data_5505 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5505 _Entry.Title ; Backbone Dynamics of Reduced Plastocyanin from the Cyanobacterium Anabaena variabilis: Regions Involved in Electron Transfer have Enhanched Mobility ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-08-22 _Entry.Accession_date 2002-08-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Lixin Ma . . . 5505 2 Mathias Hass . 'A. S.' . 5505 3 Nanna Rasmussen . . . 5505 4 Soren Kristensen . M. . 5505 5 Jens Ulstrup . . . 5505 6 Jens Led . J. . 5505 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5505 heteronucl_T1_relaxation 1 5505 heteronucl_T2_relaxation 1 5505 heteronucl_NOEs 1 5505 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 673 5505 '13C chemical shifts' 429 5505 '15N chemical shifts' 104 5505 'T1 relaxation values' 163 5505 'T2 relaxation values' 163 5505 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-10-30 2002-08-22 update BMRB 'delete outlier of 52 SER HG 0.0' 5505 1 . . 2011-08-10 2002-08-22 update BMRB 'corrections made to residue names in the T1 save frame' 5505 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5858 'Relaxation data over large pH range' 5505 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5505 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22413164 _Citation.DOI . _Citation.PubMed_ID 12525159 _Citation.Full_citation . _Citation.Title ; Backbone Dynamics of Reduced Plastocyanin from the Cyanobacterium Anabaena variabilis: Regions Involved in Electron Transfer have Enhanched Mobility ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 42 _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 320 _Citation.Page_last 330 _Citation.Year 2003 _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 Lixin Ma . . . 5505 1 2 Mathias Hass . A.S. . 5505 1 3 Nanna Vierick . . . 5505 1 4 Soren Kristensen . M. . 5505 1 5 Jens Ulstrup . . . 5505 1 6 Jens Led . J. . 5505 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'A.v. PCu' 5505 1 'chemical shift' 5505 1 NMR 5505 1 relaxation 5505 1 dynamics 5505 1 'electron transfer' 5505 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5505 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8679527 _Citation.Full_citation ; U. Badsberg, A. M. M. Jorgensen, H. Gesmar, J. J. Led, J. M. Hammerstad-Petersen, L. L. Jespersen, J. Ulstrup Solution Structure of Reduced Plastocyanin from the Blue-Green Alga Anabaene Variabilis Biochem J. 35, 7021-7031 (1996) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5505 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; L. Ma, J. J. Led. Detrmination by High Field NMR Spectroscopy of the Longitudinal Electron Relaxation Rate in Cu(II) Plastocyanin from Anabaena variabilis. J. Am. Chem. Soc. 122,7823-7824 (2000) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 5505 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; L. Ma, A. M. M. Jorgensen, G. O. Sorensen, J. Ulstrup, J. J. Led Elucidation of the Paramagnetic R1 Relaxation of Heteronuclei and Protons in Cu(II) Plastocyanin from Anabaena variabilis. J. A. Chem. Soc. 122, 9473-9485 (2000) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 5505 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11330808 _Citation.Full_citation ; L. Ma, E. Philipp, J. J. Led. Determination of the Electron Self-Exchange Rates of Blue Copper Proteins by Super-WEFT NMR Spectroscopy. J. Biomol. NMR 19, 199-208 (2001) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_ref_5 _Citation.Sf_category citations _Citation.Sf_framecode ref_5 _Citation.Entry_ID 5505 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; M. R. Jensen, D. F. Hansen, J. J. Led A General Method for Determining the Electron Self-Exchange Rates of Blue Copper proteins by longitudinal NMR Relaxation. J. Am. Chem. Soc. 124, 4093-4096 (2002) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_A_v_PCu_II _Assembly.Sf_category assembly _Assembly.Sf_framecode system_A_v_PCu_II _Assembly.Entry_ID 5505 _Assembly.ID 1 _Assembly.Name 'Cu (II) Plastocyanin from Anabaena Variabilis' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5505 1 stop_ 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 Plastocyanin 1 $Plastocyanin . . . native . . . . . 5505 1 2 'COPPER (I) ION' 2 $entity_CU1 . . . native . . . . . 5505 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 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 CYS 89 89 SG . . . . . . . . . . 5505 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Cu (II) Plastocyanin from Anabaena Variabilis' system 5505 1 A.v.PCu(II) abbreviation 5505 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Plastocyanin _Entity.Sf_category entity _Entity.Sf_framecode Plastocyanin _Entity.Entry_ID 5505 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cu(II) Plastocyanin from Anabeana Variabilis' _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 ; ETYTVKLGSDKGLLVFEPAK LTIKPGDTVEFLNNKVPPHN VVFDAALNPAKSADLAKSLS HKQLLMSPGQSTSTTFPADA PAGEYTFYCEPHRGAGMVGK ITVAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 4738 . P_peptide . . . . . 100.00 105 100.00 100.00 1.64e-69 . . . . 5505 1 2 no BMRB 5858 . plastocyanin . . . . . 100.00 106 100.00 100.00 1.36e-69 . . . . 5505 1 3 no PDB 1FA4 . "Elucidation Of The Paramagnetic Relaxation Of Heteronuclei And Protons In Cu(Ii) Plastocyanin From Anabaena Variabilis" . . . . . 100.00 105 100.00 100.00 1.64e-69 . . . . 5505 1 4 no PDB 1NIN . "Plastocyanin From Anabaena Variabilis, Nmr, 20 Structures" . . . . . 100.00 105 100.00 100.00 1.64e-69 . . . . 5505 1 5 no PDB 1TU2 . "The Complex Of Nostoc Cytochrome F And Plastocyanin Determin With Paramagnetic Nmr. Based On The Structures Of Cytochrome F And" . . . . . 100.00 105 100.00 100.00 1.64e-69 . . . . 5505 1 6 no PDB 2CJ3 . "Crystal Structure Of Plastocyanin From A Cyanobacterium, Anabaena Variabilis" . . . . . 100.00 105 100.00 100.00 1.64e-69 . . . . 5505 1 7 no PDB 2GIM . "1.6 Angstrom Structure Of Plastocyanin From Anabaena Variabilis" . . . . . 100.00 106 100.00 100.00 1.36e-69 . . . . 5505 1 8 no DBJ BAB77782 . "plastocyanin precursor [Nostoc sp. PCC 7120]" . . . . . 100.00 139 100.00 100.00 2.63e-70 . . . . 5505 1 9 no EMBL CAA05338 . "plastocyanin [Nostoc sp. PCC 7119]" . . . . . 100.00 139 100.00 100.00 2.63e-70 . . . . 5505 1 10 no EMBL CAA32527 . "unnamed protein product [Anabaena variabilis ATCC 29413]" . . . . . 99.05 139 97.12 99.04 7.53e-68 . . . . 5505 1 11 no GB AAA59364 . "plastocyanin precursor [Anabaena sp.]" . . . . . 100.00 139 100.00 100.00 2.63e-70 . . . . 5505 1 12 no GB ABA22358 . "Blue (type 1) copper domain protein [Anabaena variabilis ATCC 29413]" . . . . . 99.05 139 97.12 99.04 7.53e-68 . . . . 5505 1 13 no PIR CUAI . "plastocyanin - Anabaena variabilis" . . . . . 100.00 105 100.00 100.00 1.64e-69 . . . . 5505 1 14 no PIR S06999 . "plastocyanin precursor - Anabaena sp. (PCC 7937)" . . . . . 99.05 139 97.12 99.04 7.53e-68 . . . . 5505 1 15 no REF NP_484302 . "plastocyanin [Nostoc sp. PCC 7120]" . . . . . 100.00 139 100.00 100.00 2.63e-70 . . . . 5505 1 16 no REF WP_010994435 . "plasmid stabilization protein [Nostoc sp. PCC 7120]" . . . . . 100.00 139 100.00 100.00 2.63e-70 . . . . 5505 1 17 no REF WP_011319499 . "plasmid stabilization protein [Anabaena variabilis]" . . . . . 99.05 139 97.12 99.04 7.53e-68 . . . . 5505 1 18 no REF YP_323253 . "plastocyanin [Anabaena variabilis ATCC 29413]" . . . . . 99.05 139 97.12 99.04 7.53e-68 . . . . 5505 1 19 no SP O52830 . "RecName: Full=Plastocyanin; Flags: Precursor [Nostoc sp. PCC 7119]" . . . . . 100.00 139 100.00 100.00 2.63e-70 . . . . 5505 1 20 no SP P0C178 . "RecName: Full=Plastocyanin [Anabaena variabilis]" . . . . . 100.00 105 100.00 100.00 1.64e-69 . . . . 5505 1 21 no SP P46444 . "RecName: Full=Plastocyanin; Flags: Precursor [Nostoc sp. PCC 7120]" . . . . . 100.00 139 100.00 100.00 2.63e-70 . . . . 5505 1 22 no SP Q3M9H8 . "RecName: Full=Plastocyanin; Flags: Precursor [Anabaena variabilis ATCC 29413]" . . . . . 99.05 139 97.12 99.04 7.53e-68 . . . . 5505 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cu(II) Plastocyanin from Anabeana Variabilis' common 5505 1 'A. v. PCu(II)' abbreviation 5505 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 . GLU . 5505 1 2 . THR . 5505 1 3 . TYR . 5505 1 4 . THR . 5505 1 5 . VAL . 5505 1 6 . LYS . 5505 1 7 . LEU . 5505 1 8 . GLY . 5505 1 9 . SER . 5505 1 10 . ASP . 5505 1 11 . LYS . 5505 1 12 . GLY . 5505 1 13 . LEU . 5505 1 14 . LEU . 5505 1 15 . VAL . 5505 1 16 . PHE . 5505 1 17 . GLU . 5505 1 18 . PRO . 5505 1 19 . ALA . 5505 1 20 . LYS . 5505 1 21 . LEU . 5505 1 22 . THR . 5505 1 23 . ILE . 5505 1 24 . LYS . 5505 1 25 . PRO . 5505 1 26 . GLY . 5505 1 27 . ASP . 5505 1 28 . THR . 5505 1 29 . VAL . 5505 1 30 . GLU . 5505 1 31 . PHE . 5505 1 32 . LEU . 5505 1 33 . ASN . 5505 1 34 . ASN . 5505 1 35 . LYS . 5505 1 36 . VAL . 5505 1 37 . PRO . 5505 1 38 . PRO . 5505 1 39 . HIS . 5505 1 40 . ASN . 5505 1 41 . VAL . 5505 1 42 . VAL . 5505 1 43 . PHE . 5505 1 44 . ASP . 5505 1 45 . ALA . 5505 1 46 . ALA . 5505 1 47 . LEU . 5505 1 48 . ASN . 5505 1 49 . PRO . 5505 1 50 . ALA . 5505 1 51 . LYS . 5505 1 52 . SER . 5505 1 53 . ALA . 5505 1 54 . ASP . 5505 1 55 . LEU . 5505 1 56 . ALA . 5505 1 57 . LYS . 5505 1 58 . SER . 5505 1 59 . LEU . 5505 1 60 . SER . 5505 1 61 . HIS . 5505 1 62 . LYS . 5505 1 63 . GLN . 5505 1 64 . LEU . 5505 1 65 . LEU . 5505 1 66 . MET . 5505 1 67 . SER . 5505 1 68 . PRO . 5505 1 69 . GLY . 5505 1 70 . GLN . 5505 1 71 . SER . 5505 1 72 . THR . 5505 1 73 . SER . 5505 1 74 . THR . 5505 1 75 . THR . 5505 1 76 . PHE . 5505 1 77 . PRO . 5505 1 78 . ALA . 5505 1 79 . ASP . 5505 1 80 . ALA . 5505 1 81 . PRO . 5505 1 82 . ALA . 5505 1 83 . GLY . 5505 1 84 . GLU . 5505 1 85 . TYR . 5505 1 86 . THR . 5505 1 87 . PHE . 5505 1 88 . TYR . 5505 1 89 . CYS . 5505 1 90 . GLU . 5505 1 91 . PRO . 5505 1 92 . HIS . 5505 1 93 . ARG . 5505 1 94 . GLY . 5505 1 95 . ALA . 5505 1 96 . GLY . 5505 1 97 . MET . 5505 1 98 . VAL . 5505 1 99 . GLY . 5505 1 100 . LYS . 5505 1 101 . ILE . 5505 1 102 . THR . 5505 1 103 . VAL . 5505 1 104 . ALA . 5505 1 105 . GLY . 5505 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 . GLU 1 1 5505 1 . THR 2 2 5505 1 . TYR 3 3 5505 1 . THR 4 4 5505 1 . VAL 5 5 5505 1 . LYS 6 6 5505 1 . LEU 7 7 5505 1 . GLY 8 8 5505 1 . SER 9 9 5505 1 . ASP 10 10 5505 1 . LYS 11 11 5505 1 . GLY 12 12 5505 1 . LEU 13 13 5505 1 . LEU 14 14 5505 1 . VAL 15 15 5505 1 . PHE 16 16 5505 1 . GLU 17 17 5505 1 . PRO 18 18 5505 1 . ALA 19 19 5505 1 . LYS 20 20 5505 1 . LEU 21 21 5505 1 . THR 22 22 5505 1 . ILE 23 23 5505 1 . LYS 24 24 5505 1 . PRO 25 25 5505 1 . GLY 26 26 5505 1 . ASP 27 27 5505 1 . THR 28 28 5505 1 . VAL 29 29 5505 1 . GLU 30 30 5505 1 . PHE 31 31 5505 1 . LEU 32 32 5505 1 . ASN 33 33 5505 1 . ASN 34 34 5505 1 . LYS 35 35 5505 1 . VAL 36 36 5505 1 . PRO 37 37 5505 1 . PRO 38 38 5505 1 . HIS 39 39 5505 1 . ASN 40 40 5505 1 . VAL 41 41 5505 1 . VAL 42 42 5505 1 . PHE 43 43 5505 1 . ASP 44 44 5505 1 . ALA 45 45 5505 1 . ALA 46 46 5505 1 . LEU 47 47 5505 1 . ASN 48 48 5505 1 . PRO 49 49 5505 1 . ALA 50 50 5505 1 . LYS 51 51 5505 1 . SER 52 52 5505 1 . ALA 53 53 5505 1 . ASP 54 54 5505 1 . LEU 55 55 5505 1 . ALA 56 56 5505 1 . LYS 57 57 5505 1 . SER 58 58 5505 1 . LEU 59 59 5505 1 . SER 60 60 5505 1 . HIS 61 61 5505 1 . LYS 62 62 5505 1 . GLN 63 63 5505 1 . LEU 64 64 5505 1 . LEU 65 65 5505 1 . MET 66 66 5505 1 . SER 67 67 5505 1 . PRO 68 68 5505 1 . GLY 69 69 5505 1 . GLN 70 70 5505 1 . SER 71 71 5505 1 . THR 72 72 5505 1 . SER 73 73 5505 1 . THR 74 74 5505 1 . THR 75 75 5505 1 . PHE 76 76 5505 1 . PRO 77 77 5505 1 . ALA 78 78 5505 1 . ASP 79 79 5505 1 . ALA 80 80 5505 1 . PRO 81 81 5505 1 . ALA 82 82 5505 1 . GLY 83 83 5505 1 . GLU 84 84 5505 1 . TYR 85 85 5505 1 . THR 86 86 5505 1 . PHE 87 87 5505 1 . TYR 88 88 5505 1 . CYS 89 89 5505 1 . GLU 90 90 5505 1 . PRO 91 91 5505 1 . HIS 92 92 5505 1 . ARG 93 93 5505 1 . GLY 94 94 5505 1 . ALA 95 95 5505 1 . GLY 96 96 5505 1 . MET 97 97 5505 1 . VAL 98 98 5505 1 . GLY 99 99 5505 1 . LYS 100 100 5505 1 . ILE 101 101 5505 1 . THR 102 102 5505 1 . VAL 103 103 5505 1 . ALA 104 104 5505 1 . GLY 105 105 5505 1 stop_ save_ save_entity_CU1 _Entity.Sf_category entity _Entity.Sf_framecode entity_CU1 _Entity.Entry_ID 5505 _Entity.ID 2 _Entity.BMRB_code CU1 _Entity.Name 'COPPER (I) ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COPPER (I) ION' BMRB 5505 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (I) ION' BMRB 5505 2 CU1 'Three letter code' 5505 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CU1 $chem_comp_CU1 5505 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CU1 CU 5505 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 5505 _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 $Plastocyanin . 1172 . . 'Anabaena variabilis' 'Anabaena variabilis' . . Eubacteria . Anabaena variabilis . . . . . . . . . . . . . . . . . . . . . 5505 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 5505 _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 $Plastocyanin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 5505 _Chem_comp.ID CU1 _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU1 _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Cu/q+1 InChI InChI 1.03 5505 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 5505 CU1 [Cu+] SMILES ACDLabs 10.04 5505 CU1 [Cu+] SMILES CACTVS 3.341 5505 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 5505 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 5505 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5505 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 5505 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5505 CU1 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 CU CU CU CU . CU . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5505 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5505 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; To maintain the protein in reduced form small amounts (0.6 - 0.7 mM) sodium ascorbate were added. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Cu(II) Plastocyanin from Anabeana Variabilis' '[U-95% 15N]' . . 1 $Plastocyanin . . 4.1 . . mM . . . . 5505 1 2 'COPPER (I) ION' . . . 2 $entity_CU1 . . 4.1 . . mM . . . . 5505 1 3 NaCl . . . . . . . 100 . . mM . . . . 5505 1 4 H2O . . . . . . . 90 . . % . . . . 5505 1 5 D2O . . . . . . . 10 . . % . . . . 5505 1 6 'sodium ascorbate' . . . . . . . . 0.6 0.7 mM . . . . 5505 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5505 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Cu(II) Plastocyanin from Anabeana Variabilis' '[U-95% 15N]' . . 1 $Plastocyanin . . . 2.8 3.2 mM . . . . 5505 2 2 'COPPER (I) ION' . . . 2 $entity_CU1 . . . 2.8 3.2 mM . . . . 5505 2 3 H2O . . . . . . . 90 . . % . . . . 5505 2 4 D2O . . . . . . . 10 . . % . . . . 5505 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set_1 _Sample_condition_list.Entry_ID 5505 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.2 na 5505 1 temperature 298 0.1 K 5505 1 'ionic strength' 100 . mM 5505 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5505 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5505 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5505 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5505 _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 NMR_spectrometer_1 Varian UnityInova . 500 . . . 5505 1 2 NMR_spectrometer_2 Varian UnityInova . 750 . . . 5505 1 3 NMR_spectrometer_3 Bruker AMX . 500 . . . 5505 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 5505 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 2 HSQC-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 3 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 4 '1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 5 HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 6 HMQC-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 7 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 8 '3D TOCSY-HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5505 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HSQC-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HMQC-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5505 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D TOCSY-HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5505 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5505 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5505 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5505 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_chemshift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemshift_1 _Assigned_chem_shift_list.Entry_ID 5505 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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' . . . 5505 1 2 HSQC-TOCSY . . . 5505 1 3 HNCA . . . 5505 1 4 '1H-13C HSQC' . . . 5505 1 5 HSQC . . . 5505 1 6 HMQC-COSY . . . 5505 1 7 HNCO . . . 5505 1 8 '3D TOCSY-HMQC' . . . 5505 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU HA H 1 3.94 0.02 . 1 . . . . . . . . 5505 1 2 . 1 1 1 1 GLU HB2 H 1 1.71 0.02 . 2 . . . . . . . . 5505 1 3 . 1 1 1 1 GLU HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5505 1 4 . 1 1 1 1 GLU HG2 H 1 2.00 0.02 . 2 . . . . . . . . 5505 1 5 . 1 1 1 1 GLU HG3 H 1 2.18 0.02 . 2 . . . . . . . . 5505 1 6 . 1 1 1 1 GLU C C 13 172.1 0.1 . 1 . . . . . . . . 5505 1 7 . 1 1 1 1 GLU CA C 13 55.9 0.1 . 1 . . . . . . . . 5505 1 8 . 1 1 1 1 GLU CB C 13 31.0 0.1 . 1 . . . . . . . . 5505 1 9 . 1 1 1 1 GLU CG C 13 35.8 0.1 . 1 . . . . . . . . 5505 1 10 . 1 1 2 2 THR H H 1 8.62 0.02 . 1 . . . . . . . . 5505 1 11 . 1 1 2 2 THR HA H 1 5.40 0.02 . 1 . . . . . . . . 5505 1 12 . 1 1 2 2 THR HB H 1 3.73 0.02 . 1 . . . . . . . . 5505 1 13 . 1 1 2 2 THR HG21 H 1 0.94 0.02 . 1 . . . . . . . . 5505 1 14 . 1 1 2 2 THR HG22 H 1 0.94 0.02 . 1 . . . . . . . . 5505 1 15 . 1 1 2 2 THR HG23 H 1 0.94 0.02 . 1 . . . . . . . . 5505 1 16 . 1 1 2 2 THR C C 13 173.1 0.1 . 1 . . . . . . . . 5505 1 17 . 1 1 2 2 THR CA C 13 61.2 0.1 . 1 . . . . . . . . 5505 1 18 . 1 1 2 2 THR CB C 13 70.4 0.1 . 1 . . . . . . . . 5505 1 19 . 1 1 2 2 THR CG2 C 13 21.4 0.1 . 1 . . . . . . . . 5505 1 20 . 1 1 2 2 THR N N 15 120.3 0.15 . 1 . . . . . . . . 5505 1 21 . 1 1 3 3 TYR H H 1 8.74 0.02 . 1 . . . . . . . . 5505 1 22 . 1 1 3 3 TYR HA H 1 4.67 0.02 . 1 . . . . . . . . 5505 1 23 . 1 1 3 3 TYR HB2 H 1 2.96 0.02 . 2 . . . . . . . . 5505 1 24 . 1 1 3 3 TYR HB3 H 1 2.37 0.02 . 2 . . . . . . . . 5505 1 25 . 1 1 3 3 TYR HD1 H 1 6.97 0.02 . 3 . . . . . . . . 5505 1 26 . 1 1 3 3 TYR HE1 H 1 6.85 0.02 . 3 . . . . . . . . 5505 1 27 . 1 1 3 3 TYR C C 13 174.3 0.1 . 1 . . . . . . . . 5505 1 28 . 1 1 3 3 TYR CA C 13 56.7 0.1 . 1 . . . . . . . . 5505 1 29 . 1 1 3 3 TYR CB C 13 42.5 0.1 . 1 . . . . . . . . 5505 1 30 . 1 1 3 3 TYR CD1 C 13 133.4 0.1 . 3 . . . . . . . . 5505 1 31 . 1 1 3 3 TYR CE1 C 13 117.7 0.1 . 3 . . . . . . . . 5505 1 32 . 1 1 3 3 TYR N N 15 127.4 0.15 . 1 . . . . . . . . 5505 1 33 . 1 1 4 4 THR H H 1 8.60 0.02 . 1 . . . . . . . . 5505 1 34 . 1 1 4 4 THR HA H 1 5.09 0.02 . 1 . . . . . . . . 5505 1 35 . 1 1 4 4 THR HB H 1 3.83 0.02 . 1 . . . . . . . . 5505 1 36 . 1 1 4 4 THR HG21 H 1 1.12 0.02 . 1 . . . . . . . . 5505 1 37 . 1 1 4 4 THR HG22 H 1 1.12 0.02 . 1 . . . . . . . . 5505 1 38 . 1 1 4 4 THR HG23 H 1 1.12 0.02 . 1 . . . . . . . . 5505 1 39 . 1 1 4 4 THR C C 13 174.0 0.1 . 1 . . . . . . . . 5505 1 40 . 1 1 4 4 THR CA C 13 62.6 0.1 . 1 . . . . . . . . 5505 1 41 . 1 1 4 4 THR CB C 13 70.5 0.1 . 1 . . . . . . . . 5505 1 42 . 1 1 4 4 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 5505 1 43 . 1 1 4 4 THR N N 15 119.3 0.15 . 1 . . . . . . . . 5505 1 44 . 1 1 5 5 VAL H H 1 9.29 0.02 . 1 . . . . . . . . 5505 1 45 . 1 1 5 5 VAL HA H 1 4.42 0.02 . 1 . . . . . . . . 5505 1 46 . 1 1 5 5 VAL HB H 1 1.73 0.02 . 1 . . . . . . . . 5505 1 47 . 1 1 5 5 VAL HG11 H 1 1.22 0.02 . 2 . . . . . . . . 5505 1 48 . 1 1 5 5 VAL HG12 H 1 1.22 0.02 . 2 . . . . . . . . 5505 1 49 . 1 1 5 5 VAL HG13 H 1 1.22 0.02 . 2 . . . . . . . . 5505 1 50 . 1 1 5 5 VAL HG21 H 1 0.64 0.02 . 2 . . . . . . . . 5505 1 51 . 1 1 5 5 VAL HG22 H 1 0.64 0.02 . 2 . . . . . . . . 5505 1 52 . 1 1 5 5 VAL HG23 H 1 0.64 0.02 . 2 . . . . . . . . 5505 1 53 . 1 1 5 5 VAL C C 13 175.2 0.1 . 1 . . . . . . . . 5505 1 54 . 1 1 5 5 VAL CA C 13 61.3 0.1 . 1 . . . . . . . . 5505 1 55 . 1 1 5 5 VAL CB C 13 34.9 0.1 . 1 . . . . . . . . 5505 1 56 . 1 1 5 5 VAL CG1 C 13 21.8 0.1 . 2 . . . . . . . . 5505 1 57 . 1 1 5 5 VAL CG2 C 13 22.1 0.1 . 2 . . . . . . . . 5505 1 58 . 1 1 5 5 VAL N N 15 130.6 0.15 . 1 . . . . . . . . 5505 1 59 . 1 1 6 6 LYS H H 1 9.04 0.02 . 1 . . . . . . . . 5505 1 60 . 1 1 6 6 LYS HA H 1 4.83 0.02 . 1 . . . . . . . . 5505 1 61 . 1 1 6 6 LYS HB2 H 1 2.04 0.02 . 2 . . . . . . . . 5505 1 62 . 1 1 6 6 LYS HB3 H 1 1.79 0.02 . 2 . . . . . . . . 5505 1 63 . 1 1 6 6 LYS HG2 H 1 1.27 0.02 . 4 . . . . . . . . 5505 1 64 . 1 1 6 6 LYS HD2 H 1 1.72 0.02 . 4 . . . . . . . . 5505 1 65 . 1 1 6 6 LYS HE2 H 1 2.97 0.02 . 2 . . . . . . . . 5505 1 66 . 1 1 6 6 LYS C C 13 177.3 0.1 . 1 . . . . . . . . 5505 1 67 . 1 1 6 6 LYS CA C 13 56.7 0.1 . 1 . . . . . . . . 5505 1 68 . 1 1 6 6 LYS CB C 13 34.3 0.1 . 1 . . . . . . . . 5505 1 69 . 1 1 6 6 LYS CG C 13 25.9 0.1 . 1 . . . . . . . . 5505 1 70 . 1 1 6 6 LYS CD C 13 29.6 0.1 . 1 . . . . . . . . 5505 1 71 . 1 1 6 6 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5505 1 72 . 1 1 6 6 LYS N N 15 127.2 0.15 . 1 . . . . . . . . 5505 1 73 . 1 1 7 7 LEU H H 1 8.82 0.02 . 1 . . . . . . . . 5505 1 74 . 1 1 7 7 LEU HA H 1 4.00 0.02 . 1 . . . . . . . . 5505 1 75 . 1 1 7 7 LEU HB2 H 1 2.16 0.02 . 2 . . . . . . . . 5505 1 76 . 1 1 7 7 LEU HB3 H 1 0.92 0.02 . 2 . . . . . . . . 5505 1 77 . 1 1 7 7 LEU HG H 1 1.61 0.02 . 1 . . . . . . . . 5505 1 78 . 1 1 7 7 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . 5505 1 79 . 1 1 7 7 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . 5505 1 80 . 1 1 7 7 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . 5505 1 81 . 1 1 7 7 LEU C C 13 174.9 0.1 . 1 . . . . . . . . 5505 1 82 . 1 1 7 7 LEU CA C 13 54.2 0.1 . 1 . . . . . . . . 5505 1 83 . 1 1 7 7 LEU CB C 13 40.4 0.1 . 1 . . . . . . . . 5505 1 84 . 1 1 7 7 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 5505 1 85 . 1 1 7 7 LEU CD1 C 13 25.9 0.1 . 2 . . . . . . . . 5505 1 86 . 1 1 7 7 LEU N N 15 122.7 0.15 . 1 . . . . . . . . 5505 1 87 . 1 1 8 8 GLY H H 1 7.64 0.02 . 1 . . . . . . . . 5505 1 88 . 1 1 8 8 GLY HA2 H 1 4.62 0.02 . 2 . . . . . . . . 5505 1 89 . 1 1 8 8 GLY HA3 H 1 3.95 0.02 . 2 . . . . . . . . 5505 1 90 . 1 1 8 8 GLY C C 13 173.9 0.1 . 1 . . . . . . . . 5505 1 91 . 1 1 8 8 GLY CA C 13 43.6 0.1 . 1 . . . . . . . . 5505 1 92 . 1 1 8 8 GLY N N 15 115.4 0.15 . 1 . . . . . . . . 5505 1 93 . 1 1 9 9 SER H H 1 8.65 0.02 . 1 . . . . . . . . 5505 1 94 . 1 1 9 9 SER HA H 1 4.56 0.02 . 1 . . . . . . . . 5505 1 95 . 1 1 9 9 SER HB2 H 1 3.68 0.02 . 2 . . . . . . . . 5505 1 96 . 1 1 9 9 SER HB3 H 1 4.35 0.02 . 2 . . . . . . . . 5505 1 97 . 1 1 9 9 SER CA C 13 56.8 0.1 . 1 . . . . . . . . 5505 1 98 . 1 1 9 9 SER CB C 13 65.3 0.1 . 1 . . . . . . . . 5505 1 99 . 1 1 9 9 SER N N 15 120.3 0.15 . 1 . . . . . . . . 5505 1 100 . 1 1 10 10 ASP H H 1 9.45 0.02 . 1 . . . . . . . . 5505 1 101 . 1 1 10 10 ASP HA H 1 4.26 0.02 . 1 . . . . . . . . 5505 1 102 . 1 1 10 10 ASP HB2 H 1 2.68 0.02 . 2 . . . . . . . . 5505 1 103 . 1 1 10 10 ASP HB3 H 1 2.77 0.02 . 2 . . . . . . . . 5505 1 104 . 1 1 10 10 ASP CA C 13 57.8 0.1 . 1 . . . . . . . . 5505 1 105 . 1 1 10 10 ASP CB C 13 39.8 0.1 . 1 . . . . . . . . 5505 1 106 . 1 1 10 10 ASP N N 15 121.6 0.15 . 1 . . . . . . . . 5505 1 107 . 1 1 11 11 LYS H H 1 7.47 0.02 . 1 . . . . . . . . 5505 1 108 . 1 1 11 11 LYS HA H 1 4.36 0.02 . 1 . . . . . . . . 5505 1 109 . 1 1 11 11 LYS HB2 H 1 1.53 0.02 . 2 . . . . . . . . 5505 1 110 . 1 1 11 11 LYS HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5505 1 111 . 1 1 11 11 LYS HG2 H 1 1.41 0.02 . 4 . . . . . . . . 5505 1 112 . 1 1 11 11 LYS HD2 H 1 1.67 0.02 . 4 . . . . . . . . 5505 1 113 . 1 1 11 11 LYS HE2 H 1 2.99 0.02 . 2 . . . . . . . . 5505 1 114 . 1 1 11 11 LYS C C 13 176.4 0.1 . 1 . . . . . . . . 5505 1 115 . 1 1 11 11 LYS CA C 13 55.7 0.1 . 1 . . . . . . . . 5505 1 116 . 1 1 11 11 LYS CB C 13 32.3 0.1 . 1 . . . . . . . . 5505 1 117 . 1 1 11 11 LYS CG C 13 25.4 0.1 . 1 . . . . . . . . 5505 1 118 . 1 1 11 11 LYS CD C 13 28.8 0.1 . 1 . . . . . . . . 5505 1 119 . 1 1 11 11 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5505 1 120 . 1 1 11 11 LYS N N 15 116.6 0.15 . 1 . . . . . . . . 5505 1 121 . 1 1 12 12 GLY H H 1 8.29 0.02 . 1 . . . . . . . . 5505 1 122 . 1 1 12 12 GLY HA2 H 1 4.11 0.02 . 2 . . . . . . . . 5505 1 123 . 1 1 12 12 GLY HA3 H 1 3.31 0.02 . 2 . . . . . . . . 5505 1 124 . 1 1 12 12 GLY C C 13 173.2 0.1 . 1 . . . . . . . . 5505 1 125 . 1 1 12 12 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 5505 1 126 . 1 1 12 12 GLY N N 15 109.7 0.15 . 1 . . . . . . . . 5505 1 127 . 1 1 13 13 LEU H H 1 7.43 0.02 . 1 . . . . . . . . 5505 1 128 . 1 1 13 13 LEU HA H 1 4.44 0.02 . 1 . . . . . . . . 5505 1 129 . 1 1 13 13 LEU HB2 H 1 1.65 0.02 . 2 . . . . . . . . 5505 1 130 . 1 1 13 13 LEU HB3 H 1 1.41 0.02 . 2 . . . . . . . . 5505 1 131 . 1 1 13 13 LEU HG H 1 1.40 0.02 . 1 . . . . . . . . 5505 1 132 . 1 1 13 13 LEU HD11 H 1 0.85 0.02 . 2 . . . . . . . . 5505 1 133 . 1 1 13 13 LEU HD12 H 1 0.85 0.02 . 2 . . . . . . . . 5505 1 134 . 1 1 13 13 LEU HD13 H 1 0.85 0.02 . 2 . . . . . . . . 5505 1 135 . 1 1 13 13 LEU HD21 H 1 0.78 0.02 . 2 . . . . . . . . 5505 1 136 . 1 1 13 13 LEU HD22 H 1 0.78 0.02 . 2 . . . . . . . . 5505 1 137 . 1 1 13 13 LEU HD23 H 1 0.78 0.02 . 2 . . . . . . . . 5505 1 138 . 1 1 13 13 LEU C C 13 177.5 0.1 . 1 . . . . . . . . 5505 1 139 . 1 1 13 13 LEU CA C 13 54.1 0.1 . 1 . . . . . . . . 5505 1 140 . 1 1 13 13 LEU CB C 13 42.1 0.1 . 1 . . . . . . . . 5505 1 141 . 1 1 13 13 LEU CG C 13 27.8 0.1 . 1 . . . . . . . . 5505 1 142 . 1 1 13 13 LEU CD1 C 13 25.0 0.1 . 2 . . . . . . . . 5505 1 143 . 1 1 13 13 LEU CD2 C 13 22.5 0.1 . 2 . . . . . . . . 5505 1 144 . 1 1 13 13 LEU N N 15 118.1 0.15 . 1 . . . . . . . . 5505 1 145 . 1 1 14 14 LEU H H 1 8.38 0.02 . 1 . . . . . . . . 5505 1 146 . 1 1 14 14 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 5505 1 147 . 1 1 14 14 LEU HB2 H 1 1.71 0.02 . 2 . . . . . . . . 5505 1 148 . 1 1 14 14 LEU HB3 H 1 0.96 0.02 . 2 . . . . . . . . 5505 1 149 . 1 1 14 14 LEU HG H 1 1.55 0.02 . 1 . . . . . . . . 5505 1 150 . 1 1 14 14 LEU HD11 H 1 0.12 0.02 . 2 . . . . . . . . 5505 1 151 . 1 1 14 14 LEU HD12 H 1 0.12 0.02 . 2 . . . . . . . . 5505 1 152 . 1 1 14 14 LEU HD13 H 1 0.12 0.02 . 2 . . . . . . . . 5505 1 153 . 1 1 14 14 LEU HD21 H 1 0.69 0.02 . 2 . . . . . . . . 5505 1 154 . 1 1 14 14 LEU HD22 H 1 0.69 0.02 . 2 . . . . . . . . 5505 1 155 . 1 1 14 14 LEU HD23 H 1 0.69 0.02 . 2 . . . . . . . . 5505 1 156 . 1 1 14 14 LEU C C 13 174.6 0.1 . 1 . . . . . . . . 5505 1 157 . 1 1 14 14 LEU CA C 13 52.9 0.1 . 1 . . . . . . . . 5505 1 158 . 1 1 14 14 LEU CB C 13 38.9 0.1 . 1 . . . . . . . . 5505 1 159 . 1 1 14 14 LEU CG C 13 25.2 0.1 . 1 . . . . . . . . 5505 1 160 . 1 1 14 14 LEU CD1 C 13 25.5 0.1 . 2 . . . . . . . . 5505 1 161 . 1 1 14 14 LEU CD2 C 13 21.6 0.1 . 2 . . . . . . . . 5505 1 162 . 1 1 14 14 LEU N N 15 125.7 0.15 . 1 . . . . . . . . 5505 1 163 . 1 1 15 15 VAL H H 1 7.46 0.02 . 1 . . . . . . . . 5505 1 164 . 1 1 15 15 VAL HA H 1 4.69 0.02 . 1 . . . . . . . . 5505 1 165 . 1 1 15 15 VAL HB H 1 2.25 0.02 . 1 . . . . . . . . 5505 1 166 . 1 1 15 15 VAL HG11 H 1 0.82 0.02 . 2 . . . . . . . . 5505 1 167 . 1 1 15 15 VAL HG12 H 1 0.82 0.02 . 2 . . . . . . . . 5505 1 168 . 1 1 15 15 VAL HG13 H 1 0.82 0.02 . 2 . . . . . . . . 5505 1 169 . 1 1 15 15 VAL HG21 H 1 0.56 0.02 . 2 . . . . . . . . 5505 1 170 . 1 1 15 15 VAL HG22 H 1 0.56 0.02 . 2 . . . . . . . . 5505 1 171 . 1 1 15 15 VAL HG23 H 1 0.56 0.02 . 2 . . . . . . . . 5505 1 172 . 1 1 15 15 VAL C C 13 179.4 0.1 . 1 . . . . . . . . 5505 1 173 . 1 1 15 15 VAL CA C 13 58.1 0.1 . 1 . . . . . . . . 5505 1 174 . 1 1 15 15 VAL CB C 13 35.7 0.1 . 1 . . . . . . . . 5505 1 175 . 1 1 15 15 VAL CG1 C 13 22.2 0.1 . 2 . . . . . . . . 5505 1 176 . 1 1 15 15 VAL CG2 C 13 18.8 0.1 . 2 . . . . . . . . 5505 1 177 . 1 1 15 15 VAL N N 15 113.3 0.15 . 1 . . . . . . . . 5505 1 178 . 1 1 16 16 PHE H H 1 8.64 0.02 . 1 . . . . . . . . 5505 1 179 . 1 1 16 16 PHE HA H 1 5.06 0.02 . 1 . . . . . . . . 5505 1 180 . 1 1 16 16 PHE HB2 H 1 2.51 0.02 . 2 . . . . . . . . 5505 1 181 . 1 1 16 16 PHE HB3 H 1 3.14 0.02 . 2 . . . . . . . . 5505 1 182 . 1 1 16 16 PHE HD1 H 1 6.93 0.02 . 3 . . . . . . . . 5505 1 183 . 1 1 16 16 PHE HE1 H 1 7.04 0.02 . 3 . . . . . . . . 5505 1 184 . 1 1 16 16 PHE HZ H 1 7.21 0.02 . 1 . . . . . . . . 5505 1 185 . 1 1 16 16 PHE C C 13 175.8 0.1 . 1 . . . . . . . . 5505 1 186 . 1 1 16 16 PHE CA C 13 57.5 0.1 . 1 . . . . . . . . 5505 1 187 . 1 1 16 16 PHE CB C 13 40.6 0.1 . 1 . . . . . . . . 5505 1 188 . 1 1 16 16 PHE CD1 C 13 131.7 0.1 . 3 . . . . . . . . 5505 1 189 . 1 1 16 16 PHE CE1 C 13 132.3 0.1 . 3 . . . . . . . . 5505 1 190 . 1 1 16 16 PHE CZ C 13 129.2 0.1 . 1 . . . . . . . . 5505 1 191 . 1 1 16 16 PHE N N 15 120.6 0.15 . 1 . . . . . . . . 5505 1 192 . 1 1 17 17 GLU H H 1 8.97 0.02 . 1 . . . . . . . . 5505 1 193 . 1 1 17 17 GLU HA H 1 4.92 0.02 . 1 . . . . . . . . 5505 1 194 . 1 1 17 17 GLU HB2 H 1 2.08 0.02 . 2 . . . . . . . . 5505 1 195 . 1 1 17 17 GLU HB3 H 1 1.62 0.02 . 2 . . . . . . . . 5505 1 196 . 1 1 17 17 GLU HG2 H 1 2.13 0.02 . 2 . . . . . . . . 5505 1 197 . 1 1 17 17 GLU HG3 H 1 2.10 0.02 . 2 . . . . . . . . 5505 1 198 . 1 1 17 17 GLU CA C 13 52.6 0.1 . 1 . . . . . . . . 5505 1 199 . 1 1 17 17 GLU CB C 13 33.7 0.1 . 1 . . . . . . . . 5505 1 200 . 1 1 17 17 GLU CG C 13 36.6 0.1 . 1 . . . . . . . . 5505 1 201 . 1 1 17 17 GLU N N 15 122.9 0.15 . 1 . . . . . . . . 5505 1 202 . 1 1 18 18 PRO HA H 1 4.98 0.02 . 1 . . . . . . . . 5505 1 203 . 1 1 18 18 PRO HB2 H 1 2.59 0.02 . 2 . . . . . . . . 5505 1 204 . 1 1 18 18 PRO HB3 H 1 2.36 0.02 . 2 . . . . . . . . 5505 1 205 . 1 1 18 18 PRO HG2 H 1 1.87 0.02 . 2 . . . . . . . . 5505 1 206 . 1 1 18 18 PRO HG3 H 1 2.15 0.02 . 2 . . . . . . . . 5505 1 207 . 1 1 18 18 PRO HD2 H 1 4.15 0.02 . 2 . . . . . . . . 5505 1 208 . 1 1 18 18 PRO HD3 H 1 3.71 0.02 . 2 . . . . . . . . 5505 1 209 . 1 1 18 18 PRO C C 13 173.2 0.1 . 1 . . . . . . . . 5505 1 210 . 1 1 18 18 PRO CA C 13 63.8 0.1 . 1 . . . . . . . . 5505 1 211 . 1 1 18 18 PRO CB C 13 34.9 0.1 . 1 . . . . . . . . 5505 1 212 . 1 1 18 18 PRO CG C 13 24.9 0.1 . 1 . . . . . . . . 5505 1 213 . 1 1 18 18 PRO CD C 13 50.5 0.1 . 1 . . . . . . . . 5505 1 214 . 1 1 19 19 ALA H H 1 8.08 0.02 . 1 . . . . . . . . 5505 1 215 . 1 1 19 19 ALA HA H 1 4.40 0.02 . 1 . . . . . . . . 5505 1 216 . 1 1 19 19 ALA HB1 H 1 1.74 0.02 . 1 . . . . . . . . 5505 1 217 . 1 1 19 19 ALA HB2 H 1 1.74 0.02 . 1 . . . . . . . . 5505 1 218 . 1 1 19 19 ALA HB3 H 1 1.74 0.02 . 1 . . . . . . . . 5505 1 219 . 1 1 19 19 ALA C C 13 177.0 0.1 . 1 . . . . . . . . 5505 1 220 . 1 1 19 19 ALA CA C 13 52.6 0.1 . 1 . . . . . . . . 5505 1 221 . 1 1 19 19 ALA CB C 13 19.4 0.1 . 1 . . . . . . . . 5505 1 222 . 1 1 19 19 ALA N N 15 117.6 0.15 . 1 . . . . . . . . 5505 1 223 . 1 1 20 20 LYS H H 1 7.36 0.02 . 1 . . . . . . . . 5505 1 224 . 1 1 20 20 LYS HA H 1 5.53 0.02 . 1 . . . . . . . . 5505 1 225 . 1 1 20 20 LYS HB2 H 1 1.73 0.02 . 2 . . . . . . . . 5505 1 226 . 1 1 20 20 LYS HG2 H 1 1.40 0.02 . 4 . . . . . . . . 5505 1 227 . 1 1 20 20 LYS HD2 H 1 1.66 0.02 . 4 . . . . . . . . 5505 1 228 . 1 1 20 20 LYS HE2 H 1 2.96 0.02 . 4 . . . . . . . . 5505 1 229 . 1 1 20 20 LYS C C 13 175.5 0.1 . 1 . . . . . . . . 5505 1 230 . 1 1 20 20 LYS CA C 13 54.5 0.1 . 1 . . . . . . . . 5505 1 231 . 1 1 20 20 LYS CB C 13 35.4 0.1 . 1 . . . . . . . . 5505 1 232 . 1 1 20 20 LYS CG C 13 24.8 0.1 . 1 . . . . . . . . 5505 1 233 . 1 1 20 20 LYS CD C 13 29.6 0.1 . 1 . . . . . . . . 5505 1 234 . 1 1 20 20 LYS CE C 13 42.1 0.1 . 1 . . . . . . . . 5505 1 235 . 1 1 20 20 LYS N N 15 116.5 0.15 . 1 . . . . . . . . 5505 1 236 . 1 1 21 21 LEU H H 1 7.73 0.02 . 1 . . . . . . . . 5505 1 237 . 1 1 21 21 LEU HA H 1 4.54 0.02 . 1 . . . . . . . . 5505 1 238 . 1 1 21 21 LEU HB2 H 1 1.34 0.02 . 2 . . . . . . . . 5505 1 239 . 1 1 21 21 LEU HB3 H 1 1.30 0.02 . 2 . . . . . . . . 5505 1 240 . 1 1 21 21 LEU HG H 1 1.26 0.02 . 1 . . . . . . . . 5505 1 241 . 1 1 21 21 LEU HD11 H 1 0.58 0.02 . 2 . . . . . . . . 5505 1 242 . 1 1 21 21 LEU HD12 H 1 0.58 0.02 . 2 . . . . . . . . 5505 1 243 . 1 1 21 21 LEU HD13 H 1 0.58 0.02 . 2 . . . . . . . . 5505 1 244 . 1 1 21 21 LEU HD21 H 1 0.50 0.02 . 2 . . . . . . . . 5505 1 245 . 1 1 21 21 LEU HD22 H 1 0.50 0.02 . 2 . . . . . . . . 5505 1 246 . 1 1 21 21 LEU HD23 H 1 0.50 0.02 . 2 . . . . . . . . 5505 1 247 . 1 1 21 21 LEU C C 13 174.8 0.1 . 1 . . . . . . . . 5505 1 248 . 1 1 21 21 LEU CA C 13 55.0 0.1 . 1 . . . . . . . . 5505 1 249 . 1 1 21 21 LEU CB C 13 46.3 0.1 . 1 . . . . . . . . 5505 1 250 . 1 1 21 21 LEU CG C 13 26.9 0.1 . 1 . . . . . . . . 5505 1 251 . 1 1 21 21 LEU CD1 C 13 25.8 0.1 . 2 . . . . . . . . 5505 1 252 . 1 1 21 21 LEU CD2 C 13 25.4 0.1 . 2 . . . . . . . . 5505 1 253 . 1 1 21 21 LEU N N 15 122.2 0.15 . 1 . . . . . . . . 5505 1 254 . 1 1 22 22 THR H H 1 8.22 0.02 . 1 . . . . . . . . 5505 1 255 . 1 1 22 22 THR HA H 1 5.28 0.02 . 1 . . . . . . . . 5505 1 256 . 1 1 22 22 THR HB H 1 3.83 0.02 . 1 . . . . . . . . 5505 1 257 . 1 1 22 22 THR HG21 H 1 1.08 0.02 . 1 . . . . . . . . 5505 1 258 . 1 1 22 22 THR HG22 H 1 1.08 0.02 . 1 . . . . . . . . 5505 1 259 . 1 1 22 22 THR HG23 H 1 1.08 0.02 . 1 . . . . . . . . 5505 1 260 . 1 1 22 22 THR CA C 13 61.5 0.1 . 1 . . . . . . . . 5505 1 261 . 1 1 22 22 THR CB C 13 69.8 0.1 . 1 . . . . . . . . 5505 1 262 . 1 1 22 22 THR CG2 C 13 21.6 0.1 . 1 . . . . . . . . 5505 1 263 . 1 1 22 22 THR N N 15 122.0 0.15 . 1 . . . . . . . . 5505 1 264 . 1 1 23 23 ILE H H 1 8.92 0.02 . 1 . . . . . . . . 5505 1 265 . 1 1 23 23 ILE HA H 1 4.60 0.02 . 1 . . . . . . . . 5505 1 266 . 1 1 23 23 ILE HB H 1 2.21 0.02 . 1 . . . . . . . . 5505 1 267 . 1 1 23 23 ILE HG12 H 1 0.63 0.02 . 2 . . . . . . . . 5505 1 268 . 1 1 23 23 ILE HG13 H 1 0.14 0.02 . 2 . . . . . . . . 5505 1 269 . 1 1 23 23 ILE HG21 H 1 0.11 0.02 . 1 . . . . . . . . 5505 1 270 . 1 1 23 23 ILE HG22 H 1 0.11 0.02 . 1 . . . . . . . . 5505 1 271 . 1 1 23 23 ILE HG23 H 1 0.11 0.02 . 1 . . . . . . . . 5505 1 272 . 1 1 23 23 ILE HD11 H 1 -0.47 0.02 . 1 . . . . . . . . 5505 1 273 . 1 1 23 23 ILE HD12 H 1 -0.47 0.02 . 1 . . . . . . . . 5505 1 274 . 1 1 23 23 ILE HD13 H 1 -0.47 0.02 . 1 . . . . . . . . 5505 1 275 . 1 1 23 23 ILE C C 13 173.2 0.1 . 1 . . . . . . . . 5505 1 276 . 1 1 23 23 ILE CA C 13 58.8 0.1 . 1 . . . . . . . . 5505 1 277 . 1 1 23 23 ILE CB C 13 40.5 0.1 . 1 . . . . . . . . 5505 1 278 . 1 1 23 23 ILE CG1 C 13 17.2 0.1 . 2 . . . . . . . . 5505 1 279 . 1 1 23 23 ILE CG2 C 13 25.4 0.1 . 2 . . . . . . . . 5505 1 280 . 1 1 23 23 ILE CD1 C 13 13.2 0.1 . 1 . . . . . . . . 5505 1 281 . 1 1 23 23 ILE N N 15 121.6 0.15 . 1 . . . . . . . . 5505 1 282 . 1 1 24 24 LYS H H 1 8.95 0.02 . 1 . . . . . . . . 5505 1 283 . 1 1 24 24 LYS HA H 1 4.95 0.02 . 1 . . . . . . . . 5505 1 284 . 1 1 24 24 LYS HB2 H 1 1.61 0.02 . 2 . . . . . . . . 5505 1 285 . 1 1 24 24 LYS HG2 H 1 1.54 0.02 . 4 . . . . . . . . 5505 1 286 . 1 1 24 24 LYS HD2 H 1 1.74 0.02 . 4 . . . . . . . . 5505 1 287 . 1 1 24 24 LYS HE2 H 1 3.03 0.02 . 2 . . . . . . . . 5505 1 288 . 1 1 24 24 LYS CA C 13 53.2 0.1 . 1 . . . . . . . . 5505 1 289 . 1 1 24 24 LYS CB C 13 32.3 0.1 . 1 . . . . . . . . 5505 1 290 . 1 1 24 24 LYS CG C 13 24.8 0.1 . 1 . . . . . . . . 5505 1 291 . 1 1 24 24 LYS CD C 13 29.0 0.1 . 1 . . . . . . . . 5505 1 292 . 1 1 24 24 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5505 1 293 . 1 1 24 24 LYS N N 15 120.1 0.15 . 1 . . . . . . . . 5505 1 294 . 1 1 25 25 PRO HA H 1 3.85 0.02 . 1 . . . . . . . . 5505 1 295 . 1 1 25 25 PRO HB2 H 1 2.47 0.02 . 2 . . . . . . . . 5505 1 296 . 1 1 25 25 PRO HB3 H 1 1.89 0.02 . 2 . . . . . . . . 5505 1 297 . 1 1 25 25 PRO HG2 H 1 2.19 0.02 . 2 . . . . . . . . 5505 1 298 . 1 1 25 25 PRO HD2 H 1 3.70 0.02 . 2 . . . . . . . . 5505 1 299 . 1 1 25 25 PRO HD3 H 1 3.55 0.02 . 2 . . . . . . . . 5505 1 300 . 1 1 25 25 PRO C C 13 177.6 0.1 . 1 . . . . . . . . 5505 1 301 . 1 1 25 25 PRO CA C 13 64.6 0.1 . 1 . . . . . . . . 5505 1 302 . 1 1 25 25 PRO CB C 13 28.0 0.1 . 1 . . . . . . . . 5505 1 303 . 1 1 25 25 PRO CG C 13 26.5 0.1 . 1 . . . . . . . . 5505 1 304 . 1 1 25 25 PRO CD C 13 50.4 0.1 . 1 . . . . . . . . 5505 1 305 . 1 1 26 26 GLY H H 1 7.10 0.02 . 1 . . . . . . . . 5505 1 306 . 1 1 26 26 GLY HA2 H 1 4.32 0.02 . 2 . . . . . . . . 5505 1 307 . 1 1 26 26 GLY HA3 H 1 3.82 0.02 . 2 . . . . . . . . 5505 1 308 . 1 1 26 26 GLY C C 13 174.9 0.1 . 1 . . . . . . . . 5505 1 309 . 1 1 26 26 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 5505 1 310 . 1 1 26 26 GLY N N 15 114.6 0.15 . 1 . . . . . . . . 5505 1 311 . 1 1 27 27 ASP H H 1 7.90 0.02 . 1 . . . . . . . . 5505 1 312 . 1 1 27 27 ASP HA H 1 4.97 0.02 . 1 . . . . . . . . 5505 1 313 . 1 1 27 27 ASP HB2 H 1 3.19 0.02 . 2 . . . . . . . . 5505 1 314 . 1 1 27 27 ASP HB3 H 1 2.80 0.02 . 2 . . . . . . . . 5505 1 315 . 1 1 27 27 ASP C C 13 174.8 0.1 . 1 . . . . . . . . 5505 1 316 . 1 1 27 27 ASP CA C 13 55.2 0.1 . 1 . . . . . . . . 5505 1 317 . 1 1 27 27 ASP CB C 13 42.3 0.1 . 1 . . . . . . . . 5505 1 318 . 1 1 27 27 ASP N N 15 121.6 0.15 . 1 . . . . . . . . 5505 1 319 . 1 1 28 28 THR H H 1 8.60 0.02 . 1 . . . . . . . . 5505 1 320 . 1 1 28 28 THR HA H 1 5.24 0.02 . 1 . . . . . . . . 5505 1 321 . 1 1 28 28 THR HB H 1 4.04 0.02 . 1 . . . . . . . . 5505 1 322 . 1 1 28 28 THR HG21 H 1 1.03 0.02 . 1 . . . . . . . . 5505 1 323 . 1 1 28 28 THR HG22 H 1 1.03 0.02 . 1 . . . . . . . . 5505 1 324 . 1 1 28 28 THR HG23 H 1 1.03 0.02 . 1 . . . . . . . . 5505 1 325 . 1 1 28 28 THR CA C 13 62.0 0.1 . 1 . . . . . . . . 5505 1 326 . 1 1 28 28 THR CB C 13 71.5 0.1 . 1 . . . . . . . . 5505 1 327 . 1 1 28 28 THR CG2 C 13 21.7 0.1 . 1 . . . . . . . . 5505 1 328 . 1 1 28 28 THR N N 15 115.9 0.15 . 1 . . . . . . . . 5505 1 329 . 1 1 29 29 VAL H H 1 9.18 0.02 . 1 . . . . . . . . 5505 1 330 . 1 1 29 29 VAL HA H 1 4.54 0.02 . 1 . . . . . . . . 5505 1 331 . 1 1 29 29 VAL HB H 1 1.64 0.02 . 1 . . . . . . . . 5505 1 332 . 1 1 29 29 VAL HG11 H 1 0.72 0.02 . 2 . . . . . . . . 5505 1 333 . 1 1 29 29 VAL HG12 H 1 0.72 0.02 . 2 . . . . . . . . 5505 1 334 . 1 1 29 29 VAL HG13 H 1 0.72 0.02 . 2 . . . . . . . . 5505 1 335 . 1 1 29 29 VAL HG21 H 1 -0.06 0.02 . 2 . . . . . . . . 5505 1 336 . 1 1 29 29 VAL HG22 H 1 -0.06 0.02 . 2 . . . . . . . . 5505 1 337 . 1 1 29 29 VAL HG23 H 1 -0.06 0.02 . 2 . . . . . . . . 5505 1 338 . 1 1 29 29 VAL CA C 13 60.7 0.1 . 1 . . . . . . . . 5505 1 339 . 1 1 29 29 VAL CB C 13 33.3 0.1 . 1 . . . . . . . . 5505 1 340 . 1 1 29 29 VAL CG1 C 13 21.7 0.1 . 2 . . . . . . . . 5505 1 341 . 1 1 29 29 VAL CG2 C 13 22.2 0.1 . 2 . . . . . . . . 5505 1 342 . 1 1 29 29 VAL N N 15 127.3 0.15 . 1 . . . . . . . . 5505 1 343 . 1 1 30 30 GLU H H 1 9.18 0.02 . 1 . . . . . . . . 5505 1 344 . 1 1 30 30 GLU HA H 1 4.51 0.02 . 1 . . . . . . . . 5505 1 345 . 1 1 30 30 GLU HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5505 1 346 . 1 1 30 30 GLU HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5505 1 347 . 1 1 30 30 GLU HG2 H 1 2.00 0.02 . 1 . . . . . . . . 5505 1 348 . 1 1 30 30 GLU HG3 H 1 1.85 0.02 . 1 . . . . . . . . 5505 1 349 . 1 1 30 30 GLU C C 13 173.6 0.1 . 1 . . . . . . . . 5505 1 350 . 1 1 30 30 GLU CA C 13 54.5 0.1 . 1 . . . . . . . . 5505 1 351 . 1 1 30 30 GLU CB C 13 31.3 0.1 . 1 . . . . . . . . 5505 1 352 . 1 1 30 30 GLU CG C 13 36.3 0.1 . 1 . . . . . . . . 5505 1 353 . 1 1 30 30 GLU N N 15 129.5 0.15 . 1 . . . . . . . . 5505 1 354 . 1 1 31 31 PHE H H 1 9.13 0.02 . 1 . . . . . . . . 5505 1 355 . 1 1 31 31 PHE HA H 1 5.26 0.02 . 1 . . . . . . . . 5505 1 356 . 1 1 31 31 PHE HB2 H 1 2.87 0.02 . 2 . . . . . . . . 5505 1 357 . 1 1 31 31 PHE HB3 H 1 2.74 0.02 . 2 . . . . . . . . 5505 1 358 . 1 1 31 31 PHE HD1 H 1 6.95 0.02 . 3 . . . . . . . . 5505 1 359 . 1 1 31 31 PHE HE1 H 1 6.30 0.02 . 3 . . . . . . . . 5505 1 360 . 1 1 31 31 PHE HZ H 1 6.87 0.02 . 1 . . . . . . . . 5505 1 361 . 1 1 31 31 PHE C C 13 173.9 0.1 . 1 . . . . . . . . 5505 1 362 . 1 1 31 31 PHE CA C 13 56.8 0.1 . 1 . . . . . . . . 5505 1 363 . 1 1 31 31 PHE CB C 13 39.0 0.1 . 1 . . . . . . . . 5505 1 364 . 1 1 31 31 PHE CD1 C 13 132.0 0.1 . 3 . . . . . . . . 5505 1 365 . 1 1 31 31 PHE CE1 C 13 128.5 0.1 . 3 . . . . . . . . 5505 1 366 . 1 1 31 31 PHE CZ C 13 130.6 0.1 . 1 . . . . . . . . 5505 1 367 . 1 1 31 31 PHE N N 15 126.6 0.15 . 1 . . . . . . . . 5505 1 368 . 1 1 32 32 LEU H H 1 8.93 0.02 . 1 . . . . . . . . 5505 1 369 . 1 1 32 32 LEU HA H 1 4.59 0.02 . 1 . . . . . . . . 5505 1 370 . 1 1 32 32 LEU HB2 H 1 1.63 0.02 . 2 . . . . . . . . 5505 1 371 . 1 1 32 32 LEU HB3 H 1 1.24 0.02 . 2 . . . . . . . . 5505 1 372 . 1 1 32 32 LEU HG H 1 1.34 0.02 . 1 . . . . . . . . 5505 1 373 . 1 1 32 32 LEU HD11 H 1 0.81 0.02 . 2 . . . . . . . . 5505 1 374 . 1 1 32 32 LEU HD12 H 1 0.81 0.02 . 2 . . . . . . . . 5505 1 375 . 1 1 32 32 LEU HD13 H 1 0.81 0.02 . 2 . . . . . . . . 5505 1 376 . 1 1 32 32 LEU C C 13 175.6 0.1 . 1 . . . . . . . . 5505 1 377 . 1 1 32 32 LEU CA C 13 53.2 0.1 . 1 . . . . . . . . 5505 1 378 . 1 1 32 32 LEU CB C 13 45.2 0.1 . 1 . . . . . . . . 5505 1 379 . 1 1 32 32 LEU CG C 13 27.4 0.1 . 1 . . . . . . . . 5505 1 380 . 1 1 32 32 LEU CD1 C 13 25.6 0.1 . 2 . . . . . . . . 5505 1 381 . 1 1 32 32 LEU CD2 C 13 23.6 0.1 . 2 . . . . . . . . 5505 1 382 . 1 1 32 32 LEU N N 15 126.0 0.15 . 1 . . . . . . . . 5505 1 383 . 1 1 33 33 ASN H H 1 9.30 0.02 . 1 . . . . . . . . 5505 1 384 . 1 1 33 33 ASN HA H 1 4.92 0.02 . 1 . . . . . . . . 5505 1 385 . 1 1 33 33 ASN HB2 H 1 3.18 0.02 . 2 . . . . . . . . 5505 1 386 . 1 1 33 33 ASN HB3 H 1 2.59 0.02 . 2 . . . . . . . . 5505 1 387 . 1 1 33 33 ASN HD21 H 1 5.17 0.02 . 2 . . . . . . . . 5505 1 388 . 1 1 33 33 ASN HD22 H 1 6.42 0.02 . 2 . . . . . . . . 5505 1 389 . 1 1 33 33 ASN C C 13 172.9 0.1 . 1 . . . . . . . . 5505 1 390 . 1 1 33 33 ASN CA C 13 54.3 0.1 . 1 . . . . . . . . 5505 1 391 . 1 1 33 33 ASN CB C 13 38.8 0.1 . 1 . . . . . . . . 5505 1 392 . 1 1 33 33 ASN N N 15 128.0 0.15 . 1 . . . . . . . . 5505 1 393 . 1 1 33 33 ASN ND2 N 15 105.5 0.15 . 1 . . . . . . . . 5505 1 394 . 1 1 34 34 ASN H H 1 8.77 0.02 . 1 . . . . . . . . 5505 1 395 . 1 1 34 34 ASN HA H 1 5.14 0.02 . 1 . . . . . . . . 5505 1 396 . 1 1 34 34 ASN HB2 H 1 3.53 0.02 . 2 . . . . . . . . 5505 1 397 . 1 1 34 34 ASN HB3 H 1 2.24 0.02 . 2 . . . . . . . . 5505 1 398 . 1 1 34 34 ASN HD21 H 1 7.72 0.02 . 2 . . . . . . . . 5505 1 399 . 1 1 34 34 ASN HD22 H 1 7.94 0.02 . 2 . . . . . . . . 5505 1 400 . 1 1 34 34 ASN C C 13 173.6 0.1 . 1 . . . . . . . . 5505 1 401 . 1 1 34 34 ASN CA C 13 55.3 0.1 . 1 . . . . . . . . 5505 1 402 . 1 1 34 34 ASN CB C 13 41.1 0.1 . 1 . . . . . . . . 5505 1 403 . 1 1 34 34 ASN N N 15 130.6 0.15 . 1 . . . . . . . . 5505 1 404 . 1 1 34 34 ASN ND2 N 15 116.1 0.15 . 1 . . . . . . . . 5505 1 405 . 1 1 35 35 LYS H H 1 8.09 0.02 . 1 . . . . . . . . 5505 1 406 . 1 1 35 35 LYS HA H 1 4.71 0.02 . 1 . . . . . . . . 5505 1 407 . 1 1 35 35 LYS HB2 H 1 1.82 0.02 . 2 . . . . . . . . 5505 1 408 . 1 1 35 35 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 5505 1 409 . 1 1 35 35 LYS HG2 H 1 1.32 0.02 . 4 . . . . . . . . 5505 1 410 . 1 1 35 35 LYS HG3 H 1 1.29 0.02 . 4 . . . . . . . . 5505 1 411 . 1 1 35 35 LYS HD2 H 1 1.74 0.02 . 4 . . . . . . . . 5505 1 412 . 1 1 35 35 LYS HE2 H 1 3.06 0.02 . 2 . . . . . . . . 5505 1 413 . 1 1 35 35 LYS CA C 13 53.9 0.1 . 1 . . . . . . . . 5505 1 414 . 1 1 35 35 LYS CB C 13 38.5 0.1 . 1 . . . . . . . . 5505 1 415 . 1 1 35 35 LYS CG C 13 25.8 0.1 . 1 . . . . . . . . 5505 1 416 . 1 1 35 35 LYS CD C 13 28.4 0.1 . 1 . . . . . . . . 5505 1 417 . 1 1 35 35 LYS CE C 13 42.5 0.1 . 1 . . . . . . . . 5505 1 418 . 1 1 35 35 LYS N N 15 117.6 0.15 . 1 . . . . . . . . 5505 1 419 . 1 1 36 36 VAL H H 1 8.92 0.02 . 1 . . . . . . . . 5505 1 420 . 1 1 36 36 VAL HA H 1 3.66 0.02 . 1 . . . . . . . . 5505 1 421 . 1 1 36 36 VAL HB H 1 2.41 0.02 . 1 . . . . . . . . 5505 1 422 . 1 1 36 36 VAL HG11 H 1 0.70 0.02 . 2 . . . . . . . . 5505 1 423 . 1 1 36 36 VAL HG12 H 1 0.70 0.02 . 2 . . . . . . . . 5505 1 424 . 1 1 36 36 VAL HG13 H 1 0.70 0.02 . 2 . . . . . . . . 5505 1 425 . 1 1 36 36 VAL HG21 H 1 0.93 0.02 . 2 . . . . . . . . 5505 1 426 . 1 1 36 36 VAL HG22 H 1 0.93 0.02 . 2 . . . . . . . . 5505 1 427 . 1 1 36 36 VAL HG23 H 1 0.93 0.02 . 2 . . . . . . . . 5505 1 428 . 1 1 36 36 VAL CA C 13 62.0 0.1 . 1 . . . . . . . . 5505 1 429 . 1 1 36 36 VAL CB C 13 31.3 0.1 . 1 . . . . . . . . 5505 1 430 . 1 1 36 36 VAL CG1 C 13 23.7 0.1 . 2 . . . . . . . . 5505 1 431 . 1 1 36 36 VAL CG2 C 13 20.7 0.1 . 2 . . . . . . . . 5505 1 432 . 1 1 36 36 VAL N N 15 116.0 0.15 . 1 . . . . . . . . 5505 1 433 . 1 1 37 37 PRO HA H 1 3.64 0.02 . 1 . . . . . . . . 5505 1 434 . 1 1 37 37 PRO HB2 H 1 2.18 0.02 . 2 . . . . . . . . 5505 1 435 . 1 1 37 37 PRO HB3 H 1 1.94 0.02 . 2 . . . . . . . . 5505 1 436 . 1 1 37 37 PRO HG2 H 1 1.75 0.02 . 2 . . . . . . . . 5505 1 437 . 1 1 37 37 PRO HG3 H 1 1.51 0.02 . 2 . . . . . . . . 5505 1 438 . 1 1 37 37 PRO HD2 H 1 3.51 0.02 . 2 . . . . . . . . 5505 1 439 . 1 1 37 37 PRO HD3 H 1 3.23 0.02 . 2 . . . . . . . . 5505 1 440 . 1 1 37 37 PRO CA C 13 61.6 0.1 . 1 . . . . . . . . 5505 1 441 . 1 1 37 37 PRO CB C 13 31.2 0.1 . 1 . . . . . . . . 5505 1 442 . 1 1 37 37 PRO CG C 13 27.0 0.1 . 1 . . . . . . . . 5505 1 443 . 1 1 37 37 PRO CD C 13 50.5 0.1 . 1 . . . . . . . . 5505 1 444 . 1 1 38 38 PRO HA H 1 4.90 0.02 . 1 . . . . . . . . 5505 1 445 . 1 1 38 38 PRO HB2 H 1 2.39 0.02 . 2 . . . . . . . . 5505 1 446 . 1 1 38 38 PRO HB3 H 1 1.81 0.02 . 2 . . . . . . . . 5505 1 447 . 1 1 38 38 PRO HG2 H 1 1.81 0.02 . 2 . . . . . . . . 5505 1 448 . 1 1 38 38 PRO HG3 H 1 1.74 0.02 . 2 . . . . . . . . 5505 1 449 . 1 1 38 38 PRO HD2 H 1 3.53 0.02 . 2 . . . . . . . . 5505 1 450 . 1 1 38 38 PRO C C 13 173.1 0.1 . 1 . . . . . . . . 5505 1 451 . 1 1 38 38 PRO CA C 13 62.0 0.1 . 1 . . . . . . . . 5505 1 452 . 1 1 38 38 PRO CB C 13 37.5 0.1 . 1 . . . . . . . . 5505 1 453 . 1 1 38 38 PRO CG C 13 24.7 0.1 . 1 . . . . . . . . 5505 1 454 . 1 1 38 38 PRO CD C 13 51.0 0.1 . 1 . . . . . . . . 5505 1 455 . 1 1 39 39 HIS H H 1 7.16 0.02 . 1 . . . . . . . . 5505 1 456 . 1 1 39 39 HIS HA H 1 5.96 0.02 . 1 . . . . . . . . 5505 1 457 . 1 1 39 39 HIS HB2 H 1 3.54 0.02 . 2 . . . . . . . . 5505 1 458 . 1 1 39 39 HIS HB3 H 1 2.58 0.02 . 2 . . . . . . . . 5505 1 459 . 1 1 39 39 HIS HD1 H 1 7.50 0.02 . 1 . . . . . . . . 5505 1 460 . 1 1 39 39 HIS HE1 H 1 7.05 0.02 . 3 . . . . . . . . 5505 1 461 . 1 1 39 39 HIS HE2 H 1 11.52 0.02 . 3 . . . . . . . . 5505 1 462 . 1 1 39 39 HIS C C 13 175.5 0.1 . 1 . . . . . . . . 5505 1 463 . 1 1 39 39 HIS CA C 13 54.5 0.1 . 1 . . . . . . . . 5505 1 464 . 1 1 39 39 HIS CB C 13 38.6 0.1 . 1 . . . . . . . . 5505 1 465 . 1 1 39 39 HIS CD2 C 13 119.7 0.1 . 1 . . . . . . . . 5505 1 466 . 1 1 39 39 HIS CE1 C 13 138.0 0.1 . 1 . . . . . . . . 5505 1 467 . 1 1 39 39 HIS N N 15 113.3 0.15 . 1 . . . . . . . . 5505 1 468 . 1 1 39 39 HIS NE2 N 15 165.0 0.15 . 1 . . . . . . . . 5505 1 469 . 1 1 40 40 ASN H H 1 9.83 0.02 . 1 . . . . . . . . 5505 1 470 . 1 1 40 40 ASN HA H 1 4.61 0.02 . 1 . . . . . . . . 5505 1 471 . 1 1 40 40 ASN HB2 H 1 2.69 0.02 . 2 . . . . . . . . 5505 1 472 . 1 1 40 40 ASN HB3 H 1 3.68 0.02 . 2 . . . . . . . . 5505 1 473 . 1 1 40 40 ASN HD21 H 1 7.12 0.02 . 2 . . . . . . . . 5505 1 474 . 1 1 40 40 ASN HD22 H 1 7.66 0.02 . 2 . . . . . . . . 5505 1 475 . 1 1 40 40 ASN C C 13 171.5 0.1 . 1 . . . . . . . . 5505 1 476 . 1 1 40 40 ASN CA C 13 52.7 0.1 . 1 . . . . . . . . 5505 1 477 . 1 1 40 40 ASN CB C 13 39.4 0.1 . 1 . . . . . . . . 5505 1 478 . 1 1 40 40 ASN N N 15 123.8 0.15 . 1 . . . . . . . . 5505 1 479 . 1 1 40 40 ASN ND2 N 15 106.6 0.15 . 1 . . . . . . . . 5505 1 480 . 1 1 41 41 VAL H H 1 6.92 0.02 . 1 . . . . . . . . 5505 1 481 . 1 1 41 41 VAL HA H 1 4.26 0.02 . 1 . . . . . . . . 5505 1 482 . 1 1 41 41 VAL HB H 1 1.46 0.02 . 1 . . . . . . . . 5505 1 483 . 1 1 41 41 VAL HG11 H 1 0.26 0.02 . 2 . . . . . . . . 5505 1 484 . 1 1 41 41 VAL HG12 H 1 0.26 0.02 . 2 . . . . . . . . 5505 1 485 . 1 1 41 41 VAL HG13 H 1 0.26 0.02 . 2 . . . . . . . . 5505 1 486 . 1 1 41 41 VAL HG21 H 1 -0.23 0.02 . 2 . . . . . . . . 5505 1 487 . 1 1 41 41 VAL HG22 H 1 -0.23 0.02 . 2 . . . . . . . . 5505 1 488 . 1 1 41 41 VAL HG23 H 1 -0.23 0.02 . 2 . . . . . . . . 5505 1 489 . 1 1 41 41 VAL C C 13 173.7 0.1 . 1 . . . . . . . . 5505 1 490 . 1 1 41 41 VAL CA C 13 61.8 0.1 . 1 . . . . . . . . 5505 1 491 . 1 1 41 41 VAL CB C 13 34.8 0.1 . 1 . . . . . . . . 5505 1 492 . 1 1 41 41 VAL CG1 C 13 20.1 0.1 . 2 . . . . . . . . 5505 1 493 . 1 1 41 41 VAL CG2 C 13 20.4 0.1 . 2 . . . . . . . . 5505 1 494 . 1 1 41 41 VAL N N 15 109.7 0.15 . 1 . . . . . . . . 5505 1 495 . 1 1 42 42 VAL H H 1 9.40 0.02 . 1 . . . . . . . . 5505 1 496 . 1 1 42 42 VAL HA H 1 4.00 0.02 . 1 . . . . . . . . 5505 1 497 . 1 1 42 42 VAL HB H 1 1.48 0.02 . 1 . . . . . . . . 5505 1 498 . 1 1 42 42 VAL HG11 H 1 0.77 0.02 . 2 . . . . . . . . 5505 1 499 . 1 1 42 42 VAL HG12 H 1 0.77 0.02 . 2 . . . . . . . . 5505 1 500 . 1 1 42 42 VAL HG13 H 1 0.77 0.02 . 2 . . . . . . . . 5505 1 501 . 1 1 42 42 VAL HG21 H 1 0.73 0.02 . 2 . . . . . . . . 5505 1 502 . 1 1 42 42 VAL HG22 H 1 0.73 0.02 . 2 . . . . . . . . 5505 1 503 . 1 1 42 42 VAL HG23 H 1 0.73 0.02 . 2 . . . . . . . . 5505 1 504 . 1 1 42 42 VAL C C 13 174.2 0.1 . 1 . . . . . . . . 5505 1 505 . 1 1 42 42 VAL CA C 13 61.7 0.1 . 1 . . . . . . . . 5505 1 506 . 1 1 42 42 VAL CB C 13 34.5 0.1 . 1 . . . . . . . . 5505 1 507 . 1 1 42 42 VAL CG1 C 13 21.7 0.1 . 2 . . . . . . . . 5505 1 508 . 1 1 42 42 VAL CG2 C 13 21.5 0.1 . 2 . . . . . . . . 5505 1 509 . 1 1 42 42 VAL N N 15 129.1 0.15 . 1 . . . . . . . . 5505 1 510 . 1 1 43 43 PHE H H 1 8.69 0.02 . 1 . . . . . . . . 5505 1 511 . 1 1 43 43 PHE HA H 1 4.31 0.02 . 1 . . . . . . . . 5505 1 512 . 1 1 43 43 PHE HB2 H 1 3.29 0.02 . 2 . . . . . . . . 5505 1 513 . 1 1 43 43 PHE HB3 H 1 2.95 0.02 . 2 . . . . . . . . 5505 1 514 . 1 1 43 43 PHE HD1 H 1 7.21 0.02 . 3 . . . . . . . . 5505 1 515 . 1 1 43 43 PHE HE1 H 1 6.93 0.02 . 3 . . . . . . . . 5505 1 516 . 1 1 43 43 PHE HZ H 1 6.63 0.02 . 1 . . . . . . . . 5505 1 517 . 1 1 43 43 PHE CA C 13 57.4 0.1 . 1 . . . . . . . . 5505 1 518 . 1 1 43 43 PHE CB C 13 37.6 0.1 . 1 . . . . . . . . 5505 1 519 . 1 1 43 43 PHE CD1 C 13 132.0 0.1 . 3 . . . . . . . . 5505 1 520 . 1 1 43 43 PHE CE1 C 13 130.7 0.1 . 3 . . . . . . . . 5505 1 521 . 1 1 43 43 PHE CZ C 13 127.8 0.1 . 1 . . . . . . . . 5505 1 522 . 1 1 43 43 PHE N N 15 126.2 0.15 . 1 . . . . . . . . 5505 1 523 . 1 1 44 44 ASP H H 1 8.36 0.02 . 1 . . . . . . . . 5505 1 524 . 1 1 44 44 ASP HA H 1 4.49 0.02 . 1 . . . . . . . . 5505 1 525 . 1 1 44 44 ASP HB2 H 1 2.78 0.02 . 2 . . . . . . . . 5505 1 526 . 1 1 44 44 ASP HB3 H 1 2.47 0.02 . 2 . . . . . . . . 5505 1 527 . 1 1 44 44 ASP C C 13 177.2 0.1 . 1 . . . . . . . . 5505 1 528 . 1 1 44 44 ASP CA C 13 55.3 0.1 . 1 . . . . . . . . 5505 1 529 . 1 1 44 44 ASP CB C 13 45.3 0.1 . 1 . . . . . . . . 5505 1 530 . 1 1 44 44 ASP N N 15 124.9 0.15 . 1 . . . . . . . . 5505 1 531 . 1 1 45 45 ALA H H 1 8.60 0.02 . 1 . . . . . . . . 5505 1 532 . 1 1 45 45 ALA HA H 1 3.72 0.02 . 1 . . . . . . . . 5505 1 533 . 1 1 45 45 ALA HB1 H 1 1.43 0.02 . 1 . . . . . . . . 5505 1 534 . 1 1 45 45 ALA HB2 H 1 1.43 0.02 . 1 . . . . . . . . 5505 1 535 . 1 1 45 45 ALA HB3 H 1 1.43 0.02 . 1 . . . . . . . . 5505 1 536 . 1 1 45 45 ALA C C 13 176.1 0.1 . 1 . . . . . . . . 5505 1 537 . 1 1 45 45 ALA CA C 13 54.9 0.1 . 1 . . . . . . . . 5505 1 538 . 1 1 45 45 ALA CB C 13 19.7 0.1 . 1 . . . . . . . . 5505 1 539 . 1 1 45 45 ALA N N 15 128.9 0.15 . 1 . . . . . . . . 5505 1 540 . 1 1 46 46 ALA H H 1 8.42 0.02 . 1 . . . . . . . . 5505 1 541 . 1 1 46 46 ALA HA H 1 4.42 0.02 . 1 . . . . . . . . 5505 1 542 . 1 1 46 46 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5505 1 543 . 1 1 46 46 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5505 1 544 . 1 1 46 46 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5505 1 545 . 1 1 46 46 ALA C C 13 175.4 0.1 . 1 . . . . . . . . 5505 1 546 . 1 1 46 46 ALA CA C 13 52.4 0.1 . 1 . . . . . . . . 5505 1 547 . 1 1 46 46 ALA CB C 13 20.6 0.1 . 1 . . . . . . . . 5505 1 548 . 1 1 46 46 ALA N N 15 118.2 0.15 . 1 . . . . . . . . 5505 1 549 . 1 1 47 47 LEU H H 1 8.64 0.02 . 1 . . . . . . . . 5505 1 550 . 1 1 47 47 LEU HA H 1 4.60 0.02 . 1 . . . . . . . . 5505 1 551 . 1 1 47 47 LEU HB2 H 1 1.80 0.02 . 2 . . . . . . . . 5505 1 552 . 1 1 47 47 LEU HB3 H 1 1.68 0.02 . 2 . . . . . . . . 5505 1 553 . 1 1 47 47 LEU HG H 1 1.64 0.02 . 1 . . . . . . . . 5505 1 554 . 1 1 47 47 LEU HD11 H 1 0.91 0.02 . 2 . . . . . . . . 5505 1 555 . 1 1 47 47 LEU HD12 H 1 0.91 0.02 . 2 . . . . . . . . 5505 1 556 . 1 1 47 47 LEU HD13 H 1 0.91 0.02 . 2 . . . . . . . . 5505 1 557 . 1 1 47 47 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 5505 1 558 . 1 1 47 47 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 5505 1 559 . 1 1 47 47 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 5505 1 560 . 1 1 47 47 LEU C C 13 175.3 0.1 . 1 . . . . . . . . 5505 1 561 . 1 1 47 47 LEU CA C 13 53.2 0.1 . 1 . . . . . . . . 5505 1 562 . 1 1 47 47 LEU CB C 13 39.3 0.1 . 1 . . . . . . . . 5505 1 563 . 1 1 47 47 LEU CG C 13 25.9 0.1 . 1 . . . . . . . . 5505 1 564 . 1 1 47 47 LEU CD1 C 13 25.9 0.1 . 2 . . . . . . . . 5505 1 565 . 1 1 47 47 LEU CD2 C 13 22.3 0.1 . 2 . . . . . . . . 5505 1 566 . 1 1 47 47 LEU N N 15 123.9 0.15 . 1 . . . . . . . . 5505 1 567 . 1 1 48 48 ASN H H 1 8.03 0.02 . 1 . . . . . . . . 5505 1 568 . 1 1 48 48 ASN HA H 1 5.25 0.02 . 1 . . . . . . . . 5505 1 569 . 1 1 48 48 ASN HB2 H 1 3.46 0.02 . 2 . . . . . . . . 5505 1 570 . 1 1 48 48 ASN HB3 H 1 2.22 0.02 . 2 . . . . . . . . 5505 1 571 . 1 1 48 48 ASN HD21 H 1 6.39 0.02 . 2 . . . . . . . . 5505 1 572 . 1 1 48 48 ASN HD22 H 1 7.18 0.02 . 2 . . . . . . . . 5505 1 573 . 1 1 48 48 ASN CA C 13 51.3 0.1 . 1 . . . . . . . . 5505 1 574 . 1 1 48 48 ASN CB C 13 40.3 0.1 . 1 . . . . . . . . 5505 1 575 . 1 1 48 48 ASN N N 15 115.2 0.15 . 1 . . . . . . . . 5505 1 576 . 1 1 48 48 ASN ND2 N 15 116.1 0.15 . 1 . . . . . . . . 5505 1 577 . 1 1 49 49 PRO HA H 1 4.30 0.02 . 1 . . . . . . . . 5505 1 578 . 1 1 49 49 PRO HB2 H 1 2.53 0.02 . 2 . . . . . . . . 5505 1 579 . 1 1 49 49 PRO HB3 H 1 1.50 0.02 . 2 . . . . . . . . 5505 1 580 . 1 1 49 49 PRO HG2 H 1 1.67 0.02 . 2 . . . . . . . . 5505 1 581 . 1 1 49 49 PRO HG3 H 1 1.51 0.02 . 2 . . . . . . . . 5505 1 582 . 1 1 49 49 PRO HD2 H 1 2.57 0.02 . 2 . . . . . . . . 5505 1 583 . 1 1 49 49 PRO HD3 H 1 2.27 0.02 . 2 . . . . . . . . 5505 1 584 . 1 1 49 49 PRO C C 13 176.8 0.1 . 1 . . . . . . . . 5505 1 585 . 1 1 49 49 PRO CA C 13 65.5 0.1 . 1 . . . . . . . . 5505 1 586 . 1 1 49 49 PRO CB C 13 32.8 0.1 . 1 . . . . . . . . 5505 1 587 . 1 1 49 49 PRO CG C 13 28.8 0.1 . 1 . . . . . . . . 5505 1 588 . 1 1 49 49 PRO CD C 13 49.5 0.1 . 1 . . . . . . . . 5505 1 589 . 1 1 50 50 ALA H H 1 6.96 0.02 . 1 . . . . . . . . 5505 1 590 . 1 1 50 50 ALA HA H 1 4.53 0.02 . 1 . . . . . . . . 5505 1 591 . 1 1 50 50 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 5505 1 592 . 1 1 50 50 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 5505 1 593 . 1 1 50 50 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 5505 1 594 . 1 1 50 50 ALA C C 13 175.5 0.1 . 1 . . . . . . . . 5505 1 595 . 1 1 50 50 ALA CA C 13 50.8 0.1 . 1 . . . . . . . . 5505 1 596 . 1 1 50 50 ALA CB C 13 20.1 0.1 . 1 . . . . . . . . 5505 1 597 . 1 1 50 50 ALA N N 15 116.2 0.15 . 1 . . . . . . . . 5505 1 598 . 1 1 51 51 LYS H H 1 7.92 0.02 . 1 . . . . . . . . 5505 1 599 . 1 1 51 51 LYS HA H 1 3.86 0.02 . 1 . . . . . . . . 5505 1 600 . 1 1 51 51 LYS HB2 H 1 1.98 0.02 . 2 . . . . . . . . 5505 1 601 . 1 1 51 51 LYS HG2 H 1 1.45 0.02 . 4 . . . . . . . . 5505 1 602 . 1 1 51 51 LYS HD2 H 1 1.67 0.02 . 4 . . . . . . . . 5505 1 603 . 1 1 51 51 LYS HE2 H 1 3.06 0.02 . 2 . . . . . . . . 5505 1 604 . 1 1 51 51 LYS C C 13 175.2 0.1 . 1 . . . . . . . . 5505 1 605 . 1 1 51 51 LYS CA C 13 57.2 0.1 . 1 . . . . . . . . 5505 1 606 . 1 1 51 51 LYS CB C 13 30.3 0.1 . 1 . . . . . . . . 5505 1 607 . 1 1 51 51 LYS CG C 13 25.0 0.1 . 1 . . . . . . . . 5505 1 608 . 1 1 51 51 LYS CD C 13 29.5 0.1 . 1 . . . . . . . . 5505 1 609 . 1 1 51 51 LYS CE C 13 42.4 0.1 . 1 . . . . . . . . 5505 1 610 . 1 1 51 51 LYS N N 15 121.2 0.15 . 1 . . . . . . . . 5505 1 611 . 1 1 52 52 SER H H 1 8.20 0.02 . 1 . . . . . . . . 5505 1 612 . 1 1 52 52 SER HA H 1 4.90 0.02 . 1 . . . . . . . . 5505 1 613 . 1 1 52 52 SER HB2 H 1 3.77 0.02 . 2 . . . . . . . . 5505 1 614 . 1 1 52 52 SER HB3 H 1 3.66 0.02 . 2 . . . . . . . . 5505 1 615 . 1 1 52 52 SER CA C 13 55.3 0.1 . 1 . . . . . . . . 5505 1 616 . 1 1 52 52 SER CB C 13 64.5 0.1 . 1 . . . . . . . . 5505 1 617 . 1 1 52 52 SER N N 15 110.5 0.15 . 1 . . . . . . . . 5505 1 618 . 1 1 53 53 ALA H H 1 9.18 0.02 . 1 . . . . . . . . 5505 1 619 . 1 1 53 53 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5505 1 620 . 1 1 53 53 ALA HB1 H 1 1.51 0.02 . 1 . . . . . . . . 5505 1 621 . 1 1 53 53 ALA HB2 H 1 1.51 0.02 . 1 . . . . . . . . 5505 1 622 . 1 1 53 53 ALA HB3 H 1 1.51 0.02 . 1 . . . . . . . . 5505 1 623 . 1 1 53 53 ALA C C 13 180.5 0.1 . 1 . . . . . . . . 5505 1 624 . 1 1 53 53 ALA CA C 13 54.6 0.1 . 1 . . . . . . . . 5505 1 625 . 1 1 53 53 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 5505 1 626 . 1 1 53 53 ALA N N 15 134.8 0.15 . 1 . . . . . . . . 5505 1 627 . 1 1 54 54 ASP H H 1 8.40 0.02 . 1 . . . . . . . . 5505 1 628 . 1 1 54 54 ASP HA H 1 4.36 0.02 . 1 . . . . . . . . 5505 1 629 . 1 1 54 54 ASP HB2 H 1 2.62 0.02 . 2 . . . . . . . . 5505 1 630 . 1 1 54 54 ASP HB3 H 1 2.43 0.02 . 2 . . . . . . . . 5505 1 631 . 1 1 54 54 ASP C C 13 178.8 0.1 . 1 . . . . . . . . 5505 1 632 . 1 1 54 54 ASP CA C 13 57.4 0.1 . 1 . . . . . . . . 5505 1 633 . 1 1 54 54 ASP CB C 13 40.5 0.1 . 1 . . . . . . . . 5505 1 634 . 1 1 54 54 ASP N N 15 120.8 0.15 . 1 . . . . . . . . 5505 1 635 . 1 1 55 55 LEU H H 1 8.12 0.02 . 1 . . . . . . . . 5505 1 636 . 1 1 55 55 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . 5505 1 637 . 1 1 55 55 LEU HB2 H 1 1.81 0.02 . 2 . . . . . . . . 5505 1 638 . 1 1 55 55 LEU HB3 H 1 1.60 0.02 . 2 . . . . . . . . 5505 1 639 . 1 1 55 55 LEU HG H 1 1.42 0.02 . 1 . . . . . . . . 5505 1 640 . 1 1 55 55 LEU HD11 H 1 1.10 0.02 . 2 . . . . . . . . 5505 1 641 . 1 1 55 55 LEU HD12 H 1 1.10 0.02 . 2 . . . . . . . . 5505 1 642 . 1 1 55 55 LEU HD13 H 1 1.10 0.02 . 2 . . . . . . . . 5505 1 643 . 1 1 55 55 LEU HD21 H 1 0.85 0.02 . 2 . . . . . . . . 5505 1 644 . 1 1 55 55 LEU HD22 H 1 0.85 0.02 . 2 . . . . . . . . 5505 1 645 . 1 1 55 55 LEU HD23 H 1 0.85 0.02 . 2 . . . . . . . . 5505 1 646 . 1 1 55 55 LEU C C 13 179.3 0.1 . 1 . . . . . . . . 5505 1 647 . 1 1 55 55 LEU CA C 13 57.3 0.1 . 1 . . . . . . . . 5505 1 648 . 1 1 55 55 LEU CB C 13 41.6 0.1 . 1 . . . . . . . . 5505 1 649 . 1 1 55 55 LEU CG C 13 27.3 0.1 . 1 . . . . . . . . 5505 1 650 . 1 1 55 55 LEU CD1 C 13 26.4 0.1 . 2 . . . . . . . . 5505 1 651 . 1 1 55 55 LEU CD2 C 13 21.6 0.1 . 2 . . . . . . . . 5505 1 652 . 1 1 55 55 LEU N N 15 124.4 0.15 . 1 . . . . . . . . 5505 1 653 . 1 1 56 56 ALA H H 1 7.54 0.02 . 1 . . . . . . . . 5505 1 654 . 1 1 56 56 ALA HA H 1 3.74 0.02 . 1 . . . . . . . . 5505 1 655 . 1 1 56 56 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 5505 1 656 . 1 1 56 56 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 5505 1 657 . 1 1 56 56 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 5505 1 658 . 1 1 56 56 ALA C C 13 181.0 0.1 . 1 . . . . . . . . 5505 1 659 . 1 1 56 56 ALA CA C 13 55.6 0.1 . 1 . . . . . . . . 5505 1 660 . 1 1 56 56 ALA CB C 13 18.5 0.1 . 1 . . . . . . . . 5505 1 661 . 1 1 56 56 ALA N N 15 120.3 0.15 . 1 . . . . . . . . 5505 1 662 . 1 1 57 57 LYS H H 1 8.52 0.02 . 1 . . . . . . . . 5505 1 663 . 1 1 57 57 LYS HA H 1 4.00 0.02 . 1 . . . . . . . . 5505 1 664 . 1 1 57 57 LYS HB2 H 1 1.99 0.02 . 2 . . . . . . . . 5505 1 665 . 1 1 57 57 LYS HB3 H 1 1.61 0.02 . 2 . . . . . . . . 5505 1 666 . 1 1 57 57 LYS HG2 H 1 1.46 0.02 . 4 . . . . . . . . 5505 1 667 . 1 1 57 57 LYS HD2 H 1 1.71 0.02 . 4 . . . . . . . . 5505 1 668 . 1 1 57 57 LYS HE2 H 1 2.97 0.02 . 2 . . . . . . . . 5505 1 669 . 1 1 57 57 LYS C C 13 179.9 0.1 . 1 . . . . . . . . 5505 1 670 . 1 1 57 57 LYS CA C 13 60.2 0.1 . 1 . . . . . . . . 5505 1 671 . 1 1 57 57 LYS CB C 13 32.3 0.1 . 1 . . . . . . . . 5505 1 672 . 1 1 57 57 LYS CG C 13 25.0 0.1 . 1 . . . . . . . . 5505 1 673 . 1 1 57 57 LYS CD C 13 28.4 0.1 . 1 . . . . . . . . 5505 1 674 . 1 1 57 57 LYS CE C 13 42.5 0.1 . 1 . . . . . . . . 5505 1 675 . 1 1 57 57 LYS N N 15 121.6 0.15 . 1 . . . . . . . . 5505 1 676 . 1 1 58 58 SER H H 1 7.71 0.02 . 1 . . . . . . . . 5505 1 677 . 1 1 58 58 SER HA H 1 4.24 0.02 . 1 . . . . . . . . 5505 1 678 . 1 1 58 58 SER HB2 H 1 3.96 0.02 . 2 . . . . . . . . 5505 1 679 . 1 1 58 58 SER C C 13 174.7 0.1 . 1 . . . . . . . . 5505 1 680 . 1 1 58 58 SER CA C 13 61.2 0.1 . 1 . . . . . . . . 5505 1 681 . 1 1 58 58 SER CB C 13 63.1 0.1 . 1 . . . . . . . . 5505 1 682 . 1 1 58 58 SER N N 15 115.9 0.15 . 1 . . . . . . . . 5505 1 683 . 1 1 59 59 LEU H H 1 6.86 0.02 . 1 . . . . . . . . 5505 1 684 . 1 1 59 59 LEU HA H 1 3.97 0.02 . 1 . . . . . . . . 5505 1 685 . 1 1 59 59 LEU HB2 H 1 0.75 0.02 . 2 . . . . . . . . 5505 1 686 . 1 1 59 59 LEU HB3 H 1 0.06 0.02 . 2 . . . . . . . . 5505 1 687 . 1 1 59 59 LEU HG H 1 1.44 0.02 . 1 . . . . . . . . 5505 1 688 . 1 1 59 59 LEU HD11 H 1 -0.08 0.02 . 2 . . . . . . . . 5505 1 689 . 1 1 59 59 LEU HD12 H 1 -0.08 0.02 . 2 . . . . . . . . 5505 1 690 . 1 1 59 59 LEU HD13 H 1 -0.08 0.02 . 2 . . . . . . . . 5505 1 691 . 1 1 59 59 LEU HD21 H 1 -0.47 0.02 . 2 . . . . . . . . 5505 1 692 . 1 1 59 59 LEU HD22 H 1 -0.47 0.02 . 2 . . . . . . . . 5505 1 693 . 1 1 59 59 LEU HD23 H 1 -0.47 0.02 . 2 . . . . . . . . 5505 1 694 . 1 1 59 59 LEU C C 13 176.4 0.1 . 1 . . . . . . . . 5505 1 695 . 1 1 59 59 LEU CA C 13 54.6 0.1 . 1 . . . . . . . . 5505 1 696 . 1 1 59 59 LEU CB C 13 42.2 0.1 . 1 . . . . . . . . 5505 1 697 . 1 1 59 59 LEU CG C 13 25.0 0.1 . 1 . . . . . . . . 5505 1 698 . 1 1 59 59 LEU CD1 C 13 26.2 0.1 . 2 . . . . . . . . 5505 1 699 . 1 1 59 59 LEU CD2 C 13 20.0 0.1 . 2 . . . . . . . . 5505 1 700 . 1 1 59 59 LEU N N 15 121.3 0.15 . 1 . . . . . . . . 5505 1 701 . 1 1 60 60 SER H H 1 6.93 0.02 . 1 . . . . . . . . 5505 1 702 . 1 1 60 60 SER HA H 1 4.38 0.02 . 1 . . . . . . . . 5505 1 703 . 1 1 60 60 SER HB2 H 1 4.09 0.02 . 2 . . . . . . . . 5505 1 704 . 1 1 60 60 SER HB3 H 1 4.15 0.02 . 2 . . . . . . . . 5505 1 705 . 1 1 60 60 SER HG H 1 5.80 0.02 . 1 . . . . . . . . 5505 1 706 . 1 1 60 60 SER C C 13 172.0 0.1 . 1 . . . . . . . . 5505 1 707 . 1 1 60 60 SER CA C 13 60.6 0.1 . 1 . . . . . . . . 5505 1 708 . 1 1 60 60 SER CB C 13 65.9 0.1 . 1 . . . . . . . . 5505 1 709 . 1 1 60 60 SER N N 15 111.8 0.15 . 1 . . . . . . . . 5505 1 710 . 1 1 61 61 HIS H H 1 9.60 0.02 . 1 . . . . . . . . 5505 1 711 . 1 1 61 61 HIS HA H 1 4.71 0.02 . 1 . . . . . . . . 5505 1 712 . 1 1 61 61 HIS HB2 H 1 3.34 0.02 . 2 . . . . . . . . 5505 1 713 . 1 1 61 61 HIS HB3 H 1 2.93 0.02 . 2 . . . . . . . . 5505 1 714 . 1 1 61 61 HIS HD1 H 1 6.76 0.02 . 2 . . . . . . . . 5505 1 715 . 1 1 61 61 HIS HE1 H 1 8.49 0.02 . 3 . . . . . . . . 5505 1 716 . 1 1 61 61 HIS C C 13 175.1 0.1 . 1 . . . . . . . . 5505 1 717 . 1 1 61 61 HIS CA C 13 54.5 0.1 . 1 . . . . . . . . 5505 1 718 . 1 1 61 61 HIS CB C 13 29.4 0.1 . 1 . . . . . . . . 5505 1 719 . 1 1 61 61 HIS CD2 C 13 119.1 0.1 . 1 . . . . . . . . 5505 1 720 . 1 1 61 61 HIS CE1 C 13 137.5 0.1 . 1 . . . . . . . . 5505 1 721 . 1 1 61 61 HIS N N 15 122.0 0.15 . 1 . . . . . . . . 5505 1 722 . 1 1 62 62 LYS H H 1 8.76 0.02 . 1 . . . . . . . . 5505 1 723 . 1 1 62 62 LYS HA H 1 3.87 0.02 . 1 . . . . . . . . 5505 1 724 . 1 1 62 62 LYS HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5505 1 725 . 1 1 62 62 LYS HG2 H 1 1.42 0.02 . 4 . . . . . . . . 5505 1 726 . 1 1 62 62 LYS HG3 H 1 1.48 0.02 . 4 . . . . . . . . 5505 1 727 . 1 1 62 62 LYS HD2 H 1 1.69 0.02 . 4 . . . . . . . . 5505 1 728 . 1 1 62 62 LYS HE2 H 1 3.00 0.02 . 2 . . . . . . . . 5505 1 729 . 1 1 62 62 LYS C C 13 177.2 0.1 . 1 . . . . . . . . 5505 1 730 . 1 1 62 62 LYS CA C 13 57.7 0.1 . 1 . . . . . . . . 5505 1 731 . 1 1 62 62 LYS CB C 13 33.3 0.1 . 1 . . . . . . . . 5505 1 732 . 1 1 62 62 LYS CG C 13 25.5 0.1 . 1 . . . . . . . . 5505 1 733 . 1 1 62 62 LYS CD C 13 29.1 0.1 . 1 . . . . . . . . 5505 1 734 . 1 1 62 62 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5505 1 735 . 1 1 62 62 LYS N N 15 123.8 0.15 . 1 . . . . . . . . 5505 1 736 . 1 1 63 63 GLN H H 1 8.36 0.02 . 1 . . . . . . . . 5505 1 737 . 1 1 63 63 GLN HA H 1 4.09 0.02 . 1 . . . . . . . . 5505 1 738 . 1 1 63 63 GLN HB2 H 1 2.02 0.02 . 2 . . . . . . . . 5505 1 739 . 1 1 63 63 GLN HG2 H 1 2.49 0.02 . 2 . . . . . . . . 5505 1 740 . 1 1 63 63 GLN HG3 H 1 2.45 0.02 . 2 . . . . . . . . 5505 1 741 . 1 1 63 63 GLN C C 13 175.7 0.1 . 1 . . . . . . . . 5505 1 742 . 1 1 63 63 GLN CA C 13 56.7 0.1 . 1 . . . . . . . . 5505 1 743 . 1 1 63 63 GLN CB C 13 28.1 0.1 . 1 . . . . . . . . 5505 1 744 . 1 1 63 63 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . 5505 1 745 . 1 1 63 63 GLN N N 15 120.9 0.15 . 1 . . . . . . . . 5505 1 746 . 1 1 63 63 GLN NE2 N 15 113.3 0.15 . 1 . . . . . . . . 5505 1 747 . 1 1 64 64 LEU H H 1 8.19 0.02 . 1 . . . . . . . . 5505 1 748 . 1 1 64 64 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . 5505 1 749 . 1 1 64 64 LEU HB2 H 1 1.73 0.02 . 2 . . . . . . . . 5505 1 750 . 1 1 64 64 LEU HB3 H 1 1.15 0.02 . 2 . . . . . . . . 5505 1 751 . 1 1 64 64 LEU HG H 1 1.81 0.02 . 1 . . . . . . . . 5505 1 752 . 1 1 64 64 LEU HD11 H 1 0.86 0.02 . 2 . . . . . . . . 5505 1 753 . 1 1 64 64 LEU HD12 H 1 0.86 0.02 . 2 . . . . . . . . 5505 1 754 . 1 1 64 64 LEU HD13 H 1 0.86 0.02 . 2 . . . . . . . . 5505 1 755 . 1 1 64 64 LEU HD21 H 1 0.66 0.02 . 2 . . . . . . . . 5505 1 756 . 1 1 64 64 LEU HD22 H 1 0.66 0.02 . 2 . . . . . . . . 5505 1 757 . 1 1 64 64 LEU HD23 H 1 0.66 0.02 . 2 . . . . . . . . 5505 1 758 . 1 1 64 64 LEU C C 13 177.9 0.1 . 1 . . . . . . . . 5505 1 759 . 1 1 64 64 LEU CA C 13 55.7 0.1 . 1 . . . . . . . . 5505 1 760 . 1 1 64 64 LEU CB C 13 42.2 0.1 . 1 . . . . . . . . 5505 1 761 . 1 1 64 64 LEU CG C 13 28.1 0.1 . 1 . . . . . . . . 5505 1 762 . 1 1 64 64 LEU CD1 C 13 25.4 0.1 . 2 . . . . . . . . 5505 1 763 . 1 1 64 64 LEU CD2 C 13 22.6 0.1 . 2 . . . . . . . . 5505 1 764 . 1 1 64 64 LEU N N 15 122.29 0.15 . 1 . . . . . . . . 5505 1 765 . 1 1 65 65 LEU H H 1 9.46 0.02 . 1 . . . . . . . . 5505 1 766 . 1 1 65 65 LEU HA H 1 4.40 0.02 . 1 . . . . . . . . 5505 1 767 . 1 1 65 65 LEU HB2 H 1 1.83 0.02 . 2 . . . . . . . . 5505 1 768 . 1 1 65 65 LEU HB3 H 1 1.18 0.02 . 2 . . . . . . . . 5505 1 769 . 1 1 65 65 LEU HG H 1 1.76 0.02 . 1 . . . . . . . . 5505 1 770 . 1 1 65 65 LEU HD11 H 1 0.74 0.02 . 2 . . . . . . . . 5505 1 771 . 1 1 65 65 LEU HD12 H 1 0.74 0.02 . 2 . . . . . . . . 5505 1 772 . 1 1 65 65 LEU HD13 H 1 0.74 0.02 . 2 . . . . . . . . 5505 1 773 . 1 1 65 65 LEU HD21 H 1 0.67 0.02 . 2 . . . . . . . . 5505 1 774 . 1 1 65 65 LEU HD22 H 1 0.67 0.02 . 2 . . . . . . . . 5505 1 775 . 1 1 65 65 LEU HD23 H 1 0.67 0.02 . 2 . . . . . . . . 5505 1 776 . 1 1 65 65 LEU C C 13 176.8 0.1 . 1 . . . . . . . . 5505 1 777 . 1 1 65 65 LEU CA C 13 55.2 0.1 . 1 . . . . . . . . 5505 1 778 . 1 1 65 65 LEU CB C 13 41.2 0.1 . 1 . . . . . . . . 5505 1 779 . 1 1 65 65 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 5505 1 780 . 1 1 65 65 LEU CD1 C 13 25.8 0.1 . 2 . . . . . . . . 5505 1 781 . 1 1 65 65 LEU CD2 C 13 24.3 0.1 . 2 . . . . . . . . 5505 1 782 . 1 1 65 65 LEU N N 15 125.6 0.15 . 1 . . . . . . . . 5505 1 783 . 1 1 66 66 MET H H 1 8.07 0.02 . 1 . . . . . . . . 5505 1 784 . 1 1 66 66 MET HA H 1 4.46 0.02 . 1 . . . . . . . . 5505 1 785 . 1 1 66 66 MET HB2 H 1 2.09 0.02 . 2 . . . . . . . . 5505 1 786 . 1 1 66 66 MET HG2 H 1 2.69 0.02 . 2 . . . . . . . . 5505 1 787 . 1 1 66 66 MET HG3 H 1 2.50 0.02 . 2 . . . . . . . . 5505 1 788 . 1 1 66 66 MET HE1 H 1 2.04 0.02 . 1 . . . . . . . . 5505 1 789 . 1 1 66 66 MET HE2 H 1 2.04 0.02 . 1 . . . . . . . . 5505 1 790 . 1 1 66 66 MET HE3 H 1 2.04 0.02 . 1 . . . . . . . . 5505 1 791 . 1 1 66 66 MET C C 13 177.3 0.1 . 1 . . . . . . . . 5505 1 792 . 1 1 66 66 MET CA C 13 56.2 0.1 . 1 . . . . . . . . 5505 1 793 . 1 1 66 66 MET CB C 13 33.5 0.1 . 1 . . . . . . . . 5505 1 794 . 1 1 66 66 MET CG C 13 31.9 0.1 . 1 . . . . . . . . 5505 1 795 . 1 1 66 66 MET CE C 13 16.3 0.1 . 1 . . . . . . . . 5505 1 796 . 1 1 66 66 MET N N 15 122.6 0.15 . 1 . . . . . . . . 5505 1 797 . 1 1 67 67 SER H H 1 8.34 0.02 . 1 . . . . . . . . 5505 1 798 . 1 1 67 67 SER HA H 1 5.09 0.02 . 1 . . . . . . . . 5505 1 799 . 1 1 67 67 SER HB2 H 1 3.84 0.02 . 2 . . . . . . . . 5505 1 800 . 1 1 67 67 SER HB3 H 1 3.63 0.02 . 2 . . . . . . . . 5505 1 801 . 1 1 67 67 SER CA C 13 56.1 0.1 . 1 . . . . . . . . 5505 1 802 . 1 1 67 67 SER CB C 13 63.8 0.1 . 1 . . . . . . . . 5505 1 803 . 1 1 67 67 SER N N 15 114.3 0.15 . 1 . . . . . . . . 5505 1 804 . 1 1 68 68 PRO HA H 1 4.03 0.02 . 1 . . . . . . . . 5505 1 805 . 1 1 68 68 PRO HB2 H 1 2.25 0.02 . 2 . . . . . . . . 5505 1 806 . 1 1 68 68 PRO HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5505 1 807 . 1 1 68 68 PRO HG2 H 1 2.43 0.02 . 2 . . . . . . . . 5505 1 808 . 1 1 68 68 PRO HG3 H 1 1.99 0.02 . 2 . . . . . . . . 5505 1 809 . 1 1 68 68 PRO HD2 H 1 3.77 0.02 . 2 . . . . . . . . 5505 1 810 . 1 1 68 68 PRO HD3 H 1 3.94 0.02 . 2 . . . . . . . . 5505 1 811 . 1 1 68 68 PRO C C 13 177.1 0.1 . 1 . . . . . . . . 5505 1 812 . 1 1 68 68 PRO CA C 13 63.9 0.1 . 1 . . . . . . . . 5505 1 813 . 1 1 68 68 PRO CB C 13 31.8 0.1 . 1 . . . . . . . . 5505 1 814 . 1 1 68 68 PRO CG C 13 30.3 0.1 . 1 . . . . . . . . 5505 1 815 . 1 1 68 68 PRO CD C 13 51.6 0.1 . 1 . . . . . . . . 5505 1 816 . 1 1 69 69 GLY H H 1 8.98 0.02 . 1 . . . . . . . . 5505 1 817 . 1 1 69 69 GLY HA2 H 1 4.46 0.02 . 2 . . . . . . . . 5505 1 818 . 1 1 69 69 GLY HA3 H 1 3.65 0.02 . 2 . . . . . . . . 5505 1 819 . 1 1 69 69 GLY C C 13 174.6 0.1 . 1 . . . . . . . . 5505 1 820 . 1 1 69 69 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 5505 1 821 . 1 1 69 69 GLY N N 15 113.6 0.15 . 1 . . . . . . . . 5505 1 822 . 1 1 70 70 GLN H H 1 7.50 0.02 . 1 . . . . . . . . 5505 1 823 . 1 1 70 70 GLN HA H 1 4.43 0.02 . 1 . . . . . . . . 5505 1 824 . 1 1 70 70 GLN HB2 H 1 2.16 0.02 . 2 . . . . . . . . 5505 1 825 . 1 1 70 70 GLN HB3 H 1 2.22 0.02 . 2 . . . . . . . . 5505 1 826 . 1 1 70 70 GLN HG2 H 1 2.48 0.02 . 2 . . . . . . . . 5505 1 827 . 1 1 70 70 GLN HG3 H 1 2.57 0.02 . 2 . . . . . . . . 5505 1 828 . 1 1 70 70 GLN HE21 H 1 7.18 0.02 . 2 . . . . . . . . 5505 1 829 . 1 1 70 70 GLN HE22 H 1 7.65 0.02 . 2 . . . . . . . . 5505 1 830 . 1 1 70 70 GLN C C 13 174.5 0.1 . 1 . . . . . . . . 5505 1 831 . 1 1 70 70 GLN CA C 13 56.8 0.1 . 1 . . . . . . . . 5505 1 832 . 1 1 70 70 GLN CB C 13 31.0 0.1 . 1 . . . . . . . . 5505 1 833 . 1 1 70 70 GLN CG C 13 35.0 0.1 . 1 . . . . . . . . 5505 1 834 . 1 1 70 70 GLN N N 15 120.6 0.15 . 1 . . . . . . . . 5505 1 835 . 1 1 70 70 GLN NE2 N 15 112.2 0.15 . 1 . . . . . . . . 5505 1 836 . 1 1 71 71 SER H H 1 8.63 0.02 . 1 . . . . . . . . 5505 1 837 . 1 1 71 71 SER HA H 1 5.74 0.02 . 1 . . . . . . . . 5505 1 838 . 1 1 71 71 SER HB2 H 1 3.80 0.02 . 2 . . . . . . . . 5505 1 839 . 1 1 71 71 SER HB3 H 1 3.70 0.02 . 2 . . . . . . . . 5505 1 840 . 1 1 71 71 SER C C 13 173.6 0.1 . 1 . . . . . . . . 5505 1 841 . 1 1 71 71 SER CA C 13 56.4 0.1 . 1 . . . . . . . . 5505 1 842 . 1 1 71 71 SER CB C 13 67.4 0.1 . 1 . . . . . . . . 5505 1 843 . 1 1 71 71 SER N N 15 116.7 0.15 . 1 . . . . . . . . 5505 1 844 . 1 1 72 72 THR H H 1 8.70 0.02 . 1 . . . . . . . . 5505 1 845 . 1 1 72 72 THR HA H 1 4.62 0.02 . 1 . . . . . . . . 5505 1 846 . 1 1 72 72 THR HB H 1 3.75 0.02 . 1 . . . . . . . . 5505 1 847 . 1 1 72 72 THR HG21 H 1 0.83 0.02 . 1 . . . . . . . . 5505 1 848 . 1 1 72 72 THR HG22 H 1 0.83 0.02 . 1 . . . . . . . . 5505 1 849 . 1 1 72 72 THR HG23 H 1 0.83 0.02 . 1 . . . . . . . . 5505 1 850 . 1 1 72 72 THR C C 13 171.9 0.1 . 1 . . . . . . . . 5505 1 851 . 1 1 72 72 THR CA C 13 60.6 0.1 . 1 . . . . . . . . 5505 1 852 . 1 1 72 72 THR CB C 13 69.2 0.1 . 1 . . . . . . . . 5505 1 853 . 1 1 72 72 THR CG2 C 13 19.1 0.1 . 1 . . . . . . . . 5505 1 854 . 1 1 72 72 THR N N 15 116.9 0.15 . 1 . . . . . . . . 5505 1 855 . 1 1 73 73 SER H H 1 8.13 0.02 . 1 . . . . . . . . 5505 1 856 . 1 1 73 73 SER HA H 1 5.68 0.02 . 1 . . . . . . . . 5505 1 857 . 1 1 73 73 SER HB2 H 1 3.60 0.02 . 2 . . . . . . . . 5505 1 858 . 1 1 73 73 SER HB3 H 1 3.64 0.02 . 2 . . . . . . . . 5505 1 859 . 1 1 73 73 SER C C 13 173.6 0.1 . 1 . . . . . . . . 5505 1 860 . 1 1 73 73 SER CA C 13 57.5 0.1 . 1 . . . . . . . . 5505 1 861 . 1 1 73 73 SER CB C 13 66.0 0.1 . 1 . . . . . . . . 5505 1 862 . 1 1 73 73 SER N N 15 118.6 0.15 . 1 . . . . . . . . 5505 1 863 . 1 1 74 74 THR H H 1 9.49 0.02 . 1 . . . . . . . . 5505 1 864 . 1 1 74 74 THR HA H 1 4.71 0.02 . 1 . . . . . . . . 5505 1 865 . 1 1 74 74 THR HB H 1 4.10 0.02 . 1 . . . . . . . . 5505 1 866 . 1 1 74 74 THR HG21 H 1 0.86 0.02 . 1 . . . . . . . . 5505 1 867 . 1 1 74 74 THR HG22 H 1 0.86 0.02 . 1 . . . . . . . . 5505 1 868 . 1 1 74 74 THR HG23 H 1 0.86 0.02 . 1 . . . . . . . . 5505 1 869 . 1 1 74 74 THR C C 13 173.2 0.1 . 1 . . . . . . . . 5505 1 870 . 1 1 74 74 THR CA C 13 62.2 0.1 . 1 . . . . . . . . 5505 1 871 . 1 1 74 74 THR CB C 13 72.5 0.1 . 1 . . . . . . . . 5505 1 872 . 1 1 74 74 THR CG2 C 13 24.0 0.1 . 1 . . . . . . . . 5505 1 873 . 1 1 74 74 THR N N 15 121.9 0.15 . 1 . . . . . . . . 5505 1 874 . 1 1 75 75 THR H H 1 9.10 0.02 . 1 . . . . . . . . 5505 1 875 . 1 1 75 75 THR HA H 1 4.88 0.02 . 1 . . . . . . . . 5505 1 876 . 1 1 75 75 THR HB H 1 3.79 0.02 . 1 . . . . . . . . 5505 1 877 . 1 1 75 75 THR HG21 H 1 0.97 0.02 . 1 . . . . . . . . 5505 1 878 . 1 1 75 75 THR HG22 H 1 0.97 0.02 . 1 . . . . . . . . 5505 1 879 . 1 1 75 75 THR HG23 H 1 0.97 0.02 . 1 . . . . . . . . 5505 1 880 . 1 1 75 75 THR C C 13 174.2 0.1 . 1 . . . . . . . . 5505 1 881 . 1 1 75 75 THR CA C 13 61.9 0.1 . 1 . . . . . . . . 5505 1 882 . 1 1 75 75 THR CB C 13 69.6 0.1 . 1 . . . . . . . . 5505 1 883 . 1 1 75 75 THR CG2 C 13 21.4 0.1 . 1 . . . . . . . . 5505 1 884 . 1 1 75 75 THR N N 15 127.8 0.15 . 1 . . . . . . . . 5505 1 885 . 1 1 76 76 PHE H H 1 9.15 0.02 . 1 . . . . . . . . 5505 1 886 . 1 1 76 76 PHE HA H 1 4.05 0.02 . 1 . . . . . . . . 5505 1 887 . 1 1 76 76 PHE HB2 H 1 3.08 0.02 . 2 . . . . . . . . 5505 1 888 . 1 1 76 76 PHE HB3 H 1 2.36 0.02 . 2 . . . . . . . . 5505 1 889 . 1 1 76 76 PHE HD1 H 1 6.72 0.02 . 3 . . . . . . . . 5505 1 890 . 1 1 76 76 PHE HE1 H 1 6.10 0.02 . 3 . . . . . . . . 5505 1 891 . 1 1 76 76 PHE HZ H 1 6.63 0.02 . 1 . . . . . . . . 5505 1 892 . 1 1 76 76 PHE CA C 13 56.5 0.1 . 1 . . . . . . . . 5505 1 893 . 1 1 76 76 PHE CB C 13 38.2 0.1 . 1 . . . . . . . . 5505 1 894 . 1 1 76 76 PHE CD1 C 13 130.7 0.1 . 3 . . . . . . . . 5505 1 895 . 1 1 76 76 PHE CE1 C 13 130.6 0.1 . 3 . . . . . . . . 5505 1 896 . 1 1 76 76 PHE CZ C 13 129.1 0.1 . 1 . . . . . . . . 5505 1 897 . 1 1 76 76 PHE N N 15 132.3 0.15 . 1 . . . . . . . . 5505 1 898 . 1 1 77 77 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . 5505 1 899 . 1 1 77 77 PRO HB2 H 1 2.37 0.02 . 2 . . . . . . . . 5505 1 900 . 1 1 77 77 PRO HB3 H 1 2.09 0.02 . 2 . . . . . . . . 5505 1 901 . 1 1 77 77 PRO HG2 H 1 1.91 0.02 . 2 . . . . . . . . 5505 1 902 . 1 1 77 77 PRO HG3 H 1 2.00 0.02 . 2 . . . . . . . . 5505 1 903 . 1 1 77 77 PRO HD2 H 1 3.29 0.02 . 2 . . . . . . . . 5505 1 904 . 1 1 77 77 PRO HD3 H 1 3.79 0.02 . 2 . . . . . . . . 5505 1 905 . 1 1 77 77 PRO C C 13 177.3 0.1 . 1 . . . . . . . . 5505 1 906 . 1 1 77 77 PRO CA C 13 62.1 0.1 . 1 . . . . . . . . 5505 1 907 . 1 1 77 77 PRO CB C 13 32.7 0.1 . 1 . . . . . . . . 5505 1 908 . 1 1 77 77 PRO CG C 13 27.5 0.1 . 1 . . . . . . . . 5505 1 909 . 1 1 77 77 PRO CD C 13 50.4 0.1 . 1 . . . . . . . . 5505 1 910 . 1 1 78 78 ALA H H 1 8.82 0.02 . 1 . . . . . . . . 5505 1 911 . 1 1 78 78 ALA HA H 1 3.75 0.02 . 1 . . . . . . . . 5505 1 912 . 1 1 78 78 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5505 1 913 . 1 1 78 78 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5505 1 914 . 1 1 78 78 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5505 1 915 . 1 1 78 78 ALA C C 13 176.8 0.1 . 1 . . . . . . . . 5505 1 916 . 1 1 78 78 ALA CA C 13 54.5 0.1 . 1 . . . . . . . . 5505 1 917 . 1 1 78 78 ALA CB C 13 18.1 0.1 . 1 . . . . . . . . 5505 1 918 . 1 1 78 78 ALA N N 15 123.9 0.15 . 1 . . . . . . . . 5505 1 919 . 1 1 79 79 ASP H H 1 7.97 0.02 . 1 . . . . . . . . 5505 1 920 . 1 1 79 79 ASP HA H 1 4.58 0.02 . 1 . . . . . . . . 5505 1 921 . 1 1 79 79 ASP HB2 H 1 2.94 0.02 . 2 . . . . . . . . 5505 1 922 . 1 1 79 79 ASP HB3 H 1 2.44 0.02 . 2 . . . . . . . . 5505 1 923 . 1 1 79 79 ASP C C 13 176.0 0.1 . 1 . . . . . . . . 5505 1 924 . 1 1 79 79 ASP CA C 13 51.6 0.1 . 1 . . . . . . . . 5505 1 925 . 1 1 79 79 ASP CB C 13 39.5 0.1 . 1 . . . . . . . . 5505 1 926 . 1 1 79 79 ASP N N 15 113.8 0.15 . 1 . . . . . . . . 5505 1 927 . 1 1 80 80 ALA H H 1 7.53 0.02 . 1 . . . . . . . . 5505 1 928 . 1 1 80 80 ALA HA H 1 4.39 0.02 . 1 . . . . . . . . 5505 1 929 . 1 1 80 80 ALA HB1 H 1 1.49 0.02 . 1 . . . . . . . . 5505 1 930 . 1 1 80 80 ALA HB2 H 1 1.49 0.02 . 1 . . . . . . . . 5505 1 931 . 1 1 80 80 ALA HB3 H 1 1.49 0.02 . 1 . . . . . . . . 5505 1 932 . 1 1 80 80 ALA CA C 13 50.7 0.1 . 1 . . . . . . . . 5505 1 933 . 1 1 80 80 ALA CB C 13 17.3 0.1 . 1 . . . . . . . . 5505 1 934 . 1 1 80 80 ALA N N 15 125.2 0.15 . 1 . . . . . . . . 5505 1 935 . 1 1 81 81 PRO HA H 1 4.34 0.02 . 1 . . . . . . . . 5505 1 936 . 1 1 81 81 PRO HB2 H 1 2.31 0.02 . 2 . . . . . . . . 5505 1 937 . 1 1 81 81 PRO HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5505 1 938 . 1 1 81 81 PRO HG2 H 1 1.93 0.02 . 2 . . . . . . . . 5505 1 939 . 1 1 81 81 PRO HG3 H 1 2.00 0.02 . 2 . . . . . . . . 5505 1 940 . 1 1 81 81 PRO HD2 H 1 3.93 0.02 . 2 . . . . . . . . 5505 1 941 . 1 1 81 81 PRO HD3 H 1 3.84 0.02 . 2 . . . . . . . . 5505 1 942 . 1 1 81 81 PRO CA C 13 62.3 0.1 . 1 . . . . . . . . 5505 1 943 . 1 1 81 81 PRO CB C 13 32.1 0.1 . 1 . . . . . . . . 5505 1 944 . 1 1 81 81 PRO CG C 13 27.5 0.1 . 1 . . . . . . . . 5505 1 945 . 1 1 81 81 PRO CD C 13 50.4 0.1 . 1 . . . . . . . . 5505 1 946 . 1 1 82 82 ALA H H 1 8.35 0.02 . 1 . . . . . . . . 5505 1 947 . 1 1 82 82 ALA HA H 1 4.14 0.02 . 1 . . . . . . . . 5505 1 948 . 1 1 82 82 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5505 1 949 . 1 1 82 82 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5505 1 950 . 1 1 82 82 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5505 1 951 . 1 1 82 82 ALA C C 13 177.3 0.1 . 1 . . . . . . . . 5505 1 952 . 1 1 82 82 ALA CA C 13 52.3 0.1 . 1 . . . . . . . . 5505 1 953 . 1 1 82 82 ALA CB C 13 19.0 0.1 . 1 . . . . . . . . 5505 1 954 . 1 1 82 82 ALA N N 15 125.3 0.15 . 1 . . . . . . . . 5505 1 955 . 1 1 83 83 GLY H H 1 8.82 0.02 . 1 . . . . . . . . 5505 1 956 . 1 1 83 83 GLY HA2 H 1 4.70 0.02 . 2 . . . . . . . . 5505 1 957 . 1 1 83 83 GLY HA3 H 1 3.82 0.02 . 2 . . . . . . . . 5505 1 958 . 1 1 83 83 GLY C C 13 172.5 0.1 . 1 . . . . . . . . 5505 1 959 . 1 1 83 83 GLY CA C 13 43.6 0.1 . 1 . . . . . . . . 5505 1 960 . 1 1 83 83 GLY N N 15 108.1 0.15 . 1 . . . . . . . . 5505 1 961 . 1 1 84 84 GLU H H 1 8.46 0.02 . 1 . . . . . . . . 5505 1 962 . 1 1 84 84 GLU HA H 1 4.98 0.02 . 1 . . . . . . . . 5505 1 963 . 1 1 84 84 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5505 1 964 . 1 1 84 84 GLU HB3 H 1 1.87 0.02 . 2 . . . . . . . . 5505 1 965 . 1 1 84 84 GLU HG2 H 1 2.25 0.02 . 2 . . . . . . . . 5505 1 966 . 1 1 84 84 GLU C C 13 176.1 0.1 . 1 . . . . . . . . 5505 1 967 . 1 1 84 84 GLU CA C 13 56.7 0.1 . 1 . . . . . . . . 5505 1 968 . 1 1 84 84 GLU CB C 13 36.3 0.1 . 1 . . . . . . . . 5505 1 969 . 1 1 84 84 GLU CG C 13 37.3 0.1 . 1 . . . . . . . . 5505 1 970 . 1 1 84 84 GLU N N 15 120.5 0.15 . 1 . . . . . . . . 5505 1 971 . 1 1 85 85 TYR H H 1 10.14 0.02 . 1 . . . . . . . . 5505 1 972 . 1 1 85 85 TYR HA H 1 5.23 0.02 . 1 . . . . . . . . 5505 1 973 . 1 1 85 85 TYR HB2 H 1 3.68 0.02 . 2 . . . . . . . . 5505 1 974 . 1 1 85 85 TYR HB3 H 1 3.17 0.02 . 2 . . . . . . . . 5505 1 975 . 1 1 85 85 TYR HD1 H 1 7.35 0.02 . 3 . . . . . . . . 5505 1 976 . 1 1 85 85 TYR HE1 H 1 6.69 0.02 . 3 . . . . . . . . 5505 1 977 . 1 1 85 85 TYR HH H 1 9.54 0.02 . 1 . . . . . . . . 5505 1 978 . 1 1 85 85 TYR C C 13 175.9 0.1 . 1 . . . . . . . . 5505 1 979 . 1 1 85 85 TYR CA C 13 57.1 0.1 . 1 . . . . . . . . 5505 1 980 . 1 1 85 85 TYR CB C 13 39.4 0.1 . 1 . . . . . . . . 5505 1 981 . 1 1 85 85 TYR N N 15 126.2 0.15 . 1 . . . . . . . . 5505 1 982 . 1 1 86 86 THR H H 1 8.60 0.02 . 1 . . . . . . . . 5505 1 983 . 1 1 86 86 THR HA H 1 5.03 0.02 . 1 . . . . . . . . 5505 1 984 . 1 1 86 86 THR HB H 1 4.26 0.02 . 1 . . . . . . . . 5505 1 985 . 1 1 86 86 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5505 1 986 . 1 1 86 86 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5505 1 987 . 1 1 86 86 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5505 1 988 . 1 1 86 86 THR C C 13 173.5 0.1 . 1 . . . . . . . . 5505 1 989 . 1 1 86 86 THR CA C 13 64.0 0.1 . 1 . . . . . . . . 5505 1 990 . 1 1 86 86 THR CB C 13 69.6 0.1 . 1 . . . . . . . . 5505 1 991 . 1 1 86 86 THR CG2 C 13 21.0 0.1 . 1 . . . . . . . . 5505 1 992 . 1 1 86 86 THR N N 15 122.2 0.15 . 1 . . . . . . . . 5505 1 993 . 1 1 87 87 PHE H H 1 8.54 0.02 . 1 . . . . . . . . 5505 1 994 . 1 1 87 87 PHE HA H 1 5.07 0.02 . 1 . . . . . . . . 5505 1 995 . 1 1 87 87 PHE HB2 H 1 1.51 0.02 . 2 . . . . . . . . 5505 1 996 . 1 1 87 87 PHE HB3 H 1 1.08 0.02 . 2 . . . . . . . . 5505 1 997 . 1 1 87 87 PHE HD1 H 1 6.22 0.02 . 3 . . . . . . . . 5505 1 998 . 1 1 87 87 PHE HE1 H 1 5.89 0.02 . 3 . . . . . . . . 5505 1 999 . 1 1 87 87 PHE HZ H 1 6.58 0.02 . 1 . . . . . . . . 5505 1 1000 . 1 1 87 87 PHE CA C 13 54.7 0.1 . 1 . . . . . . . . 5505 1 1001 . 1 1 87 87 PHE CB C 13 40.3 0.1 . 1 . . . . . . . . 5505 1 1002 . 1 1 87 87 PHE CD1 C 13 131.8 0.1 . 3 . . . . . . . . 5505 1 1003 . 1 1 87 87 PHE CE1 C 13 129.7 0.1 . 3 . . . . . . . . 5505 1 1004 . 1 1 87 87 PHE CZ C 13 126.9 0.1 . 1 . . . . . . . . 5505 1 1005 . 1 1 87 87 PHE N N 15 127.1 0.15 . 1 . . . . . . . . 5505 1 1006 . 1 1 88 88 TYR H H 1 8.91 0.02 . 1 . . . . . . . . 5505 1 1007 . 1 1 88 88 TYR HA H 1 5.31 0.02 . 1 . . . . . . . . 5505 1 1008 . 1 1 88 88 TYR HB2 H 1 3.21 0.02 . 2 . . . . . . . . 5505 1 1009 . 1 1 88 88 TYR HB3 H 1 3.06 0.02 . 2 . . . . . . . . 5505 1 1010 . 1 1 88 88 TYR HD1 H 1 6.62 0.02 . 3 . . . . . . . . 5505 1 1011 . 1 1 88 88 TYR HE1 H 1 6.74 0.02 . 3 . . . . . . . . 5505 1 1012 . 1 1 88 88 TYR C C 13 171.9 0.1 . 1 . . . . . . . . 5505 1 1013 . 1 1 88 88 TYR CA C 13 55.3 0.1 . 1 . . . . . . . . 5505 1 1014 . 1 1 88 88 TYR CB C 13 40.8 0.1 . 1 . . . . . . . . 5505 1 1015 . 1 1 88 88 TYR CD1 C 13 133.1 0.1 . 3 . . . . . . . . 5505 1 1016 . 1 1 88 88 TYR CE1 C 13 117.3 0.1 . 3 . . . . . . . . 5505 1 1017 . 1 1 88 88 TYR N N 15 116.0 0.15 . 1 . . . . . . . . 5505 1 1018 . 1 1 89 89 CYS H H 1 7.72 0.02 . 1 . . . . . . . . 5505 1 1019 . 1 1 89 89 CYS HA H 1 5.28 0.02 . 1 . . . . . . . . 5505 1 1020 . 1 1 89 89 CYS HB2 H 1 3.33 0.02 . 2 . . . . . . . . 5505 1 1021 . 1 1 89 89 CYS HB3 H 1 2.88 0.02 . 2 . . . . . . . . 5505 1 1022 . 1 1 89 89 CYS C C 13 178.5 0.1 . 1 . . . . . . . . 5505 1 1023 . 1 1 89 89 CYS CA C 13 56.9 0.1 . 1 . . . . . . . . 5505 1 1024 . 1 1 89 89 CYS CB C 13 33.4 0.1 . 1 . . . . . . . . 5505 1 1025 . 1 1 89 89 CYS N N 15 125.9 0.15 . 1 . . . . . . . . 5505 1 1026 . 1 1 90 90 GLU H H 1 9.99 0.02 . 1 . . . . . . . . 5505 1 1027 . 1 1 90 90 GLU HA H 1 4.27 0.02 . 1 . . . . . . . . 5505 1 1028 . 1 1 90 90 GLU HB2 H 1 2.47 0.02 . 2 . . . . . . . . 5505 1 1029 . 1 1 90 90 GLU HB3 H 1 2.05 0.02 . 2 . . . . . . . . 5505 1 1030 . 1 1 90 90 GLU HG2 H 1 2.70 0.02 . 2 . . . . . . . . 5505 1 1031 . 1 1 90 90 GLU HG3 H 1 2.37 0.02 . 2 . . . . . . . . 5505 1 1032 . 1 1 90 90 GLU CA C 13 61.8 0.1 . 1 . . . . . . . . 5505 1 1033 . 1 1 90 90 GLU CB C 13 27.5 0.1 . 1 . . . . . . . . 5505 1 1034 . 1 1 90 90 GLU CG C 13 39.7 0.1 . 1 . . . . . . . . 5505 1 1035 . 1 1 90 90 GLU N N 15 126.3 0.15 . 1 . . . . . . . . 5505 1 1036 . 1 1 91 91 PRO HA H 1 4.11 0.02 . 1 . . . . . . . . 5505 1 1037 . 1 1 91 91 PRO HB2 H 1 1.78 0.02 . 2 . . . . . . . . 5505 1 1038 . 1 1 91 91 PRO HB3 H 1 1.08 0.02 . 2 . . . . . . . . 5505 1 1039 . 1 1 91 91 PRO HG2 H 1 1.65 0.02 . 2 . . . . . . . . 5505 1 1040 . 1 1 91 91 PRO HG3 H 1 1.58 0.02 . 2 . . . . . . . . 5505 1 1041 . 1 1 91 91 PRO HD2 H 1 3.33 0.02 . 2 . . . . . . . . 5505 1 1042 . 1 1 91 91 PRO HD3 H 1 5.26 0.02 . 2 . . . . . . . . 5505 1 1043 . 1 1 91 91 PRO C C 13 179.5 0.1 . 1 . . . . . . . . 5505 1 1044 . 1 1 91 91 PRO CA C 13 66.2 0.1 . 1 . . . . . . . . 5505 1 1045 . 1 1 91 91 PRO CB C 13 30.4 0.1 . 1 . . . . . . . . 5505 1 1046 . 1 1 91 91 PRO CG C 13 27.7 0.1 . 1 . . . . . . . . 5505 1 1047 . 1 1 91 91 PRO CD C 13 49.7 0.1 . 1 . . . . . . . . 5505 1 1048 . 1 1 92 92 HIS H H 1 8.55 0.02 . 1 . . . . . . . . 5505 1 1049 . 1 1 92 92 HIS HA H 1 5.14 0.02 . 1 . . . . . . . . 5505 1 1050 . 1 1 92 92 HIS HB2 H 1 3.40 0.02 . 2 . . . . . . . . 5505 1 1051 . 1 1 92 92 HIS HB3 H 1 3.80 0.02 . 2 . . . . . . . . 5505 1 1052 . 1 1 92 92 HIS HD1 H 1 7.12 0.02 . 2 . . . . . . . . 5505 1 1053 . 1 1 92 92 HIS HE1 H 1 7.57 0.02 . 3 . . . . . . . . 5505 1 1054 . 1 1 92 92 HIS C C 13 177.2 0.1 . 1 . . . . . . . . 5505 1 1055 . 1 1 92 92 HIS CA C 13 56.0 0.1 . 1 . . . . . . . . 5505 1 1056 . 1 1 92 92 HIS CB C 13 32.9 0.1 . 1 . . . . . . . . 5505 1 1057 . 1 1 92 92 HIS CD2 C 13 116.2 0.1 . 1 . . . . . . . . 5505 1 1058 . 1 1 92 92 HIS CE1 C 13 138.6 0.1 . 1 . . . . . . . . 5505 1 1059 . 1 1 92 92 HIS N N 15 116.4 0.15 . 1 . . . . . . . . 5505 1 1060 . 1 1 93 93 ARG H H 1 8.43 0.02 . 1 . . . . . . . . 5505 1 1061 . 1 1 93 93 ARG HA H 1 3.90 0.02 . 1 . . . . . . . . 5505 1 1062 . 1 1 93 93 ARG HB2 H 1 2.43 0.02 . 2 . . . . . . . . 5505 1 1063 . 1 1 93 93 ARG HG2 H 1 1.40 0.02 . 2 . . . . . . . . 5505 1 1064 . 1 1 93 93 ARG HG3 H 1 1.16 0.02 . 2 . . . . . . . . 5505 1 1065 . 1 1 93 93 ARG HD2 H 1 2.60 0.02 . 2 . . . . . . . . 5505 1 1066 . 1 1 93 93 ARG HD3 H 1 2.16 0.02 . 2 . . . . . . . . 5505 1 1067 . 1 1 93 93 ARG HE H 1 6.66 0.02 . 1 . . . . . . . . 5505 1 1068 . 1 1 93 93 ARG CA C 13 61.0 0.1 . 1 . . . . . . . . 5505 1 1069 . 1 1 93 93 ARG CB C 13 30.2 0.1 . 1 . . . . . . . . 5505 1 1070 . 1 1 93 93 ARG CG C 13 26.2 0.1 . 1 . . . . . . . . 5505 1 1071 . 1 1 93 93 ARG CD C 13 43.5 0.1 . 1 . . . . . . . . 5505 1 1072 . 1 1 93 93 ARG N N 15 130.1 0.15 . 1 . . . . . . . . 5505 1 1073 . 1 1 93 93 ARG NE N 15 85.6 0.15 . 1 . . . . . . . . 5505 1 1074 . 1 1 94 94 GLY H H 1 9.07 0.02 . 1 . . . . . . . . 5505 1 1075 . 1 1 94 94 GLY HA2 H 1 3.85 0.02 . 2 . . . . . . . . 5505 1 1076 . 1 1 94 94 GLY C C 13 174.5 0.1 . 1 . . . . . . . . 5505 1 1077 . 1 1 94 94 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 5505 1 1078 . 1 1 94 94 GLY N N 15 108.3 0.15 . 1 . . . . . . . . 5505 1 1079 . 1 1 95 95 ALA H H 1 7.51 0.02 . 1 . . . . . . . . 5505 1 1080 . 1 1 95 95 ALA HA H 1 4.57 0.02 . 1 . . . . . . . . 5505 1 1081 . 1 1 95 95 ALA HB1 H 1 1.61 0.02 . 1 . . . . . . . . 5505 1 1082 . 1 1 95 95 ALA HB2 H 1 1.61 0.02 . 1 . . . . . . . . 5505 1 1083 . 1 1 95 95 ALA HB3 H 1 1.61 0.02 . 1 . . . . . . . . 5505 1 1084 . 1 1 95 95 ALA C C 13 178.1 0.1 . 1 . . . . . . . . 5505 1 1085 . 1 1 95 95 ALA CA C 13 51.4 0.1 . 1 . . . . . . . . 5505 1 1086 . 1 1 95 95 ALA CB C 13 19.5 0.1 . 1 . . . . . . . . 5505 1 1087 . 1 1 95 95 ALA N N 15 122.4 0.15 . 1 . . . . . . . . 5505 1 1088 . 1 1 96 96 GLY H H 1 8.04 0.02 . 1 . . . . . . . . 5505 1 1089 . 1 1 96 96 GLY HA2 H 1 4.49 0.02 . 2 . . . . . . . . 5505 1 1090 . 1 1 96 96 GLY HA3 H 1 3.76 0.02 . 2 . . . . . . . . 5505 1 1091 . 1 1 96 96 GLY C C 13 174.1 0.1 . 1 . . . . . . . . 5505 1 1092 . 1 1 96 96 GLY CA C 13 45.1 0.1 . 1 . . . . . . . . 5505 1 1093 . 1 1 96 96 GLY N N 15 107.1 0.15 . 1 . . . . . . . . 5505 1 1094 . 1 1 97 97 MET H H 1 7.60 0.02 . 1 . . . . . . . . 5505 1 1095 . 1 1 97 97 MET HA H 1 4.50 0.02 . 1 . . . . . . . . 5505 1 1096 . 1 1 97 97 MET HB2 H 1 2.17 0.02 . 2 . . . . . . . . 5505 1 1097 . 1 1 97 97 MET HB3 H 1 1.37 0.02 . 2 . . . . . . . . 5505 1 1098 . 1 1 97 97 MET HG2 H 1 1.89 0.02 . 2 . . . . . . . . 5505 1 1099 . 1 1 97 97 MET HG3 H 1 1.44 0.02 . 2 . . . . . . . . 5505 1 1100 . 1 1 97 97 MET HE1 H 1 0.76 0.02 . 1 . . . . . . . . 5505 1 1101 . 1 1 97 97 MET HE2 H 1 0.76 0.02 . 1 . . . . . . . . 5505 1 1102 . 1 1 97 97 MET HE3 H 1 0.76 0.02 . 1 . . . . . . . . 5505 1 1103 . 1 1 97 97 MET C C 13 171.9 0.1 . 1 . . . . . . . . 5505 1 1104 . 1 1 97 97 MET CA C 13 57.9 0.1 . 1 . . . . . . . . 5505 1 1105 . 1 1 97 97 MET CB C 13 30.8 0.1 . 1 . . . . . . . . 5505 1 1106 . 1 1 97 97 MET CG C 13 37.2 0.1 . 1 . . . . . . . . 5505 1 1107 . 1 1 97 97 MET CE C 13 19.2 0.1 . 1 . . . . . . . . 5505 1 1108 . 1 1 97 97 MET N N 15 125.1 0.15 . 1 . . . . . . . . 5505 1 1109 . 1 1 98 98 VAL H H 1 7.92 0.02 . 1 . . . . . . . . 5505 1 1110 . 1 1 98 98 VAL HA H 1 4.87 0.02 . 1 . . . . . . . . 5505 1 1111 . 1 1 98 98 VAL HB H 1 1.92 0.02 . 1 . . . . . . . . 5505 1 1112 . 1 1 98 98 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 5505 1 1113 . 1 1 98 98 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 5505 1 1114 . 1 1 98 98 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 5505 1 1115 . 1 1 98 98 VAL HG21 H 1 0.97 0.02 . 2 . . . . . . . . 5505 1 1116 . 1 1 98 98 VAL HG22 H 1 0.97 0.02 . 2 . . . . . . . . 5505 1 1117 . 1 1 98 98 VAL HG23 H 1 0.97 0.02 . 2 . . . . . . . . 5505 1 1118 . 1 1 98 98 VAL C C 13 175.3 0.1 . 1 . . . . . . . . 5505 1 1119 . 1 1 98 98 VAL CA C 13 60.9 0.1 . 1 . . . . . . . . 5505 1 1120 . 1 1 98 98 VAL CB C 13 36.5 0.1 . 1 . . . . . . . . 5505 1 1121 . 1 1 98 98 VAL CG1 C 13 21.2 0.1 . 2 . . . . . . . . 5505 1 1122 . 1 1 98 98 VAL CG2 C 13 20.9 0.1 . 2 . . . . . . . . 5505 1 1123 . 1 1 98 98 VAL N N 15 126.6 0.15 . 1 . . . . . . . . 5505 1 1124 . 1 1 99 99 GLY H H 1 8.93 0.02 . 1 . . . . . . . . 5505 1 1125 . 1 1 99 99 GLY HA2 H 1 4.65 0.02 . 2 . . . . . . . . 5505 1 1126 . 1 1 99 99 GLY HA3 H 1 2.51 0.02 . 2 . . . . . . . . 5505 1 1127 . 1 1 99 99 GLY C C 13 171.6 0.1 . 1 . . . . . . . . 5505 1 1128 . 1 1 99 99 GLY CA C 13 44.1 0.1 . 1 . . . . . . . . 5505 1 1129 . 1 1 99 99 GLY N N 15 118.7 0.15 . 1 . . . . . . . . 5505 1 1130 . 1 1 100 100 LYS H H 1 8.23 0.02 . 1 . . . . . . . . 5505 1 1131 . 1 1 100 100 LYS HA H 1 5.34 0.02 . 1 . . . . . . . . 5505 1 1132 . 1 1 100 100 LYS HB2 H 1 1.69 0.02 . 2 . . . . . . . . 5505 1 1133 . 1 1 100 100 LYS HB3 H 1 1.60 0.02 . 2 . . . . . . . . 5505 1 1134 . 1 1 100 100 LYS HG2 H 1 1.34 0.02 . 4 . . . . . . . . 5505 1 1135 . 1 1 100 100 LYS HD2 H 1 1.60 0.02 . 4 . . . . . . . . 5505 1 1136 . 1 1 100 100 LYS HD3 H 1 1.49 0.02 . 4 . . . . . . . . 5505 1 1137 . 1 1 100 100 LYS HE2 H 1 2.82 0.02 . 2 . . . . . . . . 5505 1 1138 . 1 1 100 100 LYS HE3 H 1 2.86 0.02 . 2 . . . . . . . . 5505 1 1139 . 1 1 100 100 LYS CA C 13 55.4 0.1 . 1 . . . . . . . . 5505 1 1140 . 1 1 100 100 LYS CB C 13 37.0 0.1 . 1 . . . . . . . . 5505 1 1141 . 1 1 100 100 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 5505 1 1142 . 1 1 100 100 LYS CD C 13 29.3 0.1 . 1 . . . . . . . . 5505 1 1143 . 1 1 100 100 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5505 1 1144 . 1 1 100 100 LYS N N 15 118.3 0.15 . 1 . . . . . . . . 5505 1 1145 . 1 1 101 101 ILE H H 1 9.45 0.02 . 1 . . . . . . . . 5505 1 1146 . 1 1 101 101 ILE HA H 1 4.94 0.02 . 1 . . . . . . . . 5505 1 1147 . 1 1 101 101 ILE HB H 1 1.77 0.02 . 1 . . . . . . . . 5505 1 1148 . 1 1 101 101 ILE HG12 H 1 1.17 0.02 . 2 . . . . . . . . 5505 1 1149 . 1 1 101 101 ILE HG21 H 1 0.38 0.02 . 1 . . . . . . . . 5505 1 1150 . 1 1 101 101 ILE HG22 H 1 0.38 0.02 . 1 . . . . . . . . 5505 1 1151 . 1 1 101 101 ILE HG23 H 1 0.38 0.02 . 1 . . . . . . . . 5505 1 1152 . 1 1 101 101 ILE HD11 H 1 0.76 0.02 . 1 . . . . . . . . 5505 1 1153 . 1 1 101 101 ILE HD12 H 1 0.76 0.02 . 1 . . . . . . . . 5505 1 1154 . 1 1 101 101 ILE HD13 H 1 0.76 0.02 . 1 . . . . . . . . 5505 1 1155 . 1 1 101 101 ILE C C 13 175.3 0.1 . 1 . . . . . . . . 5505 1 1156 . 1 1 101 101 ILE CA C 13 59.1 0.1 . 1 . . . . . . . . 5505 1 1157 . 1 1 101 101 ILE CB C 13 42.3 0.1 . 1 . . . . . . . . 5505 1 1158 . 1 1 101 101 ILE CG1 C 13 18.1 0.1 . 2 . . . . . . . . 5505 1 1159 . 1 1 101 101 ILE CG2 C 13 29.8 0.1 . 2 . . . . . . . . 5505 1 1160 . 1 1 101 101 ILE CD1 C 13 14.3 0.1 . 1 . . . . . . . . 5505 1 1161 . 1 1 101 101 ILE N N 15 128.3 0.15 . 1 . . . . . . . . 5505 1 1162 . 1 1 102 102 THR H H 1 9.22 0.02 . 1 . . . . . . . . 5505 1 1163 . 1 1 102 102 THR HA H 1 5.05 0.02 . 1 . . . . . . . . 5505 1 1164 . 1 1 102 102 THR HB H 1 4.11 0.02 . 1 . . . . . . . . 5505 1 1165 . 1 1 102 102 THR HG21 H 1 1.03 0.02 . 1 . . . . . . . . 5505 1 1166 . 1 1 102 102 THR HG22 H 1 1.03 0.02 . 1 . . . . . . . . 5505 1 1167 . 1 1 102 102 THR HG23 H 1 1.03 0.02 . 1 . . . . . . . . 5505 1 1168 . 1 1 102 102 THR C C 13 173.3 0.1 . 1 . . . . . . . . 5505 1 1169 . 1 1 102 102 THR CA C 13 61.9 0.1 . 1 . . . . . . . . 5505 1 1170 . 1 1 102 102 THR CB C 13 69.8 0.1 . 1 . . . . . . . . 5505 1 1171 . 1 1 102 102 THR CG2 C 13 21.0 0.1 . 1 . . . . . . . . 5505 1 1172 . 1 1 102 102 THR N N 15 126.7 0.15 . 1 . . . . . . . . 5505 1 1173 . 1 1 103 103 VAL H H 1 9.30 0.02 . 1 . . . . . . . . 5505 1 1174 . 1 1 103 103 VAL HA H 1 4.17 0.02 . 1 . . . . . . . . 5505 1 1175 . 1 1 103 103 VAL HB H 1 2.35 0.02 . 1 . . . . . . . . 5505 1 1176 . 1 1 103 103 VAL HG11 H 1 0.65 0.02 . 2 . . . . . . . . 5505 1 1177 . 1 1 103 103 VAL HG12 H 1 0.65 0.02 . 2 . . . . . . . . 5505 1 1178 . 1 1 103 103 VAL HG13 H 1 0.65 0.02 . 2 . . . . . . . . 5505 1 1179 . 1 1 103 103 VAL HG21 H 1 0.32 0.02 . 2 . . . . . . . . 5505 1 1180 . 1 1 103 103 VAL HG22 H 1 0.32 0.02 . 2 . . . . . . . . 5505 1 1181 . 1 1 103 103 VAL HG23 H 1 0.32 0.02 . 2 . . . . . . . . 5505 1 1182 . 1 1 103 103 VAL C C 13 176.0 0.1 . 1 . . . . . . . . 5505 1 1183 . 1 1 103 103 VAL CA C 13 61.1 0.1 . 1 . . . . . . . . 5505 1 1184 . 1 1 103 103 VAL CB C 13 32.0 0.1 . 1 . . . . . . . . 5505 1 1185 . 1 1 103 103 VAL CG1 C 13 21.3 0.1 . 2 . . . . . . . . 5505 1 1186 . 1 1 103 103 VAL CG2 C 13 23.8 0.1 . 2 . . . . . . . . 5505 1 1187 . 1 1 103 103 VAL N N 15 129.4 0.15 . 1 . . . . . . . . 5505 1 1188 . 1 1 104 104 ALA H H 1 9.22 0.02 . 1 . . . . . . . . 5505 1 1189 . 1 1 104 104 ALA HA H 1 4.42 0.02 . 1 . . . . . . . . 5505 1 1190 . 1 1 104 104 ALA HB1 H 1 1.28 0.02 . 1 . . . . . . . . 5505 1 1191 . 1 1 104 104 ALA HB2 H 1 1.28 0.02 . 1 . . . . . . . . 5505 1 1192 . 1 1 104 104 ALA HB3 H 1 1.28 0.02 . 1 . . . . . . . . 5505 1 1193 . 1 1 104 104 ALA C C 13 175.5 0.1 . 1 . . . . . . . . 5505 1 1194 . 1 1 104 104 ALA CA C 13 52.0 0.1 . 1 . . . . . . . . 5505 1 1195 . 1 1 104 104 ALA CB C 13 20.5 0.1 . 1 . . . . . . . . 5505 1 1196 . 1 1 104 104 ALA N N 15 134.4 0.15 . 1 . . . . . . . . 5505 1 1197 . 1 1 105 105 GLY H H 1 7.78 0.02 . 1 . . . . . . . . 5505 1 1198 . 1 1 105 105 GLY HA2 H 1 3.82 0.02 . 2 . . . . . . . . 5505 1 1199 . 1 1 105 105 GLY HA3 H 1 3.69 0.02 . 2 . . . . . . . . 5505 1 1200 . 1 1 105 105 GLY CA C 13 45.9 0.1 . 1 . . . . . . . . 5505 1 1201 . 1 1 105 105 GLY N N 15 114.6 0.15 . 1 . . . . . . . . 5505 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 64 5505 1 1 63 5505 1 2 112 5505 1 2 111 5505 1 3 228 5505 1 3 227 5505 1 3 226 5505 1 4 286 5505 1 4 285 5505 1 5 411 5505 1 5 410 5505 1 5 409 5505 1 6 602 5505 1 6 601 5505 1 7 666 5505 1 7 667 5505 1 8 725 5505 1 8 726 5505 1 8 727 5505 1 9 1134 5505 1 9 1135 5505 1 9 1136 5505 1 stop_ save_ save_chemshift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemshift_2 _Assigned_chem_shift_list.Entry_ID 5505 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; These values are of the second folded conformation of cisPro 38 - His 39 peptide bond. ; _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 $sample_1 . 5505 2 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 37 37 PRO CG C 13 24.2 0.1 . 1 . . . . . . . . 5505 2 2 . 1 1 64 64 LEU H H 1 8.24 0.02 . 1 . . . . . . . . 5505 2 3 . 1 1 64 64 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 5505 2 4 . 1 1 64 64 LEU CA C 13 55.6 0.1 . 1 . . . . . . . . 5505 2 5 . 1 1 64 64 LEU N N 15 122.24 0.15 . 1 . . . . . . . . 5505 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 5505 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $cond_set_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _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 . . 1 $sample_1 . 5505 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 TYR N N 15 . 1 1 3 3 TYR H H 1 0.748 0.022 . . . . . . . . . . 5505 1 2 . 1 1 4 4 THR N N 15 . 1 1 4 4 THR H H 1 1.261 0.116 . . . . . . . . . . 5505 1 3 . 1 1 4 4 THR N N 15 . 1 1 4 4 THR H H 1 0.709 0.007 . . . . . . . . . . 5505 1 4 . 1 1 5 5 VAL N N 15 . 1 1 5 5 VAL H H 1 0.765 0.023 . . . . . . . . . . 5505 1 5 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 1.683 0.251 . . . . . . . . . . 5505 1 6 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.739 0.017 . . . . . . . . . . 5505 1 7 . 1 1 7 7 LEU N N 15 . 1 1 7 7 LEU H H 1 0.760 0.011 . . . . . . . . . . 5505 1 8 . 1 1 8 8 GLY N N 15 . 1 1 8 8 GLY H H 1 0.756 0.011 . . . . . . . . . . 5505 1 9 . 1 1 10 10 ASP N N 15 . 1 1 10 10 ASP H H 1 1.185 0.326 . . . . . . . . . . 5505 1 10 . 1 1 10 10 ASP N N 15 . 1 1 10 10 ASP H H 1 0.698 0.012 . . . . . . . . . . 5505 1 11 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 1.116 0.162 . . . . . . . . . . 5505 1 12 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 0.720 0.024 . . . . . . . . . . 5505 1 13 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.722 0.008 . . . . . . . . . . 5505 1 14 . 1 1 13 13 LEU N N 15 . 1 1 13 13 LEU H H 1 1.289 0.156 . . . . . . . . . . 5505 1 15 . 1 1 13 13 LEU N N 15 . 1 1 13 13 LEU H H 1 0.703 0.005 . . . . . . . . . . 5505 1 16 . 1 1 14 14 LEU N N 15 . 1 1 14 14 LEU H H 1 1.383 0.107 . . . . . . . . . . 5505 1 17 . 1 1 14 14 LEU N N 15 . 1 1 14 14 LEU H H 1 0.764 0.011 . . . . . . . . . . 5505 1 18 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.747 0.008 . . . . . . . . . . 5505 1 19 . 1 1 16 16 PHE N N 15 . 1 1 16 16 PHE H H 1 1.406 0.203 . . . . . . . . . . 5505 1 20 . 1 1 16 16 PHE N N 15 . 1 1 16 16 PHE H H 1 0.750 0.092 . . . . . . . . . . 5505 1 21 . 1 1 17 17 GLU N N 15 . 1 1 17 17 GLU H H 1 1.191 0.114 . . . . . . . . . . 5505 1 22 . 1 1 17 17 GLU N N 15 . 1 1 17 17 GLU H H 1 0.738 0.009 . . . . . . . . . . 5505 1 23 . 1 1 18 18 PRO N N 15 . 1 1 18 18 PRO H H 1 1.252 0.080 . . . . . . . . . . 5505 1 24 . 1 1 19 19 ALA N N 15 . 1 1 19 19 ALA H H 1 1.171 0.058 . . . . . . . . . . 5505 1 25 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 0.720 0.024 . . . . . . . . . . 5505 1 26 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 1.128 0.162 . . . . . . . . . . 5505 1 27 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.725 0.008 . . . . . . . . . . 5505 1 28 . 1 1 22 22 THR N N 15 . 1 1 22 22 THR H H 1 1.328 0.296 . . . . . . . . . . 5505 1 29 . 1 1 22 22 THR N N 15 . 1 1 22 22 THR H H 1 0.663 0.008 . . . . . . . . . . 5505 1 30 . 1 1 23 23 ILE N N 15 . 1 1 23 23 ILE H H 1 1.095 0.059 . . . . . . . . . . 5505 1 31 . 1 1 23 23 ILE N N 15 . 1 1 23 23 ILE H H 1 0.765 0.009 . . . . . . . . . . 5505 1 32 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 1.494 0.111 . . . . . . . . . . 5505 1 33 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.757 0.007 . . . . . . . . . . 5505 1 34 . 1 1 25 25 PRO N N 15 . 1 1 25 25 PRO H H 1 1.105 0.103 . . . . . . . . . . 5505 1 35 . 1 1 26 26 GLY N N 15 . 1 1 26 26 GLY H H 1 0.735 0.006 . . . . . . . . . . 5505 1 36 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 1.353 0.124 . . . . . . . . . . 5505 1 37 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 0.755 0.018 . . . . . . . . . . 5505 1 38 . 1 1 28 28 THR N N 15 . 1 1 28 28 THR H H 1 1.356 0.080 . . . . . . . . . . 5505 1 39 . 1 1 28 28 THR N N 15 . 1 1 28 28 THR H H 1 0.767 0.012 . . . . . . . . . . 5505 1 40 . 1 1 29 29 VAL N N 15 . 1 1 29 29 VAL H H 1 0.766 0.016 . . . . . . . . . . 5505 1 41 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 1.174 0.297 . . . . . . . . . . 5505 1 42 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.776 0.021 . . . . . . . . . . 5505 1 43 . 1 1 31 31 PHE N N 15 . 1 1 31 31 PHE H H 1 0.737 0.017 . . . . . . . . . . 5505 1 44 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 1.195 0.056 . . . . . . . . . . 5505 1 45 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.761 0.046 . . . . . . . . . . 5505 1 46 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.768 0.026 . . . . . . . . . . 5505 1 47 . 1 1 34 34 ASN N N 15 . 1 1 34 34 ASN H H 1 1.095 0.100 . . . . . . . . . . 5505 1 48 . 1 1 34 34 ASN N N 15 . 1 1 34 34 ASN H H 1 0.760 0.010 . . . . . . . . . . 5505 1 49 . 1 1 36 36 VAL N N 15 . 1 1 36 36 VAL H H 1 1.539 0.079 . . . . . . . . . . 5505 1 50 . 1 1 37 37 PRO N N 15 . 1 1 37 37 PRO H H 1 1.539 0.079 . . . . . . . . . . 5505 1 51 . 1 1 38 38 PRO N N 15 . 1 1 38 38 PRO H H 1 1.276 0.102 . . . . . . . . . . 5505 1 52 . 1 1 39 39 HIS N N 15 . 1 1 39 39 HIS H H 1 1.163 0.075 . . . . . . . . . . 5505 1 53 . 1 1 39 39 HIS N N 15 . 1 1 39 39 HIS H H 1 0.737 0.010 . . . . . . . . . . 5505 1 54 . 1 1 40 40 ASN N N 15 . 1 1 40 40 ASN H H 1 1.144 0.095 . . . . . . . . . . 5505 1 55 . 1 1 40 40 ASN N N 15 . 1 1 40 40 ASN H H 1 0.752 0.007 . . . . . . . . . . 5505 1 56 . 1 1 41 41 VAL N N 15 . 1 1 41 41 VAL H H 1 1.268 0.122 . . . . . . . . . . 5505 1 57 . 1 1 41 41 VAL N N 15 . 1 1 41 41 VAL H H 1 0.766 0.006 . . . . . . . . . . 5505 1 58 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 1.095 0.076 . . . . . . . . . . 5505 1 59 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.752 0.024 . . . . . . . . . . 5505 1 60 . 1 1 43 43 PHE N N 15 . 1 1 43 43 PHE H H 1 1.206 0.118 . . . . . . . . . . 5505 1 61 . 1 1 43 43 PHE N N 15 . 1 1 43 43 PHE H H 1 0.745 0.012 . . . . . . . . . . 5505 1 62 . 1 1 44 44 ASP N N 15 . 1 1 44 44 ASP H H 1 0.760 0.010 . . . . . . . . . . 5505 1 63 . 1 1 45 45 ALA N N 15 . 1 1 45 45 ALA H H 1 1.063 0.375 . . . . . . . . . . 5505 1 64 . 1 1 45 45 ALA N N 15 . 1 1 45 45 ALA H H 1 0.738 0.008 . . . . . . . . . . 5505 1 65 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 1.171 0.058 . . . . . . . . . . 5505 1 66 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.787 0.009 . . . . . . . . . . 5505 1 67 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 1.195 0.056 . . . . . . . . . . 5505 1 68 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.747 0.009 . . . . . . . . . . 5505 1 69 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.776 0.007 . . . . . . . . . . 5505 1 70 . 1 1 49 49 PRO N N 15 . 1 1 49 49 PRO H H 1 1.055 0.054 . . . . . . . . . . 5505 1 71 . 1 1 50 50 ALA N N 15 . 1 1 50 50 ALA H H 1 1.424 0.140 . . . . . . . . . . 5505 1 72 . 1 1 50 50 ALA N N 15 . 1 1 50 50 ALA H H 1 0.738 0.006 . . . . . . . . . . 5505 1 73 . 1 1 51 51 LYS N N 15 . 1 1 51 51 LYS H H 1 0.748 0.022 . . . . . . . . . . 5505 1 74 . 1 1 52 52 SER N N 15 . 1 1 52 52 SER H H 1 1.342 0.087 . . . . . . . . . . 5505 1 75 . 1 1 52 52 SER N N 15 . 1 1 52 52 SER H H 1 0.746 0.006 . . . . . . . . . . 5505 1 76 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 1.141 0.092 . . . . . . . . . . 5505 1 77 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.779 0.008 . . . . . . . . . . 5505 1 78 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 1.200 0.120 . . . . . . . . . . 5505 1 79 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.802 0.068 . . . . . . . . . . 5505 1 80 . 1 1 55 55 LEU N N 15 . 1 1 55 55 LEU H H 1 1.338 0.078 . . . . . . . . . . 5505 1 81 . 1 1 55 55 LEU N N 15 . 1 1 55 55 LEU H H 1 0.775 0.008 . . . . . . . . . . 5505 1 82 . 1 1 56 56 ALA N N 15 . 1 1 56 56 ALA H H 1 1.060 0.170 . . . . . . . . . . 5505 1 83 . 1 1 56 56 ALA N N 15 . 1 1 56 56 ALA H H 1 0.756 0.011 . . . . . . . . . . 5505 1 84 . 1 1 57 57 LYS N N 15 . 1 1 57 57 LYS H H 1 1.074 0.054 . . . . . . . . . . 5505 1 85 . 1 1 57 57 LYS N N 15 . 1 1 57 57 LYS H H 1 0.783 0.032 . . . . . . . . . . 5505 1 86 . 1 1 58 58 SER N N 15 . 1 1 58 58 SER H H 1 1.106 0.091 . . . . . . . . . . 5505 1 87 . 1 1 58 58 SER N N 15 . 1 1 58 58 SER H H 1 0.783 0.007 . . . . . . . . . . 5505 1 88 . 1 1 59 59 LEU N N 15 . 1 1 59 59 LEU H H 1 1.175 0.137 . . . . . . . . . . 5505 1 89 . 1 1 59 59 LEU N N 15 . 1 1 59 59 LEU H H 1 0.777 0.006 . . . . . . . . . . 5505 1 90 . 1 1 60 60 SER N N 15 . 1 1 60 60 SER H H 1 1.430 0.174 . . . . . . . . . . 5505 1 91 . 1 1 60 60 SER N N 15 . 1 1 60 60 SER H H 1 0.779 0.006 . . . . . . . . . . 5505 1 92 . 1 1 61 61 HIS N N 15 . 1 1 61 61 HIS H H 1 0.763 0.011 . . . . . . . . . . 5505 1 93 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 1.341 0.159 . . . . . . . . . . 5505 1 94 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 0.765 0.012 . . . . . . . . . . 5505 1 95 . 1 1 63 63 GLN N N 15 . 1 1 63 63 GLN H H 1 0.757 0.079 . . . . . . . . . . 5505 1 96 . 1 1 64 64 LEU N N 15 . 1 1 64 64 LEU H H 1 0.717 0.013 . . . . . . . . . . 5505 1 97 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.723 0.012 . . . . . . . . . . 5505 1 98 . 1 1 66 66 MET N N 15 . 1 1 66 66 MET H H 1 0.752 0.012 . . . . . . . . . . 5505 1 99 . 1 1 67 67 SER N N 15 . 1 1 67 67 SER H H 1 1.212 0.070 . . . . . . . . . . 5505 1 100 . 1 1 67 67 SER N N 15 . 1 1 67 67 SER H H 1 0.702 0.007 . . . . . . . . . . 5505 1 101 . 1 1 68 68 PRO N N 15 . 1 1 68 68 PRO H H 1 1.035 0.059 . . . . . . . . . . 5505 1 102 . 1 1 69 69 GLY N N 15 . 1 1 69 69 GLY H H 1 0.669 0.007 . . . . . . . . . . 5505 1 103 . 1 1 70 70 GLN N N 15 . 1 1 70 70 GLN H H 1 1.395 0.185 . . . . . . . . . . 5505 1 104 . 1 1 70 70 GLN N N 15 . 1 1 70 70 GLN H H 1 0.712 0.010 . . . . . . . . . . 5505 1 105 . 1 1 71 71 SER N N 15 . 1 1 71 71 SER H H 1 0.680 0.007 . . . . . . . . . . 5505 1 106 . 1 1 72 72 THR N N 15 . 1 1 72 72 THR H H 1 1.306 0.122 . . . . . . . . . . 5505 1 107 . 1 1 72 72 THR N N 15 . 1 1 72 72 THR H H 1 0.736 0.008 . . . . . . . . . . 5505 1 108 . 1 1 73 73 SER N N 15 . 1 1 73 73 SER H H 1 1.186 0.069 . . . . . . . . . . 5505 1 109 . 1 1 73 73 SER N N 15 . 1 1 73 73 SER H H 1 0.704 0.007 . . . . . . . . . . 5505 1 110 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 0.982 0.078 . . . . . . . . . . 5505 1 111 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 0.738 0.017 . . . . . . . . . . 5505 1 112 . 1 1 75 75 THR N N 15 . 1 1 75 75 THR H H 1 1.276 0.102 . . . . . . . . . . 5505 1 113 . 1 1 75 75 THR N N 15 . 1 1 75 75 THR H H 1 0.735 0.014 . . . . . . . . . . 5505 1 114 . 1 1 76 76 PHE N N 15 . 1 1 76 76 PHE H H 1 1.293 0.045 . . . . . . . . . . 5505 1 115 . 1 1 76 76 PHE N N 15 . 1 1 76 76 PHE H H 1 0.765 0.006 . . . . . . . . . . 5505 1 116 . 1 1 77 77 PRO N N 15 . 1 1 77 77 PRO H H 1 0.935 0.164 . . . . . . . . . . 5505 1 117 . 1 1 78 78 ALA N N 15 . 1 1 78 78 ALA H H 1 1.293 0.158 . . . . . . . . . . 5505 1 118 . 1 1 78 78 ALA N N 15 . 1 1 78 78 ALA H H 1 0.752 0.009 . . . . . . . . . . 5505 1 119 . 1 1 79 79 ASP N N 15 . 1 1 79 79 ASP H H 1 1.046 0.062 . . . . . . . . . . 5505 1 120 . 1 1 79 79 ASP N N 15 . 1 1 79 79 ASP H H 1 0.743 0.020 . . . . . . . . . . 5505 1 121 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 1.254 0.245 . . . . . . . . . . 5505 1 122 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.747 0.023 . . . . . . . . . . 5505 1 123 . 1 1 81 81 PRO N N 15 . 1 1 81 81 PRO H H 1 1.049 0.128 . . . . . . . . . . 5505 1 124 . 1 1 82 82 ALA N N 15 . 1 1 82 82 ALA H H 1 1.354 0.124 . . . . . . . . . . 5505 1 125 . 1 1 82 82 ALA N N 15 . 1 1 82 82 ALA H H 1 0.768 0.008 . . . . . . . . . . 5505 1 126 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.775 0.008 . . . . . . . . . . 5505 1 127 . 1 1 84 84 GLU N N 15 . 1 1 84 84 GLU H H 1 1.048 0.080 . . . . . . . . . . 5505 1 128 . 1 1 84 84 GLU N N 15 . 1 1 84 84 GLU H H 1 0.779 0.068 . . . . . . . . . . 5505 1 129 . 1 1 85 85 TYR N N 15 . 1 1 85 85 TYR H H 1 1.360 0.077 . . . . . . . . . . 5505 1 130 . 1 1 85 85 TYR N N 15 . 1 1 85 85 TYR H H 1 0.749 0.008 . . . . . . . . . . 5505 1 131 . 1 1 86 86 THR N N 15 . 1 1 86 86 THR H H 1 1.264 0.074 . . . . . . . . . . 5505 1 132 . 1 1 86 86 THR N N 15 . 1 1 86 86 THR H H 1 0.751 0.043 . . . . . . . . . . 5505 1 133 . 1 1 87 87 PHE N N 15 . 1 1 87 87 PHE H H 1 0.845 0.253 . . . . . . . . . . 5505 1 134 . 1 1 87 87 PHE N N 15 . 1 1 87 87 PHE H H 1 0.780 0.036 . . . . . . . . . . 5505 1 135 . 1 1 88 88 TYR N N 15 . 1 1 88 88 TYR H H 1 1.205 0.050 . . . . . . . . . . 5505 1 136 . 1 1 89 89 CYS N N 15 . 1 1 89 89 CYS H H 1 1.295 0.072 . . . . . . . . . . 5505 1 137 . 1 1 89 89 CYS N N 15 . 1 1 89 89 CYS H H 1 0.770 0.031 . . . . . . . . . . 5505 1 138 . 1 1 90 90 GLU N N 15 . 1 1 90 90 GLU H H 1 1.268 0.122 . . . . . . . . . . 5505 1 139 . 1 1 90 90 GLU N N 15 . 1 1 90 90 GLU H H 1 0.774 0.008 . . . . . . . . . . 5505 1 140 . 1 1 91 91 PRO N N 15 . 1 1 91 91 PRO H H 1 1.178 0.056 . . . . . . . . . . 5505 1 141 . 1 1 92 92 HIS N N 15 . 1 1 92 92 HIS H H 1 1.212 0.069 . . . . . . . . . . 5505 1 142 . 1 1 92 92 HIS N N 15 . 1 1 92 92 HIS H H 1 0.741 0.011 . . . . . . . . . . 5505 1 143 . 1 1 93 93 ARG N N 15 . 1 1 93 93 ARG H H 1 1.121 0.064 . . . . . . . . . . 5505 1 144 . 1 1 93 93 ARG N N 15 . 1 1 93 93 ARG H H 1 0.782 0.010 . . . . . . . . . . 5505 1 145 . 1 1 94 94 GLY N N 15 . 1 1 94 94 GLY H H 1 0.753 0.006 . . . . . . . . . . 5505 1 146 . 1 1 95 95 ALA N N 15 . 1 1 95 95 ALA H H 1 1.046 0.0062 . . . . . . . . . . 5505 1 147 . 1 1 95 95 ALA N N 15 . 1 1 95 95 ALA H H 1 0.757 0.040 . . . . . . . . . . 5505 1 148 . 1 1 96 96 GLY N N 15 . 1 1 96 96 GLY H H 1 0.775 0.006 . . . . . . . . . . 5505 1 149 . 1 1 97 97 MET N N 15 . 1 1 97 97 MET H H 1 1.269 0.123 . . . . . . . . . . 5505 1 150 . 1 1 97 97 MET N N 15 . 1 1 97 97 MET H H 1 0.777 0.031 . . . . . . . . . . 5505 1 151 . 1 1 98 98 VAL N N 15 . 1 1 98 98 VAL H H 1 0.749 0.009 . . . . . . . . . . 5505 1 152 . 1 1 99 99 GLY N N 15 . 1 1 99 99 GLY H H 1 0.764 0.007 . . . . . . . . . . 5505 1 153 . 1 1 100 100 LYS N N 15 . 1 1 100 100 LYS H H 1 1.205 0.050 . . . . . . . . . . 5505 1 154 . 1 1 100 100 LYS N N 15 . 1 1 100 100 LYS H H 1 0.723 0.008 . . . . . . . . . . 5505 1 155 . 1 1 101 101 ILE N N 15 . 1 1 101 101 ILE H H 1 0.880 0.059 . . . . . . . . . . 5505 1 156 . 1 1 101 101 ILE N N 15 . 1 1 101 101 ILE H H 1 0.720 0.022 . . . . . . . . . . 5505 1 157 . 1 1 102 102 THR N N 15 . 1 1 102 102 THR H H 1 1.164 0.169 . . . . . . . . . . 5505 1 158 . 1 1 102 102 THR N N 15 . 1 1 102 102 THR H H 1 0.769 0.017 . . . . . . . . . . 5505 1 159 . 1 1 103 103 VAL N N 15 . 1 1 103 103 VAL H H 1 1.018 0.190 . . . . . . . . . . 5505 1 160 . 1 1 103 103 VAL N N 15 . 1 1 103 103 VAL H H 1 0.765 0.023 . . . . . . . . . . 5505 1 161 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 1.953 0.204 . . . . . . . . . . 5505 1 162 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.782 0.008 . . . . . . . . . . 5505 1 163 . 1 1 105 105 GLY N N 15 . 1 1 105 105 GLY H H 1 -0.595 0.006 . . . . . . . . . . 5505 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation _Heteronucl_T1_list.Entry_ID 5505 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $cond_set_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Hz _Heteronucl_T1_list.T1_val_units ns _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 . . 1 $sample_1 . 5505 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 TYR N N 15 . . . . . . . 5505 1 2 . 1 1 4 4 THR CA C 13 . . . . . . . 5505 1 3 . 1 1 4 4 THR N N 15 . . . . . . . 5505 1 4 . 1 1 5 5 VAL N N 15 . . . . . . . 5505 1 5 . 1 1 6 6 LYS CA C 13 . . . . . . . 5505 1 6 . 1 1 6 6 LYS N N 15 . . . . . . . 5505 1 7 . 1 1 7 7 LEU N N 15 . . . . . . . 5505 1 8 . 1 1 8 8 GLY N N 15 . . . . . . . 5505 1 9 . 1 1 10 10 ASP CA C 13 . . . . . . . 5505 1 10 . 1 1 10 10 ASP N N 15 . . . . . . . 5505 1 11 . 1 1 11 11 LYS CA C 13 . . . . . . . 5505 1 12 . 1 1 11 11 LYS N N 15 . . . . . . . 5505 1 13 . 1 1 12 12 GLY N N 15 . . . . . . . 5505 1 14 . 1 1 13 13 LEU CA C 13 . . . . . . . 5505 1 15 . 1 1 13 13 LEU N N 15 . . . . . . . 5505 1 16 . 1 1 14 14 LEU CA C 13 . . . . . . . 5505 1 17 . 1 1 14 14 LEU N N 15 . . . . . . . 5505 1 18 . 1 1 15 15 VAL N N 15 . . . . . . . 5505 1 19 . 1 1 16 16 PHE CA C 13 . . . . . . . 5505 1 20 . 1 1 16 16 PHE N N 15 . . . . . . . 5505 1 21 . 1 1 17 17 GLU CA C 13 . . . . . . . 5505 1 22 . 1 1 17 17 GLU N N 15 . . . . . . . 5505 1 23 . 1 1 18 18 PRO CA C 13 . . . . . . . 5505 1 24 . 1 1 19 19 ALA CA C 13 . . . . . . . 5505 1 25 . 1 1 20 20 LYS N N 15 . . . . . . . 5505 1 26 . 1 1 21 21 LEU CA C 13 . . . . . . . 5505 1 27 . 1 1 21 21 LEU N N 15 . . . . . . . 5505 1 28 . 1 1 22 22 THR CA C 13 . . . . . . . 5505 1 29 . 1 1 22 22 THR N N 15 . . . . . . . 5505 1 30 . 1 1 23 23 ILE CA C 13 . . . . . . . 5505 1 31 . 1 1 23 23 ILE N N 15 . . . . . . . 5505 1 32 . 1 1 24 24 LYS CA C 13 . . . . . . . 5505 1 33 . 1 1 24 24 LYS N N 15 . . . . . . . 5505 1 34 . 1 1 25 25 PRO CA C 13 . . . . . . . 5505 1 35 . 1 1 26 26 GLY N N 15 . . . . . . . 5505 1 36 . 1 1 27 27 ASP CA C 13 . . . . . . . 5505 1 37 . 1 1 27 27 ASP N N 15 . . . . . . . 5505 1 38 . 1 1 28 28 THR CA C 13 . . . . . . . 5505 1 39 . 1 1 28 28 THR N N 15 . . . . . . . 5505 1 40 . 1 1 29 29 VAL N N 15 . . . . . . . 5505 1 41 . 1 1 30 30 GLU CA C 13 . . . . . . . 5505 1 42 . 1 1 30 30 GLU N N 15 . . . . . . . 5505 1 43 . 1 1 31 31 PHE N N 15 . . . . . . . 5505 1 44 . 1 1 32 32 LEU CA C 13 . . . . . . . 5505 1 45 . 1 1 32 32 LEU N N 15 . . . . . . . 5505 1 46 . 1 1 33 33 ASN N N 15 . . . . . . . 5505 1 47 . 1 1 34 34 ASN CA C 13 . . . . . . . 5505 1 48 . 1 1 34 34 ASN N N 15 . . . . . . . 5505 1 49 . 1 1 36 36 VAL CA C 13 . . . . . . . 5505 1 50 . 1 1 37 37 PRO CA C 13 . . . . . . . 5505 1 51 . 1 1 38 38 PRO CA C 13 . . . . . . . 5505 1 52 . 1 1 39 39 HIS CA C 13 . . . . . . . 5505 1 53 . 1 1 39 39 HIS N N 15 . . . . . . . 5505 1 54 . 1 1 40 40 ASN CA C 13 . . . . . . . 5505 1 55 . 1 1 40 40 ASN N N 15 . . . . . . . 5505 1 56 . 1 1 41 41 VAL CA C 13 . . . . . . . 5505 1 57 . 1 1 41 41 VAL N N 15 . . . . . . . 5505 1 58 . 1 1 42 42 VAL CA C 13 . . . . . . . 5505 1 59 . 1 1 42 42 VAL N N 15 . . . . . . . 5505 1 60 . 1 1 43 43 PHE CA C 13 . . . . . . . 5505 1 61 . 1 1 43 43 PHE N N 15 . . . . . . . 5505 1 62 . 1 1 44 44 ASP N N 15 . . . . . . . 5505 1 63 . 1 1 45 45 ALA CA C 13 . . . . . . . 5505 1 64 . 1 1 45 45 ALA N N 15 . . . . . . . 5505 1 65 . 1 1 46 46 ALA CA C 13 . . . . . . . 5505 1 66 . 1 1 46 46 ALA N N 15 . . . . . . . 5505 1 67 . 1 1 47 47 LEU CA C 13 . . . . . . . 5505 1 68 . 1 1 47 47 LEU N N 15 . . . . . . . 5505 1 69 . 1 1 48 48 ASN N N 15 . . . . . . . 5505 1 70 . 1 1 49 49 PRO CA C 13 . . . . . . . 5505 1 71 . 1 1 50 50 ALA CA C 13 . . . . . . . 5505 1 72 . 1 1 50 50 ALA N N 15 . . . . . . . 5505 1 73 . 1 1 51 51 LYS N N 15 . . . . . . . 5505 1 74 . 1 1 52 52 SER CA C 13 . . . . . . . 5505 1 75 . 1 1 52 52 SER N N 15 . . . . . . . 5505 1 76 . 1 1 53 53 ALA CA C 13 . . . . . . . 5505 1 77 . 1 1 53 53 ALA N N 15 . . . . . . . 5505 1 78 . 1 1 54 54 ASP CA C 13 . . . . . . . 5505 1 79 . 1 1 54 54 ASP N N 15 . . . . . . . 5505 1 80 . 1 1 55 55 LEU CA C 13 . . . . . . . 5505 1 81 . 1 1 55 55 LEU N N 15 . . . . . . . 5505 1 82 . 1 1 56 56 ALA CA C 13 . . . . . . . 5505 1 83 . 1 1 56 56 ALA N N 15 . . . . . . . 5505 1 84 . 1 1 57 57 LYS CA C 13 . . . . . . . 5505 1 85 . 1 1 57 57 LYS N N 15 . . . . . . . 5505 1 86 . 1 1 58 58 SER CA C 13 . . . . . . . 5505 1 87 . 1 1 58 58 SER N N 15 . . . . . . . 5505 1 88 . 1 1 59 59 LEU CA C 13 . . . . . . . 5505 1 89 . 1 1 59 59 LEU N N 15 . . . . . . . 5505 1 90 . 1 1 60 60 SER CA C 13 . . . . . . . 5505 1 91 . 1 1 60 60 SER N N 15 . . . . . . . 5505 1 92 . 1 1 61 61 HIS N N 15 . . . . . . . 5505 1 93 . 1 1 62 62 LYS CA C 13 . . . . . . . 5505 1 94 . 1 1 62 62 LYS N N 15 . . . . . . . 5505 1 95 . 1 1 63 63 GLN N N 15 . . . . . . . 5505 1 96 . 1 1 64 64 LEU N N 15 . . . . . . . 5505 1 97 . 1 1 65 65 LEU N N 15 . . . . . . . 5505 1 98 . 1 1 66 66 MET N N 15 . . . . . . . 5505 1 99 . 1 1 67 67 SER CA C 13 . . . . . . . 5505 1 100 . 1 1 67 67 SER N N 15 . . . . . . . 5505 1 101 . 1 1 68 68 PRO CA C 13 . . . . . . . 5505 1 102 . 1 1 69 69 GLY N N 15 . . . . . . . 5505 1 103 . 1 1 70 70 GLN CA C 13 . . . . . . . 5505 1 104 . 1 1 70 70 GLN N N 15 . . . . . . . 5505 1 105 . 1 1 71 71 SER N N 15 . . . . . . . 5505 1 106 . 1 1 72 72 THR CA C 13 . . . . . . . 5505 1 107 . 1 1 72 72 THR N N 15 . . . . . . . 5505 1 108 . 1 1 73 73 SER CA C 13 . . . . . . . 5505 1 109 . 1 1 73 73 SER N N 15 . . . . . . . 5505 1 110 . 1 1 74 74 THR CA C 13 . . . . . . . 5505 1 111 . 1 1 74 74 THR N N 15 . . . . . . . 5505 1 112 . 1 1 75 75 THR CA C 13 . . . . . . . 5505 1 113 . 1 1 75 75 THR N N 15 . . . . . . . 5505 1 114 . 1 1 76 76 PHE CA C 13 . . . . . . . 5505 1 115 . 1 1 76 76 PHE N N 15 . . . . . . . 5505 1 116 . 1 1 77 77 PRO CA C 13 . . . . . . . 5505 1 117 . 1 1 78 78 ALA CA C 13 . . . . . . . 5505 1 118 . 1 1 78 78 ALA N N 15 . . . . . . . 5505 1 119 . 1 1 79 79 ASP CA C 13 . . . . . . . 5505 1 120 . 1 1 79 79 ASP N N 15 . . . . . . . 5505 1 121 . 1 1 80 80 ALA CA C 13 . . . . . . . 5505 1 122 . 1 1 80 80 ALA N N 15 . . . . . . . 5505 1 123 . 1 1 81 81 PRO CA C 13 . . . . . . . 5505 1 124 . 1 1 82 82 ALA CA C 13 . . . . . . . 5505 1 125 . 1 1 82 82 ALA N N 15 . . . . . . . 5505 1 126 . 1 1 83 83 GLY N N 15 . . . . . . . 5505 1 127 . 1 1 84 84 GLU CA C 13 . . . . . . . 5505 1 128 . 1 1 84 84 GLU N N 15 . . . . . . . 5505 1 129 . 1 1 85 85 TYR CA C 13 . . . . . . . 5505 1 130 . 1 1 85 85 TYR N N 15 . . . . . . . 5505 1 131 . 1 1 86 86 THR CA C 13 . . . . . . . 5505 1 132 . 1 1 86 86 THR N N 15 . . . . . . . 5505 1 133 . 1 1 87 87 PHE CA C 13 . . . . . . . 5505 1 134 . 1 1 87 87 PHE N N 15 . . . . . . . 5505 1 135 . 1 1 88 88 TYR CA C 13 . . . . . . . 5505 1 136 . 1 1 89 89 CYS CA C 13 . . . . . . . 5505 1 137 . 1 1 89 89 CYS N N 15 . . . . . . . 5505 1 138 . 1 1 90 90 GLU CA C 13 . . . . . . . 5505 1 139 . 1 1 90 90 GLU N N 15 . . . . . . . 5505 1 140 . 1 1 91 91 PRO CA C 13 . . . . . . . 5505 1 141 . 1 1 92 92 HIS CA C 13 . . . . . . . 5505 1 142 . 1 1 92 92 HIS N N 15 . . . . . . . 5505 1 143 . 1 1 93 93 ARG CA C 13 . . . . . . . 5505 1 144 . 1 1 93 93 ARG N N 15 . . . . . . . 5505 1 145 . 1 1 94 94 GLY N N 15 . . . . . . . 5505 1 146 . 1 1 95 95 ALA CA C 13 . . . . . . . 5505 1 147 . 1 1 95 95 ALA N N 15 . . . . . . . 5505 1 148 . 1 1 96 96 GLY N N 15 . . . . . . . 5505 1 149 . 1 1 97 97 MET CA C 13 . . . . . . . 5505 1 150 . 1 1 97 97 MET N N 15 . . . . . . . 5505 1 151 . 1 1 98 98 VAL N N 15 . . . . . . . 5505 1 152 . 1 1 99 99 GLY N N 15 . . . . . . . 5505 1 153 . 1 1 100 100 LYS CA C 13 . . . . . . . 5505 1 154 . 1 1 100 100 LYS N N 15 . . . . . . . 5505 1 155 . 1 1 101 101 ILE CA C 13 . . . . . . . 5505 1 156 . 1 1 101 101 ILE N N 15 . . . . . . . 5505 1 157 . 1 1 102 102 THR CA C 13 . . . . . . . 5505 1 158 . 1 1 102 102 THR N N 15 . . . . . . . 5505 1 159 . 1 1 103 103 VAL CA C 13 . . . . . . . 5505 1 160 . 1 1 103 103 VAL N N 15 . . . . . . . 5505 1 161 . 1 1 104 104 ALA CA C 13 . . . . . . . 5505 1 162 . 1 1 104 104 ALA N N 15 . . . . . . . 5505 1 163 . 1 1 105 105 GLY N N 15 . . . . . . . 5505 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 5505 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $cond_set_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _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 . . 1 $sample_1 . 5505 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 TYR N N 15 7.930 0.070 . . . . . . . 5505 1 2 . 1 1 4 4 THR CA C 13 22.700 1.400 . . . . . . . 5505 1 3 . 1 1 4 4 THR N N 15 7.361 0.039 . . . . . . . 5505 1 4 . 1 1 5 5 VAL N N 15 7.320 0.100 . . . . . . . 5505 1 5 . 1 1 6 6 LYS CA C 13 27.800 3.000 . . . . . . . 5505 1 6 . 1 1 6 6 LYS N N 15 7.758 0.029 . . . . . . . 5505 1 7 . 1 1 7 7 LEU N N 15 7.790 0.040 . . . . . . . 5505 1 8 . 1 1 8 8 GLY N N 15 8.250 0.060 . . . . . . . 5505 1 9 . 1 1 10 10 ASP CA C 13 29.800 2.200 . . . . . . . 5505 1 10 . 1 1 10 10 ASP N N 15 8.930 0.090 . . . . . . . 5505 1 11 . 1 1 11 11 LYS CA C 13 19.000 1.200 . . . . . . . 5505 1 12 . 1 1 11 11 LYS N N 15 11.760 0.230 . . . . . . . 5505 1 13 . 1 1 12 12 GLY N N 15 8.460 0.110 . . . . . . . 5505 1 14 . 1 1 13 13 LEU CA C 13 20.500 2.000 . . . . . . . 5505 1 15 . 1 1 13 13 LEU N N 15 8.470 0.070 . . . . . . . 5505 1 16 . 1 1 14 14 LEU CA C 13 30.700 3.000 . . . . . . . 5505 1 17 . 1 1 14 14 LEU N N 15 7.462 0.028 . . . . . . . 5505 1 18 . 1 1 15 15 VAL N N 15 8.076 0.039 . . . . . . . 5505 1 19 . 1 1 16 16 PHE CA C 13 25.600 2.900 . . . . . . . 5505 1 20 . 1 1 16 16 PHE N N 15 8.546 0.035 . . . . . . . 5505 1 21 . 1 1 17 17 GLU CA C 13 23.600 2.700 . . . . . . . 5505 1 22 . 1 1 17 17 GLU N N 15 7.726 0.041 . . . . . . . 5505 1 23 . 1 1 18 18 PRO CA C 13 25.400 2.200 . . . . . . . 5505 1 24 . 1 1 19 19 ALA CA C 13 24.500 0.800 . . . . . . . 5505 1 25 . 1 1 20 20 LYS N N 15 7.524 0.012 . . . . . . . 5505 1 26 . 1 1 21 21 LEU CA C 13 23.500 1.200 . . . . . . . 5505 1 27 . 1 1 21 21 LEU N N 15 7.740 0.050 . . . . . . . 5505 1 28 . 1 1 22 22 THR CA C 13 21.100 2.100 . . . . . . . 5505 1 29 . 1 1 22 22 THR N N 15 7.720 0.050 . . . . . . . 5505 1 30 . 1 1 23 23 ILE CA C 13 21.800 1.500 . . . . . . . 5505 1 31 . 1 1 23 23 ILE N N 15 8.100 0.050 . . . . . . . 5505 1 32 . 1 1 24 24 LYS CA C 13 26.500 2.100 . . . . . . . 5505 1 33 . 1 1 24 24 LYS N N 15 8.210 0.040 . . . . . . . 5505 1 34 . 1 1 25 25 PRO CA C 13 22.800 1.800 . . . . . . . 5505 1 35 . 1 1 26 26 GLY N N 15 7.530 0.070 . . . . . . . 5505 1 36 . 1 1 27 27 ASP CA C 13 23.200 0.800 . . . . . . . 5505 1 37 . 1 1 27 27 ASP N N 15 8.360 0.060 . . . . . . . 5505 1 38 . 1 1 28 28 THR CA C 13 28.100 2.200 . . . . . . . 5505 1 39 . 1 1 28 28 THR N N 15 8.480 0.080 . . . . . . . 5505 1 40 . 1 1 29 29 VAL N N 15 8.280 0.050 . . . . . . . 5505 1 41 . 1 1 30 30 GLU CA C 13 26.100 1.300 . . . . . . . 5505 1 42 . 1 1 30 30 GLU N N 15 7.710 0.060 . . . . . . . 5505 1 43 . 1 1 31 31 PHE N N 15 7.720 0.060 . . . . . . . 5505 1 44 . 1 1 32 32 LEU CA C 13 24.400 0.800 . . . . . . . 5505 1 45 . 1 1 32 32 LEU N N 15 7.642 0.035 . . . . . . . 5505 1 46 . 1 1 33 33 ASN N N 15 7.810 0.130 . . . . . . . 5505 1 47 . 1 1 34 34 ASN CA C 13 26.800 2.600 . . . . . . . 5505 1 48 . 1 1 34 34 ASN N N 15 7.630 0.050 . . . . . . . 5505 1 49 . 1 1 36 36 VAL CA C 13 28.100 2.500 . . . . . . . 5505 1 50 . 1 1 37 37 PRO CA C 13 28.100 2.500 . . . . . . . 5505 1 51 . 1 1 38 38 PRO CA C 13 24.500 1.800 . . . . . . . 5505 1 52 . 1 1 39 39 HIS CA C 13 29.200 3.000 . . . . . . . 5505 1 53 . 1 1 39 39 HIS N N 15 7.900 0.130 . . . . . . . 5505 1 54 . 1 1 40 40 ASN CA C 13 24.800 1.400 . . . . . . . 5505 1 55 . 1 1 40 40 ASN N N 15 7.640 0.060 . . . . . . . 5505 1 56 . 1 1 41 41 VAL CA C 13 25.600 1.500 . . . . . . . 5505 1 57 . 1 1 41 41 VAL N N 15 7.660 0.110 . . . . . . . 5505 1 58 . 1 1 42 42 VAL CA C 13 20.600 1.900 . . . . . . . 5505 1 59 . 1 1 42 42 VAL N N 15 7.850 0.080 . . . . . . . 5505 1 60 . 1 1 43 43 PHE CA C 13 26.100 0.800 . . . . . . . 5505 1 61 . 1 1 43 43 PHE N N 15 8.090 0.050 . . . . . . . 5505 1 62 . 1 1 44 44 ASP N N 15 8.690 0.090 . . . . . . . 5505 1 63 . 1 1 45 45 ALA CA C 13 23.600 2.300 . . . . . . . 5505 1 64 . 1 1 45 45 ALA N N 15 8.360 0.080 . . . . . . . 5505 1 65 . 1 1 46 46 ALA CA C 13 24.500 0.800 . . . . . . . 5505 1 66 . 1 1 46 46 ALA N N 15 8.510 0.060 . . . . . . . 5505 1 67 . 1 1 47 47 LEU CA C 13 24.400 0.800 . . . . . . . 5505 1 68 . 1 1 47 47 LEU N N 15 7.560 0.050 . . . . . . . 5505 1 69 . 1 1 48 48 ASN N N 15 7.886 0.030 . . . . . . . 5505 1 70 . 1 1 49 49 PRO CA C 13 24.700 2.200 . . . . . . . 5505 1 71 . 1 1 50 50 ALA CA C 13 22.800 2.500 . . . . . . . 5505 1 72 . 1 1 50 50 ALA N N 15 8.070 0.050 . . . . . . . 5505 1 73 . 1 1 51 51 LYS N N 15 8.460 0.080 . . . . . . . 5505 1 74 . 1 1 52 52 SER CA C 13 23.400 0.900 . . . . . . . 5505 1 75 . 1 1 52 52 SER N N 15 7.860 0.080 . . . . . . . 5505 1 76 . 1 1 53 53 ALA CA C 13 24.400 1.000 . . . . . . . 5505 1 77 . 1 1 53 53 ALA N N 15 10.000 0.180 . . . . . . . 5505 1 78 . 1 1 54 54 ASP CA C 13 26.500 0.500 . . . . . . . 5505 1 79 . 1 1 54 54 ASP N N 15 9.810 0.110 . . . . . . . 5505 1 80 . 1 1 55 55 LEU CA C 13 28.300 1.900 . . . . . . . 5505 1 81 . 1 1 55 55 LEU N N 15 8.870 0.070 . . . . . . . 5505 1 82 . 1 1 56 56 ALA CA C 13 26.400 2.900 . . . . . . . 5505 1 83 . 1 1 56 56 ALA N N 15 8.710 0.090 . . . . . . . 5505 1 84 . 1 1 57 57 LYS CA C 13 27.800 1.600 . . . . . . . 5505 1 85 . 1 1 57 57 LYS N N 15 8.570 0.050 . . . . . . . 5505 1 86 . 1 1 58 58 SER CA C 13 26.800 2.200 . . . . . . . 5505 1 87 . 1 1 58 58 SER N N 15 8.240 0.340 . . . . . . . 5505 1 88 . 1 1 59 59 LEU CA C 13 30.000 3.500 . . . . . . . 5505 1 89 . 1 1 59 59 LEU N N 15 8.380 0.060 . . . . . . . 5505 1 90 . 1 1 60 60 SER CA C 13 21.700 2.200 . . . . . . . 5505 1 91 . 1 1 60 60 SER N N 15 8.150 0.080 . . . . . . . 5505 1 92 . 1 1 61 61 HIS N N 15 8.180 0.060 . . . . . . . 5505 1 93 . 1 1 62 62 LYS CA C 13 23.700 2.000 . . . . . . . 5505 1 94 . 1 1 62 62 LYS N N 15 9.020 0.090 . . . . . . . 5505 1 95 . 1 1 63 63 GLN N N 15 8.530 0.090 . . . . . . . 5505 1 96 . 1 1 64 64 LEU N N 15 7.420 0.080 . . . . . . . 5505 1 97 . 1 1 65 65 LEU N N 15 7.290 0.070 . . . . . . . 5505 1 98 . 1 1 66 66 MET N N 15 7.290 0.017 . . . . . . . 5505 1 99 . 1 1 67 67 SER CA C 13 23.100 0.600 . . . . . . . 5505 1 100 . 1 1 67 67 SER N N 15 7.588 0.037 . . . . . . . 5505 1 101 . 1 1 68 68 PRO CA C 13 17.800 1.700 . . . . . . . 5505 1 102 . 1 1 69 69 GLY N N 15 6.794 0.040 . . . . . . . 5505 1 103 . 1 1 70 70 GLN CA C 13 23.800 1.600 . . . . . . . 5505 1 104 . 1 1 70 70 GLN N N 15 7.870 0.060 . . . . . . . 5505 1 105 . 1 1 71 71 SER N N 15 7.289 0.019 . . . . . . . 5505 1 106 . 1 1 72 72 THR CA C 13 26.900 1.800 . . . . . . . 5505 1 107 . 1 1 72 72 THR N N 15 8.020 0.050 . . . . . . . 5505 1 108 . 1 1 73 73 SER CA C 13 25.800 1.300 . . . . . . . 5505 1 109 . 1 1 73 73 SER N N 15 8.260 0.090 . . . . . . . 5505 1 110 . 1 1 74 74 THR CA C 13 21.200 2.100 . . . . . . . 5505 1 111 . 1 1 74 74 THR N N 15 8.330 0.060 . . . . . . . 5505 1 112 . 1 1 75 75 THR CA C 13 23.200 2.000 . . . . . . . 5505 1 113 . 1 1 75 75 THR N N 15 7.970 0.060 . . . . . . . 5505 1 114 . 1 1 76 76 PHE CA C 13 23.300 1.300 . . . . . . . 5505 1 115 . 1 1 76 76 PHE N N 15 8.060 0.060 . . . . . . . 5505 1 116 . 1 1 77 77 PRO CA C 13 23.300 1.700 . . . . . . . 5505 1 117 . 1 1 78 78 ALA CA C 13 21.600 2.400 . . . . . . . 5505 1 118 . 1 1 78 78 ALA N N 15 7.450 0.070 . . . . . . . 5505 1 119 . 1 1 79 79 ASP CA C 13 22.700 1.300 . . . . . . . 5505 1 120 . 1 1 79 79 ASP N N 15 7.288 0.030 . . . . . . . 5505 1 121 . 1 1 80 80 ALA CA C 13 22.200 2.100 . . . . . . . 5505 1 122 . 1 1 80 80 ALA N N 15 7.600 0.070 . . . . . . . 5505 1 123 . 1 1 81 81 PRO CA C 13 23.900 2.100 . . . . . . . 5505 1 124 . 1 1 82 82 ALA CA C 13 26.100 2.900 . . . . . . . 5505 1 125 . 1 1 82 82 ALA N N 15 7.840 0.060 . . . . . . . 5505 1 126 . 1 1 83 83 GLY N N 15 7.420 0.050 . . . . . . . 5505 1 127 . 1 1 84 84 GLU CA C 13 25.500 3.900 . . . . . . . 5505 1 128 . 1 1 84 84 GLU N N 15 7.500 0.060 . . . . . . . 5505 1 129 . 1 1 85 85 TYR CA C 13 29.000 1.500 . . . . . . . 5505 1 130 . 1 1 85 85 TYR N N 15 7.820 0.040 . . . . . . . 5505 1 131 . 1 1 86 86 THR CA C 13 25.300 2.300 . . . . . . . 5505 1 132 . 1 1 86 86 THR N N 15 9.070 0.090 . . . . . . . 5505 1 133 . 1 1 87 87 PHE CA C 13 16.400 4.200 . . . . . . . 5505 1 134 . 1 1 87 87 PHE N N 15 8.480 0.070 . . . . . . . 5505 1 135 . 1 1 88 88 TYR CA C 13 22.300 1.200 . . . . . . . 5505 1 136 . 1 1 89 89 CYS CA C 13 28.600 1.900 . . . . . . . 5505 1 137 . 1 1 89 89 CYS N N 15 8.462 0.023 . . . . . . . 5505 1 138 . 1 1 90 90 GLU CA C 13 25.600 1.500 . . . . . . . 5505 1 139 . 1 1 90 90 GLU N N 15 7.840 0.070 . . . . . . . 5505 1 140 . 1 1 91 91 PRO CA C 13 25.000 1.300 . . . . . . . 5505 1 141 . 1 1 92 92 HIS CA C 13 23.110 0.290 . . . . . . . 5505 1 142 . 1 1 92 92 HIS N N 15 9.470 0.060 . . . . . . . 5505 1 143 . 1 1 93 93 ARG CA C 13 24.800 1.900 . . . . . . . 5505 1 144 . 1 1 93 93 ARG N N 15 8.410 0.090 . . . . . . . 5505 1 145 . 1 1 94 94 GLY N N 15 10.310 0.150 . . . . . . . 5505 1 146 . 1 1 95 95 ALA CA C 13 22.700 1.300 . . . . . . . 5505 1 147 . 1 1 95 95 ALA N N 15 8.010 0.060 . . . . . . . 5505 1 148 . 1 1 96 96 GLY N N 15 8.050 0.090 . . . . . . . 5505 1 149 . 1 1 97 97 MET CA C 13 26.700 3.500 . . . . . . . 5505 1 150 . 1 1 97 97 MET N N 15 8.964 0.038 . . . . . . . 5505 1 151 . 1 1 98 98 VAL N N 15 8.470 0.050 . . . . . . . 5505 1 152 . 1 1 99 99 GLY N N 15 8.370 0.050 . . . . . . . 5505 1 153 . 1 1 100 100 LYS CA C 13 22.300 1.200 . . . . . . . 5505 1 154 . 1 1 100 100 LYS N N 15 8.167 0.027 . . . . . . . 5505 1 155 . 1 1 101 101 ILE CA C 13 21.900 2.200 . . . . . . . 5505 1 156 . 1 1 101 101 ILE N N 15 7.640 0.070 . . . . . . . 5505 1 157 . 1 1 102 102 THR CA C 13 19.400 2.300 . . . . . . . 5505 1 158 . 1 1 102 102 THR N N 15 8.230 0.070 . . . . . . . 5505 1 159 . 1 1 103 103 VAL CA C 13 24.400 2.300 . . . . . . . 5505 1 160 . 1 1 103 103 VAL N N 15 7.670 0.100 . . . . . . . 5505 1 161 . 1 1 104 104 ALA CA C 13 14.100 1.300 . . . . . . . 5505 1 162 . 1 1 104 104 ALA N N 15 7.940 0.080 . . . . . . . 5505 1 163 . 1 1 105 105 GLY N N 15 2.658 0.023 . . . . . . . 5505 1 stop_ save_