data_11082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11082 _Entry.Title ; Solution structure of the complex between the DDEF1 SH3 domain and the APC SAMP1 motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-14 _Entry.Accession_date 2009-12-14 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 Shuji Kaieda . . . 11082 2 Chiyuki Matsui . . . 11082 3 Yuko Mimori-Kiyosue . . . 11082 4 Takahisa Ikegami . . . 11082 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 . 'not applicable' 'not applicable' . 11082 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GAP . 11082 Protein . 11082 'SAMP motif' . 11082 'SH3 domain' . 11082 'Tumor suppressor' . 11082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 341 11082 '15N chemical shifts' 83 11082 '1H chemical shifts' 545 11082 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-19 2009-12-14 original author . 11082 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11081 'Chemical shift assignments of the the human DDEF1 SH3 domain' 11082 PDB 2RQT 'Solution structure of the human DDEF1 SH3 domain' 11082 PDB 2RQU 'BMRB Entry Tracking System' 11082 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11082 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20509626 _Citation.Full_citation . _Citation.Title 'Structural basis of the recognition of the SAMP motif of adenomatous polyposis coli by the Src-homology 3 domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 25 _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 5143 _Citation.Page_last 5153 _Citation.Year 2010 _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 Shuji Kaieda . . . 11082 1 2 Chiyuki Matsui . . . 11082 1 3 Yuko Mimori-Kiyosue . . . 11082 1 4 Takahisa Ikegami . . . 11082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11082 _Assembly.ID 1 _Assembly.Name 'DDEF1 SH3:APC SAMP1 complex' _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 'DDEF1 SH3' 1 $DDEF1_SH3 A . yes native no no . . . 11082 1 2 'APC SAMP1' 2 $APC_SAMP1 B . yes native no no . . . 11082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DDEF1_SH3 _Entity.Sf_category entity _Entity.Sf_framecode DDEF1_SH3 _Entity.Entry_ID 11082 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DDEF1 SH3' _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 ; VRRVKTIYDCQADNDDELTF IEGEVIIVTGEEDQEWWIGH IEGQPERKGVFPVSFVHILS D ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7066.874 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11081 . "DDEF1 SH3" . . . . . 100.00 61 100.00 100.00 4.24e-35 . . . . 11082 1 2 no BMRB 11153 . "SH3 domain" . . . . . 100.00 76 100.00 100.00 1.25e-35 . . . . 11082 1 3 no PDB 2ED1 . "Solution Structure Of The Sh3 Domain Of 130 Kda Phosphatidylinositol 4,5-Biphosphate-Dependent Arf1 Gtpase- Activating Protein" . . . . . 100.00 76 100.00 100.00 1.25e-35 . . . . 11082 1 4 no PDB 2RQT . "Solution Structure Of The Human Ddef1 Sh3 Domain" . . . . . 100.00 61 100.00 100.00 4.24e-35 . . . . 11082 1 5 no PDB 2RQU . "Solution Structure Of The Complex Between The Ddef1 Sh3 Domain And The Apc Samp1 Motif" . . . . . 100.00 61 100.00 100.00 4.24e-35 . . . . 11082 1 6 no DBJ BAA86563 . "KIAA1249 protein [Homo sapiens]" . . . . . 100.00 949 100.00 100.00 1.76e-35 . . . . 11082 1 7 no DBJ BAC65759 . "mKIAA1249 protein [Mus musculus]" . . . . . 100.00 1079 100.00 100.00 2.47e-35 . . . . 11082 1 8 no DBJ BAE27250 . "unnamed protein product [Mus musculus]" . . . . . 100.00 1087 100.00 100.00 2.92e-35 . . . . 11082 1 9 no DBJ BAE34783 . "unnamed protein product [Mus musculus]" . . . . . 100.00 133 100.00 100.00 3.77e-36 . . . . 11082 1 10 no EMBL CAD97831 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 956 100.00 100.00 2.15e-35 . . . . 11082 1 11 no GB AAB82338 . "SrcSH3 binding protein [Mus musculus]" . . . . . 100.00 494 100.00 100.00 1.01e-36 . . . . 11082 1 12 no GB AAC98349 . "ADP-ribosylation factor-directed GTPase activating protein isoform a [Mus musculus]" . . . . . 100.00 1147 100.00 100.00 1.82e-35 . . . . 11082 1 13 no GB AAC98350 . "ADP-ribosylation factor-directed GTPase activating protein isoform b [Mus musculus]" . . . . . 100.00 1090 100.00 100.00 2.74e-35 . . . . 11082 1 14 no GB AAH02201 . "Asap1 protein, partial [Mus musculus]" . . . . . 100.00 430 100.00 100.00 9.67e-37 . . . . 11082 1 15 no GB AAH48818 . "Asap1 protein, partial [Mus musculus]" . . . . . 100.00 1167 100.00 100.00 1.37e-35 . . . . 11082 1 16 no REF NP_001037710 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 [Rattus norvegicus]" . . . . . 100.00 1144 100.00 100.00 1.81e-35 . . . . 11082 1 17 no REF NP_001234925 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2 [Homo sapiens]" . . . . . 100.00 1122 100.00 100.00 2.53e-35 . . . . 11082 1 18 no REF NP_001263390 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform b [Mus musculus]" . . . . . 100.00 1087 100.00 100.00 2.73e-35 . . . . 11082 1 19 no REF NP_001263391 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform c [Mus musculus]" . . . . . 100.00 1124 100.00 100.00 2.30e-35 . . . . 11082 1 20 no REF NP_001263392 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform d [Mus musculus]" . . . . . 100.00 1112 100.00 100.00 2.58e-35 . . . . 11082 1 21 no SP Q1AAU6 . "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" . . . . . 100.00 1144 100.00 100.00 1.81e-35 . . . . 11082 1 22 no SP Q9QWY8 . "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" . . . . . 100.00 1147 100.00 100.00 1.82e-35 . . . . 11082 1 23 no SP Q9ULH1 . "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" . . . . . 100.00 1129 100.00 100.00 2.32e-35 . . . . 11082 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 1069 VAL . 11082 1 2 1070 ARG . 11082 1 3 1071 ARG . 11082 1 4 1072 VAL . 11082 1 5 1073 LYS . 11082 1 6 1074 THR . 11082 1 7 1075 ILE . 11082 1 8 1076 TYR . 11082 1 9 1077 ASP . 11082 1 10 1078 CYS . 11082 1 11 1079 GLN . 11082 1 12 1080 ALA . 11082 1 13 1081 ASP . 11082 1 14 1082 ASN . 11082 1 15 1083 ASP . 11082 1 16 1084 ASP . 11082 1 17 1085 GLU . 11082 1 18 1086 LEU . 11082 1 19 1087 THR . 11082 1 20 1088 PHE . 11082 1 21 1089 ILE . 11082 1 22 1090 GLU . 11082 1 23 1091 GLY . 11082 1 24 1092 GLU . 11082 1 25 1093 VAL . 11082 1 26 1094 ILE . 11082 1 27 1095 ILE . 11082 1 28 1096 VAL . 11082 1 29 1097 THR . 11082 1 30 1098 GLY . 11082 1 31 1099 GLU . 11082 1 32 1100 GLU . 11082 1 33 1101 ASP . 11082 1 34 1102 GLN . 11082 1 35 1103 GLU . 11082 1 36 1104 TRP . 11082 1 37 1105 TRP . 11082 1 38 1106 ILE . 11082 1 39 1107 GLY . 11082 1 40 1108 HIS . 11082 1 41 1109 ILE . 11082 1 42 1110 GLU . 11082 1 43 1111 GLY . 11082 1 44 1112 GLN . 11082 1 45 1113 PRO . 11082 1 46 1114 GLU . 11082 1 47 1115 ARG . 11082 1 48 1116 LYS . 11082 1 49 1117 GLY . 11082 1 50 1118 VAL . 11082 1 51 1119 PHE . 11082 1 52 1120 PRO . 11082 1 53 1121 VAL . 11082 1 54 1122 SER . 11082 1 55 1123 PHE . 11082 1 56 1124 VAL . 11082 1 57 1125 HIS . 11082 1 58 1126 ILE . 11082 1 59 1127 LEU . 11082 1 60 1128 SER . 11082 1 61 1129 ASP . 11082 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 . VAL 1 1 11082 1 . ARG 2 2 11082 1 . ARG 3 3 11082 1 . VAL 4 4 11082 1 . LYS 5 5 11082 1 . THR 6 6 11082 1 . ILE 7 7 11082 1 . TYR 8 8 11082 1 . ASP 9 9 11082 1 . CYS 10 10 11082 1 . GLN 11 11 11082 1 . ALA 12 12 11082 1 . ASP 13 13 11082 1 . ASN 14 14 11082 1 . ASP 15 15 11082 1 . ASP 16 16 11082 1 . GLU 17 17 11082 1 . LEU 18 18 11082 1 . THR 19 19 11082 1 . PHE 20 20 11082 1 . ILE 21 21 11082 1 . GLU 22 22 11082 1 . GLY 23 23 11082 1 . GLU 24 24 11082 1 . VAL 25 25 11082 1 . ILE 26 26 11082 1 . ILE 27 27 11082 1 . VAL 28 28 11082 1 . THR 29 29 11082 1 . GLY 30 30 11082 1 . GLU 31 31 11082 1 . GLU 32 32 11082 1 . ASP 33 33 11082 1 . GLN 34 34 11082 1 . GLU 35 35 11082 1 . TRP 36 36 11082 1 . TRP 37 37 11082 1 . ILE 38 38 11082 1 . GLY 39 39 11082 1 . HIS 40 40 11082 1 . ILE 41 41 11082 1 . GLU 42 42 11082 1 . GLY 43 43 11082 1 . GLN 44 44 11082 1 . PRO 45 45 11082 1 . GLU 46 46 11082 1 . ARG 47 47 11082 1 . LYS 48 48 11082 1 . GLY 49 49 11082 1 . VAL 50 50 11082 1 . PHE 51 51 11082 1 . PRO 52 52 11082 1 . VAL 53 53 11082 1 . SER 54 54 11082 1 . PHE 55 55 11082 1 . VAL 56 56 11082 1 . HIS 57 57 11082 1 . ILE 58 58 11082 1 . LEU 59 59 11082 1 . SER 60 60 11082 1 . ASP 61 61 11082 1 stop_ save_ save_APC_SAMP1 _Entity.Sf_category entity _Entity.Sf_framecode APC_SAMP1 _Entity.Entry_ID 11082 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'APC SAMP1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CIISAMPTKSSRKAKKPAQ _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2050.522 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-31 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2RQU . "Solution Structure Of The Complex Between The Ddef1 Sh3 Domain And The Apc Samp1 Motif" . . . . . 100.00 19 100.00 100.00 1.29e-02 . . . . 11082 2 2 no DBJ BAE06083 . "APC variant protein [Homo sapiens]" . . . . . 100.00 2845 100.00 100.00 3.65e-02 . . . . 11082 2 3 no DBJ BAG10525 . "adenomatous polyposis coli protein [synthetic construct]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 4 no GB AAA03586 . "APC [Homo sapiens]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 5 no GB AAI11463 . "APC protein, partial [synthetic construct]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 6 no GB AAI11592 . "APC protein [synthetic construct]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 7 no GB AAI11931 . "APC protein, partial [synthetic construct]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 8 no GB AAI13359 . "Adenomatosis polyposis coli, partial [synthetic construct]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 9 no REF NP_000029 . "adenomatous polyposis coli protein isoform b [Homo sapiens]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 10 no REF NP_001069454 . "adenomatous polyposis coli protein [Bos taurus]" . . . . . 100.00 2851 100.00 100.00 3.87e-02 . . . . 11082 2 11 no REF NP_001120982 . "adenomatous polyposis coli protein isoform b [Homo sapiens]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 12 no REF NP_001120983 . "adenomatous polyposis coli protein isoform a [Homo sapiens]" . . . . . 100.00 2825 100.00 100.00 3.94e-02 . . . . 11082 2 13 no REF NP_001193359 . "adenomatous polyposis coli protein [Sus scrofa]" . . . . . 100.00 2847 100.00 100.00 3.76e-02 . . . . 11082 2 14 no SP P25054 . "RecName: Full=Adenomatous polyposis coli protein; Short=Protein APC; AltName: Full=Deleted in polyposis 2.5 [Homo sapiens]" . . . . . 100.00 2843 100.00 100.00 3.59e-02 . . . . 11082 2 15 no TPG DAA25893 . "TPA: adenomatous polyposis coli [Bos taurus]" . . . . . 100.00 2851 100.00 100.00 3.87e-02 . . . . 11082 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 1578 CYS . 11082 2 2 1579 ILE . 11082 2 3 1580 ILE . 11082 2 4 1581 SER . 11082 2 5 1582 ALA . 11082 2 6 1583 MET . 11082 2 7 1584 PRO . 11082 2 8 1585 THR . 11082 2 9 1586 LYS . 11082 2 10 1587 SER . 11082 2 11 1588 SER . 11082 2 12 1589 ARG . 11082 2 13 1590 LYS . 11082 2 14 1591 ALA . 11082 2 15 1592 LYS . 11082 2 16 1593 LYS . 11082 2 17 1594 PRO . 11082 2 18 1595 ALA . 11082 2 19 1596 GLN . 11082 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CYS 1 1 11082 2 . ILE 2 2 11082 2 . ILE 3 3 11082 2 . SER 4 4 11082 2 . ALA 5 5 11082 2 . MET 6 6 11082 2 . PRO 7 7 11082 2 . THR 8 8 11082 2 . LYS 9 9 11082 2 . SER 10 10 11082 2 . SER 11 11 11082 2 . ARG 12 12 11082 2 . LYS 13 13 11082 2 . ALA 14 14 11082 2 . LYS 15 15 11082 2 . LYS 16 16 11082 2 . PRO 17 17 11082 2 . ALA 18 18 11082 2 . GLN 19 19 11082 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 11082 _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 $DDEF1_SH3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11082 1 2 2 $APC_SAMP1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11082 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 11082 _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 $DDEF1_SH3 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 11082 1 2 2 $APC_SAMP1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 11082 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11082 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DDEF1 SH3' [U-15N] . . 1 $DDEF1_SH3 . protein 0.5 . . mM . . . . 11082 1 2 'APC SAMP1' [U-15N] . . 2 $APC_SAMP1 . protein 0.5 . . mM . . . . 11082 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 5 . . mM . . . . 11082 1 4 DTT [U-2H] . . . . . salt 5 . . mM . . . . 11082 1 5 'sodium azide' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11082 1 6 H2O . . . . . . solvent 90 . . % . . . . 11082 1 7 D2O . . . . . . solvent 10 . . % . . . . 11082 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11082 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DDEF1 SH3' '[U-13C; U-15N]' . . 1 $DDEF1_SH3 . protein 0.5 . . mM . . . . 11082 2 2 'APC SAMP1' '[U-13C; U-15N]' . . 2 $APC_SAMP1 . protein 0.5 . . mM . . . . 11082 2 3 'sodium phosphate' 'natural abundance' . . . . . buffer 5 . . mM . . . . 11082 2 4 DTT [U-2H] . . . . . salt 5 . . mM . . . . 11082 2 5 'sodium azide' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11082 2 6 H2O . . . . . . solvent 90 . . % . . . . 11082 2 7 D2O . . . . . . solvent 10 . . % . . . . 11082 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 11082 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'DDEF1 SH3' '[U-13C; U-15N]' . . 1 $DDEF1_SH3 . protein 0.5 . . mM . . . . 11082 3 2 'APC SAMP1' '[U-13C; U-15N]' . . 2 $APC_SAMP1 . protein 0.5 . . mM . . . . 11082 3 3 'sodium phosphate' 'natural abundance' . . . . . buffer 5 . . mM . . . . 11082 3 4 DTT [U-2H] . . . . . salt 5 . . mM . . . . 11082 3 5 'sodium phosphate' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11082 3 6 D2O . . . . . . solvent 100 . . % . . . . 11082 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 11082 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DDEF1 SH3' '[U-15% 13C; U-15N]' . . 1 $DDEF1_SH3 . protein 0.5 . . mM . . . . 11082 4 2 'APC SAMP1' '[U-15% 13C; U-15N]' . . 2 $APC_SAMP1 . protein 0.5 . . mM . . . . 11082 4 3 'sodium phosphate' 'natural abundance' . . . . . buffer 5 . . mM . . . . 11082 4 4 DTT [U-2H] . . . . . salt 5 . . mM . . . . 11082 4 5 'sodium azide' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11082 4 6 H2O . . . . . . solvent 90 . . % . . . . 11082 4 7 D2O . . . . . . solvent 10 . . % . . . . 11082 4 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 11082 _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 pH 7.2 . pH 11082 1 pressure 1 . atm 11082 1 temperature 278 . K 11082 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11082 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11082 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11082 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11082 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11082 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11082 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11082 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard and Kneller' . . 11082 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11082 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11082 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11082 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11082 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 11082 _Software.ID 5 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rieping, Habeck, Bardiaux, Bernard, Malliavin, and Nilges' . . 11082 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11082 5 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 11082 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11082 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 11082 _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 DRX . 600 . . . 11082 1 2 spectrometer_2 Bruker DRX . 800 . . . 11082 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 11082 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11082 1 7 '3D MQ-HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 9 '3D 15N-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 10 '3D aliphatic 13C-edited NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 11 '3D aromatic 13C-edited NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11082 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11082 1 13 '2D 1H-13C CT-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11082 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 11082 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.964 internal indirect 0.251449530 . . . . . . . . . 11082 1 H 1 water protons . . . . ppm 4.964 internal direct 1.0 . . . . . . . . . 11082 1 N 15 water protons . . . . ppm 4.964 internal indirect 0.101329118 . . . . . . . . . 11082 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 11082 _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' 1 $sample_1 isotropic 11082 1 2 '3D HNCA' 2 $sample_2 isotropic 11082 1 3 '3D HNCACB' 2 $sample_2 isotropic 11082 1 4 '3D CBCA(CO)NH' 2 $sample_2 isotropic 11082 1 5 '3D HNCO' 2 $sample_2 isotropic 11082 1 6 '3D HBHA(CO)NH' 2 $sample_2 isotropic 11082 1 7 '3D MQ-HCCH-TOCSY' 3 $sample_3 isotropic 11082 1 8 '3D HCCH-TOCSY' 3 $sample_3 isotropic 11082 1 9 '3D 15N-edited NOESY' 1 $sample_1 isotropic 11082 1 10 '3D aliphatic 13C-edited NOESY' 3 $sample_3 isotropic 11082 1 11 '3D aromatic 13C-edited NOESY' 3 $sample_3 isotropic 11082 1 12 '2D 1H-13C HSQC' 4 $sample_4 isotropic 11082 1 13 '2D 1H-13C CT-HSQC' 4 $sample_4 isotropic 11082 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG HA H 1 4.458 0.009 . 1 . . . . 1070 ARG HA . 11082 1 2 . 1 1 2 2 ARG HB2 H 1 1.923 0.008 . 2 . . . . 1070 ARG HB2 . 11082 1 3 . 1 1 2 2 ARG HB3 H 1 1.746 0.011 . 2 . . . . 1070 ARG HB3 . 11082 1 4 . 1 1 2 2 ARG HD2 H 1 2.892 0.013 . 2 . . . . 1070 ARG HD2 . 11082 1 5 . 1 1 2 2 ARG HD3 H 1 2.869 0.003 . 2 . . . . 1070 ARG HD3 . 11082 1 6 . 1 1 2 2 ARG HE H 1 7.166 0.003 . 1 . . . . 1070 ARG HE . 11082 1 7 . 1 1 2 2 ARG HG2 H 1 1.641 0.009 . 2 . . . . 1070 ARG HG2 . 11082 1 8 . 1 1 2 2 ARG HG3 H 1 1.443 0.006 . 2 . . . . 1070 ARG HG3 . 11082 1 9 . 1 1 2 2 ARG C C 13 173.738 0.000 . 1 . . . . 1070 ARG CO . 11082 1 10 . 1 1 2 2 ARG CA C 13 55.906 0.067 . 1 . . . . 1070 ARG CA . 11082 1 11 . 1 1 2 2 ARG CB C 13 32.143 0.032 . 1 . . . . 1070 ARG CB . 11082 1 12 . 1 1 2 2 ARG CD C 13 43.754 0.025 . 1 . . . . 1070 ARG CD . 11082 1 13 . 1 1 2 2 ARG CG C 13 26.292 0.037 . 1 . . . . 1070 ARG CG . 11082 1 14 . 1 1 2 2 ARG NE N 15 82.452 0.019 . 1 . . . . 1070 ARG NE . 11082 1 15 . 1 1 3 3 ARG H H 1 8.776 0.009 . 1 . . . . 1071 ARG H . 11082 1 16 . 1 1 3 3 ARG HA H 1 5.370 0.013 . 1 . . . . 1071 ARG HA . 11082 1 17 . 1 1 3 3 ARG HB2 H 1 1.508 0.021 . 2 . . . . 1071 ARG HB2 . 11082 1 18 . 1 1 3 3 ARG HB3 H 1 1.642 0.011 . 2 . . . . 1071 ARG HB3 . 11082 1 19 . 1 1 3 3 ARG HD2 H 1 3.083 0.011 . 2 . . . . 1071 ARG HD2 . 11082 1 20 . 1 1 3 3 ARG HE H 1 7.877 0.002 . 1 . . . . 1071 ARG HE . 11082 1 21 . 1 1 3 3 ARG HG2 H 1 1.462 0.008 . 2 . . . . 1071 ARG HG2 . 11082 1 22 . 1 1 3 3 ARG HG3 H 1 1.346 0.010 . 2 . . . . 1071 ARG HG3 . 11082 1 23 . 1 1 3 3 ARG C C 13 175.661 0.000 . 1 . . . . 1071 ARG CO . 11082 1 24 . 1 1 3 3 ARG CA C 13 54.484 0.046 . 1 . . . . 1071 ARG CA . 11082 1 25 . 1 1 3 3 ARG CB C 13 34.300 0.050 . 1 . . . . 1071 ARG CB . 11082 1 26 . 1 1 3 3 ARG CD C 13 43.218 0.055 . 1 . . . . 1071 ARG CD . 11082 1 27 . 1 1 3 3 ARG CG C 13 28.605 0.064 . 1 . . . . 1071 ARG CG . 11082 1 28 . 1 1 3 3 ARG N N 15 123.994 0.041 . 1 . . . . 1071 ARG N . 11082 1 29 . 1 1 3 3 ARG NE N 15 84.231 0.010 . 1 . . . . 1071 ARG NE . 11082 1 30 . 1 1 4 4 VAL H H 1 9.006 0.006 . 1 . . . . 1072 VAL H . 11082 1 31 . 1 1 4 4 VAL HA H 1 5.031 0.011 . 1 . . . . 1072 VAL HA . 11082 1 32 . 1 1 4 4 VAL HB H 1 1.844 0.010 . 1 . . . . 1072 VAL HB . 11082 1 33 . 1 1 4 4 VAL HG11 H 1 1.001 0.008 . 1 . . . . 1072 VAL HG11 . 11082 1 34 . 1 1 4 4 VAL HG12 H 1 1.001 0.008 . 1 . . . . 1072 VAL HG12 . 11082 1 35 . 1 1 4 4 VAL HG13 H 1 1.001 0.008 . 1 . . . . 1072 VAL HG13 . 11082 1 36 . 1 1 4 4 VAL HG21 H 1 0.544 0.011 . 1 . . . . 1072 VAL HG21 . 11082 1 37 . 1 1 4 4 VAL HG22 H 1 0.544 0.011 . 1 . . . . 1072 VAL HG22 . 11082 1 38 . 1 1 4 4 VAL HG23 H 1 0.544 0.011 . 1 . . . . 1072 VAL HG23 . 11082 1 39 . 1 1 4 4 VAL C C 13 172.191 0.000 . 1 . . . . 1072 VAL CO . 11082 1 40 . 1 1 4 4 VAL CA C 13 57.881 0.043 . 1 . . . . 1072 VAL CA . 11082 1 41 . 1 1 4 4 VAL CB C 13 34.888 0.099 . 1 . . . . 1072 VAL CB . 11082 1 42 . 1 1 4 4 VAL CG1 C 13 22.506 0.022 . 1 . . . . 1072 VAL CG1 . 11082 1 43 . 1 1 4 4 VAL CG2 C 13 20.556 0.023 . 1 . . . . 1072 VAL CG2 . 11082 1 44 . 1 1 4 4 VAL N N 15 113.582 0.063 . 1 . . . . 1072 VAL N . 11082 1 45 . 1 1 5 5 LYS H H 1 9.091 0.006 . 1 . . . . 1073 LYS H . 11082 1 46 . 1 1 5 5 LYS HA H 1 5.312 0.010 . 1 . . . . 1073 LYS HA . 11082 1 47 . 1 1 5 5 LYS HB2 H 1 1.595 0.017 . 2 . . . . 1073 LYS HB2 . 11082 1 48 . 1 1 5 5 LYS HB3 H 1 1.423 0.012 . 2 . . . . 1073 LYS HB3 . 11082 1 49 . 1 1 5 5 LYS HD2 H 1 1.563 0.005 . 2 . . . . 1073 LYS HD2 . 11082 1 50 . 1 1 5 5 LYS HE2 H 1 2.806 0.017 . 2 . . . . 1073 LYS HE2 . 11082 1 51 . 1 1 5 5 LYS HE3 H 1 2.763 0.006 . 2 . . . . 1073 LYS HE3 . 11082 1 52 . 1 1 5 5 LYS HG2 H 1 1.334 0.015 . 2 . . . . 1073 LYS HG2 . 11082 1 53 . 1 1 5 5 LYS HG3 H 1 1.119 0.008 . 2 . . . . 1073 LYS HG3 . 11082 1 54 . 1 1 5 5 LYS C C 13 176.283 0.000 . 1 . . . . 1073 LYS CO . 11082 1 55 . 1 1 5 5 LYS CA C 13 53.204 0.058 . 1 . . . . 1073 LYS CA . 11082 1 56 . 1 1 5 5 LYS CB C 13 36.354 0.037 . 1 . . . . 1073 LYS CB . 11082 1 57 . 1 1 5 5 LYS CD C 13 29.479 0.018 . 1 . . . . 1073 LYS CD . 11082 1 58 . 1 1 5 5 LYS CE C 13 41.564 0.032 . 1 . . . . 1073 LYS CE . 11082 1 59 . 1 1 5 5 LYS CG C 13 24.759 0.043 . 1 . . . . 1073 LYS CG . 11082 1 60 . 1 1 5 5 LYS N N 15 122.493 0.029 . 1 . . . . 1073 LYS N . 11082 1 61 . 1 1 6 6 THR H H 1 9.477 0.009 . 1 . . . . 1074 THR H . 11082 1 62 . 1 1 6 6 THR HA H 1 4.359 0.008 . 1 . . . . 1074 THR HA . 11082 1 63 . 1 1 6 6 THR HB H 1 4.479 0.013 . 1 . . . . 1074 THR HB . 11082 1 64 . 1 1 6 6 THR HG1 H 1 5.997 0.000 . 1 . . . . 1074 THR HG1 . 11082 1 65 . 1 1 6 6 THR HG21 H 1 0.027 0.010 . 1 . . . . 1074 THR HG21 . 11082 1 66 . 1 1 6 6 THR HG22 H 1 0.027 0.010 . 1 . . . . 1074 THR HG22 . 11082 1 67 . 1 1 6 6 THR HG23 H 1 0.027 0.010 . 1 . . . . 1074 THR HG23 . 11082 1 68 . 1 1 6 6 THR C C 13 177.041 0.000 . 1 . . . . 1074 THR CO . 11082 1 69 . 1 1 6 6 THR CA C 13 61.433 0.068 . 1 . . . . 1074 THR CA . 11082 1 70 . 1 1 6 6 THR CB C 13 69.264 0.073 . 1 . . . . 1074 THR CB . 11082 1 71 . 1 1 6 6 THR CG2 C 13 22.868 0.044 . 1 . . . . 1074 THR CG2 . 11082 1 72 . 1 1 6 6 THR N N 15 119.186 0.032 . 1 . . . . 1074 THR N . 11082 1 73 . 1 1 7 7 ILE H H 1 8.988 0.010 . 1 . . . . 1075 ILE H . 11082 1 74 . 1 1 7 7 ILE HA H 1 4.318 0.013 . 1 . . . . 1075 ILE HA . 11082 1 75 . 1 1 7 7 ILE HB H 1 1.560 0.009 . 1 . . . . 1075 ILE HB . 11082 1 76 . 1 1 7 7 ILE HD11 H 1 0.495 0.006 . 1 . . . . 1075 ILE HD11 . 11082 1 77 . 1 1 7 7 ILE HD12 H 1 0.495 0.006 . 1 . . . . 1075 ILE HD12 . 11082 1 78 . 1 1 7 7 ILE HD13 H 1 0.495 0.006 . 1 . . . . 1075 ILE HD13 . 11082 1 79 . 1 1 7 7 ILE HG12 H 1 0.716 0.012 . 2 . . . . 1075 ILE HG12 . 11082 1 80 . 1 1 7 7 ILE HG13 H 1 0.469 0.008 . 2 . . . . 1075 ILE HG13 . 11082 1 81 . 1 1 7 7 ILE HG21 H 1 0.404 0.013 . 1 . . . . 1075 ILE HG21 . 11082 1 82 . 1 1 7 7 ILE HG22 H 1 0.404 0.013 . 1 . . . . 1075 ILE HG22 . 11082 1 83 . 1 1 7 7 ILE HG23 H 1 0.404 0.013 . 1 . . . . 1075 ILE HG23 . 11082 1 84 . 1 1 7 7 ILE C C 13 173.303 0.000 . 1 . . . . 1075 ILE CO . 11082 1 85 . 1 1 7 7 ILE CA C 13 61.015 0.042 . 1 . . . . 1075 ILE CA . 11082 1 86 . 1 1 7 7 ILE CB C 13 38.946 0.036 . 1 . . . . 1075 ILE CB . 11082 1 87 . 1 1 7 7 ILE CD1 C 13 13.784 0.036 . 1 . . . . 1075 ILE CD1 . 11082 1 88 . 1 1 7 7 ILE CG1 C 13 26.484 0.056 . 1 . . . . 1075 ILE CG1 . 11082 1 89 . 1 1 7 7 ILE CG2 C 13 18.201 0.024 . 1 . . . . 1075 ILE CG2 . 11082 1 90 . 1 1 7 7 ILE N N 15 118.874 0.042 . 1 . . . . 1075 ILE N . 11082 1 91 . 1 1 8 8 TYR H H 1 7.439 0.009 . 1 . . . . 1076 TYR H . 11082 1 92 . 1 1 8 8 TYR HA H 1 4.671 0.008 . 1 . . . . 1076 TYR HA . 11082 1 93 . 1 1 8 8 TYR HB2 H 1 3.058 0.015 . 2 . . . . 1076 TYR HB2 . 11082 1 94 . 1 1 8 8 TYR HB3 H 1 2.362 0.025 . 2 . . . . 1076 TYR HB3 . 11082 1 95 . 1 1 8 8 TYR HD1 H 1 6.824 0.010 . 3 . . . . 1076 TYR HD1 . 11082 1 96 . 1 1 8 8 TYR HD2 H 1 6.824 0.010 . 3 . . . . 1076 TYR HD2 . 11082 1 97 . 1 1 8 8 TYR HE1 H 1 6.622 0.018 . 3 . . . . 1076 TYR HE1 . 11082 1 98 . 1 1 8 8 TYR HE2 H 1 6.622 0.018 . 3 . . . . 1076 TYR HE2 . 11082 1 99 . 1 1 8 8 TYR C C 13 173.471 0.000 . 1 . . . . 1076 TYR CO . 11082 1 100 . 1 1 8 8 TYR CA C 13 55.620 0.095 . 1 . . . . 1076 TYR CA . 11082 1 101 . 1 1 8 8 TYR CB C 13 43.179 0.053 . 1 . . . . 1076 TYR CB . 11082 1 102 . 1 1 8 8 TYR CD1 C 13 133.819 0.065 . 3 . . . . 1076 TYR CD1 . 11082 1 103 . 1 1 8 8 TYR CD2 C 13 133.819 0.065 . 3 . . . . 1076 TYR CD2 . 11082 1 104 . 1 1 8 8 TYR CE1 C 13 117.487 0.042 . 3 . . . . 1076 TYR CE1 . 11082 1 105 . 1 1 8 8 TYR CE2 C 13 117.487 0.042 . 3 . . . . 1076 TYR CE2 . 11082 1 106 . 1 1 8 8 TYR N N 15 116.652 0.044 . 1 . . . . 1076 TYR N . 11082 1 107 . 1 1 9 9 ASP H H 1 8.307 0.008 . 1 . . . . 1077 ASP H . 11082 1 108 . 1 1 9 9 ASP HA H 1 4.556 0.012 . 1 . . . . 1077 ASP HA . 11082 1 109 . 1 1 9 9 ASP HB2 H 1 2.754 0.015 . 2 . . . . 1077 ASP HB2 . 11082 1 110 . 1 1 9 9 ASP HB3 H 1 2.553 0.008 . 2 . . . . 1077 ASP HB3 . 11082 1 111 . 1 1 9 9 ASP C C 13 175.592 0.000 . 1 . . . . 1077 ASP CO . 11082 1 112 . 1 1 9 9 ASP CA C 13 54.536 0.074 . 1 . . . . 1077 ASP CA . 11082 1 113 . 1 1 9 9 ASP CB C 13 41.063 0.069 . 1 . . . . 1077 ASP CB . 11082 1 114 . 1 1 9 9 ASP N N 15 119.380 0.044 . 1 . . . . 1077 ASP N . 11082 1 115 . 1 1 10 10 CYS H H 1 8.403 0.006 . 1 . . . . 1078 CYS H . 11082 1 116 . 1 1 10 10 CYS HA H 1 4.209 0.007 . 1 . . . . 1078 CYS HA . 11082 1 117 . 1 1 10 10 CYS HB2 H 1 1.808 0.014 . 2 . . . . 1078 CYS HB2 . 11082 1 118 . 1 1 10 10 CYS HB3 H 1 0.631 0.008 . 2 . . . . 1078 CYS HB3 . 11082 1 119 . 1 1 10 10 CYS C C 13 171.991 0.000 . 1 . . . . 1078 CYS CO . 11082 1 120 . 1 1 10 10 CYS CA C 13 58.218 0.039 . 1 . . . . 1078 CYS CA . 11082 1 121 . 1 1 10 10 CYS CB C 13 29.887 0.063 . 1 . . . . 1078 CYS CB . 11082 1 122 . 1 1 10 10 CYS N N 15 120.538 0.051 . 1 . . . . 1078 CYS N . 11082 1 123 . 1 1 11 11 GLN H H 1 8.947 0.014 . 1 . . . . 1079 GLN H . 11082 1 124 . 1 1 11 11 GLN HA H 1 4.464 0.007 . 1 . . . . 1079 GLN HA . 11082 1 125 . 1 1 11 11 GLN HB2 H 1 1.897 0.008 . 2 . . . . 1079 GLN HB2 . 11082 1 126 . 1 1 11 11 GLN HG2 H 1 2.297 0.007 . 2 . . . . 1079 GLN HG2 . 11082 1 127 . 1 1 11 11 GLN HG3 H 1 2.211 0.011 . 2 . . . . 1079 GLN HG3 . 11082 1 128 . 1 1 11 11 GLN C C 13 174.397 0.000 . 1 . . . . 1079 GLN CO . 11082 1 129 . 1 1 11 11 GLN CA C 13 53.626 0.075 . 1 . . . . 1079 GLN CA . 11082 1 130 . 1 1 11 11 GLN CB C 13 29.706 0.098 . 1 . . . . 1079 GLN CB . 11082 1 131 . 1 1 11 11 GLN CG C 13 33.567 0.054 . 1 . . . . 1079 GLN CG . 11082 1 132 . 1 1 11 11 GLN N N 15 129.178 0.058 . 1 . . . . 1079 GLN N . 11082 1 133 . 1 1 12 12 ALA H H 1 7.999 0.008 . 1 . . . . 1080 ALA H . 11082 1 134 . 1 1 12 12 ALA HA H 1 4.032 0.004 . 1 . . . . 1080 ALA HA . 11082 1 135 . 1 1 12 12 ALA HB1 H 1 1.288 0.006 . 1 . . . . 1080 ALA HB1 . 11082 1 136 . 1 1 12 12 ALA HB2 H 1 1.288 0.006 . 1 . . . . 1080 ALA HB2 . 11082 1 137 . 1 1 12 12 ALA HB3 H 1 1.288 0.006 . 1 . . . . 1080 ALA HB3 . 11082 1 138 . 1 1 12 12 ALA C C 13 178.124 0.000 . 1 . . . . 1080 ALA CO . 11082 1 139 . 1 1 12 12 ALA CA C 13 53.013 0.093 . 1 . . . . 1080 ALA CA . 11082 1 140 . 1 1 12 12 ALA CB C 13 20.797 0.075 . 1 . . . . 1080 ALA CB . 11082 1 141 . 1 1 12 12 ALA N N 15 126.406 0.042 . 1 . . . . 1080 ALA N . 11082 1 142 . 1 1 13 13 ASP H H 1 8.961 0.008 . 1 . . . . 1081 ASP H . 11082 1 143 . 1 1 13 13 ASP HA H 1 4.693 0.007 . 1 . . . . 1081 ASP HA . 11082 1 144 . 1 1 13 13 ASP HB2 H 1 2.766 0.011 . 2 . . . . 1081 ASP HB2 . 11082 1 145 . 1 1 13 13 ASP HB3 H 1 2.669 0.015 . 2 . . . . 1081 ASP HB3 . 11082 1 146 . 1 1 13 13 ASP C C 13 174.992 0.000 . 1 . . . . 1081 ASP CO . 11082 1 147 . 1 1 13 13 ASP CA C 13 54.675 0.057 . 1 . . . . 1081 ASP CA . 11082 1 148 . 1 1 13 13 ASP CB C 13 42.759 0.041 . 1 . . . . 1081 ASP CB . 11082 1 149 . 1 1 13 13 ASP N N 15 120.488 0.037 . 1 . . . . 1081 ASP N . 11082 1 150 . 1 1 14 14 ASN H H 1 7.037 0.009 . 1 . . . . 1082 ASN H . 11082 1 151 . 1 1 14 14 ASN HA H 1 4.870 0.009 . 1 . . . . 1082 ASN HA . 11082 1 152 . 1 1 14 14 ASN HB2 H 1 2.587 0.016 . 2 . . . . 1082 ASN HB2 . 11082 1 153 . 1 1 14 14 ASN HB3 H 1 2.130 0.010 . 2 . . . . 1082 ASN HB3 . 11082 1 154 . 1 1 14 14 ASN HD21 H 1 8.073 0.000 . 2 . . . . 1082 ASN HD21 . 11082 1 155 . 1 1 14 14 ASN HD22 H 1 6.983 0.003 . 2 . . . . 1082 ASN HD22 . 11082 1 156 . 1 1 14 14 ASN C C 13 175.963 0.000 . 1 . . . . 1082 ASN CO . 11082 1 157 . 1 1 14 14 ASN CA C 13 51.610 0.098 . 1 . . . . 1082 ASN CA . 11082 1 158 . 1 1 14 14 ASN CB C 13 43.878 0.047 . 1 . . . . 1082 ASN CB . 11082 1 159 . 1 1 14 14 ASN N N 15 114.345 0.064 . 1 . . . . 1082 ASN N . 11082 1 160 . 1 1 14 14 ASN ND2 N 15 118.076 0.016 . 1 . . . . 1082 ASN ND2 . 11082 1 161 . 1 1 15 15 ASP H H 1 8.903 0.009 . 1 . . . . 1083 ASP H . 11082 1 162 . 1 1 15 15 ASP HA H 1 4.297 0.007 . 1 . . . . 1083 ASP HA . 11082 1 163 . 1 1 15 15 ASP HB2 H 1 2.728 0.003 . 2 . . . . 1083 ASP HB2 . 11082 1 164 . 1 1 15 15 ASP HB3 H 1 2.651 0.010 . 2 . . . . 1083 ASP HB3 . 11082 1 165 . 1 1 15 15 ASP C C 13 175.522 0.000 . 1 . . . . 1083 ASP CO . 11082 1 166 . 1 1 15 15 ASP CA C 13 56.634 0.095 . 1 . . . . 1083 ASP CA . 11082 1 167 . 1 1 15 15 ASP CB C 13 40.231 0.082 . 1 . . . . 1083 ASP CB . 11082 1 168 . 1 1 15 15 ASP N N 15 119.794 0.031 . 1 . . . . 1083 ASP N . 11082 1 169 . 1 1 16 16 ASP H H 1 8.153 0.009 . 1 . . . . 1084 ASP H . 11082 1 170 . 1 1 16 16 ASP HA H 1 4.670 0.009 . 1 . . . . 1084 ASP HA . 11082 1 171 . 1 1 16 16 ASP HB2 H 1 3.030 0.008 . 2 . . . . 1084 ASP HB2 . 11082 1 172 . 1 1 16 16 ASP HB3 H 1 2.526 0.018 . 2 . . . . 1084 ASP HB3 . 11082 1 173 . 1 1 16 16 ASP C C 13 176.419 0.000 . 1 . . . . 1084 ASP CO . 11082 1 174 . 1 1 16 16 ASP CA C 13 52.334 0.075 . 1 . . . . 1084 ASP CA . 11082 1 175 . 1 1 16 16 ASP CB C 13 39.224 0.042 . 1 . . . . 1084 ASP CB . 11082 1 176 . 1 1 16 16 ASP N N 15 116.091 0.026 . 1 . . . . 1084 ASP N . 11082 1 177 . 1 1 17 17 GLU H H 1 7.662 0.007 . 1 . . . . 1085 GLU H . 11082 1 178 . 1 1 17 17 GLU HA H 1 4.869 0.010 . 1 . . . . 1085 GLU HA . 11082 1 179 . 1 1 17 17 GLU HB2 H 1 2.284 0.030 . 2 . . . . 1085 GLU HB2 . 11082 1 180 . 1 1 17 17 GLU HB3 H 1 2.137 0.025 . 2 . . . . 1085 GLU HB3 . 11082 1 181 . 1 1 17 17 GLU HG2 H 1 2.243 0.049 . 2 . . . . 1085 GLU HG2 . 11082 1 182 . 1 1 17 17 GLU HG3 H 1 2.054 0.008 . 2 . . . . 1085 GLU HG3 . 11082 1 183 . 1 1 17 17 GLU C C 13 175.313 0.000 . 1 . . . . 1085 GLU CO . 11082 1 184 . 1 1 17 17 GLU CA C 13 54.888 0.036 . 1 . . . . 1085 GLU CA . 11082 1 185 . 1 1 17 17 GLU CB C 13 31.539 0.017 . 1 . . . . 1085 GLU CB . 11082 1 186 . 1 1 17 17 GLU N N 15 120.018 0.056 . 1 . . . . 1085 GLU N . 11082 1 187 . 1 1 18 18 LEU H H 1 8.203 0.007 . 1 . . . . 1086 LEU H . 11082 1 188 . 1 1 18 18 LEU HA H 1 4.444 0.008 . 1 . . . . 1086 LEU HA . 11082 1 189 . 1 1 18 18 LEU HB2 H 1 1.737 0.007 . 2 . . . . 1086 LEU HB2 . 11082 1 190 . 1 1 18 18 LEU HB3 H 1 1.034 0.019 . 2 . . . . 1086 LEU HB3 . 11082 1 191 . 1 1 18 18 LEU HD11 H 1 0.808 0.009 . 1 . . . . 1086 LEU HD11 . 11082 1 192 . 1 1 18 18 LEU HD12 H 1 0.808 0.009 . 1 . . . . 1086 LEU HD12 . 11082 1 193 . 1 1 18 18 LEU HD13 H 1 0.808 0.009 . 1 . . . . 1086 LEU HD13 . 11082 1 194 . 1 1 18 18 LEU HD21 H 1 0.599 0.006 . 1 . . . . 1086 LEU HD21 . 11082 1 195 . 1 1 18 18 LEU HD22 H 1 0.599 0.006 . 1 . . . . 1086 LEU HD22 . 11082 1 196 . 1 1 18 18 LEU HD23 H 1 0.599 0.006 . 1 . . . . 1086 LEU HD23 . 11082 1 197 . 1 1 18 18 LEU HG H 1 1.537 0.011 . 1 . . . . 1086 LEU HG . 11082 1 198 . 1 1 18 18 LEU C C 13 175.398 0.000 . 1 . . . . 1086 LEU CO . 11082 1 199 . 1 1 18 18 LEU CA C 13 54.119 0.056 . 1 . . . . 1086 LEU CA . 11082 1 200 . 1 1 18 18 LEU CB C 13 45.635 0.043 . 1 . . . . 1086 LEU CB . 11082 1 201 . 1 1 18 18 LEU CD1 C 13 23.298 0.073 . 1 . . . . 1086 LEU CD1 . 11082 1 202 . 1 1 18 18 LEU CD2 C 13 25.435 0.027 . 1 . . . . 1086 LEU CD2 . 11082 1 203 . 1 1 18 18 LEU CG C 13 27.187 0.018 . 1 . . . . 1086 LEU CG . 11082 1 204 . 1 1 18 18 LEU N N 15 122.907 0.054 . 1 . . . . 1086 LEU N . 11082 1 205 . 1 1 19 19 THR H H 1 8.377 0.008 . 1 . . . . 1087 THR H . 11082 1 206 . 1 1 19 19 THR HA H 1 4.668 0.006 . 1 . . . . 1087 THR HA . 11082 1 207 . 1 1 19 19 THR HB H 1 3.966 0.012 . 1 . . . . 1087 THR HB . 11082 1 208 . 1 1 19 19 THR HG21 H 1 1.335 0.006 . 1 . . . . 1087 THR HG21 . 11082 1 209 . 1 1 19 19 THR HG22 H 1 1.335 0.006 . 1 . . . . 1087 THR HG22 . 11082 1 210 . 1 1 19 19 THR HG23 H 1 1.335 0.006 . 1 . . . . 1087 THR HG23 . 11082 1 211 . 1 1 19 19 THR C C 13 174.266 0.000 . 1 . . . . 1087 THR CO . 11082 1 212 . 1 1 19 19 THR CA C 13 61.595 0.064 . 1 . . . . 1087 THR CA . 11082 1 213 . 1 1 19 19 THR CB C 13 70.169 0.062 . 1 . . . . 1087 THR CB . 11082 1 214 . 1 1 19 19 THR CG2 C 13 22.234 0.058 . 1 . . . . 1087 THR CG2 . 11082 1 215 . 1 1 19 19 THR N N 15 124.904 0.046 . 1 . . . . 1087 THR N . 11082 1 216 . 1 1 20 20 PHE H H 1 8.904 0.007 . 1 . . . . 1088 PHE H . 11082 1 217 . 1 1 20 20 PHE HA H 1 4.707 0.008 . 1 . . . . 1088 PHE HA . 11082 1 218 . 1 1 20 20 PHE HB2 H 1 3.473 0.018 . 2 . . . . 1088 PHE HB2 . 11082 1 219 . 1 1 20 20 PHE HB3 H 1 2.777 0.012 . 2 . . . . 1088 PHE HB3 . 11082 1 220 . 1 1 20 20 PHE HD1 H 1 6.688 0.005 . 3 . . . . 1088 PHE HD1 . 11082 1 221 . 1 1 20 20 PHE HD2 H 1 6.688 0.005 . 3 . . . . 1088 PHE HD2 . 11082 1 222 . 1 1 20 20 PHE HE1 H 1 7.247 0.005 . 3 . . . . 1088 PHE HE1 . 11082 1 223 . 1 1 20 20 PHE HE2 H 1 7.247 0.005 . 3 . . . . 1088 PHE HE2 . 11082 1 224 . 1 1 20 20 PHE C C 13 174.652 0.000 . 1 . . . . 1088 PHE CO . 11082 1 225 . 1 1 20 20 PHE CA C 13 55.876 0.054 . 1 . . . . 1088 PHE CA . 11082 1 226 . 1 1 20 20 PHE CB C 13 40.173 0.094 . 1 . . . . 1088 PHE CB . 11082 1 227 . 1 1 20 20 PHE CD1 C 13 133.497 0.060 . 3 . . . . 1088 PHE CD1 . 11082 1 228 . 1 1 20 20 PHE CD2 C 13 133.497 0.060 . 3 . . . . 1088 PHE CD2 . 11082 1 229 . 1 1 20 20 PHE CE1 C 13 133.405 0.027 . 3 . . . . 1088 PHE CE1 . 11082 1 230 . 1 1 20 20 PHE CE2 C 13 133.405 0.027 . 3 . . . . 1088 PHE CE2 . 11082 1 231 . 1 1 20 20 PHE N N 15 121.901 0.046 . 1 . . . . 1088 PHE N . 11082 1 232 . 1 1 21 21 ILE H H 1 9.389 0.007 . 1 . . . . 1089 ILE H . 11082 1 233 . 1 1 21 21 ILE HA H 1 5.071 0.008 . 1 . . . . 1089 ILE HA . 11082 1 234 . 1 1 21 21 ILE HB H 1 2.016 0.009 . 1 . . . . 1089 ILE HB . 11082 1 235 . 1 1 21 21 ILE HD11 H 1 0.810 0.007 . 1 . . . . 1089 ILE HD11 . 11082 1 236 . 1 1 21 21 ILE HD12 H 1 0.810 0.007 . 1 . . . . 1089 ILE HD12 . 11082 1 237 . 1 1 21 21 ILE HD13 H 1 0.810 0.007 . 1 . . . . 1089 ILE HD13 . 11082 1 238 . 1 1 21 21 ILE HG12 H 1 1.277 0.012 . 2 . . . . 1089 ILE HG12 . 11082 1 239 . 1 1 21 21 ILE HG13 H 1 0.970 0.014 . 2 . . . . 1089 ILE HG13 . 11082 1 240 . 1 1 21 21 ILE HG21 H 1 0.826 0.007 . 1 . . . . 1089 ILE HG21 . 11082 1 241 . 1 1 21 21 ILE HG22 H 1 0.826 0.007 . 1 . . . . 1089 ILE HG22 . 11082 1 242 . 1 1 21 21 ILE HG23 H 1 0.826 0.007 . 1 . . . . 1089 ILE HG23 . 11082 1 243 . 1 1 21 21 ILE C C 13 177.018 0.000 . 1 . . . . 1089 ILE CO . 11082 1 244 . 1 1 21 21 ILE CA C 13 59.425 0.054 . 1 . . . . 1089 ILE CA . 11082 1 245 . 1 1 21 21 ILE CB C 13 41.958 0.046 . 1 . . . . 1089 ILE CB . 11082 1 246 . 1 1 21 21 ILE CD1 C 13 13.945 0.028 . 1 . . . . 1089 ILE CD1 . 11082 1 247 . 1 1 21 21 ILE CG2 C 13 17.650 0.034 . 1 . . . . 1089 ILE CG2 . 11082 1 248 . 1 1 21 21 ILE N N 15 116.291 0.053 . 1 . . . . 1089 ILE N . 11082 1 249 . 1 1 22 22 GLU H H 1 8.880 0.007 . 1 . . . . 1090 GLU H . 11082 1 250 . 1 1 22 22 GLU HA H 1 3.432 0.006 . 1 . . . . 1090 GLU HA . 11082 1 251 . 1 1 22 22 GLU HB2 H 1 1.848 0.011 . 2 . . . . 1090 GLU HB2 . 11082 1 252 . 1 1 22 22 GLU HB3 H 1 1.595 0.014 . 2 . . . . 1090 GLU HB3 . 11082 1 253 . 1 1 22 22 GLU HG2 H 1 2.054 0.006 . 2 . . . . 1090 GLU HG2 . 11082 1 254 . 1 1 22 22 GLU HG3 H 1 1.860 0.004 . 2 . . . . 1090 GLU HG3 . 11082 1 255 . 1 1 22 22 GLU C C 13 175.797 0.000 . 1 . . . . 1090 GLU CO . 11082 1 256 . 1 1 22 22 GLU CA C 13 58.112 0.054 . 1 . . . . 1090 GLU CA . 11082 1 257 . 1 1 22 22 GLU CB C 13 29.569 0.073 . 1 . . . . 1090 GLU CB . 11082 1 258 . 1 1 22 22 GLU CG C 13 35.279 0.042 . 1 . . . . 1090 GLU CG . 11082 1 259 . 1 1 22 22 GLU N N 15 123.254 0.033 . 1 . . . . 1090 GLU N . 11082 1 260 . 1 1 23 23 GLY H H 1 8.259 0.007 . 1 . . . . 1091 GLY H . 11082 1 261 . 1 1 23 23 GLY HA2 H 1 4.120 0.011 . 2 . . . . 1091 GLY HA2 . 11082 1 262 . 1 1 23 23 GLY HA3 H 1 3.453 0.007 . 2 . . . . 1091 GLY HA3 . 11082 1 263 . 1 1 23 23 GLY C C 13 174.377 0.000 . 1 . . . . 1091 GLY CO . 11082 1 264 . 1 1 23 23 GLY CA C 13 45.435 0.100 . 1 . . . . 1091 GLY CA . 11082 1 265 . 1 1 23 23 GLY N N 15 114.797 0.035 . 1 . . . . 1091 GLY N . 11082 1 266 . 1 1 24 24 GLU H H 1 8.019 0.008 . 1 . . . . 1092 GLU H . 11082 1 267 . 1 1 24 24 GLU HA H 1 4.392 0.007 . 1 . . . . 1092 GLU HA . 11082 1 268 . 1 1 24 24 GLU HB2 H 1 1.951 0.006 . 2 . . . . 1092 GLU HB2 . 11082 1 269 . 1 1 24 24 GLU HB3 H 1 1.811 0.011 . 2 . . . . 1092 GLU HB3 . 11082 1 270 . 1 1 24 24 GLU HG2 H 1 2.584 0.012 . 2 . . . . 1092 GLU HG2 . 11082 1 271 . 1 1 24 24 GLU HG3 H 1 1.795 0.008 . 2 . . . . 1092 GLU HG3 . 11082 1 272 . 1 1 24 24 GLU C C 13 173.655 0.000 . 1 . . . . 1092 GLU CO . 11082 1 273 . 1 1 24 24 GLU CA C 13 56.935 0.046 . 1 . . . . 1092 GLU CA . 11082 1 274 . 1 1 24 24 GLU CB C 13 31.647 0.063 . 1 . . . . 1092 GLU CB . 11082 1 275 . 1 1 24 24 GLU CG C 13 38.545 0.066 . 1 . . . . 1092 GLU CG . 11082 1 276 . 1 1 24 24 GLU N N 15 120.530 0.042 . 1 . . . . 1092 GLU N . 11082 1 277 . 1 1 25 25 VAL H H 1 8.519 0.008 . 1 . . . . 1093 VAL H . 11082 1 278 . 1 1 25 25 VAL HA H 1 4.844 0.016 . 1 . . . . 1093 VAL HA . 11082 1 279 . 1 1 25 25 VAL HB H 1 1.849 0.010 . 1 . . . . 1093 VAL HB . 11082 1 280 . 1 1 25 25 VAL HG11 H 1 0.725 0.022 . 1 . . . . 1093 VAL HG11 . 11082 1 281 . 1 1 25 25 VAL HG12 H 1 0.725 0.022 . 1 . . . . 1093 VAL HG12 . 11082 1 282 . 1 1 25 25 VAL HG13 H 1 0.725 0.022 . 1 . . . . 1093 VAL HG13 . 11082 1 283 . 1 1 25 25 VAL HG21 H 1 0.793 0.011 . 1 . . . . 1093 VAL HG21 . 11082 1 284 . 1 1 25 25 VAL HG22 H 1 0.793 0.011 . 1 . . . . 1093 VAL HG22 . 11082 1 285 . 1 1 25 25 VAL HG23 H 1 0.793 0.011 . 1 . . . . 1093 VAL HG23 . 11082 1 286 . 1 1 25 25 VAL C C 13 174.933 0.000 . 1 . . . . 1093 VAL CO . 11082 1 287 . 1 1 25 25 VAL CA C 13 61.034 0.076 . 1 . . . . 1093 VAL CA . 11082 1 288 . 1 1 25 25 VAL CB C 13 33.258 0.127 . 1 . . . . 1093 VAL CB . 11082 1 289 . 1 1 25 25 VAL CG1 C 13 21.441 0.013 . 1 . . . . 1093 VAL CG1 . 11082 1 290 . 1 1 25 25 VAL CG2 C 13 21.541 0.033 . 1 . . . . 1093 VAL CG2 . 11082 1 291 . 1 1 25 25 VAL N N 15 121.223 0.055 . 1 . . . . 1093 VAL N . 11082 1 292 . 1 1 26 26 ILE H H 1 8.855 0.006 . 1 . . . . 1094 ILE H . 11082 1 293 . 1 1 26 26 ILE HA H 1 4.225 0.007 . 1 . . . . 1094 ILE HA . 11082 1 294 . 1 1 26 26 ILE HB H 1 0.842 0.012 . 1 . . . . 1094 ILE HB . 11082 1 295 . 1 1 26 26 ILE HD11 H 1 -0.969 0.004 . 1 . . . . 1094 ILE HD11 . 11082 1 296 . 1 1 26 26 ILE HD12 H 1 -0.969 0.004 . 1 . . . . 1094 ILE HD12 . 11082 1 297 . 1 1 26 26 ILE HD13 H 1 -0.969 0.004 . 1 . . . . 1094 ILE HD13 . 11082 1 298 . 1 1 26 26 ILE HG12 H 1 0.725 0.012 . 2 . . . . 1094 ILE HG12 . 11082 1 299 . 1 1 26 26 ILE HG13 H 1 -0.095 0.006 . 2 . . . . 1094 ILE HG13 . 11082 1 300 . 1 1 26 26 ILE HG21 H 1 0.120 0.008 . 1 . . . . 1094 ILE HG21 . 11082 1 301 . 1 1 26 26 ILE HG22 H 1 0.120 0.008 . 1 . . . . 1094 ILE HG22 . 11082 1 302 . 1 1 26 26 ILE HG23 H 1 0.120 0.008 . 1 . . . . 1094 ILE HG23 . 11082 1 303 . 1 1 26 26 ILE C C 13 174.928 0.000 . 1 . . . . 1094 ILE CO . 11082 1 304 . 1 1 26 26 ILE CA C 13 58.974 0.101 . 1 . . . . 1094 ILE CA . 11082 1 305 . 1 1 26 26 ILE CB C 13 40.884 0.065 . 1 . . . . 1094 ILE CB . 11082 1 306 . 1 1 26 26 ILE CD1 C 13 13.193 0.040 . 1 . . . . 1094 ILE CD1 . 11082 1 307 . 1 1 26 26 ILE CG2 C 13 17.116 0.032 . 1 . . . . 1094 ILE CG2 . 11082 1 308 . 1 1 26 26 ILE N N 15 127.242 0.030 . 1 . . . . 1094 ILE N . 11082 1 309 . 1 1 27 27 ILE H H 1 8.964 0.009 . 1 . . . . 1095 ILE H . 11082 1 310 . 1 1 27 27 ILE HA H 1 4.217 0.005 . 1 . . . . 1095 ILE HA . 11082 1 311 . 1 1 27 27 ILE HB H 1 0.863 0.005 . 1 . . . . 1095 ILE HB . 11082 1 312 . 1 1 27 27 ILE HD11 H 1 0.777 0.005 . 1 . . . . 1095 ILE HD11 . 11082 1 313 . 1 1 27 27 ILE HD12 H 1 0.777 0.005 . 1 . . . . 1095 ILE HD12 . 11082 1 314 . 1 1 27 27 ILE HD13 H 1 0.777 0.005 . 1 . . . . 1095 ILE HD13 . 11082 1 315 . 1 1 27 27 ILE HG12 H 1 1.300 0.012 . 2 . . . . 1095 ILE HG12 . 11082 1 316 . 1 1 27 27 ILE HG13 H 1 1.021 0.018 . 2 . . . . 1095 ILE HG13 . 11082 1 317 . 1 1 27 27 ILE HG21 H 1 0.670 0.010 . 1 . . . . 1095 ILE HG21 . 11082 1 318 . 1 1 27 27 ILE HG22 H 1 0.670 0.010 . 1 . . . . 1095 ILE HG22 . 11082 1 319 . 1 1 27 27 ILE HG23 H 1 0.670 0.010 . 1 . . . . 1095 ILE HG23 . 11082 1 320 . 1 1 27 27 ILE C C 13 175.081 0.000 . 1 . . . . 1095 ILE CO . 11082 1 321 . 1 1 27 27 ILE CA C 13 58.649 0.080 . 1 . . . . 1095 ILE CA . 11082 1 322 . 1 1 27 27 ILE CB C 13 36.326 0.053 . 1 . . . . 1095 ILE CB . 11082 1 323 . 1 1 27 27 ILE CD1 C 13 11.903 0.027 . 1 . . . . 1095 ILE CD1 . 11082 1 324 . 1 1 27 27 ILE CG2 C 13 17.180 0.025 . 1 . . . . 1095 ILE CG2 . 11082 1 325 . 1 1 27 27 ILE N N 15 126.748 0.041 . 1 . . . . 1095 ILE N . 11082 1 326 . 1 1 28 28 VAL H H 1 8.524 0.009 . 1 . . . . 1096 VAL H . 11082 1 327 . 1 1 28 28 VAL HA H 1 4.310 0.006 . 1 . . . . 1096 VAL HA . 11082 1 328 . 1 1 28 28 VAL HB H 1 1.938 0.014 . 1 . . . . 1096 VAL HB . 11082 1 329 . 1 1 28 28 VAL HG11 H 1 0.979 0.007 . 1 . . . . 1096 VAL HG11 . 11082 1 330 . 1 1 28 28 VAL HG12 H 1 0.979 0.007 . 1 . . . . 1096 VAL HG12 . 11082 1 331 . 1 1 28 28 VAL HG13 H 1 0.979 0.007 . 1 . . . . 1096 VAL HG13 . 11082 1 332 . 1 1 28 28 VAL HG21 H 1 1.196 0.009 . 1 . . . . 1096 VAL HG21 . 11082 1 333 . 1 1 28 28 VAL HG22 H 1 1.196 0.009 . 1 . . . . 1096 VAL HG22 . 11082 1 334 . 1 1 28 28 VAL HG23 H 1 1.196 0.009 . 1 . . . . 1096 VAL HG23 . 11082 1 335 . 1 1 28 28 VAL C C 13 177.159 0.000 . 1 . . . . 1096 VAL CO . 11082 1 336 . 1 1 28 28 VAL CA C 13 63.605 0.044 . 1 . . . . 1096 VAL CA . 11082 1 337 . 1 1 28 28 VAL CB C 13 32.230 0.018 . 1 . . . . 1096 VAL CB . 11082 1 338 . 1 1 28 28 VAL CG1 C 13 21.761 0.027 . 1 . . . . 1096 VAL CG1 . 11082 1 339 . 1 1 28 28 VAL CG2 C 13 23.834 0.037 . 1 . . . . 1096 VAL CG2 . 11082 1 340 . 1 1 28 28 VAL N N 15 127.299 0.042 . 1 . . . . 1096 VAL N . 11082 1 341 . 1 1 29 29 THR H H 1 9.736 0.009 . 1 . . . . 1097 THR H . 11082 1 342 . 1 1 29 29 THR HA H 1 4.523 0.007 . 1 . . . . 1097 THR HA . 11082 1 343 . 1 1 29 29 THR HB H 1 4.406 0.009 . 1 . . . . 1097 THR HB . 11082 1 344 . 1 1 29 29 THR HG21 H 1 1.265 0.007 . 1 . . . . 1097 THR HG21 . 11082 1 345 . 1 1 29 29 THR HG22 H 1 1.265 0.007 . 1 . . . . 1097 THR HG22 . 11082 1 346 . 1 1 29 29 THR HG23 H 1 1.265 0.007 . 1 . . . . 1097 THR HG23 . 11082 1 347 . 1 1 29 29 THR C C 13 174.762 0.000 . 1 . . . . 1097 THR CO . 11082 1 348 . 1 1 29 29 THR CA C 13 61.404 0.074 . 1 . . . . 1097 THR CA . 11082 1 349 . 1 1 29 29 THR CB C 13 69.351 0.071 . 1 . . . . 1097 THR CB . 11082 1 350 . 1 1 29 29 THR CG2 C 13 21.177 0.029 . 1 . . . . 1097 THR CG2 . 11082 1 351 . 1 1 29 29 THR N N 15 120.130 0.048 . 1 . . . . 1097 THR N . 11082 1 352 . 1 1 30 30 GLY H H 1 8.068 0.006 . 1 . . . . 1098 GLY H . 11082 1 353 . 1 1 30 30 GLY HA2 H 1 4.055 0.012 . 2 . . . . 1098 GLY HA2 . 11082 1 354 . 1 1 30 30 GLY HA3 H 1 3.880 0.010 . 2 . . . . 1098 GLY HA3 . 11082 1 355 . 1 1 30 30 GLY C C 13 170.163 0.000 . 1 . . . . 1098 GLY CO . 11082 1 356 . 1 1 30 30 GLY CA C 13 45.316 0.073 . 1 . . . . 1098 GLY CA . 11082 1 357 . 1 1 30 30 GLY N N 15 110.915 0.029 . 1 . . . . 1098 GLY N . 11082 1 358 . 1 1 31 31 GLU H H 1 8.547 0.010 . 1 . . . . 1099 GLU H . 11082 1 359 . 1 1 31 31 GLU HA H 1 4.663 0.011 . 1 . . . . 1099 GLU HA . 11082 1 360 . 1 1 31 31 GLU HB2 H 1 1.871 0.009 . 2 . . . . 1099 GLU HB2 . 11082 1 361 . 1 1 31 31 GLU HB3 H 1 1.637 0.008 . 2 . . . . 1099 GLU HB3 . 11082 1 362 . 1 1 31 31 GLU HG2 H 1 1.535 0.017 . 2 . . . . 1099 GLU HG2 . 11082 1 363 . 1 1 31 31 GLU HG3 H 1 1.073 0.006 . 2 . . . . 1099 GLU HG3 . 11082 1 364 . 1 1 31 31 GLU C C 13 175.251 0.000 . 1 . . . . 1099 GLU CO . 11082 1 365 . 1 1 31 31 GLU CA C 13 55.483 0.053 . 1 . . . . 1099 GLU CA . 11082 1 366 . 1 1 31 31 GLU CB C 13 32.349 0.039 . 1 . . . . 1099 GLU CB . 11082 1 367 . 1 1 31 31 GLU CG C 13 34.290 0.036 . 1 . . . . 1099 GLU CG . 11082 1 368 . 1 1 31 31 GLU N N 15 116.278 0.045 . 1 . . . . 1099 GLU N . 11082 1 369 . 1 1 32 32 GLU H H 1 8.964 0.009 . 1 . . . . 1100 GLU H . 11082 1 370 . 1 1 32 32 GLU HA H 1 4.365 0.009 . 1 . . . . 1100 GLU HA . 11082 1 371 . 1 1 32 32 GLU HB2 H 1 2.155 0.013 . 2 . . . . 1100 GLU HB2 . 11082 1 372 . 1 1 32 32 GLU HB3 H 1 1.890 0.008 . 2 . . . . 1100 GLU HB3 . 11082 1 373 . 1 1 32 32 GLU HG2 H 1 2.049 0.005 . 2 . . . . 1100 GLU HG2 . 11082 1 374 . 1 1 32 32 GLU HG3 H 1 1.883 0.003 . 2 . . . . 1100 GLU HG3 . 11082 1 375 . 1 1 32 32 GLU C C 13 176.125 0.000 . 1 . . . . 1100 GLU CO . 11082 1 376 . 1 1 32 32 GLU CA C 13 58.896 0.058 . 1 . . . . 1100 GLU CA . 11082 1 377 . 1 1 32 32 GLU CB C 13 30.824 0.036 . 1 . . . . 1100 GLU CB . 11082 1 378 . 1 1 32 32 GLU CG C 13 37.803 0.038 . 1 . . . . 1100 GLU CG . 11082 1 379 . 1 1 32 32 GLU N N 15 126.595 0.065 . 1 . . . . 1100 GLU N . 11082 1 380 . 1 1 33 33 ASP H H 1 9.075 0.006 . 1 . . . . 1101 ASP H . 11082 1 381 . 1 1 33 33 ASP HA H 1 4.477 0.008 . 1 . . . . 1101 ASP HA . 11082 1 382 . 1 1 33 33 ASP HB2 H 1 3.200 0.014 . 2 . . . . 1101 ASP HB2 . 11082 1 383 . 1 1 33 33 ASP HB3 H 1 3.137 0.024 . 2 . . . . 1101 ASP HB3 . 11082 1 384 . 1 1 33 33 ASP C C 13 174.934 0.000 . 1 . . . . 1101 ASP CO . 11082 1 385 . 1 1 33 33 ASP CA C 13 53.850 0.075 . 1 . . . . 1101 ASP CA . 11082 1 386 . 1 1 33 33 ASP CB C 13 39.907 0.093 . 1 . . . . 1101 ASP CB . 11082 1 387 . 1 1 33 33 ASP N N 15 119.226 0.037 . 1 . . . . 1101 ASP N . 11082 1 388 . 1 1 34 34 GLN H H 1 8.272 0.010 . 1 . . . . 1102 GLN H . 11082 1 389 . 1 1 34 34 GLN HA H 1 4.446 0.003 . 1 . . . . 1102 GLN HA . 11082 1 390 . 1 1 34 34 GLN HB2 H 1 2.164 0.011 . 2 . . . . 1102 GLN HB2 . 11082 1 391 . 1 1 34 34 GLN HB3 H 1 2.121 0.017 . 2 . . . . 1102 GLN HB3 . 11082 1 392 . 1 1 34 34 GLN HG2 H 1 2.459 0.011 . 2 . . . . 1102 GLN HG2 . 11082 1 393 . 1 1 34 34 GLN C C 13 176.731 0.000 . 1 . . . . 1102 GLN CO . 11082 1 394 . 1 1 34 34 GLN CA C 13 57.976 0.089 . 1 . . . . 1102 GLN CA . 11082 1 395 . 1 1 34 34 GLN CB C 13 28.752 0.044 . 1 . . . . 1102 GLN CB . 11082 1 396 . 1 1 34 34 GLN CG C 13 34.256 0.056 . 1 . . . . 1102 GLN CG . 11082 1 397 . 1 1 34 34 GLN N N 15 111.481 0.049 . 1 . . . . 1102 GLN N . 11082 1 398 . 1 1 35 35 GLU H H 1 8.584 0.008 . 1 . . . . 1103 GLU H . 11082 1 399 . 1 1 35 35 GLU HA H 1 4.111 0.015 . 1 . . . . 1103 GLU HA . 11082 1 400 . 1 1 35 35 GLU HB2 H 1 2.216 0.010 . 2 . . . . 1103 GLU HB2 . 11082 1 401 . 1 1 35 35 GLU HB3 H 1 1.813 0.014 . 2 . . . . 1103 GLU HB3 . 11082 1 402 . 1 1 35 35 GLU HG2 H 1 2.174 0.014 . 2 . . . . 1103 GLU HG2 . 11082 1 403 . 1 1 35 35 GLU HG3 H 1 2.091 0.011 . 2 . . . . 1103 GLU HG3 . 11082 1 404 . 1 1 35 35 GLU C C 13 176.391 0.000 . 1 . . . . 1103 GLU CO . 11082 1 405 . 1 1 35 35 GLU CA C 13 56.556 0.060 . 1 . . . . 1103 GLU CA . 11082 1 406 . 1 1 35 35 GLU CB C 13 32.023 0.058 . 1 . . . . 1103 GLU CB . 11082 1 407 . 1 1 35 35 GLU CG C 13 37.042 0.043 . 1 . . . . 1103 GLU CG . 11082 1 408 . 1 1 35 35 GLU N N 15 116.210 0.054 . 1 . . . . 1103 GLU N . 11082 1 409 . 1 1 36 36 TRP H H 1 8.165 0.008 . 1 . . . . 1104 TRP H . 11082 1 410 . 1 1 36 36 TRP HA H 1 4.957 0.017 . 1 . . . . 1104 TRP HA . 11082 1 411 . 1 1 36 36 TRP HB2 H 1 2.916 0.005 . 2 . . . . 1104 TRP HB2 . 11082 1 412 . 1 1 36 36 TRP HB3 H 1 2.688 0.010 . 2 . . . . 1104 TRP HB3 . 11082 1 413 . 1 1 36 36 TRP HD1 H 1 7.527 0.040 . 1 . . . . 1104 TRP HD1 . 11082 1 414 . 1 1 36 36 TRP HE1 H 1 9.069 0.003 . 1 . . . . 1104 TRP HE1 . 11082 1 415 . 1 1 36 36 TRP HE3 H 1 7.092 0.009 . 1 . . . . 1104 TRP HE3 . 11082 1 416 . 1 1 36 36 TRP HH2 H 1 7.138 0.014 . 1 . . . . 1104 TRP HH2 . 11082 1 417 . 1 1 36 36 TRP HZ2 H 1 7.551 0.008 . 1 . . . . 1104 TRP HZ2 . 11082 1 418 . 1 1 36 36 TRP HZ3 H 1 6.638 0.027 . 1 . . . . 1104 TRP HZ3 . 11082 1 419 . 1 1 36 36 TRP C C 13 174.450 0.000 . 1 . . . . 1104 TRP CO . 11082 1 420 . 1 1 36 36 TRP CA C 13 56.540 0.037 . 1 . . . . 1104 TRP CA . 11082 1 421 . 1 1 36 36 TRP CB C 13 30.905 0.002 . 1 . . . . 1104 TRP CB . 11082 1 422 . 1 1 36 36 TRP CD1 C 13 127.908 0.078 . 1 . . . . 1104 TRP CD1 . 11082 1 423 . 1 1 36 36 TRP CE3 C 13 120.360 0.083 . 1 . . . . 1104 TRP CE3 . 11082 1 424 . 1 1 36 36 TRP CH2 C 13 124.841 0.066 . 1 . . . . 1104 TRP CH2 . 11082 1 425 . 1 1 36 36 TRP CZ2 C 13 114.325 0.038 . 1 . . . . 1104 TRP CZ2 . 11082 1 426 . 1 1 36 36 TRP CZ3 C 13 120.095 0.038 . 1 . . . . 1104 TRP CZ3 . 11082 1 427 . 1 1 36 36 TRP N N 15 123.895 0.034 . 1 . . . . 1104 TRP N . 11082 1 428 . 1 1 36 36 TRP NE1 N 15 127.838 0.033 . 1 . . . . 1104 TRP NE1 . 11082 1 429 . 1 1 37 37 TRP H H 1 8.461 0.006 . 1 . . . . 1105 TRP H . 11082 1 430 . 1 1 37 37 TRP HA H 1 5.270 0.014 . 1 . . . . 1105 TRP HA . 11082 1 431 . 1 1 37 37 TRP HB2 H 1 3.178 0.014 . 2 . . . . 1105 TRP HB2 . 11082 1 432 . 1 1 37 37 TRP HB3 H 1 2.176 0.008 . 2 . . . . 1105 TRP HB3 . 11082 1 433 . 1 1 37 37 TRP HD1 H 1 7.424 0.008 . 1 . . . . 1105 TRP HD1 . 11082 1 434 . 1 1 37 37 TRP HE1 H 1 9.366 0.002 . 1 . . . . 1105 TRP HE1 . 11082 1 435 . 1 1 37 37 TRP HE3 H 1 7.376 0.014 . 1 . . . . 1105 TRP HE3 . 11082 1 436 . 1 1 37 37 TRP HH2 H 1 7.098 0.004 . 1 . . . . 1105 TRP HH2 . 11082 1 437 . 1 1 37 37 TRP HZ2 H 1 7.381 0.068 . 1 . . . . 1105 TRP HZ2 . 11082 1 438 . 1 1 37 37 TRP HZ3 H 1 6.794 0.005 . 1 . . . . 1105 TRP HZ3 . 11082 1 439 . 1 1 37 37 TRP C C 13 171.938 0.000 . 1 . . . . 1105 TRP CO . 11082 1 440 . 1 1 37 37 TRP CA C 13 52.670 0.093 . 1 . . . . 1105 TRP CA . 11082 1 441 . 1 1 37 37 TRP CB C 13 33.831 0.014 . 1 . . . . 1105 TRP CB . 11082 1 442 . 1 1 37 37 TRP CD1 C 13 123.789 0.049 . 1 . . . . 1105 TRP CD1 . 11082 1 443 . 1 1 37 37 TRP CE3 C 13 120.008 0.034 . 1 . . . . 1105 TRP CE3 . 11082 1 444 . 1 1 37 37 TRP CH2 C 13 124.310 0.051 . 1 . . . . 1105 TRP CH2 . 11082 1 445 . 1 1 37 37 TRP CZ2 C 13 115.162 0.059 . 1 . . . . 1105 TRP CZ2 . 11082 1 446 . 1 1 37 37 TRP CZ3 C 13 119.878 0.105 . 1 . . . . 1105 TRP CZ3 . 11082 1 447 . 1 1 37 37 TRP N N 15 126.191 0.036 . 1 . . . . 1105 TRP N . 11082 1 448 . 1 1 37 37 TRP NE1 N 15 127.619 0.023 . 1 . . . . 1105 TRP NE1 . 11082 1 449 . 1 1 38 38 ILE H H 1 8.310 0.007 . 1 . . . . 1106 ILE H . 11082 1 450 . 1 1 38 38 ILE HA H 1 4.782 0.009 . 1 . . . . 1106 ILE HA . 11082 1 451 . 1 1 38 38 ILE HB H 1 1.089 0.005 . 1 . . . . 1106 ILE HB . 11082 1 452 . 1 1 38 38 ILE HD11 H 1 0.665 0.010 . 1 . . . . 1106 ILE HD11 . 11082 1 453 . 1 1 38 38 ILE HD12 H 1 0.665 0.010 . 1 . . . . 1106 ILE HD12 . 11082 1 454 . 1 1 38 38 ILE HD13 H 1 0.665 0.010 . 1 . . . . 1106 ILE HD13 . 11082 1 455 . 1 1 38 38 ILE HG12 H 1 1.224 0.018 . 2 . . . . 1106 ILE HG12 . 11082 1 456 . 1 1 38 38 ILE HG13 H 1 0.925 0.019 . 2 . . . . 1106 ILE HG13 . 11082 1 457 . 1 1 38 38 ILE HG21 H 1 0.797 0.013 . 1 . . . . 1106 ILE HG21 . 11082 1 458 . 1 1 38 38 ILE HG22 H 1 0.797 0.013 . 1 . . . . 1106 ILE HG22 . 11082 1 459 . 1 1 38 38 ILE HG23 H 1 0.797 0.013 . 1 . . . . 1106 ILE HG23 . 11082 1 460 . 1 1 38 38 ILE C C 13 175.966 0.000 . 1 . . . . 1106 ILE CO . 11082 1 461 . 1 1 38 38 ILE CA C 13 60.661 0.060 . 1 . . . . 1106 ILE CA . 11082 1 462 . 1 1 38 38 ILE CB C 13 41.532 0.031 . 1 . . . . 1106 ILE CB . 11082 1 463 . 1 1 38 38 ILE CD1 C 13 14.121 0.046 . 1 . . . . 1106 ILE CD1 . 11082 1 464 . 1 1 38 38 ILE CG2 C 13 17.710 0.009 . 1 . . . . 1106 ILE CG2 . 11082 1 465 . 1 1 38 38 ILE N N 15 118.586 0.049 . 1 . . . . 1106 ILE N . 11082 1 466 . 1 1 39 39 GLY H H 1 8.870 0.006 . 1 . . . . 1107 GLY H . 11082 1 467 . 1 1 39 39 GLY HA2 H 1 4.796 0.010 . 2 . . . . 1107 GLY HA2 . 11082 1 468 . 1 1 39 39 GLY HA3 H 1 4.546 0.015 . 2 . . . . 1107 GLY HA3 . 11082 1 469 . 1 1 39 39 GLY C C 13 170.561 0.000 . 1 . . . . 1107 GLY CO . 11082 1 470 . 1 1 39 39 GLY CA C 13 47.380 0.041 . 1 . . . . 1107 GLY CA . 11082 1 471 . 1 1 39 39 GLY N N 15 113.060 0.049 . 1 . . . . 1107 GLY N . 11082 1 472 . 1 1 40 40 HIS H H 1 8.321 0.005 . 1 . . . . 1108 HIS H . 11082 1 473 . 1 1 40 40 HIS HA H 1 5.851 0.011 . 1 . . . . 1108 HIS HA . 11082 1 474 . 1 1 40 40 HIS HB2 H 1 3.296 0.010 . 2 . . . . 1108 HIS HB2 . 11082 1 475 . 1 1 40 40 HIS HB3 H 1 2.976 0.020 . 2 . . . . 1108 HIS HB3 . 11082 1 476 . 1 1 40 40 HIS HD2 H 1 6.766 0.007 . 1 . . . . 1108 HIS HD2 . 11082 1 477 . 1 1 40 40 HIS C C 13 173.168 0.000 . 1 . . . . 1108 HIS CO . 11082 1 478 . 1 1 40 40 HIS CA C 13 53.268 0.054 . 1 . . . . 1108 HIS CA . 11082 1 479 . 1 1 40 40 HIS CB C 13 33.757 0.082 . 1 . . . . 1108 HIS CB . 11082 1 480 . 1 1 40 40 HIS CD2 C 13 124.747 0.087 . 1 . . . . 1108 HIS CD2 . 11082 1 481 . 1 1 40 40 HIS N N 15 113.373 0.063 . 1 . . . . 1108 HIS N . 11082 1 482 . 1 1 41 41 ILE H H 1 8.389 0.008 . 1 . . . . 1109 ILE H . 11082 1 483 . 1 1 41 41 ILE HA H 1 4.217 0.006 . 1 . . . . 1109 ILE HA . 11082 1 484 . 1 1 41 41 ILE HB H 1 2.366 0.014 . 1 . . . . 1109 ILE HB . 11082 1 485 . 1 1 41 41 ILE HD11 H 1 0.516 0.006 . 1 . . . . 1109 ILE HD11 . 11082 1 486 . 1 1 41 41 ILE HD12 H 1 0.516 0.006 . 1 . . . . 1109 ILE HD12 . 11082 1 487 . 1 1 41 41 ILE HD13 H 1 0.516 0.006 . 1 . . . . 1109 ILE HD13 . 11082 1 488 . 1 1 41 41 ILE HG12 H 1 1.643 0.012 . 2 . . . . 1109 ILE HG12 . 11082 1 489 . 1 1 41 41 ILE HG13 H 1 1.248 0.020 . 2 . . . . 1109 ILE HG13 . 11082 1 490 . 1 1 41 41 ILE HG21 H 1 0.955 0.007 . 1 . . . . 1109 ILE HG21 . 11082 1 491 . 1 1 41 41 ILE HG22 H 1 0.955 0.007 . 1 . . . . 1109 ILE HG22 . 11082 1 492 . 1 1 41 41 ILE HG23 H 1 0.955 0.007 . 1 . . . . 1109 ILE HG23 . 11082 1 493 . 1 1 41 41 ILE C C 13 178.059 0.000 . 1 . . . . 1109 ILE CO . 11082 1 494 . 1 1 41 41 ILE CA C 13 58.514 0.002 . 1 . . . . 1109 ILE CA . 11082 1 495 . 1 1 41 41 ILE CB C 13 35.252 0.052 . 1 . . . . 1109 ILE CB . 11082 1 496 . 1 1 41 41 ILE CD1 C 13 8.672 0.022 . 1 . . . . 1109 ILE CD1 . 11082 1 497 . 1 1 41 41 ILE CG1 C 13 25.873 0.062 . 1 . . . . 1109 ILE CG1 . 11082 1 498 . 1 1 41 41 ILE CG2 C 13 16.071 0.028 . 1 . . . . 1109 ILE CG2 . 11082 1 499 . 1 1 41 41 ILE N N 15 122.663 0.039 . 1 . . . . 1109 ILE N . 11082 1 500 . 1 1 42 42 GLU H H 1 9.259 0.007 . 1 . . . . 1110 GLU H . 11082 1 501 . 1 1 42 42 GLU HA H 1 3.901 0.009 . 1 . . . . 1110 GLU HA . 11082 1 502 . 1 1 42 42 GLU HB2 H 1 2.041 0.017 . 2 . . . . 1110 GLU HB2 . 11082 1 503 . 1 1 42 42 GLU HB3 H 1 1.606 0.007 . 2 . . . . 1110 GLU HB3 . 11082 1 504 . 1 1 42 42 GLU HG2 H 1 2.112 0.010 . 2 . . . . 1110 GLU HG2 . 11082 1 505 . 1 1 42 42 GLU HG3 H 1 2.024 0.016 . 2 . . . . 1110 GLU HG3 . 11082 1 506 . 1 1 42 42 GLU C C 13 176.745 0.000 . 1 . . . . 1110 GLU CO . 11082 1 507 . 1 1 42 42 GLU CA C 13 58.865 0.070 . 1 . . . . 1110 GLU CA . 11082 1 508 . 1 1 42 42 GLU CB C 13 29.745 0.136 . 1 . . . . 1110 GLU CB . 11082 1 509 . 1 1 42 42 GLU CG C 13 36.743 0.048 . 1 . . . . 1110 GLU CG . 11082 1 510 . 1 1 42 42 GLU N N 15 132.666 0.051 . 1 . . . . 1110 GLU N . 11082 1 511 . 1 1 43 43 GLY H H 1 9.433 0.006 . 1 . . . . 1111 GLY H . 11082 1 512 . 1 1 43 43 GLY HA2 H 1 4.389 0.008 . 2 . . . . 1111 GLY HA2 . 11082 1 513 . 1 1 43 43 GLY HA3 H 1 3.723 0.016 . 2 . . . . 1111 GLY HA3 . 11082 1 514 . 1 1 43 43 GLY C C 13 173.860 0.000 . 1 . . . . 1111 GLY CO . 11082 1 515 . 1 1 43 43 GLY CA C 13 44.996 0.149 . 1 . . . . 1111 GLY CA . 11082 1 516 . 1 1 43 43 GLY N N 15 117.827 0.055 . 1 . . . . 1111 GLY N . 11082 1 517 . 1 1 44 44 GLN H H 1 8.253 0.007 . 1 . . . . 1112 GLN H . 11082 1 518 . 1 1 44 44 GLN HA H 1 4.845 0.008 . 1 . . . . 1112 GLN HA . 11082 1 519 . 1 1 44 44 GLN HB2 H 1 2.049 0.010 . 2 . . . . 1112 GLN HB2 . 11082 1 520 . 1 1 44 44 GLN HB3 H 1 1.701 0.008 . 2 . . . . 1112 GLN HB3 . 11082 1 521 . 1 1 44 44 GLN HG2 H 1 2.326 0.004 . 2 . . . . 1112 GLN HG2 . 11082 1 522 . 1 1 44 44 GLN HG3 H 1 2.205 0.009 . 2 . . . . 1112 GLN HG3 . 11082 1 523 . 1 1 44 44 GLN CA C 13 53.655 0.071 . 1 . . . . 1112 GLN CA . 11082 1 524 . 1 1 44 44 GLN CB C 13 30.423 0.068 . 1 . . . . 1112 GLN CB . 11082 1 525 . 1 1 44 44 GLN CG C 13 33.782 0.043 . 1 . . . . 1112 GLN CG . 11082 1 526 . 1 1 44 44 GLN N N 15 119.433 0.055 . 1 . . . . 1112 GLN N . 11082 1 527 . 1 1 45 45 PRO HA H 1 3.880 0.004 . 1 . . . . 1113 PRO HA . 11082 1 528 . 1 1 45 45 PRO HB2 H 1 1.612 0.007 . 2 . . . . 1113 PRO HB2 . 11082 1 529 . 1 1 45 45 PRO HD2 H 1 3.608 0.004 . 2 . . . . 1113 PRO HD2 . 11082 1 530 . 1 1 45 45 PRO HD3 H 1 3.293 0.006 . 2 . . . . 1113 PRO HD3 . 11082 1 531 . 1 1 45 45 PRO HG2 H 1 1.820 0.015 . 2 . . . . 1113 PRO HG2 . 11082 1 532 . 1 1 45 45 PRO HG3 H 1 1.769 0.007 . 2 . . . . 1113 PRO HG3 . 11082 1 533 . 1 1 45 45 PRO C C 13 176.477 0.000 . 1 . . . . 1113 PRO CO . 11082 1 534 . 1 1 45 45 PRO CA C 13 64.304 0.076 . 1 . . . . 1113 PRO CA . 11082 1 535 . 1 1 45 45 PRO CB C 13 31.400 0.045 . 1 . . . . 1113 PRO CB . 11082 1 536 . 1 1 45 45 PRO CD C 13 49.899 0.124 . 1 . . . . 1113 PRO CD . 11082 1 537 . 1 1 45 45 PRO CG C 13 27.165 0.028 . 1 . . . . 1113 PRO CG . 11082 1 538 . 1 1 46 46 GLU H H 1 9.191 0.009 . 1 . . . . 1114 GLU H . 11082 1 539 . 1 1 46 46 GLU HA H 1 4.183 0.009 . 1 . . . . 1114 GLU HA . 11082 1 540 . 1 1 46 46 GLU HB2 H 1 2.067 0.024 . 2 . . . . 1114 GLU HB2 . 11082 1 541 . 1 1 46 46 GLU HB3 H 1 1.921 0.009 . 2 . . . . 1114 GLU HB3 . 11082 1 542 . 1 1 46 46 GLU HG2 H 1 2.327 0.010 . 2 . . . . 1114 GLU HG2 . 11082 1 543 . 1 1 46 46 GLU HG3 H 1 2.150 0.011 . 2 . . . . 1114 GLU HG3 . 11082 1 544 . 1 1 46 46 GLU C C 13 177.822 0.000 . 1 . . . . 1114 GLU CO . 11082 1 545 . 1 1 46 46 GLU CA C 13 57.369 0.055 . 1 . . . . 1114 GLU CA . 11082 1 546 . 1 1 46 46 GLU CB C 13 27.919 0.055 . 1 . . . . 1114 GLU CB . 11082 1 547 . 1 1 46 46 GLU CG C 13 35.988 0.026 . 1 . . . . 1114 GLU CG . 11082 1 548 . 1 1 46 46 GLU N N 15 116.928 0.039 . 1 . . . . 1114 GLU N . 11082 1 549 . 1 1 47 47 ARG H H 1 8.397 0.006 . 1 . . . . 1115 ARG H . 11082 1 550 . 1 1 47 47 ARG HA H 1 4.490 0.011 . 1 . . . . 1115 ARG HA . 11082 1 551 . 1 1 47 47 ARG HB2 H 1 1.950 0.009 . 2 . . . . 1115 ARG HB2 . 11082 1 552 . 1 1 47 47 ARG HB3 H 1 1.915 0.006 . 2 . . . . 1115 ARG HB3 . 11082 1 553 . 1 1 47 47 ARG HD2 H 1 3.405 0.010 . 2 . . . . 1115 ARG HD2 . 11082 1 554 . 1 1 47 47 ARG HD3 H 1 3.039 0.008 . 2 . . . . 1115 ARG HD3 . 11082 1 555 . 1 1 47 47 ARG HE H 1 7.789 0.004 . 1 . . . . 1115 ARG HE . 11082 1 556 . 1 1 47 47 ARG HG2 H 1 1.664 0.013 . 2 . . . . 1115 ARG HG2 . 11082 1 557 . 1 1 47 47 ARG HG3 H 1 1.681 0.008 . 2 . . . . 1115 ARG HG3 . 11082 1 558 . 1 1 47 47 ARG C C 13 172.257 0.000 . 1 . . . . 1115 ARG CO . 11082 1 559 . 1 1 47 47 ARG CA C 13 55.792 0.085 . 1 . . . . 1115 ARG CA . 11082 1 560 . 1 1 47 47 ARG CB C 13 29.743 0.030 . 1 . . . . 1115 ARG CB . 11082 1 561 . 1 1 47 47 ARG CD C 13 44.318 0.064 . 1 . . . . 1115 ARG CD . 11082 1 562 . 1 1 47 47 ARG CG C 13 26.502 0.088 . 1 . . . . 1115 ARG CG . 11082 1 563 . 1 1 47 47 ARG N N 15 124.379 0.039 . 1 . . . . 1115 ARG N . 11082 1 564 . 1 1 47 47 ARG NE N 15 83.757 0.011 . 1 . . . . 1115 ARG NE . 11082 1 565 . 1 1 48 48 LYS H H 1 7.830 0.008 . 1 . . . . 1116 LYS H . 11082 1 566 . 1 1 48 48 LYS HA H 1 5.576 0.007 . 1 . . . . 1116 LYS HA . 11082 1 567 . 1 1 48 48 LYS HB2 H 1 1.949 0.006 . 2 . . . . 1116 LYS HB2 . 11082 1 568 . 1 1 48 48 LYS HB3 H 1 1.775 0.006 . 2 . . . . 1116 LYS HB3 . 11082 1 569 . 1 1 48 48 LYS HD2 H 1 1.612 0.010 . 2 . . . . 1116 LYS HD2 . 11082 1 570 . 1 1 48 48 LYS HE2 H 1 2.930 0.013 . 2 . . . . 1116 LYS HE2 . 11082 1 571 . 1 1 48 48 LYS HG2 H 1 1.305 0.009 . 2 . . . . 1116 LYS HG2 . 11082 1 572 . 1 1 48 48 LYS C C 13 174.949 0.000 . 1 . . . . 1116 LYS CO . 11082 1 573 . 1 1 48 48 LYS CA C 13 53.710 0.055 . 1 . . . . 1116 LYS CA . 11082 1 574 . 1 1 48 48 LYS CB C 13 36.322 0.039 . 1 . . . . 1116 LYS CB . 11082 1 575 . 1 1 48 48 LYS CD C 13 29.443 0.060 . 1 . . . . 1116 LYS CD . 11082 1 576 . 1 1 48 48 LYS CE C 13 41.978 0.048 . 1 . . . . 1116 LYS CE . 11082 1 577 . 1 1 48 48 LYS CG C 13 23.193 0.030 . 1 . . . . 1116 LYS CG . 11082 1 578 . 1 1 48 48 LYS N N 15 120.344 0.062 . 1 . . . . 1116 LYS N . 11082 1 579 . 1 1 49 49 GLY H H 1 9.149 0.005 . 1 . . . . 1117 GLY H . 11082 1 580 . 1 1 49 49 GLY HA2 H 1 4.313 0.004 . 2 . . . . 1117 GLY HA2 . 11082 1 581 . 1 1 49 49 GLY HA3 H 1 4.106 0.009 . 2 . . . . 1117 GLY HA3 . 11082 1 582 . 1 1 49 49 GLY C C 13 171.138 0.000 . 1 . . . . 1117 GLY CO . 11082 1 583 . 1 1 49 49 GLY CA C 13 45.033 0.098 . 1 . . . . 1117 GLY CA . 11082 1 584 . 1 1 49 49 GLY N N 15 107.761 0.033 . 1 . . . . 1117 GLY N . 11082 1 585 . 1 1 50 50 VAL H H 1 8.751 0.006 . 1 . . . . 1118 VAL H . 11082 1 586 . 1 1 50 50 VAL HA H 1 5.332 0.011 . 1 . . . . 1118 VAL HA . 11082 1 587 . 1 1 50 50 VAL HB H 1 1.830 0.007 . 1 . . . . 1118 VAL HB . 11082 1 588 . 1 1 50 50 VAL HG11 H 1 0.989 0.007 . 1 . . . . 1118 VAL HG11 . 11082 1 589 . 1 1 50 50 VAL HG12 H 1 0.989 0.007 . 1 . . . . 1118 VAL HG12 . 11082 1 590 . 1 1 50 50 VAL HG13 H 1 0.989 0.007 . 1 . . . . 1118 VAL HG13 . 11082 1 591 . 1 1 50 50 VAL HG21 H 1 0.882 0.010 . 1 . . . . 1118 VAL HG21 . 11082 1 592 . 1 1 50 50 VAL HG22 H 1 0.882 0.010 . 1 . . . . 1118 VAL HG22 . 11082 1 593 . 1 1 50 50 VAL HG23 H 1 0.882 0.010 . 1 . . . . 1118 VAL HG23 . 11082 1 594 . 1 1 50 50 VAL C C 13 178.209 0.000 . 1 . . . . 1118 VAL CO . 11082 1 595 . 1 1 50 50 VAL CA C 13 61.255 0.037 . 1 . . . . 1118 VAL CA . 11082 1 596 . 1 1 50 50 VAL CB C 13 33.473 0.041 . 1 . . . . 1118 VAL CB . 11082 1 597 . 1 1 50 50 VAL CG1 C 13 22.469 0.013 . 1 . . . . 1118 VAL CG1 . 11082 1 598 . 1 1 50 50 VAL CG2 C 13 22.130 0.028 . 1 . . . . 1118 VAL CG2 . 11082 1 599 . 1 1 50 50 VAL N N 15 118.762 0.054 . 1 . . . . 1118 VAL N . 11082 1 600 . 1 1 51 51 PHE H H 1 9.859 0.007 . 1 . . . . 1119 PHE H . 11082 1 601 . 1 1 51 51 PHE HA H 1 5.692 0.009 . 1 . . . . 1119 PHE HA . 11082 1 602 . 1 1 51 51 PHE HD1 H 1 6.879 0.011 . 3 . . . . 1119 PHE HD1 . 11082 1 603 . 1 1 51 51 PHE HD2 H 1 6.879 0.011 . 3 . . . . 1119 PHE HD2 . 11082 1 604 . 1 1 51 51 PHE HE1 H 1 7.276 0.008 . 3 . . . . 1119 PHE HE1 . 11082 1 605 . 1 1 51 51 PHE HE2 H 1 7.276 0.008 . 3 . . . . 1119 PHE HE2 . 11082 1 606 . 1 1 51 51 PHE HZ H 1 6.796 0.004 . 1 . . . . 1119 PHE HZ . 11082 1 607 . 1 1 51 51 PHE CA C 13 55.223 0.039 . 1 . . . . 1119 PHE CA . 11082 1 608 . 1 1 51 51 PHE CB C 13 41.197 0.000 . 1 . . . . 1119 PHE CB . 11082 1 609 . 1 1 51 51 PHE N N 15 125.730 0.054 . 1 . . . . 1119 PHE N . 11082 1 610 . 1 1 52 52 PRO HA H 1 3.819 0.008 . 1 . . . . 1120 PRO HA . 11082 1 611 . 1 1 52 52 PRO HB2 H 1 1.495 0.011 . 2 . . . . 1120 PRO HB2 . 11082 1 612 . 1 1 52 52 PRO HB3 H 1 0.729 0.008 . 2 . . . . 1120 PRO HB3 . 11082 1 613 . 1 1 52 52 PRO HD2 H 1 3.933 0.009 . 2 . . . . 1120 PRO HD2 . 11082 1 614 . 1 1 52 52 PRO HD3 H 1 3.523 0.010 . 2 . . . . 1120 PRO HD3 . 11082 1 615 . 1 1 52 52 PRO HG2 H 1 1.162 0.008 . 2 . . . . 1120 PRO HG2 . 11082 1 616 . 1 1 52 52 PRO HG3 H 1 0.859 0.007 . 2 . . . . 1120 PRO HG3 . 11082 1 617 . 1 1 52 52 PRO C C 13 177.959 0.000 . 1 . . . . 1120 PRO CO . 11082 1 618 . 1 1 52 52 PRO CA C 13 60.938 0.052 . 1 . . . . 1120 PRO CA . 11082 1 619 . 1 1 52 52 PRO CB C 13 29.768 0.068 . 1 . . . . 1120 PRO CB . 11082 1 620 . 1 1 52 52 PRO CD C 13 50.828 0.065 . 1 . . . . 1120 PRO CD . 11082 1 621 . 1 1 52 52 PRO CG C 13 26.638 0.033 . 1 . . . . 1120 PRO CG . 11082 1 622 . 1 1 53 53 VAL H H 1 7.799 0.007 . 1 . . . . 1121 VAL H . 11082 1 623 . 1 1 53 53 VAL HA H 1 2.997 0.007 . 1 . . . . 1121 VAL HA . 11082 1 624 . 1 1 53 53 VAL HB H 1 1.058 0.009 . 1 . . . . 1121 VAL HB . 11082 1 625 . 1 1 53 53 VAL HG11 H 1 -0.041 0.009 . 1 . . . . 1121 VAL HG11 . 11082 1 626 . 1 1 53 53 VAL HG12 H 1 -0.041 0.009 . 1 . . . . 1121 VAL HG12 . 11082 1 627 . 1 1 53 53 VAL HG13 H 1 -0.041 0.009 . 1 . . . . 1121 VAL HG13 . 11082 1 628 . 1 1 53 53 VAL HG21 H 1 -0.663 0.009 . 1 . . . . 1121 VAL HG21 . 11082 1 629 . 1 1 53 53 VAL HG22 H 1 -0.663 0.009 . 1 . . . . 1121 VAL HG22 . 11082 1 630 . 1 1 53 53 VAL HG23 H 1 -0.663 0.009 . 1 . . . . 1121 VAL HG23 . 11082 1 631 . 1 1 53 53 VAL C C 13 177.357 0.000 . 1 . . . . 1121 VAL CO . 11082 1 632 . 1 1 53 53 VAL CA C 13 64.845 0.057 . 1 . . . . 1121 VAL CA . 11082 1 633 . 1 1 53 53 VAL CB C 13 31.467 0.043 . 1 . . . . 1121 VAL CB . 11082 1 634 . 1 1 53 53 VAL CG1 C 13 20.166 0.020 . 1 . . . . 1121 VAL CG1 . 11082 1 635 . 1 1 53 53 VAL CG2 C 13 20.723 0.024 . 1 . . . . 1121 VAL CG2 . 11082 1 636 . 1 1 53 53 VAL N N 15 127.475 0.038 . 1 . . . . 1121 VAL N . 11082 1 637 . 1 1 54 54 SER H H 1 8.651 0.007 . 1 . . . . 1122 SER H . 11082 1 638 . 1 1 54 54 SER HA H 1 4.182 0.006 . 1 . . . . 1122 SER HA . 11082 1 639 . 1 1 54 54 SER HB2 H 1 4.058 0.012 . 2 . . . . 1122 SER HB2 . 11082 1 640 . 1 1 54 54 SER HB3 H 1 3.830 0.011 . 2 . . . . 1122 SER HB3 . 11082 1 641 . 1 1 54 54 SER C C 13 175.318 0.000 . 1 . . . . 1122 SER CO . 11082 1 642 . 1 1 54 54 SER CA C 13 59.350 0.101 . 1 . . . . 1122 SER CA . 11082 1 643 . 1 1 54 54 SER CB C 13 63.087 0.106 . 1 . . . . 1122 SER CB . 11082 1 644 . 1 1 54 54 SER N N 15 113.844 0.042 . 1 . . . . 1122 SER N . 11082 1 645 . 1 1 55 55 PHE H H 1 7.939 0.006 . 1 . . . . 1123 PHE H . 11082 1 646 . 1 1 55 55 PHE HA H 1 4.795 0.010 . 1 . . . . 1123 PHE HA . 11082 1 647 . 1 1 55 55 PHE HB2 H 1 3.780 0.011 . 2 . . . . 1123 PHE HB2 . 11082 1 648 . 1 1 55 55 PHE HB3 H 1 3.522 0.018 . 2 . . . . 1123 PHE HB3 . 11082 1 649 . 1 1 55 55 PHE HD1 H 1 7.398 0.006 . 3 . . . . 1123 PHE HD1 . 11082 1 650 . 1 1 55 55 PHE HD2 H 1 7.398 0.006 . 3 . . . . 1123 PHE HD2 . 11082 1 651 . 1 1 55 55 PHE HE1 H 1 7.113 0.010 . 3 . . . . 1123 PHE HE1 . 11082 1 652 . 1 1 55 55 PHE HE2 H 1 7.113 0.010 . 3 . . . . 1123 PHE HE2 . 11082 1 653 . 1 1 55 55 PHE HZ H 1 7.123 0.011 . 1 . . . . 1123 PHE HZ . 11082 1 654 . 1 1 55 55 PHE C C 13 175.276 0.000 . 1 . . . . 1123 PHE CO . 11082 1 655 . 1 1 55 55 PHE CA C 13 57.724 0.032 . 1 . . . . 1123 PHE CA . 11082 1 656 . 1 1 55 55 PHE CB C 13 38.835 0.014 . 1 . . . . 1123 PHE CB . 11082 1 657 . 1 1 55 55 PHE CD1 C 13 131.005 0.098 . 3 . . . . 1123 PHE CD1 . 11082 1 658 . 1 1 55 55 PHE CD2 C 13 131.005 0.098 . 3 . . . . 1123 PHE CD2 . 11082 1 659 . 1 1 55 55 PHE CE1 C 13 131.410 0.108 . 3 . . . . 1123 PHE CE1 . 11082 1 660 . 1 1 55 55 PHE CE2 C 13 131.410 0.108 . 3 . . . . 1123 PHE CE2 . 11082 1 661 . 1 1 55 55 PHE N N 15 121.145 0.053 . 1 . . . . 1123 PHE N . 11082 1 662 . 1 1 56 56 VAL H H 1 7.830 0.007 . 1 . . . . 1124 VAL H . 11082 1 663 . 1 1 56 56 VAL HA H 1 5.302 0.008 . 1 . . . . 1124 VAL HA . 11082 1 664 . 1 1 56 56 VAL HB H 1 1.726 0.007 . 1 . . . . 1124 VAL HB . 11082 1 665 . 1 1 56 56 VAL HG11 H 1 0.502 0.009 . 1 . . . . 1124 VAL HG11 . 11082 1 666 . 1 1 56 56 VAL HG12 H 1 0.502 0.009 . 1 . . . . 1124 VAL HG12 . 11082 1 667 . 1 1 56 56 VAL HG13 H 1 0.502 0.009 . 1 . . . . 1124 VAL HG13 . 11082 1 668 . 1 1 56 56 VAL HG21 H 1 0.848 0.014 . 1 . . . . 1124 VAL HG21 . 11082 1 669 . 1 1 56 56 VAL HG22 H 1 0.848 0.014 . 1 . . . . 1124 VAL HG22 . 11082 1 670 . 1 1 56 56 VAL HG23 H 1 0.848 0.014 . 1 . . . . 1124 VAL HG23 . 11082 1 671 . 1 1 56 56 VAL C C 13 173.422 0.000 . 1 . . . . 1124 VAL CO . 11082 1 672 . 1 1 56 56 VAL CA C 13 58.651 0.076 . 1 . . . . 1124 VAL CA . 11082 1 673 . 1 1 56 56 VAL CB C 13 35.678 0.044 . 1 . . . . 1124 VAL CB . 11082 1 674 . 1 1 56 56 VAL CG1 C 13 20.576 0.016 . 1 . . . . 1124 VAL CG1 . 11082 1 675 . 1 1 56 56 VAL CG2 C 13 17.748 0.022 . 1 . . . . 1124 VAL CG2 . 11082 1 676 . 1 1 56 56 VAL N N 15 111.306 0.031 . 1 . . . . 1124 VAL N . 11082 1 677 . 1 1 57 57 HIS H H 1 9.053 0.008 . 1 . . . . 1125 HIS H . 11082 1 678 . 1 1 57 57 HIS HA H 1 4.986 0.013 . 1 . . . . 1125 HIS HA . 11082 1 679 . 1 1 57 57 HIS HB2 H 1 2.859 0.022 . 2 . . . . 1125 HIS HB2 . 11082 1 680 . 1 1 57 57 HIS HB3 H 1 2.824 0.007 . 2 . . . . 1125 HIS HB3 . 11082 1 681 . 1 1 57 57 HIS HD2 H 1 6.791 0.021 . 1 . . . . 1125 HIS HD2 . 11082 1 682 . 1 1 57 57 HIS C C 13 174.702 0.000 . 1 . . . . 1125 HIS CO . 11082 1 683 . 1 1 57 57 HIS CA C 13 53.197 0.027 . 1 . . . . 1125 HIS CA . 11082 1 684 . 1 1 57 57 HIS CB C 13 32.983 0.109 . 1 . . . . 1125 HIS CB . 11082 1 685 . 1 1 57 57 HIS CD2 C 13 120.054 0.060 . 1 . . . . 1125 HIS CD2 . 11082 1 686 . 1 1 57 57 HIS N N 15 117.638 0.078 . 1 . . . . 1125 HIS N . 11082 1 687 . 1 1 58 58 ILE H H 1 8.881 0.010 . 1 . . . . 1126 ILE H . 11082 1 688 . 1 1 58 58 ILE HA H 1 3.920 0.009 . 1 . . . . 1126 ILE HA . 11082 1 689 . 1 1 58 58 ILE HB H 1 1.761 0.010 . 1 . . . . 1126 ILE HB . 11082 1 690 . 1 1 58 58 ILE HD11 H 1 0.975 0.008 . 1 . . . . 1126 ILE HD11 . 11082 1 691 . 1 1 58 58 ILE HD12 H 1 0.975 0.008 . 1 . . . . 1126 ILE HD12 . 11082 1 692 . 1 1 58 58 ILE HD13 H 1 0.975 0.008 . 1 . . . . 1126 ILE HD13 . 11082 1 693 . 1 1 58 58 ILE HG12 H 1 1.668 0.009 . 2 . . . . 1126 ILE HG12 . 11082 1 694 . 1 1 58 58 ILE HG13 H 1 1.215 0.011 . 2 . . . . 1126 ILE HG13 . 11082 1 695 . 1 1 58 58 ILE HG21 H 1 0.919 0.003 . 1 . . . . 1126 ILE HG21 . 11082 1 696 . 1 1 58 58 ILE HG22 H 1 0.919 0.003 . 1 . . . . 1126 ILE HG22 . 11082 1 697 . 1 1 58 58 ILE HG23 H 1 0.919 0.003 . 1 . . . . 1126 ILE HG23 . 11082 1 698 . 1 1 58 58 ILE C C 13 175.519 0.000 . 1 . . . . 1126 ILE CO . 11082 1 699 . 1 1 58 58 ILE CA C 13 62.729 0.078 . 1 . . . . 1126 ILE CA . 11082 1 700 . 1 1 58 58 ILE CB C 13 38.066 0.089 . 1 . . . . 1126 ILE CB . 11082 1 701 . 1 1 58 58 ILE CD1 C 13 13.371 0.026 . 1 . . . . 1126 ILE CD1 . 11082 1 702 . 1 1 58 58 ILE CG1 C 13 28.558 0.037 . 1 . . . . 1126 ILE CG1 . 11082 1 703 . 1 1 58 58 ILE CG2 C 13 17.671 0.029 . 1 . . . . 1126 ILE CG2 . 11082 1 704 . 1 1 58 58 ILE N N 15 126.154 0.032 . 1 . . . . 1126 ILE N . 11082 1 705 . 1 1 59 59 LEU H H 1 8.209 0.009 . 1 . . . . 1127 LEU H . 11082 1 706 . 1 1 59 59 LEU HA H 1 4.523 0.006 . 1 . . . . 1127 LEU HA . 11082 1 707 . 1 1 59 59 LEU HB2 H 1 1.548 0.003 . 2 . . . . 1127 LEU HB2 . 11082 1 708 . 1 1 59 59 LEU HB3 H 1 1.407 0.014 . 2 . . . . 1127 LEU HB3 . 11082 1 709 . 1 1 59 59 LEU HD11 H 1 0.738 0.008 . 1 . . . . 1127 LEU HD11 . 11082 1 710 . 1 1 59 59 LEU HD12 H 1 0.738 0.008 . 1 . . . . 1127 LEU HD12 . 11082 1 711 . 1 1 59 59 LEU HD13 H 1 0.738 0.008 . 1 . . . . 1127 LEU HD13 . 11082 1 712 . 1 1 59 59 LEU HD21 H 1 0.811 0.008 . 1 . . . . 1127 LEU HD21 . 11082 1 713 . 1 1 59 59 LEU HD22 H 1 0.811 0.008 . 1 . . . . 1127 LEU HD22 . 11082 1 714 . 1 1 59 59 LEU HD23 H 1 0.811 0.008 . 1 . . . . 1127 LEU HD23 . 11082 1 715 . 1 1 59 59 LEU HG H 1 0.956 0.002 . 1 . . . . 1127 LEU HG . 11082 1 716 . 1 1 59 59 LEU C C 13 176.911 0.000 . 1 . . . . 1127 LEU CO . 11082 1 717 . 1 1 59 59 LEU CA C 13 54.179 0.043 . 1 . . . . 1127 LEU CA . 11082 1 718 . 1 1 59 59 LEU CB C 13 42.293 0.052 . 1 . . . . 1127 LEU CB . 11082 1 719 . 1 1 59 59 LEU CD1 C 13 25.702 0.038 . 1 . . . . 1127 LEU CD1 . 11082 1 720 . 1 1 59 59 LEU N N 15 128.725 0.049 . 1 . . . . 1127 LEU N . 11082 1 721 . 1 1 60 60 SER H H 1 8.645 0.010 . 1 . . . . 1128 SER H . 11082 1 722 . 1 1 60 60 SER HA H 1 4.520 0.004 . 1 . . . . 1128 SER HA . 11082 1 723 . 1 1 60 60 SER HB2 H 1 3.902 0.016 . 2 . . . . 1128 SER HB2 . 11082 1 724 . 1 1 60 60 SER HB3 H 1 3.817 0.016 . 2 . . . . 1128 SER HB3 . 11082 1 725 . 1 1 60 60 SER C C 13 174.409 0.000 . 1 . . . . 1128 SER CO . 11082 1 726 . 1 1 60 60 SER CA C 13 57.818 0.055 . 1 . . . . 1128 SER CA . 11082 1 727 . 1 1 60 60 SER CB C 13 64.068 0.082 . 1 . . . . 1128 SER CB . 11082 1 728 . 1 1 60 60 SER N N 15 118.095 0.045 . 1 . . . . 1128 SER N . 11082 1 729 . 1 1 61 61 ASP H H 1 8.619 0.011 . 1 . . . . 1129 ASP H . 11082 1 730 . 1 1 61 61 ASP HA H 1 4.607 0.012 . 1 . . . . 1129 ASP HA . 11082 1 731 . 1 1 61 61 ASP HB2 H 1 2.720 0.019 . 2 . . . . 1129 ASP HB2 . 11082 1 732 . 1 1 61 61 ASP HB3 H 1 2.656 0.006 . 2 . . . . 1129 ASP HB3 . 11082 1 733 . 1 1 61 61 ASP C C 13 176.986 0.000 . 1 . . . . 1129 ASP CO . 11082 1 734 . 1 1 61 61 ASP CA C 13 54.459 0.012 . 1 . . . . 1129 ASP CA . 11082 1 735 . 1 1 61 61 ASP CB C 13 40.987 0.019 . 1 . . . . 1129 ASP CB . 11082 1 736 . 1 1 61 61 ASP N N 15 122.866 0.033 . 1 . . . . 1129 ASP N . 11082 1 737 . 2 2 1 1 CYS HA H 1 4.265 0.010 . 1 . . . . 1578 CYS HA . 11082 1 738 . 2 2 1 1 CYS HB2 H 1 2.555 0.010 . 2 . . . . 1578 CYS HB2 . 11082 1 739 . 2 2 1 1 CYS HB3 H 1 2.526 0.004 . 2 . . . . 1578 CYS HB3 . 11082 1 740 . 2 2 1 1 CYS C C 13 173.392 0.000 . 1 . . . . 1578 CYS CO . 11082 1 741 . 2 2 1 1 CYS CA C 13 57.694 0.085 . 1 . . . . 1578 CYS CA . 11082 1 742 . 2 2 1 1 CYS CB C 13 28.175 0.073 . 1 . . . . 1578 CYS CB . 11082 1 743 . 2 2 1 1 CYS N N 15 122.537 0.019 . 1 . . . . 1578 CYS N . 11082 1 744 . 2 2 2 2 ILE H H 1 8.360 0.008 . 1 . . . . 1579 ILE H . 11082 1 745 . 2 2 2 2 ILE HA H 1 3.994 0.007 . 1 . . . . 1579 ILE HA . 11082 1 746 . 2 2 2 2 ILE HB H 1 1.717 0.011 . 1 . . . . 1579 ILE HB . 11082 1 747 . 2 2 2 2 ILE HD11 H 1 0.794 0.008 . 1 . . . . 1579 ILE HD11 . 11082 1 748 . 2 2 2 2 ILE HD12 H 1 0.794 0.008 . 1 . . . . 1579 ILE HD12 . 11082 1 749 . 2 2 2 2 ILE HD13 H 1 0.794 0.008 . 1 . . . . 1579 ILE HD13 . 11082 1 750 . 2 2 2 2 ILE HG12 H 1 1.425 0.010 . 2 . . . . 1579 ILE HG12 . 11082 1 751 . 2 2 2 2 ILE HG13 H 1 1.074 0.012 . 2 . . . . 1579 ILE HG13 . 11082 1 752 . 2 2 2 2 ILE HG21 H 1 0.784 0.003 . 1 . . . . 1579 ILE HG21 . 11082 1 753 . 2 2 2 2 ILE HG22 H 1 0.784 0.003 . 1 . . . . 1579 ILE HG22 . 11082 1 754 . 2 2 2 2 ILE HG23 H 1 0.784 0.003 . 1 . . . . 1579 ILE HG23 . 11082 1 755 . 2 2 2 2 ILE C C 13 176.008 0.000 . 1 . . . . 1579 ILE CO . 11082 1 756 . 2 2 2 2 ILE CA C 13 60.956 0.078 . 1 . . . . 1579 ILE CA . 11082 1 757 . 2 2 2 2 ILE CB C 13 38.462 0.051 . 1 . . . . 1579 ILE CB . 11082 1 758 . 2 2 2 2 ILE CD1 C 13 12.749 0.028 . 1 . . . . 1579 ILE CD1 . 11082 1 759 . 2 2 2 2 ILE CG1 C 13 27.335 0.064 . 1 . . . . 1579 ILE CG1 . 11082 1 760 . 2 2 2 2 ILE CG2 C 13 17.299 0.039 . 1 . . . . 1579 ILE CG2 . 11082 1 761 . 2 2 2 2 ILE N N 15 124.996 0.033 . 1 . . . . 1579 ILE N . 11082 1 762 . 2 2 3 3 ILE H H 1 8.523 0.009 . 1 . . . . 1580 ILE H . 11082 1 763 . 2 2 3 3 ILE HA H 1 4.154 0.006 . 1 . . . . 1580 ILE HA . 11082 1 764 . 2 2 3 3 ILE HB H 1 1.810 0.008 . 1 . . . . 1580 ILE HB . 11082 1 765 . 2 2 3 3 ILE HD11 H 1 0.732 0.014 . 1 . . . . 1580 ILE HD11 . 11082 1 766 . 2 2 3 3 ILE HD12 H 1 0.732 0.014 . 1 . . . . 1580 ILE HD12 . 11082 1 767 . 2 2 3 3 ILE HD13 H 1 0.732 0.014 . 1 . . . . 1580 ILE HD13 . 11082 1 768 . 2 2 3 3 ILE HG12 H 1 1.418 0.008 . 2 . . . . 1580 ILE HG12 . 11082 1 769 . 2 2 3 3 ILE HG13 H 1 1.062 0.010 . 2 . . . . 1580 ILE HG13 . 11082 1 770 . 2 2 3 3 ILE HG21 H 1 0.814 0.010 . 1 . . . . 1580 ILE HG21 . 11082 1 771 . 2 2 3 3 ILE HG22 H 1 0.814 0.010 . 1 . . . . 1580 ILE HG22 . 11082 1 772 . 2 2 3 3 ILE HG23 H 1 0.814 0.010 . 1 . . . . 1580 ILE HG23 . 11082 1 773 . 2 2 3 3 ILE C C 13 176.126 0.000 . 1 . . . . 1580 ILE CO . 11082 1 774 . 2 2 3 3 ILE CA C 13 60.724 0.089 . 1 . . . . 1580 ILE CA . 11082 1 775 . 2 2 3 3 ILE CB C 13 38.440 0.046 . 1 . . . . 1580 ILE CB . 11082 1 776 . 2 2 3 3 ILE CD1 C 13 12.626 0.037 . 1 . . . . 1580 ILE CD1 . 11082 1 777 . 2 2 3 3 ILE CG1 C 13 27.150 0.061 . 1 . . . . 1580 ILE CG1 . 11082 1 778 . 2 2 3 3 ILE CG2 C 13 17.595 0.043 . 1 . . . . 1580 ILE CG2 . 11082 1 779 . 2 2 3 3 ILE N N 15 127.292 0.046 . 1 . . . . 1580 ILE N . 11082 1 780 . 2 2 4 4 SER H H 1 8.521 0.008 . 1 . . . . 1581 SER H . 11082 1 781 . 2 2 4 4 SER HA H 1 4.461 0.008 . 1 . . . . 1581 SER HA . 11082 1 782 . 2 2 4 4 SER HB2 H 1 3.789 0.011 . 2 . . . . 1581 SER HB2 . 11082 1 783 . 2 2 4 4 SER HB3 H 1 3.773 0.000 . 2 . . . . 1581 SER HB3 . 11082 1 784 . 2 2 4 4 SER C C 13 173.862 0.000 . 1 . . . . 1581 SER CO . 11082 1 785 . 2 2 4 4 SER CA C 13 57.861 0.125 . 1 . . . . 1581 SER CA . 11082 1 786 . 2 2 4 4 SER CB C 13 64.002 0.088 . 1 . . . . 1581 SER CB . 11082 1 787 . 2 2 4 4 SER N N 15 121.329 0.044 . 1 . . . . 1581 SER N . 11082 1 788 . 2 2 5 5 ALA H H 1 8.208 0.011 . 1 . . . . 1582 ALA H . 11082 1 789 . 2 2 5 5 ALA HA H 1 4.236 0.010 . 1 . . . . 1582 ALA HA . 11082 1 790 . 2 2 5 5 ALA HB1 H 1 1.235 0.010 . 1 . . . . 1582 ALA HB1 . 11082 1 791 . 2 2 5 5 ALA HB2 H 1 1.235 0.010 . 1 . . . . 1582 ALA HB2 . 11082 1 792 . 2 2 5 5 ALA HB3 H 1 1.235 0.010 . 1 . . . . 1582 ALA HB3 . 11082 1 793 . 2 2 5 5 ALA C C 13 176.385 0.000 . 1 . . . . 1582 ALA CO . 11082 1 794 . 2 2 5 5 ALA CA C 13 51.936 0.075 . 1 . . . . 1582 ALA CA . 11082 1 795 . 2 2 5 5 ALA CB C 13 19.404 0.106 . 1 . . . . 1582 ALA CB . 11082 1 796 . 2 2 5 5 ALA N N 15 125.929 0.054 . 1 . . . . 1582 ALA N . 11082 1 797 . 2 2 6 6 MET H H 1 8.342 0.007 . 1 . . . . 1583 MET H . 11082 1 798 . 2 2 6 6 MET HA H 1 3.396 0.008 . 1 . . . . 1583 MET HA . 11082 1 799 . 2 2 6 6 MET HB2 H 1 2.268 0.005 . 2 . . . . 1583 MET HB2 . 11082 1 800 . 2 2 6 6 MET HB3 H 1 1.637 0.012 . 2 . . . . 1583 MET HB3 . 11082 1 801 . 2 2 6 6 MET HE1 H 1 2.016 0.007 . 1 . . . . 1583 MET HE1 . 11082 1 802 . 2 2 6 6 MET HE2 H 1 2.016 0.007 . 1 . . . . 1583 MET HE2 . 11082 1 803 . 2 2 6 6 MET HE3 H 1 2.016 0.007 . 1 . . . . 1583 MET HE3 . 11082 1 804 . 2 2 6 6 MET HG2 H 1 1.649 0.005 . 2 . . . . 1583 MET HG2 . 11082 1 805 . 2 2 6 6 MET HG3 H 1 1.551 0.012 . 2 . . . . 1583 MET HG3 . 11082 1 806 . 2 2 6 6 MET CA C 13 53.414 0.052 . 1 . . . . 1583 MET CA . 11082 1 807 . 2 2 6 6 MET CB C 13 30.328 0.053 . 1 . . . . 1583 MET CB . 11082 1 808 . 2 2 6 6 MET CE C 13 16.599 0.062 . 1 . . . . 1583 MET CE . 11082 1 809 . 2 2 6 6 MET CG C 13 32.845 0.016 . 1 . . . . 1583 MET CG . 11082 1 810 . 2 2 6 6 MET N N 15 122.308 0.059 . 1 . . . . 1583 MET N . 11082 1 811 . 2 2 7 7 PRO HA H 1 4.251 0.008 . 1 . . . . 1584 PRO HA . 11082 1 812 . 2 2 7 7 PRO HB2 H 1 1.736 0.007 . 2 . . . . 1584 PRO HB2 . 11082 1 813 . 2 2 7 7 PRO HB3 H 1 1.458 0.010 . 2 . . . . 1584 PRO HB3 . 11082 1 814 . 2 2 7 7 PRO HD2 H 1 3.011 0.008 . 2 . . . . 1584 PRO HD2 . 11082 1 815 . 2 2 7 7 PRO HD3 H 1 2.344 0.010 . 2 . . . . 1584 PRO HD3 . 11082 1 816 . 2 2 7 7 PRO HG2 H 1 1.328 0.009 . 2 . . . . 1584 PRO HG2 . 11082 1 817 . 2 2 7 7 PRO HG3 H 1 1.204 0.008 . 2 . . . . 1584 PRO HG3 . 11082 1 818 . 2 2 7 7 PRO C C 13 175.476 0.000 . 1 . . . . 1584 PRO CO . 11082 1 819 . 2 2 7 7 PRO CA C 13 62.033 0.055 . 1 . . . . 1584 PRO CA . 11082 1 820 . 2 2 7 7 PRO CB C 13 31.897 0.040 . 1 . . . . 1584 PRO CB . 11082 1 821 . 2 2 7 7 PRO CD C 13 50.396 0.513 . 1 . . . . 1584 PRO CD . 11082 1 822 . 2 2 7 7 PRO CG C 13 26.204 0.075 . 1 . . . . 1584 PRO CG . 11082 1 823 . 2 2 8 8 THR H H 1 8.305 0.007 . 1 . . . . 1585 THR H . 11082 1 824 . 2 2 8 8 THR HA H 1 4.233 0.003 . 1 . . . . 1585 THR HA . 11082 1 825 . 2 2 8 8 THR HB H 1 3.927 0.010 . 1 . . . . 1585 THR HB . 11082 1 826 . 2 2 8 8 THR HG21 H 1 1.151 0.008 . 1 . . . . 1585 THR HG21 . 11082 1 827 . 2 2 8 8 THR HG22 H 1 1.151 0.008 . 1 . . . . 1585 THR HG22 . 11082 1 828 . 2 2 8 8 THR HG23 H 1 1.151 0.008 . 1 . . . . 1585 THR HG23 . 11082 1 829 . 2 2 8 8 THR C C 13 174.959 0.000 . 1 . . . . 1585 THR CO . 11082 1 830 . 2 2 8 8 THR CA C 13 61.660 0.077 . 1 . . . . 1585 THR CA . 11082 1 831 . 2 2 8 8 THR CB C 13 70.144 0.084 . 1 . . . . 1585 THR CB . 11082 1 832 . 2 2 8 8 THR CG2 C 13 21.433 0.074 . 1 . . . . 1585 THR CG2 . 11082 1 833 . 2 2 8 8 THR N N 15 114.363 0.045 . 1 . . . . 1585 THR N . 11082 1 834 . 2 2 9 9 LYS H H 1 9.075 0.006 . 1 . . . . 1586 LYS H . 11082 1 835 . 2 2 9 9 LYS HA H 1 4.157 0.015 . 1 . . . . 1586 LYS HA . 11082 1 836 . 2 2 9 9 LYS HB2 H 1 1.931 0.009 . 2 . . . . 1586 LYS HB2 . 11082 1 837 . 2 2 9 9 LYS HB3 H 1 1.761 0.008 . 2 . . . . 1586 LYS HB3 . 11082 1 838 . 2 2 9 9 LYS HD2 H 1 1.793 0.012 . 2 . . . . 1586 LYS HD2 . 11082 1 839 . 2 2 9 9 LYS HD3 H 1 1.715 0.008 . 2 . . . . 1586 LYS HD3 . 11082 1 840 . 2 2 9 9 LYS HE2 H 1 2.943 0.009 . 2 . . . . 1586 LYS HE2 . 11082 1 841 . 2 2 9 9 LYS HE3 H 1 2.509 0.009 . 2 . . . . 1586 LYS HE3 . 11082 1 842 . 2 2 9 9 LYS HG2 H 1 1.429 0.007 . 2 . . . . 1586 LYS HG2 . 11082 1 843 . 2 2 9 9 LYS HG3 H 1 1.002 0.009 . 2 . . . . 1586 LYS HG3 . 11082 1 844 . 2 2 9 9 LYS C C 13 176.770 0.000 . 1 . . . . 1586 LYS CO . 11082 1 845 . 2 2 9 9 LYS CA C 13 56.931 0.092 . 1 . . . . 1586 LYS CA . 11082 1 846 . 2 2 9 9 LYS CB C 13 33.770 0.054 . 1 . . . . 1586 LYS CB . 11082 1 847 . 2 2 9 9 LYS CD C 13 29.898 0.041 . 1 . . . . 1586 LYS CD . 11082 1 848 . 2 2 9 9 LYS CE C 13 41.894 0.035 . 1 . . . . 1586 LYS CE . 11082 1 849 . 2 2 9 9 LYS CG C 13 26.309 0.030 . 1 . . . . 1586 LYS CG . 11082 1 850 . 2 2 9 9 LYS N N 15 127.610 0.046 . 1 . . . . 1586 LYS N . 11082 1 851 . 2 2 10 10 SER H H 1 8.910 0.007 . 1 . . . . 1587 SER H . 11082 1 852 . 2 2 10 10 SER HA H 1 4.504 0.009 . 1 . . . . 1587 SER HA . 11082 1 853 . 2 2 10 10 SER HB2 H 1 3.940 0.011 . 2 . . . . 1587 SER HB2 . 11082 1 854 . 2 2 10 10 SER C C 13 174.635 0.000 . 1 . . . . 1587 SER CO . 11082 1 855 . 2 2 10 10 SER CA C 13 57.877 0.059 . 1 . . . . 1587 SER CA . 11082 1 856 . 2 2 10 10 SER CB C 13 64.061 0.068 . 1 . . . . 1587 SER CB . 11082 1 857 . 2 2 10 10 SER N N 15 121.001 0.043 . 1 . . . . 1587 SER N . 11082 1 858 . 2 2 11 11 SER H H 1 8.754 0.009 . 1 . . . . 1588 SER H . 11082 1 859 . 2 2 11 11 SER HA H 1 4.299 0.010 . 1 . . . . 1588 SER HA . 11082 1 860 . 2 2 11 11 SER HB2 H 1 3.796 0.015 . 2 . . . . 1588 SER HB2 . 11082 1 861 . 2 2 11 11 SER HB3 H 1 3.746 0.002 . 2 . . . . 1588 SER HB3 . 11082 1 862 . 2 2 11 11 SER C C 13 175.069 0.000 . 1 . . . . 1588 SER CO . 11082 1 863 . 2 2 11 11 SER CA C 13 58.989 0.124 . 1 . . . . 1588 SER CA . 11082 1 864 . 2 2 11 11 SER CB C 13 63.461 0.062 . 1 . . . . 1588 SER CB . 11082 1 865 . 2 2 11 11 SER N N 15 117.856 0.053 . 1 . . . . 1588 SER N . 11082 1 866 . 2 2 12 12 ARG H H 1 8.634 0.008 . 1 . . . . 1589 ARG H . 11082 1 867 . 2 2 12 12 ARG HA H 1 4.060 0.010 . 1 . . . . 1589 ARG HA . 11082 1 868 . 2 2 12 12 ARG HB2 H 1 1.361 0.018 . 2 . . . . 1589 ARG HB2 . 11082 1 869 . 2 2 12 12 ARG HB3 H 1 1.020 0.017 . 2 . . . . 1589 ARG HB3 . 11082 1 870 . 2 2 12 12 ARG HD2 H 1 1.534 0.016 . 2 . . . . 1589 ARG HD2 . 11082 1 871 . 2 2 12 12 ARG HD3 H 1 0.468 0.017 . 2 . . . . 1589 ARG HD3 . 11082 1 872 . 2 2 12 12 ARG HE H 1 7.799 0.003 . 1 . . . . 1589 ARG HE . 11082 1 873 . 2 2 12 12 ARG HG2 H 1 0.581 0.020 . 2 . . . . 1589 ARG HG2 . 11082 1 874 . 2 2 12 12 ARG HG3 H 1 -0.057 0.011 . 2 . . . . 1589 ARG HG3 . 11082 1 875 . 2 2 12 12 ARG HH11 H 1 9.647 0.011 . 2 . . . . 1589 ARG HH11 . 11082 1 876 . 2 2 12 12 ARG HH12 H 1 6.420 0.000 . 2 . . . . 1589 ARG HH12 . 11082 1 877 . 2 2 12 12 ARG HH21 H 1 9.663 0.000 . 2 . . . . 1589 ARG HH21 . 11082 1 878 . 2 2 12 12 ARG HH22 H 1 6.420 0.000 . 2 . . . . 1589 ARG HH22 . 11082 1 879 . 2 2 12 12 ARG C C 13 177.082 0.000 . 1 . . . . 1589 ARG CO . 11082 1 880 . 2 2 12 12 ARG CA C 13 54.903 0.093 . 1 . . . . 1589 ARG CA . 11082 1 881 . 2 2 12 12 ARG CB C 13 30.190 0.066 . 1 . . . . 1589 ARG CB . 11082 1 882 . 2 2 12 12 ARG CD C 13 40.634 0.021 . 1 . . . . 1589 ARG CD . 11082 1 883 . 2 2 12 12 ARG CG C 13 24.437 0.046 . 1 . . . . 1589 ARG CG . 11082 1 884 . 2 2 12 12 ARG N N 15 125.800 0.043 . 1 . . . . 1589 ARG N . 11082 1 885 . 2 2 12 12 ARG NE N 15 82.181 0.016 . 1 . . . . 1589 ARG NE . 11082 1 886 . 2 2 12 12 ARG NH1 N 15 76.808 1.481 . 1 . . . . 1589 ARG NH1 . 11082 1 887 . 2 2 12 12 ARG NH2 N 15 75.327 0.002 . 1 . . . . 1589 ARG NH2 . 11082 1 888 . 2 2 13 13 LYS H H 1 9.040 0.005 . 1 . . . . 1590 LYS H . 11082 1 889 . 2 2 13 13 LYS HA H 1 4.025 0.008 . 1 . . . . 1590 LYS HA . 11082 1 890 . 2 2 13 13 LYS HB2 H 1 1.726 0.008 . 2 . . . . 1590 LYS HB2 . 11082 1 891 . 2 2 13 13 LYS HD2 H 1 1.640 0.021 . 2 . . . . 1590 LYS HD2 . 11082 1 892 . 2 2 13 13 LYS HE2 H 1 2.933 0.012 . 2 . . . . 1590 LYS HE2 . 11082 1 893 . 2 2 13 13 LYS HG2 H 1 1.386 0.014 . 2 . . . . 1590 LYS HG2 . 11082 1 894 . 2 2 13 13 LYS HG3 H 1 1.350 0.000 . 2 . . . . 1590 LYS HG3 . 11082 1 895 . 2 2 13 13 LYS C C 13 176.900 0.000 . 1 . . . . 1590 LYS CO . 11082 1 896 . 2 2 13 13 LYS CA C 13 56.837 0.098 . 1 . . . . 1590 LYS CA . 11082 1 897 . 2 2 13 13 LYS CB C 13 32.593 0.107 . 1 . . . . 1590 LYS CB . 11082 1 898 . 2 2 13 13 LYS CD C 13 28.820 0.000 . 1 . . . . 1590 LYS CD . 11082 1 899 . 2 2 13 13 LYS CE C 13 41.704 0.000 . 1 . . . . 1590 LYS CE . 11082 1 900 . 2 2 13 13 LYS CG C 13 24.715 0.043 . 1 . . . . 1590 LYS CG . 11082 1 901 . 2 2 13 13 LYS N N 15 124.313 0.046 . 1 . . . . 1590 LYS N . 11082 1 902 . 2 2 14 14 ALA H H 1 8.581 0.007 . 1 . . . . 1591 ALA H . 11082 1 903 . 2 2 14 14 ALA HA H 1 4.172 0.007 . 1 . . . . 1591 ALA HA . 11082 1 904 . 2 2 14 14 ALA HB1 H 1 1.248 0.006 . 1 . . . . 1591 ALA HB1 . 11082 1 905 . 2 2 14 14 ALA HB2 H 1 1.248 0.006 . 1 . . . . 1591 ALA HB2 . 11082 1 906 . 2 2 14 14 ALA HB3 H 1 1.248 0.006 . 1 . . . . 1591 ALA HB3 . 11082 1 907 . 2 2 14 14 ALA C C 13 177.553 0.000 . 1 . . . . 1591 ALA CO . 11082 1 908 . 2 2 14 14 ALA CA C 13 52.340 0.045 . 1 . . . . 1591 ALA CA . 11082 1 909 . 2 2 14 14 ALA CB C 13 18.842 0.051 . 1 . . . . 1591 ALA CB . 11082 1 910 . 2 2 14 14 ALA N N 15 123.601 0.044 . 1 . . . . 1591 ALA N . 11082 1 911 . 2 2 15 15 LYS H H 1 7.892 0.009 . 1 . . . . 1592 LYS H . 11082 1 912 . 2 2 15 15 LYS HA H 1 4.147 0.005 . 1 . . . . 1592 LYS HA . 11082 1 913 . 2 2 15 15 LYS HB2 H 1 1.667 0.013 . 2 . . . . 1592 LYS HB2 . 11082 1 914 . 2 2 15 15 LYS HB3 H 1 1.562 0.006 . 2 . . . . 1592 LYS HB3 . 11082 1 915 . 2 2 15 15 LYS HD2 H 1 1.496 0.006 . 2 . . . . 1592 LYS HD2 . 11082 1 916 . 2 2 15 15 LYS HE2 H 1 2.820 0.002 . 2 . . . . 1592 LYS HE2 . 11082 1 917 . 2 2 15 15 LYS HG2 H 1 1.281 0.008 . 2 . . . . 1592 LYS HG2 . 11082 1 918 . 2 2 15 15 LYS HG3 H 1 1.235 0.013 . 2 . . . . 1592 LYS HG3 . 11082 1 919 . 2 2 15 15 LYS C C 13 176.389 0.000 . 1 . . . . 1592 LYS CO . 11082 1 920 . 2 2 15 15 LYS CA C 13 55.592 0.031 . 1 . . . . 1592 LYS CA . 11082 1 921 . 2 2 15 15 LYS CB C 13 32.761 0.058 . 1 . . . . 1592 LYS CB . 11082 1 922 . 2 2 15 15 LYS CD C 13 28.601 0.034 . 1 . . . . 1592 LYS CD . 11082 1 923 . 2 2 15 15 LYS CE C 13 41.691 0.030 . 1 . . . . 1592 LYS CE . 11082 1 924 . 2 2 15 15 LYS CG C 13 24.496 0.006 . 1 . . . . 1592 LYS CG . 11082 1 925 . 2 2 15 15 LYS N N 15 120.342 0.054 . 1 . . . . 1592 LYS N . 11082 1 926 . 2 2 16 16 LYS H H 1 8.402 0.008 . 1 . . . . 1593 LYS H . 11082 1 927 . 2 2 16 16 LYS HA H 1 4.482 0.005 . 1 . . . . 1593 LYS HA . 11082 1 928 . 2 2 16 16 LYS HB2 H 1 1.732 0.004 . 2 . . . . 1593 LYS HB2 . 11082 1 929 . 2 2 16 16 LYS HB3 H 1 1.632 0.007 . 2 . . . . 1593 LYS HB3 . 11082 1 930 . 2 2 16 16 LYS HD2 H 1 1.605 0.000 . 2 . . . . 1593 LYS HD2 . 11082 1 931 . 2 2 16 16 LYS HE2 H 1 2.891 0.000 . 2 . . . . 1593 LYS HE2 . 11082 1 932 . 2 2 16 16 LYS HG2 H 1 1.405 0.003 . 2 . . . . 1593 LYS HG2 . 11082 1 933 . 2 2 16 16 LYS HG3 H 1 1.365 0.011 . 2 . . . . 1593 LYS HG3 . 11082 1 934 . 2 2 16 16 LYS CA C 13 54.121 0.053 . 1 . . . . 1593 LYS CA . 11082 1 935 . 2 2 16 16 LYS CB C 13 32.173 0.072 . 1 . . . . 1593 LYS CB . 11082 1 936 . 2 2 16 16 LYS CD C 13 28.883 0.000 . 1 . . . . 1593 LYS CD . 11082 1 937 . 2 2 16 16 LYS CG C 13 24.522 0.027 . 1 . . . . 1593 LYS CG . 11082 1 938 . 2 2 16 16 LYS N N 15 125.078 0.048 . 1 . . . . 1593 LYS N . 11082 1 939 . 2 2 17 17 PRO HA H 1 4.309 0.002 . 1 . . . . 1594 PRO HA . 11082 1 940 . 2 2 17 17 PRO HB2 H 1 2.227 0.008 . 2 . . . . 1594 PRO HB2 . 11082 1 941 . 2 2 17 17 PRO HB3 H 1 1.810 0.011 . 2 . . . . 1594 PRO HB3 . 11082 1 942 . 2 2 17 17 PRO HD2 H 1 3.751 0.006 . 2 . . . . 1594 PRO HD2 . 11082 1 943 . 2 2 17 17 PRO HD3 H 1 3.550 0.054 . 2 . . . . 1594 PRO HD3 . 11082 1 944 . 2 2 17 17 PRO HG2 H 1 1.928 0.001 . 2 . . . . 1594 PRO HG2 . 11082 1 945 . 2 2 17 17 PRO C C 13 176.510 0.000 . 1 . . . . 1594 PRO CO . 11082 1 946 . 2 2 17 17 PRO CA C 13 62.835 0.051 . 1 . . . . 1594 PRO CA . 11082 1 947 . 2 2 17 17 PRO CB C 13 32.029 0.031 . 1 . . . . 1594 PRO CB . 11082 1 948 . 2 2 17 17 PRO CD C 13 50.525 0.015 . 1 . . . . 1594 PRO CD . 11082 1 949 . 2 2 17 17 PRO CG C 13 27.245 0.004 . 1 . . . . 1594 PRO CG . 11082 1 950 . 2 2 18 18 ALA H H 1 8.554 0.013 . 1 . . . . 1595 ALA H . 11082 1 951 . 2 2 18 18 ALA HA H 1 4.174 0.000 . 1 . . . . 1595 ALA HA . 11082 1 952 . 2 2 18 18 ALA HB1 H 1 1.317 0.016 . 1 . . . . 1595 ALA HB1 . 11082 1 953 . 2 2 18 18 ALA HB2 H 1 1.317 0.016 . 1 . . . . 1595 ALA HB2 . 11082 1 954 . 2 2 18 18 ALA HB3 H 1 1.317 0.016 . 1 . . . . 1595 ALA HB3 . 11082 1 955 . 2 2 18 18 ALA C C 13 177.752 0.000 . 1 . . . . 1595 ALA CO . 11082 1 956 . 2 2 18 18 ALA CA C 13 52.375 0.022 . 1 . . . . 1595 ALA CA . 11082 1 957 . 2 2 18 18 ALA CB C 13 19.049 0.010 . 1 . . . . 1595 ALA CB . 11082 1 958 . 2 2 18 18 ALA N N 15 124.800 0.032 . 1 . . . . 1595 ALA N . 11082 1 959 . 2 2 19 19 GLN H H 1 8.518 0.009 . 1 . . . . 1596 GLN H . 11082 1 960 . 2 2 19 19 GLN HA H 1 4.260 0.005 . 1 . . . . 1596 GLN HA . 11082 1 961 . 2 2 19 19 GLN HB2 H 1 2.005 0.015 . 2 . . . . 1596 GLN HB2 . 11082 1 962 . 2 2 19 19 GLN HB3 H 1 1.916 0.007 . 2 . . . . 1596 GLN HB3 . 11082 1 963 . 2 2 19 19 GLN HG2 H 1 2.288 0.010 . 2 . . . . 1596 GLN HG2 . 11082 1 964 . 2 2 19 19 GLN HG3 H 1 2.214 0.000 . 2 . . . . 1596 GLN HG3 . 11082 1 965 . 2 2 19 19 GLN C C 13 175.965 0.000 . 1 . . . . 1596 GLN CO . 11082 1 966 . 2 2 19 19 GLN CA C 13 55.557 0.059 . 1 . . . . 1596 GLN CA . 11082 1 967 . 2 2 19 19 GLN CB C 13 29.398 0.062 . 1 . . . . 1596 GLN CB . 11082 1 968 . 2 2 19 19 GLN CG C 13 33.516 0.041 . 1 . . . . 1596 GLN CG . 11082 1 969 . 2 2 19 19 GLN N N 15 120.579 0.043 . 1 . . . . 1596 GLN N . 11082 1 stop_ save_