data_6599 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6599 _Entry.Title ; Solution Structure of Bacillus subtilis s-BCCP holo-form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-14 _Entry.Accession_date 2005-04-28 _Entry.Last_release_date 2007-01-26 _Entry.Original_release_date 2007-01-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gaofeng Cui . . . 6599 2 Bin Xia . . . 6599 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6599 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 544 6599 '13C chemical shifts' 314 6599 '15N chemical shifts' 77 6599 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-01-26 2005-04-14 original author . 6599 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6600 'simple protein form' 6599 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6599 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16699181 _Citation.Full_citation . _Citation.Title ; Identification and solution structures of a single-domain biotin/lipoyl attachment protein from bacillus subtilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 29 _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 20598 _Citation.Page_last 20607 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gaofeng Cui . . . 6599 1 2 Beiyan Nan . . . 6599 1 3 Jicheng Hu . . . 6599 1 4 Yiping Wang . . . 6599 1 5 Changwen Jin . . . 6599 1 6 Bin Xia . . . 6599 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Bacillus subtilis' 6599 1 'single-domain Biotin Carboxyl Carrier Protein' 6599 1 'solution structure' 6599 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BCCP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BCCP _Assembly.Entry_ID 6599 _Assembly.ID 1 _Assembly.Name 'Biotin Carboxyl Carrier Protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6599 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Biotin Carboxyl Carrier Protein' 1 $s-BCCP . . . native . . . . . 6599 1 2 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL 2 $BTI . . . native . . . . . 6599 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 LYS 34 34 NZ . 2 . 2 BTI 1 1 C11 . . . . . . . . . . 6599 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1Z6H . . . . . . 6599 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Biotin Carboxyl Carrier Protein' system 6599 1 BCCP abbreviation 6599 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_s-BCCP _Entity.Sf_category entity _Entity.Sf_framecode s-BCCP _Entity.Entry_ID 6599 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Biotin Carboxyl Carrier Protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TVSIQMAGNLWKVHVKAGDQ IEKGQEVAILESMKMEIPIV ADRSGIVKEVKKKEGDFVNE GDVLLELSNSTQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6600 . s-BCCP . . . . . 100.00 72 100.00 100.00 4.74e-42 . . . . 6599 1 2 no PDB 1Z6H . "Solution Structure Of Bacillus Subtilis Blap Biotinylated- Form" . . . . . 100.00 72 100.00 100.00 4.74e-42 . . . . 6599 1 3 no PDB 1Z7T . "Solution Structure Of Bacillus Subtilis Blap Apo-Form" . . . . . 100.00 72 100.00 100.00 4.74e-42 . . . . 6599 1 4 no PDB 2B8F . "Solution Structure Of Bacillus Subtilis Blap Apo Form (Energy Minimized Mean Structure)" . . . . . 100.00 72 100.00 100.00 4.74e-42 . . . . 6599 1 5 no PDB 2B8G . "Solution Structure Of Bacillus Subtilis Blap Biotinylated- Form (Energy Minimized Mean Structure)" . . . . . 100.00 72 100.00 100.00 4.74e-42 . . . . 6599 1 6 no DBJ BAI85513 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Bacillus subtilis subsp. natto BEST195]" . . . . . 93.06 67 98.51 98.51 9.92e-38 . . . . 6599 1 7 no DBJ BAM52478 . "acetyl-CoA carboxylase biotin carboxyl carrierprotein subunit [Bacillus subtilis BEST7613]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 8 no DBJ BAM58054 . "acetyl-CoA carboxylase biotin carboxyl carrierprotein subunit [Bacillus subtilis BEST7003]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 9 no DBJ GAK81515 . "acyl-CoA carboxylase; biotinylated subunit [Bacillus subtilis Miyagi-4]" . . . . . 100.00 73 98.61 98.61 2.52e-41 . . . . 6599 1 10 no EMBL CAX52627 . "acyl-CoA carboxylase; biotinylated subunit [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 11 no EMBL CEI57017 . "biotin/lipoyl attachment protein [Bacillus subtilis]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 12 no EMBL CEJ77441 . "biotin/lipoyl attachment protein [Bacillus sp.]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 13 no GB ADV92730 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Bacillus subtilis BSn5]" . . . . . 100.00 73 98.61 98.61 2.52e-41 . . . . 6599 1 14 no GB AEP91001 . "putative glutaconyl-CoA decarboxylase activity YngXX [Bacillus subtilis subsp. subtilis str. RO-NN-1]" . . . . . 100.00 73 97.22 98.61 1.60e-40 . . . . 6599 1 15 no GB AFQ57759 . "Acyl-CoA carboxylase [Bacillus subtilis QB928]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 16 no GB AGE63668 . "propionyl-CoA carboxylase alpha chain [Bacillus subtilis XF-1]" . . . . . 93.06 67 97.01 98.51 5.46e-37 . . . . 6599 1 17 no GB AGG61199 . "acyl-CoA carboxylase,biotinylated subunit YngHB [Bacillus subtilis subsp. subtilis 6051-HGW]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 18 no REF WP_003245519 . "acetyl-CoA carboxylase [Bacillus subtilis]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 19 no REF WP_014476962 . "acetyl-CoA carboxylase [Bacillus subtilis]" . . . . . 100.00 73 97.22 98.61 1.60e-40 . . . . 6599 1 20 no REF WP_014479957 . "acetyl-CoA carboxylase [Bacillus subtilis]" . . . . . 100.00 73 98.61 98.61 2.52e-41 . . . . 6599 1 21 no REF WP_015383786 . "propionyl-CoA carboxylase alpha chain [Bacillus subtilis]" . . . . . 93.06 67 97.01 98.51 5.46e-37 . . . . 6599 1 22 no REF WP_031600576 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Bacillus subtilis]" . . . . . 93.06 67 98.51 98.51 9.92e-38 . . . . 6599 1 23 no SP C0H419 . "RecName: Full=Biotin/lipoyl attachment protein; Short=BLAP [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 73 100.00 100.00 5.25e-42 . . . . 6599 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Biotin Carboxyl Carrier Protein' common 6599 1 s-BCCP abbreviation 6599 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 THR . 6599 1 2 3 VAL . 6599 1 3 4 SER . 6599 1 4 5 ILE . 6599 1 5 6 GLN . 6599 1 6 7 MET . 6599 1 7 8 ALA . 6599 1 8 9 GLY . 6599 1 9 10 ASN . 6599 1 10 11 LEU . 6599 1 11 12 TRP . 6599 1 12 13 LYS . 6599 1 13 14 VAL . 6599 1 14 15 HIS . 6599 1 15 16 VAL . 6599 1 16 17 LYS . 6599 1 17 18 ALA . 6599 1 18 19 GLY . 6599 1 19 20 ASP . 6599 1 20 21 GLN . 6599 1 21 22 ILE . 6599 1 22 23 GLU . 6599 1 23 24 LYS . 6599 1 24 25 GLY . 6599 1 25 26 GLN . 6599 1 26 27 GLU . 6599 1 27 28 VAL . 6599 1 28 29 ALA . 6599 1 29 30 ILE . 6599 1 30 31 LEU . 6599 1 31 32 GLU . 6599 1 32 33 SER . 6599 1 33 34 MET . 6599 1 34 35 LYS . 6599 1 35 36 MET . 6599 1 36 37 GLU . 6599 1 37 38 ILE . 6599 1 38 39 PRO . 6599 1 39 40 ILE . 6599 1 40 41 VAL . 6599 1 41 42 ALA . 6599 1 42 43 ASP . 6599 1 43 44 ARG . 6599 1 44 45 SER . 6599 1 45 46 GLY . 6599 1 46 47 ILE . 6599 1 47 48 VAL . 6599 1 48 49 LYS . 6599 1 49 50 GLU . 6599 1 50 51 VAL . 6599 1 51 52 LYS . 6599 1 52 53 LYS . 6599 1 53 54 LYS . 6599 1 54 55 GLU . 6599 1 55 56 GLY . 6599 1 56 57 ASP . 6599 1 57 58 PHE . 6599 1 58 59 VAL . 6599 1 59 60 ASN . 6599 1 60 61 GLU . 6599 1 61 62 GLY . 6599 1 62 63 ASP . 6599 1 63 64 VAL . 6599 1 64 65 LEU . 6599 1 65 66 LEU . 6599 1 66 67 GLU . 6599 1 67 68 LEU . 6599 1 68 69 SER . 6599 1 69 70 ASN . 6599 1 70 71 SER . 6599 1 71 72 THR . 6599 1 72 73 GLN . 6599 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 . THR 1 1 6599 1 . VAL 2 2 6599 1 . SER 3 3 6599 1 . ILE 4 4 6599 1 . GLN 5 5 6599 1 . MET 6 6 6599 1 . ALA 7 7 6599 1 . GLY 8 8 6599 1 . ASN 9 9 6599 1 . LEU 10 10 6599 1 . TRP 11 11 6599 1 . LYS 12 12 6599 1 . VAL 13 13 6599 1 . HIS 14 14 6599 1 . VAL 15 15 6599 1 . LYS 16 16 6599 1 . ALA 17 17 6599 1 . GLY 18 18 6599 1 . ASP 19 19 6599 1 . GLN 20 20 6599 1 . ILE 21 21 6599 1 . GLU 22 22 6599 1 . LYS 23 23 6599 1 . GLY 24 24 6599 1 . GLN 25 25 6599 1 . GLU 26 26 6599 1 . VAL 27 27 6599 1 . ALA 28 28 6599 1 . ILE 29 29 6599 1 . LEU 30 30 6599 1 . GLU 31 31 6599 1 . SER 32 32 6599 1 . MET 33 33 6599 1 . LYS 34 34 6599 1 . MET 35 35 6599 1 . GLU 36 36 6599 1 . ILE 37 37 6599 1 . PRO 38 38 6599 1 . ILE 39 39 6599 1 . VAL 40 40 6599 1 . ALA 41 41 6599 1 . ASP 42 42 6599 1 . ARG 43 43 6599 1 . SER 44 44 6599 1 . GLY 45 45 6599 1 . ILE 46 46 6599 1 . VAL 47 47 6599 1 . LYS 48 48 6599 1 . GLU 49 49 6599 1 . VAL 50 50 6599 1 . LYS 51 51 6599 1 . LYS 52 52 6599 1 . LYS 53 53 6599 1 . GLU 54 54 6599 1 . GLY 55 55 6599 1 . ASP 56 56 6599 1 . PHE 57 57 6599 1 . VAL 58 58 6599 1 . ASN 59 59 6599 1 . GLU 60 60 6599 1 . GLY 61 61 6599 1 . ASP 62 62 6599 1 . VAL 63 63 6599 1 . LEU 64 64 6599 1 . LEU 65 65 6599 1 . GLU 66 66 6599 1 . LEU 67 67 6599 1 . SER 68 68 6599 1 . ASN 69 69 6599 1 . SER 70 70 6599 1 . THR 71 71 6599 1 . GLN 72 72 6599 1 stop_ save_ save_BTI _Entity.Sf_category entity _Entity.Sf_framecode BTI _Entity.Entry_ID 6599 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label $chem_comp_BTI _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL common 6599 2 BTI abbreviation 6599 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . BTI . 6599 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . BTI 1 1 6599 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6599 _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 $s-BCCP . 1423 . . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 6599 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 6599 _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 $s-BCCP . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6599 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BTI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BTI _Chem_comp.Entry_ID 6599 _Chem_comp.ID BTI _Chem_comp.Provenance . _Chem_comp.Name 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BTI _Chem_comp.PDB_code BTI _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H12 O1' _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL common 6599 BTI BTI abbreviation 6599 BTI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C11 . C11 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI O11 . O11 . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C10 . C10 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C9 . C9 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C8 . C8 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C7 . C7 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C2 . C2 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI S1 . S1 . . S . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C6 . C6 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C5 . C5 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI N3 . N3 . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C3 . C3 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI O3 . O3 . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI N2 . N2 . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI C4 . C4 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI HN3 . HN3 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI HN2 . HN2 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H4 . H4 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H2 . H2 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H62 . H62 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H63 . H63 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H5 . H5 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H72 . H72 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H73 . H73 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H82 . H82 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H83 . H83 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H92 . H92 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H93 . H93 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H102 . H102 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI H103 . H103 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6599 BTI stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . C11 . 6599 BTI . O11 . 6599 BTI . C10 . 6599 BTI . C9 . 6599 BTI . C8 . 6599 BTI . C7 . 6599 BTI . C2 . 6599 BTI . S1 . 6599 BTI . C6 . 6599 BTI . C5 . 6599 BTI . N3 . 6599 BTI . C3 . 6599 BTI . O3 . 6599 BTI . N2 . 6599 BTI . C4 . 6599 BTI . HN3 . 6599 BTI . HN2 . 6599 BTI . H4 . 6599 BTI . H2 . 6599 BTI . H62 . 6599 BTI . H63 . 6599 BTI . H5 . 6599 BTI . H72 . 6599 BTI . H73 . 6599 BTI . H82 . 6599 BTI . H83 . 6599 BTI . H92 . 6599 BTI . H93 . 6599 BTI . H102 . 6599 BTI . H103 . 6599 BTI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C11 O11 . . . . 6599 BTI 2 . SING C11 C10 . . . . 6599 BTI 3 . SING C10 C9 . . . . 6599 BTI 4 . SING C10 H102 . . . . 6599 BTI 5 . SING C10 H103 . . . . 6599 BTI 6 . SING C9 C8 . . . . 6599 BTI 7 . SING C9 H92 . . . . 6599 BTI 8 . SING C9 H93 . . . . 6599 BTI 9 . SING C8 C7 . . . . 6599 BTI 10 . SING C8 H82 . . . . 6599 BTI 11 . SING C8 H83 . . . . 6599 BTI 12 . SING C7 C2 . . . . 6599 BTI 13 . SING C7 H72 . . . . 6599 BTI 14 . SING C7 H73 . . . . 6599 BTI 15 . SING C2 S1 . . . . 6599 BTI 16 . SING C2 C4 . . . . 6599 BTI 17 . SING C2 H2 . . . . 6599 BTI 18 . SING S1 C6 . . . . 6599 BTI 19 . SING C6 C5 . . . . 6599 BTI 20 . SING C6 H62 . . . . 6599 BTI 21 . SING C6 H63 . . . . 6599 BTI 22 . SING C5 N3 . . . . 6599 BTI 23 . SING C5 C4 . . . . 6599 BTI 24 . SING C5 H5 . . . . 6599 BTI 25 . SING N3 C3 . . . . 6599 BTI 26 . SING N3 HN3 . . . . 6599 BTI 27 . SING C3 O3 . . . . 6599 BTI 28 . SING C3 N2 . . . . 6599 BTI 29 . SING N2 C4 . . . . 6599 BTI 30 . SING N2 HN2 . . . . 6599 BTI 31 . SING C4 H4 . . . . 6599 BTI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6599 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Biotin Carboxyl Carrier Protein' '[U-13C; U-15N]' . . 1 $s-BCCP . . 1.2 . . mM . . . . 6599 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6599 1 3 H2O . . . . . . . 90 . . % . . . . 6599 1 4 D2O . . . . . . . 10 . . % . . . . 6599 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6599 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 6599 1 temperature 298 . K 6599 1 'ionic strength' 150 . mM 6599 1 pressure 1 . atm 6599 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6599 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6599 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6599 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details 'Frank Delaglio' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6599 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6599 _Software.ID 3 _Software.Name NMRView _Software.Version 5 _Software.Details 'Bruce Johnson' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6599 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6599 _Software.ID 4 _Software.Name CYANA _Software.Version 1.0.6 _Software.Details 'Peter Guntert' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6599 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6599 _Software.ID 5 _Software.Name AMBER _Software.Version 7.0 _Software.Details 'David Case' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6599 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6599 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6599 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 600 . . . 6599 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 6599 _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 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6599 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6599 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6599 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6599 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6599 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6599 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6599 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm . . . 1.000000000 . . . . . . . . . 6599 1 C 13 DSS 'methyl protons' . . . . ppm . . . 0.251449530 . . . . . . . . . 6599 1 N 15 DSS 'methyl protons' . . . . ppm . . . 0.101329118 . . . . . . . . . 6599 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6599 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 13C-separated NOESY' 1 $sample_1 . 6599 1 2 '3D 15N-separated NOESY' 1 $sample_1 . 6599 1 3 '2D NOESY' 1 $sample_1 . 6599 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 VAL HA H 1 4.522 0.02 . 1 . . . . . . . . 6599 1 2 . 1 1 2 2 VAL HB H 1 1.813 0.02 . 1 . . . . . . . . 6599 1 3 . 1 1 2 2 VAL HG11 H 1 1.009 0.02 . 2 . . . . . . . . 6599 1 4 . 1 1 2 2 VAL HG12 H 1 1.009 0.02 . 2 . . . . . . . . 6599 1 5 . 1 1 2 2 VAL HG13 H 1 1.009 0.02 . 2 . . . . . . . . 6599 1 6 . 1 1 2 2 VAL HG21 H 1 0.886 0.02 . 2 . . . . . . . . 6599 1 7 . 1 1 2 2 VAL HG22 H 1 0.886 0.02 . 2 . . . . . . . . 6599 1 8 . 1 1 2 2 VAL HG23 H 1 0.886 0.02 . 2 . . . . . . . . 6599 1 9 . 1 1 2 2 VAL C C 13 175.234 0.25 . 1 . . . . . . . . 6599 1 10 . 1 1 2 2 VAL CA C 13 62.042 0.25 . 1 . . . . . . . . 6599 1 11 . 1 1 2 2 VAL CB C 13 33.562 0.25 . 1 . . . . . . . . 6599 1 12 . 1 1 2 2 VAL CG1 C 13 21.643 0.25 . 1 . . . . . . . . 6599 1 13 . 1 1 2 2 VAL CG2 C 13 20.827 0.25 . 1 . . . . . . . . 6599 1 14 . 1 1 3 3 SER H H 1 8.983 0.02 . 1 . . . . . . . . 6599 1 15 . 1 1 3 3 SER HA H 1 5.094 0.02 . 1 . . . . . . . . 6599 1 16 . 1 1 3 3 SER HB2 H 1 3.557 0.02 . 2 . . . . . . . . 6599 1 17 . 1 1 3 3 SER HB3 H 1 3.582 0.02 . 2 . . . . . . . . 6599 1 18 . 1 1 3 3 SER C C 13 172.269 0.25 . 1 . . . . . . . . 6599 1 19 . 1 1 3 3 SER CA C 13 57.357 0.25 . 1 . . . . . . . . 6599 1 20 . 1 1 3 3 SER CB C 13 65.112 0.25 . 1 . . . . . . . . 6599 1 21 . 1 1 3 3 SER N N 15 124.762 0.25 . 1 . . . . . . . . 6599 1 22 . 1 1 4 4 ILE H H 1 8.714 0.02 . 1 . . . . . . . . 6599 1 23 . 1 1 4 4 ILE HA H 1 4.001 0.02 . 1 . . . . . . . . 6599 1 24 . 1 1 4 4 ILE HB H 1 1.872 0.02 . 1 . . . . . . . . 6599 1 25 . 1 1 4 4 ILE HG12 H 1 1.087 0.02 . 1 . . . . . . . . 6599 1 26 . 1 1 4 4 ILE HG13 H 1 1.431 0.02 . 1 . . . . . . . . 6599 1 27 . 1 1 4 4 ILE HG21 H 1 0.904 0.02 . 1 . . . . . . . . 6599 1 28 . 1 1 4 4 ILE HG22 H 1 0.904 0.02 . 1 . . . . . . . . 6599 1 29 . 1 1 4 4 ILE HG23 H 1 0.904 0.02 . 1 . . . . . . . . 6599 1 30 . 1 1 4 4 ILE HD11 H 1 0.740 0.02 . 1 . . . . . . . . 6599 1 31 . 1 1 4 4 ILE HD12 H 1 0.740 0.02 . 1 . . . . . . . . 6599 1 32 . 1 1 4 4 ILE HD13 H 1 0.740 0.02 . 1 . . . . . . . . 6599 1 33 . 1 1 4 4 ILE C C 13 176.485 0.25 . 1 . . . . . . . . 6599 1 34 . 1 1 4 4 ILE CA C 13 60.724 0.25 . 1 . . . . . . . . 6599 1 35 . 1 1 4 4 ILE CB C 13 38.146 0.25 . 1 . . . . . . . . 6599 1 36 . 1 1 4 4 ILE CG1 C 13 27.536 0.25 . 2 . . . . . . . . 6599 1 37 . 1 1 4 4 ILE CG2 C 13 19.181 0.25 . 1 . . . . . . . . 6599 1 38 . 1 1 4 4 ILE CD1 C 13 13.347 0.25 . 1 . . . . . . . . 6599 1 39 . 1 1 4 4 ILE N N 15 122.564 0.25 . 1 . . . . . . . . 6599 1 40 . 1 1 5 5 GLN H H 1 9.312 0.02 . 1 . . . . . . . . 6599 1 41 . 1 1 5 5 GLN HA H 1 4.415 0.02 . 1 . . . . . . . . 6599 1 42 . 1 1 5 5 GLN HB2 H 1 2.303 0.02 . 2 . . . . . . . . 6599 1 43 . 1 1 5 5 GLN HB3 H 1 1.985 0.02 . 2 . . . . . . . . 6599 1 44 . 1 1 5 5 GLN HG2 H 1 2.495 0.02 . 2 . . . . . . . . 6599 1 45 . 1 1 5 5 GLN HG3 H 1 2.274 0.02 . 2 . . . . . . . . 6599 1 46 . 1 1 5 5 GLN HE21 H 1 7.438 0.02 . 2 . . . . . . . . 6599 1 47 . 1 1 5 5 GLN HE22 H 1 6.757 0.02 . 2 . . . . . . . . 6599 1 48 . 1 1 5 5 GLN C C 13 174.145 0.25 . 1 . . . . . . . . 6599 1 49 . 1 1 5 5 GLN CA C 13 56.454 0.25 . 1 . . . . . . . . 6599 1 50 . 1 1 5 5 GLN CB C 13 29.130 0.25 . 1 . . . . . . . . 6599 1 51 . 1 1 5 5 GLN CG C 13 33.467 0.25 . 1 . . . . . . . . 6599 1 52 . 1 1 5 5 GLN N N 15 126.127 0.25 . 1 . . . . . . . . 6599 1 53 . 1 1 5 5 GLN NE2 N 15 111.712 0.25 . 1 . . . . . . . . 6599 1 54 . 1 1 6 6 MET H H 1 7.295 0.02 . 1 . . . . . . . . 6599 1 55 . 1 1 6 6 MET HA H 1 4.502 0.02 . 1 . . . . . . . . 6599 1 56 . 1 1 6 6 MET HB2 H 1 1.950 0.02 . 2 . . . . . . . . 6599 1 57 . 1 1 6 6 MET HB3 H 1 1.858 0.02 . 2 . . . . . . . . 6599 1 58 . 1 1 6 6 MET HG2 H 1 2.369 0.02 . 1 . . . . . . . . 6599 1 59 . 1 1 6 6 MET HG3 H 1 2.369 0.02 . 1 . . . . . . . . 6599 1 60 . 1 1 6 6 MET HE1 H 1 2.055 0.02 . 1 . . . . . . . . 6599 1 61 . 1 1 6 6 MET HE2 H 1 2.055 0.02 . 1 . . . . . . . . 6599 1 62 . 1 1 6 6 MET HE3 H 1 2.055 0.02 . 1 . . . . . . . . 6599 1 63 . 1 1 6 6 MET C C 13 170.787 0.25 . 1 . . . . . . . . 6599 1 64 . 1 1 6 6 MET CA C 13 54.456 0.25 . 1 . . . . . . . . 6599 1 65 . 1 1 6 6 MET CB C 13 35.467 0.25 . 1 . . . . . . . . 6599 1 66 . 1 1 6 6 MET CG C 13 31.093 0.25 . 1 . . . . . . . . 6599 1 67 . 1 1 6 6 MET CE C 13 16.951 0.25 . 1 . . . . . . . . 6599 1 68 . 1 1 6 6 MET N N 15 118.346 0.25 . 1 . . . . . . . . 6599 1 69 . 1 1 7 7 ALA H H 1 8.043 0.02 . 1 . . . . . . . . 6599 1 70 . 1 1 7 7 ALA HA H 1 4.613 0.02 . 1 . . . . . . . . 6599 1 71 . 1 1 7 7 ALA HB1 H 1 1.537 0.02 . 1 . . . . . . . . 6599 1 72 . 1 1 7 7 ALA HB2 H 1 1.537 0.02 . 1 . . . . . . . . 6599 1 73 . 1 1 7 7 ALA HB3 H 1 1.537 0.02 . 1 . . . . . . . . 6599 1 74 . 1 1 7 7 ALA C C 13 178.460 0.25 . 1 . . . . . . . . 6599 1 75 . 1 1 7 7 ALA CA C 13 50.830 0.25 . 1 . . . . . . . . 6599 1 76 . 1 1 7 7 ALA CB C 13 20.199 0.25 . 1 . . . . . . . . 6599 1 77 . 1 1 7 7 ALA N N 15 119.867 0.25 . 1 . . . . . . . . 6599 1 78 . 1 1 8 8 GLY H H 1 7.925 0.02 . 1 . . . . . . . . 6599 1 79 . 1 1 8 8 GLY HA2 H 1 4.071 0.02 . 2 . . . . . . . . 6599 1 80 . 1 1 8 8 GLY HA3 H 1 3.989 0.02 . 2 . . . . . . . . 6599 1 81 . 1 1 8 8 GLY C C 13 170.485 0.25 . 1 . . . . . . . . 6599 1 82 . 1 1 8 8 GLY CA C 13 45.320 0.25 . 1 . . . . . . . . 6599 1 83 . 1 1 8 8 GLY N N 15 105.941 0.25 . 1 . . . . . . . . 6599 1 84 . 1 1 9 9 ASN H H 1 8.710 0.02 . 1 . . . . . . . . 6599 1 85 . 1 1 9 9 ASN HA H 1 5.319 0.02 . 1 . . . . . . . . 6599 1 86 . 1 1 9 9 ASN HB2 H 1 2.859 0.02 . 2 . . . . . . . . 6599 1 87 . 1 1 9 9 ASN HB3 H 1 2.593 0.02 . 2 . . . . . . . . 6599 1 88 . 1 1 9 9 ASN HD21 H 1 7.722 0.02 . 2 . . . . . . . . 6599 1 89 . 1 1 9 9 ASN HD22 H 1 6.726 0.02 . 2 . . . . . . . . 6599 1 90 . 1 1 9 9 ASN C C 13 175.657 0.25 . 1 . . . . . . . . 6599 1 91 . 1 1 9 9 ASN CA C 13 52.138 0.25 . 1 . . . . . . . . 6599 1 92 . 1 1 9 9 ASN CB C 13 41.216 0.25 . 1 . . . . . . . . 6599 1 93 . 1 1 9 9 ASN N N 15 117.043 0.25 . 1 . . . . . . . . 6599 1 94 . 1 1 9 9 ASN ND2 N 15 114.192 0.25 . 1 . . . . . . . . 6599 1 95 . 1 1 10 10 LEU H H 1 9.163 0.02 . 1 . . . . . . . . 6599 1 96 . 1 1 10 10 LEU HA H 1 4.310 0.02 . 1 . . . . . . . . 6599 1 97 . 1 1 10 10 LEU HB2 H 1 1.479 0.02 . 2 . . . . . . . . 6599 1 98 . 1 1 10 10 LEU HB3 H 1 1.687 0.02 . 2 . . . . . . . . 6599 1 99 . 1 1 10 10 LEU HG H 1 1.307 0.02 . 1 . . . . . . . . 6599 1 100 . 1 1 10 10 LEU HD11 H 1 0.629 0.02 . 2 . . . . . . . . 6599 1 101 . 1 1 10 10 LEU HD12 H 1 0.629 0.02 . 2 . . . . . . . . 6599 1 102 . 1 1 10 10 LEU HD13 H 1 0.629 0.02 . 2 . . . . . . . . 6599 1 103 . 1 1 10 10 LEU HD21 H 1 0.549 0.02 . 2 . . . . . . . . 6599 1 104 . 1 1 10 10 LEU HD22 H 1 0.549 0.02 . 2 . . . . . . . . 6599 1 105 . 1 1 10 10 LEU HD23 H 1 0.549 0.02 . 2 . . . . . . . . 6599 1 106 . 1 1 10 10 LEU C C 13 174.634 0.25 . 1 . . . . . . . . 6599 1 107 . 1 1 10 10 LEU CA C 13 55.524 0.25 . 1 . . . . . . . . 6599 1 108 . 1 1 10 10 LEU CB C 13 41.307 0.25 . 1 . . . . . . . . 6599 1 109 . 1 1 10 10 LEU CG C 13 26.949 0.25 . 1 . . . . . . . . 6599 1 110 . 1 1 10 10 LEU CD1 C 13 25.443 0.25 . 1 . . . . . . . . 6599 1 111 . 1 1 10 10 LEU CD2 C 13 26.283 0.25 . 1 . . . . . . . . 6599 1 112 . 1 1 10 10 LEU N N 15 125.836 0.25 . 1 . . . . . . . . 6599 1 113 . 1 1 11 11 TRP H H 1 8.691 0.02 . 1 . . . . . . . . 6599 1 114 . 1 1 11 11 TRP HA H 1 4.933 0.02 . 1 . . . . . . . . 6599 1 115 . 1 1 11 11 TRP HB2 H 1 3.171 0.02 . 2 . . . . . . . . 6599 1 116 . 1 1 11 11 TRP HB3 H 1 3.001 0.02 . 2 . . . . . . . . 6599 1 117 . 1 1 11 11 TRP HD1 H 1 7.067 0.02 . 3 . . . . . . . . 6599 1 118 . 1 1 11 11 TRP HE1 H 1 10.222 0.02 . 3 . . . . . . . . 6599 1 119 . 1 1 11 11 TRP HE3 H 1 7.444 0.02 . 3 . . . . . . . . 6599 1 120 . 1 1 11 11 TRP HZ2 H 1 7.422 0.02 . 3 . . . . . . . . 6599 1 121 . 1 1 11 11 TRP HZ3 H 1 7.126 0.02 . 3 . . . . . . . . 6599 1 122 . 1 1 11 11 TRP HH2 H 1 7.191 0.02 . 3 . . . . . . . . 6599 1 123 . 1 1 11 11 TRP C C 13 175.043 0.25 . 1 . . . . . . . . 6599 1 124 . 1 1 11 11 TRP CA C 13 58.414 0.25 . 1 . . . . . . . . 6599 1 125 . 1 1 11 11 TRP CB C 13 30.897 0.25 . 1 . . . . . . . . 6599 1 126 . 1 1 11 11 TRP CD1 C 13 126.658 0.25 . 3 . . . . . . . . 6599 1 127 . 1 1 11 11 TRP CE3 C 13 120.425 0.25 . 3 . . . . . . . . 6599 1 128 . 1 1 11 11 TRP CZ2 C 13 114.458 0.25 . 3 . . . . . . . . 6599 1 129 . 1 1 11 11 TRP CZ3 C 13 122.279 0.25 . 3 . . . . . . . . 6599 1 130 . 1 1 11 11 TRP CH2 C 13 124.989 0.25 . 3 . . . . . . . . 6599 1 131 . 1 1 11 11 TRP N N 15 132.680 0.25 . 1 . . . . . . . . 6599 1 132 . 1 1 11 11 TRP NE1 N 15 129.574 0.25 . 1 . . . . . . . . 6599 1 133 . 1 1 12 12 LYS H H 1 7.670 0.02 . 1 . . . . . . . . 6599 1 134 . 1 1 12 12 LYS HA H 1 4.521 0.02 . 1 . . . . . . . . 6599 1 135 . 1 1 12 12 LYS HB2 H 1 1.014 0.02 . 2 . . . . . . . . 6599 1 136 . 1 1 12 12 LYS HB3 H 1 1.310 0.02 . 2 . . . . . . . . 6599 1 137 . 1 1 12 12 LYS HG2 H 1 0.476 0.02 . 2 . . . . . . . . 6599 1 138 . 1 1 12 12 LYS HG3 H 1 0.660 0.02 . 2 . . . . . . . . 6599 1 139 . 1 1 12 12 LYS HD2 H 1 1.346 0.02 . 2 . . . . . . . . 6599 1 140 . 1 1 12 12 LYS HD3 H 1 1.214 0.02 . 2 . . . . . . . . 6599 1 141 . 1 1 12 12 LYS HE2 H 1 2.045 0.02 . 2 . . . . . . . . 6599 1 142 . 1 1 12 12 LYS HE3 H 1 2.260 0.02 . 2 . . . . . . . . 6599 1 143 . 1 1 12 12 LYS C C 13 175.378 0.25 . 1 . . . . . . . . 6599 1 144 . 1 1 12 12 LYS CA C 13 53.818 0.25 . 1 . . . . . . . . 6599 1 145 . 1 1 12 12 LYS CB C 13 37.717 0.25 . 1 . . . . . . . . 6599 1 146 . 1 1 12 12 LYS CG C 13 24.103 0.25 . 1 . . . . . . . . 6599 1 147 . 1 1 12 12 LYS CD C 13 28.328 0.25 . 1 . . . . . . . . 6599 1 148 . 1 1 12 12 LYS CE C 13 41.770 0.25 . 1 . . . . . . . . 6599 1 149 . 1 1 12 12 LYS N N 15 113.352 0.25 . 1 . . . . . . . . 6599 1 150 . 1 1 13 13 VAL H H 1 9.610 0.02 . 1 . . . . . . . . 6599 1 151 . 1 1 13 13 VAL HA H 1 3.997 0.02 . 1 . . . . . . . . 6599 1 152 . 1 1 13 13 VAL HB H 1 2.106 0.02 . 1 . . . . . . . . 6599 1 153 . 1 1 13 13 VAL HG11 H 1 1.150 0.02 . 2 . . . . . . . . 6599 1 154 . 1 1 13 13 VAL HG12 H 1 1.150 0.02 . 2 . . . . . . . . 6599 1 155 . 1 1 13 13 VAL HG13 H 1 1.150 0.02 . 2 . . . . . . . . 6599 1 156 . 1 1 13 13 VAL HG21 H 1 0.783 0.02 . 2 . . . . . . . . 6599 1 157 . 1 1 13 13 VAL HG22 H 1 0.783 0.02 . 2 . . . . . . . . 6599 1 158 . 1 1 13 13 VAL HG23 H 1 0.783 0.02 . 2 . . . . . . . . 6599 1 159 . 1 1 13 13 VAL C C 13 175.587 0.25 . 1 . . . . . . . . 6599 1 160 . 1 1 13 13 VAL CA C 13 62.715 0.25 . 1 . . . . . . . . 6599 1 161 . 1 1 13 13 VAL CB C 13 33.511 0.25 . 1 . . . . . . . . 6599 1 162 . 1 1 13 13 VAL CG1 C 13 21.905 0.25 . 1 . . . . . . . . 6599 1 163 . 1 1 13 13 VAL CG2 C 13 21.975 0.25 . 1 . . . . . . . . 6599 1 164 . 1 1 13 13 VAL N N 15 123.406 0.25 . 1 . . . . . . . . 6599 1 165 . 1 1 14 14 HIS H H 1 8.259 0.02 . 1 . . . . . . . . 6599 1 166 . 1 1 14 14 HIS HA H 1 4.879 0.02 . 1 . . . . . . . . 6599 1 167 . 1 1 14 14 HIS HB2 H 1 2.832 0.02 . 2 . . . . . . . . 6599 1 168 . 1 1 14 14 HIS HB3 H 1 3.346 0.02 . 2 . . . . . . . . 6599 1 169 . 1 1 14 14 HIS HD2 H 1 6.666 0.02 . 3 . . . . . . . . 6599 1 170 . 1 1 14 14 HIS HE1 H 1 7.441 0.02 . 3 . . . . . . . . 6599 1 171 . 1 1 14 14 HIS C C 13 176.355 0.25 . 1 . . . . . . . . 6599 1 172 . 1 1 14 14 HIS CA C 13 56.315 0.25 . 1 . . . . . . . . 6599 1 173 . 1 1 14 14 HIS CB C 13 32.799 0.25 . 1 . . . . . . . . 6599 1 174 . 1 1 14 14 HIS CD2 C 13 118.237 0.25 . 1 . . . . . . . . 6599 1 175 . 1 1 14 14 HIS CE1 C 13 138.221 0.25 . 1 . . . . . . . . 6599 1 176 . 1 1 14 14 HIS N N 15 123.120 0.25 . 1 . . . . . . . . 6599 1 177 . 1 1 15 15 VAL H H 1 6.792 0.02 . 1 . . . . . . . . 6599 1 178 . 1 1 15 15 VAL HA H 1 4.897 0.02 . 1 . . . . . . . . 6599 1 179 . 1 1 15 15 VAL HB H 1 2.304 0.02 . 1 . . . . . . . . 6599 1 180 . 1 1 15 15 VAL HG11 H 1 1.015 0.02 . 2 . . . . . . . . 6599 1 181 . 1 1 15 15 VAL HG12 H 1 1.015 0.02 . 2 . . . . . . . . 6599 1 182 . 1 1 15 15 VAL HG13 H 1 1.015 0.02 . 2 . . . . . . . . 6599 1 183 . 1 1 15 15 VAL HG21 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 184 . 1 1 15 15 VAL HG22 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 185 . 1 1 15 15 VAL HG23 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 186 . 1 1 15 15 VAL C C 13 172.991 0.25 . 1 . . . . . . . . 6599 1 187 . 1 1 15 15 VAL CA C 13 58.736 0.25 . 1 . . . . . . . . 6599 1 188 . 1 1 15 15 VAL CB C 13 35.112 0.25 . 1 . . . . . . . . 6599 1 189 . 1 1 15 15 VAL CG1 C 13 21.808 0.25 . 1 . . . . . . . . 6599 1 190 . 1 1 15 15 VAL CG2 C 13 18.521 0.25 . 1 . . . . . . . . 6599 1 191 . 1 1 15 15 VAL N N 15 106.332 0.25 . 1 . . . . . . . . 6599 1 192 . 1 1 16 16 LYS H H 1 8.745 0.02 . 1 . . . . . . . . 6599 1 193 . 1 1 16 16 LYS HA H 1 4.575 0.02 . 1 . . . . . . . . 6599 1 194 . 1 1 16 16 LYS HB2 H 1 1.767 0.02 . 1 . . . . . . . . 6599 1 195 . 1 1 16 16 LYS HB3 H 1 1.767 0.02 . 1 . . . . . . . . 6599 1 196 . 1 1 16 16 LYS HG2 H 1 1.517 0.02 . 2 . . . . . . . . 6599 1 197 . 1 1 16 16 LYS HG3 H 1 1.258 0.02 . 2 . . . . . . . . 6599 1 198 . 1 1 16 16 LYS HD2 H 1 1.661 0.02 . 1 . . . . . . . . 6599 1 199 . 1 1 16 16 LYS HD3 H 1 1.661 0.02 . 1 . . . . . . . . 6599 1 200 . 1 1 16 16 LYS HE2 H 1 3.045 0.02 . 1 . . . . . . . . 6599 1 201 . 1 1 16 16 LYS HE3 H 1 3.045 0.02 . 1 . . . . . . . . 6599 1 202 . 1 1 16 16 LYS C C 13 174.961 0.25 . 1 . . . . . . . . 6599 1 203 . 1 1 16 16 LYS CA C 13 53.862 0.25 . 1 . . . . . . . . 6599 1 204 . 1 1 16 16 LYS CB C 13 36.491 0.25 . 1 . . . . . . . . 6599 1 205 . 1 1 16 16 LYS CG C 13 23.158 0.25 . 1 . . . . . . . . 6599 1 206 . 1 1 16 16 LYS CD C 13 29.140 0.25 . 1 . . . . . . . . 6599 1 207 . 1 1 16 16 LYS CE C 13 42.327 0.25 . 1 . . . . . . . . 6599 1 208 . 1 1 16 16 LYS N N 15 118.383 0.25 . 1 . . . . . . . . 6599 1 209 . 1 1 17 17 ALA H H 1 8.545 0.02 . 1 . . . . . . . . 6599 1 210 . 1 1 17 17 ALA HA H 1 3.658 0.02 . 1 . . . . . . . . 6599 1 211 . 1 1 17 17 ALA HB1 H 1 1.308 0.02 . 1 . . . . . . . . 6599 1 212 . 1 1 17 17 ALA HB2 H 1 1.308 0.02 . 1 . . . . . . . . 6599 1 213 . 1 1 17 17 ALA HB3 H 1 1.308 0.02 . 1 . . . . . . . . 6599 1 214 . 1 1 17 17 ALA C C 13 178.089 0.25 . 1 . . . . . . . . 6599 1 215 . 1 1 17 17 ALA CA C 13 53.873 0.25 . 1 . . . . . . . . 6599 1 216 . 1 1 17 17 ALA CB C 13 17.732 0.25 . 1 . . . . . . . . 6599 1 217 . 1 1 17 17 ALA N N 15 121.158 0.25 . 1 . . . . . . . . 6599 1 218 . 1 1 18 18 GLY H H 1 9.276 0.02 . 1 . . . . . . . . 6599 1 219 . 1 1 18 18 GLY HA2 H 1 4.456 0.02 . 2 . . . . . . . . 6599 1 220 . 1 1 18 18 GLY HA3 H 1 3.474 0.02 . 2 . . . . . . . . 6599 1 221 . 1 1 18 18 GLY C C 13 174.358 0.25 . 1 . . . . . . . . 6599 1 222 . 1 1 18 18 GLY CA C 13 44.857 0.25 . 1 . . . . . . . . 6599 1 223 . 1 1 18 18 GLY N N 15 112.192 0.25 . 1 . . . . . . . . 6599 1 224 . 1 1 19 19 ASP H H 1 7.981 0.02 . 1 . . . . . . . . 6599 1 225 . 1 1 19 19 ASP HA H 1 4.594 0.02 . 1 . . . . . . . . 6599 1 226 . 1 1 19 19 ASP HB2 H 1 2.556 0.02 . 2 . . . . . . . . 6599 1 227 . 1 1 19 19 ASP HB3 H 1 2.812 0.02 . 2 . . . . . . . . 6599 1 228 . 1 1 19 19 ASP C C 13 175.262 0.25 . 1 . . . . . . . . 6599 1 229 . 1 1 19 19 ASP CA C 13 55.068 0.25 . 1 . . . . . . . . 6599 1 230 . 1 1 19 19 ASP CB C 13 41.008 0.25 . 1 . . . . . . . . 6599 1 231 . 1 1 19 19 ASP N N 15 121.262 0.25 . 1 . . . . . . . . 6599 1 232 . 1 1 20 20 GLN H H 1 8.697 0.02 . 1 . . . . . . . . 6599 1 233 . 1 1 20 20 GLN HA H 1 4.750 0.02 . 1 . . . . . . . . 6599 1 234 . 1 1 20 20 GLN HB2 H 1 2.027 0.02 . 1 . . . . . . . . 6599 1 235 . 1 1 20 20 GLN HB3 H 1 2.027 0.02 . 1 . . . . . . . . 6599 1 236 . 1 1 20 20 GLN HG2 H 1 2.234 0.02 . 2 . . . . . . . . 6599 1 237 . 1 1 20 20 GLN HG3 H 1 2.299 0.02 . 2 . . . . . . . . 6599 1 238 . 1 1 20 20 GLN HE21 H 1 7.438 0.02 . 2 . . . . . . . . 6599 1 239 . 1 1 20 20 GLN HE22 H 1 6.757 0.02 . 2 . . . . . . . . 6599 1 240 . 1 1 20 20 GLN C C 13 175.549 0.25 . 1 . . . . . . . . 6599 1 241 . 1 1 20 20 GLN CA C 13 55.267 0.25 . 1 . . . . . . . . 6599 1 242 . 1 1 20 20 GLN CB C 13 29.286 0.25 . 1 . . . . . . . . 6599 1 243 . 1 1 20 20 GLN CG C 13 33.897 0.25 . 1 . . . . . . . . 6599 1 244 . 1 1 20 20 GLN N N 15 121.641 0.25 . 1 . . . . . . . . 6599 1 245 . 1 1 20 20 GLN NE2 N 15 111.711 0.25 . 1 . . . . . . . . 6599 1 246 . 1 1 21 21 ILE H H 1 9.123 0.02 . 1 . . . . . . . . 6599 1 247 . 1 1 21 21 ILE HA H 1 5.098 0.02 . 1 . . . . . . . . 6599 1 248 . 1 1 21 21 ILE HB H 1 1.642 0.02 . 1 . . . . . . . . 6599 1 249 . 1 1 21 21 ILE HG12 H 1 1.082 0.02 . 1 . . . . . . . . 6599 1 250 . 1 1 21 21 ILE HG13 H 1 1.248 0.02 . 1 . . . . . . . . 6599 1 251 . 1 1 21 21 ILE HG21 H 1 0.736 0.02 . 1 . . . . . . . . 6599 1 252 . 1 1 21 21 ILE HG22 H 1 0.736 0.02 . 1 . . . . . . . . 6599 1 253 . 1 1 21 21 ILE HG23 H 1 0.736 0.02 . 1 . . . . . . . . 6599 1 254 . 1 1 21 21 ILE HD11 H 1 0.658 0.02 . 1 . . . . . . . . 6599 1 255 . 1 1 21 21 ILE HD12 H 1 0.658 0.02 . 1 . . . . . . . . 6599 1 256 . 1 1 21 21 ILE HD13 H 1 0.658 0.02 . 1 . . . . . . . . 6599 1 257 . 1 1 21 21 ILE C C 13 175.568 0.25 . 1 . . . . . . . . 6599 1 258 . 1 1 21 21 ILE CA C 13 58.281 0.25 . 1 . . . . . . . . 6599 1 259 . 1 1 21 21 ILE CB C 13 41.015 0.25 . 1 . . . . . . . . 6599 1 260 . 1 1 21 21 ILE CG1 C 13 25.584 0.25 . 2 . . . . . . . . 6599 1 261 . 1 1 21 21 ILE CG2 C 13 18.350 0.25 . 1 . . . . . . . . 6599 1 262 . 1 1 21 21 ILE CD1 C 13 14.530 0.25 . 1 . . . . . . . . 6599 1 263 . 1 1 21 21 ILE N N 15 121.665 0.25 . 1 . . . . . . . . 6599 1 264 . 1 1 22 22 GLU H H 1 8.172 0.02 . 1 . . . . . . . . 6599 1 265 . 1 1 22 22 GLU HA H 1 4.805 0.02 . 1 . . . . . . . . 6599 1 266 . 1 1 22 22 GLU HB2 H 1 1.996 0.02 . 2 . . . . . . . . 6599 1 267 . 1 1 22 22 GLU HB3 H 1 1.735 0.02 . 2 . . . . . . . . 6599 1 268 . 1 1 22 22 GLU HG2 H 1 2.284 0.02 . 2 . . . . . . . . 6599 1 269 . 1 1 22 22 GLU HG3 H 1 2.252 0.02 . 2 . . . . . . . . 6599 1 270 . 1 1 22 22 GLU C C 13 175.146 0.25 . 1 . . . . . . . . 6599 1 271 . 1 1 22 22 GLU CA C 13 53.107 0.25 . 1 . . . . . . . . 6599 1 272 . 1 1 22 22 GLU CB C 13 32.919 0.25 . 1 . . . . . . . . 6599 1 273 . 1 1 22 22 GLU CG C 13 35.687 0.25 . 1 . . . . . . . . 6599 1 274 . 1 1 22 22 GLU N N 15 122.373 0.25 . 1 . . . . . . . . 6599 1 275 . 1 1 23 23 LYS H H 1 8.227 0.02 . 1 . . . . . . . . 6599 1 276 . 1 1 23 23 LYS HA H 1 3.377 0.02 . 1 . . . . . . . . 6599 1 277 . 1 1 23 23 LYS HB2 H 1 1.500 0.02 . 2 . . . . . . . . 6599 1 278 . 1 1 23 23 LYS HB3 H 1 1.660 0.02 . 2 . . . . . . . . 6599 1 279 . 1 1 23 23 LYS HG2 H 1 1.198 0.02 . 1 . . . . . . . . 6599 1 280 . 1 1 23 23 LYS HG3 H 1 1.198 0.02 . 1 . . . . . . . . 6599 1 281 . 1 1 23 23 LYS HD2 H 1 1.650 0.02 . 1 . . . . . . . . 6599 1 282 . 1 1 23 23 LYS HD3 H 1 1.650 0.02 . 1 . . . . . . . . 6599 1 283 . 1 1 23 23 LYS HE2 H 1 2.989 0.02 . 1 . . . . . . . . 6599 1 284 . 1 1 23 23 LYS HE3 H 1 2.989 0.02 . 1 . . . . . . . . 6599 1 285 . 1 1 23 23 LYS C C 13 177.405 0.25 . 1 . . . . . . . . 6599 1 286 . 1 1 23 23 LYS CA C 13 58.620 0.25 . 1 . . . . . . . . 6599 1 287 . 1 1 23 23 LYS CB C 13 32.384 0.25 . 1 . . . . . . . . 6599 1 288 . 1 1 23 23 LYS CG C 13 24.853 0.25 . 1 . . . . . . . . 6599 1 289 . 1 1 23 23 LYS CD C 13 29.875 0.25 . 1 . . . . . . . . 6599 1 290 . 1 1 23 23 LYS CE C 13 41.987 0.25 . 1 . . . . . . . . 6599 1 291 . 1 1 23 23 LYS N N 15 121.995 0.25 . 1 . . . . . . . . 6599 1 292 . 1 1 24 24 GLY H H 1 8.919 0.02 . 1 . . . . . . . . 6599 1 293 . 1 1 24 24 GLY HA2 H 1 4.365 0.02 . 2 . . . . . . . . 6599 1 294 . 1 1 24 24 GLY HA3 H 1 3.475 0.02 . 2 . . . . . . . . 6599 1 295 . 1 1 24 24 GLY C C 13 173.643 0.25 . 1 . . . . . . . . 6599 1 296 . 1 1 24 24 GLY CA C 13 45.042 0.25 . 1 . . . . . . . . 6599 1 297 . 1 1 24 24 GLY N N 15 115.300 0.25 . 1 . . . . . . . . 6599 1 298 . 1 1 25 25 GLN H H 1 8.213 0.02 . 1 . . . . . . . . 6599 1 299 . 1 1 25 25 GLN HA H 1 4.236 0.02 . 1 . . . . . . . . 6599 1 300 . 1 1 25 25 GLN HB2 H 1 2.272 0.02 . 2 . . . . . . . . 6599 1 301 . 1 1 25 25 GLN HB3 H 1 2.036 0.02 . 2 . . . . . . . . 6599 1 302 . 1 1 25 25 GLN HG2 H 1 2.415 0.02 . 2 . . . . . . . . 6599 1 303 . 1 1 25 25 GLN HG3 H 1 2.215 0.02 . 2 . . . . . . . . 6599 1 304 . 1 1 25 25 GLN HE21 H 1 7.500 0.02 . 2 . . . . . . . . 6599 1 305 . 1 1 25 25 GLN HE22 H 1 7.266 0.02 . 2 . . . . . . . . 6599 1 306 . 1 1 25 25 GLN C C 13 175.896 0.25 . 1 . . . . . . . . 6599 1 307 . 1 1 25 25 GLN CA C 13 55.871 0.25 . 1 . . . . . . . . 6599 1 308 . 1 1 25 25 GLN CB C 13 30.711 0.25 . 1 . . . . . . . . 6599 1 309 . 1 1 25 25 GLN CG C 13 32.715 0.25 . 1 . . . . . . . . 6599 1 310 . 1 1 25 25 GLN N N 15 122.605 0.25 . 1 . . . . . . . . 6599 1 311 . 1 1 25 25 GLN NE2 N 15 109.970 0.25 . 1 . . . . . . . . 6599 1 312 . 1 1 26 26 GLU H H 1 9.089 0.02 . 1 . . . . . . . . 6599 1 313 . 1 1 26 26 GLU HA H 1 4.584 0.02 . 1 . . . . . . . . 6599 1 314 . 1 1 26 26 GLU HB2 H 1 2.216 0.02 . 2 . . . . . . . . 6599 1 315 . 1 1 26 26 GLU HB3 H 1 2.137 0.02 . 2 . . . . . . . . 6599 1 316 . 1 1 26 26 GLU HG2 H 1 2.383 0.02 . 2 . . . . . . . . 6599 1 317 . 1 1 26 26 GLU HG3 H 1 2.080 0.02 . 2 . . . . . . . . 6599 1 318 . 1 1 26 26 GLU C C 13 176.680 0.25 . 1 . . . . . . . . 6599 1 319 . 1 1 26 26 GLU CA C 13 57.242 0.25 . 1 . . . . . . . . 6599 1 320 . 1 1 26 26 GLU CB C 13 30.738 0.25 . 1 . . . . . . . . 6599 1 321 . 1 1 26 26 GLU CG C 13 38.555 0.25 . 1 . . . . . . . . 6599 1 322 . 1 1 26 26 GLU N N 15 127.485 0.25 . 1 . . . . . . . . 6599 1 323 . 1 1 27 27 VAL H H 1 9.185 0.02 . 1 . . . . . . . . 6599 1 324 . 1 1 27 27 VAL HA H 1 4.704 0.02 . 1 . . . . . . . . 6599 1 325 . 1 1 27 27 VAL HB H 1 2.293 0.02 . 1 . . . . . . . . 6599 1 326 . 1 1 27 27 VAL HG11 H 1 0.697 0.02 . 2 . . . . . . . . 6599 1 327 . 1 1 27 27 VAL HG12 H 1 0.697 0.02 . 2 . . . . . . . . 6599 1 328 . 1 1 27 27 VAL HG13 H 1 0.697 0.02 . 2 . . . . . . . . 6599 1 329 . 1 1 27 27 VAL HG21 H 1 0.950 0.02 . 2 . . . . . . . . 6599 1 330 . 1 1 27 27 VAL HG22 H 1 0.950 0.02 . 2 . . . . . . . . 6599 1 331 . 1 1 27 27 VAL HG23 H 1 0.950 0.02 . 2 . . . . . . . . 6599 1 332 . 1 1 27 27 VAL C C 13 174.581 0.25 . 1 . . . . . . . . 6599 1 333 . 1 1 27 27 VAL CA C 13 61.142 0.25 . 1 . . . . . . . . 6599 1 334 . 1 1 27 27 VAL CB C 13 32.873 0.25 . 1 . . . . . . . . 6599 1 335 . 1 1 27 27 VAL CG1 C 13 18.385 0.25 . 1 . . . . . . . . 6599 1 336 . 1 1 27 27 VAL CG2 C 13 22.601 0.25 . 1 . . . . . . . . 6599 1 337 . 1 1 27 27 VAL N N 15 119.450 0.25 . 1 . . . . . . . . 6599 1 338 . 1 1 28 28 ALA H H 1 8.133 0.02 . 1 . . . . . . . . 6599 1 339 . 1 1 28 28 ALA HA H 1 3.933 0.02 . 1 . . . . . . . . 6599 1 340 . 1 1 28 28 ALA HB1 H 1 1.455 0.02 . 1 . . . . . . . . 6599 1 341 . 1 1 28 28 ALA HB2 H 1 1.455 0.02 . 1 . . . . . . . . 6599 1 342 . 1 1 28 28 ALA HB3 H 1 1.455 0.02 . 1 . . . . . . . . 6599 1 343 . 1 1 28 28 ALA C C 13 173.726 0.25 . 1 . . . . . . . . 6599 1 344 . 1 1 28 28 ALA CA C 13 51.245 0.25 . 1 . . . . . . . . 6599 1 345 . 1 1 28 28 ALA CB C 13 22.745 0.25 . 1 . . . . . . . . 6599 1 346 . 1 1 28 28 ALA N N 15 121.950 0.25 . 1 . . . . . . . . 6599 1 347 . 1 1 29 29 ILE H H 1 9.053 0.02 . 1 . . . . . . . . 6599 1 348 . 1 1 29 29 ILE HA H 1 4.502 0.02 . 1 . . . . . . . . 6599 1 349 . 1 1 29 29 ILE HB H 1 1.702 0.02 . 1 . . . . . . . . 6599 1 350 . 1 1 29 29 ILE HG12 H 1 1.446 0.02 . 1 . . . . . . . . 6599 1 351 . 1 1 29 29 ILE HG13 H 1 1.055 0.02 . 1 . . . . . . . . 6599 1 352 . 1 1 29 29 ILE HG21 H 1 1.088 0.02 . 1 . . . . . . . . 6599 1 353 . 1 1 29 29 ILE HG22 H 1 1.088 0.02 . 1 . . . . . . . . 6599 1 354 . 1 1 29 29 ILE HG23 H 1 1.088 0.02 . 1 . . . . . . . . 6599 1 355 . 1 1 29 29 ILE HD11 H 1 1.048 0.02 . 1 . . . . . . . . 6599 1 356 . 1 1 29 29 ILE HD12 H 1 1.048 0.02 . 1 . . . . . . . . 6599 1 357 . 1 1 29 29 ILE HD13 H 1 1.048 0.02 . 1 . . . . . . . . 6599 1 358 . 1 1 29 29 ILE C C 13 174.402 0.25 . 1 . . . . . . . . 6599 1 359 . 1 1 29 29 ILE CA C 13 61.363 0.25 . 1 . . . . . . . . 6599 1 360 . 1 1 29 29 ILE CB C 13 42.171 0.25 . 1 . . . . . . . . 6599 1 361 . 1 1 29 29 ILE CG1 C 13 27.608 0.25 . 2 . . . . . . . . 6599 1 362 . 1 1 29 29 ILE CG2 C 13 18.551 0.25 . 1 . . . . . . . . 6599 1 363 . 1 1 29 29 ILE CD1 C 13 13.550 0.25 . 1 . . . . . . . . 6599 1 364 . 1 1 29 29 ILE N N 15 117.512 0.25 . 1 . . . . . . . . 6599 1 365 . 1 1 30 30 LEU H H 1 9.301 0.02 . 1 . . . . . . . . 6599 1 366 . 1 1 30 30 LEU HA H 1 4.818 0.02 . 1 . . . . . . . . 6599 1 367 . 1 1 30 30 LEU HB2 H 1 1.368 0.02 . 2 . . . . . . . . 6599 1 368 . 1 1 30 30 LEU HB3 H 1 1.776 0.02 . 2 . . . . . . . . 6599 1 369 . 1 1 30 30 LEU HG H 1 0.573 0.02 . 1 . . . . . . . . 6599 1 370 . 1 1 30 30 LEU HD11 H 1 0.537 0.02 . 2 . . . . . . . . 6599 1 371 . 1 1 30 30 LEU HD12 H 1 0.537 0.02 . 2 . . . . . . . . 6599 1 372 . 1 1 30 30 LEU HD13 H 1 0.537 0.02 . 2 . . . . . . . . 6599 1 373 . 1 1 30 30 LEU HD21 H 1 0.548 0.02 . 2 . . . . . . . . 6599 1 374 . 1 1 30 30 LEU HD22 H 1 0.548 0.02 . 2 . . . . . . . . 6599 1 375 . 1 1 30 30 LEU HD23 H 1 0.548 0.02 . 2 . . . . . . . . 6599 1 376 . 1 1 30 30 LEU C C 13 174.445 0.25 . 1 . . . . . . . . 6599 1 377 . 1 1 30 30 LEU CA C 13 53.181 0.25 . 1 . . . . . . . . 6599 1 378 . 1 1 30 30 LEU CB C 13 46.173 0.25 . 1 . . . . . . . . 6599 1 379 . 1 1 30 30 LEU CG C 13 26.293 0.25 . 1 . . . . . . . . 6599 1 380 . 1 1 30 30 LEU CD1 C 13 25.147 0.25 . 1 . . . . . . . . 6599 1 381 . 1 1 30 30 LEU CD2 C 13 25.841 0.25 . 1 . . . . . . . . 6599 1 382 . 1 1 30 30 LEU N N 15 130.823 0.25 . 1 . . . . . . . . 6599 1 383 . 1 1 31 31 GLU H H 1 9.594 0.02 . 1 . . . . . . . . 6599 1 384 . 1 1 31 31 GLU HA H 1 5.310 0.02 . 1 . . . . . . . . 6599 1 385 . 1 1 31 31 GLU HB2 H 1 1.418 0.02 . 2 . . . . . . . . 6599 1 386 . 1 1 31 31 GLU HB3 H 1 2.290 0.02 . 2 . . . . . . . . 6599 1 387 . 1 1 31 31 GLU HG2 H 1 2.047 0.02 . 2 . . . . . . . . 6599 1 388 . 1 1 31 31 GLU HG3 H 1 1.638 0.02 . 2 . . . . . . . . 6599 1 389 . 1 1 31 31 GLU C C 13 175.180 0.25 . 1 . . . . . . . . 6599 1 390 . 1 1 31 31 GLU CA C 13 54.983 0.25 . 1 . . . . . . . . 6599 1 391 . 1 1 31 31 GLU CB C 13 31.591 0.25 . 1 . . . . . . . . 6599 1 392 . 1 1 31 31 GLU CG C 13 36.760 0.25 . 1 . . . . . . . . 6599 1 393 . 1 1 31 31 GLU N N 15 125.535 0.25 . 1 . . . . . . . . 6599 1 394 . 1 1 32 32 SER H H 1 8.320 0.02 . 1 . . . . . . . . 6599 1 395 . 1 1 32 32 SER HA H 1 4.714 0.02 . 1 . . . . . . . . 6599 1 396 . 1 1 32 32 SER HB2 H 1 3.675 0.02 . 2 . . . . . . . . 6599 1 397 . 1 1 32 32 SER HB3 H 1 3.554 0.02 . 2 . . . . . . . . 6599 1 398 . 1 1 32 32 SER HG H 1 5.801 0.02 . 1 . . . . . . . . 6599 1 399 . 1 1 32 32 SER C C 13 175.094 0.25 . 1 . . . . . . . . 6599 1 400 . 1 1 32 32 SER CA C 13 56.996 0.25 . 1 . . . . . . . . 6599 1 401 . 1 1 32 32 SER CB C 13 63.880 0.25 . 1 . . . . . . . . 6599 1 402 . 1 1 32 32 SER N N 15 120.914 0.25 . 1 . . . . . . . . 6599 1 403 . 1 1 33 33 MET H H 1 9.338 0.02 . 1 . . . . . . . . 6599 1 404 . 1 1 33 33 MET HA H 1 4.080 0.02 . 1 . . . . . . . . 6599 1 405 . 1 1 33 33 MET HB2 H 1 2.190 0.02 . 1 . . . . . . . . 6599 1 406 . 1 1 33 33 MET HB3 H 1 2.190 0.02 . 1 . . . . . . . . 6599 1 407 . 1 1 33 33 MET HG2 H 1 2.665 0.02 . 2 . . . . . . . . 6599 1 408 . 1 1 33 33 MET HG3 H 1 2.551 0.02 . 2 . . . . . . . . 6599 1 409 . 1 1 33 33 MET HE1 H 1 2.100 0.02 . 1 . . . . . . . . 6599 1 410 . 1 1 33 33 MET HE2 H 1 2.100 0.02 . 1 . . . . . . . . 6599 1 411 . 1 1 33 33 MET HE3 H 1 2.100 0.02 . 1 . . . . . . . . 6599 1 412 . 1 1 33 33 MET C C 13 175.568 0.25 . 1 . . . . . . . . 6599 1 413 . 1 1 33 33 MET CA C 13 56.310 0.25 . 1 . . . . . . . . 6599 1 414 . 1 1 33 33 MET CB C 13 29.567 0.25 . 1 . . . . . . . . 6599 1 415 . 1 1 33 33 MET CG C 13 32.477 0.25 . 1 . . . . . . . . 6599 1 416 . 1 1 33 33 MET CE C 13 16.786 0.25 . 1 . . . . . . . . 6599 1 417 . 1 1 33 33 MET N N 15 127.049 0.25 . 1 . . . . . . . . 6599 1 418 . 1 1 34 34 LYS H H 1 9.623 0.02 . 1 . . . . . . . . 6599 1 419 . 1 1 34 34 LYS HA H 1 3.786 0.02 . 1 . . . . . . . . 6599 1 420 . 1 1 34 34 LYS HB2 H 1 2.152 0.02 . 2 . . . . . . . . 6599 1 421 . 1 1 34 34 LYS HB3 H 1 1.860 0.02 . 2 . . . . . . . . 6599 1 422 . 1 1 34 34 LYS HG2 H 1 1.219 0.02 . 2 . . . . . . . . 6599 1 423 . 1 1 34 34 LYS HG3 H 1 1.141 0.02 . 2 . . . . . . . . 6599 1 424 . 1 1 34 34 LYS HD2 H 1 1.417 0.02 . 2 . . . . . . . . 6599 1 425 . 1 1 34 34 LYS HD3 H 1 1.368 0.02 . 2 . . . . . . . . 6599 1 426 . 1 1 34 34 LYS HE2 H 1 2.822 0.02 . 2 . . . . . . . . 6599 1 427 . 1 1 34 34 LYS HE3 H 1 3.429 0.02 . 2 . . . . . . . . 6599 1 428 . 1 1 34 34 LYS HZ1 H 1 8.276 0.02 . 1 . . . . . . . . 6599 1 429 . 1 1 34 34 LYS HZ2 H 1 8.276 0.02 . 1 . . . . . . . . 6599 1 430 . 1 1 34 34 LYS HZ3 H 1 8.276 0.02 . 1 . . . . . . . . 6599 1 431 . 1 1 34 34 LYS C C 13 174.889 0.25 . 1 . . . . . . . . 6599 1 432 . 1 1 34 34 LYS CA C 13 58.266 0.25 . 1 . . . . . . . . 6599 1 433 . 1 1 34 34 LYS CB C 13 29.397 0.25 . 1 . . . . . . . . 6599 1 434 . 1 1 34 34 LYS CG C 13 26.276 0.25 . 1 . . . . . . . . 6599 1 435 . 1 1 34 34 LYS CD C 13 31.248 0.25 . 1 . . . . . . . . 6599 1 436 . 1 1 34 34 LYS CE C 13 42.379 0.25 . 1 . . . . . . . . 6599 1 437 . 1 1 34 34 LYS N N 15 110.192 0.25 . 1 . . . . . . . . 6599 1 438 . 1 1 34 34 LYS NZ N 15 129.071 0.25 . 1 . . . . . . . . 6599 1 439 . 1 1 35 35 MET H H 1 7.907 0.02 . 1 . . . . . . . . 6599 1 440 . 1 1 35 35 MET HA H 1 4.594 0.02 . 1 . . . . . . . . 6599 1 441 . 1 1 35 35 MET HB2 H 1 2.152 0.02 . 2 . . . . . . . . 6599 1 442 . 1 1 35 35 MET HB3 H 1 2.005 0.02 . 2 . . . . . . . . 6599 1 443 . 1 1 35 35 MET HG2 H 1 2.599 0.02 . 2 . . . . . . . . 6599 1 444 . 1 1 35 35 MET HG3 H 1 2.534 0.02 . 2 . . . . . . . . 6599 1 445 . 1 1 35 35 MET HE1 H 1 2.120 0.02 . 1 . . . . . . . . 6599 1 446 . 1 1 35 35 MET HE2 H 1 2.120 0.02 . 1 . . . . . . . . 6599 1 447 . 1 1 35 35 MET HE3 H 1 2.120 0.02 . 1 . . . . . . . . 6599 1 448 . 1 1 35 35 MET C C 13 175.228 0.25 . 1 . . . . . . . . 6599 1 449 . 1 1 35 35 MET CA C 13 53.968 0.25 . 1 . . . . . . . . 6599 1 450 . 1 1 35 35 MET CB C 13 34.560 0.25 . 1 . . . . . . . . 6599 1 451 . 1 1 35 35 MET CG C 13 31.900 0.25 . 1 . . . . . . . . 6599 1 452 . 1 1 35 35 MET CE C 13 16.956 0.25 . 1 . . . . . . . . 6599 1 453 . 1 1 35 35 MET N N 15 118.447 0.25 . 1 . . . . . . . . 6599 1 454 . 1 1 36 36 GLU H H 1 8.357 0.02 . 1 . . . . . . . . 6599 1 455 . 1 1 36 36 GLU HA H 1 4.524 0.02 . 1 . . . . . . . . 6599 1 456 . 1 1 36 36 GLU HB2 H 1 1.895 0.02 . 1 . . . . . . . . 6599 1 457 . 1 1 36 36 GLU HB3 H 1 1.895 0.02 . 1 . . . . . . . . 6599 1 458 . 1 1 36 36 GLU HG2 H 1 2.052 0.02 . 2 . . . . . . . . 6599 1 459 . 1 1 36 36 GLU HG3 H 1 1.690 0.02 . 2 . . . . . . . . 6599 1 460 . 1 1 36 36 GLU C C 13 176.394 0.25 . 1 . . . . . . . . 6599 1 461 . 1 1 36 36 GLU CA C 13 55.846 0.25 . 1 . . . . . . . . 6599 1 462 . 1 1 36 36 GLU CB C 13 30.871 0.25 . 1 . . . . . . . . 6599 1 463 . 1 1 36 36 GLU CG C 13 37.302 0.25 . 1 . . . . . . . . 6599 1 464 . 1 1 36 36 GLU N N 15 120.488 0.25 . 1 . . . . . . . . 6599 1 465 . 1 1 37 37 ILE H H 1 9.518 0.02 . 1 . . . . . . . . 6599 1 466 . 1 1 37 37 ILE HA H 1 4.668 0.02 . 1 . . . . . . . . 6599 1 467 . 1 1 37 37 ILE HB H 1 1.910 0.02 . 1 . . . . . . . . 6599 1 468 . 1 1 37 37 ILE HG12 H 1 1.411 0.02 . 1 . . . . . . . . 6599 1 469 . 1 1 37 37 ILE HG13 H 1 1.185 0.02 . 1 . . . . . . . . 6599 1 470 . 1 1 37 37 ILE HG21 H 1 0.906 0.02 . 1 . . . . . . . . 6599 1 471 . 1 1 37 37 ILE HG22 H 1 0.906 0.02 . 1 . . . . . . . . 6599 1 472 . 1 1 37 37 ILE HG23 H 1 0.906 0.02 . 1 . . . . . . . . 6599 1 473 . 1 1 37 37 ILE HD11 H 1 0.816 0.02 . 1 . . . . . . . . 6599 1 474 . 1 1 37 37 ILE HD12 H 1 0.816 0.02 . 1 . . . . . . . . 6599 1 475 . 1 1 37 37 ILE HD13 H 1 0.816 0.02 . 1 . . . . . . . . 6599 1 476 . 1 1 37 37 ILE CA C 13 57.776 0.25 . 1 . . . . . . . . 6599 1 477 . 1 1 37 37 ILE CB C 13 40.361 0.25 . 1 . . . . . . . . 6599 1 478 . 1 1 37 37 ILE CG1 C 13 27.111 0.25 . 2 . . . . . . . . 6599 1 479 . 1 1 37 37 ILE CG2 C 13 17.246 0.25 . 1 . . . . . . . . 6599 1 480 . 1 1 37 37 ILE CD1 C 13 13.544 0.25 . 1 . . . . . . . . 6599 1 481 . 1 1 37 37 ILE N N 15 126.592 0.25 . 1 . . . . . . . . 6599 1 482 . 1 1 38 38 PRO HA H 1 4.631 0.02 . 1 . . . . . . . . 6599 1 483 . 1 1 38 38 PRO HB2 H 1 2.495 0.02 . 2 . . . . . . . . 6599 1 484 . 1 1 38 38 PRO HB3 H 1 1.813 0.02 . 2 . . . . . . . . 6599 1 485 . 1 1 38 38 PRO HG2 H 1 2.036 0.02 . 2 . . . . . . . . 6599 1 486 . 1 1 38 38 PRO HG3 H 1 2.162 0.02 . 2 . . . . . . . . 6599 1 487 . 1 1 38 38 PRO HD2 H 1 3.922 0.02 . 2 . . . . . . . . 6599 1 488 . 1 1 38 38 PRO HD3 H 1 3.804 0.02 . 2 . . . . . . . . 6599 1 489 . 1 1 38 38 PRO C C 13 176.152 0.25 . 1 . . . . . . . . 6599 1 490 . 1 1 38 38 PRO CA C 13 63.392 0.25 . 1 . . . . . . . . 6599 1 491 . 1 1 38 38 PRO CB C 13 32.792 0.25 . 1 . . . . . . . . 6599 1 492 . 1 1 38 38 PRO CG C 13 27.709 0.25 . 1 . . . . . . . . 6599 1 493 . 1 1 38 38 PRO CD C 13 51.303 0.25 . 1 . . . . . . . . 6599 1 494 . 1 1 39 39 ILE H H 1 8.719 0.02 . 1 . . . . . . . . 6599 1 495 . 1 1 39 39 ILE HA H 1 4.336 0.02 . 1 . . . . . . . . 6599 1 496 . 1 1 39 39 ILE HB H 1 1.615 0.02 . 1 . . . . . . . . 6599 1 497 . 1 1 39 39 ILE HG12 H 1 1.387 0.02 . 1 . . . . . . . . 6599 1 498 . 1 1 39 39 ILE HG13 H 1 1.279 0.02 . 1 . . . . . . . . 6599 1 499 . 1 1 39 39 ILE HG21 H 1 0.698 0.02 . 1 . . . . . . . . 6599 1 500 . 1 1 39 39 ILE HG22 H 1 0.698 0.02 . 1 . . . . . . . . 6599 1 501 . 1 1 39 39 ILE HG23 H 1 0.698 0.02 . 1 . . . . . . . . 6599 1 502 . 1 1 39 39 ILE HD11 H 1 0.734 0.02 . 1 . . . . . . . . 6599 1 503 . 1 1 39 39 ILE HD12 H 1 0.734 0.02 . 1 . . . . . . . . 6599 1 504 . 1 1 39 39 ILE HD13 H 1 0.734 0.02 . 1 . . . . . . . . 6599 1 505 . 1 1 39 39 ILE C C 13 175.176 0.25 . 1 . . . . . . . . 6599 1 506 . 1 1 39 39 ILE CA C 13 60.132 0.25 . 1 . . . . . . . . 6599 1 507 . 1 1 39 39 ILE CB C 13 37.534 0.25 . 1 . . . . . . . . 6599 1 508 . 1 1 39 39 ILE CG1 C 13 26.183 0.25 . 2 . . . . . . . . 6599 1 509 . 1 1 39 39 ILE CG2 C 13 16.986 0.25 . 1 . . . . . . . . 6599 1 510 . 1 1 39 39 ILE CD1 C 13 13.371 0.25 . 1 . . . . . . . . 6599 1 511 . 1 1 39 39 ILE N N 15 124.025 0.25 . 1 . . . . . . . . 6599 1 512 . 1 1 40 40 VAL H H 1 8.742 0.02 . 1 . . . . . . . . 6599 1 513 . 1 1 40 40 VAL HA H 1 4.870 0.02 . 1 . . . . . . . . 6599 1 514 . 1 1 40 40 VAL HB H 1 1.826 0.02 . 1 . . . . . . . . 6599 1 515 . 1 1 40 40 VAL HG11 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 516 . 1 1 40 40 VAL HG12 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 517 . 1 1 40 40 VAL HG13 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 518 . 1 1 40 40 VAL HG21 H 1 0.845 0.02 . 2 . . . . . . . . 6599 1 519 . 1 1 40 40 VAL HG22 H 1 0.845 0.02 . 2 . . . . . . . . 6599 1 520 . 1 1 40 40 VAL HG23 H 1 0.845 0.02 . 2 . . . . . . . . 6599 1 521 . 1 1 40 40 VAL C C 13 176.043 0.25 . 1 . . . . . . . . 6599 1 522 . 1 1 40 40 VAL CA C 13 60.032 0.25 . 1 . . . . . . . . 6599 1 523 . 1 1 40 40 VAL CB C 13 34.180 0.25 . 1 . . . . . . . . 6599 1 524 . 1 1 40 40 VAL CG1 C 13 20.987 0.25 . 1 . . . . . . . . 6599 1 525 . 1 1 40 40 VAL CG2 C 13 20.407 0.25 . 1 . . . . . . . . 6599 1 526 . 1 1 40 40 VAL N N 15 126.408 0.25 . 1 . . . . . . . . 6599 1 527 . 1 1 41 41 ALA H H 1 8.737 0.02 . 1 . . . . . . . . 6599 1 528 . 1 1 41 41 ALA HA H 1 4.255 0.02 . 1 . . . . . . . . 6599 1 529 . 1 1 41 41 ALA HB1 H 1 1.574 0.02 . 1 . . . . . . . . 6599 1 530 . 1 1 41 41 ALA HB2 H 1 1.574 0.02 . 1 . . . . . . . . 6599 1 531 . 1 1 41 41 ALA HB3 H 1 1.574 0.02 . 1 . . . . . . . . 6599 1 532 . 1 1 41 41 ALA C C 13 177.965 0.25 . 1 . . . . . . . . 6599 1 533 . 1 1 41 41 ALA CA C 13 52.815 0.25 . 1 . . . . . . . . 6599 1 534 . 1 1 41 41 ALA CB C 13 20.060 0.25 . 1 . . . . . . . . 6599 1 535 . 1 1 41 41 ALA N N 15 127.083 0.25 . 1 . . . . . . . . 6599 1 536 . 1 1 42 42 ASP H H 1 8.955 0.02 . 1 . . . . . . . . 6599 1 537 . 1 1 42 42 ASP HA H 1 4.740 0.02 . 1 . . . . . . . . 6599 1 538 . 1 1 42 42 ASP HB2 H 1 2.942 0.02 . 2 . . . . . . . . 6599 1 539 . 1 1 42 42 ASP HB3 H 1 2.745 0.02 . 2 . . . . . . . . 6599 1 540 . 1 1 42 42 ASP C C 13 174.693 0.25 . 1 . . . . . . . . 6599 1 541 . 1 1 42 42 ASP CA C 13 53.517 0.25 . 1 . . . . . . . . 6599 1 542 . 1 1 42 42 ASP CB C 13 40.705 0.25 . 1 . . . . . . . . 6599 1 543 . 1 1 42 42 ASP N N 15 122.490 0.25 . 1 . . . . . . . . 6599 1 544 . 1 1 43 43 ARG H H 1 7.468 0.02 . 1 . . . . . . . . 6599 1 545 . 1 1 43 43 ARG HA H 1 4.493 0.02 . 1 . . . . . . . . 6599 1 546 . 1 1 43 43 ARG HB2 H 1 1.895 0.02 . 2 . . . . . . . . 6599 1 547 . 1 1 43 43 ARG HB3 H 1 1.722 0.02 . 2 . . . . . . . . 6599 1 548 . 1 1 43 43 ARG HG2 H 1 1.528 0.02 . 2 . . . . . . . . 6599 1 549 . 1 1 43 43 ARG HG3 H 1 1.364 0.02 . 2 . . . . . . . . 6599 1 550 . 1 1 43 43 ARG HD2 H 1 3.144 0.02 . 1 . . . . . . . . 6599 1 551 . 1 1 43 43 ARG HD3 H 1 3.144 0.02 . 1 . . . . . . . . 6599 1 552 . 1 1 43 43 ARG C C 13 172.376 0.25 . 1 . . . . . . . . 6599 1 553 . 1 1 43 43 ARG CA C 13 54.412 0.25 . 1 . . . . . . . . 6599 1 554 . 1 1 43 43 ARG CB C 13 32.688 0.25 . 1 . . . . . . . . 6599 1 555 . 1 1 43 43 ARG CG C 13 25.022 0.25 . 1 . . . . . . . . 6599 1 556 . 1 1 43 43 ARG CD C 13 43.526 0.25 . 1 . . . . . . . . 6599 1 557 . 1 1 43 43 ARG N N 15 115.469 0.25 . 1 . . . . . . . . 6599 1 558 . 1 1 44 44 SER H H 1 8.201 0.02 . 1 . . . . . . . . 6599 1 559 . 1 1 44 44 SER HA H 1 4.767 0.02 . 1 . . . . . . . . 6599 1 560 . 1 1 44 44 SER HB2 H 1 3.943 0.02 . 2 . . . . . . . . 6599 1 561 . 1 1 44 44 SER HB3 H 1 4.034 0.02 . 2 . . . . . . . . 6599 1 562 . 1 1 44 44 SER C C 13 174.276 0.25 . 1 . . . . . . . . 6599 1 563 . 1 1 44 44 SER CA C 13 56.296 0.25 . 1 . . . . . . . . 6599 1 564 . 1 1 44 44 SER CB C 13 65.086 0.25 . 1 . . . . . . . . 6599 1 565 . 1 1 44 44 SER N N 15 112.228 0.25 . 1 . . . . . . . . 6599 1 566 . 1 1 45 45 GLY H H 1 8.210 0.02 . 1 . . . . . . . . 6599 1 567 . 1 1 45 45 GLY HA2 H 1 4.209 0.02 . 2 . . . . . . . . 6599 1 568 . 1 1 45 45 GLY HA3 H 1 4.043 0.02 . 2 . . . . . . . . 6599 1 569 . 1 1 45 45 GLY C C 13 170.364 0.25 . 1 . . . . . . . . 6599 1 570 . 1 1 45 45 GLY CA C 13 45.623 0.25 . 1 . . . . . . . . 6599 1 571 . 1 1 45 45 GLY N N 15 107.822 0.25 . 1 . . . . . . . . 6599 1 572 . 1 1 46 46 ILE H H 1 8.510 0.02 . 1 . . . . . . . . 6599 1 573 . 1 1 46 46 ILE HA H 1 4.778 0.02 . 1 . . . . . . . . 6599 1 574 . 1 1 46 46 ILE HB H 1 1.656 0.02 . 1 . . . . . . . . 6599 1 575 . 1 1 46 46 ILE HG12 H 1 1.078 0.02 . 1 . . . . . . . . 6599 1 576 . 1 1 46 46 ILE HG13 H 1 1.502 0.02 . 1 . . . . . . . . 6599 1 577 . 1 1 46 46 ILE HG21 H 1 0.697 0.02 . 1 . . . . . . . . 6599 1 578 . 1 1 46 46 ILE HG22 H 1 0.697 0.02 . 1 . . . . . . . . 6599 1 579 . 1 1 46 46 ILE HG23 H 1 0.697 0.02 . 1 . . . . . . . . 6599 1 580 . 1 1 46 46 ILE HD11 H 1 0.809 0.02 . 1 . . . . . . . . 6599 1 581 . 1 1 46 46 ILE HD12 H 1 0.809 0.02 . 1 . . . . . . . . 6599 1 582 . 1 1 46 46 ILE HD13 H 1 0.809 0.02 . 1 . . . . . . . . 6599 1 583 . 1 1 46 46 ILE C C 13 176.590 0.25 . 1 . . . . . . . . 6599 1 584 . 1 1 46 46 ILE CA C 13 58.981 0.25 . 1 . . . . . . . . 6599 1 585 . 1 1 46 46 ILE CB C 13 39.436 0.25 . 1 . . . . . . . . 6599 1 586 . 1 1 46 46 ILE CG1 C 13 28.040 0.25 . 2 . . . . . . . . 6599 1 587 . 1 1 46 46 ILE CG2 C 13 16.995 0.25 . 1 . . . . . . . . 6599 1 588 . 1 1 46 46 ILE CD1 C 13 12.440 0.25 . 1 . . . . . . . . 6599 1 589 . 1 1 46 46 ILE N N 15 120.314 0.25 . 1 . . . . . . . . 6599 1 590 . 1 1 47 47 VAL H H 1 9.109 0.02 . 1 . . . . . . . . 6599 1 591 . 1 1 47 47 VAL HA H 1 3.704 0.02 . 1 . . . . . . . . 6599 1 592 . 1 1 47 47 VAL HB H 1 2.336 0.02 . 1 . . . . . . . . 6599 1 593 . 1 1 47 47 VAL HG11 H 1 0.663 0.02 . 2 . . . . . . . . 6599 1 594 . 1 1 47 47 VAL HG12 H 1 0.663 0.02 . 2 . . . . . . . . 6599 1 595 . 1 1 47 47 VAL HG13 H 1 0.663 0.02 . 2 . . . . . . . . 6599 1 596 . 1 1 47 47 VAL HG21 H 1 0.927 0.02 . 2 . . . . . . . . 6599 1 597 . 1 1 47 47 VAL HG22 H 1 0.927 0.02 . 2 . . . . . . . . 6599 1 598 . 1 1 47 47 VAL HG23 H 1 0.927 0.02 . 2 . . . . . . . . 6599 1 599 . 1 1 47 47 VAL C C 13 175.694 0.25 . 1 . . . . . . . . 6599 1 600 . 1 1 47 47 VAL CA C 13 64.594 0.25 . 1 . . . . . . . . 6599 1 601 . 1 1 47 47 VAL CB C 13 31.845 0.25 . 1 . . . . . . . . 6599 1 602 . 1 1 47 47 VAL CG1 C 13 22.890 0.25 . 1 . . . . . . . . 6599 1 603 . 1 1 47 47 VAL CG2 C 13 22.892 0.25 . 1 . . . . . . . . 6599 1 604 . 1 1 47 47 VAL N N 15 126.166 0.25 . 1 . . . . . . . . 6599 1 605 . 1 1 48 48 LYS H H 1 9.556 0.02 . 1 . . . . . . . . 6599 1 606 . 1 1 48 48 LYS HA H 1 4.374 0.02 . 1 . . . . . . . . 6599 1 607 . 1 1 48 48 LYS HB2 H 1 1.638 0.02 . 2 . . . . . . . . 6599 1 608 . 1 1 48 48 LYS HB3 H 1 1.510 0.02 . 2 . . . . . . . . 6599 1 609 . 1 1 48 48 LYS HG2 H 1 1.431 0.02 . 2 . . . . . . . . 6599 1 610 . 1 1 48 48 LYS HG3 H 1 1.314 0.02 . 2 . . . . . . . . 6599 1 611 . 1 1 48 48 LYS HD2 H 1 1.564 0.02 . 2 . . . . . . . . 6599 1 612 . 1 1 48 48 LYS HD3 H 1 1.659 0.02 . 2 . . . . . . . . 6599 1 613 . 1 1 48 48 LYS HE2 H 1 2.967 0.02 . 1 . . . . . . . . 6599 1 614 . 1 1 48 48 LYS HE3 H 1 2.967 0.02 . 1 . . . . . . . . 6599 1 615 . 1 1 48 48 LYS C C 13 175.659 0.25 . 1 . . . . . . . . 6599 1 616 . 1 1 48 48 LYS CA C 13 57.400 0.25 . 1 . . . . . . . . 6599 1 617 . 1 1 48 48 LYS CB C 13 34.096 0.25 . 1 . . . . . . . . 6599 1 618 . 1 1 48 48 LYS CG C 13 24.689 0.25 . 1 . . . . . . . . 6599 1 619 . 1 1 48 48 LYS CD C 13 29.443 0.25 . 1 . . . . . . . . 6599 1 620 . 1 1 48 48 LYS CE C 13 41.631 0.25 . 1 . . . . . . . . 6599 1 621 . 1 1 48 48 LYS N N 15 133.413 0.25 . 1 . . . . . . . . 6599 1 622 . 1 1 49 49 GLU H H 1 7.369 0.02 . 1 . . . . . . . . 6599 1 623 . 1 1 49 49 GLU HA H 1 4.429 0.02 . 1 . . . . . . . . 6599 1 624 . 1 1 49 49 GLU HB2 H 1 1.924 0.02 . 2 . . . . . . . . 6599 1 625 . 1 1 49 49 GLU HB3 H 1 1.776 0.02 . 2 . . . . . . . . 6599 1 626 . 1 1 49 49 GLU HG2 H 1 2.187 0.02 . 2 . . . . . . . . 6599 1 627 . 1 1 49 49 GLU HG3 H 1 1.944 0.02 . 2 . . . . . . . . 6599 1 628 . 1 1 49 49 GLU C C 13 173.862 0.25 . 1 . . . . . . . . 6599 1 629 . 1 1 49 49 GLU CA C 13 55.738 0.25 . 1 . . . . . . . . 6599 1 630 . 1 1 49 49 GLU CB C 13 34.271 0.25 . 1 . . . . . . . . 6599 1 631 . 1 1 49 49 GLU CG C 13 36.179 0.25 . 1 . . . . . . . . 6599 1 632 . 1 1 49 49 GLU N N 15 114.601 0.25 . 1 . . . . . . . . 6599 1 633 . 1 1 50 50 VAL H H 1 9.182 0.02 . 1 . . . . . . . . 6599 1 634 . 1 1 50 50 VAL HA H 1 4.319 0.02 . 1 . . . . . . . . 6599 1 635 . 1 1 50 50 VAL HB H 1 2.106 0.02 . 1 . . . . . . . . 6599 1 636 . 1 1 50 50 VAL HG11 H 1 1.134 0.02 . 2 . . . . . . . . 6599 1 637 . 1 1 50 50 VAL HG12 H 1 1.134 0.02 . 2 . . . . . . . . 6599 1 638 . 1 1 50 50 VAL HG13 H 1 1.134 0.02 . 2 . . . . . . . . 6599 1 639 . 1 1 50 50 VAL HG21 H 1 0.808 0.02 . 2 . . . . . . . . 6599 1 640 . 1 1 50 50 VAL HG22 H 1 0.808 0.02 . 2 . . . . . . . . 6599 1 641 . 1 1 50 50 VAL HG23 H 1 0.808 0.02 . 2 . . . . . . . . 6599 1 642 . 1 1 50 50 VAL C C 13 176.657 0.25 . 1 . . . . . . . . 6599 1 643 . 1 1 50 50 VAL CA C 13 62.316 0.25 . 1 . . . . . . . . 6599 1 644 . 1 1 50 50 VAL CB C 13 31.685 0.25 . 1 . . . . . . . . 6599 1 645 . 1 1 50 50 VAL CG1 C 13 21.327 0.25 . 1 . . . . . . . . 6599 1 646 . 1 1 50 50 VAL CG2 C 13 21.517 0.25 . 1 . . . . . . . . 6599 1 647 . 1 1 50 50 VAL N N 15 127.083 0.25 . 1 . . . . . . . . 6599 1 648 . 1 1 51 51 LYS H H 1 8.772 0.02 . 1 . . . . . . . . 6599 1 649 . 1 1 51 51 LYS HA H 1 4.305 0.02 . 1 . . . . . . . . 6599 1 650 . 1 1 51 51 LYS HB2 H 1 1.750 0.02 . 2 . . . . . . . . 6599 1 651 . 1 1 51 51 LYS HB3 H 1 2.034 0.02 . 2 . . . . . . . . 6599 1 652 . 1 1 51 51 LYS HG2 H 1 1.268 0.02 . 2 . . . . . . . . 6599 1 653 . 1 1 51 51 LYS HG3 H 1 1.202 0.02 . 2 . . . . . . . . 6599 1 654 . 1 1 51 51 LYS HD2 H 1 1.522 0.02 . 1 . . . . . . . . 6599 1 655 . 1 1 51 51 LYS HD3 H 1 1.522 0.02 . 1 . . . . . . . . 6599 1 656 . 1 1 51 51 LYS HE2 H 1 2.816 0.02 . 2 . . . . . . . . 6599 1 657 . 1 1 51 51 LYS HE3 H 1 2.968 0.02 . 2 . . . . . . . . 6599 1 658 . 1 1 51 51 LYS C C 13 175.909 0.25 . 1 . . . . . . . . 6599 1 659 . 1 1 51 51 LYS CA C 13 56.763 0.25 . 1 . . . . . . . . 6599 1 660 . 1 1 51 51 LYS CB C 13 32.471 0.25 . 1 . . . . . . . . 6599 1 661 . 1 1 51 51 LYS CG C 13 24.827 0.25 . 1 . . . . . . . . 6599 1 662 . 1 1 51 51 LYS CD C 13 27.619 0.25 . 1 . . . . . . . . 6599 1 663 . 1 1 51 51 LYS CE C 13 41.603 0.25 . 1 . . . . . . . . 6599 1 664 . 1 1 51 51 LYS N N 15 124.573 0.25 . 1 . . . . . . . . 6599 1 665 . 1 1 52 52 LYS H H 1 7.027 0.02 . 1 . . . . . . . . 6599 1 666 . 1 1 52 52 LYS HA H 1 4.723 0.02 . 1 . . . . . . . . 6599 1 667 . 1 1 52 52 LYS HB2 H 1 1.354 0.02 . 2 . . . . . . . . 6599 1 668 . 1 1 52 52 LYS HB3 H 1 1.818 0.02 . 2 . . . . . . . . 6599 1 669 . 1 1 52 52 LYS HG2 H 1 1.489 0.02 . 2 . . . . . . . . 6599 1 670 . 1 1 52 52 LYS HG3 H 1 1.149 0.02 . 2 . . . . . . . . 6599 1 671 . 1 1 52 52 LYS HD2 H 1 1.626 0.02 . 2 . . . . . . . . 6599 1 672 . 1 1 52 52 LYS HD3 H 1 2.005 0.02 . 2 . . . . . . . . 6599 1 673 . 1 1 52 52 LYS HE2 H 1 2.965 0.02 . 1 . . . . . . . . 6599 1 674 . 1 1 52 52 LYS HE3 H 1 2.965 0.02 . 1 . . . . . . . . 6599 1 675 . 1 1 52 52 LYS C C 13 173.612 0.25 . 1 . . . . . . . . 6599 1 676 . 1 1 52 52 LYS CA C 13 52.520 0.25 . 1 . . . . . . . . 6599 1 677 . 1 1 52 52 LYS CB C 13 37.491 0.25 . 1 . . . . . . . . 6599 1 678 . 1 1 52 52 LYS CG C 13 24.041 0.25 . 1 . . . . . . . . 6599 1 679 . 1 1 52 52 LYS CD C 13 28.522 0.25 . 1 . . . . . . . . 6599 1 680 . 1 1 52 52 LYS CE C 13 42.379 0.25 . 1 . . . . . . . . 6599 1 681 . 1 1 52 52 LYS N N 15 115.223 0.25 . 1 . . . . . . . . 6599 1 682 . 1 1 53 53 LYS H H 1 8.850 0.02 . 1 . . . . . . . . 6599 1 683 . 1 1 53 53 LYS HA H 1 4.557 0.02 . 1 . . . . . . . . 6599 1 684 . 1 1 53 53 LYS HB2 H 1 1.718 0.02 . 1 . . . . . . . . 6599 1 685 . 1 1 53 53 LYS HB3 H 1 1.718 0.02 . 1 . . . . . . . . 6599 1 686 . 1 1 53 53 LYS HG2 H 1 1.476 0.02 . 2 . . . . . . . . 6599 1 687 . 1 1 53 53 LYS HG3 H 1 1.298 0.02 . 2 . . . . . . . . 6599 1 688 . 1 1 53 53 LYS HD2 H 1 1.662 0.02 . 1 . . . . . . . . 6599 1 689 . 1 1 53 53 LYS HD3 H 1 1.662 0.02 . 1 . . . . . . . . 6599 1 690 . 1 1 53 53 LYS HE2 H 1 3.049 0.02 . 1 . . . . . . . . 6599 1 691 . 1 1 53 53 LYS HE3 H 1 3.049 0.02 . 1 . . . . . . . . 6599 1 692 . 1 1 53 53 LYS C C 13 175.562 0.25 . 1 . . . . . . . . 6599 1 693 . 1 1 53 53 LYS CA C 13 53.822 0.25 . 1 . . . . . . . . 6599 1 694 . 1 1 53 53 LYS CB C 13 35.813 0.25 . 1 . . . . . . . . 6599 1 695 . 1 1 53 53 LYS CG C 13 23.943 0.25 . 1 . . . . . . . . 6599 1 696 . 1 1 53 53 LYS CD C 13 29.140 0.25 . 1 . . . . . . . . 6599 1 697 . 1 1 53 53 LYS CE C 13 42.295 0.25 . 1 . . . . . . . . 6599 1 698 . 1 1 53 53 LYS N N 15 118.457 0.25 . 1 . . . . . . . . 6599 1 699 . 1 1 54 54 GLU H H 1 8.491 0.02 . 1 . . . . . . . . 6599 1 700 . 1 1 54 54 GLU HA H 1 3.571 0.02 . 1 . . . . . . . . 6599 1 701 . 1 1 54 54 GLU HB2 H 1 1.840 0.02 . 1 . . . . . . . . 6599 1 702 . 1 1 54 54 GLU HB3 H 1 1.840 0.02 . 1 . . . . . . . . 6599 1 703 . 1 1 54 54 GLU HG2 H 1 2.282 0.02 . 2 . . . . . . . . 6599 1 704 . 1 1 54 54 GLU HG3 H 1 1.953 0.02 . 2 . . . . . . . . 6599 1 705 . 1 1 54 54 GLU C C 13 177.348 0.25 . 1 . . . . . . . . 6599 1 706 . 1 1 54 54 GLU CA C 13 58.795 0.25 . 1 . . . . . . . . 6599 1 707 . 1 1 54 54 GLU CB C 13 29.084 0.25 . 1 . . . . . . . . 6599 1 708 . 1 1 54 54 GLU CG C 13 37.536 0.25 . 1 . . . . . . . . 6599 1 709 . 1 1 54 54 GLU N N 15 119.539 0.25 . 1 . . . . . . . . 6599 1 710 . 1 1 55 55 GLY H H 1 9.248 0.02 . 1 . . . . . . . . 6599 1 711 . 1 1 55 55 GLY HA2 H 1 4.500 0.02 . 2 . . . . . . . . 6599 1 712 . 1 1 55 55 GLY HA3 H 1 3.746 0.02 . 2 . . . . . . . . 6599 1 713 . 1 1 55 55 GLY C C 13 174.870 0.25 . 1 . . . . . . . . 6599 1 714 . 1 1 55 55 GLY CA C 13 44.888 0.25 . 1 . . . . . . . . 6599 1 715 . 1 1 55 55 GLY N N 15 113.999 0.25 . 1 . . . . . . . . 6599 1 716 . 1 1 56 56 ASP H H 1 8.321 0.02 . 1 . . . . . . . . 6599 1 717 . 1 1 56 56 ASP HA H 1 4.668 0.02 . 1 . . . . . . . . 6599 1 718 . 1 1 56 56 ASP HB2 H 1 2.648 0.02 . 2 . . . . . . . . 6599 1 719 . 1 1 56 56 ASP HB3 H 1 2.896 0.02 . 2 . . . . . . . . 6599 1 720 . 1 1 56 56 ASP C C 13 175.695 0.25 . 1 . . . . . . . . 6599 1 721 . 1 1 56 56 ASP CA C 13 55.211 0.25 . 1 . . . . . . . . 6599 1 722 . 1 1 56 56 ASP CB C 13 41.300 0.25 . 1 . . . . . . . . 6599 1 723 . 1 1 56 56 ASP N N 15 122.158 0.25 . 1 . . . . . . . . 6599 1 724 . 1 1 57 57 PHE H H 1 8.686 0.02 . 1 . . . . . . . . 6599 1 725 . 1 1 57 57 PHE HA H 1 4.979 0.02 . 1 . . . . . . . . 6599 1 726 . 1 1 57 57 PHE HB2 H 1 3.152 0.02 . 2 . . . . . . . . 6599 1 727 . 1 1 57 57 PHE HB3 H 1 2.992 0.02 . 2 . . . . . . . . 6599 1 728 . 1 1 57 57 PHE HD1 H 1 7.194 0.02 . 1 . . . . . . . . 6599 1 729 . 1 1 57 57 PHE HD2 H 1 7.194 0.02 . 1 . . . . . . . . 6599 1 730 . 1 1 57 57 PHE HE1 H 1 7.303 0.02 . 1 . . . . . . . . 6599 1 731 . 1 1 57 57 PHE HE2 H 1 7.303 0.02 . 1 . . . . . . . . 6599 1 732 . 1 1 57 57 PHE HZ H 1 7.241 0.02 . 3 . . . . . . . . 6599 1 733 . 1 1 57 57 PHE C C 13 175.695 0.25 . 1 . . . . . . . . 6599 1 734 . 1 1 57 57 PHE CA C 13 58.425 0.25 . 1 . . . . . . . . 6599 1 735 . 1 1 57 57 PHE CB C 13 39.530 0.25 . 1 . . . . . . . . 6599 1 736 . 1 1 57 57 PHE CD1 C 13 131.985 0.25 . 1 . . . . . . . . 6599 1 737 . 1 1 57 57 PHE CD2 C 13 131.985 0.25 . 1 . . . . . . . . 6599 1 738 . 1 1 57 57 PHE CE1 C 13 131.529 0.25 . 1 . . . . . . . . 6599 1 739 . 1 1 57 57 PHE CE2 C 13 131.529 0.25 . 1 . . . . . . . . 6599 1 740 . 1 1 57 57 PHE CZ C 13 129.810 0.25 . 3 . . . . . . . . 6599 1 741 . 1 1 57 57 PHE N N 15 122.104 0.25 . 1 . . . . . . . . 6599 1 742 . 1 1 58 58 VAL H H 1 8.677 0.02 . 1 . . . . . . . . 6599 1 743 . 1 1 58 58 VAL HA H 1 4.484 0.02 . 1 . . . . . . . . 6599 1 744 . 1 1 58 58 VAL HB H 1 2.079 0.02 . 1 . . . . . . . . 6599 1 745 . 1 1 58 58 VAL HG11 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 746 . 1 1 58 58 VAL HG12 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 747 . 1 1 58 58 VAL HG13 H 1 0.787 0.02 . 2 . . . . . . . . 6599 1 748 . 1 1 58 58 VAL HG21 H 1 0.684 0.02 . 2 . . . . . . . . 6599 1 749 . 1 1 58 58 VAL HG22 H 1 0.684 0.02 . 2 . . . . . . . . 6599 1 750 . 1 1 58 58 VAL HG23 H 1 0.684 0.02 . 2 . . . . . . . . 6599 1 751 . 1 1 58 58 VAL C C 13 172.430 0.25 . 1 . . . . . . . . 6599 1 752 . 1 1 58 58 VAL CA C 13 59.112 0.25 . 1 . . . . . . . . 6599 1 753 . 1 1 58 58 VAL CB C 13 34.769 0.25 . 1 . . . . . . . . 6599 1 754 . 1 1 58 58 VAL CG1 C 13 22.810 0.25 . 1 . . . . . . . . 6599 1 755 . 1 1 58 58 VAL CG2 C 13 20.218 0.25 . 1 . . . . . . . . 6599 1 756 . 1 1 58 58 VAL N N 15 122.204 0.25 . 1 . . . . . . . . 6599 1 757 . 1 1 59 59 ASN H H 1 8.483 0.02 . 1 . . . . . . . . 6599 1 758 . 1 1 59 59 ASN HA H 1 4.707 0.02 . 1 . . . . . . . . 6599 1 759 . 1 1 59 59 ASN HB2 H 1 2.616 0.02 . 2 . . . . . . . . 6599 1 760 . 1 1 59 59 ASN HB3 H 1 2.540 0.02 . 2 . . . . . . . . 6599 1 761 . 1 1 59 59 ASN HD21 H 1 7.991 0.02 . 2 . . . . . . . . 6599 1 762 . 1 1 59 59 ASN HD22 H 1 7.060 0.02 . 2 . . . . . . . . 6599 1 763 . 1 1 59 59 ASN C C 13 174.672 0.25 . 1 . . . . . . . . 6599 1 764 . 1 1 59 59 ASN CA C 13 51.437 0.25 . 1 . . . . . . . . 6599 1 765 . 1 1 59 59 ASN CB C 13 42.029 0.25 . 1 . . . . . . . . 6599 1 766 . 1 1 59 59 ASN N N 15 118.652 0.25 . 1 . . . . . . . . 6599 1 767 . 1 1 59 59 ASN ND2 N 15 114.884 0.25 . 1 . . . . . . . . 6599 1 768 . 1 1 60 60 GLU H H 1 8.479 0.02 . 1 . . . . . . . . 6599 1 769 . 1 1 60 60 GLU HA H 1 3.429 0.02 . 1 . . . . . . . . 6599 1 770 . 1 1 60 60 GLU HB2 H 1 1.791 0.02 . 2 . . . . . . . . 6599 1 771 . 1 1 60 60 GLU HB3 H 1 1.851 0.02 . 2 . . . . . . . . 6599 1 772 . 1 1 60 60 GLU HG2 H 1 2.137 0.02 . 2 . . . . . . . . 6599 1 773 . 1 1 60 60 GLU HG3 H 1 2.084 0.02 . 2 . . . . . . . . 6599 1 774 . 1 1 60 60 GLU C C 13 177.554 0.25 . 1 . . . . . . . . 6599 1 775 . 1 1 60 60 GLU CA C 13 58.269 0.25 . 1 . . . . . . . . 6599 1 776 . 1 1 60 60 GLU CB C 13 29.180 0.25 . 1 . . . . . . . . 6599 1 777 . 1 1 60 60 GLU CG C 13 35.650 0.25 . 1 . . . . . . . . 6599 1 778 . 1 1 60 60 GLU N N 15 119.188 0.25 . 1 . . . . . . . . 6599 1 779 . 1 1 61 61 GLY H H 1 9.073 0.02 . 1 . . . . . . . . 6599 1 780 . 1 1 61 61 GLY HA2 H 1 4.350 0.02 . 2 . . . . . . . . 6599 1 781 . 1 1 61 61 GLY HA3 H 1 3.571 0.02 . 2 . . . . . . . . 6599 1 782 . 1 1 61 61 GLY C C 13 175.010 0.25 . 1 . . . . . . . . 6599 1 783 . 1 1 61 61 GLY CA C 13 44.771 0.25 . 1 . . . . . . . . 6599 1 784 . 1 1 61 61 GLY N N 15 115.323 0.25 . 1 . . . . . . . . 6599 1 785 . 1 1 62 62 ASP H H 1 8.028 0.02 . 1 . . . . . . . . 6599 1 786 . 1 1 62 62 ASP HA H 1 4.536 0.02 . 1 . . . . . . . . 6599 1 787 . 1 1 62 62 ASP HB2 H 1 2.265 0.02 . 2 . . . . . . . . 6599 1 788 . 1 1 62 62 ASP HB3 H 1 2.823 0.02 . 2 . . . . . . . . 6599 1 789 . 1 1 62 62 ASP C C 13 175.670 0.25 . 1 . . . . . . . . 6599 1 790 . 1 1 62 62 ASP CA C 13 55.187 0.25 . 1 . . . . . . . . 6599 1 791 . 1 1 62 62 ASP CB C 13 41.174 0.25 . 1 . . . . . . . . 6599 1 792 . 1 1 62 62 ASP N N 15 122.197 0.25 . 1 . . . . . . . . 6599 1 793 . 1 1 63 63 VAL H H 1 8.378 0.02 . 1 . . . . . . . . 6599 1 794 . 1 1 63 63 VAL HA H 1 3.838 0.02 . 1 . . . . . . . . 6599 1 795 . 1 1 63 63 VAL HB H 1 1.895 0.02 . 1 . . . . . . . . 6599 1 796 . 1 1 63 63 VAL HG11 H 1 0.774 0.02 . 2 . . . . . . . . 6599 1 797 . 1 1 63 63 VAL HG12 H 1 0.774 0.02 . 2 . . . . . . . . 6599 1 798 . 1 1 63 63 VAL HG13 H 1 0.774 0.02 . 2 . . . . . . . . 6599 1 799 . 1 1 63 63 VAL HG21 H 1 1.000 0.02 . 2 . . . . . . . . 6599 1 800 . 1 1 63 63 VAL HG22 H 1 1.000 0.02 . 2 . . . . . . . . 6599 1 801 . 1 1 63 63 VAL HG23 H 1 1.000 0.02 . 2 . . . . . . . . 6599 1 802 . 1 1 63 63 VAL C C 13 175.551 0.25 . 1 . . . . . . . . 6599 1 803 . 1 1 63 63 VAL CA C 13 63.649 0.25 . 1 . . . . . . . . 6599 1 804 . 1 1 63 63 VAL CB C 13 32.776 0.25 . 1 . . . . . . . . 6599 1 805 . 1 1 63 63 VAL CG1 C 13 21.810 0.25 . 1 . . . . . . . . 6599 1 806 . 1 1 63 63 VAL CG2 C 13 21.810 0.25 . 1 . . . . . . . . 6599 1 807 . 1 1 63 63 VAL N N 15 121.155 0.25 . 1 . . . . . . . . 6599 1 808 . 1 1 64 64 LEU H H 1 8.899 0.02 . 1 . . . . . . . . 6599 1 809 . 1 1 64 64 LEU HA H 1 4.380 0.02 . 1 . . . . . . . . 6599 1 810 . 1 1 64 64 LEU HB2 H 1 1.248 0.02 . 2 . . . . . . . . 6599 1 811 . 1 1 64 64 LEU HB3 H 1 1.591 0.02 . 2 . . . . . . . . 6599 1 812 . 1 1 64 64 LEU HG H 1 1.409 0.02 . 1 . . . . . . . . 6599 1 813 . 1 1 64 64 LEU HD11 H 1 0.841 0.02 . 2 . . . . . . . . 6599 1 814 . 1 1 64 64 LEU HD12 H 1 0.841 0.02 . 2 . . . . . . . . 6599 1 815 . 1 1 64 64 LEU HD13 H 1 0.841 0.02 . 2 . . . . . . . . 6599 1 816 . 1 1 64 64 LEU HD21 H 1 0.711 0.02 . 2 . . . . . . . . 6599 1 817 . 1 1 64 64 LEU HD22 H 1 0.711 0.02 . 2 . . . . . . . . 6599 1 818 . 1 1 64 64 LEU HD23 H 1 0.711 0.02 . 2 . . . . . . . . 6599 1 819 . 1 1 64 64 LEU C C 13 175.524 0.25 . 1 . . . . . . . . 6599 1 820 . 1 1 64 64 LEU CA C 13 56.155 0.25 . 1 . . . . . . . . 6599 1 821 . 1 1 64 64 LEU CB C 13 43.815 0.25 . 1 . . . . . . . . 6599 1 822 . 1 1 64 64 LEU CG C 13 27.080 0.25 . 1 . . . . . . . . 6599 1 823 . 1 1 64 64 LEU CD1 C 13 23.826 0.25 . 1 . . . . . . . . 6599 1 824 . 1 1 64 64 LEU CD2 C 13 26.842 0.25 . 1 . . . . . . . . 6599 1 825 . 1 1 64 64 LEU N N 15 125.853 0.25 . 1 . . . . . . . . 6599 1 826 . 1 1 65 65 LEU H H 1 7.700 0.02 . 1 . . . . . . . . 6599 1 827 . 1 1 65 65 LEU HA H 1 5.150 0.02 . 1 . . . . . . . . 6599 1 828 . 1 1 65 65 LEU HB2 H 1 1.718 0.02 . 2 . . . . . . . . 6599 1 829 . 1 1 65 65 LEU HB3 H 1 1.595 0.02 . 2 . . . . . . . . 6599 1 830 . 1 1 65 65 LEU HG H 1 1.506 0.02 . 1 . . . . . . . . 6599 1 831 . 1 1 65 65 LEU HD11 H 1 0.812 0.02 . 2 . . . . . . . . 6599 1 832 . 1 1 65 65 LEU HD12 H 1 0.812 0.02 . 2 . . . . . . . . 6599 1 833 . 1 1 65 65 LEU HD13 H 1 0.812 0.02 . 2 . . . . . . . . 6599 1 834 . 1 1 65 65 LEU HD21 H 1 0.808 0.02 . 2 . . . . . . . . 6599 1 835 . 1 1 65 65 LEU HD22 H 1 0.808 0.02 . 2 . . . . . . . . 6599 1 836 . 1 1 65 65 LEU HD23 H 1 0.808 0.02 . 2 . . . . . . . . 6599 1 837 . 1 1 65 65 LEU C C 13 175.953 0.25 . 1 . . . . . . . . 6599 1 838 . 1 1 65 65 LEU CA C 13 52.722 0.25 . 1 . . . . . . . . 6599 1 839 . 1 1 65 65 LEU CB C 13 44.829 0.25 . 1 . . . . . . . . 6599 1 840 . 1 1 65 65 LEU CG C 13 26.182 0.25 . 1 . . . . . . . . 6599 1 841 . 1 1 65 65 LEU CD1 C 13 26.859 0.25 . 1 . . . . . . . . 6599 1 842 . 1 1 65 65 LEU CD2 C 13 25.968 0.25 . 1 . . . . . . . . 6599 1 843 . 1 1 65 65 LEU N N 15 111.759 0.25 . 1 . . . . . . . . 6599 1 844 . 1 1 66 66 GLU H H 1 8.514 0.02 . 1 . . . . . . . . 6599 1 845 . 1 1 66 66 GLU HA H 1 4.711 0.02 . 1 . . . . . . . . 6599 1 846 . 1 1 66 66 GLU HB2 H 1 2.045 0.02 . 2 . . . . . . . . 6599 1 847 . 1 1 66 66 GLU HB3 H 1 1.741 0.02 . 2 . . . . . . . . 6599 1 848 . 1 1 66 66 GLU HG2 H 1 2.271 0.02 . 2 . . . . . . . . 6599 1 849 . 1 1 66 66 GLU HG3 H 1 2.104 0.02 . 2 . . . . . . . . 6599 1 850 . 1 1 66 66 GLU C C 13 177.595 0.25 . 1 . . . . . . . . 6599 1 851 . 1 1 66 66 GLU CA C 13 55.014 0.25 . 1 . . . . . . . . 6599 1 852 . 1 1 66 66 GLU CB C 13 32.422 0.25 . 1 . . . . . . . . 6599 1 853 . 1 1 66 66 GLU CG C 13 35.510 0.25 . 1 . . . . . . . . 6599 1 854 . 1 1 66 66 GLU N N 15 120.114 0.25 . 1 . . . . . . . . 6599 1 855 . 1 1 67 67 LEU H H 1 9.483 0.02 . 1 . . . . . . . . 6599 1 856 . 1 1 67 67 LEU HA H 1 5.170 0.02 . 1 . . . . . . . . 6599 1 857 . 1 1 67 67 LEU HB2 H 1 1.465 0.02 . 2 . . . . . . . . 6599 1 858 . 1 1 67 67 LEU HB3 H 1 1.677 0.02 . 2 . . . . . . . . 6599 1 859 . 1 1 67 67 LEU HG H 1 1.412 0.02 . 1 . . . . . . . . 6599 1 860 . 1 1 67 67 LEU HD11 H 1 0.618 0.02 . 2 . . . . . . . . 6599 1 861 . 1 1 67 67 LEU HD12 H 1 0.618 0.02 . 2 . . . . . . . . 6599 1 862 . 1 1 67 67 LEU HD13 H 1 0.618 0.02 . 2 . . . . . . . . 6599 1 863 . 1 1 67 67 LEU HD21 H 1 0.549 0.02 . 2 . . . . . . . . 6599 1 864 . 1 1 67 67 LEU HD22 H 1 0.549 0.02 . 2 . . . . . . . . 6599 1 865 . 1 1 67 67 LEU HD23 H 1 0.549 0.02 . 2 . . . . . . . . 6599 1 866 . 1 1 67 67 LEU C C 13 176.979 0.25 . 1 . . . . . . . . 6599 1 867 . 1 1 67 67 LEU CA C 13 53.592 0.25 . 1 . . . . . . . . 6599 1 868 . 1 1 67 67 LEU CB C 13 44.126 0.25 . 1 . . . . . . . . 6599 1 869 . 1 1 67 67 LEU CG C 13 27.470 0.25 . 1 . . . . . . . . 6599 1 870 . 1 1 67 67 LEU CD1 C 13 25.480 0.25 . 1 . . . . . . . . 6599 1 871 . 1 1 67 67 LEU CD2 C 13 23.860 0.25 . 1 . . . . . . . . 6599 1 872 . 1 1 67 67 LEU N N 15 126.587 0.25 . 1 . . . . . . . . 6599 1 873 . 1 1 68 68 SER H H 1 9.174 0.02 . 1 . . . . . . . . 6599 1 874 . 1 1 68 68 SER HA H 1 4.489 0.02 . 1 . . . . . . . . 6599 1 875 . 1 1 68 68 SER HB2 H 1 3.821 0.02 . 1 . . . . . . . . 6599 1 876 . 1 1 68 68 SER HB3 H 1 3.821 0.02 . 1 . . . . . . . . 6599 1 877 . 1 1 68 68 SER CA C 13 58.160 0.25 . 1 . . . . . . . . 6599 1 878 . 1 1 68 68 SER CB C 13 64.323 0.25 . 1 . . . . . . . . 6599 1 879 . 1 1 68 68 SER N N 15 116.757 0.25 . 1 . . . . . . . . 6599 1 880 . 1 1 69 69 ASN HA H 1 4.794 0.02 . 1 . . . . . . . . 6599 1 881 . 1 1 69 69 ASN HB2 H 1 2.900 0.02 . 2 . . . . . . . . 6599 1 882 . 1 1 69 69 ASN HB3 H 1 2.809 0.02 . 2 . . . . . . . . 6599 1 883 . 1 1 69 69 ASN HD21 H 1 7.616 0.02 . 2 . . . . . . . . 6599 1 884 . 1 1 69 69 ASN HD22 H 1 6.972 0.02 . 2 . . . . . . . . 6599 1 885 . 1 1 69 69 ASN C C 13 175.245 0.25 . 1 . . . . . . . . 6599 1 886 . 1 1 69 69 ASN CA C 13 53.595 0.25 . 1 . . . . . . . . 6599 1 887 . 1 1 69 69 ASN CB C 13 38.873 0.25 . 1 . . . . . . . . 6599 1 888 . 1 1 69 69 ASN ND2 N 15 112.720 0.25 . 1 . . . . . . . . 6599 1 889 . 1 1 70 70 SER H H 1 8.408 0.02 . 1 . . . . . . . . 6599 1 890 . 1 1 70 70 SER HA H 1 4.596 0.02 . 1 . . . . . . . . 6599 1 891 . 1 1 70 70 SER HB2 H 1 3.867 0.02 . 2 . . . . . . . . 6599 1 892 . 1 1 70 70 SER HB3 H 1 3.890 0.02 . 2 . . . . . . . . 6599 1 893 . 1 1 70 70 SER C C 13 174.787 0.25 . 1 . . . . . . . . 6599 1 894 . 1 1 70 70 SER CA C 13 58.461 0.25 . 1 . . . . . . . . 6599 1 895 . 1 1 70 70 SER CB C 13 64.104 0.25 . 1 . . . . . . . . 6599 1 896 . 1 1 70 70 SER N N 15 115.994 0.25 . 1 . . . . . . . . 6599 1 897 . 1 1 71 71 THR H H 1 8.304 0.02 . 1 . . . . . . . . 6599 1 898 . 1 1 71 71 THR HA H 1 4.405 0.02 . 1 . . . . . . . . 6599 1 899 . 1 1 71 71 THR HB H 1 4.297 0.02 . 1 . . . . . . . . 6599 1 900 . 1 1 71 71 THR HG21 H 1 1.214 0.02 . 1 . . . . . . . . 6599 1 901 . 1 1 71 71 THR HG22 H 1 1.214 0.02 . 1 . . . . . . . . 6599 1 902 . 1 1 71 71 THR HG23 H 1 1.214 0.02 . 1 . . . . . . . . 6599 1 903 . 1 1 71 71 THR C C 13 173.718 0.25 . 1 . . . . . . . . 6599 1 904 . 1 1 71 71 THR CA C 13 61.887 0.25 . 1 . . . . . . . . 6599 1 905 . 1 1 71 71 THR CB C 13 69.882 0.25 . 1 . . . . . . . . 6599 1 906 . 1 1 71 71 THR CG2 C 13 21.630 0.25 . 1 . . . . . . . . 6599 1 907 . 1 1 71 71 THR N N 15 115.908 0.25 . 1 . . . . . . . . 6599 1 908 . 1 1 72 72 GLN H H 1 8.037 0.02 . 1 . . . . . . . . 6599 1 909 . 1 1 72 72 GLN HA H 1 4.189 0.02 . 1 . . . . . . . . 6599 1 910 . 1 1 72 72 GLN HB2 H 1 2.123 0.02 . 2 . . . . . . . . 6599 1 911 . 1 1 72 72 GLN HB3 H 1 1.939 0.02 . 2 . . . . . . . . 6599 1 912 . 1 1 72 72 GLN HG2 H 1 2.304 0.02 . 1 . . . . . . . . 6599 1 913 . 1 1 72 72 GLN HG3 H 1 2.304 0.02 . 1 . . . . . . . . 6599 1 914 . 1 1 72 72 GLN HE21 H 1 7.531 0.02 . 2 . . . . . . . . 6599 1 915 . 1 1 72 72 GLN HE22 H 1 6.828 0.02 . 2 . . . . . . . . 6599 1 916 . 1 1 72 72 GLN CA C 13 57.537 0.25 . 1 . . . . . . . . 6599 1 917 . 1 1 72 72 GLN CB C 13 30.534 0.25 . 1 . . . . . . . . 6599 1 918 . 1 1 72 72 GLN CG C 13 34.330 0.25 . 1 . . . . . . . . 6599 1 919 . 1 1 72 72 GLN N N 15 127.115 0.25 . 1 . . . . . . . . 6599 1 920 . 1 1 72 72 GLN NE2 N 15 112.392 0.25 . 1 . . . . . . . . 6599 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6599 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6599 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 BTI HN2 H 1 6.093 0.02 . 1 . . . . . . . . 6599 2 2 . 2 2 1 1 BTI HN3 H 1 6.717 0.02 . 1 . . . . . . . . 6599 2 3 . 2 2 1 1 BTI H4 H 1 2.572 0.02 . 1 . . . . . . . . 6599 2 4 . 2 2 1 1 BTI H62 H 1 2.002 0.02 . 1 . . . . . . . . 6599 2 5 . 2 2 1 1 BTI H63 H 1 2.321 0.02 . 1 . . . . . . . . 6599 2 6 . 2 2 1 1 BTI H5 H 1 2.814 0.02 . 1 . . . . . . . . 6599 2 7 . 2 2 1 1 BTI H2 H 1 2.556 0.02 . 1 . . . . . . . . 6599 2 8 . 2 2 1 1 BTI H102 H 1 2.250 0.02 . 1 . . . . . . . . 6599 2 9 . 2 2 1 1 BTI H103 H 1 2.122 0.02 . 1 . . . . . . . . 6599 2 10 . 2 2 1 1 BTI H92 H 1 1.555 0.02 . 1 . . . . . . . . 6599 2 11 . 2 2 1 1 BTI H93 H 1 1.159 0.02 . 1 . . . . . . . . 6599 2 12 . 2 2 1 1 BTI H82 H 1 1.013 0.02 . 1 . . . . . . . . 6599 2 13 . 2 2 1 1 BTI H83 H 1 1.166 0.02 . 1 . . . . . . . . 6599 2 14 . 2 2 1 1 BTI H72 H 1 1.172 0.02 . 1 . . . . . . . . 6599 2 15 . 2 2 1 1 BTI H73 H 1 1.460 0.02 . 1 . . . . . . . . 6599 2 stop_ save_