19178 1 632 . 1 1 77 77 ILE HD12 H 1 1.016 0.03 . 1 . . 629 . A 77 ILE HD12 . 19178 1 633 . 1 1 77 77 ILE HD13 H 1 1.016 0.03 . 1 . . 629 . A 77 ILE HD13 . 19178 1 634 . 1 1 77 77 ILE C C 13 176.567 0.20 . 1 . . 224 . A 77 ILE C . 19178 1 635 . 1 1 77 77 ILE CA C 13 66.365 0.20 . 1 . . 209 . A 77 ILE CA . 19178 1 636 . 1 1 77 77 ILE CB C 13 37.947 0.20 . 1 . . 211 . A 77 ILE CB . 19178 1 637 . 1 1 77 77 ILE CG1 C 13 29.344 0.20 . 1 . . 644 . A 77 ILE CG1 . 19178 1 638 . 1 1 77 77 ILE CG2 C 13 17.533 0.20 . 1 . . 633 . A 77 ILE CG2 . 19178 1 639 . 1 1 77 77 ILE CD1 C 13 15.363 0.20 . 1 . . 630 . A 77 ILE CD1 . 19178 1 640 . 1 1 77 77 ILE N N 15 120.254 0.10 . 1 . . 77 . A 77 ILE N . 19178 1 641 . 1 1 78 78 LYS H H 1 8.465 0.03 . 1 . . 117 . A 78 LYS H . 19178 1 642 . 1 1 78 78 LYS HA H 1 4.265 0.03 . 1 . . 495 . A 78 LYS HA . 19178 1 643 . 1 1 78 78 LYS C C 13 178.382 0.20 . 1 . . 223 . A 78 LYS C . 19178 1 644 . 1 1 78 78 LYS CA C 13 60.442 0.20 . 1 . . 210 . A 78 LYS CA . 19178 1 645 . 1 1 78 78 LYS CB C 13 33.021 0.20 . 1 . . 208 . A 78 LYS CB . 19178 1 646 . 1 1 78 78 LYS N N 15 122.773 0.10 . 1 . . 819 . A 78 LYS N . 19178 1 647 . 1 1 79 79 ASP H H 1 8.541 0.03 . 1 . . 107 . A 79 ASP H . 19178 1 648 . 1 1 79 79 ASP HA H 1 4.353 0.03 . 1 . . 492 . A 79 ASP HA . 19178 1 649 . 1 1 79 79 ASP HB2 H 1 2.679 0.03 . 2 . . 494 . A 79 ASP HB2 . 19178 1 650 . 1 1 79 79 ASP HB3 H 1 2.744 0.03 . 2 . . 493 . A 79 ASP HB3 . 19178 1 651 . 1 1 79 79 ASP C C 13 179.289 0.20 . 1 . . 222 . A 79 ASP C . 19178 1 652 . 1 1 79 79 ASP CA C 13 57.245 0.20 . 1 . . 207 . A 79 ASP CA . 19178 1 653 . 1 1 79 79 ASP N N 15 118.165 0.10 . 1 . . 108 . A 79 ASP N . 19178 1 654 . 1 1 80 80 ALA H H 1 7.727 0.03 . 1 . . 85 . A 80 ALA H . 19178 1 655 . 1 1 80 80 ALA HA H 1 4.340 0.03 . 1 . . 491 . A 80 ALA HA . 19178 1 656 . 1 1 80 80 ALA HB1 H 1 1.564 0.03 . 1 . . 380 . A 80 ALA HB1 . 19178 1 657 . 1 1 80 80 ALA HB2 H 1 1.564 0.03 . 1 . . 380 . A 80 ALA HB2 . 19178 1 658 . 1 1 80 80 ALA HB3 H 1 1.564 0.03 . 1 . . 380 . A 80 ALA HB3 . 19178 1 659 . 1 1 80 80 ALA C C 13 179.265 0.20 . 1 . . 233 . A 80 ALA C . 19178 1 660 . 1 1 80 80 ALA CA C 13 54.979 0.20 . 1 . . 206 . A 80 ALA CA . 19178 1 661 . 1 1 80 80 ALA CB C 13 18.254 0.20 . 1 . . 750 . A 80 ALA CB . 19178 1 662 . 1 1 80 80 ALA N N 15 122.362 0.10 . 1 . . 86 . A 80 ALA N . 19178 1 663 . 1 1 81 81 TYR H H 1 9.037 0.03 . 1 . . 19 . A 81 TYR H . 19178 1 664 . 1 1 81 81 TYR HA H 1 4.115 0.03 . 1 . . 490 . A 81 TYR HA . 19178 1 665 . 1 1 81 81 TYR HB2 H 1 3.193 0.03 . 2 . . 749 . A 81 TYR HB2 . 19178 1 666 . 1 1 81 81 TYR HB3 H 1 3.176 0.03 . 2 . . 748 . A 81 TYR HB3 . 19178 1 667 . 1 1 81 81 TYR HD1 H 1 6.944 0.03 . 3 . . 737 . A 81 TYR HD1 . 19178 1 668 . 1 1 81 81 TYR HD2 H 1 6.944 0.03 . 3 . . 737 . A 81 TYR HD2 . 19178 1 669 . 1 1 81 81 TYR HE1 H 1 6.792 0.03 . 3 . . 818 . A 81 TYR HE1 . 19178 1 670 . 1 1 81 81 TYR HE2 H 1 6.792 0.03 . 3 . . 818 . A 81 TYR HE2 . 19178 1 671 . 1 1 81 81 TYR C C 13 178.146 0.20 . 1 . . 232 . A 81 TYR C . 19178 1 672 . 1 1 81 81 TYR CA C 13 61.635 0.20 . 1 . . 204 . A 81 TYR CA . 19178 1 673 . 1 1 81 81 TYR CB C 13 38.115 0.20 . 1 . . 205 . A 81 TYR CB . 19178 1 674 . 1 1 81 81 TYR N N 15 118.882 0.10 . 1 . . 20 . A 81 TYR N . 19178 1 675 . 1 1 82 82 GLU H H 1 8.854 0.03 . 1 . . 15 . A 82 GLU H . 19178 1 676 . 1 1 82 82 GLU HA H 1 3.816 0.03 . 1 . . 489 . A 82 GLU HA . 19178 1 677 . 1 1 82 82 GLU HB2 H 1 2.020 0.03 . 2 . . 487 . A 82 GLU HB2 . 19178 1 678 . 1 1 82 82 GLU HB3 H 1 2.149 0.03 . 2 . . 488 . A 82 GLU HB3 . 19178 1 679 . 1 1 82 82 GLU HG2 H 1 2.335 0.03 . 2 . . 486 . A 82 GLU HG2 . 19178 1 680 . 1 1 82 82 GLU HG3 H 1 2.327 0.03 . 2 . . 485 . A 82 GLU HG3 . 19178 1 681 . 1 1 82 82 GLU C C 13 178.664 0.20 . 1 . . 234 . A 82 GLU C . 19178 1 682 . 1 1 82 82 GLU CA C 13 59.304 0.20 . 1 . . 202 . A 82 GLU CA . 19178 1 683 . 1 1 82 82 GLU CB C 13 28.848 0.20 . 1 . . 203 . A 82 GLU CB . 19178 1 684 . 1 1 82 82 GLU CG C 13 37.714 0.20 . 1 . . 401 . A 82 GLU CG . 19178 1 685 . 1 1 82 82 GLU N N 15 116.630 0.10 . 1 . . 16 . A 82 GLU N . 19178 1 686 . 1 1 83 83 SER H H 1 7.573 0.03 . 1 . . 62 . A 83 SER H . 19178 1 687 . 1 1 83 83 SER HA H 1 4.164 0.03 . 1 . . 482 . A 83 SER HA . 19178 1 688 . 1 1 83 83 SER HB2 H 1 3.367 0.03 . 2 . . 484 . A 83 SER HB2 . 19178 1 689 . 1 1 83 83 SER HB3 H 1 3.350 0.03 . 2 . . 483 . A 83 SER HB3 . 19178 1 690 . 1 1 83 83 SER C C 13 174.387 0.20 . 1 . . 235 . A 83 SER C . 19178 1 691 . 1 1 83 83 SER CA C 13 61.038 0.20 . 1 . . 200 . A 83 SER CA . 19178 1 692 . 1 1 83 83 SER CB C 13 63.152 0.20 . 1 . . 201 . A 83 SER CB . 19178 1 693 . 1 1 83 83 SER N N 15 114.004 0.10 . 1 . . 61 . A 83 SER N . 19178 1 694 . 1 1 84 84 TYR H H 1 7.319 0.03 . 1 . . 70 . A 84 TYR H . 19178 1 695 . 1 1 84 84 TYR HA H 1 4.595 0.03 . 1 . . 481 . A 84 TYR HA . 19178 1 696 . 1 1 84 84 TYR HB2 H 1 3.138 0.03 . 2 . . 480 . A 84 TYR HB2 . 19178 1 697 . 1 1 84 84 TYR HB3 H 1 3.154 0.03 . 2 . . 479 . A 84 TYR HB3 . 19178 1 698 . 1 1 84 84 TYR HD1 H 1 7.215 0.03 . 3 . . 632 . A 84 TYR HD1 . 19178 1 699 . 1 1 84 84 TYR HD2 H 1 7.215 0.03 . 3 . . 632 . A 84 TYR HD2 . 19178 1 700 . 1 1 84 84 TYR HE1 H 1 6.816 0.03 . 3 . . 611 . A 84 TYR HE1 . 19178 1 701 . 1 1 84 84 TYR HE2 H 1 6.816 0.03 . 3 . . 611 . A 84 TYR HE2 . 19178 1 702 . 1 1 84 84 TYR C C 13 174.434 0.20 . 1 . . 236 . A 84 TYR C . 19178 1 703 . 1 1 84 84 TYR CA C 13 58.871 0.20 . 1 . . 198 . A 84 TYR CA . 19178 1 704 . 1 1 84 84 TYR CB C 13 41.746 0.20 . 1 . . 199 . A 84 TYR CB . 19178 1 705 . 1 1 84 84 TYR CD1 C 13 133.624 0.20 . 3 . . 631 . A 84 TYR CD1 . 19178 1 706 . 1 1 84 84 TYR CD2 C 13 133.624 0.20 . 3 . . 631 . A 84 TYR CD2 . 19178 1 707 . 1 1 84 84 TYR CE1 C 13 117.512 0.20 . 3 . . 612 . A 84 TYR CE1 . 19178 1 708 . 1 1 84 84 TYR CE2 C 13 117.512 0.20 . 3 . . 612 . A 84 TYR CE2 . 19178 1 709 . 1 1 84 84 TYR N N 15 117.323 0.10 . 1 . . 69 . A 84 TYR N . 19178 1 710 . 1 1 85 85 CYS H H 1 7.670 0.03 . 1 . . 76 . A 85 CYS H . 19178 1 711 . 1 1 85 85 CYS HA H 1 3.940 0.03 . 1 . . 478 . A 85 CYS HA . 19178 1 712 . 1 1 85 85 CYS HB2 H 1 2.230 0.03 . 2 . . 742 . A 85 CYS HB2 . 19178 1 713 . 1 1 85 85 CYS HB3 H 1 2.888 0.03 . 2 . . 741 . A 85 CYS HB3 . 19178 1 714 . 1 1 85 85 CYS C C 13 176.178 0.20 . 1 . . 237 . A 85 CYS C . 19178 1 715 . 1 1 85 85 CYS CA C 13 58.817 0.20 . 1 . . 196 . A 85 CYS CA . 19178 1 716 . 1 1 85 85 CYS CB C 13 26.042 0.20 . 1 . . 197 . A 85 CYS CB . 19178 1 717 . 1 1 85 85 CYS N N 15 118.762 0.10 . 1 . . 75 . A 85 CYS N . 19178 1 718 . 1 1 86 86 GLY H H 1 10.799 0.03 . 1 . . 738 . A 86 GLY H . 19178 1 719 . 1 1 86 86 GLY HA2 H 1 4.094 0.03 . 2 . . 740 . A 86 GLY HA2 . 19178 1 720 . 1 1 86 86 GLY HA3 H 1 3.738 0.03 . 2 . . 477 . A 86 GLY HA3 . 19178 1 721 . 1 1 86 86 GLY C C 13 174.587 0.20 . 1 . . 238 . A 86 GLY C . 19178 1 722 . 1 1 86 86 GLY CA C 13 45.214 0.20 . 1 . . 195 . A 86 GLY CA . 19178 1 723 . 1 1 86 86 GLY N N 15 113.730 0.10 . 1 . . 739 . A 86 GLY N . 19178 1 724 . 1 1 87 87 ILE H H 1 8.023 0.03 . 1 . . 743 . A 87 ILE H . 19178 1 725 . 1 1 87 87 ILE HA H 1 4.291 0.03 . 1 . . 473 . A 87 ILE HA . 19178 1 726 . 1 1 87 87 ILE HB H 1 2.393 0.03 . 1 . . 474 . A 87 ILE HB . 19178 1 727 . 1 1 87 87 ILE HG12 H 1 1.028 0.03 . 2 . . 475 . A 87 ILE HG12 . 19178 1 728 . 1 1 87 87 ILE HG13 H 1 1.042 0.03 . 2 . . 476 . A 87 ILE HG13 . 19178 1 729 . 1 1 87 87 ILE HG21 H 1 1.067 0.03 . 1 . . 638 . A 87 ILE HG21 . 19178 1 730 . 1 1 87 87 ILE HG22 H 1 1.067 0.03 . 1 . . 638 . A 87 ILE HG22 . 19178 1 731 . 1 1 87 87 ILE HG23 H 1 1.067 0.03 . 1 . . 638 . A 87 ILE HG23 . 19178 1 732 . 1 1 87 87 ILE HD11 H 1 0.990 0.03 . 1 . . 354 . A 87 ILE HD11 . 19178 1 733 . 1 1 87 87 ILE HD12 H 1 0.990 0.03 . 1 . . 354 . A 87 ILE HD12 . 19178 1 734 . 1 1 87 87 ILE HD13 H 1 0.990 0.03 . 1 . . 354 . A 87 ILE HD13 . 19178 1 735 . 1 1 87 87 ILE C C 13 174.340 0.20 . 1 . . 239 . A 87 ILE C . 19178 1 736 . 1 1 87 87 ILE CA C 13 60.968 0.20 . 1 . . 193 . A 87 ILE CA . 19178 1 737 . 1 1 87 87 ILE CB C 13 35.512 0.20 . 1 . . 194 . A 87 ILE CB . 19178 1 738 . 1 1 87 87 ILE CG1 C 13 26.751 0.20 . 1 . . 637 . A 87 ILE CG1 . 19178 1 739 . 1 1 87 87 ILE CG2 C 13 17.360 0.20 . 1 . . 639 . A 87 ILE CG2 . 19178 1 740 . 1 1 87 87 ILE CD1 C 13 12.846 0.20 . 1 . . 355 . A 87 ILE CD1 . 19178 1 741 . 1 1 87 87 ILE N N 15 122.743 0.10 . 1 . . 132 . A 87 ILE N . 19178 1 742 . 1 1 88 88 ASP H H 1 8.127 0.03 . 1 . . 51 . A 88 ASP H . 19178 1 743 . 1 1 88 88 ASP HA H 1 4.750 0.03 . 1 . . 470 . A 88 ASP HA . 19178 1 744 . 1 1 88 88 ASP HB2 H 1 2.598 0.03 . 2 . . 472 . A 88 ASP HB2 . 19178 1 745 . 1 1 88 88 ASP HB3 H 1 2.694 0.03 . 2 . . 471 . A 88 ASP HB3 . 19178 1 746 . 1 1 88 88 ASP C C 13 175.895 0.20 . 1 . . 240 . A 88 ASP C . 19178 1 747 . 1 1 88 88 ASP CA C 13 54.319 0.20 . 1 . . 191 . A 88 ASP CA . 19178 1 748 . 1 1 88 88 ASP CB C 13 41.692 0.20 . 1 . . 192 . A 88 ASP CB . 19178 1 749 . 1 1 88 88 ASP N N 15 125.059 0.10 . 1 . . 52 . A 88 ASP N . 19178 1 750 . 1 1 89 89 ASP H H 1 7.617 0.03 . 1 . . 74 . A 89 ASP H . 19178 1 751 . 1 1 89 89 ASP HA H 1 4.822 0.03 . 1 . . 467 . A 89 ASP HA . 19178 1 752 . 1 1 89 89 ASP HB2 H 1 2.422 0.03 . 2 . . 469 . A 89 ASP HB2 . 19178 1 753 . 1 1 89 89 ASP HB3 H 1 2.513 0.03 . 2 . . 468 . A 89 ASP HB3 . 19178 1 754 . 1 1 89 89 ASP C C 13 174.069 0.20 . 1 . . 241 . A 89 ASP C . 19178 1 755 . 1 1 89 89 ASP CA C 13 52.369 0.20 . 1 . . 189 . A 89 ASP CA . 19178 1 756 . 1 1 89 89 ASP CB C 13 43.625 0.20 . 1 . . 190 . A 89 ASP CB . 19178 1 757 . 1 1 89 89 ASP N N 15 117.971 0.10 . 1 . . 73 . A 89 ASP N . 19178 1 758 . 1 1 90 90 CYS H H 1 8.936 0.03 . 1 . . 34 . A 90 CYS H . 19178 1 759 . 1 1 90 90 CYS C C 13 175.636 0.20 . 1 . . 242 . A 90 CYS C . 19178 1 760 . 1 1 90 90 CYS CA C 13 56.215 0.20 . 1 . . 188 . A 90 CYS CA . 19178 1 761 . 1 1 90 90 CYS N N 15 126.238 0.10 . 1 . . 33 . A 90 CYS N . 19178 1 762 . 1 1 91 91 PRO HA H 1 4.460 0.03 . 1 . . 460 . A 91 PRO HA . 19178 1 763 . 1 1 91 91 PRO HB2 H 1 1.970 0.03 . 2 . . 462 . A 91 PRO HB2 . 19178 1 764 . 1 1 91 91 PRO HB3 H 1 1.968 0.03 . 2 . . 461 . A 91 PRO HB3 . 19178 1 765 . 1 1 91 91 PRO HG2 H 1 0.897 0.03 . 1 . . 465 . A 91 PRO HG2 . 19178 1 766 . 1 1 91 91 PRO HG3 H 1 0.897 0.03 . 1 . . 466 . A 91 PRO HG3 . 19178 1 767 . 1 1 91 91 PRO HD2 H 1 2.115 0.03 . 2 . . 464 . A 91 PRO HD2 . 19178 1 768 . 1 1 91 91 PRO HD3 H 1 2.106 0.03 . 2 . . 463 . A 91 PRO HD3 . 19178 1 769 . 1 1 91 91 PRO C C 13 178.629 0.20 . 1 . . 243 . A 91 PRO C . 19178 1 770 . 1 1 91 91 PRO CA C 13 64.614 0.20 . 1 . . 186 . A 91 PRO CA . 19178 1 771 . 1 1 91 91 PRO CB C 13 32.208 0.20 . 1 . . 187 . A 91 PRO CB . 19178 1 772 . 1 1 91 91 PRO CG C 13 27.474 0.20 . 1 . . 400 . A 91 PRO CG . 19178 1 773 . 1 1 92 92 GLN H H 1 8.253 0.03 . 1 . . 100 . A 92 GLN H . 19178 1 774 . 1 1 92 92 GLN HA H 1 4.060 0.03 . 1 . . 455 . A 92 GLN HA . 19178 1 775 . 1 1 92 92 GLN HB2 H 1 0.616 0.03 . 2 . . 459 . A 92 GLN HB2 . 19178 1 776 . 1 1 92 92 GLN HB3 H 1 1.015 0.03 . 2 . . 702 . A 92 GLN HB3 . 19178 1 777 . 1 1 92 92 GLN HG2 H 1 2.046 0.03 . 2 . . 457 . A 92 GLN HG2 . 19178 1 778 . 1 1 92 92 GLN HG3 H 1 2.041 0.03 . 2 . . 456 . A 92 GLN HG3 . 19178 1 779 . 1 1 92 92 GLN HE21 H 1 6.976 0.03 . 1 . . 161 . A 92 GLN HE21 . 19178 1 780 . 1 1 92 92 GLN HE22 H 1 7.239 0.03 . 1 . . 159 . A 92 GLN HE22 . 19178 1 781 . 1 1 92 92 GLN C C 13 178.181 0.20 . 1 . . 244 . A 92 GLN C . 19178 1 782 . 1 1 92 92 GLN CA C 13 57.837 0.20 . 1 . . 185 . A 92 GLN CA . 19178 1 783 . 1 1 92 92 GLN CB C 13 28.252 0.20 . 1 . . 184 . A 92 GLN CB . 19178 1 784 . 1 1 92 92 GLN CG C 13 34.786 0.20 . 1 . . 399 . A 92 GLN CG . 19178 1 785 . 1 1 92 92 GLN N N 15 119.363 0.10 . 1 . . 99 . A 92 GLN N . 19178 1 786 . 1 1 92 92 GLN NE2 N 15 112.584 0.10 . 1 . . 160 . A 92 GLN NE2 . 19178 1 787 . 1 1 93 93 CYS H H 1 8.581 0.03 . 1 . . 123 . A 93 CYS H . 19178 1 788 . 1 1 93 93 CYS HA H 1 4.269 0.03 . 1 . . 453 . A 93 CYS HA . 19178 1 789 . 1 1 93 93 CYS HB2 H 1 3.057 0.03 . 2 . . 458 . A 93 CYS HB2 . 19178 1 790 . 1 1 93 93 CYS HB3 H 1 2.902 0.03 . 2 . . 454 . A 93 CYS HB3 . 19178 1 791 . 1 1 93 93 CYS C C 13 177.180 0.20 . 1 . . 245 . A 93 CYS C . 19178 1 792 . 1 1 93 93 CYS CA C 13 64.366 0.20 . 1 . . 183 . A 93 CYS CA . 19178 1 793 . 1 1 93 93 CYS CB C 13 30.379 0.20 . 1 . . 182 . A 93 CYS CB . 19178 1 794 . 1 1 93 93 CYS N N 15 124.725 0.10 . 1 . . 122 . A 93 CYS N . 19178 1 795 . 1 1 94 94 SER H H 1 7.753 0.03 . 1 . . 63 . A 94 SER H . 19178 1 796 . 1 1 94 94 SER HA H 1 4.277 0.03 . 1 . . 452 . A 94 SER HA . 19178 1 797 . 1 1 94 94 SER HB2 H 1 3.835 0.03 . 2 . . 451 . A 94 SER HB2 . 19178 1 798 . 1 1 94 94 SER HB3 H 1 3.838 0.03 . 2 . . 450 . A 94 SER HB3 . 19178 1 799 . 1 1 94 94 SER C C 13 174.481 0.20 . 1 . . 246 . A 94 SER C . 19178 1 800 . 1 1 94 94 SER CA C 13 59.432 0.20 . 1 . . 181 . A 94 SER CA . 19178 1 801 . 1 1 94 94 SER CB C 13 63.217 0.20 . 1 . . 180 . A 94 SER CB . 19178 1 802 . 1 1 94 94 SER N N 15 113.467 0.10 . 1 . . 64 . A 94 SER N . 19178 1 803 . 1 1 95 95 LYS H H 1 7.520 0.03 . 1 . . 83 . A 95 LYS H . 19178 1 804 . 1 1 95 95 LYS HA H 1 4.211 0.03 . 1 . . 443 . A 95 LYS HA . 19178 1 805 . 1 1 95 95 LYS HB2 H 1 1.701 0.03 . 2 . . 445 . A 95 LYS HB2 . 19178 1 806 . 1 1 95 95 LYS HB3 H 1 1.691 0.03 . 2 . . 444 . A 95 LYS HB3 . 19178 1 807 . 1 1 95 95 LYS HG2 H 1 1.580 0.03 . 1 . . 447 . A 95 LYS HG2 . 19178 1 808 . 1 1 95 95 LYS HG3 H 1 1.580 0.03 . 1 . . 446 . A 95 LYS HG3 . 19178 1 809 . 1 1 95 95 LYS HD2 H 1 1.285 0.03 . 2 . . 449 . A 95 LYS HD2 . 19178 1 810 . 1 1 95 95 LYS HD3 H 1 1.296 0.03 . 2 . . 448 . A 95 LYS HD3 . 19178 1 811 . 1 1 95 95 LYS HE2 H 1 2.936 0.03 . 1 . . 442 . A 95 LYS HE2 . 19178 1 812 . 1 1 95 95 LYS HE3 H 1 2.936 0.03 . 1 . . 441 . A 95 LYS HE3 . 19178 1 813 . 1 1 95 95 LYS C C 13 176.237 0.20 . 1 . . 247 . A 95 LYS C . 19178 1 814 . 1 1 95 95 LYS CA C 13 56.622 0.20 . 1 . . 178 . A 95 LYS CA . 19178 1 815 . 1 1 95 95 LYS CB C 13 32.756 0.20 . 1 . . 179 . A 95 LYS CB . 19178 1 816 . 1 1 95 95 LYS CG C 13 24.378 0.20 . 1 . . 398 . A 95 LYS CG . 19178 1 817 . 1 1 95 95 LYS CD C 13 29.128 0.20 . 1 . . 396 . A 95 LYS CD . 19178 1 818 . 1 1 95 95 LYS CE C 13 42.120 0.20 . 1 . . 397 . A 95 LYS CE . 19178 1 819 . 1 1 95 95 LYS N N 15 121.369 0.10 . 1 . . 84 . A 95 LYS N . 19178 1 820 . 1 1 96 96 TYR H H 1 8.005 0.03 . 1 . . 127 . A 96 TYR H . 19178 1 821 . 1 1 96 96 TYR HA H 1 4.559 0.03 . 1 . . 438 . A 96 TYR HA . 19178 1 822 . 1 1 96 96 TYR HB2 H 1 2.959 0.03 . 2 . . 440 . A 96 TYR HB2 . 19178 1 823 . 1 1 96 96 TYR HB3 H 1 3.070 0.03 . 2 . . 439 . A 96 TYR HB3 . 19178 1 824 . 1 1 96 96 TYR HD1 H 1 7.133 0.03 . 3 . . 595 . A 96 TYR HD1 . 19178 1 825 . 1 1 96 96 TYR HD2 H 1 7.133 0.03 . 3 . . 595 . A 96 TYR HD2 . 19178 1 826 . 1 1 96 96 TYR HE1 H 1 6.827 0.03 . 3 . . 596 . A 96 TYR HE1 . 19178 1 827 . 1 1 96 96 TYR HE2 H 1 6.827 0.03 . 3 . . 596 . A 96 TYR HE2 . 19178 1 828 . 1 1 96 96 TYR C C 13 175.577 0.20 . 1 . . 248 . A 96 TYR C . 19178 1 829 . 1 1 96 96 TYR CA C 13 58.039 0.20 . 1 . . 175 . A 96 TYR CA . 19178 1 830 . 1 1 96 96 TYR CB C 13 38.694 0.20 . 1 . . 177 . A 96 TYR CB . 19178 1 831 . 1 1 96 96 TYR CD1 C 13 133.052 0.20 . 3 . . 601 . A 96 TYR CD1 . 19178 1 832 . 1 1 96 96 TYR CD2 C 13 133.052 0.20 . 3 . . 601 . A 96 TYR CD2 . 19178 1 833 . 1 1 96 96 TYR CE1 C 13 118.035 0.20 . 3 . . 602 . A 96 TYR CE1 . 19178 1 834 . 1 1 96 96 TYR CE2 C 13 118.035 0.20 . 3 . . 602 . A 96 TYR CE2 . 19178 1 835 . 1 1 96 96 TYR N N 15 121.000 0.10 . 1 . . 126 . A 96 TYR N . 19178 1 836 . 1 1 97 97 ILE H H 1 7.832 0.03 . 1 . . 92 . A 97 ILE H . 19178 1 837 . 1 1 97 97 ILE HA H 1 4.120 0.03 . 1 . . 434 . A 97 ILE HA . 19178 1 838 . 1 1 97 97 ILE HB H 1 1.802 0.03 . 1 . . 435 . A 97 ILE HB . 19178 1 839 . 1 1 97 97 ILE HG12 H 1 1.414 0.03 . 2 . . 436 . A 97 ILE HG12 . 19178 1 840 . 1 1 97 97 ILE HG13 H 1 1.108 0.03 . 2 . . 437 . A 97 ILE HG13 . 19178 1 841 . 1 1 97 97 ILE HG21 H 1 0.876 0.03 . 1 . . 362 . A 97 ILE HG21 . 19178 1 842 . 1 1 97 97 ILE HG22 H 1 0.876 0.03 . 1 . . 362 . A 97 ILE HG22 . 19178 1 843 . 1 1 97 97 ILE HG23 H 1 0.876 0.03 . 1 . . 362 . A 97 ILE HG23 . 19178 1 844 . 1 1 97 97 ILE HD11 H 1 0.857 0.03 . 1 . . 356 . A 97 ILE HD11 . 19178 1 845 . 1 1 97 97 ILE HD12 H 1 0.857 0.03 . 1 . . 356 . A 97 ILE HD12 . 19178 1 846 . 1 1 97 97 ILE HD13 H 1 0.857 0.03 . 1 . . 356 . A 97 ILE HD13 . 19178 1 847 . 1 1 97 97 ILE C C 13 175.194 0.20 . 1 . . 249 . A 97 ILE C . 19178 1 848 . 1 1 97 97 ILE CA C 13 60.929 0.20 . 1 . . 173 . A 97 ILE CA . 19178 1 849 . 1 1 97 97 ILE CB C 13 39.044 0.20 . 1 . . 174 . A 97 ILE CB . 19178 1 850 . 1 1 97 97 ILE CG1 C 13 27.212 0.20 . 1 . . 395 . A 97 ILE CG1 . 19178 1 851 . 1 1 97 97 ILE CG2 C 13 17.352 0.20 . 1 . . 363 . A 97 ILE CG2 . 19178 1 852 . 1 1 97 97 ILE CD1 C 13 13.004 0.20 . 1 . . 357 . A 97 ILE CD1 . 19178 1 853 . 1 1 97 97 ILE N N 15 123.003 0.10 . 1 . . 91 . A 97 ILE N . 19178 1 854 . 1 1 98 98 ASP H H 1 8.245 0.03 . 1 . . 56 . A 98 ASP H . 19178 1 855 . 1 1 98 98 ASP HA H 1 4.627 0.03 . 1 . . 431 . A 98 ASP HA . 19178 1 856 . 1 1 98 98 ASP HB2 H 1 2.529 0.03 . 2 . . 433 . A 98 ASP HB2 . 19178 1 857 . 1 1 98 98 ASP HB3 H 1 2.748 0.03 . 2 . . 432 . A 98 ASP HB3 . 19178 1 858 . 1 1 98 98 ASP C C 13 174.976 0.20 . 1 . . 250 . A 98 ASP C . 19178 1 859 . 1 1 98 98 ASP CA C 13 54.184 0.20 . 1 . . 171 . A 98 ASP CA . 19178 1 860 . 1 1 98 98 ASP CB C 13 41.502 0.20 . 1 . . 172 . A 98 ASP CB . 19178 1 861 . 1 1 98 98 ASP N N 15 125.070 0.10 . 1 . . 55 . A 98 ASP N . 19178 1 862 . 1 1 99 99 ASP H H 1 7.895 0.03 . 1 . . 45 . A 99 ASP H . 19178 1 863 . 1 1 99 99 ASP CA C 13 56.018 0.20 . 1 . . 169 . A 99 ASP CA . 19178 1 864 . 1 1 99 99 ASP CB C 13 42.513 0.20 . 1 . . 170 . A 99 ASP CB . 19178 1 865 . 1 1 99 99 ASP N N 15 126.602 0.10 . 1 . . 46 . A 99 ASP N . 19178 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_peak_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list _Spectral_peak_list.Entry_ID 19178 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC/HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 1H . . 3662.12109375 . . . . . . . 19178 1 2 . . N 15 15N . . 1350.00000000 . . . . . . . 19178 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . 19178 1 2 1.0 . . 19178 1 3 1.0 . . 19178 1 4 1.0 . . 19178 1 5 1.0 . . 19178 1 6 1.0 . . 19178 1 7 1.0 . . 19178 1 8 1.0 . . 19178 1 9 1.0 . . 19178 1 10 1.0 . . 19178 1 11 1.0 . . 19178 1 12 1.0 . . 19178 1 13 1.0 . . 19178 1 14 1.0 . . 19178 1 15 1.0 . . 19178 1 16 1.0 . . 19178 1 17 1.0 . . 19178 1 18 1.0 . . 19178 1 19 1.0 . . 19178 1 20 1.0 . . 19178 1 21 1.0 . . 19178 1 22 1.0 . . 19178 1 23 1.0 . . 19178 1 24 1.0 . . 19178 1 25 1.0 . . 19178 1 26 1.0 . . 19178 1 27 1.0 . . 19178 1 28 1.0 . . 19178 1 29 1.0 . . 19178 1 30 1.0 . . 19178 1 31 1.0 . . 19178 1 32 1.0 . . 19178 1 33 1.0 . . 19178 1 34 1.0 . . 19178 1 35 1.0 . . 19178 1 36 1.0 . . 19178 1 37 1.0 . . 19178 1 38 1.0 . . 19178 1 39 1.0 . . 19178 1 40 1.0 . . 19178 1 41 1.0 . . 19178 1 42 1.0 . . 19178 1 43 1.0 . . 19178 1 44 1.0 . . 19178 1 45 1.0 . . 19178 1 46 1.0 . . 19178 1 47 1.0 . . 19178 1 48 1.0 . . 19178 1 49 1.0 . . 19178 1 50 1.0 . . 19178 1 51 1.0 . . 19178 1 52 1.0 . . 19178 1 53 1.0 . . 19178 1 54 1.0 . . 19178 1 55 1.0 . . 19178 1 56 1.0 . . 19178 1 57 1.0 . . 19178 1 58 1.0 . . 19178 1 59 1.0 . . 19178 1 60 1.0 . . 19178 1 61 1.0 . . 19178 1 62 1.0 . . 19178 1 63 1.0 . . 19178 1 64 1.0 . . 19178 1 65 1.0 . . 19178 1 66 1.0 . . 19178 1 67 1.0 . . 19178 1 68 1.0 . . 19178 1 69 1.0 . . 19178 1 70 1.0 . . 19178 1 71 1.0 . . 19178 1 72 1.0 . . 19178 1 73 1.0 . . 19178 1 74 1.0 . . 19178 1 75 1.0 . . 19178 1 76 1.0 . . 19178 1 77 1.0 . . 19178 1 78 1.0 . . 19178 1 79 1.0 . . 19178 1 80 1.0 . . 19178 1 81 1.0 . . 19178 1 82 1.0 . . 19178 1 83 1.0 . . 19178 1 84 1.0 . . 19178 1 85 1.0 . . 19178 1 86 1.0 . . 19178 1 87 1.0 . . 19178 1 88 1.0 . . 19178 1 89 1.0 . . 19178 1 90 1.0 . . 19178 1 91 1.0 . . 19178 1 92 1.0 . . 19178 1 93 1.0 . . 19178 1 94 1.0 . . 19178 1 95 1.0 . . 19178 1 96 1.0 . . 19178 1 97 1.0 . . 19178 1 98 1.0 . . 19178 1 99 1.0 . . 19178 1 100 1.0 . . 19178 1 101 1.0 . . 19178 1 102 1.0 . . 19178 1 103 1.0 . . 19178 1 104 1.0 . . 19178 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 8376.42968750 . height 19178 1 1 56659.34912110 . volume 19178 1 2 16715.02343750 . height 19178 1 2 115415.83691400 . volume 19178 1 3 14507.36328120 . height 19178 1 3 98948.59130860 . volume 19178 1 4 14318.01562500 . height 19178 1 4 100301.83544900 . volume 19178 1 5 12341.89453120 . height 19178 1 5 86080.62988280 . volume 19178 1 6 3846.24975586 . height 19178 1 6 29324.33105470 . volume 19178 1 7 23073.95507810 . height 19178 1 7 156322.13281200 . volume 19178 1 8 16184.68261720 . height 19178 1 8 108063.06738300 . volume 19178 1 9 18637.09960940 . height 19178 1 9 122682.47656200 . volume 19178 1 10 12196.79296880 . height 19178 1 10 85222.93896480 . volume 19178 1 11 5719.81298828 . height 19178 1 11 41124.97924800 . volume 19178 1 12 13081.96289060 . height 19178 1 12 89419.15429690 . volume 19178 1 13 15773.60937500 . height 19178 1 13 107950.51367200 . volume 19178 1 14 16066.59179690 . height 19178 1 14 110078.95800800 . volume 19178 1 15 10900.23144530 . height 19178 1 15 75739.02148440 . volume 19178 1 16 11919.26171880 . height 19178 1 16 81699.51269530 . volume 19178 1 17 9229.60644531 . height 19178 1 17 65667.09570310 . volume 19178 1 18 14562.24609380 . height 19178 1 18 99605.61865230 . volume 19178 1 19 9165.85156250 . height 19178 1 19 66378.34912110 . volume 19178 1 20 18856.98437500 . height 19178 1 20 124189.70312500 . volume 19178 1 21 16389.65039060 . height 19178 1 21 108689.67089800 . volume 19178 1 22 24260.33593750 . height 19178 1 22 160504.17675800 . volume 19178 1 23 13200.79980470 . height 19178 1 23 91390.70507810 . volume 19178 1 24 244753.62500000 . height 19178 1 24 1386327.77344000 . volume 19178 1 25 7265.94140625 . height 19178 1 25 49458.51049800 . volume 19178 1 26 14211.91503910 . height 19178 1 26 98489.50878910 . volume 19178 1 27 15760.77539060 . height 19178 1 27 106811.01660200 . volume 19178 1 28 13254.92968750 . height 19178 1 28 91281.18115230 . volume 19178 1 29 103318.13281200 . height 19178 1 29 625111.16796900 . volume 19178 1 30 18118.57421880 . height 19178 1 30 123081.15234400 . volume 19178 1 31 21225.79101560 . height 19178 1 31 137724.76660200 . volume 19178 1 32 13520.24414060 . height 19178 1 32 93917.51953120 . volume 19178 1 33 17745.29101560 . height 19178 1 33 116407.53613300 . volume 19178 1 34 13082.11718750 . height 19178 1 34 94274.45019530 . volume 19178 1 35 21769.24414060 . height 19178 1 35 144421.08984400 . volume 19178 1 36 11856.00878910 . height 19178 1 36 82363.64648440 . volume 19178 1 37 30456.82812500 . height 19178 1 37 201009.23828100 . volume 19178 1 38 14042.29589840 . height 19178 1 38 98997.97998050 . volume 19178 1 39 17506.74804690 . height 19178 1 39 118983.29101600 . volume 19178 1 40 19405.77734380 . height 19178 1 40 130105.05957000 . volume 19178 1 41 21138.60546880 . height 19178 1 41 160184.34668000 . volume 19178 1 42 17727.16406250 . height 19178 1 42 133852.96875000 . volume 19178 1 43 17460.59960940 . height 19178 1 43 138598.00781200 . volume 19178 1 44 14804.95117190 . height 19178 1 44 103551.83007800 . volume 19178 1 45 31633.04687500 . height 19178 1 45 207252.51855500 . volume 19178 1 46 10182.49023440 . height 19178 1 46 70954.49707030 . volume 19178 1 47 14289.59179690 . height 19178 1 47 97502.00390620 . volume 19178 1 48 96562.44531250 . height 19178 1 48 583275.37500000 . volume 19178 1 49 25287.29296880 . height 19178 1 49 172055.95312500 . volume 19178 1 50 12985.13574220 . height 19178 1 50 90703.69677730 . volume 19178 1 51 34696.23437500 . height 19178 1 51 230097.63281200 . volume 19178 1 52 18199.03515620 . height 19178 1 52 126148.67773400 . volume 19178 1 53 19067.87109380 . height 19178 1 53 130744.47753900 . volume 19178 1 54 5312.30664062 . height 19178 1 54 39453.11865230 . volume 19178 1 55 15658.58300780 . height 19178 1 55 107621.64941400 . volume 19178 1 56 20264.09375000 . height 19178 1 56 138163.47558600 . volume 19178 1 57 15178.55957030 . height 19178 1 57 105850.62011700 . volume 19178 1 58 16254.99609380 . height 19178 1 58 123084.62500000 . volume 19178 1 59 12643.38281250 . height 19178 1 59 92719.13330080 . volume 19178 1 60 13311.58789060 . height 19178 1 60 95908.46484380 . volume 19178 1 61 11509.90234380 . height 19178 1 61 83517.07080080 . volume 19178 1 62 11936.34277340 . height 19178 1 62 84680.54736330 . volume 19178 1 63 11609.64746090 . height 19178 1 63 85655.71337890 . volume 19178 1 64 17591.57617190 . height 19178 1 64 119297.84277300 . volume 19178 1 65 18651.59375000 . height 19178 1 65 126303.52734400 . volume 19178 1 66 29772.16796880 . height 19178 1 66 196080.32031200 . volume 19178 1 67 32749.54296880 . height 19178 1 67 234196.05468800 . volume 19178 1 68 13590.95214840 . height 19178 1 68 95196.77587890 . volume 19178 1 69 13126.54003910 . height 19178 1 69 90310.27343750 . volume 19178 1 70 55088.26562500 . height 19178 1 70 343511.39453100 . volume 19178 1 71 19478.12695310 . height 19178 1 71 139155.95703100 . volume 19178 1 72 18729.30468750 . height 19178 1 72 137930.29882800 . volume 19178 1 73 20226.61914060 . height 19178 1 73 146814.10644500 . volume 19178 1 74 15024.54882810 . height 19178 1 74 101531.60449200 . volume 19178 1 75 25511.00976560 . height 19178 1 75 182710.76953100 . volume 19178 1 76 20844.82617190 . height 19178 1 76 159078.12793000 . volume 19178 1 77 7089.94628906 . height 19178 1 77 56069.13867190 . volume 19178 1 78 7548.64599609 . height 19178 1 78 52720.55859380 . volume 19178 1 79 14191.39160160 . height 19178 1 79 98774.70214840 . volume 19178 1 80 15964.66210940 . height 19178 1 80 110273.23437500 . volume 19178 1 81 14590.42968750 . height 19178 1 81 100867.06494100 . volume 19178 1 82 20815.72265620 . height 19178 1 82 129723.77246100 . volume 19178 1 83 21025.03320310 . height 19178 1 83 133333.09765600 . volume 19178 1 84 12305.52734380 . height 19178 1 84 86763.53320310 . volume 19178 1 85 32363.42187500 . height 19178 1 85 193059.88378900 . volume 19178 1 86 36306.90234380 . height 19178 1 86 218333.17968800 . volume 19178 1 87 22680.49023440 . height 19178 1 87 145978.85888700 . volume 19178 1 88 22681.95507810 . height 19178 1 88 151396.47363300 . volume 19178 1 89 27268.86914060 . height 19178 1 89 164195.73242200 . volume 19178 1 90 22196.75390620 . height 19178 1 90 137661.71679700 . volume 19178 1 91 29588.55078120 . height 19178 1 91 189873.42968800 . volume 19178 1 92 21309.15429690 . height 19178 1 92 136047.63183600 . volume 19178 1 93 35490.04296880 . height 19178 1 93 209661.46875000 . volume 19178 1 94 20164.54296880 . height 19178 1 94 128383.63671900 . volume 19178 1 95 48867.54296880 . height 19178 1 95 274279.57226600 . volume 19178 1 96 47495.67968750 . height 19178 1 96 311026.32226600 . volume 19178 1 97 21728.68750000 . height 19178 1 97 138613.06933600 . volume 19178 1 98 17228.16992190 . height 19178 1 98 119215.18554700 . volume 19178 1 99 18430.55664060 . height 19178 1 99 136804.60937500 . volume 19178 1 100 9895.35156250 . height 19178 1 100 69057.40429690 . volume 19178 1 101 16537.24414060 . height 19178 1 101 111705.73632800 . volume 19178 1 102 13626.61328120 . height 19178 1 102 95419.91650390 . volume 19178 1 103 17506.74804690 . height 19178 1 103 118983.29101600 . volume 19178 1 104 32049.83593750 . height 19178 1 104 207169.78320300 . volume 19178 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 2 1 10.130 . 26.2417846918 . . . . . . . . . . . 19178 1 2 2 128.878 . 17.3978336155 . . . . . . . . . . . 19178 1 3 1 7.529 . 23.8138594627 . . . . . . . . . . . 19178 1 3 2 110.105 . 17.2816604376 . . . . . . . . . . . 19178 1 4 1 7.330 . 25.9514990648 . . . . . . . . . . . 19178 1 4 2 109.970 . 18.8330501318 . . . . . . . . . . . 19178 1 5 1 8.940 . 24.7450050513 . . . . . . . . . . . 19178 1 5 2 110.755 . 17.8973078728 . . . . . . . . . . . 19178 1 6 1 8.514 . 31.6308752696 . . . . . . . . . . . 19178 1 6 2 110.601 . 21.8855381012 . . . . . . . . . . . 19178 1 7 1 8.869 . 22.6167236964 . . . . . . . . . . . 19178 1 7 2 112.673 . 17.0265018940 . . . . . . . . . . . 19178 1 8 1 9.205 . 24.9498066902 . . . . . . . . . . . 19178 1 8 2 112.184 . 16.7533189058 . . . . . . . . . . . 19178 1 9 1 8.970 . 21.4513519804 . . . . . . . . . . . 19178 1 9 2 115.463 . 16.7488127947 . . . . . . . . . . . 19178 1 10 1 8.854 . 26.0927726030 . . . . . . . . . . . 19178 1 10 2 116.630 . 17.6740139723 . . . . . . . . . . . 19178 1 11 1 9.548 . 30.5321810643 . . . . . . . . . . . 19178 1 11 2 120.775 . 17.6666915417 . . . . . . . . . . . 19178 1 12 1 8.819 . 24.5466821988 . . . . . . . . . . . 19178 1 12 2 122.759 . 17.6559090614 . . . . . . . . . . . 19178 1 13 1 8.918 . 27.2096434037 . . . . . . . . . . . 19178 1 13 2 122.502 . 16.2086427212 . . . . . . . . . . . 19178 1 14 1 8.969 . 25.4914152424 . . . . . . . . . . . 19178 1 14 2 122.034 . 17.1330794692 . . . . . . . . . . . 19178 1 15 1 8.964 . 25.3913539847 . . . . . . . . . . . 19178 1 15 2 120.667 . 17.9041475058 . . . . . . . . . . . 19178 1 16 1 9.026 . 23.9357866247 . . . . . . . . . . . 19178 1 16 2 118.882 . 19.5466250181 . . . . . . . . . . . 19178 1 17 1 8.897 . 27.5672364235 . . . . . . . . . . . 19178 1 17 2 118.703 . 18.3331936598 . . . . . . . . . . . 19178 1 18 1 8.690 . 24.4453611771 . . . . . . . . . . . 19178 1 18 2 117.474 . 17.1812385321 . . . . . . . . . . . 19178 1 19 1 8.817 . 29.7502275308 . . . . . . . . . . . 19178 1 19 2 124.924 . 18.7688782811 . . . . . . . . . . . 19178 1 20 1 8.928 . 21.9470691284 . . . . . . . . . . . 19178 1 20 2 126.238 . 16.4800956845 . . . . . . . . . . . 19178 1 21 1 8.712 . 22.4709510008 . . . . . . . . . . . 19178 1 21 2 126.587 . 16.6680850089 . . . . . . . . . . . 19178 1 22 1 8.568 . 21.9422100385 . . . . . . . . . . . 19178 1 22 2 128.053 . 16.5457963943 . . . . . . . . . . . 19178 1 23 1 7.815 . 27.4759935141 . . . . . . . . . . . 19178 1 23 2 128.130 . 17.1668149531 . . . . . . . . . . . 19178 1 24 1 7.886 . 16.2945079009 . . . . . . . . . . . 19178 1 24 2 126.602 . 13.8820007443 . . . . . . . . . . . 19178 1 25 1 7.888 . 29.0247834126 . . . . . . . . . . . 19178 1 25 2 125.735 . 19.2894145846 . . . . . . . . . . . 19178 1 26 1 7.609 . 24.9798610608 . . . . . . . . . . . 19178 1 26 2 125.787 . 17.8377024829 . . . . . . . . . . . 19178 1 27 1 6.778 . 23.0977735917 . . . . . . . . . . . 19178 1 27 2 123.400 . 17.6584437490 . . . . . . . . . . . 19178 1 28 1 8.311 . 25.0205334425 . . . . . . . . . . . 19178 1 28 2 125.750 . 18.2431720197 . . . . . . . . . . . 19178 1 29 1 8.236 . 17.9933896859 . . . . . . . . . . . 19178 1 29 2 125.070 . 14.8867025971 . . . . . . . . . . . 19178 1 30 1 8.114 . 22.4952464501 . . . . . . . . . . . 19178 1 30 2 125.059 . 17.5373017788 . . . . . . . . . . . 19178 1 31 1 8.239 . 23.5277130604 . . . . . . . . . . . 19178 1 31 2 124.385 . 15.4340341687 . . . . . . . . . . . 19178 1 32 1 7.686 . 23.6295739810 . . . . . . . . . . . 19178 1 32 2 114.041 . 18.9108610153 . . . . . . . . . . . 19178 1 33 1 7.555 . 22.1308147113 . . . . . . . . . . . 19178 1 33 2 114.004 . 16.6307687759 . . . . . . . . . . . 19178 1 34 1 7.095 . 26.8869638443 . . . . . . . . . . . 19178 1 34 2 115.594 . 19.2670047283 . . . . . . . . . . . 19178 1 35 1 7.745 . 22.2269167105 . . . . . . . . . . . 19178 1 35 2 113.467 . 16.4970338345 . . . . . . . . . . . 19178 1 36 1 7.325 . 25.1738647223 . . . . . . . . . . . 19178 1 36 2 117.323 . 17.4883782864 . . . . . . . . . . . 19178 1 37 1 7.614 . 22.7160650889 . . . . . . . . . . . 19178 1 37 2 117.971 . 15.9584730864 . . . . . . . . . . . 19178 1 38 1 7.743 . 24.6413444678 . . . . . . . . . . . 19178 1 38 2 117.049 . 18.4713542461 . . . . . . . . . . . 19178 1 39 1 7.639 . 51.4568616947 . . . . . . . . . . . 19178 1 39 2 118.762 . 17.0052587986 . . . . . . . . . . . 19178 1 40 1 7.658 . 21.6098122994 . . . . . . . . . . . 19178 1 40 2 122.773 . 18.1241422892 . . . . . . . . . . . 19178 1 41 1 7.719 . 56.4955579042 . . . . . . . . . . . 19178 1 41 2 122.370 . 19.9634805322 . . . . . . . . . . . 19178 1 42 1 7.675 . 60.3396378756 . . . . . . . . . . . 19178 1 42 2 122.294 . 19.3117037416 . . . . . . . . . . . 19178 1 43 1 7.695 . 54.3667366505 . . . . . . . . . . . 19178 1 43 2 122.284 . 20.3476667404 . . . . . . . . . . . 19178 1 44 1 7.730 . 25.5784289440 . . . . . . . . . . . 19178 1 44 2 121.444 . 18.0665686727 . . . . . . . . . . . 19178 1 45 1 7.510 . 22.1423325539 . . . . . . . . . . . 19178 1 45 2 121.369 . 16.0325825214 . . . . . . . . . . . 19178 1 46 1 7.718 . 25.8930100203 . . . . . . . . . . . 19178 1 46 2 120.254 . 17.8961813450 . . . . . . . . . . . 19178 1 47 1 7.508 . 23.8131395976 . . . . . . . . . . . 19178 1 47 2 120.141 . 18.0163979530 . . . . . . . . . . . 19178 1 48 1 7.824 . 18.2052100102 . . . . . . . . . . . 19178 1 48 2 123.003 . 14.5242422819 . . . . . . . . . . . 19178 1 49 1 8.207 . 24.2286817630 . . . . . . . . . . . 19178 1 49 2 118.606 . 16.4281547070 . . . . . . . . . . . 19178 1 50 1 8.116 . 25.1508290370 . . . . . . . . . . . 19178 1 50 2 117.961 . 18.5910880566 . . . . . . . . . . . 19178 1 51 1 8.028 . 22.0138366222 . . . . . . . . . . . 19178 1 51 2 119.058 . 17.0308470726 . . . . . . . . . . . 19178 1 52 1 8.244 . 25.5341572364 . . . . . . . . . . . 19178 1 52 2 119.365 . 17.4060612917 . . . . . . . . . . . 19178 1 53 1 8.536 . 22.6941092014 . . . . . . . . . . . 19178 1 53 2 118.165 . 18.1277632713 . . . . . . . . . . . 19178 1 54 1 8.475 . 31.7663898865 . . . . . . . . . . . 19178 1 54 2 117.557 . 19.9511289597 . . . . . . . . . . . 19178 1 55 1 8.615 . 25.5364967982 . . . . . . . . . . . 19178 1 55 2 118.622 . 17.5960421562 . . . . . . . . . . . 19178 1 56 1 8.585 . 23.1002931197 . . . . . . . . . . . 19178 1 56 2 120.487 . 18.0184096098 . . . . . . . . . . . 19178 1 57 1 8.733 . 26.7001588345 . . . . . . . . . . . 19178 1 57 2 120.450 . 18.0262148380 . . . . . . . . . . . 19178 1 58 1 8.723 . 32.2711953322 . . . . . . . . . . . 19178 1 58 2 119.247 . 21.6474384069 . . . . . . . . . . . 19178 1 59 1 8.612 . 77.6869485776 . . . . . . . . . . . 19178 1 59 2 122.013 . 20.1648876071 . . . . . . . . . . . 19178 1 61 1 8.660 . 83.1426266829 . . . . . . . . . . . 19178 1 61 2 121.865 . 18.3526664972 . . . . . . . . . . . 19178 1 62 1 8.464 . 26.8291946650 . . . . . . . . . . . 19178 1 62 2 122.260 . 18.6476960778 . . . . . . . . . . . 19178 1 63 1 8.429 . 30.7780150175 . . . . . . . . . . . 19178 1 63 2 123.344 . 20.3973546624 . . . . . . . . . . . 19178 1 64 1 8.554 . 25.7639741898 . . . . . . . . . . . 19178 1 64 2 125.530 . 16.3297846913 . . . . . . . . . . . 19178 1 65 1 8.574 . 23.9544131358 . . . . . . . . . . . 19178 1 65 2 124.725 . 16.7669579387 . . . . . . . . . . . 19178 1 66 1 8.576 . 21.1410001119 . . . . . . . . . . . 19178 1 66 2 124.028 . 17.0069083571 . . . . . . . . . . . 19178 1 67 1 8.169 . 24.8240102530 . . . . . . . . . . . 19178 1 67 2 121.943 . 19.7607859969 . . . . . . . . . . . 19178 1 68 1 8.062 . 26.3776592414 . . . . . . . . . . . 19178 1 68 2 121.974 . 18.6634272337 . . . . . . . . . . . 19178 1 69 1 8.085 . 26.2846166690 . . . . . . . . . . . 19178 1 69 2 122.743 . 17.1908542514 . . . . . . . . . . . 19178 1 70 1 7.995 . 19.1826069355 . . . . . . . . . . . 19178 1 70 2 121.000 . 15.4456615448 . . . . . . . . . . . 19178 1 71 1 8.354 . 41.9807366530 . . . . . . . . . . . 19178 1 71 2 121.533 . 19.0988302231 . . . . . . . . . . . 19178 1 72 1 8.322 . 46.8533239762 . . . . . . . . . . . 19178 1 72 2 121.441 . 19.1744282842 . . . . . . . . . . . 19178 1 73 1 8.488 . 43.3283242385 . . . . . . . . . . . 19178 1 73 2 119.777 . 17.6890611649 . . . . . . . . . . . 19178 1 74 1 8.379 . 23.1096513669 . . . . . . . . . . . 19178 1 74 2 120.223 . 17.9344832897 . . . . . . . . . . . 19178 1 75 1 8.389 . 26.1588202318 . . . . . . . . . . . 19178 1 75 2 119.436 . 21.3252514601 . . . . . . . . . . . 19178 1 76 1 8.372 . 32.3645978371 . . . . . . . . . . . 19178 1 76 2 119.323 . 23.3402073383 . . . . . . . . . . . 19178 1 77 1 8.440 . 79.9692810774 . . . . . . . . . . . 19178 1 77 2 119.165 . 31.1093866825 . . . . . . . . . . . 19178 1 81 1 8.139 . 24.2943694592 . . . . . . . . . . . 19178 1 81 2 116.272 . 18.0706322193 . . . . . . . . . . . 19178 1 82 1 8.200 . 19.1410347223 . . . . . . . . . . . 19178 1 82 2 116.003 . 15.9891307354 . . . . . . . . . . . 19178 1 83 1 7.031 . 20.0414060752 . . . . . . . . . . . 19178 1 83 2 116.005 . 15.7993912697 . . . . . . . . . . . 19178 1 85 1 7.793 . 16.4357814391 . . . . . . . . . . . 19178 1 85 2 113.007 . 15.3952091932 . . . . . . . . . . . 19178 1 86 1 6.848 . 17.3815042973 . . . . . . . . . . . 19178 1 86 2 113.009 . 15.7009810209 . . . . . . . . . . . 19178 1 87 1 7.677 . 20.6973832051 . . . . . . . . . . . 19178 1 87 2 112.643 . 15.9915447235 . . . . . . . . . . . 19178 1 88 1 6.816 . 38.3761918147 . . . . . . . . . . . 19178 1 88 2 112.640 . 16.1514312029 . . . . . . . . . . . 19178 1 91 1 7.455 . 22.7349615494 . . . . . . . . . . . 19178 1 91 2 111.836 . 16.2399441004 . . . . . . . . . . . 19178 1 92 1 6.935 . 21.4838358959 . . . . . . . . . . . 19178 1 92 2 111.833 . 15.5917882919 . . . . . . . . . . . 19178 1 95 1 7.239 . 15.5769822995 . . . . . . . . . . . 19178 1 95 2 112.571 . 14.6797835827 . . . . . . . . . . . 19178 1 96 1 6.976 . 19.4061250687 . . . . . . . . . . . 19178 1 96 2 112.598 . 17.6972687244 . . . . . . . . . . . 19178 1 98 1 7.392 . 24.8501053651 . . . . . . . . . . . 19178 1 98 2 117.562 . 17.8621441126 . . . . . . . . . . . 19178 1 99 1 8.515 . 46.8182305495 . . . . . . . . . . . 19178 1 99 2 119.738 . 17.7925407887 . . . . . . . . . . . 19178 1 100 1 9.009 . 27.3035858075 . . . . . . . . . . . 19178 1 100 2 127.824 . 17.2969490290 . . . . . . . . . . . 19178 1 101 1 7.230 . 23.6729458570 . . . . . . . . . . . 19178 1 101 2 127.965 . 16.8206289411 . . . . . . . . . . . 19178 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 2 1 1 . . 10.130 . . 1 . 1 1 19 TRP HE1 . . . . . . . . . . 1 . 19178 1 2 2 1 . . 128.878 . . 1 . 1 1 19 TRP NE1 . . . . . . . . . . 2 . 19178 1 3 1 1 . . 7.529 . . 1 . 1 1 28 GLY H . . . . . . . . . . 65 . 19178 1 3 2 1 . . 110.105 . . 1 . 1 1 28 GLY N . . . . . . . . . . 66 . 19178 1 4 1 1 . . 7.330 . . 1 . 1 1 27 SER H . . . . . . . . . . 68 . 19178 1 4 2 1 . . 109.970 . . 1 . 1 1 27 SER N . . . . . . . . . . 67 . 19178 1 5 1 1 . . 8.940 . . 1 . 1 1 26 GLY H . . . . . . . . . . 9 . 19178 1 5 2 1 . . 110.755 . . 1 . 1 1 26 GLY N . . . . . . . . . . 10 . 19178 1 6 1 1 . . 8.514 . . 1 . 1 1 4 GLY H . . . . . . . . . . 12 . 19178 1 6 2 1 . . 110.601 . . 1 . 1 1 4 GLY N . . . . . . . . . . 11 . 19178 1 7 1 1 . . 8.869 . . 1 . 1 1 38 ASP H . . . . . . . . . . 8 . 19178 1 7 2 1 . . 112.673 . . 1 . 1 1 38 ASP N . . . . . . . . . . 7 . 19178 1 8 1 1 . . 9.205 . . 1 . 1 1 44 GLY H . . . . . . . . . . 5 . 19178 1 8 2 1 . . 112.184 . . 1 . 1 1 44 GLY N . . . . . . . . . . 6 . 19178 1 9 1 1 . . 8.970 . . 1 . 1 1 48 SER H . . . . . . . . . . 14 . 19178 1 9 2 1 . . 115.463 . . 1 . 1 1 48 SER N . . . . . . . . . . 13 . 19178 1 10 1 1 . . 8.854 . . 1 . 1 1 82 GLU H . . . . . . . . . . 15 . 19178 1 10 2 1 . . 116.630 . . 1 . 1 1 82 GLU N . . . . . . . . . . 16 . 19178 1 11 1 1 . . 9.548 . . 1 . 1 1 68 ASN H . . . . . . . . . . 3 . 19178 1 11 2 1 . . 120.775 . . 1 . 1 1 68 ASN N . . . . . . . . . . 4 . 19178 1 12 1 1 . . 8.819 . . 1 . 1 1 20 ALA H . . . . . . . . . . 30 . 19178 1 12 2 1 . . 122.759 . . 1 . 1 1 20 ALA N . . . . . . . . . . 29 . 19178 1 13 1 1 . . 8.918 . . 1 . 1 1 35 ILE H . . . . . . . . . . 28 . 19178 1 13 2 1 . . 122.502 . . 1 . 1 1 35 ILE N . . . . . . . . . . 27 . 19178 1 14 1 1 . . 8.969 . . 1 . 1 1 31 ALA H . . . . . . . . . . 26 . 19178 1 14 2 1 . . 122.034 . . 1 . 1 1 31 ALA N . . . . . . . . . . 25 . 19178 1 15 1 1 . . 8.964 . . 1 . 1 1 58 TYR H . . . . . . . . . . 24 . 19178 1 15 2 1 . . 120.667 . . 1 . 1 1 58 TYR N . . . . . . . . . . 23 . 19178 1 16 1 1 . . 9.026 . . 1 . 1 1 81 TYR H . . . . . . . . . . 19 . 19178 1 16 2 1 . . 118.882 . . 1 . 1 1 81 TYR N . . . . . . . . . . 20 . 19178 1 17 1 1 . . 8.897 . . 1 . 1 1 57 LEU H . . . . . . . . . . 17 . 19178 1 17 2 1 . . 118.703 . . 1 . 1 1 57 LEU N . . . . . . . . . . 18 . 19178 1 18 1 1 . . 8.690 . . 1 . 1 1 21 MET H . . . . . . . . . . 22 . 19178 1 18 2 1 . . 117.474 . . 1 . 1 1 21 MET N . . . . . . . . . . 21 . 19178 1 19 1 1 . . 8.817 . . 1 . 1 1 41 LEU H . . . . . . . . . . 32 . 19178 1 19 2 1 . . 124.924 . . 1 . 1 1 41 LEU N . . . . . . . . . . 31 . 19178 1 20 1 1 . . 8.928 . . 1 . 1 1 90 CYS H . . . . . . . . . . 34 . 19178 1 20 2 1 . . 126.238 . . 1 . 1 1 90 CYS N . . . . . . . . . . 33 . 19178 1 21 1 1 . . 8.712 . . 1 . 1 1 47 ALA H . . . . . . . . . . 35 . 19178 1 21 2 1 . . 126.587 . . 1 . 1 1 47 ALA N . . . . . . . . . . 36 . 19178 1 22 1 1 . . 8.568 . . 1 . 1 1 34 ARG H . . . . . . . . . . 38 . 19178 1 22 2 1 . . 128.053 . . 1 . 1 1 34 ARG N . . . . . . . . . . 37 . 19178 1 23 1 1 . . 7.815 . . 1 . 1 1 40 ILE H . . . . . . . . . . 42 . 19178 1 23 2 1 . . 128.130 . . 1 . 1 1 40 ILE N . . . . . . . . . . 41 . 19178 1 24 1 1 . . 7.886 . . 1 . 1 1 99 ASP H . . . . . . . . . . 45 . 19178 1 24 2 1 . . 126.602 . . 1 . 1 1 99 ASP N . . . . . . . . . . 46 . 19178 1 25 1 1 . . 7.888 . . 1 . 1 1 24 LEU H . . . . . . . . . . 47 . 19178 1 25 2 1 . . 125.735 . . 1 . 1 1 24 LEU N . . . . . . . . . . 48 . 19178 1 26 1 1 . . 7.609 . . 1 . 1 1 50 ALA H . . . . . . . . . . 50 . 19178 1 26 2 1 . . 125.787 . . 1 . 1 1 50 ALA N . . . . . . . . . . 49 . 19178 1 27 1 1 . . 6.778 . . 1 . 1 1 73 ALA H . . . . . . . . . . 40 . 19178 1 27 2 1 . . 123.400 . . 1 . 1 1 73 ALA N . . . . . . . . . . 39 . 19178 1 28 1 1 . . 8.311 . . 1 . 1 1 33 CYS H . . . . . . . . . . 58 . 19178 1 28 2 1 . . 125.750 . . 1 . 1 1 33 CYS N . . . . . . . . . . 57 . 19178 1 29 1 1 . . 8.236 . . 1 . 1 1 98 ASP H . . . . . . . . . . 56 . 19178 1 29 2 1 . . 125.070 . . 1 . 1 1 98 ASP N . . . . . . . . . . 55 . 19178 1 30 1 1 . . 8.114 . . 1 . 1 1 88 ASP H . . . . . . . . . . 51 . 19178 1 30 2 1 . . 125.059 . . 1 . 1 1 88 ASP N . . . . . . . . . . 52 . 19178 1 31 1 1 . . 8.239 . . 1 . 1 1 39 VAL H . . . . . . . . . . 54 . 19178 1 31 2 1 . . 124.385 . . 1 . 1 1 39 VAL N . . . . . . . . . . 53 . 19178 1 32 1 1 . . 7.686 . . 1 . 1 1 71 THR H . . . . . . . . . . 59 . 19178 1 32 2 1 . . 114.041 . . 1 . 1 1 71 THR N . . . . . . . . . . 60 . 19178 1 33 1 1 . . 7.555 . . 1 . 1 1 83 SER H . . . . . . . . . . 62 . 19178 1 33 2 1 . . 114.004 . . 1 . 1 1 83 SER N . . . . . . . . . . 61 . 19178 1 34 1 2 . . 7.095 . . 1 . 1 1 30 LEU H . . . . . . . . . . 681 . 19178 1 34 2 2 . . 115.594 . . 1 . 1 1 30 LEU N . . . . . . . . . . 682 . 19178 1 35 1 1 . . 7.745 . . 1 . 1 1 94 SER H . . . . . . . . . . 63 . 19178 1 35 2 1 . . 113.467 . . 1 . 1 1 94 SER N . . . . . . . . . . 64 . 19178 1 36 1 1 . . 7.325 . . 1 . 1 1 84 TYR H . . . . . . . . . . 70 . 19178 1 36 2 1 . . 117.323 . . 1 . 1 1 84 TYR N . . . . . . . . . . 69 . 19178 1 37 1 1 . . 7.614 . . 1 . 1 1 89 ASP H . . . . . . . . . . 74 . 19178 1 37 2 1 . . 117.971 . . 1 . 1 1 89 ASP N . . . . . . . . . . 73 . 19178 1 38 1 1 . . 7.743 . . 1 . 1 1 23 THR H . . . . . . . . . . 71 . 19178 1 38 2 1 . . 117.049 . . 1 . 1 1 23 THR N . . . . . . . . . . 72 . 19178 1 39 1 1 . . 7.639 . . 1 . 1 1 85 CYS H . . . . . . . . . . 76 . 19178 1 39 2 1 . . 118.762 . . 1 . 1 1 85 CYS N . . . . . . . . . . 75 . 19178 1 40 1 1 . . 7.658 . . 1 . 1 1 76 ALA H . . . . . . . . . . 90 . 19178 1 40 2 1 . . 122.773 . . 1 . 1 1 76 ALA N . . . . . . . . . . 89 . 19178 1 41 1 1 . . 7.719 . . 1 . 1 1 80 ALA H . . . . . . . . . . 85 . 19178 1 41 2 1 . . 122.370 . . 1 . 1 1 80 ALA N . . . . . . . . . . 86 . 19178 1 42 1 1 . . 7.675 . . 1 . 1 1 56 TYR H . . . . . . . . . . 87 . 19178 1 42 2 1 . . 122.294 . . 1 . 1 1 56 TYR N . . . . . . . . . . 88 . 19178 1 43 1 1 . . 7.695 . . 1 . 1 1 53 LEU H . . . . . . . . . . 687 . 19178 1 43 2 1 . . 122.284 . . 1 . 1 1 53 LEU N . . . . . . . . . . 688 . 19178 1 44 1 1 . . 7.730 . . 1 . 1 1 29 VAL H . . . . . . . . . . 82 . 19178 1 44 2 1 . . 121.444 . . 1 . 1 1 29 VAL N . . . . . . . . . . 81 . 19178 1 45 1 1 . . 7.510 . . 1 . 1 1 95 LYS H . . . . . . . . . . 83 . 19178 1 45 2 1 . . 121.369 . . 1 . 1 1 95 LYS N . . . . . . . . . . 84 . 19178 1 46 1 1 . . 7.718 . . 1 . 1 1 77 ILE H . . . . . . . . . . 78 . 19178 1 46 2 1 . . 120.254 . . 1 . 1 1 77 ILE N . . . . . . . . . . 77 . 19178 1 47 1 1 . . 7.508 . . 1 . 1 1 72 GLU H . . . . . . . . . . 79 . 19178 1 47 2 1 . . 120.141 . . 1 . 1 1 72 GLU N . . . . . . . . . . 80 . 19178 1 48 1 1 . . 7.824 . . 1 . 1 1 97 ILE H . . . . . . . . . . 92 . 19178 1 48 2 1 . . 123.003 . . 1 . 1 1 97 ILE N . . . . . . . . . . 91 . 19178 1 49 1 1 . . 8.207 . . 1 . 1 1 32 ARG H . . . . . . . . . . 96 . 19178 1 49 2 1 . . 118.606 . . 1 . 1 1 32 ARG N . . . . . . . . . . 95 . 19178 1 50 1 1 . . 8.116 . . 1 . 1 1 55 THR H . . . . . . . . . . 94 . 19178 1 50 2 1 . . 117.961 . . 1 . 1 1 55 THR N . . . . . . . . . . 93 . 19178 1 51 1 1 . . 8.028 . . 1 . 1 1 5 VAL H . . . . . . . . . . 98 . 19178 1 51 2 1 . . 119.058 . . 1 . 1 1 5 VAL N . . . . . . . . . . 97 . 19178 1 52 1 1 . . 8.244 . . 1 . 1 1 92 GLN H . . . . . . . . . . 100 . 19178 1 52 2 1 . . 119.365 . . 1 . 1 1 92 GLN N . . . . . . . . . . 99 . 19178 1 53 1 1 . . 8.536 . . 1 . 1 1 79 ASP H . . . . . . . . . . 107 . 19178 1 53 2 1 . . 118.165 . . 1 . 1 1 79 ASP N . . . . . . . . . . 108 . 19178 1 54 1 1 . . 8.475 . . 1 . 1 1 8 SER H . . . . . . . . . . 101 . 19178 1 54 2 1 . . 117.557 . . 1 . 1 1 8 SER N . . . . . . . . . . 102 . 19178 1 55 1 1 . . 8.615 . . 1 . 1 1 25 MET H . . . . . . . . . . 106 . 19178 1 55 2 1 . . 118.622 . . 1 . 1 1 25 MET N . . . . . . . . . . 105 . 19178 1 56 1 1 . . 8.585 . . 1 . 1 1 75 ASP H . . . . . . . . . . 111 . 19178 1 56 2 1 . . 120.487 . . 1 . 1 1 75 ASP N . . . . . . . . . . 112 . 19178 1 57 1 1 . . 8.733 . . 1 . 1 1 18 GLN H . . . . . . . . . . 110 . 19178 1 57 2 1 . . 120.450 . . 1 . 1 1 18 GLN N . . . . . . . . . . 109 . 19178 1 58 1 1 . . 8.723 . . 1 . 1 1 42 ASP H . . . . . . . . . . 104 . 19178 1 58 2 1 . . 119.247 . . 1 . 1 1 42 ASP N . . . . . . . . . . 103 . 19178 1 59 1 1 . . 8.612 . . 1 . 1 1 70 LEU H . . . . . . . . . . 115 . 19178 1 59 2 1 . . 122.013 . . 1 . 1 1 70 LEU N . . . . . . . . . . 114 . 19178 1 61 2 1 . . 121.865 . . 1 . 1 1 19 TRP N . . . . . . . . . . 113 . 19178 1 62 1 1 . . 8.464 . . 1 . 1 1 78 LYS H . . . . . . . . . . 117 . 19178 1 62 2 1 . . 122.260 . . 1 . . . . . . . . . . . . . . . . 116 . 19178 1 63 1 1 . . 8.429 . . 1 . 1 1 43 SER H . . . . . . . . . . 119 . 19178 1 63 2 1 . . 123.344 . . 1 . 1 1 43 SER N . . . . . . . . . . 118 . 19178 1 64 1 1 . . 8.554 . . 1 . 1 1 10 HIS H . . . . . . . . . . 124 . 19178 1 64 2 1 . . 125.530 . . 1 . 1 1 10 HIS N . . . . . . . . . . 125 . 19178 1 65 1 1 . . 8.574 . . 1 . 1 1 93 CYS H . . . . . . . . . . 123 . 19178 1 65 2 1 . . 124.725 . . 1 . 1 1 93 CYS N . . . . . . . . . . 122 . 19178 1 66 1 1 . . 8.576 . . 1 . 1 1 6 GLU H . . . . . . . . . . 121 . 19178 1 66 2 1 . . 124.028 . . 1 . 1 1 6 GLU N . . . . . . . . . . 120 . 19178 1 67 1 1 . . 8.169 . . 1 . 1 1 9 ILE H . . . . . . . . . . 128 . 19178 1 67 2 1 . . 121.943 . . 1 . 1 1 9 ILE N . . . . . . . . . . 129 . 19178 1 68 1 1 . . 8.062 . . 1 . 1 1 36 HIS H . . . . . . . . . . 131 . 19178 1 68 2 1 . . 121.974 . . 1 . 1 1 36 HIS N . . . . . . . . . . 130 . 19178 1 69 2 1 . . 122.743 . . 1 . 1 1 87 ILE N . . . . . . . . . . 132 . 19178 1 70 1 1 . . 7.995 . . 1 . 1 1 96 TYR H . . . . . . . . . . 127 . 19178 1 70 2 1 . . 121.000 . . 1 . 1 1 96 TYR N . . . . . . . . . . 126 . 19178 1 71 1 1 . . 8.354 . . 1 . 1 1 7 MET H . . . . . . . . . . 134 . 19178 1 71 2 1 . . 121.533 . . 1 . 1 1 7 MET N . . . . . . . . . . 133 . 19178 1 72 1 1 . . 8.322 . . 1 . 1 1 52 LYS H . . . . . . . . . . 135 . 19178 1 72 2 1 . . 121.441 . . 1 . 1 1 52 LYS N . . . . . . . . . . 136 . 19178 1 73 1 1 . . 8.488 . . 1 . 1 1 45 ASN H . . . . . . . . . . 138 . 19178 1 73 2 1 . . 119.777 . . 1 . 1 1 45 ASN N . . . . . . . . . . 137 . 19178 1 74 1 1 . . 8.379 . . 1 . 1 1 46 ASP H . . . . . . . . . . 140 . 19178 1 74 2 1 . . 120.223 . . 1 . 1 1 46 ASP N . . . . . . . . . . 139 . 19178 1 75 1 1 . . 8.389 . . 1 . 1 1 37 ASN H . . . . . . . . . . 144 . 19178 1 75 2 1 . . 119.436 . . 1 . 1 1 37 ASN N . . . . . . . . . . 143 . 19178 1 76 1 1 . . 8.372 . . 1 . 1 1 59 GLN H . . . . . . . . . . 145 . 19178 1 76 2 1 . . 119.323 . . 1 . 1 1 59 GLN N . . . . . . . . . . 146 . 19178 1 77 1 1 . . 8.440 . . 1 . 1 1 17 GLU H . . . . . . . . . . 142 . 19178 1 77 2 1 . . 119.165 . . 1 . 1 1 17 GLU N . . . . . . . . . . 141 . 19178 1 81 1 1 . . 8.139 . . 1 . 1 1 74 ARG H . . . . . . . . . . 147 . 19178 1 81 2 1 . . 116.272 . . 1 . 1 1 74 ARG N . . . . . . . . . . 148 . 19178 1 82 1 1 . . 8.200 . . 1 . 1 1 68 ASN HD22 . . . . . . . . . . 149 . 19178 1 82 2 1 . . 116.003 . . 1 . 1 1 68 ASN ND2 . . . . . . . . . . 150 . 19178 1 83 1 1 . . 7.031 . . 1 . 1 1 68 ASN HD21 . . . . . . . . . . 151 . 19178 1 85 1 1 . . 7.793 . . 1 . 1 1 37 ASN HD22 . . . . . . . . . . 152 . 19178 1 85 2 1 . . 113.007 . . 1 . 1 1 37 ASN ND2 . . . . . . . . . . 154 . 19178 1 86 1 1 . . 6.848 . . 1 . 1 1 37 ASN HD21 . . . . . . . . . . 153 . 19178 1 86 2 1 . . 113.009 . . 1 . 1 1 37 ASN ND2 . . . . . . . . . . 154 . 19178 1 87 1 1 . . 7.677 . . 1 . 1 1 45 ASN HD22 . . . . . . . . . . 155 . 19178 1 87 2 1 . . 112.643 . . 1 . 1 1 45 ASN ND2 . . . . . . . . . . 162 . 19178 1 88 1 1 . . 6.816 . . 1 . 1 1 45 ASN HD21 . . . . . . . . . . 163 . 19178 1 88 2 1 . . 112.640 . . 1 . 1 1 45 ASN ND2 . . . . . . . . . . 162 . 19178 1 91 1 1 . . 7.455 . . 1 . 1 1 22 GLN HE21 . . . . . . . . . . 157 . 19178 1 91 2 1 . . 111.836 . . 1 . 1 1 22 GLN NE2 . . . . . . . . . . 156 . 19178 1 92 1 1 . . 6.935 . . 1 . 1 1 22 GLN HE22 . . . . . . . . . . 158 . 19178 1 92 2 1 . . 111.833 . . 1 . 1 1 22 GLN NE2 . . . . . . . . . . 156 . 19178 1 95 1 1 . . 7.239 . . 1 . 1 1 92 GLN HE22 . . . . . . . . . . 159 . 19178 1 95 2 1 . . 112.571 . . 1 . 1 1 92 GLN NE2 . . . . . . . . . . 160 . 19178 1 96 1 1 . . 6.976 . . 1 . 1 1 92 GLN HE21 . . . . . . . . . . 161 . 19178 1 96 2 1 . . 112.598 . . 1 . 1 1 92 GLN NE2 . . . . . . . . . . 160 . 19178 1 98 1 1 . . 7.392 . . 1 . 1 1 51 TYR H . . . . . . . . . . 165 . 19178 1 98 2 1 . . 117.562 . . 1 . 1 1 51 TYR N . . . . . . . . . . 164 . 19178 1 99 1 1 . . 8.515 . . 1 . 1 1 22 GLN H . . . . . . . . . . 167 . 19178 1 99 2 1 . . 119.738 . . 1 . 1 1 22 GLN N . . . . . . . . . . 166 . 19178 1 100 1 1 . . 9.009 . . 1 . 1 1 54 GLY H . . . . . . . . . . 168 . 19178 1 100 2 1 . . 127.824 . . 1 . 1 1 54 GLY N . . . . . . . . . . 272 . 19178 1 101 1 1 . . 7.230 . . 1 . 1 1 69 THR H . . . . . . . . . . 44 . 19178 1 101 2 1 . . 127.965 . . 1 . 1 1 69 THR N . . . . . . . . . . 43 . 19178 1 stop_ save_