data_16306 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16306 _Entry.Title ; 1H, 15N, and 13C resonance assignments of the 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 in the ferric bis-histidine state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-19 _Entry.Accession_date 2009-05-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 David Vuletich . A. . 16306 2 Matthew Pond . P. . 16306 3 Christopher Falzone . J. . 16306 4 Juliette Lecomte . T.J. . 16306 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16306 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 492 16306 '15N chemical shifts' 138 16306 '1H chemical shifts' 830 16306 'heteronuclear NOE values' 93 16306 'T1 relaxation values' 100 16306 'T2 relaxation values' 99 16306 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 5 . . 2012-04-25 2009-05-19 update author 'Add T1, T2 and NOE data' 16306 4 . . 2011-09-29 2009-05-19 update BMRB 'Update ligand saveframes' 16306 3 . . 2010-04-09 2009-05-19 update BMRB 'add related PDB entry' 16306 2 . . 2009-11-25 2009-05-19 update BMRB 'complete entry citation' 16306 1 . . 2009-07-22 2009-05-19 original author 'original release' 16306 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16307 'in complex with HEM' 16306 PDB 2KSC 'BMRB Entry Tracking System' 16306 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16306 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12033922 _Citation.Full_citation . _Citation.Title 'Truncated hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002: evidence for hexacoordination and covalent adduct formation in the ferric recombinant protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 22 _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 6902 _Citation.Page_last 6910 _Citation.Year 2002 _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 Nancy Scott . L. . 16306 1 2 Christopher Falzone . J. . 16306 1 3 David Vuletich . A. . 16306 1 4 Jindong Zhao . . . 16306 1 5 Donald Bryant . A. . 16306 1 6 Juliette Lecomte . T.J. . 16306 1 stop_ save_ save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16306 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-009-9177-1 _Citation.PubMed_ID 19888693 _Citation.Full_citation . _Citation.Title '(1)H, (15)N, and (13)C resonance assignments of the 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 in the ferric bis-histidine state' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 3 _Citation.Journal_issue 2 _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 211 _Citation.Page_last 214 _Citation.Year 2009 _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 Matthew Pond . P. . 16306 2 2 David Vuletich . A. . 16306 2 3 Christopher Falzone . J. . 16306 2 4 Ananya Majumdar . . . 16306 2 5 Juliette Lecomte . T.J. . 16306 2 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 16306 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17115702 _Citation.Full_citation . _Citation.Title 'Structural and dynamic repercussions of heme binding and heme-protein cross-linking in Synechococcus sp. PCC 7002 hemoglobin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 47 _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 14075 _Citation.Page_last 14084 _Citation.Year 2006 _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 David Vuletich . A. . 16306 3 2 Christopher Falzone . J. . 16306 3 3 Juliette Lecomte . T.J. . 16306 3 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 16306 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14727166 _Citation.Full_citation . _Citation.Title 'Characterization of the heme-histidine cross-link in cyanobacterial hemoglobins from Synechocystis sp. PCC 6803 and Synechococcus sp. PCC 7002' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 2 _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 183 _Citation.Page_last 194 _Citation.Year 2004 _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 'B. Christie' Vu . . . 16306 4 2 David Vuletich . A. . 16306 4 3 Syna Kuriakose . A. . 16306 4 4 Christopher Falzone . J. . 16306 4 5 Juliette Lecomte . T.J. . 16306 4 stop_ save_ save_citation_5 _Citation.Sf_category citations _Citation.Sf_framecode citation_5 _Citation.Entry_ID 16306 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20669934 _Citation.Full_citation . _Citation.Title 'Functional and structural characterization of the 2/2 hemoglobin from Synechococcus sp. PCC 7002' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 33 _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 7000 _Citation.Page_last 7011 _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 Nancy Scott . L. . 16306 5 2 Yu Xu . . . 16306 5 3 Gaozhong Shen . . . 16306 5 4 David Vuletich . A. . 16306 5 5 Christopher Falzone . J. . 16306 5 6 Zhongkui Li . . . 16306 5 7 Marcus Ludwig . . . 16306 5 8 Matthew Pond . P. . 16306 5 9 Matthew Preimesberger . R. . 16306 5 10 Donald Bryant . A. . 16306 5 11 Juliette Lecomte . T.J. . 16306 5 stop_ save_ save_entry_citation_6 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_6 _Citation.Entry_ID 16306 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title TBD _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Matthew Pond . P. . 16306 6 2 Ananya Majumdar . . . 16306 6 3 Juliette Lecomte . T.J. . 16306 6 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16306 _Assembly.ID 1 _Assembly.Name 'Truncated hemoglobin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; In this protein, the heme is modified: the vinyl of pyrrole B (carbon atoms CAB and CBB) becomes saturated. CAB carries one H (HAB2) and makes a link to NE2 of His 117 (this should be described in the "linkages" part of the deposition). CBB is a methyl group. ; _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 protein 1 $GlbN A . yes native no no . . . 16306 1 2 heme 2 $HEB B . yes native no no . . . 16306 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 HIS 116 116 NE2 . 2 . 2 HEB 1 1 CAB . . . . . . . . . . 16306 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GlbN _Entity.Sf_category entity _Entity.Sf_framecode GlbN _Entity.Entry_ID 16306 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GlbN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASLYEKLGGAAAVDLAVEKF YGKVLADERVNRFFVNTDMA KQKQHQKDFMTYAFGGTDRF PGRSMRAAHQDLVENAGLTD VHFDAIAENLVLTLQELNVS QDLIDEVVTIVGSVQHRNDV LNR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Met1 is cleaved' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16307 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 2 no BMRB 17947 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 3 no BMRB 18422 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 4 no BMRB 18423 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 5 no BMRB 18424 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 6 no PDB 2KSC . "Solution Structure Of Synechococcus Sp. Pcc 7002 Hemoglobin" . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 7 no PDB 4L2M . "Crystal Structure Of The 2/2 Hemoglobin From Synechococcus Sp. Pcc 7002 In The Cyanomet State And With Covalently Attached Heme" . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 8 no PDB 4MAX . "Crystal Structure Of Synechococcus Sp. Pcc 7002 Globin At Cryogenic Temperature With Heme Modification" . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 16306 1 9 no GB AAL79195 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 16306 1 10 no GB ACA99611 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 16306 1 11 no REF WP_012307234 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 16306 1 12 no REF WP_030006991 . "group 1 hemoglobin GlbN [Synechococcus sp. NKBG042902]" . . . . . 100.00 124 99.19 100.00 3.32e-82 . . . . 16306 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 2 ALA . 16306 1 2 3 SER . 16306 1 3 4 LEU . 16306 1 4 5 TYR . 16306 1 5 6 GLU . 16306 1 6 7 LYS . 16306 1 7 8 LEU . 16306 1 8 9 GLY . 16306 1 9 10 GLY . 16306 1 10 11 ALA . 16306 1 11 12 ALA . 16306 1 12 13 ALA . 16306 1 13 14 VAL . 16306 1 14 15 ASP . 16306 1 15 16 LEU . 16306 1 16 17 ALA . 16306 1 17 18 VAL . 16306 1 18 19 GLU . 16306 1 19 20 LYS . 16306 1 20 21 PHE . 16306 1 21 22 TYR . 16306 1 22 23 GLY . 16306 1 23 24 LYS . 16306 1 24 25 VAL . 16306 1 25 26 LEU . 16306 1 26 27 ALA . 16306 1 27 28 ASP . 16306 1 28 29 GLU . 16306 1 29 30 ARG . 16306 1 30 31 VAL . 16306 1 31 32 ASN . 16306 1 32 33 ARG . 16306 1 33 34 PHE . 16306 1 34 35 PHE . 16306 1 35 36 VAL . 16306 1 36 37 ASN . 16306 1 37 38 THR . 16306 1 38 39 ASP . 16306 1 39 40 MET . 16306 1 40 41 ALA . 16306 1 41 42 LYS . 16306 1 42 43 GLN . 16306 1 43 44 LYS . 16306 1 44 45 GLN . 16306 1 45 46 HIS . 16306 1 46 47 GLN . 16306 1 47 48 LYS . 16306 1 48 49 ASP . 16306 1 49 50 PHE . 16306 1 50 51 MET . 16306 1 51 52 THR . 16306 1 52 53 TYR . 16306 1 53 54 ALA . 16306 1 54 55 PHE . 16306 1 55 56 GLY . 16306 1 56 57 GLY . 16306 1 57 58 THR . 16306 1 58 59 ASP . 16306 1 59 60 ARG . 16306 1 60 61 PHE . 16306 1 61 62 PRO . 16306 1 62 63 GLY . 16306 1 63 64 ARG . 16306 1 64 65 SER . 16306 1 65 66 MET . 16306 1 66 67 ARG . 16306 1 67 68 ALA . 16306 1 68 69 ALA . 16306 1 69 70 HIS . 16306 1 70 71 GLN . 16306 1 71 72 ASP . 16306 1 72 73 LEU . 16306 1 73 74 VAL . 16306 1 74 75 GLU . 16306 1 75 76 ASN . 16306 1 76 77 ALA . 16306 1 77 78 GLY . 16306 1 78 79 LEU . 16306 1 79 80 THR . 16306 1 80 81 ASP . 16306 1 81 82 VAL . 16306 1 82 83 HIS . 16306 1 83 84 PHE . 16306 1 84 85 ASP . 16306 1 85 86 ALA . 16306 1 86 87 ILE . 16306 1 87 88 ALA . 16306 1 88 89 GLU . 16306 1 89 90 ASN . 16306 1 90 91 LEU . 16306 1 91 92 VAL . 16306 1 92 93 LEU . 16306 1 93 94 THR . 16306 1 94 95 LEU . 16306 1 95 96 GLN . 16306 1 96 97 GLU . 16306 1 97 98 LEU . 16306 1 98 99 ASN . 16306 1 99 100 VAL . 16306 1 100 101 SER . 16306 1 101 102 GLN . 16306 1 102 103 ASP . 16306 1 103 104 LEU . 16306 1 104 105 ILE . 16306 1 105 106 ASP . 16306 1 106 107 GLU . 16306 1 107 108 VAL . 16306 1 108 109 VAL . 16306 1 109 110 THR . 16306 1 110 111 ILE . 16306 1 111 112 VAL . 16306 1 112 113 GLY . 16306 1 113 114 SER . 16306 1 114 115 VAL . 16306 1 115 116 GLN . 16306 1 116 117 HIS . 16306 1 117 118 ARG . 16306 1 118 119 ASN . 16306 1 119 120 ASP . 16306 1 120 121 VAL . 16306 1 121 122 LEU . 16306 1 122 123 ASN . 16306 1 123 124 ARG . 16306 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 . ALA 1 1 16306 1 . SER 2 2 16306 1 . LEU 3 3 16306 1 . TYR 4 4 16306 1 . GLU 5 5 16306 1 . LYS 6 6 16306 1 . LEU 7 7 16306 1 . GLY 8 8 16306 1 . GLY 9 9 16306 1 . ALA 10 10 16306 1 . ALA 11 11 16306 1 . ALA 12 12 16306 1 . VAL 13 13 16306 1 . ASP 14 14 16306 1 . LEU 15 15 16306 1 . ALA 16 16 16306 1 . VAL 17 17 16306 1 . GLU 18 18 16306 1 . LYS 19 19 16306 1 . PHE 20 20 16306 1 . TYR 21 21 16306 1 . GLY 22 22 16306 1 . LYS 23 23 16306 1 . VAL 24 24 16306 1 . LEU 25 25 16306 1 . ALA 26 26 16306 1 . ASP 27 27 16306 1 . GLU 28 28 16306 1 . ARG 29 29 16306 1 . VAL 30 30 16306 1 . ASN 31 31 16306 1 . ARG 32 32 16306 1 . PHE 33 33 16306 1 . PHE 34 34 16306 1 . VAL 35 35 16306 1 . ASN 36 36 16306 1 . THR 37 37 16306 1 . ASP 38 38 16306 1 . MET 39 39 16306 1 . ALA 40 40 16306 1 . LYS 41 41 16306 1 . GLN 42 42 16306 1 . LYS 43 43 16306 1 . GLN 44 44 16306 1 . HIS 45 45 16306 1 . GLN 46 46 16306 1 . LYS 47 47 16306 1 . ASP 48 48 16306 1 . PHE 49 49 16306 1 . MET 50 50 16306 1 . THR 51 51 16306 1 . TYR 52 52 16306 1 . ALA 53 53 16306 1 . PHE 54 54 16306 1 . GLY 55 55 16306 1 . GLY 56 56 16306 1 . THR 57 57 16306 1 . ASP 58 58 16306 1 . ARG 59 59 16306 1 . PHE 60 60 16306 1 . PRO 61 61 16306 1 . GLY 62 62 16306 1 . ARG 63 63 16306 1 . SER 64 64 16306 1 . MET 65 65 16306 1 . ARG 66 66 16306 1 . ALA 67 67 16306 1 . ALA 68 68 16306 1 . HIS 69 69 16306 1 . GLN 70 70 16306 1 . ASP 71 71 16306 1 . LEU 72 72 16306 1 . VAL 73 73 16306 1 . GLU 74 74 16306 1 . ASN 75 75 16306 1 . ALA 76 76 16306 1 . GLY 77 77 16306 1 . LEU 78 78 16306 1 . THR 79 79 16306 1 . ASP 80 80 16306 1 . VAL 81 81 16306 1 . HIS 82 82 16306 1 . PHE 83 83 16306 1 . ASP 84 84 16306 1 . ALA 85 85 16306 1 . ILE 86 86 16306 1 . ALA 87 87 16306 1 . GLU 88 88 16306 1 . ASN 89 89 16306 1 . LEU 90 90 16306 1 . VAL 91 91 16306 1 . LEU 92 92 16306 1 . THR 93 93 16306 1 . LEU 94 94 16306 1 . GLN 95 95 16306 1 . GLU 96 96 16306 1 . LEU 97 97 16306 1 . ASN 98 98 16306 1 . VAL 99 99 16306 1 . SER 100 100 16306 1 . GLN 101 101 16306 1 . ASP 102 102 16306 1 . LEU 103 103 16306 1 . ILE 104 104 16306 1 . ASP 105 105 16306 1 . GLU 106 106 16306 1 . VAL 107 107 16306 1 . VAL 108 108 16306 1 . THR 109 109 16306 1 . ILE 110 110 16306 1 . VAL 111 111 16306 1 . GLY 112 112 16306 1 . SER 113 113 16306 1 . VAL 114 114 16306 1 . GLN 115 115 16306 1 . HIS 116 116 16306 1 . ARG 117 117 16306 1 . ASN 118 118 16306 1 . ASP 119 119 16306 1 . VAL 120 120 16306 1 . LEU 121 121 16306 1 . ASN 122 122 16306 1 . ARG 123 123 16306 1 stop_ save_ save_HEB _Entity.Sf_category entity _Entity.Sf_framecode HEB _Entity.Entry_ID 16306 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEB _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEB _Entity.Nonpolymer_comp_label $chem_comp_HEB _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEB . 16306 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 16306 _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 $GlbN . 32049 organism . 'Synechococcus sp. PCC 7002' cyanobacteria . . Bacteria Cyanobacteria Chroococcales synechococcus . . . . . . . . . . . . . . . . glbN . . . . 16306 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 16306 _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 $GlbN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET3c . . . . . . 16306 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEB _Chem_comp.Entry_ID 16306 _Chem_comp.ID HEB _Chem_comp.Provenance . _Chem_comp.Name 'HEME B/C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEB _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1QQ3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 26 08:58:22 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 16306 HEB CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16306 HEB CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES CACTVS 3.341 16306 HEB CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES_CANONICAL CACTVS 3.341 16306 HEB InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H InChI InChI 1.02b 16306 HEB NEGHHAJBRZGUAY-ICENSXKYDL InChIKey InChI 1.02b 16306 HEB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . -6.471 . 7.011 . 2.161 . . . . 1 . 16306 HEB CHA . CHA . . C . . N 0 . . . . yes no . . . . -9.567 . 7.713 . 3.487 . . . . 2 . 16306 HEB CHB . CHB . . C . . N 0 . . . . yes no . . . . -5.834 . 4.834 . 4.767 . . . . 3 . 16306 HEB CHC . CHC . . C . . N 0 . . . . yes no . . . . -3.429 . 6.418 . 0.822 . . . . 4 . 16306 HEB CHD . CHD . . C . . N 0 . . . . yes no . . . . -7.214 . 9.142 . -0.576 . . . . 5 . 16306 HEB NA . NA . . N . . N 0 . . . . yes no . . . . -7.504 . 6.410 . 3.848 . . . . 6 . 16306 HEB C1A . C1A . . C . . N 0 . . . . yes no . . . . -8.732 . 6.861 . 4.191 . . . . 7 . 16306 HEB C2A . C2A . . C . . N 0 . . . . yes no . . . . -9.087 . 6.256 . 5.449 . . . . 8 . 16306 HEB C3A . C3A . . C . . N 0 . . . . yes no . . . . -8.074 . 5.380 . 5.782 . . . . 9 . 16306 HEB C4A . C4A . . C . . N 0 . . . . yes no . . . . -7.053 . 5.510 . 4.768 . . . . 10 . 16306 HEB CMA . CMA . . C . . N 0 . . . . no no . . . . -8.051 . 4.405 . 6.934 . . . . 11 . 16306 HEB CAA . CAA . . C . . N 0 . . . . no no . . . . -10.322 . 6.609 . 6.244 . . . . 12 . 16306 HEB CBA . CBA . . C . . N 0 . . . . no no . . . . -11.667 . 6.389 . 5.527 . . . . 13 . 16306 HEB CGA . CGA . . C . . N 0 . . . . no no . . . . -12.506 . 7.661 . 5.532 . . . . 14 . 16306 HEB O1A . O1A . . O . . N 0 . . . . no no . . . . -12.517 . 8.341 . 6.581 . . . . 15 . 16306 HEB O2A . O2A . . O . . N 0 . . . . no no . . . . -13.081 . 7.951 . 4.466 . . . . 16 . 16306 HEB NB . NB . . N . . N 0 . . . . yes no . . . . -4.893 . 5.907 . 2.731 . . . . 17 . 16306 HEB C1B . C1B . . C . . N 0 . . . . yes no . . . . -4.846 . 5.067 . 3.807 . . . . 18 . 16306 HEB C2B . C2B . . C . . N 0 . . . . no no . . . . -3.564 . 4.408 . 3.778 . . . . 19 . 16306 HEB C3B . C3B . . C . . N 0 . . . . no no . . . . -2.878 . 4.903 . 2.689 . . . . 20 . 16306 HEB C4B . C4B . . C . . N 0 . . . . yes no . . . . -3.759 . 5.804 . 2.010 . . . . 21 . 16306 HEB CMB . CMB . . C . . N 0 . . . . no no . . . . -3.115 . 3.339 . 4.739 . . . . 22 . 16306 HEB CAB . CAB . . C . . N 0 . . . . no no . . . . -1.460 . 4.635 . 2.259 . . . . 23 . 16306 HEB CBB . CBB . . C . . N 0 . . . . no no . . . . -1.261 . 3.283 . 1.606 . . . . 24 . 16306 HEB NC . NC . . N . . N 0 . . . . yes no . . . . -5.508 . 7.652 . 0.444 . . . . 25 . 16306 HEB C1C . C1C . . C . . N 0 . . . . yes no . . . . -4.244 . 7.279 . 0.147 . . . . 26 . 16306 HEB C2C . C2C . . C . . N 0 . . . . yes no . . . . -3.816 . 7.940 . -1.047 . . . . 27 . 16306 HEB C3C . C3C . . C . . N 0 . . . . yes no . . . . -4.875 . 8.720 . -1.440 . . . . 28 . 16306 HEB C4C . C4C . . C . . N 0 . . . . yes no . . . . -5.963 . 8.532 . -0.507 . . . . 29 . 16306 HEB CMC . CMC . . C . . N 0 . . . . no no . . . . -2.465 . 7.744 . -1.682 . . . . 30 . 16306 HEB CAC . CAC . . C . . N 0 . . . . no no . . . . -4.868 . 9.678 . -2.609 . . . . 31 . 16306 HEB CBC . CBC . . C . . N 0 . . . . no no . . . . -4.904 . 9.203 . -3.871 . . . . 32 . 16306 HEB ND . ND . . N . . N 0 . . . . yes no . . . . -8.114 . 8.165 . 1.538 . . . . 33 . 16306 HEB C1D . C1D . . C . . N 0 . . . . yes no . . . . -8.201 . 8.921 . 0.393 . . . . 34 . 16306 HEB C2D . C2D . . C . . N 0 . . . . no no . . . . -9.534 . 9.483 . 0.362 . . . . 35 . 16306 HEB C3D . C3D . . C . . N 0 . . . . no no . . . . -10.179 . 9.090 . 1.512 . . . . 36 . 16306 HEB C4D . C4D . . C . . N 0 . . . . yes no . . . . -9.267 . 8.259 . 2.249 . . . . 37 . 16306 HEB CMD . CMD . . C . . N 0 . . . . no no . . . . -10.121 . 10.366 . -0.705 . . . . 38 . 16306 HEB CAD . CAD . . C . . N 0 . . . . no no . . . . -11.573 . 9.487 . 1.948 . . . . 39 . 16306 HEB CBD . CBD . . C . . N 0 . . . . no no . . . . -12.657 . 8.578 . 1.374 . . . . 40 . 16306 HEB CGD . CGD . . C . . N 0 . . . . no no . . . . -14.054 . 9.166 . 1.513 . . . . 41 . 16306 HEB O1D . O1D . . O . . N 0 . . . . no no . . . . -14.143 . 10.365 . 1.858 . . . . 42 . 16306 HEB O2D . O2D . . O . . N 0 . . . . no no . . . . -15.007 . 8.429 . 1.185 . . . . 43 . 16306 HEB HHA . HHA . . H . . N 0 . . . . no no . . . . -10.527 . 7.936 . 3.906 . . . . 44 . 16306 HEB HHB . HHB . . H . . N 0 . . . . no no . . . . -5.630 . 4.139 . 5.562 . . . . 45 . 16306 HEB HHC . HHC . . H . . N 0 . . . . no no . . . . -2.486 . 6.213 . 0.361 . . . . 46 . 16306 HEB HHD . HHD . . H . . N 0 . . . . no no . . . . -7.419 . 9.802 . -1.404 . . . . 47 . 16306 HEB HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . -9.047 . 4.276 . 7.355 . . . . 48 . 16306 HEB HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . -7.711 . 3.433 . 6.574 . . . . 49 . 16306 HEB HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . -7.370 . 4.763 . 7.705 . . . . 50 . 16306 HEB HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . -10.346 . 6.100 . 7.206 . . . . 51 . 16306 HEB HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . -10.223 . 7.676 . 6.436 . . . . 52 . 16306 HEB HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . -12.244 . 5.635 . 6.038 . . . . 53 . 16306 HEB HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . -11.528 . 6.031 . 4.504 . . . . 54 . 16306 HEB H2A . H2A . . H . . N 0 . . . . no no . . . . -13.604 . 8.744 . 4.469 . . . . 55 . 16306 HEB HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . -2.230 . 2.838 . 4.362 . . . . 56 . 16306 HEB HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . -2.893 . 3.786 . 5.708 . . . . 57 . 16306 HEB HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . -3.908 . 2.604 . 4.853 . . . . 58 . 16306 HEB HAB . HAB . . H . . N 0 . . . . no no . . . . -1.112 . 5.353 . 1.531 . . . . 59 . 16306 HEB HAB2 . HAB2 . . H . . N 0 . . . . no no . . . . -0.759 . 4.762 . 3.117 . . . . 60 . 16306 HEB HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . -0.205 . 3.148 . 1.373 . . . . 61 . 16306 HEB HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . -1.616 . 2.477 . 2.242 . . . . 62 . 16306 HEB HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . -1.839 . 3.322 . 0.683 . . . . 63 . 16306 HEB HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . -2.250 . 6.671 . -1.771 . . . . 64 . 16306 HEB HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . -2.435 . 8.217 . -2.654 . . . . 65 . 16306 HEB HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . -1.705 . 8.188 . -1.040 . . . . 66 . 16306 HEB HAC . HAC . . H . . N 0 . . . . no no . . . . -5.156 . 10.703 . -2.436 . . . . 67 . 16306 HEB HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . -4.489 . 8.237 . -4.112 . . . . 68 . 16306 HEB HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . -5.291 . 9.820 . -4.664 . . . . 69 . 16306 HEB HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . -9.963 . 11.405 . -0.428 . . . . 70 . 16306 HEB HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . -9.668 . 10.168 . -1.675 . . . . 71 . 16306 HEB HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . -11.191 . 10.183 . -0.766 . . . . 72 . 16306 HEB HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . -11.685 . 9.456 . 3.037 . . . . 73 . 16306 HEB HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . -11.744 . 10.512 . 1.619 . . . . 74 . 16306 HEB HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . -12.487 . 8.446 . 0.316 . . . . 75 . 16306 HEB HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . -12.610 . 7.614 . 1.886 . . . . 76 . 16306 HEB H2D . H2D . . H . . N 0 . . . . no no . . . . -15.878 . 8.796 . 1.271 . . . . 77 . 16306 HEB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 16306 HEB 2 . SING FE NB no N 2 . 16306 HEB 3 . SING FE NC no N 3 . 16306 HEB 4 . SING FE ND no N 4 . 16306 HEB 5 . DOUB CHA C1A yes N 5 . 16306 HEB 6 . SING CHA C4D yes N 6 . 16306 HEB 7 . SING CHA HHA no N 7 . 16306 HEB 8 . DOUB CHB C4A yes N 8 . 16306 HEB 9 . SING CHB C1B yes N 9 . 16306 HEB 10 . SING CHB HHB no N 10 . 16306 HEB 11 . DOUB CHC C4B yes N 11 . 16306 HEB 12 . SING CHC C1C yes N 12 . 16306 HEB 13 . SING CHC HHC no N 13 . 16306 HEB 14 . SING CHD C4C yes N 14 . 16306 HEB 15 . DOUB CHD C1D yes N 15 . 16306 HEB 16 . SING CHD HHD no N 16 . 16306 HEB 17 . SING NA C1A yes N 17 . 16306 HEB 18 . SING NA C4A yes N 18 . 16306 HEB 19 . SING C1A C2A yes N 19 . 16306 HEB 20 . DOUB C2A C3A yes N 20 . 16306 HEB 21 . SING C2A CAA no N 21 . 16306 HEB 22 . SING C3A C4A yes N 22 . 16306 HEB 23 . SING C3A CMA no N 23 . 16306 HEB 24 . SING CMA HMA1 no N 24 . 16306 HEB 25 . SING CMA HMA2 no N 25 . 16306 HEB 26 . SING CMA HMA3 no N 26 . 16306 HEB 27 . SING CAA CBA no N 27 . 16306 HEB 28 . SING CAA HAA1 no N 28 . 16306 HEB 29 . SING CAA HAA2 no N 29 . 16306 HEB 30 . SING CBA CGA no N 30 . 16306 HEB 31 . SING CBA HBA1 no N 31 . 16306 HEB 32 . SING CBA HBA2 no N 32 . 16306 HEB 33 . DOUB CGA O1A no N 33 . 16306 HEB 34 . SING CGA O2A no N 34 . 16306 HEB 35 . SING O2A H2A no N 35 . 16306 HEB 36 . DOUB NB C1B yes N 36 . 16306 HEB 37 . SING NB C4B yes N 37 . 16306 HEB 38 . SING C1B C2B no N 38 . 16306 HEB 39 . DOUB C2B C3B no N 39 . 16306 HEB 40 . SING C2B CMB no N 40 . 16306 HEB 41 . SING C3B C4B no N 41 . 16306 HEB 42 . SING C3B CAB no N 42 . 16306 HEB 43 . SING CMB HMB1 no N 43 . 16306 HEB 44 . SING CMB HMB2 no N 44 . 16306 HEB 45 . SING CMB HMB3 no N 45 . 16306 HEB 46 . SING CAB CBB no N 46 . 16306 HEB 47 . SING CAB HAB no N 47 . 16306 HEB 48 . SING CAB HAB2 no N 48 . 16306 HEB 49 . SING CBB HBB1 no N 49 . 16306 HEB 50 . SING CBB HBB2 no N 50 . 16306 HEB 51 . SING CBB HBB3 no N 51 . 16306 HEB 52 . SING NC C1C yes N 52 . 16306 HEB 53 . SING NC C4C yes N 53 . 16306 HEB 54 . DOUB C1C C2C yes N 54 . 16306 HEB 55 . SING C2C C3C yes N 55 . 16306 HEB 56 . SING C2C CMC no N 56 . 16306 HEB 57 . DOUB C3C C4C yes N 57 . 16306 HEB 58 . SING C3C CAC no N 58 . 16306 HEB 59 . SING CMC HMC1 no N 59 . 16306 HEB 60 . SING CMC HMC2 no N 60 . 16306 HEB 61 . SING CMC HMC3 no N 61 . 16306 HEB 62 . DOUB CAC CBC no N 62 . 16306 HEB 63 . SING CAC HAC no N 63 . 16306 HEB 64 . SING CBC HBC1 no N 64 . 16306 HEB 65 . SING CBC HBC2 no N 65 . 16306 HEB 66 . SING ND C1D yes N 66 . 16306 HEB 67 . DOUB ND C4D yes N 67 . 16306 HEB 68 . SING C1D C2D no N 68 . 16306 HEB 69 . DOUB C2D C3D no N 69 . 16306 HEB 70 . SING C2D CMD no N 70 . 16306 HEB 71 . SING C3D C4D no N 71 . 16306 HEB 72 . SING C3D CAD no N 72 . 16306 HEB 73 . SING CMD HMD1 no N 73 . 16306 HEB 74 . SING CMD HMD2 no N 74 . 16306 HEB 75 . SING CMD HMD3 no N 75 . 16306 HEB 76 . SING CAD CBD no N 76 . 16306 HEB 77 . SING CAD HAD1 no N 77 . 16306 HEB 78 . SING CAD HAD2 no N 78 . 16306 HEB 79 . SING CBD CGD no N 79 . 16306 HEB 80 . SING CBD HBD1 no N 80 . 16306 HEB 81 . SING CBD HBD2 no N 81 . 16306 HEB 82 . DOUB CGD O1D no N 82 . 16306 HEB 83 . SING CGD O2D no N 83 . 16306 HEB 84 . SING O2D H2D no N 84 . 16306 HEB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16306 _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 GlbN 'natural abundance' . . 1 $GlbN . . . 1 2 mM . . . . 16306 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16306 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16306 1 4 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16306 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16306 _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 GlbN [U-15N] . . 1 $GlbN . . . 1 2 mM . . . . 16306 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16306 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16306 2 4 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16306 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16306 _Sample.ID 3 _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 GlbN '[U-13C; U-15N]' . . 1 $GlbN . . . 0.6 1.4 mM . . . . 16306 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16306 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16306 3 4 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16306 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16306 _Sample.ID 4 _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 GlbN 'natural abundance' . . 1 $GlbN . . . 1 4 mM . . . . 16306 4 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16306 4 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16306 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 16306 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 12 mM 16306 1 pH 7.2 . pH 16306 1 pressure 1 . atm 16306 1 temperature 298 . K 16306 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16306 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 12 mM 16306 2 pH 6.2 . pH 16306 2 pressure 1 . atm 16306 2 temperature 298 . K 16306 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16306 _Software.ID 1 _Software.Name NMRPipe _Software.Version 'v.3.0 Rev 2007.068.09.07' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16306 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16306 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16306 _Software.ID 2 _Software.Name SPARKY _Software.Version v3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16306 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16306 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16306 _Software.ID 3 _Software.Name xwinnmr _Software.Version v2.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16306 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16306 3 processing 16306 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16306 _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 16306 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16306 _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 . . . 16306 1 2 spectrometer_2 Varian INOVA . 800 . . . 16306 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 16306 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 4 '3D HCCH-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 5 '3D HCC(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 7 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 8 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 9 '3D HN(CA)CO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 11 '3D CBCANH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 12 '3D 1H-15N TOCSY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 13 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 14 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 15 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 17 '2D 1H-15N HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 18 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 19 '2D DQF-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 20 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 21 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 22 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 23 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16306 1 24 '2D 1H-15N NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 25 '2D 15N R1' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 1 26 '2D 15N R2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16306 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 16306 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16306 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16306 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16306 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 16306 _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' . . . 16306 1 6 '3D 1H-13C NOESY' . . . 16306 1 7 '3D HNCA' . . . 16306 1 8 '3D HNCO' . . . 16306 1 10 '3D CBCA(CO)NH' . . . 16306 1 16 '2D 1H-1H NOESY' . . . 16306 1 20 '2D 1H-1H NOESY' . . . 16306 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 4.6 0.01 . 1 . . . . 3 SER HA . 16306 1 2 . 1 1 2 2 SER HB2 H 1 4.27 0.01 . 2 . . . . 3 SER HB2 . 16306 1 3 . 1 1 2 2 SER HB3 H 1 3.99 0.01 . 2 . . . . 3 SER HB3 . 16306 1 4 . 1 1 2 2 SER C C 13 174.7 0.3 . 1 . . . . 3 SER C . 16306 1 5 . 1 1 2 2 SER CA C 13 57.4 0.3 . 1 . . . . 3 SER CA . 16306 1 6 . 1 1 2 2 SER CB C 13 65.2 0.3 . 1 . . . . 3 SER CB . 16306 1 7 . 1 1 3 3 LEU H H 1 8.7 0.01 . 1 . . . . 4 LEU H . 16306 1 8 . 1 1 3 3 LEU HA H 1 3.7 0.01 . 1 . . . . 4 LEU HA . 16306 1 9 . 1 1 3 3 LEU HB2 H 1 1.55 0.01 . 1 . . . . 4 LEU HB2 . 16306 1 10 . 1 1 3 3 LEU HB3 H 1 1.53 0.01 . 1 . . . . 4 LEU HB3 . 16306 1 11 . 1 1 3 3 LEU HD11 H 1 0.57 0.01 . 1 . . . . 4 LEU HD1 . 16306 1 12 . 1 1 3 3 LEU HD12 H 1 0.57 0.01 . 1 . . . . 4 LEU HD1 . 16306 1 13 . 1 1 3 3 LEU HD13 H 1 0.57 0.01 . 1 . . . . 4 LEU HD1 . 16306 1 14 . 1 1 3 3 LEU HD21 H 1 0.7 0.01 . 1 . . . . 4 LEU HD2 . 16306 1 15 . 1 1 3 3 LEU HD22 H 1 0.7 0.01 . 1 . . . . 4 LEU HD2 . 16306 1 16 . 1 1 3 3 LEU HD23 H 1 0.7 0.01 . 1 . . . . 4 LEU HD2 . 16306 1 17 . 1 1 3 3 LEU HG H 1 1.31 0.01 . 1 . . . . 4 LEU HG . 16306 1 18 . 1 1 3 3 LEU C C 13 177.0 0.3 . 1 . . . . 4 LEU C . 16306 1 19 . 1 1 3 3 LEU CA C 13 58.5 0.3 . 1 . . . . 4 LEU CA . 16306 1 20 . 1 1 3 3 LEU CB C 13 42.4 0.3 . 1 . . . . 4 LEU CB . 16306 1 21 . 1 1 3 3 LEU CD1 C 13 24.5 0.5 . 1 . . . . 4 LEU CD1 . 16306 1 22 . 1 1 3 3 LEU CD2 C 13 25.6 0.5 . 1 . . . . 4 LEU CD2 . 16306 1 23 . 1 1 3 3 LEU CG C 13 26.7 0.5 . 1 . . . . 4 LEU CG . 16306 1 24 . 1 1 3 3 LEU N N 15 123.6 0.1 . 1 . . . . 4 LEU N . 16306 1 25 . 1 1 4 4 TYR H H 1 7.6 0.01 . 1 . . . . 5 TYR H . 16306 1 26 . 1 1 4 4 TYR HA H 1 3.78 0.01 . 1 . . . . 5 TYR HA . 16306 1 27 . 1 1 4 4 TYR HB2 H 1 2.85 0.01 . 2 . . . . 5 TYR HB2 . 16306 1 28 . 1 1 4 4 TYR HD1 H 1 6.94 0.01 . 3 . . . . 5 TYR HD1 . 16306 1 29 . 1 1 4 4 TYR HD2 H 1 6.94 0.01 . 3 . . . . 5 TYR HD2 . 16306 1 30 . 1 1 4 4 TYR HE1 H 1 6.86 0.01 . 3 . . . . 5 TYR HE1 . 16306 1 31 . 1 1 4 4 TYR HE2 H 1 6.86 0.01 . 3 . . . . 5 TYR HE2 . 16306 1 32 . 1 1 4 4 TYR C C 13 178.2 0.3 . 1 . . . . 5 TYR C . 16306 1 33 . 1 1 4 4 TYR CA C 13 60.9 0.3 . 1 . . . . 5 TYR CA . 16306 1 34 . 1 1 4 4 TYR CB C 13 38.5 0.3 . 1 . . . . 5 TYR CB . 16306 1 35 . 1 1 4 4 TYR CD1 C 13 133.0 0.4 . 3 . . . . 5 TYR CD1 . 16306 1 36 . 1 1 4 4 TYR CD2 C 13 133.0 0.4 . 3 . . . . 5 TYR CD2 . 16306 1 37 . 1 1 4 4 TYR CE1 C 13 118.5 0.4 . 3 . . . . 5 TYR CE1 . 16306 1 38 . 1 1 4 4 TYR CE2 C 13 118.5 0.4 . 3 . . . . 5 TYR CE2 . 16306 1 39 . 1 1 4 4 TYR N N 15 115.6 0.1 . 1 . . . . 5 TYR N . 16306 1 40 . 1 1 5 5 GLU H H 1 7.68 0.01 . 1 . . . . 6 GLU H . 16306 1 41 . 1 1 5 5 GLU HA H 1 3.94 0.01 . 1 . . . . 6 GLU HA . 16306 1 42 . 1 1 5 5 GLU HB2 H 1 2.2 0.01 . 2 . . . . 6 GLU HB2 . 16306 1 43 . 1 1 5 5 GLU C C 13 179.8 0.3 . 1 . . . . 6 GLU C . 16306 1 44 . 1 1 5 5 GLU CA C 13 59.0 0.3 . 1 . . . . 6 GLU CA . 16306 1 45 . 1 1 5 5 GLU CB C 13 29.8 0.3 . 1 . . . . 6 GLU CB . 16306 1 46 . 1 1 5 5 GLU N N 15 118.5 0.1 . 1 . . . . 6 GLU N . 16306 1 47 . 1 1 6 6 LYS H H 1 8.25 0.01 . 1 . . . . 7 LYS H . 16306 1 48 . 1 1 6 6 LYS HA H 1 4.01 0.01 . 1 . . . . 7 LYS HA . 16306 1 49 . 1 1 6 6 LYS HB2 H 1 1.7 0.01 . 2 . . . . 7 LYS HB2 . 16306 1 50 . 1 1 6 6 LYS C C 13 178.4 0.3 . 1 . . . . 7 LYS C . 16306 1 51 . 1 1 6 6 LYS CA C 13 58.9 0.3 . 1 . . . . 7 LYS CA . 16306 1 52 . 1 1 6 6 LYS CB C 13 32.7 0.3 . 1 . . . . 7 LYS CB . 16306 1 53 . 1 1 6 6 LYS N N 15 118.8 0.1 . 1 . . . . 7 LYS N . 16306 1 54 . 1 1 7 7 LEU H H 1 7.72 0.01 . 1 . . . . 8 LEU H . 16306 1 55 . 1 1 7 7 LEU HA H 1 4.2 0.01 . 1 . . . . 8 LEU HA . 16306 1 56 . 1 1 7 7 LEU HB2 H 1 1.51 0.01 . 1 . . . . 8 LEU HB2 . 16306 1 57 . 1 1 7 7 LEU HB3 H 1 1.26 0.01 . 1 . . . . 8 LEU HB3 . 16306 1 58 . 1 1 7 7 LEU HD11 H 1 0.42 0.01 . 1 . . . . 8 LEU HD1 . 16306 1 59 . 1 1 7 7 LEU HD12 H 1 0.42 0.01 . 1 . . . . 8 LEU HD1 . 16306 1 60 . 1 1 7 7 LEU HD13 H 1 0.42 0.01 . 1 . . . . 8 LEU HD1 . 16306 1 61 . 1 1 7 7 LEU HD21 H 1 0.63 0.01 . 1 . . . . 8 LEU HD2 . 16306 1 62 . 1 1 7 7 LEU HD22 H 1 0.63 0.01 . 1 . . . . 8 LEU HD2 . 16306 1 63 . 1 1 7 7 LEU HD23 H 1 0.63 0.01 . 1 . . . . 8 LEU HD2 . 16306 1 64 . 1 1 7 7 LEU HG H 1 1.31 0.01 . 1 . . . . 8 LEU HG . 16306 1 65 . 1 1 7 7 LEU C C 13 176.7 0.3 . 1 . . . . 8 LEU C . 16306 1 66 . 1 1 7 7 LEU CA C 13 55.1 0.3 . 1 . . . . 8 LEU CA . 16306 1 67 . 1 1 7 7 LEU CB C 13 42.0 0.3 . 1 . . . . 8 LEU CB . 16306 1 68 . 1 1 7 7 LEU CD1 C 13 25.6 0.5 . 1 . . . . 8 LEU CD1 . 16306 1 69 . 1 1 7 7 LEU CD2 C 13 23.4 0.5 . 1 . . . . 8 LEU CD2 . 16306 1 70 . 1 1 7 7 LEU CG C 13 27.3 0.5 . 1 . . . . 8 LEU CG . 16306 1 71 . 1 1 7 7 LEU N N 15 115.2 0.1 . 1 . . . . 8 LEU N . 16306 1 72 . 1 1 8 8 GLY H H 1 7.29 0.01 . 1 . . . . 9 GLY H . 16306 1 73 . 1 1 8 8 GLY HA2 H 1 3.71 0.05 . 1 . . . . 9 GLY HA2 . 16306 1 74 . 1 1 8 8 GLY HA3 H 1 4.29 0.05 . 1 . . . . 9 GLY HA3 . 16306 1 75 . 1 1 8 8 GLY C C 13 175.4 0.3 . 1 . . . . 9 GLY C . 16306 1 76 . 1 1 8 8 GLY CA C 13 45.5 0.3 . 1 . . . . 9 GLY CA . 16306 1 77 . 1 1 8 8 GLY N N 15 104.0 0.1 . 1 . . . . 9 GLY N . 16306 1 78 . 1 1 9 9 GLY H H 1 8.23 0.01 . 1 . . . . 10 GLY H . 16306 1 79 . 1 1 9 9 GLY HA2 H 1 3.22 0.01 . 1 . . . . 10 GLY HA2 . 16306 1 80 . 1 1 9 9 GLY HA3 H 1 4.3 0.01 . 1 . . . . 10 GLY HA3 . 16306 1 81 . 1 1 9 9 GLY C C 13 173.4 0.3 . 1 . . . . 10 GLY C . 16306 1 82 . 1 1 9 9 GLY CA C 13 44.2 0.3 . 1 . . . . 10 GLY CA . 16306 1 83 . 1 1 9 9 GLY N N 15 109.2 0.1 . 1 . . . . 10 GLY N . 16306 1 84 . 1 1 10 10 ALA H H 1 8.52 0.01 . 1 . . . . 11 ALA H . 16306 1 85 . 1 1 10 10 ALA HA H 1 4.01 0.01 . 1 . . . . 11 ALA HA . 16306 1 86 . 1 1 10 10 ALA HB1 H 1 1.52 0.01 . 1 . . . . 11 ALA HB . 16306 1 87 . 1 1 10 10 ALA HB2 H 1 1.52 0.01 . 1 . . . . 11 ALA HB . 16306 1 88 . 1 1 10 10 ALA HB3 H 1 1.52 0.01 . 1 . . . . 11 ALA HB . 16306 1 89 . 1 1 10 10 ALA C C 13 179.3 0.3 . 1 . . . . 11 ALA C . 16306 1 90 . 1 1 10 10 ALA CA C 13 55.9 0.3 . 1 . . . . 11 ALA CA . 16306 1 91 . 1 1 10 10 ALA CB C 13 18.6 0.3 . 1 . . . . 11 ALA CB . 16306 1 92 . 1 1 10 10 ALA N N 15 122.3 0.1 . 1 . . . . 11 ALA N . 16306 1 93 . 1 1 11 11 ALA H H 1 8.49 0.01 . 1 . . . . 12 ALA H . 16306 1 94 . 1 1 11 11 ALA HA H 1 4.22 0.01 . 1 . . . . 12 ALA HA . 16306 1 95 . 1 1 11 11 ALA HB1 H 1 1.45 0.01 . 1 . . . . 12 ALA HB . 16306 1 96 . 1 1 11 11 ALA HB2 H 1 1.45 0.01 . 1 . . . . 12 ALA HB . 16306 1 97 . 1 1 11 11 ALA HB3 H 1 1.45 0.01 . 1 . . . . 12 ALA HB . 16306 1 98 . 1 1 11 11 ALA C C 13 180.6 0.3 . 1 . . . . 12 ALA C . 16306 1 99 . 1 1 11 11 ALA CA C 13 54.9 0.3 . 1 . . . . 12 ALA CA . 16306 1 100 . 1 1 11 11 ALA CB C 13 17.7 0.3 . 1 . . . . 12 ALA CB . 16306 1 101 . 1 1 11 11 ALA N N 15 119.2 0.1 . 1 . . . . 12 ALA N . 16306 1 102 . 1 1 12 12 ALA H H 1 7.47 0.01 . 1 . . . . 13 ALA H . 16306 1 103 . 1 1 12 12 ALA HA H 1 4.16 0.01 . 1 . . . . 13 ALA HA . 16306 1 104 . 1 1 12 12 ALA HB1 H 1 1.38 0.01 . 1 . . . . 13 ALA HB . 16306 1 105 . 1 1 12 12 ALA HB2 H 1 1.38 0.01 . 1 . . . . 13 ALA HB . 16306 1 106 . 1 1 12 12 ALA HB3 H 1 1.38 0.01 . 1 . . . . 13 ALA HB . 16306 1 107 . 1 1 12 12 ALA C C 13 180.5 0.3 . 1 . . . . 13 ALA C . 16306 1 108 . 1 1 12 12 ALA CA C 13 54.8 0.3 . 1 . . . . 13 ALA CA . 16306 1 109 . 1 1 12 12 ALA CB C 13 19.0 0.3 . 1 . . . . 13 ALA CB . 16306 1 110 . 1 1 12 12 ALA N N 15 121.3 0.1 . 1 . . . . 13 ALA N . 16306 1 111 . 1 1 13 13 VAL H H 1 7.91 0.01 . 1 . . . . 14 VAL H . 16306 1 112 . 1 1 13 13 VAL HA H 1 3.44 0.01 . 1 . . . . 14 VAL HA . 16306 1 113 . 1 1 13 13 VAL HB H 1 2.12 0.01 . 1 . . . . 14 VAL HB . 16306 1 114 . 1 1 13 13 VAL HG11 H 1 0.88 0.01 . 1 . . . . 14 VAL HG1 . 16306 1 115 . 1 1 13 13 VAL HG12 H 1 0.88 0.01 . 1 . . . . 14 VAL HG1 . 16306 1 116 . 1 1 13 13 VAL HG13 H 1 0.88 0.01 . 1 . . . . 14 VAL HG1 . 16306 1 117 . 1 1 13 13 VAL HG21 H 1 0.64 0.01 . 1 . . . . 14 VAL HG2 . 16306 1 118 . 1 1 13 13 VAL HG22 H 1 0.64 0.01 . 1 . . . . 14 VAL HG2 . 16306 1 119 . 1 1 13 13 VAL HG23 H 1 0.64 0.01 . 1 . . . . 14 VAL HG2 . 16306 1 120 . 1 1 13 13 VAL C C 13 177.4 0.3 . 1 . . . . 14 VAL C . 16306 1 121 . 1 1 13 13 VAL CA C 13 66.9 0.3 . 1 . . . . 14 VAL CA . 16306 1 122 . 1 1 13 13 VAL CB C 13 31.7 0.3 . 1 . . . . 14 VAL CB . 16306 1 123 . 1 1 13 13 VAL CG1 C 13 21.2 0.5 . 1 . . . . 14 VAL CG1 . 16306 1 124 . 1 1 13 13 VAL CG2 C 13 24.0 0.5 . 1 . . . . 14 VAL CG2 . 16306 1 125 . 1 1 13 13 VAL N N 15 119.2 0.1 . 1 . . . . 14 VAL N . 16306 1 126 . 1 1 14 14 ASP H H 1 8.37 0.01 . 1 . . . . 15 ASP H . 16306 1 127 . 1 1 14 14 ASP HA H 1 4.48 0.01 . 1 . . . . 15 ASP HA . 16306 1 128 . 1 1 14 14 ASP HB2 H 1 2.8 0.01 . 2 . . . . 15 ASP HB2 . 16306 1 129 . 1 1 14 14 ASP HB3 H 1 2.76 0.01 . 2 . . . . 15 ASP HB3 . 16306 1 130 . 1 1 14 14 ASP C C 13 179.5 0.3 . 1 . . . . 15 ASP C . 16306 1 131 . 1 1 14 14 ASP CA C 13 58.0 0.3 . 1 . . . . 15 ASP CA . 16306 1 132 . 1 1 14 14 ASP CB C 13 40.0 0.3 . 1 . . . . 15 ASP CB . 16306 1 133 . 1 1 14 14 ASP N N 15 119.2 0.1 . 1 . . . . 15 ASP N . 16306 1 134 . 1 1 15 15 LEU H H 1 7.74 0.01 . 1 . . . . 16 LEU H . 16306 1 135 . 1 1 15 15 LEU HA H 1 4.3 0.01 . 1 . . . . 16 LEU HA . 16306 1 136 . 1 1 15 15 LEU HB2 H 1 1.83 0.01 . 2 . . . . 16 LEU HB2 . 16306 1 137 . 1 1 15 15 LEU HB3 H 1 1.79 0.01 . 2 . . . . 16 LEU HB3 . 16306 1 138 . 1 1 15 15 LEU HD11 H 1 0.99 0.01 . 2 . . . . 16 LEU HD1 . 16306 1 139 . 1 1 15 15 LEU HD12 H 1 0.99 0.01 . 2 . . . . 16 LEU HD1 . 16306 1 140 . 1 1 15 15 LEU HD13 H 1 0.99 0.01 . 2 . . . . 16 LEU HD1 . 16306 1 141 . 1 1 15 15 LEU HD21 H 1 0.99 0.01 . 2 . . . . 16 LEU HD2 . 16306 1 142 . 1 1 15 15 LEU HD22 H 1 0.99 0.01 . 2 . . . . 16 LEU HD2 . 16306 1 143 . 1 1 15 15 LEU HD23 H 1 0.99 0.01 . 2 . . . . 16 LEU HD2 . 16306 1 144 . 1 1 15 15 LEU HG H 1 1.73 0.01 . 1 . . . . 16 LEU HG . 16306 1 145 . 1 1 15 15 LEU C C 13 179.1 0.3 . 1 . . . . 16 LEU C . 16306 1 146 . 1 1 15 15 LEU CA C 13 57.9 0.3 . 1 . . . . 16 LEU CA . 16306 1 147 . 1 1 15 15 LEU CB C 13 42.3 0.3 . 1 . . . . 16 LEU CB . 16306 1 148 . 1 1 15 15 LEU CD1 C 13 24.5 0.5 . 2 . . . . 16 LEU CD1 . 16306 1 149 . 1 1 15 15 LEU CD2 C 13 24.5 0.5 . 2 . . . . 16 LEU CD2 . 16306 1 150 . 1 1 15 15 LEU CG C 13 27.1 0.5 . 1 . . . . 16 LEU CG . 16306 1 151 . 1 1 15 15 LEU N N 15 120.3 0.1 . 1 . . . . 16 LEU N . 16306 1 152 . 1 1 16 16 ALA H H 1 8.25 0.01 . 1 . . . . 17 ALA H . 16306 1 153 . 1 1 16 16 ALA HA H 1 4.04 0.01 . 1 . . . . 17 ALA HA . 16306 1 154 . 1 1 16 16 ALA HB1 H 1 1.45 0.01 . 1 . . . . 17 ALA HB . 16306 1 155 . 1 1 16 16 ALA HB2 H 1 1.45 0.01 . 1 . . . . 17 ALA HB . 16306 1 156 . 1 1 16 16 ALA HB3 H 1 1.45 0.01 . 1 . . . . 17 ALA HB . 16306 1 157 . 1 1 16 16 ALA C C 13 179.7 0.3 . 1 . . . . 17 ALA C . 16306 1 158 . 1 1 16 16 ALA CA C 13 55.5 0.3 . 1 . . . . 17 ALA CA . 16306 1 159 . 1 1 16 16 ALA CB C 13 18.2 0.3 . 1 . . . . 17 ALA CB . 16306 1 160 . 1 1 16 16 ALA N N 15 122.3 0.1 . 1 . . . . 17 ALA N . 16306 1 161 . 1 1 17 17 VAL H H 1 9.16 0.01 . 1 . . . . 18 VAL H . 16306 1 162 . 1 1 17 17 VAL HA H 1 3.94 0.01 . 1 . . . . 18 VAL HA . 16306 1 163 . 1 1 17 17 VAL HB H 1 2.55 0.01 . 1 . . . . 18 VAL HB . 16306 1 164 . 1 1 17 17 VAL HG11 H 1 1.39 0.01 . 1 . . . . 18 VAL HG1 . 16306 1 165 . 1 1 17 17 VAL HG12 H 1 1.39 0.01 . 1 . . . . 18 VAL HG1 . 16306 1 166 . 1 1 17 17 VAL HG13 H 1 1.39 0.01 . 1 . . . . 18 VAL HG1 . 16306 1 167 . 1 1 17 17 VAL HG21 H 1 1.42 0.01 . 1 . . . . 18 VAL HG2 . 16306 1 168 . 1 1 17 17 VAL HG22 H 1 1.42 0.01 . 1 . . . . 18 VAL HG2 . 16306 1 169 . 1 1 17 17 VAL HG23 H 1 1.42 0.01 . 1 . . . . 18 VAL HG2 . 16306 1 170 . 1 1 17 17 VAL C C 13 177.9 0.3 . 1 . . . . 18 VAL C . 16306 1 171 . 1 1 17 17 VAL CA C 13 67.9 0.3 . 1 . . . . 18 VAL CA . 16306 1 172 . 1 1 17 17 VAL CB C 13 31.7 0.3 . 1 . . . . 18 VAL CB . 16306 1 173 . 1 1 17 17 VAL CG1 C 13 22.2 0.5 . 1 . . . . 18 VAL CG1 . 16306 1 174 . 1 1 17 17 VAL CG2 C 13 24.5 0.5 . 1 . . . . 18 VAL CG2 . 16306 1 175 . 1 1 17 17 VAL N N 15 118.8 0.1 . 1 . . . . 18 VAL N . 16306 1 176 . 1 1 18 18 GLU H H 1 8.22 0.01 . 1 . . . . 19 GLU H . 16306 1 177 . 1 1 18 18 GLU HA H 1 4.25 0.01 . 1 . . . . 19 GLU HA . 16306 1 178 . 1 1 18 18 GLU HB2 H 1 2.37 0.02 . 2 . . . . 19 GLU HB2 . 16306 1 179 . 1 1 18 18 GLU HB3 H 1 2.37 0.02 . 2 . . . . 19 GLU HB3 . 16306 1 180 . 1 1 18 18 GLU HG2 H 1 2.53 0.01 . 2 . . . . 19 GLU HG2 . 16306 1 181 . 1 1 18 18 GLU HG3 H 1 2.51 0.01 . 2 . . . . 19 GLU HG3 . 16306 1 182 . 1 1 18 18 GLU C C 13 180.0 0.3 . 1 . . . . 19 GLU C . 16306 1 183 . 1 1 18 18 GLU CA C 13 60.2 0.3 . 1 . . . . 19 GLU CA . 16306 1 184 . 1 1 18 18 GLU CB C 13 29.7 0.3 . 1 . . . . 19 GLU CB . 16306 1 185 . 1 1 18 18 GLU CG C 13 36.0 0.5 . 1 . . . . 19 GLU CG . 16306 1 186 . 1 1 18 18 GLU N N 15 119.8 0.1 . 1 . . . . 19 GLU N . 16306 1 187 . 1 1 19 19 LYS H H 1 8.37 0.01 . 1 . . . . 20 LYS H . 16306 1 188 . 1 1 19 19 LYS HA H 1 4.29 0.01 . 1 . . . . 20 LYS HA . 16306 1 189 . 1 1 19 19 LYS HB2 H 1 2.17 0.01 . 1 . . . . 20 LYS HB2 . 16306 1 190 . 1 1 19 19 LYS HB3 H 1 1.94 0.01 . 1 . . . . 20 LYS HB3 . 16306 1 191 . 1 1 19 19 LYS C C 13 179.1 0.3 . 1 . . . . 20 LYS C . 16306 1 192 . 1 1 19 19 LYS CA C 13 59.1 0.3 . 1 . . . . 20 LYS CA . 16306 1 193 . 1 1 19 19 LYS CB C 13 32.2 0.3 . 1 . . . . 20 LYS CB . 16306 1 194 . 1 1 19 19 LYS N N 15 120.2 0.1 . 1 . . . . 20 LYS N . 16306 1 195 . 1 1 20 20 PHE H H 1 8.99 0.01 . 1 . . . . 21 PHE H . 16306 1 196 . 1 1 20 20 PHE HA H 1 4.79 0.01 . 1 . . . . 21 PHE HA . 16306 1 197 . 1 1 20 20 PHE HB2 H 1 3.63 0.01 . 1 . . . . 21 PHE HB2 . 16306 1 198 . 1 1 20 20 PHE HB3 H 1 3.48 0.01 . 1 . . . . 21 PHE HB3 . 16306 1 199 . 1 1 20 20 PHE HD1 H 1 7.29 0.01 . 3 . . . . 21 PHE HD1 . 16306 1 200 . 1 1 20 20 PHE HD2 H 1 7.29 0.01 . 3 . . . . 21 PHE HD2 . 16306 1 201 . 1 1 20 20 PHE HE1 H 1 7.46 0.01 . 3 . . . . 21 PHE HE1 . 16306 1 202 . 1 1 20 20 PHE HE2 H 1 7.46 0.01 . 3 . . . . 21 PHE HE2 . 16306 1 203 . 1 1 20 20 PHE HZ H 1 5.97 0.01 . 1 . . . . 21 PHE HZ . 16306 1 204 . 1 1 20 20 PHE C C 13 177.4 0.3 . 1 . . . . 21 PHE C . 16306 1 205 . 1 1 20 20 PHE CA C 13 58.2 0.3 . 1 . . . . 21 PHE CA . 16306 1 206 . 1 1 20 20 PHE CB C 13 40.0 0.3 . 1 . . . . 21 PHE CB . 16306 1 207 . 1 1 20 20 PHE CD1 C 13 130.8 0.3 . 1 . . . . 21 PHE CD1 . 16306 1 208 . 1 1 20 20 PHE CD2 C 13 130.8 0.3 . 1 . . . . 21 PHE CD2 . 16306 1 209 . 1 1 20 20 PHE CE1 C 13 132.0 0.3 . 1 . . . . 21 PHE CE1 . 16306 1 210 . 1 1 20 20 PHE CE2 C 13 132.0 0.3 . 1 . . . . 21 PHE CE2 . 16306 1 211 . 1 1 20 20 PHE CZ C 13 129.8 0.3 . 1 . . . . 21 PHE CZ . 16306 1 212 . 1 1 20 20 PHE N N 15 122.5 0.2 . 1 . . . . 21 PHE N . 16306 1 213 . 1 1 21 21 TYR H H 1 9.5 0.01 . 1 . . . . 22 TYR H . 16306 1 214 . 1 1 21 21 TYR HA H 1 4.3 0.01 . 1 . . . . 22 TYR HA . 16306 1 215 . 1 1 21 21 TYR HB2 H 1 3.47 0.01 . 2 . . . . 22 TYR HB2 . 16306 1 216 . 1 1 21 21 TYR HB3 H 1 3.73 0.01 . 2 . . . . 22 TYR HB3 . 16306 1 217 . 1 1 21 21 TYR HD1 H 1 7.51 0.01 . 3 . . . . 22 TYR HD1 . 16306 1 218 . 1 1 21 21 TYR HD2 H 1 7.51 0.01 . 3 . . . . 22 TYR HD2 . 16306 1 219 . 1 1 21 21 TYR HE1 H 1 7.07 0.01 . 3 . . . . 22 TYR HE1 . 16306 1 220 . 1 1 21 21 TYR HE2 H 1 7.07 0.01 . 3 . . . . 22 TYR HE2 . 16306 1 221 . 1 1 21 21 TYR C C 13 177.5 0.3 . 1 . . . . 22 TYR C . 16306 1 222 . 1 1 21 21 TYR CA C 13 60.8 0.3 . 1 . . . . 22 TYR CA . 16306 1 223 . 1 1 21 21 TYR CB C 13 38.0 0.3 . 1 . . . . 22 TYR CB . 16306 1 224 . 1 1 21 21 TYR CD1 C 13 134.5 0.4 . 3 . . . . 22 TYR CD1 . 16306 1 225 . 1 1 21 21 TYR CD2 C 13 134.5 0.4 . 3 . . . . 22 TYR CD2 . 16306 1 226 . 1 1 21 21 TYR CE1 C 13 118.7 0.4 . 3 . . . . 22 TYR CE1 . 16306 1 227 . 1 1 21 21 TYR CE2 C 13 118.7 0.4 . 3 . . . . 22 TYR CE2 . 16306 1 228 . 1 1 21 21 TYR N N 15 119.5 0.1 . 1 . . . . 22 TYR N . 16306 1 229 . 1 1 22 22 GLY H H 1 8.11 0.01 . 1 . . . . 23 GLY H . 16306 1 230 . 1 1 22 22 GLY HA2 H 1 3.49 0.01 . 2 . . . . 23 GLY HA2 . 16306 1 231 . 1 1 22 22 GLY HA3 H 1 3.97 0.01 . 2 . . . . 23 GLY HA3 . 16306 1 232 . 1 1 22 22 GLY C C 13 176.7 0.3 . 1 . . . . 23 GLY C . 16306 1 233 . 1 1 22 22 GLY CA C 13 46.8 0.3 . 1 . . . . 23 GLY CA . 16306 1 234 . 1 1 22 22 GLY N N 15 106.8 0.1 . 1 . . . . 23 GLY N . 16306 1 235 . 1 1 23 23 LYS H H 1 8.12 0.01 . 1 . . . . 24 LYS H . 16306 1 236 . 1 1 23 23 LYS HA H 1 4.01 0.01 . 1 . . . . 24 LYS HA . 16306 1 237 . 1 1 23 23 LYS HB2 H 1 1.99 0.01 . 2 . . . . 24 LYS HB2 . 16306 1 238 . 1 1 23 23 LYS HB3 H 1 1.93 0.01 . 2 . . . . 24 LYS HB3 . 16306 1 239 . 1 1 23 23 LYS C C 13 179.5 0.3 . 1 . . . . 24 LYS C . 16306 1 240 . 1 1 23 23 LYS CA C 13 60.1 0.3 . 1 . . . . 24 LYS CA . 16306 1 241 . 1 1 23 23 LYS CB C 13 32.7 0.3 . 1 . . . . 24 LYS CB . 16306 1 242 . 1 1 23 23 LYS N N 15 122.4 0.1 . 1 . . . . 24 LYS N . 16306 1 243 . 1 1 24 24 VAL H H 1 7.95 0.01 . 1 . . . . 25 VAL H . 16306 1 244 . 1 1 24 24 VAL HA H 1 3.12 0.01 . 1 . . . . 25 VAL HA . 16306 1 245 . 1 1 24 24 VAL HB H 1 1.83 0.01 . 1 . . . . 25 VAL HB . 16306 1 246 . 1 1 24 24 VAL HG11 H 1 0.26 0.01 . 1 . . . . 25 VAL HG1 . 16306 1 247 . 1 1 24 24 VAL HG12 H 1 0.26 0.01 . 1 . . . . 25 VAL HG1 . 16306 1 248 . 1 1 24 24 VAL HG13 H 1 0.26 0.01 . 1 . . . . 25 VAL HG1 . 16306 1 249 . 1 1 24 24 VAL HG21 H 1 0.36 0.01 . 1 . . . . 25 VAL HG2 . 16306 1 250 . 1 1 24 24 VAL HG22 H 1 0.36 0.01 . 1 . . . . 25 VAL HG2 . 16306 1 251 . 1 1 24 24 VAL HG23 H 1 0.36 0.01 . 1 . . . . 25 VAL HG2 . 16306 1 252 . 1 1 24 24 VAL C C 13 177.1 0.3 . 1 . . . . 25 VAL C . 16306 1 253 . 1 1 24 24 VAL CA C 13 67.0 0.3 . 1 . . . . 25 VAL CA . 16306 1 254 . 1 1 24 24 VAL CB C 13 31.0 0.3 . 1 . . . . 25 VAL CB . 16306 1 255 . 1 1 24 24 VAL CG1 C 13 21.9 0.5 . 1 . . . . 25 VAL CG1 . 16306 1 256 . 1 1 24 24 VAL CG2 C 13 25.0 0.5 . 1 . . . . 25 VAL CG2 . 16306 1 257 . 1 1 24 24 VAL N N 15 119.0 0.1 . 1 . . . . 25 VAL N . 16306 1 258 . 1 1 25 25 LEU H H 1 7.44 0.01 . 1 . . . . 26 LEU H . 16306 1 259 . 1 1 25 25 LEU HA H 1 3.93 0.01 . 1 . . . . 26 LEU HA . 16306 1 260 . 1 1 25 25 LEU HB2 H 1 1.46 0.02 . 2 . . . . 26 LEU HB2 . 16306 1 261 . 1 1 25 25 LEU HB3 H 1 1.46 0.02 . 2 . . . . 26 LEU HB3 . 16306 1 262 . 1 1 25 25 LEU HD11 H 1 0.88 0.02 . 2 . . . . 26 LEU HD1 . 16306 1 263 . 1 1 25 25 LEU HD12 H 1 0.88 0.02 . 2 . . . . 26 LEU HD1 . 16306 1 264 . 1 1 25 25 LEU HD13 H 1 0.88 0.02 . 2 . . . . 26 LEU HD1 . 16306 1 265 . 1 1 25 25 LEU HD21 H 1 0.94 0.02 . 2 . . . . 26 LEU HD2 . 16306 1 266 . 1 1 25 25 LEU HD22 H 1 0.94 0.02 . 2 . . . . 26 LEU HD2 . 16306 1 267 . 1 1 25 25 LEU HD23 H 1 0.94 0.02 . 2 . . . . 26 LEU HD2 . 16306 1 268 . 1 1 25 25 LEU C C 13 178.4 0.3 . 1 . . . . 26 LEU C . 16306 1 269 . 1 1 25 25 LEU CA C 13 56.9 0.3 . 1 . . . . 26 LEU CA . 16306 1 270 . 1 1 25 25 LEU CB C 13 41.9 0.3 . 1 . . . . 26 LEU CB . 16306 1 271 . 1 1 25 25 LEU CD1 C 13 22.6 0.3 . 2 . . . . 26 LEU CD1 . 16306 1 272 . 1 1 25 25 LEU CD2 C 13 22.5 0.3 . 2 . . . . 26 LEU CD2 . 16306 1 273 . 1 1 25 25 LEU N N 15 116.7 0.1 . 1 . . . . 26 LEU N . 16306 1 274 . 1 1 26 26 ALA H H 1 7.13 0.01 . 1 . . . . 27 ALA H . 16306 1 275 . 1 1 26 26 ALA HA H 1 4.32 0.01 . 1 . . . . 27 ALA HA . 16306 1 276 . 1 1 26 26 ALA HB1 H 1 1.39 0.01 . 1 . . . . 27 ALA HB . 16306 1 277 . 1 1 26 26 ALA HB2 H 1 1.39 0.01 . 1 . . . . 27 ALA HB . 16306 1 278 . 1 1 26 26 ALA HB3 H 1 1.39 0.01 . 1 . . . . 27 ALA HB . 16306 1 279 . 1 1 26 26 ALA C C 13 176.7 0.3 . 1 . . . . 27 ALA C . 16306 1 280 . 1 1 26 26 ALA CA C 13 51.8 0.3 . 1 . . . . 27 ALA CA . 16306 1 281 . 1 1 26 26 ALA CB C 13 19.2 0.3 . 1 . . . . 27 ALA CB . 16306 1 282 . 1 1 26 26 ALA N N 15 118.8 0.1 . 1 . . . . 27 ALA N . 16306 1 283 . 1 1 27 27 ASP H H 1 7.26 0.01 . 1 . . . . 28 ASP H . 16306 1 284 . 1 1 27 27 ASP HA H 1 4.54 0.01 . 1 . . . . 28 ASP HA . 16306 1 285 . 1 1 27 27 ASP HB2 H 1 2.63 0.01 . 1 . . . . 28 ASP HB2 . 16306 1 286 . 1 1 27 27 ASP HB3 H 1 3.02 0.01 . 1 . . . . 28 ASP HB3 . 16306 1 287 . 1 1 27 27 ASP C C 13 176.4 0.3 . 1 . . . . 28 ASP C . 16306 1 288 . 1 1 27 27 ASP CA C 13 53.2 0.3 . 1 . . . . 28 ASP CA . 16306 1 289 . 1 1 27 27 ASP CB C 13 41.0 0.3 . 1 . . . . 28 ASP CB . 16306 1 290 . 1 1 27 27 ASP N N 15 119.5 0.1 . 1 . . . . 28 ASP N . 16306 1 291 . 1 1 28 28 GLU H H 1 8.99 0.01 . 1 . . . . 29 GLU H . 16306 1 292 . 1 1 28 28 GLU HA H 1 4.07 0.01 . 1 . . . . 29 GLU HA . 16306 1 293 . 1 1 28 28 GLU HB2 H 1 2.1 0.01 . 2 . . . . 29 GLU HB2 . 16306 1 294 . 1 1 28 28 GLU HB3 H 1 2 0.01 . 2 . . . . 29 GLU HB3 . 16306 1 295 . 1 1 28 28 GLU C C 13 177.5 0.3 . 1 . . . . 29 GLU C . 16306 1 296 . 1 1 28 28 GLU CA C 13 57.9 0.3 . 1 . . . . 29 GLU CA . 16306 1 297 . 1 1 28 28 GLU CB C 13 29.3 0.3 . 1 . . . . 29 GLU CB . 16306 1 298 . 1 1 28 28 GLU N N 15 128.3 0.1 . 1 . . . . 29 GLU N . 16306 1 299 . 1 1 29 29 ARG H H 1 8.64 0.01 . 1 . . . . 30 ARG H . 16306 1 300 . 1 1 29 29 ARG HA H 1 4.06 0.01 . 1 . . . . 30 ARG HA . 16306 1 301 . 1 1 29 29 ARG HB2 H 1 1.73 0.01 . 1 . . . . 30 ARG HB2 . 16306 1 302 . 1 1 29 29 ARG HB3 H 1 1.46 0.01 . 1 . . . . 30 ARG HB3 . 16306 1 303 . 1 1 29 29 ARG HE H 1 8.24 0.02 . 1 . . . . 30 ARG HE . 16306 1 304 . 1 1 29 29 ARG C C 13 178.2 0.3 . 1 . . . . 30 ARG C . 16306 1 305 . 1 1 29 29 ARG CA C 13 58.6 0.3 . 1 . . . . 30 ARG CA . 16306 1 306 . 1 1 29 29 ARG CB C 13 31.3 0.3 . 1 . . . . 30 ARG CB . 16306 1 307 . 1 1 29 29 ARG N N 15 117.3 0.1 . 1 . . . . 30 ARG N . 16306 1 308 . 1 1 29 29 ARG NE N 15 82.6 0.1 . 1 . . . . 30 ARG NE . 16306 1 309 . 1 1 30 30 VAL H H 1 7.05 0.01 . 1 . . . . 31 VAL H . 16306 1 310 . 1 1 30 30 VAL HA H 1 4.52 0.01 . 1 . . . . 31 VAL HA . 16306 1 311 . 1 1 30 30 VAL HB H 1 1.71 0.01 . 1 . . . . 31 VAL HB . 16306 1 312 . 1 1 30 30 VAL HG11 H 1 0.52 0.01 . 1 . . . . 31 VAL HG1 . 16306 1 313 . 1 1 30 30 VAL HG12 H 1 0.52 0.01 . 1 . . . . 31 VAL HG1 . 16306 1 314 . 1 1 30 30 VAL HG13 H 1 0.52 0.01 . 1 . . . . 31 VAL HG1 . 16306 1 315 . 1 1 30 30 VAL HG21 H 1 0.51 0.01 . 1 . . . . 31 VAL HG2 . 16306 1 316 . 1 1 30 30 VAL HG22 H 1 0.51 0.01 . 1 . . . . 31 VAL HG2 . 16306 1 317 . 1 1 30 30 VAL HG23 H 1 0.51 0.01 . 1 . . . . 31 VAL HG2 . 16306 1 318 . 1 1 30 30 VAL C C 13 175.4 0.3 . 1 . . . . 31 VAL C . 16306 1 319 . 1 1 30 30 VAL CA C 13 59.8 0.3 . 1 . . . . 31 VAL CA . 16306 1 320 . 1 1 30 30 VAL CB C 13 35.6 0.3 . 1 . . . . 31 VAL CB . 16306 1 321 . 1 1 30 30 VAL CG1 C 13 23.0 0.5 . 1 . . . . 31 VAL CG1 . 16306 1 322 . 1 1 30 30 VAL CG2 C 13 19.6 0.5 . 1 . . . . 31 VAL CG2 . 16306 1 323 . 1 1 30 30 VAL N N 15 104.2 0.1 . 1 . . . . 31 VAL N . 16306 1 324 . 1 1 31 31 ASN H H 1 8.75 0.01 . 1 . . . . 32 ASN H . 16306 1 325 . 1 1 31 31 ASN HA H 1 3.97 0.01 . 1 . . . . 32 ASN HA . 16306 1 326 . 1 1 31 31 ASN HB2 H 1 3.26 0.01 . 2 . . . . 32 ASN HB2 . 16306 1 327 . 1 1 31 31 ASN HB3 H 1 2.89 0.01 . 2 . . . . 32 ASN HB3 . 16306 1 328 . 1 1 31 31 ASN HD21 H 1 7.1 0.01 . 2 . . . . 32 ASN HD21 . 16306 1 329 . 1 1 31 31 ASN HD22 H 1 6.64 0.01 . 2 . . . . 32 ASN HD22 . 16306 1 330 . 1 1 31 31 ASN C C 13 178.9 0.3 . 1 . . . . 32 ASN C . 16306 1 331 . 1 1 31 31 ASN CA C 13 56.8 0.3 . 1 . . . . 32 ASN CA . 16306 1 332 . 1 1 31 31 ASN CB C 13 36.1 0.3 . 1 . . . . 32 ASN CB . 16306 1 333 . 1 1 31 31 ASN N N 15 122.8 0.1 . 1 . . . . 32 ASN N . 16306 1 334 . 1 1 31 31 ASN ND2 N 15 107.3 0.1 . 1 . . . . 32 ASN ND2 . 16306 1 335 . 1 1 32 32 ARG H H 1 8.01 0.01 . 1 . . . . 33 ARG H . 16306 1 336 . 1 1 32 32 ARG HA H 1 3.91 0.01 . 1 . . . . 33 ARG HA . 16306 1 337 . 1 1 32 32 ARG HB2 H 1 1.38 0.03 . 2 . . . . 33 ARG HB2 . 16306 1 338 . 1 1 32 32 ARG HB3 H 1 1.38 0.03 . 2 . . . . 33 ARG HB3 . 16306 1 339 . 1 1 32 32 ARG HD2 H 1 2.66 0.01 . 2 . . . . 33 ARG HD2 . 16306 1 340 . 1 1 32 32 ARG HD3 H 1 2.56 0.01 . 2 . . . . 33 ARG HD3 . 16306 1 341 . 1 1 32 32 ARG HG2 H 1 0.58 0.01 . 2 . . . . 33 ARG HG2 . 16306 1 342 . 1 1 32 32 ARG HG3 H 1 0.02 0.01 . 2 . . . . 33 ARG HG3 . 16306 1 343 . 1 1 32 32 ARG C C 13 177.2 0.3 . 1 . . . . 33 ARG C . 16306 1 344 . 1 1 32 32 ARG CA C 13 57.6 0.3 . 1 . . . . 33 ARG CA . 16306 1 345 . 1 1 32 32 ARG CB C 13 28.3 0.3 . 1 . . . . 33 ARG CB . 16306 1 346 . 1 1 32 32 ARG CD C 13 43.1 0.5 . 1 . . . . 33 ARG CD . 16306 1 347 . 1 1 32 32 ARG CG C 13 25.5 0.5 . 1 . . . . 33 ARG CG . 16306 1 348 . 1 1 32 32 ARG N N 15 120.3 0.1 . 1 . . . . 33 ARG N . 16306 1 349 . 1 1 33 33 PHE H H 1 6.96 0.01 . 1 . . . . 34 PHE H . 16306 1 350 . 1 1 33 33 PHE HA H 1 3.49 0.01 . 1 . . . . 34 PHE HA . 16306 1 351 . 1 1 33 33 PHE HB2 H 1 1.31 0.01 . 1 . . . . 34 PHE HB2 . 16306 1 352 . 1 1 33 33 PHE HB3 H 1 1.35 0.01 . 1 . . . . 34 PHE HB3 . 16306 1 353 . 1 1 33 33 PHE HD1 H 1 6.46 0.01 . 3 . . . . 34 PHE HD1 . 16306 1 354 . 1 1 33 33 PHE HD2 H 1 6.46 0.01 . 3 . . . . 34 PHE HD2 . 16306 1 355 . 1 1 33 33 PHE HE1 H 1 6.35 0.01 . 3 . . . . 34 PHE HE1 . 16306 1 356 . 1 1 33 33 PHE HE2 H 1 6.35 0.01 . 3 . . . . 34 PHE HE2 . 16306 1 357 . 1 1 33 33 PHE HZ H 1 5.81 0.01 . 1 . . . . 34 PHE HZ . 16306 1 358 . 1 1 33 33 PHE C C 13 174.3 0.3 . 1 . . . . 34 PHE C . 16306 1 359 . 1 1 33 33 PHE CA C 13 59.7 0.3 . 1 . . . . 34 PHE CA . 16306 1 360 . 1 1 33 33 PHE CB C 13 37.5 0.3 . 1 . . . . 34 PHE CB . 16306 1 361 . 1 1 33 33 PHE CD1 C 13 130.1 0.3 . 3 . . . . 34 PHE CD1 . 16306 1 362 . 1 1 33 33 PHE CD2 C 13 130.1 0.3 . 3 . . . . 34 PHE CD2 . 16306 1 363 . 1 1 33 33 PHE CE1 C 13 131.3 0.3 . 3 . . . . 34 PHE CE1 . 16306 1 364 . 1 1 33 33 PHE CE2 C 13 131.3 0.3 . 3 . . . . 34 PHE CE2 . 16306 1 365 . 1 1 33 33 PHE CZ C 13 129.5 0.3 . 1 . . . . 34 PHE CZ . 16306 1 366 . 1 1 33 33 PHE N N 15 116.5 0.1 . 1 . . . . 34 PHE N . 16306 1 367 . 1 1 34 34 PHE H H 1 7.38 0.01 . 1 . . . . 35 PHE H . 16306 1 368 . 1 1 34 34 PHE HA H 1 4.65 0.01 . 1 . . . . 35 PHE HA . 16306 1 369 . 1 1 34 34 PHE HB2 H 1 2.56 0.01 . 1 . . . . 35 PHE HB2 . 16306 1 370 . 1 1 34 34 PHE HB3 H 1 3.71 0.01 . 1 . . . . 35 PHE HB3 . 16306 1 371 . 1 1 34 34 PHE HD1 H 1 7.64 0.01 . 3 . . . . 35 PHE HD1 . 16306 1 372 . 1 1 34 34 PHE HD2 H 1 7.64 0.01 . 3 . . . . 35 PHE HD2 . 16306 1 373 . 1 1 34 34 PHE HE1 H 1 8.06 0.01 . 3 . . . . 35 PHE HE1 . 16306 1 374 . 1 1 34 34 PHE HE2 H 1 8.06 0.01 . 3 . . . . 35 PHE HE2 . 16306 1 375 . 1 1 34 34 PHE HZ H 1 5.66 0.01 . 1 . . . . 35 PHE HZ . 16306 1 376 . 1 1 34 34 PHE C C 13 176.3 0.3 . 1 . . . . 35 PHE C . 16306 1 377 . 1 1 34 34 PHE CA C 13 58.5 0.3 . 1 . . . . 35 PHE CA . 16306 1 378 . 1 1 34 34 PHE CB C 13 41.7 0.3 . 1 . . . . 35 PHE CB . 16306 1 379 . 1 1 34 34 PHE CD1 C 13 133.7 0.4 . 3 . . . . 35 PHE CD1 . 16306 1 380 . 1 1 34 34 PHE CD2 C 13 133.7 0.4 . 3 . . . . 35 PHE CD2 . 16306 1 381 . 1 1 34 34 PHE CE1 C 13 131.5 0.4 . 3 . . . . 35 PHE CE1 . 16306 1 382 . 1 1 34 34 PHE CE2 C 13 131.5 0.4 . 3 . . . . 35 PHE CE2 . 16306 1 383 . 1 1 34 34 PHE CZ C 13 129.7 0.4 . 1 . . . . 35 PHE CZ . 16306 1 384 . 1 1 34 34 PHE N N 15 113.3 0.1 . 1 . . . . 35 PHE N . 16306 1 385 . 1 1 35 35 VAL H H 1 7.32 0.01 . 1 . . . . 36 VAL H . 16306 1 386 . 1 1 35 35 VAL HA H 1 3.95 0.01 . 1 . . . . 36 VAL HA . 16306 1 387 . 1 1 35 35 VAL HB H 1 2.04 0.01 . 1 . . . . 36 VAL HB . 16306 1 388 . 1 1 35 35 VAL HG11 H 1 0.85 0.01 . 2 . . . . 36 VAL HG1 . 16306 1 389 . 1 1 35 35 VAL HG12 H 1 0.85 0.01 . 2 . . . . 36 VAL HG1 . 16306 1 390 . 1 1 35 35 VAL HG13 H 1 0.85 0.01 . 2 . . . . 36 VAL HG1 . 16306 1 391 . 1 1 35 35 VAL HG21 H 1 0.9 0.01 . 2 . . . . 36 VAL HG2 . 16306 1 392 . 1 1 35 35 VAL HG22 H 1 0.9 0.01 . 2 . . . . 36 VAL HG2 . 16306 1 393 . 1 1 35 35 VAL HG23 H 1 0.9 0.01 . 2 . . . . 36 VAL HG2 . 16306 1 394 . 1 1 35 35 VAL C C 13 175.7 0.3 . 1 . . . . 36 VAL C . 16306 1 395 . 1 1 35 35 VAL CA C 13 64.8 0.3 . 1 . . . . 36 VAL CA . 16306 1 396 . 1 1 35 35 VAL CB C 13 31.8 0.3 . 1 . . . . 36 VAL CB . 16306 1 397 . 1 1 35 35 VAL CG1 C 13 19.6 0.5 . 2 . . . . 36 VAL CG1 . 16306 1 398 . 1 1 35 35 VAL CG2 C 13 20.5 0.5 . 2 . . . . 36 VAL CG2 . 16306 1 399 . 1 1 35 35 VAL N N 15 117.3 0.1 . 1 . . . . 36 VAL N . 16306 1 400 . 1 1 36 36 ASN H H 1 8.38 0.01 . 1 . . . . 37 ASN H . 16306 1 401 . 1 1 36 36 ASN HA H 1 4.94 0.01 . 1 . . . . 37 ASN HA . 16306 1 402 . 1 1 36 36 ASN HB2 H 1 2.59 0.01 . 1 . . . . 37 ASN HB2 . 16306 1 403 . 1 1 36 36 ASN HB3 H 1 2.94 0.01 . 1 . . . . 37 ASN HB3 . 16306 1 404 . 1 1 36 36 ASN HD21 H 1 7.52 0.01 . 1 . . . . 37 ASN HD21 . 16306 1 405 . 1 1 36 36 ASN HD22 H 1 6.79 0.01 . 1 . . . . 37 ASN HD22 . 16306 1 406 . 1 1 36 36 ASN C C 13 174.7 0.3 . 1 . . . . 37 ASN C . 16306 1 407 . 1 1 36 36 ASN CA C 13 53.2 0.3 . 1 . . . . 37 ASN CA . 16306 1 408 . 1 1 36 36 ASN CB C 13 38.5 0.3 . 1 . . . . 37 ASN CB . 16306 1 409 . 1 1 36 36 ASN N N 15 117.9 0.1 . 1 . . . . 37 ASN N . 16306 1 410 . 1 1 36 36 ASN ND2 N 15 114.1 0.1 . 1 . . . . 37 ASN ND2 . 16306 1 411 . 1 1 37 37 THR H H 1 7.89 0.01 . 1 . . . . 38 THR H . 16306 1 412 . 1 1 37 37 THR HA H 1 4.61 0.01 . 1 . . . . 38 THR HA . 16306 1 413 . 1 1 37 37 THR HB H 1 4.6 0.01 . 1 . . . . 38 THR HB . 16306 1 414 . 1 1 37 37 THR HG21 H 1 1.83 0.01 . 1 . . . . 38 THR HG2 . 16306 1 415 . 1 1 37 37 THR HG22 H 1 1.83 0.01 . 1 . . . . 38 THR HG2 . 16306 1 416 . 1 1 37 37 THR HG23 H 1 1.83 0.01 . 1 . . . . 38 THR HG2 . 16306 1 417 . 1 1 37 37 THR C C 13 174.4 0.3 . 1 . . . . 38 THR C . 16306 1 418 . 1 1 37 37 THR CA C 13 61.9 0.3 . 1 . . . . 38 THR CA . 16306 1 419 . 1 1 37 37 THR CB C 13 71.0 0.3 . 1 . . . . 38 THR CB . 16306 1 420 . 1 1 37 37 THR CG2 C 13 22.8 0.5 . 1 . . . . 38 THR CG2 . 16306 1 421 . 1 1 37 37 THR N N 15 116.7 0.1 . 1 . . . . 38 THR N . 16306 1 422 . 1 1 38 38 ASP H H 1 9 0.01 . 1 . . . . 39 ASP H . 16306 1 423 . 1 1 38 38 ASP HA H 1 4.7 0.01 . 1 . . . . 39 ASP HA . 16306 1 424 . 1 1 38 38 ASP HB2 H 1 3.06 0.01 . 1 . . . . 39 ASP HB2 . 16306 1 425 . 1 1 38 38 ASP HB3 H 1 2.88 0.01 . 1 . . . . 39 ASP HB3 . 16306 1 426 . 1 1 38 38 ASP C C 13 176.9 0.3 . 1 . . . . 39 ASP C . 16306 1 427 . 1 1 38 38 ASP CA C 13 54.9 0.3 . 1 . . . . 39 ASP CA . 16306 1 428 . 1 1 38 38 ASP CB C 13 42.4 0.3 . 1 . . . . 39 ASP CB . 16306 1 429 . 1 1 38 38 ASP N N 15 126.4 0.1 . 1 . . . . 39 ASP N . 16306 1 430 . 1 1 39 39 MET H H 1 9.04 0.01 . 1 . . . . 40 MET H . 16306 1 431 . 1 1 39 39 MET HA H 1 4.41 0.01 . 1 . . . . 40 MET HA . 16306 1 432 . 1 1 39 39 MET HB2 H 1 2.32 0.01 . 1 . . . . 40 MET HB2 . 16306 1 433 . 1 1 39 39 MET HB3 H 1 2.47 0.01 . 1 . . . . 40 MET HB3 . 16306 1 434 . 1 1 39 39 MET HE1 H 1 2.27 0.01 . 1 . . . . 40 MET HE . 16306 1 435 . 1 1 39 39 MET HE2 H 1 2.27 0.01 . 1 . . . . 40 MET HE . 16306 1 436 . 1 1 39 39 MET HE3 H 1 2.27 0.01 . 1 . . . . 40 MET HE . 16306 1 437 . 1 1 39 39 MET HG2 H 1 2.83 0.01 . 2 . . . . 40 MET HG2 . 16306 1 438 . 1 1 39 39 MET HG3 H 1 2.66 0.01 . 2 . . . . 40 MET HG3 . 16306 1 439 . 1 1 39 39 MET C C 13 178.1 0.3 . 1 . . . . 40 MET C . 16306 1 440 . 1 1 39 39 MET CA C 13 60.3 0.3 . 1 . . . . 40 MET CA . 16306 1 441 . 1 1 39 39 MET CB C 13 32.7 0.3 . 1 . . . . 40 MET CB . 16306 1 442 . 1 1 39 39 MET CE C 13 16.8 0.5 . 1 . . . . 40 MET CE . 16306 1 443 . 1 1 39 39 MET CG C 13 31.6 0.5 . 1 . . . . 40 MET CG . 16306 1 444 . 1 1 39 39 MET N N 15 123.3 0.1 . 1 . . . . 40 MET N . 16306 1 445 . 1 1 40 40 ALA H H 1 8.76 0.01 . 1 . . . . 41 ALA H . 16306 1 446 . 1 1 40 40 ALA HA H 1 4.4 0.01 . 1 . . . . 41 ALA HA . 16306 1 447 . 1 1 40 40 ALA HB1 H 1 1.71 0.01 . 1 . . . . 41 ALA HB . 16306 1 448 . 1 1 40 40 ALA HB2 H 1 1.71 0.01 . 1 . . . . 41 ALA HB . 16306 1 449 . 1 1 40 40 ALA HB3 H 1 1.71 0.01 . 1 . . . . 41 ALA HB . 16306 1 450 . 1 1 40 40 ALA C C 13 181.8 0.3 . 1 . . . . 41 ALA C . 16306 1 451 . 1 1 40 40 ALA CA C 13 55.8 0.3 . 1 . . . . 41 ALA CA . 16306 1 452 . 1 1 40 40 ALA CB C 13 18.2 0.3 . 1 . . . . 41 ALA CB . 16306 1 453 . 1 1 40 40 ALA N N 15 121.1 0.1 . 1 . . . . 41 ALA N . 16306 1 454 . 1 1 41 41 LYS H H 1 8.36 0.01 . 1 . . . . 42 LYS H . 16306 1 455 . 1 1 41 41 LYS HA H 1 4.91 0.01 . 1 . . . . 42 LYS HA . 16306 1 456 . 1 1 41 41 LYS HB2 H 1 2.43 0.01 . 2 . . . . 42 LYS HB2 . 16306 1 457 . 1 1 41 41 LYS HB3 H 1 2.54 0.01 . 2 . . . . 42 LYS HB3 . 16306 1 458 . 1 1 41 41 LYS HG2 H 1 2.08 0.01 . 2 . . . . 42 LYS HG2 . 16306 1 459 . 1 1 41 41 LYS HG3 H 1 1.96 0.01 . 2 . . . . 42 LYS HG3 . 16306 1 460 . 1 1 41 41 LYS C C 13 181.0 0.3 . 1 . . . . 42 LYS C . 16306 1 461 . 1 1 41 41 LYS CA C 13 59.6 0.3 . 1 . . . . 42 LYS CA . 16306 1 462 . 1 1 41 41 LYS CB C 13 33.0 0.3 . 1 . . . . 42 LYS CB . 16306 1 463 . 1 1 41 41 LYS CG C 13 26.2 0.5 . 1 . . . . 42 LYS CG . 16306 1 464 . 1 1 41 41 LYS N N 15 120.9 0.1 . 1 . . . . 42 LYS N . 16306 1 465 . 1 1 42 42 GLN H H 1 9.27 0.01 . 1 . . . . 43 GLN H . 16306 1 466 . 1 1 42 42 GLN HA H 1 5.83 0.01 . 1 . . . . 43 GLN HA . 16306 1 467 . 1 1 42 42 GLN HB2 H 1 3.17 0.01 . 2 . . . . 43 GLN HB2 . 16306 1 468 . 1 1 42 42 GLN HB3 H 1 3.17 0.01 . 2 . . . . 43 GLN HB3 . 16306 1 469 . 1 1 42 42 GLN HE21 H 1 7.6 0.01 . 1 . . . . 43 GLN HE21 . 16306 1 470 . 1 1 42 42 GLN HE22 H 1 6.67 0.01 . 1 . . . . 43 GLN HE22 . 16306 1 471 . 1 1 42 42 GLN HG2 H 1 2.94 0.01 . 1 . . . . 43 GLN HG2 . 16306 1 472 . 1 1 42 42 GLN HG3 H 1 3.28 0.01 . 1 . . . . 43 GLN HG3 . 16306 1 473 . 1 1 42 42 GLN C C 13 179.9 0.3 . 1 . . . . 43 GLN C . 16306 1 474 . 1 1 42 42 GLN CA C 13 61.8 0.3 . 1 . . . . 43 GLN CA . 16306 1 475 . 1 1 42 42 GLN CB C 13 30.5 0.3 . 1 . . . . 43 GLN CB . 16306 1 476 . 1 1 42 42 GLN CG C 13 36.6 0.5 . 1 . . . . 43 GLN CG . 16306 1 477 . 1 1 42 42 GLN N N 15 122.7 0.1 . 1 . . . . 43 GLN N . 16306 1 478 . 1 1 42 42 GLN NE2 N 15 111.3 0.1 . 1 . . . . 43 GLN NE2 . 16306 1 479 . 1 1 43 43 LYS H H 1 9.05 0.01 . 1 . . . . 44 LYS H . 16306 1 480 . 1 1 43 43 LYS HA H 1 4.55 0.01 . 1 . . . . 44 LYS HA . 16306 1 481 . 1 1 43 43 LYS HB2 H 1 2.1 0.01 . 2 . . . . 44 LYS HB2 . 16306 1 482 . 1 1 43 43 LYS HB3 H 1 2.18 0.01 . 2 . . . . 44 LYS HB3 . 16306 1 483 . 1 1 43 43 LYS HD2 H 1 1.66 0.01 . 2 . . . . 44 LYS HD2 . 16306 1 484 . 1 1 43 43 LYS HD3 H 1 1.66 0.01 . 2 . . . . 44 LYS HD3 . 16306 1 485 . 1 1 43 43 LYS HE2 H 1 2.51 0.01 . 2 . . . . 44 LYS HE2 . 16306 1 486 . 1 1 43 43 LYS HE3 H 1 2.51 0.01 . 2 . . . . 44 LYS HE3 . 16306 1 487 . 1 1 43 43 LYS HG2 H 1 1.5 0.01 . 2 . . . . 44 LYS HG2 . 16306 1 488 . 1 1 43 43 LYS HG3 H 1 1.17 0.01 . 2 . . . . 44 LYS HG3 . 16306 1 489 . 1 1 43 43 LYS C C 13 179.6 0.3 . 1 . . . . 44 LYS C . 16306 1 490 . 1 1 43 43 LYS CA C 13 61.8 0.3 . 1 . . . . 44 LYS CA . 16306 1 491 . 1 1 43 43 LYS CB C 13 32.4 0.3 . 1 . . . . 44 LYS CB . 16306 1 492 . 1 1 43 43 LYS CD C 13 29.7 0.3 . 1 . . . . 44 LYS CD . 16306 1 493 . 1 1 43 43 LYS CE C 13 41.5 0.3 . 1 . . . . 44 LYS CE . 16306 1 494 . 1 1 43 43 LYS CG C 13 27.4 0.3 . 1 . . . . 44 LYS CG . 16306 1 495 . 1 1 43 43 LYS N N 15 119.8 0.1 . 1 . . . . 44 LYS N . 16306 1 496 . 1 1 44 44 GLN H H 1 9.09 0.01 . 1 . . . . 45 GLN H . 16306 1 497 . 1 1 44 44 GLN HA H 1 4.82 0.01 . 1 . . . . 45 GLN HA . 16306 1 498 . 1 1 44 44 GLN HB2 H 1 2.96 0.01 . 2 . . . . 45 GLN HB2 . 16306 1 499 . 1 1 44 44 GLN HB3 H 1 3.15 0.01 . 2 . . . . 45 GLN HB3 . 16306 1 500 . 1 1 44 44 GLN HE21 H 1 8.31 0.01 . 2 . . . . 45 GLN HE21 . 16306 1 501 . 1 1 44 44 GLN HE22 H 1 7.14 0.01 . 2 . . . . 45 GLN HE22 . 16306 1 502 . 1 1 44 44 GLN HG2 H 1 3.15 0.01 . 2 . . . . 45 GLN HG2 . 16306 1 503 . 1 1 44 44 GLN HG3 H 1 2.96 0.01 . 2 . . . . 45 GLN HG3 . 16306 1 504 . 1 1 44 44 GLN C C 13 179.7 0.3 . 1 . . . . 45 GLN C . 16306 1 505 . 1 1 44 44 GLN CA C 13 59.5 0.3 . 1 . . . . 45 GLN CA . 16306 1 506 . 1 1 44 44 GLN CB C 13 28.9 0.3 . 1 . . . . 45 GLN CB . 16306 1 507 . 1 1 44 44 GLN CG C 13 33.9 0.5 . 1 . . . . 45 GLN CG . 16306 1 508 . 1 1 44 44 GLN N N 15 119.8 0.1 . 1 . . . . 45 GLN N . 16306 1 509 . 1 1 44 44 GLN NE2 N 15 116.8 0.1 . 1 . . . . 45 GLN NE2 . 16306 1 510 . 1 1 45 45 HIS H H 1 11.04 0.01 . 1 . . . . 46 HIS H . 16306 1 511 . 1 1 45 45 HIS HA H 1 9.41 0.01 . 1 . . . . 46 HIS HA . 16306 1 512 . 1 1 45 45 HIS HB2 H 1 11.84 0.01 . 2 . . . . 46 HIS HB2 . 16306 1 513 . 1 1 45 45 HIS HB3 H 1 9.2 0.01 . 2 . . . . 46 HIS HB3 . 16306 1 514 . 1 1 45 45 HIS HD1 H 1 13.04 0.01 . 1 . . . . 46 HIS HD1 . 16306 1 515 . 1 1 45 45 HIS C C 13 181.4 0.3 . 1 . . . . 46 HIS C . 16306 1 516 . 1 1 45 45 HIS CA C 13 82.5 0.3 . 1 . . . . 46 HIS CA . 16306 1 517 . 1 1 45 45 HIS CB C 13 23.6 0.3 . 1 . . . . 46 HIS CB . 16306 1 518 . 1 1 45 45 HIS N N 15 122.2 0.1 . 1 . . . . 46 HIS N . 16306 1 519 . 1 1 45 45 HIS ND1 N 15 142.5 0.1 . 1 . . . . 46 HIS ND1 . 16306 1 520 . 1 1 46 46 GLN H H 1 10.66 0.01 . 1 . . . . 47 GLN H . 16306 1 521 . 1 1 46 46 GLN HA H 1 6.96 0.01 . 1 . . . . 47 GLN HA . 16306 1 522 . 1 1 46 46 GLN HB2 H 1 3.35 0.01 . 1 . . . . 47 GLN HB2 . 16306 1 523 . 1 1 46 46 GLN HB3 H 1 2.85 0.01 . 1 . . . . 47 GLN HB3 . 16306 1 524 . 1 1 46 46 GLN HE21 H 1 8.45 0.01 . 2 . . . . 47 GLN HE21 . 16306 1 525 . 1 1 46 46 GLN HE22 H 1 5.7 0.01 . 2 . . . . 47 GLN HE22 . 16306 1 526 . 1 1 46 46 GLN HG2 H 1 2.7 0.01 . 2 . . . . 47 GLN HG2 . 16306 1 527 . 1 1 46 46 GLN HG3 H 1 1.78 0.01 . 2 . . . . 47 GLN HG3 . 16306 1 528 . 1 1 46 46 GLN C C 13 179.9 0.3 . 1 . . . . 47 GLN C . 16306 1 529 . 1 1 46 46 GLN CA C 13 58.9 0.3 . 1 . . . . 47 GLN CA . 16306 1 530 . 1 1 46 46 GLN CB C 13 29.3 0.3 . 1 . . . . 47 GLN CB . 16306 1 531 . 1 1 46 46 GLN CG C 13 33.8 0.5 . 1 . . . . 47 GLN CG . 16306 1 532 . 1 1 46 46 GLN N N 15 124.6 0.1 . 1 . . . . 47 GLN N . 16306 1 533 . 1 1 46 46 GLN NE2 N 15 111.9 0.1 . 1 . . . . 47 GLN NE2 . 16306 1 534 . 1 1 47 47 LYS H H 1 9.82 0.01 . 1 . . . . 48 LYS H . 16306 1 535 . 1 1 47 47 LYS HA H 1 4.58 0.01 . 1 . . . . 48 LYS HA . 16306 1 536 . 1 1 47 47 LYS HB2 H 1 2.45 0.01 . 1 . . . . 48 LYS HB2 . 16306 1 537 . 1 1 47 47 LYS HB3 H 1 2.82 0.01 . 1 . . . . 48 LYS HB3 . 16306 1 538 . 1 1 47 47 LYS HD2 H 1 2 0.01 . 2 . . . . 48 LYS HD2 . 16306 1 539 . 1 1 47 47 LYS HD3 H 1 2 0.01 . 2 . . . . 48 LYS HD3 . 16306 1 540 . 1 1 47 47 LYS HG2 H 1 1.8 0.01 . 2 . . . . 48 LYS HG2 . 16306 1 541 . 1 1 47 47 LYS HG3 H 1 1.54 0.01 . 2 . . . . 48 LYS HG3 . 16306 1 542 . 1 1 47 47 LYS C C 13 180.2 0.3 . 1 . . . . 48 LYS C . 16306 1 543 . 1 1 47 47 LYS CA C 13 61.2 0.3 . 1 . . . . 48 LYS CA . 16306 1 544 . 1 1 47 47 LYS CB C 13 32.7 0.3 . 1 . . . . 48 LYS CB . 16306 1 545 . 1 1 47 47 LYS CD C 13 30.1 0.3 . 1 . . . . 48 LYS CD . 16306 1 546 . 1 1 47 47 LYS CG C 13 25.7 0.3 . 1 . . . . 48 LYS CG . 16306 1 547 . 1 1 47 47 LYS N N 15 123.7 0.1 . 1 . . . . 48 LYS N . 16306 1 548 . 1 1 48 48 ASP H H 1 10.5 0.01 . 1 . . . . 49 ASP H . 16306 1 549 . 1 1 48 48 ASP HA H 1 4.56 0.01 . 1 . . . . 49 ASP HA . 16306 1 550 . 1 1 48 48 ASP HB2 H 1 3.93 0.01 . 1 . . . . 49 ASP HB2 . 16306 1 551 . 1 1 48 48 ASP HB3 H 1 1.7 0.01 . 1 . . . . 49 ASP HB3 . 16306 1 552 . 1 1 48 48 ASP C C 13 177.6 0.3 . 1 . . . . 49 ASP C . 16306 1 553 . 1 1 48 48 ASP CA C 13 58.8 0.3 . 1 . . . . 49 ASP CA . 16306 1 554 . 1 1 48 48 ASP CB C 13 40.4 0.3 . 1 . . . . 49 ASP CB . 16306 1 555 . 1 1 48 48 ASP N N 15 126.7 0.1 . 1 . . . . 49 ASP N . 16306 1 556 . 1 1 49 49 PHE H H 1 10.57 0.01 . 1 . . . . 50 PHE H . 16306 1 557 . 1 1 49 49 PHE HA H 1 2.74 0.01 . 1 . . . . 50 PHE HA . 16306 1 558 . 1 1 49 49 PHE HB2 H 1 4.01 0.01 . 1 . . . . 50 PHE HB2 . 16306 1 559 . 1 1 49 49 PHE HB3 H 1 4.35 0.01 . 1 . . . . 50 PHE HB3 . 16306 1 560 . 1 1 49 49 PHE HD1 H 1 3.76 0.01 . 3 . . . . 50 PHE HD1 . 16306 1 561 . 1 1 49 49 PHE HD2 H 1 3.76 0.01 . 3 . . . . 50 PHE HD2 . 16306 1 562 . 1 1 49 49 PHE HE1 H 1 4.54 0.01 . 3 . . . . 50 PHE HE1 . 16306 1 563 . 1 1 49 49 PHE HE2 H 1 4.54 0.01 . 3 . . . . 50 PHE HE2 . 16306 1 564 . 1 1 49 49 PHE HZ H 1 5.55 0.01 . 1 . . . . 50 PHE HZ . 16306 1 565 . 1 1 49 49 PHE C C 13 177.1 0.3 . 1 . . . . 50 PHE C . 16306 1 566 . 1 1 49 49 PHE CA C 13 61.2 0.3 . 1 . . . . 50 PHE CA . 16306 1 567 . 1 1 49 49 PHE CB C 13 40.4 0.3 . 1 . . . . 50 PHE CB . 16306 1 568 . 1 1 49 49 PHE CE1 C 13 129.7 0.4 . 3 . . . . 50 PHE CE1 . 16306 1 569 . 1 1 49 49 PHE CE2 C 13 129.7 0.4 . 3 . . . . 50 PHE CE2 . 16306 1 570 . 1 1 49 49 PHE CZ C 13 130.2 0.4 . 1 . . . . 50 PHE CZ . 16306 1 571 . 1 1 49 49 PHE N N 15 122.5 0.1 . 1 . . . . 50 PHE N . 16306 1 572 . 1 1 50 50 MET H H 1 8.68 0.01 . 1 . . . . 51 MET H . 16306 1 573 . 1 1 50 50 MET HA H 1 3.86 0.01 . 1 . . . . 51 MET HA . 16306 1 574 . 1 1 50 50 MET HB2 H 1 2.36 0.01 . 2 . . . . 51 MET HB2 . 16306 1 575 . 1 1 50 50 MET HB3 H 1 2.54 0.01 . 2 . . . . 51 MET HB3 . 16306 1 576 . 1 1 50 50 MET HE1 H 1 1.98 0.01 . 1 . . . . 51 MET HE . 16306 1 577 . 1 1 50 50 MET HE2 H 1 1.98 0.01 . 1 . . . . 51 MET HE . 16306 1 578 . 1 1 50 50 MET HE3 H 1 1.98 0.01 . 1 . . . . 51 MET HE . 16306 1 579 . 1 1 50 50 MET HG2 H 1 2.71 0.01 . 2 . . . . 51 MET HG2 . 16306 1 580 . 1 1 50 50 MET HG3 H 1 2.38 0.01 . 2 . . . . 51 MET HG3 . 16306 1 581 . 1 1 50 50 MET C C 13 176.8 0.3 . 1 . . . . 51 MET C . 16306 1 582 . 1 1 50 50 MET CA C 13 59.8 0.3 . 1 . . . . 51 MET CA . 16306 1 583 . 1 1 50 50 MET CB C 13 33.7 0.3 . 1 . . . . 51 MET CB . 16306 1 584 . 1 1 50 50 MET CE C 13 16.9 0.3 . 1 . . . . 51 MET CE . 16306 1 585 . 1 1 50 50 MET CG C 13 32.7 0.3 . 1 . . . . 51 MET CG . 16306 1 586 . 1 1 50 50 MET N N 15 117.1 0.1 . 1 . . . . 51 MET N . 16306 1 587 . 1 1 51 51 THR H H 1 9.04 0.01 . 1 . . . . 52 THR H . 16306 1 588 . 1 1 51 51 THR HA H 1 3.76 0.01 . 1 . . . . 52 THR HA . 16306 1 589 . 1 1 51 51 THR HB H 1 4.63 0.01 . 1 . . . . 52 THR HB . 16306 1 590 . 1 1 51 51 THR HG21 H 1 1.34 0.01 . 1 . . . . 52 THR HG2 . 16306 1 591 . 1 1 51 51 THR HG22 H 1 1.34 0.01 . 1 . . . . 52 THR HG2 . 16306 1 592 . 1 1 51 51 THR HG23 H 1 1.34 0.01 . 1 . . . . 52 THR HG2 . 16306 1 593 . 1 1 51 51 THR C C 13 176.8 0.3 . 1 . . . . 52 THR C . 16306 1 594 . 1 1 51 51 THR CA C 13 67.5 0.3 . 1 . . . . 52 THR CA . 16306 1 595 . 1 1 51 51 THR CB C 13 68.6 0.3 . 1 . . . . 52 THR CB . 16306 1 596 . 1 1 51 51 THR CG2 C 13 21.1 0.5 . 1 . . . . 52 THR CG2 . 16306 1 597 . 1 1 51 51 THR N N 15 116.7 0.1 . 1 . . . . 52 THR N . 16306 1 598 . 1 1 52 52 TYR H H 1 8.02 0.01 . 1 . . . . 53 TYR H . 16306 1 599 . 1 1 52 52 TYR HA H 1 3.29 0.01 . 1 . . . . 53 TYR HA . 16306 1 600 . 1 1 52 52 TYR HB2 H 1 1.94 0.01 . 1 . . . . 53 TYR HB2 . 16306 1 601 . 1 1 52 52 TYR HB3 H 1 2.36 0.01 . 1 . . . . 53 TYR HB3 . 16306 1 602 . 1 1 52 52 TYR HD1 H 1 6.09 0.01 . 3 . . . . 53 TYR HD1 . 16306 1 603 . 1 1 52 52 TYR HD2 H 1 6.09 0.01 . 3 . . . . 53 TYR HD2 . 16306 1 604 . 1 1 52 52 TYR HE1 H 1 6.47 0.01 . 3 . . . . 53 TYR HE1 . 16306 1 605 . 1 1 52 52 TYR HE2 H 1 6.47 0.01 . 3 . . . . 53 TYR HE2 . 16306 1 606 . 1 1 52 52 TYR C C 13 176.3 0.3 . 1 . . . . 53 TYR C . 16306 1 607 . 1 1 52 52 TYR CA C 13 62.0 0.3 . 1 . . . . 53 TYR CA . 16306 1 608 . 1 1 52 52 TYR CB C 13 38.0 0.3 . 1 . . . . 53 TYR CB . 16306 1 609 . 1 1 52 52 TYR CD1 C 13 132.3 0.4 . 3 . . . . 53 TYR CD1 . 16306 1 610 . 1 1 52 52 TYR CD2 C 13 132.3 0.4 . 3 . . . . 53 TYR CD2 . 16306 1 611 . 1 1 52 52 TYR CE1 C 13 118.3 0.4 . 3 . . . . 53 TYR CE1 . 16306 1 612 . 1 1 52 52 TYR CE2 C 13 118.3 0.4 . 3 . . . . 53 TYR CE2 . 16306 1 613 . 1 1 52 52 TYR N N 15 123.4 0.1 . 1 . . . . 53 TYR N . 16306 1 614 . 1 1 53 53 ALA H H 1 7.73 0.01 . 1 . . . . 54 ALA H . 16306 1 615 . 1 1 53 53 ALA HA H 1 3.47 0.01 . 1 . . . . 54 ALA HA . 16306 1 616 . 1 1 53 53 ALA HB1 H 1 1.11 0.01 . 1 . . . . 54 ALA HB . 16306 1 617 . 1 1 53 53 ALA HB2 H 1 1.11 0.01 . 1 . . . . 54 ALA HB . 16306 1 618 . 1 1 53 53 ALA HB3 H 1 1.11 0.01 . 1 . . . . 54 ALA HB . 16306 1 619 . 1 1 53 53 ALA C C 13 175.1 0.3 . 1 . . . . 54 ALA C . 16306 1 620 . 1 1 53 53 ALA CA C 13 54.4 0.3 . 1 . . . . 54 ALA CA . 16306 1 621 . 1 1 53 53 ALA CB C 13 19.2 0.3 . 1 . . . . 54 ALA CB . 16306 1 622 . 1 1 53 53 ALA N N 15 119.2 0.1 . 1 . . . . 54 ALA N . 16306 1 623 . 1 1 54 54 PHE H H 1 7.5 0.01 . 1 . . . . 55 PHE H . 16306 1 624 . 1 1 54 54 PHE HA H 1 4.41 0.01 . 1 . . . . 55 PHE HA . 16306 1 625 . 1 1 54 54 PHE HB2 H 1 2.9 0.01 . 1 . . . . 55 PHE HB2 . 16306 1 626 . 1 1 54 54 PHE HB3 H 1 3.28 0.01 . 1 . . . . 55 PHE HB3 . 16306 1 627 . 1 1 54 54 PHE HD1 H 1 7.26 0.01 . 3 . . . . 55 PHE HD1 . 16306 1 628 . 1 1 54 54 PHE HD2 H 1 7.26 0.01 . 3 . . . . 55 PHE HD2 . 16306 1 629 . 1 1 54 54 PHE HE1 H 1 7 0.01 . 3 . . . . 55 PHE HE1 . 16306 1 630 . 1 1 54 54 PHE HE2 H 1 7 0.01 . 3 . . . . 55 PHE HE2 . 16306 1 631 . 1 1 54 54 PHE HZ H 1 6.95 0.01 . 1 . . . . 55 PHE HZ . 16306 1 632 . 1 1 54 54 PHE C C 13 176.3 0.3 . 1 . . . . 55 PHE C . 16306 1 633 . 1 1 54 54 PHE CA C 13 57.0 0.3 . 1 . . . . 55 PHE CA . 16306 1 634 . 1 1 54 54 PHE CB C 13 38.3 0.3 . 1 . . . . 55 PHE CB . 16306 1 635 . 1 1 54 54 PHE CD1 C 13 132.0 0.3 . 3 . . . . 55 PHE CD1 . 16306 1 636 . 1 1 54 54 PHE CD2 C 13 132.0 0.3 . 3 . . . . 55 PHE CD2 . 16306 1 637 . 1 1 54 54 PHE CE1 C 13 130.3 0.3 . 3 . . . . 55 PHE CE1 . 16306 1 638 . 1 1 54 54 PHE CE2 C 13 130.3 0.3 . 3 . . . . 55 PHE CE2 . 16306 1 639 . 1 1 54 54 PHE CZ C 13 128.6 0.3 . 1 . . . . 55 PHE CZ . 16306 1 640 . 1 1 54 54 PHE N N 15 110.4 0.1 . 1 . . . . 55 PHE N . 16306 1 641 . 1 1 55 55 GLY H H 1 7.98 0.01 . 1 . . . . 56 GLY H . 16306 1 642 . 1 1 55 55 GLY HA2 H 1 3.54 0.01 . 1 . . . . 56 GLY HA2 . 16306 1 643 . 1 1 55 55 GLY HA3 H 1 4.29 0.01 . 1 . . . . 56 GLY HA3 . 16306 1 644 . 1 1 55 55 GLY C C 13 175.5 0.3 . 1 . . . . 56 GLY C . 16306 1 645 . 1 1 55 55 GLY CA C 13 45.4 0.3 . 1 . . . . 56 GLY CA . 16306 1 646 . 1 1 55 55 GLY N N 15 106.6 0.1 . 1 . . . . 56 GLY N . 16306 1 647 . 1 1 56 56 GLY H H 1 8.35 0.01 . 1 . . . . 57 GLY H . 16306 1 648 . 1 1 56 56 GLY HA2 H 1 4.14 0.01 . 2 . . . . 57 GLY HA2 . 16306 1 649 . 1 1 56 56 GLY HA3 H 1 3.17 0.01 . 2 . . . . 57 GLY HA3 . 16306 1 650 . 1 1 56 56 GLY C C 13 175.4 0.3 . 1 . . . . 57 GLY C . 16306 1 651 . 1 1 56 56 GLY CA C 13 46.7 0.3 . 1 . . . . 57 GLY CA . 16306 1 652 . 1 1 56 56 GLY N N 15 112.8 0.1 . 1 . . . . 57 GLY N . 16306 1 653 . 1 1 57 57 THR H H 1 7.51 0.01 . 1 . . . . 58 THR H . 16306 1 654 . 1 1 57 57 THR HA H 1 3.72 0.01 . 1 . . . . 58 THR HA . 16306 1 655 . 1 1 57 57 THR HB H 1 3.96 0.01 . 1 . . . . 58 THR HB . 16306 1 656 . 1 1 57 57 THR HG21 H 1 0.41 0.01 . 1 . . . . 58 THR HG2 . 16306 1 657 . 1 1 57 57 THR HG22 H 1 0.41 0.01 . 1 . . . . 58 THR HG2 . 16306 1 658 . 1 1 57 57 THR HG23 H 1 0.41 0.01 . 1 . . . . 58 THR HG2 . 16306 1 659 . 1 1 57 57 THR C C 13 176.1 0.3 . 1 . . . . 58 THR C . 16306 1 660 . 1 1 57 57 THR CA C 13 62.9 0.3 . 1 . . . . 58 THR CA . 16306 1 661 . 1 1 57 57 THR CB C 13 68.5 0.5 . 1 . . . . 58 THR CB . 16306 1 662 . 1 1 57 57 THR CG2 C 13 20.8 0.5 . 1 . . . . 58 THR CG2 . 16306 1 663 . 1 1 57 57 THR N N 15 111.1 0.1 . 1 . . . . 58 THR N . 16306 1 664 . 1 1 58 58 ASP H H 1 8.41 0.01 . 1 . . . . 59 ASP H . 16306 1 665 . 1 1 58 58 ASP N N 15 121.5 0.1 . 1 . . . . 59 ASP N . 16306 1 666 . 1 1 59 59 ARG H H 1 7.04 0.01 . 1 . . . . 60 ARG H . 16306 1 667 . 1 1 59 59 ARG N N 15 116.7 0.1 . 1 . . . . 60 ARG N . 16306 1 668 . 1 1 60 60 PHE H H 1 7.41 0.01 . 1 . . . . 61 PHE H . 16306 1 669 . 1 1 60 60 PHE HA H 1 4.41 0.01 . 1 . . . . 61 PHE HA . 16306 1 670 . 1 1 60 60 PHE HB2 H 1 2.45 0.01 . 2 . . . . 61 PHE HB2 . 16306 1 671 . 1 1 60 60 PHE HB3 H 1 2.39 0.01 . 2 . . . . 61 PHE HB3 . 16306 1 672 . 1 1 60 60 PHE HD1 H 1 6.85 0.01 . 3 . . . . 61 PHE HD1 . 16306 1 673 . 1 1 60 60 PHE HD2 H 1 6.85 0.01 . 3 . . . . 61 PHE HD2 . 16306 1 674 . 1 1 60 60 PHE HE1 H 1 6.52 0.01 . 3 . . . . 61 PHE HE1 . 16306 1 675 . 1 1 60 60 PHE HE2 H 1 6.52 0.01 . 3 . . . . 61 PHE HE2 . 16306 1 676 . 1 1 60 60 PHE HZ H 1 6.41 0.01 . 1 . . . . 61 PHE HZ . 16306 1 677 . 1 1 60 60 PHE CA C 13 54.0 0.3 . 1 . . . . 61 PHE CA . 16306 1 678 . 1 1 60 60 PHE CB C 13 39.0 0.3 . 1 . . . . 61 PHE CB . 16306 1 679 . 1 1 60 60 PHE CD1 C 13 132.2 0.4 . 3 . . . . 61 PHE CD1 . 16306 1 680 . 1 1 60 60 PHE CD2 C 13 132.2 0.4 . 3 . . . . 61 PHE CD2 . 16306 1 681 . 1 1 60 60 PHE CE1 C 13 130.6 0.4 . 3 . . . . 61 PHE CE1 . 16306 1 682 . 1 1 60 60 PHE CE2 C 13 130.6 0.4 . 3 . . . . 61 PHE CE2 . 16306 1 683 . 1 1 60 60 PHE CZ C 13 129.4 0.4 . 1 . . . . 61 PHE CZ . 16306 1 684 . 1 1 60 60 PHE N N 15 117.9 0.1 . 1 . . . . 61 PHE N . 16306 1 685 . 1 1 62 62 GLY H H 1 8.94 0.02 . 1 . . . . 63 GLY H . 16306 1 686 . 1 1 62 62 GLY N N 15 112.9 0.1 . 1 . . . . 63 GLY N . 16306 1 687 . 1 1 65 65 MET H H 1 8.87 0.01 . 1 . . . . 66 MET H . 16306 1 688 . 1 1 65 65 MET HA H 1 5.64 0.01 . 1 . . . . 66 MET HA . 16306 1 689 . 1 1 65 65 MET HB2 H 1 3.66 0.01 . 1 . . . . 66 MET HB2 . 16306 1 690 . 1 1 65 65 MET HB3 H 1 4.09 0.01 . 1 . . . . 66 MET HB3 . 16306 1 691 . 1 1 65 65 MET HE1 H 1 -0.09 0.01 . 1 . . . . 66 MET HE . 16306 1 692 . 1 1 65 65 MET HE2 H 1 -0.09 0.01 . 1 . . . . 66 MET HE . 16306 1 693 . 1 1 65 65 MET HE3 H 1 -0.09 0.01 . 1 . . . . 66 MET HE . 16306 1 694 . 1 1 65 65 MET HG2 H 1 2.49 0.01 . 1 . . . . 66 MET HG2 . 16306 1 695 . 1 1 65 65 MET HG3 H 1 3.43 0.01 . 1 . . . . 66 MET HG3 . 16306 1 696 . 1 1 65 65 MET C C 13 181.5 0.3 . 1 . . . . 66 MET C . 16306 1 697 . 1 1 65 65 MET CA C 13 58.3 0.3 . 1 . . . . 66 MET CA . 16306 1 698 . 1 1 65 65 MET CB C 13 36.9 0.3 . 1 . . . . 66 MET CB . 16306 1 699 . 1 1 65 65 MET CE C 13 18.5 0.5 . 1 . . . . 66 MET CE . 16306 1 700 . 1 1 65 65 MET CG C 13 33.8 0.5 . 1 . . . . 66 MET CG . 16306 1 701 . 1 1 65 65 MET N N 15 122.7 0.1 . 1 . . . . 66 MET N . 16306 1 702 . 1 1 66 66 ARG H H 1 9.63 0.01 . 1 . . . . 67 ARG H . 16306 1 703 . 1 1 66 66 ARG HA H 1 6.34 0.01 . 1 . . . . 67 ARG HA . 16306 1 704 . 1 1 66 66 ARG HB2 H 1 2.57 0.02 . 2 . . . . 67 ARG HB2 . 16306 1 705 . 1 1 66 66 ARG HB3 H 1 2.6 0.02 . 2 . . . . 67 ARG HB3 . 16306 1 706 . 1 1 66 66 ARG HD2 H 1 3.75 0.01 . 2 . . . . 67 ARG HD2 . 16306 1 707 . 1 1 66 66 ARG HD3 H 1 3.64 0.01 . 2 . . . . 67 ARG HD3 . 16306 1 708 . 1 1 66 66 ARG HE H 1 8.02 0.01 . 1 . . . . 67 ARG HE . 16306 1 709 . 1 1 66 66 ARG HG2 H 1 2.64 0.01 . 2 . . . . 67 ARG HG2 . 16306 1 710 . 1 1 66 66 ARG HG3 H 1 2.55 0.01 . 2 . . . . 67 ARG HG3 . 16306 1 711 . 1 1 66 66 ARG C C 13 180.1 0.3 . 1 . . . . 67 ARG C . 16306 1 712 . 1 1 66 66 ARG CA C 13 60.0 0.3 . 1 . . . . 67 ARG CA . 16306 1 713 . 1 1 66 66 ARG CB C 13 31.8 0.3 . 1 . . . . 67 ARG CB . 16306 1 714 . 1 1 66 66 ARG CG C 13 29.4 0.5 . 1 . . . . 67 ARG CG . 16306 1 715 . 1 1 66 66 ARG N N 15 125.6 0.1 . 1 . . . . 67 ARG N . 16306 1 716 . 1 1 66 66 ARG NE N 15 84.7 0.1 . 1 . . . . 67 ARG NE . 16306 1 717 . 1 1 67 67 ALA H H 1 8.04 0.01 . 1 . . . . 68 ALA H . 16306 1 718 . 1 1 67 67 ALA HA H 1 4.66 0.01 . 1 . . . . 68 ALA HA . 16306 1 719 . 1 1 67 67 ALA HB1 H 1 1.62 0.01 . 1 . . . . 68 ALA HB . 16306 1 720 . 1 1 67 67 ALA HB2 H 1 1.62 0.01 . 1 . . . . 68 ALA HB . 16306 1 721 . 1 1 67 67 ALA HB3 H 1 1.62 0.01 . 1 . . . . 68 ALA HB . 16306 1 722 . 1 1 67 67 ALA C C 13 181.0 0.3 . 1 . . . . 68 ALA C . 16306 1 723 . 1 1 67 67 ALA CA C 13 55.5 0.3 . 1 . . . . 68 ALA CA . 16306 1 724 . 1 1 67 67 ALA CB C 13 18.5 0.3 . 1 . . . . 68 ALA CB . 16306 1 725 . 1 1 67 67 ALA N N 15 121.5 0.1 . 1 . . . . 68 ALA N . 16306 1 726 . 1 1 68 68 ALA H H 1 8.86 0.01 . 1 . . . . 69 ALA H . 16306 1 727 . 1 1 68 68 ALA HA H 1 3.32 0.01 . 1 . . . . 69 ALA HA . 16306 1 728 . 1 1 68 68 ALA HB1 H 1 -0.81 0.01 . 1 . . . . 69 ALA HB . 16306 1 729 . 1 1 68 68 ALA HB2 H 1 -0.81 0.01 . 1 . . . . 69 ALA HB . 16306 1 730 . 1 1 68 68 ALA HB3 H 1 -0.81 0.01 . 1 . . . . 69 ALA HB . 16306 1 731 . 1 1 68 68 ALA C C 13 178.7 0.3 . 1 . . . . 69 ALA C . 16306 1 732 . 1 1 68 68 ALA CA C 13 53.4 0.3 . 1 . . . . 69 ALA CA . 16306 1 733 . 1 1 68 68 ALA CB C 13 16.2 0.3 . 1 . . . . 69 ALA CB . 16306 1 734 . 1 1 68 68 ALA N N 15 116.7 0.1 . 1 . . . . 69 ALA N . 16306 1 735 . 1 1 69 69 HIS H H 1 9.68 0.01 . 1 . . . . 70 HIS H . 16306 1 736 . 1 1 69 69 HIS HA H 1 6.42 0.01 . 1 . . . . 70 HIS HA . 16306 1 737 . 1 1 69 69 HIS HB2 H 1 9.92 0.01 . 2 . . . . 70 HIS HB2 . 16306 1 738 . 1 1 69 69 HIS HB3 H 1 9.45 0.01 . 2 . . . . 70 HIS HB3 . 16306 1 739 . 1 1 69 69 HIS HD1 H 1 15.97 0.01 . 1 . . . . 70 HIS HD1 . 16306 1 740 . 1 1 69 69 HIS C C 13 174.9 0.3 . 1 . . . . 70 HIS C . 16306 1 741 . 1 1 69 69 HIS CA C 13 71.7 0.3 . 1 . . . . 70 HIS CA . 16306 1 742 . 1 1 69 69 HIS CB C 13 24.5 0.3 . 1 . . . . 70 HIS CB . 16306 1 743 . 1 1 69 69 HIS N N 15 113.4 0.1 . 1 . . . . 70 HIS N . 16306 1 744 . 1 1 69 69 HIS ND1 N 15 135.8 0.1 . 1 . . . . 70 HIS ND1 . 16306 1 745 . 1 1 70 70 GLN H H 1 8.54 0.01 . 1 . . . . 71 GLN H . 16306 1 746 . 1 1 70 70 GLN HA H 1 4.94 0.01 . 1 . . . . 71 GLN HA . 16306 1 747 . 1 1 70 70 GLN HB2 H 1 3.07 0.01 . 2 . . . . 71 GLN HB2 . 16306 1 748 . 1 1 70 70 GLN HB3 H 1 2.5 0.01 . 2 . . . . 71 GLN HB3 . 16306 1 749 . 1 1 70 70 GLN HE21 H 1 7.99 0.01 . 2 . . . . 71 GLN HE21 . 16306 1 750 . 1 1 70 70 GLN HE22 H 1 6.88 0.01 . 2 . . . . 71 GLN HE22 . 16306 1 751 . 1 1 70 70 GLN HG2 H 1 2.78 0.01 . 2 . . . . 71 GLN HG2 . 16306 1 752 . 1 1 70 70 GLN HG3 H 1 2.65 0.01 . 2 . . . . 71 GLN HG3 . 16306 1 753 . 1 1 70 70 GLN C C 13 178.1 0.3 . 1 . . . . 71 GLN C . 16306 1 754 . 1 1 70 70 GLN CA C 13 61.4 0.3 . 1 . . . . 71 GLN CA . 16306 1 755 . 1 1 70 70 GLN CB C 13 28.9 0.3 . 1 . . . . 71 GLN CB . 16306 1 756 . 1 1 70 70 GLN CG C 13 33.3 0.5 . 1 . . . . 71 GLN CG . 16306 1 757 . 1 1 70 70 GLN N N 15 124.7 0.1 . 1 . . . . 71 GLN N . 16306 1 758 . 1 1 70 70 GLN NE2 N 15 111.8 0.1 . 1 . . . . 71 GLN NE2 . 16306 1 759 . 1 1 71 71 ASP H H 1 9.07 0.01 . 1 . . . . 72 ASP H . 16306 1 760 . 1 1 71 71 ASP HA H 1 4.55 0.01 . 1 . . . . 72 ASP HA . 16306 1 761 . 1 1 71 71 ASP HB2 H 1 2.61 0.01 . 1 . . . . 72 ASP HB2 . 16306 1 762 . 1 1 71 71 ASP HB3 H 1 2.48 0.01 . 1 . . . . 72 ASP HB3 . 16306 1 763 . 1 1 71 71 ASP C C 13 178.9 0.3 . 1 . . . . 72 ASP C . 16306 1 764 . 1 1 71 71 ASP CA C 13 57.8 0.3 . 1 . . . . 72 ASP CA . 16306 1 765 . 1 1 71 71 ASP CB C 13 41.4 0.3 . 1 . . . . 72 ASP CB . 16306 1 766 . 1 1 71 71 ASP N N 15 119.6 0.1 . 1 . . . . 72 ASP N . 16306 1 767 . 1 1 72 72 LEU H H 1 7.76 0.01 . 1 . . . . 73 LEU H . 16306 1 768 . 1 1 72 72 LEU HA H 1 4.02 0.01 . 1 . . . . 73 LEU HA . 16306 1 769 . 1 1 72 72 LEU HB2 H 1 2.53 0.01 . 1 . . . . 73 LEU HB2 . 16306 1 770 . 1 1 72 72 LEU HB3 H 1 0.97 0.01 . 1 . . . . 73 LEU HB3 . 16306 1 771 . 1 1 72 72 LEU HD11 H 1 -0.8 0.01 . 1 . . . . 73 LEU HD1 . 16306 1 772 . 1 1 72 72 LEU HD12 H 1 -0.8 0.01 . 1 . . . . 73 LEU HD1 . 16306 1 773 . 1 1 72 72 LEU HD13 H 1 -0.8 0.01 . 1 . . . . 73 LEU HD1 . 16306 1 774 . 1 1 72 72 LEU HD21 H 1 0.11 0.01 . 1 . . . . 73 LEU HD2 . 16306 1 775 . 1 1 72 72 LEU HD22 H 1 0.11 0.01 . 1 . . . . 73 LEU HD2 . 16306 1 776 . 1 1 72 72 LEU HD23 H 1 0.11 0.01 . 1 . . . . 73 LEU HD2 . 16306 1 777 . 1 1 72 72 LEU HG H 1 1.62 0.01 . 1 . . . . 73 LEU HG . 16306 1 778 . 1 1 72 72 LEU C C 13 180.5 0.3 . 1 . . . . 73 LEU C . 16306 1 779 . 1 1 72 72 LEU CA C 13 56.7 0.3 . 1 . . . . 73 LEU CA . 16306 1 780 . 1 1 72 72 LEU CB C 13 42.9 0.3 . 1 . . . . 73 LEU CB . 16306 1 781 . 1 1 72 72 LEU CD1 C 13 26.9 0.5 . 1 . . . . 73 LEU CD1 . 16306 1 782 . 1 1 72 72 LEU CD2 C 13 22.5 0.5 . 1 . . . . 73 LEU CD2 . 16306 1 783 . 1 1 72 72 LEU CG C 13 25.7 0.5 . 1 . . . . 73 LEU CG . 16306 1 784 . 1 1 72 72 LEU N N 15 117.8 0.1 . 1 . . . . 73 LEU N . 16306 1 785 . 1 1 73 73 VAL H H 1 8.2 0.01 . 1 . . . . 74 VAL H . 16306 1 786 . 1 1 73 73 VAL HA H 1 4 0.01 . 1 . . . . 74 VAL HA . 16306 1 787 . 1 1 73 73 VAL HB H 1 2.82 0.01 . 1 . . . . 74 VAL HB . 16306 1 788 . 1 1 73 73 VAL HG11 H 1 1.43 0.01 . 1 . . . . 74 VAL HG1 . 16306 1 789 . 1 1 73 73 VAL HG12 H 1 1.43 0.01 . 1 . . . . 74 VAL HG1 . 16306 1 790 . 1 1 73 73 VAL HG13 H 1 1.43 0.01 . 1 . . . . 74 VAL HG1 . 16306 1 791 . 1 1 73 73 VAL HG21 H 1 2.02 0.01 . 1 . . . . 74 VAL HG2 . 16306 1 792 . 1 1 73 73 VAL HG22 H 1 2.02 0.01 . 1 . . . . 74 VAL HG2 . 16306 1 793 . 1 1 73 73 VAL HG23 H 1 2.02 0.01 . 1 . . . . 74 VAL HG2 . 16306 1 794 . 1 1 73 73 VAL C C 13 178.7 0.3 . 1 . . . . 74 VAL C . 16306 1 795 . 1 1 73 73 VAL CA C 13 66.7 0.3 . 1 . . . . 74 VAL CA . 16306 1 796 . 1 1 73 73 VAL CB C 13 33.2 0.3 . 1 . . . . 74 VAL CB . 16306 1 797 . 1 1 73 73 VAL CG1 C 13 21.8 0.5 . 1 . . . . 74 VAL CG1 . 16306 1 798 . 1 1 73 73 VAL CG2 C 13 24.6 0.5 . 1 . . . . 74 VAL CG2 . 16306 1 799 . 1 1 73 73 VAL N N 15 120.7 0.1 . 1 . . . . 74 VAL N . 16306 1 800 . 1 1 74 74 GLU H H 1 8.72 0.01 . 1 . . . . 75 GLU H . 16306 1 801 . 1 1 74 74 GLU HA H 1 4.23 0.01 . 1 . . . . 75 GLU HA . 16306 1 802 . 1 1 74 74 GLU HB2 H 1 2.13 0.03 . 2 . . . . 75 GLU HB2 . 16306 1 803 . 1 1 74 74 GLU HB3 H 1 2.13 0.03 . 2 . . . . 75 GLU HB3 . 16306 1 804 . 1 1 74 74 GLU HG2 H 1 2.66 0.01 . 2 . . . . 75 GLU HG2 . 16306 1 805 . 1 1 74 74 GLU HG3 H 1 2.46 0.01 . 2 . . . . 75 GLU HG3 . 16306 1 806 . 1 1 74 74 GLU C C 13 178.5 0.3 . 1 . . . . 75 GLU C . 16306 1 807 . 1 1 74 74 GLU CA C 13 59.5 0.3 . 1 . . . . 75 GLU CA . 16306 1 808 . 1 1 74 74 GLU CB C 13 30.8 0.3 . 1 . . . . 75 GLU CB . 16306 1 809 . 1 1 74 74 GLU N N 15 117.5 0.1 . 1 . . . . 75 GLU N . 16306 1 810 . 1 1 75 75 ASN H H 1 8.6 0.01 . 1 . . . . 76 ASN H . 16306 1 811 . 1 1 75 75 ASN HA H 1 5.11 0.01 . 1 . . . . 76 ASN HA . 16306 1 812 . 1 1 75 75 ASN HB2 H 1 2.73 0.01 . 2 . . . . 76 ASN HB2 . 16306 1 813 . 1 1 75 75 ASN HB3 H 1 2.78 0.01 . 2 . . . . 76 ASN HB3 . 16306 1 814 . 1 1 75 75 ASN HD21 H 1 7.93 0.01 . 2 . . . . 76 ASN HD21 . 16306 1 815 . 1 1 75 75 ASN HD22 H 1 7.09 0.01 . 2 . . . . 76 ASN HD22 . 16306 1 816 . 1 1 75 75 ASN C C 13 176.0 0.3 . 1 . . . . 76 ASN C . 16306 1 817 . 1 1 75 75 ASN CA C 13 53.8 0.3 . 1 . . . . 76 ASN CA . 16306 1 818 . 1 1 75 75 ASN CB C 13 40.5 0.3 . 1 . . . . 76 ASN CB . 16306 1 819 . 1 1 75 75 ASN N N 15 112.1 0.1 . 1 . . . . 76 ASN N . 16306 1 820 . 1 1 75 75 ASN ND2 N 15 116.2 0.1 . 1 . . . . 76 ASN ND2 . 16306 1 821 . 1 1 76 76 ALA H H 1 7.38 0.01 . 1 . . . . 77 ALA H . 16306 1 822 . 1 1 76 76 ALA HA H 1 4.76 0.01 . 1 . . . . 77 ALA HA . 16306 1 823 . 1 1 76 76 ALA HB1 H 1 1.37 0.01 . 1 . . . . 77 ALA HB . 16306 1 824 . 1 1 76 76 ALA HB2 H 1 1.37 0.01 . 1 . . . . 77 ALA HB . 16306 1 825 . 1 1 76 76 ALA HB3 H 1 1.37 0.01 . 1 . . . . 77 ALA HB . 16306 1 826 . 1 1 76 76 ALA C C 13 177.6 0.3 . 1 . . . . 77 ALA C . 16306 1 827 . 1 1 76 76 ALA CA C 13 51.3 0.3 . 1 . . . . 77 ALA CA . 16306 1 828 . 1 1 76 76 ALA CB C 13 20.6 0.3 . 1 . . . . 77 ALA CB . 16306 1 829 . 1 1 76 76 ALA N N 15 121.1 0.1 . 1 . . . . 77 ALA N . 16306 1 830 . 1 1 77 77 GLY H H 1 7.76 0.01 . 1 . . . . 78 GLY H . 16306 1 831 . 1 1 77 77 GLY HA2 H 1 3.96 0.01 . 2 . . . . 78 GLY HA2 . 16306 1 832 . 1 1 77 77 GLY HA3 H 1 3.87 0.01 . 2 . . . . 78 GLY HA3 . 16306 1 833 . 1 1 77 77 GLY C C 13 174.8 0.3 . 1 . . . . 78 GLY C . 16306 1 834 . 1 1 77 77 GLY CA C 13 47.0 0.3 . 1 . . . . 78 GLY CA . 16306 1 835 . 1 1 77 77 GLY N N 15 107.3 0.1 . 1 . . . . 78 GLY N . 16306 1 836 . 1 1 78 78 LEU H H 1 7.46 0.01 . 1 . . . . 79 LEU H . 16306 1 837 . 1 1 78 78 LEU HA H 1 4.11 0.01 . 1 . . . . 79 LEU HA . 16306 1 838 . 1 1 78 78 LEU HB2 H 1 0.53 0.01 . 1 . . . . 79 LEU HB2 . 16306 1 839 . 1 1 78 78 LEU HB3 H 1 1.59 0.01 . 1 . . . . 79 LEU HB3 . 16306 1 840 . 1 1 78 78 LEU HD11 H 1 -0.69 0.01 . 1 . . . . 79 LEU HD1 . 16306 1 841 . 1 1 78 78 LEU HD12 H 1 -0.69 0.01 . 1 . . . . 79 LEU HD1 . 16306 1 842 . 1 1 78 78 LEU HD13 H 1 -0.69 0.01 . 1 . . . . 79 LEU HD1 . 16306 1 843 . 1 1 78 78 LEU HD21 H 1 1.08 0.01 . 1 . . . . 79 LEU HD2 . 16306 1 844 . 1 1 78 78 LEU HD22 H 1 1.08 0.01 . 1 . . . . 79 LEU HD2 . 16306 1 845 . 1 1 78 78 LEU HD23 H 1 1.08 0.01 . 1 . . . . 79 LEU HD2 . 16306 1 846 . 1 1 78 78 LEU HG H 1 1.39 0.01 . 1 . . . . 79 LEU HG . 16306 1 847 . 1 1 78 78 LEU C C 13 176.9 0.3 . 1 . . . . 79 LEU C . 16306 1 848 . 1 1 78 78 LEU CA C 13 56.3 0.3 . 1 . . . . 79 LEU CA . 16306 1 849 . 1 1 78 78 LEU CB C 13 41.4 0.3 . 1 . . . . 79 LEU CB . 16306 1 850 . 1 1 78 78 LEU CD1 C 13 25.7 0.5 . 1 . . . . 79 LEU CD1 . 16306 1 851 . 1 1 78 78 LEU CD2 C 13 26.5 0.5 . 1 . . . . 79 LEU CD2 . 16306 1 852 . 1 1 78 78 LEU CG C 13 26.6 0.5 . 1 . . . . 79 LEU CG . 16306 1 853 . 1 1 78 78 LEU N N 15 120.7 0.1 . 1 . . . . 79 LEU N . 16306 1 854 . 1 1 79 79 THR H H 1 11.07 0.01 . 1 . . . . 80 THR H . 16306 1 855 . 1 1 79 79 THR HA H 1 4.9 0.01 . 1 . . . . 80 THR HA . 16306 1 856 . 1 1 79 79 THR HB H 1 4.36 0.01 . 1 . . . . 80 THR HB . 16306 1 857 . 1 1 79 79 THR HG21 H 1 1.4 0.01 . 1 . . . . 80 THR HG2 . 16306 1 858 . 1 1 79 79 THR HG22 H 1 1.4 0.01 . 1 . . . . 80 THR HG2 . 16306 1 859 . 1 1 79 79 THR HG23 H 1 1.4 0.01 . 1 . . . . 80 THR HG2 . 16306 1 860 . 1 1 79 79 THR C C 13 175.5 0.3 . 1 . . . . 80 THR C . 16306 1 861 . 1 1 79 79 THR CA C 13 60.9 0.3 . 1 . . . . 80 THR CA . 16306 1 862 . 1 1 79 79 THR CB C 13 69.9 0.3 . 1 . . . . 80 THR CB . 16306 1 863 . 1 1 79 79 THR CG2 C 13 20.3 0.3 . 1 . . . . 80 THR CG2 . 16306 1 864 . 1 1 79 79 THR N N 15 126.5 0.1 . 1 . . . . 80 THR N . 16306 1 865 . 1 1 80 80 ASP H H 1 8.9 0.01 . 1 . . . . 81 ASP H . 16306 1 866 . 1 1 80 80 ASP HA H 1 3.95 0.01 . 1 . . . . 81 ASP HA . 16306 1 867 . 1 1 80 80 ASP HB2 H 1 2.55 0.01 . 1 . . . . 81 ASP HB2 . 16306 1 868 . 1 1 80 80 ASP HB3 H 1 2.38 0.01 . 1 . . . . 81 ASP HB3 . 16306 1 869 . 1 1 80 80 ASP C C 13 177.2 0.3 . 1 . . . . 81 ASP C . 16306 1 870 . 1 1 80 80 ASP CA C 13 59.0 0.3 . 1 . . . . 81 ASP CA . 16306 1 871 . 1 1 80 80 ASP CB C 13 41.4 0.3 . 1 . . . . 81 ASP CB . 16306 1 872 . 1 1 80 80 ASP N N 15 121.3 0.1 . 1 . . . . 81 ASP N . 16306 1 873 . 1 1 81 81 VAL H H 1 7.85 0.01 . 1 . . . . 82 VAL H . 16306 1 874 . 1 1 81 81 VAL HA H 1 3.8 0.01 . 1 . . . . 82 VAL HA . 16306 1 875 . 1 1 81 81 VAL HB H 1 1.72 0.01 . 1 . . . . 82 VAL HB . 16306 1 876 . 1 1 81 81 VAL HG11 H 1 0.35 0.01 . 1 . . . . 82 VAL HG1 . 16306 1 877 . 1 1 81 81 VAL HG12 H 1 0.35 0.01 . 1 . . . . 82 VAL HG1 . 16306 1 878 . 1 1 81 81 VAL HG13 H 1 0.35 0.01 . 1 . . . . 82 VAL HG1 . 16306 1 879 . 1 1 81 81 VAL HG21 H 1 0.61 0.01 . 1 . . . . 82 VAL HG2 . 16306 1 880 . 1 1 81 81 VAL HG22 H 1 0.61 0.01 . 1 . . . . 82 VAL HG2 . 16306 1 881 . 1 1 81 81 VAL HG23 H 1 0.61 0.01 . 1 . . . . 82 VAL HG2 . 16306 1 882 . 1 1 81 81 VAL C C 13 176.9 0.3 . 1 . . . . 82 VAL C . 16306 1 883 . 1 1 81 81 VAL CA C 13 64.4 0.3 . 1 . . . . 82 VAL CA . 16306 1 884 . 1 1 81 81 VAL CB C 13 30.8 0.3 . 1 . . . . 82 VAL CB . 16306 1 885 . 1 1 81 81 VAL CG1 C 13 18.8 0.5 . 1 . . . . 82 VAL CG1 . 16306 1 886 . 1 1 81 81 VAL CG2 C 13 20.7 0.5 . 1 . . . . 82 VAL CG2 . 16306 1 887 . 1 1 81 81 VAL N N 15 114.4 0.1 . 1 . . . . 82 VAL N . 16306 1 888 . 1 1 82 82 HIS H H 1 6.67 0.01 . 1 . . . . 83 HIS H . 16306 1 889 . 1 1 82 82 HIS HA H 1 3.6 0.01 . 1 . . . . 83 HIS HA . 16306 1 890 . 1 1 82 82 HIS HB2 H 1 2.78 0.01 . 1 . . . . 83 HIS HB2 . 16306 1 891 . 1 1 82 82 HIS HB3 H 1 2.19 0.01 . 1 . . . . 83 HIS HB3 . 16306 1 892 . 1 1 82 82 HIS HD2 H 1 7.23 0.01 . 1 . . . . 83 HIS HD2 . 16306 1 893 . 1 1 82 82 HIS HE1 H 1 7.79 0.01 . 1 . . . . 83 HIS HE1 . 16306 1 894 . 1 1 82 82 HIS C C 13 176.7 0.3 . 1 . . . . 83 HIS C . 16306 1 895 . 1 1 82 82 HIS CA C 13 59.4 0.3 . 1 . . . . 83 HIS CA . 16306 1 896 . 1 1 82 82 HIS CB C 13 32.2 0.3 . 1 . . . . 83 HIS CB . 16306 1 897 . 1 1 82 82 HIS CD2 C 13 116.5 0.4 . 1 . . . . 83 HIS CD2 . 16306 1 898 . 1 1 82 82 HIS CE1 C 13 139.2 0.4 . 1 . . . . 83 HIS CE1 . 16306 1 899 . 1 1 82 82 HIS N N 15 121.2 0.1 . 1 . . . . 83 HIS N . 16306 1 900 . 1 1 83 83 PHE H H 1 7.08 0.01 . 1 . . . . 84 PHE H . 16306 1 901 . 1 1 83 83 PHE HA H 1 2.72 0.01 . 1 . . . . 84 PHE HA . 16306 1 902 . 1 1 83 83 PHE HB2 H 1 2.28 0.01 . 1 . . . . 84 PHE HB2 . 16306 1 903 . 1 1 83 83 PHE HB3 H 1 3.31 0.01 . 1 . . . . 84 PHE HB3 . 16306 1 904 . 1 1 83 83 PHE HD1 H 1 6.88 0.01 . 3 . . . . 84 PHE HD1 . 16306 1 905 . 1 1 83 83 PHE HD2 H 1 6.88 0.01 . 3 . . . . 84 PHE HD2 . 16306 1 906 . 1 1 83 83 PHE HE1 H 1 7.08 0.01 . 3 . . . . 84 PHE HE1 . 16306 1 907 . 1 1 83 83 PHE HE2 H 1 7.08 0.01 . 3 . . . . 84 PHE HE2 . 16306 1 908 . 1 1 83 83 PHE HZ H 1 7.46 0.01 . 1 . . . . 84 PHE HZ . 16306 1 909 . 1 1 83 83 PHE C C 13 176.8 0.3 . 1 . . . . 84 PHE C . 16306 1 910 . 1 1 83 83 PHE CA C 13 60.6 0.3 . 1 . . . . 84 PHE CA . 16306 1 911 . 1 1 83 83 PHE CB C 13 40.0 0.3 . 1 . . . . 84 PHE CB . 16306 1 912 . 1 1 83 83 PHE CD1 C 13 132.1 0.3 . 3 . . . . 84 PHE CD1 . 16306 1 913 . 1 1 83 83 PHE CD2 C 13 132.1 0.3 . 3 . . . . 84 PHE CD2 . 16306 1 914 . 1 1 83 83 PHE CE1 C 13 130.7 0.3 . 3 . . . . 84 PHE CE1 . 16306 1 915 . 1 1 83 83 PHE CE2 C 13 130.7 0.3 . 3 . . . . 84 PHE CE2 . 16306 1 916 . 1 1 83 83 PHE N N 15 119.6 0.1 . 1 . . . . 84 PHE N . 16306 1 917 . 1 1 84 84 ASP H H 1 8.52 0.01 . 1 . . . . 85 ASP H . 16306 1 918 . 1 1 84 84 ASP HA H 1 4.16 0.01 . 1 . . . . 85 ASP HA . 16306 1 919 . 1 1 84 84 ASP HB2 H 1 2.53 0.01 . 2 . . . . 85 ASP HB2 . 16306 1 920 . 1 1 84 84 ASP HB3 H 1 2.45 0.01 . 2 . . . . 85 ASP HB3 . 16306 1 921 . 1 1 84 84 ASP C C 13 178.3 0.3 . 1 . . . . 85 ASP C . 16306 1 922 . 1 1 84 84 ASP CA C 13 57.1 0.3 . 1 . . . . 85 ASP CA . 16306 1 923 . 1 1 84 84 ASP CB C 13 39.5 0.3 . 1 . . . . 85 ASP CB . 16306 1 924 . 1 1 84 84 ASP N N 15 117.5 0.1 . 1 . . . . 85 ASP N . 16306 1 925 . 1 1 85 85 ALA H H 1 7.56 0.01 . 1 . . . . 86 ALA H . 16306 1 926 . 1 1 85 85 ALA HA H 1 3.82 0.01 . 1 . . . . 86 ALA HA . 16306 1 927 . 1 1 85 85 ALA HB1 H 1 1.08 0.01 . 1 . . . . 86 ALA HB . 16306 1 928 . 1 1 85 85 ALA HB2 H 1 1.08 0.01 . 1 . . . . 86 ALA HB . 16306 1 929 . 1 1 85 85 ALA HB3 H 1 1.08 0.01 . 1 . . . . 86 ALA HB . 16306 1 930 . 1 1 85 85 ALA C C 13 179.3 0.3 . 1 . . . . 86 ALA C . 16306 1 931 . 1 1 85 85 ALA CA C 13 55.1 0.3 . 1 . . . . 86 ALA CA . 16306 1 932 . 1 1 85 85 ALA CB C 13 17.7 0.3 . 1 . . . . 86 ALA CB . 16306 1 933 . 1 1 85 85 ALA N N 15 121.9 0.1 . 1 . . . . 86 ALA N . 16306 1 934 . 1 1 86 86 ILE H H 1 7.08 0.01 . 1 . . . . 87 ILE H . 16306 1 935 . 1 1 86 86 ILE HA H 1 3.19 0.01 . 1 . . . . 87 ILE HA . 16306 1 936 . 1 1 86 86 ILE HB H 1 0.23 0.01 . 1 . . . . 87 ILE HB . 16306 1 937 . 1 1 86 86 ILE HD11 H 1 -1.23 0.01 . 1 . . . . 87 ILE HD1 . 16306 1 938 . 1 1 86 86 ILE HD12 H 1 -1.23 0.01 . 1 . . . . 87 ILE HD1 . 16306 1 939 . 1 1 86 86 ILE HD13 H 1 -1.23 0.01 . 1 . . . . 87 ILE HD1 . 16306 1 940 . 1 1 86 86 ILE HG12 H 1 -0.42 0.01 . 1 . . . . 87 ILE HG12 . 16306 1 941 . 1 1 86 86 ILE HG13 H 1 0.23 0.01 . 1 . . . . 87 ILE HG13 . 16306 1 942 . 1 1 86 86 ILE HG21 H 1 -1.01 0.01 . 1 . . . . 87 ILE HG2 . 16306 1 943 . 1 1 86 86 ILE HG22 H 1 -1.01 0.01 . 1 . . . . 87 ILE HG2 . 16306 1 944 . 1 1 86 86 ILE HG23 H 1 -1.01 0.01 . 1 . . . . 87 ILE HG2 . 16306 1 945 . 1 1 86 86 ILE C C 13 176.1 0.3 . 1 . . . . 87 ILE C . 16306 1 946 . 1 1 86 86 ILE CA C 13 65.6 0.3 . 1 . . . . 87 ILE CA . 16306 1 947 . 1 1 86 86 ILE CB C 13 36.1 0.3 . 1 . . . . 87 ILE CB . 16306 1 948 . 1 1 86 86 ILE CD1 C 13 11.9 0.5 . 1 . . . . 87 ILE CD1 . 16306 1 949 . 1 1 86 86 ILE CG1 C 13 28.3 0.5 . 1 . . . . 87 ILE CG1 . 16306 1 950 . 1 1 86 86 ILE CG2 C 13 15.9 0.5 . 1 . . . . 87 ILE CG2 . 16306 1 951 . 1 1 86 86 ILE N N 15 116.2 0.1 . 1 . . . . 87 ILE N . 16306 1 952 . 1 1 87 87 ALA H H 1 6.93 0.01 . 1 . . . . 88 ALA H . 16306 1 953 . 1 1 87 87 ALA HA H 1 3.48 0.01 . 1 . . . . 88 ALA HA . 16306 1 954 . 1 1 87 87 ALA HB1 H 1 1.15 0.01 . 1 . . . . 88 ALA HB . 16306 1 955 . 1 1 87 87 ALA HB2 H 1 1.15 0.01 . 1 . . . . 88 ALA HB . 16306 1 956 . 1 1 87 87 ALA HB3 H 1 1.15 0.01 . 1 . . . . 88 ALA HB . 16306 1 957 . 1 1 87 87 ALA C C 13 178.8 0.3 . 1 . . . . 88 ALA C . 16306 1 958 . 1 1 87 87 ALA CA C 13 55.7 0.3 . 1 . . . . 88 ALA CA . 16306 1 959 . 1 1 87 87 ALA CB C 13 17.2 0.3 . 1 . . . . 88 ALA CB . 16306 1 960 . 1 1 87 87 ALA N N 15 123.5 0.1 . 1 . . . . 88 ALA N . 16306 1 961 . 1 1 88 88 GLU H H 1 8.14 0.01 . 1 . . . . 89 GLU H . 16306 1 962 . 1 1 88 88 GLU HA H 1 3.74 0.01 . 1 . . . . 89 GLU HA . 16306 1 963 . 1 1 88 88 GLU HB2 H 1 2.04 0.01 . 2 . . . . 89 GLU HB2 . 16306 1 964 . 1 1 88 88 GLU HB3 H 1 1.97 0.01 . 2 . . . . 89 GLU HB3 . 16306 1 965 . 1 1 88 88 GLU C C 13 178.6 0.3 . 1 . . . . 89 GLU C . 16306 1 966 . 1 1 88 88 GLU CA C 13 59.2 0.3 . 1 . . . . 89 GLU CA . 16306 1 967 . 1 1 88 88 GLU CB C 13 29.8 0.3 . 1 . . . . 89 GLU CB . 16306 1 968 . 1 1 88 88 GLU N N 15 119.2 0.1 . 1 . . . . 89 GLU N . 16306 1 969 . 1 1 89 89 ASN H H 1 7.6 0.01 . 1 . . . . 90 ASN H . 16306 1 970 . 1 1 89 89 ASN HA H 1 4.4 0.01 . 1 . . . . 90 ASN HA . 16306 1 971 . 1 1 89 89 ASN HB2 H 1 2.7 0.01 . 1 . . . . 90 ASN HB2 . 16306 1 972 . 1 1 89 89 ASN HB3 H 1 2.33 0.01 . 1 . . . . 90 ASN HB3 . 16306 1 973 . 1 1 89 89 ASN HD21 H 1 5.36 0.01 . 2 . . . . 90 ASN HD21 . 16306 1 974 . 1 1 89 89 ASN HD22 H 1 9.19 0.01 . 2 . . . . 90 ASN HD22 . 16306 1 975 . 1 1 89 89 ASN C C 13 178.0 0.3 . 1 . . . . 90 ASN C . 16306 1 976 . 1 1 89 89 ASN CA C 13 56.7 0.3 . 1 . . . . 90 ASN CA . 16306 1 977 . 1 1 89 89 ASN CB C 13 39.0 0.3 . 1 . . . . 90 ASN CB . 16306 1 978 . 1 1 89 89 ASN N N 15 115.6 0.1 . 1 . . . . 90 ASN N . 16306 1 979 . 1 1 89 89 ASN ND2 N 15 113.6 0.1 . 1 . . . . 90 ASN ND2 . 16306 1 980 . 1 1 90 90 LEU H H 1 7.69 0.01 . 1 . . . . 91 LEU H . 16306 1 981 . 1 1 90 90 LEU HA H 1 3.34 0.01 . 1 . . . . 91 LEU HA . 16306 1 982 . 1 1 90 90 LEU HB2 H 1 0.63 0.01 . 1 . . . . 91 LEU HB2 . 16306 1 983 . 1 1 90 90 LEU HB3 H 1 1.86 0.01 . 1 . . . . 91 LEU HB3 . 16306 1 984 . 1 1 90 90 LEU HD11 H 1 0.34 0.01 . 1 . . . . 91 LEU HD1 . 16306 1 985 . 1 1 90 90 LEU HD12 H 1 0.34 0.01 . 1 . . . . 91 LEU HD1 . 16306 1 986 . 1 1 90 90 LEU HD13 H 1 0.34 0.01 . 1 . . . . 91 LEU HD1 . 16306 1 987 . 1 1 90 90 LEU HD21 H 1 1.09 0.01 . 1 . . . . 91 LEU HD2 . 16306 1 988 . 1 1 90 90 LEU HD22 H 1 1.09 0.01 . 1 . . . . 91 LEU HD2 . 16306 1 989 . 1 1 90 90 LEU HD23 H 1 1.09 0.01 . 1 . . . . 91 LEU HD2 . 16306 1 990 . 1 1 90 90 LEU HG H 1 0.57 0.01 . 1 . . . . 91 LEU HG . 16306 1 991 . 1 1 90 90 LEU C C 13 177.1 0.3 . 1 . . . . 91 LEU C . 16306 1 992 . 1 1 90 90 LEU CA C 13 58.0 0.3 . 1 . . . . 91 LEU CA . 16306 1 993 . 1 1 90 90 LEU CB C 13 39.0 0.3 . 1 . . . . 91 LEU CB . 16306 1 994 . 1 1 90 90 LEU CD1 C 13 22.9 0.5 . 1 . . . . 91 LEU CD1 . 16306 1 995 . 1 1 90 90 LEU CD2 C 13 26.8 0.5 . 1 . . . . 91 LEU CD2 . 16306 1 996 . 1 1 90 90 LEU CG C 13 26.7 0.5 . 1 . . . . 91 LEU CG . 16306 1 997 . 1 1 90 90 LEU N N 15 125.1 0.1 . 1 . . . . 91 LEU N . 16306 1 998 . 1 1 91 91 VAL H H 1 7.84 0.01 . 1 . . . . 92 VAL H . 16306 1 999 . 1 1 91 91 VAL HA H 1 3.12 0.01 . 1 . . . . 92 VAL HA . 16306 1 1000 . 1 1 91 91 VAL HB H 1 2.06 0.01 . 1 . . . . 92 VAL HB . 16306 1 1001 . 1 1 91 91 VAL HG11 H 1 0.77 0.01 . 1 . . . . 92 VAL HG1 . 16306 1 1002 . 1 1 91 91 VAL HG12 H 1 0.77 0.01 . 1 . . . . 92 VAL HG1 . 16306 1 1003 . 1 1 91 91 VAL HG13 H 1 0.77 0.01 . 1 . . . . 92 VAL HG1 . 16306 1 1004 . 1 1 91 91 VAL HG21 H 1 0.77 0.01 . 1 . . . . 92 VAL HG2 . 16306 1 1005 . 1 1 91 91 VAL HG22 H 1 0.77 0.01 . 1 . . . . 92 VAL HG2 . 16306 1 1006 . 1 1 91 91 VAL HG23 H 1 0.77 0.01 . 1 . . . . 92 VAL HG2 . 16306 1 1007 . 1 1 91 91 VAL C C 13 177.9 0.3 . 1 . . . . 92 VAL C . 16306 1 1008 . 1 1 91 91 VAL CA C 13 68.4 0.3 . 1 . . . . 92 VAL CA . 16306 1 1009 . 1 1 91 91 VAL CB C 13 31.3 0.3 . 1 . . . . 92 VAL CB . 16306 1 1010 . 1 1 91 91 VAL CG1 C 13 20.7 0.5 . 1 . . . . 92 VAL CG1 . 16306 1 1011 . 1 1 91 91 VAL CG2 C 13 23.0 0.5 . 1 . . . . 92 VAL CG2 . 16306 1 1012 . 1 1 91 91 VAL N N 15 121.8 0.1 . 1 . . . . 92 VAL N . 16306 1 1013 . 1 1 92 92 LEU H H 1 8.53 0.01 . 1 . . . . 93 LEU H . 16306 1 1014 . 1 1 92 92 LEU HA H 1 4.1 0.01 . 1 . . . . 93 LEU HA . 16306 1 1015 . 1 1 92 92 LEU HB2 H 1 1.71 0.01 . 2 . . . . 93 LEU HB2 . 16306 1 1016 . 1 1 92 92 LEU HB3 H 1 1.45 0.01 . 2 . . . . 93 LEU HB3 . 16306 1 1017 . 1 1 92 92 LEU HD11 H 1 0.85 0.01 . 2 . . . . 93 LEU HD1 . 16306 1 1018 . 1 1 92 92 LEU HD12 H 1 0.85 0.01 . 2 . . . . 93 LEU HD1 . 16306 1 1019 . 1 1 92 92 LEU HD13 H 1 0.85 0.01 . 2 . . . . 93 LEU HD1 . 16306 1 1020 . 1 1 92 92 LEU HD21 H 1 0.85 0.01 . 2 . . . . 93 LEU HD2 . 16306 1 1021 . 1 1 92 92 LEU HD22 H 1 0.85 0.01 . 2 . . . . 93 LEU HD2 . 16306 1 1022 . 1 1 92 92 LEU HD23 H 1 0.85 0.01 . 2 . . . . 93 LEU HD2 . 16306 1 1023 . 1 1 92 92 LEU HG H 1 1.74 0.01 . 1 . . . . 93 LEU HG . 16306 1 1024 . 1 1 92 92 LEU C C 13 179.8 0.3 . 1 . . . . 93 LEU C . 16306 1 1025 . 1 1 92 92 LEU CA C 13 57.8 0.3 . 1 . . . . 93 LEU CA . 16306 1 1026 . 1 1 92 92 LEU CB C 13 41.9 0.3 . 1 . . . . 93 LEU CB . 16306 1 1027 . 1 1 92 92 LEU CD1 C 13 22.2 0.5 . 2 . . . . 93 LEU CD1 . 16306 1 1028 . 1 1 92 92 LEU CD2 C 13 25.0 0.5 . 2 . . . . 93 LEU CD2 . 16306 1 1029 . 1 1 92 92 LEU CG C 13 26.6 0.5 . 1 . . . . 93 LEU CG . 16306 1 1030 . 1 1 92 92 LEU N N 15 117.7 0.1 . 1 . . . . 93 LEU N . 16306 1 1031 . 1 1 93 93 THR H H 1 7.48 0.01 . 1 . . . . 94 THR H . 16306 1 1032 . 1 1 93 93 THR HA H 1 3.54 0.01 . 1 . . . . 94 THR HA . 16306 1 1033 . 1 1 93 93 THR HB H 1 4.55 0.01 . 1 . . . . 94 THR HB . 16306 1 1034 . 1 1 93 93 THR HG21 H 1 1.24 0.01 . 1 . . . . 94 THR HG2 . 16306 1 1035 . 1 1 93 93 THR HG22 H 1 1.24 0.01 . 1 . . . . 94 THR HG2 . 16306 1 1036 . 1 1 93 93 THR HG23 H 1 1.24 0.01 . 1 . . . . 94 THR HG2 . 16306 1 1037 . 1 1 93 93 THR C C 13 175.3 0.3 . 1 . . . . 94 THR C . 16306 1 1038 . 1 1 93 93 THR CA C 13 68.4 0.3 . 1 . . . . 94 THR CA . 16306 1 1039 . 1 1 93 93 THR CB C 13 68.4 0.3 . 1 . . . . 94 THR CB . 16306 1 1040 . 1 1 93 93 THR CG2 C 13 21.2 0.5 . 1 . . . . 94 THR CG2 . 16306 1 1041 . 1 1 93 93 THR N N 15 116.0 0.1 . 1 . . . . 94 THR N . 16306 1 1042 . 1 1 94 94 LEU H H 1 7.88 0.01 . 1 . . . . 95 LEU H . 16306 1 1043 . 1 1 94 94 LEU HA H 1 3.91 0.01 . 1 . . . . 95 LEU HA . 16306 1 1044 . 1 1 94 94 LEU HB2 H 1 1.9 0.01 . 2 . . . . 95 LEU HB2 . 16306 1 1045 . 1 1 94 94 LEU HB3 H 1 1.16 0.01 . 2 . . . . 95 LEU HB3 . 16306 1 1046 . 1 1 94 94 LEU HD11 H 1 0.77 0.01 . 2 . . . . 95 LEU HD1 . 16306 1 1047 . 1 1 94 94 LEU HD12 H 1 0.77 0.01 . 2 . . . . 95 LEU HD1 . 16306 1 1048 . 1 1 94 94 LEU HD13 H 1 0.77 0.01 . 2 . . . . 95 LEU HD1 . 16306 1 1049 . 1 1 94 94 LEU HD21 H 1 0.88 0.01 . 2 . . . . 95 LEU HD2 . 16306 1 1050 . 1 1 94 94 LEU HD22 H 1 0.88 0.01 . 2 . . . . 95 LEU HD2 . 16306 1 1051 . 1 1 94 94 LEU HD23 H 1 0.88 0.01 . 2 . . . . 95 LEU HD2 . 16306 1 1052 . 1 1 94 94 LEU HG H 1 2.07 0.01 . 1 . . . . 95 LEU HG . 16306 1 1053 . 1 1 94 94 LEU C C 13 179.2 0.3 . 1 . . . . 95 LEU C . 16306 1 1054 . 1 1 94 94 LEU CA C 13 57.8 0.3 . 1 . . . . 95 LEU CA . 16306 1 1055 . 1 1 94 94 LEU CB C 13 40.5 0.3 . 1 . . . . 95 LEU CB . 16306 1 1056 . 1 1 94 94 LEU CD1 C 13 26.2 0.5 . 2 . . . . 95 LEU CD1 . 16306 1 1057 . 1 1 94 94 LEU CD2 C 13 21.8 0.5 . 2 . . . . 95 LEU CD2 . 16306 1 1058 . 1 1 94 94 LEU CG C 13 26.8 0.5 . 1 . . . . 95 LEU CG . 16306 1 1059 . 1 1 94 94 LEU N N 15 118.4 0.1 . 1 . . . . 95 LEU N . 16306 1 1060 . 1 1 95 95 GLN H H 1 8.62 0.01 . 1 . . . . 96 GLN H . 16306 1 1061 . 1 1 95 95 GLN HA H 1 4.1 0.01 . 1 . . . . 96 GLN HA . 16306 1 1062 . 1 1 95 95 GLN HB2 H 1 2.29 0.01 . 2 . . . . 96 GLN HB2 . 16306 1 1063 . 1 1 95 95 GLN HB3 H 1 1.99 0.01 . 2 . . . . 96 GLN HB3 . 16306 1 1064 . 1 1 95 95 GLN HE21 H 1 7.32 0.01 . 2 . . . . 96 GLN HE21 . 16306 1 1065 . 1 1 95 95 GLN HE22 H 1 6.6 0.01 . 2 . . . . 96 GLN HE22 . 16306 1 1066 . 1 1 95 95 GLN HG2 H 1 2.6 0.01 . 2 . . . . 96 GLN HG2 . 16306 1 1067 . 1 1 95 95 GLN HG3 H 1 2.32 0.01 . 2 . . . . 96 GLN HG3 . 16306 1 1068 . 1 1 95 95 GLN C C 13 181.2 0.3 . 1 . . . . 96 GLN C . 16306 1 1069 . 1 1 95 95 GLN CA C 13 59.2 0.3 . 1 . . . . 96 GLN CA . 16306 1 1070 . 1 1 95 95 GLN CB C 13 28.3 0.3 . 1 . . . . 96 GLN CB . 16306 1 1071 . 1 1 95 95 GLN CG C 13 34.4 0.5 . 1 . . . . 96 GLN CG . 16306 1 1072 . 1 1 95 95 GLN N N 15 118.9 0.1 . 1 . . . . 96 GLN N . 16306 1 1073 . 1 1 95 95 GLN NE2 N 15 110.0 0.1 . 1 . . . . 96 GLN NE2 . 16306 1 1074 . 1 1 96 96 GLU H H 1 8.27 0.01 . 1 . . . . 97 GLU H . 16306 1 1075 . 1 1 96 96 GLU HA H 1 4.08 0.01 . 1 . . . . 97 GLU HA . 16306 1 1076 . 1 1 96 96 GLU HB2 H 1 2.25 0.01 . 1 . . . . 97 GLU HB2 . 16306 1 1077 . 1 1 96 96 GLU HB3 H 1 2.08 0.01 . 1 . . . . 97 GLU HB3 . 16306 1 1078 . 1 1 96 96 GLU HG2 H 1 2.28 0.01 . 2 . . . . 97 GLU HG2 . 16306 1 1079 . 1 1 96 96 GLU HG3 H 1 2.64 0.01 . 2 . . . . 97 GLU HG3 . 16306 1 1080 . 1 1 96 96 GLU C C 13 178.3 0.3 . 1 . . . . 97 GLU C . 16306 1 1081 . 1 1 96 96 GLU CA C 13 59.0 0.3 . 1 . . . . 97 GLU CA . 16306 1 1082 . 1 1 96 96 GLU CB C 13 29.3 0.3 . 1 . . . . 97 GLU CB . 16306 1 1083 . 1 1 96 96 GLU CG C 13 36.4 0.5 . 1 . . . . 97 GLU CG . 16306 1 1084 . 1 1 96 96 GLU N N 15 121.4 0.1 . 1 . . . . 97 GLU N . 16306 1 1085 . 1 1 97 97 LEU H H 1 7.45 0.01 . 1 . . . . 98 LEU H . 16306 1 1086 . 1 1 97 97 LEU HA H 1 4.36 0.01 . 1 . . . . 98 LEU HA . 16306 1 1087 . 1 1 97 97 LEU HB2 H 1 1.79 0.02 . 2 . . . . 98 LEU HB2 . 16306 1 1088 . 1 1 97 97 LEU HB3 H 1 1.79 0.02 . 2 . . . . 98 LEU HB3 . 16306 1 1089 . 1 1 97 97 LEU HD11 H 1 0.87 0.02 . 2 . . . . 98 LEU HD1 . 16306 1 1090 . 1 1 97 97 LEU HD12 H 1 0.87 0.02 . 2 . . . . 98 LEU HD1 . 16306 1 1091 . 1 1 97 97 LEU HD13 H 1 0.87 0.02 . 2 . . . . 98 LEU HD1 . 16306 1 1092 . 1 1 97 97 LEU HD21 H 1 0.88 0.02 . 2 . . . . 98 LEU HD2 . 16306 1 1093 . 1 1 97 97 LEU HD22 H 1 0.88 0.02 . 2 . . . . 98 LEU HD2 . 16306 1 1094 . 1 1 97 97 LEU HD23 H 1 0.88 0.02 . 2 . . . . 98 LEU HD2 . 16306 1 1095 . 1 1 97 97 LEU HG H 1 1.86 0.01 . 1 . . . . 98 LEU HG . 16306 1 1096 . 1 1 97 97 LEU C C 13 176.1 0.3 . 1 . . . . 98 LEU C . 16306 1 1097 . 1 1 97 97 LEU CA C 13 54.6 0.3 . 1 . . . . 98 LEU CA . 16306 1 1098 . 1 1 97 97 LEU CB C 13 41.9 0.3 . 1 . . . . 98 LEU CB . 16306 1 1099 . 1 1 97 97 LEU CD1 C 13 25.6 0.3 . 2 . . . . 98 LEU CD1 . 16306 1 1100 . 1 1 97 97 LEU CD2 C 13 22.5 0.3 . 2 . . . . 98 LEU CD2 . 16306 1 1101 . 1 1 97 97 LEU CG C 13 26.6 0.3 . 1 . . . . 98 LEU CG . 16306 1 1102 . 1 1 97 97 LEU N N 15 118.2 0.1 . 1 . . . . 98 LEU N . 16306 1 1103 . 1 1 98 98 ASN H H 1 8.09 0.01 . 1 . . . . 99 ASN H . 16306 1 1104 . 1 1 98 98 ASN HA H 1 4.36 0.01 . 1 . . . . 99 ASN HA . 16306 1 1105 . 1 1 98 98 ASN HB2 H 1 3.08 0.01 . 1 . . . . 99 ASN HB2 . 16306 1 1106 . 1 1 98 98 ASN HB3 H 1 2.81 0.01 . 1 . . . . 99 ASN HB3 . 16306 1 1107 . 1 1 98 98 ASN HD21 H 1 7.5 0.01 . 1 . . . . 99 ASN HD21 . 16306 1 1108 . 1 1 98 98 ASN HD22 H 1 6.78 0.01 . 1 . . . . 99 ASN HD22 . 16306 1 1109 . 1 1 98 98 ASN C C 13 174.8 0.3 . 1 . . . . 99 ASN C . 16306 1 1110 . 1 1 98 98 ASN CA C 13 54.4 0.3 . 1 . . . . 99 ASN CA . 16306 1 1111 . 1 1 98 98 ASN CB C 13 37.1 0.3 . 1 . . . . 99 ASN CB . 16306 1 1112 . 1 1 98 98 ASN N N 15 115.3 0.1 . 1 . . . . 99 ASN N . 16306 1 1113 . 1 1 98 98 ASN ND2 N 15 112.4 0.1 . 1 . . . . 99 ASN ND2 . 16306 1 1114 . 1 1 99 99 VAL H H 1 7.61 0.01 . 1 . . . . 100 VAL H . 16306 1 1115 . 1 1 99 99 VAL HA H 1 3.82 0.01 . 1 . . . . 100 VAL HA . 16306 1 1116 . 1 1 99 99 VAL HB H 1 1.74 0.01 . 1 . . . . 100 VAL HB . 16306 1 1117 . 1 1 99 99 VAL HG11 H 1 1.06 0.01 . 2 . . . . 100 VAL HG1 . 16306 1 1118 . 1 1 99 99 VAL HG12 H 1 1.06 0.01 . 2 . . . . 100 VAL HG1 . 16306 1 1119 . 1 1 99 99 VAL HG13 H 1 1.06 0.01 . 2 . . . . 100 VAL HG1 . 16306 1 1120 . 1 1 99 99 VAL HG21 H 1 0.97 0.01 . 2 . . . . 100 VAL HG2 . 16306 1 1121 . 1 1 99 99 VAL HG22 H 1 0.97 0.01 . 2 . . . . 100 VAL HG2 . 16306 1 1122 . 1 1 99 99 VAL HG23 H 1 0.97 0.01 . 2 . . . . 100 VAL HG2 . 16306 1 1123 . 1 1 99 99 VAL C C 13 175.1 0.3 . 1 . . . . 100 VAL C . 16306 1 1124 . 1 1 99 99 VAL CA C 13 63.0 0.3 . 1 . . . . 100 VAL CA . 16306 1 1125 . 1 1 99 99 VAL CB C 13 31.7 0.3 . 1 . . . . 100 VAL CB . 16306 1 1126 . 1 1 99 99 VAL CG1 C 13 22.3 0.5 . 2 . . . . 100 VAL CG1 . 16306 1 1127 . 1 1 99 99 VAL CG2 C 13 22.3 0.5 . 2 . . . . 100 VAL CG2 . 16306 1 1128 . 1 1 99 99 VAL N N 15 118.9 0.1 . 1 . . . . 100 VAL N . 16306 1 1129 . 1 1 100 100 SER H H 1 8.4 0.01 . 1 . . . . 101 SER H . 16306 1 1130 . 1 1 100 100 SER HA H 1 4.17 0.01 . 1 . . . . 101 SER HA . 16306 1 1131 . 1 1 100 100 SER HB2 H 1 4.11 0.01 . 2 . . . . 101 SER HB2 . 16306 1 1132 . 1 1 100 100 SER HB3 H 1 3.91 0.01 . 2 . . . . 101 SER HB3 . 16306 1 1133 . 1 1 100 100 SER C C 13 176.2 0.3 . 1 . . . . 101 SER C . 16306 1 1134 . 1 1 100 100 SER CA C 13 58.8 0.3 . 1 . . . . 101 SER CA . 16306 1 1135 . 1 1 100 100 SER CB C 13 64.2 0.3 . 1 . . . . 101 SER CB . 16306 1 1136 . 1 1 100 100 SER N N 15 120.1 0.1 . 1 . . . . 101 SER N . 16306 1 1137 . 1 1 101 101 GLN H H 1 8.9 0.01 . 1 . . . . 102 GLN H . 16306 1 1138 . 1 1 101 101 GLN HA H 1 3.67 0.01 . 1 . . . . 102 GLN HA . 16306 1 1139 . 1 1 101 101 GLN HB2 H 1 1.96 0.01 . 1 . . . . 102 GLN HB2 . 16306 1 1140 . 1 1 101 101 GLN HB3 H 1 2.24 0.01 . 1 . . . . 102 GLN HB3 . 16306 1 1141 . 1 1 101 101 GLN HE21 H 1 7.93 0.01 . 2 . . . . 102 GLN HE21 . 16306 1 1142 . 1 1 101 101 GLN HE22 H 1 6.55 0.01 . 2 . . . . 102 GLN HE22 . 16306 1 1143 . 1 1 101 101 GLN HG2 H 1 2.42 0.01 . 2 . . . . 102 GLN HG2 . 16306 1 1144 . 1 1 101 101 GLN HG3 H 1 2.25 0.01 . 2 . . . . 102 GLN HG3 . 16306 1 1145 . 1 1 101 101 GLN C C 13 176.6 0.3 . 1 . . . . 102 GLN C . 16306 1 1146 . 1 1 101 101 GLN CA C 13 58.3 0.3 . 1 . . . . 102 GLN CA . 16306 1 1147 . 1 1 101 101 GLN CB C 13 28.4 0.3 . 1 . . . . 102 GLN CB . 16306 1 1148 . 1 1 101 101 GLN CG C 13 33.3 0.5 . 1 . . . . 102 GLN CG . 16306 1 1149 . 1 1 101 101 GLN N N 15 125.6 0.1 . 1 . . . . 102 GLN N . 16306 1 1150 . 1 1 101 101 GLN NE2 N 15 115.3 0.1 . 1 . . . . 102 GLN NE2 . 16306 1 1151 . 1 1 102 102 ASP H H 1 8.38 0.01 . 1 . . . . 103 ASP H . 16306 1 1152 . 1 1 102 102 ASP HA H 1 4.29 0.01 . 1 . . . . 103 ASP HA . 16306 1 1153 . 1 1 102 102 ASP HB2 H 1 2.49 0.01 . 1 . . . . 103 ASP HB2 . 16306 1 1154 . 1 1 102 102 ASP HB3 H 1 2.67 0.01 . 1 . . . . 103 ASP HB3 . 16306 1 1155 . 1 1 102 102 ASP C C 13 178.9 0.3 . 1 . . . . 103 ASP C . 16306 1 1156 . 1 1 102 102 ASP CA C 13 56.9 0.3 . 1 . . . . 103 ASP CA . 16306 1 1157 . 1 1 102 102 ASP CB C 13 39.5 0.3 . 1 . . . . 103 ASP CB . 16306 1 1158 . 1 1 102 102 ASP N N 15 115.7 0.1 . 1 . . . . 103 ASP N . 16306 1 1159 . 1 1 103 103 LEU H H 1 7.28 0.01 . 1 . . . . 104 LEU H . 16306 1 1160 . 1 1 103 103 LEU HA H 1 4.18 0.01 . 1 . . . . 104 LEU HA . 16306 1 1161 . 1 1 103 103 LEU HB2 H 1 1.85 0.01 . 2 . . . . 104 LEU HB2 . 16306 1 1162 . 1 1 103 103 LEU HB3 H 1 1.4 0.01 . 2 . . . . 104 LEU HB3 . 16306 1 1163 . 1 1 103 103 LEU HD11 H 1 0.89 0.01 . 2 . . . . 104 LEU HD1 . 16306 1 1164 . 1 1 103 103 LEU HD12 H 1 0.89 0.01 . 2 . . . . 104 LEU HD1 . 16306 1 1165 . 1 1 103 103 LEU HD13 H 1 0.89 0.01 . 2 . . . . 104 LEU HD1 . 16306 1 1166 . 1 1 103 103 LEU HD21 H 1 0.85 0.01 . 2 . . . . 104 LEU HD2 . 16306 1 1167 . 1 1 103 103 LEU HD22 H 1 0.85 0.01 . 2 . . . . 104 LEU HD2 . 16306 1 1168 . 1 1 103 103 LEU HD23 H 1 0.85 0.01 . 2 . . . . 104 LEU HD2 . 16306 1 1169 . 1 1 103 103 LEU HG H 1 1.57 0.01 . 1 . . . . 104 LEU HG . 16306 1 1170 . 1 1 103 103 LEU C C 13 178.8 0.3 . 1 . . . . 104 LEU C . 16306 1 1171 . 1 1 103 103 LEU CA C 13 57.2 0.3 . 1 . . . . 104 LEU CA . 16306 1 1172 . 1 1 103 103 LEU CB C 13 41.4 0.3 . 1 . . . . 104 LEU CB . 16306 1 1173 . 1 1 103 103 LEU CD1 C 13 25.1 0.5 . 2 . . . . 104 LEU CD1 . 16306 1 1174 . 1 1 103 103 LEU CD2 C 13 24.0 0.5 . 2 . . . . 104 LEU CD2 . 16306 1 1175 . 1 1 103 103 LEU CG C 13 27.3 0.5 . 1 . . . . 104 LEU CG . 16306 1 1176 . 1 1 103 103 LEU N N 15 121.0 0.1 . 1 . . . . 104 LEU N . 16306 1 1177 . 1 1 104 104 ILE H H 1 7.68 0.01 . 1 . . . . 105 ILE H . 16306 1 1178 . 1 1 104 104 ILE HA H 1 3.18 0.01 . 1 . . . . 105 ILE HA . 16306 1 1179 . 1 1 104 104 ILE HB H 1 1.85 0.01 . 1 . . . . 105 ILE HB . 16306 1 1180 . 1 1 104 104 ILE HD11 H 1 0.65 0.01 . 1 . . . . 105 ILE HD1 . 16306 1 1181 . 1 1 104 104 ILE HD12 H 1 0.65 0.01 . 1 . . . . 105 ILE HD1 . 16306 1 1182 . 1 1 104 104 ILE HD13 H 1 0.65 0.01 . 1 . . . . 105 ILE HD1 . 16306 1 1183 . 1 1 104 104 ILE HG12 H 1 0.57 0.01 . 1 . . . . 105 ILE HG12 . 16306 1 1184 . 1 1 104 104 ILE HG13 H 1 1.65 0.01 . 1 . . . . 105 ILE HG13 . 16306 1 1185 . 1 1 104 104 ILE HG21 H 1 0.81 0.01 . 1 . . . . 105 ILE HG2 . 16306 1 1186 . 1 1 104 104 ILE HG22 H 1 0.81 0.01 . 1 . . . . 105 ILE HG2 . 16306 1 1187 . 1 1 104 104 ILE HG23 H 1 0.81 0.01 . 1 . . . . 105 ILE HG2 . 16306 1 1188 . 1 1 104 104 ILE C C 13 177.3 0.3 . 1 . . . . 105 ILE C . 16306 1 1189 . 1 1 104 104 ILE CA C 13 66.5 0.3 . 1 . . . . 105 ILE CA . 16306 1 1190 . 1 1 104 104 ILE CB C 13 37.1 0.3 . 1 . . . . 105 ILE CB . 16306 1 1191 . 1 1 104 104 ILE CD1 C 13 13.5 0.5 . 1 . . . . 105 ILE CD1 . 16306 1 1192 . 1 1 104 104 ILE CG1 C 13 29.3 0.5 . 1 . . . . 105 ILE CG1 . 16306 1 1193 . 1 1 104 104 ILE CG2 C 13 18.0 0.5 . 1 . . . . 105 ILE CG2 . 16306 1 1194 . 1 1 104 104 ILE N N 15 120.3 0.1 . 1 . . . . 105 ILE N . 16306 1 1195 . 1 1 105 105 ASP H H 1 8.72 0.01 . 1 . . . . 106 ASP H . 16306 1 1196 . 1 1 105 105 ASP HA H 1 4.22 0.01 . 1 . . . . 106 ASP HA . 16306 1 1197 . 1 1 105 105 ASP HB2 H 1 2.71 0.01 . 2 . . . . 106 ASP HB2 . 16306 1 1198 . 1 1 105 105 ASP HB3 H 1 2.57 0.01 . 2 . . . . 106 ASP HB3 . 16306 1 1199 . 1 1 105 105 ASP C C 13 179.3 0.3 . 1 . . . . 106 ASP C . 16306 1 1200 . 1 1 105 105 ASP CA C 13 57.4 0.3 . 1 . . . . 106 ASP CA . 16306 1 1201 . 1 1 105 105 ASP CB C 13 39.5 0.3 . 1 . . . . 106 ASP CB . 16306 1 1202 . 1 1 105 105 ASP N N 15 118.3 0.1 . 1 . . . . 106 ASP N . 16306 1 1203 . 1 1 106 106 GLU H H 1 7.27 0.01 . 1 . . . . 107 GLU H . 16306 1 1204 . 1 1 106 106 GLU HA H 1 3.97 0.01 . 1 . . . . 107 GLU HA . 16306 1 1205 . 1 1 106 106 GLU HB2 H 1 2.11 0.02 . 2 . . . . 107 GLU HB2 . 16306 1 1206 . 1 1 106 106 GLU HB3 H 1 2.11 0.02 . 2 . . . . 107 GLU HB3 . 16306 1 1207 . 1 1 106 106 GLU C C 13 178.6 0.3 . 1 . . . . 107 GLU C . 16306 1 1208 . 1 1 106 106 GLU CA C 13 59.8 0.3 . 1 . . . . 107 GLU CA . 16306 1 1209 . 1 1 106 106 GLU CB C 13 29.8 0.3 . 1 . . . . 107 GLU CB . 16306 1 1210 . 1 1 106 106 GLU N N 15 120.8 0.1 . 1 . . . . 107 GLU N . 16306 1 1211 . 1 1 107 107 VAL H H 1 7.85 0.01 . 1 . . . . 108 VAL H . 16306 1 1212 . 1 1 107 107 VAL HA H 1 3.65 0.01 . 1 . . . . 108 VAL HA . 16306 1 1213 . 1 1 107 107 VAL HB H 1 2.08 0.01 . 1 . . . . 108 VAL HB . 16306 1 1214 . 1 1 107 107 VAL HG11 H 1 0.47 0.01 . 1 . . . . 108 VAL HG1 . 16306 1 1215 . 1 1 107 107 VAL HG12 H 1 0.47 0.01 . 1 . . . . 108 VAL HG1 . 16306 1 1216 . 1 1 107 107 VAL HG13 H 1 0.47 0.01 . 1 . . . . 108 VAL HG1 . 16306 1 1217 . 1 1 107 107 VAL HG21 H 1 0.34 0.01 . 1 . . . . 108 VAL HG2 . 16306 1 1218 . 1 1 107 107 VAL HG22 H 1 0.34 0.01 . 1 . . . . 108 VAL HG2 . 16306 1 1219 . 1 1 107 107 VAL HG23 H 1 0.34 0.01 . 1 . . . . 108 VAL HG2 . 16306 1 1220 . 1 1 107 107 VAL C C 13 178.3 0.3 . 1 . . . . 108 VAL C . 16306 1 1221 . 1 1 107 107 VAL CA C 13 65.4 0.3 . 1 . . . . 108 VAL CA . 16306 1 1222 . 1 1 107 107 VAL CB C 13 31.3 0.3 . 1 . . . . 108 VAL CB . 16306 1 1223 . 1 1 107 107 VAL CG1 C 13 20.8 0.5 . 1 . . . . 108 VAL CG1 . 16306 1 1224 . 1 1 107 107 VAL CG2 C 13 22.1 0.5 . 1 . . . . 108 VAL CG2 . 16306 1 1225 . 1 1 107 107 VAL N N 15 121.1 0.1 . 1 . . . . 108 VAL N . 16306 1 1226 . 1 1 108 108 VAL H H 1 8.54 0.1 . 1 . . . . 109 VAL H . 16306 1 1227 . 1 1 108 108 VAL HA H 1 3.32 0.01 . 1 . . . . 109 VAL HA . 16306 1 1228 . 1 1 108 108 VAL HB H 1 2.05 0.01 . 1 . . . . 109 VAL HB . 16306 1 1229 . 1 1 108 108 VAL HG11 H 1 0.78 0.01 . 1 . . . . 109 VAL HG1 . 16306 1 1230 . 1 1 108 108 VAL HG12 H 1 0.78 0.01 . 1 . . . . 109 VAL HG1 . 16306 1 1231 . 1 1 108 108 VAL HG13 H 1 0.78 0.01 . 1 . . . . 109 VAL HG1 . 16306 1 1232 . 1 1 108 108 VAL HG21 H 1 0.89 0.01 . 1 . . . . 109 VAL HG2 . 16306 1 1233 . 1 1 108 108 VAL HG22 H 1 0.89 0.01 . 1 . . . . 109 VAL HG2 . 16306 1 1234 . 1 1 108 108 VAL HG23 H 1 0.89 0.01 . 1 . . . . 109 VAL HG2 . 16306 1 1235 . 1 1 108 108 VAL C C 13 179.2 0.3 . 1 . . . . 109 VAL C . 16306 1 1236 . 1 1 108 108 VAL CA C 13 66.8 0.3 . 1 . . . . 109 VAL CA . 16306 1 1237 . 1 1 108 108 VAL CB C 13 31.7 0.3 . 1 . . . . 109 VAL CB . 16306 1 1238 . 1 1 108 108 VAL CG1 C 13 21.1 0.5 . 1 . . . . 109 VAL CG1 . 16306 1 1239 . 1 1 108 108 VAL CG2 C 13 23.5 0.5 . 1 . . . . 109 VAL CG2 . 16306 1 1240 . 1 1 108 108 VAL N N 15 119.6 0.1 . 1 . . . . 109 VAL N . 16306 1 1241 . 1 1 109 109 THR H H 1 7.6 0.01 . 1 . . . . 110 THR H . 16306 1 1242 . 1 1 109 109 THR HA H 1 3.88 0.01 . 1 . . . . 110 THR HA . 16306 1 1243 . 1 1 109 109 THR HB H 1 4.29 0.01 . 1 . . . . 110 THR HB . 16306 1 1244 . 1 1 109 109 THR HG21 H 1 1.21 0.01 . 1 . . . . 110 THR HG2 . 16306 1 1245 . 1 1 109 109 THR HG22 H 1 1.21 0.01 . 1 . . . . 110 THR HG2 . 16306 1 1246 . 1 1 109 109 THR HG23 H 1 1.21 0.01 . 1 . . . . 110 THR HG2 . 16306 1 1247 . 1 1 109 109 THR C C 13 176.2 0.3 . 1 . . . . 110 THR C . 16306 1 1248 . 1 1 109 109 THR CA C 13 66.0 0.3 . 1 . . . . 110 THR CA . 16306 1 1249 . 1 1 109 109 THR CB C 13 69.0 0.3 . 1 . . . . 110 THR CB . 16306 1 1250 . 1 1 109 109 THR CG2 C 13 21.7 0.5 . 1 . . . . 110 THR CG2 . 16306 1 1251 . 1 1 109 109 THR N N 15 115.6 0.1 . 1 . . . . 110 THR N . 16306 1 1252 . 1 1 110 110 ILE H H 1 7.73 0.01 . 1 . . . . 111 ILE H . 16306 1 1253 . 1 1 110 110 ILE HA H 1 3.74 0.01 . 1 . . . . 111 ILE HA . 16306 1 1254 . 1 1 110 110 ILE HB H 1 2.04 0.01 . 1 . . . . 111 ILE HB . 16306 1 1255 . 1 1 110 110 ILE HD11 H 1 0.6 0.01 . 1 . . . . 111 ILE HD1 . 16306 1 1256 . 1 1 110 110 ILE HD12 H 1 0.6 0.01 . 1 . . . . 111 ILE HD1 . 16306 1 1257 . 1 1 110 110 ILE HD13 H 1 0.6 0.01 . 1 . . . . 111 ILE HD1 . 16306 1 1258 . 1 1 110 110 ILE HG12 H 1 1 0.01 . 1 . . . . 111 ILE HG12 . 16306 1 1259 . 1 1 110 110 ILE HG13 H 1 1.54 0.01 . 1 . . . . 111 ILE HG13 . 16306 1 1260 . 1 1 110 110 ILE HG21 H 1 0.51 0.01 . 1 . . . . 111 ILE HG2 . 16306 1 1261 . 1 1 110 110 ILE HG22 H 1 0.51 0.01 . 1 . . . . 111 ILE HG2 . 16306 1 1262 . 1 1 110 110 ILE HG23 H 1 0.51 0.01 . 1 . . . . 111 ILE HG2 . 16306 1 1263 . 1 1 110 110 ILE C C 13 179.8 0.3 . 1 . . . . 111 ILE C . 16306 1 1264 . 1 1 110 110 ILE CA C 13 64.7 0.3 . 1 . . . . 111 ILE CA . 16306 1 1265 . 1 1 110 110 ILE CB C 13 37.1 0.3 . 1 . . . . 111 ILE CB . 16306 1 1266 . 1 1 110 110 ILE CD1 C 13 12.0 0.5 . 1 . . . . 111 ILE CD1 . 16306 1 1267 . 1 1 110 110 ILE CG1 C 13 28.4 0.5 . 1 . . . . 111 ILE CG1 . 16306 1 1268 . 1 1 110 110 ILE CG2 C 13 18.5 0.5 . 1 . . . . 111 ILE CG2 . 16306 1 1269 . 1 1 110 110 ILE N N 15 122.8 0.1 . 1 . . . . 111 ILE N . 16306 1 1270 . 1 1 111 111 VAL H H 1 8.78 0.01 . 1 . . . . 112 VAL H . 16306 1 1271 . 1 1 111 111 VAL HA H 1 3.63 0.01 . 1 . . . . 112 VAL HA . 16306 1 1272 . 1 1 111 111 VAL HB H 1 1.78 0.01 . 1 . . . . 112 VAL HB . 16306 1 1273 . 1 1 111 111 VAL HG11 H 1 0.58 0.01 . 1 . . . . 112 VAL HG1 . 16306 1 1274 . 1 1 111 111 VAL HG12 H 1 0.58 0.01 . 1 . . . . 112 VAL HG1 . 16306 1 1275 . 1 1 111 111 VAL HG13 H 1 0.58 0.01 . 1 . . . . 112 VAL HG1 . 16306 1 1276 . 1 1 111 111 VAL HG21 H 1 0.65 0.01 . 1 . . . . 112 VAL HG2 . 16306 1 1277 . 1 1 111 111 VAL HG22 H 1 0.65 0.01 . 1 . . . . 112 VAL HG2 . 16306 1 1278 . 1 1 111 111 VAL HG23 H 1 0.65 0.01 . 1 . . . . 112 VAL HG2 . 16306 1 1279 . 1 1 111 111 VAL C C 13 174.9 0.3 . 1 . . . . 112 VAL C . 16306 1 1280 . 1 1 111 111 VAL CA C 13 65.1 0.3 . 1 . . . . 112 VAL CA . 16306 1 1281 . 1 1 111 111 VAL CB C 13 31.2 0.3 . 1 . . . . 112 VAL CB . 16306 1 1282 . 1 1 111 111 VAL CG1 C 13 23.4 0.5 . 1 . . . . 112 VAL CG1 . 16306 1 1283 . 1 1 111 111 VAL CG2 C 13 21.7 0.5 . 1 . . . . 112 VAL CG2 . 16306 1 1284 . 1 1 111 111 VAL N N 15 118.2 0.1 . 1 . . . . 112 VAL N . 16306 1 1285 . 1 1 112 112 GLY H H 1 7.39 0.01 . 1 . . . . 113 GLY H . 16306 1 1286 . 1 1 112 112 GLY HA2 H 1 4.35 0.01 . 2 . . . . 113 GLY HA2 . 16306 1 1287 . 1 1 112 112 GLY HA3 H 1 3.64 0.01 . 2 . . . . 113 GLY HA3 . 16306 1 1288 . 1 1 112 112 GLY C C 13 174.5 0.3 . 1 . . . . 113 GLY C . 16306 1 1289 . 1 1 112 112 GLY CA C 13 44.4 0.3 . 1 . . . . 113 GLY CA . 16306 1 1290 . 1 1 112 112 GLY N N 15 104.5 0.1 . 1 . . . . 113 GLY N . 16306 1 1291 . 1 1 113 113 SER H H 1 7.32 0.01 . 1 . . . . 114 SER H . 16306 1 1292 . 1 1 113 113 SER HA H 1 4.36 0.01 . 1 . . . . 114 SER HA . 16306 1 1293 . 1 1 113 113 SER HB2 H 1 4.42 0.01 . 2 . . . . 114 SER HB2 . 16306 1 1294 . 1 1 113 113 SER HB3 H 1 4.29 0.01 . 2 . . . . 114 SER HB3 . 16306 1 1295 . 1 1 113 113 SER C C 13 175.4 0.3 . 1 . . . . 114 SER C . 16306 1 1296 . 1 1 113 113 SER CA C 13 58.5 0.3 . 1 . . . . 114 SER CA . 16306 1 1297 . 1 1 113 113 SER CB C 13 64.1 0.3 . 1 . . . . 114 SER CB . 16306 1 1298 . 1 1 113 113 SER N N 15 116.6 0.1 . 1 . . . . 114 SER N . 16306 1 1299 . 1 1 114 114 VAL H H 1 8.63 0.01 . 1 . . . . 115 VAL H . 16306 1 1300 . 1 1 114 114 VAL HA H 1 3.77 0.01 . 1 . . . . 115 VAL HA . 16306 1 1301 . 1 1 114 114 VAL HB H 1 2.1 0.01 . 1 . . . . 115 VAL HB . 16306 1 1302 . 1 1 114 114 VAL HG11 H 1 1.02 0.01 . 1 . . . . 115 VAL HG1 . 16306 1 1303 . 1 1 114 114 VAL HG12 H 1 1.02 0.01 . 1 . . . . 115 VAL HG1 . 16306 1 1304 . 1 1 114 114 VAL HG13 H 1 1.02 0.01 . 1 . . . . 115 VAL HG1 . 16306 1 1305 . 1 1 114 114 VAL HG21 H 1 1.1 0.01 . 1 . . . . 115 VAL HG2 . 16306 1 1306 . 1 1 114 114 VAL HG22 H 1 1.1 0.01 . 1 . . . . 115 VAL HG2 . 16306 1 1307 . 1 1 114 114 VAL HG23 H 1 1.1 0.01 . 1 . . . . 115 VAL HG2 . 16306 1 1308 . 1 1 114 114 VAL C C 13 177.4 0.3 . 1 . . . . 115 VAL C . 16306 1 1309 . 1 1 114 114 VAL CA C 13 65.6 0.3 . 1 . . . . 115 VAL CA . 16306 1 1310 . 1 1 114 114 VAL CB C 13 32.2 0.3 . 1 . . . . 115 VAL CB . 16306 1 1311 . 1 1 114 114 VAL CG1 C 13 20.9 0.5 . 1 . . . . 115 VAL CG1 . 16306 1 1312 . 1 1 114 114 VAL CG2 C 13 21.9 0.5 . 1 . . . . 115 VAL CG2 . 16306 1 1313 . 1 1 114 114 VAL N N 15 125.0 0.1 . 1 . . . . 115 VAL N . 16306 1 1314 . 1 1 115 115 GLN H H 1 8.28 0.01 . 1 . . . . 116 GLN H . 16306 1 1315 . 1 1 115 115 GLN HA H 1 4.21 0.01 . 1 . . . . 116 GLN HA . 16306 1 1316 . 1 1 115 115 GLN HB2 H 1 2.34 0.01 . 2 . . . . 116 GLN HB2 . 16306 1 1317 . 1 1 115 115 GLN HB3 H 1 2.23 0.01 . 2 . . . . 116 GLN HB3 . 16306 1 1318 . 1 1 115 115 GLN HE21 H 1 8.42 0.01 . 2 . . . . 116 GLN HE21 . 16306 1 1319 . 1 1 115 115 GLN HE22 H 1 7.4 0.01 . 2 . . . . 116 GLN HE22 . 16306 1 1320 . 1 1 115 115 GLN HG2 H 1 2.63 0.01 . 2 . . . . 116 GLN HG2 . 16306 1 1321 . 1 1 115 115 GLN C C 13 177.7 0.3 . 1 . . . . 116 GLN C . 16306 1 1322 . 1 1 115 115 GLN CA C 13 59.7 0.3 . 1 . . . . 116 GLN CA . 16306 1 1323 . 1 1 115 115 GLN CB C 13 28.4 0.3 . 1 . . . . 116 GLN CB . 16306 1 1324 . 1 1 115 115 GLN CG C 13 33.8 0.5 . 1 . . . . 116 GLN CG . 16306 1 1325 . 1 1 115 115 GLN N N 15 119.3 0.1 . 1 . . . . 116 GLN N . 16306 1 1326 . 1 1 115 115 GLN NE2 N 15 116.3 0.1 . 1 . . . . 116 GLN NE2 . 16306 1 1327 . 1 1 116 116 HIS H H 1 8.15 0.01 . 1 . . . . 117 HIS H . 16306 1 1328 . 1 1 116 116 HIS HA H 1 5.07 0.01 . 1 . . . . 117 HIS HA . 16306 1 1329 . 1 1 116 116 HIS HB2 H 1 3.41 0.01 . 1 . . . . 117 HIS HB2 . 16306 1 1330 . 1 1 116 116 HIS HB3 H 1 3.12 0.01 . 1 . . . . 117 HIS HB3 . 16306 1 1331 . 1 1 116 116 HIS HD2 H 1 6.65 0.01 . 1 . . . . 117 HIS HD2 . 16306 1 1332 . 1 1 116 116 HIS HE1 H 1 7.07 0.01 . 1 . . . . 117 HIS HE1 . 16306 1 1333 . 1 1 116 116 HIS C C 13 177.6 0.3 . 1 . . . . 117 HIS C . 16306 1 1334 . 1 1 116 116 HIS CA C 13 59.8 0.3 . 1 . . . . 117 HIS CA . 16306 1 1335 . 1 1 116 116 HIS CB C 13 32.7 0.3 . 1 . . . . 117 HIS CB . 16306 1 1336 . 1 1 116 116 HIS CD2 C 13 121.2 0.4 . 1 . . . . 117 HIS CD2 . 16306 1 1337 . 1 1 116 116 HIS CE1 C 13 143.3 0.4 . 1 . . . . 117 HIS CE1 . 16306 1 1338 . 1 1 116 116 HIS N N 15 119.1 0.1 . 1 . . . . 117 HIS N . 16306 1 1339 . 1 1 117 117 ARG H H 1 7.88 0.01 . 1 . . . . 118 ARG H . 16306 1 1340 . 1 1 117 117 ARG HA H 1 3.45 0.01 . 1 . . . . 118 ARG HA . 16306 1 1341 . 1 1 117 117 ARG HB2 H 1 1.3 0.01 . 1 . . . . 118 ARG HB2 . 16306 1 1342 . 1 1 117 117 ARG HB3 H 1 1.47 0.01 . 1 . . . . 118 ARG HB3 . 16306 1 1343 . 1 1 117 117 ARG HD2 H 1 3.08 0.01 . 2 . . . . 118 ARG HD2 . 16306 1 1344 . 1 1 117 117 ARG HD3 H 1 2.73 0.01 . 2 . . . . 118 ARG HD3 . 16306 1 1345 . 1 1 117 117 ARG HE H 1 7.11 0.01 . 1 . . . . 118 ARG HE . 16306 1 1346 . 1 1 117 117 ARG HG2 H 1 0.71 0.01 . 2 . . . . 118 ARG HG2 . 16306 1 1347 . 1 1 117 117 ARG HG3 H 1 0.37 0.01 . 2 . . . . 118 ARG HG3 . 16306 1 1348 . 1 1 117 117 ARG C C 13 177.8 0.3 . 1 . . . . 118 ARG C . 16306 1 1349 . 1 1 117 117 ARG CA C 13 59.9 0.3 . 1 . . . . 118 ARG CA . 16306 1 1350 . 1 1 117 117 ARG CB C 13 30.3 0.3 . 1 . . . . 118 ARG CB . 16306 1 1351 . 1 1 117 117 ARG CD C 13 43.0 0.5 . 1 . . . . 118 ARG CD . 16306 1 1352 . 1 1 117 117 ARG CG C 13 28.4 0.5 . 1 . . . . 118 ARG CG . 16306 1 1353 . 1 1 117 117 ARG N N 15 118.0 0.1 . 1 . . . . 118 ARG N . 16306 1 1354 . 1 1 117 117 ARG NE N 15 83.4 0.1 . 1 . . . . 118 ARG NE . 16306 1 1355 . 1 1 118 118 ASN H H 1 8.65 0.01 . 1 . . . . 119 ASN H . 16306 1 1356 . 1 1 118 118 ASN HA H 1 4.58 0.01 . 1 . . . . 119 ASN HA . 16306 1 1357 . 1 1 118 118 ASN HB2 H 1 3.23 0.01 . 1 . . . . 119 ASN HB2 . 16306 1 1358 . 1 1 118 118 ASN HB3 H 1 2.95 0.01 . 1 . . . . 119 ASN HB3 . 16306 1 1359 . 1 1 118 118 ASN HD21 H 1 7.63 0.01 . 1 . . . . 119 ASN HD21 . 16306 1 1360 . 1 1 118 118 ASN HD22 H 1 6.84 0.01 . 1 . . . . 119 ASN HD22 . 16306 1 1361 . 1 1 118 118 ASN C C 13 177.9 0.3 . 1 . . . . 119 ASN C . 16306 1 1362 . 1 1 118 118 ASN CA C 13 55.9 0.3 . 1 . . . . 119 ASN CA . 16306 1 1363 . 1 1 118 118 ASN CB C 13 37.5 0.3 . 1 . . . . 119 ASN CB . 16306 1 1364 . 1 1 118 118 ASN N N 15 115.9 0.1 . 1 . . . . 119 ASN N . 16306 1 1365 . 1 1 118 118 ASN ND2 N 15 110.6 0.1 . 1 . . . . 119 ASN ND2 . 16306 1 1366 . 1 1 119 119 ASP H H 1 8.81 0.01 . 1 . . . . 120 ASP H . 16306 1 1367 . 1 1 119 119 ASP HA H 1 5.41 0.01 . 1 . . . . 120 ASP HA . 16306 1 1368 . 1 1 119 119 ASP HB2 H 1 3.67 0.01 . 1 . . . . 120 ASP HB2 . 16306 1 1369 . 1 1 119 119 ASP HB3 H 1 3.59 0.01 . 1 . . . . 120 ASP HB3 . 16306 1 1370 . 1 1 119 119 ASP C C 13 180.0 0.3 . 1 . . . . 120 ASP C . 16306 1 1371 . 1 1 119 119 ASP CA C 13 58.8 0.3 . 1 . . . . 120 ASP CA . 16306 1 1372 . 1 1 119 119 ASP CB C 13 41.9 0.3 . 1 . . . . 120 ASP CB . 16306 1 1373 . 1 1 119 119 ASP N N 15 120.3 0.1 . 1 . . . . 120 ASP N . 16306 1 1374 . 1 1 120 120 VAL H H 1 10.07 0.01 . 1 . . . . 121 VAL H . 16306 1 1375 . 1 1 120 120 VAL HA H 1 7.49 0.01 . 1 . . . . 121 VAL HA . 16306 1 1376 . 1 1 120 120 VAL HB H 1 3.61 0.01 . 1 . . . . 121 VAL HB . 16306 1 1377 . 1 1 120 120 VAL HG11 H 1 4.15 0.01 . 1 . . . . 121 VAL HG1 . 16306 1 1378 . 1 1 120 120 VAL HG12 H 1 4.15 0.01 . 1 . . . . 121 VAL HG1 . 16306 1 1379 . 1 1 120 120 VAL HG13 H 1 4.15 0.01 . 1 . . . . 121 VAL HG1 . 16306 1 1380 . 1 1 120 120 VAL HG21 H 1 3.78 0.01 . 1 . . . . 121 VAL HG2 . 16306 1 1381 . 1 1 120 120 VAL HG22 H 1 3.78 0.01 . 1 . . . . 121 VAL HG2 . 16306 1 1382 . 1 1 120 120 VAL HG23 H 1 3.78 0.01 . 1 . . . . 121 VAL HG2 . 16306 1 1383 . 1 1 120 120 VAL C C 13 178.3 0.3 . 1 . . . . 121 VAL C . 16306 1 1384 . 1 1 120 120 VAL CA C 13 70.8 0.3 . 1 . . . . 121 VAL CA . 16306 1 1385 . 1 1 120 120 VAL CB C 13 33.9 0.3 . 1 . . . . 121 VAL CB . 16306 1 1386 . 1 1 120 120 VAL CG1 C 13 24.6 0.3 . 1 . . . . 121 VAL CG1 . 16306 1 1387 . 1 1 120 120 VAL CG2 C 13 26.3 0.3 . 1 . . . . 121 VAL CG2 . 16306 1 1388 . 1 1 120 120 VAL N N 15 122.2 0.1 . 1 . . . . 121 VAL N . 16306 1 1389 . 1 1 121 121 LEU H H 1 8.91 0.01 . 1 . . . . 122 LEU H . 16306 1 1390 . 1 1 121 121 LEU HA H 1 5.17 0.01 . 1 . . . . 122 LEU HA . 16306 1 1391 . 1 1 121 121 LEU HB2 H 1 2.15 0.01 . 1 . . . . 122 LEU HB2 . 16306 1 1392 . 1 1 121 121 LEU HB3 H 1 1.98 0.01 . 1 . . . . 122 LEU HB3 . 16306 1 1393 . 1 1 121 121 LEU HD11 H 1 0.81 0.01 . 1 . . . . 122 LEU HD1 . 16306 1 1394 . 1 1 121 121 LEU HD12 H 1 0.81 0.01 . 1 . . . . 122 LEU HD1 . 16306 1 1395 . 1 1 121 121 LEU HD13 H 1 0.81 0.01 . 1 . . . . 122 LEU HD1 . 16306 1 1396 . 1 1 121 121 LEU HD21 H 1 1 0.01 . 1 . . . . 122 LEU HD2 . 16306 1 1397 . 1 1 121 121 LEU HD22 H 1 1 0.01 . 1 . . . . 122 LEU HD2 . 16306 1 1398 . 1 1 121 121 LEU HD23 H 1 1 0.01 . 1 . . . . 122 LEU HD2 . 16306 1 1399 . 1 1 121 121 LEU HG H 1 2.25 0.01 . 1 . . . . 122 LEU HG . 16306 1 1400 . 1 1 121 121 LEU C C 13 176.3 0.3 . 1 . . . . 122 LEU C . 16306 1 1401 . 1 1 121 121 LEU CA C 13 55.3 0.3 . 1 . . . . 122 LEU CA . 16306 1 1402 . 1 1 121 121 LEU CB C 13 39.9 0.3 . 1 . . . . 122 LEU CB . 16306 1 1403 . 1 1 121 121 LEU CD1 C 13 25.5 0.5 . 1 . . . . 122 LEU CD1 . 16306 1 1404 . 1 1 121 121 LEU CD2 C 13 22.7 0.5 . 1 . . . . 122 LEU CD2 . 16306 1 1405 . 1 1 121 121 LEU CG C 13 26.8 0.5 . 1 . . . . 122 LEU CG . 16306 1 1406 . 1 1 121 121 LEU N N 15 111.2 0.1 . 1 . . . . 122 LEU N . 16306 1 1407 . 1 1 122 122 ASN H H 1 9.16 0.01 . 1 . . . . 123 ASN H . 16306 1 1408 . 1 1 122 122 ASN HA H 1 4.78 0.01 . 1 . . . . 123 ASN HA . 16306 1 1409 . 1 1 122 122 ASN HB2 H 1 3.66 0.01 . 1 . . . . 123 ASN HB2 . 16306 1 1410 . 1 1 122 122 ASN HB3 H 1 3.7 0.01 . 1 . . . . 123 ASN HB3 . 16306 1 1411 . 1 1 122 122 ASN HD21 H 1 8.16 0.01 . 1 . . . . 123 ASN HD21 . 16306 1 1412 . 1 1 122 122 ASN HD22 H 1 8.43 0.01 . 1 . . . . 123 ASN HD22 . 16306 1 1413 . 1 1 122 122 ASN C C 13 174.4 0.3 . 1 . . . . 123 ASN C . 16306 1 1414 . 1 1 122 122 ASN CA C 13 55.0 0.3 . 1 . . . . 123 ASN CA . 16306 1 1415 . 1 1 122 122 ASN CB C 13 38.0 0.3 . 1 . . . . 123 ASN CB . 16306 1 1416 . 1 1 122 122 ASN N N 15 119.3 0.1 . 1 . . . . 123 ASN N . 16306 1 1417 . 1 1 122 122 ASN ND2 N 15 111.0 0.1 . 1 . . . . 123 ASN ND2 . 16306 1 1418 . 1 1 123 123 ARG H H 1 9.49 0.01 . 1 . . . . 124 ARG H . 16306 1 1419 . 1 1 123 123 ARG HA H 1 4.6 0.01 . 1 . . . . 124 ARG HA . 16306 1 1420 . 1 1 123 123 ARG HB2 H 1 1.85 0.01 . 2 . . . . 124 ARG HB2 . 16306 1 1421 . 1 1 123 123 ARG HB3 H 1 2.04 0.01 . 2 . . . . 124 ARG HB3 . 16306 1 1422 . 1 1 123 123 ARG HD2 H 1 3.27 0.02 . 2 . . . . 124 ARG HD2 . 16306 1 1423 . 1 1 123 123 ARG HD3 H 1 3.27 0.02 . 2 . . . . 124 ARG HD3 . 16306 1 1424 . 1 1 123 123 ARG HE H 1 7.24 0.02 . 1 . . . . 124 ARG HE . 16306 1 1425 . 1 1 123 123 ARG C C 13 181.7 0.3 . 1 . . . . 124 ARG C . 16306 1 1426 . 1 1 123 123 ARG CA C 13 57.4 0.3 . 1 . . . . 124 ARG CA . 16306 1 1427 . 1 1 123 123 ARG CB C 13 32.1 0.3 . 1 . . . . 124 ARG CB . 16306 1 1428 . 1 1 123 123 ARG N N 15 124.1 0.1 . 1 . . . . 124 ARG N . 16306 1 1429 . 1 1 123 123 ARG NE N 15 85.2 0.1 . 1 . . . . 124 ARG NE . 16306 1 1430 . 2 2 1 1 HEB HHA H 1 -2.30 0.05 . 1 . . . . 125 HEB HHA . 16306 1 1431 . 2 2 1 1 HEB HHB H 1 0.61 0.05 . 1 . . . . 125 HEB HHB . 16306 1 1432 . 2 2 1 1 HEB HHC H 1 1.06 0.05 . 1 . . . . 125 HEB HHC . 16306 1 1433 . 2 2 1 1 HEB HHD H 1 -1.26 0.05 . 1 . . . . 125 HEB HHD . 16306 1 1434 . 2 2 1 1 HEB HAB2 H 1 2.75 0.02 . 1 . . . . 125 HEB HAB2 . 16306 1 1435 . 2 2 1 1 HEB HAC H 1 6.67 0.02 . 1 . . . . 125 HEB HAC . 16306 1 1436 . 2 2 1 1 HEB HAA1 H 1 3.52 0.02 . 2 . . . . 125 HEB HAA1 . 16306 1 1437 . 2 2 1 1 HEB HAA2 H 1 2.63 0.02 . 2 . . . . 125 HEB HAA2 . 16306 1 1438 . 2 2 1 1 HEB HAD1 H 1 8.40 0.02 . 2 . . . . 125 HEB HAD1 . 16306 1 1439 . 2 2 1 1 HEB HAD2 H 1 7.75 0.02 . 2 . . . . 125 HEB HAD2 . 16306 1 1440 . 2 2 1 1 HEB HBA1 H 1 -0.11 0.02 . 2 . . . . 125 HEB HBA1 . 16306 1 1441 . 2 2 1 1 HEB HBA2 H 1 -0.57 0.02 . 2 . . . . 125 HEB HBA2 . 16306 1 1442 . 2 2 1 1 HEB HBB1 H 1 0.82 0.02 . 1 . . . . 125 HEB HBB . 16306 1 1443 . 2 2 1 1 HEB HBB2 H 1 0.82 0.02 . 1 . . . . 125 HEB HBB . 16306 1 1444 . 2 2 1 1 HEB HBB3 H 1 0.82 0.02 . 1 . . . . 125 HEB HBB . 16306 1 1445 . 2 2 1 1 HEB HBC1 H 1 -2.04 0.02 . 1 . . . . 125 HEB HBC1 . 16306 1 1446 . 2 2 1 1 HEB HBC2 H 1 -2.44 0.02 . 1 . . . . 125 HEB HBC2 . 16306 1 1447 . 2 2 1 1 HEB HBD1 H 1 0.46 0.02 . 2 . . . . 125 HEB HBD1 . 16306 1 1448 . 2 2 1 1 HEB HBD2 H 1 0.75 0.02 . 2 . . . . 125 HEB HBD2 . 16306 1 1449 . 2 2 1 1 HEB HMA1 H 1 13.27 0.02 . 1 . . . . 125 HEB HMA . 16306 1 1450 . 2 2 1 1 HEB HMA2 H 1 13.27 0.02 . 1 . . . . 125 HEB HMA . 16306 1 1451 . 2 2 1 1 HEB HMA3 H 1 13.27 0.02 . 1 . . . . 125 HEB HMA . 16306 1 1452 . 2 2 1 1 HEB HMB1 H 1 11.00 0.02 . 1 . . . . 125 HEB HMB . 16306 1 1453 . 2 2 1 1 HEB HMB2 H 1 11.00 0.02 . 1 . . . . 125 HEB HMB . 16306 1 1454 . 2 2 1 1 HEB HMB3 H 1 11.00 0.02 . 1 . . . . 125 HEB HMB . 16306 1 1455 . 2 2 1 1 HEB HMC1 H 1 12.05 0.02 . 1 . . . . 125 HEB HMC . 16306 1 1456 . 2 2 1 1 HEB HMC2 H 1 12.05 0.02 . 1 . . . . 125 HEB HMC . 16306 1 1457 . 2 2 1 1 HEB HMC3 H 1 12.05 0.02 . 1 . . . . 125 HEB HMC . 16306 1 1458 . 2 2 1 1 HEB HMD1 H 1 19.41 0.02 . 1 . . . . 125 HEB HMD . 16306 1 1459 . 2 2 1 1 HEB HMD2 H 1 19.41 0.02 . 1 . . . . 125 HEB HMD . 16306 1 1460 . 2 2 1 1 HEB HMD3 H 1 19.41 0.02 . 1 . . . . 125 HEB HMD . 16306 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 16306 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 24 '2D 1H-15N NOE' . . . 16306 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 LEU N N 15 . 1 1 3 3 LEU H H 1 0.689 0.033 . . . 4 LEU N . 4 LEU H 16306 1 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.766 0.023 . . . 6 GLU N . 6 GLU H 16306 1 3 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.751 0.003 . . . 7 LYS N . 7 LYS H 16306 1 4 . 1 1 7 7 LEU N N 15 . 1 1 7 7 LEU H H 1 0.777 0.006 . . . 8 LEU N . 8 LEU H 16306 1 5 . 1 1 8 8 GLY N N 15 . 1 1 8 8 GLY H H 1 0.775 0.016 . . . 9 GLY N . 9 GLY H 16306 1 6 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 0.724 0.013 . . . 10 GLY N . 10 GLY H 16306 1 7 . 1 1 10 10 ALA N N 15 . 1 1 10 10 ALA H H 1 0.789 0.010 . . . 11 ALA N . 11 ALA H 16306 1 8 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.787 0.021 . . . 13 ALA N . 13 ALA H 16306 1 9 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.788 0.012 . . . 14 VAL N . 14 VAL H 16306 1 10 . 1 1 14 14 ASP N N 15 . 1 1 14 14 ASP H H 1 0.793 0.018 . . . 15 ASP N . 15 ASP H 16306 1 11 . 1 1 15 15 LEU N N 15 . 1 1 15 15 LEU H H 1 0.787 0.014 . . . 16 LEU N . 16 LEU H 16306 1 12 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.776 0.011 . . . 17 ALA N . 17 ALA H 16306 1 13 . 1 1 17 17 VAL N N 15 . 1 1 17 17 VAL H H 1 0.819 0.022 . . . 18 VAL N . 18 VAL H 16306 1 14 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.801 0.007 . . . 19 GLU N . 19 GLU H 16306 1 15 . 1 1 20 20 PHE N N 15 . 1 1 20 20 PHE H H 1 0.790 0.013 . . . 21 PHE N . 21 PHE H 16306 1 16 . 1 1 21 21 TYR N N 15 . 1 1 21 21 TYR H H 1 0.817 0.023 . . . 22 TYR N . 22 TYR H 16306 1 17 . 1 1 22 22 GLY N N 15 . 1 1 22 22 GLY H H 1 0.830 0.005 . . . 23 GLY N . 23 GLY H 16306 1 18 . 1 1 23 23 LYS N N 15 . 1 1 23 23 LYS H H 1 0.796 0.008 . . . 24 LYS N . 24 LYS H 16306 1 19 . 1 1 24 24 VAL N N 15 . 1 1 24 24 VAL H H 1 0.815 0.014 . . . 25 VAL N . 25 VAL H 16306 1 20 . 1 1 25 25 LEU N N 15 . 1 1 25 25 LEU H H 1 0.794 0.008 . . . 26 LEU N . 26 LEU H 16306 1 21 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.819 0.018 . . . 27 ALA N . 27 ALA H 16306 1 22 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 0.803 0.030 . . . 28 ASP N . 28 ASP H 16306 1 23 . 1 1 28 28 GLU N N 15 . 1 1 28 28 GLU H H 1 0.808 0.018 . . . 29 GLU N . 29 GLU H 16306 1 24 . 1 1 29 29 ARG N N 15 . 1 1 29 29 ARG H H 1 0.818 0.015 . . . 30 ARG N . 30 ARG H 16306 1 25 . 1 1 30 30 VAL N N 15 . 1 1 30 30 VAL H H 1 0.804 0.031 . . . 31 VAL N . 31 VAL H 16306 1 26 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.819 0.005 . . . 32 ASN N . 32 ASN H 16306 1 27 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.787 0.014 . . . 33 ARG N . 33 ARG H 16306 1 28 . 1 1 33 33 PHE N N 15 . 1 1 33 33 PHE H H 1 0.812 0.014 . . . 34 PHE N . 34 PHE H 16306 1 29 . 1 1 35 35 VAL N N 15 . 1 1 35 35 VAL H H 1 0.753 0.020 . . . 36 VAL N . 36 VAL H 16306 1 30 . 1 1 36 36 ASN N N 15 . 1 1 36 36 ASN H H 1 0.747 0.024 . . . 37 ASN N . 37 ASN H 16306 1 31 . 1 1 37 37 THR N N 15 . 1 1 37 37 THR H H 1 0.718 0.012 . . . 38 THR N . 38 THR H 16306 1 32 . 1 1 38 38 ASP N N 15 . 1 1 38 38 ASP H H 1 0.717 0.014 . . . 39 ASP N . 39 ASP H 16306 1 33 . 1 1 39 39 MET N N 15 . 1 1 39 39 MET H H 1 0.756 0.011 . . . 40 MET N . 40 MET H 16306 1 34 . 1 1 40 40 ALA N N 15 . 1 1 40 40 ALA H H 1 0.760 0.014 . . . 41 ALA N . 41 ALA H 16306 1 35 . 1 1 41 41 LYS N N 15 . 1 1 41 41 LYS H H 1 0.757 0.018 . . . 42 LYS N . 42 LYS H 16306 1 36 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.789 0.016 . . . 43 GLN N . 43 GLN H 16306 1 37 . 1 1 45 45 HIS N N 15 . 1 1 45 45 HIS H H 1 0.825 0.008 . . . 46 HIS N . 46 HIS H 16306 1 38 . 1 1 46 46 GLN N N 15 . 1 1 46 46 GLN H H 1 0.798 0.043 . . . 47 GLN N . 47 GLN H 16306 1 39 . 1 1 47 47 LYS N N 15 . 1 1 47 47 LYS H H 1 0.811 0.026 . . . 48 LYS N . 48 LYS H 16306 1 40 . 1 1 48 48 ASP N N 15 . 1 1 48 48 ASP H H 1 0.821 0.009 . . . 49 ASP N . 49 ASP H 16306 1 41 . 1 1 50 50 MET N N 15 . 1 1 50 50 MET H H 1 0.809 0.011 . . . 51 MET N . 51 MET H 16306 1 42 . 1 1 51 51 THR N N 15 . 1 1 51 51 THR H H 1 0.806 0.016 . . . 52 THR N . 52 THR H 16306 1 43 . 1 1 52 52 TYR N N 15 . 1 1 52 52 TYR H H 1 0.827 0.005 . . . 53 TYR N . 53 TYR H 16306 1 44 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.818 0.023 . . . 54 ALA N . 54 ALA H 16306 1 45 . 1 1 54 54 PHE N N 15 . 1 1 54 54 PHE H H 1 0.796 0.028 . . . 55 PHE N . 55 PHE H 16306 1 46 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.747 0.015 . . . 56 GLY N . 56 GLY H 16306 1 47 . 1 1 57 57 THR N N 15 . 1 1 57 57 THR H H 1 0.721 0.013 . . . 58 THR N . 58 THR H 16306 1 48 . 1 1 58 58 ASP N N 15 . 1 1 58 58 ASP H H 1 0.769 0.011 . . . 59 ASP N . 59 ASP H 16306 1 49 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.703 0.039 . . . 60 ARG N . 60 ARG H 16306 1 50 . 1 1 66 66 ARG N N 15 . 1 1 66 66 ARG H H 1 0.836 0.014 . . . 67 ARG N . 67 ARG H 16306 1 51 . 1 1 67 67 ALA N N 15 . 1 1 67 67 ALA H H 1 0.811 0.019 . . . 68 ALA N . 68 ALA H 16306 1 52 . 1 1 68 68 ALA N N 15 . 1 1 68 68 ALA H H 1 0.808 0.024 . . . 69 ALA N . 69 ALA H 16306 1 53 . 1 1 70 70 GLN N N 15 . 1 1 70 70 GLN H H 1 0.812 0.012 . . . 71 GLN N . 71 GLN H 16306 1 54 . 1 1 73 73 VAL N N 15 . 1 1 73 73 VAL H H 1 0.795 0.022 . . . 74 VAL N . 74 VAL H 16306 1 55 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 0.795 0.012 . . . 75 GLU N . 75 GLU H 16306 1 56 . 1 1 75 75 ASN N N 15 . 1 1 75 75 ASN H H 1 0.807 0.015 . . . 76 ASN N . 76 ASN H 16306 1 57 . 1 1 76 76 ALA N N 15 . 1 1 76 76 ALA H H 1 0.789 0.005 . . . 77 ALA N . 77 ALA H 16306 1 58 . 1 1 77 77 GLY N N 15 . 1 1 77 77 GLY H H 1 0.796 0.016 . . . 78 GLY N . 78 GLY H 16306 1 59 . 1 1 78 78 LEU N N 15 . 1 1 78 78 LEU H H 1 0.822 0.026 . . . 79 LEU N . 79 LEU H 16306 1 60 . 1 1 79 79 THR N N 15 . 1 1 79 79 THR H H 1 0.821 0.014 . . . 80 THR N . 80 THR H 16306 1 61 . 1 1 80 80 ASP N N 15 . 1 1 80 80 ASP H H 1 0.817 0.018 . . . 81 ASP N . 81 ASP H 16306 1 62 . 1 1 81 81 VAL N N 15 . 1 1 81 81 VAL H H 1 0.824 0.024 . . . 82 VAL N . 82 VAL H 16306 1 63 . 1 1 82 82 HIS N N 15 . 1 1 82 82 HIS H H 1 0.828 0.036 . . . 83 HIS N . 83 HIS H 16306 1 64 . 1 1 83 83 PHE N N 15 . 1 1 83 83 PHE H H 1 0.824 0.024 . . . 84 PHE N . 84 PHE H 16306 1 65 . 1 1 85 85 ALA N N 15 . 1 1 85 85 ALA H H 1 0.832 0.022 . . . 86 ALA N . 86 ALA H 16306 1 66 . 1 1 87 87 ALA N N 15 . 1 1 87 87 ALA H H 1 0.800 0.023 . . . 88 ALA N . 88 ALA H 16306 1 67 . 1 1 90 90 LEU N N 15 . 1 1 90 90 LEU H H 1 0.828 0.009 . . . 91 LEU N . 91 LEU H 16306 1 68 . 1 1 91 91 VAL N N 15 . 1 1 91 91 VAL H H 1 0.833 0.019 . . . 92 VAL N . 92 VAL H 16306 1 69 . 1 1 93 93 THR N N 15 . 1 1 93 93 THR H H 1 0.825 0.012 . . . 94 THR N . 94 THR H 16306 1 70 . 1 1 94 94 LEU N N 15 . 1 1 94 94 LEU H H 1 0.827 0.012 . . . 95 LEU N . 95 LEU H 16306 1 71 . 1 1 95 95 GLN N N 15 . 1 1 95 95 GLN H H 1 0.809 0.012 . . . 96 GLN N . 96 GLN H 16306 1 72 . 1 1 96 96 GLU N N 15 . 1 1 96 96 GLU H H 1 0.818 0.019 . . . 97 GLU N . 97 GLU H 16306 1 73 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.791 0.015 . . . 98 LEU N . 98 LEU H 16306 1 74 . 1 1 98 98 ASN N N 15 . 1 1 98 98 ASN H H 1 0.786 0.012 . . . 99 ASN N . 99 ASN H 16306 1 75 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.808 0.009 . . . 100 VAL N . 100 VAL H 16306 1 76 . 1 1 101 101 GLN N N 15 . 1 1 101 101 GLN H H 1 0.810 0.004 . . . 102 GLN N . 102 GLN H 16306 1 77 . 1 1 102 102 ASP N N 15 . 1 1 102 102 ASP H H 1 0.797 0.018 . . . 103 ASP N . 103 ASP H 16306 1 78 . 1 1 104 104 ILE N N 15 . 1 1 104 104 ILE H H 1 0.789 0.015 . . . 105 ILE N . 105 ILE H 16306 1 79 . 1 1 105 105 ASP N N 15 . 1 1 105 105 ASP H H 1 0.815 0.025 . . . 106 ASP N . 106 ASP H 16306 1 80 . 1 1 106 106 GLU N N 15 . 1 1 106 106 GLU H H 1 0.808 0.010 . . . 107 GLU N . 107 GLU H 16306 1 81 . 1 1 107 107 VAL N N 15 . 1 1 107 107 VAL H H 1 0.797 0.027 . . . 108 VAL N . 108 VAL H 16306 1 82 . 1 1 110 110 ILE N N 15 . 1 1 110 110 ILE H H 1 0.809 0.012 . . . 111 ILE N . 111 ILE H 16306 1 83 . 1 1 111 111 VAL N N 15 . 1 1 111 111 VAL H H 1 0.799 0.022 . . . 112 VAL N . 112 VAL H 16306 1 84 . 1 1 112 112 GLY N N 15 . 1 1 112 112 GLY H H 1 0.780 0.004 . . . 113 GLY N . 113 GLY H 16306 1 85 . 1 1 113 113 SER N N 15 . 1 1 113 113 SER H H 1 0.776 0.019 . . . 114 SER N . 114 SER H 16306 1 86 . 1 1 114 114 VAL N N 15 . 1 1 114 114 VAL H H 1 0.757 0.009 . . . 115 VAL N . 115 VAL H 16306 1 87 . 1 1 115 115 GLN N N 15 . 1 1 115 115 GLN H H 1 0.768 0.010 . . . 116 GLN N . 116 GLN H 16306 1 88 . 1 1 118 118 ASN N N 15 . 1 1 118 118 ASN H H 1 0.805 0.014 . . . 119 ASN N . 119 ASN H 16306 1 89 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.813 0.015 . . . 120 ASP N . 120 ASP H 16306 1 90 . 1 1 120 120 VAL N N 15 . 1 1 120 120 VAL H H 1 0.809 0.011 . . . 121 VAL N . 121 VAL H 16306 1 91 . 1 1 121 121 LEU N N 15 . 1 1 121 121 LEU H H 1 0.805 0.010 . . . 122 LEU N . 122 LEU H 16306 1 92 . 1 1 122 122 ASN N N 15 . 1 1 122 122 ASN H H 1 0.817 0.024 . . . 123 ASN N . 123 ASN H 16306 1 93 . 1 1 123 123 ARG N N 15 . 1 1 123 123 ARG H H 1 0.808 0.034 . . . 124 ARG N . 124 ARG H 16306 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 16306 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 25 '2D 15N R1' . . . 16306 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 LEU N N 15 1.592 0.032 . . 4 LEU N 16306 1 2 . 1 1 5 5 GLU N N 15 1.608 0.004 . . 6 GLU N 16306 1 3 . 1 1 6 6 LYS N N 15 1.592 0.004 . . 7 LYS N 16306 1 4 . 1 1 7 7 LEU N N 15 1.585 0.007 . . 8 LEU N 16306 1 5 . 1 1 8 8 GLY N N 15 1.568 0.004 . . 9 GLY N 16306 1 6 . 1 1 9 9 GLY N N 15 1.452 0.003 . . 10 GLY N 16306 1 7 . 1 1 10 10 ALA N N 15 1.608 0.034 . . 11 ALA N 16306 1 8 . 1 1 11 11 ALA N N 15 1.567 0.037 . . 12 ALA N 16306 1 9 . 1 1 12 12 ALA N N 15 1.581 0.005 . . 13 ALA N 16306 1 10 . 1 1 13 13 VAL N N 15 1.600 0.003 . . 14 VAL N 16306 1 11 . 1 1 14 14 ASP N N 15 1.603 0.006 . . 15 ASP N 16306 1 12 . 1 1 15 15 LEU N N 15 1.612 0.003 . . 16 LEU N 16306 1 13 . 1 1 16 16 ALA N N 15 1.656 0.005 . . 17 ALA N 16306 1 14 . 1 1 17 17 VAL N N 15 1.612 0.006 . . 18 VAL N 16306 1 15 . 1 1 18 18 GLU N N 15 1.612 0.006 . . 19 GLU N 16306 1 16 . 1 1 20 20 PHE N N 15 1.655 0.007 . . 21 PHE N 16306 1 17 . 1 1 21 21 TYR N N 15 1.622 0.003 . . 22 TYR N 16306 1 18 . 1 1 22 22 GLY N N 15 1.637 0.006 . . 23 GLY N 16306 1 19 . 1 1 23 23 LYS N N 15 1.655 0.004 . . 24 LYS N 16306 1 20 . 1 1 24 24 VAL N N 15 1.592 0.007 . . 25 VAL N 16306 1 21 . 1 1 25 25 LEU N N 15 1.594 0.004 . . 26 LEU N 16306 1 22 . 1 1 26 26 ALA N N 15 1.598 0.003 . . 27 ALA N 16306 1 23 . 1 1 27 27 ASP N N 15 1.574 0.003 . . 28 ASP N 16306 1 24 . 1 1 28 28 GLU N N 15 1.581 0.007 . . 29 GLU N 16306 1 25 . 1 1 29 29 ARG N N 15 1.600 0.006 . . 30 ARG N 16306 1 26 . 1 1 30 30 VAL N N 15 1.615 0.004 . . 31 VAL N 16306 1 27 . 1 1 31 31 ASN N N 15 1.701 0.004 . . 32 ASN N 16306 1 28 . 1 1 32 32 ARG N N 15 1.733 0.004 . . 33 ARG N 16306 1 29 . 1 1 33 33 PHE N N 15 1.659 0.002 . . 34 PHE N 16306 1 30 . 1 1 34 34 PHE N N 15 1.643 0.005 . . 35 PHE N 16306 1 31 . 1 1 35 35 VAL N N 15 1.630 0.005 . . 36 VAL N 16306 1 32 . 1 1 36 36 ASN N N 15 1.697 0.019 . . 37 ASN N 16306 1 33 . 1 1 37 37 THR N N 15 1.614 0.007 . . 38 THR N 16306 1 34 . 1 1 38 38 ASP N N 15 1.630 0.029 . . 39 ASP N 16306 1 35 . 1 1 39 39 MET N N 15 1.585 0.031 . . 40 MET N 16306 1 36 . 1 1 40 40 ALA N N 15 1.652 0.010 . . 41 ALA N 16306 1 37 . 1 1 41 41 LYS N N 15 1.618 0.004 . . 42 LYS N 16306 1 38 . 1 1 42 42 GLN N N 15 1.739 0.003 . . 43 GLN N 16306 1 39 . 1 1 44 44 GLN N N 15 1.642 0.007 . . 45 GLN N 16306 1 40 . 1 1 45 45 HIS N N 15 1.689 0.003 . . 46 HIS N 16306 1 41 . 1 1 46 46 GLN N N 15 1.679 0.009 . . 47 GLN N 16306 1 42 . 1 1 47 47 LYS N N 15 1.650 0.009 . . 48 LYS N 16306 1 43 . 1 1 48 48 ASP N N 15 1.647 0.008 . . 49 ASP N 16306 1 44 . 1 1 50 50 MET N N 15 1.644 0.007 . . 51 MET N 16306 1 45 . 1 1 51 51 THR N N 15 1.640 0.004 . . 52 THR N 16306 1 46 . 1 1 52 52 TYR N N 15 1.701 0.006 . . 53 TYR N 16306 1 47 . 1 1 53 53 ALA N N 15 1.719 0.010 . . 54 ALA N 16306 1 48 . 1 1 54 54 PHE N N 15 1.601 0.012 . . 55 PHE N 16306 1 49 . 1 1 55 55 GLY N N 15 1.622 0.008 . . 56 GLY N 16306 1 50 . 1 1 56 56 GLY N N 15 1.717 0.009 . . 57 GLY N 16306 1 51 . 1 1 57 57 THR N N 15 1.585 0.014 . . 58 THR N 16306 1 52 . 1 1 58 58 ASP N N 15 1.614 0.030 . . 59 ASP N 16306 1 53 . 1 1 59 59 ARG N N 15 1.620 0.014 . . 60 ARG N 16306 1 54 . 1 1 66 66 ARG N N 15 1.708 0.013 . . 67 ARG N 16306 1 55 . 1 1 67 67 ALA N N 15 1.629 0.004 . . 68 ALA N 16306 1 56 . 1 1 68 68 ALA N N 15 1.610 0.003 . . 69 ALA N 16306 1 57 . 1 1 70 70 GLN N N 15 1.637 0.004 . . 71 GLN N 16306 1 58 . 1 1 72 72 LEU N N 15 1.601 0.006 . . 73 LEU N 16306 1 59 . 1 1 73 73 VAL N N 15 1.681 0.005 . . 74 VAL N 16306 1 60 . 1 1 74 74 GLU N N 15 1.647 0.006 . . 75 GLU N 16306 1 61 . 1 1 75 75 ASN N N 15 1.573 0.004 . . 76 ASN N 16306 1 62 . 1 1 76 76 ALA N N 15 1.498 0.004 . . 77 ALA N 16306 1 63 . 1 1 77 77 GLY N N 15 1.472 0.004 . . 78 GLY N 16306 1 64 . 1 1 78 78 LEU N N 15 1.646 0.005 . . 79 LEU N 16306 1 65 . 1 1 79 79 THR N N 15 1.567 0.005 . . 80 THR N 16306 1 66 . 1 1 80 80 ASP N N 15 1.579 0.004 . . 81 ASP N 16306 1 67 . 1 1 81 81 VAL N N 15 1.556 0.004 . . 82 VAL N 16306 1 68 . 1 1 82 82 HIS N N 15 1.619 0.007 . . 83 HIS N 16306 1 69 . 1 1 83 83 PHE N N 15 1.610 0.005 . . 84 PHE N 16306 1 70 . 1 1 85 85 ALA N N 15 1.570 0.005 . . 86 ALA N 16306 1 71 . 1 1 87 87 ALA N N 15 1.616 0.006 . . 88 ALA N 16306 1 72 . 1 1 90 90 LEU N N 15 1.639 0.005 . . 91 LEU N 16306 1 73 . 1 1 91 91 VAL N N 15 1.586 0.007 . . 92 VAL N 16306 1 74 . 1 1 93 93 THR N N 15 1.567 0.003 . . 94 THR N 16306 1 75 . 1 1 94 94 LEU N N 15 1.615 0.007 . . 95 LEU N 16306 1 76 . 1 1 95 95 GLN N N 15 1.578 0.005 . . 96 GLN N 16306 1 77 . 1 1 96 96 GLU N N 15 1.561 0.004 . . 97 GLU N 16306 1 78 . 1 1 97 97 LEU N N 15 1.508 0.003 . . 98 LEU N 16306 1 79 . 1 1 98 98 ASN N N 15 1.570 0.004 . . 99 ASN N 16306 1 80 . 1 1 99 99 VAL N N 15 1.581 0.005 . . 100 VAL N 16306 1 81 . 1 1 101 101 GLN N N 15 1.579 0.018 . . 102 GLN N 16306 1 82 . 1 1 102 102 ASP N N 15 1.568 0.004 . . 103 ASP N 16306 1 83 . 1 1 103 103 LEU N N 15 1.556 0.007 . . 104 LEU N 16306 1 84 . 1 1 104 104 ILE N N 15 1.533 0.004 . . 105 ILE N 16306 1 85 . 1 1 105 105 ASP N N 15 1.555 0.004 . . 106 ASP N 16306 1 86 . 1 1 106 106 GLU N N 15 1.553 0.005 . . 107 GLU N 16306 1 87 . 1 1 107 107 VAL N N 15 1.586 0.005 . . 108 VAL N 16306 1 88 . 1 1 108 108 VAL N N 15 1.593 0.004 . . 109 VAL N 16306 1 89 . 1 1 110 110 ILE N N 15 1.596 0.005 . . 111 ILE N 16306 1 90 . 1 1 111 111 VAL N N 15 1.599 0.004 . . 112 VAL N 16306 1 91 . 1 1 112 112 GLY N N 15 1.574 0.003 . . 113 GLY N 16306 1 92 . 1 1 113 113 SER N N 15 1.635 0.005 . . 114 SER N 16306 1 93 . 1 1 114 114 VAL N N 15 1.632 0.010 . . 115 VAL N 16306 1 94 . 1 1 115 115 GLN N N 15 1.611 0.004 . . 116 GLN N 16306 1 95 . 1 1 118 118 ASN N N 15 1.582 0.004 . . 119 ASN N 16306 1 96 . 1 1 119 119 ASP N N 15 1.561 0.004 . . 120 ASP N 16306 1 97 . 1 1 120 120 VAL N N 15 1.581 0.006 . . 121 VAL N 16306 1 98 . 1 1 121 121 LEU N N 15 1.583 0.003 . . 122 LEU N 16306 1 99 . 1 1 122 122 ASN N N 15 1.667 0.008 . . 123 ASN N 16306 1 100 . 1 1 123 123 ARG N N 15 1.590 0.006 . . 124 ARG N 16306 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 16306 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 26 '2D 15N R2' . . . 16306 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 LEU N N 15 9.205 0.120 . . . . 4 LEU N 16306 1 2 . 1 1 5 5 GLU N N 15 10.295 0.020 . . . . 6 GLU N 16306 1 3 . 1 1 6 6 LYS N N 15 14.418 0.039 . . . . 7 LYS N 16306 1 4 . 1 1 7 7 LEU N N 15 11.519 0.024 . . . . 8 LEU N 16306 1 5 . 1 1 8 8 GLY N N 15 9.117 0.263 . . . . 9 GLY N 16306 1 6 . 1 1 9 9 GLY N N 15 7.638 0.025 . . . . 10 GLY N 16306 1 7 . 1 1 10 10 ALA N N 15 12.848 0.107 . . . . 11 ALA N 16306 1 8 . 1 1 11 11 ALA N N 15 9.924 0.078 . . . . 12 ALA N 16306 1 9 . 1 1 12 12 ALA N N 15 9.177 0.035 . . . . 13 ALA N 16306 1 10 . 1 1 13 13 VAL N N 15 9.617 0.024 . . . . 14 VAL N 16306 1 11 . 1 1 14 14 ASP N N 15 9.943 0.037 . . . . 15 ASP N 16306 1 12 . 1 1 15 15 LEU N N 15 9.986 0.021 . . . . 16 LEU N 16306 1 13 . 1 1 16 16 ALA N N 15 9.729 0.025 . . . . 17 ALA N 16306 1 14 . 1 1 17 17 VAL N N 15 9.945 0.024 . . . . 18 VAL N 16306 1 15 . 1 1 18 18 GLU N N 15 10.061 0.025 . . . . 19 GLU N 16306 1 16 . 1 1 20 20 PHE N N 15 9.920 0.029 . . . . 21 PHE N 16306 1 17 . 1 1 21 21 TYR N N 15 10.132 0.019 . . . . 22 TYR N 16306 1 18 . 1 1 22 22 GLY N N 15 10.985 0.046 . . . . 23 GLY N 16306 1 19 . 1 1 23 23 LYS N N 15 9.731 0.032 . . . . 24 LYS N 16306 1 20 . 1 1 24 24 VAL N N 15 9.780 0.021 . . . . 25 VAL N 16306 1 21 . 1 1 25 25 LEU N N 15 10.088 0.026 . . . . 26 LEU N 16306 1 22 . 1 1 26 26 ALA N N 15 10.026 0.035 . . . . 27 ALA N 16306 1 23 . 1 1 27 27 ASP N N 15 8.937 0.027 . . . . 28 ASP N 16306 1 24 . 1 1 28 28 GLU N N 15 9.028 0.109 . . . . 29 GLU N 16306 1 25 . 1 1 29 29 ARG N N 15 10.366 0.033 . . . . 30 ARG N 16306 1 26 . 1 1 30 30 VAL N N 15 10.027 0.275 . . . . 31 VAL N 16306 1 27 . 1 1 31 31 ASN N N 15 9.410 0.026 . . . . 32 ASN N 16306 1 28 . 1 1 32 32 ARG N N 15 9.311 0.019 . . . . 33 ARG N 16306 1 29 . 1 1 33 33 PHE N N 15 9.620 0.016 . . . . 34 PHE N 16306 1 30 . 1 1 34 34 PHE N N 15 8.696 0.021 . . . . 35 PHE N 16306 1 31 . 1 1 35 35 VAL N N 15 10.089 0.022 . . . . 36 VAL N 16306 1 32 . 1 1 36 36 ASN N N 15 9.096 0.037 . . . . 37 ASN N 16306 1 33 . 1 1 37 37 THR N N 15 15.201 0.021 . . . . 38 THR N 16306 1 34 . 1 1 38 38 ASP N N 15 9.479 0.082 . . . . 39 ASP N 16306 1 35 . 1 1 39 39 MET N N 15 10.420 0.144 . . . . 40 MET N 16306 1 36 . 1 1 40 40 ALA N N 15 9.112 0.028 . . . . 41 ALA N 16306 1 37 . 1 1 41 41 LYS N N 15 9.210 0.037 . . . . 42 LYS N 16306 1 38 . 1 1 42 42 GLN N N 15 9.987 0.020 . . . . 43 GLN N 16306 1 39 . 1 1 45 45 HIS N N 15 10.103 0.024 . . . . 46 HIS N 16306 1 40 . 1 1 46 46 GLN N N 15 11.552 0.105 . . . . 47 GLN N 16306 1 41 . 1 1 47 47 LYS N N 15 9.668 0.034 . . . . 48 LYS N 16306 1 42 . 1 1 48 48 ASP N N 15 10.001 0.071 . . . . 49 ASP N 16306 1 43 . 1 1 50 50 MET N N 15 9.972 0.038 . . . . 51 MET N 16306 1 44 . 1 1 51 51 THR N N 15 11.756 0.038 . . . . 52 THR N 16306 1 45 . 1 1 52 52 TYR N N 15 11.645 0.059 . . . . 53 TYR N 16306 1 46 . 1 1 53 53 ALA N N 15 13.680 0.037 . . . . 54 ALA N 16306 1 47 . 1 1 54 54 PHE N N 15 9.091 0.106 . . . . 55 PHE N 16306 1 48 . 1 1 55 55 GLY N N 15 9.684 0.046 . . . . 56 GLY N 16306 1 49 . 1 1 56 56 GLY N N 15 26.894 0.137 . . . . 57 GLY N 16306 1 50 . 1 1 57 57 THR N N 15 10.866 0.136 . . . . 58 THR N 16306 1 51 . 1 1 58 58 ASP N N 15 9.773 0.125 . . . . 59 ASP N 16306 1 52 . 1 1 59 59 ARG N N 15 14.482 0.046 . . . . 60 ARG N 16306 1 53 . 1 1 66 66 ARG N N 15 14.195 0.191 . . . . 67 ARG N 16306 1 54 . 1 1 67 67 ALA N N 15 12.107 0.033 . . . . 68 ALA N 16306 1 55 . 1 1 68 68 ALA N N 15 9.636 0.025 . . . . 69 ALA N 16306 1 56 . 1 1 70 70 GLN N N 15 8.938 0.050 . . . . 71 GLN N 16306 1 57 . 1 1 72 72 LEU N N 15 9.628 0.034 . . . . 73 LEU N 16306 1 58 . 1 1 73 73 VAL N N 15 9.367 0.026 . . . . 74 VAL N 16306 1 59 . 1 1 74 74 GLU N N 15 9.823 0.045 . . . . 75 GLU N 16306 1 60 . 1 1 75 75 ASN N N 15 9.032 0.036 . . . . 76 ASN N 16306 1 61 . 1 1 76 76 ALA N N 15 8.623 0.035 . . . . 77 ALA N 16306 1 62 . 1 1 77 77 GLY N N 15 8.356 0.047 . . . . 78 GLY N 16306 1 63 . 1 1 78 78 LEU N N 15 9.415 0.039 . . . . 79 LEU N 16306 1 64 . 1 1 79 79 THR N N 15 9.335 0.061 . . . . 80 THR N 16306 1 65 . 1 1 80 80 ASP N N 15 9.766 0.036 . . . . 81 ASP N 16306 1 66 . 1 1 81 81 VAL N N 15 9.633 0.028 . . . . 82 VAL N 16306 1 67 . 1 1 82 82 HIS N N 15 10.061 0.016 . . . . 83 HIS N 16306 1 68 . 1 1 83 83 PHE N N 15 9.910 0.028 . . . . 84 PHE N 16306 1 69 . 1 1 85 85 ALA N N 15 10.385 0.032 . . . . 86 ALA N 16306 1 70 . 1 1 87 87 ALA N N 15 10.121 0.059 . . . . 88 ALA N 16306 1 71 . 1 1 90 90 LEU N N 15 9.815 0.091 . . . . 91 LEU N 16306 1 72 . 1 1 91 91 VAL N N 15 10.201 0.026 . . . . 92 VAL N 16306 1 73 . 1 1 93 93 THR N N 15 9.738 0.037 . . . . 94 THR N 16306 1 74 . 1 1 94 94 LEU N N 15 10.427 0.043 . . . . 95 LEU N 16306 1 75 . 1 1 95 95 GLN N N 15 10.369 0.029 . . . . 96 GLN N 16306 1 76 . 1 1 96 96 GLU N N 15 10.050 0.030 . . . . 97 GLU N 16306 1 77 . 1 1 97 97 LEU N N 15 9.328 0.021 . . . . 98 LEU N 16306 1 78 . 1 1 98 98 ASN N N 15 9.389 0.018 . . . . 99 ASN N 16306 1 79 . 1 1 99 99 VAL N N 15 11.259 0.074 . . . . 100 VAL N 16306 1 80 . 1 1 101 101 GLN N N 15 9.114 0.048 . . . . 102 GLN N 16306 1 81 . 1 1 102 102 ASP N N 15 9.486 0.019 . . . . 103 ASP N 16306 1 82 . 1 1 103 103 LEU N N 15 9.664 0.049 . . . . 104 LEU N 16306 1 83 . 1 1 104 104 ILE N N 15 9.983 0.037 . . . . 105 ILE N 16306 1 84 . 1 1 105 105 ASP N N 15 10.198 0.024 . . . . 106 ASP N 16306 1 85 . 1 1 106 106 GLU N N 15 9.829 0.041 . . . . 107 GLU N 16306 1 86 . 1 1 107 107 VAL N N 15 10.110 0.046 . . . . 108 VAL N 16306 1 87 . 1 1 108 108 VAL N N 15 10.315 0.022 . . . . 109 VAL N 16306 1 88 . 1 1 110 110 ILE N N 15 10.119 0.029 . . . . 111 ILE N 16306 1 89 . 1 1 111 111 VAL N N 15 11.452 0.024 . . . . 112 VAL N 16306 1 90 . 1 1 112 112 GLY N N 15 14.389 0.397 . . . . 113 GLY N 16306 1 91 . 1 1 113 113 SER N N 15 9.056 0.020 . . . . 114 SER N 16306 1 92 . 1 1 114 114 VAL N N 15 11.797 0.039 . . . . 115 VAL N 16306 1 93 . 1 1 115 115 GLN N N 15 11.041 0.039 . . . . 116 GLN N 16306 1 94 . 1 1 118 118 ASN N N 15 9.692 0.018 . . . . 119 ASN N 16306 1 95 . 1 1 119 119 ASP N N 15 9.789 0.013 . . . . 120 ASP N 16306 1 96 . 1 1 120 120 VAL N N 15 9.926 0.039 . . . . 121 VAL N 16306 1 97 . 1 1 121 121 LEU N N 15 9.211 0.029 . . . . 122 LEU N 16306 1 98 . 1 1 122 122 ASN N N 15 10.251 0.039 . . . . 123 ASN N 16306 1 99 . 1 1 123 123 ARG N N 15 9.798 0.053 . . . . 124 ARG N 16306 1 stop_ save_