data_4414 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4414 _Entry.Title ; NMR Solution Structure of Plastocyanin from the Photosynthetic Prokaryote, Prochlorothrix hollandica (minimized average structure) ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-09-20 _Entry.Accession_date 1999-09-21 _Entry.Last_release_date 2000-02-21 _Entry.Original_release_date 2000-02-21 _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 Charles Babu . R. . 4414 2 Brian Volkman . F. . 4414 3 George Bullerjahn . S. . 4414 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4414 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 666 4414 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 . . 2000-02-21 1999-09-20 original author . 4414 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4414 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99230189 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Babu, C. R., Volkman, B. F., and Bullerjahn, G. S., "NMR Solution Structure of Plastocyanin from the Photosynthetic Prokaryote, Prochlorothrix hollandica," Biochemistry 38, 4988-4995 (1999). ; _Citation.Title ; NMR Solution Structure of Plastocyanin from the Photosynthetic Prokaryote, Prochlorothrix hollandica ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 16 _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 4988 _Citation.Page_last 4995 _Citation.Year 1999 _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 Charles Babu . R. . 4414 1 2 Brian Volkman . F. . 4414 1 3 George Bullerjahn . S. . 4414 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'electron transport' 4414 1 photosynthesis 4414 1 'type I copper protein' 4414 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PC _Assembly.Entry_ID 4414 _Assembly.ID 1 _Assembly.Name plastocyanin _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 'all bound other' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.10.99.1 _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 4414 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 PC 1 $PC . . . native . . . . . 4414 1 2 Cu 2 $Cu1 . . . native . . . . . 4414 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 1B3I . 'Chain A, Nmr Solution Structure Of Plastocyanin From The Photosynthetic Prokaryote, Prochlorothrix Hollandica (Minimized Average Structure)' . . . . 4414 1 yes PDB 2B3I . 'Chain A, Nmr Solution Structure Of Plastocyanin From The Photosynthetic Prokaryote, Prochlorothrix Hollandica (19 Structures)' . . . . 4414 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID PC abbreviation 4414 1 plastocyanin system 4414 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 4414 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PC _Entity.Sf_category entity _Entity.Sf_framecode PC _Entity.Entry_ID 4414 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name plastocyanin _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 ; ASVQIKMGTDKYAPLYEPKA LSISAGDTVEFVMNKVGPHN VIFDKVPAGESAPALSNTKL AIAPGSFYSVTLGTPGTYSF YCTPHRGAGMVGTITVE ; _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all bound other' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1B3I . "Nmr Solution Structure Of Plastocyanin From The Photosynthetic Prokaryote, Prochlorothrix Hollandica (Minimized Average Structu" . . . . . 98.97 97 100.00 100.00 4.78e-62 . . . . 4414 1 2 no PDB 2B3I . "Nmr Solution Structure Of Plastocyanin From The Photosynthetic Prokaryote, Prochlorothrix Hollandica (19 Structures)" . . . . . 98.97 97 100.00 100.00 4.78e-62 . . . . 4414 1 3 no PDB 2JXM . "Ensemble Of Twenty Structures Of The Prochlorothrix Hollandica Plastocyanin- Cytochrome F Complex" . . . . . 100.00 97 100.00 100.00 8.73e-63 . . . . 4414 1 4 no GB AAD09144 . "plastocyanin precursor [Prochlorothrix hollandica]" . . . . . 100.00 131 97.94 98.97 4.96e-62 . . . . 4414 1 5 no GB KKJ00324 . "plastocyanin [Prochlorothrix hollandica PCC 9006]" . . . . . 100.00 131 98.97 100.00 5.61e-63 . . . . 4414 1 6 no PRF 2107183A . plastocyanin . . . . . 100.00 131 97.94 98.97 4.96e-62 . . . . 4414 1 7 no REF WP_016924140 . "plastocyanin [Prochlorothrix hollandica]" . . . . . 100.00 131 98.97 100.00 5.61e-63 . . . . 4414 1 8 no SP P50057 . "RecName: Full=Plastocyanin; Flags: Precursor" . . . . . 100.00 131 98.97 100.00 9.78e-63 . . . . 4414 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PC abbreviation 4414 1 plastocyanin common 4414 1 T2S variant 4414 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 . ALA . 4414 1 2 . SER . 4414 1 3 . VAL . 4414 1 4 . GLN . 4414 1 5 . ILE . 4414 1 6 . LYS . 4414 1 7 . MET . 4414 1 8 . GLY . 4414 1 9 . THR . 4414 1 10 . ASP . 4414 1 11 . LYS . 4414 1 12 . TYR . 4414 1 13 . ALA . 4414 1 14 . PRO . 4414 1 15 . LEU . 4414 1 16 . TYR . 4414 1 17 . GLU . 4414 1 18 . PRO . 4414 1 19 . LYS . 4414 1 20 . ALA . 4414 1 21 . LEU . 4414 1 22 . SER . 4414 1 23 . ILE . 4414 1 24 . SER . 4414 1 25 . ALA . 4414 1 26 . GLY . 4414 1 27 . ASP . 4414 1 28 . THR . 4414 1 29 . VAL . 4414 1 30 . GLU . 4414 1 31 . PHE . 4414 1 32 . VAL . 4414 1 33 . MET . 4414 1 34 . ASN . 4414 1 35 . LYS . 4414 1 36 . VAL . 4414 1 37 . GLY . 4414 1 38 . PRO . 4414 1 39 . HIS . 4414 1 40 . ASN . 4414 1 41 . VAL . 4414 1 42 . ILE . 4414 1 43 . PHE . 4414 1 44 . ASP . 4414 1 45 . LYS . 4414 1 46 . VAL . 4414 1 47 . PRO . 4414 1 48 . ALA . 4414 1 49 . GLY . 4414 1 50 . GLU . 4414 1 51 . SER . 4414 1 52 . ALA . 4414 1 53 . PRO . 4414 1 54 . ALA . 4414 1 55 . LEU . 4414 1 56 . SER . 4414 1 57 . ASN . 4414 1 58 . THR . 4414 1 59 . LYS . 4414 1 60 . LEU . 4414 1 61 . ALA . 4414 1 62 . ILE . 4414 1 63 . ALA . 4414 1 64 . PRO . 4414 1 65 . GLY . 4414 1 66 . SER . 4414 1 67 . PHE . 4414 1 68 . TYR . 4414 1 69 . SER . 4414 1 70 . VAL . 4414 1 71 . THR . 4414 1 72 . LEU . 4414 1 73 . GLY . 4414 1 74 . THR . 4414 1 75 . PRO . 4414 1 76 . GLY . 4414 1 77 . THR . 4414 1 78 . TYR . 4414 1 79 . SER . 4414 1 80 . PHE . 4414 1 81 . TYR . 4414 1 82 . CYS . 4414 1 83 . THR . 4414 1 84 . PRO . 4414 1 85 . HIS . 4414 1 86 . ARG . 4414 1 87 . GLY . 4414 1 88 . ALA . 4414 1 89 . GLY . 4414 1 90 . MET . 4414 1 91 . VAL . 4414 1 92 . GLY . 4414 1 93 . THR . 4414 1 94 . ILE . 4414 1 95 . THR . 4414 1 96 . VAL . 4414 1 97 . GLU . 4414 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4414 1 . SER 2 2 4414 1 . VAL 3 3 4414 1 . GLN 4 4 4414 1 . ILE 5 5 4414 1 . LYS 6 6 4414 1 . MET 7 7 4414 1 . GLY 8 8 4414 1 . THR 9 9 4414 1 . ASP 10 10 4414 1 . LYS 11 11 4414 1 . TYR 12 12 4414 1 . ALA 13 13 4414 1 . PRO 14 14 4414 1 . LEU 15 15 4414 1 . TYR 16 16 4414 1 . GLU 17 17 4414 1 . PRO 18 18 4414 1 . LYS 19 19 4414 1 . ALA 20 20 4414 1 . LEU 21 21 4414 1 . SER 22 22 4414 1 . ILE 23 23 4414 1 . SER 24 24 4414 1 . ALA 25 25 4414 1 . GLY 26 26 4414 1 . ASP 27 27 4414 1 . THR 28 28 4414 1 . VAL 29 29 4414 1 . GLU 30 30 4414 1 . PHE 31 31 4414 1 . VAL 32 32 4414 1 . MET 33 33 4414 1 . ASN 34 34 4414 1 . LYS 35 35 4414 1 . VAL 36 36 4414 1 . GLY 37 37 4414 1 . PRO 38 38 4414 1 . HIS 39 39 4414 1 . ASN 40 40 4414 1 . VAL 41 41 4414 1 . ILE 42 42 4414 1 . PHE 43 43 4414 1 . ASP 44 44 4414 1 . LYS 45 45 4414 1 . VAL 46 46 4414 1 . PRO 47 47 4414 1 . ALA 48 48 4414 1 . GLY 49 49 4414 1 . GLU 50 50 4414 1 . SER 51 51 4414 1 . ALA 52 52 4414 1 . PRO 53 53 4414 1 . ALA 54 54 4414 1 . LEU 55 55 4414 1 . SER 56 56 4414 1 . ASN 57 57 4414 1 . THR 58 58 4414 1 . LYS 59 59 4414 1 . LEU 60 60 4414 1 . ALA 61 61 4414 1 . ILE 62 62 4414 1 . ALA 63 63 4414 1 . PRO 64 64 4414 1 . GLY 65 65 4414 1 . SER 66 66 4414 1 . PHE 67 67 4414 1 . TYR 68 68 4414 1 . SER 69 69 4414 1 . VAL 70 70 4414 1 . THR 71 71 4414 1 . LEU 72 72 4414 1 . GLY 73 73 4414 1 . THR 74 74 4414 1 . PRO 75 75 4414 1 . GLY 76 76 4414 1 . THR 77 77 4414 1 . TYR 78 78 4414 1 . SER 79 79 4414 1 . PHE 80 80 4414 1 . TYR 81 81 4414 1 . CYS 82 82 4414 1 . THR 83 83 4414 1 . PRO 84 84 4414 1 . HIS 85 85 4414 1 . ARG 86 86 4414 1 . GLY 87 87 4414 1 . ALA 88 88 4414 1 . GLY 89 89 4414 1 . MET 90 90 4414 1 . VAL 91 91 4414 1 . GLY 92 92 4414 1 . THR 93 93 4414 1 . ILE 94 94 4414 1 . THR 95 95 4414 1 . VAL 96 96 4414 1 . GLU 97 97 4414 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 4414 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CU1 . 4414 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 4414 _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 $PC . 1223 organism . 'Prochlorothrix hollandica' 'Prochlorothrix hollandica' . . Eubacteria . Prochlorothrix hollandica . . . . . . . . . . . . 'thylakoid lumen' . pVAPC10 . petE . ; A truncated petE gene lacking the coding region for the transit peptide was cloned into an E. coli expression vector. Expressed protein accumulated as inclusion bodies that were subsequently refolded in-vitro in the presence of Cu(I) ; . . 4414 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 4414 _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 $PC . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . plasmid . . pSCREEN . . . . . . 4414 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 4414 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all . _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 15 11:29:23 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu+] SMILES ACDLabs 10.04 4414 CU1 [Cu+] SMILES CACTVS 3.341 4414 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 4414 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 4414 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4414 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 4414 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 4414 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 4414 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4414 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4414 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4414 _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 plastocyanin . . . 1 $PC . . 3 . . mM . . . . 4414 1 2 'Potassium Phosphate' . . . . . . . 20 . . mM . . . . 4414 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 4414 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 4414 1 pH 7.0 0.2 n/a 4414 1 pressure 1 . atm 4414 1 temperature 298 1 K 4414 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4414 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . 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 4414 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4414 _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 DMX . 750 . . . 4414 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 4414 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4414 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4414 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4414 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 4414 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 4414 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 4414 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4414 _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 H2O proton . . . . ppm 4.80 internal direct . internal cylindrical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 4414 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4414 _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 $chem_shift_ref _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 . 4414 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.13 . . 1 . . . . . . . . 4414 1 2 . 1 1 1 1 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 4414 1 3 . 1 1 1 1 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 4414 1 4 . 1 1 1 1 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 4414 1 5 . 1 1 2 2 SER H H 1 8.53 . . 1 . . . . . . . . 4414 1 6 . 1 1 2 2 SER HA H 1 5.60 . . 1 . . . . . . . . 4414 1 7 . 1 1 2 2 SER HB2 H 1 3.59 . . 2 . . . . . . . . 4414 1 8 . 1 1 2 2 SER HB3 H 1 3.68 . . 2 . . . . . . . . 4414 1 9 . 1 1 3 3 VAL H H 1 8.62 . . 1 . . . . . . . . 4414 1 10 . 1 1 3 3 VAL HA H 1 4.52 . . 1 . . . . . . . . 4414 1 11 . 1 1 3 3 VAL HB H 1 2.01 . . 1 . . . . . . . . 4414 1 12 . 1 1 3 3 VAL HG11 H 1 0.91 . . 1 . . . . . . . . 4414 1 13 . 1 1 3 3 VAL HG12 H 1 0.91 . . 1 . . . . . . . . 4414 1 14 . 1 1 3 3 VAL HG13 H 1 0.91 . . 1 . . . . . . . . 4414 1 15 . 1 1 3 3 VAL HG21 H 1 0.84 . . 1 . . . . . . . . 4414 1 16 . 1 1 3 3 VAL HG22 H 1 0.84 . . 1 . . . . . . . . 4414 1 17 . 1 1 3 3 VAL HG23 H 1 0.84 . . 1 . . . . . . . . 4414 1 18 . 1 1 4 4 GLN H H 1 8.15 . . 1 . . . . . . . . 4414 1 19 . 1 1 4 4 GLN HA H 1 5.47 . . 1 . . . . . . . . 4414 1 20 . 1 1 4 4 GLN HB2 H 1 1.67 . . 2 . . . . . . . . 4414 1 21 . 1 1 4 4 GLN HB3 H 1 1.99 . . 2 . . . . . . . . 4414 1 22 . 1 1 4 4 GLN HG2 H 1 2.21 . . 2 . . . . . . . . 4414 1 23 . 1 1 4 4 GLN HG3 H 1 2.37 . . 2 . . . . . . . . 4414 1 24 . 1 1 4 4 GLN HE21 H 1 6.68 . . 1 . . . . . . . . 4414 1 25 . 1 1 4 4 GLN HE22 H 1 7.61 . . 1 . . . . . . . . 4414 1 26 . 1 1 5 5 ILE H H 1 8.59 . . 1 . . . . . . . . 4414 1 27 . 1 1 5 5 ILE HA H 1 4.34 . . 1 . . . . . . . . 4414 1 28 . 1 1 5 5 ILE HB H 1 1.11 . . 1 . . . . . . . . 4414 1 29 . 1 1 5 5 ILE HG21 H 1 1.00 . . 1 . . . . . . . . 4414 1 30 . 1 1 5 5 ILE HG22 H 1 1.00 . . 1 . . . . . . . . 4414 1 31 . 1 1 5 5 ILE HG23 H 1 1.00 . . 1 . . . . . . . . 4414 1 32 . 1 1 5 5 ILE HG12 H 1 1.37 . . 2 . . . . . . . . 4414 1 33 . 1 1 5 5 ILE HG13 H 1 0.78 . . 2 . . . . . . . . 4414 1 34 . 1 1 5 5 ILE HD11 H 1 0.42 . . 1 . . . . . . . . 4414 1 35 . 1 1 5 5 ILE HD12 H 1 0.42 . . 1 . . . . . . . . 4414 1 36 . 1 1 5 5 ILE HD13 H 1 0.42 . . 1 . . . . . . . . 4414 1 37 . 1 1 6 6 LYS H H 1 8.97 . . 1 . . . . . . . . 4414 1 38 . 1 1 6 6 LYS HA H 1 4.81 . . 1 . . . . . . . . 4414 1 39 . 1 1 6 6 LYS HB2 H 1 2.12 . . 2 . . . . . . . . 4414 1 40 . 1 1 6 6 LYS HB3 H 1 1.86 . . 2 . . . . . . . . 4414 1 41 . 1 1 6 6 LYS HG2 H 1 1.30 . . 1 . . . . . . . . 4414 1 42 . 1 1 6 6 LYS HG3 H 1 1.30 . . 1 . . . . . . . . 4414 1 43 . 1 1 6 6 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4414 1 44 . 1 1 6 6 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4414 1 45 . 1 1 6 6 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 4414 1 46 . 1 1 6 6 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 4414 1 47 . 1 1 7 7 MET H H 1 8.94 . . 1 . . . . . . . . 4414 1 48 . 1 1 7 7 MET HA H 1 4.15 . . 1 . . . . . . . . 4414 1 49 . 1 1 7 7 MET HB2 H 1 2.50 . . 1 . . . . . . . . 4414 1 50 . 1 1 7 7 MET HB3 H 1 1.42 . . 1 . . . . . . . . 4414 1 51 . 1 1 7 7 MET HG2 H 1 2.30 . . 2 . . . . . . . . 4414 1 52 . 1 1 7 7 MET HG3 H 1 2.82 . . 2 . . . . . . . . 4414 1 53 . 1 1 7 7 MET HE1 H 1 1.65 . . 1 . . . . . . . . 4414 1 54 . 1 1 7 7 MET HE2 H 1 1.65 . . 1 . . . . . . . . 4414 1 55 . 1 1 7 7 MET HE3 H 1 1.65 . . 1 . . . . . . . . 4414 1 56 . 1 1 8 8 GLY H H 1 7.71 . . 1 . . . . . . . . 4414 1 57 . 1 1 8 8 GLY HA2 H 1 3.91 . . 1 . . . . . . . . 4414 1 58 . 1 1 8 8 GLY HA3 H 1 5.10 . . 1 . . . . . . . . 4414 1 59 . 1 1 9 9 THR H H 1 8.74 . . 1 . . . . . . . . 4414 1 60 . 1 1 9 9 THR HA H 1 4.65 . . 1 . . . . . . . . 4414 1 61 . 1 1 9 9 THR HB H 1 4.71 . . 1 . . . . . . . . 4414 1 62 . 1 1 9 9 THR HG21 H 1 1.24 . . 1 . . . . . . . . 4414 1 63 . 1 1 9 9 THR HG22 H 1 1.24 . . 1 . . . . . . . . 4414 1 64 . 1 1 9 9 THR HG23 H 1 1.24 . . 1 . . . . . . . . 4414 1 65 . 1 1 9 9 THR HG1 H 1 6.08 . . 1 . . . . . . . . 4414 1 66 . 1 1 10 10 ASP H H 1 9.30 . . 1 . . . . . . . . 4414 1 67 . 1 1 10 10 ASP HA H 1 4.28 . . 1 . . . . . . . . 4414 1 68 . 1 1 10 10 ASP HB2 H 1 2.84 . . 2 . . . . . . . . 4414 1 69 . 1 1 10 10 ASP HB3 H 1 2.63 . . 2 . . . . . . . . 4414 1 70 . 1 1 11 11 LYS H H 1 7.42 . . 1 . . . . . . . . 4414 1 71 . 1 1 11 11 LYS HA H 1 4.51 . . 1 . . . . . . . . 4414 1 72 . 1 1 11 11 LYS HB2 H 1 2.17 . . 2 . . . . . . . . 4414 1 73 . 1 1 11 11 LYS HB3 H 1 1.59 . . 2 . . . . . . . . 4414 1 74 . 1 1 11 11 LYS HG2 H 1 1.52 . . 2 . . . . . . . . 4414 1 75 . 1 1 11 11 LYS HG3 H 1 1.40 . . 2 . . . . . . . . 4414 1 76 . 1 1 11 11 LYS HD2 H 1 1.70 . . 2 . . . . . . . . 4414 1 77 . 1 1 11 11 LYS HD3 H 1 1.73 . . 2 . . . . . . . . 4414 1 78 . 1 1 11 11 LYS HE2 H 1 3.04 . . 1 . . . . . . . . 4414 1 79 . 1 1 11 11 LYS HE3 H 1 3.04 . . 1 . . . . . . . . 4414 1 80 . 1 1 12 12 TYR H H 1 8.00 . . 1 . . . . . . . . 4414 1 81 . 1 1 12 12 TYR HA H 1 3.41 . . 1 . . . . . . . . 4414 1 82 . 1 1 12 12 TYR HB2 H 1 3.16 . . 2 . . . . . . . . 4414 1 83 . 1 1 12 12 TYR HB3 H 1 3.35 . . 2 . . . . . . . . 4414 1 84 . 1 1 12 12 TYR HD1 H 1 6.98 . . 1 . . . . . . . . 4414 1 85 . 1 1 12 12 TYR HD2 H 1 6.98 . . 1 . . . . . . . . 4414 1 86 . 1 1 12 12 TYR HE1 H 1 6.89 . . 1 . . . . . . . . 4414 1 87 . 1 1 12 12 TYR HE2 H 1 6.89 . . 1 . . . . . . . . 4414 1 88 . 1 1 13 13 ALA H H 1 7.49 . . 1 . . . . . . . . 4414 1 89 . 1 1 13 13 ALA HA H 1 5.12 . . 1 . . . . . . . . 4414 1 90 . 1 1 13 13 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 4414 1 91 . 1 1 13 13 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 4414 1 92 . 1 1 13 13 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 4414 1 93 . 1 1 14 14 PRO HA H 1 4.18 . . 1 . . . . . . . . 4414 1 94 . 1 1 14 14 PRO HB2 H 1 1.74 . . 1 . . . . . . . . 4414 1 95 . 1 1 14 14 PRO HB3 H 1 0.96 . . 1 . . . . . . . . 4414 1 96 . 1 1 14 14 PRO HG2 H 1 2.19 . . 2 . . . . . . . . 4414 1 97 . 1 1 14 14 PRO HG3 H 1 1.91 . . 2 . . . . . . . . 4414 1 98 . 1 1 14 14 PRO HD2 H 1 3.75 . . 2 . . . . . . . . 4414 1 99 . 1 1 14 14 PRO HD3 H 1 3.65 . . 2 . . . . . . . . 4414 1 100 . 1 1 15 15 LEU H H 1 7.50 . . 1 . . . . . . . . 4414 1 101 . 1 1 15 15 LEU HA H 1 4.38 . . 1 . . . . . . . . 4414 1 102 . 1 1 15 15 LEU HB2 H 1 1.62 . . 2 . . . . . . . . 4414 1 103 . 1 1 15 15 LEU HB3 H 1 1.20 . . 2 . . . . . . . . 4414 1 104 . 1 1 15 15 LEU HG H 1 1.32 . . 1 . . . . . . . . 4414 1 105 . 1 1 15 15 LEU HD11 H 1 1.02 . . 2 . . . . . . . . 4414 1 106 . 1 1 15 15 LEU HD12 H 1 1.02 . . 2 . . . . . . . . 4414 1 107 . 1 1 15 15 LEU HD13 H 1 1.02 . . 2 . . . . . . . . 4414 1 108 . 1 1 15 15 LEU HD21 H 1 0.90 . . 2 . . . . . . . . 4414 1 109 . 1 1 15 15 LEU HD22 H 1 0.90 . . 2 . . . . . . . . 4414 1 110 . 1 1 15 15 LEU HD23 H 1 0.90 . . 2 . . . . . . . . 4414 1 111 . 1 1 16 16 TYR H H 1 8.60 . . 1 . . . . . . . . 4414 1 112 . 1 1 16 16 TYR HA H 1 5.16 . . 1 . . . . . . . . 4414 1 113 . 1 1 16 16 TYR HB2 H 1 2.55 . . 1 . . . . . . . . 4414 1 114 . 1 1 16 16 TYR HB3 H 1 3.09 . . 1 . . . . . . . . 4414 1 115 . 1 1 16 16 TYR HD1 H 1 6.74 . . 1 . . . . . . . . 4414 1 116 . 1 1 16 16 TYR HD2 H 1 6.74 . . 1 . . . . . . . . 4414 1 117 . 1 1 16 16 TYR HE1 H 1 6.56 . . 1 . . . . . . . . 4414 1 118 . 1 1 16 16 TYR HE2 H 1 6.56 . . 1 . . . . . . . . 4414 1 119 . 1 1 16 16 TYR HH H 1 7.63 . . 1 . . . . . . . . 4414 1 120 . 1 1 17 17 GLU H H 1 8.94 . . 1 . . . . . . . . 4414 1 121 . 1 1 17 17 GLU HA H 1 4.83 . . 1 . . . . . . . . 4414 1 122 . 1 1 17 17 GLU HB2 H 1 1.86 . . 2 . . . . . . . . 4414 1 123 . 1 1 17 17 GLU HB3 H 1 1.75 . . 2 . . . . . . . . 4414 1 124 . 1 1 17 17 GLU HG2 H 1 1.98 . . 2 . . . . . . . . 4414 1 125 . 1 1 17 17 GLU HG3 H 1 2.17 . . 2 . . . . . . . . 4414 1 126 . 1 1 18 18 PRO HA H 1 4.96 . . 1 . . . . . . . . 4414 1 127 . 1 1 18 18 PRO HB2 H 1 2.20 . . 1 . . . . . . . . 4414 1 128 . 1 1 18 18 PRO HB3 H 1 2.62 . . 1 . . . . . . . . 4414 1 129 . 1 1 18 18 PRO HG2 H 1 2.10 . . 2 . . . . . . . . 4414 1 130 . 1 1 18 18 PRO HG3 H 1 1.90 . . 2 . . . . . . . . 4414 1 131 . 1 1 18 18 PRO HD2 H 1 3.77 . . 2 . . . . . . . . 4414 1 132 . 1 1 18 18 PRO HD3 H 1 3.96 . . 2 . . . . . . . . 4414 1 133 . 1 1 19 19 LYS H H 1 8.16 . . 1 . . . . . . . . 4414 1 134 . 1 1 19 19 LYS HA H 1 4.45 . . 1 . . . . . . . . 4414 1 135 . 1 1 19 19 LYS HB2 H 1 2.40 . . 2 . . . . . . . . 4414 1 136 . 1 1 19 19 LYS HB3 H 1 2.11 . . 2 . . . . . . . . 4414 1 137 . 1 1 19 19 LYS HG2 H 1 1.72 . . 2 . . . . . . . . 4414 1 138 . 1 1 19 19 LYS HG3 H 1 1.60 . . 2 . . . . . . . . 4414 1 139 . 1 1 19 19 LYS HD2 H 1 1.90 . . 1 . . . . . . . . 4414 1 140 . 1 1 19 19 LYS HD3 H 1 1.90 . . 1 . . . . . . . . 4414 1 141 . 1 1 19 19 LYS HE2 H 1 3.13 . . 2 . . . . . . . . 4414 1 142 . 1 1 19 19 LYS HE3 H 1 3.18 . . 2 . . . . . . . . 4414 1 143 . 1 1 20 20 ALA H H 1 7.48 . . 1 . . . . . . . . 4414 1 144 . 1 1 20 20 ALA HA H 1 5.53 . . 1 . . . . . . . . 4414 1 145 . 1 1 20 20 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 4414 1 146 . 1 1 20 20 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 4414 1 147 . 1 1 20 20 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 4414 1 148 . 1 1 21 21 LEU H H 1 8.00 . . 1 . . . . . . . . 4414 1 149 . 1 1 21 21 LEU HA H 1 4.76 . . 1 . . . . . . . . 4414 1 150 . 1 1 21 21 LEU HB2 H 1 1.54 . . 2 . . . . . . . . 4414 1 151 . 1 1 21 21 LEU HB3 H 1 1.74 . . 2 . . . . . . . . 4414 1 152 . 1 1 21 21 LEU HG H 1 1.55 . . 1 . . . . . . . . 4414 1 153 . 1 1 21 21 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4414 1 154 . 1 1 21 21 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4414 1 155 . 1 1 21 21 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4414 1 156 . 1 1 21 21 LEU HD21 H 1 0.78 . . 2 . . . . . . . . 4414 1 157 . 1 1 21 21 LEU HD22 H 1 0.78 . . 2 . . . . . . . . 4414 1 158 . 1 1 21 21 LEU HD23 H 1 0.78 . . 2 . . . . . . . . 4414 1 159 . 1 1 22 22 SER H H 1 8.53 . . 1 . . . . . . . . 4414 1 160 . 1 1 22 22 SER HA H 1 5.80 . . 1 . . . . . . . . 4414 1 161 . 1 1 22 22 SER HB2 H 1 3.71 . . 2 . . . . . . . . 4414 1 162 . 1 1 22 22 SER HB3 H 1 3.87 . . 2 . . . . . . . . 4414 1 163 . 1 1 23 23 ILE H H 1 8.98 . . 1 . . . . . . . . 4414 1 164 . 1 1 23 23 ILE HA H 1 4.87 . . 1 . . . . . . . . 4414 1 165 . 1 1 23 23 ILE HB H 1 2.65 . . 1 . . . . . . . . 4414 1 166 . 1 1 23 23 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4414 1 167 . 1 1 23 23 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4414 1 168 . 1 1 23 23 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4414 1 169 . 1 1 23 23 ILE HG12 H 1 1.22 . . 2 . . . . . . . . 4414 1 170 . 1 1 23 23 ILE HG13 H 1 0.74 . . 2 . . . . . . . . 4414 1 171 . 1 1 23 23 ILE HD11 H 1 0.60 . . 1 . . . . . . . . 4414 1 172 . 1 1 23 23 ILE HD12 H 1 0.60 . . 1 . . . . . . . . 4414 1 173 . 1 1 23 23 ILE HD13 H 1 0.60 . . 1 . . . . . . . . 4414 1 174 . 1 1 24 24 SER H H 1 8.53 . . 1 . . . . . . . . 4414 1 175 . 1 1 24 24 SER HA H 1 5.17 . . 1 . . . . . . . . 4414 1 176 . 1 1 24 24 SER HB2 H 1 3.67 . . 2 . . . . . . . . 4414 1 177 . 1 1 24 24 SER HB3 H 1 3.89 . . 2 . . . . . . . . 4414 1 178 . 1 1 25 25 ALA H H 1 8.66 . . 1 . . . . . . . . 4414 1 179 . 1 1 25 25 ALA HA H 1 3.79 . . 1 . . . . . . . . 4414 1 180 . 1 1 25 25 ALA HB1 H 1 1.24 . . 1 . . . . . . . . 4414 1 181 . 1 1 25 25 ALA HB2 H 1 1.24 . . 1 . . . . . . . . 4414 1 182 . 1 1 25 25 ALA HB3 H 1 1.24 . . 1 . . . . . . . . 4414 1 183 . 1 1 26 26 GLY H H 1 9.29 . . 1 . . . . . . . . 4414 1 184 . 1 1 26 26 GLY HA2 H 1 3.34 . . 2 . . . . . . . . 4414 1 185 . 1 1 26 26 GLY HA3 H 1 4.31 . . 2 . . . . . . . . 4414 1 186 . 1 1 27 27 ASP H H 1 8.19 . . 1 . . . . . . . . 4414 1 187 . 1 1 27 27 ASP HA H 1 4.87 . . 1 . . . . . . . . 4414 1 188 . 1 1 27 27 ASP HB2 H 1 3.10 . . 2 . . . . . . . . 4414 1 189 . 1 1 27 27 ASP HB3 H 1 2.54 . . 2 . . . . . . . . 4414 1 190 . 1 1 28 28 THR H H 1 8.43 . . 1 . . . . . . . . 4414 1 191 . 1 1 28 28 THR HA H 1 4.89 . . 1 . . . . . . . . 4414 1 192 . 1 1 28 28 THR HB H 1 3.81 . . 1 . . . . . . . . 4414 1 193 . 1 1 28 28 THR HG21 H 1 0.97 . . 1 . . . . . . . . 4414 1 194 . 1 1 28 28 THR HG22 H 1 0.97 . . 1 . . . . . . . . 4414 1 195 . 1 1 28 28 THR HG23 H 1 0.97 . . 1 . . . . . . . . 4414 1 196 . 1 1 29 29 VAL H H 1 9.01 . . 1 . . . . . . . . 4414 1 197 . 1 1 29 29 VAL HA H 1 4.31 . . 1 . . . . . . . . 4414 1 198 . 1 1 29 29 VAL HB H 1 1.56 . . 1 . . . . . . . . 4414 1 199 . 1 1 29 29 VAL HG11 H 1 0.03 . . 1 . . . . . . . . 4414 1 200 . 1 1 29 29 VAL HG12 H 1 0.03 . . 1 . . . . . . . . 4414 1 201 . 1 1 29 29 VAL HG13 H 1 0.03 . . 1 . . . . . . . . 4414 1 202 . 1 1 29 29 VAL HG21 H 1 0.55 . . 1 . . . . . . . . 4414 1 203 . 1 1 29 29 VAL HG22 H 1 0.55 . . 1 . . . . . . . . 4414 1 204 . 1 1 29 29 VAL HG23 H 1 0.55 . . 1 . . . . . . . . 4414 1 205 . 1 1 30 30 GLU H H 1 8.81 . . 1 . . . . . . . . 4414 1 206 . 1 1 30 30 GLU HA H 1 4.65 . . 1 . . . . . . . . 4414 1 207 . 1 1 30 30 GLU HB2 H 1 1.57 . . 2 . . . . . . . . 4414 1 208 . 1 1 30 30 GLU HB3 H 1 1.94 . . 2 . . . . . . . . 4414 1 209 . 1 1 30 30 GLU HG2 H 1 1.87 . . 2 . . . . . . . . 4414 1 210 . 1 1 30 30 GLU HG3 H 1 2.06 . . 2 . . . . . . . . 4414 1 211 . 1 1 31 31 PHE H H 1 9.00 . . 1 . . . . . . . . 4414 1 212 . 1 1 31 31 PHE HA H 1 5.19 . . 1 . . . . . . . . 4414 1 213 . 1 1 31 31 PHE HB2 H 1 3.51 . . 2 . . . . . . . . 4414 1 214 . 1 1 31 31 PHE HB3 H 1 3.25 . . 2 . . . . . . . . 4414 1 215 . 1 1 31 31 PHE HD1 H 1 6.74 . . 1 . . . . . . . . 4414 1 216 . 1 1 31 31 PHE HD2 H 1 6.74 . . 1 . . . . . . . . 4414 1 217 . 1 1 31 31 PHE HE1 H 1 6.52 . . 1 . . . . . . . . 4414 1 218 . 1 1 31 31 PHE HE2 H 1 6.52 . . 1 . . . . . . . . 4414 1 219 . 1 1 31 31 PHE HZ H 1 5.67 . . 1 . . . . . . . . 4414 1 220 . 1 1 32 32 VAL H H 1 9.28 . . 1 . . . . . . . . 4414 1 221 . 1 1 32 32 VAL HA H 1 4.42 . . 1 . . . . . . . . 4414 1 222 . 1 1 32 32 VAL HB H 1 1.87 . . 1 . . . . . . . . 4414 1 223 . 1 1 32 32 VAL HG11 H 1 0.82 . . 2 . . . . . . . . 4414 1 224 . 1 1 32 32 VAL HG12 H 1 0.82 . . 2 . . . . . . . . 4414 1 225 . 1 1 32 32 VAL HG13 H 1 0.82 . . 2 . . . . . . . . 4414 1 226 . 1 1 32 32 VAL HG21 H 1 0.80 . . 2 . . . . . . . . 4414 1 227 . 1 1 32 32 VAL HG22 H 1 0.80 . . 2 . . . . . . . . 4414 1 228 . 1 1 32 32 VAL HG23 H 1 0.80 . . 2 . . . . . . . . 4414 1 229 . 1 1 33 33 MET H H 1 9.30 . . 1 . . . . . . . . 4414 1 230 . 1 1 33 33 MET HA H 1 4.55 . . 1 . . . . . . . . 4414 1 231 . 1 1 33 33 MET HB2 H 1 1.88 . . 2 . . . . . . . . 4414 1 232 . 1 1 33 33 MET HB3 H 1 2.11 . . 2 . . . . . . . . 4414 1 233 . 1 1 33 33 MET HG2 H 1 2.58 . . 2 . . . . . . . . 4414 1 234 . 1 1 33 33 MET HG3 H 1 1.64 . . 2 . . . . . . . . 4414 1 235 . 1 1 33 33 MET HE1 H 1 1.77 . . 1 . . . . . . . . 4414 1 236 . 1 1 33 33 MET HE2 H 1 1.77 . . 1 . . . . . . . . 4414 1 237 . 1 1 33 33 MET HE3 H 1 1.77 . . 1 . . . . . . . . 4414 1 238 . 1 1 34 34 ASN H H 1 8.70 . . 1 . . . . . . . . 4414 1 239 . 1 1 34 34 ASN HA H 1 5.26 . . 1 . . . . . . . . 4414 1 240 . 1 1 34 34 ASN HB2 H 1 2.25 . . 1 . . . . . . . . 4414 1 241 . 1 1 34 34 ASN HB3 H 1 3.40 . . 1 . . . . . . . . 4414 1 242 . 1 1 34 34 ASN HD21 H 1 7.40 . . 1 . . . . . . . . 4414 1 243 . 1 1 34 34 ASN HD22 H 1 7.70 . . 1 . . . . . . . . 4414 1 244 . 1 1 35 35 LYS H H 1 7.60 . . 1 . . . . . . . . 4414 1 245 . 1 1 35 35 LYS HA H 1 4.72 . . 1 . . . . . . . . 4414 1 246 . 1 1 35 35 LYS HB2 H 1 1.40 . . 1 . . . . . . . . 4414 1 247 . 1 1 35 35 LYS HB3 H 1 1.40 . . 1 . . . . . . . . 4414 1 248 . 1 1 35 35 LYS HG2 H 1 1.75 . . 1 . . . . . . . . 4414 1 249 . 1 1 35 35 LYS HG3 H 1 1.75 . . 1 . . . . . . . . 4414 1 250 . 1 1 35 35 LYS HD2 H 1 0.96 . . 2 . . . . . . . . 4414 1 251 . 1 1 35 35 LYS HD3 H 1 1.08 . . 2 . . . . . . . . 4414 1 252 . 1 1 35 35 LYS HE2 H 1 2.86 . . 1 . . . . . . . . 4414 1 253 . 1 1 35 35 LYS HE3 H 1 2.86 . . 1 . . . . . . . . 4414 1 254 . 1 1 36 36 VAL H H 1 9.09 . . 1 . . . . . . . . 4414 1 255 . 1 1 36 36 VAL HA H 1 3.83 . . 1 . . . . . . . . 4414 1 256 . 1 1 36 36 VAL HB H 1 2.35 . . 1 . . . . . . . . 4414 1 257 . 1 1 36 36 VAL HG11 H 1 1.06 . . 2 . . . . . . . . 4414 1 258 . 1 1 36 36 VAL HG12 H 1 1.06 . . 2 . . . . . . . . 4414 1 259 . 1 1 36 36 VAL HG13 H 1 1.06 . . 2 . . . . . . . . 4414 1 260 . 1 1 36 36 VAL HG21 H 1 0.60 . . 2 . . . . . . . . 4414 1 261 . 1 1 36 36 VAL HG22 H 1 0.60 . . 2 . . . . . . . . 4414 1 262 . 1 1 36 36 VAL HG23 H 1 0.60 . . 2 . . . . . . . . 4414 1 263 . 1 1 37 37 GLY H H 1 7.96 . . 1 . . . . . . . . 4414 1 264 . 1 1 37 37 GLY HA2 H 1 2.69 . . 2 . . . . . . . . 4414 1 265 . 1 1 37 37 GLY HA3 H 1 3.09 . . 2 . . . . . . . . 4414 1 266 . 1 1 38 38 PRO HA H 1 4.63 . . 1 . . . . . . . . 4414 1 267 . 1 1 38 38 PRO HB2 H 1 2.15 . . 1 . . . . . . . . 4414 1 268 . 1 1 38 38 PRO HB3 H 1 2.15 . . 1 . . . . . . . . 4414 1 269 . 1 1 38 38 PRO HG2 H 1 1.76 . . 2 . . . . . . . . 4414 1 270 . 1 1 38 38 PRO HG3 H 1 1.72 . . 2 . . . . . . . . 4414 1 271 . 1 1 38 38 PRO HD2 H 1 3.51 . . 2 . . . . . . . . 4414 1 272 . 1 1 38 38 PRO HD3 H 1 3.48 . . 2 . . . . . . . . 4414 1 273 . 1 1 39 39 HIS H H 1 7.15 . . 1 . . . . . . . . 4414 1 274 . 1 1 39 39 HIS HA H 1 5.49 . . 1 . . . . . . . . 4414 1 275 . 1 1 39 39 HIS HB2 H 1 2.49 . . 1 . . . . . . . . 4414 1 276 . 1 1 39 39 HIS HB3 H 1 3.62 . . 1 . . . . . . . . 4414 1 277 . 1 1 39 39 HIS HD2 H 1 6.75 . . 1 . . . . . . . . 4414 1 278 . 1 1 39 39 HIS HE1 H 1 6.95 . . 1 . . . . . . . . 4414 1 279 . 1 1 39 39 HIS HE2 H 1 11.49 . . 1 . . . . . . . . 4414 1 280 . 1 1 40 40 ASN H H 1 8.74 . . 1 . . . . . . . . 4414 1 281 . 1 1 40 40 ASN HA H 1 4.81 . . 1 . . . . . . . . 4414 1 282 . 1 1 40 40 ASN HB2 H 1 3.80 . . 2 . . . . . . . . 4414 1 283 . 1 1 40 40 ASN HB3 H 1 2.91 . . 2 . . . . . . . . 4414 1 284 . 1 1 40 40 ASN HD21 H 1 6.62 . . 1 . . . . . . . . 4414 1 285 . 1 1 40 40 ASN HD22 H 1 7.01 . . 1 . . . . . . . . 4414 1 286 . 1 1 41 41 VAL H H 1 7.37 . . 1 . . . . . . . . 4414 1 287 . 1 1 41 41 VAL HA H 1 4.02 . . 1 . . . . . . . . 4414 1 288 . 1 1 41 41 VAL HB H 1 1.95 . . 1 . . . . . . . . 4414 1 289 . 1 1 41 41 VAL HG11 H 1 -0.06 . . 2 . . . . . . . . 4414 1 290 . 1 1 41 41 VAL HG12 H 1 -0.06 . . 2 . . . . . . . . 4414 1 291 . 1 1 41 41 VAL HG13 H 1 -0.06 . . 2 . . . . . . . . 4414 1 292 . 1 1 41 41 VAL HG21 H 1 0.35 . . 2 . . . . . . . . 4414 1 293 . 1 1 41 41 VAL HG22 H 1 0.35 . . 2 . . . . . . . . 4414 1 294 . 1 1 41 41 VAL HG23 H 1 0.35 . . 2 . . . . . . . . 4414 1 295 . 1 1 42 42 ILE H H 1 9.38 . . 1 . . . . . . . . 4414 1 296 . 1 1 42 42 ILE HA H 1 4.04 . . 1 . . . . . . . . 4414 1 297 . 1 1 42 42 ILE HB H 1 0.79 . . 1 . . . . . . . . 4414 1 298 . 1 1 42 42 ILE HG21 H 1 0.60 . . 1 . . . . . . . . 4414 1 299 . 1 1 42 42 ILE HG22 H 1 0.60 . . 1 . . . . . . . . 4414 1 300 . 1 1 42 42 ILE HG23 H 1 0.60 . . 1 . . . . . . . . 4414 1 301 . 1 1 42 42 ILE HG12 H 1 1.07 . . 2 . . . . . . . . 4414 1 302 . 1 1 42 42 ILE HG13 H 1 1.15 . . 2 . . . . . . . . 4414 1 303 . 1 1 42 42 ILE HD11 H 1 0.70 . . 1 . . . . . . . . 4414 1 304 . 1 1 42 42 ILE HD12 H 1 0.70 . . 1 . . . . . . . . 4414 1 305 . 1 1 42 42 ILE HD13 H 1 0.70 . . 1 . . . . . . . . 4414 1 306 . 1 1 43 43 PHE H H 1 8.87 . . 1 . . . . . . . . 4414 1 307 . 1 1 43 43 PHE HA H 1 4.80 . . 1 . . . . . . . . 4414 1 308 . 1 1 43 43 PHE HB2 H 1 3.11 . . 2 . . . . . . . . 4414 1 309 . 1 1 43 43 PHE HB3 H 1 2.69 . . 2 . . . . . . . . 4414 1 310 . 1 1 43 43 PHE HD1 H 1 7.15 . . 1 . . . . . . . . 4414 1 311 . 1 1 43 43 PHE HD2 H 1 7.15 . . 1 . . . . . . . . 4414 1 312 . 1 1 43 43 PHE HE1 H 1 6.87 . . 1 . . . . . . . . 4414 1 313 . 1 1 43 43 PHE HE2 H 1 6.87 . . 1 . . . . . . . . 4414 1 314 . 1 1 43 43 PHE HZ H 1 6.66 . . 1 . . . . . . . . 4414 1 315 . 1 1 44 44 ASP H H 1 9.31 . . 1 . . . . . . . . 4414 1 316 . 1 1 44 44 ASP HA H 1 4.92 . . 1 . . . . . . . . 4414 1 317 . 1 1 44 44 ASP HB2 H 1 2.76 . . 2 . . . . . . . . 4414 1 318 . 1 1 44 44 ASP HB3 H 1 2.80 . . 2 . . . . . . . . 4414 1 319 . 1 1 45 45 LYS H H 1 7.76 . . 1 . . . . . . . . 4414 1 320 . 1 1 45 45 LYS HA H 1 4.73 . . 1 . . . . . . . . 4414 1 321 . 1 1 45 45 LYS HB2 H 1 1.86 . . 1 . . . . . . . . 4414 1 322 . 1 1 45 45 LYS HB3 H 1 1.86 . . 1 . . . . . . . . 4414 1 323 . 1 1 45 45 LYS HG2 H 1 1.46 . . 2 . . . . . . . . 4414 1 324 . 1 1 45 45 LYS HG3 H 1 1.38 . . 2 . . . . . . . . 4414 1 325 . 1 1 45 45 LYS HD2 H 1 1.69 . . 1 . . . . . . . . 4414 1 326 . 1 1 45 45 LYS HD3 H 1 1.69 . . 1 . . . . . . . . 4414 1 327 . 1 1 45 45 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 4414 1 328 . 1 1 45 45 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 4414 1 329 . 1 1 46 46 VAL H H 1 8.22 . . 1 . . . . . . . . 4414 1 330 . 1 1 46 46 VAL HA H 1 4.85 . . 1 . . . . . . . . 4414 1 331 . 1 1 46 46 VAL HB H 1 1.91 . . 1 . . . . . . . . 4414 1 332 . 1 1 46 46 VAL HG11 H 1 0.69 . . 2 . . . . . . . . 4414 1 333 . 1 1 46 46 VAL HG12 H 1 0.69 . . 2 . . . . . . . . 4414 1 334 . 1 1 46 46 VAL HG13 H 1 0.69 . . 2 . . . . . . . . 4414 1 335 . 1 1 46 46 VAL HG21 H 1 1.08 . . 2 . . . . . . . . 4414 1 336 . 1 1 46 46 VAL HG22 H 1 1.08 . . 2 . . . . . . . . 4414 1 337 . 1 1 46 46 VAL HG23 H 1 1.08 . . 2 . . . . . . . . 4414 1 338 . 1 1 47 47 PRO HA H 1 4.37 . . 1 . . . . . . . . 4414 1 339 . 1 1 47 47 PRO HB2 H 1 1.56 . . 1 . . . . . . . . 4414 1 340 . 1 1 47 47 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 4414 1 341 . 1 1 47 47 PRO HG2 H 1 1.41 . . 1 . . . . . . . . 4414 1 342 . 1 1 47 47 PRO HG3 H 1 1.41 . . 1 . . . . . . . . 4414 1 343 . 1 1 47 47 PRO HD2 H 1 2.24 . . 2 . . . . . . . . 4414 1 344 . 1 1 47 47 PRO HD3 H 1 2.18 . . 2 . . . . . . . . 4414 1 345 . 1 1 48 48 ALA H H 1 8.28 . . 1 . . . . . . . . 4414 1 346 . 1 1 48 48 ALA HA H 1 4.18 . . 1 . . . . . . . . 4414 1 347 . 1 1 48 48 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4414 1 348 . 1 1 48 48 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4414 1 349 . 1 1 48 48 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4414 1 350 . 1 1 49 49 GLY H H 1 8.61 . . 1 . . . . . . . . 4414 1 351 . 1 1 49 49 GLY HA2 H 1 3.60 . . 2 . . . . . . . . 4414 1 352 . 1 1 49 49 GLY HA3 H 1 4.50 . . 2 . . . . . . . . 4414 1 353 . 1 1 50 50 GLU H H 1 7.84 . . 1 . . . . . . . . 4414 1 354 . 1 1 50 50 GLU HA H 1 4.52 . . 1 . . . . . . . . 4414 1 355 . 1 1 50 50 GLU HB2 H 1 2.05 . . 2 . . . . . . . . 4414 1 356 . 1 1 50 50 GLU HB3 H 1 1.79 . . 2 . . . . . . . . 4414 1 357 . 1 1 50 50 GLU HG2 H 1 2.65 . . 2 . . . . . . . . 4414 1 358 . 1 1 50 50 GLU HG3 H 1 2.00 . . 2 . . . . . . . . 4414 1 359 . 1 1 51 51 SER H H 1 9.08 . . 1 . . . . . . . . 4414 1 360 . 1 1 51 51 SER HA H 1 4.84 . . 1 . . . . . . . . 4414 1 361 . 1 1 51 51 SER HB2 H 1 3.77 . . 2 . . . . . . . . 4414 1 362 . 1 1 51 51 SER HB3 H 1 3.81 . . 2 . . . . . . . . 4414 1 363 . 1 1 52 52 ALA H H 1 9.23 . . 1 . . . . . . . . 4414 1 364 . 1 1 52 52 ALA HA H 1 4.12 . . 1 . . . . . . . . 4414 1 365 . 1 1 52 52 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4414 1 366 . 1 1 52 52 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4414 1 367 . 1 1 52 52 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4414 1 368 . 1 1 53 53 PRO HA H 1 4.38 . . 1 . . . . . . . . 4414 1 369 . 1 1 53 53 PRO HB2 H 1 2.40 . . 1 . . . . . . . . 4414 1 370 . 1 1 53 53 PRO HB3 H 1 1.85 . . 1 . . . . . . . . 4414 1 371 . 1 1 53 53 PRO HG2 H 1 2.11 . . 2 . . . . . . . . 4414 1 372 . 1 1 53 53 PRO HG3 H 1 2.04 . . 2 . . . . . . . . 4414 1 373 . 1 1 53 53 PRO HD2 H 1 3.80 . . 2 . . . . . . . . 4414 1 374 . 1 1 53 53 PRO HD3 H 1 4.10 . . 2 . . . . . . . . 4414 1 375 . 1 1 54 54 ALA H H 1 7.32 . . 1 . . . . . . . . 4414 1 376 . 1 1 54 54 ALA HA H 1 4.26 . . 1 . . . . . . . . 4414 1 377 . 1 1 54 54 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 4414 1 378 . 1 1 54 54 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 4414 1 379 . 1 1 54 54 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 4414 1 380 . 1 1 55 55 LEU H H 1 7.53 . . 1 . . . . . . . . 4414 1 381 . 1 1 55 55 LEU HA H 1 4.32 . . 1 . . . . . . . . 4414 1 382 . 1 1 55 55 LEU HB2 H 1 0.77 . . 2 . . . . . . . . 4414 1 383 . 1 1 55 55 LEU HB3 H 1 1.29 . . 2 . . . . . . . . 4414 1 384 . 1 1 55 55 LEU HG H 1 1.90 . . 1 . . . . . . . . 4414 1 385 . 1 1 55 55 LEU HD11 H 1 0.64 . . 1 . . . . . . . . 4414 1 386 . 1 1 55 55 LEU HD12 H 1 0.64 . . 1 . . . . . . . . 4414 1 387 . 1 1 55 55 LEU HD13 H 1 0.64 . . 1 . . . . . . . . 4414 1 388 . 1 1 55 55 LEU HD21 H 1 0.69 . . 1 . . . . . . . . 4414 1 389 . 1 1 55 55 LEU HD22 H 1 0.69 . . 1 . . . . . . . . 4414 1 390 . 1 1 55 55 LEU HD23 H 1 0.69 . . 1 . . . . . . . . 4414 1 391 . 1 1 56 56 SER H H 1 7.24 . . 1 . . . . . . . . 4414 1 392 . 1 1 56 56 SER HA H 1 4.57 . . 1 . . . . . . . . 4414 1 393 . 1 1 56 56 SER HB2 H 1 4.14 . . 2 . . . . . . . . 4414 1 394 . 1 1 56 56 SER HB3 H 1 4.26 . . 2 . . . . . . . . 4414 1 395 . 1 1 56 56 SER HG H 1 5.73 . . 1 . . . . . . . . 4414 1 396 . 1 1 57 57 ASN H H 1 9.30 . . 1 . . . . . . . . 4414 1 397 . 1 1 57 57 ASN HA H 1 4.53 . . 1 . . . . . . . . 4414 1 398 . 1 1 57 57 ASN HB2 H 1 1.64 . . 2 . . . . . . . . 4414 1 399 . 1 1 57 57 ASN HB3 H 1 2.79 . . 2 . . . . . . . . 4414 1 400 . 1 1 58 58 THR H H 1 8.35 . . 1 . . . . . . . . 4414 1 401 . 1 1 58 58 THR HA H 1 3.93 . . 1 . . . . . . . . 4414 1 402 . 1 1 58 58 THR HB H 1 4.38 . . 1 . . . . . . . . 4414 1 403 . 1 1 58 58 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4414 1 404 . 1 1 58 58 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4414 1 405 . 1 1 58 58 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4414 1 406 . 1 1 59 59 LYS H H 1 7.71 . . 1 . . . . . . . . 4414 1 407 . 1 1 59 59 LYS HA H 1 4.03 . . 1 . . . . . . . . 4414 1 408 . 1 1 59 59 LYS HB2 H 1 1.89 . . 1 . . . . . . . . 4414 1 409 . 1 1 59 59 LYS HB3 H 1 1.89 . . 1 . . . . . . . . 4414 1 410 . 1 1 59 59 LYS HG2 H 1 1.46 . . 2 . . . . . . . . 4414 1 411 . 1 1 59 59 LYS HG3 H 1 1.55 . . 2 . . . . . . . . 4414 1 412 . 1 1 59 59 LYS HD2 H 1 1.79 . . 1 . . . . . . . . 4414 1 413 . 1 1 59 59 LYS HD3 H 1 1.79 . . 1 . . . . . . . . 4414 1 414 . 1 1 59 59 LYS HE2 H 1 3.10 . . 1 . . . . . . . . 4414 1 415 . 1 1 59 59 LYS HE3 H 1 3.10 . . 1 . . . . . . . . 4414 1 416 . 1 1 60 60 LEU H H 1 7.78 . . 1 . . . . . . . . 4414 1 417 . 1 1 60 60 LEU HA H 1 4.18 . . 1 . . . . . . . . 4414 1 418 . 1 1 60 60 LEU HB2 H 1 1.69 . . 2 . . . . . . . . 4414 1 419 . 1 1 60 60 LEU HB3 H 1 1.08 . . 2 . . . . . . . . 4414 1 420 . 1 1 60 60 LEU HG H 1 1.75 . . 1 . . . . . . . . 4414 1 421 . 1 1 60 60 LEU HD11 H 1 0.60 . . 2 . . . . . . . . 4414 1 422 . 1 1 60 60 LEU HD12 H 1 0.60 . . 2 . . . . . . . . 4414 1 423 . 1 1 60 60 LEU HD13 H 1 0.60 . . 2 . . . . . . . . 4414 1 424 . 1 1 60 60 LEU HD21 H 1 0.86 . . 2 . . . . . . . . 4414 1 425 . 1 1 60 60 LEU HD22 H 1 0.86 . . 2 . . . . . . . . 4414 1 426 . 1 1 60 60 LEU HD23 H 1 0.86 . . 2 . . . . . . . . 4414 1 427 . 1 1 61 61 ALA H H 1 8.80 . . 1 . . . . . . . . 4414 1 428 . 1 1 61 61 ALA HA H 1 4.21 . . 1 . . . . . . . . 4414 1 429 . 1 1 61 61 ALA HB1 H 1 0.75 . . 1 . . . . . . . . 4414 1 430 . 1 1 61 61 ALA HB2 H 1 0.75 . . 1 . . . . . . . . 4414 1 431 . 1 1 61 61 ALA HB3 H 1 0.75 . . 1 . . . . . . . . 4414 1 432 . 1 1 62 62 ILE H H 1 8.13 . . 1 . . . . . . . . 4414 1 433 . 1 1 62 62 ILE HA H 1 4.32 . . 1 . . . . . . . . 4414 1 434 . 1 1 62 62 ILE HB H 1 1.78 . . 1 . . . . . . . . 4414 1 435 . 1 1 62 62 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 4414 1 436 . 1 1 62 62 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 4414 1 437 . 1 1 62 62 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 4414 1 438 . 1 1 62 62 ILE HG12 H 1 1.38 . . 2 . . . . . . . . 4414 1 439 . 1 1 62 62 ILE HG13 H 1 1.12 . . 2 . . . . . . . . 4414 1 440 . 1 1 62 62 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 4414 1 441 . 1 1 62 62 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 4414 1 442 . 1 1 62 62 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 4414 1 443 . 1 1 63 63 ALA H H 1 8.00 . . 1 . . . . . . . . 4414 1 444 . 1 1 63 63 ALA HA H 1 4.73 . . 1 . . . . . . . . 4414 1 445 . 1 1 63 63 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4414 1 446 . 1 1 63 63 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4414 1 447 . 1 1 63 63 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4414 1 448 . 1 1 64 64 PRO HA H 1 4.24 . . 1 . . . . . . . . 4414 1 449 . 1 1 64 64 PRO HB2 H 1 2.41 . . 2 . . . . . . . . 4414 1 450 . 1 1 64 64 PRO HB3 H 1 1.98 . . 2 . . . . . . . . 4414 1 451 . 1 1 64 64 PRO HG2 H 1 2.05 . . 2 . . . . . . . . 4414 1 452 . 1 1 64 64 PRO HG3 H 1 2.17 . . 2 . . . . . . . . 4414 1 453 . 1 1 64 64 PRO HD2 H 1 3.94 . . 2 . . . . . . . . 4414 1 454 . 1 1 64 64 PRO HD3 H 1 3.69 . . 2 . . . . . . . . 4414 1 455 . 1 1 65 65 GLY H H 1 8.39 . . 1 . . . . . . . . 4414 1 456 . 1 1 65 65 GLY HA2 H 1 3.82 . . 2 . . . . . . . . 4414 1 457 . 1 1 65 65 GLY HA3 H 1 4.72 . . 2 . . . . . . . . 4414 1 458 . 1 1 66 66 SER HA H 1 4.07 . . 1 . . . . . . . . 4414 1 459 . 1 1 66 66 SER HB2 H 1 3.89 . . 2 . . . . . . . . 4414 1 460 . 1 1 66 66 SER HB3 H 1 3.83 . . 2 . . . . . . . . 4414 1 461 . 1 1 67 67 PHE H H 1 9.55 . . 1 . . . . . . . . 4414 1 462 . 1 1 67 67 PHE HA H 1 5.40 . . 1 . . . . . . . . 4414 1 463 . 1 1 67 67 PHE HB2 H 1 3.19 . . 2 . . . . . . . . 4414 1 464 . 1 1 67 67 PHE HB3 H 1 3.32 . . 2 . . . . . . . . 4414 1 465 . 1 1 67 67 PHE HD1 H 1 7.40 . . 1 . . . . . . . . 4414 1 466 . 1 1 67 67 PHE HD2 H 1 7.40 . . 1 . . . . . . . . 4414 1 467 . 1 1 67 67 PHE HE1 H 1 7.23 . . 1 . . . . . . . . 4414 1 468 . 1 1 67 67 PHE HE2 H 1 7.23 . . 1 . . . . . . . . 4414 1 469 . 1 1 67 67 PHE HZ H 1 7.82 . . 1 . . . . . . . . 4414 1 470 . 1 1 68 68 TYR H H 1 8.15 . . 1 . . . . . . . . 4414 1 471 . 1 1 68 68 TYR HA H 1 4.86 . . 1 . . . . . . . . 4414 1 472 . 1 1 68 68 TYR HB2 H 1 2.99 . . 2 . . . . . . . . 4414 1 473 . 1 1 68 68 TYR HB3 H 1 2.95 . . 2 . . . . . . . . 4414 1 474 . 1 1 68 68 TYR HD1 H 1 6.80 . . 1 . . . . . . . . 4414 1 475 . 1 1 68 68 TYR HD2 H 1 6.80 . . 1 . . . . . . . . 4414 1 476 . 1 1 68 68 TYR HE1 H 1 6.38 . . 1 . . . . . . . . 4414 1 477 . 1 1 68 68 TYR HE2 H 1 6.38 . . 1 . . . . . . . . 4414 1 478 . 1 1 68 68 TYR HH H 1 9.12 . . 1 . . . . . . . . 4414 1 479 . 1 1 69 69 SER H H 1 8.15 . . 1 . . . . . . . . 4414 1 480 . 1 1 69 69 SER HA H 1 5.59 . . 1 . . . . . . . . 4414 1 481 . 1 1 69 69 SER HB2 H 1 3.47 . . 2 . . . . . . . . 4414 1 482 . 1 1 69 69 SER HB3 H 1 3.50 . . 2 . . . . . . . . 4414 1 483 . 1 1 70 70 VAL H H 1 8.81 . . 1 . . . . . . . . 4414 1 484 . 1 1 70 70 VAL HA H 1 4.58 . . 1 . . . . . . . . 4414 1 485 . 1 1 70 70 VAL HB H 1 1.86 . . 1 . . . . . . . . 4414 1 486 . 1 1 70 70 VAL HG11 H 1 0.82 . . 2 . . . . . . . . 4414 1 487 . 1 1 70 70 VAL HG12 H 1 0.82 . . 2 . . . . . . . . 4414 1 488 . 1 1 70 70 VAL HG13 H 1 0.82 . . 2 . . . . . . . . 4414 1 489 . 1 1 70 70 VAL HG21 H 1 0.96 . . 2 . . . . . . . . 4414 1 490 . 1 1 70 70 VAL HG22 H 1 0.96 . . 2 . . . . . . . . 4414 1 491 . 1 1 70 70 VAL HG23 H 1 0.96 . . 2 . . . . . . . . 4414 1 492 . 1 1 71 71 THR H H 1 8.41 . . 1 . . . . . . . . 4414 1 493 . 1 1 71 71 THR HA H 1 4.77 . . 1 . . . . . . . . 4414 1 494 . 1 1 71 71 THR HB H 1 3.75 . . 1 . . . . . . . . 4414 1 495 . 1 1 71 71 THR HG21 H 1 0.93 . . 1 . . . . . . . . 4414 1 496 . 1 1 71 71 THR HG22 H 1 0.93 . . 1 . . . . . . . . 4414 1 497 . 1 1 71 71 THR HG23 H 1 0.93 . . 1 . . . . . . . . 4414 1 498 . 1 1 72 72 LEU H H 1 7.56 . . 1 . . . . . . . . 4414 1 499 . 1 1 72 72 LEU HA H 1 4.55 . . 1 . . . . . . . . 4414 1 500 . 1 1 72 72 LEU HB2 H 1 1.55 . . 1 . . . . . . . . 4414 1 501 . 1 1 72 72 LEU HB3 H 1 0.79 . . 1 . . . . . . . . 4414 1 502 . 1 1 72 72 LEU HG H 1 1.17 . . 1 . . . . . . . . 4414 1 503 . 1 1 72 72 LEU HD11 H 1 0.30 . . 2 . . . . . . . . 4414 1 504 . 1 1 72 72 LEU HD12 H 1 0.30 . . 2 . . . . . . . . 4414 1 505 . 1 1 72 72 LEU HD13 H 1 0.30 . . 2 . . . . . . . . 4414 1 506 . 1 1 72 72 LEU HD21 H 1 0.03 . . 2 . . . . . . . . 4414 1 507 . 1 1 72 72 LEU HD22 H 1 0.03 . . 2 . . . . . . . . 4414 1 508 . 1 1 72 72 LEU HD23 H 1 0.03 . . 2 . . . . . . . . 4414 1 509 . 1 1 73 73 GLY H H 1 8.90 . . 1 . . . . . . . . 4414 1 510 . 1 1 73 73 GLY HA2 H 1 3.95 . . 2 . . . . . . . . 4414 1 511 . 1 1 73 73 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 4414 1 512 . 1 1 74 74 THR H H 1 7.24 . . 1 . . . . . . . . 4414 1 513 . 1 1 74 74 THR HA H 1 4.72 . . 1 . . . . . . . . 4414 1 514 . 1 1 74 74 THR HB H 1 3.97 . . 1 . . . . . . . . 4414 1 515 . 1 1 74 74 THR HG21 H 1 1.44 . . 1 . . . . . . . . 4414 1 516 . 1 1 74 74 THR HG22 H 1 1.44 . . 1 . . . . . . . . 4414 1 517 . 1 1 74 74 THR HG23 H 1 1.44 . . 1 . . . . . . . . 4414 1 518 . 1 1 74 74 THR HG1 H 1 6.42 . . 1 . . . . . . . . 4414 1 519 . 1 1 75 75 PRO HA H 1 4.24 . . 1 . . . . . . . . 4414 1 520 . 1 1 75 75 PRO HB2 H 1 1.96 . . 1 . . . . . . . . 4414 1 521 . 1 1 75 75 PRO HB3 H 1 2.41 . . 1 . . . . . . . . 4414 1 522 . 1 1 75 75 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 4414 1 523 . 1 1 75 75 PRO HG3 H 1 2.19 . . 2 . . . . . . . . 4414 1 524 . 1 1 75 75 PRO HD2 H 1 3.80 . . 1 . . . . . . . . 4414 1 525 . 1 1 75 75 PRO HD3 H 1 4.11 . . 1 . . . . . . . . 4414 1 526 . 1 1 76 76 GLY H H 1 9.09 . . 1 . . . . . . . . 4414 1 527 . 1 1 76 76 GLY HA2 H 1 3.91 . . 2 . . . . . . . . 4414 1 528 . 1 1 76 76 GLY HA3 H 1 4.61 . . 2 . . . . . . . . 4414 1 529 . 1 1 77 77 THR H H 1 8.36 . . 1 . . . . . . . . 4414 1 530 . 1 1 77 77 THR HA H 1 5.13 . . 1 . . . . . . . . 4414 1 531 . 1 1 77 77 THR HB H 1 3.92 . . 1 . . . . . . . . 4414 1 532 . 1 1 77 77 THR HG21 H 1 1.22 . . 1 . . . . . . . . 4414 1 533 . 1 1 77 77 THR HG22 H 1 1.22 . . 1 . . . . . . . . 4414 1 534 . 1 1 77 77 THR HG23 H 1 1.22 . . 1 . . . . . . . . 4414 1 535 . 1 1 77 77 THR HG1 H 1 6.28 . . 1 . . . . . . . . 4414 1 536 . 1 1 78 78 TYR H H 1 9.73 . . 1 . . . . . . . . 4414 1 537 . 1 1 78 78 TYR HA H 1 5.57 . . 1 . . . . . . . . 4414 1 538 . 1 1 78 78 TYR HB2 H 1 3.53 . . 1 . . . . . . . . 4414 1 539 . 1 1 78 78 TYR HB3 H 1 3.12 . . 1 . . . . . . . . 4414 1 540 . 1 1 78 78 TYR HD1 H 1 7.15 . . 1 . . . . . . . . 4414 1 541 . 1 1 78 78 TYR HD2 H 1 7.15 . . 1 . . . . . . . . 4414 1 542 . 1 1 78 78 TYR HE1 H 1 6.66 . . 1 . . . . . . . . 4414 1 543 . 1 1 78 78 TYR HE2 H 1 6.66 . . 1 . . . . . . . . 4414 1 544 . 1 1 78 78 TYR HH H 1 10.17 . . 1 . . . . . . . . 4414 1 545 . 1 1 79 79 SER H H 1 9.66 . . 1 . . . . . . . . 4414 1 546 . 1 1 79 79 SER HA H 1 5.50 . . 1 . . . . . . . . 4414 1 547 . 1 1 79 79 SER HB2 H 1 4.00 . . 2 . . . . . . . . 4414 1 548 . 1 1 79 79 SER HB3 H 1 4.11 . . 2 . . . . . . . . 4414 1 549 . 1 1 80 80 PHE H H 1 8.22 . . 1 . . . . . . . . 4414 1 550 . 1 1 80 80 PHE HA H 1 5.64 . . 1 . . . . . . . . 4414 1 551 . 1 1 80 80 PHE HB2 H 1 1.58 . . 2 . . . . . . . . 4414 1 552 . 1 1 80 80 PHE HB3 H 1 1.93 . . 2 . . . . . . . . 4414 1 553 . 1 1 80 80 PHE HD1 H 1 6.36 . . 1 . . . . . . . . 4414 1 554 . 1 1 80 80 PHE HD2 H 1 6.36 . . 1 . . . . . . . . 4414 1 555 . 1 1 80 80 PHE HE1 H 1 5.91 . . 1 . . . . . . . . 4414 1 556 . 1 1 80 80 PHE HE2 H 1 5.91 . . 1 . . . . . . . . 4414 1 557 . 1 1 80 80 PHE HZ H 1 6.76 . . 1 . . . . . . . . 4414 1 558 . 1 1 81 81 TYR H H 1 9.34 . . 1 . . . . . . . . 4414 1 559 . 1 1 81 81 TYR HA H 1 5.42 . . 1 . . . . . . . . 4414 1 560 . 1 1 81 81 TYR HB2 H 1 3.16 . . 2 . . . . . . . . 4414 1 561 . 1 1 81 81 TYR HB3 H 1 3.12 . . 2 . . . . . . . . 4414 1 562 . 1 1 81 81 TYR HD1 H 1 6.83 . . 1 . . . . . . . . 4414 1 563 . 1 1 81 81 TYR HD2 H 1 6.83 . . 1 . . . . . . . . 4414 1 564 . 1 1 81 81 TYR HE1 H 1 6.67 . . 1 . . . . . . . . 4414 1 565 . 1 1 81 81 TYR HE2 H 1 6.67 . . 1 . . . . . . . . 4414 1 566 . 1 1 82 82 CYS H H 1 7.82 . . 1 . . . . . . . . 4414 1 567 . 1 1 82 82 CYS HA H 1 5.17 . . 1 . . . . . . . . 4414 1 568 . 1 1 82 82 CYS HB2 H 1 3.09 . . 2 . . . . . . . . 4414 1 569 . 1 1 82 82 CYS HB3 H 1 3.40 . . 2 . . . . . . . . 4414 1 570 . 1 1 83 83 THR H H 1 9.92 . . 1 . . . . . . . . 4414 1 571 . 1 1 83 83 THR HA H 1 4.22 . . 1 . . . . . . . . 4414 1 572 . 1 1 83 83 THR HB H 1 4.42 . . 1 . . . . . . . . 4414 1 573 . 1 1 83 83 THR HG21 H 1 1.36 . . 1 . . . . . . . . 4414 1 574 . 1 1 83 83 THR HG22 H 1 1.36 . . 1 . . . . . . . . 4414 1 575 . 1 1 83 83 THR HG23 H 1 1.36 . . 1 . . . . . . . . 4414 1 576 . 1 1 84 84 PRO HA H 1 4.12 . . 1 . . . . . . . . 4414 1 577 . 1 1 84 84 PRO HB2 H 1 1.01 . . 1 . . . . . . . . 4414 1 578 . 1 1 84 84 PRO HB3 H 1 1.93 . . 1 . . . . . . . . 4414 1 579 . 1 1 84 84 PRO HG2 H 1 2.18 . . 2 . . . . . . . . 4414 1 580 . 1 1 84 84 PRO HG3 H 1 1.58 . . 2 . . . . . . . . 4414 1 581 . 1 1 84 84 PRO HD2 H 1 4.56 . . 2 . . . . . . . . 4414 1 582 . 1 1 84 84 PRO HD3 H 1 3.29 . . 2 . . . . . . . . 4414 1 583 . 1 1 85 85 HIS HA H 1 5.07 . . 1 . . . . . . . . 4414 1 584 . 1 1 85 85 HIS HB2 H 1 3.62 . . 2 . . . . . . . . 4414 1 585 . 1 1 85 85 HIS HB3 H 1 3.59 . . 2 . . . . . . . . 4414 1 586 . 1 1 85 85 HIS HD2 H 1 7.04 . . 1 . . . . . . . . 4414 1 587 . 1 1 85 85 HIS HE1 H 1 7.59 . . 1 . . . . . . . . 4414 1 588 . 1 1 85 85 HIS HE2 H 1 11.24 . . 1 . . . . . . . . 4414 1 589 . 1 1 86 86 ARG H H 1 8.13 . . 1 . . . . . . . . 4414 1 590 . 1 1 86 86 ARG HA H 1 3.94 . . 1 . . . . . . . . 4414 1 591 . 1 1 86 86 ARG HB2 H 1 1.77 . . 1 . . . . . . . . 4414 1 592 . 1 1 86 86 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4414 1 593 . 1 1 86 86 ARG HG2 H 1 1.21 . . 2 . . . . . . . . 4414 1 594 . 1 1 86 86 ARG HG3 H 1 1.48 . . 2 . . . . . . . . 4414 1 595 . 1 1 86 86 ARG HD2 H 1 2.73 . . 2 . . . . . . . . 4414 1 596 . 1 1 86 86 ARG HD3 H 1 2.33 . . 2 . . . . . . . . 4414 1 597 . 1 1 87 87 GLY H H 1 9.19 . . 1 . . . . . . . . 4414 1 598 . 1 1 87 87 GLY HA2 H 1 3.83 . . 2 . . . . . . . . 4414 1 599 . 1 1 87 87 GLY HA3 H 1 3.97 . . 2 . . . . . . . . 4414 1 600 . 1 1 88 88 ALA H H 1 7.83 . . 1 . . . . . . . . 4414 1 601 . 1 1 88 88 ALA HA H 1 4.69 . . 1 . . . . . . . . 4414 1 602 . 1 1 88 88 ALA HB1 H 1 1.66 . . 1 . . . . . . . . 4414 1 603 . 1 1 88 88 ALA HB2 H 1 1.66 . . 1 . . . . . . . . 4414 1 604 . 1 1 88 88 ALA HB3 H 1 1.66 . . 1 . . . . . . . . 4414 1 605 . 1 1 89 89 GLY H H 1 7.98 . . 1 . . . . . . . . 4414 1 606 . 1 1 89 89 GLY HA2 H 1 3.84 . . 2 . . . . . . . . 4414 1 607 . 1 1 89 89 GLY HA3 H 1 4.48 . . 2 . . . . . . . . 4414 1 608 . 1 1 90 90 MET H H 1 8.00 . . 1 . . . . . . . . 4414 1 609 . 1 1 90 90 MET HA H 1 4.85 . . 1 . . . . . . . . 4414 1 610 . 1 1 90 90 MET HB2 H 1 2.33 . . 1 . . . . . . . . 4414 1 611 . 1 1 90 90 MET HB3 H 1 1.89 . . 1 . . . . . . . . 4414 1 612 . 1 1 90 90 MET HG2 H 1 2.08 . . 2 . . . . . . . . 4414 1 613 . 1 1 90 90 MET HG3 H 1 2.44 . . 2 . . . . . . . . 4414 1 614 . 1 1 90 90 MET HE1 H 1 0.48 . . 1 . . . . . . . . 4414 1 615 . 1 1 90 90 MET HE2 H 1 0.48 . . 1 . . . . . . . . 4414 1 616 . 1 1 90 90 MET HE3 H 1 0.48 . . 1 . . . . . . . . 4414 1 617 . 1 1 91 91 VAL H H 1 8.00 . . 1 . . . . . . . . 4414 1 618 . 1 1 91 91 VAL HA H 1 5.25 . . 1 . . . . . . . . 4414 1 619 . 1 1 91 91 VAL HB H 1 2.36 . . 1 . . . . . . . . 4414 1 620 . 1 1 91 91 VAL HG11 H 1 0.84 . . 2 . . . . . . . . 4414 1 621 . 1 1 91 91 VAL HG12 H 1 0.84 . . 2 . . . . . . . . 4414 1 622 . 1 1 91 91 VAL HG13 H 1 0.84 . . 2 . . . . . . . . 4414 1 623 . 1 1 91 91 VAL HG21 H 1 1.03 . . 2 . . . . . . . . 4414 1 624 . 1 1 91 91 VAL HG22 H 1 1.03 . . 2 . . . . . . . . 4414 1 625 . 1 1 91 91 VAL HG23 H 1 1.03 . . 2 . . . . . . . . 4414 1 626 . 1 1 92 92 GLY H H 1 8.18 . . 1 . . . . . . . . 4414 1 627 . 1 1 92 92 GLY HA2 H 1 2.87 . . 2 . . . . . . . . 4414 1 628 . 1 1 92 92 GLY HA3 H 1 4.70 . . 2 . . . . . . . . 4414 1 629 . 1 1 93 93 THR H H 1 8.15 . . 1 . . . . . . . . 4414 1 630 . 1 1 93 93 THR HA H 1 5.30 . . 1 . . . . . . . . 4414 1 631 . 1 1 93 93 THR HB H 1 3.99 . . 1 . . . . . . . . 4414 1 632 . 1 1 93 93 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4414 1 633 . 1 1 93 93 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4414 1 634 . 1 1 93 93 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4414 1 635 . 1 1 94 94 ILE H H 1 9.56 . . 1 . . . . . . . . 4414 1 636 . 1 1 94 94 ILE HA H 1 5.01 . . 1 . . . . . . . . 4414 1 637 . 1 1 94 94 ILE HB H 1 1.64 . . 1 . . . . . . . . 4414 1 638 . 1 1 94 94 ILE HG21 H 1 0.70 . . 1 . . . . . . . . 4414 1 639 . 1 1 94 94 ILE HG22 H 1 0.70 . . 1 . . . . . . . . 4414 1 640 . 1 1 94 94 ILE HG23 H 1 0.70 . . 1 . . . . . . . . 4414 1 641 . 1 1 94 94 ILE HG12 H 1 1.00 . . 2 . . . . . . . . 4414 1 642 . 1 1 94 94 ILE HG13 H 1 1.86 . . 2 . . . . . . . . 4414 1 643 . 1 1 94 94 ILE HD11 H 1 0.72 . . 1 . . . . . . . . 4414 1 644 . 1 1 94 94 ILE HD12 H 1 0.72 . . 1 . . . . . . . . 4414 1 645 . 1 1 94 94 ILE HD13 H 1 0.72 . . 1 . . . . . . . . 4414 1 646 . 1 1 95 95 THR H H 1 9.22 . . 1 . . . . . . . . 4414 1 647 . 1 1 95 95 THR HA H 1 5.01 . . 1 . . . . . . . . 4414 1 648 . 1 1 95 95 THR HB H 1 4.16 . . 1 . . . . . . . . 4414 1 649 . 1 1 95 95 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4414 1 650 . 1 1 95 95 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4414 1 651 . 1 1 95 95 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4414 1 652 . 1 1 96 96 VAL H H 1 9.39 . . 1 . . . . . . . . 4414 1 653 . 1 1 96 96 VAL HA H 1 4.45 . . 1 . . . . . . . . 4414 1 654 . 1 1 96 96 VAL HB H 1 2.44 . . 1 . . . . . . . . 4414 1 655 . 1 1 96 96 VAL HG11 H 1 0.69 . . 2 . . . . . . . . 4414 1 656 . 1 1 96 96 VAL HG12 H 1 0.69 . . 2 . . . . . . . . 4414 1 657 . 1 1 96 96 VAL HG13 H 1 0.69 . . 2 . . . . . . . . 4414 1 658 . 1 1 96 96 VAL HG21 H 1 0.61 . . 2 . . . . . . . . 4414 1 659 . 1 1 96 96 VAL HG22 H 1 0.61 . . 2 . . . . . . . . 4414 1 660 . 1 1 96 96 VAL HG23 H 1 0.61 . . 2 . . . . . . . . 4414 1 661 . 1 1 97 97 GLU H H 1 8.76 . . 1 . . . . . . . . 4414 1 662 . 1 1 97 97 GLU HA H 1 4.43 . . 1 . . . . . . . . 4414 1 663 . 1 1 97 97 GLU HB2 H 1 2.06 . . 2 . . . . . . . . 4414 1 664 . 1 1 97 97 GLU HB3 H 1 1.96 . . 2 . . . . . . . . 4414 1 665 . 1 1 97 97 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 4414 1 666 . 1 1 97 97 GLU HG3 H 1 2.19 . . 2 . . . . . . . . 4414 1 stop_ save_