data_17378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17378 _Entry.Title ; Structure of CEL-PEP-RAGE V domain complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-12-23 _Entry.Accession_date 2010-12-23 _Entry.Last_release_date 2011-05-18 _Entry.Original_release_date 2011-05-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 25 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jing Xue . . . 17378 2 Vivek Rai . . . 17378 3 Ann-Marie Schmidt . . . 17378 4 Sergey Frolov . . . 17378 5 Sergey Reverdatto . . . 17378 6 David Singer . . . 17378 7 Stefan Chabierski . . . 17378 8 Jingjing Xie . . . 17378 9 David Burz . . . 17378 10 Alexander Shekhtman . . . 17378 11 Ralf Hoffman . . . 17378 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' . 17378 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'advanced glycation end products (AGE)' . 17378 'carboxyethyl lysine' . 17378 'carboxymethyl lysine' . 17378 'receptor for advanced glycation end products (RAGE)' . 17378 'V domain' . 17378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 345 17378 '15N chemical shifts' 92 17378 '1H chemical shifts' 656 17378 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-18 2010-12-23 original author . 17378 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17378 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21565706 _Citation.Full_citation . _Citation.Title 'Advanced Glycation End Product Recognition by the Receptor for AGEs.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 19 _Citation.Journal_issue 5 _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 722 _Citation.Page_last 732 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jing Xue . . . 17378 1 2 Vivek Rai . . . 17378 1 3 David Singer . . . 17378 1 4 Stefan Chabierski . . . 17378 1 5 Jingjing Xie . . . 17378 1 6 Sergey Reverdatto . . . 17378 1 7 David Burz . S. . 17378 1 8 'Ann Marie' Schmidt . . . 17378 1 9 Ralf Hoffmann . . . 17378 1 10 Alexander Shekhtman . . . 17378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17378 _Assembly.ID 1 _Assembly.Name PROTEIN _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 v_domain 1 $V_domain A . yes native no no . . . 17378 1 2 CEL-PEP 2 $CEL-PEP B . yes native no no . . . 17378 1 3 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE 3 $MCL C . yes native no no . . . 17378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_V_domain _Entity.Sf_category entity _Entity.Sf_framecode V_domain _Entity.Entry_ID 17378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name V_domain _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 ; GSAQNITARIGEPLVLKCKG APKKPPQRLEWKLNTGRTEA WKVLSPQGGGPWDSVARVLP NGSLFLPAVGIQDEGIFRCQ AMNRNGKETKSNYRVRVYQI PGKPE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-2 represent non-native affinity tag Residues 3-105 in the PDB file represent residues 23-123 of the V domain of RAGE. ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'V domain of RAGE' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11571.429 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19739 . entity_1 . . . . . 94.29 101 100.00 100.00 6.88e-65 . . . . 17378 1 2 no BMRB 19953 . V_domain . . . . . 100.00 105 100.00 100.00 5.39e-69 . . . . 17378 1 3 no PDB 2E5E . "Solution Structure Of Variable-Type Domain Of Human Receptor For Advanced Glycation Endproducts" . . . . . 94.29 101 100.00 100.00 6.88e-65 . . . . 17378 1 4 no PDB 2L7U . "Structure Of Cel-pep-rage V Domain Complex" . . . . . 100.00 105 100.00 100.00 5.39e-69 . . . . 17378 1 5 no PDB 2M1K . "Interaction Of Human S100a6 (c3s) With V Domain Of Receptor For Advanced Glycation End Products (rage)" . . . . . 94.29 101 100.00 100.00 6.88e-65 . . . . 17378 1 6 no PDB 2MJW . "Structural Insights Into Calcium Bound S100p - V Domain Of The Receptor For Advanced Glycation End Products (rage) Complex" . . . . . 94.29 101 100.00 100.00 6.88e-65 . . . . 17378 1 7 no PDB 2MOV . "Receptor For Advanced Glycation End Products (rage) Specifically Recognizes Methylglyoxal Derived Ages" . . . . . 100.00 105 100.00 100.00 5.39e-69 . . . . 17378 1 8 no PDB 3CJJ . "Crystal Structure Of Human Rage Ligand-Binding Domain" . . . . . 98.10 219 100.00 100.00 1.20e-66 . . . . 17378 1 9 no PDB 3O3U . "Crystal Structure Of Human Receptor For Advanced Glycation Endproducts (Rage)" . . . . . 100.00 581 99.05 99.05 7.04e-65 . . . . 17378 1 10 no PDB 4LP4 . "Crystal Structure Of The Human Rage Vc1 Fragment In Space Group P62" . . . . . 98.10 212 100.00 100.00 1.03e-66 . . . . 17378 1 11 no PDB 4LP5 . "Crystal Structure Of The Full-length Human Rage Extracellular Domain (vc1c2 Fragment)" . . . . . 98.10 304 100.00 100.00 6.73e-66 . . . . 17378 1 12 no PDB 4OF5 . "Refinement Of Rage-dna Complex In 3s59 Without Dna" . . . . . 99.05 223 99.04 99.04 8.34e-67 . . . . 17378 1 13 no PDB 4OFV . "Refinement Of Rage-dna Complex In 3s58 Without Dna" . . . . . 99.05 223 99.04 99.04 8.34e-67 . . . . 17378 1 14 no PDB 4OI7 . "Rage Recognizes Nucleic Acids And Promotes Inflammatory Responses To Dna" . . . . . 99.05 223 99.04 99.04 8.34e-67 . . . . 17378 1 15 no PDB 4OI8 . "Rage Is A Nucleic Acid Receptor That Promotes Inflammatory Responses To Dna." . . . . . 99.05 223 99.04 99.04 8.34e-67 . . . . 17378 1 16 no PDB 4P2Y . "Crystal Structure Of The Human Rage Ectodomain (fragment Vc1c2) In Complex With Mouse S100a6" . . . . . 98.10 304 100.00 100.00 6.73e-66 . . . . 17378 1 17 no DBJ BAA05958 . "receptor of advanced glycosylation end products of proteins [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 18 no DBJ BAA89369 . "advanced glycation endproducts receptor [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 19 no DBJ BAC65465 . "soluble form of receptor for advanced glycation endproducts [Homo sapiens]" . . . . . 98.10 347 100.00 100.00 1.81e-65 . . . . 17378 1 20 no DBJ BAG35995 . "unnamed protein product [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 21 no DBJ BAG60385 . "unnamed protein product [Homo sapiens]" . . . . . 98.10 435 100.00 100.00 8.30e-65 . . . . 17378 1 22 no GB AAA03574 . "receptor for advanced glycosylation end products, partial [Homo sapiens]" . . . . . 98.10 404 99.03 100.00 3.99e-64 . . . . 17378 1 23 no GB AAB47491 . "receptor for advanced glycosylation end products [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 24 no GB AAH20669 . "Advanced glycosylation end product-specific receptor [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 25 no GB AAX07272 . "receptor for advanced glycosylation end-products [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 26 no GB AAX07273 . "receptor for advanced glycation end-products splice variant 1 [Homo sapiens]" . . . . . 98.10 347 100.00 100.00 1.81e-65 . . . . 17378 1 27 no REF NP_001127 . "advanced glycosylation end product-specific receptor isoform 1 precursor [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 28 no REF NP_001192046 . "advanced glycosylation end product-specific receptor precursor [Macaca mulatta]" . . . . . 98.10 403 98.06 99.03 1.05e-61 . . . . 17378 1 29 no REF NP_001193858 . "advanced glycosylation end product-specific receptor isoform 2 precursor [Homo sapiens]" . . . . . 98.10 420 100.00 100.00 1.09e-64 . . . . 17378 1 30 no REF NP_001193863 . "advanced glycosylation end product-specific receptor isoform 4 precursor [Homo sapiens]" . . . . . 98.10 363 100.00 100.00 3.04e-65 . . . . 17378 1 31 no REF NP_001193865 . "advanced glycosylation end product-specific receptor isoform 5 precursor [Homo sapiens]" . . . . . 98.10 355 100.00 100.00 4.81e-65 . . . . 17378 1 32 no SP Q15109 . "RecName: Full=Advanced glycosylation end product-specific receptor; AltName: Full=Receptor for advanced glycosylation end produ" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 17378 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 17378 1 2 . SER . 17378 1 3 . ALA . 17378 1 4 . GLN . 17378 1 5 . ASN . 17378 1 6 . ILE . 17378 1 7 . THR . 17378 1 8 . ALA . 17378 1 9 . ARG . 17378 1 10 . ILE . 17378 1 11 . GLY . 17378 1 12 . GLU . 17378 1 13 . PRO . 17378 1 14 . LEU . 17378 1 15 . VAL . 17378 1 16 . LEU . 17378 1 17 . LYS . 17378 1 18 . CYS . 17378 1 19 . LYS . 17378 1 20 . GLY . 17378 1 21 . ALA . 17378 1 22 . PRO . 17378 1 23 . LYS . 17378 1 24 . LYS . 17378 1 25 . PRO . 17378 1 26 . PRO . 17378 1 27 . GLN . 17378 1 28 . ARG . 17378 1 29 . LEU . 17378 1 30 . GLU . 17378 1 31 . TRP . 17378 1 32 . LYS . 17378 1 33 . LEU . 17378 1 34 . ASN . 17378 1 35 . THR . 17378 1 36 . GLY . 17378 1 37 . ARG . 17378 1 38 . THR . 17378 1 39 . GLU . 17378 1 40 . ALA . 17378 1 41 . TRP . 17378 1 42 . LYS . 17378 1 43 . VAL . 17378 1 44 . LEU . 17378 1 45 . SER . 17378 1 46 . PRO . 17378 1 47 . GLN . 17378 1 48 . GLY . 17378 1 49 . GLY . 17378 1 50 . GLY . 17378 1 51 . PRO . 17378 1 52 . TRP . 17378 1 53 . ASP . 17378 1 54 . SER . 17378 1 55 . VAL . 17378 1 56 . ALA . 17378 1 57 . ARG . 17378 1 58 . VAL . 17378 1 59 . LEU . 17378 1 60 . PRO . 17378 1 61 . ASN . 17378 1 62 . GLY . 17378 1 63 . SER . 17378 1 64 . LEU . 17378 1 65 . PHE . 17378 1 66 . LEU . 17378 1 67 . PRO . 17378 1 68 . ALA . 17378 1 69 . VAL . 17378 1 70 . GLY . 17378 1 71 . ILE . 17378 1 72 . GLN . 17378 1 73 . ASP . 17378 1 74 . GLU . 17378 1 75 . GLY . 17378 1 76 . ILE . 17378 1 77 . PHE . 17378 1 78 . ARG . 17378 1 79 . CYS . 17378 1 80 . GLN . 17378 1 81 . ALA . 17378 1 82 . MET . 17378 1 83 . ASN . 17378 1 84 . ARG . 17378 1 85 . ASN . 17378 1 86 . GLY . 17378 1 87 . LYS . 17378 1 88 . GLU . 17378 1 89 . THR . 17378 1 90 . LYS . 17378 1 91 . SER . 17378 1 92 . ASN . 17378 1 93 . TYR . 17378 1 94 . ARG . 17378 1 95 . VAL . 17378 1 96 . ARG . 17378 1 97 . VAL . 17378 1 98 . TYR . 17378 1 99 . GLN . 17378 1 100 . ILE . 17378 1 101 . PRO . 17378 1 102 . GLY . 17378 1 103 . LYS . 17378 1 104 . PRO . 17378 1 105 . GLU . 17378 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17378 1 . SER 2 2 17378 1 . ALA 3 3 17378 1 . GLN 4 4 17378 1 . ASN 5 5 17378 1 . ILE 6 6 17378 1 . THR 7 7 17378 1 . ALA 8 8 17378 1 . ARG 9 9 17378 1 . ILE 10 10 17378 1 . GLY 11 11 17378 1 . GLU 12 12 17378 1 . PRO 13 13 17378 1 . LEU 14 14 17378 1 . VAL 15 15 17378 1 . LEU 16 16 17378 1 . LYS 17 17 17378 1 . CYS 18 18 17378 1 . LYS 19 19 17378 1 . GLY 20 20 17378 1 . ALA 21 21 17378 1 . PRO 22 22 17378 1 . LYS 23 23 17378 1 . LYS 24 24 17378 1 . PRO 25 25 17378 1 . PRO 26 26 17378 1 . GLN 27 27 17378 1 . ARG 28 28 17378 1 . LEU 29 29 17378 1 . GLU 30 30 17378 1 . TRP 31 31 17378 1 . LYS 32 32 17378 1 . LEU 33 33 17378 1 . ASN 34 34 17378 1 . THR 35 35 17378 1 . GLY 36 36 17378 1 . ARG 37 37 17378 1 . THR 38 38 17378 1 . GLU 39 39 17378 1 . ALA 40 40 17378 1 . TRP 41 41 17378 1 . LYS 42 42 17378 1 . VAL 43 43 17378 1 . LEU 44 44 17378 1 . SER 45 45 17378 1 . PRO 46 46 17378 1 . GLN 47 47 17378 1 . GLY 48 48 17378 1 . GLY 49 49 17378 1 . GLY 50 50 17378 1 . PRO 51 51 17378 1 . TRP 52 52 17378 1 . ASP 53 53 17378 1 . SER 54 54 17378 1 . VAL 55 55 17378 1 . ALA 56 56 17378 1 . ARG 57 57 17378 1 . VAL 58 58 17378 1 . LEU 59 59 17378 1 . PRO 60 60 17378 1 . ASN 61 61 17378 1 . GLY 62 62 17378 1 . SER 63 63 17378 1 . LEU 64 64 17378 1 . PHE 65 65 17378 1 . LEU 66 66 17378 1 . PRO 67 67 17378 1 . ALA 68 68 17378 1 . VAL 69 69 17378 1 . GLY 70 70 17378 1 . ILE 71 71 17378 1 . GLN 72 72 17378 1 . ASP 73 73 17378 1 . GLU 74 74 17378 1 . GLY 75 75 17378 1 . ILE 76 76 17378 1 . PHE 77 77 17378 1 . ARG 78 78 17378 1 . CYS 79 79 17378 1 . GLN 80 80 17378 1 . ALA 81 81 17378 1 . MET 82 82 17378 1 . ASN 83 83 17378 1 . ARG 84 84 17378 1 . ASN 85 85 17378 1 . GLY 86 86 17378 1 . LYS 87 87 17378 1 . GLU 88 88 17378 1 . THR 89 89 17378 1 . LYS 90 90 17378 1 . SER 91 91 17378 1 . ASN 92 92 17378 1 . TYR 93 93 17378 1 . ARG 94 94 17378 1 . VAL 95 95 17378 1 . ARG 96 96 17378 1 . VAL 97 97 17378 1 . TYR 98 98 17378 1 . GLN 99 99 17378 1 . ILE 100 100 17378 1 . PRO 101 101 17378 1 . GLY 102 102 17378 1 . LYS 103 103 17378 1 . PRO 104 104 17378 1 . GLU 105 105 17378 1 stop_ save_ save_CEL-PEP _Entity.Sf_category entity _Entity.Sf_framecode CEL-PEP _Entity.Entry_ID 17378 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CEL-PEP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code DEFXADE _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This sequence contains a modified lysine, Nepsilon -carboxy-ethyl-lysine (CEL). The CEL is denoted by X.' _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment CEL-PEP _Entity.Mutation 'X stands for Nepsilon -carboxy-ethyl-lysine (CEL)' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 724.677 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ASP . 17378 2 2 146 GLU . 17378 2 3 147 PHE . 17378 2 4 148 CEL . 17378 2 5 149 ALA . 17378 2 6 150 ASP . 17378 2 7 151 GLU . 17378 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 17378 2 . GLU 2 2 17378 2 . PHE 3 3 17378 2 . CEL 4 4 17378 2 . ALA 5 5 17378 2 . ASP 6 6 17378 2 . GLU 7 7 17378 2 stop_ save_ save_MCL _Entity.Sf_category entity _Entity.Sf_framecode MCL _Entity.Entry_ID 17378 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name MCL _Entity.Type 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MCL _Entity.Nonpolymer_comp_label $chem_comp_MCL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . MCL . 17378 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17378 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $V_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17378 1 2 2 $CEL-PEP . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 17378 1 3 3 $MCL . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17378 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 17378 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $V_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet28 . . . . . . 17378 1 2 2 $CEL-PEP . 'chemical synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . n/a . . . . . . 17378 1 3 3 $MCL . 'chemical synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . n/a . . . . . . 17378 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MCL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MCL _Chem_comp.Entry_ID 17378 _Chem_comp.ID MCL _Chem_comp.Provenance . _Chem_comp.Name NZ-(1-CARBOXYETHYL)-LYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MCL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-09-23 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code MCL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 LYS _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H18 N2 O4' _Chem_comp.Formula_weight 218.250 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1O5K _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 10:49:18 2011 ; _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 CC(C(=O)O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17378 MCL CC(C(=O)O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17378 MCL C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 17378 MCL C[CH](NCCCC[CH](N)C(O)=O)C(O)=O SMILES CACTVS 3.341 17378 MCL InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 InChI InChI 1.03 17378 MCL O=C(O)C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 17378 MCL XCYPSOHOIAZISD-RQJHMYQMSA-N InChIKey InChI 1.03 17378 MCL 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 '(2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-yl)amino]hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17378 MCL N~6~-[(1R)-1-carboxyethyl]-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 17378 MCL 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 N . N . . N . . N 0 . . . . no no . . . . -5.976 . 11.587 . 23.288 . 0.289 -2.023 -2.679 1 . 17378 MCL CA . CA . . C . . S 0 . . . . no no . . . . -4.591 . 11.730 . 23.672 . 0.069 -0.599 -2.676 2 . 17378 MCL CB . CB . . C . . N 0 . . . . no no . . . . -3.777 . 12.183 . 22.464 . 1.082 0.147 -1.805 3 . 17378 MCL CG . CG . . C . . N 0 . . . . no no . . . . -2.325 . 12.550 . 22.818 . 1.029 -0.210 -0.314 4 . 17378 MCL CD . CD . . C . . N 0 . . . . no no . . . . -1.514 . 12.921 . 21.566 . 2.018 0.595 0.536 5 . 17378 MCL CE . CE . . C . . N 0 . . . . no no . . . . -0.073 . 13.302 . 21.952 . 2.002 0.192 2.012 6 . 17378 MCL NZ . NZ . . N . . N 0 . . . . no no . . . . 0.470 . 13.978 . 20.770 . 2.977 0.944 2.792 7 . 17378 MCL CX1 . CX1 . . C . . R 0 . . . . no no . . . . 1.649 . 14.294 . 20.479 . 2.936 0.551 4.194 8 . 17378 MCL C1 . C1 . . C . . N 0 . . . . no no . . . . 2.758 . 13.891 . 21.412 . 3.983 1.337 4.965 9 . 17378 MCL CX2 . CX2 . . C . . N 0 . . . . no no . . . . 1.922 . 15.052 . 19.237 . 1.543 0.828 4.701 10 . 17378 MCL O1 . O1 . . O . . N 0 . . . . no no . . . . 0.979 . 15.305 . 18.436 . 0.926 -0.329 5.054 11 . 17378 MCL O2 . O2 . . O . . N 0 . . . . no no . . . . 3.105 . 15.464 . 19.038 . 1.008 1.925 4.778 12 . 17378 MCL C . C . . C . . N 0 . . . . no no . . . . -4.575 . 12.780 . 24.792 . 0.184 -0.144 -4.118 13 . 17378 MCL O . O . . O . . N 0 . . . . no no . . . . -4.857 . 13.971 . 24.563 . 0.958 -0.607 -4.946 14 . 17378 MCL OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -0.649 0.895 -4.389 15 . 17378 MCL H . H . . H . . N 0 . . . . no no . . . . -6.520 . 11.284 . 24.095 . -0.424 -2.627 -3.053 16 . 17378 MCL H2 . H2 . . H . . N 0 . . . . no yes . . . . -6.093 . 10.965 . 22.487 . 1.044 -2.402 -2.131 17 . 17378 MCL HA . HA . . H . . N 0 . . . . no no . . . . -4.141 . 10.773 . 24.027 . -0.960 -0.449 -2.337 18 . 17378 MCL HB2 . HB2 . . H . . N 0 . . . . no no . . . . -3.807 . 11.416 . 21.654 . 2.097 -0.060 -2.169 19 . 17378 MCL HB3 . HB3 . . H . . N 0 . . . . no no . . . . -4.282 . 13.025 . 21.937 . 0.936 1.229 -1.918 20 . 17378 MCL HG2 . HG2 . . H . . N 0 . . . . no no . . . . -2.284 . 13.359 . 23.584 . 1.260 -1.278 -0.214 21 . 17378 MCL HG3 . HG3 . . H . . N 0 . . . . no no . . . . -1.829 . 11.737 . 23.398 . 0.008 -0.075 0.061 22 . 17378 MCL HD2 . HD2 . . H . . N 0 . . . . no no . . . . -1.538 . 12.110 . 20.800 . 1.804 1.666 0.452 23 . 17378 MCL HD3 . HD3 . . H . . N 0 . . . . no no . . . . -2.010 . 13.723 . 20.972 . 3.033 0.443 0.148 24 . 17378 MCL HE2 . HE2 . . H . . N 0 . . . . no no . . . . 0.000 . 13.902 . 22.888 . 1.003 0.351 2.433 25 . 17378 MCL HE3 . HE3 . . H . . N 0 . . . . no no . . . . 0.543 . 12.441 . 22.303 . 2.226 -0.877 2.096 26 . 17378 MCL HZ . HZ . . H . . N 0 . . . . no no . . . . -0.058 . 14.847 . 20.699 . 3.910 0.767 2.421 27 . 17378 MCL HX1 . HX1 . . H . . N 0 . . . . no no . . . . 2.497 . 14.659 . 19.854 . 3.125 -0.526 4.248 28 . 17378 MCL H11 . H11 . . H . . N 0 . . . . no no . . . . 3.805 . 14.171 . 21.153 . 4.007 1.036 6.017 29 . 17378 MCL H12 . H12 . . H . . N 0 . . . . no no . . . . 2.524 . 14.270 . 22.434 . 4.981 1.177 4.544 30 . 17378 MCL H13 . H13 . . H . . N 0 . . . . no no . . . . 2.709 . 12.788 . 21.574 . 3.776 2.413 4.934 31 . 17378 MCL HO1 . HO1 . . H . . N 0 . . . . no no . . . . 1.154 . 15.791 . 17.639 . 0.012 -0.173 5.374 32 . 17378 MCL HXT . HXT . . H . . N 0 . . . . no yes . . . . 0.009 . 0.649 . 0.693 . -0.589 1.253 -5.301 33 . 17378 MCL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 17378 MCL 2 . SING N H no N 2 . 17378 MCL 3 . SING N H2 no N 3 . 17378 MCL 4 . SING CA CB no N 4 . 17378 MCL 5 . SING CA C no N 5 . 17378 MCL 6 . SING CA HA no N 6 . 17378 MCL 7 . SING CB CG no N 7 . 17378 MCL 8 . SING CB HB2 no N 8 . 17378 MCL 9 . SING CB HB3 no N 9 . 17378 MCL 10 . SING CG CD no N 10 . 17378 MCL 11 . SING CG HG2 no N 11 . 17378 MCL 12 . SING CG HG3 no N 12 . 17378 MCL 13 . SING CD CE no N 13 . 17378 MCL 14 . SING CD HD2 no N 14 . 17378 MCL 15 . SING CD HD3 no N 15 . 17378 MCL 16 . SING CE NZ no N 16 . 17378 MCL 17 . SING CE HE2 no N 17 . 17378 MCL 18 . SING CE HE3 no N 18 . 17378 MCL 19 . SING NZ CX1 no N 19 . 17378 MCL 20 . SING NZ HZ no N 20 . 17378 MCL 21 . SING CX1 C1 no N 21 . 17378 MCL 22 . SING CX1 CX2 no N 22 . 17378 MCL 23 . SING CX1 HX1 no N 23 . 17378 MCL 24 . SING C1 H11 no N 24 . 17378 MCL 25 . SING C1 H12 no N 25 . 17378 MCL 26 . SING C1 H13 no N 26 . 17378 MCL 27 . SING CX2 O1 no N 27 . 17378 MCL 28 . DOUB CX2 O2 no N 28 . 17378 MCL 29 . SING O1 HO1 no N 29 . 17378 MCL 30 . DOUB C O no N 30 . 17378 MCL 31 . SING C OXT no N 31 . 17378 MCL 32 . SING OXT HXT no N 32 . 17378 MCL stop_ save_ save_chem_comp_CEL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CEL _Chem_comp.Entry_ID 17378 _Chem_comp.ID CEL _Chem_comp.Provenance . _Chem_comp.Name 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CEL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-03-20 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CEL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 CELECOXIB _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H14 F3 N3 O2 S' _Chem_comp.Formula_weight 381.372 _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 1OQ5 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 10:56:51 2011 ; _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 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F SMILES CACTVS 3.341 17378 CEL Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F SMILES_CANONICAL CACTVS 3.341 17378 CEL Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F SMILES 'OpenEye OEToolkits' 1.5.0 17378 CEL Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17378 CEL InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) InChI InChI 1.03 17378 CEL O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N SMILES ACDLabs 10.04 17378 CEL RZEKVGVHFLEQIL-UHFFFAOYSA-N InChIKey InChI 1.03 17378 CEL 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 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide 'SYSTEMATIC NAME' ACDLabs 10.04 17378 CEL 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17378 CEL 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 S1 . S1 . . S . . N 0 . . . . no no . . . . 15.289 . 2.846 . 16.652 . -1.154 0.001 -4.779 1 . 17378 CEL C15 . C15 . . C . . N 0 . . . . yes no . . . . 15.988 . 4.196 . 15.712 . -0.977 0.000 -3.026 2 . 17378 CEL C14 . C14 . . C . . N 0 . . . . yes no . . . . 15.186 . 5.215 . 15.256 . -1.772 -0.824 -2.252 3 . 17378 CEL C13 . C13 . . C . . N 0 . . . . yes no . . . . 15.754 . 6.300 . 14.604 . -1.635 -0.827 -0.878 4 . 17378 CEL C12 . C12 . . C . . N 0 . . . . yes no . . . . 17.113 . 6.332 . 14.441 . -0.698 0.000 -0.273 5 . 17378 CEL C17 . C17 . . C . . N 0 . . . . yes no . . . . 17.926 . 5.311 . 14.892 . 0.093 0.832 -1.052 6 . 17378 CEL C16 . C16 . . C . . N 0 . . . . yes no . . . . 17.358 . 4.211 . 15.545 . -0.043 0.825 -2.427 7 . 17378 CEL N2 . N2 . . N . . N 0 . . . . yes no . . . . 17.697 . 7.528 . 13.849 . -0.557 0.000 1.120 8 . 17378 CEL C3 . C3 . . C . . N 0 . . . . yes no . . . . 17.520 . 8.191 . 12.667 . 0.619 -0.031 1.811 9 . 17378 CEL C5 . C5 . . C . . N 0 . . . . yes no . . . . 16.762 . 7.819 . 11.478 . 1.978 -0.065 1.227 10 . 17378 CEL C10 . C10 . . C . . N 0 . . . . yes no . . . . 16.818 . 6.497 . 11.064 . 2.181 -0.607 -0.042 11 . 17378 CEL C9 . C9 . . C . . N 0 . . . . yes no . . . . 16.152 . 6.097 . 9.930 . 3.450 -0.636 -0.582 12 . 17378 CEL C8 . C8 . . C . . N 0 . . . . yes no . . . . 15.381 . 6.993 . 9.225 . 4.521 -0.130 0.133 13 . 17378 CEL C11 . C11 . . C . . N 0 . . . . no no . . . . 14.663 . 6.537 . 7.981 . 5.905 -0.165 -0.462 14 . 17378 CEL C7 . C7 . . C . . N 0 . . . . yes no . . . . 15.256 . 8.300 . 9.682 . 4.327 0.403 1.394 15 . 17378 CEL C6 . C6 . . C . . N 0 . . . . yes no . . . . 15.971 . 8.706 . 10.778 . 3.062 0.442 1.943 16 . 17378 CEL C2 . C2 . . C . . N 0 . . . . yes no . . . . 18.357 . 9.303 . 12.705 . 0.310 -0.018 3.142 17 . 17378 CEL C1 . C1 . . C . . N 0 . . . . yes no . . . . 18.923 . 9.270 . 13.975 . -1.079 0.015 3.258 18 . 17378 CEL C4 . C4 . . C . . N 0 . . . . no no . . . . 19.849 . 10.267 . 14.582 . -1.853 0.039 4.551 19 . 17378 CEL F3 . F3 . . F . . N 0 . . . . no no . . . . 21.060 . 10.258 . 14.089 . -3.224 0.071 4.273 20 . 17378 CEL F2 . F2 . . F . . N 0 . . . . no no . . . . 19.916 . 10.213 . 15.908 . -1.555 -1.108 5.293 21 . 17378 CEL F1 . F1 . . F . . N 0 . . . . no no . . . . 19.380 . 11.489 . 14.361 . -1.499 1.175 5.286 22 . 17378 CEL N1 . N1 . . N . . N 0 . . . . yes no . . . . 18.531 . 8.211 . 14.657 . -1.599 0.024 2.056 23 . 17378 CEL N3 . N3 . . N . . N 0 . . . . no no . . . . 15.813 . 1.484 . 16.022 . -2.287 1.146 -5.162 24 . 17378 CEL O2 . O2 . . O . . N 0 . . . . no no . . . . 13.890 . 2.912 . 16.527 . 0.077 0.489 -5.291 25 . 17378 CEL O1 . O1 . . O . . N 0 . . . . no no . . . . 15.814 . 3.012 . 17.985 . -1.743 -1.249 -5.107 26 . 17378 CEL H14C . H14C . . H . . N 0 . . . . no no . . . . 14.095 . 5.163 . 15.412 . -2.500 -1.468 -2.723 27 . 17378 CEL H13C . H13C . . H . . N 0 . . . . no no . . . . 15.133 . 7.127 . 14.220 . -2.256 -1.472 -0.274 28 . 17378 CEL H17C . H17C . . H . . N 0 . . . . no no . . . . 19.016 . 5.373 . 14.733 . 0.823 1.477 -0.585 29 . 17378 CEL H16C . H16C . . H . . N 0 . . . . no no . . . . 17.975 . 3.377 . 15.919 . 0.576 1.469 -3.034 30 . 17378 CEL H10C . H10C . . H . . N 0 . . . . no no . . . . 17.397 . 5.757 . 11.642 . 1.346 -1.002 -0.602 31 . 17378 CEL HC9 . HC9 . . H . . N 0 . . . . no no . . . . 16.237 . 5.053 . 9.584 . 3.609 -1.054 -1.565 32 . 17378 CEL H111 . H111 . . H . . N 0 . . . . no no . . . . 14.035 . 5.652 . 8.237 . 6.082 0.751 -1.025 33 . 17378 CEL H112 . H112 . . H . . N 0 . . . . no no . . . . 14.038 . 7.263 . 7.410 . 6.642 -0.249 0.336 34 . 17378 CEL H113 . H113 . . H . . N 0 . . . . no no . . . . 15.408 . 6.085 . 7.286 . 5.992 -1.023 -1.128 35 . 17378 CEL HC7 . HC7 . . H . . N 0 . . . . no no . . . . 14.588 . 9.016 . 9.174 . 5.167 0.796 1.948 36 . 17378 CEL HC6 . HC6 . . H . . N 0 . . . . no no . . . . 15.909 . 9.759 . 11.101 . 2.911 0.863 2.926 37 . 17378 CEL HC2 . HC2 . . H . . N 0 . . . . no no . . . . 18.533 . 10.044 . 11.907 . 1.016 -0.033 3.959 38 . 17378 CEL HN31 . HN31 . . H . . N 0 . . . . no no . . . . 16.831 . 1.441 . 15.967 . -2.527 1.300 -6.089 39 . 17378 CEL HN32 . HN32 . . H . . N 0 . . . . no no . . . . 15.414 . 0.714 . 16.558 . -2.710 1.664 -4.459 40 . 17378 CEL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING S1 C15 no N 1 . 17378 CEL 2 . SING S1 N3 no N 2 . 17378 CEL 3 . DOUB S1 O2 no N 3 . 17378 CEL 4 . DOUB S1 O1 no N 4 . 17378 CEL 5 . DOUB C15 C14 yes N 5 . 17378 CEL 6 . SING C15 C16 yes N 6 . 17378 CEL 7 . SING C14 C13 yes N 7 . 17378 CEL 8 . SING C14 H14C no N 8 . 17378 CEL 9 . DOUB C13 C12 yes N 9 . 17378 CEL 10 . SING C13 H13C no N 10 . 17378 CEL 11 . SING C12 C17 yes N 11 . 17378 CEL 12 . SING C12 N2 yes N 12 . 17378 CEL 13 . DOUB C17 C16 yes N 13 . 17378 CEL 14 . SING C17 H17C no N 14 . 17378 CEL 15 . SING C16 H16C no N 15 . 17378 CEL 16 . SING N2 C3 yes N 16 . 17378 CEL 17 . SING N2 N1 yes N 17 . 17378 CEL 18 . SING C3 C5 yes N 18 . 17378 CEL 19 . DOUB C3 C2 yes N 19 . 17378 CEL 20 . DOUB C5 C10 yes N 20 . 17378 CEL 21 . SING C5 C6 yes N 21 . 17378 CEL 22 . SING C10 C9 yes N 22 . 17378 CEL 23 . SING C10 H10C no N 23 . 17378 CEL 24 . DOUB C9 C8 yes N 24 . 17378 CEL 25 . SING C9 HC9 no N 25 . 17378 CEL 26 . SING C8 C11 no N 26 . 17378 CEL 27 . SING C8 C7 yes N 27 . 17378 CEL 28 . SING C11 H111 no N 28 . 17378 CEL 29 . SING C11 H112 no N 29 . 17378 CEL 30 . SING C11 H113 no N 30 . 17378 CEL 31 . DOUB C7 C6 yes N 31 . 17378 CEL 32 . SING C7 HC7 no N 32 . 17378 CEL 33 . SING C6 HC6 no N 33 . 17378 CEL 34 . SING C2 C1 yes N 34 . 17378 CEL 35 . SING C2 HC2 no N 35 . 17378 CEL 36 . SING C1 C4 no N 36 . 17378 CEL 37 . DOUB C1 N1 yes N 37 . 17378 CEL 38 . SING C4 F3 no N 38 . 17378 CEL 39 . SING C4 F2 no N 39 . 17378 CEL 40 . SING C4 F1 no N 40 . 17378 CEL 41 . SING N3 HN31 no N 41 . 17378 CEL 42 . SING N3 HN32 no N 42 . 17378 CEL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17378 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM potassium phosphate [pH 6.5], 100 mM NaCl, 0.02% (w/v) NaN3' _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 'V domain' '[U-100% 13C; U-100% 15N]' . . 1 $V_domain . . 0.1 . . mM . . . . 17378 1 2 CEL-PEP 'natural abundance' . . 2 $CEL-PEP . . 0.3 . . mM . . . . 17378 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17378 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17378 1 stop_ save_ save_sample-2 _Sample.Sf_category sample _Sample.Sf_framecode sample-2 _Sample.Entry_ID 17378 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM potassium phosphate [pH 6.5], 100 mM NaCl, 0.02% (w/v) NaN3' _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 'V domain' '[U-100% 13C; U-100% 15N]' . . 1 $V_domain . . 0.32 . . mM . . . . 17378 2 2 CEL-PEP 'natural abundance' . . 2 $CEL-PEP . . 1 . . mM . . . . 17378 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17378 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17378 2 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 17378 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.130 . M 17378 1 pH 6.5 . pH 17378 1 pressure 1 . atm 17378 1 temperature 298 . K 17378 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17378 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17378 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17378 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17378 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17378 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17378 2 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 17378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17378 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17378 _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 Bruker Avance . 700 . . . 17378 1 2 spectrometer_2 Bruker Avance . 500 . . . 17378 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 17378 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 9 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17378 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 17378 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17378 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17378 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17378 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17378 _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' . . . 17378 1 3 '3D CBCA(CO)NH' . . . 17378 1 4 '3D HNCO' . . . 17378 1 5 '3D HNCA' . . . 17378 1 6 '3D HNCACB' . . . 17378 1 8 '3D HN(CO)CA' . . . 17378 1 9 '3D HN(CA)CO' . . . 17378 1 12 '3D 1H-13C NOESY aromatic' . . . 17378 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.167 0.020 . 1 . . . A 1 GLY HA2 . 17378 1 2 . 1 1 1 1 GLY HA3 H 1 4.167 0.020 . 1 . . . A 1 GLY HA3 . 17378 1 3 . 1 1 1 1 GLY H H 1 8.574 0.020 . 1 . . . A 1 GLY H1 . 17378 1 4 . 1 1 1 1 GLY C C 13 182.218 0.3 . 1 . . . A 1 GLY C . 17378 1 5 . 1 1 1 1 GLY CA C 13 45.278 0.3 . 1 . . . A 1 GLY CA . 17378 1 6 . 1 1 1 1 GLY N N 15 109.581 0.3 . 1 . . . A 1 GLY N . 17378 1 7 . 1 1 2 2 SER H H 1 7.718 0.020 . 1 . . . A 2 SER H . 17378 1 8 . 1 1 2 2 SER CA C 13 56.058 0.3 . 1 . . . A 2 SER CA . 17378 1 9 . 1 1 2 2 SER CB C 13 73.640 0.3 . 1 . . . A 2 SER CB . 17378 1 10 . 1 1 2 2 SER N N 15 120.242 0.3 . 1 . . . A 2 SER N . 17378 1 11 . 1 1 3 3 ALA H H 1 8.270 0.020 . 1 . . . A 3 ALA H . 17378 1 12 . 1 1 3 3 ALA HA H 1 4.255 0.020 . 1 . . . A 3 ALA HA . 17378 1 13 . 1 1 3 3 ALA HB1 H 1 1.122 0.020 . 1 . . . A 3 ALA HB1 . 17378 1 14 . 1 1 3 3 ALA HB2 H 1 1.122 0.020 . 1 . . . A 3 ALA HB2 . 17378 1 15 . 1 1 3 3 ALA HB3 H 1 1.122 0.020 . 1 . . . A 3 ALA HB3 . 17378 1 16 . 1 1 3 3 ALA CA C 13 52.796 0.3 . 1 . . . A 3 ALA CA . 17378 1 17 . 1 1 3 3 ALA CB C 13 19.073 0.3 . 1 . . . A 3 ALA CB . 17378 1 18 . 1 1 3 3 ALA N N 15 125.382 0.3 . 1 . . . A 3 ALA N . 17378 1 19 . 1 1 4 4 GLN H H 1 8.369 0.020 . 1 . . . A 4 GLN H . 17378 1 20 . 1 1 4 4 GLN HA H 1 4.376 0.020 . 1 . . . A 4 GLN HA . 17378 1 21 . 1 1 4 4 GLN HB2 H 1 1.981 0.020 . 1 . . . A 4 GLN HB3 . 17378 1 22 . 1 1 4 4 GLN HB3 H 1 1.981 0.020 . 1 . . . A 4 GLN HB3 . 17378 1 23 . 1 1 4 4 GLN HG2 H 1 2.464 0.020 . 1 . . . A 4 GLN HG3 . 17378 1 24 . 1 1 4 4 GLN HG3 H 1 2.464 0.020 . 1 . . . A 4 GLN HG3 . 17378 1 25 . 1 1 4 4 GLN C C 13 180.249 0.3 . 1 . . . A 4 GLN C . 17378 1 26 . 1 1 4 4 GLN CA C 13 55.247 0.3 . 1 . . . A 4 GLN CA . 17378 1 27 . 1 1 4 4 GLN CB C 13 30.734 0.3 . 1 . . . A 4 GLN CB . 17378 1 28 . 1 1 4 4 GLN N N 15 121.681 0.3 . 1 . . . A 4 GLN N . 17378 1 29 . 1 1 5 5 ASN H H 1 8.855 0.020 . 1 . . . A 5 ASN H . 17378 1 30 . 1 1 5 5 ASN HA H 1 5.295 0.020 . 1 . . . A 5 ASN HA . 17378 1 31 . 1 1 5 5 ASN HB2 H 1 2.670 0.020 . 1 . . . A 5 ASN HB3 . 17378 1 32 . 1 1 5 5 ASN HB3 H 1 2.670 0.020 . 1 . . . A 5 ASN HB3 . 17378 1 33 . 1 1 5 5 ASN HD21 H 1 5.906 0.020 . 1 . . . A 5 ASN HD21 . 17378 1 34 . 1 1 5 5 ASN HD22 H 1 7.815 0.020 . 1 . . . A 5 ASN HD22 . 17378 1 35 . 1 1 5 5 ASN C C 13 180.338 0.3 . 1 . . . A 5 ASN C . 17378 1 36 . 1 1 5 5 ASN CA C 13 53.778 0.3 . 1 . . . A 5 ASN CA . 17378 1 37 . 1 1 5 5 ASN CB C 13 39.425 0.3 . 1 . . . A 5 ASN CB . 17378 1 38 . 1 1 5 5 ASN N N 15 125.011 0.3 . 1 . . . A 5 ASN N . 17378 1 39 . 1 1 6 6 ILE H H 1 9.029 0.020 . 1 . . . A 6 ILE H . 17378 1 40 . 1 1 6 6 ILE HA H 1 4.442 0.020 . 1 . . . A 6 ILE HA . 17378 1 41 . 1 1 6 6 ILE HB H 1 1.817 0.020 . 1 . . . A 6 ILE HB . 17378 1 42 . 1 1 6 6 ILE HG21 H 1 0.763 0.020 . 1 . . . A 6 ILE HG21 . 17378 1 43 . 1 1 6 6 ILE HG22 H 1 0.763 0.020 . 1 . . . A 6 ILE HG22 . 17378 1 44 . 1 1 6 6 ILE HG23 H 1 0.763 0.020 . 1 . . . A 6 ILE HG23 . 17378 1 45 . 1 1 6 6 ILE C C 13 180.658 0.3 . 1 . . . A 6 ILE C . 17378 1 46 . 1 1 6 6 ILE CA C 13 58.746 0.3 . 1 . . . A 6 ILE CA . 17378 1 47 . 1 1 6 6 ILE CB C 13 40.589 0.3 . 1 . . . A 6 ILE CB . 17378 1 48 . 1 1 6 6 ILE CG1 C 13 28.373 0.3 . 1 . . . A 6 ILE CG1 . 17378 1 49 . 1 1 6 6 ILE CD1 C 13 14.279 0.3 . 1 . . . A 6 ILE CD1 . 17378 1 50 . 1 1 6 6 ILE N N 15 126.410 0.3 . 1 . . . A 6 ILE N . 17378 1 51 . 1 1 7 7 THR H H 1 8.646 0.020 . 1 . . . A 7 THR H . 17378 1 52 . 1 1 7 7 THR HA H 1 4.934 0.020 . 1 . . . A 7 THR HA . 17378 1 53 . 1 1 7 7 THR HB H 1 3.884 0.020 . 1 . . . A 7 THR HB . 17378 1 54 . 1 1 7 7 THR HG21 H 1 0.961 0.020 . 1 . . . A 7 THR HG21 . 17378 1 55 . 1 1 7 7 THR HG22 H 1 0.961 0.020 . 1 . . . A 7 THR HG22 . 17378 1 56 . 1 1 7 7 THR HG23 H 1 0.961 0.020 . 1 . . . A 7 THR HG23 . 17378 1 57 . 1 1 7 7 THR C C 13 182.475 0.3 . 1 . . . A 7 THR C . 17378 1 58 . 1 1 7 7 THR CA C 13 61.385 0.3 . 1 . . . A 7 THR CA . 17378 1 59 . 1 1 7 7 THR CB C 13 69.377 0.3 . 1 . . . A 7 THR CB . 17378 1 60 . 1 1 7 7 THR N N 15 123.534 0.3 . 1 . . . A 7 THR N . 17378 1 61 . 1 1 8 8 ALA H H 1 8.962 0.020 . 1 . . . A 8 ALA H . 17378 1 62 . 1 1 8 8 ALA HA H 1 4.524 0.020 . 1 . . . A 8 ALA HA . 17378 1 63 . 1 1 8 8 ALA HB1 H 1 1.167 0.020 . 1 . . . A 8 ALA HB1 . 17378 1 64 . 1 1 8 8 ALA HB2 H 1 1.167 0.020 . 1 . . . A 8 ALA HB2 . 17378 1 65 . 1 1 8 8 ALA HB3 H 1 1.167 0.020 . 1 . . . A 8 ALA HB3 . 17378 1 66 . 1 1 8 8 ALA C C 13 180.516 0.3 . 1 . . . A 8 ALA C . 17378 1 67 . 1 1 8 8 ALA CA C 13 49.905 0.3 . 1 . . . A 8 ALA CA . 17378 1 68 . 1 1 8 8 ALA CB C 13 22.770 0.3 . 1 . . . A 8 ALA CB . 17378 1 69 . 1 1 8 8 ALA N N 15 130.785 0.3 . 1 . . . A 8 ALA N . 17378 1 70 . 1 1 9 9 ARG H H 1 8.253 0.020 . 1 . . . A 9 ARG H . 17378 1 71 . 1 1 9 9 ARG HA H 1 4.475 0.020 . 1 . . . A 9 ARG HA . 17378 1 72 . 1 1 9 9 ARG HB2 H 1 1.604 0.020 . 2 . . . A 9 ARG HB3 . 17378 1 73 . 1 1 9 9 ARG HB3 H 1 1.407 0.020 . 2 . . . A 9 ARG HB3 . 17378 1 74 . 1 1 9 9 ARG HG2 H 1 1.295 0.020 . 1 . . . A 9 ARG HG3 . 17378 1 75 . 1 1 9 9 ARG HG3 H 1 1.295 0.020 . 1 . . . A 9 ARG HG3 . 17378 1 76 . 1 1 9 9 ARG HD2 H 1 3.071 0.020 . 1 . . . A 9 ARG HD3 . 17378 1 77 . 1 1 9 9 ARG HD3 H 1 3.071 0.020 . 1 . . . A 9 ARG HD3 . 17378 1 78 . 1 1 9 9 ARG CA C 13 55.318 0.3 . 1 . . . A 9 ARG CA . 17378 1 79 . 1 1 9 9 ARG CB C 13 31.026 0.3 . 1 . . . A 9 ARG CB . 17378 1 80 . 1 1 9 9 ARG CD C 13 43.806 0.3 . 1 . . . A 9 ARG CD . 17378 1 81 . 1 1 9 9 ARG N N 15 121.142 0.3 . 1 . . . A 9 ARG N . 17378 1 82 . 1 1 10 10 ILE H H 1 8.033 0.020 . 1 . . . A 10 ILE H . 17378 1 83 . 1 1 10 10 ILE HA H 1 3.416 0.020 . 1 . . . A 10 ILE HA . 17378 1 84 . 1 1 10 10 ILE HB H 1 1.475 0.020 . 1 . . . A 10 ILE HB . 17378 1 85 . 1 1 10 10 ILE HG12 H 1 1.065 0.020 . 1 . . . A 10 ILE HG13 . 17378 1 86 . 1 1 10 10 ILE HG13 H 1 1.065 0.020 . 1 . . . A 10 ILE HG13 . 17378 1 87 . 1 1 10 10 ILE HG21 H 1 0.837 0.020 . 1 . . . A 10 ILE HG21 . 17378 1 88 . 1 1 10 10 ILE HG22 H 1 0.837 0.020 . 1 . . . A 10 ILE HG22 . 17378 1 89 . 1 1 10 10 ILE HG23 H 1 0.837 0.020 . 1 . . . A 10 ILE HG23 . 17378 1 90 . 1 1 10 10 ILE HD11 H 1 0.762 0.020 . 1 . . . A 10 ILE HD11 . 17378 1 91 . 1 1 10 10 ILE HD12 H 1 0.762 0.020 . 1 . . . A 10 ILE HD12 . 17378 1 92 . 1 1 10 10 ILE HD13 H 1 0.762 0.020 . 1 . . . A 10 ILE HD13 . 17378 1 93 . 1 1 10 10 ILE C C 13 179.374 0.3 . 1 . . . A 10 ILE C . 17378 1 94 . 1 1 10 10 ILE CA C 13 62.983 0.3 . 1 . . . A 10 ILE CA . 17378 1 95 . 1 1 10 10 ILE CB C 13 37.678 0.3 . 1 . . . A 10 ILE CB . 17378 1 96 . 1 1 10 10 ILE CG1 C 13 27.351 0.3 . 1 . . . A 10 ILE CG1 . 17378 1 97 . 1 1 10 10 ILE CG2 C 13 17.040 0.3 . 1 . . . A 10 ILE CG2 . 17378 1 98 . 1 1 10 10 ILE CD1 C 13 13.885 0.3 . 1 . . . A 10 ILE CD1 . 17378 1 99 . 1 1 10 10 ILE N N 15 122.711 0.3 . 1 . . . A 10 ILE N . 17378 1 100 . 1 1 11 11 GLY H H 1 9.422 0.020 . 1 . . . A 11 GLY H . 17378 1 101 . 1 1 11 11 GLY HA2 H 1 4.130 0.020 . 2 . . . A 11 GLY HA2 . 17378 1 102 . 1 1 11 11 GLY HA3 H 1 3.294 0.020 . 2 . . . A 11 GLY HA3 . 17378 1 103 . 1 1 11 11 GLY C C 13 182.099 0.3 . 1 . . . A 11 GLY C . 17378 1 104 . 1 1 11 11 GLY CA C 13 44.963 0.3 . 1 . . . A 11 GLY CA . 17378 1 105 . 1 1 11 11 GLY N N 15 114.163 0.3 . 1 . . . A 11 GLY N . 17378 1 106 . 1 1 12 12 GLU H H 1 7.584 0.020 . 1 . . . A 12 GLU H . 17378 1 107 . 1 1 12 12 GLU HA H 1 4.650 0.020 . 1 . . . A 12 GLU HA . 17378 1 108 . 1 1 12 12 GLU HB2 H 1 1.887 0.020 . 1 . . . A 12 GLU HB3 . 17378 1 109 . 1 1 12 12 GLU HB3 H 1 1.887 0.020 . 1 . . . A 12 GLU HB3 . 17378 1 110 . 1 1 12 12 GLU HG2 H 1 2.114 0.020 . 1 . . . A 12 GLU HG3 . 17378 1 111 . 1 1 12 12 GLU HG3 H 1 2.114 0.020 . 1 . . . A 12 GLU HG3 . 17378 1 112 . 1 1 12 12 GLU C C 13 182.012 0.3 . 1 . . . A 12 GLU C . 17378 1 113 . 1 1 12 12 GLU CA C 13 54.326 0.3 . 1 . . . A 12 GLU CA . 17378 1 114 . 1 1 12 12 GLU CB C 13 29.647 0.3 . 1 . . . A 12 GLU CB . 17378 1 115 . 1 1 12 12 GLU N N 15 120.916 0.3 . 1 . . . A 12 GLU N . 17378 1 116 . 1 1 13 13 PRO HA H 1 4.622 0.020 . 1 . . . A 13 PRO HA . 17378 1 117 . 1 1 13 13 PRO HB2 H 1 2.225 0.020 . 1 . . . A 13 PRO HB3 . 17378 1 118 . 1 1 13 13 PRO HB3 H 1 2.225 0.020 . 1 . . . A 13 PRO HB3 . 17378 1 119 . 1 1 13 13 PRO CA C 13 61.936 0.3 . 1 . . . A 13 PRO CA . 17378 1 120 . 1 1 13 13 PRO CB C 13 33.439 0.3 . 1 . . . A 13 PRO CB . 17378 1 121 . 1 1 13 13 PRO CG C 13 27.743 0.3 . 1 . . . A 13 PRO CG . 17378 1 122 . 1 1 13 13 PRO CD C 13 51.444 0.3 . 1 . . . A 13 PRO CD . 17378 1 123 . 1 1 14 14 LEU H H 1 8.555 0.020 . 1 . . . A 14 LEU H . 17378 1 124 . 1 1 14 14 LEU HA H 1 4.393 0.020 . 1 . . . A 14 LEU HA . 17378 1 125 . 1 1 14 14 LEU HB2 H 1 1.267 0.020 . 2 . . . A 14 LEU HB3 . 17378 1 126 . 1 1 14 14 LEU HB3 H 1 1.039 0.020 . 2 . . . A 14 LEU HB3 . 17378 1 127 . 1 1 14 14 LEU HG H 1 1.780 0.020 . 1 . . . A 14 LEU HG . 17378 1 128 . 1 1 14 14 LEU HD11 H 1 0.885 0.020 . 1 . . . A 14 LEU HD11 . 17378 1 129 . 1 1 14 14 LEU HD12 H 1 0.885 0.020 . 1 . . . A 14 LEU HD12 . 17378 1 130 . 1 1 14 14 LEU HD13 H 1 0.885 0.020 . 1 . . . A 14 LEU HD13 . 17378 1 131 . 1 1 14 14 LEU HD21 H 1 0.885 0.020 . 1 . . . A 14 LEU HD21 . 17378 1 132 . 1 1 14 14 LEU HD22 H 1 0.885 0.020 . 1 . . . A 14 LEU HD22 . 17378 1 133 . 1 1 14 14 LEU HD23 H 1 0.885 0.020 . 1 . . . A 14 LEU HD23 . 17378 1 134 . 1 1 14 14 LEU CA C 13 54.384 0.3 . 1 . . . A 14 LEU CA . 17378 1 135 . 1 1 14 14 LEU CB C 13 46.895 0.3 . 1 . . . A 14 LEU CB . 17378 1 136 . 1 1 14 14 LEU N N 15 122.239 0.3 . 1 . . . A 14 LEU N . 17378 1 137 . 1 1 15 15 VAL H H 1 8.010 0.020 . 1 . . . A 15 VAL H . 17378 1 138 . 1 1 15 15 VAL HA H 1 4.852 0.020 . 1 . . . A 15 VAL HA . 17378 1 139 . 1 1 15 15 VAL HB H 1 1.669 0.020 . 1 . . . A 15 VAL HB . 17378 1 140 . 1 1 15 15 VAL HG11 H 1 1.144 0.020 . 1 . . . A 15 VAL HG11 . 17378 1 141 . 1 1 15 15 VAL HG12 H 1 1.144 0.020 . 1 . . . A 15 VAL HG12 . 17378 1 142 . 1 1 15 15 VAL HG13 H 1 1.144 0.020 . 1 . . . A 15 VAL HG13 . 17378 1 143 . 1 1 15 15 VAL HG21 H 1 0.627 0.020 . 1 . . . A 15 VAL HG21 . 17378 1 144 . 1 1 15 15 VAL HG22 H 1 0.627 0.020 . 1 . . . A 15 VAL HG22 . 17378 1 145 . 1 1 15 15 VAL HG23 H 1 0.627 0.020 . 1 . . . A 15 VAL HG23 . 17378 1 146 . 1 1 15 15 VAL C C 13 180.427 0.3 . 1 . . . A 15 VAL C . 17378 1 147 . 1 1 15 15 VAL CA C 13 60.757 0.3 . 1 . . . A 15 VAL CA . 17378 1 148 . 1 1 15 15 VAL CB C 13 33.605 0.3 . 1 . . . A 15 VAL CB . 17378 1 149 . 1 1 15 15 VAL CG1 C 13 22.827 0.3 . 1 . . . A 15 VAL CG1 . 17378 1 150 . 1 1 15 15 VAL CG2 C 13 21.754 0.3 . 1 . . . A 15 VAL CG2 . 17378 1 151 . 1 1 15 15 VAL N N 15 124.751 0.3 . 1 . . . A 15 VAL N . 17378 1 152 . 1 1 16 16 LEU H H 1 8.847 0.020 . 1 . . . A 16 LEU H . 17378 1 153 . 1 1 16 16 LEU HA H 1 4.278 0.020 . 1 . . . A 16 LEU HA . 17378 1 154 . 1 1 16 16 LEU HB2 H 1 1.548 0.020 . 1 . . . A 16 LEU HB3 . 17378 1 155 . 1 1 16 16 LEU HB3 H 1 1.548 0.020 . 1 . . . A 16 LEU HB3 . 17378 1 156 . 1 1 16 16 LEU HD11 H 1 0.991 0.020 . 1 . . . A 16 LEU HD11 . 17378 1 157 . 1 1 16 16 LEU HD12 H 1 0.991 0.020 . 1 . . . A 16 LEU HD12 . 17378 1 158 . 1 1 16 16 LEU HD13 H 1 0.991 0.020 . 1 . . . A 16 LEU HD13 . 17378 1 159 . 1 1 16 16 LEU HD21 H 1 0.733 0.020 . 1 . . . A 16 LEU HD21 . 17378 1 160 . 1 1 16 16 LEU HD22 H 1 0.733 0.020 . 1 . . . A 16 LEU HD22 . 17378 1 161 . 1 1 16 16 LEU HD23 H 1 0.733 0.020 . 1 . . . A 16 LEU HD23 . 17378 1 162 . 1 1 16 16 LEU CA C 13 52.209 0.3 . 1 . . . A 16 LEU CA . 17378 1 163 . 1 1 16 16 LEU CB C 13 43.912 0.3 . 1 . . . A 16 LEU CB . 17378 1 164 . 1 1 16 16 LEU CG C 13 27.271 0.3 . 1 . . . A 16 LEU CG . 17378 1 165 . 1 1 16 16 LEU CD1 C 13 23.413 0.3 . 1 . . . A 16 LEU CD1 . 17378 1 166 . 1 1 16 16 LEU CD2 C 13 24.043 0.3 . 1 . . . A 16 LEU CD2 . 17378 1 167 . 1 1 16 16 LEU N N 15 126.833 0.3 . 1 . . . A 16 LEU N . 17378 1 168 . 1 1 17 17 LYS H H 1 8.240 0.020 . 1 . . . A 17 LYS H . 17378 1 169 . 1 1 17 17 LYS HA H 1 4.814 0.020 . 1 . . . A 17 LYS HA . 17378 1 170 . 1 1 17 17 LYS HB2 H 1 1.681 0.020 . 1 . . . A 17 LYS HB3 . 17378 1 171 . 1 1 17 17 LYS HB3 H 1 1.681 0.020 . 1 . . . A 17 LYS HB3 . 17378 1 172 . 1 1 17 17 LYS HG2 H 1 1.386 0.020 . 1 . . . A 17 LYS HG3 . 17378 1 173 . 1 1 17 17 LYS HG3 H 1 1.386 0.020 . 1 . . . A 17 LYS HG3 . 17378 1 174 . 1 1 17 17 LYS HE2 H 1 3.208 0.020 . 1 . . . A 17 LYS HE3 . 17378 1 175 . 1 1 17 17 LYS HE3 H 1 3.208 0.020 . 1 . . . A 17 LYS HE3 . 17378 1 176 . 1 1 17 17 LYS C C 13 177.595 0.3 . 1 . . . A 17 LYS C . 17378 1 177 . 1 1 17 17 LYS CA C 13 56.872 0.3 . 1 . . . A 17 LYS CA . 17378 1 178 . 1 1 17 17 LYS CB C 13 34.070 0.3 . 1 . . . A 17 LYS CB . 17378 1 179 . 1 1 17 17 LYS CG C 13 25.224 0.3 . 1 . . . A 17 LYS CG . 17378 1 180 . 1 1 17 17 LYS CD C 13 28.294 0.3 . 1 . . . A 17 LYS CD . 17378 1 181 . 1 1 17 17 LYS N N 15 122.534 0.3 . 1 . . . A 17 LYS N . 17378 1 182 . 1 1 18 18 CYS H H 1 8.882 0.020 . 1 . . . A 18 CYS H . 17378 1 183 . 1 1 18 18 CYS HA H 1 4.489 0.020 . 1 . . . A 18 CYS HA . 17378 1 184 . 1 1 18 18 CYS HB2 H 1 2.277 0.020 . 2 . . . A 18 CYS HB3 . 17378 1 185 . 1 1 18 18 CYS HB3 H 1 2.079 0.020 . 2 . . . A 18 CYS HB3 . 17378 1 186 . 1 1 18 18 CYS CA C 13 66.588 0.3 . 1 . . . A 18 CYS CA . 17378 1 187 . 1 1 18 18 CYS CB C 13 42.274 0.3 . 1 . . . A 18 CYS CB . 17378 1 188 . 1 1 18 18 CYS N N 15 127.085 0.3 . 1 . . . A 18 CYS N . 17378 1 189 . 1 1 19 19 LYS H H 1 8.123 0.020 . 1 . . . A 19 LYS H . 17378 1 190 . 1 1 19 19 LYS HA H 1 4.590 0.020 . 1 . . . A 19 LYS HA . 17378 1 191 . 1 1 19 19 LYS HB2 H 1 1.826 0.020 . 1 . . . A 19 LYS HB3 . 17378 1 192 . 1 1 19 19 LYS HB3 H 1 1.826 0.020 . 1 . . . A 19 LYS HB3 . 17378 1 193 . 1 1 19 19 LYS HG2 H 1 1.401 0.020 . 1 . . . A 19 LYS HG3 . 17378 1 194 . 1 1 19 19 LYS HG3 H 1 1.401 0.020 . 1 . . . A 19 LYS HG3 . 17378 1 195 . 1 1 19 19 LYS HD2 H 1 1.705 0.020 . 1 . . . A 19 LYS HD3 . 17378 1 196 . 1 1 19 19 LYS HD3 H 1 1.705 0.020 . 1 . . . A 19 LYS HD3 . 17378 1 197 . 1 1 19 19 LYS HE2 H 1 2.949 0.020 . 1 . . . A 19 LYS HE3 . 17378 1 198 . 1 1 19 19 LYS HE3 H 1 2.949 0.020 . 1 . . . A 19 LYS HE3 . 17378 1 199 . 1 1 19 19 LYS C C 13 174.655 0.3 . 1 . . . A 19 LYS C . 17378 1 200 . 1 1 19 19 LYS CA C 13 58.753 0.3 . 1 . . . A 19 LYS CA . 17378 1 201 . 1 1 19 19 LYS CB C 13 30.811 0.3 . 1 . . . A 19 LYS CB . 17378 1 202 . 1 1 19 19 LYS CG C 13 24.830 0.3 . 1 . . . A 19 LYS CG . 17378 1 203 . 1 1 19 19 LYS CD C 13 29.161 0.3 . 1 . . . A 19 LYS CD . 17378 1 204 . 1 1 19 19 LYS N N 15 126.461 0.3 . 1 . . . A 19 LYS N . 17378 1 205 . 1 1 20 20 GLY H H 1 8.430 0.020 . 1 . . . A 20 GLY H . 17378 1 206 . 1 1 20 20 GLY HA2 H 1 3.851 0.020 . 2 . . . A 20 GLY HA2 . 17378 1 207 . 1 1 20 20 GLY HA3 H 1 3.490 0.020 . 2 . . . A 20 GLY HA3 . 17378 1 208 . 1 1 20 20 GLY C C 13 182.286 0.3 . 1 . . . A 20 GLY C . 17378 1 209 . 1 1 20 20 GLY N N 15 109.992 0.3 . 1 . . . A 20 GLY N . 17378 1 210 . 1 1 21 21 ALA H H 1 7.366 0.020 . 1 . . . A 21 ALA H . 17378 1 211 . 1 1 21 21 ALA HA H 1 4.315 0.020 . 1 . . . A 21 ALA HA . 17378 1 212 . 1 1 21 21 ALA HB1 H 1 1.210 0.020 . 1 . . . A 21 ALA HB1 . 17378 1 213 . 1 1 21 21 ALA HB2 H 1 1.210 0.020 . 1 . . . A 21 ALA HB2 . 17378 1 214 . 1 1 21 21 ALA HB3 H 1 1.210 0.020 . 1 . . . A 21 ALA HB3 . 17378 1 215 . 1 1 21 21 ALA C C 13 179.946 0.3 . 1 . . . A 21 ALA C . 17378 1 216 . 1 1 21 21 ALA CA C 13 49.916 0.3 . 1 . . . A 21 ALA CA . 17378 1 217 . 1 1 21 21 ALA CB C 13 18.331 0.3 . 1 . . . A 21 ALA CB . 17378 1 218 . 1 1 21 21 ALA N N 15 122.552 0.3 . 1 . . . A 21 ALA N . 17378 1 219 . 1 1 22 22 PRO HA H 1 4.376 0.020 . 1 . . . A 22 PRO HA . 17378 1 220 . 1 1 22 22 PRO HB2 H 1 1.945 0.020 . 1 . . . A 22 PRO HB3 . 17378 1 221 . 1 1 22 22 PRO HB3 H 1 1.945 0.020 . 1 . . . A 22 PRO HB3 . 17378 1 222 . 1 1 22 22 PRO C C 13 179.442 0.3 . 1 . . . A 22 PRO C . 17378 1 223 . 1 1 22 22 PRO CA C 13 63.079 0.3 . 1 . . . A 22 PRO CA . 17378 1 224 . 1 1 22 22 PRO CB C 13 32.363 0.3 . 1 . . . A 22 PRO CB . 17378 1 225 . 1 1 23 23 LYS H H 1 8.279 0.020 . 1 . . . A 23 LYS H . 17378 1 226 . 1 1 23 23 LYS HA H 1 4.081 0.020 . 1 . . . A 23 LYS HA . 17378 1 227 . 1 1 23 23 LYS HB2 H 1 1.826 0.020 . 1 . . . A 23 LYS HB3 . 17378 1 228 . 1 1 23 23 LYS HB3 H 1 1.826 0.020 . 1 . . . A 23 LYS HB3 . 17378 1 229 . 1 1 23 23 LYS HG2 H 1 1.395 0.020 . 1 . . . A 23 LYS HG3 . 17378 1 230 . 1 1 23 23 LYS HG3 H 1 1.395 0.020 . 1 . . . A 23 LYS HG3 . 17378 1 231 . 1 1 23 23 LYS HD2 H 1 1.661 0.020 . 1 . . . A 23 LYS HD3 . 17378 1 232 . 1 1 23 23 LYS HD3 H 1 1.661 0.020 . 1 . . . A 23 LYS HD3 . 17378 1 233 . 1 1 23 23 LYS HE2 H 1 2.904 0.020 . 1 . . . A 23 LYS HE3 . 17378 1 234 . 1 1 23 23 LYS HE3 H 1 2.904 0.020 . 1 . . . A 23 LYS HE3 . 17378 1 235 . 1 1 23 23 LYS C C 13 180.160 0.3 . 1 . . . A 23 LYS C . 17378 1 236 . 1 1 23 23 LYS CA C 13 57.732 0.3 . 1 . . . A 23 LYS CA . 17378 1 237 . 1 1 23 23 LYS CB C 13 32.906 0.3 . 1 . . . A 23 LYS CB . 17378 1 238 . 1 1 23 23 LYS CG C 13 24.830 0.3 . 1 . . . A 23 LYS CG . 17378 1 239 . 1 1 23 23 LYS CD C 13 29.161 0.3 . 1 . . . A 23 LYS CD . 17378 1 240 . 1 1 23 23 LYS N N 15 119.560 0.3 . 1 . . . A 23 LYS N . 17378 1 241 . 1 1 24 24 LYS H H 1 7.281 0.020 . 1 . . . A 24 LYS H . 17378 1 242 . 1 1 24 24 LYS HA H 1 4.285 0.020 . 1 . . . A 24 LYS HA . 17378 1 243 . 1 1 24 24 LYS HB2 H 1 1.780 0.020 . 1 . . . A 24 LYS HB3 . 17378 1 244 . 1 1 24 24 LYS HB3 H 1 1.780 0.020 . 1 . . . A 24 LYS HB3 . 17378 1 245 . 1 1 24 24 LYS HD2 H 1 1.674 0.020 . 1 . . . A 24 LYS HD3 . 17378 1 246 . 1 1 24 24 LYS HD3 H 1 1.674 0.020 . 1 . . . A 24 LYS HD3 . 17378 1 247 . 1 1 24 24 LYS HE2 H 1 2.934 0.020 . 1 . . . A 24 LYS HE3 . 17378 1 248 . 1 1 24 24 LYS HE3 H 1 2.934 0.020 . 1 . . . A 24 LYS HE3 . 17378 1 249 . 1 1 24 24 LYS C C 13 182.564 0.3 . 1 . . . A 24 LYS C . 17378 1 250 . 1 1 24 24 LYS CA C 13 52.926 0.3 . 1 . . . A 24 LYS CA . 17378 1 251 . 1 1 24 24 LYS CB C 13 33.682 0.3 . 1 . . . A 24 LYS CB . 17378 1 252 . 1 1 24 24 LYS CG C 13 25.066 0.3 . 1 . . . A 24 LYS CG . 17378 1 253 . 1 1 24 24 LYS CD C 13 30.027 0.3 . 1 . . . A 24 LYS CD . 17378 1 254 . 1 1 24 24 LYS N N 15 116.784 0.3 . 1 . . . A 24 LYS N . 17378 1 255 . 1 1 28 28 ARG H H 1 9.109 0.020 . 1 . . . A 28 ARG H . 17378 1 256 . 1 1 28 28 ARG HA H 1 4.458 0.020 . 1 . . . A 28 ARG HA . 17378 1 257 . 1 1 28 28 ARG HB2 H 1 1.719 0.020 . 1 . . . A 28 ARG HB3 . 17378 1 258 . 1 1 28 28 ARG HB3 H 1 1.719 0.020 . 1 . . . A 28 ARG HB3 . 17378 1 259 . 1 1 28 28 ARG HG2 H 1 1.598 0.020 . 1 . . . A 28 ARG HG3 . 17378 1 260 . 1 1 28 28 ARG HG3 H 1 1.598 0.020 . 1 . . . A 28 ARG HG3 . 17378 1 261 . 1 1 28 28 ARG HD2 H 1 3.253 0.020 . 1 . . . A 28 ARG HD3 . 17378 1 262 . 1 1 28 28 ARG HD3 H 1 3.253 0.020 . 1 . . . A 28 ARG HD3 . 17378 1 263 . 1 1 28 28 ARG N N 15 125.840 0.3 . 1 . . . A 28 ARG N . 17378 1 264 . 1 1 29 29 LEU H H 1 7.799 0.020 . 1 . . . A 29 LEU H . 17378 1 265 . 1 1 29 29 LEU HA H 1 4.590 0.020 . 1 . . . A 29 LEU HA . 17378 1 266 . 1 1 29 29 LEU HB2 H 1 1.556 0.020 . 1 . . . A 29 LEU HB3 . 17378 1 267 . 1 1 29 29 LEU HB3 H 1 1.556 0.020 . 1 . . . A 29 LEU HB3 . 17378 1 268 . 1 1 29 29 LEU HG H 1 1.997 0.020 . 1 . . . A 29 LEU HG . 17378 1 269 . 1 1 29 29 LEU HD11 H 1 0.861 0.020 . 1 . . . A 29 LEU HD11 . 17378 1 270 . 1 1 29 29 LEU HD12 H 1 0.861 0.020 . 1 . . . A 29 LEU HD12 . 17378 1 271 . 1 1 29 29 LEU HD13 H 1 0.861 0.020 . 1 . . . A 29 LEU HD13 . 17378 1 272 . 1 1 29 29 LEU HD21 H 1 0.991 0.020 . 1 . . . A 29 LEU HD21 . 17378 1 273 . 1 1 29 29 LEU HD22 H 1 0.991 0.020 . 1 . . . A 29 LEU HD22 . 17378 1 274 . 1 1 29 29 LEU HD23 H 1 0.991 0.020 . 1 . . . A 29 LEU HD23 . 17378 1 275 . 1 1 29 29 LEU CA C 13 54.323 0.3 . 1 . . . A 29 LEU CA . 17378 1 276 . 1 1 29 29 LEU CB C 13 45.484 0.3 . 1 . . . A 29 LEU CB . 17378 1 277 . 1 1 29 29 LEU CG C 13 22.262 0.3 . 1 . . . A 29 LEU CG . 17378 1 278 . 1 1 29 29 LEU CD1 C 13 26.301 0.3 . 1 . . . A 29 LEU CD1 . 17378 1 279 . 1 1 29 29 LEU CD2 C 13 25.302 0.3 . 1 . . . A 29 LEU CD2 . 17378 1 280 . 1 1 29 29 LEU N N 15 121.383 0.3 . 1 . . . A 29 LEU N . 17378 1 281 . 1 1 30 30 GLU H H 1 7.994 0.020 . 1 . . . A 30 GLU H . 17378 1 282 . 1 1 30 30 GLU HA H 1 4.164 0.020 . 1 . . . A 30 GLU HA . 17378 1 283 . 1 1 30 30 GLU HB2 H 1 2.054 0.020 . 1 . . . A 30 GLU HB3 . 17378 1 284 . 1 1 30 30 GLU HB3 H 1 2.054 0.020 . 1 . . . A 30 GLU HB3 . 17378 1 285 . 1 1 30 30 GLU HG2 H 1 2.297 0.020 . 1 . . . A 30 GLU HG3 . 17378 1 286 . 1 1 30 30 GLU HG3 H 1 2.297 0.020 . 1 . . . A 30 GLU HG3 . 17378 1 287 . 1 1 30 30 GLU CA C 13 54.323 0.3 . 1 . . . A 30 GLU CA . 17378 1 288 . 1 1 30 30 GLU CB C 13 29.757 0.3 . 1 . . . A 30 GLU CB . 17378 1 289 . 1 1 30 30 GLU N N 15 121.472 0.3 . 1 . . . A 30 GLU N . 17378 1 290 . 1 1 32 32 LYS H H 1 9.738 0.020 . 1 . . . A 32 LYS H . 17378 1 291 . 1 1 32 32 LYS HA H 1 4.543 0.020 . 1 . . . A 32 LYS HA . 17378 1 292 . 1 1 32 32 LYS HB2 H 1 1.328 0.020 . 1 . . . A 32 LYS HB3 . 17378 1 293 . 1 1 32 32 LYS HB3 H 1 1.328 0.020 . 1 . . . A 32 LYS HB3 . 17378 1 294 . 1 1 32 32 LYS HG2 H 1 1.006 0.020 . 1 . . . A 32 LYS HG3 . 17378 1 295 . 1 1 32 32 LYS HD2 H 1 1.765 0.020 . 1 . . . A 32 LYS HD3 . 17378 1 296 . 1 1 32 32 LYS HD3 H 1 1.765 0.020 . 1 . . . A 32 LYS HD3 . 17378 1 297 . 1 1 32 32 LYS HE2 H 1 2.889 0.020 . 1 . . . A 32 LYS HE3 . 17378 1 298 . 1 1 32 32 LYS HE3 H 1 2.889 0.020 . 1 . . . A 32 LYS HE3 . 17378 1 299 . 1 1 32 32 LYS C C 13 180.676 0.3 . 1 . . . A 32 LYS C . 17378 1 300 . 1 1 32 32 LYS CA C 13 55.066 0.3 . 1 . . . A 32 LYS CA . 17378 1 301 . 1 1 32 32 LYS CB C 13 32.291 0.3 . 1 . . . A 32 LYS CB . 17378 1 302 . 1 1 32 32 LYS CG C 13 24.830 0.3 . 1 . . . A 32 LYS CG . 17378 1 303 . 1 1 32 32 LYS CD C 13 28.924 0.3 . 1 . . . A 32 LYS CD . 17378 1 304 . 1 1 32 32 LYS N N 15 120.067 0.3 . 1 . . . A 32 LYS N . 17378 1 305 . 1 1 33 33 LEU H H 1 9.195 0.020 . 1 . . . A 33 LEU H . 17378 1 306 . 1 1 33 33 LEU HA H 1 5.164 0.020 . 1 . . . A 33 LEU HA . 17378 1 307 . 1 1 33 33 LEU HB2 H 1 1.066 0.020 . 1 . . . A 33 LEU HB3 . 17378 1 308 . 1 1 33 33 LEU HB3 H 1 1.066 0.020 . 1 . . . A 33 LEU HB3 . 17378 1 309 . 1 1 33 33 LEU HD11 H 1 0.763 0.020 . 1 . . . A 33 LEU HD11 . 17378 1 310 . 1 1 33 33 LEU HD12 H 1 0.763 0.020 . 1 . . . A 33 LEU HD12 . 17378 1 311 . 1 1 33 33 LEU HD13 H 1 0.763 0.020 . 1 . . . A 33 LEU HD13 . 17378 1 312 . 1 1 33 33 LEU HD21 H 1 0.330 0.020 . 1 . . . A 33 LEU HD21 . 17378 1 313 . 1 1 33 33 LEU HD22 H 1 0.330 0.020 . 1 . . . A 33 LEU HD22 . 17378 1 314 . 1 1 33 33 LEU HD23 H 1 0.330 0.020 . 1 . . . A 33 LEU HD23 . 17378 1 315 . 1 1 33 33 LEU CA C 13 54.323 0.3 . 1 . . . A 33 LEU CA . 17378 1 316 . 1 1 33 33 LEU CB C 13 43.680 0.3 . 1 . . . A 33 LEU CB . 17378 1 317 . 1 1 33 33 LEU CG C 13 27.035 0.3 . 1 . . . A 33 LEU CG . 17378 1 318 . 1 1 33 33 LEU CD1 C 13 24.436 0.3 . 1 . . . A 33 LEU CD1 . 17378 1 319 . 1 1 33 33 LEU CD2 C 13 23.169 0.3 . 1 . . . A 33 LEU CD2 . 17378 1 320 . 1 1 33 33 LEU N N 15 121.803 0.3 . 1 . . . A 33 LEU N . 17378 1 321 . 1 1 34 34 ASN H H 1 8.194 0.020 . 1 . . . A 34 ASN H . 17378 1 322 . 1 1 34 34 ASN HA H 1 4.240 0.020 . 1 . . . A 34 ASN HA . 17378 1 323 . 1 1 34 34 ASN HB2 H 1 2.585 0.020 . 1 . . . A 34 ASN HB3 . 17378 1 324 . 1 1 34 34 ASN HB3 H 1 2.585 0.020 . 1 . . . A 34 ASN HB3 . 17378 1 325 . 1 1 34 34 ASN HD21 H 1 6.890 0.020 . 1 . . . A 34 ASN HD21 . 17378 1 326 . 1 1 34 34 ASN HD22 H 1 7.072 0.020 . 1 . . . A 34 ASN HD22 . 17378 1 327 . 1 1 34 34 ASN C C 13 180.213 0.3 . 1 . . . A 34 ASN C . 17378 1 328 . 1 1 34 34 ASN CA C 13 52.416 0.3 . 1 . . . A 34 ASN CA . 17378 1 329 . 1 1 34 34 ASN CB C 13 36.786 0.3 . 1 . . . A 34 ASN CB . 17378 1 330 . 1 1 34 34 ASN N N 15 119.192 0.3 . 1 . . . A 34 ASN N . 17378 1 331 . 1 1 35 35 THR H H 1 8.104 0.020 . 1 . . . A 35 THR H . 17378 1 332 . 1 1 35 35 THR HA H 1 4.983 0.020 . 1 . . . A 35 THR HA . 17378 1 333 . 1 1 35 35 THR HB H 1 2.047 0.020 . 1 . . . A 35 THR HB . 17378 1 334 . 1 1 35 35 THR C C 13 180.071 0.3 . 1 . . . A 35 THR C . 17378 1 335 . 1 1 35 35 THR CA C 13 59.212 0.3 . 1 . . . A 35 THR CA . 17378 1 336 . 1 1 35 35 THR CB C 13 72.326 0.3 . 1 . . . A 35 THR CB . 17378 1 337 . 1 1 35 35 THR N N 15 116.747 0.3 . 1 . . . A 35 THR N . 17378 1 338 . 1 1 36 36 GLY H H 1 7.983 0.020 . 1 . . . A 36 GLY H . 17378 1 339 . 1 1 36 36 GLY HA2 H 1 3.933 0.020 . 1 . . . A 36 GLY HA2 . 17378 1 340 . 1 1 36 36 GLY HA3 H 1 3.933 0.020 . 1 . . . A 36 GLY HA3 . 17378 1 341 . 1 1 36 36 GLY C C 13 180.215 0.3 . 1 . . . A 36 GLY C . 17378 1 342 . 1 1 36 36 GLY CA C 13 47.260 0.3 . 1 . . . A 36 GLY CA . 17378 1 343 . 1 1 36 36 GLY N N 15 108.825 0.3 . 1 . . . A 36 GLY N . 17378 1 344 . 1 1 37 37 ARG H H 1 8.076 0.020 . 1 . . . A 37 ARG H . 17378 1 345 . 1 1 37 37 ARG HA H 1 4.093 0.020 . 1 . . . A 37 ARG HA . 17378 1 346 . 1 1 37 37 ARG HB2 H 1 1.387 0.020 . 1 . . . A 37 ARG HB3 . 17378 1 347 . 1 1 37 37 ARG HB3 H 1 1.387 0.020 . 1 . . . A 37 ARG HB3 . 17378 1 348 . 1 1 37 37 ARG HG2 H 1 1.737 0.020 . 1 . . . A 37 ARG HG3 . 17378 1 349 . 1 1 37 37 ARG HG3 H 1 1.737 0.020 . 1 . . . A 37 ARG HG3 . 17378 1 350 . 1 1 37 37 ARG HD2 H 1 2.949 0.020 . 1 . . . A 37 ARG HD3 . 17378 1 351 . 1 1 37 37 ARG HD3 H 1 2.949 0.020 . 1 . . . A 37 ARG HD3 . 17378 1 352 . 1 1 37 37 ARG C C 13 178.788 0.3 . 1 . . . A 37 ARG C . 17378 1 353 . 1 1 37 37 ARG CA C 13 57.505 0.3 . 1 . . . A 37 ARG CA . 17378 1 354 . 1 1 37 37 ARG CB C 13 31.898 0.3 . 1 . . . A 37 ARG CB . 17378 1 355 . 1 1 37 37 ARG CG C 13 27.077 0.3 . 1 . . . A 37 ARG CG . 17378 1 356 . 1 1 37 37 ARG CD C 13 43.097 0.3 . 1 . . . A 37 ARG CD . 17378 1 357 . 1 1 37 37 ARG N N 15 117.907 0.3 . 1 . . . A 37 ARG N . 17378 1 358 . 1 1 38 38 THR H H 1 7.463 0.020 . 1 . . . A 38 THR H . 17378 1 359 . 1 1 38 38 THR HA H 1 4.426 0.020 . 1 . . . A 38 THR HA . 17378 1 360 . 1 1 38 38 THR HB H 1 4.224 0.020 . 1 . . . A 38 THR HB . 17378 1 361 . 1 1 38 38 THR HG21 H 1 1.507 0.020 . 1 . . . A 38 THR HG21 . 17378 1 362 . 1 1 38 38 THR HG22 H 1 1.507 0.020 . 1 . . . A 38 THR HG22 . 17378 1 363 . 1 1 38 38 THR HG23 H 1 1.507 0.020 . 1 . . . A 38 THR HG23 . 17378 1 364 . 1 1 38 38 THR C C 13 181.098 0.3 . 1 . . . A 38 THR C . 17378 1 365 . 1 1 38 38 THR CA C 13 61.725 0.3 . 1 . . . A 38 THR CA . 17378 1 366 . 1 1 38 38 THR CB C 13 70.314 0.3 . 1 . . . A 38 THR CB . 17378 1 367 . 1 1 38 38 THR N N 15 108.611 0.3 . 1 . . . A 38 THR N . 17378 1 368 . 1 1 39 39 GLU H H 1 8.580 0.020 . 1 . . . A 39 GLU H . 17378 1 369 . 1 1 39 39 GLU HA H 1 4.015 0.020 . 1 . . . A 39 GLU HA . 17378 1 370 . 1 1 39 39 GLU HB2 H 1 1.932 0.020 . 1 . . . A 39 GLU HB3 . 17378 1 371 . 1 1 39 39 GLU HB3 H 1 1.932 0.020 . 1 . . . A 39 GLU HB3 . 17378 1 372 . 1 1 39 39 GLU HG2 H 1 2.190 0.020 . 1 . . . A 39 GLU HG3 . 17378 1 373 . 1 1 39 39 GLU HG3 H 1 2.190 0.020 . 1 . . . A 39 GLU HG3 . 17378 1 374 . 1 1 39 39 GLU C C 13 180.410 0.3 . 1 . . . A 39 GLU C . 17378 1 375 . 1 1 39 39 GLU CA C 13 57.859 0.3 . 1 . . . A 39 GLU CA . 17378 1 376 . 1 1 39 39 GLU CB C 13 29.182 0.3 . 1 . . . A 39 GLU CB . 17378 1 377 . 1 1 39 39 GLU CG C 13 34.436 0.3 . 1 . . . A 39 GLU CG . 17378 1 378 . 1 1 39 39 GLU N N 15 120.194 0.3 . 1 . . . A 39 GLU N . 17378 1 379 . 1 1 40 40 ALA H H 1 7.734 0.020 . 1 . . . A 40 ALA H . 17378 1 380 . 1 1 40 40 ALA HA H 1 3.999 0.020 . 1 . . . A 40 ALA HA . 17378 1 381 . 1 1 40 40 ALA HB1 H 1 1.345 0.020 . 1 . . . A 40 ALA HB1 . 17378 1 382 . 1 1 40 40 ALA HB2 H 1 1.345 0.020 . 1 . . . A 40 ALA HB2 . 17378 1 383 . 1 1 40 40 ALA HB3 H 1 1.345 0.020 . 1 . . . A 40 ALA HB3 . 17378 1 384 . 1 1 40 40 ALA C C 13 179.162 0.3 . 1 . . . A 40 ALA C . 17378 1 385 . 1 1 40 40 ALA CA C 13 51.608 0.3 . 1 . . . A 40 ALA CA . 17378 1 386 . 1 1 40 40 ALA CB C 13 20.054 0.3 . 1 . . . A 40 ALA CB . 17378 1 387 . 1 1 40 40 ALA N N 15 122.043 0.3 . 1 . . . A 40 ALA N . 17378 1 388 . 1 1 41 41 TRP H H 1 7.836 0.020 . 1 . . . A 41 TRP H . 17378 1 389 . 1 1 41 41 TRP HA H 1 4.557 0.020 . 1 . . . A 41 TRP HA . 17378 1 390 . 1 1 41 41 TRP HB2 H 1 2.984 0.020 . 2 . . . A 41 TRP HB3 . 17378 1 391 . 1 1 41 41 TRP HB3 H 1 2.810 0.020 . 2 . . . A 41 TRP HB3 . 17378 1 392 . 1 1 41 41 TRP C C 13 178.895 0.3 . 1 . . . A 41 TRP C . 17378 1 393 . 1 1 41 41 TRP CA C 13 58.281 0.3 . 1 . . . A 41 TRP CA . 17378 1 394 . 1 1 41 41 TRP CB C 13 29.823 0.3 . 1 . . . A 41 TRP CB . 17378 1 395 . 1 1 41 41 TRP N N 15 119.285 0.3 . 1 . . . A 41 TRP N . 17378 1 396 . 1 1 42 42 LYS H H 1 9.214 0.020 . 1 . . . A 42 LYS H . 17378 1 397 . 1 1 42 42 LYS HA H 1 4.590 0.020 . 1 . . . A 42 LYS HA . 17378 1 398 . 1 1 42 42 LYS HB2 H 1 1.472 0.020 . 1 . . . A 42 LYS HB3 . 17378 1 399 . 1 1 42 42 LYS HB3 H 1 1.472 0.020 . 1 . . . A 42 LYS HB3 . 17378 1 400 . 1 1 42 42 LYS HG2 H 1 1.364 0.020 . 1 . . . A 42 LYS HG3 . 17378 1 401 . 1 1 42 42 LYS HG3 H 1 1.364 0.020 . 1 . . . A 42 LYS HG3 . 17378 1 402 . 1 1 42 42 LYS HD2 H 1 1.902 0.020 . 1 . . . A 42 LYS HD3 . 17378 1 403 . 1 1 42 42 LYS HD3 H 1 1.902 0.020 . 1 . . . A 42 LYS HD3 . 17378 1 404 . 1 1 42 42 LYS HE2 H 1 2.828 0.020 . 1 . . . A 42 LYS HE3 . 17378 1 405 . 1 1 42 42 LYS HE3 H 1 2.828 0.020 . 1 . . . A 42 LYS HE3 . 17378 1 406 . 1 1 42 42 LYS C C 13 180.908 0.3 . 1 . . . A 42 LYS C . 17378 1 407 . 1 1 42 42 LYS CA C 13 54.579 0.3 . 1 . . . A 42 LYS CA . 17378 1 408 . 1 1 42 42 LYS CB C 13 34.870 0.3 . 1 . . . A 42 LYS CB . 17378 1 409 . 1 1 42 42 LYS CG C 13 24.322 0.3 . 1 . . . A 42 LYS CG . 17378 1 410 . 1 1 42 42 LYS CD C 13 28.924 0.3 . 1 . . . A 42 LYS CD . 17378 1 411 . 1 1 42 42 LYS N N 15 125.849 0.3 . 1 . . . A 42 LYS N . 17378 1 412 . 1 1 43 43 VAL H H 1 8.344 0.020 . 1 . . . A 43 VAL H . 17378 1 413 . 1 1 43 43 VAL HA H 1 4.606 0.020 . 1 . . . A 43 VAL HA . 17378 1 414 . 1 1 43 43 VAL HB H 1 2.158 0.020 . 1 . . . A 43 VAL HB . 17378 1 415 . 1 1 43 43 VAL HG11 H 1 0.839 0.020 . 1 . . . A 43 VAL HG11 . 17378 1 416 . 1 1 43 43 VAL HG12 H 1 0.839 0.020 . 1 . . . A 43 VAL HG12 . 17378 1 417 . 1 1 43 43 VAL HG13 H 1 0.839 0.020 . 1 . . . A 43 VAL HG13 . 17378 1 418 . 1 1 43 43 VAL HG21 H 1 0.839 0.020 . 1 . . . A 43 VAL HG21 . 17378 1 419 . 1 1 43 43 VAL HG22 H 1 0.839 0.020 . 1 . . . A 43 VAL HG22 . 17378 1 420 . 1 1 43 43 VAL HG23 H 1 0.839 0.020 . 1 . . . A 43 VAL HG23 . 17378 1 421 . 1 1 43 43 VAL C C 13 179.554 0.3 . 1 . . . A 43 VAL C . 17378 1 422 . 1 1 43 43 VAL CA C 13 62.006 0.3 . 1 . . . A 43 VAL CA . 17378 1 423 . 1 1 43 43 VAL CB C 13 32.643 0.3 . 1 . . . A 43 VAL CB . 17378 1 424 . 1 1 43 43 VAL CG1 C 13 21.050 0.3 . 1 . . . A 43 VAL CG1 . 17378 1 425 . 1 1 43 43 VAL N N 15 124.313 0.3 . 1 . . . A 43 VAL N . 17378 1 426 . 1 1 44 44 LEU H H 1 8.523 0.020 . 1 . . . A 44 LEU H . 17378 1 427 . 1 1 44 44 LEU HA H 1 4.524 0.020 . 1 . . . A 44 LEU HA . 17378 1 428 . 1 1 44 44 LEU HB2 H 1 1.423 0.020 . 1 . . . A 44 LEU HB3 . 17378 1 429 . 1 1 44 44 LEU HB3 H 1 1.423 0.020 . 1 . . . A 44 LEU HB3 . 17378 1 430 . 1 1 44 44 LEU HG H 1 1.590 0.020 . 1 . . . A 44 LEU HG . 17378 1 431 . 1 1 44 44 LEU HD11 H 1 1.099 0.020 . 1 . . . A 44 LEU HD11 . 17378 1 432 . 1 1 44 44 LEU HD12 H 1 1.099 0.020 . 1 . . . A 44 LEU HD12 . 17378 1 433 . 1 1 44 44 LEU HD13 H 1 1.099 0.020 . 1 . . . A 44 LEU HD13 . 17378 1 434 . 1 1 44 44 LEU HD21 H 1 0.930 0.020 . 1 . . . A 44 LEU HD21 . 17378 1 435 . 1 1 44 44 LEU HD22 H 1 0.930 0.020 . 1 . . . A 44 LEU HD22 . 17378 1 436 . 1 1 44 44 LEU HD23 H 1 0.930 0.020 . 1 . . . A 44 LEU HD23 . 17378 1 437 . 1 1 44 44 LEU C C 13 178.913 0.3 . 1 . . . A 44 LEU C . 17378 1 438 . 1 1 44 44 LEU CA C 13 54.379 0.3 . 1 . . . A 44 LEU CA . 17378 1 439 . 1 1 44 44 LEU CB C 13 42.451 0.3 . 1 . . . A 44 LEU CB . 17378 1 440 . 1 1 44 44 LEU CG C 13 26.873 0.3 . 1 . . . A 44 LEU CG . 17378 1 441 . 1 1 44 44 LEU CD1 C 13 25.059 0.3 . 1 . . . A 44 LEU CD1 . 17378 1 442 . 1 1 44 44 LEU N N 15 122.206 0.3 . 1 . . . A 44 LEU N . 17378 1 443 . 1 1 45 45 SER H H 1 8.712 0.020 . 1 . . . A 45 SER H . 17378 1 444 . 1 1 45 45 SER HA H 1 4.953 0.020 . 1 . . . A 45 SER HA . 17378 1 445 . 1 1 45 45 SER HB2 H 1 3.872 0.020 . 1 . . . A 45 SER HB3 . 17378 1 446 . 1 1 45 45 SER HB3 H 1 3.872 0.020 . 1 . . . A 45 SER HB3 . 17378 1 447 . 1 1 45 45 SER C C 13 181.717 0.3 . 1 . . . A 45 SER C . 17378 1 448 . 1 1 45 45 SER CA C 13 55.886 0.3 . 1 . . . A 45 SER CA . 17378 1 449 . 1 1 45 45 SER CB C 13 64.530 0.3 . 1 . . . A 45 SER CB . 17378 1 450 . 1 1 45 45 SER N N 15 118.360 0.3 . 1 . . . A 45 SER N . 17378 1 451 . 1 1 46 46 PRO HA H 1 4.311 0.020 . 1 . . . A 46 PRO HA . 17378 1 452 . 1 1 46 46 PRO HB2 H 1 2.375 0.020 . 2 . . . A 46 PRO HB3 . 17378 1 453 . 1 1 46 46 PRO HB3 H 1 2.014 0.020 . 2 . . . A 46 PRO HB3 . 17378 1 454 . 1 1 46 46 PRO C C 13 178.695 0.3 . 1 . . . A 46 PRO C . 17378 1 455 . 1 1 46 46 PRO CA C 13 64.638 0.3 . 1 . . . A 46 PRO CA . 17378 1 456 . 1 1 46 46 PRO CB C 13 31.898 0.3 . 1 . . . A 46 PRO CB . 17378 1 457 . 1 1 46 46 PRO CG C 13 27.665 0.3 . 1 . . . A 46 PRO CG . 17378 1 458 . 1 1 47 47 GLN H H 1 8.176 0.020 . 1 . . . A 47 GLN H . 17378 1 459 . 1 1 47 47 GLN HA H 1 4.270 0.020 . 1 . . . A 47 GLN HA . 17378 1 460 . 1 1 47 47 GLN HB2 H 1 2.034 0.020 . 1 . . . A 47 GLN HB3 . 17378 1 461 . 1 1 47 47 GLN HB3 H 1 2.034 0.020 . 1 . . . A 47 GLN HB3 . 17378 1 462 . 1 1 47 47 GLN HG2 H 1 2.297 0.020 . 1 . . . A 47 GLN HG3 . 17378 1 463 . 1 1 47 47 GLN HG3 H 1 2.297 0.020 . 1 . . . A 47 GLN HG3 . 17378 1 464 . 1 1 47 47 GLN HE21 H 1 7.466 0.020 . 1 . . . A 47 GLN HE21 . 17378 1 465 . 1 1 47 47 GLN HE22 H 1 6.815 0.020 . 1 . . . A 47 GLN HE22 . 17378 1 466 . 1 1 47 47 GLN C C 13 179.055 0.3 . 1 . . . A 47 GLN C . 17378 1 467 . 1 1 47 47 GLN CA C 13 56.809 0.3 . 1 . . . A 47 GLN CA . 17378 1 468 . 1 1 47 47 GLN CB C 13 29.157 0.3 . 1 . . . A 47 GLN CB . 17378 1 469 . 1 1 47 47 GLN CG C 13 34.357 0.3 . 1 . . . A 47 GLN CG . 17378 1 470 . 1 1 47 47 GLN N N 15 116.933 0.3 . 1 . . . A 47 GLN N . 17378 1 471 . 1 1 48 48 GLY H H 1 8.009 0.020 . 1 . . . A 48 GLY H . 17378 1 472 . 1 1 48 48 GLY HA2 H 1 4.015 0.020 . 1 . . . A 48 GLY HA2 . 17378 1 473 . 1 1 48 48 GLY HA3 H 1 4.015 0.020 . 1 . . . A 48 GLY HA3 . 17378 1 474 . 1 1 48 48 GLY C C 13 181.200 0.3 . 1 . . . A 48 GLY C . 17378 1 475 . 1 1 48 48 GLY CA C 13 45.669 0.3 . 1 . . . A 48 GLY CA . 17378 1 476 . 1 1 48 48 GLY N N 15 108.903 0.3 . 1 . . . A 48 GLY N . 17378 1 477 . 1 1 49 49 GLY H H 1 9.061 0.020 . 1 . . . A 49 GLY H . 17378 1 478 . 1 1 49 49 GLY HA2 H 1 4.005 0.020 . 1 . . . A 49 GLY HA2 . 17378 1 479 . 1 1 49 49 GLY HA3 H 1 4.005 0.020 . 1 . . . A 49 GLY HA3 . 17378 1 480 . 1 1 49 49 GLY C C 13 181.183 0.3 . 1 . . . A 49 GLY C . 17378 1 481 . 1 1 49 49 GLY N N 15 110.474 0.3 . 1 . . . A 49 GLY N . 17378 1 482 . 1 1 50 50 GLY H H 1 9.001 0.020 . 1 . . . A 50 GLY H . 17378 1 483 . 1 1 50 50 GLY HA2 H 1 3.983 0.020 . 1 . . . A 50 GLY HA2 . 17378 1 484 . 1 1 50 50 GLY HA3 H 1 3.983 0.020 . 1 . . . A 50 GLY HA3 . 17378 1 485 . 1 1 50 50 GLY C C 13 180.911 0.3 . 1 . . . A 50 GLY C . 17378 1 486 . 1 1 50 50 GLY CA C 13 45.160 0.3 . 1 . . . A 50 GLY CA . 17378 1 487 . 1 1 50 50 GLY N N 15 110.287 0.3 . 1 . . . A 50 GLY N . 17378 1 488 . 1 1 51 51 PRO HA H 1 4.179 0.020 . 1 . . . A 51 PRO HA . 17378 1 489 . 1 1 51 51 PRO HB2 H 1 2.063 0.020 . 2 . . . A 51 PRO HB3 . 17378 1 490 . 1 1 51 51 PRO HB3 H 1 1.369 0.020 . 2 . . . A 51 PRO HB3 . 17378 1 491 . 1 1 51 51 PRO C C 13 177.388 0.3 . 1 . . . A 51 PRO C . 17378 1 492 . 1 1 51 51 PRO CA C 13 64.638 0.3 . 1 . . . A 51 PRO CA . 17378 1 493 . 1 1 51 51 PRO CB C 13 31.610 0.3 . 1 . . . A 51 PRO CB . 17378 1 494 . 1 1 52 52 TRP H H 1 8.474 0.020 . 1 . . . A 52 TRP H . 17378 1 495 . 1 1 52 52 TRP HA H 1 4.393 0.020 . 1 . . . A 52 TRP HA . 17378 1 496 . 1 1 52 52 TRP HB2 H 1 3.409 0.020 . 2 . . . A 52 TRP HB3 . 17378 1 497 . 1 1 52 52 TRP HB3 H 1 3.150 0.020 . 2 . . . A 52 TRP HB3 . 17378 1 498 . 1 1 52 52 TRP C C 13 178.913 0.3 . 1 . . . A 52 TRP C . 17378 1 499 . 1 1 52 52 TRP CA C 13 58.686 0.3 . 1 . . . A 52 TRP CA . 17378 1 500 . 1 1 52 52 TRP CB C 13 28.435 0.3 . 1 . . . A 52 TRP CB . 17378 1 501 . 1 1 52 52 TRP N N 15 118.198 0.3 . 1 . . . A 52 TRP N . 17378 1 502 . 1 1 53 53 ASP H H 1 7.734 0.020 . 1 . . . A 53 ASP H . 17378 1 503 . 1 1 53 53 ASP HA H 1 4.328 0.020 . 1 . . . A 53 ASP HA . 17378 1 504 . 1 1 53 53 ASP HB2 H 1 2.645 0.020 . 2 . . . A 53 ASP HB3 . 17378 1 505 . 1 1 53 53 ASP HB3 H 1 2.519 0.020 . 2 . . . A 53 ASP HB3 . 17378 1 506 . 1 1 53 53 ASP C C 13 179.216 0.3 . 1 . . . A 53 ASP C . 17378 1 507 . 1 1 53 53 ASP CB C 13 40.589 0.3 . 1 . . . A 53 ASP CB . 17378 1 508 . 1 1 53 53 ASP N N 15 120.269 0.3 . 1 . . . A 53 ASP N . 17378 1 509 . 1 1 54 54 SER H H 1 7.758 0.020 . 1 . . . A 54 SER H . 17378 1 510 . 1 1 54 54 SER HA H 1 4.179 0.020 . 1 . . . A 54 SER HA . 17378 1 511 . 1 1 54 54 SER HB2 H 1 3.736 0.020 . 1 . . . A 54 SER HB3 . 17378 1 512 . 1 1 54 54 SER HB3 H 1 3.736 0.020 . 1 . . . A 54 SER HB3 . 17378 1 513 . 1 1 54 54 SER C C 13 181.590 0.3 . 1 . . . A 54 SER C . 17378 1 514 . 1 1 54 54 SER CA C 13 59.705 0.3 . 1 . . . A 54 SER CA . 17378 1 515 . 1 1 54 54 SER CB C 13 63.402 0.3 . 1 . . . A 54 SER CB . 17378 1 516 . 1 1 54 54 SER N N 15 110.519 0.3 . 1 . . . A 54 SER N . 17378 1 517 . 1 1 55 55 VAL H H 1 7.805 0.020 . 1 . . . A 55 VAL H . 17378 1 518 . 1 1 55 55 VAL HA H 1 4.343 0.020 . 1 . . . A 55 VAL HA . 17378 1 519 . 1 1 55 55 VAL HB H 1 1.915 0.020 . 1 . . . A 55 VAL HB . 17378 1 520 . 1 1 55 55 VAL HG11 H 1 0.854 0.020 . 1 . . . A 55 VAL HG11 . 17378 1 521 . 1 1 55 55 VAL HG12 H 1 0.854 0.020 . 1 . . . A 55 VAL HG12 . 17378 1 522 . 1 1 55 55 VAL HG13 H 1 0.854 0.020 . 1 . . . A 55 VAL HG13 . 17378 1 523 . 1 1 55 55 VAL HG21 H 1 0.854 0.020 . 1 . . . A 55 VAL HG21 . 17378 1 524 . 1 1 55 55 VAL HG22 H 1 0.854 0.020 . 1 . . . A 55 VAL HG22 . 17378 1 525 . 1 1 55 55 VAL HG23 H 1 0.854 0.020 . 1 . . . A 55 VAL HG23 . 17378 1 526 . 1 1 55 55 VAL C C 13 180.908 0.3 . 1 . . . A 55 VAL C . 17378 1 527 . 1 1 55 55 VAL CA C 13 63.429 0.3 . 1 . . . A 55 VAL CA . 17378 1 528 . 1 1 55 55 VAL CB C 13 33.605 0.3 . 1 . . . A 55 VAL CB . 17378 1 529 . 1 1 55 55 VAL CG1 C 13 21.365 0.3 . 1 . . . A 55 VAL CG1 . 17378 1 530 . 1 1 55 55 VAL CG2 C 13 20.735 0.3 . 1 . . . A 55 VAL CG2 . 17378 1 531 . 1 1 55 55 VAL N N 15 119.941 0.3 . 1 . . . A 55 VAL N . 17378 1 532 . 1 1 56 56 ALA H H 1 8.195 0.020 . 1 . . . A 56 ALA H . 17378 1 533 . 1 1 56 56 ALA HA H 1 4.718 0.020 . 1 . . . A 56 ALA HA . 17378 1 534 . 1 1 56 56 ALA HB1 H 1 1.044 0.020 . 1 . . . A 56 ALA HB1 . 17378 1 535 . 1 1 56 56 ALA HB2 H 1 1.044 0.020 . 1 . . . A 56 ALA HB2 . 17378 1 536 . 1 1 56 56 ALA HB3 H 1 1.044 0.020 . 1 . . . A 56 ALA HB3 . 17378 1 537 . 1 1 56 56 ALA C C 13 181.406 0.3 . 1 . . . A 56 ALA C . 17378 1 538 . 1 1 56 56 ALA CA C 13 51.875 0.3 . 1 . . . A 56 ALA CA . 17378 1 539 . 1 1 56 56 ALA CB C 13 19.794 0.3 . 1 . . . A 56 ALA CB . 17378 1 540 . 1 1 56 56 ALA N N 15 120.796 0.3 . 1 . . . A 56 ALA N . 17378 1 541 . 1 1 57 57 ARG H H 1 8.854 0.020 . 1 . . . A 57 ARG H . 17378 1 542 . 1 1 57 57 ARG HA H 1 4.606 0.020 . 1 . . . A 57 ARG HA . 17378 1 543 . 1 1 57 57 ARG HB2 H 1 1.751 0.020 . 1 . . . A 57 ARG HB3 . 17378 1 544 . 1 1 57 57 ARG HB3 H 1 1.751 0.020 . 1 . . . A 57 ARG HB3 . 17378 1 545 . 1 1 57 57 ARG HG2 H 1 1.358 0.020 . 1 . . . A 57 ARG HG3 . 17378 1 546 . 1 1 57 57 ARG HG3 H 1 1.358 0.020 . 1 . . . A 57 ARG HG3 . 17378 1 547 . 1 1 57 57 ARG HD2 H 1 3.091 0.020 . 1 . . . A 57 ARG HD3 . 17378 1 548 . 1 1 57 57 ARG HD3 H 1 3.091 0.020 . 1 . . . A 57 ARG HD3 . 17378 1 549 . 1 1 57 57 ARG C C 13 181.780 0.3 . 1 . . . A 57 ARG C . 17378 1 550 . 1 1 57 57 ARG CA C 13 54.071 0.3 . 1 . . . A 57 ARG CA . 17378 1 551 . 1 1 57 57 ARG CB C 13 34.070 0.3 . 1 . . . A 57 ARG CB . 17378 1 552 . 1 1 57 57 ARG CG C 13 28.350 0.3 . 1 . . . A 57 ARG CG . 17378 1 553 . 1 1 57 57 ARG CD C 13 42.982 0.3 . 1 . . . A 57 ARG CD . 17378 1 554 . 1 1 57 57 ARG N N 15 118.535 0.3 . 1 . . . A 57 ARG N . 17378 1 555 . 1 1 58 58 VAL H H 1 8.594 0.020 . 1 . . . A 58 VAL H . 17378 1 556 . 1 1 58 58 VAL HA H 1 4.229 0.020 . 1 . . . A 58 VAL HA . 17378 1 557 . 1 1 58 58 VAL HB H 1 1.833 0.020 . 1 . . . A 58 VAL HB . 17378 1 558 . 1 1 58 58 VAL HG11 H 1 0.964 0.020 . 1 . . . A 58 VAL HG11 . 17378 1 559 . 1 1 58 58 VAL HG12 H 1 0.964 0.020 . 1 . . . A 58 VAL HG12 . 17378 1 560 . 1 1 58 58 VAL HG13 H 1 0.964 0.020 . 1 . . . A 58 VAL HG13 . 17378 1 561 . 1 1 58 58 VAL HG21 H 1 0.964 0.020 . 1 . . . A 58 VAL HG21 . 17378 1 562 . 1 1 58 58 VAL HG22 H 1 0.964 0.020 . 1 . . . A 58 VAL HG22 . 17378 1 563 . 1 1 58 58 VAL HG23 H 1 0.964 0.020 . 1 . . . A 58 VAL HG23 . 17378 1 564 . 1 1 58 58 VAL C C 13 178.859 0.3 . 1 . . . A 58 VAL C . 17378 1 565 . 1 1 58 58 VAL CA C 13 62.727 0.3 . 1 . . . A 58 VAL CA . 17378 1 566 . 1 1 58 58 VAL CB C 13 31.898 0.3 . 1 . . . A 58 VAL CB . 17378 1 567 . 1 1 58 58 VAL CG1 C 13 21.752 0.3 . 1 . . . A 58 VAL CG1 . 17378 1 568 . 1 1 58 58 VAL N N 15 123.786 0.3 . 1 . . . A 58 VAL N . 17378 1 569 . 1 1 59 59 LEU H H 1 9.275 0.020 . 1 . . . A 59 LEU H . 17378 1 570 . 1 1 59 59 LEU HA H 1 4.255 0.020 . 1 . . . A 59 LEU HA . 17378 1 571 . 1 1 59 59 LEU HB2 H 1 1.731 0.020 . 1 . . . A 59 LEU HB3 . 17378 1 572 . 1 1 59 59 LEU HB3 H 1 1.731 0.020 . 1 . . . A 59 LEU HB3 . 17378 1 573 . 1 1 59 59 LEU HG H 1 1.506 0.020 . 1 . . . A 59 LEU HG . 17378 1 574 . 1 1 59 59 LEU HD11 H 1 1.037 0.020 . 1 . . . A 59 LEU HD11 . 17378 1 575 . 1 1 59 59 LEU HD12 H 1 1.037 0.020 . 1 . . . A 59 LEU HD12 . 17378 1 576 . 1 1 59 59 LEU HD13 H 1 1.037 0.020 . 1 . . . A 59 LEU HD13 . 17378 1 577 . 1 1 59 59 LEU HD21 H 1 0.961 0.020 . 1 . . . A 59 LEU HD21 . 17378 1 578 . 1 1 59 59 LEU HD22 H 1 0.961 0.020 . 1 . . . A 59 LEU HD22 . 17378 1 579 . 1 1 59 59 LEU HD23 H 1 0.961 0.020 . 1 . . . A 59 LEU HD23 . 17378 1 580 . 1 1 59 59 LEU C C 13 178.895 0.3 . 1 . . . A 59 LEU C . 17378 1 581 . 1 1 59 59 LEU CA C 13 54.012 0.3 . 1 . . . A 59 LEU CA . 17378 1 582 . 1 1 59 59 LEU CB C 13 38.995 0.3 . 1 . . . A 59 LEU CB . 17378 1 583 . 1 1 59 59 LEU CG C 13 26.038 0.3 . 1 . . . A 59 LEU CG . 17378 1 584 . 1 1 59 59 LEU CD1 C 13 24.279 0.3 . 1 . . . A 59 LEU CD1 . 17378 1 585 . 1 1 59 59 LEU CD2 C 13 23.334 0.3 . 1 . . . A 59 LEU CD2 . 17378 1 586 . 1 1 59 59 LEU N N 15 129.460 0.3 . 1 . . . A 59 LEU N . 17378 1 587 . 1 1 60 60 PRO HA H 1 4.270 0.020 . 1 . . . A 60 PRO HA . 17378 1 588 . 1 1 60 60 PRO HB2 H 1 2.299 0.020 . 2 . . . A 60 PRO HB3 . 17378 1 589 . 1 1 60 60 PRO HB3 H 1 1.843 0.020 . 2 . . . A 60 PRO HB3 . 17378 1 590 . 1 1 60 60 PRO C C 13 179.442 0.3 . 1 . . . A 60 PRO C . 17378 1 591 . 1 1 60 60 PRO CA C 13 65.933 0.3 . 1 . . . A 60 PRO CA . 17378 1 592 . 1 1 61 61 ASN H H 1 7.248 0.020 . 1 . . . A 61 ASN H . 17378 1 593 . 1 1 61 61 ASN HA H 1 4.461 0.020 . 1 . . . A 61 ASN HA . 17378 1 594 . 1 1 61 61 ASN HB2 H 1 3.146 0.020 . 2 . . . A 61 ASN HB3 . 17378 1 595 . 1 1 61 61 ASN HB3 H 1 2.661 0.020 . 2 . . . A 61 ASN HB3 . 17378 1 596 . 1 1 61 61 ASN HD21 H 1 6.496 0.020 . 1 . . . A 61 ASN HD21 . 17378 1 597 . 1 1 61 61 ASN HD22 H 1 7.360 0.020 . 1 . . . A 61 ASN HD22 . 17378 1 598 . 1 1 61 61 ASN C C 13 179.570 0.3 . 1 . . . A 61 ASN C . 17378 1 599 . 1 1 61 61 ASN CA C 13 52.242 0.3 . 1 . . . A 61 ASN CA . 17378 1 600 . 1 1 61 61 ASN CB C 13 37.532 0.3 . 1 . . . A 61 ASN CB . 17378 1 601 . 1 1 61 61 ASN N N 15 109.938 0.3 . 1 . . . A 61 ASN N . 17378 1 602 . 1 1 62 62 GLY H H 1 8.504 0.020 . 1 . . . A 62 GLY H . 17378 1 603 . 1 1 62 62 GLY HA2 H 1 4.103 0.020 . 1 . . . A 62 GLY HA2 . 17378 1 604 . 1 1 62 62 GLY HA3 H 1 4.103 0.020 . 1 . . . A 62 GLY HA3 . 17378 1 605 . 1 1 62 62 GLY C C 13 182.796 0.3 . 1 . . . A 62 GLY C . 17378 1 606 . 1 1 62 62 GLY CA C 13 45.530 0.3 . 1 . . . A 62 GLY CA . 17378 1 607 . 1 1 62 62 GLY N N 15 108.629 0.3 . 1 . . . A 62 GLY N . 17378 1 608 . 1 1 63 63 SER H H 1 7.691 0.020 . 1 . . . A 63 SER H . 17378 1 609 . 1 1 63 63 SER HA H 1 4.754 0.020 . 1 . . . A 63 SER HA . 17378 1 610 . 1 1 63 63 SER HB2 H 1 3.611 0.020 . 1 . . . A 63 SER HB3 . 17378 1 611 . 1 1 63 63 SER HB3 H 1 3.611 0.020 . 1 . . . A 63 SER HB3 . 17378 1 612 . 1 1 63 63 SER C C 13 184.665 0.3 . 1 . . . A 63 SER C . 17378 1 613 . 1 1 63 63 SER CA C 13 59.488 0.3 . 1 . . . A 63 SER CA . 17378 1 614 . 1 1 63 63 SER CB C 13 63.484 0.3 . 1 . . . A 63 SER CB . 17378 1 615 . 1 1 63 63 SER N N 15 115.130 0.3 . 1 . . . A 63 SER N . 17378 1 616 . 1 1 64 64 LEU H H 1 8.676 0.020 . 1 . . . A 64 LEU H . 17378 1 617 . 1 1 64 64 LEU HA H 1 4.149 0.020 . 1 . . . A 64 LEU HA . 17378 1 618 . 1 1 64 64 LEU HB2 H 1 1.947 0.020 . 1 . . . A 64 LEU HB3 . 17378 1 619 . 1 1 64 64 LEU HB3 H 1 1.947 0.020 . 1 . . . A 64 LEU HB3 . 17378 1 620 . 1 1 64 64 LEU HG H 1 1.441 0.020 . 1 . . . A 64 LEU HG . 17378 1 621 . 1 1 64 64 LEU HD11 H 1 0.794 0.020 . 1 . . . A 64 LEU HD11 . 17378 1 622 . 1 1 64 64 LEU HD12 H 1 0.794 0.020 . 1 . . . A 64 LEU HD12 . 17378 1 623 . 1 1 64 64 LEU HD13 H 1 0.794 0.020 . 1 . . . A 64 LEU HD13 . 17378 1 624 . 1 1 64 64 LEU HD21 H 1 1.006 0.020 . 1 . . . A 64 LEU HD21 . 17378 1 625 . 1 1 64 64 LEU HD22 H 1 1.006 0.020 . 1 . . . A 64 LEU HD22 . 17378 1 626 . 1 1 64 64 LEU HD23 H 1 1.006 0.020 . 1 . . . A 64 LEU HD23 . 17378 1 627 . 1 1 64 64 LEU CA C 13 53.611 0.3 . 1 . . . A 64 LEU CA . 17378 1 628 . 1 1 64 64 LEU CB C 13 41.752 0.3 . 1 . . . A 64 LEU CB . 17378 1 629 . 1 1 64 64 LEU CG C 13 25.611 0.3 . 1 . . . A 64 LEU CG . 17378 1 630 . 1 1 64 64 LEU CD1 C 13 24.357 0.3 . 1 . . . A 64 LEU CD1 . 17378 1 631 . 1 1 64 64 LEU CD2 C 13 23.806 0.3 . 1 . . . A 64 LEU CD2 . 17378 1 632 . 1 1 64 64 LEU N N 15 123.759 0.3 . 1 . . . A 64 LEU N . 17378 1 633 . 1 1 65 65 PHE H H 1 8.960 0.020 . 1 . . . A 65 PHE H . 17378 1 634 . 1 1 65 65 PHE HA H 1 5.262 0.020 . 1 . . . A 65 PHE HA . 17378 1 635 . 1 1 65 65 PHE HB2 H 1 2.801 0.020 . 2 . . . A 65 PHE HB3 . 17378 1 636 . 1 1 65 65 PHE HB3 H 1 2.612 0.020 . 2 . . . A 65 PHE HB3 . 17378 1 637 . 1 1 65 65 PHE C C 13 182.528 0.3 . 1 . . . A 65 PHE C . 17378 1 638 . 1 1 65 65 PHE CA C 13 54.231 0.3 . 1 . . . A 65 PHE CA . 17378 1 639 . 1 1 65 65 PHE CB C 13 42.136 0.3 . 1 . . . A 65 PHE CB . 17378 1 640 . 1 1 65 65 PHE N N 15 126.342 0.3 . 1 . . . A 65 PHE N . 17378 1 641 . 1 1 66 66 LEU H H 1 8.755 0.020 . 1 . . . A 66 LEU H . 17378 1 642 . 1 1 66 66 LEU HA H 1 4.437 0.020 . 1 . . . A 66 LEU HA . 17378 1 643 . 1 1 66 66 LEU HB2 H 1 1.524 0.020 . 1 . . . A 66 LEU HB3 . 17378 1 644 . 1 1 66 66 LEU HB3 H 1 1.524 0.020 . 1 . . . A 66 LEU HB3 . 17378 1 645 . 1 1 66 66 LEU HG H 1 1.354 0.020 . 1 . . . A 66 LEU HG . 17378 1 646 . 1 1 66 66 LEU HD11 H 1 1.021 0.020 . 1 . . . A 66 LEU HD11 . 17378 1 647 . 1 1 66 66 LEU HD12 H 1 1.021 0.020 . 1 . . . A 66 LEU HD12 . 17378 1 648 . 1 1 66 66 LEU HD13 H 1 1.021 0.020 . 1 . . . A 66 LEU HD13 . 17378 1 649 . 1 1 66 66 LEU HD21 H 1 0.930 0.020 . 1 . . . A 66 LEU HD21 . 17378 1 650 . 1 1 66 66 LEU HD22 H 1 0.930 0.020 . 1 . . . A 66 LEU HD22 . 17378 1 651 . 1 1 66 66 LEU HD23 H 1 0.930 0.020 . 1 . . . A 66 LEU HD23 . 17378 1 652 . 1 1 66 66 LEU CA C 13 52.175 0.3 . 1 . . . A 66 LEU CA . 17378 1 653 . 1 1 66 66 LEU CB C 13 38.464 0.3 . 1 . . . A 66 LEU CB . 17378 1 654 . 1 1 66 66 LEU CG C 13 26.001 0.3 . 1 . . . A 66 LEU CG . 17378 1 655 . 1 1 66 66 LEU CD1 C 13 24.672 0.3 . 1 . . . A 66 LEU CD1 . 17378 1 656 . 1 1 66 66 LEU CD2 C 13 23.964 0.3 . 1 . . . A 66 LEU CD2 . 17378 1 657 . 1 1 66 66 LEU N N 15 130.155 0.3 . 1 . . . A 66 LEU N . 17378 1 658 . 1 1 67 67 PRO HA H 1 3.338 0.020 . 1 . . . A 67 PRO HA . 17378 1 659 . 1 1 67 67 PRO HB2 H 1 1.932 0.020 . 2 . . . A 67 PRO HB3 . 17378 1 660 . 1 1 67 67 PRO HB3 H 1 1.424 0.020 . 2 . . . A 67 PRO HB3 . 17378 1 661 . 1 1 67 67 PRO C C 13 179.136 0.3 . 1 . . . A 67 PRO C . 17378 1 662 . 1 1 67 67 PRO CA C 13 63.830 0.3 . 1 . . . A 67 PRO CA . 17378 1 663 . 1 1 67 67 PRO CB C 13 31.922 0.3 . 1 . . . A 67 PRO CB . 17378 1 664 . 1 1 68 68 ALA H H 1 7.440 0.020 . 1 . . . A 68 ALA H . 17378 1 665 . 1 1 68 68 ALA HA H 1 3.517 0.020 . 1 . . . A 68 ALA HA . 17378 1 666 . 1 1 68 68 ALA HB1 H 1 0.898 0.020 . 1 . . . A 68 ALA HB1 . 17378 1 667 . 1 1 68 68 ALA HB2 H 1 0.898 0.020 . 1 . . . A 68 ALA HB2 . 17378 1 668 . 1 1 68 68 ALA HB3 H 1 0.898 0.020 . 1 . . . A 68 ALA HB3 . 17378 1 669 . 1 1 68 68 ALA C C 13 180.587 0.3 . 1 . . . A 68 ALA C . 17378 1 670 . 1 1 68 68 ALA CA C 13 51.855 0.3 . 1 . . . A 68 ALA CA . 17378 1 671 . 1 1 68 68 ALA CB C 13 19.171 0.3 . 1 . . . A 68 ALA CB . 17378 1 672 . 1 1 68 68 ALA N N 15 116.300 0.3 . 1 . . . A 68 ALA N . 17378 1 673 . 1 1 69 69 VAL H H 1 7.993 0.020 . 1 . . . A 69 VAL H . 17378 1 674 . 1 1 69 69 VAL HA H 1 3.593 0.020 . 1 . . . A 69 VAL HA . 17378 1 675 . 1 1 69 69 VAL HB H 1 1.901 0.020 . 1 . . . A 69 VAL HB . 17378 1 676 . 1 1 69 69 VAL HG11 H 1 1.166 0.020 . 1 . . . A 69 VAL HG11 . 17378 1 677 . 1 1 69 69 VAL HG12 H 1 1.166 0.020 . 1 . . . A 69 VAL HG12 . 17378 1 678 . 1 1 69 69 VAL HG13 H 1 1.166 0.020 . 1 . . . A 69 VAL HG13 . 17378 1 679 . 1 1 69 69 VAL HG21 H 1 1.249 0.020 . 1 . . . A 69 VAL HG21 . 17378 1 680 . 1 1 69 69 VAL HG22 H 1 1.249 0.020 . 1 . . . A 69 VAL HG22 . 17378 1 681 . 1 1 69 69 VAL HG23 H 1 1.249 0.020 . 1 . . . A 69 VAL HG23 . 17378 1 682 . 1 1 69 69 VAL C C 13 179.501 0.3 . 1 . . . A 69 VAL C . 17378 1 683 . 1 1 69 69 VAL CA C 13 64.178 0.3 . 1 . . . A 69 VAL CA . 17378 1 684 . 1 1 69 69 VAL CB C 13 32.208 0.3 . 1 . . . A 69 VAL CB . 17378 1 685 . 1 1 69 69 VAL CG1 C 13 21.431 0.3 . 1 . . . A 69 VAL CG1 . 17378 1 686 . 1 1 69 69 VAL CG2 C 13 20.893 0.3 . 1 . . . A 69 VAL CG2 . 17378 1 687 . 1 1 69 69 VAL N N 15 125.447 0.3 . 1 . . . A 69 VAL N . 17378 1 688 . 1 1 70 70 GLY H H 1 9.822 0.020 . 1 . . . A 70 GLY H . 17378 1 689 . 1 1 70 70 GLY HA2 H 1 3.997 0.020 . 1 . . . A 70 GLY HA2 . 17378 1 690 . 1 1 70 70 GLY HA3 H 1 3.997 0.020 . 1 . . . A 70 GLY HA3 . 17378 1 691 . 1 1 70 70 GLY C C 13 181.353 0.3 . 1 . . . A 70 GLY C . 17378 1 692 . 1 1 70 70 GLY CA C 13 43.282 0.3 . 1 . . . A 70 GLY CA . 17378 1 693 . 1 1 70 70 GLY N N 15 116.929 0.3 . 1 . . . A 70 GLY N . 17378 1 694 . 1 1 71 71 ILE H H 1 8.566 0.020 . 1 . . . A 71 ILE H . 17378 1 695 . 1 1 71 71 ILE HA H 1 3.696 0.020 . 1 . . . A 71 ILE HA . 17378 1 696 . 1 1 71 71 ILE HB H 1 1.681 0.020 . 1 . . . A 71 ILE HB . 17378 1 697 . 1 1 71 71 ILE HG12 H 1 1.401 0.020 . 2 . . . A 71 ILE HG13 . 17378 1 698 . 1 1 71 71 ILE HG13 H 1 0.333 0.020 . 2 . . . A 71 ILE HG13 . 17378 1 699 . 1 1 71 71 ILE HD11 H 1 0.792 0.020 . 1 . . . A 71 ILE HD11 . 17378 1 700 . 1 1 71 71 ILE HD12 H 1 0.792 0.020 . 1 . . . A 71 ILE HD12 . 17378 1 701 . 1 1 71 71 ILE HD13 H 1 0.792 0.020 . 1 . . . A 71 ILE HD13 . 17378 1 702 . 1 1 71 71 ILE C C 13 177.839 0.3 . 1 . . . A 71 ILE C . 17378 1 703 . 1 1 71 71 ILE CA C 13 64.256 0.3 . 1 . . . A 71 ILE CA . 17378 1 704 . 1 1 71 71 ILE CB C 13 38.493 0.3 . 1 . . . A 71 ILE CB . 17378 1 705 . 1 1 71 71 ILE CG1 C 13 27.507 0.3 . 1 . . . A 71 ILE CG1 . 17378 1 706 . 1 1 71 71 ILE CG2 C 13 17.350 0.3 . 1 . . . A 71 ILE CG2 . 17378 1 707 . 1 1 71 71 ILE CD1 C 13 14.128 0.3 . 1 . . . A 71 ILE CD1 . 17378 1 708 . 1 1 71 71 ILE N N 15 118.740 0.3 . 1 . . . A 71 ILE N . 17378 1 709 . 1 1 72 72 GLN H H 1 8.640 0.020 . 1 . . . A 72 GLN H . 17378 1 710 . 1 1 72 72 GLN HA H 1 4.174 0.020 . 1 . . . A 72 GLN HA . 17378 1 711 . 1 1 72 72 GLN HB2 H 1 2.188 0.020 . 1 . . . A 72 GLN HB3 . 17378 1 712 . 1 1 72 72 GLN HB3 H 1 2.188 0.020 . 1 . . . A 72 GLN HB3 . 17378 1 713 . 1 1 72 72 GLN HG2 H 1 2.327 0.020 . 1 . . . A 72 GLN HG3 . 17378 1 714 . 1 1 72 72 GLN HG3 H 1 2.327 0.020 . 1 . . . A 72 GLN HG3 . 17378 1 715 . 1 1 72 72 GLN HE21 H 1 7.466 0.020 . 1 . . . A 72 GLN HE21 . 17378 1 716 . 1 1 72 72 GLN HE22 H 1 7.027 0.020 . 1 . . . A 72 GLN HE22 . 17378 1 717 . 1 1 72 72 GLN C C 13 180.690 0.3 . 1 . . . A 72 GLN C . 17378 1 718 . 1 1 72 72 GLN CA C 13 57.604 0.3 . 1 . . . A 72 GLN CA . 17378 1 719 . 1 1 72 72 GLN CB C 13 28.438 0.3 . 1 . . . A 72 GLN CB . 17378 1 720 . 1 1 72 72 GLN CG C 13 34.279 0.3 . 1 . . . A 72 GLN CG . 17378 1 721 . 1 1 72 72 GLN N N 15 116.978 0.3 . 1 . . . A 72 GLN N . 17378 1 722 . 1 1 73 73 ASP H H 1 7.746 0.020 . 1 . . . A 73 ASP H . 17378 1 723 . 1 1 73 73 ASP HA H 1 4.573 0.020 . 1 . . . A 73 ASP HA . 17378 1 724 . 1 1 73 73 ASP HB2 H 1 2.728 0.020 . 2 . . . A 73 ASP HB3 . 17378 1 725 . 1 1 73 73 ASP HB3 H 1 2.588 0.020 . 2 . . . A 73 ASP HB3 . 17378 1 726 . 1 1 73 73 ASP C C 13 182.643 0.3 . 1 . . . A 73 ASP C . 17378 1 727 . 1 1 73 73 ASP CA C 13 55.949 0.3 . 1 . . . A 73 ASP CA . 17378 1 728 . 1 1 73 73 ASP CB C 13 41.675 0.3 . 1 . . . A 73 ASP CB . 17378 1 729 . 1 1 73 73 ASP N N 15 116.362 0.3 . 1 . . . A 73 ASP N . 17378 1 730 . 1 1 74 74 GLU H H 1 6.614 0.020 . 1 . . . A 74 GLU H . 17378 1 731 . 1 1 74 74 GLU HA H 1 3.975 0.020 . 1 . . . A 74 GLU HA . 17378 1 732 . 1 1 74 74 GLU HB2 H 1 2.063 0.020 . 2 . . . A 74 GLU HB3 . 17378 1 733 . 1 1 74 74 GLU HB3 H 1 1.872 0.020 . 2 . . . A 74 GLU HB3 . 17378 1 734 . 1 1 74 74 GLU HG2 H 1 2.464 0.020 . 1 . . . A 74 GLU HG3 . 17378 1 735 . 1 1 74 74 GLU HG3 H 1 2.464 0.020 . 1 . . . A 74 GLU HG3 . 17378 1 736 . 1 1 74 74 GLU C C 13 178.212 0.3 . 1 . . . A 74 GLU C . 17378 1 737 . 1 1 74 74 GLU CA C 13 57.651 0.3 . 1 . . . A 74 GLU CA . 17378 1 738 . 1 1 74 74 GLU CB C 13 30.734 0.3 . 1 . . . A 74 GLU CB . 17378 1 739 . 1 1 74 74 GLU CG C 13 36.641 0.3 . 1 . . . A 74 GLU CG . 17378 1 740 . 1 1 74 74 GLU N N 15 113.012 0.3 . 1 . . . A 74 GLU N . 17378 1 741 . 1 1 75 75 GLY H H 1 8.166 0.020 . 1 . . . A 75 GLY H . 17378 1 742 . 1 1 75 75 GLY HA2 H 1 4.524 0.020 . 2 . . . A 75 GLY HA2 . 17378 1 743 . 1 1 75 75 GLY HA3 H 1 3.720 0.020 . 2 . . . A 75 GLY HA3 . 17378 1 744 . 1 1 75 75 GLY C C 13 184.569 0.3 . 1 . . . A 75 GLY C . 17378 1 745 . 1 1 75 75 GLY CA C 13 45.160 0.3 . 1 . . . A 75 GLY CA . 17378 1 746 . 1 1 75 75 GLY N N 15 110.613 0.3 . 1 . . . A 75 GLY N . 17378 1 747 . 1 1 76 76 ILE H H 1 7.829 0.020 . 1 . . . A 76 ILE H . 17378 1 748 . 1 1 76 76 ILE HA H 1 5.244 0.020 . 1 . . . A 76 ILE HA . 17378 1 749 . 1 1 76 76 ILE HB H 1 1.553 0.020 . 1 . . . A 76 ILE HB . 17378 1 750 . 1 1 76 76 ILE HG12 H 1 0.978 0.020 . 1 . . . A 76 ILE HG13 . 17378 1 751 . 1 1 76 76 ILE HG13 H 1 0.978 0.020 . 1 . . . A 76 ILE HG13 . 17378 1 752 . 1 1 76 76 ILE HG21 H 1 0.900 0.020 . 1 . . . A 76 ILE HG21 . 17378 1 753 . 1 1 76 76 ILE HG22 H 1 0.900 0.020 . 1 . . . A 76 ILE HG22 . 17378 1 754 . 1 1 76 76 ILE HG23 H 1 0.900 0.020 . 1 . . . A 76 ILE HG23 . 17378 1 755 . 1 1 76 76 ILE HD11 H 1 0.739 0.020 . 1 . . . A 76 ILE HD11 . 17378 1 756 . 1 1 76 76 ILE HD12 H 1 0.739 0.020 . 1 . . . A 76 ILE HD12 . 17378 1 757 . 1 1 76 76 ILE HD13 H 1 0.739 0.020 . 1 . . . A 76 ILE HD13 . 17378 1 758 . 1 1 76 76 ILE C C 13 181.513 0.3 . 1 . . . A 76 ILE C . 17378 1 759 . 1 1 76 76 ILE CA C 13 58.514 0.3 . 1 . . . A 76 ILE CA . 17378 1 760 . 1 1 76 76 ILE CB C 13 40.511 0.3 . 1 . . . A 76 ILE CB . 17378 1 761 . 1 1 76 76 ILE CG1 C 13 25.400 0.3 . 1 . . . A 76 ILE CG1 . 17378 1 762 . 1 1 76 76 ILE CG2 C 13 19.318 0.3 . 1 . . . A 76 ILE CG2 . 17378 1 763 . 1 1 76 76 ILE CD1 C 13 13.064 0.3 . 1 . . . A 76 ILE CD1 . 17378 1 764 . 1 1 76 76 ILE N N 15 120.633 0.3 . 1 . . . A 76 ILE N . 17378 1 765 . 1 1 77 77 PHE H H 1 9.053 0.020 . 1 . . . A 77 PHE H . 17378 1 766 . 1 1 77 77 PHE HA H 1 4.802 0.020 . 1 . . . A 77 PHE HA . 17378 1 767 . 1 1 77 77 PHE HB2 H 1 2.904 0.020 . 1 . . . A 77 PHE HB3 . 17378 1 768 . 1 1 77 77 PHE HB3 H 1 2.904 0.020 . 1 . . . A 77 PHE HB3 . 17378 1 769 . 1 1 77 77 PHE CA C 13 56.750 0.3 . 1 . . . A 77 PHE CA . 17378 1 770 . 1 1 77 77 PHE CB C 13 43.304 0.3 . 1 . . . A 77 PHE CB . 17378 1 771 . 1 1 77 77 PHE N N 15 124.180 0.3 . 1 . . . A 77 PHE N . 17378 1 772 . 1 1 78 78 ARG H H 1 9.882 0.020 . 1 . . . A 78 ARG H . 17378 1 773 . 1 1 78 78 ARG HA H 1 4.836 0.020 . 1 . . . A 78 ARG HA . 17378 1 774 . 1 1 78 78 ARG HB2 H 1 1.768 0.020 . 1 . . . A 78 ARG HB3 . 17378 1 775 . 1 1 78 78 ARG HB3 H 1 1.768 0.020 . 1 . . . A 78 ARG HB3 . 17378 1 776 . 1 1 78 78 ARG HG2 H 1 1.355 0.020 . 1 . . . A 78 ARG HG3 . 17378 1 777 . 1 1 78 78 ARG HG3 H 1 1.355 0.020 . 1 . . . A 78 ARG HG3 . 17378 1 778 . 1 1 78 78 ARG HD2 H 1 2.965 0.020 . 1 . . . A 78 ARG HD3 . 17378 1 779 . 1 1 78 78 ARG HD3 H 1 2.965 0.020 . 1 . . . A 78 ARG HD3 . 17378 1 780 . 1 1 78 78 ARG CA C 13 55.838 0.3 . 1 . . . A 78 ARG CA . 17378 1 781 . 1 1 78 78 ARG CB C 13 31.898 0.3 . 1 . . . A 78 ARG CB . 17378 1 782 . 1 1 78 78 ARG CG C 13 28.767 0.3 . 1 . . . A 78 ARG CG . 17378 1 783 . 1 1 78 78 ARG CD C 13 42.524 0.3 . 1 . . . A 78 ARG CD . 17378 1 784 . 1 1 78 78 ARG N N 15 123.423 0.3 . 1 . . . A 78 ARG N . 17378 1 785 . 1 1 79 79 CYS H H 1 8.875 0.020 . 1 . . . A 79 CYS H . 17378 1 786 . 1 1 79 79 CYS HA H 1 4.877 0.020 . 1 . . . A 79 CYS HA . 17378 1 787 . 1 1 79 79 CYS HB2 H 1 2.812 0.020 . 1 . . . A 79 CYS HB3 . 17378 1 788 . 1 1 79 79 CYS HB3 H 1 2.812 0.020 . 1 . . . A 79 CYS HB3 . 17378 1 789 . 1 1 79 79 CYS C C 13 179.287 0.3 . 1 . . . A 79 CYS C . 17378 1 790 . 1 1 79 79 CYS CA C 13 62.728 0.3 . 1 . . . A 79 CYS CA . 17378 1 791 . 1 1 79 79 CYS CB C 13 42.731 0.3 . 1 . . . A 79 CYS CB . 17378 1 792 . 1 1 79 79 CYS N N 15 120.601 0.3 . 1 . . . A 79 CYS N . 17378 1 793 . 1 1 80 80 GLN H H 1 8.665 0.020 . 1 . . . A 80 GLN H . 17378 1 794 . 1 1 80 80 GLN HA H 1 4.294 0.020 . 1 . . . A 80 GLN HA . 17378 1 795 . 1 1 80 80 GLN HB2 H 1 1.899 0.020 . 1 . . . A 80 GLN HB3 . 17378 1 796 . 1 1 80 80 GLN HB3 H 1 1.899 0.020 . 1 . . . A 80 GLN HB3 . 17378 1 797 . 1 1 80 80 GLN CA C 13 55.548 0.3 . 1 . . . A 80 GLN CA . 17378 1 798 . 1 1 80 80 GLN CB C 13 32.984 0.3 . 1 . . . A 80 GLN CB . 17378 1 799 . 1 1 80 80 GLN N N 15 128.089 0.3 . 1 . . . A 80 GLN N . 17378 1 800 . 1 1 81 81 ALA H H 1 8.369 0.020 . 1 . . . A 81 ALA H . 17378 1 801 . 1 1 81 81 ALA HA H 1 4.934 0.020 . 1 . . . A 81 ALA HA . 17378 1 802 . 1 1 81 81 ALA HB1 H 1 1.056 0.020 . 1 . . . A 81 ALA HB1 . 17378 1 803 . 1 1 81 81 ALA HB2 H 1 1.056 0.020 . 1 . . . A 81 ALA HB2 . 17378 1 804 . 1 1 81 81 ALA HB3 H 1 1.056 0.020 . 1 . . . A 81 ALA HB3 . 17378 1 805 . 1 1 81 81 ALA C C 13 178.681 0.3 . 1 . . . A 81 ALA C . 17378 1 806 . 1 1 81 81 ALA CA C 13 51.875 0.3 . 1 . . . A 81 ALA CA . 17378 1 807 . 1 1 81 81 ALA CB C 13 19.787 0.3 . 1 . . . A 81 ALA CB . 17378 1 808 . 1 1 81 81 ALA N N 15 125.820 0.3 . 1 . . . A 81 ALA N . 17378 1 809 . 1 1 82 82 MET H H 1 8.043 0.020 . 1 . . . A 82 MET H . 17378 1 810 . 1 1 82 82 MET HA H 1 4.786 0.020 . 1 . . . A 82 MET HA . 17378 1 811 . 1 1 82 82 MET HB2 H 1 1.798 0.020 . 1 . . . A 82 MET HB3 . 17378 1 812 . 1 1 82 82 MET HB3 H 1 1.798 0.020 . 1 . . . A 82 MET HB3 . 17378 1 813 . 1 1 82 82 MET HG2 H 1 2.957 0.020 . 1 . . . A 82 MET HG3 . 17378 1 814 . 1 1 82 82 MET HG3 H 1 2.957 0.020 . 1 . . . A 82 MET HG3 . 17378 1 815 . 1 1 82 82 MET C C 13 179.112 0.3 . 1 . . . A 82 MET C . 17378 1 816 . 1 1 82 82 MET CA C 13 54.228 0.3 . 1 . . . A 82 MET CA . 17378 1 817 . 1 1 82 82 MET CB C 13 33.915 0.3 . 1 . . . A 82 MET CB . 17378 1 818 . 1 1 82 82 MET CG C 13 32.104 0.3 . 1 . . . A 82 MET CG . 17378 1 819 . 1 1 82 82 MET N N 15 119.807 0.3 . 1 . . . A 82 MET N . 17378 1 820 . 1 1 83 83 ASN H H 1 8.399 0.020 . 1 . . . A 83 ASN H . 17378 1 821 . 1 1 83 83 ASN HA H 1 4.741 0.020 . 1 . . . A 83 ASN HA . 17378 1 822 . 1 1 83 83 ASN HB2 H 1 2.858 0.020 . 1 . . . A 83 ASN HB3 . 17378 1 823 . 1 1 83 83 ASN HB3 H 1 2.858 0.020 . 1 . . . A 83 ASN HB3 . 17378 1 824 . 1 1 83 83 ASN HD21 H 1 6.951 0.020 . 1 . . . A 83 ASN HD21 . 17378 1 825 . 1 1 83 83 ASN HD22 H 1 7.572 0.020 . 1 . . . A 83 ASN HD22 . 17378 1 826 . 1 1 83 83 ASN C C 13 178.521 0.3 . 1 . . . A 83 ASN C . 17378 1 827 . 1 1 83 83 ASN CA C 13 51.530 0.3 . 1 . . . A 83 ASN CA . 17378 1 828 . 1 1 83 83 ASN CB C 13 38.881 0.3 . 1 . . . A 83 ASN CB . 17378 1 829 . 1 1 83 83 ASN N N 15 122.813 0.3 . 1 . . . A 83 ASN N . 17378 1 830 . 1 1 85 85 ASN H H 1 7.935 0.020 . 1 . . . A 85 ASN H . 17378 1 831 . 1 1 85 85 ASN HA H 1 4.652 0.020 . 1 . . . A 85 ASN HA . 17378 1 832 . 1 1 85 85 ASN HB2 H 1 2.857 0.020 . 2 . . . A 85 ASN HB3 . 17378 1 833 . 1 1 85 85 ASN HB3 H 1 2.607 0.020 . 2 . . . A 85 ASN HB3 . 17378 1 834 . 1 1 85 85 ASN HD21 H 1 6.754 0.020 . 1 . . . A 85 ASN HD21 . 17378 1 835 . 1 1 85 85 ASN HD22 H 1 7.360 0.020 . 1 . . . A 85 ASN HD22 . 17378 1 836 . 1 1 85 85 ASN C C 13 180.376 0.3 . 1 . . . A 85 ASN C . 17378 1 837 . 1 1 85 85 ASN CA C 13 53.021 0.3 . 1 . . . A 85 ASN CA . 17378 1 838 . 1 1 85 85 ASN CB C 13 38.881 0.3 . 1 . . . A 85 ASN CB . 17378 1 839 . 1 1 85 85 ASN N N 15 115.594 0.3 . 1 . . . A 85 ASN N . 17378 1 840 . 1 1 86 86 GLY H H 1 7.950 0.020 . 1 . . . A 86 GLY H . 17378 1 841 . 1 1 86 86 GLY HA2 H 1 3.617 0.020 . 1 . . . A 86 GLY HA2 . 17378 1 842 . 1 1 86 86 GLY HA3 H 1 3.617 0.020 . 1 . . . A 86 GLY HA3 . 17378 1 843 . 1 1 86 86 GLY C C 13 182.286 0.3 . 1 . . . A 86 GLY C . 17378 1 844 . 1 1 86 86 GLY CA C 13 45.597 0.3 . 1 . . . A 86 GLY CA . 17378 1 845 . 1 1 86 86 GLY N N 15 107.672 0.3 . 1 . . . A 86 GLY N . 17378 1 846 . 1 1 87 87 LYS H H 1 7.664 0.020 . 1 . . . A 87 LYS H . 17378 1 847 . 1 1 87 87 LYS HA H 1 4.294 0.020 . 1 . . . A 87 LYS HA . 17378 1 848 . 1 1 87 87 LYS HB2 H 1 1.555 0.020 . 1 . . . A 87 LYS HB3 . 17378 1 849 . 1 1 87 87 LYS HB3 H 1 1.555 0.020 . 1 . . . A 87 LYS HB3 . 17378 1 850 . 1 1 87 87 LYS HG2 H 1 1.325 0.020 . 1 . . . A 87 LYS HG3 . 17378 1 851 . 1 1 87 87 LYS HG3 H 1 1.325 0.020 . 1 . . . A 87 LYS HG3 . 17378 1 852 . 1 1 87 87 LYS HD2 H 1 1.629 0.020 . 1 . . . A 87 LYS HD3 . 17378 1 853 . 1 1 87 87 LYS HD3 H 1 1.629 0.020 . 1 . . . A 87 LYS HD3 . 17378 1 854 . 1 1 87 87 LYS HE2 H 1 2.889 0.020 . 1 . . . A 87 LYS HE3 . 17378 1 855 . 1 1 87 87 LYS HE3 H 1 2.889 0.020 . 1 . . . A 87 LYS HE3 . 17378 1 856 . 1 1 87 87 LYS C C 13 179.536 0.3 . 1 . . . A 87 LYS C . 17378 1 857 . 1 1 87 87 LYS CA C 13 55.863 0.3 . 1 . . . A 87 LYS CA . 17378 1 858 . 1 1 87 87 LYS CB C 13 33.527 0.3 . 1 . . . A 87 LYS CB . 17378 1 859 . 1 1 87 87 LYS CG C 13 24.453 0.3 . 1 . . . A 87 LYS CG . 17378 1 860 . 1 1 87 87 LYS CD C 13 30.070 0.3 . 1 . . . A 87 LYS CD . 17378 1 861 . 1 1 87 87 LYS CE C 13 39.919 0.3 . 1 . . . A 87 LYS CE . 17378 1 862 . 1 1 87 87 LYS N N 15 119.544 0.3 . 1 . . . A 87 LYS N . 17378 1 863 . 1 1 88 88 GLU H H 1 8.632 0.020 . 1 . . . A 88 GLU H . 17378 1 864 . 1 1 88 88 GLU HA H 1 4.672 0.020 . 1 . . . A 88 GLU HA . 17378 1 865 . 1 1 88 88 GLU HB2 H 1 1.686 0.020 . 1 . . . A 88 GLU HB3 . 17378 1 866 . 1 1 88 88 GLU HB3 H 1 1.686 0.020 . 1 . . . A 88 GLU HB3 . 17378 1 867 . 1 1 88 88 GLU HG2 H 1 2.008 0.020 . 1 . . . A 88 GLU HG3 . 17378 1 868 . 1 1 88 88 GLU HG3 H 1 2.008 0.020 . 1 . . . A 88 GLU HG3 . 17378 1 869 . 1 1 88 88 GLU C C 13 179.305 0.3 . 1 . . . A 88 GLU C . 17378 1 870 . 1 1 88 88 GLU CA C 13 56.019 0.3 . 1 . . . A 88 GLU CA . 17378 1 871 . 1 1 88 88 GLU CB C 13 31.898 0.3 . 1 . . . A 88 GLU CB . 17378 1 872 . 1 1 88 88 GLU N N 15 125.549 0.3 . 1 . . . A 88 GLU N . 17378 1 873 . 1 1 89 89 THR H H 1 9.372 0.020 . 1 . . . A 89 THR H . 17378 1 874 . 1 1 89 89 THR HA H 1 4.437 0.020 . 1 . . . A 89 THR HA . 17378 1 875 . 1 1 89 89 THR HB H 1 4.159 0.020 . 1 . . . A 89 THR HB . 17378 1 876 . 1 1 89 89 THR HG21 H 1 1.234 0.020 . 1 . . . A 89 THR HG21 . 17378 1 877 . 1 1 89 89 THR HG22 H 1 1.234 0.020 . 1 . . . A 89 THR HG22 . 17378 1 878 . 1 1 89 89 THR HG23 H 1 1.234 0.020 . 1 . . . A 89 THR HG23 . 17378 1 879 . 1 1 89 89 THR C C 13 179.661 0.3 . 1 . . . A 89 THR C . 17378 1 880 . 1 1 89 89 THR CA C 13 61.169 0.3 . 1 . . . A 89 THR CA . 17378 1 881 . 1 1 89 89 THR CB C 13 69.228 0.3 . 1 . . . A 89 THR CB . 17378 1 882 . 1 1 89 89 THR N N 15 121.868 0.3 . 1 . . . A 89 THR N . 17378 1 883 . 1 1 90 90 LYS H H 1 8.681 0.020 . 1 . . . A 90 LYS H . 17378 1 884 . 1 1 90 90 LYS HA H 1 4.754 0.020 . 1 . . . A 90 LYS HA . 17378 1 885 . 1 1 90 90 LYS HB2 H 1 1.801 0.020 . 1 . . . A 90 LYS HB3 . 17378 1 886 . 1 1 90 90 LYS HB3 H 1 1.801 0.020 . 1 . . . A 90 LYS HB3 . 17378 1 887 . 1 1 90 90 LYS HG2 H 1 1.325 0.020 . 1 . . . A 90 LYS HG3 . 17378 1 888 . 1 1 90 90 LYS HG3 H 1 1.325 0.020 . 1 . . . A 90 LYS HG3 . 17378 1 889 . 1 1 90 90 LYS HD2 H 1 1.872 0.020 . 2 . . . A 90 LYS HD3 . 17378 1 890 . 1 1 90 90 LYS HD3 H 1 1.598 0.020 . 2 . . . A 90 LYS HD3 . 17378 1 891 . 1 1 90 90 LYS HE2 H 1 2.889 0.020 . 1 . . . A 90 LYS HE3 . 17378 1 892 . 1 1 90 90 LYS HE3 H 1 2.889 0.020 . 1 . . . A 90 LYS HE3 . 17378 1 893 . 1 1 90 90 LYS CA C 13 55.459 0.3 . 1 . . . A 90 LYS CA . 17378 1 894 . 1 1 90 90 LYS CB C 13 32.625 0.3 . 1 . . . A 90 LYS CB . 17378 1 895 . 1 1 90 90 LYS CG C 13 24.672 0.3 . 1 . . . A 90 LYS CG . 17378 1 896 . 1 1 90 90 LYS CD C 13 28.531 0.3 . 1 . . . A 90 LYS CD . 17378 1 897 . 1 1 90 90 LYS CE C 13 42.074 0.3 . 1 . . . A 90 LYS CE . 17378 1 898 . 1 1 90 90 LYS N N 15 125.963 0.3 . 1 . . . A 90 LYS N . 17378 1 899 . 1 1 91 91 SER H H 1 8.518 0.020 . 1 . . . A 91 SER H . 17378 1 900 . 1 1 91 91 SER HA H 1 4.655 0.020 . 1 . . . A 91 SER HA . 17378 1 901 . 1 1 91 91 SER HB2 H 1 3.753 0.020 . 1 . . . A 91 SER HB3 . 17378 1 902 . 1 1 91 91 SER HB3 H 1 3.753 0.020 . 1 . . . A 91 SER HB3 . 17378 1 903 . 1 1 91 91 SER C C 13 181.567 0.3 . 1 . . . A 91 SER C . 17378 1 904 . 1 1 91 91 SER CA C 13 57.117 0.3 . 1 . . . A 91 SER CA . 17378 1 905 . 1 1 91 91 SER CB C 13 64.210 0.3 . 1 . . . A 91 SER CB . 17378 1 906 . 1 1 91 91 SER N N 15 120.382 0.3 . 1 . . . A 91 SER N . 17378 1 907 . 1 1 92 92 ASN H H 1 8.579 0.020 . 1 . . . A 92 ASN H . 17378 1 908 . 1 1 92 92 ASN HA H 1 5.361 0.020 . 1 . . . A 92 ASN HA . 17378 1 909 . 1 1 92 92 ASN HB2 H 1 2.489 0.020 . 1 . . . A 92 ASN HB3 . 17378 1 910 . 1 1 92 92 ASN HB3 H 1 2.489 0.020 . 1 . . . A 92 ASN HB3 . 17378 1 911 . 1 1 92 92 ASN HD21 H 1 6.936 0.020 . 1 . . . A 92 ASN HD21 . 17378 1 912 . 1 1 92 92 ASN HD22 H 1 7.406 0.020 . 1 . . . A 92 ASN HD22 . 17378 1 913 . 1 1 92 92 ASN C C 13 182.065 0.3 . 1 . . . A 92 ASN C . 17378 1 914 . 1 1 92 92 ASN CA C 13 53.180 0.3 . 1 . . . A 92 ASN CA . 17378 1 915 . 1 1 92 92 ASN CB C 13 42.611 0.3 . 1 . . . A 92 ASN CB . 17378 1 916 . 1 1 92 92 ASN N N 15 122.689 0.3 . 1 . . . A 92 ASN N . 17378 1 917 . 1 1 93 93 TYR H H 1 9.583 0.020 . 1 . . . A 93 TYR H . 17378 1 918 . 1 1 93 93 TYR HA H 1 5.410 0.020 . 1 . . . A 93 TYR HA . 17378 1 919 . 1 1 93 93 TYR HB2 H 1 3.080 0.020 . 1 . . . A 93 TYR HB3 . 17378 1 920 . 1 1 93 93 TYR HB3 H 1 3.080 0.020 . 1 . . . A 93 TYR HB3 . 17378 1 921 . 1 1 93 93 TYR C C 13 181.157 0.3 . 1 . . . A 93 TYR C . 17378 1 922 . 1 1 93 93 TYR CA C 13 57.222 0.3 . 1 . . . A 93 TYR CA . 17378 1 923 . 1 1 93 93 TYR N N 15 122.028 0.3 . 1 . . . A 93 TYR N . 17378 1 924 . 1 1 94 94 ARG H H 1 8.892 0.020 . 1 . . . A 94 ARG H . 17378 1 925 . 1 1 94 94 ARG HA H 1 5.098 0.020 . 1 . . . A 94 ARG HA . 17378 1 926 . 1 1 94 94 ARG HB2 H 1 1.965 0.020 . 2 . . . A 94 ARG HB3 . 17378 1 927 . 1 1 94 94 ARG HB3 H 1 1.522 0.020 . 2 . . . A 94 ARG HB3 . 17378 1 928 . 1 1 94 94 ARG HG2 H 1 1.401 0.020 . 2 . . . A 94 ARG HG3 . 17378 1 929 . 1 1 94 94 ARG HG3 H 1 1.710 0.020 . 2 . . . A 94 ARG HG3 . 17378 1 930 . 1 1 94 94 ARG HD2 H 1 3.101 0.020 . 1 . . . A 94 ARG HD3 . 17378 1 931 . 1 1 94 94 ARG HD3 H 1 3.101 0.020 . 1 . . . A 94 ARG HD3 . 17378 1 932 . 1 1 94 94 ARG C C 13 180.712 0.3 . 1 . . . A 94 ARG C . 17378 1 933 . 1 1 94 94 ARG CA C 13 55.114 0.3 . 1 . . . A 94 ARG CA . 17378 1 934 . 1 1 94 94 ARG CB C 13 31.354 0.3 . 1 . . . A 94 ARG CB . 17378 1 935 . 1 1 94 94 ARG CG C 13 27.415 0.3 . 1 . . . A 94 ARG CG . 17378 1 936 . 1 1 94 94 ARG CD C 13 43.338 0.3 . 1 . . . A 94 ARG CD . 17378 1 937 . 1 1 94 94 ARG N N 15 124.484 0.3 . 1 . . . A 94 ARG N . 17378 1 938 . 1 1 95 95 VAL H H 1 9.226 0.020 . 1 . . . A 95 VAL H . 17378 1 939 . 1 1 95 95 VAL HA H 1 4.639 0.020 . 1 . . . A 95 VAL HA . 17378 1 940 . 1 1 95 95 VAL HB H 1 2.112 0.020 . 1 . . . A 95 VAL HB . 17378 1 941 . 1 1 95 95 VAL HG11 H 1 0.458 0.020 . 1 . . . A 95 VAL HG11 . 17378 1 942 . 1 1 95 95 VAL HG12 H 1 0.458 0.020 . 1 . . . A 95 VAL HG12 . 17378 1 943 . 1 1 95 95 VAL HG13 H 1 0.458 0.020 . 1 . . . A 95 VAL HG13 . 17378 1 944 . 1 1 95 95 VAL HG21 H 1 0.458 0.020 . 1 . . . A 95 VAL HG21 . 17378 1 945 . 1 1 95 95 VAL HG22 H 1 0.458 0.020 . 1 . . . A 95 VAL HG22 . 17378 1 946 . 1 1 95 95 VAL HG23 H 1 0.458 0.020 . 1 . . . A 95 VAL HG23 . 17378 1 947 . 1 1 95 95 VAL C C 13 179.910 0.3 . 1 . . . A 95 VAL C . 17378 1 948 . 1 1 95 95 VAL CA C 13 62.493 0.3 . 1 . . . A 95 VAL CA . 17378 1 949 . 1 1 95 95 VAL CB C 13 33.993 0.3 . 1 . . . A 95 VAL CB . 17378 1 950 . 1 1 95 95 VAL CG1 C 13 20.980 0.3 . 1 . . . A 95 VAL CG1 . 17378 1 951 . 1 1 95 95 VAL N N 15 128.773 0.3 . 1 . . . A 95 VAL N . 17378 1 952 . 1 1 96 96 ARG H H 1 8.792 0.020 . 1 . . . A 96 ARG H . 17378 1 953 . 1 1 96 96 ARG HA H 1 4.655 0.020 . 1 . . . A 96 ARG HA . 17378 1 954 . 1 1 96 96 ARG HB2 H 1 1.686 0.020 . 1 . . . A 96 ARG HB3 . 17378 1 955 . 1 1 96 96 ARG HB3 H 1 1.686 0.020 . 1 . . . A 96 ARG HB3 . 17378 1 956 . 1 1 96 96 ARG HG2 H 1 1.431 0.020 . 1 . . . A 96 ARG HG3 . 17378 1 957 . 1 1 96 96 ARG HG3 H 1 1.431 0.020 . 1 . . . A 96 ARG HG3 . 17378 1 958 . 1 1 96 96 ARG HD2 H 1 2.964 0.020 . 1 . . . A 96 ARG HD3 . 17378 1 959 . 1 1 96 96 ARG HD3 H 1 2.964 0.020 . 1 . . . A 96 ARG HD3 . 17378 1 960 . 1 1 96 96 ARG C C 13 181.086 0.3 . 1 . . . A 96 ARG C . 17378 1 961 . 1 1 96 96 ARG CA C 13 54.279 0.3 . 1 . . . A 96 ARG CA . 17378 1 962 . 1 1 96 96 ARG CB C 13 32.906 0.3 . 1 . . . A 96 ARG CB . 17378 1 963 . 1 1 96 96 ARG CG C 13 27.139 0.3 . 1 . . . A 96 ARG CG . 17378 1 964 . 1 1 96 96 ARG CD C 13 42.117 0.3 . 1 . . . A 96 ARG CD . 17378 1 965 . 1 1 96 96 ARG N N 15 128.436 0.3 . 1 . . . A 96 ARG N . 17378 1 966 . 1 1 97 97 VAL H H 1 9.372 0.020 . 1 . . . A 97 VAL H . 17378 1 967 . 1 1 97 97 VAL HA H 1 4.754 0.020 . 1 . . . A 97 VAL HA . 17378 1 968 . 1 1 97 97 VAL HB H 1 1.784 0.020 . 1 . . . A 97 VAL HB . 17378 1 969 . 1 1 97 97 VAL HG11 H 1 0.839 0.020 . 1 . . . A 97 VAL HG11 . 17378 1 970 . 1 1 97 97 VAL HG12 H 1 0.839 0.020 . 1 . . . A 97 VAL HG12 . 17378 1 971 . 1 1 97 97 VAL HG13 H 1 0.839 0.020 . 1 . . . A 97 VAL HG13 . 17378 1 972 . 1 1 97 97 VAL HG21 H 1 1.143 0.020 . 1 . . . A 97 VAL HG21 . 17378 1 973 . 1 1 97 97 VAL HG22 H 1 1.143 0.020 . 1 . . . A 97 VAL HG22 . 17378 1 974 . 1 1 97 97 VAL HG23 H 1 1.143 0.020 . 1 . . . A 97 VAL HG23 . 17378 1 975 . 1 1 97 97 VAL C C 13 179.629 0.3 . 1 . . . A 97 VAL C . 17378 1 976 . 1 1 97 97 VAL CA C 13 60.846 0.3 . 1 . . . A 97 VAL CA . 17378 1 977 . 1 1 97 97 VAL CB C 13 32.972 0.3 . 1 . . . A 97 VAL CB . 17378 1 978 . 1 1 97 97 VAL CG1 C 13 20.871 0.3 . 1 . . . A 97 VAL CG1 . 17378 1 979 . 1 1 97 97 VAL CG2 C 13 20.302 0.3 . 1 . . . A 97 VAL CG2 . 17378 1 980 . 1 1 97 97 VAL N N 15 122.021 0.3 . 1 . . . A 97 VAL N . 17378 1 981 . 1 1 98 98 TYR H H 1 8.515 0.020 . 1 . . . A 98 TYR H . 17378 1 982 . 1 1 98 98 TYR HA H 1 4.458 0.020 . 1 . . . A 98 TYR HA . 17378 1 983 . 1 1 98 98 TYR HB2 H 1 3.572 0.020 . 1 . . . A 98 TYR HB3 . 17378 1 984 . 1 1 98 98 TYR HB3 H 1 3.572 0.020 . 1 . . . A 98 TYR HB3 . 17378 1 985 . 1 1 98 98 TYR C C 13 181.555 0.3 . 1 . . . A 98 TYR C . 17378 1 986 . 1 1 98 98 TYR CA C 13 57.342 0.3 . 1 . . . A 98 TYR CA . 17378 1 987 . 1 1 98 98 TYR N N 15 120.266 0.3 . 1 . . . A 98 TYR N . 17378 1 988 . 1 1 99 99 GLN H H 1 8.522 0.020 . 1 . . . A 99 GLN H . 17378 1 989 . 1 1 99 99 GLN HA H 1 4.261 0.020 . 1 . . . A 99 GLN HA . 17378 1 990 . 1 1 99 99 GLN HB2 H 1 2.063 0.020 . 2 . . . A 99 GLN HB3 . 17378 1 991 . 1 1 99 99 GLN HB3 H 1 1.768 0.020 . 2 . . . A 99 GLN HB3 . 17378 1 992 . 1 1 99 99 GLN HG2 H 1 2.312 0.020 . 1 . . . A 99 GLN HG3 . 17378 1 993 . 1 1 99 99 GLN HG3 H 1 2.312 0.020 . 1 . . . A 99 GLN HG3 . 17378 1 994 . 1 1 99 99 GLN HE21 H 1 7.315 0.020 . 1 . . . A 99 GLN HE21 . 17378 1 995 . 1 1 99 99 GLN HE22 H 1 6.845 0.020 . 1 . . . A 99 GLN HE22 . 17378 1 996 . 1 1 99 99 GLN C C 13 180.138 0.3 . 1 . . . A 99 GLN C . 17378 1 997 . 1 1 99 99 GLN CA C 13 55.758 0.3 . 1 . . . A 99 GLN CA . 17378 1 998 . 1 1 99 99 GLN CB C 13 29.647 0.3 . 1 . . . A 99 GLN CB . 17378 1 999 . 1 1 99 99 GLN N N 15 122.414 0.3 . 1 . . . A 99 GLN N . 17378 1 1000 . 1 1 100 100 ILE H H 1 8.169 0.020 . 1 . . . A 100 ILE H . 17378 1 1001 . 1 1 100 100 ILE HA H 1 4.270 0.020 . 1 . . . A 100 ILE HA . 17378 1 1002 . 1 1 100 100 ILE HB H 1 1.720 0.020 . 1 . . . A 100 ILE HB . 17378 1 1003 . 1 1 100 100 ILE HG12 H 1 1.386 0.020 . 2 . . . A 100 ILE HG13 . 17378 1 1004 . 1 1 100 100 ILE HG13 H 1 0.832 0.020 . 2 . . . A 100 ILE HG13 . 17378 1 1005 . 1 1 100 100 ILE HD11 H 1 0.801 0.020 . 1 . . . A 100 ILE HD11 . 17378 1 1006 . 1 1 100 100 ILE HD12 H 1 0.801 0.020 . 1 . . . A 100 ILE HD12 . 17378 1 1007 . 1 1 100 100 ILE HD13 H 1 0.801 0.020 . 1 . . . A 100 ILE HD13 . 17378 1 1008 . 1 1 100 100 ILE C C 13 181.174 0.3 . 1 . . . A 100 ILE C . 17378 1 1009 . 1 1 100 100 ILE CA C 13 59.259 0.3 . 1 . . . A 100 ILE CA . 17378 1 1010 . 1 1 100 100 ILE CB C 13 38.416 0.3 . 1 . . . A 100 ILE CB . 17378 1 1011 . 1 1 100 100 ILE CG1 C 13 27.295 0.3 . 1 . . . A 100 ILE CG1 . 17378 1 1012 . 1 1 100 100 ILE CG2 C 13 17.534 0.3 . 1 . . . A 100 ILE CG2 . 17378 1 1013 . 1 1 100 100 ILE CD1 C 13 13.040 0.3 . 1 . . . A 100 ILE CD1 . 17378 1 1014 . 1 1 100 100 ILE N N 15 122.711 0.3 . 1 . . . A 100 ILE N . 17378 1 1015 . 1 1 101 101 PRO HA H 1 4.240 0.020 . 1 . . . A 101 PRO HA . 17378 1 1016 . 1 1 101 101 PRO HB2 H 1 2.151 0.020 . 2 . . . A 101 PRO HB3 . 17378 1 1017 . 1 1 101 101 PRO HB3 H 1 1.798 0.020 . 2 . . . A 101 PRO HB3 . 17378 1 1018 . 1 1 101 101 PRO C C 13 178.339 0.3 . 1 . . . A 101 PRO C . 17378 1 1019 . 1 1 101 101 PRO CA C 13 63.620 0.3 . 1 . . . A 101 PRO CA . 17378 1 1020 . 1 1 101 101 PRO CB C 13 32.282 0.3 . 1 . . . A 101 PRO CB . 17378 1 1021 . 1 1 102 102 GLY H H 1 8.370 0.020 . 1 . . . A 102 GLY H . 17378 1 1022 . 1 1 102 102 GLY HA2 H 1 3.786 0.020 . 1 . . . A 102 GLY HA2 . 17378 1 1023 . 1 1 102 102 GLY HA3 H 1 3.786 0.020 . 1 . . . A 102 GLY HA3 . 17378 1 1024 . 1 1 102 102 GLY C C 13 182.083 0.3 . 1 . . . A 102 GLY C . 17378 1 1025 . 1 1 102 102 GLY CA C 13 45.033 0.3 . 1 . . . A 102 GLY CA . 17378 1 1026 . 1 1 102 102 GLY N N 15 109.441 0.3 . 1 . . . A 102 GLY N . 17378 1 1027 . 1 1 103 103 LYS H H 1 7.948 0.020 . 1 . . . A 103 LYS H . 17378 1 1028 . 1 1 103 103 LYS HA H 1 4.468 0.020 . 1 . . . A 103 LYS HA . 17378 1 1029 . 1 1 103 103 LYS HB2 H 1 1.598 0.020 . 1 . . . A 103 LYS HB3 . 17378 1 1030 . 1 1 103 103 LYS HB3 H 1 1.598 0.020 . 1 . . . A 103 LYS HB3 . 17378 1 1031 . 1 1 103 103 LYS C C 13 180.854 0.3 . 1 . . . A 103 LYS C . 17378 1 1032 . 1 1 103 103 LYS CA C 13 54.326 0.3 . 1 . . . A 103 LYS CA . 17378 1 1033 . 1 1 103 103 LYS CB C 13 32.984 0.3 . 1 . . . A 103 LYS CB . 17378 1 1034 . 1 1 103 103 LYS N N 15 122.292 0.3 . 1 . . . A 103 LYS N . 17378 1 1035 . 1 1 104 104 PRO HA H 1 4.294 0.020 . 1 . . . A 104 PRO HA . 17378 1 1036 . 1 1 104 104 PRO HB2 H 1 2.129 0.020 . 2 . . . A 104 PRO HB3 . 17378 1 1037 . 1 1 104 104 PRO HB3 H 1 1.833 0.020 . 2 . . . A 104 PRO HB3 . 17378 1 1038 . 1 1 104 104 PRO C C 13 179.595 0.3 . 1 . . . A 104 PRO C . 17378 1 1039 . 1 1 104 104 PRO CA C 13 63.629 0.3 . 1 . . . A 104 PRO CA . 17378 1 1040 . 1 1 104 104 PRO CB C 13 31.898 0.3 . 1 . . . A 104 PRO CB . 17378 1 1041 . 1 1 105 105 GLU H H 1 7.937 0.020 . 1 . . . A 105 GLU H . 17378 1 1042 . 1 1 105 105 GLU HA H 1 3.967 0.020 . 1 . . . A 105 GLU HA . 17378 1 1043 . 1 1 105 105 GLU HB2 H 1 1.762 0.020 . 1 . . . A 105 GLU HB3 . 17378 1 1044 . 1 1 105 105 GLU HB3 H 1 1.762 0.020 . 1 . . . A 105 GLU HB3 . 17378 1 1045 . 1 1 105 105 GLU HG2 H 1 2.190 0.020 . 1 . . . A 105 GLU HG3 . 17378 1 1046 . 1 1 105 105 GLU HG3 H 1 2.190 0.020 . 1 . . . A 105 GLU HG3 . 17378 1 1047 . 1 1 105 105 GLU C C 13 174.460 0.3 . 1 . . . A 105 GLU C . 17378 1 1048 . 1 1 105 105 GLU CA C 13 58.319 0.3 . 1 . . . A 105 GLU CA . 17378 1 1049 . 1 1 105 105 GLU CB C 13 31.459 0.3 . 1 . . . A 105 GLU CB . 17378 1 1050 . 1 1 105 105 GLU N N 15 126.247 0.3 . 1 . . . A 105 GLU N . 17378 1 1051 . 2 2 2 2 GLU H H 1 8.658 0.020 . 1 . . . A 146 GLU H . 17378 1 1052 . 2 2 2 2 GLU HA H 1 4.124 0.020 . 1 . . . A 146 GLU HA . 17378 1 1053 . 2 2 2 2 GLU HB2 H 1 1.759 0.020 . 2 . . . A 146 GLU HB2 . 17378 1 1054 . 2 2 2 2 GLU HB3 H 1 1.695 0.020 . 2 . . . A 146 GLU HB3 . 17378 1 1055 . 2 2 2 2 GLU HG2 H 1 1.960 0.020 . 2 . . . A 146 GLU HG2 . 17378 1 1056 . 2 2 2 2 GLU HG3 H 1 2.025 0.020 . 2 . . . A 146 GLU HG3 . 17378 1 1057 . 2 2 3 3 PHE H H 1 8.243 0.020 . 1 . . . A 147 PHE H . 17378 1 1058 . 2 2 3 3 PHE HA H 1 4.451 0.020 . 1 . . . A 147 PHE HA . 17378 1 1059 . 2 2 3 3 PHE HB2 H 1 2.968 0.020 . 2 . . . A 147 PHE HB2 . 17378 1 1060 . 2 2 3 3 PHE HB3 H 1 2.896 0.020 . 2 . . . A 147 PHE HB3 . 17378 1 1061 . 2 2 3 3 PHE HD1 H 1 7.201 0.020 . 3 . . . A 147 PHE HD1 . 17378 1 1062 . 2 2 3 3 PHE HD2 H 1 7.189 0.020 . 3 . . . A 147 PHE HD2 . 17378 1 1063 . 2 2 3 3 PHE HE1 H 1 7.117 0.020 . 3 . . . A 147 PHE HE1 . 17378 1 1064 . 2 2 3 3 PHE HE2 H 1 7.099 0.020 . 3 . . . A 147 PHE HE2 . 17378 1 1065 . 2 2 3 3 PHE HZ H 1 7.151 0.020 . 1 . . . A 147 PHE HZ . 17378 1 1066 . 2 2 4 4 CEL H H 1 8.008 0.020 . 1 . . . A 148 CEL H . 17378 1 1067 . 2 2 4 4 CEL HA H 1 4.114 0.020 . 1 . . . A 148 CEL HA . 17378 1 1068 . 2 2 4 4 CEL HB2 H 1 1.618 0.020 . 1 . . . A 148 CEL HB2 . 17378 1 1069 . 2 2 4 4 CEL HD2 H 1 1.531 0.020 . 1 . . . A 148 CEL HD2 . 17378 1 1070 . 2 2 4 4 CEL HD3 H 1 1.531 0.020 . 1 . . . A 148 CEL HD3 . 17378 1 1071 . 2 2 4 4 CEL HE1 H 1 3.977 0.020 . 1 . . . A 148 CEL HE1 . 17378 1 1072 . 2 2 4 4 CEL HE2 H 1 2.856 0.020 . 1 . . . A 148 CEL HE2 . 17378 1 1073 . 2 2 4 4 CEL HE3 H 1 2.856 0.020 . 1 . . . A 148 CEL HE3 . 17378 1 1074 . 2 2 4 4 CEL HG2 H 1 1.217 0.020 . 1 . . . A 148 CEL HG2 . 17378 1 1075 . 2 2 4 4 CEL HG3 H 1 1.217 0.020 . 1 . . . A 148 CEL HG3 . 17378 1 1076 . 2 2 4 4 CEL HZ11 H 1 1.732 0.020 . 1 . . . A 148 CEL HZ11 . 17378 1 1077 . 2 2 4 4 CEL HZ12 H 1 1.732 0.020 . 1 . . . A 148 CEL HZ12 . 17378 1 1078 . 2 2 4 4 CEL HZ13 H 1 1.732 0.020 . 1 . . . A 148 CEL HZ13 . 17378 1 1079 . 2 2 5 5 ALA H H 1 8.204 0.020 . 1 . . . A 149 ALA H . 17378 1 1080 . 2 2 5 5 ALA HA H 1 4.098 0.020 . 1 . . . A 149 ALA HA . 17378 1 1081 . 2 2 5 5 ALA HB1 H 1 1.237 0.020 . 1 . . . A 149 ALA HB . 17378 1 1082 . 2 2 5 5 ALA HB2 H 1 1.237 0.020 . 1 . . . A 149 ALA HB . 17378 1 1083 . 2 2 5 5 ALA HB3 H 1 1.237 0.020 . 1 . . . A 149 ALA HB . 17378 1 1084 . 2 2 6 6 ASP H H 1 8.256 0.020 . 1 . . . A 150 ASP H . 17378 1 1085 . 2 2 6 6 ASP HA H 1 4.435 0.020 . 1 . . . A 150 ASP HA . 17378 1 1086 . 2 2 6 6 ASP HB2 H 1 2.619 0.020 . 2 . . . A 150 ASP HB2 . 17378 1 1087 . 2 2 6 6 ASP HB3 H 1 2.576 0.020 . 2 . . . A 150 ASP HB3 . 17378 1 1088 . 2 2 7 7 GLU H H 1 7.714 0.020 . 1 . . . A 151 GLU H . 17378 1 1089 . 2 2 7 7 GLU HA H 1 4.039 0.020 . 1 . . . A 151 GLU HA . 17378 1 1090 . 2 2 7 7 GLU HB2 H 1 1.930 0.020 . 2 . . . A 151 GLU HB2 . 17378 1 1091 . 2 2 7 7 GLU HB3 H 1 1.758 0.020 . 2 . . . A 151 GLU HB3 . 17378 1 1092 . 2 2 7 7 GLU HG2 H 1 2.154 0.020 . 2 . . . A 151 GLU HG2 . 17378 1 1093 . 2 2 7 7 GLU HG3 H 1 2.185 0.020 . 2 . . . A 151 GLU HG3 . 17378 1 stop_ save_