data_19953 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19953 _Entry.Title ; Receptor for Advanced Glycation End Products (RAGE) Specifically Recognizes Methylglyoxal Derived AGEs. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-05 _Entry.Accession_date 2014-05-05 _Entry.Last_release_date 2014-06-23 _Entry.Original_release_date 2014-06-23 _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 SOLUTION _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 Alexander Shekhtman . . . 19953 2 Jing Xue . . . 19953 3 Rasmi Ray . . . 19953 4 David Singer . . . 19953 5 David Bohme . . . 19953 6 David Burz . S. . 19953 7 Vivek Rai . . . 19953 8 Ralf Hoffman . . . 19953 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' . 19953 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN/LIGAND . 19953 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19953 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 623 19953 '13C chemical shifts' 345 19953 '15N chemical shifts' 92 19953 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 . . 2014-06-23 2014-05-05 original author . 19953 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MOV 'BMRB Entry Tracking System' 19953 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19953 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24824951 _Citation.Full_citation . _Citation.Title 'The Receptor for Advanced Glycation End Products (RAGE) Specifically Recognizes Methylglyoxal-Derived AGEs' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 53 _Citation.Journal_issue 20 _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 3327 _Citation.Page_last 3335 _Citation.Year 2014 _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 . . . 19953 1 2 Rasmi Ray . . . 19953 1 3 David Singer . . . 19953 1 4 David Bohme . S. . 19953 1 5 David Burz . S. . 19953 1 6 Vivek Rai . . . 19953 1 7 Ralf Hoffman . . . 19953 1 8 Alexander Shekhtman . . . 19953 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19953 _Assembly.ID 1 _Assembly.Name 'V domain of RAGE in complex with IOR' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . . . 19953 1 2 IOR 2 $entity_IOR B . yes native no no . . . 19953 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_V_domain _Entity.Sf_category entity _Entity.Sf_framecode V_domain _Entity.Entry_ID 19953 _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 1-3 represent a non-native affinity tag.' _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 . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'V domain of the Receptor for Advanced Glycation End products (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 yes REF NP_001127 . "advanced glycosylation end product-specific receptor isoform 1 precursor [Homo sapiens]" . . . . . . . . . . . . . . 19953 1 2 no BMRB 17378 . V_domain . . . . . 100.00 105 100.00 100.00 5.39e-69 . . . . 19953 1 3 no BMRB 19739 . entity_1 . . . . . 94.29 101 100.00 100.00 6.88e-65 . . . . 19953 1 4 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 . . . . 19953 1 5 no PDB 2L7U . "Structure Of Cel-pep-rage V Domain Complex" . . . . . 100.00 105 100.00 100.00 5.39e-69 . . . . 19953 1 6 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 . . . . 19953 1 7 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 . . . . 19953 1 8 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 . . . . 19953 1 9 no PDB 3CJJ . "Crystal Structure Of Human Rage Ligand-Binding Domain" . . . . . 98.10 219 100.00 100.00 1.20e-66 . . . . 19953 1 10 no PDB 3O3U . "Crystal Structure Of Human Receptor For Advanced Glycation Endproducts (Rage)" . . . . . 100.00 581 99.05 99.05 7.04e-65 . . . . 19953 1 11 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 . . . . 19953 1 12 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 . . . . 19953 1 13 no PDB 4OF5 . "Refinement Of Rage-dna Complex In 3s59 Without Dna" . . . . . 99.05 223 99.04 99.04 8.34e-67 . . . . 19953 1 14 no PDB 4OFV . "Refinement Of Rage-dna Complex In 3s58 Without Dna" . . . . . 99.05 223 99.04 99.04 8.34e-67 . . . . 19953 1 15 no PDB 4OI7 . "Rage Recognizes Nucleic Acids And Promotes Inflammatory Responses To Dna" . . . . . 99.05 223 99.04 99.04 8.34e-67 . . . . 19953 1 16 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 . . . . 19953 1 17 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 . . . . 19953 1 18 no DBJ BAA05958 . "receptor of advanced glycosylation end products of proteins [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 19953 1 19 no DBJ BAA89369 . "advanced glycation endproducts receptor [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 19953 1 20 no DBJ BAC65465 . "soluble form of receptor for advanced glycation endproducts [Homo sapiens]" . . . . . 98.10 347 100.00 100.00 1.81e-65 . . . . 19953 1 21 no DBJ BAG35995 . "unnamed protein product [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 19953 1 22 no DBJ BAG60385 . "unnamed protein product [Homo sapiens]" . . . . . 98.10 435 100.00 100.00 8.30e-65 . . . . 19953 1 23 no GB AAA03574 . "receptor for advanced glycosylation end products, partial [Homo sapiens]" . . . . . 98.10 404 99.03 100.00 3.99e-64 . . . . 19953 1 24 no GB AAB47491 . "receptor for advanced glycosylation end products [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 19953 1 25 no GB AAH20669 . "Advanced glycosylation end product-specific receptor [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 19953 1 26 no GB AAX07272 . "receptor for advanced glycosylation end-products [Homo sapiens]" . . . . . 98.10 404 100.00 100.00 7.41e-65 . . . . 19953 1 27 no GB AAX07273 . "receptor for advanced glycation end-products splice variant 1 [Homo sapiens]" . . . . . 98.10 347 100.00 100.00 1.81e-65 . . . . 19953 1 28 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 . . . . 19953 1 29 no REF NP_001192046 . "advanced glycosylation end product-specific receptor precursor [Macaca mulatta]" . . . . . 98.10 403 98.06 99.03 1.05e-61 . . . . 19953 1 30 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 . . . . 19953 1 31 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 . . . . 19953 1 32 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 . . . . 19953 1 33 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 . . . . 19953 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 19953 1 2 2 SER . 19953 1 3 3 ALA . 19953 1 4 4 GLN . 19953 1 5 5 ASN . 19953 1 6 6 ILE . 19953 1 7 7 THR . 19953 1 8 8 ALA . 19953 1 9 9 ARG . 19953 1 10 10 ILE . 19953 1 11 11 GLY . 19953 1 12 12 GLU . 19953 1 13 13 PRO . 19953 1 14 14 LEU . 19953 1 15 15 VAL . 19953 1 16 16 LEU . 19953 1 17 17 LYS . 19953 1 18 18 CYS . 19953 1 19 19 LYS . 19953 1 20 20 GLY . 19953 1 21 21 ALA . 19953 1 22 22 PRO . 19953 1 23 23 LYS . 19953 1 24 24 LYS . 19953 1 25 25 PRO . 19953 1 26 26 PRO . 19953 1 27 27 GLN . 19953 1 28 28 ARG . 19953 1 29 29 LEU . 19953 1 30 30 GLU . 19953 1 31 31 TRP . 19953 1 32 32 LYS . 19953 1 33 33 LEU . 19953 1 34 34 ASN . 19953 1 35 35 THR . 19953 1 36 36 GLY . 19953 1 37 37 ARG . 19953 1 38 38 THR . 19953 1 39 39 GLU . 19953 1 40 40 ALA . 19953 1 41 41 TRP . 19953 1 42 42 LYS . 19953 1 43 43 VAL . 19953 1 44 44 LEU . 19953 1 45 45 SER . 19953 1 46 46 PRO . 19953 1 47 47 GLN . 19953 1 48 48 GLY . 19953 1 49 49 GLY . 19953 1 50 50 GLY . 19953 1 51 51 PRO . 19953 1 52 52 TRP . 19953 1 53 53 ASP . 19953 1 54 54 SER . 19953 1 55 55 VAL . 19953 1 56 56 ALA . 19953 1 57 57 ARG . 19953 1 58 58 VAL . 19953 1 59 59 LEU . 19953 1 60 60 PRO . 19953 1 61 61 ASN . 19953 1 62 62 GLY . 19953 1 63 63 SER . 19953 1 64 64 LEU . 19953 1 65 65 PHE . 19953 1 66 66 LEU . 19953 1 67 67 PRO . 19953 1 68 68 ALA . 19953 1 69 69 VAL . 19953 1 70 70 GLY . 19953 1 71 71 ILE . 19953 1 72 72 GLN . 19953 1 73 73 ASP . 19953 1 74 74 GLU . 19953 1 75 75 GLY . 19953 1 76 76 ILE . 19953 1 77 77 PHE . 19953 1 78 78 ARG . 19953 1 79 79 CYS . 19953 1 80 80 GLN . 19953 1 81 81 ALA . 19953 1 82 82 MET . 19953 1 83 83 ASN . 19953 1 84 84 ARG . 19953 1 85 85 ASN . 19953 1 86 86 GLY . 19953 1 87 87 LYS . 19953 1 88 88 GLU . 19953 1 89 89 THR . 19953 1 90 90 LYS . 19953 1 91 91 SER . 19953 1 92 92 ASN . 19953 1 93 93 TYR . 19953 1 94 94 ARG . 19953 1 95 95 VAL . 19953 1 96 96 ARG . 19953 1 97 97 VAL . 19953 1 98 98 TYR . 19953 1 99 99 GLN . 19953 1 100 100 ILE . 19953 1 101 101 PRO . 19953 1 102 102 GLY . 19953 1 103 103 LYS . 19953 1 104 104 PRO . 19953 1 105 105 GLU . 19953 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 19953 1 . SER 2 2 19953 1 . ALA 3 3 19953 1 . GLN 4 4 19953 1 . ASN 5 5 19953 1 . ILE 6 6 19953 1 . THR 7 7 19953 1 . ALA 8 8 19953 1 . ARG 9 9 19953 1 . ILE 10 10 19953 1 . GLY 11 11 19953 1 . GLU 12 12 19953 1 . PRO 13 13 19953 1 . LEU 14 14 19953 1 . VAL 15 15 19953 1 . LEU 16 16 19953 1 . LYS 17 17 19953 1 . CYS 18 18 19953 1 . LYS 19 19 19953 1 . GLY 20 20 19953 1 . ALA 21 21 19953 1 . PRO 22 22 19953 1 . LYS 23 23 19953 1 . LYS 24 24 19953 1 . PRO 25 25 19953 1 . PRO 26 26 19953 1 . GLN 27 27 19953 1 . ARG 28 28 19953 1 . LEU 29 29 19953 1 . GLU 30 30 19953 1 . TRP 31 31 19953 1 . LYS 32 32 19953 1 . LEU 33 33 19953 1 . ASN 34 34 19953 1 . THR 35 35 19953 1 . GLY 36 36 19953 1 . ARG 37 37 19953 1 . THR 38 38 19953 1 . GLU 39 39 19953 1 . ALA 40 40 19953 1 . TRP 41 41 19953 1 . LYS 42 42 19953 1 . VAL 43 43 19953 1 . LEU 44 44 19953 1 . SER 45 45 19953 1 . PRO 46 46 19953 1 . GLN 47 47 19953 1 . GLY 48 48 19953 1 . GLY 49 49 19953 1 . GLY 50 50 19953 1 . PRO 51 51 19953 1 . TRP 52 52 19953 1 . ASP 53 53 19953 1 . SER 54 54 19953 1 . VAL 55 55 19953 1 . ALA 56 56 19953 1 . ARG 57 57 19953 1 . VAL 58 58 19953 1 . LEU 59 59 19953 1 . PRO 60 60 19953 1 . ASN 61 61 19953 1 . GLY 62 62 19953 1 . SER 63 63 19953 1 . LEU 64 64 19953 1 . PHE 65 65 19953 1 . LEU 66 66 19953 1 . PRO 67 67 19953 1 . ALA 68 68 19953 1 . VAL 69 69 19953 1 . GLY 70 70 19953 1 . ILE 71 71 19953 1 . GLN 72 72 19953 1 . ASP 73 73 19953 1 . GLU 74 74 19953 1 . GLY 75 75 19953 1 . ILE 76 76 19953 1 . PHE 77 77 19953 1 . ARG 78 78 19953 1 . CYS 79 79 19953 1 . GLN 80 80 19953 1 . ALA 81 81 19953 1 . MET 82 82 19953 1 . ASN 83 83 19953 1 . ARG 84 84 19953 1 . ASN 85 85 19953 1 . GLY 86 86 19953 1 . LYS 87 87 19953 1 . GLU 88 88 19953 1 . THR 89 89 19953 1 . LYS 90 90 19953 1 . SER 91 91 19953 1 . ASN 92 92 19953 1 . TYR 93 93 19953 1 . ARG 94 94 19953 1 . VAL 95 95 19953 1 . ARG 96 96 19953 1 . VAL 97 97 19953 1 . TYR 98 98 19953 1 . GLN 99 99 19953 1 . ILE 100 100 19953 1 . PRO 101 101 19953 1 . GLY 102 102 19953 1 . LYS 103 103 19953 1 . PRO 104 104 19953 1 . GLU 105 105 19953 1 stop_ save_ save_entity_IOR _Entity.Sf_category entity _Entity.Sf_framecode entity_IOR _Entity.Entry_ID 19953 _Entity.ID 2 _Entity.BMRB_code IOR _Entity.Name N~5~-[(2S,4S,5R)-4-hydroxy-5-methylimidazolidin-2-yl]-L-ornithine _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 232.280 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID N~5~-[(2S,4S,5R)-4-hydroxy-5-methylimidazolidin-2-yl]-L-ornithine BMRB 19953 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N~5~-[(2S,4S,5R)-4-hydroxy-5-methylimidazolidin-2-yl]-L-ornithine BMRB 19953 2 IOR 'Three letter code' 19953 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 IOR $chem_comp_IOR 19953 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19953 _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 . . . . . . . . . . . . . . . . . . . . . 19953 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 19953 _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-V . . . . . . 19953 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IOR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IOR _Chem_comp.Entry_ID 19953 _Chem_comp.ID IOR _Chem_comp.Provenance PDB _Chem_comp.Name N~5~-[(2S,4S,5R)-4-hydroxy-5-methylimidazolidin-2-yl]-L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code IOR _Chem_comp.PDB_code IOR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-28 _Chem_comp.Modified_date 2014-05-28 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IOR _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H20N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-7,9,11-14H,2-4,10H2,1H3,(H,15,16)/t5-,6+,7+,9+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H20 N4 O3' _Chem_comp.Formula_weight 232.280 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MOV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1C(NC(N1)NCCCC(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.7.6 19953 IOR C[C@@H]1[C@@H](NC(N1)NCCC[C@@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19953 IOR C[C@H]1N[C@H](NCCC[C@H](N)C(O)=O)N[C@H]1O SMILES_CANONICAL CACTVS 3.385 19953 IOR C[CH]1N[CH](NCCC[CH](N)C(O)=O)N[CH]1O SMILES CACTVS 3.385 19953 IOR GBPNBKBENUQELO-XKBZYTNZSA-N InChIKey InChI 1.03 19953 IOR InChI=1S/C9H20N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-7,9,11-14H,2-4,10H2,1H3,(H,15,16)/t5-,6+,7+,9+/m1/s1 InChI InChI 1.03 19953 IOR O=C(O)C(N)CCCNC1NC(C(O)N1)C SMILES ACDLabs 12.01 19953 IOR 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-azanyl-5-[[(4R,5S)-4-methyl-5-oxidanyl-imidazolidin-2-yl]amino]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19953 IOR N~5~-[(2S,4S,5R)-4-hydroxy-5-methylimidazolidin-2-yl]-L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 19953 IOR 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 . N . . N 0 . . . 1 no no . . . . 10.747 . -2.311 . -5.551 . -3.942 1.220 1.259 1 . 19953 IOR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.711 . -3.342 . -5.655 . -3.877 0.563 -0.053 2 . 19953 IOR C C C C . C . . N 0 . . . 1 no no . . . . 9.965 . -4.463 . -4.688 . -5.044 -0.378 -0.203 3 . 19953 IOR O O O O . O . . N 0 . . . 1 no no . . . . 9.367 . -4.473 . -3.607 . -5.633 -0.771 0.777 4 . 19953 IOR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 9.791 . -4.022 . -7.086 . -2.569 -0.224 -0.165 5 . 19953 IOR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 11.210 . -4.510 . -7.292 . -1.386 0.746 -0.138 6 . 19953 IOR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.027 . -3.768 . -8.230 . -0.079 -0.041 -0.250 7 . 19953 IOR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 11.330 . -3.934 . -9.470 . 1.057 0.891 -0.224 8 . 19953 IOR C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 10.678 . -2.888 . -9.992 . 2.332 0.169 -0.329 9 . 19953 IOR N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 10.678 . -1.660 . -9.385 . 2.671 -0.470 0.968 10 . 19953 IOR N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 9.917 . -2.862 . -11.176 . 3.436 1.116 -0.600 11 . 19953 IOR C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 9.678 . -0.930 . -10.050 . 4.145 -0.648 0.880 12 . 19953 IOR O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 9.696 . 0.480 . -9.954 . 4.466 -1.818 0.125 13 . 19953 IOR C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 9.567 . -1.509 . -11.436 . 4.617 0.623 0.140 14 . 19953 IOR C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 10.652 . -0.894 . -12.331 . 5.745 0.279 -0.834 15 . 19953 IOR H H H H . H . . N 0 . . . 1 no no . . . . 10.700 . -1.880 . -4.650 . -4.766 1.798 1.333 16 . 19953 IOR H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 11.647 . -2.729 . -5.673 . -3.908 0.542 2.005 17 . 19953 IOR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.708 . -2.917 . -5.504 . -3.915 1.317 -0.839 18 . 19953 IOR HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 9.532 . -3.288 . -7.863 . -2.490 -0.917 0.673 19 . 19953 IOR HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 9.093 . -4.871 . -7.136 . -2.560 -0.782 -1.101 20 . 19953 IOR HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 11.156 . -5.549 . -7.648 . -1.466 1.439 -0.976 21 . 19953 IOR HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 11.716 . -4.482 . -6.316 . -1.396 1.305 0.798 22 . 19953 IOR HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 13.042 . -4.188 . -8.288 . 0.001 -0.734 0.588 23 . 19953 IOR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 12.085 . -2.706 . -7.949 . -0.070 -0.599 -1.186 24 . 19953 IOR HE HE HE HE . H . . N 0 . . . 1 no no . . . . 10.657 . -4.661 . -9.333 . 1.034 1.466 0.605 25 . 19953 IOR H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 11.577 . -2.609 . -10.561 . 2.276 -0.582 -1.117 26 . 19953 IOR H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 11.567 . -1.215 . -9.490 . 2.204 -1.359 1.066 27 . 19953 IOR H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 9.090 . -3.412 . -11.061 . 3.191 2.050 -0.308 28 . 19953 IOR H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 8.739 . -1.232 . -9.563 . 4.586 -0.701 1.875 29 . 19953 IOR H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 9.768 . 0.735 . -9.042 . 4.131 -2.639 0.511 30 . 19953 IOR H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.561 . -1.384 . -11.864 . 4.952 1.372 0.857 31 . 19953 IOR H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . 10.400 . 0.155 . -12.545 . 6.041 1.175 -1.378 32 . 19953 IOR H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 11.622 . -0.940 . -11.815 . 6.600 -0.108 -0.278 33 . 19953 IOR H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 10.711 . -1.456 . -13.274 . 5.399 -0.477 -1.539 34 . 19953 IOR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -5.430 -0.781 -1.424 35 . 19953 IOR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -6.183 -1.385 -1.469 36 . 19953 IOR 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 C6 C3 no N 1 . 19953 IOR 2 . SING C3 N2 no N 2 . 19953 IOR 3 . SING C3 C4 no N 3 . 19953 IOR 4 . SING N2 C1 no N 4 . 19953 IOR 5 . SING C4 O4 no N 5 . 19953 IOR 6 . SING C4 N5 no N 6 . 19953 IOR 7 . SING C1 NE no N 7 . 19953 IOR 8 . SING C1 N5 no N 8 . 19953 IOR 9 . SING NE CD no N 9 . 19953 IOR 10 . SING CD CG no N 10 . 19953 IOR 11 . SING CG CB no N 11 . 19953 IOR 12 . SING CB CA no N 12 . 19953 IOR 13 . SING CA N no N 13 . 19953 IOR 14 . SING CA C no N 14 . 19953 IOR 15 . DOUB C O no N 15 . 19953 IOR 16 . SING N H no N 16 . 19953 IOR 17 . SING N H2 no N 17 . 19953 IOR 18 . SING CA HA no N 18 . 19953 IOR 19 . SING CB HB3 no N 19 . 19953 IOR 20 . SING CB HB2 no N 20 . 19953 IOR 21 . SING CG HG2 no N 21 . 19953 IOR 22 . SING CG HG3 no N 22 . 19953 IOR 23 . SING CD HD3 no N 23 . 19953 IOR 24 . SING CD HD2 no N 24 . 19953 IOR 25 . SING NE HE no N 25 . 19953 IOR 26 . SING C1 H10 no N 26 . 19953 IOR 27 . SING N5 H11 no N 27 . 19953 IOR 28 . SING N2 H5 no N 28 . 19953 IOR 29 . SING C4 H19 no N 29 . 19953 IOR 30 . SING O4 H20 no N 30 . 19953 IOR 31 . SING C3 H3 no N 31 . 19953 IOR 32 . SING C6 H63 no N 32 . 19953 IOR 33 . SING C6 H61 no N 33 . 19953 IOR 34 . SING C6 H62 no N 34 . 19953 IOR 35 . SING C OXT no N 35 . 19953 IOR 36 . SING OXT HXT no N 36 . 19953 IOR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19953 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'V-domain-IOR complex' _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-13C; U-15N]' . . 1 $V_domain . . 0.1 . . mM . . . . 19953 1 2 IOR '[U-13C; U-15N]' . . 2 $entity_IOR . . 0.1 . . mM . . . . 19953 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19953 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19953 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19953 _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 temperature 298 . K 19953 1 pH 6.5 . pH 19953 1 pressure 1 . atm 19953 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19953 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19953 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19953 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19953 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19953 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19953 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 19953 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19953 _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 . . . 19953 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 19953 _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 . . . . . . . . . . . . . . . . 19953 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 1 8 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19953 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 19953 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 19953 1 C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 19953 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 19953 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 19953 _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' . . . 19953 1 2 '2D 1H-1H TOCSY' . . . 19953 1 4 '3D HN(CO)CA' . . . 19953 1 5 '3D CBCA(CO)NH' . . . 19953 1 6 '3D HNCO' . . . 19953 1 7 '3D 1H-13C NOESY aromatic' . . . 19953 1 8 '3D HCACO' . . . 19953 1 9 '3D 1H-15N NOESY' . . . 19953 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 . 19953 1 2 . 1 1 1 1 GLY HA3 H 1 4.167 0.020 . 1 . . . A 1 GLY HA3 . 19953 1 3 . 1 1 1 1 GLY H H 1 8.574 0.020 . 1 . . . A 1 GLY H1 . 19953 1 4 . 1 1 1 1 GLY C C 13 182.218 0.3 . 1 . . . A 1 GLY C . 19953 1 5 . 1 1 1 1 GLY CA C 13 45.278 0.3 . 1 . . . A 1 GLY CA . 19953 1 6 . 1 1 1 1 GLY N N 15 109.581 0.3 . 1 . . . A 1 GLY N . 19953 1 7 . 1 1 2 2 SER H H 1 7.718 0.020 . 1 . . . A 2 SER H . 19953 1 8 . 1 1 2 2 SER CA C 13 56.058 0.3 . 1 . . . A 2 SER CA . 19953 1 9 . 1 1 2 2 SER CB C 13 73.640 0.3 . 1 . . . A 2 SER CB . 19953 1 10 . 1 1 2 2 SER N N 15 120.242 0.3 . 1 . . . A 2 SER N . 19953 1 11 . 1 1 3 3 ALA H H 1 8.270 0.020 . 1 . . . A 3 ALA H . 19953 1 12 . 1 1 3 3 ALA HA H 1 4.255 0.020 . 1 . . . A 3 ALA HA . 19953 1 13 . 1 1 3 3 ALA HB1 H 1 1.122 0.020 . 1 . . . A 3 ALA HB1 . 19953 1 14 . 1 1 3 3 ALA HB2 H 1 1.122 0.020 . 1 . . . A 3 ALA HB2 . 19953 1 15 . 1 1 3 3 ALA HB3 H 1 1.122 0.020 . 1 . . . A 3 ALA HB3 . 19953 1 16 . 1 1 3 3 ALA CA C 13 52.796 0.3 . 1 . . . A 3 ALA CA . 19953 1 17 . 1 1 3 3 ALA CB C 13 19.073 0.3 . 1 . . . A 3 ALA CB . 19953 1 18 . 1 1 3 3 ALA N N 15 125.382 0.3 . 1 . . . A 3 ALA N . 19953 1 19 . 1 1 4 4 GLN H H 1 8.369 0.020 . 1 . . . A 4 GLN H . 19953 1 20 . 1 1 4 4 GLN HA H 1 4.376 0.020 . 1 . . . A 4 GLN HA . 19953 1 21 . 1 1 4 4 GLN HB2 H 1 1.981 0.020 . 1 . . . A 4 GLN HB2 . 19953 1 22 . 1 1 4 4 GLN HB3 H 1 1.981 0.020 . 1 . . . A 4 GLN HB3 . 19953 1 23 . 1 1 4 4 GLN HG2 H 1 2.464 0.020 . 1 . . . A 4 GLN HG2 . 19953 1 24 . 1 1 4 4 GLN HG3 H 1 2.464 0.020 . 1 . . . A 4 GLN HG3 . 19953 1 25 . 1 1 4 4 GLN C C 13 180.249 0.3 . 1 . . . A 4 GLN C . 19953 1 26 . 1 1 4 4 GLN CA C 13 55.247 0.3 . 1 . . . A 4 GLN CA . 19953 1 27 . 1 1 4 4 GLN CB C 13 30.734 0.3 . 1 . . . A 4 GLN CB . 19953 1 28 . 1 1 4 4 GLN N N 15 121.681 0.3 . 1 . . . A 4 GLN N . 19953 1 29 . 1 1 5 5 ASN H H 1 8.855 0.020 . 1 . . . A 5 ASN H . 19953 1 30 . 1 1 5 5 ASN HA H 1 5.295 0.020 . 1 . . . A 5 ASN HA . 19953 1 31 . 1 1 5 5 ASN HB2 H 1 2.670 0.020 . 1 . . . A 5 ASN HB2 . 19953 1 32 . 1 1 5 5 ASN HB3 H 1 2.670 0.020 . 1 . . . A 5 ASN HB3 . 19953 1 33 . 1 1 5 5 ASN HD21 H 1 5.906 0.020 . 1 . . . A 5 ASN HD21 . 19953 1 34 . 1 1 5 5 ASN HD22 H 1 7.815 0.020 . 1 . . . A 5 ASN HD22 . 19953 1 35 . 1 1 5 5 ASN C C 13 180.338 0.3 . 1 . . . A 5 ASN C . 19953 1 36 . 1 1 5 5 ASN CA C 13 53.778 0.3 . 1 . . . A 5 ASN CA . 19953 1 37 . 1 1 5 5 ASN CB C 13 39.425 0.3 . 1 . . . A 5 ASN CB . 19953 1 38 . 1 1 5 5 ASN N N 15 125.011 0.3 . 1 . . . A 5 ASN N . 19953 1 39 . 1 1 6 6 ILE H H 1 9.029 0.020 . 1 . . . A 6 ILE H . 19953 1 40 . 1 1 6 6 ILE HA H 1 4.442 0.020 . 1 . . . A 6 ILE HA . 19953 1 41 . 1 1 6 6 ILE HB H 1 1.817 0.020 . 1 . . . A 6 ILE HB . 19953 1 42 . 1 1 6 6 ILE HG21 H 1 0.763 0.020 . 1 . . . A 6 ILE HG21 . 19953 1 43 . 1 1 6 6 ILE HG22 H 1 0.763 0.020 . 1 . . . A 6 ILE HG22 . 19953 1 44 . 1 1 6 6 ILE HG23 H 1 0.763 0.020 . 1 . . . A 6 ILE HG23 . 19953 1 45 . 1 1 6 6 ILE C C 13 180.658 0.3 . 1 . . . A 6 ILE C . 19953 1 46 . 1 1 6 6 ILE CA C 13 58.746 0.3 . 1 . . . A 6 ILE CA . 19953 1 47 . 1 1 6 6 ILE CB C 13 40.589 0.3 . 1 . . . A 6 ILE CB . 19953 1 48 . 1 1 6 6 ILE CG1 C 13 28.373 0.3 . 1 . . . A 6 ILE CG1 . 19953 1 49 . 1 1 6 6 ILE CD1 C 13 14.279 0.3 . 1 . . . A 6 ILE CD1 . 19953 1 50 . 1 1 6 6 ILE N N 15 126.410 0.3 . 1 . . . A 6 ILE N . 19953 1 51 . 1 1 7 7 THR H H 1 8.646 0.020 . 1 . . . A 7 THR H . 19953 1 52 . 1 1 7 7 THR HA H 1 4.934 0.020 . 1 . . . A 7 THR HA . 19953 1 53 . 1 1 7 7 THR HB H 1 3.884 0.020 . 1 . . . A 7 THR HB . 19953 1 54 . 1 1 7 7 THR HG21 H 1 0.961 0.020 . 1 . . . A 7 THR HG21 . 19953 1 55 . 1 1 7 7 THR HG22 H 1 0.961 0.020 . 1 . . . A 7 THR HG22 . 19953 1 56 . 1 1 7 7 THR HG23 H 1 0.961 0.020 . 1 . . . A 7 THR HG23 . 19953 1 57 . 1 1 7 7 THR C C 13 182.475 0.3 . 1 . . . A 7 THR C . 19953 1 58 . 1 1 7 7 THR CA C 13 61.385 0.3 . 1 . . . A 7 THR CA . 19953 1 59 . 1 1 7 7 THR CB C 13 69.377 0.3 . 1 . . . A 7 THR CB . 19953 1 60 . 1 1 7 7 THR N N 15 123.534 0.3 . 1 . . . A 7 THR N . 19953 1 61 . 1 1 8 8 ALA H H 1 8.962 0.020 . 1 . . . A 8 ALA H . 19953 1 62 . 1 1 8 8 ALA HA H 1 4.524 0.020 . 1 . . . A 8 ALA HA . 19953 1 63 . 1 1 8 8 ALA HB1 H 1 1.167 0.020 . 1 . . . A 8 ALA HB1 . 19953 1 64 . 1 1 8 8 ALA HB2 H 1 1.167 0.020 . 1 . . . A 8 ALA HB2 . 19953 1 65 . 1 1 8 8 ALA HB3 H 1 1.167 0.020 . 1 . . . A 8 ALA HB3 . 19953 1 66 . 1 1 8 8 ALA C C 13 180.516 0.3 . 1 . . . A 8 ALA C . 19953 1 67 . 1 1 8 8 ALA CA C 13 49.905 0.3 . 1 . . . A 8 ALA CA . 19953 1 68 . 1 1 8 8 ALA CB C 13 22.770 0.3 . 1 . . . A 8 ALA CB . 19953 1 69 . 1 1 8 8 ALA N N 15 130.785 0.3 . 1 . . . A 8 ALA N . 19953 1 70 . 1 1 9 9 ARG H H 1 8.253 0.020 . 1 . . . A 9 ARG H . 19953 1 71 . 1 1 9 9 ARG HA H 1 4.475 0.020 . 1 . . . A 9 ARG HA . 19953 1 72 . 1 1 9 9 ARG HB2 H 1 1.604 0.020 . 2 . . . A 9 ARG HB2 . 19953 1 73 . 1 1 9 9 ARG HB3 H 1 1.407 0.020 . 2 . . . A 9 ARG HB3 . 19953 1 74 . 1 1 9 9 ARG HG2 H 1 1.295 0.020 . 1 . . . A 9 ARG HG2 . 19953 1 75 . 1 1 9 9 ARG HG3 H 1 1.295 0.020 . 1 . . . A 9 ARG HG3 . 19953 1 76 . 1 1 9 9 ARG HD2 H 1 3.071 0.020 . 1 . . . A 9 ARG HD2 . 19953 1 77 . 1 1 9 9 ARG HD3 H 1 3.071 0.020 . 1 . . . A 9 ARG HD3 . 19953 1 78 . 1 1 9 9 ARG CA C 13 55.318 0.3 . 1 . . . A 9 ARG CA . 19953 1 79 . 1 1 9 9 ARG CB C 13 31.026 0.3 . 1 . . . A 9 ARG CB . 19953 1 80 . 1 1 9 9 ARG CD C 13 43.806 0.3 . 1 . . . A 9 ARG CD . 19953 1 81 . 1 1 9 9 ARG N N 15 121.142 0.3 . 1 . . . A 9 ARG N . 19953 1 82 . 1 1 10 10 ILE H H 1 8.033 0.020 . 1 . . . A 10 ILE H . 19953 1 83 . 1 1 10 10 ILE HA H 1 3.416 0.020 . 1 . . . A 10 ILE HA . 19953 1 84 . 1 1 10 10 ILE HB H 1 1.475 0.020 . 1 . . . A 10 ILE HB . 19953 1 85 . 1 1 10 10 ILE HG12 H 1 1.065 0.020 . 1 . . . A 10 ILE HG12 . 19953 1 86 . 1 1 10 10 ILE HG13 H 1 1.065 0.020 . 1 . . . A 10 ILE HG13 . 19953 1 87 . 1 1 10 10 ILE HG21 H 1 0.837 0.020 . 1 . . . A 10 ILE HG21 . 19953 1 88 . 1 1 10 10 ILE HG22 H 1 0.837 0.020 . 1 . . . A 10 ILE HG22 . 19953 1 89 . 1 1 10 10 ILE HG23 H 1 0.837 0.020 . 1 . . . A 10 ILE HG23 . 19953 1 90 . 1 1 10 10 ILE HD11 H 1 0.762 0.020 . 1 . . . A 10 ILE HD11 . 19953 1 91 . 1 1 10 10 ILE HD12 H 1 0.762 0.020 . 1 . . . A 10 ILE HD12 . 19953 1 92 . 1 1 10 10 ILE HD13 H 1 0.762 0.020 . 1 . . . A 10 ILE HD13 . 19953 1 93 . 1 1 10 10 ILE C C 13 179.374 0.3 . 1 . . . A 10 ILE C . 19953 1 94 . 1 1 10 10 ILE CA C 13 62.983 0.3 . 1 . . . A 10 ILE CA . 19953 1 95 . 1 1 10 10 ILE CB C 13 37.678 0.3 . 1 . . . A 10 ILE CB . 19953 1 96 . 1 1 10 10 ILE CG1 C 13 27.351 0.3 . 1 . . . A 10 ILE CG1 . 19953 1 97 . 1 1 10 10 ILE CG2 C 13 17.040 0.3 . 1 . . . A 10 ILE CG2 . 19953 1 98 . 1 1 10 10 ILE CD1 C 13 13.885 0.3 . 1 . . . A 10 ILE CD1 . 19953 1 99 . 1 1 10 10 ILE N N 15 122.711 0.3 . 1 . . . A 10 ILE N . 19953 1 100 . 1 1 11 11 GLY H H 1 9.422 0.020 . 1 . . . A 11 GLY H . 19953 1 101 . 1 1 11 11 GLY HA2 H 1 4.130 0.020 . 2 . . . A 11 GLY HA2 . 19953 1 102 . 1 1 11 11 GLY HA3 H 1 3.294 0.020 . 2 . . . A 11 GLY HA3 . 19953 1 103 . 1 1 11 11 GLY C C 13 182.099 0.3 . 1 . . . A 11 GLY C . 19953 1 104 . 1 1 11 11 GLY CA C 13 44.963 0.3 . 1 . . . A 11 GLY CA . 19953 1 105 . 1 1 11 11 GLY N N 15 114.163 0.3 . 1 . . . A 11 GLY N . 19953 1 106 . 1 1 12 12 GLU H H 1 7.584 0.020 . 1 . . . A 12 GLU H . 19953 1 107 . 1 1 12 12 GLU HA H 1 4.650 0.020 . 1 . . . A 12 GLU HA . 19953 1 108 . 1 1 12 12 GLU HB2 H 1 1.887 0.020 . 1 . . . A 12 GLU HB2 . 19953 1 109 . 1 1 12 12 GLU HB3 H 1 1.887 0.020 . 1 . . . A 12 GLU HB3 . 19953 1 110 . 1 1 12 12 GLU HG2 H 1 2.114 0.020 . 1 . . . A 12 GLU HG2 . 19953 1 111 . 1 1 12 12 GLU HG3 H 1 2.114 0.020 . 1 . . . A 12 GLU HG3 . 19953 1 112 . 1 1 12 12 GLU C C 13 182.012 0.3 . 1 . . . A 12 GLU C . 19953 1 113 . 1 1 12 12 GLU CA C 13 54.326 0.3 . 1 . . . A 12 GLU CA . 19953 1 114 . 1 1 12 12 GLU CB C 13 29.647 0.3 . 1 . . . A 12 GLU CB . 19953 1 115 . 1 1 12 12 GLU N N 15 120.916 0.3 . 1 . . . A 12 GLU N . 19953 1 116 . 1 1 13 13 PRO HA H 1 4.622 0.020 . 1 . . . A 13 PRO HA . 19953 1 117 . 1 1 13 13 PRO HB2 H 1 2.225 0.020 . 1 . . . A 13 PRO HB2 . 19953 1 118 . 1 1 13 13 PRO HB3 H 1 2.225 0.020 . 1 . . . A 13 PRO HB3 . 19953 1 119 . 1 1 13 13 PRO CA C 13 61.936 0.3 . 1 . . . A 13 PRO CA . 19953 1 120 . 1 1 13 13 PRO CB C 13 33.439 0.3 . 1 . . . A 13 PRO CB . 19953 1 121 . 1 1 13 13 PRO CG C 13 27.743 0.3 . 1 . . . A 13 PRO CG . 19953 1 122 . 1 1 13 13 PRO CD C 13 51.444 0.3 . 1 . . . A 13 PRO CD . 19953 1 123 . 1 1 14 14 LEU H H 1 8.555 0.020 . 1 . . . A 14 LEU H . 19953 1 124 . 1 1 14 14 LEU HA H 1 4.393 0.020 . 1 . . . A 14 LEU HA . 19953 1 125 . 1 1 14 14 LEU HB2 H 1 1.267 0.020 . 2 . . . A 14 LEU HB2 . 19953 1 126 . 1 1 14 14 LEU HB3 H 1 1.039 0.020 . 2 . . . A 14 LEU HB3 . 19953 1 127 . 1 1 14 14 LEU HG H 1 1.780 0.020 . 1 . . . A 14 LEU HG . 19953 1 128 . 1 1 14 14 LEU HD11 H 1 0.885 0.020 . 1 . . . A 14 LEU HD11 . 19953 1 129 . 1 1 14 14 LEU HD12 H 1 0.885 0.020 . 1 . . . A 14 LEU HD12 . 19953 1 130 . 1 1 14 14 LEU HD13 H 1 0.885 0.020 . 1 . . . A 14 LEU HD13 . 19953 1 131 . 1 1 14 14 LEU HD21 H 1 0.885 0.020 . 1 . . . A 14 LEU HD21 . 19953 1 132 . 1 1 14 14 LEU HD22 H 1 0.885 0.020 . 1 . . . A 14 LEU HD22 . 19953 1 133 . 1 1 14 14 LEU HD23 H 1 0.885 0.020 . 1 . . . A 14 LEU HD23 . 19953 1 134 . 1 1 14 14 LEU CA C 13 54.384 0.3 . 1 . . . A 14 LEU CA . 19953 1 135 . 1 1 14 14 LEU CB C 13 46.895 0.3 . 1 . . . A 14 LEU CB . 19953 1 136 . 1 1 14 14 LEU N N 15 122.239 0.3 . 1 . . . A 14 LEU N . 19953 1 137 . 1 1 15 15 VAL H H 1 8.010 0.020 . 1 . . . A 15 VAL H . 19953 1 138 . 1 1 15 15 VAL HA H 1 4.852 0.020 . 1 . . . A 15 VAL HA . 19953 1 139 . 1 1 15 15 VAL HB H 1 1.669 0.020 . 1 . . . A 15 VAL HB . 19953 1 140 . 1 1 15 15 VAL HG11 H 1 1.144 0.020 . 1 . . . A 15 VAL HG11 . 19953 1 141 . 1 1 15 15 VAL HG12 H 1 1.144 0.020 . 1 . . . A 15 VAL HG12 . 19953 1 142 . 1 1 15 15 VAL HG13 H 1 1.144 0.020 . 1 . . . A 15 VAL HG13 . 19953 1 143 . 1 1 15 15 VAL HG21 H 1 0.627 0.020 . 1 . . . A 15 VAL HG21 . 19953 1 144 . 1 1 15 15 VAL HG22 H 1 0.627 0.020 . 1 . . . A 15 VAL HG22 . 19953 1 145 . 1 1 15 15 VAL HG23 H 1 0.627 0.020 . 1 . . . A 15 VAL HG23 . 19953 1 146 . 1 1 15 15 VAL C C 13 180.427 0.3 . 1 . . . A 15 VAL C . 19953 1 147 . 1 1 15 15 VAL CA C 13 60.757 0.3 . 1 . . . A 15 VAL CA . 19953 1 148 . 1 1 15 15 VAL CB C 13 33.605 0.3 . 1 . . . A 15 VAL CB . 19953 1 149 . 1 1 15 15 VAL CG1 C 13 22.827 0.3 . 1 . . . A 15 VAL CG1 . 19953 1 150 . 1 1 15 15 VAL CG2 C 13 21.754 0.3 . 1 . . . A 15 VAL CG2 . 19953 1 151 . 1 1 15 15 VAL N N 15 124.751 0.3 . 1 . . . A 15 VAL N . 19953 1 152 . 1 1 16 16 LEU H H 1 8.847 0.020 . 1 . . . A 16 LEU H . 19953 1 153 . 1 1 16 16 LEU HA H 1 4.278 0.020 . 1 . . . A 16 LEU HA . 19953 1 154 . 1 1 16 16 LEU HB2 H 1 1.548 0.020 . 1 . . . A 16 LEU HB2 . 19953 1 155 . 1 1 16 16 LEU HB3 H 1 1.548 0.020 . 1 . . . A 16 LEU HB3 . 19953 1 156 . 1 1 16 16 LEU HD11 H 1 0.991 0.020 . 1 . . . A 16 LEU HD11 . 19953 1 157 . 1 1 16 16 LEU HD12 H 1 0.991 0.020 . 1 . . . A 16 LEU HD12 . 19953 1 158 . 1 1 16 16 LEU HD13 H 1 0.991 0.020 . 1 . . . A 16 LEU HD13 . 19953 1 159 . 1 1 16 16 LEU HD21 H 1 0.733 0.020 . 1 . . . A 16 LEU HD21 . 19953 1 160 . 1 1 16 16 LEU HD22 H 1 0.733 0.020 . 1 . . . A 16 LEU HD22 . 19953 1 161 . 1 1 16 16 LEU HD23 H 1 0.733 0.020 . 1 . . . A 16 LEU HD23 . 19953 1 162 . 1 1 16 16 LEU CA C 13 52.209 0.3 . 1 . . . A 16 LEU CA . 19953 1 163 . 1 1 16 16 LEU CB C 13 43.912 0.3 . 1 . . . A 16 LEU CB . 19953 1 164 . 1 1 16 16 LEU CG C 13 27.271 0.3 . 1 . . . A 16 LEU CG . 19953 1 165 . 1 1 16 16 LEU CD1 C 13 23.413 0.3 . 1 . . . A 16 LEU CD1 . 19953 1 166 . 1 1 16 16 LEU CD2 C 13 24.043 0.3 . 1 . . . A 16 LEU CD2 . 19953 1 167 . 1 1 16 16 LEU N N 15 126.833 0.3 . 1 . . . A 16 LEU N . 19953 1 168 . 1 1 17 17 LYS H H 1 8.240 0.020 . 1 . . . A 17 LYS H . 19953 1 169 . 1 1 17 17 LYS HA H 1 4.814 0.020 . 1 . . . A 17 LYS HA . 19953 1 170 . 1 1 17 17 LYS HB2 H 1 1.681 0.020 . 1 . . . A 17 LYS HB2 . 19953 1 171 . 1 1 17 17 LYS HB3 H 1 1.681 0.020 . 1 . . . A 17 LYS HB3 . 19953 1 172 . 1 1 17 17 LYS HG2 H 1 1.386 0.020 . 1 . . . A 17 LYS HG2 . 19953 1 173 . 1 1 17 17 LYS HG3 H 1 1.386 0.020 . 1 . . . A 17 LYS HG3 . 19953 1 174 . 1 1 17 17 LYS HE2 H 1 3.208 0.020 . 1 . . . A 17 LYS HE2 . 19953 1 175 . 1 1 17 17 LYS HE3 H 1 3.208 0.020 . 1 . . . A 17 LYS HE3 . 19953 1 176 . 1 1 17 17 LYS C C 13 177.595 0.3 . 1 . . . A 17 LYS C . 19953 1 177 . 1 1 17 17 LYS CA C 13 56.872 0.3 . 1 . . . A 17 LYS CA . 19953 1 178 . 1 1 17 17 LYS CB C 13 34.070 0.3 . 1 . . . A 17 LYS CB . 19953 1 179 . 1 1 17 17 LYS CG C 13 25.224 0.3 . 1 . . . A 17 LYS CG . 19953 1 180 . 1 1 17 17 LYS CD C 13 28.294 0.3 . 1 . . . A 17 LYS CD . 19953 1 181 . 1 1 17 17 LYS N N 15 122.534 0.3 . 1 . . . A 17 LYS N . 19953 1 182 . 1 1 18 18 CYS H H 1 8.882 0.020 . 1 . . . A 18 CYS H . 19953 1 183 . 1 1 18 18 CYS HA H 1 4.489 0.020 . 1 . . . A 18 CYS HA . 19953 1 184 . 1 1 18 18 CYS HB2 H 1 2.277 0.020 . 2 . . . A 18 CYS HB2 . 19953 1 185 . 1 1 18 18 CYS HB3 H 1 2.079 0.020 . 2 . . . A 18 CYS HB3 . 19953 1 186 . 1 1 18 18 CYS CA C 13 66.588 0.3 . 1 . . . A 18 CYS CA . 19953 1 187 . 1 1 18 18 CYS CB C 13 42.274 0.3 . 1 . . . A 18 CYS CB . 19953 1 188 . 1 1 18 18 CYS N N 15 127.085 0.3 . 1 . . . A 18 CYS N . 19953 1 189 . 1 1 19 19 LYS H H 1 8.123 0.020 . 1 . . . A 19 LYS H . 19953 1 190 . 1 1 19 19 LYS HA H 1 4.590 0.020 . 1 . . . A 19 LYS HA . 19953 1 191 . 1 1 19 19 LYS HB2 H 1 1.826 0.020 . 1 . . . A 19 LYS HB2 . 19953 1 192 . 1 1 19 19 LYS HB3 H 1 1.826 0.020 . 1 . . . A 19 LYS HB3 . 19953 1 193 . 1 1 19 19 LYS HG2 H 1 1.401 0.020 . 1 . . . A 19 LYS HG2 . 19953 1 194 . 1 1 19 19 LYS HG3 H 1 1.401 0.020 . 1 . . . A 19 LYS HG3 . 19953 1 195 . 1 1 19 19 LYS HD2 H 1 1.705 0.020 . 1 . . . A 19 LYS HD2 . 19953 1 196 . 1 1 19 19 LYS HD3 H 1 1.705 0.020 . 1 . . . A 19 LYS HD3 . 19953 1 197 . 1 1 19 19 LYS HE2 H 1 2.949 0.020 . 1 . . . A 19 LYS HE2 . 19953 1 198 . 1 1 19 19 LYS HE3 H 1 2.949 0.020 . 1 . . . A 19 LYS HE3 . 19953 1 199 . 1 1 19 19 LYS C C 13 174.655 0.3 . 1 . . . A 19 LYS C . 19953 1 200 . 1 1 19 19 LYS CA C 13 58.753 0.3 . 1 . . . A 19 LYS CA . 19953 1 201 . 1 1 19 19 LYS CB C 13 30.811 0.3 . 1 . . . A 19 LYS CB . 19953 1 202 . 1 1 19 19 LYS CG C 13 24.830 0.3 . 1 . . . A 19 LYS CG . 19953 1 203 . 1 1 19 19 LYS CD C 13 29.161 0.3 . 1 . . . A 19 LYS CD . 19953 1 204 . 1 1 19 19 LYS N N 15 126.461 0.3 . 1 . . . A 19 LYS N . 19953 1 205 . 1 1 20 20 GLY H H 1 8.430 0.020 . 1 . . . A 20 GLY H . 19953 1 206 . 1 1 20 20 GLY HA2 H 1 3.851 0.020 . 2 . . . A 20 GLY HA2 . 19953 1 207 . 1 1 20 20 GLY HA3 H 1 3.490 0.020 . 2 . . . A 20 GLY HA3 . 19953 1 208 . 1 1 20 20 GLY C C 13 182.286 0.3 . 1 . . . A 20 GLY C . 19953 1 209 . 1 1 20 20 GLY N N 15 109.992 0.3 . 1 . . . A 20 GLY N . 19953 1 210 . 1 1 21 21 ALA H H 1 7.366 0.020 . 1 . . . A 21 ALA H . 19953 1 211 . 1 1 21 21 ALA HA H 1 4.315 0.020 . 1 . . . A 21 ALA HA . 19953 1 212 . 1 1 21 21 ALA HB1 H 1 1.210 0.020 . 1 . . . A 21 ALA HB1 . 19953 1 213 . 1 1 21 21 ALA HB2 H 1 1.210 0.020 . 1 . . . A 21 ALA HB2 . 19953 1 214 . 1 1 21 21 ALA HB3 H 1 1.210 0.020 . 1 . . . A 21 ALA HB3 . 19953 1 215 . 1 1 21 21 ALA C C 13 179.946 0.3 . 1 . . . A 21 ALA C . 19953 1 216 . 1 1 21 21 ALA CA C 13 49.916 0.3 . 1 . . . A 21 ALA CA . 19953 1 217 . 1 1 21 21 ALA CB C 13 18.331 0.3 . 1 . . . A 21 ALA CB . 19953 1 218 . 1 1 21 21 ALA N N 15 122.552 0.3 . 1 . . . A 21 ALA N . 19953 1 219 . 1 1 22 22 PRO HA H 1 4.376 0.020 . 1 . . . A 22 PRO HA . 19953 1 220 . 1 1 22 22 PRO HB2 H 1 1.945 0.020 . 1 . . . A 22 PRO HB2 . 19953 1 221 . 1 1 22 22 PRO HB3 H 1 1.945 0.020 . 1 . . . A 22 PRO HB3 . 19953 1 222 . 1 1 22 22 PRO C C 13 179.442 0.3 . 1 . . . A 22 PRO C . 19953 1 223 . 1 1 22 22 PRO CA C 13 63.079 0.3 . 1 . . . A 22 PRO CA . 19953 1 224 . 1 1 22 22 PRO CB C 13 32.363 0.3 . 1 . . . A 22 PRO CB . 19953 1 225 . 1 1 23 23 LYS H H 1 8.279 0.020 . 1 . . . A 23 LYS H . 19953 1 226 . 1 1 23 23 LYS HA H 1 4.081 0.020 . 1 . . . A 23 LYS HA . 19953 1 227 . 1 1 23 23 LYS HB2 H 1 1.826 0.020 . 1 . . . A 23 LYS HB2 . 19953 1 228 . 1 1 23 23 LYS HB3 H 1 1.826 0.020 . 1 . . . A 23 LYS HB3 . 19953 1 229 . 1 1 23 23 LYS HG2 H 1 1.395 0.020 . 1 . . . A 23 LYS HG2 . 19953 1 230 . 1 1 23 23 LYS HG3 H 1 1.395 0.020 . 1 . . . A 23 LYS HG3 . 19953 1 231 . 1 1 23 23 LYS HD2 H 1 1.661 0.020 . 1 . . . A 23 LYS HD2 . 19953 1 232 . 1 1 23 23 LYS HD3 H 1 1.661 0.020 . 1 . . . A 23 LYS HD3 . 19953 1 233 . 1 1 23 23 LYS HE2 H 1 2.904 0.020 . 1 . . . A 23 LYS HE2 . 19953 1 234 . 1 1 23 23 LYS HE3 H 1 2.904 0.020 . 1 . . . A 23 LYS HE3 . 19953 1 235 . 1 1 23 23 LYS C C 13 180.160 0.3 . 1 . . . A 23 LYS C . 19953 1 236 . 1 1 23 23 LYS CA C 13 57.732 0.3 . 1 . . . A 23 LYS CA . 19953 1 237 . 1 1 23 23 LYS CB C 13 32.906 0.3 . 1 . . . A 23 LYS CB . 19953 1 238 . 1 1 23 23 LYS CG C 13 24.830 0.3 . 1 . . . A 23 LYS CG . 19953 1 239 . 1 1 23 23 LYS CD C 13 29.161 0.3 . 1 . . . A 23 LYS CD . 19953 1 240 . 1 1 23 23 LYS N N 15 119.560 0.3 . 1 . . . A 23 LYS N . 19953 1 241 . 1 1 24 24 LYS H H 1 7.281 0.020 . 1 . . . A 24 LYS H . 19953 1 242 . 1 1 24 24 LYS HA H 1 4.285 0.020 . 1 . . . A 24 LYS HA . 19953 1 243 . 1 1 24 24 LYS HB2 H 1 1.780 0.020 . 1 . . . A 24 LYS HB2 . 19953 1 244 . 1 1 24 24 LYS HB3 H 1 1.780 0.020 . 1 . . . A 24 LYS HB3 . 19953 1 245 . 1 1 24 24 LYS HD2 H 1 1.674 0.020 . 1 . . . A 24 LYS HD2 . 19953 1 246 . 1 1 24 24 LYS HD3 H 1 1.674 0.020 . 1 . . . A 24 LYS HD3 . 19953 1 247 . 1 1 24 24 LYS HE2 H 1 2.934 0.020 . 1 . . . A 24 LYS HE2 . 19953 1 248 . 1 1 24 24 LYS HE3 H 1 2.934 0.020 . 1 . . . A 24 LYS HE3 . 19953 1 249 . 1 1 24 24 LYS C C 13 182.564 0.3 . 1 . . . A 24 LYS C . 19953 1 250 . 1 1 24 24 LYS CA C 13 52.926 0.3 . 1 . . . A 24 LYS CA . 19953 1 251 . 1 1 24 24 LYS CB C 13 33.682 0.3 . 1 . . . A 24 LYS CB . 19953 1 252 . 1 1 24 24 LYS CG C 13 25.066 0.3 . 1 . . . A 24 LYS CG . 19953 1 253 . 1 1 24 24 LYS CD C 13 30.027 0.3 . 1 . . . A 24 LYS CD . 19953 1 254 . 1 1 24 24 LYS N N 15 116.784 0.3 . 1 . . . A 24 LYS N . 19953 1 255 . 1 1 28 28 ARG H H 1 9.109 0.020 . 1 . . . A 28 ARG H . 19953 1 256 . 1 1 28 28 ARG HA H 1 4.458 0.020 . 1 . . . A 28 ARG HA . 19953 1 257 . 1 1 28 28 ARG HB2 H 1 1.719 0.020 . 1 . . . A 28 ARG HB2 . 19953 1 258 . 1 1 28 28 ARG HB3 H 1 1.719 0.020 . 1 . . . A 28 ARG HB3 . 19953 1 259 . 1 1 28 28 ARG HG2 H 1 1.598 0.020 . 1 . . . A 28 ARG HG2 . 19953 1 260 . 1 1 28 28 ARG HG3 H 1 1.598 0.020 . 1 . . . A 28 ARG HG3 . 19953 1 261 . 1 1 28 28 ARG HD2 H 1 3.253 0.020 . 1 . . . A 28 ARG HD2 . 19953 1 262 . 1 1 28 28 ARG HD3 H 1 3.253 0.020 . 1 . . . A 28 ARG HD3 . 19953 1 263 . 1 1 28 28 ARG N N 15 125.840 0.3 . 1 . . . A 28 ARG N . 19953 1 264 . 1 1 29 29 LEU H H 1 7.799 0.020 . 1 . . . A 29 LEU H . 19953 1 265 . 1 1 29 29 LEU HA H 1 4.590 0.020 . 1 . . . A 29 LEU HA . 19953 1 266 . 1 1 29 29 LEU HB2 H 1 1.556 0.020 . 1 . . . A 29 LEU HB2 . 19953 1 267 . 1 1 29 29 LEU HB3 H 1 1.556 0.020 . 1 . . . A 29 LEU HB3 . 19953 1 268 . 1 1 29 29 LEU HG H 1 1.997 0.020 . 1 . . . A 29 LEU HG . 19953 1 269 . 1 1 29 29 LEU HD11 H 1 0.861 0.020 . 1 . . . A 29 LEU HD11 . 19953 1 270 . 1 1 29 29 LEU HD12 H 1 0.861 0.020 . 1 . . . A 29 LEU HD12 . 19953 1 271 . 1 1 29 29 LEU HD13 H 1 0.861 0.020 . 1 . . . A 29 LEU HD13 . 19953 1 272 . 1 1 29 29 LEU HD21 H 1 0.991 0.020 . 1 . . . A 29 LEU HD21 . 19953 1 273 . 1 1 29 29 LEU HD22 H 1 0.991 0.020 . 1 . . . A 29 LEU HD22 . 19953 1 274 . 1 1 29 29 LEU HD23 H 1 0.991 0.020 . 1 . . . A 29 LEU HD23 . 19953 1 275 . 1 1 29 29 LEU CA C 13 54.323 0.3 . 1 . . . A 29 LEU CA . 19953 1 276 . 1 1 29 29 LEU CB C 13 45.484 0.3 . 1 . . . A 29 LEU CB . 19953 1 277 . 1 1 29 29 LEU CG C 13 22.262 0.3 . 1 . . . A 29 LEU CG . 19953 1 278 . 1 1 29 29 LEU CD1 C 13 26.301 0.3 . 1 . . . A 29 LEU CD1 . 19953 1 279 . 1 1 29 29 LEU CD2 C 13 25.302 0.3 . 1 . . . A 29 LEU CD2 . 19953 1 280 . 1 1 29 29 LEU N N 15 121.383 0.3 . 1 . . . A 29 LEU N . 19953 1 281 . 1 1 30 30 GLU H H 1 7.994 0.020 . 1 . . . A 30 GLU H . 19953 1 282 . 1 1 30 30 GLU HA H 1 4.164 0.020 . 1 . . . A 30 GLU HA . 19953 1 283 . 1 1 30 30 GLU HB2 H 1 2.054 0.020 . 1 . . . A 30 GLU HB2 . 19953 1 284 . 1 1 30 30 GLU HB3 H 1 2.054 0.020 . 1 . . . A 30 GLU HB3 . 19953 1 285 . 1 1 30 30 GLU HG2 H 1 2.297 0.020 . 1 . . . A 30 GLU HG2 . 19953 1 286 . 1 1 30 30 GLU HG3 H 1 2.297 0.020 . 1 . . . A 30 GLU HG3 . 19953 1 287 . 1 1 30 30 GLU CA C 13 54.323 0.3 . 1 . . . A 30 GLU CA . 19953 1 288 . 1 1 30 30 GLU CB C 13 29.757 0.3 . 1 . . . A 30 GLU CB . 19953 1 289 . 1 1 30 30 GLU N N 15 121.472 0.3 . 1 . . . A 30 GLU N . 19953 1 290 . 1 1 32 32 LYS H H 1 9.738 0.020 . 1 . . . A 32 LYS H . 19953 1 291 . 1 1 32 32 LYS HA H 1 4.543 0.020 . 1 . . . A 32 LYS HA . 19953 1 292 . 1 1 32 32 LYS HB2 H 1 1.328 0.020 . 1 . . . A 32 LYS HB2 . 19953 1 293 . 1 1 32 32 LYS HB3 H 1 1.328 0.020 . 1 . . . A 32 LYS HB3 . 19953 1 294 . 1 1 32 32 LYS HG2 H 1 1.006 0.020 . 1 . . . A 32 LYS HG2 . 19953 1 295 . 1 1 32 32 LYS HD2 H 1 1.765 0.020 . 1 . . . A 32 LYS HD2 . 19953 1 296 . 1 1 32 32 LYS HD3 H 1 1.765 0.020 . 1 . . . A 32 LYS HD3 . 19953 1 297 . 1 1 32 32 LYS HE2 H 1 2.889 0.020 . 1 . . . A 32 LYS HE2 . 19953 1 298 . 1 1 32 32 LYS HE3 H 1 2.889 0.020 . 1 . . . A 32 LYS HE3 . 19953 1 299 . 1 1 32 32 LYS C C 13 180.676 0.3 . 1 . . . A 32 LYS C . 19953 1 300 . 1 1 32 32 LYS CA C 13 55.066 0.3 . 1 . . . A 32 LYS CA . 19953 1 301 . 1 1 32 32 LYS CB C 13 32.291 0.3 . 1 . . . A 32 LYS CB . 19953 1 302 . 1 1 32 32 LYS CG C 13 24.830 0.3 . 1 . . . A 32 LYS CG . 19953 1 303 . 1 1 32 32 LYS CD C 13 28.924 0.3 . 1 . . . A 32 LYS CD . 19953 1 304 . 1 1 32 32 LYS N N 15 120.067 0.3 . 1 . . . A 32 LYS N . 19953 1 305 . 1 1 33 33 LEU H H 1 9.195 0.020 . 1 . . . A 33 LEU H . 19953 1 306 . 1 1 33 33 LEU HA H 1 5.164 0.020 . 1 . . . A 33 LEU HA . 19953 1 307 . 1 1 33 33 LEU HB2 H 1 1.066 0.020 . 1 . . . A 33 LEU HB2 . 19953 1 308 . 1 1 33 33 LEU HB3 H 1 1.066 0.020 . 1 . . . A 33 LEU HB3 . 19953 1 309 . 1 1 33 33 LEU HD11 H 1 0.763 0.020 . 1 . . . A 33 LEU HD11 . 19953 1 310 . 1 1 33 33 LEU HD12 H 1 0.763 0.020 . 1 . . . A 33 LEU HD12 . 19953 1 311 . 1 1 33 33 LEU HD13 H 1 0.763 0.020 . 1 . . . A 33 LEU HD13 . 19953 1 312 . 1 1 33 33 LEU HD21 H 1 0.330 0.020 . 1 . . . A 33 LEU HD21 . 19953 1 313 . 1 1 33 33 LEU HD22 H 1 0.330 0.020 . 1 . . . A 33 LEU HD22 . 19953 1 314 . 1 1 33 33 LEU HD23 H 1 0.330 0.020 . 1 . . . A 33 LEU HD23 . 19953 1 315 . 1 1 33 33 LEU CA C 13 54.323 0.3 . 1 . . . A 33 LEU CA . 19953 1 316 . 1 1 33 33 LEU CB C 13 43.680 0.3 . 1 . . . A 33 LEU CB . 19953 1 317 . 1 1 33 33 LEU CG C 13 27.035 0.3 . 1 . . . A 33 LEU CG . 19953 1 318 . 1 1 33 33 LEU CD1 C 13 24.436 0.3 . 1 . . . A 33 LEU CD1 . 19953 1 319 . 1 1 33 33 LEU CD2 C 13 23.169 0.3 . 1 . . . A 33 LEU CD2 . 19953 1 320 . 1 1 33 33 LEU N N 15 121.803 0.3 . 1 . . . A 33 LEU N . 19953 1 321 . 1 1 34 34 ASN H H 1 8.194 0.020 . 1 . . . A 34 ASN H . 19953 1 322 . 1 1 34 34 ASN HA H 1 4.240 0.020 . 1 . . . A 34 ASN HA . 19953 1 323 . 1 1 34 34 ASN HB2 H 1 2.585 0.020 . 1 . . . A 34 ASN HB2 . 19953 1 324 . 1 1 34 34 ASN HB3 H 1 2.585 0.020 . 1 . . . A 34 ASN HB3 . 19953 1 325 . 1 1 34 34 ASN HD21 H 1 6.890 0.020 . 1 . . . A 34 ASN HD21 . 19953 1 326 . 1 1 34 34 ASN HD22 H 1 7.072 0.020 . 1 . . . A 34 ASN HD22 . 19953 1 327 . 1 1 34 34 ASN C C 13 180.213 0.3 . 1 . . . A 34 ASN C . 19953 1 328 . 1 1 34 34 ASN CA C 13 52.416 0.3 . 1 . . . A 34 ASN CA . 19953 1 329 . 1 1 34 34 ASN CB C 13 36.786 0.3 . 1 . . . A 34 ASN CB . 19953 1 330 . 1 1 34 34 ASN N N 15 119.192 0.3 . 1 . . . A 34 ASN N . 19953 1 331 . 1 1 35 35 THR H H 1 8.104 0.020 . 1 . . . A 35 THR H . 19953 1 332 . 1 1 35 35 THR HA H 1 4.983 0.020 . 1 . . . A 35 THR HA . 19953 1 333 . 1 1 35 35 THR HB H 1 2.047 0.020 . 1 . . . A 35 THR HB . 19953 1 334 . 1 1 35 35 THR C C 13 180.071 0.3 . 1 . . . A 35 THR C . 19953 1 335 . 1 1 35 35 THR CA C 13 59.212 0.3 . 1 . . . A 35 THR CA . 19953 1 336 . 1 1 35 35 THR CB C 13 72.326 0.3 . 1 . . . A 35 THR CB . 19953 1 337 . 1 1 35 35 THR N N 15 116.747 0.3 . 1 . . . A 35 THR N . 19953 1 338 . 1 1 36 36 GLY H H 1 7.983 0.020 . 1 . . . A 36 GLY H . 19953 1 339 . 1 1 36 36 GLY HA2 H 1 3.933 0.020 . 1 . . . A 36 GLY HA2 . 19953 1 340 . 1 1 36 36 GLY HA3 H 1 3.933 0.020 . 1 . . . A 36 GLY HA3 . 19953 1 341 . 1 1 36 36 GLY C C 13 180.215 0.3 . 1 . . . A 36 GLY C . 19953 1 342 . 1 1 36 36 GLY CA C 13 47.260 0.3 . 1 . . . A 36 GLY CA . 19953 1 343 . 1 1 36 36 GLY N N 15 108.825 0.3 . 1 . . . A 36 GLY N . 19953 1 344 . 1 1 37 37 ARG H H 1 8.076 0.020 . 1 . . . A 37 ARG H . 19953 1 345 . 1 1 37 37 ARG HA H 1 4.093 0.020 . 1 . . . A 37 ARG HA . 19953 1 346 . 1 1 37 37 ARG HB2 H 1 1.387 0.020 . 1 . . . A 37 ARG HB2 . 19953 1 347 . 1 1 37 37 ARG HB3 H 1 1.387 0.020 . 1 . . . A 37 ARG HB3 . 19953 1 348 . 1 1 37 37 ARG HG2 H 1 1.737 0.020 . 1 . . . A 37 ARG HG2 . 19953 1 349 . 1 1 37 37 ARG HG3 H 1 1.737 0.020 . 1 . . . A 37 ARG HG3 . 19953 1 350 . 1 1 37 37 ARG HD2 H 1 2.949 0.020 . 1 . . . A 37 ARG HD2 . 19953 1 351 . 1 1 37 37 ARG HD3 H 1 2.949 0.020 . 1 . . . A 37 ARG HD3 . 19953 1 352 . 1 1 37 37 ARG C C 13 178.788 0.3 . 1 . . . A 37 ARG C . 19953 1 353 . 1 1 37 37 ARG CA C 13 57.505 0.3 . 1 . . . A 37 ARG CA . 19953 1 354 . 1 1 37 37 ARG CB C 13 31.898 0.3 . 1 . . . A 37 ARG CB . 19953 1 355 . 1 1 37 37 ARG CG C 13 27.077 0.3 . 1 . . . A 37 ARG CG . 19953 1 356 . 1 1 37 37 ARG CD C 13 43.097 0.3 . 1 . . . A 37 ARG CD . 19953 1 357 . 1 1 37 37 ARG N N 15 117.907 0.3 . 1 . . . A 37 ARG N . 19953 1 358 . 1 1 38 38 THR H H 1 7.463 0.020 . 1 . . . A 38 THR H . 19953 1 359 . 1 1 38 38 THR HA H 1 4.426 0.020 . 1 . . . A 38 THR HA . 19953 1 360 . 1 1 38 38 THR HB H 1 4.224 0.020 . 1 . . . A 38 THR HB . 19953 1 361 . 1 1 38 38 THR HG21 H 1 1.507 0.020 . 1 . . . A 38 THR HG21 . 19953 1 362 . 1 1 38 38 THR HG22 H 1 1.507 0.020 . 1 . . . A 38 THR HG22 . 19953 1 363 . 1 1 38 38 THR HG23 H 1 1.507 0.020 . 1 . . . A 38 THR HG23 . 19953 1 364 . 1 1 38 38 THR C C 13 181.098 0.3 . 1 . . . A 38 THR C . 19953 1 365 . 1 1 38 38 THR CA C 13 61.725 0.3 . 1 . . . A 38 THR CA . 19953 1 366 . 1 1 38 38 THR CB C 13 70.314 0.3 . 1 . . . A 38 THR CB . 19953 1 367 . 1 1 38 38 THR N N 15 108.611 0.3 . 1 . . . A 38 THR N . 19953 1 368 . 1 1 39 39 GLU H H 1 8.580 0.020 . 1 . . . A 39 GLU H . 19953 1 369 . 1 1 39 39 GLU HA H 1 4.015 0.020 . 1 . . . A 39 GLU HA . 19953 1 370 . 1 1 39 39 GLU HB2 H 1 1.932 0.020 . 1 . . . A 39 GLU HB2 . 19953 1 371 . 1 1 39 39 GLU HB3 H 1 1.932 0.020 . 1 . . . A 39 GLU HB3 . 19953 1 372 . 1 1 39 39 GLU HG2 H 1 2.190 0.020 . 1 . . . A 39 GLU HG2 . 19953 1 373 . 1 1 39 39 GLU HG3 H 1 2.190 0.020 . 1 . . . A 39 GLU HG3 . 19953 1 374 . 1 1 39 39 GLU C C 13 180.410 0.3 . 1 . . . A 39 GLU C . 19953 1 375 . 1 1 39 39 GLU CA C 13 57.859 0.3 . 1 . . . A 39 GLU CA . 19953 1 376 . 1 1 39 39 GLU CB C 13 29.182 0.3 . 1 . . . A 39 GLU CB . 19953 1 377 . 1 1 39 39 GLU CG C 13 34.436 0.3 . 1 . . . A 39 GLU CG . 19953 1 378 . 1 1 39 39 GLU N N 15 120.194 0.3 . 1 . . . A 39 GLU N . 19953 1 379 . 1 1 40 40 ALA H H 1 7.734 0.020 . 1 . . . A 40 ALA H . 19953 1 380 . 1 1 40 40 ALA HA H 1 3.999 0.020 . 1 . . . A 40 ALA HA . 19953 1 381 . 1 1 40 40 ALA HB1 H 1 1.345 0.020 . 1 . . . A 40 ALA HB1 . 19953 1 382 . 1 1 40 40 ALA HB2 H 1 1.345 0.020 . 1 . . . A 40 ALA HB2 . 19953 1 383 . 1 1 40 40 ALA HB3 H 1 1.345 0.020 . 1 . . . A 40 ALA HB3 . 19953 1 384 . 1 1 40 40 ALA C C 13 179.162 0.3 . 1 . . . A 40 ALA C . 19953 1 385 . 1 1 40 40 ALA CA C 13 51.608 0.3 . 1 . . . A 40 ALA CA . 19953 1 386 . 1 1 40 40 ALA CB C 13 20.054 0.3 . 1 . . . A 40 ALA CB . 19953 1 387 . 1 1 40 40 ALA N N 15 122.043 0.3 . 1 . . . A 40 ALA N . 19953 1 388 . 1 1 41 41 TRP H H 1 7.836 0.020 . 1 . . . A 41 TRP H . 19953 1 389 . 1 1 41 41 TRP HA H 1 4.557 0.020 . 1 . . . A 41 TRP HA . 19953 1 390 . 1 1 41 41 TRP HB2 H 1 2.984 0.020 . 2 . . . A 41 TRP HB2 . 19953 1 391 . 1 1 41 41 TRP HB3 H 1 2.810 0.020 . 2 . . . A 41 TRP HB3 . 19953 1 392 . 1 1 41 41 TRP C C 13 178.895 0.3 . 1 . . . A 41 TRP C . 19953 1 393 . 1 1 41 41 TRP CA C 13 58.281 0.3 . 1 . . . A 41 TRP CA . 19953 1 394 . 1 1 41 41 TRP CB C 13 29.823 0.3 . 1 . . . A 41 TRP CB . 19953 1 395 . 1 1 41 41 TRP N N 15 119.285 0.3 . 1 . . . A 41 TRP N . 19953 1 396 . 1 1 42 42 LYS H H 1 9.214 0.020 . 1 . . . A 42 LYS H . 19953 1 397 . 1 1 42 42 LYS HA H 1 4.590 0.020 . 1 . . . A 42 LYS HA . 19953 1 398 . 1 1 42 42 LYS HB2 H 1 1.472 0.020 . 1 . . . A 42 LYS HB2 . 19953 1 399 . 1 1 42 42 LYS HB3 H 1 1.472 0.020 . 1 . . . A 42 LYS HB3 . 19953 1 400 . 1 1 42 42 LYS HG2 H 1 1.364 0.020 . 1 . . . A 42 LYS HG2 . 19953 1 401 . 1 1 42 42 LYS HG3 H 1 1.364 0.020 . 1 . . . A 42 LYS HG3 . 19953 1 402 . 1 1 42 42 LYS HD2 H 1 1.902 0.020 . 1 . . . A 42 LYS HD2 . 19953 1 403 . 1 1 42 42 LYS HD3 H 1 1.902 0.020 . 1 . . . A 42 LYS HD3 . 19953 1 404 . 1 1 42 42 LYS HE2 H 1 2.828 0.020 . 1 . . . A 42 LYS HE2 . 19953 1 405 . 1 1 42 42 LYS HE3 H 1 2.828 0.020 . 1 . . . A 42 LYS HE3 . 19953 1 406 . 1 1 42 42 LYS C C 13 180.908 0.3 . 1 . . . A 42 LYS C . 19953 1 407 . 1 1 42 42 LYS CA C 13 54.579 0.3 . 1 . . . A 42 LYS CA . 19953 1 408 . 1 1 42 42 LYS CB C 13 34.870 0.3 . 1 . . . A 42 LYS CB . 19953 1 409 . 1 1 42 42 LYS CG C 13 24.322 0.3 . 1 . . . A 42 LYS CG . 19953 1 410 . 1 1 42 42 LYS CD C 13 28.924 0.3 . 1 . . . A 42 LYS CD . 19953 1 411 . 1 1 42 42 LYS N N 15 125.849 0.3 . 1 . . . A 42 LYS N . 19953 1 412 . 1 1 43 43 VAL H H 1 8.344 0.020 . 1 . . . A 43 VAL H . 19953 1 413 . 1 1 43 43 VAL HA H 1 4.606 0.020 . 1 . . . A 43 VAL HA . 19953 1 414 . 1 1 43 43 VAL HB H 1 2.158 0.020 . 1 . . . A 43 VAL HB . 19953 1 415 . 1 1 43 43 VAL HG11 H 1 0.839 0.020 . 1 . . . A 43 VAL HG11 . 19953 1 416 . 1 1 43 43 VAL HG12 H 1 0.839 0.020 . 1 . . . A 43 VAL HG12 . 19953 1 417 . 1 1 43 43 VAL HG13 H 1 0.839 0.020 . 1 . . . A 43 VAL HG13 . 19953 1 418 . 1 1 43 43 VAL HG21 H 1 0.839 0.020 . 1 . . . A 43 VAL HG21 . 19953 1 419 . 1 1 43 43 VAL HG22 H 1 0.839 0.020 . 1 . . . A 43 VAL HG22 . 19953 1 420 . 1 1 43 43 VAL HG23 H 1 0.839 0.020 . 1 . . . A 43 VAL HG23 . 19953 1 421 . 1 1 43 43 VAL C C 13 179.554 0.3 . 1 . . . A 43 VAL C . 19953 1 422 . 1 1 43 43 VAL CA C 13 62.006 0.3 . 1 . . . A 43 VAL CA . 19953 1 423 . 1 1 43 43 VAL CB C 13 32.643 0.3 . 1 . . . A 43 VAL CB . 19953 1 424 . 1 1 43 43 VAL CG1 C 13 21.050 0.3 . 1 . . . A 43 VAL CG1 . 19953 1 425 . 1 1 43 43 VAL N N 15 124.313 0.3 . 1 . . . A 43 VAL N . 19953 1 426 . 1 1 44 44 LEU H H 1 8.523 0.020 . 1 . . . A 44 LEU H . 19953 1 427 . 1 1 44 44 LEU HA H 1 4.524 0.020 . 1 . . . A 44 LEU HA . 19953 1 428 . 1 1 44 44 LEU HB2 H 1 1.423 0.020 . 1 . . . A 44 LEU HB2 . 19953 1 429 . 1 1 44 44 LEU HB3 H 1 1.423 0.020 . 1 . . . A 44 LEU HB3 . 19953 1 430 . 1 1 44 44 LEU HG H 1 1.590 0.020 . 1 . . . A 44 LEU HG . 19953 1 431 . 1 1 44 44 LEU HD11 H 1 1.099 0.020 . 1 . . . A 44 LEU HD11 . 19953 1 432 . 1 1 44 44 LEU HD12 H 1 1.099 0.020 . 1 . . . A 44 LEU HD12 . 19953 1 433 . 1 1 44 44 LEU HD13 H 1 1.099 0.020 . 1 . . . A 44 LEU HD13 . 19953 1 434 . 1 1 44 44 LEU HD21 H 1 0.930 0.020 . 1 . . . A 44 LEU HD21 . 19953 1 435 . 1 1 44 44 LEU HD22 H 1 0.930 0.020 . 1 . . . A 44 LEU HD22 . 19953 1 436 . 1 1 44 44 LEU HD23 H 1 0.930 0.020 . 1 . . . A 44 LEU HD23 . 19953 1 437 . 1 1 44 44 LEU C C 13 178.913 0.3 . 1 . . . A 44 LEU C . 19953 1 438 . 1 1 44 44 LEU CA C 13 54.379 0.3 . 1 . . . A 44 LEU CA . 19953 1 439 . 1 1 44 44 LEU CB C 13 42.451 0.3 . 1 . . . A 44 LEU CB . 19953 1 440 . 1 1 44 44 LEU CG C 13 26.873 0.3 . 1 . . . A 44 LEU CG . 19953 1 441 . 1 1 44 44 LEU CD1 C 13 25.059 0.3 . 1 . . . A 44 LEU CD1 . 19953 1 442 . 1 1 44 44 LEU N N 15 122.206 0.3 . 1 . . . A 44 LEU N . 19953 1 443 . 1 1 45 45 SER H H 1 8.712 0.020 . 1 . . . A 45 SER H . 19953 1 444 . 1 1 45 45 SER HA H 1 4.953 0.020 . 1 . . . A 45 SER HA . 19953 1 445 . 1 1 45 45 SER HB2 H 1 3.872 0.020 . 1 . . . A 45 SER HB2 . 19953 1 446 . 1 1 45 45 SER HB3 H 1 3.872 0.020 . 1 . . . A 45 SER HB3 . 19953 1 447 . 1 1 45 45 SER C C 13 181.717 0.3 . 1 . . . A 45 SER C . 19953 1 448 . 1 1 45 45 SER CA C 13 55.886 0.3 . 1 . . . A 45 SER CA . 19953 1 449 . 1 1 45 45 SER CB C 13 64.530 0.3 . 1 . . . A 45 SER CB . 19953 1 450 . 1 1 45 45 SER N N 15 118.360 0.3 . 1 . . . A 45 SER N . 19953 1 451 . 1 1 46 46 PRO HA H 1 4.311 0.020 . 1 . . . A 46 PRO HA . 19953 1 452 . 1 1 46 46 PRO HB2 H 1 2.375 0.020 . 2 . . . A 46 PRO HB2 . 19953 1 453 . 1 1 46 46 PRO HB3 H 1 2.014 0.020 . 2 . . . A 46 PRO HB3 . 19953 1 454 . 1 1 46 46 PRO C C 13 178.695 0.3 . 1 . . . A 46 PRO C . 19953 1 455 . 1 1 46 46 PRO CA C 13 64.638 0.3 . 1 . . . A 46 PRO CA . 19953 1 456 . 1 1 46 46 PRO CB C 13 31.898 0.3 . 1 . . . A 46 PRO CB . 19953 1 457 . 1 1 46 46 PRO CG C 13 27.665 0.3 . 1 . . . A 46 PRO CG . 19953 1 458 . 1 1 47 47 GLN H H 1 8.176 0.020 . 1 . . . A 47 GLN H . 19953 1 459 . 1 1 47 47 GLN HA H 1 4.270 0.020 . 1 . . . A 47 GLN HA . 19953 1 460 . 1 1 47 47 GLN HB2 H 1 2.034 0.020 . 1 . . . A 47 GLN HB2 . 19953 1 461 . 1 1 47 47 GLN HB3 H 1 2.034 0.020 . 1 . . . A 47 GLN HB3 . 19953 1 462 . 1 1 47 47 GLN HG2 H 1 2.297 0.020 . 1 . . . A 47 GLN HG2 . 19953 1 463 . 1 1 47 47 GLN HG3 H 1 2.297 0.020 . 1 . . . A 47 GLN HG3 . 19953 1 464 . 1 1 47 47 GLN HE21 H 1 7.466 0.020 . 1 . . . A 47 GLN HE21 . 19953 1 465 . 1 1 47 47 GLN HE22 H 1 6.815 0.020 . 1 . . . A 47 GLN HE22 . 19953 1 466 . 1 1 47 47 GLN C C 13 179.055 0.3 . 1 . . . A 47 GLN C . 19953 1 467 . 1 1 47 47 GLN CA C 13 56.809 0.3 . 1 . . . A 47 GLN CA . 19953 1 468 . 1 1 47 47 GLN CB C 13 29.157 0.3 . 1 . . . A 47 GLN CB . 19953 1 469 . 1 1 47 47 GLN CG C 13 34.357 0.3 . 1 . . . A 47 GLN CG . 19953 1 470 . 1 1 47 47 GLN N N 15 116.933 0.3 . 1 . . . A 47 GLN N . 19953 1 471 . 1 1 48 48 GLY H H 1 8.009 0.020 . 1 . . . A 48 GLY H . 19953 1 472 . 1 1 48 48 GLY HA2 H 1 4.015 0.020 . 1 . . . A 48 GLY HA2 . 19953 1 473 . 1 1 48 48 GLY HA3 H 1 4.015 0.020 . 1 . . . A 48 GLY HA3 . 19953 1 474 . 1 1 48 48 GLY C C 13 181.200 0.3 . 1 . . . A 48 GLY C . 19953 1 475 . 1 1 48 48 GLY CA C 13 45.669 0.3 . 1 . . . A 48 GLY CA . 19953 1 476 . 1 1 48 48 GLY N N 15 108.903 0.3 . 1 . . . A 48 GLY N . 19953 1 477 . 1 1 49 49 GLY H H 1 9.061 0.020 . 1 . . . A 49 GLY H . 19953 1 478 . 1 1 49 49 GLY HA2 H 1 4.005 0.020 . 1 . . . A 49 GLY HA2 . 19953 1 479 . 1 1 49 49 GLY HA3 H 1 4.005 0.020 . 1 . . . A 49 GLY HA3 . 19953 1 480 . 1 1 49 49 GLY C C 13 181.183 0.3 . 1 . . . A 49 GLY C . 19953 1 481 . 1 1 49 49 GLY N N 15 110.474 0.3 . 1 . . . A 49 GLY N . 19953 1 482 . 1 1 50 50 GLY H H 1 9.001 0.020 . 1 . . . A 50 GLY H . 19953 1 483 . 1 1 50 50 GLY HA2 H 1 3.983 0.020 . 1 . . . A 50 GLY HA2 . 19953 1 484 . 1 1 50 50 GLY HA3 H 1 3.983 0.020 . 1 . . . A 50 GLY HA3 . 19953 1 485 . 1 1 50 50 GLY C C 13 180.911 0.3 . 1 . . . A 50 GLY C . 19953 1 486 . 1 1 50 50 GLY CA C 13 45.160 0.3 . 1 . . . A 50 GLY CA . 19953 1 487 . 1 1 50 50 GLY N N 15 110.287 0.3 . 1 . . . A 50 GLY N . 19953 1 488 . 1 1 51 51 PRO HA H 1 4.179 0.020 . 1 . . . A 51 PRO HA . 19953 1 489 . 1 1 51 51 PRO HB2 H 1 2.063 0.020 . 2 . . . A 51 PRO HB2 . 19953 1 490 . 1 1 51 51 PRO HB3 H 1 1.369 0.020 . 2 . . . A 51 PRO HB3 . 19953 1 491 . 1 1 51 51 PRO C C 13 177.388 0.3 . 1 . . . A 51 PRO C . 19953 1 492 . 1 1 51 51 PRO CA C 13 64.638 0.3 . 1 . . . A 51 PRO CA . 19953 1 493 . 1 1 51 51 PRO CB C 13 31.610 0.3 . 1 . . . A 51 PRO CB . 19953 1 494 . 1 1 52 52 TRP H H 1 8.474 0.020 . 1 . . . A 52 TRP H . 19953 1 495 . 1 1 52 52 TRP HA H 1 4.393 0.020 . 1 . . . A 52 TRP HA . 19953 1 496 . 1 1 52 52 TRP HB2 H 1 3.409 0.020 . 2 . . . A 52 TRP HB2 . 19953 1 497 . 1 1 52 52 TRP HB3 H 1 3.150 0.020 . 2 . . . A 52 TRP HB3 . 19953 1 498 . 1 1 52 52 TRP C C 13 178.913 0.3 . 1 . . . A 52 TRP C . 19953 1 499 . 1 1 52 52 TRP CA C 13 58.686 0.3 . 1 . . . A 52 TRP CA . 19953 1 500 . 1 1 52 52 TRP CB C 13 28.435 0.3 . 1 . . . A 52 TRP CB . 19953 1 501 . 1 1 52 52 TRP N N 15 118.198 0.3 . 1 . . . A 52 TRP N . 19953 1 502 . 1 1 53 53 ASP H H 1 7.734 0.020 . 1 . . . A 53 ASP H . 19953 1 503 . 1 1 53 53 ASP HA H 1 4.328 0.020 . 1 . . . A 53 ASP HA . 19953 1 504 . 1 1 53 53 ASP HB2 H 1 2.645 0.020 . 2 . . . A 53 ASP HB2 . 19953 1 505 . 1 1 53 53 ASP HB3 H 1 2.519 0.020 . 2 . . . A 53 ASP HB3 . 19953 1 506 . 1 1 53 53 ASP C C 13 179.216 0.3 . 1 . . . A 53 ASP C . 19953 1 507 . 1 1 53 53 ASP CB C 13 40.589 0.3 . 1 . . . A 53 ASP CB . 19953 1 508 . 1 1 53 53 ASP N N 15 120.269 0.3 . 1 . . . A 53 ASP N . 19953 1 509 . 1 1 54 54 SER H H 1 7.758 0.020 . 1 . . . A 54 SER H . 19953 1 510 . 1 1 54 54 SER HA H 1 4.179 0.020 . 1 . . . A 54 SER HA . 19953 1 511 . 1 1 54 54 SER HB2 H 1 3.736 0.020 . 1 . . . A 54 SER HB2 . 19953 1 512 . 1 1 54 54 SER HB3 H 1 3.736 0.020 . 1 . . . A 54 SER HB3 . 19953 1 513 . 1 1 54 54 SER C C 13 181.590 0.3 . 1 . . . A 54 SER C . 19953 1 514 . 1 1 54 54 SER CA C 13 59.705 0.3 . 1 . . . A 54 SER CA . 19953 1 515 . 1 1 54 54 SER CB C 13 63.402 0.3 . 1 . . . A 54 SER CB . 19953 1 516 . 1 1 54 54 SER N N 15 110.519 0.3 . 1 . . . A 54 SER N . 19953 1 517 . 1 1 55 55 VAL H H 1 7.805 0.020 . 1 . . . A 55 VAL H . 19953 1 518 . 1 1 55 55 VAL HA H 1 4.343 0.020 . 1 . . . A 55 VAL HA . 19953 1 519 . 1 1 55 55 VAL HB H 1 1.915 0.020 . 1 . . . A 55 VAL HB . 19953 1 520 . 1 1 55 55 VAL HG11 H 1 0.854 0.020 . 1 . . . A 55 VAL HG11 . 19953 1 521 . 1 1 55 55 VAL HG12 H 1 0.854 0.020 . 1 . . . A 55 VAL HG12 . 19953 1 522 . 1 1 55 55 VAL HG13 H 1 0.854 0.020 . 1 . . . A 55 VAL HG13 . 19953 1 523 . 1 1 55 55 VAL HG21 H 1 0.854 0.020 . 1 . . . A 55 VAL HG21 . 19953 1 524 . 1 1 55 55 VAL HG22 H 1 0.854 0.020 . 1 . . . A 55 VAL HG22 . 19953 1 525 . 1 1 55 55 VAL HG23 H 1 0.854 0.020 . 1 . . . A 55 VAL HG23 . 19953 1 526 . 1 1 55 55 VAL C C 13 180.908 0.3 . 1 . . . A 55 VAL C . 19953 1 527 . 1 1 55 55 VAL CA C 13 63.429 0.3 . 1 . . . A 55 VAL CA . 19953 1 528 . 1 1 55 55 VAL CB C 13 33.605 0.3 . 1 . . . A 55 VAL CB . 19953 1 529 . 1 1 55 55 VAL CG1 C 13 21.365 0.3 . 1 . . . A 55 VAL CG1 . 19953 1 530 . 1 1 55 55 VAL CG2 C 13 20.735 0.3 . 1 . . . A 55 VAL CG2 . 19953 1 531 . 1 1 55 55 VAL N N 15 119.941 0.3 . 1 . . . A 55 VAL N . 19953 1 532 . 1 1 56 56 ALA H H 1 8.195 0.020 . 1 . . . A 56 ALA H . 19953 1 533 . 1 1 56 56 ALA HA H 1 4.718 0.020 . 1 . . . A 56 ALA HA . 19953 1 534 . 1 1 56 56 ALA HB1 H 1 1.044 0.020 . 1 . . . A 56 ALA HB1 . 19953 1 535 . 1 1 56 56 ALA HB2 H 1 1.044 0.020 . 1 . . . A 56 ALA HB2 . 19953 1 536 . 1 1 56 56 ALA HB3 H 1 1.044 0.020 . 1 . . . A 56 ALA HB3 . 19953 1 537 . 1 1 56 56 ALA C C 13 181.406 0.3 . 1 . . . A 56 ALA C . 19953 1 538 . 1 1 56 56 ALA CA C 13 51.875 0.3 . 1 . . . A 56 ALA CA . 19953 1 539 . 1 1 56 56 ALA CB C 13 19.794 0.3 . 1 . . . A 56 ALA CB . 19953 1 540 . 1 1 56 56 ALA N N 15 120.796 0.3 . 1 . . . A 56 ALA N . 19953 1 541 . 1 1 57 57 ARG H H 1 8.854 0.020 . 1 . . . A 57 ARG H . 19953 1 542 . 1 1 57 57 ARG HA H 1 4.606 0.020 . 1 . . . A 57 ARG HA . 19953 1 543 . 1 1 57 57 ARG HB2 H 1 1.751 0.020 . 1 . . . A 57 ARG HB2 . 19953 1 544 . 1 1 57 57 ARG HB3 H 1 1.751 0.020 . 1 . . . A 57 ARG HB3 . 19953 1 545 . 1 1 57 57 ARG HG2 H 1 1.358 0.020 . 1 . . . A 57 ARG HG2 . 19953 1 546 . 1 1 57 57 ARG HG3 H 1 1.358 0.020 . 1 . . . A 57 ARG HG3 . 19953 1 547 . 1 1 57 57 ARG HD2 H 1 3.091 0.020 . 1 . . . A 57 ARG HD2 . 19953 1 548 . 1 1 57 57 ARG HD3 H 1 3.091 0.020 . 1 . . . A 57 ARG HD3 . 19953 1 549 . 1 1 57 57 ARG C C 13 181.780 0.3 . 1 . . . A 57 ARG C . 19953 1 550 . 1 1 57 57 ARG CA C 13 54.071 0.3 . 1 . . . A 57 ARG CA . 19953 1 551 . 1 1 57 57 ARG CB C 13 34.070 0.3 . 1 . . . A 57 ARG CB . 19953 1 552 . 1 1 57 57 ARG CG C 13 28.350 0.3 . 1 . . . A 57 ARG CG . 19953 1 553 . 1 1 57 57 ARG CD C 13 42.982 0.3 . 1 . . . A 57 ARG CD . 19953 1 554 . 1 1 57 57 ARG N N 15 118.535 0.3 . 1 . . . A 57 ARG N . 19953 1 555 . 1 1 58 58 VAL H H 1 8.594 0.020 . 1 . . . A 58 VAL H . 19953 1 556 . 1 1 58 58 VAL HA H 1 4.229 0.020 . 1 . . . A 58 VAL HA . 19953 1 557 . 1 1 58 58 VAL HB H 1 1.833 0.020 . 1 . . . A 58 VAL HB . 19953 1 558 . 1 1 58 58 VAL HG11 H 1 0.964 0.020 . 1 . . . A 58 VAL HG11 . 19953 1 559 . 1 1 58 58 VAL HG12 H 1 0.964 0.020 . 1 . . . A 58 VAL HG12 . 19953 1 560 . 1 1 58 58 VAL HG13 H 1 0.964 0.020 . 1 . . . A 58 VAL HG13 . 19953 1 561 . 1 1 58 58 VAL HG21 H 1 0.964 0.020 . 1 . . . A 58 VAL HG21 . 19953 1 562 . 1 1 58 58 VAL HG22 H 1 0.964 0.020 . 1 . . . A 58 VAL HG22 . 19953 1 563 . 1 1 58 58 VAL HG23 H 1 0.964 0.020 . 1 . . . A 58 VAL HG23 . 19953 1 564 . 1 1 58 58 VAL C C 13 178.859 0.3 . 1 . . . A 58 VAL C . 19953 1 565 . 1 1 58 58 VAL CA C 13 62.727 0.3 . 1 . . . A 58 VAL CA . 19953 1 566 . 1 1 58 58 VAL CB C 13 31.898 0.3 . 1 . . . A 58 VAL CB . 19953 1 567 . 1 1 58 58 VAL CG1 C 13 21.752 0.3 . 1 . . . A 58 VAL CG1 . 19953 1 568 . 1 1 58 58 VAL N N 15 123.786 0.3 . 1 . . . A 58 VAL N . 19953 1 569 . 1 1 59 59 LEU H H 1 9.275 0.020 . 1 . . . A 59 LEU H . 19953 1 570 . 1 1 59 59 LEU HA H 1 4.255 0.020 . 1 . . . A 59 LEU HA . 19953 1 571 . 1 1 59 59 LEU HB2 H 1 1.731 0.020 . 1 . . . A 59 LEU HB2 . 19953 1 572 . 1 1 59 59 LEU HB3 H 1 1.731 0.020 . 1 . . . A 59 LEU HB3 . 19953 1 573 . 1 1 59 59 LEU HG H 1 1.506 0.020 . 1 . . . A 59 LEU HG . 19953 1 574 . 1 1 59 59 LEU HD11 H 1 1.037 0.020 . 1 . . . A 59 LEU HD11 . 19953 1 575 . 1 1 59 59 LEU HD12 H 1 1.037 0.020 . 1 . . . A 59 LEU HD12 . 19953 1 576 . 1 1 59 59 LEU HD13 H 1 1.037 0.020 . 1 . . . A 59 LEU HD13 . 19953 1 577 . 1 1 59 59 LEU HD21 H 1 0.961 0.020 . 1 . . . A 59 LEU HD21 . 19953 1 578 . 1 1 59 59 LEU HD22 H 1 0.961 0.020 . 1 . . . A 59 LEU HD22 . 19953 1 579 . 1 1 59 59 LEU HD23 H 1 0.961 0.020 . 1 . . . A 59 LEU HD23 . 19953 1 580 . 1 1 59 59 LEU C C 13 178.895 0.3 . 1 . . . A 59 LEU C . 19953 1 581 . 1 1 59 59 LEU CA C 13 54.012 0.3 . 1 . . . A 59 LEU CA . 19953 1 582 . 1 1 59 59 LEU CB C 13 38.995 0.3 . 1 . . . A 59 LEU CB . 19953 1 583 . 1 1 59 59 LEU CG C 13 26.038 0.3 . 1 . . . A 59 LEU CG . 19953 1 584 . 1 1 59 59 LEU CD1 C 13 24.279 0.3 . 1 . . . A 59 LEU CD1 . 19953 1 585 . 1 1 59 59 LEU CD2 C 13 23.334 0.3 . 1 . . . A 59 LEU CD2 . 19953 1 586 . 1 1 59 59 LEU N N 15 129.460 0.3 . 1 . . . A 59 LEU N . 19953 1 587 . 1 1 60 60 PRO HA H 1 4.270 0.020 . 1 . . . A 60 PRO HA . 19953 1 588 . 1 1 60 60 PRO HB2 H 1 2.299 0.020 . 2 . . . A 60 PRO HB2 . 19953 1 589 . 1 1 60 60 PRO HB3 H 1 1.843 0.020 . 2 . . . A 60 PRO HB3 . 19953 1 590 . 1 1 60 60 PRO C C 13 179.442 0.3 . 1 . . . A 60 PRO C . 19953 1 591 . 1 1 60 60 PRO CA C 13 65.933 0.3 . 1 . . . A 60 PRO CA . 19953 1 592 . 1 1 61 61 ASN H H 1 7.248 0.020 . 1 . . . A 61 ASN H . 19953 1 593 . 1 1 61 61 ASN HA H 1 4.461 0.020 . 1 . . . A 61 ASN HA . 19953 1 594 . 1 1 61 61 ASN HB2 H 1 3.146 0.020 . 2 . . . A 61 ASN HB2 . 19953 1 595 . 1 1 61 61 ASN HB3 H 1 2.661 0.020 . 2 . . . A 61 ASN HB3 . 19953 1 596 . 1 1 61 61 ASN HD21 H 1 6.496 0.020 . 1 . . . A 61 ASN HD21 . 19953 1 597 . 1 1 61 61 ASN HD22 H 1 7.360 0.020 . 1 . . . A 61 ASN HD22 . 19953 1 598 . 1 1 61 61 ASN C C 13 179.570 0.3 . 1 . . . A 61 ASN C . 19953 1 599 . 1 1 61 61 ASN CA C 13 52.242 0.3 . 1 . . . A 61 ASN CA . 19953 1 600 . 1 1 61 61 ASN CB C 13 37.532 0.3 . 1 . . . A 61 ASN CB . 19953 1 601 . 1 1 61 61 ASN N N 15 109.938 0.3 . 1 . . . A 61 ASN N . 19953 1 602 . 1 1 62 62 GLY H H 1 8.504 0.020 . 1 . . . A 62 GLY H . 19953 1 603 . 1 1 62 62 GLY HA2 H 1 4.103 0.020 . 1 . . . A 62 GLY HA2 . 19953 1 604 . 1 1 62 62 GLY HA3 H 1 4.103 0.020 . 1 . . . A 62 GLY HA3 . 19953 1 605 . 1 1 62 62 GLY C C 13 182.796 0.3 . 1 . . . A 62 GLY C . 19953 1 606 . 1 1 62 62 GLY CA C 13 45.530 0.3 . 1 . . . A 62 GLY CA . 19953 1 607 . 1 1 62 62 GLY N N 15 108.629 0.3 . 1 . . . A 62 GLY N . 19953 1 608 . 1 1 63 63 SER H H 1 7.691 0.020 . 1 . . . A 63 SER H . 19953 1 609 . 1 1 63 63 SER HA H 1 4.754 0.020 . 1 . . . A 63 SER HA . 19953 1 610 . 1 1 63 63 SER HB2 H 1 3.611 0.020 . 1 . . . A 63 SER HB2 . 19953 1 611 . 1 1 63 63 SER HB3 H 1 3.611 0.020 . 1 . . . A 63 SER HB3 . 19953 1 612 . 1 1 63 63 SER C C 13 184.665 0.3 . 1 . . . A 63 SER C . 19953 1 613 . 1 1 63 63 SER CA C 13 59.488 0.3 . 1 . . . A 63 SER CA . 19953 1 614 . 1 1 63 63 SER CB C 13 63.484 0.3 . 1 . . . A 63 SER CB . 19953 1 615 . 1 1 63 63 SER N N 15 115.130 0.3 . 1 . . . A 63 SER N . 19953 1 616 . 1 1 64 64 LEU H H 1 8.676 0.020 . 1 . . . A 64 LEU H . 19953 1 617 . 1 1 64 64 LEU HA H 1 4.149 0.020 . 1 . . . A 64 LEU HA . 19953 1 618 . 1 1 64 64 LEU HB2 H 1 1.947 0.020 . 1 . . . A 64 LEU HB2 . 19953 1 619 . 1 1 64 64 LEU HB3 H 1 1.947 0.020 . 1 . . . A 64 LEU HB3 . 19953 1 620 . 1 1 64 64 LEU HG H 1 1.441 0.020 . 1 . . . A 64 LEU HG . 19953 1 621 . 1 1 64 64 LEU HD11 H 1 0.794 0.020 . 1 . . . A 64 LEU HD11 . 19953 1 622 . 1 1 64 64 LEU HD12 H 1 0.794 0.020 . 1 . . . A 64 LEU HD12 . 19953 1 623 . 1 1 64 64 LEU HD13 H 1 0.794 0.020 . 1 . . . A 64 LEU HD13 . 19953 1 624 . 1 1 64 64 LEU HD21 H 1 1.006 0.020 . 1 . . . A 64 LEU HD21 . 19953 1 625 . 1 1 64 64 LEU HD22 H 1 1.006 0.020 . 1 . . . A 64 LEU HD22 . 19953 1 626 . 1 1 64 64 LEU HD23 H 1 1.006 0.020 . 1 . . . A 64 LEU HD23 . 19953 1 627 . 1 1 64 64 LEU CA C 13 53.611 0.3 . 1 . . . A 64 LEU CA . 19953 1 628 . 1 1 64 64 LEU CB C 13 41.752 0.3 . 1 . . . A 64 LEU CB . 19953 1 629 . 1 1 64 64 LEU CG C 13 25.611 0.3 . 1 . . . A 64 LEU CG . 19953 1 630 . 1 1 64 64 LEU CD1 C 13 24.357 0.3 . 1 . . . A 64 LEU CD1 . 19953 1 631 . 1 1 64 64 LEU CD2 C 13 23.806 0.3 . 1 . . . A 64 LEU CD2 . 19953 1 632 . 1 1 64 64 LEU N N 15 123.759 0.3 . 1 . . . A 64 LEU N . 19953 1 633 . 1 1 65 65 PHE H H 1 8.960 0.020 . 1 . . . A 65 PHE H . 19953 1 634 . 1 1 65 65 PHE HA H 1 5.262 0.020 . 1 . . . A 65 PHE HA . 19953 1 635 . 1 1 65 65 PHE HB2 H 1 2.801 0.020 . 2 . . . A 65 PHE HB2 . 19953 1 636 . 1 1 65 65 PHE HB3 H 1 2.612 0.020 . 2 . . . A 65 PHE HB3 . 19953 1 637 . 1 1 65 65 PHE C C 13 182.528 0.3 . 1 . . . A 65 PHE C . 19953 1 638 . 1 1 65 65 PHE CA C 13 54.231 0.3 . 1 . . . A 65 PHE CA . 19953 1 639 . 1 1 65 65 PHE CB C 13 42.136 0.3 . 1 . . . A 65 PHE CB . 19953 1 640 . 1 1 65 65 PHE N N 15 126.342 0.3 . 1 . . . A 65 PHE N . 19953 1 641 . 1 1 66 66 LEU H H 1 8.755 0.020 . 1 . . . A 66 LEU H . 19953 1 642 . 1 1 66 66 LEU HA H 1 4.437 0.020 . 1 . . . A 66 LEU HA . 19953 1 643 . 1 1 66 66 LEU HB2 H 1 1.524 0.020 . 1 . . . A 66 LEU HB2 . 19953 1 644 . 1 1 66 66 LEU HB3 H 1 1.524 0.020 . 1 . . . A 66 LEU HB3 . 19953 1 645 . 1 1 66 66 LEU HG H 1 1.354 0.020 . 1 . . . A 66 LEU HG . 19953 1 646 . 1 1 66 66 LEU HD11 H 1 1.021 0.020 . 1 . . . A 66 LEU HD11 . 19953 1 647 . 1 1 66 66 LEU HD12 H 1 1.021 0.020 . 1 . . . A 66 LEU HD12 . 19953 1 648 . 1 1 66 66 LEU HD13 H 1 1.021 0.020 . 1 . . . A 66 LEU HD13 . 19953 1 649 . 1 1 66 66 LEU HD21 H 1 0.930 0.020 . 1 . . . A 66 LEU HD21 . 19953 1 650 . 1 1 66 66 LEU HD22 H 1 0.930 0.020 . 1 . . . A 66 LEU HD22 . 19953 1 651 . 1 1 66 66 LEU HD23 H 1 0.930 0.020 . 1 . . . A 66 LEU HD23 . 19953 1 652 . 1 1 66 66 LEU CA C 13 52.175 0.3 . 1 . . . A 66 LEU CA . 19953 1 653 . 1 1 66 66 LEU CB C 13 38.464 0.3 . 1 . . . A 66 LEU CB . 19953 1 654 . 1 1 66 66 LEU CG C 13 26.001 0.3 . 1 . . . A 66 LEU CG . 19953 1 655 . 1 1 66 66 LEU CD1 C 13 24.672 0.3 . 1 . . . A 66 LEU CD1 . 19953 1 656 . 1 1 66 66 LEU CD2 C 13 23.964 0.3 . 1 . . . A 66 LEU CD2 . 19953 1 657 . 1 1 66 66 LEU N N 15 130.155 0.3 . 1 . . . A 66 LEU N . 19953 1 658 . 1 1 67 67 PRO HA H 1 3.338 0.020 . 1 . . . A 67 PRO HA . 19953 1 659 . 1 1 67 67 PRO HB2 H 1 1.932 0.020 . 2 . . . A 67 PRO HB2 . 19953 1 660 . 1 1 67 67 PRO HB3 H 1 1.424 0.020 . 2 . . . A 67 PRO HB3 . 19953 1 661 . 1 1 67 67 PRO C C 13 179.136 0.3 . 1 . . . A 67 PRO C . 19953 1 662 . 1 1 67 67 PRO CA C 13 63.830 0.3 . 1 . . . A 67 PRO CA . 19953 1 663 . 1 1 67 67 PRO CB C 13 31.922 0.3 . 1 . . . A 67 PRO CB . 19953 1 664 . 1 1 68 68 ALA H H 1 7.440 0.020 . 1 . . . A 68 ALA H . 19953 1 665 . 1 1 68 68 ALA HA H 1 3.517 0.020 . 1 . . . A 68 ALA HA . 19953 1 666 . 1 1 68 68 ALA HB1 H 1 0.898 0.020 . 1 . . . A 68 ALA HB1 . 19953 1 667 . 1 1 68 68 ALA HB2 H 1 0.898 0.020 . 1 . . . A 68 ALA HB2 . 19953 1 668 . 1 1 68 68 ALA HB3 H 1 0.898 0.020 . 1 . . . A 68 ALA HB3 . 19953 1 669 . 1 1 68 68 ALA C C 13 180.587 0.3 . 1 . . . A 68 ALA C . 19953 1 670 . 1 1 68 68 ALA CA C 13 51.855 0.3 . 1 . . . A 68 ALA CA . 19953 1 671 . 1 1 68 68 ALA CB C 13 19.171 0.3 . 1 . . . A 68 ALA CB . 19953 1 672 . 1 1 68 68 ALA N N 15 116.300 0.3 . 1 . . . A 68 ALA N . 19953 1 673 . 1 1 69 69 VAL H H 1 7.993 0.020 . 1 . . . A 69 VAL H . 19953 1 674 . 1 1 69 69 VAL HA H 1 3.593 0.020 . 1 . . . A 69 VAL HA . 19953 1 675 . 1 1 69 69 VAL HB H 1 1.901 0.020 . 1 . . . A 69 VAL HB . 19953 1 676 . 1 1 69 69 VAL HG11 H 1 1.166 0.020 . 1 . . . A 69 VAL HG11 . 19953 1 677 . 1 1 69 69 VAL HG12 H 1 1.166 0.020 . 1 . . . A 69 VAL HG12 . 19953 1 678 . 1 1 69 69 VAL HG13 H 1 1.166 0.020 . 1 . . . A 69 VAL HG13 . 19953 1 679 . 1 1 69 69 VAL HG21 H 1 1.249 0.020 . 1 . . . A 69 VAL HG21 . 19953 1 680 . 1 1 69 69 VAL HG22 H 1 1.249 0.020 . 1 . . . A 69 VAL HG22 . 19953 1 681 . 1 1 69 69 VAL HG23 H 1 1.249 0.020 . 1 . . . A 69 VAL HG23 . 19953 1 682 . 1 1 69 69 VAL C C 13 179.501 0.3 . 1 . . . A 69 VAL C . 19953 1 683 . 1 1 69 69 VAL CA C 13 64.178 0.3 . 1 . . . A 69 VAL CA . 19953 1 684 . 1 1 69 69 VAL CB C 13 32.208 0.3 . 1 . . . A 69 VAL CB . 19953 1 685 . 1 1 69 69 VAL CG1 C 13 21.431 0.3 . 1 . . . A 69 VAL CG1 . 19953 1 686 . 1 1 69 69 VAL CG2 C 13 20.893 0.3 . 1 . . . A 69 VAL CG2 . 19953 1 687 . 1 1 69 69 VAL N N 15 125.447 0.3 . 1 . . . A 69 VAL N . 19953 1 688 . 1 1 70 70 GLY H H 1 9.822 0.020 . 1 . . . A 70 GLY H . 19953 1 689 . 1 1 70 70 GLY HA2 H 1 3.997 0.020 . 1 . . . A 70 GLY HA2 . 19953 1 690 . 1 1 70 70 GLY HA3 H 1 3.997 0.020 . 1 . . . A 70 GLY HA3 . 19953 1 691 . 1 1 70 70 GLY C C 13 181.353 0.3 . 1 . . . A 70 GLY C . 19953 1 692 . 1 1 70 70 GLY CA C 13 43.282 0.3 . 1 . . . A 70 GLY CA . 19953 1 693 . 1 1 70 70 GLY N N 15 116.929 0.3 . 1 . . . A 70 GLY N . 19953 1 694 . 1 1 71 71 ILE H H 1 8.566 0.020 . 1 . . . A 71 ILE H . 19953 1 695 . 1 1 71 71 ILE HA H 1 3.696 0.020 . 1 . . . A 71 ILE HA . 19953 1 696 . 1 1 71 71 ILE HB H 1 1.681 0.020 . 1 . . . A 71 ILE HB . 19953 1 697 . 1 1 71 71 ILE HG12 H 1 1.401 0.020 . 2 . . . A 71 ILE HG12 . 19953 1 698 . 1 1 71 71 ILE HG13 H 1 0.333 0.020 . 2 . . . A 71 ILE HG13 . 19953 1 699 . 1 1 71 71 ILE HD11 H 1 0.792 0.020 . 1 . . . A 71 ILE HD11 . 19953 1 700 . 1 1 71 71 ILE HD12 H 1 0.792 0.020 . 1 . . . A 71 ILE HD12 . 19953 1 701 . 1 1 71 71 ILE HD13 H 1 0.792 0.020 . 1 . . . A 71 ILE HD13 . 19953 1 702 . 1 1 71 71 ILE C C 13 177.839 0.3 . 1 . . . A 71 ILE C . 19953 1 703 . 1 1 71 71 ILE CA C 13 64.256 0.3 . 1 . . . A 71 ILE CA . 19953 1 704 . 1 1 71 71 ILE CB C 13 38.493 0.3 . 1 . . . A 71 ILE CB . 19953 1 705 . 1 1 71 71 ILE CG1 C 13 27.507 0.3 . 1 . . . A 71 ILE CG1 . 19953 1 706 . 1 1 71 71 ILE CG2 C 13 17.350 0.3 . 1 . . . A 71 ILE CG2 . 19953 1 707 . 1 1 71 71 ILE CD1 C 13 14.128 0.3 . 1 . . . A 71 ILE CD1 . 19953 1 708 . 1 1 71 71 ILE N N 15 118.740 0.3 . 1 . . . A 71 ILE N . 19953 1 709 . 1 1 72 72 GLN H H 1 8.640 0.020 . 1 . . . A 72 GLN H . 19953 1 710 . 1 1 72 72 GLN HA H 1 4.174 0.020 . 1 . . . A 72 GLN HA . 19953 1 711 . 1 1 72 72 GLN HB2 H 1 2.188 0.020 . 1 . . . A 72 GLN HB2 . 19953 1 712 . 1 1 72 72 GLN HB3 H 1 2.188 0.020 . 1 . . . A 72 GLN HB3 . 19953 1 713 . 1 1 72 72 GLN HG2 H 1 2.327 0.020 . 1 . . . A 72 GLN HG2 . 19953 1 714 . 1 1 72 72 GLN HG3 H 1 2.327 0.020 . 1 . . . A 72 GLN HG3 . 19953 1 715 . 1 1 72 72 GLN HE21 H 1 7.466 0.020 . 1 . . . A 72 GLN HE21 . 19953 1 716 . 1 1 72 72 GLN HE22 H 1 7.027 0.020 . 1 . . . A 72 GLN HE22 . 19953 1 717 . 1 1 72 72 GLN C C 13 180.690 0.3 . 1 . . . A 72 GLN C . 19953 1 718 . 1 1 72 72 GLN CA C 13 57.604 0.3 . 1 . . . A 72 GLN CA . 19953 1 719 . 1 1 72 72 GLN CB C 13 28.438 0.3 . 1 . . . A 72 GLN CB . 19953 1 720 . 1 1 72 72 GLN CG C 13 34.279 0.3 . 1 . . . A 72 GLN CG . 19953 1 721 . 1 1 72 72 GLN N N 15 116.978 0.3 . 1 . . . A 72 GLN N . 19953 1 722 . 1 1 73 73 ASP H H 1 7.746 0.020 . 1 . . . A 73 ASP H . 19953 1 723 . 1 1 73 73 ASP HA H 1 4.573 0.020 . 1 . . . A 73 ASP HA . 19953 1 724 . 1 1 73 73 ASP HB2 H 1 2.728 0.020 . 2 . . . A 73 ASP HB2 . 19953 1 725 . 1 1 73 73 ASP HB3 H 1 2.588 0.020 . 2 . . . A 73 ASP HB3 . 19953 1 726 . 1 1 73 73 ASP C C 13 182.643 0.3 . 1 . . . A 73 ASP C . 19953 1 727 . 1 1 73 73 ASP CA C 13 55.949 0.3 . 1 . . . A 73 ASP CA . 19953 1 728 . 1 1 73 73 ASP CB C 13 41.675 0.3 . 1 . . . A 73 ASP CB . 19953 1 729 . 1 1 73 73 ASP N N 15 116.362 0.3 . 1 . . . A 73 ASP N . 19953 1 730 . 1 1 74 74 GLU H H 1 6.614 0.020 . 1 . . . A 74 GLU H . 19953 1 731 . 1 1 74 74 GLU HA H 1 3.975 0.020 . 1 . . . A 74 GLU HA . 19953 1 732 . 1 1 74 74 GLU HB2 H 1 2.063 0.020 . 2 . . . A 74 GLU HB2 . 19953 1 733 . 1 1 74 74 GLU HB3 H 1 1.872 0.020 . 2 . . . A 74 GLU HB3 . 19953 1 734 . 1 1 74 74 GLU HG2 H 1 2.464 0.020 . 1 . . . A 74 GLU HG2 . 19953 1 735 . 1 1 74 74 GLU HG3 H 1 2.464 0.020 . 1 . . . A 74 GLU HG3 . 19953 1 736 . 1 1 74 74 GLU C C 13 178.212 0.3 . 1 . . . A 74 GLU C . 19953 1 737 . 1 1 74 74 GLU CA C 13 57.651 0.3 . 1 . . . A 74 GLU CA . 19953 1 738 . 1 1 74 74 GLU CB C 13 30.734 0.3 . 1 . . . A 74 GLU CB . 19953 1 739 . 1 1 74 74 GLU CG C 13 36.641 0.3 . 1 . . . A 74 GLU CG . 19953 1 740 . 1 1 74 74 GLU N N 15 113.012 0.3 . 1 . . . A 74 GLU N . 19953 1 741 . 1 1 75 75 GLY H H 1 8.166 0.020 . 1 . . . A 75 GLY H . 19953 1 742 . 1 1 75 75 GLY HA2 H 1 4.524 0.020 . 2 . . . A 75 GLY HA2 . 19953 1 743 . 1 1 75 75 GLY HA3 H 1 3.720 0.020 . 2 . . . A 75 GLY HA3 . 19953 1 744 . 1 1 75 75 GLY C C 13 184.569 0.3 . 1 . . . A 75 GLY C . 19953 1 745 . 1 1 75 75 GLY CA C 13 45.160 0.3 . 1 . . . A 75 GLY CA . 19953 1 746 . 1 1 75 75 GLY N N 15 110.613 0.3 . 1 . . . A 75 GLY N . 19953 1 747 . 1 1 76 76 ILE H H 1 7.829 0.020 . 1 . . . A 76 ILE H . 19953 1 748 . 1 1 76 76 ILE HA H 1 5.244 0.020 . 1 . . . A 76 ILE HA . 19953 1 749 . 1 1 76 76 ILE HB H 1 1.553 0.020 . 1 . . . A 76 ILE HB . 19953 1 750 . 1 1 76 76 ILE HG12 H 1 0.978 0.020 . 1 . . . A 76 ILE HG12 . 19953 1 751 . 1 1 76 76 ILE HG13 H 1 0.978 0.020 . 1 . . . A 76 ILE HG13 . 19953 1 752 . 1 1 76 76 ILE HG21 H 1 0.900 0.020 . 1 . . . A 76 ILE HG21 . 19953 1 753 . 1 1 76 76 ILE HG22 H 1 0.900 0.020 . 1 . . . A 76 ILE HG22 . 19953 1 754 . 1 1 76 76 ILE HG23 H 1 0.900 0.020 . 1 . . . A 76 ILE HG23 . 19953 1 755 . 1 1 76 76 ILE HD11 H 1 0.739 0.020 . 1 . . . A 76 ILE HD11 . 19953 1 756 . 1 1 76 76 ILE HD12 H 1 0.739 0.020 . 1 . . . A 76 ILE HD12 . 19953 1 757 . 1 1 76 76 ILE HD13 H 1 0.739 0.020 . 1 . . . A 76 ILE HD13 . 19953 1 758 . 1 1 76 76 ILE C C 13 181.513 0.3 . 1 . . . A 76 ILE C . 19953 1 759 . 1 1 76 76 ILE CA C 13 58.514 0.3 . 1 . . . A 76 ILE CA . 19953 1 760 . 1 1 76 76 ILE CB C 13 40.511 0.3 . 1 . . . A 76 ILE CB . 19953 1 761 . 1 1 76 76 ILE CG1 C 13 25.400 0.3 . 1 . . . A 76 ILE CG1 . 19953 1 762 . 1 1 76 76 ILE CG2 C 13 19.318 0.3 . 1 . . . A 76 ILE CG2 . 19953 1 763 . 1 1 76 76 ILE CD1 C 13 13.064 0.3 . 1 . . . A 76 ILE CD1 . 19953 1 764 . 1 1 76 76 ILE N N 15 120.633 0.3 . 1 . . . A 76 ILE N . 19953 1 765 . 1 1 77 77 PHE H H 1 9.053 0.020 . 1 . . . A 77 PHE H . 19953 1 766 . 1 1 77 77 PHE HA H 1 4.802 0.020 . 1 . . . A 77 PHE HA . 19953 1 767 . 1 1 77 77 PHE HB2 H 1 2.904 0.020 . 1 . . . A 77 PHE HB2 . 19953 1 768 . 1 1 77 77 PHE HB3 H 1 2.904 0.020 . 1 . . . A 77 PHE HB3 . 19953 1 769 . 1 1 77 77 PHE CA C 13 56.750 0.3 . 1 . . . A 77 PHE CA . 19953 1 770 . 1 1 77 77 PHE CB C 13 43.304 0.3 . 1 . . . A 77 PHE CB . 19953 1 771 . 1 1 77 77 PHE N N 15 124.180 0.3 . 1 . . . A 77 PHE N . 19953 1 772 . 1 1 78 78 ARG H H 1 9.882 0.020 . 1 . . . A 78 ARG H . 19953 1 773 . 1 1 78 78 ARG HA H 1 4.836 0.020 . 1 . . . A 78 ARG HA . 19953 1 774 . 1 1 78 78 ARG HB2 H 1 1.768 0.020 . 1 . . . A 78 ARG HB2 . 19953 1 775 . 1 1 78 78 ARG HB3 H 1 1.768 0.020 . 1 . . . A 78 ARG HB3 . 19953 1 776 . 1 1 78 78 ARG HG2 H 1 1.355 0.020 . 1 . . . A 78 ARG HG2 . 19953 1 777 . 1 1 78 78 ARG HG3 H 1 1.355 0.020 . 1 . . . A 78 ARG HG3 . 19953 1 778 . 1 1 78 78 ARG HD2 H 1 2.965 0.020 . 1 . . . A 78 ARG HD2 . 19953 1 779 . 1 1 78 78 ARG HD3 H 1 2.965 0.020 . 1 . . . A 78 ARG HD3 . 19953 1 780 . 1 1 78 78 ARG CA C 13 55.838 0.3 . 1 . . . A 78 ARG CA . 19953 1 781 . 1 1 78 78 ARG CB C 13 31.898 0.3 . 1 . . . A 78 ARG CB . 19953 1 782 . 1 1 78 78 ARG CG C 13 28.767 0.3 . 1 . . . A 78 ARG CG . 19953 1 783 . 1 1 78 78 ARG CD C 13 42.524 0.3 . 1 . . . A 78 ARG CD . 19953 1 784 . 1 1 78 78 ARG N N 15 123.423 0.3 . 1 . . . A 78 ARG N . 19953 1 785 . 1 1 79 79 CYS H H 1 8.875 0.020 . 1 . . . A 79 CYS H . 19953 1 786 . 1 1 79 79 CYS HA H 1 4.877 0.020 . 1 . . . A 79 CYS HA . 19953 1 787 . 1 1 79 79 CYS HB2 H 1 2.812 0.020 . 1 . . . A 79 CYS HB2 . 19953 1 788 . 1 1 79 79 CYS HB3 H 1 2.812 0.020 . 1 . . . A 79 CYS HB3 . 19953 1 789 . 1 1 79 79 CYS C C 13 179.287 0.3 . 1 . . . A 79 CYS C . 19953 1 790 . 1 1 79 79 CYS CA C 13 62.728 0.3 . 1 . . . A 79 CYS CA . 19953 1 791 . 1 1 79 79 CYS CB C 13 42.731 0.3 . 1 . . . A 79 CYS CB . 19953 1 792 . 1 1 79 79 CYS N N 15 120.601 0.3 . 1 . . . A 79 CYS N . 19953 1 793 . 1 1 80 80 GLN H H 1 8.665 0.020 . 1 . . . A 80 GLN H . 19953 1 794 . 1 1 80 80 GLN HA H 1 4.294 0.020 . 1 . . . A 80 GLN HA . 19953 1 795 . 1 1 80 80 GLN HB2 H 1 1.899 0.020 . 1 . . . A 80 GLN HB2 . 19953 1 796 . 1 1 80 80 GLN HB3 H 1 1.899 0.020 . 1 . . . A 80 GLN HB3 . 19953 1 797 . 1 1 80 80 GLN CA C 13 55.548 0.3 . 1 . . . A 80 GLN CA . 19953 1 798 . 1 1 80 80 GLN CB C 13 32.984 0.3 . 1 . . . A 80 GLN CB . 19953 1 799 . 1 1 80 80 GLN N N 15 128.089 0.3 . 1 . . . A 80 GLN N . 19953 1 800 . 1 1 81 81 ALA H H 1 8.369 0.020 . 1 . . . A 81 ALA H . 19953 1 801 . 1 1 81 81 ALA HA H 1 4.934 0.020 . 1 . . . A 81 ALA HA . 19953 1 802 . 1 1 81 81 ALA HB1 H 1 1.056 0.020 . 1 . . . A 81 ALA HB1 . 19953 1 803 . 1 1 81 81 ALA HB2 H 1 1.056 0.020 . 1 . . . A 81 ALA HB2 . 19953 1 804 . 1 1 81 81 ALA HB3 H 1 1.056 0.020 . 1 . . . A 81 ALA HB3 . 19953 1 805 . 1 1 81 81 ALA C C 13 178.681 0.3 . 1 . . . A 81 ALA C . 19953 1 806 . 1 1 81 81 ALA CA C 13 51.875 0.3 . 1 . . . A 81 ALA CA . 19953 1 807 . 1 1 81 81 ALA CB C 13 19.787 0.3 . 1 . . . A 81 ALA CB . 19953 1 808 . 1 1 81 81 ALA N N 15 125.820 0.3 . 1 . . . A 81 ALA N . 19953 1 809 . 1 1 82 82 MET H H 1 8.043 0.020 . 1 . . . A 82 MET H . 19953 1 810 . 1 1 82 82 MET HA H 1 4.786 0.020 . 1 . . . A 82 MET HA . 19953 1 811 . 1 1 82 82 MET HB2 H 1 1.798 0.020 . 1 . . . A 82 MET HB2 . 19953 1 812 . 1 1 82 82 MET HB3 H 1 1.798 0.020 . 1 . . . A 82 MET HB3 . 19953 1 813 . 1 1 82 82 MET HG2 H 1 2.957 0.020 . 1 . . . A 82 MET HG2 . 19953 1 814 . 1 1 82 82 MET HG3 H 1 2.957 0.020 . 1 . . . A 82 MET HG3 . 19953 1 815 . 1 1 82 82 MET C C 13 179.112 0.3 . 1 . . . A 82 MET C . 19953 1 816 . 1 1 82 82 MET CA C 13 54.228 0.3 . 1 . . . A 82 MET CA . 19953 1 817 . 1 1 82 82 MET CB C 13 33.915 0.3 . 1 . . . A 82 MET CB . 19953 1 818 . 1 1 82 82 MET CG C 13 32.104 0.3 . 1 . . . A 82 MET CG . 19953 1 819 . 1 1 82 82 MET N N 15 119.807 0.3 . 1 . . . A 82 MET N . 19953 1 820 . 1 1 83 83 ASN H H 1 8.399 0.020 . 1 . . . A 83 ASN H . 19953 1 821 . 1 1 83 83 ASN HA H 1 4.741 0.020 . 1 . . . A 83 ASN HA . 19953 1 822 . 1 1 83 83 ASN HB2 H 1 2.858 0.020 . 1 . . . A 83 ASN HB2 . 19953 1 823 . 1 1 83 83 ASN HB3 H 1 2.858 0.020 . 1 . . . A 83 ASN HB3 . 19953 1 824 . 1 1 83 83 ASN HD21 H 1 6.951 0.020 . 1 . . . A 83 ASN HD21 . 19953 1 825 . 1 1 83 83 ASN HD22 H 1 7.572 0.020 . 1 . . . A 83 ASN HD22 . 19953 1 826 . 1 1 83 83 ASN C C 13 178.521 0.3 . 1 . . . A 83 ASN C . 19953 1 827 . 1 1 83 83 ASN CA C 13 51.530 0.3 . 1 . . . A 83 ASN CA . 19953 1 828 . 1 1 83 83 ASN CB C 13 38.881 0.3 . 1 . . . A 83 ASN CB . 19953 1 829 . 1 1 83 83 ASN N N 15 122.813 0.3 . 1 . . . A 83 ASN N . 19953 1 830 . 1 1 85 85 ASN H H 1 7.935 0.020 . 1 . . . A 85 ASN H . 19953 1 831 . 1 1 85 85 ASN HA H 1 4.652 0.020 . 1 . . . A 85 ASN HA . 19953 1 832 . 1 1 85 85 ASN HB2 H 1 2.857 0.020 . 2 . . . A 85 ASN HB2 . 19953 1 833 . 1 1 85 85 ASN HB3 H 1 2.607 0.020 . 2 . . . A 85 ASN HB3 . 19953 1 834 . 1 1 85 85 ASN HD21 H 1 6.754 0.020 . 1 . . . A 85 ASN HD21 . 19953 1 835 . 1 1 85 85 ASN HD22 H 1 7.360 0.020 . 1 . . . A 85 ASN HD22 . 19953 1 836 . 1 1 85 85 ASN C C 13 180.376 0.3 . 1 . . . A 85 ASN C . 19953 1 837 . 1 1 85 85 ASN CA C 13 53.021 0.3 . 1 . . . A 85 ASN CA . 19953 1 838 . 1 1 85 85 ASN CB C 13 38.881 0.3 . 1 . . . A 85 ASN CB . 19953 1 839 . 1 1 85 85 ASN N N 15 115.594 0.3 . 1 . . . A 85 ASN N . 19953 1 840 . 1 1 86 86 GLY H H 1 7.950 0.020 . 1 . . . A 86 GLY H . 19953 1 841 . 1 1 86 86 GLY HA2 H 1 3.617 0.020 . 1 . . . A 86 GLY HA2 . 19953 1 842 . 1 1 86 86 GLY HA3 H 1 3.617 0.020 . 1 . . . A 86 GLY HA3 . 19953 1 843 . 1 1 86 86 GLY C C 13 182.286 0.3 . 1 . . . A 86 GLY C . 19953 1 844 . 1 1 86 86 GLY CA C 13 45.597 0.3 . 1 . . . A 86 GLY CA . 19953 1 845 . 1 1 86 86 GLY N N 15 107.672 0.3 . 1 . . . A 86 GLY N . 19953 1 846 . 1 1 87 87 LYS H H 1 7.664 0.020 . 1 . . . A 87 LYS H . 19953 1 847 . 1 1 87 87 LYS HA H 1 4.294 0.020 . 1 . . . A 87 LYS HA . 19953 1 848 . 1 1 87 87 LYS HB2 H 1 1.555 0.020 . 1 . . . A 87 LYS HB2 . 19953 1 849 . 1 1 87 87 LYS HB3 H 1 1.555 0.020 . 1 . . . A 87 LYS HB3 . 19953 1 850 . 1 1 87 87 LYS HG2 H 1 1.325 0.020 . 1 . . . A 87 LYS HG2 . 19953 1 851 . 1 1 87 87 LYS HG3 H 1 1.325 0.020 . 1 . . . A 87 LYS HG3 . 19953 1 852 . 1 1 87 87 LYS HD2 H 1 1.629 0.020 . 1 . . . A 87 LYS HD2 . 19953 1 853 . 1 1 87 87 LYS HD3 H 1 1.629 0.020 . 1 . . . A 87 LYS HD3 . 19953 1 854 . 1 1 87 87 LYS HE2 H 1 2.889 0.020 . 1 . . . A 87 LYS HE2 . 19953 1 855 . 1 1 87 87 LYS HE3 H 1 2.889 0.020 . 1 . . . A 87 LYS HE3 . 19953 1 856 . 1 1 87 87 LYS C C 13 179.536 0.3 . 1 . . . A 87 LYS C . 19953 1 857 . 1 1 87 87 LYS CA C 13 55.863 0.3 . 1 . . . A 87 LYS CA . 19953 1 858 . 1 1 87 87 LYS CB C 13 33.527 0.3 . 1 . . . A 87 LYS CB . 19953 1 859 . 1 1 87 87 LYS CG C 13 24.453 0.3 . 1 . . . A 87 LYS CG . 19953 1 860 . 1 1 87 87 LYS CD C 13 30.070 0.3 . 1 . . . A 87 LYS CD . 19953 1 861 . 1 1 87 87 LYS CE C 13 39.919 0.3 . 1 . . . A 87 LYS CE . 19953 1 862 . 1 1 87 87 LYS N N 15 119.544 0.3 . 1 . . . A 87 LYS N . 19953 1 863 . 1 1 88 88 GLU H H 1 8.632 0.020 . 1 . . . A 88 GLU H . 19953 1 864 . 1 1 88 88 GLU HA H 1 4.672 0.020 . 1 . . . A 88 GLU HA . 19953 1 865 . 1 1 88 88 GLU HB2 H 1 1.686 0.020 . 1 . . . A 88 GLU HB2 . 19953 1 866 . 1 1 88 88 GLU HB3 H 1 1.686 0.020 . 1 . . . A 88 GLU HB3 . 19953 1 867 . 1 1 88 88 GLU HG2 H 1 2.008 0.020 . 1 . . . A 88 GLU HG2 . 19953 1 868 . 1 1 88 88 GLU HG3 H 1 2.008 0.020 . 1 . . . A 88 GLU HG3 . 19953 1 869 . 1 1 88 88 GLU C C 13 179.305 0.3 . 1 . . . A 88 GLU C . 19953 1 870 . 1 1 88 88 GLU CA C 13 56.019 0.3 . 1 . . . A 88 GLU CA . 19953 1 871 . 1 1 88 88 GLU CB C 13 31.898 0.3 . 1 . . . A 88 GLU CB . 19953 1 872 . 1 1 88 88 GLU N N 15 125.549 0.3 . 1 . . . A 88 GLU N . 19953 1 873 . 1 1 89 89 THR H H 1 9.372 0.020 . 1 . . . A 89 THR H . 19953 1 874 . 1 1 89 89 THR HA H 1 4.437 0.020 . 1 . . . A 89 THR HA . 19953 1 875 . 1 1 89 89 THR HB H 1 4.159 0.020 . 1 . . . A 89 THR HB . 19953 1 876 . 1 1 89 89 THR HG21 H 1 1.234 0.020 . 1 . . . A 89 THR HG21 . 19953 1 877 . 1 1 89 89 THR HG22 H 1 1.234 0.020 . 1 . . . A 89 THR HG22 . 19953 1 878 . 1 1 89 89 THR HG23 H 1 1.234 0.020 . 1 . . . A 89 THR HG23 . 19953 1 879 . 1 1 89 89 THR C C 13 179.661 0.3 . 1 . . . A 89 THR C . 19953 1 880 . 1 1 89 89 THR CA C 13 61.169 0.3 . 1 . . . A 89 THR CA . 19953 1 881 . 1 1 89 89 THR CB C 13 69.228 0.3 . 1 . . . A 89 THR CB . 19953 1 882 . 1 1 89 89 THR N N 15 121.868 0.3 . 1 . . . A 89 THR N . 19953 1 883 . 1 1 90 90 LYS H H 1 8.681 0.020 . 1 . . . A 90 LYS H . 19953 1 884 . 1 1 90 90 LYS HA H 1 4.754 0.020 . 1 . . . A 90 LYS HA . 19953 1 885 . 1 1 90 90 LYS HB2 H 1 1.801 0.020 . 1 . . . A 90 LYS HB2 . 19953 1 886 . 1 1 90 90 LYS HB3 H 1 1.801 0.020 . 1 . . . A 90 LYS HB3 . 19953 1 887 . 1 1 90 90 LYS HG2 H 1 1.325 0.020 . 1 . . . A 90 LYS HG2 . 19953 1 888 . 1 1 90 90 LYS HG3 H 1 1.325 0.020 . 1 . . . A 90 LYS HG3 . 19953 1 889 . 1 1 90 90 LYS HD2 H 1 1.872 0.020 . 2 . . . A 90 LYS HD2 . 19953 1 890 . 1 1 90 90 LYS HD3 H 1 1.598 0.020 . 2 . . . A 90 LYS HD3 . 19953 1 891 . 1 1 90 90 LYS HE2 H 1 2.889 0.020 . 1 . . . A 90 LYS HE2 . 19953 1 892 . 1 1 90 90 LYS HE3 H 1 2.889 0.020 . 1 . . . A 90 LYS HE3 . 19953 1 893 . 1 1 90 90 LYS CA C 13 55.459 0.3 . 1 . . . A 90 LYS CA . 19953 1 894 . 1 1 90 90 LYS CB C 13 32.625 0.3 . 1 . . . A 90 LYS CB . 19953 1 895 . 1 1 90 90 LYS CG C 13 24.672 0.3 . 1 . . . A 90 LYS CG . 19953 1 896 . 1 1 90 90 LYS CD C 13 28.531 0.3 . 1 . . . A 90 LYS CD . 19953 1 897 . 1 1 90 90 LYS CE C 13 42.074 0.3 . 1 . . . A 90 LYS CE . 19953 1 898 . 1 1 90 90 LYS N N 15 125.963 0.3 . 1 . . . A 90 LYS N . 19953 1 899 . 1 1 91 91 SER H H 1 8.518 0.020 . 1 . . . A 91 SER H . 19953 1 900 . 1 1 91 91 SER HA H 1 4.655 0.020 . 1 . . . A 91 SER HA . 19953 1 901 . 1 1 91 91 SER HB2 H 1 3.753 0.020 . 1 . . . A 91 SER HB2 . 19953 1 902 . 1 1 91 91 SER HB3 H 1 3.753 0.020 . 1 . . . A 91 SER HB3 . 19953 1 903 . 1 1 91 91 SER C C 13 181.567 0.3 . 1 . . . A 91 SER C . 19953 1 904 . 1 1 91 91 SER CA C 13 57.117 0.3 . 1 . . . A 91 SER CA . 19953 1 905 . 1 1 91 91 SER CB C 13 64.210 0.3 . 1 . . . A 91 SER CB . 19953 1 906 . 1 1 91 91 SER N N 15 120.382 0.3 . 1 . . . A 91 SER N . 19953 1 907 . 1 1 92 92 ASN H H 1 8.579 0.020 . 1 . . . A 92 ASN H . 19953 1 908 . 1 1 92 92 ASN HA H 1 5.361 0.020 . 1 . . . A 92 ASN HA . 19953 1 909 . 1 1 92 92 ASN HB2 H 1 2.489 0.020 . 1 . . . A 92 ASN HB2 . 19953 1 910 . 1 1 92 92 ASN HB3 H 1 2.489 0.020 . 1 . . . A 92 ASN HB3 . 19953 1 911 . 1 1 92 92 ASN HD21 H 1 6.936 0.020 . 1 . . . A 92 ASN HD21 . 19953 1 912 . 1 1 92 92 ASN HD22 H 1 7.406 0.020 . 1 . . . A 92 ASN HD22 . 19953 1 913 . 1 1 92 92 ASN C C 13 182.065 0.3 . 1 . . . A 92 ASN C . 19953 1 914 . 1 1 92 92 ASN CA C 13 53.180 0.3 . 1 . . . A 92 ASN CA . 19953 1 915 . 1 1 92 92 ASN CB C 13 42.611 0.3 . 1 . . . A 92 ASN CB . 19953 1 916 . 1 1 92 92 ASN N N 15 122.689 0.3 . 1 . . . A 92 ASN N . 19953 1 917 . 1 1 93 93 TYR H H 1 9.583 0.020 . 1 . . . A 93 TYR H . 19953 1 918 . 1 1 93 93 TYR HA H 1 5.410 0.020 . 1 . . . A 93 TYR HA . 19953 1 919 . 1 1 93 93 TYR HB2 H 1 3.080 0.020 . 1 . . . A 93 TYR HB2 . 19953 1 920 . 1 1 93 93 TYR HB3 H 1 3.080 0.020 . 1 . . . A 93 TYR HB3 . 19953 1 921 . 1 1 93 93 TYR C C 13 181.157 0.3 . 1 . . . A 93 TYR C . 19953 1 922 . 1 1 93 93 TYR CA C 13 57.222 0.3 . 1 . . . A 93 TYR CA . 19953 1 923 . 1 1 93 93 TYR N N 15 122.028 0.3 . 1 . . . A 93 TYR N . 19953 1 924 . 1 1 94 94 ARG H H 1 8.892 0.020 . 1 . . . A 94 ARG H . 19953 1 925 . 1 1 94 94 ARG HA H 1 5.098 0.020 . 1 . . . A 94 ARG HA . 19953 1 926 . 1 1 94 94 ARG HB2 H 1 1.965 0.020 . 2 . . . A 94 ARG HB2 . 19953 1 927 . 1 1 94 94 ARG HB3 H 1 1.522 0.020 . 2 . . . A 94 ARG HB3 . 19953 1 928 . 1 1 94 94 ARG HG2 H 1 1.401 0.020 . 2 . . . A 94 ARG HG2 . 19953 1 929 . 1 1 94 94 ARG HG3 H 1 1.710 0.020 . 2 . . . A 94 ARG HG3 . 19953 1 930 . 1 1 94 94 ARG HD2 H 1 3.101 0.020 . 1 . . . A 94 ARG HD2 . 19953 1 931 . 1 1 94 94 ARG HD3 H 1 3.101 0.020 . 1 . . . A 94 ARG HD3 . 19953 1 932 . 1 1 94 94 ARG C C 13 180.712 0.3 . 1 . . . A 94 ARG C . 19953 1 933 . 1 1 94 94 ARG CA C 13 55.114 0.3 . 1 . . . A 94 ARG CA . 19953 1 934 . 1 1 94 94 ARG CB C 13 31.354 0.3 . 1 . . . A 94 ARG CB . 19953 1 935 . 1 1 94 94 ARG CG C 13 27.415 0.3 . 1 . . . A 94 ARG CG . 19953 1 936 . 1 1 94 94 ARG CD C 13 43.338 0.3 . 1 . . . A 94 ARG CD . 19953 1 937 . 1 1 94 94 ARG N N 15 124.484 0.3 . 1 . . . A 94 ARG N . 19953 1 938 . 1 1 95 95 VAL H H 1 9.226 0.020 . 1 . . . A 95 VAL H . 19953 1 939 . 1 1 95 95 VAL HA H 1 4.639 0.020 . 1 . . . A 95 VAL HA . 19953 1 940 . 1 1 95 95 VAL HB H 1 2.112 0.020 . 1 . . . A 95 VAL HB . 19953 1 941 . 1 1 95 95 VAL HG11 H 1 0.458 0.020 . 1 . . . A 95 VAL HG11 . 19953 1 942 . 1 1 95 95 VAL HG12 H 1 0.458 0.020 . 1 . . . A 95 VAL HG12 . 19953 1 943 . 1 1 95 95 VAL HG13 H 1 0.458 0.020 . 1 . . . A 95 VAL HG13 . 19953 1 944 . 1 1 95 95 VAL HG21 H 1 0.458 0.020 . 1 . . . A 95 VAL HG21 . 19953 1 945 . 1 1 95 95 VAL HG22 H 1 0.458 0.020 . 1 . . . A 95 VAL HG22 . 19953 1 946 . 1 1 95 95 VAL HG23 H 1 0.458 0.020 . 1 . . . A 95 VAL HG23 . 19953 1 947 . 1 1 95 95 VAL C C 13 179.910 0.3 . 1 . . . A 95 VAL C . 19953 1 948 . 1 1 95 95 VAL CA C 13 62.493 0.3 . 1 . . . A 95 VAL CA . 19953 1 949 . 1 1 95 95 VAL CB C 13 33.993 0.3 . 1 . . . A 95 VAL CB . 19953 1 950 . 1 1 95 95 VAL CG1 C 13 20.980 0.3 . 1 . . . A 95 VAL CG1 . 19953 1 951 . 1 1 95 95 VAL N N 15 128.773 0.3 . 1 . . . A 95 VAL N . 19953 1 952 . 1 1 96 96 ARG H H 1 8.792 0.020 . 1 . . . A 96 ARG H . 19953 1 953 . 1 1 96 96 ARG HA H 1 4.655 0.020 . 1 . . . A 96 ARG HA . 19953 1 954 . 1 1 96 96 ARG HB2 H 1 1.686 0.020 . 1 . . . A 96 ARG HB2 . 19953 1 955 . 1 1 96 96 ARG HB3 H 1 1.686 0.020 . 1 . . . A 96 ARG HB3 . 19953 1 956 . 1 1 96 96 ARG HG2 H 1 1.431 0.020 . 1 . . . A 96 ARG HG2 . 19953 1 957 . 1 1 96 96 ARG HG3 H 1 1.431 0.020 . 1 . . . A 96 ARG HG3 . 19953 1 958 . 1 1 96 96 ARG HD2 H 1 2.964 0.020 . 1 . . . A 96 ARG HD2 . 19953 1 959 . 1 1 96 96 ARG HD3 H 1 2.964 0.020 . 1 . . . A 96 ARG HD3 . 19953 1 960 . 1 1 96 96 ARG C C 13 181.086 0.3 . 1 . . . A 96 ARG C . 19953 1 961 . 1 1 96 96 ARG CA C 13 54.279 0.3 . 1 . . . A 96 ARG CA . 19953 1 962 . 1 1 96 96 ARG CB C 13 32.906 0.3 . 1 . . . A 96 ARG CB . 19953 1 963 . 1 1 96 96 ARG CG C 13 27.139 0.3 . 1 . . . A 96 ARG CG . 19953 1 964 . 1 1 96 96 ARG CD C 13 42.117 0.3 . 1 . . . A 96 ARG CD . 19953 1 965 . 1 1 96 96 ARG N N 15 128.436 0.3 . 1 . . . A 96 ARG N . 19953 1 966 . 1 1 97 97 VAL H H 1 9.372 0.020 . 1 . . . A 97 VAL H . 19953 1 967 . 1 1 97 97 VAL HA H 1 4.754 0.020 . 1 . . . A 97 VAL HA . 19953 1 968 . 1 1 97 97 VAL HB H 1 1.784 0.020 . 1 . . . A 97 VAL HB . 19953 1 969 . 1 1 97 97 VAL HG11 H 1 0.839 0.020 . 1 . . . A 97 VAL HG11 . 19953 1 970 . 1 1 97 97 VAL HG12 H 1 0.839 0.020 . 1 . . . A 97 VAL HG12 . 19953 1 971 . 1 1 97 97 VAL HG13 H 1 0.839 0.020 . 1 . . . A 97 VAL HG13 . 19953 1 972 . 1 1 97 97 VAL HG21 H 1 1.143 0.020 . 1 . . . A 97 VAL HG21 . 19953 1 973 . 1 1 97 97 VAL HG22 H 1 1.143 0.020 . 1 . . . A 97 VAL HG22 . 19953 1 974 . 1 1 97 97 VAL HG23 H 1 1.143 0.020 . 1 . . . A 97 VAL HG23 . 19953 1 975 . 1 1 97 97 VAL C C 13 179.629 0.3 . 1 . . . A 97 VAL C . 19953 1 976 . 1 1 97 97 VAL CA C 13 60.846 0.3 . 1 . . . A 97 VAL CA . 19953 1 977 . 1 1 97 97 VAL CB C 13 32.972 0.3 . 1 . . . A 97 VAL CB . 19953 1 978 . 1 1 97 97 VAL CG1 C 13 20.871 0.3 . 1 . . . A 97 VAL CG1 . 19953 1 979 . 1 1 97 97 VAL CG2 C 13 20.302 0.3 . 1 . . . A 97 VAL CG2 . 19953 1 980 . 1 1 97 97 VAL N N 15 122.021 0.3 . 1 . . . A 97 VAL N . 19953 1 981 . 1 1 98 98 TYR H H 1 8.515 0.020 . 1 . . . A 98 TYR H . 19953 1 982 . 1 1 98 98 TYR HA H 1 4.458 0.020 . 1 . . . A 98 TYR HA . 19953 1 983 . 1 1 98 98 TYR HB2 H 1 3.572 0.020 . 1 . . . A 98 TYR HB2 . 19953 1 984 . 1 1 98 98 TYR HB3 H 1 3.572 0.020 . 1 . . . A 98 TYR HB3 . 19953 1 985 . 1 1 98 98 TYR C C 13 181.555 0.3 . 1 . . . A 98 TYR C . 19953 1 986 . 1 1 98 98 TYR CA C 13 57.342 0.3 . 1 . . . A 98 TYR CA . 19953 1 987 . 1 1 98 98 TYR N N 15 120.266 0.3 . 1 . . . A 98 TYR N . 19953 1 988 . 1 1 99 99 GLN H H 1 8.522 0.020 . 1 . . . A 99 GLN H . 19953 1 989 . 1 1 99 99 GLN HA H 1 4.261 0.020 . 1 . . . A 99 GLN HA . 19953 1 990 . 1 1 99 99 GLN HB2 H 1 2.063 0.020 . 2 . . . A 99 GLN HB2 . 19953 1 991 . 1 1 99 99 GLN HB3 H 1 1.768 0.020 . 2 . . . A 99 GLN HB3 . 19953 1 992 . 1 1 99 99 GLN HG2 H 1 2.312 0.020 . 1 . . . A 99 GLN HG2 . 19953 1 993 . 1 1 99 99 GLN HG3 H 1 2.312 0.020 . 1 . . . A 99 GLN HG3 . 19953 1 994 . 1 1 99 99 GLN HE21 H 1 7.315 0.020 . 1 . . . A 99 GLN HE21 . 19953 1 995 . 1 1 99 99 GLN HE22 H 1 6.845 0.020 . 1 . . . A 99 GLN HE22 . 19953 1 996 . 1 1 99 99 GLN C C 13 180.138 0.3 . 1 . . . A 99 GLN C . 19953 1 997 . 1 1 99 99 GLN CA C 13 55.758 0.3 . 1 . . . A 99 GLN CA . 19953 1 998 . 1 1 99 99 GLN CB C 13 29.647 0.3 . 1 . . . A 99 GLN CB . 19953 1 999 . 1 1 99 99 GLN N N 15 122.414 0.3 . 1 . . . A 99 GLN N . 19953 1 1000 . 1 1 100 100 ILE H H 1 8.169 0.020 . 1 . . . A 100 ILE H . 19953 1 1001 . 1 1 100 100 ILE HA H 1 4.270 0.020 . 1 . . . A 100 ILE HA . 19953 1 1002 . 1 1 100 100 ILE HB H 1 1.720 0.020 . 1 . . . A 100 ILE HB . 19953 1 1003 . 1 1 100 100 ILE HG12 H 1 1.386 0.020 . 2 . . . A 100 ILE HG12 . 19953 1 1004 . 1 1 100 100 ILE HG13 H 1 0.832 0.020 . 2 . . . A 100 ILE HG13 . 19953 1 1005 . 1 1 100 100 ILE HD11 H 1 0.801 0.020 . 1 . . . A 100 ILE HD11 . 19953 1 1006 . 1 1 100 100 ILE HD12 H 1 0.801 0.020 . 1 . . . A 100 ILE HD12 . 19953 1 1007 . 1 1 100 100 ILE HD13 H 1 0.801 0.020 . 1 . . . A 100 ILE HD13 . 19953 1 1008 . 1 1 100 100 ILE C C 13 181.174 0.3 . 1 . . . A 100 ILE C . 19953 1 1009 . 1 1 100 100 ILE CA C 13 59.259 0.3 . 1 . . . A 100 ILE CA . 19953 1 1010 . 1 1 100 100 ILE CB C 13 38.416 0.3 . 1 . . . A 100 ILE CB . 19953 1 1011 . 1 1 100 100 ILE CG1 C 13 27.295 0.3 . 1 . . . A 100 ILE CG1 . 19953 1 1012 . 1 1 100 100 ILE CG2 C 13 17.534 0.3 . 1 . . . A 100 ILE CG2 . 19953 1 1013 . 1 1 100 100 ILE CD1 C 13 13.040 0.3 . 1 . . . A 100 ILE CD1 . 19953 1 1014 . 1 1 100 100 ILE N N 15 122.711 0.3 . 1 . . . A 100 ILE N . 19953 1 1015 . 1 1 101 101 PRO HA H 1 4.240 0.020 . 1 . . . A 101 PRO HA . 19953 1 1016 . 1 1 101 101 PRO HB2 H 1 2.151 0.020 . 2 . . . A 101 PRO HB2 . 19953 1 1017 . 1 1 101 101 PRO HB3 H 1 1.798 0.020 . 2 . . . A 101 PRO HB3 . 19953 1 1018 . 1 1 101 101 PRO C C 13 178.339 0.3 . 1 . . . A 101 PRO C . 19953 1 1019 . 1 1 101 101 PRO CA C 13 63.620 0.3 . 1 . . . A 101 PRO CA . 19953 1 1020 . 1 1 101 101 PRO CB C 13 32.282 0.3 . 1 . . . A 101 PRO CB . 19953 1 1021 . 1 1 102 102 GLY H H 1 8.370 0.020 . 1 . . . A 102 GLY H . 19953 1 1022 . 1 1 102 102 GLY HA2 H 1 3.786 0.020 . 1 . . . A 102 GLY HA2 . 19953 1 1023 . 1 1 102 102 GLY HA3 H 1 3.786 0.020 . 1 . . . A 102 GLY HA3 . 19953 1 1024 . 1 1 102 102 GLY C C 13 182.083 0.3 . 1 . . . A 102 GLY C . 19953 1 1025 . 1 1 102 102 GLY CA C 13 45.033 0.3 . 1 . . . A 102 GLY CA . 19953 1 1026 . 1 1 102 102 GLY N N 15 109.441 0.3 . 1 . . . A 102 GLY N . 19953 1 1027 . 1 1 103 103 LYS H H 1 7.948 0.020 . 1 . . . A 103 LYS H . 19953 1 1028 . 1 1 103 103 LYS HA H 1 4.468 0.020 . 1 . . . A 103 LYS HA . 19953 1 1029 . 1 1 103 103 LYS HB2 H 1 1.598 0.020 . 1 . . . A 103 LYS HB2 . 19953 1 1030 . 1 1 103 103 LYS HB3 H 1 1.598 0.020 . 1 . . . A 103 LYS HB3 . 19953 1 1031 . 1 1 103 103 LYS C C 13 180.854 0.3 . 1 . . . A 103 LYS C . 19953 1 1032 . 1 1 103 103 LYS CA C 13 54.326 0.3 . 1 . . . A 103 LYS CA . 19953 1 1033 . 1 1 103 103 LYS CB C 13 32.984 0.3 . 1 . . . A 103 LYS CB . 19953 1 1034 . 1 1 103 103 LYS N N 15 122.292 0.3 . 1 . . . A 103 LYS N . 19953 1 1035 . 1 1 104 104 PRO HA H 1 4.294 0.020 . 1 . . . A 104 PRO HA . 19953 1 1036 . 1 1 104 104 PRO HB2 H 1 2.129 0.020 . 2 . . . A 104 PRO HB2 . 19953 1 1037 . 1 1 104 104 PRO HB3 H 1 1.833 0.020 . 2 . . . A 104 PRO HB3 . 19953 1 1038 . 1 1 104 104 PRO C C 13 179.595 0.3 . 1 . . . A 104 PRO C . 19953 1 1039 . 1 1 104 104 PRO CA C 13 63.629 0.3 . 1 . . . A 104 PRO CA . 19953 1 1040 . 1 1 104 104 PRO CB C 13 31.898 0.3 . 1 . . . A 104 PRO CB . 19953 1 1041 . 1 1 105 105 GLU H H 1 7.937 0.020 . 1 . . . A 105 GLU H . 19953 1 1042 . 1 1 105 105 GLU HA H 1 3.967 0.020 . 1 . . . A 105 GLU HA . 19953 1 1043 . 1 1 105 105 GLU HB2 H 1 1.762 0.020 . 1 . . . A 105 GLU HB2 . 19953 1 1044 . 1 1 105 105 GLU HB3 H 1 1.762 0.020 . 1 . . . A 105 GLU HB3 . 19953 1 1045 . 1 1 105 105 GLU HG2 H 1 2.190 0.020 . 1 . . . A 105 GLU HG2 . 19953 1 1046 . 1 1 105 105 GLU HG3 H 1 2.190 0.020 . 1 . . . A 105 GLU HG3 . 19953 1 1047 . 1 1 105 105 GLU C C 13 174.460 0.3 . 1 . . . A 105 GLU C . 19953 1 1048 . 1 1 105 105 GLU CA C 13 58.319 0.3 . 1 . . . A 105 GLU CA . 19953 1 1049 . 1 1 105 105 GLU CB C 13 31.459 0.3 . 1 . . . A 105 GLU CB . 19953 1 1050 . 1 1 105 105 GLU N N 15 126.247 0.3 . 1 . . . A 105 GLU N . 19953 1 1051 . 2 2 1 1 IOR H H 1 7.288 0.020 . 1 . . . . 201 IOR H . 19953 1 1052 . 2 2 1 1 IOR H3 H 1 3.950 0.020 . 1 . . . . 201 IOR H3 . 19953 1 1053 . 2 2 1 1 IOR H61 H 1 1.154 0.020 . 1 . . . . 201 IOR H61 . 19953 1 1054 . 2 2 1 1 IOR H62 H 1 1.154 0.020 . 1 . . . . 201 IOR H62 . 19953 1 1055 . 2 2 1 1 IOR H63 H 1 1.154 0.020 . 1 . . . . 201 IOR H63 . 19953 1 1056 . 2 2 1 1 IOR HA H 1 3.619 0.020 . 1 . . . . 201 IOR HA . 19953 1 1057 . 2 2 1 1 IOR HB2 H 1 1.657 0.020 . 1 . . . . 201 IOR HB2 . 19953 1 1058 . 2 2 1 1 IOR HB3 H 1 1.657 0.020 . 1 . . . . 201 IOR HB3 . 19953 1 1059 . 2 2 1 1 IOR HD2 H 1 3.230 0.020 . 1 . . . . 201 IOR HD2 . 19953 1 1060 . 2 2 1 1 IOR HG2 H 1 1.506 0.020 . 1 . . . . 201 IOR HG2 . 19953 1 stop_ save_