data_16782 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16782 _Entry.Title ; Solution NMR structure of Photosystem II reaction center Psb28 protein from Synechocystis sp.(strain PCC 6803), Northeast Structural Genomics Consortium Target SgR171 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-22 _Entry.Accession_date 2010-03-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; Solution NMR structure Photosystem II reaction center Psb28 protein Synechocystis sp.(strain PCC 6803) Northeast Structural Genomics Consortium (NESG) ; _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 Yunhuang Yang . . . 16782 2 Theresa Ramelot . A. . 16782 3 John Cort . R. . 16782 4 Dongyan Wang . . . 16782 5 Colleen Ciccosanti . . . 16782 6 Keith Hamilton . . . 16782 7 R. Nair . . . 16782 8 B. Rost . . . 16782 9 Thomas Acton . B. . 16782 10 Rong Xiao . . . 16782 11 John Everett . K. . 16782 12 Gaetano Montelione . T. . 16782 13 Michael Kennedy . A. . 16782 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16782 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NMR solution structure' . 16782 'Photosystem II reaction center Psb28 protein' . 16782 'Synechocystis sp. (strain PCC 6803)' . 16782 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16782 spectral_peak_list 4 16782 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 515 16782 '15N chemical shifts' 123 16782 '1H chemical shifts' 813 16782 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 3 . . 2010-12-02 2010-03-22 update BMRB 'update entry citation' 16782 2 . . 2010-11-15 2010-03-22 update BMRB 'update entry citation' 16782 1 . . 2010-04-21 2010-03-22 original author 'original release' 16782 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KVO 'BMRB Entry Tracking System' 16782 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16782 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21058299 _Citation.Full_citation . _Citation.Title 'Solution NMR structure of photosystem II reaction center protein Psb28 from Synechocystis sp. Strain PCC 6803.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 79 _Citation.Journal_issue 1 _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 340 _Citation.Page_last 344 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yunhuang Yang . . . 16782 1 2 Theresa Ramelot . A. . 16782 1 3 John Cort . R. . 16782 1 4 Dongyan Wang . . . 16782 1 5 Colleen Ciccosanti . . . 16782 1 6 Keith Hamilton . . . 16782 1 7 Rajesh Nair . . . 16782 1 8 Burkhard Rost . . . 16782 1 9 Thomas Acton . B. . 16782 1 10 Rong Xiao . . . 16782 1 11 John Everett . K. . 16782 1 12 Gaetano Montelione . T. . 16782 1 13 Michael Kennedy . A. . 16782 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Northeast Structural Genomics Consortium (NESG)' 16782 1 'Photosystem II reaction center Psb28 protein' 16782 1 'Solution NMR' 16782 1 'Synechocystis sp.(strain PCC 6803)' 16782 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16782 _Assembly.ID 1 _Assembly.Name 'Photosystem II reaction center Psb28 protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13655 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Photosystem II reaction center Psb28 protein' 1 $Photosystem_II_reaction_center_Psb28_protein A . yes native no no . . . 16782 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Photosystem_II_reaction_center_Psb28_protein _Entity.Sf_category entity _Entity.Sf_framecode Photosystem_II_reaction_center_Psb28_protein _Entity.Entry_ID 16782 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Photosystem II reaction center Psb28 protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAEIQFSKGVAETVVPEVRL SKSKNGQSGMAKFYFLEPTI LAKESTDDITGMYLIDDEGE IITREVKGKFINGRPTAIEA TVILNSQPEWDRFMRFMERY GAENGLGFSKSELEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Photosystem II reaction center Psb28 protein from Synechocystis sp.(strain PCC 6803), preceded by non-native N-terminal Met and followed by 8 non-native C-terminal residues (LEHHHHHH)' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13655 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KVO . "Solution Nmr Structure Of Photosystem Ii Reaction Center Psb28 Protein From Synechocystis Sp.(Strain Pcc 6803), Northeast Struc" . . . . . 100.00 120 100.00 100.00 2.12e-82 . . . . 16782 1 2 no DBJ BAA11641 . "13 kDa protein of photosystem II [Synechocystis sp. PCC 6803]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 3 no DBJ BAA16618 . "photosystem II 13 kD protein [Synechocystis sp. PCC 6803]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 4 no DBJ BAK48788 . "photosystem II 13 kD protein Psb28 [Synechocystis sp. PCC 6803]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 5 no DBJ BAL27787 . "photosystem II 13 kD protein Psb28 [Synechocystis sp. PCC 6803 substr. GT-I]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 6 no DBJ BAL30957 . "photosystem II 13 kD protein Psb28 [Synechocystis sp. PCC 6803 substr. PCC-N]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 7 no GB AGF50307 . "photosystem II 13 kD protein [Synechocystis sp. PCC 6803]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 8 no GB AIE72824 . "Photosystem II 13 kDa protein Psb28 (PsbW) [Synechocystis sp. PCC 6714]" . . . . . 92.50 111 98.20 99.10 2.53e-73 . . . . 16782 1 9 no GB ALJ66405 . "photosystem II reaction center protein Psb28 [Synechocystis sp. PCC 6803]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 10 no REF WP_010871246 . "photosystem II reaction center Psb28 protein [Synechocystis sp. PCC 6803]" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 11 no REF WP_028946740 . "photosystem II reaction center protein Psb28 [Synechocystis sp. PCC 6714]" . . . . . 92.50 111 98.20 99.10 2.53e-73 . . . . 16782 1 12 no SP Q55356 . "RecName: Full=Photosystem II reaction center Psb28 protein; AltName: Full=Photosystem II 13 kDa protein; AltName: Full=Photosys" . . . . . 93.33 112 100.00 100.00 2.24e-75 . . . . 16782 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Photosystem II reaction center Psb28 protein' 16782 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 . MET . 16782 1 2 . ALA . 16782 1 3 . GLU . 16782 1 4 . ILE . 16782 1 5 . GLN . 16782 1 6 . PHE . 16782 1 7 . SER . 16782 1 8 . LYS . 16782 1 9 . GLY . 16782 1 10 . VAL . 16782 1 11 . ALA . 16782 1 12 . GLU . 16782 1 13 . THR . 16782 1 14 . VAL . 16782 1 15 . VAL . 16782 1 16 . PRO . 16782 1 17 . GLU . 16782 1 18 . VAL . 16782 1 19 . ARG . 16782 1 20 . LEU . 16782 1 21 . SER . 16782 1 22 . LYS . 16782 1 23 . SER . 16782 1 24 . LYS . 16782 1 25 . ASN . 16782 1 26 . GLY . 16782 1 27 . GLN . 16782 1 28 . SER . 16782 1 29 . GLY . 16782 1 30 . MET . 16782 1 31 . ALA . 16782 1 32 . LYS . 16782 1 33 . PHE . 16782 1 34 . TYR . 16782 1 35 . PHE . 16782 1 36 . LEU . 16782 1 37 . GLU . 16782 1 38 . PRO . 16782 1 39 . THR . 16782 1 40 . ILE . 16782 1 41 . LEU . 16782 1 42 . ALA . 16782 1 43 . LYS . 16782 1 44 . GLU . 16782 1 45 . SER . 16782 1 46 . THR . 16782 1 47 . ASP . 16782 1 48 . ASP . 16782 1 49 . ILE . 16782 1 50 . THR . 16782 1 51 . GLY . 16782 1 52 . MET . 16782 1 53 . TYR . 16782 1 54 . LEU . 16782 1 55 . ILE . 16782 1 56 . ASP . 16782 1 57 . ASP . 16782 1 58 . GLU . 16782 1 59 . GLY . 16782 1 60 . GLU . 16782 1 61 . ILE . 16782 1 62 . ILE . 16782 1 63 . THR . 16782 1 64 . ARG . 16782 1 65 . GLU . 16782 1 66 . VAL . 16782 1 67 . LYS . 16782 1 68 . GLY . 16782 1 69 . LYS . 16782 1 70 . PHE . 16782 1 71 . ILE . 16782 1 72 . ASN . 16782 1 73 . GLY . 16782 1 74 . ARG . 16782 1 75 . PRO . 16782 1 76 . THR . 16782 1 77 . ALA . 16782 1 78 . ILE . 16782 1 79 . GLU . 16782 1 80 . ALA . 16782 1 81 . THR . 16782 1 82 . VAL . 16782 1 83 . ILE . 16782 1 84 . LEU . 16782 1 85 . ASN . 16782 1 86 . SER . 16782 1 87 . GLN . 16782 1 88 . PRO . 16782 1 89 . GLU . 16782 1 90 . TRP . 16782 1 91 . ASP . 16782 1 92 . ARG . 16782 1 93 . PHE . 16782 1 94 . MET . 16782 1 95 . ARG . 16782 1 96 . PHE . 16782 1 97 . MET . 16782 1 98 . GLU . 16782 1 99 . ARG . 16782 1 100 . TYR . 16782 1 101 . GLY . 16782 1 102 . ALA . 16782 1 103 . GLU . 16782 1 104 . ASN . 16782 1 105 . GLY . 16782 1 106 . LEU . 16782 1 107 . GLY . 16782 1 108 . PHE . 16782 1 109 . SER . 16782 1 110 . LYS . 16782 1 111 . SER . 16782 1 112 . GLU . 16782 1 113 . LEU . 16782 1 114 . GLU . 16782 1 115 . HIS . 16782 1 116 . HIS . 16782 1 117 . HIS . 16782 1 118 . HIS . 16782 1 119 . HIS . 16782 1 120 . HIS . 16782 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 . MET 1 1 16782 1 . ALA 2 2 16782 1 . GLU 3 3 16782 1 . ILE 4 4 16782 1 . GLN 5 5 16782 1 . PHE 6 6 16782 1 . SER 7 7 16782 1 . LYS 8 8 16782 1 . GLY 9 9 16782 1 . VAL 10 10 16782 1 . ALA 11 11 16782 1 . GLU 12 12 16782 1 . THR 13 13 16782 1 . VAL 14 14 16782 1 . VAL 15 15 16782 1 . PRO 16 16 16782 1 . GLU 17 17 16782 1 . VAL 18 18 16782 1 . ARG 19 19 16782 1 . LEU 20 20 16782 1 . SER 21 21 16782 1 . LYS 22 22 16782 1 . SER 23 23 16782 1 . LYS 24 24 16782 1 . ASN 25 25 16782 1 . GLY 26 26 16782 1 . GLN 27 27 16782 1 . SER 28 28 16782 1 . GLY 29 29 16782 1 . MET 30 30 16782 1 . ALA 31 31 16782 1 . LYS 32 32 16782 1 . PHE 33 33 16782 1 . TYR 34 34 16782 1 . PHE 35 35 16782 1 . LEU 36 36 16782 1 . GLU 37 37 16782 1 . PRO 38 38 16782 1 . THR 39 39 16782 1 . ILE 40 40 16782 1 . LEU 41 41 16782 1 . ALA 42 42 16782 1 . LYS 43 43 16782 1 . GLU 44 44 16782 1 . SER 45 45 16782 1 . THR 46 46 16782 1 . ASP 47 47 16782 1 . ASP 48 48 16782 1 . ILE 49 49 16782 1 . THR 50 50 16782 1 . GLY 51 51 16782 1 . MET 52 52 16782 1 . TYR 53 53 16782 1 . LEU 54 54 16782 1 . ILE 55 55 16782 1 . ASP 56 56 16782 1 . ASP 57 57 16782 1 . GLU 58 58 16782 1 . GLY 59 59 16782 1 . GLU 60 60 16782 1 . ILE 61 61 16782 1 . ILE 62 62 16782 1 . THR 63 63 16782 1 . ARG 64 64 16782 1 . GLU 65 65 16782 1 . VAL 66 66 16782 1 . LYS 67 67 16782 1 . GLY 68 68 16782 1 . LYS 69 69 16782 1 . PHE 70 70 16782 1 . ILE 71 71 16782 1 . ASN 72 72 16782 1 . GLY 73 73 16782 1 . ARG 74 74 16782 1 . PRO 75 75 16782 1 . THR 76 76 16782 1 . ALA 77 77 16782 1 . ILE 78 78 16782 1 . GLU 79 79 16782 1 . ALA 80 80 16782 1 . THR 81 81 16782 1 . VAL 82 82 16782 1 . ILE 83 83 16782 1 . LEU 84 84 16782 1 . ASN 85 85 16782 1 . SER 86 86 16782 1 . GLN 87 87 16782 1 . PRO 88 88 16782 1 . GLU 89 89 16782 1 . TRP 90 90 16782 1 . ASP 91 91 16782 1 . ARG 92 92 16782 1 . PHE 93 93 16782 1 . MET 94 94 16782 1 . ARG 95 95 16782 1 . PHE 96 96 16782 1 . MET 97 97 16782 1 . GLU 98 98 16782 1 . ARG 99 99 16782 1 . TYR 100 100 16782 1 . GLY 101 101 16782 1 . ALA 102 102 16782 1 . GLU 103 103 16782 1 . ASN 104 104 16782 1 . GLY 105 105 16782 1 . LEU 106 106 16782 1 . GLY 107 107 16782 1 . PHE 108 108 16782 1 . SER 109 109 16782 1 . LYS 110 110 16782 1 . SER 111 111 16782 1 . GLU 112 112 16782 1 . LEU 113 113 16782 1 . GLU 114 114 16782 1 . HIS 115 115 16782 1 . HIS 116 116 16782 1 . HIS 117 117 16782 1 . HIS 118 118 16782 1 . HIS 119 119 16782 1 . HIS 120 120 16782 1 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 16782 _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 $Photosystem_II_reaction_center_Psb28_protein . 1143 organism . 'Synechocystis sp.' 'Synechocystis sp.' . . Bacteria . Synechocystis sp. 'PCC 6803' . . . . . . . . . . . . . . . sll1398 . 'full length(1-112)' . . 16782 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 16782 _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 $Photosystem_II_reaction_center_Psb28_protein . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli 'BL21(DE3) pMGK' . . . . . . . . . . . . . . . 'pET 21-23C' . . . 'C-tag: LEHHHHHH' . . 16782 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Sample.Sf_category sample _Sample.Sf_framecode NC_sample _Sample.Entry_ID 16782 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Photosystem II reaction center Psb28 protein from Synechocystis sp.(strain PCC 6803)' '[U-100% 13C; U-100% 15N]' . . 1 $Photosystem_II_reaction_center_Psb28_protein . . 0.58 . . mM 0.06 . . . 16782 1 2 MES 'natural abundance' . . . . . . 20 . . mM 1 . . . 16782 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 16782 1 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16782 1 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16782 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16782 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16782 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16782 1 stop_ save_ save_NC5_sample _Sample.Sf_category sample _Sample.Sf_framecode NC5_sample _Sample.Entry_ID 16782 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Photosystem II reaction center Psb28 protein from Synechocystis sp.(strain PCC 6803)' '[U-5% 13C; U-100% 15N]' . . 1 $Photosystem_II_reaction_center_Psb28_protein . . 0.44 . . mM 0.04 . . . 16782 2 2 MES 'natural abundance' . . . . . . 20 . . mM 1 . . . 16782 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 16782 2 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16782 2 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16782 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16782 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16782 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16782 2 stop_ save_ save_NC_sample_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode NC_sample_in_D2O _Sample.Entry_ID 16782 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Photosystem II reaction center Psb28 protein from Synechocystis sp.(strain PCC 6803)' '[U-100% 13C; U-100% 15N]' . . 1 $Photosystem_II_reaction_center_Psb28_protein . . 0.58 . . mM 0.06 . . . 16782 3 2 MES 'natural abundance' . . . . . . 20 . . mM 1 . . . 16782 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 16782 3 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16782 3 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16782 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16782 3 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16782 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16782 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 0.02 M 16782 1 pH 6.5 0.1 pH 16782 1 pressure 1 . atm 16782 1 temperature 293 1 K 16782 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16782 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2008 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16782 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16782 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16782 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16782 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16782 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16782 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16782 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16782 3 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 16782 _Software.ID 4 _Software.Name AutoStruct _Software.Version 2.2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 16782 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16782 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16782 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16782 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16782 5 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16782 _Software.ID 6 _Software.Name CNS _Software.Version 1.2 _Software.Details 'water refinement' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16782 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16782 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16782 _Software.ID 7 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16782 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16782 7 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16782 _Software.ID 8 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16782 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16782 8 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 16782 _Software.ID 9 _Software.Name AutoAssign _Software.Version 2.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 16782 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16782 9 stop_ save_ save_PDBSTAT _Software.Sf_category software _Software.Sf_framecode PDBSTAT _Software.Entry_ID 16782 _Software.ID 10 _Software.Name PDBStat _Software.Version 5.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(PdbStat)-Roberto Tejero and Gaetano T. Montelione' . . 16782 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16782 10 stop_ save_ save_PINE_Server _Software.Sf_category software _Software.Sf_framecode PINE_Server _Software.Entry_ID 16782 _Software.ID 11 _Software.Name PINE _Software.Version 1.0 _Software.Details 'autoassignment server' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, A., Assadi, A., Markley, J. L. & Eghbalnia, H.' . . 16782 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID autoassignment 16782 11 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16782 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16782 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16782 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16782 1 2 spectrometer_2 Bruker AvanceIII . 850 . . . 16782 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 16782 _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' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16782 1 2 '2D 1H-13C HSQC_CT' yes . . . . . . . . . . 2 $NC5_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16782 1 3 '3D 1H-15N NOESY' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16782 1 4 '3D 1H-13C NOESY aliphatic' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16782 1 5 '3D HNCO' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 6 '3D HNCA' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 7 '3D HNCACB' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 8 '3D CBCA(CO)NH' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 9 '3D HN(CO)CA' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 10 '3D HBHA(CO)NH' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 11 '3D H(CCO)NH' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 12 '3D C(CO)NH' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 13 '3D HCCH-TOCSY' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 14 '3D HCCH-COSY' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 15 '3D (H)CCH-TOCSY' yes . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 16 '4D CC NOESY' yes . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 17 '2D 1H-15N HSQC_swN150ppm' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 18 '2D 1H-13C HSQC_HiRes' yes . . . . . . . . . . 2 $NC5_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16782 1 19 '3D 1H-13C NOESY aromatic' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16782 1 20 '2D 1H-13C HSQC aromatic' yes . . . . . . . . . . 2 $NC5_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 21 '2D 1H-15N HSQC_NH2' yes . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16782 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 16782 _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/6_Nhsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 1 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/6_Nhsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 1 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/6_Nhsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 1 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/6_Nhsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC_CT' _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/210_Chsqc_ct_NC5.850mhz/ . . . . . . . 16782 2 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/210_Chsqc_ct_NC5.850mhz/ . . . . . . . 16782 2 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/210_Chsqc_ct_NC5.850mhz/ . . . . . . . 16782 2 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/210_Chsqc_ct_NC5.850mhz/ . . . . . . . 16782 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-15N NOESY' _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/50_Nnoesy_2_9_10.850mhz/ . . . . . . . 16782 3 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/50_Nnoesy_2_9_10.850mhz/ . . . . . . . 16782 3 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/50_Nnoesy_2_9_10.850mhz/ . . . . . . . 16782 3 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/50_Nnoesy_2_9_10.850mhz/ . . . . . . . 16782 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 1H-13C NOESY aliphatic' _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/52_Cnoesy_ali.850mhz/ . . . . . . . 16782 4 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/52_Cnoesy_ali.850mhz/ . . . . . . . 16782 4 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/52_Cnoesy_ali.850mhz/ . . . . . . . 16782 4 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/52_Cnoesy_ali.850mhz/ . . . . . . . 16782 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hnco_2_5_10.fid/ . . . . . . . 16782 5 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hnco_2_5_10.fid/ . . . . . . . 16782 5 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hnco_2_5_10.fid/ . . . . . . . 16782 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hnca_2_9_10.fid/ . . . . . . . 16782 6 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hnca_2_9_10.fid/ . . . . . . . 16782 6 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hnca_2_9_10.fid/ . . . . . . . 16782 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNCACB' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hncacb_2_8_10.fid/ . . . . . . . 16782 7 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hncacb_2_8_10.fid/ . . . . . . . 16782 7 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hncacb_2_8_10.fid/ . . . . . . . 16782 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D CBCA(CO)NH' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_cbcaconh_2_8_10.fid/ . . . . . . . 16782 8 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_cbcaconh_2_8_10.fid/ . . . . . . . 16782 8 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_cbcaconh_2_8_10.fid/ . . . . . . . 16782 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HN(CO)CA' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hncoca_2_10_10.fid/ . . . . . . . 16782 9 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hncoca_2_10_10.fid/ . . . . . . . 16782 9 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hncoca_2_10_10.fid/ . . . . . . . 16782 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HBHA(CO)NH' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hbha_co_nh_hood_2_12_10.fid/ . . . . . . . 16782 10 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hbha_co_nh_hood_2_12_10.fid/ . . . . . . . 16782 10 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hbha_co_nh_hood_2_12_10.fid/ . . . . . . . 16782 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D H(CCO)NH' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hcconh_2_16_10.fid/ . . . . . . . 16782 11 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hcconh_2_16_10.fid/ . . . . . . . 16782 11 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_hcconh_2_16_10.fid/ . . . . . . . 16782 11 stop_ save_ save_NMR_spectrometer_expt_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D C(CO)NH' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_cconh_2_12_10.fid/ . . . . . . . 16782 12 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_cconh_2_12_10.fid/ . . . . . . . 16782 12 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_cconh_2_12_10.fid/ . . . . . . . 16782 12 stop_ save_ save_NMR_spectrometer_expt_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D HCCH-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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hcch_tocsy_hood_2_8_10.fid/ . . . . . . . 16782 13 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hcch_tocsy_hood_2_8_10.fid/ . . . . . . . 16782 13 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hcch_tocsy_hood_2_8_10.fid/ . . . . . . . 16782 13 stop_ save_ save_NMR_spectrometer_expt_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D HCCH-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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hcch_cosy_hood_2_15_10.fid/ . . . . . . . 16782 14 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hcch_cosy_hood_2_15_10.fid/ . . . . . . . 16782 14 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/sgr171_hcch_cosy_hood_2_15_10.fid/ . . . . . . . 16782 14 stop_ save_ save_NMR_spectrometer_expt_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_15 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '3D (H)CCH-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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_d2o_cch_tocsy_2_23_10.fid/ . . . . . . . 16782 15 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_d2o_cch_tocsy_2_23_10.fid/ . . . . . . . 16782 15 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_d2o_cch_tocsy_2_23_10.fid/ . . . . . . . 16782 15 stop_ save_ save_NMR_spectrometer_expt_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_16 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name '4D CC NOESY' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_d2o_4d_CCnoesy_2_25_10.fid/ . . . . . . . 16782 16 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_d2o_4d_CCnoesy_2_25_10.fid/ . . . . . . . 16782 16 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_d2o_4d_CCnoesy_2_25_10.fid/ . . . . . . . 16782 16 stop_ save_ save_NMR_spectrometer_expt_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_17 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name '2D 1H-15N HSQC_swN150ppm' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Nhsqc_150ppm_2_4_10.fid/ . . . . . . . 16782 17 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Nhsqc_150ppm_2_4_10.fid/ . . . . . . . 16782 17 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Nhsqc_150ppm_2_4_10.fid/ . . . . . . . 16782 17 stop_ save_ save_NMR_spectrometer_expt_18 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_18 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name '2D 1H-13C HSQC_HiRes' _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/10_Chsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 18 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/10_Chsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 18 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/10_Chsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 18 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/10_Chsqc_hires_2_9_10.850mhz/ . . . . . . . 16782 18 stop_ save_ save_NMR_spectrometer_expt_19 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_19 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 19 _NMR_spec_expt.Name '3D 1H-13C NOESY aromatic' _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/54_Cnoesy_aro.850mhz/ . . . . . . . 16782 19 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/54_Cnoesy_aro.850mhz/ . . . . . . . 16782 19 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/54_Cnoesy_aro.850mhz/ . . . . . . . 16782 19 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/54_Cnoesy_aro.850mhz/ . . . . . . . 16782 19 stop_ save_ save_NMR_spectrometer_expt_20 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_20 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 20 _NMR_spec_expt.Name '2D 1H-13C HSQC aromatic' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Chsqc_aro_CT_hir_600_2_5_10.fid/ . . . . . . . 16782 20 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Chsqc_aro_CT_hir_600_2_5_10.fid/ . . . . . . . 16782 20 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Chsqc_aro_CT_hir_600_2_5_10.fid/ . . . . . . . 16782 20 stop_ save_ save_NMR_spectrometer_expt_21 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_21 _NMR_spec_expt.Entry_ID 16782 _NMR_spec_expt.ID 21 _NMR_spec_expt.Name '2D 1H-15N HSQC_NH2' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Nhsqc_NH2only_2_5_10.fid/ . . . . . . . 16782 21 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Nhsqc_NH2only_2_5_10.fid/ . . . . . . . 16782 21 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr16782/timedomain_data/Data/SgR171_Nhsqc_NH2only_2_5_10.fid/ . . . . . . . 16782 21 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16782 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16782 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16782 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16782 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16782 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16782 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 7 $SPARKY . . 16782 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA HA H 1 4.81 0.02 . 1 . . . . 2 ALA HA . 16782 1 2 . 1 1 2 2 ALA HB1 H 1 1.33 0.02 . 1 . . . . 2 ALA HB . 16782 1 3 . 1 1 2 2 ALA HB2 H 1 1.33 0.02 . 1 . . . . 2 ALA HB . 16782 1 4 . 1 1 2 2 ALA HB3 H 1 1.33 0.02 . 1 . . . . 2 ALA HB . 16782 1 5 . 1 1 2 2 ALA C C 13 173.2 0.2 . 1 . . . . 2 ALA C . 16782 1 6 . 1 1 2 2 ALA CA C 13 51.7 0.2 . 1 . . . . 2 ALA CA . 16782 1 7 . 1 1 2 2 ALA CB C 13 19.3 0.2 . 1 . . . . 2 ALA CB . 16782 1 8 . 1 1 3 3 GLU H H 1 9.49 0.02 . 1 . . . . 3 GLU H . 16782 1 9 . 1 1 3 3 GLU HA H 1 5 0.02 . 1 . . . . 3 GLU HA . 16782 1 10 . 1 1 3 3 GLU HB2 H 1 2.16 0.02 . 2 . . . . 3 GLU HB2 . 16782 1 11 . 1 1 3 3 GLU HB3 H 1 2.16 0.02 . 2 . . . . 3 GLU HB3 . 16782 1 12 . 1 1 3 3 GLU HG2 H 1 2.15 0.02 . 2 . . . . 3 GLU HG2 . 16782 1 13 . 1 1 3 3 GLU HG3 H 1 1.99 0.02 . 2 . . . . 3 GLU HG3 . 16782 1 14 . 1 1 3 3 GLU C C 13 172.2 0.2 . 1 . . . . 3 GLU C . 16782 1 15 . 1 1 3 3 GLU CA C 13 55.4 0.2 . 1 . . . . 3 GLU CA . 16782 1 16 . 1 1 3 3 GLU CB C 13 34.1 0.2 . 1 . . . . 3 GLU CB . 16782 1 17 . 1 1 3 3 GLU CG C 13 36.2 0.2 . 1 . . . . 3 GLU CG . 16782 1 18 . 1 1 3 3 GLU N N 15 119.1 0.2 . 1 . . . . 3 GLU N . 16782 1 19 . 1 1 4 4 ILE H H 1 9.3 0.02 . 1 . . . . 4 ILE H . 16782 1 20 . 1 1 4 4 ILE HA H 1 4.76 0.02 . 1 . . . . 4 ILE HA . 16782 1 21 . 1 1 4 4 ILE HB H 1 1.72 0.02 . 1 . . . . 4 ILE HB . 16782 1 22 . 1 1 4 4 ILE HD11 H 1 0.7 0.02 . 1 . . . . 4 ILE HD1 . 16782 1 23 . 1 1 4 4 ILE HD12 H 1 0.7 0.02 . 1 . . . . 4 ILE HD1 . 16782 1 24 . 1 1 4 4 ILE HD13 H 1 0.7 0.02 . 1 . . . . 4 ILE HD1 . 16782 1 25 . 1 1 4 4 ILE HG12 H 1 1.63 0.02 . 2 . . . . 4 ILE HG12 . 16782 1 26 . 1 1 4 4 ILE HG13 H 1 0.81 0.02 . 2 . . . . 4 ILE HG13 . 16782 1 27 . 1 1 4 4 ILE HG21 H 1 0.38 0.02 . 1 . . . . 4 ILE HG2 . 16782 1 28 . 1 1 4 4 ILE HG22 H 1 0.38 0.02 . 1 . . . . 4 ILE HG2 . 16782 1 29 . 1 1 4 4 ILE HG23 H 1 0.38 0.02 . 1 . . . . 4 ILE HG2 . 16782 1 30 . 1 1 4 4 ILE C C 13 174.7 0.2 . 1 . . . . 4 ILE C . 16782 1 31 . 1 1 4 4 ILE CA C 13 60.6 0.2 . 1 . . . . 4 ILE CA . 16782 1 32 . 1 1 4 4 ILE CB C 13 39.9 0.2 . 1 . . . . 4 ILE CB . 16782 1 33 . 1 1 4 4 ILE CD1 C 13 13.6 0.2 . 1 . . . . 4 ILE CD1 . 16782 1 34 . 1 1 4 4 ILE CG1 C 13 28.1 0.2 . 1 . . . . 4 ILE CG1 . 16782 1 35 . 1 1 4 4 ILE CG2 C 13 16.7 0.2 . 1 . . . . 4 ILE CG2 . 16782 1 36 . 1 1 4 4 ILE N N 15 121.3 0.2 . 1 . . . . 4 ILE N . 16782 1 37 . 1 1 5 5 GLN H H 1 9.02 0.02 . 1 . . . . 5 GLN H . 16782 1 38 . 1 1 5 5 GLN HA H 1 4.92 0.02 . 1 . . . . 5 GLN HA . 16782 1 39 . 1 1 5 5 GLN HB2 H 1 2.08 0.02 . 2 . . . . 5 GLN HB2 . 16782 1 40 . 1 1 5 5 GLN HB3 H 1 1.66 0.02 . 2 . . . . 5 GLN HB3 . 16782 1 41 . 1 1 5 5 GLN HE21 H 1 8.01 0.02 . 1 . . . . 5 GLN HE21 . 16782 1 42 . 1 1 5 5 GLN HE22 H 1 6.7 0.02 . 1 . . . . 5 GLN HE22 . 16782 1 43 . 1 1 5 5 GLN HG2 H 1 2.19 0.02 . 2 . . . . 5 GLN HG2 . 16782 1 44 . 1 1 5 5 GLN HG3 H 1 2.19 0.02 . 2 . . . . 5 GLN HG3 . 16782 1 45 . 1 1 5 5 GLN C C 13 174.9 0.2 . 1 . . . . 5 GLN C . 16782 1 46 . 1 1 5 5 GLN CA C 13 53.7 0.2 . 1 . . . . 5 GLN CA . 16782 1 47 . 1 1 5 5 GLN CB C 13 31.5 0.2 . 1 . . . . 5 GLN CB . 16782 1 48 . 1 1 5 5 GLN CG C 13 35.5 0.2 . 1 . . . . 5 GLN CG . 16782 1 49 . 1 1 5 5 GLN N N 15 122.8 0.2 . 1 . . . . 5 GLN N . 16782 1 50 . 1 1 5 5 GLN NE2 N 15 111.9 0.2 . 1 . . . . 5 GLN NE2 . 16782 1 51 . 1 1 6 6 PHE H H 1 9.68 0.02 . 1 . . . . 6 PHE H . 16782 1 52 . 1 1 6 6 PHE HA H 1 5.21 0.02 . 1 . . . . 6 PHE HA . 16782 1 53 . 1 1 6 6 PHE HB2 H 1 3.25 0.02 . 2 . . . . 6 PHE HB2 . 16782 1 54 . 1 1 6 6 PHE HB3 H 1 2.5 0.02 . 2 . . . . 6 PHE HB3 . 16782 1 55 . 1 1 6 6 PHE HD1 H 1 7.2 0.02 . 3 . . . . 6 PHE HD1 . 16782 1 56 . 1 1 6 6 PHE HD2 H 1 7.2 0.02 . 3 . . . . 6 PHE HD2 . 16782 1 57 . 1 1 6 6 PHE HE1 H 1 6.34 0.02 . 3 . . . . 6 PHE HE1 . 16782 1 58 . 1 1 6 6 PHE HE2 H 1 6.34 0.02 . 3 . . . . 6 PHE HE2 . 16782 1 59 . 1 1 6 6 PHE C C 13 175.2 0.2 . 1 . . . . 6 PHE C . 16782 1 60 . 1 1 6 6 PHE CA C 13 59.2 0.2 . 1 . . . . 6 PHE CA . 16782 1 61 . 1 1 6 6 PHE CB C 13 41.7 0.2 . 1 . . . . 6 PHE CB . 16782 1 62 . 1 1 6 6 PHE CD1 C 13 131.5 0.2 . 3 . . . . 6 PHE CD1 . 16782 1 63 . 1 1 6 6 PHE CD2 C 13 131.5 0.2 . 3 . . . . 6 PHE CD2 . 16782 1 64 . 1 1 6 6 PHE CE1 C 13 129.5 0.2 . 3 . . . . 6 PHE CE1 . 16782 1 65 . 1 1 6 6 PHE CE2 C 13 129.5 0.2 . 3 . . . . 6 PHE CE2 . 16782 1 66 . 1 1 6 6 PHE N N 15 119.8 0.2 . 1 . . . . 6 PHE N . 16782 1 67 . 1 1 7 7 SER H H 1 8.05 0.02 . 1 . . . . 7 SER H . 16782 1 68 . 1 1 7 7 SER HA H 1 4.54 0.02 . 1 . . . . 7 SER HA . 16782 1 69 . 1 1 7 7 SER HB2 H 1 3.63 0.02 . 2 . . . . 7 SER HB2 . 16782 1 70 . 1 1 7 7 SER HB3 H 1 3.63 0.02 . 2 . . . . 7 SER HB3 . 16782 1 71 . 1 1 7 7 SER C C 13 174.1 0.2 . 1 . . . . 7 SER C . 16782 1 72 . 1 1 7 7 SER CA C 13 56.5 0.2 . 1 . . . . 7 SER CA . 16782 1 73 . 1 1 7 7 SER CB C 13 63.7 0.2 . 1 . . . . 7 SER CB . 16782 1 74 . 1 1 7 7 SER N N 15 114.8 0.2 . 1 . . . . 7 SER N . 16782 1 75 . 1 1 8 8 LYS H H 1 8.46 0.02 . 1 . . . . 8 LYS H . 16782 1 76 . 1 1 8 8 LYS HA H 1 3.56 0.02 . 1 . . . . 8 LYS HA . 16782 1 77 . 1 1 8 8 LYS HB2 H 1 1.5 0.02 . 2 . . . . 8 LYS HB2 . 16782 1 78 . 1 1 8 8 LYS HB3 H 1 1.35 0.02 . 2 . . . . 8 LYS HB3 . 16782 1 79 . 1 1 8 8 LYS HD2 H 1 1.25 0.02 . 2 . . . . 8 LYS HD2 . 16782 1 80 . 1 1 8 8 LYS HD3 H 1 1.14 0.02 . 2 . . . . 8 LYS HD3 . 16782 1 81 . 1 1 8 8 LYS HE2 H 1 2.57 0.02 . 2 . . . . 8 LYS HE2 . 16782 1 82 . 1 1 8 8 LYS HE3 H 1 2.57 0.02 . 2 . . . . 8 LYS HE3 . 16782 1 83 . 1 1 8 8 LYS HG2 H 1 0.97 0.02 . 2 . . . . 8 LYS HG2 . 16782 1 84 . 1 1 8 8 LYS HG3 H 1 0.88 0.02 . 2 . . . . 8 LYS HG3 . 16782 1 85 . 1 1 8 8 LYS C C 13 177.8 0.2 . 1 . . . . 8 LYS C . 16782 1 86 . 1 1 8 8 LYS CA C 13 58.5 0.2 . 1 . . . . 8 LYS CA . 16782 1 87 . 1 1 8 8 LYS CB C 13 31.2 0.2 . 1 . . . . 8 LYS CB . 16782 1 88 . 1 1 8 8 LYS CD C 13 28.3 0.2 . 1 . . . . 8 LYS CD . 16782 1 89 . 1 1 8 8 LYS CE C 13 41.4 0.2 . 1 . . . . 8 LYS CE . 16782 1 90 . 1 1 8 8 LYS CG C 13 24.3 0.2 . 1 . . . . 8 LYS CG . 16782 1 91 . 1 1 8 8 LYS N N 15 126 0.2 . 1 . . . . 8 LYS N . 16782 1 92 . 1 1 9 9 GLY H H 1 8.16 0.02 . 1 . . . . 9 GLY H . 16782 1 93 . 1 1 9 9 GLY HA2 H 1 4.18 0.02 . 2 . . . . 9 GLY HA2 . 16782 1 94 . 1 1 9 9 GLY HA3 H 1 3.58 0.02 . 2 . . . . 9 GLY HA3 . 16782 1 95 . 1 1 9 9 GLY C C 13 173.9 0.2 . 1 . . . . 9 GLY C . 16782 1 96 . 1 1 9 9 GLY CA C 13 45.3 0.2 . 1 . . . . 9 GLY CA . 16782 1 97 . 1 1 9 9 GLY N N 15 113.5 0.2 . 1 . . . . 9 GLY N . 16782 1 98 . 1 1 10 10 VAL H H 1 8.1 0.02 . 1 . . . . 10 VAL H . 16782 1 99 . 1 1 10 10 VAL HA H 1 4.14 0.02 . 1 . . . . 10 VAL HA . 16782 1 100 . 1 1 10 10 VAL HB H 1 2.13 0.02 . 1 . . . . 10 VAL HB . 16782 1 101 . 1 1 10 10 VAL HG11 H 1 0.79 0.02 . 1 . . . . 10 VAL HG1 . 16782 1 102 . 1 1 10 10 VAL HG12 H 1 0.79 0.02 . 1 . . . . 10 VAL HG1 . 16782 1 103 . 1 1 10 10 VAL HG13 H 1 0.79 0.02 . 1 . . . . 10 VAL HG1 . 16782 1 104 . 1 1 10 10 VAL HG21 H 1 0.7 0.02 . 1 . . . . 10 VAL HG2 . 16782 1 105 . 1 1 10 10 VAL HG22 H 1 0.7 0.02 . 1 . . . . 10 VAL HG2 . 16782 1 106 . 1 1 10 10 VAL HG23 H 1 0.7 0.02 . 1 . . . . 10 VAL HG2 . 16782 1 107 . 1 1 10 10 VAL C C 13 175.1 0.2 . 1 . . . . 10 VAL C . 16782 1 108 . 1 1 10 10 VAL CA C 13 61.4 0.2 . 1 . . . . 10 VAL CA . 16782 1 109 . 1 1 10 10 VAL CB C 13 32.9 0.2 . 1 . . . . 10 VAL CB . 16782 1 110 . 1 1 10 10 VAL CG1 C 13 20.8 0.2 . 1 . . . . 10 VAL CG1 . 16782 1 111 . 1 1 10 10 VAL CG2 C 13 20.3 0.2 . 1 . . . . 10 VAL CG2 . 16782 1 112 . 1 1 10 10 VAL N N 15 123.2 0.2 . 1 . . . . 10 VAL N . 16782 1 113 . 1 1 11 11 ALA H H 1 8.71 0.02 . 1 . . . . 11 ALA H . 16782 1 114 . 1 1 11 11 ALA HA H 1 4.48 0.02 . 1 . . . . 11 ALA HA . 16782 1 115 . 1 1 11 11 ALA HB1 H 1 1.37 0.02 . 1 . . . . 11 ALA HB . 16782 1 116 . 1 1 11 11 ALA HB2 H 1 1.37 0.02 . 1 . . . . 11 ALA HB . 16782 1 117 . 1 1 11 11 ALA HB3 H 1 1.37 0.02 . 1 . . . . 11 ALA HB . 16782 1 118 . 1 1 11 11 ALA C C 13 177.9 0.2 . 1 . . . . 11 ALA C . 16782 1 119 . 1 1 11 11 ALA CA C 13 52.6 0.2 . 1 . . . . 11 ALA CA . 16782 1 120 . 1 1 11 11 ALA CB C 13 18.3 0.2 . 1 . . . . 11 ALA CB . 16782 1 121 . 1 1 11 11 ALA N N 15 131 0.2 . 1 . . . . 11 ALA N . 16782 1 122 . 1 1 12 12 GLU H H 1 9.49 0.02 . 1 . . . . 12 GLU H . 16782 1 123 . 1 1 12 12 GLU HA H 1 4.39 0.02 . 1 . . . . 12 GLU HA . 16782 1 124 . 1 1 12 12 GLU HB2 H 1 2.13 0.02 . 2 . . . . 12 GLU HB2 . 16782 1 125 . 1 1 12 12 GLU HB3 H 1 1.91 0.02 . 2 . . . . 12 GLU HB3 . 16782 1 126 . 1 1 12 12 GLU HG2 H 1 2.6 0.02 . 2 . . . . 12 GLU HG2 . 16782 1 127 . 1 1 12 12 GLU HG3 H 1 2.31 0.02 . 2 . . . . 12 GLU HG3 . 16782 1 128 . 1 1 12 12 GLU C C 13 176.7 0.2 . 1 . . . . 12 GLU C . 16782 1 129 . 1 1 12 12 GLU CA C 13 56 0.2 . 1 . . . . 12 GLU CA . 16782 1 130 . 1 1 12 12 GLU CB C 13 30.2 0.2 . 1 . . . . 12 GLU CB . 16782 1 131 . 1 1 12 12 GLU CG C 13 37.5 0.2 . 1 . . . . 12 GLU CG . 16782 1 132 . 1 1 12 12 GLU N N 15 125.7 0.2 . 1 . . . . 12 GLU N . 16782 1 133 . 1 1 13 13 THR H H 1 7.68 0.02 . 1 . . . . 13 THR H . 16782 1 134 . 1 1 13 13 THR HA H 1 4.44 0.02 . 1 . . . . 13 THR HA . 16782 1 135 . 1 1 13 13 THR HB H 1 4.39 0.02 . 1 . . . . 13 THR HB . 16782 1 136 . 1 1 13 13 THR HG21 H 1 1.26 0.02 . 1 . . . . 13 THR HG2 . 16782 1 137 . 1 1 13 13 THR HG22 H 1 1.26 0.02 . 1 . . . . 13 THR HG2 . 16782 1 138 . 1 1 13 13 THR HG23 H 1 1.26 0.02 . 1 . . . . 13 THR HG2 . 16782 1 139 . 1 1 13 13 THR C C 13 176.1 0.2 . 1 . . . . 13 THR C . 16782 1 140 . 1 1 13 13 THR CA C 13 62.6 0.2 . 1 . . . . 13 THR CA . 16782 1 141 . 1 1 13 13 THR CB C 13 69.2 0.2 . 1 . . . . 13 THR CB . 16782 1 142 . 1 1 13 13 THR CG2 C 13 22.1 0.2 . 1 . . . . 13 THR CG2 . 16782 1 143 . 1 1 13 13 THR N N 15 118.8 0.2 . 1 . . . . 13 THR N . 16782 1 144 . 1 1 14 14 VAL H H 1 9.13 0.02 . 1 . . . . 14 VAL H . 16782 1 145 . 1 1 14 14 VAL HA H 1 4.09 0.02 . 1 . . . . 14 VAL HA . 16782 1 146 . 1 1 14 14 VAL HB H 1 2.25 0.02 . 1 . . . . 14 VAL HB . 16782 1 147 . 1 1 14 14 VAL HG11 H 1 1.1 0.02 . 1 . . . . 14 VAL HG1 . 16782 1 148 . 1 1 14 14 VAL HG12 H 1 1.1 0.02 . 1 . . . . 14 VAL HG1 . 16782 1 149 . 1 1 14 14 VAL HG13 H 1 1.1 0.02 . 1 . . . . 14 VAL HG1 . 16782 1 150 . 1 1 14 14 VAL HG21 H 1 1.31 0.02 . 1 . . . . 14 VAL HG2 . 16782 1 151 . 1 1 14 14 VAL HG22 H 1 1.31 0.02 . 1 . . . . 14 VAL HG2 . 16782 1 152 . 1 1 14 14 VAL HG23 H 1 1.31 0.02 . 1 . . . . 14 VAL HG2 . 16782 1 153 . 1 1 14 14 VAL C C 13 175.7 0.2 . 1 . . . . 14 VAL C . 16782 1 154 . 1 1 14 14 VAL CA C 13 64.9 0.2 . 1 . . . . 14 VAL CA . 16782 1 155 . 1 1 14 14 VAL CB C 13 32.1 0.2 . 1 . . . . 14 VAL CB . 16782 1 156 . 1 1 14 14 VAL CG1 C 13 21.2 0.2 . 1 . . . . 14 VAL CG1 . 16782 1 157 . 1 1 14 14 VAL CG2 C 13 23.7 0.2 . 1 . . . . 14 VAL CG2 . 16782 1 158 . 1 1 14 14 VAL N N 15 126.9 0.2 . 1 . . . . 14 VAL N . 16782 1 159 . 1 1 15 15 VAL H H 1 8.62 0.02 . 1 . . . . 15 VAL H . 16782 1 160 . 1 1 15 15 VAL HA H 1 4.5 0.02 . 1 . . . . 15 VAL HA . 16782 1 161 . 1 1 15 15 VAL HB H 1 2.05 0.02 . 1 . . . . 15 VAL HB . 16782 1 162 . 1 1 15 15 VAL HG11 H 1 1.16 0.02 . 1 . . . . 15 VAL HG1 . 16782 1 163 . 1 1 15 15 VAL HG12 H 1 1.16 0.02 . 1 . . . . 15 VAL HG1 . 16782 1 164 . 1 1 15 15 VAL HG13 H 1 1.16 0.02 . 1 . . . . 15 VAL HG1 . 16782 1 165 . 1 1 15 15 VAL HG21 H 1 1.13 0.02 . 1 . . . . 15 VAL HG2 . 16782 1 166 . 1 1 15 15 VAL HG22 H 1 1.13 0.02 . 1 . . . . 15 VAL HG2 . 16782 1 167 . 1 1 15 15 VAL HG23 H 1 1.13 0.02 . 1 . . . . 15 VAL HG2 . 16782 1 168 . 1 1 15 15 VAL CA C 13 59.6 0.2 . 1 . . . . 15 VAL CA . 16782 1 169 . 1 1 15 15 VAL CB C 13 33.1 0.2 . 1 . . . . 15 VAL CB . 16782 1 170 . 1 1 15 15 VAL CG1 C 13 20.9 0.2 . 1 . . . . 15 VAL CG1 . 16782 1 171 . 1 1 15 15 VAL CG2 C 13 21.6 0.2 . 1 . . . . 15 VAL CG2 . 16782 1 172 . 1 1 15 15 VAL N N 15 131.3 0.2 . 1 . . . . 15 VAL N . 16782 1 173 . 1 1 16 16 PRO HA H 1 4.44 0.02 . 1 . . . . 16 PRO HA . 16782 1 174 . 1 1 16 16 PRO HB2 H 1 1.14 0.02 . 2 . . . . 16 PRO HB2 . 16782 1 175 . 1 1 16 16 PRO HB3 H 1 -0.22 0.02 . 2 . . . . 16 PRO HB3 . 16782 1 176 . 1 1 16 16 PRO HD2 H 1 4.21 0.02 . 2 . . . . 16 PRO HD2 . 16782 1 177 . 1 1 16 16 PRO HD3 H 1 3.82 0.02 . 2 . . . . 16 PRO HD3 . 16782 1 178 . 1 1 16 16 PRO HG2 H 1 1.59 0.02 . 2 . . . . 16 PRO HG2 . 16782 1 179 . 1 1 16 16 PRO HG3 H 1 1.5 0.02 . 2 . . . . 16 PRO HG3 . 16782 1 180 . 1 1 16 16 PRO C C 13 176.5 0.2 . 1 . . . . 16 PRO C . 16782 1 181 . 1 1 16 16 PRO CA C 13 61.9 0.2 . 1 . . . . 16 PRO CA . 16782 1 182 . 1 1 16 16 PRO CB C 13 29.9 0.2 . 1 . . . . 16 PRO CB . 16782 1 183 . 1 1 16 16 PRO CD C 13 50.8 0.2 . 1 . . . . 16 PRO CD . 16782 1 184 . 1 1 16 16 PRO CG C 13 25.7 0.2 . 1 . . . . 16 PRO CG . 16782 1 185 . 1 1 17 17 GLU H H 1 8.39 0.02 . 1 . . . . 17 GLU H . 16782 1 186 . 1 1 17 17 GLU HA H 1 4.45 0.02 . 1 . . . . 17 GLU HA . 16782 1 187 . 1 1 17 17 GLU HB2 H 1 2.03 0.02 . 2 . . . . 17 GLU HB2 . 16782 1 188 . 1 1 17 17 GLU HB3 H 1 2.03 0.02 . 2 . . . . 17 GLU HB3 . 16782 1 189 . 1 1 17 17 GLU HG2 H 1 2.39 0.02 . 2 . . . . 17 GLU HG2 . 16782 1 190 . 1 1 17 17 GLU HG3 H 1 2.11 0.02 . 2 . . . . 17 GLU HG3 . 16782 1 191 . 1 1 17 17 GLU C C 13 176.3 0.2 . 1 . . . . 17 GLU C . 16782 1 192 . 1 1 17 17 GLU CA C 13 55.8 0.2 . 1 . . . . 17 GLU CA . 16782 1 193 . 1 1 17 17 GLU CB C 13 31.4 0.2 . 1 . . . . 17 GLU CB . 16782 1 194 . 1 1 17 17 GLU CG C 13 36.6 0.2 . 1 . . . . 17 GLU CG . 16782 1 195 . 1 1 17 17 GLU N N 15 117.5 0.2 . 1 . . . . 17 GLU N . 16782 1 196 . 1 1 18 18 VAL H H 1 8.64 0.02 . 1 . . . . 18 VAL H . 16782 1 197 . 1 1 18 18 VAL HA H 1 4.79 0.02 . 1 . . . . 18 VAL HA . 16782 1 198 . 1 1 18 18 VAL HB H 1 1.59 0.02 . 1 . . . . 18 VAL HB . 16782 1 199 . 1 1 18 18 VAL HG11 H 1 0.31 0.02 . 1 . . . . 18 VAL HG1 . 16782 1 200 . 1 1 18 18 VAL HG12 H 1 0.31 0.02 . 1 . . . . 18 VAL HG1 . 16782 1 201 . 1 1 18 18 VAL HG13 H 1 0.31 0.02 . 1 . . . . 18 VAL HG1 . 16782 1 202 . 1 1 18 18 VAL HG21 H 1 0.1 0.02 . 1 . . . . 18 VAL HG2 . 16782 1 203 . 1 1 18 18 VAL HG22 H 1 0.1 0.02 . 1 . . . . 18 VAL HG2 . 16782 1 204 . 1 1 18 18 VAL HG23 H 1 0.1 0.02 . 1 . . . . 18 VAL HG2 . 16782 1 205 . 1 1 18 18 VAL C C 13 175.1 0.2 . 1 . . . . 18 VAL C . 16782 1 206 . 1 1 18 18 VAL CA C 13 60.8 0.2 . 1 . . . . 18 VAL CA . 16782 1 207 . 1 1 18 18 VAL CB C 13 33.7 0.2 . 1 . . . . 18 VAL CB . 16782 1 208 . 1 1 18 18 VAL CG1 C 13 20.5 0.2 . 1 . . . . 18 VAL CG1 . 16782 1 209 . 1 1 18 18 VAL CG2 C 13 21.1 0.2 . 1 . . . . 18 VAL CG2 . 16782 1 210 . 1 1 18 18 VAL N N 15 125.9 0.2 . 1 . . . . 18 VAL N . 16782 1 211 . 1 1 19 19 ARG H H 1 8.87 0.02 . 1 . . . . 19 ARG H . 16782 1 212 . 1 1 19 19 ARG HA H 1 4.8 0.02 . 1 . . . . 19 ARG HA . 16782 1 213 . 1 1 19 19 ARG HB2 H 1 1.77 0.02 . 2 . . . . 19 ARG HB2 . 16782 1 214 . 1 1 19 19 ARG HB3 H 1 1.65 0.02 . 2 . . . . 19 ARG HB3 . 16782 1 215 . 1 1 19 19 ARG HD2 H 1 3.14 0.02 . 2 . . . . 19 ARG HD2 . 16782 1 216 . 1 1 19 19 ARG HD3 H 1 3.05 0.02 . 2 . . . . 19 ARG HD3 . 16782 1 217 . 1 1 19 19 ARG HE H 1 7.20 0.02 . 1 . . . . 19 ARG HE . 16782 1 218 . 1 1 19 19 ARG HG2 H 1 1.64 0.02 . 2 . . . . 19 ARG HG2 . 16782 1 219 . 1 1 19 19 ARG HG3 H 1 1.51 0.02 . 2 . . . . 19 ARG HG3 . 16782 1 220 . 1 1 19 19 ARG C C 13 175.3 0.2 . 1 . . . . 19 ARG C . 16782 1 221 . 1 1 19 19 ARG CA C 13 54.4 0.2 . 1 . . . . 19 ARG CA . 16782 1 222 . 1 1 19 19 ARG CB C 13 32.9 0.2 . 1 . . . . 19 ARG CB . 16782 1 223 . 1 1 19 19 ARG CD C 13 43.1 0.2 . 1 . . . . 19 ARG CD . 16782 1 224 . 1 1 19 19 ARG CG C 13 27.2 0.2 . 1 . . . . 19 ARG CG . 16782 1 225 . 1 1 19 19 ARG N N 15 126.5 0.2 . 1 . . . . 19 ARG N . 16782 1 226 . 1 1 19 19 ARG NE N 15 84.9 0.2 . 1 . . . . 19 ARG NE . 16782 1 227 . 1 1 20 20 LEU H H 1 9.20 0.02 . 1 . . . . 20 LEU H . 16782 1 228 . 1 1 20 20 LEU HA H 1 5.13 0.02 . 1 . . . . 20 LEU HA . 16782 1 229 . 1 1 20 20 LEU HB2 H 1 1.76 0.02 . 2 . . . . 20 LEU HB2 . 16782 1 230 . 1 1 20 20 LEU HB3 H 1 1.62 0.02 . 2 . . . . 20 LEU HB3 . 16782 1 231 . 1 1 20 20 LEU HD11 H 1 0.83 0.02 . 1 . . . . 20 LEU HD1 . 16782 1 232 . 1 1 20 20 LEU HD12 H 1 0.83 0.02 . 1 . . . . 20 LEU HD1 . 16782 1 233 . 1 1 20 20 LEU HD13 H 1 0.83 0.02 . 1 . . . . 20 LEU HD1 . 16782 1 234 . 1 1 20 20 LEU HD21 H 1 0.8 0.02 . 1 . . . . 20 LEU HD2 . 16782 1 235 . 1 1 20 20 LEU HD22 H 1 0.8 0.02 . 1 . . . . 20 LEU HD2 . 16782 1 236 . 1 1 20 20 LEU HD23 H 1 0.8 0.02 . 1 . . . . 20 LEU HD2 . 16782 1 237 . 1 1 20 20 LEU HG H 1 1.63 0.02 . 1 . . . . 20 LEU HG . 16782 1 238 . 1 1 20 20 LEU C C 13 176.3 0.2 . 1 . . . . 20 LEU C . 16782 1 239 . 1 1 20 20 LEU CA C 13 54.2 0.2 . 1 . . . . 20 LEU CA . 16782 1 240 . 1 1 20 20 LEU CB C 13 44.6 0.2 . 1 . . . . 20 LEU CB . 16782 1 241 . 1 1 20 20 LEU CD1 C 13 25.2 0.2 . 1 . . . . 20 LEU CD1 . 16782 1 242 . 1 1 20 20 LEU CD2 C 13 23.6 0.2 . 1 . . . . 20 LEU CD2 . 16782 1 243 . 1 1 20 20 LEU CG C 13 27.8 0.2 . 1 . . . . 20 LEU CG . 16782 1 244 . 1 1 20 20 LEU N N 15 127.4 0.2 . 1 . . . . 20 LEU N . 16782 1 245 . 1 1 21 21 SER H H 1 9.06 0.02 . 1 . . . . 21 SER H . 16782 1 246 . 1 1 21 21 SER HA H 1 4.80 0.02 . 1 . . . . 21 SER HA . 16782 1 247 . 1 1 21 21 SER HB2 H 1 3.80 0.02 . 2 . . . . 21 SER HB2 . 16782 1 248 . 1 1 21 21 SER HB3 H 1 3.74 0.02 . 2 . . . . 21 SER HB3 . 16782 1 249 . 1 1 21 21 SER C C 13 172.6 0.2 . 1 . . . . 21 SER C . 16782 1 250 . 1 1 21 21 SER CA C 13 57.4 0.2 . 1 . . . . 21 SER CA . 16782 1 251 . 1 1 21 21 SER CB C 13 65.2 0.2 . 1 . . . . 21 SER CB . 16782 1 252 . 1 1 21 21 SER N N 15 117.5 0.2 . 1 . . . . 21 SER N . 16782 1 253 . 1 1 22 22 LYS H H 1 8.62 0.02 . 1 . . . . 22 LYS H . 16782 1 254 . 1 1 22 22 LYS HA H 1 4.75 0.02 . 1 . . . . 22 LYS HA . 16782 1 255 . 1 1 22 22 LYS HB2 H 1 1.66 0.02 . 2 . . . . 22 LYS HB2 . 16782 1 256 . 1 1 22 22 LYS HB3 H 1 1.51 0.02 . 2 . . . . 22 LYS HB3 . 16782 1 257 . 1 1 22 22 LYS HD2 H 1 1.17 0.02 . 2 . . . . 22 LYS HD2 . 16782 1 258 . 1 1 22 22 LYS HD3 H 1 1.16 0.02 . 2 . . . . 22 LYS HD3 . 16782 1 259 . 1 1 22 22 LYS HE2 H 1 2.27 0.02 . 2 . . . . 22 LYS HE2 . 16782 1 260 . 1 1 22 22 LYS HE3 H 1 2.27 0.02 . 2 . . . . 22 LYS HE3 . 16782 1 261 . 1 1 22 22 LYS HG2 H 1 1.19 0.02 . 2 . . . . 22 LYS HG2 . 16782 1 262 . 1 1 22 22 LYS HG3 H 1 1.1 0.02 . 2 . . . . 22 LYS HG3 . 16782 1 263 . 1 1 22 22 LYS C C 13 176.4 0.2 . 1 . . . . 22 LYS C . 16782 1 264 . 1 1 22 22 LYS CA C 13 55.4 0.2 . 1 . . . . 22 LYS CA . 16782 1 265 . 1 1 22 22 LYS CB C 13 35.3 0.2 . 1 . . . . 22 LYS CB . 16782 1 266 . 1 1 22 22 LYS CD C 13 28.9 0.2 . 1 . . . . 22 LYS CD . 16782 1 267 . 1 1 22 22 LYS CE C 13 41.5 0.2 . 1 . . . . 22 LYS CE . 16782 1 268 . 1 1 22 22 LYS CG C 13 24.7 0.2 . 1 . . . . 22 LYS CG . 16782 1 269 . 1 1 22 22 LYS N N 15 123.3 0.2 . 1 . . . . 22 LYS N . 16782 1 270 . 1 1 23 23 SER H H 1 8.6 0.02 . 1 . . . . 23 SER H . 16782 1 271 . 1 1 23 23 SER HA H 1 4.35 0.02 . 1 . . . . 23 SER HA . 16782 1 272 . 1 1 23 23 SER HB2 H 1 3.93 0.02 . 2 . . . . 23 SER HB2 . 16782 1 273 . 1 1 23 23 SER HB3 H 1 3.79 0.02 . 2 . . . . 23 SER HB3 . 16782 1 274 . 1 1 23 23 SER C C 13 175.3 0.2 . 1 . . . . 23 SER C . 16782 1 275 . 1 1 23 23 SER CA C 13 58.2 0.2 . 1 . . . . 23 SER CA . 16782 1 276 . 1 1 23 23 SER CB C 13 64 0.2 . 1 . . . . 23 SER CB . 16782 1 277 . 1 1 23 23 SER N N 15 119.6 0.2 . 1 . . . . 23 SER N . 16782 1 278 . 1 1 24 24 LYS H H 1 8.72 0.02 . 1 . . . . 24 LYS H . 16782 1 279 . 1 1 24 24 LYS HA H 1 4.07 0.02 . 1 . . . . 24 LYS HA . 16782 1 280 . 1 1 24 24 LYS HB2 H 1 1.78 0.02 . 2 . . . . 24 LYS HB2 . 16782 1 281 . 1 1 24 24 LYS HB3 H 1 1.78 0.02 . 2 . . . . 24 LYS HB3 . 16782 1 282 . 1 1 24 24 LYS HD2 H 1 1.64 0.02 . 2 . . . . 24 LYS HD2 . 16782 1 283 . 1 1 24 24 LYS HD3 H 1 1.64 0.02 . 2 . . . . 24 LYS HD3 . 16782 1 284 . 1 1 24 24 LYS HE2 H 1 2.96 0.02 . 2 . . . . 24 LYS HE2 . 16782 1 285 . 1 1 24 24 LYS HE3 H 1 2.96 0.02 . 2 . . . . 24 LYS HE3 . 16782 1 286 . 1 1 24 24 LYS HG2 H 1 1.42 0.02 . 2 . . . . 24 LYS HG2 . 16782 1 287 . 1 1 24 24 LYS HG3 H 1 1.42 0.02 . 2 . . . . 24 LYS HG3 . 16782 1 288 . 1 1 24 24 LYS C C 13 177.2 0.2 . 1 . . . . 24 LYS C . 16782 1 289 . 1 1 24 24 LYS CA C 13 58.4 0.2 . 1 . . . . 24 LYS CA . 16782 1 290 . 1 1 24 24 LYS CB C 13 32.4 0.2 . 1 . . . . 24 LYS CB . 16782 1 291 . 1 1 24 24 LYS CD C 13 29.1 0.2 . 1 . . . . 24 LYS CD . 16782 1 292 . 1 1 24 24 LYS CE C 13 42.0 0.2 . 1 . . . . 24 LYS CE . 16782 1 293 . 1 1 24 24 LYS CG C 13 25 0.2 . 1 . . . . 24 LYS CG . 16782 1 294 . 1 1 24 24 LYS N N 15 123.8 0.2 . 1 . . . . 24 LYS N . 16782 1 295 . 1 1 25 25 ASN H H 1 8.37 0.02 . 1 . . . . 25 ASN H . 16782 1 296 . 1 1 25 25 ASN HA H 1 4.6 0.02 . 1 . . . . 25 ASN HA . 16782 1 297 . 1 1 25 25 ASN HB2 H 1 2.96 0.02 . 2 . . . . 25 ASN HB2 . 16782 1 298 . 1 1 25 25 ASN HB3 H 1 2.83 0.02 . 2 . . . . 25 ASN HB3 . 16782 1 299 . 1 1 25 25 ASN HD21 H 1 7.65 0.02 . 1 . . . . 25 ASN HD21 . 16782 1 300 . 1 1 25 25 ASN HD22 H 1 6.95 0.02 . 1 . . . . 25 ASN HD22 . 16782 1 301 . 1 1 25 25 ASN C C 13 175.9 0.2 . 1 . . . . 25 ASN C . 16782 1 302 . 1 1 25 25 ASN CA C 13 53 0.2 . 1 . . . . 25 ASN CA . 16782 1 303 . 1 1 25 25 ASN CB C 13 38.1 0.2 . 1 . . . . 25 ASN CB . 16782 1 304 . 1 1 25 25 ASN CG C 13 177.3 0.2 . 1 . . . . 25 ASN CG . 16782 1 305 . 1 1 25 25 ASN N N 15 115.5 0.2 . 1 . . . . 25 ASN N . 16782 1 306 . 1 1 25 25 ASN ND2 N 15 112.5 0.2 . 1 . . . . 25 ASN ND2 . 16782 1 307 . 1 1 26 26 GLY H H 1 8 0.02 . 1 . . . . 26 GLY H . 16782 1 308 . 1 1 26 26 GLY HA2 H 1 4.02 0.02 . 2 . . . . 26 GLY HA2 . 16782 1 309 . 1 1 26 26 GLY HA3 H 1 3.64 0.02 . 2 . . . . 26 GLY HA3 . 16782 1 310 . 1 1 26 26 GLY C C 13 173.6 0.2 . 1 . . . . 26 GLY C . 16782 1 311 . 1 1 26 26 GLY CA C 13 45.7 0.2 . 1 . . . . 26 GLY CA . 16782 1 312 . 1 1 26 26 GLY N N 15 108.1 0.2 . 1 . . . . 26 GLY N . 16782 1 313 . 1 1 27 27 GLN H H 1 8.01 0.02 . 1 . . . . 27 GLN H . 16782 1 314 . 1 1 27 27 GLN HA H 1 4.23 0.02 . 1 . . . . 27 GLN HA . 16782 1 315 . 1 1 27 27 GLN HB2 H 1 2.15 0.02 . 2 . . . . 27 GLN HB2 . 16782 1 316 . 1 1 27 27 GLN HB3 H 1 1.86 0.02 . 2 . . . . 27 GLN HB3 . 16782 1 317 . 1 1 27 27 GLN HE21 H 1 7.46 0.02 . 2 . . . . 27 GLN HE21 . 16782 1 318 . 1 1 27 27 GLN HE22 H 1 6.86 0.02 . 2 . . . . 27 GLN HE22 . 16782 1 319 . 1 1 27 27 GLN HG2 H 1 2.25 0.02 . 2 . . . . 27 GLN HG2 . 16782 1 320 . 1 1 27 27 GLN HG3 H 1 2.25 0.02 . 2 . . . . 27 GLN HG3 . 16782 1 321 . 1 1 27 27 GLN C C 13 174.6 0.2 . 1 . . . . 27 GLN C . 16782 1 322 . 1 1 27 27 GLN CA C 13 55.8 0.2 . 1 . . . . 27 GLN CA . 16782 1 323 . 1 1 27 27 GLN CB C 13 29.6 0.2 . 1 . . . . 27 GLN CB . 16782 1 324 . 1 1 27 27 GLN CD C 13 180.3 0.2 . 1 . . . . 27 GLN CD . 16782 1 325 . 1 1 27 27 GLN CG C 13 33.8 0.2 . 1 . . . . 27 GLN CG . 16782 1 326 . 1 1 27 27 GLN N N 15 117.4 0.2 . 1 . . . . 27 GLN N . 16782 1 327 . 1 1 27 27 GLN NE2 N 15 112.5 0.2 . 1 . . . . 27 GLN NE2 . 16782 1 328 . 1 1 28 28 SER H H 1 7.79 0.02 . 1 . . . . 28 SER H . 16782 1 329 . 1 1 28 28 SER HA H 1 4.77 0.02 . 1 . . . . 28 SER HA . 16782 1 330 . 1 1 28 28 SER HB2 H 1 4.03 0.02 . 2 . . . . 28 SER HB2 . 16782 1 331 . 1 1 28 28 SER HB3 H 1 3.9 0.02 . 2 . . . . 28 SER HB3 . 16782 1 332 . 1 1 28 28 SER C C 13 173.9 0.2 . 1 . . . . 28 SER C . 16782 1 333 . 1 1 28 28 SER CA C 13 57.6 0.2 . 1 . . . . 28 SER CA . 16782 1 334 . 1 1 28 28 SER CB C 13 65.1 0.2 . 1 . . . . 28 SER CB . 16782 1 335 . 1 1 28 28 SER N N 15 111.6 0.2 . 1 . . . . 28 SER N . 16782 1 336 . 1 1 29 29 GLY H H 1 8.96 0.02 . 1 . . . . 29 GLY H . 16782 1 337 . 1 1 29 29 GLY HA2 H 1 4.51 0.02 . 2 . . . . 29 GLY HA2 . 16782 1 338 . 1 1 29 29 GLY HA3 H 1 4.42 0.02 . 2 . . . . 29 GLY HA3 . 16782 1 339 . 1 1 29 29 GLY C C 13 172 0.2 . 1 . . . . 29 GLY C . 16782 1 340 . 1 1 29 29 GLY CA C 13 46.2 0.2 . 1 . . . . 29 GLY CA . 16782 1 341 . 1 1 29 29 GLY N N 15 108.2 0.2 . 1 . . . . 29 GLY N . 16782 1 342 . 1 1 30 30 MET H H 1 9.06 0.02 . 1 . . . . 30 MET H . 16782 1 343 . 1 1 30 30 MET HA H 1 5.08 0.02 . 1 . . . . 30 MET HA . 16782 1 344 . 1 1 30 30 MET HB2 H 1 1.96 0.02 . 2 . . . . 30 MET HB2 . 16782 1 345 . 1 1 30 30 MET HB3 H 1 1.76 0.02 . 2 . . . . 30 MET HB3 . 16782 1 346 . 1 1 30 30 MET HG2 H 1 2.3 0.02 . 2 . . . . 30 MET HG2 . 16782 1 347 . 1 1 30 30 MET HG3 H 1 2.3 0.02 . 2 . . . . 30 MET HG3 . 16782 1 348 . 1 1 30 30 MET C C 13 172.5 0.2 . 1 . . . . 30 MET C . 16782 1 349 . 1 1 30 30 MET CA C 13 54.9 0.2 . 1 . . . . 30 MET CA . 16782 1 350 . 1 1 30 30 MET CB C 13 36.6 0.2 . 1 . . . . 30 MET CB . 16782 1 351 . 1 1 30 30 MET CG C 13 31.1 0.2 . 1 . . . . 30 MET CG . 16782 1 352 . 1 1 30 30 MET N N 15 119.3 0.2 . 1 . . . . 30 MET N . 16782 1 353 . 1 1 31 31 ALA H H 1 8.96 0.02 . 1 . . . . 31 ALA H . 16782 1 354 . 1 1 31 31 ALA HA H 1 5.10 0.02 . 1 . . . . 31 ALA HA . 16782 1 355 . 1 1 31 31 ALA HB1 H 1 0.81 0.02 . 1 . . . . 31 ALA HB . 16782 1 356 . 1 1 31 31 ALA HB2 H 1 0.81 0.02 . 1 . . . . 31 ALA HB . 16782 1 357 . 1 1 31 31 ALA HB3 H 1 0.81 0.02 . 1 . . . . 31 ALA HB . 16782 1 358 . 1 1 31 31 ALA C C 13 175.4 0.2 . 1 . . . . 31 ALA C . 16782 1 359 . 1 1 31 31 ALA CA C 13 50.2 0.2 . 1 . . . . 31 ALA CA . 16782 1 360 . 1 1 31 31 ALA CB C 13 23.7 0.2 . 1 . . . . 31 ALA CB . 16782 1 361 . 1 1 31 31 ALA N N 15 123.8 0.2 . 1 . . . . 31 ALA N . 16782 1 362 . 1 1 32 32 LYS H H 1 8.94 0.02 . 1 . . . . 32 LYS H . 16782 1 363 . 1 1 32 32 LYS HA H 1 5.13 0.02 . 1 . . . . 32 LYS HA . 16782 1 364 . 1 1 32 32 LYS HB2 H 1 1.67 0.02 . 2 . . . . 32 LYS HB2 . 16782 1 365 . 1 1 32 32 LYS HB3 H 1 1.67 0.02 . 2 . . . . 32 LYS HB3 . 16782 1 366 . 1 1 32 32 LYS HD2 H 1 1.6 0.02 . 2 . . . . 32 LYS HD2 . 16782 1 367 . 1 1 32 32 LYS HD3 H 1 1.6 0.02 . 2 . . . . 32 LYS HD3 . 16782 1 368 . 1 1 32 32 LYS HE2 H 1 2.87 0.02 . 2 . . . . 32 LYS HE2 . 16782 1 369 . 1 1 32 32 LYS HE3 H 1 2.87 0.02 . 2 . . . . 32 LYS HE3 . 16782 1 370 . 1 1 32 32 LYS HG2 H 1 1.41 0.02 . 2 . . . . 32 LYS HG2 . 16782 1 371 . 1 1 32 32 LYS HG3 H 1 1.41 0.02 . 2 . . . . 32 LYS HG3 . 16782 1 372 . 1 1 32 32 LYS C C 13 174.8 0.2 . 1 . . . . 32 LYS C . 16782 1 373 . 1 1 32 32 LYS CA C 13 55.2 0.2 . 1 . . . . 32 LYS CA . 16782 1 374 . 1 1 32 32 LYS CB C 13 34.7 0.2 . 1 . . . . 32 LYS CB . 16782 1 375 . 1 1 32 32 LYS CD C 13 29.1 0.2 . 1 . . . . 32 LYS CD . 16782 1 376 . 1 1 32 32 LYS CE C 13 42.1 0.2 . 1 . . . . 32 LYS CE . 16782 1 377 . 1 1 32 32 LYS CG C 13 25.2 0.2 . 1 . . . . 32 LYS CG . 16782 1 378 . 1 1 32 32 LYS N N 15 123.3 0.2 . 1 . . . . 32 LYS N . 16782 1 379 . 1 1 33 33 PHE H H 1 9.72 0.02 . 1 . . . . 33 PHE H . 16782 1 380 . 1 1 33 33 PHE HA H 1 5.07 0.02 . 1 . . . . 33 PHE HA . 16782 1 381 . 1 1 33 33 PHE HB2 H 1 3.31 0.02 . 2 . . . . 33 PHE HB2 . 16782 1 382 . 1 1 33 33 PHE HB3 H 1 2.62 0.02 . 2 . . . . 33 PHE HB3 . 16782 1 383 . 1 1 33 33 PHE HD1 H 1 7 0.02 . 3 . . . . 33 PHE HD1 . 16782 1 384 . 1 1 33 33 PHE HD2 H 1 7 0.02 . 3 . . . . 33 PHE HD2 . 16782 1 385 . 1 1 33 33 PHE HE1 H 1 6.97 0.02 . 3 . . . . 33 PHE HE1 . 16782 1 386 . 1 1 33 33 PHE HE2 H 1 6.97 0.02 . 3 . . . . 33 PHE HE2 . 16782 1 387 . 1 1 33 33 PHE C C 13 174.8 0.2 . 1 . . . . 33 PHE C . 16782 1 388 . 1 1 33 33 PHE CA C 13 56.2 0.2 . 1 . . . . 33 PHE CA . 16782 1 389 . 1 1 33 33 PHE CB C 13 42.3 0.2 . 1 . . . . 33 PHE CB . 16782 1 390 . 1 1 33 33 PHE CD1 C 13 131.5 0.2 . 3 . . . . 33 PHE CD1 . 16782 1 391 . 1 1 33 33 PHE CD2 C 13 131.5 0.2 . 3 . . . . 33 PHE CD2 . 16782 1 392 . 1 1 33 33 PHE CE1 C 13 130.7 0.2 . 3 . . . . 33 PHE CE1 . 16782 1 393 . 1 1 33 33 PHE CE2 C 13 130.7 0.2 . 3 . . . . 33 PHE CE2 . 16782 1 394 . 1 1 33 33 PHE N N 15 124.3 0.2 . 1 . . . . 33 PHE N . 16782 1 395 . 1 1 34 34 TYR H H 1 9.1 0.02 . 1 . . . . 34 TYR H . 16782 1 396 . 1 1 34 34 TYR HA H 1 5.32 0.02 . 1 . . . . 34 TYR HA . 16782 1 397 . 1 1 34 34 TYR HB2 H 1 2.94 0.02 . 2 . . . . 34 TYR HB2 . 16782 1 398 . 1 1 34 34 TYR HB3 H 1 2.89 0.02 . 2 . . . . 34 TYR HB3 . 16782 1 399 . 1 1 34 34 TYR HD1 H 1 6.99 0.02 . 3 . . . . 34 TYR HD1 . 16782 1 400 . 1 1 34 34 TYR HD2 H 1 6.99 0.02 . 3 . . . . 34 TYR HD2 . 16782 1 401 . 1 1 34 34 TYR HE1 H 1 6.56 0.02 . 3 . . . . 34 TYR HE1 . 16782 1 402 . 1 1 34 34 TYR HE2 H 1 6.56 0.02 . 3 . . . . 34 TYR HE2 . 16782 1 403 . 1 1 34 34 TYR C C 13 174.3 0.2 . 1 . . . . 34 TYR C . 16782 1 404 . 1 1 34 34 TYR CA C 13 57.2 0.2 . 1 . . . . 34 TYR CA . 16782 1 405 . 1 1 34 34 TYR CB C 13 41.1 0.2 . 1 . . . . 34 TYR CB . 16782 1 406 . 1 1 34 34 TYR CD1 C 13 133.1 0.2 . 3 . . . . 34 TYR CD1 . 16782 1 407 . 1 1 34 34 TYR CD2 C 13 133.1 0.2 . 3 . . . . 34 TYR CD2 . 16782 1 408 . 1 1 34 34 TYR CE1 C 13 118 0.2 . 3 . . . . 34 TYR CE1 . 16782 1 409 . 1 1 34 34 TYR CE2 C 13 118 0.2 . 3 . . . . 34 TYR CE2 . 16782 1 410 . 1 1 34 34 TYR N N 15 123.2 0.2 . 1 . . . . 34 TYR N . 16782 1 411 . 1 1 35 35 PHE H H 1 9.25 0.02 . 1 . . . . 35 PHE H . 16782 1 412 . 1 1 35 35 PHE HA H 1 4.63 0.02 . 1 . . . . 35 PHE HA . 16782 1 413 . 1 1 35 35 PHE HB2 H 1 3.02 0.02 . 2 . . . . 35 PHE HB2 . 16782 1 414 . 1 1 35 35 PHE HB3 H 1 2.4 0.02 . 2 . . . . 35 PHE HB3 . 16782 1 415 . 1 1 35 35 PHE HD1 H 1 7.19 0.02 . 3 . . . . 35 PHE HD1 . 16782 1 416 . 1 1 35 35 PHE HD2 H 1 7.19 0.02 . 3 . . . . 35 PHE HD2 . 16782 1 417 . 1 1 35 35 PHE HE1 H 1 7.16 0.02 . 3 . . . . 35 PHE HE1 . 16782 1 418 . 1 1 35 35 PHE HE2 H 1 7.16 0.02 . 3 . . . . 35 PHE HE2 . 16782 1 419 . 1 1 35 35 PHE C C 13 173.7 0.2 . 1 . . . . 35 PHE C . 16782 1 420 . 1 1 35 35 PHE CA C 13 55.7 0.2 . 1 . . . . 35 PHE CA . 16782 1 421 . 1 1 35 35 PHE CB C 13 41.2 0.2 . 1 . . . . 35 PHE CB . 16782 1 422 . 1 1 35 35 PHE CD1 C 13 131.2 0.2 . 3 . . . . 35 PHE CD1 . 16782 1 423 . 1 1 35 35 PHE CD2 C 13 131.2 0.2 . 3 . . . . 35 PHE CD2 . 16782 1 424 . 1 1 35 35 PHE CE1 C 13 129.4 0.2 . 3 . . . . 35 PHE CE1 . 16782 1 425 . 1 1 35 35 PHE CE2 C 13 129.4 0.2 . 3 . . . . 35 PHE CE2 . 16782 1 426 . 1 1 35 35 PHE N N 15 124.4 0.2 . 1 . . . . 35 PHE N . 16782 1 427 . 1 1 36 36 LEU H H 1 8.7 0.02 . 1 . . . . 36 LEU H . 16782 1 428 . 1 1 36 36 LEU HA H 1 4.4 0.02 . 1 . . . . 36 LEU HA . 16782 1 429 . 1 1 36 36 LEU HB2 H 1 1.81 0.02 . 2 . . . . 36 LEU HB2 . 16782 1 430 . 1 1 36 36 LEU HB3 H 1 1.45 0.02 . 2 . . . . 36 LEU HB3 . 16782 1 431 . 1 1 36 36 LEU HD11 H 1 1 0.02 . 1 . . . . 36 LEU HD1 . 16782 1 432 . 1 1 36 36 LEU HD12 H 1 1 0.02 . 1 . . . . 36 LEU HD1 . 16782 1 433 . 1 1 36 36 LEU HD13 H 1 1 0.02 . 1 . . . . 36 LEU HD1 . 16782 1 434 . 1 1 36 36 LEU HD21 H 1 0.93 0.02 . 1 . . . . 36 LEU HD2 . 16782 1 435 . 1 1 36 36 LEU HD22 H 1 0.93 0.02 . 1 . . . . 36 LEU HD2 . 16782 1 436 . 1 1 36 36 LEU HD23 H 1 0.93 0.02 . 1 . . . . 36 LEU HD2 . 16782 1 437 . 1 1 36 36 LEU HG H 1 1.5 0.02 . 1 . . . . 36 LEU HG . 16782 1 438 . 1 1 36 36 LEU C C 13 174.3 0.2 . 1 . . . . 36 LEU C . 16782 1 439 . 1 1 36 36 LEU CA C 13 54.4 0.2 . 1 . . . . 36 LEU CA . 16782 1 440 . 1 1 36 36 LEU CB C 13 42.2 0.2 . 1 . . . . 36 LEU CB . 16782 1 441 . 1 1 36 36 LEU CD1 C 13 23.5 0.2 . 1 . . . . 36 LEU CD1 . 16782 1 442 . 1 1 36 36 LEU CD2 C 13 25.3 0.2 . 1 . . . . 36 LEU CD2 . 16782 1 443 . 1 1 36 36 LEU CG C 13 27.3 0.2 . 1 . . . . 36 LEU CG . 16782 1 444 . 1 1 36 36 LEU N N 15 126.7 0.2 . 1 . . . . 36 LEU N . 16782 1 445 . 1 1 37 37 GLU H H 1 8.89 0.02 . 1 . . . . 37 GLU H . 16782 1 446 . 1 1 37 37 GLU HA H 1 3.69 0.02 . 1 . . . . 37 GLU HA . 16782 1 447 . 1 1 37 37 GLU HB2 H 1 2.09 0.02 . 2 . . . . 37 GLU HB2 . 16782 1 448 . 1 1 37 37 GLU HB3 H 1 1.92 0.02 . 2 . . . . 37 GLU HB3 . 16782 1 449 . 1 1 37 37 GLU HG2 H 1 2.29 0.02 . 2 . . . . 37 GLU HG2 . 16782 1 450 . 1 1 37 37 GLU HG3 H 1 2.29 0.02 . 2 . . . . 37 GLU HG3 . 16782 1 451 . 1 1 37 37 GLU CA C 13 56.8 0.2 . 1 . . . . 37 GLU CA . 16782 1 452 . 1 1 37 37 GLU CB C 13 28.1 0.2 . 1 . . . . 37 GLU CB . 16782 1 453 . 1 1 37 37 GLU CG C 13 36 0.2 . 1 . . . . 37 GLU CG . 16782 1 454 . 1 1 37 37 GLU N N 15 121.2 0.2 . 1 . . . . 37 GLU N . 16782 1 455 . 1 1 38 38 PRO HA H 1 4.46 0.02 . 1 . . . . 38 PRO HA . 16782 1 456 . 1 1 38 38 PRO HB2 H 1 2.08 0.02 . 2 . . . . 38 PRO HB2 . 16782 1 457 . 1 1 38 38 PRO HB3 H 1 1.66 0.02 . 2 . . . . 38 PRO HB3 . 16782 1 458 . 1 1 38 38 PRO HD2 H 1 3.3 0.02 . 2 . . . . 38 PRO HD2 . 16782 1 459 . 1 1 38 38 PRO HD3 H 1 3.3 0.02 . 2 . . . . 38 PRO HD3 . 16782 1 460 . 1 1 38 38 PRO HG2 H 1 1.56 0.02 . 2 . . . . 38 PRO HG2 . 16782 1 461 . 1 1 38 38 PRO HG3 H 1 1.29 0.02 . 2 . . . . 38 PRO HG3 . 16782 1 462 . 1 1 38 38 PRO C C 13 177.8 0.2 . 1 . . . . 38 PRO C . 16782 1 463 . 1 1 38 38 PRO CA C 13 62.8 0.2 . 1 . . . . 38 PRO CA . 16782 1 464 . 1 1 38 38 PRO CB C 13 30.1 0.2 . 1 . . . . 38 PRO CB . 16782 1 465 . 1 1 38 38 PRO CD C 13 49.8 0.2 . 1 . . . . 38 PRO CD . 16782 1 466 . 1 1 38 38 PRO CG C 13 27.5 0.2 . 1 . . . . 38 PRO CG . 16782 1 467 . 1 1 39 39 THR H H 1 10.42 0.02 . 1 . . . . 39 THR H . 16782 1 468 . 1 1 39 39 THR HA H 1 4.04 0.02 . 1 . . . . 39 THR HA . 16782 1 469 . 1 1 39 39 THR HB H 1 4.39 0.02 . 1 . . . . 39 THR HB . 16782 1 470 . 1 1 39 39 THR HG21 H 1 1.41 0.02 . 1 . . . . 39 THR HG2 . 16782 1 471 . 1 1 39 39 THR HG22 H 1 1.41 0.02 . 1 . . . . 39 THR HG2 . 16782 1 472 . 1 1 39 39 THR HG23 H 1 1.41 0.02 . 1 . . . . 39 THR HG2 . 16782 1 473 . 1 1 39 39 THR C C 13 178.8 0.2 . 1 . . . . 39 THR C . 16782 1 474 . 1 1 39 39 THR CA C 13 65.7 0.2 . 1 . . . . 39 THR CA . 16782 1 475 . 1 1 39 39 THR CB C 13 69.5 0.2 . 1 . . . . 39 THR CB . 16782 1 476 . 1 1 39 39 THR CG2 C 13 22.8 0.2 . 1 . . . . 39 THR CG2 . 16782 1 477 . 1 1 39 39 THR N N 15 120.7 0.2 . 1 . . . . 39 THR N . 16782 1 478 . 1 1 40 40 ILE H H 1 8.62 0.02 . 1 . . . . 40 ILE H . 16782 1 479 . 1 1 40 40 ILE HA H 1 4.21 0.02 . 1 . . . . 40 ILE HA . 16782 1 480 . 1 1 40 40 ILE HB H 1 2.13 0.02 . 1 . . . . 40 ILE HB . 16782 1 481 . 1 1 40 40 ILE HD11 H 1 0.97 0.02 . 1 . . . . 40 ILE HD1 . 16782 1 482 . 1 1 40 40 ILE HD12 H 1 0.97 0.02 . 1 . . . . 40 ILE HD1 . 16782 1 483 . 1 1 40 40 ILE HD13 H 1 0.97 0.02 . 1 . . . . 40 ILE HD1 . 16782 1 484 . 1 1 40 40 ILE HG12 H 1 1.22 0.02 . 2 . . . . 40 ILE HG12 . 16782 1 485 . 1 1 40 40 ILE HG13 H 1 0.99 0.02 . 2 . . . . 40 ILE HG13 . 16782 1 486 . 1 1 40 40 ILE HG21 H 1 0.18 0.02 . 1 . . . . 40 ILE HG2 . 16782 1 487 . 1 1 40 40 ILE HG22 H 1 0.18 0.02 . 1 . . . . 40 ILE HG2 . 16782 1 488 . 1 1 40 40 ILE HG23 H 1 0.18 0.02 . 1 . . . . 40 ILE HG2 . 16782 1 489 . 1 1 40 40 ILE C C 13 175.5 0.2 . 1 . . . . 40 ILE C . 16782 1 490 . 1 1 40 40 ILE CA C 13 59.9 0.2 . 1 . . . . 40 ILE CA . 16782 1 491 . 1 1 40 40 ILE CB C 13 37.2 0.2 . 1 . . . . 40 ILE CB . 16782 1 492 . 1 1 40 40 ILE CD1 C 13 14.2 0.2 . 1 . . . . 40 ILE CD1 . 16782 1 493 . 1 1 40 40 ILE CG1 C 13 29.1 0.2 . 1 . . . . 40 ILE CG1 . 16782 1 494 . 1 1 40 40 ILE CG2 C 13 19.3 0.2 . 1 . . . . 40 ILE CG2 . 16782 1 495 . 1 1 40 40 ILE N N 15 122.3 0.2 . 1 . . . . 40 ILE N . 16782 1 496 . 1 1 41 41 LEU H H 1 6.98 0.02 . 1 . . . . 41 LEU H . 16782 1 497 . 1 1 41 41 LEU HA H 1 4.29 0.02 . 1 . . . . 41 LEU HA . 16782 1 498 . 1 1 41 41 LEU HB2 H 1 1.60 0.02 . 2 . . . . 41 LEU HB2 . 16782 1 499 . 1 1 41 41 LEU HB3 H 1 1.42 0.02 . 2 . . . . 41 LEU HB3 . 16782 1 500 . 1 1 41 41 LEU HD11 H 1 0.48 0.02 . 1 . . . . 41 LEU HD1 . 16782 1 501 . 1 1 41 41 LEU HD12 H 1 0.48 0.02 . 1 . . . . 41 LEU HD1 . 16782 1 502 . 1 1 41 41 LEU HD13 H 1 0.48 0.02 . 1 . . . . 41 LEU HD1 . 16782 1 503 . 1 1 41 41 LEU HD21 H 1 0.52 0.02 . 1 . . . . 41 LEU HD2 . 16782 1 504 . 1 1 41 41 LEU HD22 H 1 0.52 0.02 . 1 . . . . 41 LEU HD2 . 16782 1 505 . 1 1 41 41 LEU HD23 H 1 0.52 0.02 . 1 . . . . 41 LEU HD2 . 16782 1 506 . 1 1 41 41 LEU HG H 1 1.23 0.02 . 1 . . . . 41 LEU HG . 16782 1 507 . 1 1 41 41 LEU C C 13 177.5 0.2 . 1 . . . . 41 LEU C . 16782 1 508 . 1 1 41 41 LEU CA C 13 55.3 0.2 . 1 . . . . 41 LEU CA . 16782 1 509 . 1 1 41 41 LEU CB C 13 40.7 0.2 . 1 . . . . 41 LEU CB . 16782 1 510 . 1 1 41 41 LEU CD1 C 13 25.7 0.2 . 1 . . . . 41 LEU CD1 . 16782 1 511 . 1 1 41 41 LEU CD2 C 13 22.0 0.2 . 1 . . . . 41 LEU CD2 . 16782 1 512 . 1 1 41 41 LEU CG C 13 27.3 0.2 . 1 . . . . 41 LEU CG . 16782 1 513 . 1 1 41 41 LEU N N 15 118.6 0.2 . 1 . . . . 41 LEU N . 16782 1 514 . 1 1 42 42 ALA H H 1 7.67 0.02 . 1 . . . . 42 ALA H . 16782 1 515 . 1 1 42 42 ALA HA H 1 4.26 0.02 . 1 . . . . 42 ALA HA . 16782 1 516 . 1 1 42 42 ALA HB1 H 1 1.45 0.02 . 1 . . . . 42 ALA HB . 16782 1 517 . 1 1 42 42 ALA HB2 H 1 1.45 0.02 . 1 . . . . 42 ALA HB . 16782 1 518 . 1 1 42 42 ALA HB3 H 1 1.45 0.02 . 1 . . . . 42 ALA HB . 16782 1 519 . 1 1 42 42 ALA C C 13 178 0.2 . 1 . . . . 42 ALA C . 16782 1 520 . 1 1 42 42 ALA CA C 13 53.1 0.2 . 1 . . . . 42 ALA CA . 16782 1 521 . 1 1 42 42 ALA CB C 13 18.9 0.2 . 1 . . . . 42 ALA CB . 16782 1 522 . 1 1 42 42 ALA N N 15 120.7 0.2 . 1 . . . . 42 ALA N . 16782 1 523 . 1 1 43 43 LYS H H 1 7.62 0.02 . 1 . . . . 43 LYS H . 16782 1 524 . 1 1 43 43 LYS HA H 1 4.37 0.02 . 1 . . . . 43 LYS HA . 16782 1 525 . 1 1 43 43 LYS HB2 H 1 1.91 0.02 . 2 . . . . 43 LYS HB2 . 16782 1 526 . 1 1 43 43 LYS HB3 H 1 1.78 0.02 . 2 . . . . 43 LYS HB3 . 16782 1 527 . 1 1 43 43 LYS HD2 H 1 1.63 0.02 . 2 . . . . 43 LYS HD2 . 16782 1 528 . 1 1 43 43 LYS HD3 H 1 1.63 0.02 . 2 . . . . 43 LYS HD3 . 16782 1 529 . 1 1 43 43 LYS HE2 H 1 2.94 0.02 . 2 . . . . 43 LYS HE2 . 16782 1 530 . 1 1 43 43 LYS HE3 H 1 2.94 0.02 . 2 . . . . 43 LYS HE3 . 16782 1 531 . 1 1 43 43 LYS HG2 H 1 1.44 0.02 . 2 . . . . 43 LYS HG2 . 16782 1 532 . 1 1 43 43 LYS HG3 H 1 1.38 0.02 . 2 . . . . 43 LYS HG3 . 16782 1 533 . 1 1 43 43 LYS C C 13 175.9 0.2 . 1 . . . . 43 LYS C . 16782 1 534 . 1 1 43 43 LYS CA C 13 56.5 0.2 . 1 . . . . 43 LYS CA . 16782 1 535 . 1 1 43 43 LYS CB C 13 34.9 0.2 . 1 . . . . 43 LYS CB . 16782 1 536 . 1 1 43 43 LYS CD C 13 29.1 0.2 . 1 . . . . 43 LYS CD . 16782 1 537 . 1 1 43 43 LYS CE C 13 42.1 0.2 . 1 . . . . 43 LYS CE . 16782 1 538 . 1 1 43 43 LYS CG C 13 24.9 0.2 . 1 . . . . 43 LYS CG . 16782 1 539 . 1 1 43 43 LYS N N 15 116.8 0.2 . 1 . . . . 43 LYS N . 16782 1 540 . 1 1 44 44 GLU H H 1 8.08 0.02 . 1 . . . . 44 GLU H . 16782 1 541 . 1 1 44 44 GLU HA H 1 4.50 0.02 . 1 . . . . 44 GLU HA . 16782 1 542 . 1 1 44 44 GLU HB2 H 1 2.08 0.02 . 2 . . . . 44 GLU HB2 . 16782 1 543 . 1 1 44 44 GLU HB3 H 1 1.65 0.02 . 2 . . . . 44 GLU HB3 . 16782 1 544 . 1 1 44 44 GLU HG2 H 1 2.17 0.02 . 2 . . . . 44 GLU HG2 . 16782 1 545 . 1 1 44 44 GLU HG3 H 1 2.11 0.02 . 2 . . . . 44 GLU HG3 . 16782 1 546 . 1 1 44 44 GLU C C 13 175.2 0.2 . 1 . . . . 44 GLU C . 16782 1 547 . 1 1 44 44 GLU CA C 13 55 0.2 . 1 . . . . 44 GLU CA . 16782 1 548 . 1 1 44 44 GLU CB C 13 31.5 0.2 . 1 . . . . 44 GLU CB . 16782 1 549 . 1 1 44 44 GLU CG C 13 35.1 0.2 . 1 . . . . 44 GLU CG . 16782 1 550 . 1 1 44 44 GLU N N 15 117.9 0.2 . 1 . . . . 44 GLU N . 16782 1 551 . 1 1 45 45 SER H H 1 8.62 0.02 . 1 . . . . 45 SER H . 16782 1 552 . 1 1 45 45 SER HA H 1 4.55 0.02 . 1 . . . . 45 SER HA . 16782 1 553 . 1 1 45 45 SER HB2 H 1 4.01 0.02 . 2 . . . . 45 SER HB2 . 16782 1 554 . 1 1 45 45 SER HB3 H 1 3.8 0.02 . 2 . . . . 45 SER HB3 . 16782 1 555 . 1 1 45 45 SER C C 13 176.5 0.2 . 1 . . . . 45 SER C . 16782 1 556 . 1 1 45 45 SER CA C 13 57.2 0.2 . 1 . . . . 45 SER CA . 16782 1 557 . 1 1 45 45 SER CB C 13 64.1 0.2 . 1 . . . . 45 SER CB . 16782 1 558 . 1 1 45 45 SER N N 15 114.7 0.2 . 1 . . . . 45 SER N . 16782 1 559 . 1 1 46 46 THR H H 1 8.6 0.02 . 1 . . . . 46 THR H . 16782 1 560 . 1 1 46 46 THR HA H 1 3.86 0.02 . 1 . . . . 46 THR HA . 16782 1 561 . 1 1 46 46 THR HB H 1 4.24 0.02 . 1 . . . . 46 THR HB . 16782 1 562 . 1 1 46 46 THR HG21 H 1 1.1 0.02 . 1 . . . . 46 THR HG2 . 16782 1 563 . 1 1 46 46 THR HG22 H 1 1.1 0.02 . 1 . . . . 46 THR HG2 . 16782 1 564 . 1 1 46 46 THR HG23 H 1 1.1 0.02 . 1 . . . . 46 THR HG2 . 16782 1 565 . 1 1 46 46 THR C C 13 176.4 0.2 . 1 . . . . 46 THR C . 16782 1 566 . 1 1 46 46 THR CA C 13 64.8 0.2 . 1 . . . . 46 THR CA . 16782 1 567 . 1 1 46 46 THR CB C 13 68.1 0.2 . 1 . . . . 46 THR CB . 16782 1 568 . 1 1 46 46 THR CG2 C 13 22.4 0.2 . 1 . . . . 46 THR CG2 . 16782 1 569 . 1 1 46 46 THR N N 15 115.7 0.2 . 1 . . . . 46 THR N . 16782 1 570 . 1 1 47 47 ASP H H 1 8.12 0.02 . 1 . . . . 47 ASP H . 16782 1 571 . 1 1 47 47 ASP HA H 1 4.41 0.02 . 1 . . . . 47 ASP HA . 16782 1 572 . 1 1 47 47 ASP HB2 H 1 2.66 0.02 . 2 . . . . 47 ASP HB2 . 16782 1 573 . 1 1 47 47 ASP HB3 H 1 2.42 0.02 . 2 . . . . 47 ASP HB3 . 16782 1 574 . 1 1 47 47 ASP C C 13 176.1 0.2 . 1 . . . . 47 ASP C . 16782 1 575 . 1 1 47 47 ASP CA C 13 56 0.2 . 1 . . . . 47 ASP CA . 16782 1 576 . 1 1 47 47 ASP CB C 13 40.7 0.2 . 1 . . . . 47 ASP CB . 16782 1 577 . 1 1 47 47 ASP N N 15 120.2 0.2 . 1 . . . . 47 ASP N . 16782 1 578 . 1 1 48 48 ASP H H 1 7.78 0.02 . 1 . . . . 48 ASP H . 16782 1 579 . 1 1 48 48 ASP HA H 1 4.68 0.02 . 1 . . . . 48 ASP HA . 16782 1 580 . 1 1 48 48 ASP HB2 H 1 2.81 0.02 . 2 . . . . 48 ASP HB2 . 16782 1 581 . 1 1 48 48 ASP HB3 H 1 2.61 0.02 . 2 . . . . 48 ASP HB3 . 16782 1 582 . 1 1 48 48 ASP C C 13 175.8 0.2 . 1 . . . . 48 ASP C . 16782 1 583 . 1 1 48 48 ASP CA C 13 54.4 0.2 . 1 . . . . 48 ASP CA . 16782 1 584 . 1 1 48 48 ASP CB C 13 41.8 0.2 . 1 . . . . 48 ASP CB . 16782 1 585 . 1 1 48 48 ASP N N 15 117.3 0.2 . 1 . . . . 48 ASP N . 16782 1 586 . 1 1 49 49 ILE H H 1 7.43 0.02 . 1 . . . . 49 ILE H . 16782 1 587 . 1 1 49 49 ILE HA H 1 4.17 0.02 . 1 . . . . 49 ILE HA . 16782 1 588 . 1 1 49 49 ILE HB H 1 1.74 0.02 . 1 . . . . 49 ILE HB . 16782 1 589 . 1 1 49 49 ILE HD11 H 1 0.38 0.02 . 1 . . . . 49 ILE HD1 . 16782 1 590 . 1 1 49 49 ILE HD12 H 1 0.38 0.02 . 1 . . . . 49 ILE HD1 . 16782 1 591 . 1 1 49 49 ILE HD13 H 1 0.38 0.02 . 1 . . . . 49 ILE HD1 . 16782 1 592 . 1 1 49 49 ILE HG12 H 1 1.54 0.02 . 2 . . . . 49 ILE HG12 . 16782 1 593 . 1 1 49 49 ILE HG13 H 1 0.75 0.02 . 2 . . . . 49 ILE HG13 . 16782 1 594 . 1 1 49 49 ILE HG21 H 1 0.76 0.02 . 1 . . . . 49 ILE HG2 . 16782 1 595 . 1 1 49 49 ILE HG22 H 1 0.76 0.02 . 1 . . . . 49 ILE HG2 . 16782 1 596 . 1 1 49 49 ILE HG23 H 1 0.76 0.02 . 1 . . . . 49 ILE HG2 . 16782 1 597 . 1 1 49 49 ILE C C 13 176 0.2 . 1 . . . . 49 ILE C . 16782 1 598 . 1 1 49 49 ILE CA C 13 61.5 0.2 . 1 . . . . 49 ILE CA . 16782 1 599 . 1 1 49 49 ILE CB C 13 37.6 0.2 . 1 . . . . 49 ILE CB . 16782 1 600 . 1 1 49 49 ILE CD1 C 13 14.2 0.2 . 1 . . . . 49 ILE CD1 . 16782 1 601 . 1 1 49 49 ILE CG1 C 13 26.6 0.2 . 1 . . . . 49 ILE CG1 . 16782 1 602 . 1 1 49 49 ILE CG2 C 13 17.9 0.2 . 1 . . . . 49 ILE CG2 . 16782 1 603 . 1 1 49 49 ILE N N 15 122.9 0.2 . 1 . . . . 49 ILE N . 16782 1 604 . 1 1 50 50 THR H H 1 8.49 0.02 . 1 . . . . 50 THR H . 16782 1 605 . 1 1 50 50 THR HA H 1 4.47 0.02 . 1 . . . . 50 THR HA . 16782 1 606 . 1 1 50 50 THR HB H 1 4.46 0.02 . 1 . . . . 50 THR HB . 16782 1 607 . 1 1 50 50 THR HG21 H 1 1.18 0.02 . 1 . . . . 50 THR HG2 . 16782 1 608 . 1 1 50 50 THR HG22 H 1 1.18 0.02 . 1 . . . . 50 THR HG2 . 16782 1 609 . 1 1 50 50 THR HG23 H 1 1.18 0.02 . 1 . . . . 50 THR HG2 . 16782 1 610 . 1 1 50 50 THR C C 13 174.6 0.2 . 1 . . . . 50 THR C . 16782 1 611 . 1 1 50 50 THR CA C 13 61.3 0.2 . 1 . . . . 50 THR CA . 16782 1 612 . 1 1 50 50 THR CB C 13 70.2 0.2 . 1 . . . . 50 THR CB . 16782 1 613 . 1 1 50 50 THR CG2 C 13 21.4 0.2 . 1 . . . . 50 THR CG2 . 16782 1 614 . 1 1 50 50 THR N N 15 116.1 0.2 . 1 . . . . 50 THR N . 16782 1 615 . 1 1 51 51 GLY H H 1 7.75 0.02 . 1 . . . . 51 GLY H . 16782 1 616 . 1 1 51 51 GLY HA2 H 1 4.23 0.02 . 2 . . . . 51 GLY HA2 . 16782 1 617 . 1 1 51 51 GLY HA3 H 1 3.53 0.02 . 2 . . . . 51 GLY HA3 . 16782 1 618 . 1 1 51 51 GLY C C 13 182.1 0.2 . 1 . . . . 51 GLY C . 16782 1 619 . 1 1 51 51 GLY CA C 13 45.3 0.2 . 1 . . . . 51 GLY CA . 16782 1 620 . 1 1 51 51 GLY N N 15 109.4 0.2 . 1 . . . . 51 GLY N . 16782 1 621 . 1 1 52 52 MET H H 1 8.05 0.02 . 1 . . . . 52 MET H . 16782 1 622 . 1 1 52 52 MET HA H 1 4.45 0.02 . 1 . . . . 52 MET HA . 16782 1 623 . 1 1 52 52 MET HB2 H 1 1.41 0.02 . 2 . . . . 52 MET HB2 . 16782 1 624 . 1 1 52 52 MET HB3 H 1 1.21 0.02 . 2 . . . . 52 MET HB3 . 16782 1 625 . 1 1 52 52 MET HE1 H 1 1.7 0.02 . 1 . . . . 52 MET HE . 16782 1 626 . 1 1 52 52 MET HE2 H 1 1.7 0.02 . 1 . . . . 52 MET HE . 16782 1 627 . 1 1 52 52 MET HE3 H 1 1.7 0.02 . 1 . . . . 52 MET HE . 16782 1 628 . 1 1 52 52 MET HG2 H 1 1.37 0.02 . 2 . . . . 52 MET HG2 . 16782 1 629 . 1 1 52 52 MET HG3 H 1 1.09 0.02 . 2 . . . . 52 MET HG3 . 16782 1 630 . 1 1 52 52 MET C C 13 172.3 0.2 . 1 . . . . 52 MET C . 16782 1 631 . 1 1 52 52 MET CA C 13 54.7 0.2 . 1 . . . . 52 MET CA . 16782 1 632 . 1 1 52 52 MET CB C 13 36.4 0.2 . 1 . . . . 52 MET CB . 16782 1 633 . 1 1 52 52 MET CE C 13 16.0 0.2 . 1 . . . . 52 MET CE . 16782 1 634 . 1 1 52 52 MET CG C 13 31.8 0.2 . 1 . . . . 52 MET CG . 16782 1 635 . 1 1 52 52 MET N N 15 117.5 0.2 . 1 . . . . 52 MET N . 16782 1 636 . 1 1 53 53 TYR H H 1 8.95 0.02 . 1 . . . . 53 TYR H . 16782 1 637 . 1 1 53 53 TYR HA H 1 4.7 0.02 . 1 . . . . 53 TYR HA . 16782 1 638 . 1 1 53 53 TYR HB2 H 1 2.73 0.02 . 2 . . . . 53 TYR HB2 . 16782 1 639 . 1 1 53 53 TYR HB3 H 1 2.44 0.02 . 2 . . . . 53 TYR HB3 . 16782 1 640 . 1 1 53 53 TYR HD1 H 1 6.77 0.02 . 3 . . . . 53 TYR HD1 . 16782 1 641 . 1 1 53 53 TYR HD2 H 1 6.77 0.02 . 3 . . . . 53 TYR HD2 . 16782 1 642 . 1 1 53 53 TYR HE1 H 1 6.58 0.02 . 3 . . . . 53 TYR HE1 . 16782 1 643 . 1 1 53 53 TYR HE2 H 1 6.58 0.02 . 3 . . . . 53 TYR HE2 . 16782 1 644 . 1 1 53 53 TYR C C 13 173.9 0.2 . 1 . . . . 53 TYR C . 16782 1 645 . 1 1 53 53 TYR CA C 13 56 0.2 . 1 . . . . 53 TYR CA . 16782 1 646 . 1 1 53 53 TYR CB C 13 39.5 0.2 . 1 . . . . 53 TYR CB . 16782 1 647 . 1 1 53 53 TYR CD1 C 13 133.8 0.2 . 3 . . . . 53 TYR CD1 . 16782 1 648 . 1 1 53 53 TYR CD2 C 13 133.8 0.2 . 3 . . . . 53 TYR CD2 . 16782 1 649 . 1 1 53 53 TYR CE1 C 13 117.2 0.2 . 3 . . . . 53 TYR CE1 . 16782 1 650 . 1 1 53 53 TYR CE2 C 13 117.2 0.2 . 3 . . . . 53 TYR CE2 . 16782 1 651 . 1 1 53 53 TYR N N 15 124.9 0.2 . 1 . . . . 53 TYR N . 16782 1 652 . 1 1 54 54 LEU H H 1 9.05 0.02 . 1 . . . . 54 LEU H . 16782 1 653 . 1 1 54 54 LEU HA H 1 4.35 0.02 . 1 . . . . 54 LEU HA . 16782 1 654 . 1 1 54 54 LEU HB2 H 1 1.26 0.02 . 2 . . . . 54 LEU HB2 . 16782 1 655 . 1 1 54 54 LEU HB3 H 1 -0.85 0.02 . 2 . . . . 54 LEU HB3 . 16782 1 656 . 1 1 54 54 LEU HD11 H 1 0.33 0.02 . 1 . . . . 54 LEU HD1 . 16782 1 657 . 1 1 54 54 LEU HD12 H 1 0.33 0.02 . 1 . . . . 54 LEU HD1 . 16782 1 658 . 1 1 54 54 LEU HD13 H 1 0.33 0.02 . 1 . . . . 54 LEU HD1 . 16782 1 659 . 1 1 54 54 LEU HD21 H 1 0.13 0.02 . 1 . . . . 54 LEU HD2 . 16782 1 660 . 1 1 54 54 LEU HD22 H 1 0.13 0.02 . 1 . . . . 54 LEU HD2 . 16782 1 661 . 1 1 54 54 LEU HD23 H 1 0.13 0.02 . 1 . . . . 54 LEU HD2 . 16782 1 662 . 1 1 54 54 LEU HG H 1 0.93 0.02 . 1 . . . . 54 LEU HG . 16782 1 663 . 1 1 54 54 LEU C C 13 175.1 0.2 . 1 . . . . 54 LEU C . 16782 1 664 . 1 1 54 54 LEU CA C 13 53.5 0.2 . 1 . . . . 54 LEU CA . 16782 1 665 . 1 1 54 54 LEU CB C 13 38.7 0.2 . 1 . . . . 54 LEU CB . 16782 1 666 . 1 1 54 54 LEU CD1 C 13 25.4 0.2 . 1 . . . . 54 LEU CD1 . 16782 1 667 . 1 1 54 54 LEU CD2 C 13 23.9 0.2 . 1 . . . . 54 LEU CD2 . 16782 1 668 . 1 1 54 54 LEU CG C 13 25.9 0.2 . 1 . . . . 54 LEU CG . 16782 1 669 . 1 1 54 54 LEU N N 15 123.9 0.2 . 1 . . . . 54 LEU N . 16782 1 670 . 1 1 55 55 ILE H H 1 8.88 0.02 . 1 . . . . 55 ILE H . 16782 1 671 . 1 1 55 55 ILE HA H 1 4.79 0.02 . 1 . . . . 55 ILE HA . 16782 1 672 . 1 1 55 55 ILE HB H 1 1.73 0.02 . 1 . . . . 55 ILE HB . 16782 1 673 . 1 1 55 55 ILE HD11 H 1 0.59 0.02 . 1 . . . . 55 ILE HD1 . 16782 1 674 . 1 1 55 55 ILE HD12 H 1 0.59 0.02 . 1 . . . . 55 ILE HD1 . 16782 1 675 . 1 1 55 55 ILE HD13 H 1 0.59 0.02 . 1 . . . . 55 ILE HD1 . 16782 1 676 . 1 1 55 55 ILE HG12 H 1 1.28 0.02 . 2 . . . . 55 ILE HG12 . 16782 1 677 . 1 1 55 55 ILE HG13 H 1 1.05 0.02 . 2 . . . . 55 ILE HG13 . 16782 1 678 . 1 1 55 55 ILE HG21 H 1 0.87 0.02 . 1 . . . . 55 ILE HG2 . 16782 1 679 . 1 1 55 55 ILE HG22 H 1 0.87 0.02 . 1 . . . . 55 ILE HG2 . 16782 1 680 . 1 1 55 55 ILE HG23 H 1 0.87 0.02 . 1 . . . . 55 ILE HG2 . 16782 1 681 . 1 1 55 55 ILE C C 13 175.3 0.2 . 1 . . . . 55 ILE C . 16782 1 682 . 1 1 55 55 ILE CA C 13 60.2 0.2 . 1 . . . . 55 ILE CA . 16782 1 683 . 1 1 55 55 ILE CB C 13 40.6 0.2 . 1 . . . . 55 ILE CB . 16782 1 684 . 1 1 55 55 ILE CD1 C 13 13.7 0.2 . 1 . . . . 55 ILE CD1 . 16782 1 685 . 1 1 55 55 ILE CG1 C 13 27.6 0.2 . 1 . . . . 55 ILE CG1 . 16782 1 686 . 1 1 55 55 ILE CG2 C 13 17.8 0.2 . 1 . . . . 55 ILE CG2 . 16782 1 687 . 1 1 55 55 ILE N N 15 123.9 0.2 . 1 . . . . 55 ILE N . 16782 1 688 . 1 1 56 56 ASP H H 1 8.96 0.02 . 1 . . . . 56 ASP H . 16782 1 689 . 1 1 56 56 ASP HA H 1 4.89 0.02 . 1 . . . . 56 ASP HA . 16782 1 690 . 1 1 56 56 ASP HB2 H 1 3.12 0.02 . 2 . . . . 56 ASP HB2 . 16782 1 691 . 1 1 56 56 ASP HB3 H 1 3.12 0.02 . 2 . . . . 56 ASP HB3 . 16782 1 692 . 1 1 56 56 ASP C C 13 176.1 0.2 . 1 . . . . 56 ASP C . 16782 1 693 . 1 1 56 56 ASP CA C 13 53.5 0.2 . 1 . . . . 56 ASP CA . 16782 1 694 . 1 1 56 56 ASP CB C 13 42.3 0.2 . 1 . . . . 56 ASP CB . 16782 1 695 . 1 1 56 56 ASP N N 15 126.1 0.2 . 1 . . . . 56 ASP N . 16782 1 696 . 1 1 57 57 ASP H H 1 8.63 0.02 . 1 . . . . 57 ASP H . 16782 1 697 . 1 1 57 57 ASP HA H 1 4.34 0.02 . 1 . . . . 57 ASP HA . 16782 1 698 . 1 1 57 57 ASP HB2 H 1 2.74 0.02 . 2 . . . . 57 ASP HB2 . 16782 1 699 . 1 1 57 57 ASP HB3 H 1 2.74 0.02 . 2 . . . . 57 ASP HB3 . 16782 1 700 . 1 1 57 57 ASP C C 13 177.1 0.2 . 1 . . . . 57 ASP C . 16782 1 701 . 1 1 57 57 ASP CA C 13 55.7 0.2 . 1 . . . . 57 ASP CA . 16782 1 702 . 1 1 57 57 ASP CB C 13 39.8 0.2 . 1 . . . . 57 ASP CB . 16782 1 703 . 1 1 57 57 ASP N N 15 115.3 0.2 . 1 . . . . 57 ASP N . 16782 1 704 . 1 1 58 58 GLU H H 1 8.81 0.02 . 1 . . . . 58 GLU H . 16782 1 705 . 1 1 58 58 GLU HA H 1 4.34 0.02 . 1 . . . . 58 GLU HA . 16782 1 706 . 1 1 58 58 GLU HB2 H 1 2.03 0.02 . 2 . . . . 58 GLU HB2 . 16782 1 707 . 1 1 58 58 GLU HB3 H 1 1.72 0.02 . 2 . . . . 58 GLU HB3 . 16782 1 708 . 1 1 58 58 GLU HG2 H 1 1.96 0.02 . 2 . . . . 58 GLU HG2 . 16782 1 709 . 1 1 58 58 GLU HG3 H 1 1.96 0.02 . 2 . . . . 58 GLU HG3 . 16782 1 710 . 1 1 58 58 GLU C C 13 176 0.2 . 1 . . . . 58 GLU C . 16782 1 711 . 1 1 58 58 GLU CA C 13 56.3 0.2 . 1 . . . . 58 GLU CA . 16782 1 712 . 1 1 58 58 GLU CB C 13 30.4 0.2 . 1 . . . . 58 GLU CB . 16782 1 713 . 1 1 58 58 GLU CG C 13 36.3 0.2 . 1 . . . . 58 GLU CG . 16782 1 714 . 1 1 58 58 GLU N N 15 119.7 0.2 . 1 . . . . 58 GLU N . 16782 1 715 . 1 1 59 59 GLY H H 1 7.73 0.02 . 1 . . . . 59 GLY H . 16782 1 716 . 1 1 59 59 GLY HA2 H 1 4.46 0.02 . 2 . . . . 59 GLY HA2 . 16782 1 717 . 1 1 59 59 GLY HA3 H 1 3.71 0.02 . 2 . . . . 59 GLY HA3 . 16782 1 718 . 1 1 59 59 GLY C C 13 170.3 0.2 . 1 . . . . 59 GLY C . 16782 1 719 . 1 1 59 59 GLY CA C 13 45.3 0.2 . 1 . . . . 59 GLY CA . 16782 1 720 . 1 1 59 59 GLY N N 15 108.7 0.2 . 1 . . . . 59 GLY N . 16782 1 721 . 1 1 60 60 GLU H H 1 8.21 0.02 . 1 . . . . 60 GLU H . 16782 1 722 . 1 1 60 60 GLU HA H 1 5.51 0.02 . 1 . . . . 60 GLU HA . 16782 1 723 . 1 1 60 60 GLU HB2 H 1 1.84 0.02 . 2 . . . . 60 GLU HB2 . 16782 1 724 . 1 1 60 60 GLU HB3 H 1 1.76 0.02 . 2 . . . . 60 GLU HB3 . 16782 1 725 . 1 1 60 60 GLU HG2 H 1 2.05 0.02 . 2 . . . . 60 GLU HG2 . 16782 1 726 . 1 1 60 60 GLU HG3 H 1 2.05 0.02 . 2 . . . . 60 GLU HG3 . 16782 1 727 . 1 1 60 60 GLU C C 13 175.9 0.2 . 1 . . . . 60 GLU C . 16782 1 728 . 1 1 60 60 GLU CA C 13 53.9 0.2 . 1 . . . . 60 GLU CA . 16782 1 729 . 1 1 60 60 GLU CB C 13 33.6 0.2 . 1 . . . . 60 GLU CB . 16782 1 730 . 1 1 60 60 GLU CG C 13 35.6 0.2 . 1 . . . . 60 GLU CG . 16782 1 731 . 1 1 60 60 GLU N N 15 119.4 0.2 . 1 . . . . 60 GLU N . 16782 1 732 . 1 1 61 61 ILE H H 1 9.24 0.02 . 1 . . . . 61 ILE H . 16782 1 733 . 1 1 61 61 ILE HA H 1 4.15 0.02 . 1 . . . . 61 ILE HA . 16782 1 734 . 1 1 61 61 ILE HB H 1 1.52 0.02 . 1 . . . . 61 ILE HB . 16782 1 735 . 1 1 61 61 ILE HD11 H 1 0.76 0.02 . 1 . . . . 61 ILE HD1 . 16782 1 736 . 1 1 61 61 ILE HD12 H 1 0.76 0.02 . 1 . . . . 61 ILE HD1 . 16782 1 737 . 1 1 61 61 ILE HD13 H 1 0.76 0.02 . 1 . . . . 61 ILE HD1 . 16782 1 738 . 1 1 61 61 ILE HG12 H 1 1.47 0.02 . 2 . . . . 61 ILE HG12 . 16782 1 739 . 1 1 61 61 ILE HG13 H 1 0.87 0.02 . 2 . . . . 61 ILE HG13 . 16782 1 740 . 1 1 61 61 ILE HG21 H 1 0.71 0.02 . 1 . . . . 61 ILE HG2 . 16782 1 741 . 1 1 61 61 ILE HG22 H 1 0.71 0.02 . 1 . . . . 61 ILE HG2 . 16782 1 742 . 1 1 61 61 ILE HG23 H 1 0.71 0.02 . 1 . . . . 61 ILE HG2 . 16782 1 743 . 1 1 61 61 ILE C C 13 174.2 0.2 . 1 . . . . 61 ILE C . 16782 1 744 . 1 1 61 61 ILE CA C 13 61 0.2 . 1 . . . . 61 ILE CA . 16782 1 745 . 1 1 61 61 ILE CB C 13 40.8 0.2 . 1 . . . . 61 ILE CB . 16782 1 746 . 1 1 61 61 ILE CD1 C 13 14.8 0.2 . 1 . . . . 61 ILE CD1 . 16782 1 747 . 1 1 61 61 ILE CG1 C 13 26.5 0.2 . 1 . . . . 61 ILE CG1 . 16782 1 748 . 1 1 61 61 ILE CG2 C 13 16.8 0.2 . 1 . . . . 61 ILE CG2 . 16782 1 749 . 1 1 61 61 ILE N N 15 126.3 0.2 . 1 . . . . 61 ILE N . 16782 1 750 . 1 1 62 62 ILE H H 1 8.54 0.02 . 1 . . . . 62 ILE H . 16782 1 751 . 1 1 62 62 ILE HA H 1 4.73 0.02 . 1 . . . . 62 ILE HA . 16782 1 752 . 1 1 62 62 ILE HB H 1 1.43 0.02 . 1 . . . . 62 ILE HB . 16782 1 753 . 1 1 62 62 ILE HD11 H 1 0.73 0.02 . 1 . . . . 62 ILE HD1 . 16782 1 754 . 1 1 62 62 ILE HD12 H 1 0.73 0.02 . 1 . . . . 62 ILE HD1 . 16782 1 755 . 1 1 62 62 ILE HD13 H 1 0.73 0.02 . 1 . . . . 62 ILE HD1 . 16782 1 756 . 1 1 62 62 ILE HG12 H 1 1.22 0.02 . 2 . . . . 62 ILE HG12 . 16782 1 757 . 1 1 62 62 ILE HG13 H 1 0.69 0.02 . 2 . . . . 62 ILE HG13 . 16782 1 758 . 1 1 62 62 ILE HG21 H 1 0.42 0.02 . 1 . . . . 62 ILE HG2 . 16782 1 759 . 1 1 62 62 ILE HG22 H 1 0.42 0.02 . 1 . . . . 62 ILE HG2 . 16782 1 760 . 1 1 62 62 ILE HG23 H 1 0.42 0.02 . 1 . . . . 62 ILE HG2 . 16782 1 761 . 1 1 62 62 ILE C C 13 176.7 0.2 . 1 . . . . 62 ILE C . 16782 1 762 . 1 1 62 62 ILE CA C 13 59.8 0.2 . 1 . . . . 62 ILE CA . 16782 1 763 . 1 1 62 62 ILE CB C 13 41.3 0.2 . 1 . . . . 62 ILE CB . 16782 1 764 . 1 1 62 62 ILE CD1 C 13 14.0 0.2 . 1 . . . . 62 ILE CD1 . 16782 1 765 . 1 1 62 62 ILE CG1 C 13 27.7 0.2 . 1 . . . . 62 ILE CG1 . 16782 1 766 . 1 1 62 62 ILE CG2 C 13 16.5 0.2 . 1 . . . . 62 ILE CG2 . 16782 1 767 . 1 1 62 62 ILE N N 15 125.1 0.2 . 1 . . . . 62 ILE N . 16782 1 768 . 1 1 63 63 THR H H 1 8.22 0.02 . 1 . . . . 63 THR H . 16782 1 769 . 1 1 63 63 THR HA H 1 4.86 0.02 . 1 . . . . 63 THR HA . 16782 1 770 . 1 1 63 63 THR HB H 1 3.97 0.02 . 1 . . . . 63 THR HB . 16782 1 771 . 1 1 63 63 THR HG1 H 1 6.12 0.02 . 1 . . . . 63 THR HG1 . 16782 1 772 . 1 1 63 63 THR HG21 H 1 0.86 0.02 . 1 . . . . 63 THR HG2 . 16782 1 773 . 1 1 63 63 THR HG22 H 1 0.86 0.02 . 1 . . . . 63 THR HG2 . 16782 1 774 . 1 1 63 63 THR HG23 H 1 0.86 0.02 . 1 . . . . 63 THR HG2 . 16782 1 775 . 1 1 63 63 THR C C 13 171.5 0.2 . 1 . . . . 63 THR C . 16782 1 776 . 1 1 63 63 THR CA C 13 57.9 0.2 . 1 . . . . 63 THR CA . 16782 1 777 . 1 1 63 63 THR CB C 13 70.2 0.2 . 1 . . . . 63 THR CB . 16782 1 778 . 1 1 63 63 THR CG2 C 13 21.4 0.2 . 1 . . . . 63 THR CG2 . 16782 1 779 . 1 1 63 63 THR N N 15 118.2 0.2 . 1 . . . . 63 THR N . 16782 1 780 . 1 1 64 64 ARG H H 1 8.98 0.02 . 1 . . . . 64 ARG H . 16782 1 781 . 1 1 64 64 ARG HA H 1 4.78 0.02 . 1 . . . . 64 ARG HA . 16782 1 782 . 1 1 64 64 ARG HB2 H 1 2.23 0.02 . 2 . . . . 64 ARG HB2 . 16782 1 783 . 1 1 64 64 ARG HB3 H 1 1.68 0.02 . 2 . . . . 64 ARG HB3 . 16782 1 784 . 1 1 64 64 ARG HD2 H 1 3.14 0.02 . 2 . . . . 64 ARG HD2 . 16782 1 785 . 1 1 64 64 ARG HD3 H 1 3.14 0.02 . 2 . . . . 64 ARG HD3 . 16782 1 786 . 1 1 64 64 ARG HE H 1 7.26 0.02 . 1 . . . . 64 ARG HE . 16782 1 787 . 1 1 64 64 ARG HG2 H 1 1.66 0.02 . 2 . . . . 64 ARG HG2 . 16782 1 788 . 1 1 64 64 ARG HG3 H 1 1.55 0.02 . 2 . . . . 64 ARG HG3 . 16782 1 789 . 1 1 64 64 ARG C C 13 176.3 0.2 . 1 . . . . 64 ARG C . 16782 1 790 . 1 1 64 64 ARG CA C 13 54.5 0.2 . 1 . . . . 64 ARG CA . 16782 1 791 . 1 1 64 64 ARG CB C 13 29.3 0.2 . 1 . . . . 64 ARG CB . 16782 1 792 . 1 1 64 64 ARG CD C 13 42.7 0.2 . 1 . . . . 64 ARG CD . 16782 1 793 . 1 1 64 64 ARG CG C 13 27 0.2 . 1 . . . . 64 ARG CG . 16782 1 794 . 1 1 64 64 ARG N N 15 124.5 0.2 . 1 . . . . 64 ARG N . 16782 1 795 . 1 1 64 64 ARG NE N 15 84.6 0.2 . 1 . . . . 64 ARG NE . 16782 1 796 . 1 1 65 65 GLU H H 1 8.32 0.02 . 1 . . . . 65 GLU H . 16782 1 797 . 1 1 65 65 GLU HA H 1 4.49 0.02 . 1 . . . . 65 GLU HA . 16782 1 798 . 1 1 65 65 GLU HB2 H 1 2.21 0.02 . 2 . . . . 65 GLU HB2 . 16782 1 799 . 1 1 65 65 GLU HB3 H 1 2.12 0.02 . 2 . . . . 65 GLU HB3 . 16782 1 800 . 1 1 65 65 GLU HG2 H 1 2.17 0.02 . 2 . . . . 65 GLU HG2 . 16782 1 801 . 1 1 65 65 GLU HG3 H 1 2.17 0.02 . 2 . . . . 65 GLU HG3 . 16782 1 802 . 1 1 65 65 GLU C C 13 173.9 0.2 . 1 . . . . 65 GLU C . 16782 1 803 . 1 1 65 65 GLU CA C 13 54.8 0.2 . 1 . . . . 65 GLU CA . 16782 1 804 . 1 1 65 65 GLU CB C 13 27.2 0.2 . 1 . . . . 65 GLU CB . 16782 1 805 . 1 1 65 65 GLU CG C 13 35.1 0.2 . 1 . . . . 65 GLU CG . 16782 1 806 . 1 1 65 65 GLU N N 15 124.5 0.2 . 1 . . . . 65 GLU N . 16782 1 807 . 1 1 66 66 VAL H H 1 7.34 0.02 . 1 . . . . 66 VAL H . 16782 1 808 . 1 1 66 66 VAL HA H 1 4.66 0.02 . 1 . . . . 66 VAL HA . 16782 1 809 . 1 1 66 66 VAL HB H 1 1.68 0.02 . 1 . . . . 66 VAL HB . 16782 1 810 . 1 1 66 66 VAL HG11 H 1 0.67 0.02 . 1 . . . . 66 VAL HG1 . 16782 1 811 . 1 1 66 66 VAL HG12 H 1 0.67 0.02 . 1 . . . . 66 VAL HG1 . 16782 1 812 . 1 1 66 66 VAL HG13 H 1 0.67 0.02 . 1 . . . . 66 VAL HG1 . 16782 1 813 . 1 1 66 66 VAL HG21 H 1 0.64 0.02 . 1 . . . . 66 VAL HG2 . 16782 1 814 . 1 1 66 66 VAL HG22 H 1 0.64 0.02 . 1 . . . . 66 VAL HG2 . 16782 1 815 . 1 1 66 66 VAL HG23 H 1 0.64 0.02 . 1 . . . . 66 VAL HG2 . 16782 1 816 . 1 1 66 66 VAL C C 13 174.3 0.2 . 1 . . . . 66 VAL C . 16782 1 817 . 1 1 66 66 VAL CA C 13 60.8 0.2 . 1 . . . . 66 VAL CA . 16782 1 818 . 1 1 66 66 VAL CB C 13 35.3 0.2 . 1 . . . . 66 VAL CB . 16782 1 819 . 1 1 66 66 VAL CG1 C 13 21.9 0.2 . 1 . . . . 66 VAL CG1 . 16782 1 820 . 1 1 66 66 VAL CG2 C 13 21.4 0.2 . 1 . . . . 66 VAL CG2 . 16782 1 821 . 1 1 66 66 VAL N N 15 122.1 0.2 . 1 . . . . 66 VAL N . 16782 1 822 . 1 1 67 67 LYS H H 1 9.01 0.02 . 1 . . . . 67 LYS H . 16782 1 823 . 1 1 67 67 LYS HA H 1 4.78 0.02 . 1 . . . . 67 LYS HA . 16782 1 824 . 1 1 67 67 LYS HB2 H 1 1.87 0.02 . 2 . . . . 67 LYS HB2 . 16782 1 825 . 1 1 67 67 LYS HB3 H 1 1.76 0.02 . 2 . . . . 67 LYS HB3 . 16782 1 826 . 1 1 67 67 LYS HD2 H 1 1.7 0.02 . 2 . . . . 67 LYS HD2 . 16782 1 827 . 1 1 67 67 LYS HD3 H 1 1.7 0.02 . 2 . . . . 67 LYS HD3 . 16782 1 828 . 1 1 67 67 LYS HE2 H 1 2.96 0.02 . 2 . . . . 67 LYS HE2 . 16782 1 829 . 1 1 67 67 LYS HE3 H 1 2.96 0.02 . 2 . . . . 67 LYS HE3 . 16782 1 830 . 1 1 67 67 LYS HG2 H 1 1.41 0.02 . 2 . . . . 67 LYS HG2 . 16782 1 831 . 1 1 67 67 LYS HG3 H 1 1.41 0.02 . 2 . . . . 67 LYS HG3 . 16782 1 832 . 1 1 67 67 LYS C C 13 175.2 0.2 . 1 . . . . 67 LYS C . 16782 1 833 . 1 1 67 67 LYS CA C 13 54.7 0.2 . 1 . . . . 67 LYS CA . 16782 1 834 . 1 1 67 67 LYS CB C 13 36.3 0.2 . 1 . . . . 67 LYS CB . 16782 1 835 . 1 1 67 67 LYS CD C 13 29 0.2 . 1 . . . . 67 LYS CD . 16782 1 836 . 1 1 67 67 LYS CE C 13 42 0.2 . 1 . . . . 67 LYS CE . 16782 1 837 . 1 1 67 67 LYS CG C 13 24.2 0.2 . 1 . . . . 67 LYS CG . 16782 1 838 . 1 1 67 67 LYS N N 15 125.5 0.2 . 1 . . . . 67 LYS N . 16782 1 839 . 1 1 68 68 GLY H H 1 9.04 0.02 . 1 . . . . 68 GLY H . 16782 1 840 . 1 1 68 68 GLY HA2 H 1 4.53 0.02 . 2 . . . . 68 GLY HA2 . 16782 1 841 . 1 1 68 68 GLY HA3 H 1 3.27 0.02 . 2 . . . . 68 GLY HA3 . 16782 1 842 . 1 1 68 68 GLY C C 13 172.2 0.2 . 1 . . . . 68 GLY C . 16782 1 843 . 1 1 68 68 GLY CA C 13 44.4 0.2 . 1 . . . . 68 GLY CA . 16782 1 844 . 1 1 68 68 GLY N N 15 110.5 0.2 . 1 . . . . 68 GLY N . 16782 1 845 . 1 1 69 69 LYS H H 1 8.24 0.02 . 1 . . . . 69 LYS H . 16782 1 846 . 1 1 69 69 LYS HA H 1 4.7 0.02 . 1 . . . . 69 LYS HA . 16782 1 847 . 1 1 69 69 LYS HB2 H 1 1.75 0.02 . 2 . . . . 69 LYS HB2 . 16782 1 848 . 1 1 69 69 LYS HB3 H 1 1.56 0.02 . 2 . . . . 69 LYS HB3 . 16782 1 849 . 1 1 69 69 LYS HD2 H 1 1.68 0.02 . 2 . . . . 69 LYS HD2 . 16782 1 850 . 1 1 69 69 LYS HD3 H 1 1.68 0.02 . 2 . . . . 69 LYS HD3 . 16782 1 851 . 1 1 69 69 LYS HE2 H 1 2.96 0.02 . 2 . . . . 69 LYS HE2 . 16782 1 852 . 1 1 69 69 LYS HE3 H 1 2.88 0.02 . 2 . . . . 69 LYS HE3 . 16782 1 853 . 1 1 69 69 LYS HG2 H 1 1.4 0.02 . 2 . . . . 69 LYS HG2 . 16782 1 854 . 1 1 69 69 LYS HG3 H 1 1.25 0.02 . 2 . . . . 69 LYS HG3 . 16782 1 855 . 1 1 69 69 LYS C C 13 175 0.2 . 1 . . . . 69 LYS C . 16782 1 856 . 1 1 69 69 LYS CA C 13 54.2 0.2 . 1 . . . . 69 LYS CA . 16782 1 857 . 1 1 69 69 LYS CB C 13 33.8 0.2 . 1 . . . . 69 LYS CB . 16782 1 858 . 1 1 69 69 LYS CD C 13 28.3 0.2 . 1 . . . . 69 LYS CD . 16782 1 859 . 1 1 69 69 LYS CE C 13 42 0.2 . 1 . . . . 69 LYS CE . 16782 1 860 . 1 1 69 69 LYS CG C 13 24.1 0.2 . 1 . . . . 69 LYS CG . 16782 1 861 . 1 1 69 69 LYS N N 15 122.2 0.2 . 1 . . . . 69 LYS N . 16782 1 862 . 1 1 70 70 PHE H H 1 9.01 0.02 . 1 . . . . 70 PHE H . 16782 1 863 . 1 1 70 70 PHE HA H 1 5.04 0.02 . 1 . . . . 70 PHE HA . 16782 1 864 . 1 1 70 70 PHE HB2 H 1 2.93 0.02 . 2 . . . . 70 PHE HB2 . 16782 1 865 . 1 1 70 70 PHE HB3 H 1 2.52 0.02 . 2 . . . . 70 PHE HB3 . 16782 1 866 . 1 1 70 70 PHE HD1 H 1 6.88 0.02 . 3 . . . . 70 PHE HD1 . 16782 1 867 . 1 1 70 70 PHE HD2 H 1 6.88 0.02 . 3 . . . . 70 PHE HD2 . 16782 1 868 . 1 1 70 70 PHE HE1 H 1 7.26 0.02 . 3 . . . . 70 PHE HE1 . 16782 1 869 . 1 1 70 70 PHE HE2 H 1 7.26 0.02 . 3 . . . . 70 PHE HE2 . 16782 1 870 . 1 1 70 70 PHE C C 13 175.9 0.2 . 1 . . . . 70 PHE C . 16782 1 871 . 1 1 70 70 PHE CA C 13 56.9 0.2 . 1 . . . . 70 PHE CA . 16782 1 872 . 1 1 70 70 PHE CB C 13 42 0.2 . 1 . . . . 70 PHE CB . 16782 1 873 . 1 1 70 70 PHE CD1 C 13 131.5 0.2 . 3 . . . . 70 PHE CD1 . 16782 1 874 . 1 1 70 70 PHE CD2 C 13 131.5 0.2 . 3 . . . . 70 PHE CD2 . 16782 1 875 . 1 1 70 70 PHE CE1 C 13 131.3 0.2 . 3 . . . . 70 PHE CE1 . 16782 1 876 . 1 1 70 70 PHE CE2 C 13 131.3 0.2 . 3 . . . . 70 PHE CE2 . 16782 1 877 . 1 1 70 70 PHE N N 15 124.3 0.2 . 1 . . . . 70 PHE N . 16782 1 878 . 1 1 71 71 ILE H H 1 8.72 0.02 . 1 . . . . 71 ILE H . 16782 1 879 . 1 1 71 71 ILE HA H 1 4.28 0.02 . 1 . . . . 71 ILE HA . 16782 1 880 . 1 1 71 71 ILE HB H 1 1.74 0.02 . 1 . . . . 71 ILE HB . 16782 1 881 . 1 1 71 71 ILE HD11 H 1 0.83 0.02 . 1 . . . . 71 ILE HD1 . 16782 1 882 . 1 1 71 71 ILE HD12 H 1 0.83 0.02 . 1 . . . . 71 ILE HD1 . 16782 1 883 . 1 1 71 71 ILE HD13 H 1 0.83 0.02 . 1 . . . . 71 ILE HD1 . 16782 1 884 . 1 1 71 71 ILE HG12 H 1 1.44 0.02 . 2 . . . . 71 ILE HG12 . 16782 1 885 . 1 1 71 71 ILE HG13 H 1 1.10 0.02 . 2 . . . . 71 ILE HG13 . 16782 1 886 . 1 1 71 71 ILE HG21 H 1 0.85 0.02 . 1 . . . . 71 ILE HG2 . 16782 1 887 . 1 1 71 71 ILE HG22 H 1 0.85 0.02 . 1 . . . . 71 ILE HG2 . 16782 1 888 . 1 1 71 71 ILE HG23 H 1 0.85 0.02 . 1 . . . . 71 ILE HG2 . 16782 1 889 . 1 1 71 71 ILE C C 13 176.4 0.2 . 1 . . . . 71 ILE C . 16782 1 890 . 1 1 71 71 ILE CA C 13 60.4 0.2 . 1 . . . . 71 ILE CA . 16782 1 891 . 1 1 71 71 ILE CB C 13 39.9 0.2 . 1 . . . . 71 ILE CB . 16782 1 892 . 1 1 71 71 ILE CD1 C 13 12.5 0.2 . 1 . . . . 71 ILE CD1 . 16782 1 893 . 1 1 71 71 ILE CG1 C 13 27.3 0.2 . 1 . . . . 71 ILE CG1 . 16782 1 894 . 1 1 71 71 ILE CG2 C 13 16.9 0.2 . 1 . . . . 71 ILE CG2 . 16782 1 895 . 1 1 71 71 ILE N N 15 122.1 0.2 . 1 . . . . 71 ILE N . 16782 1 896 . 1 1 72 72 ASN H H 1 9.61 0.02 . 1 . . . . 72 ASN H . 16782 1 897 . 1 1 72 72 ASN HA H 1 4.37 0.02 . 1 . . . . 72 ASN HA . 16782 1 898 . 1 1 72 72 ASN HB2 H 1 3.07 0.02 . 2 . . . . 72 ASN HB2 . 16782 1 899 . 1 1 72 72 ASN HB3 H 1 2.78 0.02 . 2 . . . . 72 ASN HB3 . 16782 1 900 . 1 1 72 72 ASN HD21 H 1 7.66 0.02 . 1 . . . . 72 ASN HD21 . 16782 1 901 . 1 1 72 72 ASN HD22 H 1 6.94 0.02 . 1 . . . . 72 ASN HD22 . 16782 1 902 . 1 1 72 72 ASN C C 13 175.5 0.2 . 1 . . . . 72 ASN C . 16782 1 903 . 1 1 72 72 ASN CA C 13 54.4 0.2 . 1 . . . . 72 ASN CA . 16782 1 904 . 1 1 72 72 ASN CB C 13 37.5 0.2 . 1 . . . . 72 ASN CB . 16782 1 905 . 1 1 72 72 ASN CG C 13 177.8 0.2 . 1 . . . . 72 ASN CG . 16782 1 906 . 1 1 72 72 ASN N N 15 127.6 0.2 . 1 . . . . 72 ASN N . 16782 1 907 . 1 1 72 72 ASN ND2 N 15 113.1 0.2 . 1 . . . . 72 ASN ND2 . 16782 1 908 . 1 1 73 73 GLY H H 1 8.79 0.02 . 1 . . . . 73 GLY H . 16782 1 909 . 1 1 73 73 GLY HA2 H 1 4.18 0.02 . 2 . . . . 73 GLY HA2 . 16782 1 910 . 1 1 73 73 GLY HA3 H 1 3.62 0.02 . 2 . . . . 73 GLY HA3 . 16782 1 911 . 1 1 73 73 GLY C C 13 173.6 0.2 . 1 . . . . 73 GLY C . 16782 1 912 . 1 1 73 73 GLY CA C 13 45.5 0.2 . 1 . . . . 73 GLY CA . 16782 1 913 . 1 1 73 73 GLY N N 15 103.2 0.2 . 1 . . . . 73 GLY N . 16782 1 914 . 1 1 74 74 ARG H H 1 7.97 0.02 . 1 . . . . 74 ARG H . 16782 1 915 . 1 1 74 74 ARG HA H 1 5.02 0.02 . 1 . . . . 74 ARG HA . 16782 1 916 . 1 1 74 74 ARG HB2 H 1 1.86 0.02 . 2 . . . . 74 ARG HB2 . 16782 1 917 . 1 1 74 74 ARG HB3 H 1 1.75 0.02 . 2 . . . . 74 ARG HB3 . 16782 1 918 . 1 1 74 74 ARG HD2 H 1 3.19 0.02 . 2 . . . . 74 ARG HD2 . 16782 1 919 . 1 1 74 74 ARG HD3 H 1 3.19 0.02 . 2 . . . . 74 ARG HD3 . 16782 1 920 . 1 1 74 74 ARG HE H 1 7.19 0.02 . 1 . . . . 74 ARG HE . 16782 1 921 . 1 1 74 74 ARG HG2 H 1 1.61 0.02 . 2 . . . . 74 ARG HG2 . 16782 1 922 . 1 1 74 74 ARG HG3 H 1 1.53 0.02 . 2 . . . . 74 ARG HG3 . 16782 1 923 . 1 1 74 74 ARG CA C 13 52.7 0.2 . 1 . . . . 74 ARG CA . 16782 1 924 . 1 1 74 74 ARG CB C 13 32 0.2 . 1 . . . . 74 ARG CB . 16782 1 925 . 1 1 74 74 ARG CD C 13 43.2 0.2 . 1 . . . . 74 ARG CD . 16782 1 926 . 1 1 74 74 ARG CG C 13 26.7 0.2 . 1 . . . . 74 ARG CG . 16782 1 927 . 1 1 74 74 ARG N N 15 121.2 0.2 . 1 . . . . 74 ARG N . 16782 1 928 . 1 1 74 74 ARG NE N 15 84.2 0.2 . 1 . . . . 74 ARG NE . 16782 1 929 . 1 1 75 75 PRO HA H 1 4.09 0.02 . 1 . . . . 75 PRO HA . 16782 1 930 . 1 1 75 75 PRO HB2 H 1 1.67 0.02 . 2 . . . . 75 PRO HB2 . 16782 1 931 . 1 1 75 75 PRO HB3 H 1 1.44 0.02 . 2 . . . . 75 PRO HB3 . 16782 1 932 . 1 1 75 75 PRO HD2 H 1 3.85 0.02 . 2 . . . . 75 PRO HD2 . 16782 1 933 . 1 1 75 75 PRO HD3 H 1 3.73 0.02 . 2 . . . . 75 PRO HD3 . 16782 1 934 . 1 1 75 75 PRO HG2 H 1 2.15 0.02 . 2 . . . . 75 PRO HG2 . 16782 1 935 . 1 1 75 75 PRO HG3 H 1 2.01 0.02 . 2 . . . . 75 PRO HG3 . 16782 1 936 . 1 1 75 75 PRO C C 13 176.3 0.2 . 1 . . . . 75 PRO C . 16782 1 937 . 1 1 75 75 PRO CA C 13 62.5 0.2 . 1 . . . . 75 PRO CA . 16782 1 938 . 1 1 75 75 PRO CB C 13 30.4 0.2 . 1 . . . . 75 PRO CB . 16782 1 939 . 1 1 75 75 PRO CD C 13 50.4 0.2 . 1 . . . . 75 PRO CD . 16782 1 940 . 1 1 75 75 PRO CG C 13 27.3 0.2 . 1 . . . . 75 PRO CG . 16782 1 941 . 1 1 76 76 THR H H 1 8.58 0.02 . 1 . . . . 76 THR H . 16782 1 942 . 1 1 76 76 THR HA H 1 4.41 0.02 . 1 . . . . 76 THR HA . 16782 1 943 . 1 1 76 76 THR HB H 1 4.03 0.02 . 1 . . . . 76 THR HB . 16782 1 944 . 1 1 76 76 THR HG21 H 1 1.07 0.02 . 1 . . . . 76 THR HG2 . 16782 1 945 . 1 1 76 76 THR HG22 H 1 1.07 0.02 . 1 . . . . 76 THR HG2 . 16782 1 946 . 1 1 76 76 THR HG23 H 1 1.07 0.02 . 1 . . . . 76 THR HG2 . 16782 1 947 . 1 1 76 76 THR C C 13 172.5 0.2 . 1 . . . . 76 THR C . 16782 1 948 . 1 1 76 76 THR CA C 13 61.9 0.2 . 1 . . . . 76 THR CA . 16782 1 949 . 1 1 76 76 THR CB C 13 70.6 0.2 . 1 . . . . 76 THR CB . 16782 1 950 . 1 1 76 76 THR CG2 C 13 21.6 0.2 . 1 . . . . 76 THR CG2 . 16782 1 951 . 1 1 76 76 THR N N 15 116.4 0.2 . 1 . . . . 76 THR N . 16782 1 952 . 1 1 77 77 ALA H H 1 7.59 0.02 . 1 . . . . 77 ALA H . 16782 1 953 . 1 1 77 77 ALA HA H 1 5.01 0.02 . 1 . . . . 77 ALA HA . 16782 1 954 . 1 1 77 77 ALA HB1 H 1 1.25 0.02 . 1 . . . . 77 ALA HB . 16782 1 955 . 1 1 77 77 ALA HB2 H 1 1.25 0.02 . 1 . . . . 77 ALA HB . 16782 1 956 . 1 1 77 77 ALA HB3 H 1 1.25 0.02 . 1 . . . . 77 ALA HB . 16782 1 957 . 1 1 77 77 ALA C C 13 175.5 0.2 . 1 . . . . 77 ALA C . 16782 1 958 . 1 1 77 77 ALA CA C 13 51 0.2 . 1 . . . . 77 ALA CA . 16782 1 959 . 1 1 77 77 ALA CB C 13 23.6 0.2 . 1 . . . . 77 ALA CB . 16782 1 960 . 1 1 77 77 ALA N N 15 121.5 0.2 . 1 . . . . 77 ALA N . 16782 1 961 . 1 1 78 78 ILE H H 1 8.34 0.02 . 1 . . . . 78 ILE H . 16782 1 962 . 1 1 78 78 ILE HA H 1 4.65 0.02 . 1 . . . . 78 ILE HA . 16782 1 963 . 1 1 78 78 ILE HB H 1 1.15 0.02 . 1 . . . . 78 ILE HB . 16782 1 964 . 1 1 78 78 ILE HD11 H 1 -0.10 0.02 . 1 . . . . 78 ILE HD1 . 16782 1 965 . 1 1 78 78 ILE HD12 H 1 -0.10 0.02 . 1 . . . . 78 ILE HD1 . 16782 1 966 . 1 1 78 78 ILE HD13 H 1 -0.10 0.02 . 1 . . . . 78 ILE HD1 . 16782 1 967 . 1 1 78 78 ILE HG12 H 1 0.93 0.02 . 2 . . . . 78 ILE HG12 . 16782 1 968 . 1 1 78 78 ILE HG13 H 1 0.67 0.02 . 2 . . . . 78 ILE HG13 . 16782 1 969 . 1 1 78 78 ILE HG21 H 1 0.53 0.02 . 1 . . . . 78 ILE HG2 . 16782 1 970 . 1 1 78 78 ILE HG22 H 1 0.53 0.02 . 1 . . . . 78 ILE HG2 . 16782 1 971 . 1 1 78 78 ILE HG23 H 1 0.53 0.02 . 1 . . . . 78 ILE HG2 . 16782 1 972 . 1 1 78 78 ILE C C 13 174 0.2 . 1 . . . . 78 ILE C . 16782 1 973 . 1 1 78 78 ILE CA C 13 59.4 0.2 . 1 . . . . 78 ILE CA . 16782 1 974 . 1 1 78 78 ILE CB C 13 42.4 0.2 . 1 . . . . 78 ILE CB . 16782 1 975 . 1 1 78 78 ILE CD1 C 13 12.2 0.2 . 1 . . . . 78 ILE CD1 . 16782 1 976 . 1 1 78 78 ILE CG1 C 13 27.7 0.2 . 1 . . . . 78 ILE CG1 . 16782 1 977 . 1 1 78 78 ILE CG2 C 13 17.9 0.2 . 1 . . . . 78 ILE CG2 . 16782 1 978 . 1 1 78 78 ILE N N 15 117.5 0.2 . 1 . . . . 78 ILE N . 16782 1 979 . 1 1 79 79 GLU H H 1 9 0.02 . 1 . . . . 79 GLU H . 16782 1 980 . 1 1 79 79 GLU HA H 1 5.61 0.02 . 1 . . . . 79 GLU HA . 16782 1 981 . 1 1 79 79 GLU HB2 H 1 2.03 0.02 . 2 . . . . 79 GLU HB2 . 16782 1 982 . 1 1 79 79 GLU HB3 H 1 1.93 0.02 . 2 . . . . 79 GLU HB3 . 16782 1 983 . 1 1 79 79 GLU HG2 H 1 2.16 0.02 . 2 . . . . 79 GLU HG2 . 16782 1 984 . 1 1 79 79 GLU HG3 H 1 2.16 0.02 . 2 . . . . 79 GLU HG3 . 16782 1 985 . 1 1 79 79 GLU C C 13 174.8 0.2 . 1 . . . . 79 GLU C . 16782 1 986 . 1 1 79 79 GLU CA C 13 54.2 0.2 . 1 . . . . 79 GLU CA . 16782 1 987 . 1 1 79 79 GLU CB C 13 33.6 0.2 . 1 . . . . 79 GLU CB . 16782 1 988 . 1 1 79 79 GLU CG C 13 37.1 0.2 . 1 . . . . 79 GLU CG . 16782 1 989 . 1 1 79 79 GLU N N 15 126.8 0.2 . 1 . . . . 79 GLU N . 16782 1 990 . 1 1 80 80 ALA H H 1 9.42 0.02 . 1 . . . . 80 ALA H . 16782 1 991 . 1 1 80 80 ALA HA H 1 5.70 0.02 . 1 . . . . 80 ALA HA . 16782 1 992 . 1 1 80 80 ALA HB1 H 1 1.39 0.02 . 1 . . . . 80 ALA HB . 16782 1 993 . 1 1 80 80 ALA HB2 H 1 1.39 0.02 . 1 . . . . 80 ALA HB . 16782 1 994 . 1 1 80 80 ALA HB3 H 1 1.39 0.02 . 1 . . . . 80 ALA HB . 16782 1 995 . 1 1 80 80 ALA C C 13 176.1 0.2 . 1 . . . . 80 ALA C . 16782 1 996 . 1 1 80 80 ALA CA C 13 50.4 0.2 . 1 . . . . 80 ALA CA . 16782 1 997 . 1 1 80 80 ALA CB C 13 25 0.2 . 1 . . . . 80 ALA CB . 16782 1 998 . 1 1 80 80 ALA N N 15 128.5 0.2 . 1 . . . . 80 ALA N . 16782 1 999 . 1 1 81 81 THR H H 1 8.61 0.02 . 1 . . . . 81 THR H . 16782 1 1000 . 1 1 81 81 THR HA H 1 5.16 0.02 . 1 . . . . 81 THR HA . 16782 1 1001 . 1 1 81 81 THR HB H 1 3.85 0.02 . 1 . . . . 81 THR HB . 16782 1 1002 . 1 1 81 81 THR HG1 H 1 6.12 0.02 . 1 . . . . 81 THR HG1 . 16782 1 1003 . 1 1 81 81 THR HG21 H 1 1.05 0.02 . 1 . . . . 81 THR HG2 . 16782 1 1004 . 1 1 81 81 THR HG22 H 1 1.05 0.02 . 1 . . . . 81 THR HG2 . 16782 1 1005 . 1 1 81 81 THR HG23 H 1 1.05 0.02 . 1 . . . . 81 THR HG2 . 16782 1 1006 . 1 1 81 81 THR C C 13 172.8 0.2 . 1 . . . . 81 THR C . 16782 1 1007 . 1 1 81 81 THR CA C 13 62.1 0.2 . 1 . . . . 81 THR CA . 16782 1 1008 . 1 1 81 81 THR CB C 13 71.1 0.2 . 1 . . . . 81 THR CB . 16782 1 1009 . 1 1 81 81 THR CG2 C 13 22.2 0.2 . 1 . . . . 81 THR CG2 . 16782 1 1010 . 1 1 81 81 THR N N 15 118 0.2 . 1 . . . . 81 THR N . 16782 1 1011 . 1 1 82 82 VAL H H 1 9.43 0.02 . 1 . . . . 82 VAL H . 16782 1 1012 . 1 1 82 82 VAL HA H 1 4.03 0.02 . 1 . . . . 82 VAL HA . 16782 1 1013 . 1 1 82 82 VAL HB H 1 1.68 0.02 . 1 . . . . 82 VAL HB . 16782 1 1014 . 1 1 82 82 VAL HG11 H 1 0.5 0.02 . 1 . . . . 82 VAL HG1 . 16782 1 1015 . 1 1 82 82 VAL HG12 H 1 0.5 0.02 . 1 . . . . 82 VAL HG1 . 16782 1 1016 . 1 1 82 82 VAL HG13 H 1 0.5 0.02 . 1 . . . . 82 VAL HG1 . 16782 1 1017 . 1 1 82 82 VAL HG21 H 1 0.54 0.02 . 1 . . . . 82 VAL HG2 . 16782 1 1018 . 1 1 82 82 VAL HG22 H 1 0.54 0.02 . 1 . . . . 82 VAL HG2 . 16782 1 1019 . 1 1 82 82 VAL HG23 H 1 0.54 0.02 . 1 . . . . 82 VAL HG2 . 16782 1 1020 . 1 1 82 82 VAL C C 13 173.8 0.2 . 1 . . . . 82 VAL C . 16782 1 1021 . 1 1 82 82 VAL CA C 13 61.2 0.2 . 1 . . . . 82 VAL CA . 16782 1 1022 . 1 1 82 82 VAL CB C 13 33.3 0.2 . 1 . . . . 82 VAL CB . 16782 1 1023 . 1 1 82 82 VAL CG1 C 13 20.9 0.2 . 1 . . . . 82 VAL CG1 . 16782 1 1024 . 1 1 82 82 VAL CG2 C 13 21.6 0.2 . 1 . . . . 82 VAL CG2 . 16782 1 1025 . 1 1 82 82 VAL N N 15 129.3 0.2 . 1 . . . . 82 VAL N . 16782 1 1026 . 1 1 83 83 ILE H H 1 8.93 0.02 . 1 . . . . 83 ILE H . 16782 1 1027 . 1 1 83 83 ILE HA H 1 4.04 0.02 . 1 . . . . 83 ILE HA . 16782 1 1028 . 1 1 83 83 ILE HB H 1 1.84 0.02 . 1 . . . . 83 ILE HB . 16782 1 1029 . 1 1 83 83 ILE HD11 H 1 0.76 0.02 . 1 . . . . 83 ILE HD1 . 16782 1 1030 . 1 1 83 83 ILE HD12 H 1 0.76 0.02 . 1 . . . . 83 ILE HD1 . 16782 1 1031 . 1 1 83 83 ILE HD13 H 1 0.76 0.02 . 1 . . . . 83 ILE HD1 . 16782 1 1032 . 1 1 83 83 ILE HG12 H 1 1.17 0.02 . 2 . . . . 83 ILE HG12 . 16782 1 1033 . 1 1 83 83 ILE HG13 H 1 1.44 0.02 . 2 . . . . 83 ILE HG13 . 16782 1 1034 . 1 1 83 83 ILE HG21 H 1 0.83 0.02 . 1 . . . . 83 ILE HG2 . 16782 1 1035 . 1 1 83 83 ILE HG22 H 1 0.83 0.02 . 1 . . . . 83 ILE HG2 . 16782 1 1036 . 1 1 83 83 ILE HG23 H 1 0.83 0.02 . 1 . . . . 83 ILE HG2 . 16782 1 1037 . 1 1 83 83 ILE C C 13 174.8 0.2 . 1 . . . . 83 ILE C . 16782 1 1038 . 1 1 83 83 ILE CA C 13 61 0.2 . 1 . . . . 83 ILE CA . 16782 1 1039 . 1 1 83 83 ILE CB C 13 37.3 0.2 . 1 . . . . 83 ILE CB . 16782 1 1040 . 1 1 83 83 ILE CD1 C 13 11.8 0.2 . 1 . . . . 83 ILE CD1 . 16782 1 1041 . 1 1 83 83 ILE CG1 C 13 27.7 0.2 . 1 . . . . 83 ILE CG1 . 16782 1 1042 . 1 1 83 83 ILE CG2 C 13 17.8 0.2 . 1 . . . . 83 ILE CG2 . 16782 1 1043 . 1 1 83 83 ILE N N 15 129.5 0.2 . 1 . . . . 83 ILE N . 16782 1 1044 . 1 1 84 84 LEU H H 1 8.08 0.02 . 1 . . . . 84 LEU H . 16782 1 1045 . 1 1 84 84 LEU HA H 1 4.52 0.02 . 1 . . . . 84 LEU HA . 16782 1 1046 . 1 1 84 84 LEU HB2 H 1 1.19 0.02 . 2 . . . . 84 LEU HB2 . 16782 1 1047 . 1 1 84 84 LEU HB3 H 1 0.54 0.02 . 2 . . . . 84 LEU HB3 . 16782 1 1048 . 1 1 84 84 LEU HD11 H 1 -0.2 0.02 . 1 . . . . 84 LEU HD1 . 16782 1 1049 . 1 1 84 84 LEU HD12 H 1 -0.2 0.02 . 1 . . . . 84 LEU HD1 . 16782 1 1050 . 1 1 84 84 LEU HD13 H 1 -0.2 0.02 . 1 . . . . 84 LEU HD1 . 16782 1 1051 . 1 1 84 84 LEU HD21 H 1 0.24 0.02 . 1 . . . . 84 LEU HD2 . 16782 1 1052 . 1 1 84 84 LEU HD22 H 1 0.24 0.02 . 1 . . . . 84 LEU HD2 . 16782 1 1053 . 1 1 84 84 LEU HD23 H 1 0.24 0.02 . 1 . . . . 84 LEU HD2 . 16782 1 1054 . 1 1 84 84 LEU HG H 1 0.97 0.02 . 1 . . . . 84 LEU HG . 16782 1 1055 . 1 1 84 84 LEU C C 13 175.4 0.2 . 1 . . . . 84 LEU C . 16782 1 1056 . 1 1 84 84 LEU CA C 13 52.8 0.2 . 1 . . . . 84 LEU CA . 16782 1 1057 . 1 1 84 84 LEU CB C 13 41.3 0.2 . 1 . . . . 84 LEU CB . 16782 1 1058 . 1 1 84 84 LEU CD1 C 13 24.2 0.2 . 1 . . . . 84 LEU CD1 . 16782 1 1059 . 1 1 84 84 LEU CD2 C 13 24.3 0.2 . 1 . . . . 84 LEU CD2 . 16782 1 1060 . 1 1 84 84 LEU CG C 13 26.1 0.2 . 1 . . . . 84 LEU CG . 16782 1 1061 . 1 1 84 84 LEU N N 15 129.2 0.2 . 1 . . . . 84 LEU N . 16782 1 1062 . 1 1 85 85 ASN H H 1 8.91 0.02 . 1 . . . . 85 ASN H . 16782 1 1063 . 1 1 85 85 ASN HA H 1 4.89 0.02 . 1 . . . . 85 ASN HA . 16782 1 1064 . 1 1 85 85 ASN HB2 H 1 2.89 0.02 . 2 . . . . 85 ASN HB2 . 16782 1 1065 . 1 1 85 85 ASN HB3 H 1 2.79 0.02 . 2 . . . . 85 ASN HB3 . 16782 1 1066 . 1 1 85 85 ASN HD21 H 1 8.01 0.02 . 1 . . . . 85 ASN HD21 . 16782 1 1067 . 1 1 85 85 ASN HD22 H 1 6.8 0.02 . 1 . . . . 85 ASN HD22 . 16782 1 1068 . 1 1 85 85 ASN C C 13 174 0.2 . 1 . . . . 85 ASN C . 16782 1 1069 . 1 1 85 85 ASN CA C 13 54.7 0.2 . 1 . . . . 85 ASN CA . 16782 1 1070 . 1 1 85 85 ASN CB C 13 40.6 0.2 . 1 . . . . 85 ASN CB . 16782 1 1071 . 1 1 85 85 ASN CG C 13 176.6 0.2 . 1 . . . . 85 ASN CG . 16782 1 1072 . 1 1 85 85 ASN N N 15 120.6 0.2 . 1 . . . . 85 ASN N . 16782 1 1073 . 1 1 85 85 ASN ND2 N 15 114.9 0.2 . 1 . . . . 85 ASN ND2 . 16782 1 1074 . 1 1 86 86 SER H H 1 7.59 0.02 . 1 . . . . 86 SER H . 16782 1 1075 . 1 1 86 86 SER HA H 1 4.85 0.02 . 1 . . . . 86 SER HA . 16782 1 1076 . 1 1 86 86 SER HB2 H 1 4.08 0.02 . 2 . . . . 86 SER HB2 . 16782 1 1077 . 1 1 86 86 SER HB3 H 1 3.98 0.02 . 2 . . . . 86 SER HB3 . 16782 1 1078 . 1 1 86 86 SER C C 13 174 0.2 . 1 . . . . 86 SER C . 16782 1 1079 . 1 1 86 86 SER CA C 13 57.1 0.2 . 1 . . . . 86 SER CA . 16782 1 1080 . 1 1 86 86 SER CB C 13 65.9 0.2 . 1 . . . . 86 SER CB . 16782 1 1081 . 1 1 86 86 SER N N 15 111.7 0.2 . 1 . . . . 86 SER N . 16782 1 1082 . 1 1 87 87 GLN H H 1 9.49 0.02 . 1 . . . . 87 GLN H . 16782 1 1083 . 1 1 87 87 GLN HA H 1 4.34 0.02 . 1 . . . . 87 GLN HA . 16782 1 1084 . 1 1 87 87 GLN HB2 H 1 2.27 0.02 . 2 . . . . 87 GLN HB2 . 16782 1 1085 . 1 1 87 87 GLN HB3 H 1 2.19 0.02 . 2 . . . . 87 GLN HB3 . 16782 1 1086 . 1 1 87 87 GLN HE21 H 1 8.02 0.02 . 1 . . . . 87 GLN HE21 . 16782 1 1087 . 1 1 87 87 GLN HE22 H 1 6.75 0.02 . 1 . . . . 87 GLN HE22 . 16782 1 1088 . 1 1 87 87 GLN HG2 H 1 2.44 0.02 . 2 . . . . 87 GLN HG2 . 16782 1 1089 . 1 1 87 87 GLN HG3 H 1 2.44 0.02 . 2 . . . . 87 GLN HG3 . 16782 1 1090 . 1 1 87 87 GLN CA C 13 60.1 0.2 . 1 . . . . 87 GLN CA . 16782 1 1091 . 1 1 87 87 GLN CB C 13 25.9 0.2 . 1 . . . . 87 GLN CB . 16782 1 1092 . 1 1 87 87 GLN CG C 13 33.5 0.2 . 1 . . . . 87 GLN CG . 16782 1 1093 . 1 1 87 87 GLN N N 15 122.3 0.2 . 1 . . . . 87 GLN N . 16782 1 1094 . 1 1 87 87 GLN NE2 N 15 115.3 0.2 . 1 . . . . 87 GLN NE2 . 16782 1 1095 . 1 1 88 88 PRO HA H 1 4.46 0.02 . 1 . . . . 88 PRO HA . 16782 1 1096 . 1 1 88 88 PRO HB2 H 1 2.4 0.02 . 2 . . . . 88 PRO HB2 . 16782 1 1097 . 1 1 88 88 PRO HB3 H 1 1.82 0.02 . 2 . . . . 88 PRO HB3 . 16782 1 1098 . 1 1 88 88 PRO HD2 H 1 3.86 0.02 . 2 . . . . 88 PRO HD2 . 16782 1 1099 . 1 1 88 88 PRO HD3 H 1 3.85 0.02 . 2 . . . . 88 PRO HD3 . 16782 1 1100 . 1 1 88 88 PRO HG2 H 1 2.16 0.02 . 2 . . . . 88 PRO HG2 . 16782 1 1101 . 1 1 88 88 PRO HG3 H 1 2.00 0.02 . 2 . . . . 88 PRO HG3 . 16782 1 1102 . 1 1 88 88 PRO C C 13 180.2 0.2 . 1 . . . . 88 PRO C . 16782 1 1103 . 1 1 88 88 PRO CA C 13 66.4 0.2 . 1 . . . . 88 PRO CA . 16782 1 1104 . 1 1 88 88 PRO CB C 13 31.2 0.2 . 1 . . . . 88 PRO CB . 16782 1 1105 . 1 1 88 88 PRO CD C 13 49.8 0.2 . 1 . . . . 88 PRO CD . 16782 1 1106 . 1 1 88 88 PRO CG C 13 28.6 0.2 . 1 . . . . 88 PRO CG . 16782 1 1107 . 1 1 89 89 GLU H H 1 7.35 0.02 . 1 . . . . 89 GLU H . 16782 1 1108 . 1 1 89 89 GLU HA H 1 4.1 0.02 . 1 . . . . 89 GLU HA . 16782 1 1109 . 1 1 89 89 GLU HB2 H 1 2.14 0.02 . 2 . . . . 89 GLU HB2 . 16782 1 1110 . 1 1 89 89 GLU HB3 H 1 2.14 0.02 . 2 . . . . 89 GLU HB3 . 16782 1 1111 . 1 1 89 89 GLU HG2 H 1 2.34 0.02 . 2 . . . . 89 GLU HG2 . 16782 1 1112 . 1 1 89 89 GLU HG3 H 1 2.34 0.02 . 2 . . . . 89 GLU HG3 . 16782 1 1113 . 1 1 89 89 GLU C C 13 179.7 0.2 . 1 . . . . 89 GLU C . 16782 1 1114 . 1 1 89 89 GLU CA C 13 59.6 0.2 . 1 . . . . 89 GLU CA . 16782 1 1115 . 1 1 89 89 GLU CB C 13 30.3 0.2 . 1 . . . . 89 GLU CB . 16782 1 1116 . 1 1 89 89 GLU CG C 13 37.3 0.2 . 1 . . . . 89 GLU CG . 16782 1 1117 . 1 1 89 89 GLU N N 15 116.3 0.2 . 1 . . . . 89 GLU N . 16782 1 1118 . 1 1 90 90 TRP H H 1 8.42 0.02 . 1 . . . . 90 TRP H . 16782 1 1119 . 1 1 90 90 TRP HA H 1 4.15 0.02 . 1 . . . . 90 TRP HA . 16782 1 1120 . 1 1 90 90 TRP HB2 H 1 3.49 0.02 . 2 . . . . 90 TRP HB2 . 16782 1 1121 . 1 1 90 90 TRP HB3 H 1 3.3 0.02 . 2 . . . . 90 TRP HB3 . 16782 1 1122 . 1 1 90 90 TRP HD1 H 1 7.19 0.02 . 1 . . . . 90 TRP HD1 . 16782 1 1123 . 1 1 90 90 TRP HE1 H 1 9.71 0.02 . 1 . . . . 90 TRP HE1 . 16782 1 1124 . 1 1 90 90 TRP HE3 H 1 8.00 0.02 . 1 . . . . 90 TRP HE3 . 16782 1 1125 . 1 1 90 90 TRP HH2 H 1 6.91 0.02 . 1 . . . . 90 TRP HH2 . 16782 1 1126 . 1 1 90 90 TRP HZ2 H 1 7.35 0.02 . 1 . . . . 90 TRP HZ2 . 16782 1 1127 . 1 1 90 90 TRP HZ3 H 1 6.91 0.02 . 1 . . . . 90 TRP HZ3 . 16782 1 1128 . 1 1 90 90 TRP C C 13 177.8 0.2 . 1 . . . . 90 TRP C . 16782 1 1129 . 1 1 90 90 TRP CA C 13 61.9 0.2 . 1 . . . . 90 TRP CA . 16782 1 1130 . 1 1 90 90 TRP CB C 13 28.8 0.2 . 1 . . . . 90 TRP CB . 16782 1 1131 . 1 1 90 90 TRP CD1 C 13 127.6 0.2 . 1 . . . . 90 TRP CD1 . 16782 1 1132 . 1 1 90 90 TRP CE3 C 13 124.3 0.2 . 1 . . . . 90 TRP CE3 . 16782 1 1133 . 1 1 90 90 TRP CH2 C 13 124.2 0.2 . 1 . . . . 90 TRP CH2 . 16782 1 1134 . 1 1 90 90 TRP CZ2 C 13 114.8 0.2 . 1 . . . . 90 TRP CZ2 . 16782 1 1135 . 1 1 90 90 TRP CZ3 C 13 121.6 0.2 . 1 . . . . 90 TRP CZ3 . 16782 1 1136 . 1 1 90 90 TRP N N 15 123 0.2 . 1 . . . . 90 TRP N . 16782 1 1137 . 1 1 90 90 TRP NE1 N 15 129.1 0.2 . 1 . . . . 90 TRP NE1 . 16782 1 1138 . 1 1 91 91 ASP H H 1 9.16 0.02 . 1 . . . . 91 ASP H . 16782 1 1139 . 1 1 91 91 ASP HA H 1 4.37 0.02 . 1 . . . . 91 ASP HA . 16782 1 1140 . 1 1 91 91 ASP HB2 H 1 2.76 0.02 . 2 . . . . 91 ASP HB2 . 16782 1 1141 . 1 1 91 91 ASP HB3 H 1 2.66 0.02 . 2 . . . . 91 ASP HB3 . 16782 1 1142 . 1 1 91 91 ASP C C 13 176.8 0.2 . 1 . . . . 91 ASP C . 16782 1 1143 . 1 1 91 91 ASP CA C 13 57.8 0.2 . 1 . . . . 91 ASP CA . 16782 1 1144 . 1 1 91 91 ASP CB C 13 40.1 0.2 . 1 . . . . 91 ASP CB . 16782 1 1145 . 1 1 91 91 ASP N N 15 119.8 0.2 . 1 . . . . 91 ASP N . 16782 1 1146 . 1 1 92 92 ARG H H 1 8.1 0.02 . 1 . . . . 92 ARG H . 16782 1 1147 . 1 1 92 92 ARG HA H 1 4.29 0.02 . 1 . . . . 92 ARG HA . 16782 1 1148 . 1 1 92 92 ARG HB2 H 1 2 0.02 . 2 . . . . 92 ARG HB2 . 16782 1 1149 . 1 1 92 92 ARG HB3 H 1 1.9 0.02 . 2 . . . . 92 ARG HB3 . 16782 1 1150 . 1 1 92 92 ARG HD2 H 1 3.26 0.02 . 2 . . . . 92 ARG HD2 . 16782 1 1151 . 1 1 92 92 ARG HD3 H 1 3.03 0.02 . 2 . . . . 92 ARG HD3 . 16782 1 1152 . 1 1 92 92 ARG HE H 1 7.36 0.02 . 1 . . . . 92 ARG HE . 16782 1 1153 . 1 1 92 92 ARG HG2 H 1 1.82 0.02 . 2 . . . . 92 ARG HG2 . 16782 1 1154 . 1 1 92 92 ARG HG3 H 1 1.55 0.02 . 2 . . . . 92 ARG HG3 . 16782 1 1155 . 1 1 92 92 ARG C C 13 175.4 0.2 . 1 . . . . 92 ARG C . 16782 1 1156 . 1 1 92 92 ARG CA C 13 58.5 0.2 . 1 . . . . 92 ARG CA . 16782 1 1157 . 1 1 92 92 ARG CB C 13 29.3 0.2 . 1 . . . . 92 ARG CB . 16782 1 1158 . 1 1 92 92 ARG CD C 13 42.6 0.2 . 1 . . . . 92 ARG CD . 16782 1 1159 . 1 1 92 92 ARG CG C 13 27.4 0.2 . 1 . . . . 92 ARG CG . 16782 1 1160 . 1 1 92 92 ARG N N 15 121.4 0.2 . 1 . . . . 92 ARG N . 16782 1 1161 . 1 1 92 92 ARG NE N 15 84.5 0.2 . 1 . . . . 92 ARG NE . 16782 1 1162 . 1 1 93 93 PHE H H 1 8.19 0.02 . 1 . . . . 93 PHE H . 16782 1 1163 . 1 1 93 93 PHE HA H 1 4.05 0.02 . 1 . . . . 93 PHE HA . 16782 1 1164 . 1 1 93 93 PHE HB2 H 1 3.05 0.02 . 2 . . . . 93 PHE HB2 . 16782 1 1165 . 1 1 93 93 PHE HB3 H 1 3.05 0.02 . 2 . . . . 93 PHE HB3 . 16782 1 1166 . 1 1 93 93 PHE HD1 H 1 6.77 0.02 . 3 . . . . 93 PHE HD1 . 16782 1 1167 . 1 1 93 93 PHE HD2 H 1 6.77 0.02 . 3 . . . . 93 PHE HD2 . 16782 1 1168 . 1 1 93 93 PHE HE1 H 1 7.16 0.02 . 3 . . . . 93 PHE HE1 . 16782 1 1169 . 1 1 93 93 PHE HE2 H 1 7.16 0.02 . 3 . . . . 93 PHE HE2 . 16782 1 1170 . 1 1 93 93 PHE C C 13 176.9 0.2 . 1 . . . . 93 PHE C . 16782 1 1171 . 1 1 93 93 PHE CA C 13 61.8 0.2 . 1 . . . . 93 PHE CA . 16782 1 1172 . 1 1 93 93 PHE CB C 13 39.9 0.2 . 1 . . . . 93 PHE CB . 16782 1 1173 . 1 1 93 93 PHE CD1 C 13 131.6 0.2 . 3 . . . . 93 PHE CD1 . 16782 1 1174 . 1 1 93 93 PHE CD2 C 13 131.6 0.2 . 3 . . . . 93 PHE CD2 . 16782 1 1175 . 1 1 93 93 PHE CE1 C 13 131.2 0.2 . 3 . . . . 93 PHE CE1 . 16782 1 1176 . 1 1 93 93 PHE CE2 C 13 131.2 0.2 . 3 . . . . 93 PHE CE2 . 16782 1 1177 . 1 1 93 93 PHE N N 15 122.3 0.2 . 1 . . . . 93 PHE N . 16782 1 1178 . 1 1 94 94 MET H H 1 9.02 0.02 . 1 . . . . 94 MET H . 16782 1 1179 . 1 1 94 94 MET HA H 1 4.14 0.02 . 1 . . . . 94 MET HA . 16782 1 1180 . 1 1 94 94 MET HB2 H 1 2.24 0.02 . 2 . . . . 94 MET HB2 . 16782 1 1181 . 1 1 94 94 MET HB3 H 1 1.99 0.02 . 2 . . . . 94 MET HB3 . 16782 1 1182 . 1 1 94 94 MET HE1 H 1 1.88 0.02 . 1 . . . . 94 MET HE . 16782 1 1183 . 1 1 94 94 MET HE2 H 1 1.88 0.02 . 1 . . . . 94 MET HE . 16782 1 1184 . 1 1 94 94 MET HE3 H 1 1.88 0.02 . 1 . . . . 94 MET HE . 16782 1 1185 . 1 1 94 94 MET HG2 H 1 2.8 0.02 . 2 . . . . 94 MET HG2 . 16782 1 1186 . 1 1 94 94 MET HG3 H 1 2.55 0.02 . 2 . . . . 94 MET HG3 . 16782 1 1187 . 1 1 94 94 MET C C 13 179.1 0.2 . 1 . . . . 94 MET C . 16782 1 1188 . 1 1 94 94 MET CA C 13 56.6 0.2 . 1 . . . . 94 MET CA . 16782 1 1189 . 1 1 94 94 MET CB C 13 30.2 0.2 . 1 . . . . 94 MET CB . 16782 1 1190 . 1 1 94 94 MET CE C 13 16.7 0.2 . 1 . . . . 94 MET CE . 16782 1 1191 . 1 1 94 94 MET CG C 13 32.8 0.2 . 1 . . . . 94 MET CG . 16782 1 1192 . 1 1 94 94 MET N N 15 118.7 0.2 . 1 . . . . 94 MET N . 16782 1 1193 . 1 1 95 95 ARG H H 1 7.95 0.02 . 1 . . . . 95 ARG H . 16782 1 1194 . 1 1 95 95 ARG HA H 1 4.29 0.02 . 1 . . . . 95 ARG HA . 16782 1 1195 . 1 1 95 95 ARG HB2 H 1 3.44 0.02 . 2 . . . . 95 ARG HB2 . 16782 1 1196 . 1 1 95 95 ARG HB3 H 1 3.32 0.02 . 2 . . . . 95 ARG HB3 . 16782 1 1197 . 1 1 95 95 ARG C C 13 176.9 0.2 . 1 . . . . 95 ARG C . 16782 1 1198 . 1 1 95 95 ARG CA C 13 59.3 0.2 . 1 . . . . 95 ARG CA . 16782 1 1199 . 1 1 95 95 ARG CB C 13 28 0.2 . 1 . . . . 95 ARG CB . 16782 1 1200 . 1 1 95 95 ARG N N 15 119.1 0.2 . 1 . . . . 95 ARG N . 16782 1 1201 . 1 1 96 96 PHE H H 1 7.45 0.02 . 1 . . . . 96 PHE H . 16782 1 1202 . 1 1 96 96 PHE HA H 1 4.3 0.02 . 1 . . . . 96 PHE HA . 16782 1 1203 . 1 1 96 96 PHE HB2 H 1 3.15 0.02 . 2 . . . . 96 PHE HB2 . 16782 1 1204 . 1 1 96 96 PHE HB3 H 1 2.96 0.02 . 2 . . . . 96 PHE HB3 . 16782 1 1205 . 1 1 96 96 PHE HD1 H 1 6.84 0.02 . 3 . . . . 96 PHE HD1 . 16782 1 1206 . 1 1 96 96 PHE HD2 H 1 6.84 0.02 . 3 . . . . 96 PHE HD2 . 16782 1 1207 . 1 1 96 96 PHE HE1 H 1 6.88 0.02 . 3 . . . . 96 PHE HE1 . 16782 1 1208 . 1 1 96 96 PHE HE2 H 1 6.88 0.02 . 3 . . . . 96 PHE HE2 . 16782 1 1209 . 1 1 96 96 PHE C C 13 176.9 0.2 . 1 . . . . 96 PHE C . 16782 1 1210 . 1 1 96 96 PHE CA C 13 62.5 0.2 . 1 . . . . 96 PHE CA . 16782 1 1211 . 1 1 96 96 PHE CB C 13 37.7 0.2 . 1 . . . . 96 PHE CB . 16782 1 1212 . 1 1 96 96 PHE CD1 C 13 132.1 0.2 . 3 . . . . 96 PHE CD1 . 16782 1 1213 . 1 1 96 96 PHE CD2 C 13 132.1 0.2 . 3 . . . . 96 PHE CD2 . 16782 1 1214 . 1 1 96 96 PHE CE1 C 13 133.1 0.2 . 3 . . . . 96 PHE CE1 . 16782 1 1215 . 1 1 96 96 PHE CE2 C 13 133.1 0.2 . 3 . . . . 96 PHE CE2 . 16782 1 1216 . 1 1 96 96 PHE N N 15 120.2 0.2 . 1 . . . . 96 PHE N . 16782 1 1217 . 1 1 97 97 MET H H 1 8.25 0.02 . 1 . . . . 97 MET H . 16782 1 1218 . 1 1 97 97 MET HA H 1 3.92 0.02 . 1 . . . . 97 MET HA . 16782 1 1219 . 1 1 97 97 MET HB2 H 1 1.68 0.02 . 2 . . . . 97 MET HB2 . 16782 1 1220 . 1 1 97 97 MET HB3 H 1 1.54 0.02 . 2 . . . . 97 MET HB3 . 16782 1 1221 . 1 1 97 97 MET HE1 H 1 1.61 0.02 . 1 . . . . 97 MET HE . 16782 1 1222 . 1 1 97 97 MET HE2 H 1 1.61 0.02 . 1 . . . . 97 MET HE . 16782 1 1223 . 1 1 97 97 MET HE3 H 1 1.61 0.02 . 1 . . . . 97 MET HE . 16782 1 1224 . 1 1 97 97 MET HG2 H 1 1.95 0.02 . 2 . . . . 97 MET HG2 . 16782 1 1225 . 1 1 97 97 MET HG3 H 1 1.64 0.02 . 2 . . . . 97 MET HG3 . 16782 1 1226 . 1 1 97 97 MET C C 13 179.8 0.2 . 1 . . . . 97 MET C . 16782 1 1227 . 1 1 97 97 MET CA C 13 56.2 0.2 . 1 . . . . 97 MET CA . 16782 1 1228 . 1 1 97 97 MET CB C 13 30.3 0.2 . 1 . . . . 97 MET CB . 16782 1 1229 . 1 1 97 97 MET CE C 13 16.1 0.2 . 1 . . . . 97 MET CE . 16782 1 1230 . 1 1 97 97 MET CG C 13 32.5 0.2 . 1 . . . . 97 MET CG . 16782 1 1231 . 1 1 97 97 MET N N 15 117.8 0.2 . 1 . . . . 97 MET N . 16782 1 1232 . 1 1 98 98 GLU H H 1 8.36 0.02 . 1 . . . . 98 GLU H . 16782 1 1233 . 1 1 98 98 GLU HA H 1 3.9 0.02 . 1 . . . . 98 GLU HA . 16782 1 1234 . 1 1 98 98 GLU HB2 H 1 2.07 0.02 . 2 . . . . 98 GLU HB2 . 16782 1 1235 . 1 1 98 98 GLU HB3 H 1 1.96 0.02 . 2 . . . . 98 GLU HB3 . 16782 1 1236 . 1 1 98 98 GLU HG2 H 1 2.35 0.02 . 2 . . . . 98 GLU HG2 . 16782 1 1237 . 1 1 98 98 GLU HG3 H 1 2.15 0.02 . 2 . . . . 98 GLU HG3 . 16782 1 1238 . 1 1 98 98 GLU C C 13 179.3 0.2 . 1 . . . . 98 GLU C . 16782 1 1239 . 1 1 98 98 GLU CA C 13 59.3 0.2 . 1 . . . . 98 GLU CA . 16782 1 1240 . 1 1 98 98 GLU CB C 13 29.5 0.2 . 1 . . . . 98 GLU CB . 16782 1 1241 . 1 1 98 98 GLU CG C 13 36.4 0.2 . 1 . . . . 98 GLU CG . 16782 1 1242 . 1 1 98 98 GLU N N 15 120.7 0.2 . 1 . . . . 98 GLU N . 16782 1 1243 . 1 1 99 99 ARG H H 1 7.33 0.02 . 1 . . . . 99 ARG H . 16782 1 1244 . 1 1 99 99 ARG HA H 1 3.97 0.02 . 1 . . . . 99 ARG HA . 16782 1 1245 . 1 1 99 99 ARG HB2 H 1 1.8 0.02 . 2 . . . . 99 ARG HB2 . 16782 1 1246 . 1 1 99 99 ARG HB3 H 1 1.65 0.02 . 2 . . . . 99 ARG HB3 . 16782 1 1247 . 1 1 99 99 ARG HD2 H 1 3.12 0.02 . 2 . . . . 99 ARG HD2 . 16782 1 1248 . 1 1 99 99 ARG HD3 H 1 3.03 0.02 . 2 . . . . 99 ARG HD3 . 16782 1 1249 . 1 1 99 99 ARG HE H 1 7.35 0.02 . 1 . . . . 99 ARG HE . 16782 1 1250 . 1 1 99 99 ARG HG2 H 1 1.53 0.02 . 2 . . . . 99 ARG HG2 . 16782 1 1251 . 1 1 99 99 ARG HG3 H 1 1.53 0.02 . 2 . . . . 99 ARG HG3 . 16782 1 1252 . 1 1 99 99 ARG C C 13 177.8 0.2 . 1 . . . . 99 ARG C . 16782 1 1253 . 1 1 99 99 ARG CA C 13 57.8 0.2 . 1 . . . . 99 ARG CA . 16782 1 1254 . 1 1 99 99 ARG CB C 13 30 0.2 . 1 . . . . 99 ARG CB . 16782 1 1255 . 1 1 99 99 ARG CD C 13 42.7 0.2 . 1 . . . . 99 ARG CD . 16782 1 1256 . 1 1 99 99 ARG CG C 13 26.7 0.2 . 1 . . . . 99 ARG CG . 16782 1 1257 . 1 1 99 99 ARG N N 15 119.1 0.2 . 1 . . . . 99 ARG N . 16782 1 1258 . 1 1 99 99 ARG NE N 15 85.2 0.2 . 1 . . . . 99 ARG NE . 16782 1 1259 . 1 1 100 100 TYR H H 1 8.9 0.02 . 1 . . . . 100 TYR H . 16782 1 1260 . 1 1 100 100 TYR HA H 1 3.62 0.02 . 1 . . . . 100 TYR HA . 16782 1 1261 . 1 1 100 100 TYR HB2 H 1 2.16 0.02 . 2 . . . . 100 TYR HB2 . 16782 1 1262 . 1 1 100 100 TYR HB3 H 1 1.87 0.02 . 2 . . . . 100 TYR HB3 . 16782 1 1263 . 1 1 100 100 TYR HD1 H 1 6.61 0.02 . 3 . . . . 100 TYR HD1 . 16782 1 1264 . 1 1 100 100 TYR HD2 H 1 6.61 0.02 . 3 . . . . 100 TYR HD2 . 16782 1 1265 . 1 1 100 100 TYR HE1 H 1 6.74 0.02 . 3 . . . . 100 TYR HE1 . 16782 1 1266 . 1 1 100 100 TYR HE2 H 1 6.75 0.02 . 3 . . . . 100 TYR HE2 . 16782 1 1267 . 1 1 100 100 TYR C C 13 178.9 0.2 . 1 . . . . 100 TYR C . 16782 1 1268 . 1 1 100 100 TYR CA C 13 61.9 0.2 . 1 . . . . 100 TYR CA . 16782 1 1269 . 1 1 100 100 TYR CB C 13 39.3 0.2 . 1 . . . . 100 TYR CB . 16782 1 1270 . 1 1 100 100 TYR CD1 C 13 132.2 0.2 . 3 . . . . 100 TYR CD1 . 16782 1 1271 . 1 1 100 100 TYR CD2 C 13 132.2 0.2 . 3 . . . . 100 TYR CD2 . 16782 1 1272 . 1 1 100 100 TYR CE1 C 13 118.4 0.2 . 3 . . . . 100 TYR CE1 . 16782 1 1273 . 1 1 100 100 TYR CE2 C 13 118.4 0.2 . 3 . . . . 100 TYR CE2 . 16782 1 1274 . 1 1 100 100 TYR N N 15 120.6 0.2 . 1 . . . . 100 TYR N . 16782 1 1275 . 1 1 101 101 GLY H H 1 8.77 0.02 . 1 . . . . 101 GLY H . 16782 1 1276 . 1 1 101 101 GLY HA2 H 1 3.91 0.02 . 2 . . . . 101 GLY HA2 . 16782 1 1277 . 1 1 101 101 GLY HA3 H 1 3.65 0.02 . 2 . . . . 101 GLY HA3 . 16782 1 1278 . 1 1 101 101 GLY C C 13 175.8 0.2 . 1 . . . . 101 GLY C . 16782 1 1279 . 1 1 101 101 GLY CA C 13 47.2 0.2 . 1 . . . . 101 GLY CA . 16782 1 1280 . 1 1 101 101 GLY N N 15 107.2 0.2 . 1 . . . . 101 GLY N . 16782 1 1281 . 1 1 102 102 ALA H H 1 7.45 0.02 . 1 . . . . 102 ALA H . 16782 1 1282 . 1 1 102 102 ALA HA H 1 4.15 0.02 . 1 . . . . 102 ALA HA . 16782 1 1283 . 1 1 102 102 ALA HB1 H 1 1.47 0.02 . 1 . . . . 102 ALA HB . 16782 1 1284 . 1 1 102 102 ALA HB2 H 1 1.47 0.02 . 1 . . . . 102 ALA HB . 16782 1 1285 . 1 1 102 102 ALA HB3 H 1 1.47 0.02 . 1 . . . . 102 ALA HB . 16782 1 1286 . 1 1 102 102 ALA C C 13 180.3 0.2 . 1 . . . . 102 ALA C . 16782 1 1287 . 1 1 102 102 ALA CA C 13 54.6 0.2 . 1 . . . . 102 ALA CA . 16782 1 1288 . 1 1 102 102 ALA CB C 13 18.5 0.2 . 1 . . . . 102 ALA CB . 16782 1 1289 . 1 1 102 102 ALA N N 15 123 0.2 . 1 . . . . 102 ALA N . 16782 1 1290 . 1 1 103 103 GLU H H 1 7.67 0.02 . 1 . . . . 103 GLU H . 16782 1 1291 . 1 1 103 103 GLU HA H 1 4.06 0.02 . 1 . . . . 103 GLU HA . 16782 1 1292 . 1 1 103 103 GLU HB2 H 1 1.91 0.02 . 2 . . . . 103 GLU HB2 . 16782 1 1293 . 1 1 103 103 GLU HB3 H 1 1.91 0.02 . 2 . . . . 103 GLU HB3 . 16782 1 1294 . 1 1 103 103 GLU HG2 H 1 2.4 0.02 . 2 . . . . 103 GLU HG2 . 16782 1 1295 . 1 1 103 103 GLU HG3 H 1 2.19 0.02 . 2 . . . . 103 GLU HG3 . 16782 1 1296 . 1 1 103 103 GLU C C 13 177.3 0.2 . 1 . . . . 103 GLU C . 16782 1 1297 . 1 1 103 103 GLU CA C 13 57.8 0.2 . 1 . . . . 103 GLU CA . 16782 1 1298 . 1 1 103 103 GLU CB C 13 30.3 0.2 . 1 . . . . 103 GLU CB . 16782 1 1299 . 1 1 103 103 GLU CG C 13 36.6 0.2 . 1 . . . . 103 GLU CG . 16782 1 1300 . 1 1 103 103 GLU N N 15 116 0.2 . 1 . . . . 103 GLU N . 16782 1 1301 . 1 1 104 104 ASN H H 1 7.38 0.02 . 1 . . . . 104 ASN H . 16782 1 1302 . 1 1 104 104 ASN HA H 1 4.77 0.02 . 1 . . . . 104 ASN HA . 16782 1 1303 . 1 1 104 104 ASN HB2 H 1 2.62 0.02 . 2 . . . . 104 ASN HB2 . 16782 1 1304 . 1 1 104 104 ASN HB3 H 1 1.98 0.02 . 2 . . . . 104 ASN HB3 . 16782 1 1305 . 1 1 104 104 ASN HD21 H 1 6.93 0.02 . 1 . . . . 104 ASN HD21 . 16782 1 1306 . 1 1 104 104 ASN HD22 H 1 6.4 0.02 . 1 . . . . 104 ASN HD22 . 16782 1 1307 . 1 1 104 104 ASN C C 13 174.4 0.2 . 1 . . . . 104 ASN C . 16782 1 1308 . 1 1 104 104 ASN CA C 13 53.5 0.2 . 1 . . . . 104 ASN CA . 16782 1 1309 . 1 1 104 104 ASN CB C 13 40.2 0.2 . 1 . . . . 104 ASN CB . 16782 1 1310 . 1 1 104 104 ASN N N 15 114 0.2 . 1 . . . . 104 ASN N . 16782 1 1311 . 1 1 104 104 ASN ND2 N 15 117 0.2 . 1 . . . . 104 ASN ND2 . 16782 1 1312 . 1 1 105 105 GLY H H 1 7.78 0.02 . 1 . . . . 105 GLY H . 16782 1 1313 . 1 1 105 105 GLY HA2 H 1 3.89 0.02 . 2 . . . . 105 GLY HA2 . 16782 1 1314 . 1 1 105 105 GLY HA3 H 1 3.89 0.02 . 2 . . . . 105 GLY HA3 . 16782 1 1315 . 1 1 105 105 GLY C C 13 174.5 0.2 . 1 . . . . 105 GLY C . 16782 1 1316 . 1 1 105 105 GLY CA C 13 46.8 0.2 . 1 . . . . 105 GLY CA . 16782 1 1317 . 1 1 105 105 GLY N N 15 109.1 0.2 . 1 . . . . 105 GLY N . 16782 1 1318 . 1 1 106 106 LEU H H 1 8.16 0.02 . 1 . . . . 106 LEU H . 16782 1 1319 . 1 1 106 106 LEU HA H 1 4.39 0.02 . 1 . . . . 106 LEU HA . 16782 1 1320 . 1 1 106 106 LEU HB2 H 1 1.47 0.02 . 2 . . . . 106 LEU HB2 . 16782 1 1321 . 1 1 106 106 LEU HB3 H 1 1.44 0.02 . 2 . . . . 106 LEU HB3 . 16782 1 1322 . 1 1 106 106 LEU HD11 H 1 0.88 0.02 . 1 . . . . 106 LEU HD1 . 16782 1 1323 . 1 1 106 106 LEU HD12 H 1 0.88 0.02 . 1 . . . . 106 LEU HD1 . 16782 1 1324 . 1 1 106 106 LEU HD13 H 1 0.88 0.02 . 1 . . . . 106 LEU HD1 . 16782 1 1325 . 1 1 106 106 LEU HD21 H 1 0.82 0.02 . 1 . . . . 106 LEU HD2 . 16782 1 1326 . 1 1 106 106 LEU HD22 H 1 0.82 0.02 . 1 . . . . 106 LEU HD2 . 16782 1 1327 . 1 1 106 106 LEU HD23 H 1 0.82 0.02 . 1 . . . . 106 LEU HD2 . 16782 1 1328 . 1 1 106 106 LEU HG H 1 1.47 0.02 . 1 . . . . 106 LEU HG . 16782 1 1329 . 1 1 106 106 LEU C C 13 177 0.2 . 1 . . . . 106 LEU C . 16782 1 1330 . 1 1 106 106 LEU CA C 13 54.7 0.2 . 1 . . . . 106 LEU CA . 16782 1 1331 . 1 1 106 106 LEU CB C 13 43.4 0.2 . 1 . . . . 106 LEU CB . 16782 1 1332 . 1 1 106 106 LEU CD1 C 13 25.4 0.2 . 1 . . . . 106 LEU CD1 . 16782 1 1333 . 1 1 106 106 LEU CD2 C 13 23.7 0.2 . 1 . . . . 106 LEU CD2 . 16782 1 1334 . 1 1 106 106 LEU CG C 13 27.1 0.2 . 1 . . . . 106 LEU CG . 16782 1 1335 . 1 1 106 106 LEU N N 15 119.4 0.2 . 1 . . . . 106 LEU N . 16782 1 1336 . 1 1 107 107 GLY H H 1 8.35 0.02 . 1 . . . . 107 GLY H . 16782 1 1337 . 1 1 107 107 GLY HA2 H 1 3.9 0.02 . 2 . . . . 107 GLY HA2 . 16782 1 1338 . 1 1 107 107 GLY HA3 H 1 3.68 0.02 . 2 . . . . 107 GLY HA3 . 16782 1 1339 . 1 1 107 107 GLY C C 13 173.5 0.2 . 1 . . . . 107 GLY C . 16782 1 1340 . 1 1 107 107 GLY CA C 13 45.4 0.2 . 1 . . . . 107 GLY CA . 16782 1 1341 . 1 1 107 107 GLY N N 15 109.6 0.2 . 1 . . . . 107 GLY N . 16782 1 1342 . 1 1 108 108 PHE H H 1 8.01 0.02 . 1 . . . . 108 PHE H . 16782 1 1343 . 1 1 108 108 PHE HA H 1 4.64 0.02 . 1 . . . . 108 PHE HA . 16782 1 1344 . 1 1 108 108 PHE HB2 H 1 3.04 0.02 . 2 . . . . 108 PHE HB2 . 16782 1 1345 . 1 1 108 108 PHE HB3 H 1 2.88 0.02 . 2 . . . . 108 PHE HB3 . 16782 1 1346 . 1 1 108 108 PHE HD1 H 1 7.13 0.02 . 3 . . . . 108 PHE HD1 . 16782 1 1347 . 1 1 108 108 PHE HD2 H 1 7.13 0.02 . 3 . . . . 108 PHE HD2 . 16782 1 1348 . 1 1 108 108 PHE HE1 H 1 7.1 0.02 . 3 . . . . 108 PHE HE1 . 16782 1 1349 . 1 1 108 108 PHE HE2 H 1 7.1 0.02 . 3 . . . . 108 PHE HE2 . 16782 1 1350 . 1 1 108 108 PHE C C 13 175.5 0.2 . 1 . . . . 108 PHE C . 16782 1 1351 . 1 1 108 108 PHE CA C 13 57.5 0.2 . 1 . . . . 108 PHE CA . 16782 1 1352 . 1 1 108 108 PHE CB C 13 39.7 0.2 . 1 . . . . 108 PHE CB . 16782 1 1353 . 1 1 108 108 PHE CD1 C 13 131.9 0.2 . 3 . . . . 108 PHE CD1 . 16782 1 1354 . 1 1 108 108 PHE CD2 C 13 131.9 0.2 . 3 . . . . 108 PHE CD2 . 16782 1 1355 . 1 1 108 108 PHE CE1 C 13 129.6 0.2 . 3 . . . . 108 PHE CE1 . 16782 1 1356 . 1 1 108 108 PHE CE2 C 13 129.6 0.2 . 3 . . . . 108 PHE CE2 . 16782 1 1357 . 1 1 108 108 PHE N N 15 119.4 0.2 . 1 . . . . 108 PHE N . 16782 1 1358 . 1 1 109 109 SER H H 1 8.3 0.02 . 1 . . . . 109 SER H . 16782 1 1359 . 1 1 109 109 SER HA H 1 4.46 0.02 . 1 . . . . 109 SER HA . 16782 1 1360 . 1 1 109 109 SER HB2 H 1 3.87 0.02 . 2 . . . . 109 SER HB2 . 16782 1 1361 . 1 1 109 109 SER HB3 H 1 3.87 0.02 . 2 . . . . 109 SER HB3 . 16782 1 1362 . 1 1 109 109 SER C C 13 174.5 0.2 . 1 . . . . 109 SER C . 16782 1 1363 . 1 1 109 109 SER CA C 13 57.8 0.2 . 1 . . . . 109 SER CA . 16782 1 1364 . 1 1 109 109 SER CB C 13 64.2 0.2 . 1 . . . . 109 SER CB . 16782 1 1365 . 1 1 109 109 SER N N 15 117.5 0.2 . 1 . . . . 109 SER N . 16782 1 1366 . 1 1 110 110 LYS H H 1 8.64 0.02 . 1 . . . . 110 LYS H . 16782 1 1367 . 1 1 110 110 LYS HA H 1 4.18 0.02 . 1 . . . . 110 LYS HA . 16782 1 1368 . 1 1 110 110 LYS HB2 H 1 1.82 0.02 . 2 . . . . 110 LYS HB2 . 16782 1 1369 . 1 1 110 110 LYS HB3 H 1 1.82 0.02 . 2 . . . . 110 LYS HB3 . 16782 1 1370 . 1 1 110 110 LYS HD2 H 1 1.65 0.02 . 2 . . . . 110 LYS HD2 . 16782 1 1371 . 1 1 110 110 LYS HD3 H 1 1.65 0.02 . 2 . . . . 110 LYS HD3 . 16782 1 1372 . 1 1 110 110 LYS HE2 H 1 2.96 0.02 . 2 . . . . 110 LYS HE2 . 16782 1 1373 . 1 1 110 110 LYS HE3 H 1 2.96 0.02 . 2 . . . . 110 LYS HE3 . 16782 1 1374 . 1 1 110 110 LYS HG2 H 1 1.43 0.02 . 2 . . . . 110 LYS HG2 . 16782 1 1375 . 1 1 110 110 LYS HG3 H 1 1.43 0.02 . 2 . . . . 110 LYS HG3 . 16782 1 1376 . 1 1 110 110 LYS C C 13 177.3 0.2 . 1 . . . . 110 LYS C . 16782 1 1377 . 1 1 110 110 LYS CA C 13 57.8 0.2 . 1 . . . . 110 LYS CA . 16782 1 1378 . 1 1 110 110 LYS CB C 13 32.8 0.2 . 1 . . . . 110 LYS CB . 16782 1 1379 . 1 1 110 110 LYS CD C 13 29.2 0.2 . 1 . . . . 110 LYS CD . 16782 1 1380 . 1 1 110 110 LYS CE C 13 42 0.2 . 1 . . . . 110 LYS CE . 16782 1 1381 . 1 1 110 110 LYS CG C 13 24.8 0.2 . 1 . . . . 110 LYS CG . 16782 1 1382 . 1 1 110 110 LYS N N 15 123.7 0.2 . 1 . . . . 110 LYS N . 16782 1 1383 . 1 1 111 111 SER H H 1 8.29 0.02 . 1 . . . . 111 SER H . 16782 1 1384 . 1 1 111 111 SER HA H 1 4.32 0.02 . 1 . . . . 111 SER HA . 16782 1 1385 . 1 1 111 111 SER HB2 H 1 3.82 0.02 . 2 . . . . 111 SER HB2 . 16782 1 1386 . 1 1 111 111 SER HB3 H 1 3.82 0.02 . 2 . . . . 111 SER HB3 . 16782 1 1387 . 1 1 111 111 SER C C 13 175.4 0.2 . 1 . . . . 111 SER C . 16782 1 1388 . 1 1 111 111 SER CA C 13 59.5 0.2 . 1 . . . . 111 SER CA . 16782 1 1389 . 1 1 111 111 SER CB C 13 63.4 0.2 . 1 . . . . 111 SER CB . 16782 1 1390 . 1 1 111 111 SER N N 15 115 0.2 . 1 . . . . 111 SER N . 16782 1 1391 . 1 1 112 112 GLU H H 1 8.18 0.02 . 1 . . . . 112 GLU H . 16782 1 1392 . 1 1 112 112 GLU HA H 1 4.22 0.02 . 1 . . . . 112 GLU HA . 16782 1 1393 . 1 1 112 112 GLU HB2 H 1 2.02 0.02 . 2 . . . . 112 GLU HB2 . 16782 1 1394 . 1 1 112 112 GLU HB3 H 1 2.02 0.02 . 2 . . . . 112 GLU HB3 . 16782 1 1395 . 1 1 112 112 GLU HG2 H 1 2.22 0.02 . 2 . . . . 112 GLU HG2 . 16782 1 1396 . 1 1 112 112 GLU HG3 H 1 2.22 0.02 . 2 . . . . 112 GLU HG3 . 16782 1 1397 . 1 1 112 112 GLU C C 13 177.1 0.2 . 1 . . . . 112 GLU C . 16782 1 1398 . 1 1 112 112 GLU CA C 13 57.3 0.2 . 1 . . . . 112 GLU CA . 16782 1 1399 . 1 1 112 112 GLU CB C 13 30.2 0.2 . 1 . . . . 112 GLU CB . 16782 1 1400 . 1 1 112 112 GLU CG C 13 36.3 0.2 . 1 . . . . 112 GLU CG . 16782 1 1401 . 1 1 112 112 GLU N N 15 122.3 0.2 . 1 . . . . 112 GLU N . 16782 1 1402 . 1 1 113 113 LEU H H 1 8.05 0.02 . 1 . . . . 113 LEU H . 16782 1 1403 . 1 1 113 113 LEU HA H 1 4.17 0.02 . 1 . . . . 113 LEU HA . 16782 1 1404 . 1 1 113 113 LEU HB2 H 1 1.6 0.02 . 2 . . . . 113 LEU HB2 . 16782 1 1405 . 1 1 113 113 LEU HB3 H 1 1.5 0.02 . 2 . . . . 113 LEU HB3 . 16782 1 1406 . 1 1 113 113 LEU HD11 H 1 0.82 0.02 . 1 . . . . 113 LEU HD1 . 16782 1 1407 . 1 1 113 113 LEU HD12 H 1 0.82 0.02 . 1 . . . . 113 LEU HD1 . 16782 1 1408 . 1 1 113 113 LEU HD13 H 1 0.82 0.02 . 1 . . . . 113 LEU HD1 . 16782 1 1409 . 1 1 113 113 LEU HD21 H 1 0.76 0.02 . 1 . . . . 113 LEU HD2 . 16782 1 1410 . 1 1 113 113 LEU HD22 H 1 0.76 0.02 . 1 . . . . 113 LEU HD2 . 16782 1 1411 . 1 1 113 113 LEU HD23 H 1 0.76 0.02 . 1 . . . . 113 LEU HD2 . 16782 1 1412 . 1 1 113 113 LEU HG H 1 1.58 0.02 . 1 . . . . 113 LEU HG . 16782 1 1413 . 1 1 113 113 LEU C C 13 177.6 0.2 . 1 . . . . 113 LEU C . 16782 1 1414 . 1 1 113 113 LEU CA C 13 55.8 0.2 . 1 . . . . 113 LEU CA . 16782 1 1415 . 1 1 113 113 LEU CB C 13 42.3 0.2 . 1 . . . . 113 LEU CB . 16782 1 1416 . 1 1 113 113 LEU CD1 C 13 25.2 0.2 . 1 . . . . 113 LEU CD1 . 16782 1 1417 . 1 1 113 113 LEU CD2 C 13 23.5 0.2 . 1 . . . . 113 LEU CD2 . 16782 1 1418 . 1 1 113 113 LEU CG C 13 27 0.2 . 1 . . . . 113 LEU CG . 16782 1 1419 . 1 1 113 113 LEU N N 15 120.8 0.2 . 1 . . . . 113 LEU N . 16782 1 1420 . 1 1 114 114 GLU H H 1 8.05 0.02 . 1 . . . . 114 GLU H . 16782 1 1421 . 1 1 114 114 GLU HA H 1 4.13 0.02 . 1 . . . . 114 GLU HA . 16782 1 1422 . 1 1 114 114 GLU HB2 H 1 1.87 0.02 . 2 . . . . 114 GLU HB2 . 16782 1 1423 . 1 1 114 114 GLU HB3 H 1 1.87 0.02 . 2 . . . . 114 GLU HB3 . 16782 1 1424 . 1 1 114 114 GLU HG2 H 1 2.21 0.02 . 2 . . . . 114 GLU HG2 . 16782 1 1425 . 1 1 114 114 GLU HG3 H 1 2.11 0.02 . 2 . . . . 114 GLU HG3 . 16782 1 1426 . 1 1 114 114 GLU C C 13 176.4 0.2 . 1 . . . . 114 GLU C . 16782 1 1427 . 1 1 114 114 GLU CA C 13 56.9 0.2 . 1 . . . . 114 GLU CA . 16782 1 1428 . 1 1 114 114 GLU CB C 13 30.2 0.2 . 1 . . . . 114 GLU CB . 16782 1 1429 . 1 1 114 114 GLU CG C 13 36.2 0.2 . 1 . . . . 114 GLU CG . 16782 1 1430 . 1 1 114 114 GLU N N 15 119.6 0.2 . 1 . . . . 114 GLU N . 16782 1 1431 . 1 1 115 115 HIS H H 1 8.12 0.02 . 1 . . . . 115 HIS H . 16782 1 1432 . 1 1 115 115 HIS HA H 1 4.51 0.02 . 1 . . . . 115 HIS HA . 16782 1 1433 . 1 1 115 115 HIS HB2 H 1 3.01 0.02 . 2 . . . . 115 HIS HB2 . 16782 1 1434 . 1 1 115 115 HIS HB3 H 1 3.01 0.02 . 2 . . . . 115 HIS HB3 . 16782 1 1435 . 1 1 115 115 HIS C C 13 176.2 0.2 . 1 . . . . 115 HIS C . 16782 1 1436 . 1 1 115 115 HIS CA C 13 56.2 0.2 . 1 . . . . 115 HIS CA . 16782 1 1437 . 1 1 115 115 HIS CB C 13 30.1 0.2 . 1 . . . . 115 HIS CB . 16782 1 1438 . 1 1 115 115 HIS N N 15 118.9 0.2 . 1 . . . . 115 HIS N . 16782 1 1439 . 1 1 119 119 HIS HA H 1 4.57 0.02 . 1 . . . . 119 HIS HA . 16782 1 1440 . 1 1 119 119 HIS HB2 H 1 3.08 0.02 . 2 . . . . 119 HIS HB2 . 16782 1 1441 . 1 1 119 119 HIS HB3 H 1 3.08 0.02 . 2 . . . . 119 HIS HB3 . 16782 1 1442 . 1 1 119 119 HIS C C 13 173.8 0.2 . 1 . . . . 119 HIS C . 16782 1 1443 . 1 1 119 119 HIS CA C 13 55.8 0.2 . 1 . . . . 119 HIS CA . 16782 1 1444 . 1 1 119 119 HIS CB C 13 30.1 0.2 . 1 . . . . 119 HIS CB . 16782 1 1445 . 1 1 120 120 HIS H H 1 8.13 0.02 . 1 . . . . 120 HIS H . 16782 1 1446 . 1 1 120 120 HIS HA H 1 4.39 0.02 . 1 . . . . 120 HIS HA . 16782 1 1447 . 1 1 120 120 HIS HB2 H 1 3.15 0.02 . 2 . . . . 120 HIS HB2 . 16782 1 1448 . 1 1 120 120 HIS HB3 H 1 3.03 0.02 . 2 . . . . 120 HIS HB3 . 16782 1 1449 . 1 1 120 120 HIS CA C 13 57.2 0.2 . 1 . . . . 120 HIS CA . 16782 1 1450 . 1 1 120 120 HIS CB C 13 30.2 0.2 . 1 . . . . 120 HIS CB . 16782 1 1451 . 1 1 120 120 HIS N N 15 125.4 0.2 . 1 . . . . 120 HIS N . 16782 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_Nnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Nnoesy.list _Spectral_peak_list.Entry_ID 16782 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 107.141 1.883 8.764 3348733 107.155 2.172 8.765 8110508 107.181 7.445 8.766 9368837 107.181 1.455 8.762 4471204 107.181 3.922 8.767 17484344 107.193 3.653 8.769 11820325 107.222 6.609 8.763 3463180 107.990 1.798 7.989 2649183 108.000 2.831 7.996 4213131 108.057 8.373 7.987 7274154 108.076 4.038 7.993 37515456 108.076 3.651 7.991 44381256 108.076 3.782 7.991 6393507 108.080 2.995 7.998 3891092 108.087 4.602 7.992 23368206 108.195 4.868 8.951 8272206 108.233 4.055 8.952 14811669 108.240 4.772 8.951 41360432 108.240 1.202 8.950 6343544 108.251 4.531 8.952 15398725 108.260 4.419 8.948 12639639 108.260 3.923 8.951 9549667 108.264 8.079 8.949 7061303 108.278 0.842 8.943 5087337 108.293 7.810 8.944 3269031 108.309 7.379 8.956 4044909 108.322 9.720 8.949 3740265 108.729 2.016 7.733 13073787 108.730 2.738 7.738 3687840 108.739 1.749 7.737 14403967 108.755 8.967 7.734 21170084 108.756 8.814 7.734 69701136 108.757 4.358 7.736 26018154 108.757 3.726 7.735 48905940 108.758 8.643 7.734 6963722 108.773 4.463 7.735 31635974 108.791 8.205 7.734 11883166 109.038 1.993 7.768 3658490 109.102 3.903 7.778 46279532 109.102 4.788 7.779 13189238 109.109 8.159 7.778 19536846 109.113 7.384 7.777 25256790 109.353 4.793 7.750 14673422 109.391 1.720 7.751 5249362 109.401 4.489 7.748 25405900 109.406 1.198 7.748 11065762 109.406 4.177 7.748 18540366 109.437 4.232 7.749 33071296 109.438 8.497 7.749 97230760 109.439 0.780 7.749 51369396 109.447 0.688 7.749 23958992 109.448 3.538 7.750 34770148 109.452 8.065 7.750 10807444 109.583 0.846 8.343 6632634 109.633 4.391 8.345 30669722 109.645 3.907 8.343 22221394 109.651 8.155 8.346 7308142 109.657 1.492 8.347 13347934 109.667 3.686 8.346 22879230 109.671 8.018 8.342 4657796 110.235 1.614 7.191 2597892 110.245 3.199 7.191 12200199 110.502 3.026 7.356 9247488 110.505 3.278 7.358 7310760 110.510 3.290 9.042 62222184 110.514 4.792 9.042 131995392 110.516 1.420 9.043 13911173 110.518 1.883 9.041 19982038 110.520 4.545 9.042 37166632 110.523 1.765 9.043 18629768 110.544 1.552 7.354 3731596 110.552 8.248 9.042 7824023 110.600 3.157 7.265 3618841 110.900 3.062 7.201 1630056 110.900 3.110 7.200 2157413 111.200 3.100 7.376 2460392 111.200 3.059 7.375 1754521 111.545 8.616 7.783 4263451 111.557 2.258 7.784 4556948 111.567 8.968 7.780 2829110 111.593 4.035 7.785 12324285 111.595 2.185 7.783 6026110 111.602 8.028 7.783 23670446 111.607 1.873 7.784 7023587 111.613 4.791 7.784 32228312 111.613 4.242 7.783 17664946 111.619 3.923 7.782 10926725 111.619 3.820 7.778 3912094 111.654 7.367 7.581 12337540 111.655 2.142 7.581 48714360 111.660 2.812 7.579 12087401 111.661 8.922 7.582 44886808 111.661 4.009 7.585 8827478 111.661 4.877 7.586 31793842 111.662 4.546 7.583 11109445 111.669 2.360 7.584 13388153 111.672 0.264 7.584 3751476 111.676 2.902 7.582 10585680 111.683 0.563 7.584 4004404 111.697 4.077 7.581 10709525 111.817 2.016 8.002 6354739 111.817 2.114 6.694 2210401 111.831 2.196 6.697 6029670 111.839 2.215 8.001 7989162 111.851 0.601 6.697 5878123 111.857 6.699 8.001 51140432 111.859 8.015 6.695 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27336960 129.186 4.387 8.782 12646636 129.186 0.261 8.072 9124647 129.190 4.203 8.781 14780759 129.191 0.986 8.074 10549634 129.211 7.974 8.782 9249975 129.223 8.620 9.429 3707205 129.251 2.790 8.784 2697660 129.255 8.965 9.432 12879252 129.255 5.123 9.432 17326838 129.264 0.829 9.432 9805863 129.264 -0.177 8.075 4875850 129.265 0.551 9.431 24380980 129.267 4.046 9.432 8432067 129.272 1.061 9.433 22985020 129.275 5.171 9.431 54478876 129.275 1.701 9.432 22358798 129.297 6.995 9.423 4198267 129.304 1.409 9.428 4136156 129.460 8.082 8.923 3804448 129.483 1.188 8.915 17098090 129.485 0.849 8.916 14608396 129.486 4.042 8.915 73320000 129.486 0.794 8.915 11650707 129.488 0.525 8.915 24862360 129.489 1.711 8.908 4706954 129.489 1.858 8.915 37729088 129.492 1.061 8.912 4794875 129.508 1.459 8.916 15226107 129.548 9.449 8.916 3393578 130.978 4.486 8.707 18721984 130.983 0.713 8.707 18642722 130.990 4.147 8.707 123856352 130.991 1.383 8.707 97641024 130.995 2.152 8.708 10798190 130.996 8.082 8.707 6098878 130.997 0.803 8.707 40450232 131.012 9.502 8.707 7714084 131.292 4.510 8.615 12739424 131.297 1.148 8.615 97350296 131.299 4.103 8.615 85195072 131.299 2.064 8.615 53840560 131.300 1.267 8.615 9750467 131.300 4.446 8.615 6132490 131.307 1.327 8.616 21743312 131.320 2.263 8.616 8229594 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 N 15 NH 1 2239.904 . . . 16782 1 2 H 1 H 2 9351.144 . . . 16782 1 3 H 1 HN 1 12755.102 . . . 16782 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16782 1 stop_ save_ save_Cnoesy_aliph.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_aliph.list _Spectral_peak_list.Entry_ID 16782 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 11.816 5.085 0.756 18747478 11.820 1.942 0.753 50237448 11.821 9.431 0.754 9809302 11.826 2.190 0.755 39569544 11.826 1.455 0.754 102371880 11.828 8.100 0.756 12923222 11.833 1.155 0.754 117581872 11.838 4.050 0.755 45881396 11.849 1.830 0.753 43263100 11.851 8.934 0.755 22151914 11.901 6.771 0.758 4541634 12.051 2.138 -0.103 8023629 12.098 7.192 -0.095 9224030 12.120 4.514 -0.093 9073141 12.126 6.344 -0.099 8522685 12.142 0.541 -0.100 149371760 12.143 0.682 -0.101 87785136 12.146 0.934 -0.100 50299724 12.150 4.656 -0.101 18451072 12.155 1.150 -0.101 43474328 12.156 3.283 -0.101 10014323 12.156 9.006 -0.101 5672836 12.166 8.328 -0.101 4898292 12.167 1.580 -0.102 18248716 12.168 8.603 -0.104 5650280 12.200 0.379 -0.099 53983548 12.228 4.244 -0.098 4690169 12.518 4.280 0.830 18099684 12.522 4.028 0.833 9363041 12.534 8.731 0.837 6692956 12.538 1.746 0.828 46342820 12.546 1.449 0.828 88055392 12.548 1.088 0.824 154031376 13.445 3.828 0.696 12456728 13.464 0.141 0.692 33412234 13.476 4.772 0.695 17660602 13.483 6.980 0.695 32007468 13.496 9.297 0.695 6561792 13.533 6.588 0.696 13954001 13.535 9.276 0.587 6491227 13.549 0.379 0.696 66482108 13.552 2.733 0.589 16089226 13.574 6.702 0.591 23928388 13.574 4.772 0.589 26357574 13.578 1.039 0.587 54210620 13.583 4.205 0.701 7039442 13.583 1.736 0.588 47617192 13.586 1.729 0.692 39679600 13.586 1.629 0.692 39747692 13.586 0.808 0.695 320729440 13.587 1.290 0.589 65569792 13.589 2.443 0.590 29978866 13.593 0.892 0.586 114417312 13.600 1.986 0.590 46762816 13.600 2.150 0.590 27958586 13.600 1.263 0.695 6035476 13.607 7.993 0.589 14062327 13.665 8.974 0.589 20820698 13.665 8.881 0.589 14520541 14.112 6.759 0.734 22595762 14.112 1.434 0.731 63760192 14.116 4.739 0.731 21591570 14.117 1.223 0.730 122327648 14.119 0.422 0.728 116761544 14.134 6.579 0.733 28443850 14.150 5.229 0.951 4489894 14.156 8.529 0.730 10207508 14.161 7.194 0.960 12755938 14.165 2.053 0.729 20138656 14.174 3.249 0.959 21605302 14.178 8.055 0.961 23922716 14.184 2.494 0.959 33123338 14.186 0.182 0.958 46999608 14.193 1.221 0.958 134300352 14.193 0.787 0.955 63572552 14.194 3.622 0.958 59126776 14.197 2.135 0.960 110575888 14.197 0.389 0.958 24628888 14.198 9.676 0.962 5485378 14.198 8.609 0.962 18383052 14.198 4.211 0.960 94087968 14.211 7.619 0.958 7915086 14.222 8.201 0.732 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7099072 59.287 6.752 5.200 6667646 59.312 8.799 3.886 4413859 59.328 8.352 3.884 17181386 59.335 1.477 3.885 5338096 59.339 1.263 4.640 5977914 59.339 2.355 3.880 13752444 59.354 8.972 5.199 9386112 59.363 3.333 4.287 24356768 59.401 0.681 4.645 17965928 59.401 7.968 4.292 15470465 59.410 8.320 4.644 5473207 59.413 1.396 4.639 4308568 59.417 -0.088 4.649 8003288 59.424 3.450 4.289 15223536 59.430 0.542 4.644 26045694 59.438 2.084 4.307 11021277 59.438 8.318 4.307 19211956 59.438 8.178 4.307 19290548 59.438 1.882 4.307 14521003 59.446 3.268 4.647 8805109 59.453 0.936 4.645 9859188 59.457 3.835 4.310 65143216 59.495 8.993 4.642 41217848 59.558 4.207 4.497 29529188 59.563 1.555 4.494 9277683 59.568 3.833 4.496 29955190 59.575 1.155 4.496 78391760 59.596 8.100 4.098 7063492 59.600 1.899 4.094 13730904 59.600 1.995 4.094 15754711 59.626 2.132 4.096 39070052 59.633 2.052 4.495 12409645 59.634 8.609 4.495 13628505 59.636 7.338 4.097 17697700 59.637 8.414 4.100 6399348 59.640 2.350 4.095 49060532 59.900 1.783 4.200 12086534 59.937 1.442 4.201 11267223 59.941 8.612 4.201 23276078 59.946 7.627 4.202 9602170 59.956 0.974 4.202 86579656 59.957 2.132 4.201 40484904 59.963 0.181 4.201 18929198 59.995 1.225 4.203 17963978 59.995 6.971 4.203 5264584 60.087 7.188 4.340 9756771 60.100 2.285 4.346 24183572 60.133 3.499 4.336 15963086 60.137 9.475 4.337 11536696 60.144 2.211 4.340 42863216 60.148 3.314 4.341 20807960 60.150 2.442 4.339 33228958 60.162 8.411 4.338 10002784 60.210 7.338 4.344 4347551 60.427 1.749 4.272 23000822 60.430 1.438 4.270 15388957 60.444 1.111 4.269 32059208 60.445 0.862 4.273 69201008 60.448 8.716 4.270 16412965 60.480 9.593 4.271 13170882 60.586 3.093 4.270 4282496 60.600 0.806 4.746 2838146 60.814 8.999 4.654 38227024 60.818 1.390 4.654 14657754 60.852 4.660 4.654 124162896 60.860 5.707 4.654 29084732 60.871 8.618 4.652 5044816 60.906 0.667 4.656 33574724 60.913 8.072 4.039 52098616 60.919 1.703 4.655 11228316 60.922 5.084 4.038 18774738 60.925 1.161 4.039 15842193 60.932 7.339 4.652 10690109 60.938 1.523 4.130 18982798 60.938 8.534 4.134 66461560 60.938 8.931 4.036 29228566 60.960 0.824 4.039 45716912 60.991 9.229 4.135 10074660 61.000 0.870 4.142 19005706 61.000 1.442 4.142 12649606 61.000 0.747 4.040 24258538 61.016 1.452 4.037 8960877 61.116 1.845 4.029 13609155 61.151 9.421 4.023 7483604 61.154 1.679 4.031 8698936 61.154 8.924 4.027 48689760 61.199 4.455 4.467 537405376 61.206 0.762 4.476 5803854 61.215 7.746 4.472 10643881 61.215 1.674 4.476 8072107 61.221 1.183 4.473 88140552 61.233 6.107 4.025 14003253 61.248 8.489 4.471 18257682 61.254 0.532 4.024 52490960 61.309 0.696 4.473 6861932 61.384 1.530 4.165 15261947 61.401 8.098 4.121 19268502 61.404 2.127 4.122 13926272 61.431 8.703 4.123 85181384 61.460 0.794 4.123 68861416 61.460 0.709 4.123 59068604 61.460 1.389 4.127 14607484 61.468 7.430 4.166 15569152 61.468 8.488 4.165 68658624 61.468 0.765 4.166 72873968 61.477 7.754 4.166 14694187 61.481 1.745 4.165 14541749 61.497 0.390 4.165 10660974 61.514 1.185 4.166 8485181 61.643 0.776 4.046 31332872 61.738 9.018 4.040 5024087 61.740 7.662 3.593 6730950 61.753 3.047 4.042 29485720 61.756 8.200 4.041 12857457 61.764 6.775 4.044 13888752 61.788 7.431 4.049 4367157 61.790 1.662 3.598 4925649 61.797 0.496 4.396 20913780 61.827 6.608 3.601 15596045 61.837 4.030 4.399 35662676 61.856 7.581 4.401 14793361 61.859 1.075 4.403 49383868 61.863 1.328 3.605 31183874 61.863 8.773 3.598 3299119 61.867 3.714 4.402 6165918 61.881 2.176 3.602 10422087 61.893 2.291 4.399 9119182 61.901 8.575 4.400 14549776 61.912 2.055 4.440 7675805 61.912 3.506 4.137 11875435 61.914 8.899 3.599 11065995 61.925 -0.193 4.136 10679555 61.933 1.523 4.439 7493814 61.933 1.878 3.602 24639960 61.939 0.248 4.135 15340312 61.940 3.308 4.133 13126762 61.949 8.428 4.130 12054704 61.952 -0.219 4.439 23137920 61.954 1.148 4.445 29633504 61.954 8.388 4.437 46569012 61.979 3.043 4.133 14004421 62.001 9.170 4.126 5920366 62.046 0.546 5.160 6524474 62.069 1.674 5.157 11278047 62.100 4.032 5.160 4424236 62.100 0.810 5.153 3945692 62.100 8.955 5.160 3694694 62.100 1.601 5.155 6063092 62.102 1.049 5.155 34360952 62.103 5.161 5.156 161083264 62.108 9.725 5.155 5992039 62.113 9.426 5.155 55630584 62.116 3.861 5.159 9404245 62.155 1.382 5.154 8651550 62.180 8.601 5.159 10085371 62.185 6.986 5.155 3523112 62.434 7.451 4.299 15044382 62.434 2.951 4.294 10833101 62.473 2.012 4.086 5954840 62.473 1.789 4.291 5954267 62.485 6.821 4.297 10049496 62.508 2.141 4.093 4878934 62.520 1.672 4.086 18660206 62.530 6.889 4.091 5713394 62.530 1.443 4.086 23029892 62.535 5.041 4.085 38757392 62.541 8.582 4.084 53082516 62.541 1.082 4.081 7079915 62.546 7.576 4.081 12809599 62.550 3.137 4.298 28978020 62.561 1.654 4.298 7782544 62.709 7.666 4.439 19599640 62.725 1.286 4.444 116703752 62.750 9.133 4.446 10864250 62.754 4.082 4.437 12201070 62.790 2.105 4.461 23053148 62.804 10.418 4.461 36736852 62.806 1.663 4.459 22978152 62.810 2.251 4.460 35763060 62.824 3.326 4.467 6301835 62.831 8.642 4.460 4796438 62.851 3.011 4.459 4012071 63.338 4.317 3.822 69430536 63.338 8.187 3.817 15005445 63.406 1.855 3.804 4511788 63.429 8.288 3.812 23803940 63.715 8.459 3.615 13035632 63.744 4.539 3.618 47568728 63.782 8.051 3.614 31523378 63.800 0.708 3.613 30658500 63.804 0.972 3.607 41245068 63.812 2.130 3.616 34429436 63.937 4.352 3.784 67713648 63.958 8.607 3.921 24536788 63.964 4.347 3.920 45226980 63.964 3.922 3.785 350660992 63.964 3.786 3.920 148859120 63.964 8.716 3.920 11936585 63.964 8.716 3.789 13726339 64.000 8.009 3.794 4672211 64.138 3.813 3.998 172362064 64.143 8.609 3.794 89677680 64.144 7.776 3.795 15003130 64.161 4.549 3.998 66965760 64.166 8.109 3.796 18221118 64.181 8.633 3.999 33149620 64.181 4.549 3.808 72351016 64.181 4.010 3.806 287908544 64.181 8.603 3.999 46855244 64.185 4.452 3.871 40129748 64.193 8.108 4.000 10631512 64.233 8.313 3.871 11877789 64.285 2.607 3.799 3650779 64.300 2.426 3.797 3784512 64.810 8.107 3.843 9816435 64.811 4.245 3.845 37174388 64.825 1.105 3.843 37637864 64.825 7.770 3.843 6007836 64.833 0.391 3.844 29519058 64.853 7.415 3.839 5690098 64.864 1.530 3.836 9718336 64.892 8.599 3.844 19426498 64.912 1.734 3.848 9837662 64.913 0.537 3.845 9084832 64.932 2.064 4.077 10544058 64.950 1.122 4.079 56810684 64.966 2.254 4.079 16335843 64.966 8.610 4.079 78824880 64.969 1.321 4.079 56348848 64.983 9.127 4.078 11225457 65.105 4.779 3.894 56359352 65.117 7.768 4.029 10845400 65.118 0.845 4.024 7693562 65.120 8.945 4.026 18615904 65.124 4.019 3.898 163408000 65.124 3.901 4.025 161668496 65.127 7.778 3.901 11799161 65.128 4.779 4.025 48710520 65.144 8.951 3.896 14858473 65.145 0.839 3.903 10525447 65.172 8.050 4.026 4720024 65.183 8.618 3.804 16891658 65.210 8.614 3.738 17517082 65.222 4.795 3.738 66859536 65.224 9.051 3.797 22302448 65.225 2.300 3.800 12931974 65.225 1.957 3.741 7994911 65.233 9.047 3.735 19162874 65.233 4.794 3.798 79915944 65.251 1.959 3.802 7955368 65.252 1.742 3.738 5390052 65.265 2.304 3.737 13027377 65.273 1.650 3.801 5534060 65.277 1.747 3.799 5665580 65.280 3.799 3.736 432987616 65.280 3.742 3.796 619707392 65.631 4.394 4.033 54118156 65.678 10.420 4.037 14921243 65.678 8.612 4.035 5320272 65.678 7.670 4.035 9426781 65.678 1.424 4.038 62026896 65.729 6.975 4.046 5148612 65.892 7.577 3.962 4754593 65.923 9.490 3.989 4830106 65.931 4.842 4.080 27013850 65.931 4.833 3.984 31943944 65.931 9.466 4.079 4785321 66.361 7.338 4.457 6308474 66.393 2.750 4.456 21993104 66.412 2.001 4.455 19280306 66.426 2.401 4.456 50533192 66.429 3.871 4.453 8553110 66.435 1.811 4.457 24516248 66.438 2.172 4.460 13807858 66.462 9.143 4.453 6805043 68.092 3.273 4.233 5125163 68.109 0.401 4.236 10470437 68.114 8.591 4.239 10272522 68.127 3.854 4.235 55079828 68.128 8.117 4.239 7061173 68.130 1.105 4.236 78008608 69.070 1.263 4.379 87174936 69.152 9.133 4.385 4489020 69.169 7.676 4.382 8886394 69.169 4.441 4.382 237070448 69.504 8.595 4.377 5482728 69.557 1.425 4.382 91808120 69.576 4.049 4.381 59844176 69.597 10.416 4.385 11415367 70.205 8.952 3.960 9298011 70.231 8.219 3.961 7487404 70.267 4.469 4.463 535463680 70.271 1.183 4.462 142161712 70.277 6.107 3.961 43029128 70.278 0.869 3.962 53932048 70.281 4.855 3.962 34134460 70.288 0.536 3.961 29669522 70.290 8.491 4.463 6173652 70.639 1.464 4.014 9077211 70.678 2.297 4.018 11643916 70.690 1.748 4.017 7829118 70.697 4.028 4.018 357408128 70.700 7.580 4.015 9362941 70.708 1.073 4.019 81147160 70.713 8.577 4.014 12727502 70.719 4.405 4.017 41665292 71.067 5.155 3.837 13181280 71.140 2.171 3.840 49568008 71.152 1.047 3.841 61763964 71.172 8.604 3.840 24894186 71.180 5.703 3.844 5204055 71.240 0.777 3.845 4798695 71.244 9.429 3.840 4839532 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Caliph 1 4536.13 . . . 16782 2 2 H 1 H 2 10626.300 . . . 16782 2 3 H 1 HC 1 15243.902 . . . 16782 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16782 2 stop_ save_ save_Cnoesy_arom.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_arom.list _Spectral_peak_list.Entry_ID 16782 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 114.738 6.912 7.348 24791126 114.837 7.344 7.342 132408960 117.227 0.746 6.580 33556124 117.247 0.421 6.579 19190400 117.344 6.766 6.578 212414032 117.935 1.535 6.556 15305790 117.968 6.997 6.564 157603456 117.972 1.453 6.565 20608664 118.008 1.246 6.565 28598702 118.013 1.684 6.560 25203842 118.390 0.867 6.744 13680234 118.426 6.749 6.748 273077120 118.441 1.160 6.747 22468432 118.626 6.623 6.751 59096244 121.656 0.841 6.909 19726582 121.672 6.912 6.915 176480192 121.733 7.369 6.910 20624294 124.159 7.346 6.905 24507906 124.222 6.912 6.910 198377968 124.238 0.846 6.903 19085386 127.598 7.189 7.189 187005712 127.690 9.706 7.186 21605574 129.482 7.208 6.341 24981942 129.483 0.672 6.341 13081379 129.564 0.539 6.335 13220419 131.408 7.260 6.896 206815488 131.516 1.221 7.211 16398431 131.570 0.189 7.201 17767122 131.589 0.675 7.207 18225804 131.591 2.500 7.204 21279196 131.597 0.774 7.197 33758808 131.607 3.253 7.200 33265398 131.610 5.220 7.198 30295602 131.615 2.137 7.202 20822978 131.638 6.345 7.200 53104060 131.688 6.773 6.769 183148464 131.759 3.062 6.764 22282584 131.829 2.883 7.126 12664958 132.200 2.174 6.617 15298337 132.230 6.749 6.613 63028180 132.346 1.871 6.616 15236842 132.997 5.321 6.994 14247336 133.036 2.171 6.993 19721114 133.072 2.040 6.990 19059114 133.101 2.938 6.995 31783882 133.121 6.564 6.996 118295976 133.209 2.881 6.993 25709682 133.749 0.739 6.764 25787280 133.753 8.943 6.761 20582730 133.758 2.730 6.763 17481996 133.813 6.583 6.764 222748816 133.888 2.445 6.765 26469808 133.937 6.767 6.764 591593216 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Carom 1 6413.526 . . . 16782 3 2 H 1 H 2 10201.248 . . . 16782 3 3 H 1 HC 1 15243.902 . . . 16782 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16782 3 stop_ save_ save_4D_ccnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 4D_ccnoesy.list _Spectral_peak_list.Entry_ID 16782 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $NC_sample_in_D2O _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '4D CC NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 4 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 w4 Data Height 13.746 29.513 -0.037 6.578 51290 13.895 20.721 0.773 0.771 -457208 13.895 15.938 -0.097 6.561 343797 13.895 30.220 -0.253 6.556 291461 13.895 16.133 0.018 6.769 141807 13.895 21.650 0.509 0.404 -83915 13.895 26.538 0.734 0.378 62963 13.895 14.043 0.964 0.393 79592 13.895 14.197 0.944 0.340 -54671 13.895 13.533 0.578 0.579 6030272 13.895 14.860 2.027 0.580 -61483 13.895 19.779 1.715 0.577 -63984 13.895 17.730 0.872 0.576 225427 13.895 16.393 0.390 0.602 88930 13.895 22.386 1.088 0.514 61363 13.895 23.562 1.222 0.612 -67929 13.895 23.562 1.222 0.612 -67929 13.895 27.604 1.036 0.575 78928 13.895 27.513 1.256 0.576 92417 13.895 28.900 1.635 0.614 -70742 13.895 28.925 1.635 0.525 -69044 13.895 33.512 1.809 0.579 35455 13.895 32.892 5.504 0.565 -21141 13.895 20.603 2.542 0.578 -36820 13.895 18.684 2.449 0.584 -35549 13.895 22.386 1.088 0.514 61363 13.895 23.562 1.222 0.612 -67929 13.895 13.970 0.720 0.721 6208858 13.895 20.435 1.416 0.722 -100204 13.895 26.898 1.522 0.756 -55257 13.895 24.729 1.371 0.761 -152764 13.895 24.729 1.371 0.761 -152764 13.895 16.386 0.393 0.720 357328 13.895 16.315 0.397 0.781 -38078 13.895 18.192 1.346 0.742 -100802 13.895 14.130 0.380 0.749 -92655 13.895 14.130 0.380 0.749 -92655 13.895 27.780 1.205 0.723 235333 13.895 28.868 1.633 0.736 -95488 13.895 27.778 0.695 0.719 336105 13.895 23.410 0.734 0.736 -894450 14.258 19.230 0.170 0.378 98875 14.269 17.772 0.757 0.377 184935 14.273 14.173 0.378 0.377 3723252 14.278 23.185 3.834 0.375 98801 14.278 32.824 -0.111 0.376 -113440 14.292 16.755 1.721 0.378 -73688 14.311 32.384 0.743 0.724 141665 14.313 19.948 4.160 0.377 47739 14.339 26.556 1.520 0.375 77877 14.355 29.490 -0.022 6.538 345591 14.428 14.431 4.528 0.370 24096 14.483 28.053 1.166 0.765 20552 14.506 22.297 1.091 0.375 63060 14.550 20.850 2.873 6.550 22947 14.688 28.114 0.774 0.771 -219542 14.727 19.999 1.509 0.753 -54899 14.748 25.245 0.316 0.757 60076 14.764 20.122 4.039 0.756 74203 14.767 26.417 1.436 0.755 66385 14.818 14.702 0.743 0.767 1513026 14.837 28.582 -0.405 6.722 103760 14.839 14.801 -0.272 6.721 571710 14.878 20.921 1.135 6.720 -51141 16.006 16.012 0.052 6.769 167989 16.368 24.916 1.369 0.673 206053 16.381 23.794 0.119 0.674 143855 16.401 18.206 4.713 0.401 53711 16.411 26.804 1.641 0.401 39718 16.428 27.758 0.685 0.401 88470 16.431 21.789 3.124 0.401 -83863 16.442 27.797 1.211 0.399 73273 16.445 16.383 0.397 0.399 8888590 16.447 13.962 0.719 0.399 376577 16.452 20.477 1.412 0.400 -234500 16.485 16.560 1.829 0.689 49227 16.512 30.112 -0.257 0.396 -34030 16.562 25.245 0.317 0.688 123940 16.609 26.306 0.889 0.694 52749 16.677 16.638 0.702 0.697 4861052 16.717 19.995 1.508 0.698 -76351 16.736 19.440 4.115 0.699 135126 16.798 26.477 1.453 0.700 47491 16.815 33.171 0.810 0.846 -290118 16.836 16.818 0.846 0.847 10127174 16.851 18.883 4.261 0.847 194667 16.867 16.646 2.745 0.846 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32.791 -0.110 0.523 -239034 17.868 17.848 0.523 0.523 3270813 17.868 21.861 0.659 0.522 248402 17.875 21.634 1.131 0.522 -83214 17.886 21.847 0.650 0.754 169872 17.917 27.653 0.662 0.528 44213 17.921 27.697 0.928 0.520 44968 18.091 17.973 -0.121 6.914 46085 18.111 25.808 6.330 0.530 -20155 18.455 18.426 1.406 0.540 64749 19.225 19.225 0.167 0.167 2387822 20.280 19.833 4.107 0.674 313989 20.280 32.749 2.123 0.674 298441 20.403 26.910 -0.046 0.287 -31522 20.407 19.256 4.767 0.295 43142 20.432 16.015 1.582 0.288 73181 20.433 23.247 0.281 0.287 70072 20.437 33.547 1.575 0.288 136125 20.446 20.423 0.287 0.289 4247902 20.447 25.053 0.816 0.289 161933 20.448 23.540 0.788 0.289 120285 20.469 20.446 0.692 0.304 104598 20.612 20.582 -0.112 6.878 186862 20.735 20.580 -0.111 6.912 80292 20.735 21.004 2.921 6.912 -89638 20.803 19.830 4.107 0.769 273843 20.822 21.065 2.921 7.996 -73857 20.824 32.758 2.120 0.770 261004 20.843 24.291 0.230 0.484 116567 20.845 20.767 0.488 0.485 3830230 20.858 22.161 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33.902 4.368 0.803 -156750 23.629 26.881 1.465 0.796 122322 23.633 31.974 2.225 1.297 145261 23.633 21.110 1.088 1.297 389618 23.634 23.366 4.065 1.297 255258 23.637 29.354 5.087 0.793 -105786 23.646 23.614 1.300 1.298 4517172 23.654 23.538 0.770 -0.182 86251 23.664 16.080 1.551 0.804 24540 23.667 21.303 4.449 1.298 157517 23.672 20.996 0.078 0.805 44829 23.682 20.349 0.284 0.746 36455 23.800 16.290 0.674 0.123 124396 23.806 16.630 0.357 0.120 76013 23.815 17.800 6.128 0.120 -30864 23.822 13.533 0.677 0.121 70186 23.830 25.229 0.324 0.124 129792 23.830 23.768 0.113 0.741 -60497 23.841 25.827 0.925 0.121 62796 23.846 23.830 0.120 0.122 2528456 23.863 32.556 4.321 0.123 -73919 23.899 23.871 0.176 7.172 315061 24.134 20.783 0.483 -0.192 33308 24.205 27.971 -0.267 0.235 -25511 24.208 18.809 4.362 7.188 -20177 24.219 24.162 -0.198 -0.197 859985 24.242 24.261 0.228 -0.199 116210 24.264 31.902 4.522 0.238 -44367 24.281 28.653 2.417 7.189 17375 24.287 20.371 4.119 0.237 34283 24.290 26.107 0.976 0.237 49405 24.302 20.783 0.488 0.236 111273 24.305 24.275 0.234 0.236 1952518 24.325 24.157 -0.195 0.236 102900 24.787 24.858 1.381 -0.201 36279 24.797 24.771 1.379 0.244 106087 24.817 24.825 1.372 0.210 104209 24.822 24.752 1.377 0.896 312596 24.849 28.926 1.609 0.896 70426 24.953 23.586 0.968 0.923 655083 25.034 33.276 5.124 0.813 -78530 25.048 23.749 1.605 0.809 -112725 25.087 25.075 0.821 -0.171 103141 25.094 16.745 1.863 0.808 110774 25.111 25.089 0.808 0.801 17450942 25.121 25.097 0.813 0.337 332302 25.140 14.244 4.166 0.795 59142 25.148 21.447 1.528 0.796 -151303 25.170 33.446 4.380 0.919 -51010 25.220 21.369 1.429 0.919 -119046 25.248 25.191 0.922 0.920 10636819 25.252 29.380 5.090 0.800 -33142 25.253 21.354 1.787 0.921 -137357 25.254 26.864 0.324 0.321 75833 25.260 16.115 1.559 0.807 32731 25.277 27.198 1.481 0.918 205774 25.326 20.025 1.507 0.318 -31173 25.327 17.875 1.246 0.321 -32023 25.331 23.858 0.120 0.319 150267 25.334 14.803 0.762 0.316 48577 25.337 16.449 0.681 0.317 119691 25.342 25.247 0.320 0.318 2244184 25.387 21.586 0.533 0.319 98588 25.396 15.343 2.272 0.918 -33103 25.399 22.614 1.430 0.869 -130874 25.400 15.936 1.582 0.864 34965 25.405 26.689 -0.009 0.323 -29609 25.413 20.971 0.082 0.868 25905 25.521 28.139 -0.223 0.318 -31073 25.556 17.709 6.124 0.314 -27609 25.570 13.724 4.267 0.471 35956 25.577 32.778 -0.110 0.469 -40364 25.594 27.250 1.219 0.470 81992 25.599 15.179 3.671 0.470 49856 25.604 19.294 0.152 0.473 36171 25.605 29.106 3.272 0.471 -34420 25.611 19.906 1.581 0.469 -79182 25.615 21.913 0.526 0.469 211410 25.619 25.596 0.471 0.470 2954150 25.619 27.289 0.462 0.468 88733 25.624 30.457 1.643 0.470 35973 25.631 19.832 1.416 0.468 -67251 25.703 20.240 4.386 0.471 43366 25.787 21.343 0.648 6.313 -24899 25.935 23.903 0.127 0.914 46695 25.964 27.716 0.181 7.161 91968 25.978 25.915 0.141 7.133 325099 26.020 25.972 6.322 6.322 95452 26.095 27.922 0.181 6.322 45448 26.441 26.465 0.294 7.280 232779 27.458 27.766 -0.126 7.241 37531 27.739 25.793 0.182 7.206 87540 27.790 27.673 0.223 7.260 219607 27.867 27.873 0.182 7.175 762149 27.957 27.868 -0.124 6.867 499156 28.057 27.855 0.142 7.007 120545 28.057 27.370 -0.030 7.007 157456 28.155 27.976 -0.232 6.772 133897 28.155 27.612 0.162 6.772 31795 28.624 27.915 -0.131 6.836 88736 28.624 29.370 -0.040 6.836 42040 28.689 18.331 1.871 6.599 30167 28.689 28.638 -0.406 6.589 349438 28.707 14.784 -0.273 6.590 124573 29.496 29.483 -0.021 6.972 1431486 29.502 14.273 -0.455 6.972 357464 29.519 16.299 2.138 6.973 44884 29.521 20.340 2.905 6.972 83579 29.627 16.275 0.021 6.996 57264 30.217 30.227 -0.254 6.743 1006861 30.587 16.015 -0.094 6.729 33609 31.408 33.902 0.908 7.305 50928 31.539 16.427 0.004 7.343 21424 31.809 25.092 0.827 7.328 22956 31.891 31.836 0.325 7.316 291923 31.927 20.710 -0.113 7.317 -46240 32.179 29.410 3.500 7.319 16518 32.400 32.246 1.766 0.794 26599 32.522 31.047 2.286 0.742 -70295 32.532 32.592 1.191 0.770 34589 32.534 32.460 1.761 0.749 36386 32.541 19.326 4.035 0.743 -143334 32.554 27.571 1.423 0.742 -203720 32.555 22.030 1.029 0.743 -200581 32.560 27.553 1.143 0.742 -198549 32.580 24.821 1.384 0.753 -57850 32.640 32.575 0.738 -0.105 55106 32.706 32.541 0.756 -0.139 49874 32.715 16.262 0.408 0.772 -29192 32.727 33.902 0.900 7.303 141405 32.746 27.648 0.667 -0.114 -79442 32.764 14.168 0.377 -0.109 -144819 32.772 21.440 1.149 -0.108 43387 32.773 21.871 0.636 -0.110 -103193 32.786 19.246 0.167 -0.109 -165803 32.786 17.808 0.760 -0.107 -72411 32.790 32.785 -0.109 -0.111 4588444 32.794 27.554 0.907 -0.110 -71350 32.795 27.445 1.251 -0.114 -38610 32.799 28.737 1.638 0.764 -37324 32.802 17.854 0.525 -0.109 -222776 32.803 21.902 0.538 -0.111 -141424 32.818 22.421 1.078 -0.108 -47725 32.822 25.575 0.469 -0.117 -52362 32.837 16.356 0.002 7.337 46227 32.970 18.538 1.432 0.822 -56169 33.062 29.155 3.990 0.819 -35167 33.153 27.141 1.421 0.815 -304365 33.169 20.999 2.909 0.814 37961 33.175 19.028 1.725 0.818 134882 33.175 18.871 4.261 0.817 -113633 33.181 27.160 1.084 0.816 -437899 33.189 16.756 0.859 0.818 -336842 33.196 33.116 0.819 0.818 13911398 33.225 21.394 1.049 0.816 -151856 33.226 32.982 1.149 0.742 26648 33.942 18.568 1.428 0.821 188799 33.942 21.270 1.145 0.823 -99566 33.942 21.032 1.164 0.779 50423 33.942 16.831 0.842 0.847 418170 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Caliph 1 3121.342 . . . 16782 4 2 C 13 C 2 3121.342 . . . 16782 4 3 H 1 HC 2 4197.272 . . . 16782 4 4 H 1 HC 1 8000 . . . 16782 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16782 4 stop_ save_