data_4922 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4922 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments for unfolded apoplastocyanin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-12-13 _Entry.Accession_date 2000-12-13 _Entry.Last_release_date 2001-08-08 _Entry.Original_release_date 2001-08-08 _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 Yawen Bai . . . 4922 2 John Chung . . . 4922 3 Jane Dyson . . . 4922 4 Peter Wright . E. . 4922 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4922 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 304 4922 '13C chemical shifts' 270 4922 '15N chemical shifts' 92 4922 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 . . 2001-08-08 2000-12-13 original author . 4922 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4922 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21216433 _Citation.DOI . _Citation.PubMed_ID 11316886 _Citation.Full_citation . _Citation.Title ; Structural and Dynamic Characterization of an Unfolded State of Poplar Apo-plastocyanin Formed under Non-denaturing Conditions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 10 _Citation.Journal_issue 5 _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 1056 _Citation.Page_last 1066 _Citation.Year 2001 _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 Yawen Bai . . . 4922 1 2 John Chung . . . 4922 1 3 'H. Jane' Dyson . . . 4922 1 4 Peter Wright . E. . 4922 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID plastocyanin 4922 1 'unfolded protein' 4922 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Pc _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Pc _Assembly.Entry_ID 4922 _Assembly.ID 1 _Assembly.Name 'unfolded apoplastocyanin' _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 free' _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 4922 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 'unfolded apo-Pc' 1 $Pc . . . denatured . . . . . 4922 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'unfolded apoplastocyanin' system 4922 1 Pc abbreviation 4922 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pc _Entity.Sf_category entity _Entity.Sf_framecode Pc _Entity.Entry_ID 4922 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'unfolded apo-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 ; IDVLLGADDGSLAFVPSEFS ISPGEKIVFKNNAGFPHNIV FDEDSIPSGVDASKISMSEE DLLNAKGETFEVALSNKGEY SFYCSPHQGAGMVGKVTVN ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2015-01-29 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 19247 . plastocyanin . . . . . 100.00 101 100.00 100.00 2.55e-63 . . . . 4922 1 2 no BMRB 4019 . Pc_peptide . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 3 no PDB 1JXG . "The 1.6 A Resolution Crystal Structure Of A Mutant Poplar Plastocyanin Bearing A 21-25 Engeneered Disulfide Bridge" . . . . . 100.00 100 97.98 97.98 1.90e-61 . . . . 4922 1 4 no PDB 1PLC . "Accuracy And Precision In Protein Crystal Structure Analysis: Restrained Least-Squares Refinement Of The Crystal Structure Of P" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 5 no PDB 1PNC . "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyan" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 6 no PDB 1PND . "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyan" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 7 no PDB 1TKW . "The Transient Complex Of Poplar Plastocyanin With Turnip Cytochrome F Determined With Paramagnetic Nmr" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 8 no PDB 2PCY . "The Crystal Structure Of Poplar Apoplastocyanin At 1.8- Angstroms Resolution. The Geometry Of The Copper-Binding Site Is Create" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 9 no PDB 3PCY . "The Crystal Structure Of Mercury-Substituted Poplar Plastocyanin At 1.9-Angstroms Resolution" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 10 no PDB 4DP7 . "The 1.08 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 4.0" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 11 no PDB 4DP8 . "The 1.07 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 4.0" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 12 no PDB 4DP9 . "The 1.00 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 6.0" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 13 no PDB 4DPA . "The 1.05 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 6.0" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 14 no PDB 4DPB . "The 1.00 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 8.0" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 15 no PDB 4DPC . "The 1.06 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 8.0" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 16 no PDB 4PCY . "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 17 no PDB 5PCY . "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 18 no PDB 6PCY . "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" . . . . . 100.00 99 100.00 100.00 2.65e-63 . . . . 4922 1 19 no EMBL CAA90564 . "plastocyanin a [Populus nigra]" . . . . . 100.00 168 100.00 100.00 6.24e-65 . . . . 4922 1 20 no GB ABK96770 . "unknown [Populus trichocarpa x Populus deltoides]" . . . . . 100.00 168 98.99 98.99 6.20e-64 . . . . 4922 1 21 no GB EEE94750 . "Plastocyanin family protein [Populus trichocarpa]" . . . . . 100.00 168 100.00 100.00 6.24e-65 . . . . 4922 1 22 no REF XP_002307754 . "Plastocyanin family protein [Populus trichocarpa]" . . . . . 100.00 168 100.00 100.00 6.24e-65 . . . . 4922 1 23 no REF XP_011003094 . "PREDICTED: plastocyanin A, chloroplastic [Populus euphratica]" . . . . . 100.00 168 98.99 98.99 6.84e-64 . . . . 4922 1 24 no SP P00299 . "RecName: Full=Plastocyanin A, chloroplastic; Flags: Precursor [Populus nigra]" . . . . . 100.00 168 100.00 100.00 6.24e-65 . . . . 4922 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'unfolded apo-plastocyanin' common 4922 1 Pc abbreviation 4922 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 . ILE . 4922 1 2 . ASP . 4922 1 3 . VAL . 4922 1 4 . LEU . 4922 1 5 . LEU . 4922 1 6 . GLY . 4922 1 7 . ALA . 4922 1 8 . ASP . 4922 1 9 . ASP . 4922 1 10 . GLY . 4922 1 11 . SER . 4922 1 12 . LEU . 4922 1 13 . ALA . 4922 1 14 . PHE . 4922 1 15 . VAL . 4922 1 16 . PRO . 4922 1 17 . SER . 4922 1 18 . GLU . 4922 1 19 . PHE . 4922 1 20 . SER . 4922 1 21 . ILE . 4922 1 22 . SER . 4922 1 23 . PRO . 4922 1 24 . GLY . 4922 1 25 . GLU . 4922 1 26 . LYS . 4922 1 27 . ILE . 4922 1 28 . VAL . 4922 1 29 . PHE . 4922 1 30 . LYS . 4922 1 31 . ASN . 4922 1 32 . ASN . 4922 1 33 . ALA . 4922 1 34 . GLY . 4922 1 35 . PHE . 4922 1 36 . PRO . 4922 1 37 . HIS . 4922 1 38 . ASN . 4922 1 39 . ILE . 4922 1 40 . VAL . 4922 1 41 . PHE . 4922 1 42 . ASP . 4922 1 43 . GLU . 4922 1 44 . ASP . 4922 1 45 . SER . 4922 1 46 . ILE . 4922 1 47 . PRO . 4922 1 48 . SER . 4922 1 49 . GLY . 4922 1 50 . VAL . 4922 1 51 . ASP . 4922 1 52 . ALA . 4922 1 53 . SER . 4922 1 54 . LYS . 4922 1 55 . ILE . 4922 1 56 . SER . 4922 1 57 . MET . 4922 1 58 . SER . 4922 1 59 . GLU . 4922 1 60 . GLU . 4922 1 61 . ASP . 4922 1 62 . LEU . 4922 1 63 . LEU . 4922 1 64 . ASN . 4922 1 65 . ALA . 4922 1 66 . LYS . 4922 1 67 . GLY . 4922 1 68 . GLU . 4922 1 69 . THR . 4922 1 70 . PHE . 4922 1 71 . GLU . 4922 1 72 . VAL . 4922 1 73 . ALA . 4922 1 74 . LEU . 4922 1 75 . SER . 4922 1 76 . ASN . 4922 1 77 . LYS . 4922 1 78 . GLY . 4922 1 79 . GLU . 4922 1 80 . TYR . 4922 1 81 . SER . 4922 1 82 . PHE . 4922 1 83 . TYR . 4922 1 84 . CYS . 4922 1 85 . SER . 4922 1 86 . PRO . 4922 1 87 . HIS . 4922 1 88 . GLN . 4922 1 89 . GLY . 4922 1 90 . ALA . 4922 1 91 . GLY . 4922 1 92 . MET . 4922 1 93 . VAL . 4922 1 94 . GLY . 4922 1 95 . LYS . 4922 1 96 . VAL . 4922 1 97 . THR . 4922 1 98 . VAL . 4922 1 99 . ASN . 4922 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 . ILE 1 1 4922 1 . ASP 2 2 4922 1 . VAL 3 3 4922 1 . LEU 4 4 4922 1 . LEU 5 5 4922 1 . GLY 6 6 4922 1 . ALA 7 7 4922 1 . ASP 8 8 4922 1 . ASP 9 9 4922 1 . GLY 10 10 4922 1 . SER 11 11 4922 1 . LEU 12 12 4922 1 . ALA 13 13 4922 1 . PHE 14 14 4922 1 . VAL 15 15 4922 1 . PRO 16 16 4922 1 . SER 17 17 4922 1 . GLU 18 18 4922 1 . PHE 19 19 4922 1 . SER 20 20 4922 1 . ILE 21 21 4922 1 . SER 22 22 4922 1 . PRO 23 23 4922 1 . GLY 24 24 4922 1 . GLU 25 25 4922 1 . LYS 26 26 4922 1 . ILE 27 27 4922 1 . VAL 28 28 4922 1 . PHE 29 29 4922 1 . LYS 30 30 4922 1 . ASN 31 31 4922 1 . ASN 32 32 4922 1 . ALA 33 33 4922 1 . GLY 34 34 4922 1 . PHE 35 35 4922 1 . PRO 36 36 4922 1 . HIS 37 37 4922 1 . ASN 38 38 4922 1 . ILE 39 39 4922 1 . VAL 40 40 4922 1 . PHE 41 41 4922 1 . ASP 42 42 4922 1 . GLU 43 43 4922 1 . ASP 44 44 4922 1 . SER 45 45 4922 1 . ILE 46 46 4922 1 . PRO 47 47 4922 1 . SER 48 48 4922 1 . GLY 49 49 4922 1 . VAL 50 50 4922 1 . ASP 51 51 4922 1 . ALA 52 52 4922 1 . SER 53 53 4922 1 . LYS 54 54 4922 1 . ILE 55 55 4922 1 . SER 56 56 4922 1 . MET 57 57 4922 1 . SER 58 58 4922 1 . GLU 59 59 4922 1 . GLU 60 60 4922 1 . ASP 61 61 4922 1 . LEU 62 62 4922 1 . LEU 63 63 4922 1 . ASN 64 64 4922 1 . ALA 65 65 4922 1 . LYS 66 66 4922 1 . GLY 67 67 4922 1 . GLU 68 68 4922 1 . THR 69 69 4922 1 . PHE 70 70 4922 1 . GLU 71 71 4922 1 . VAL 72 72 4922 1 . ALA 73 73 4922 1 . LEU 74 74 4922 1 . SER 75 75 4922 1 . ASN 76 76 4922 1 . LYS 77 77 4922 1 . GLY 78 78 4922 1 . GLU 79 79 4922 1 . TYR 80 80 4922 1 . SER 81 81 4922 1 . PHE 82 82 4922 1 . TYR 83 83 4922 1 . CYS 84 84 4922 1 . SER 85 85 4922 1 . PRO 86 86 4922 1 . HIS 87 87 4922 1 . GLN 88 88 4922 1 . GLY 89 89 4922 1 . ALA 90 90 4922 1 . GLY 91 91 4922 1 . MET 92 92 4922 1 . VAL 93 93 4922 1 . GLY 94 94 4922 1 . LYS 95 95 4922 1 . VAL 96 96 4922 1 . THR 97 97 4922 1 . VAL 98 98 4922 1 . ASN 99 99 4922 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4922 _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 . 3691 . . 'Populus nigra' poplar . . Eukaryota Viridiplantae Populus nigra . . . . . . . . . . . . . . . . . . . . . 4922 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 4922 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4922 _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 'unfolded apo-plastocyanin' [U-15N] . . 1 $Pc . . 2.0 . . mM . . . . 4922 1 2 KH2PO4 . . . . . . . 5 . . mM . . . . 4922 1 3 EDTA . . . . . . . 50 . . uM . . . . 4922 1 4 beta-mercaptoethanol . . . . . . . 5 . . mM . . . . 4922 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4922 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'unfolded apo-plastocyanin' '[U-15N; U-13C]' . . 1 $Pc . . 1.5 . . mM . . . . 4922 2 2 KH2PO4 . . . . . . . 5 . . mM . . . . 4922 2 3 EDTA . . . . . . . 50 . . uM . . . . 4922 2 4 beta-mercaptoethanol . . . . . . . 5 . . mM . . . . 4922 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4922 _Sample.ID 3 _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 'unfolded apo-plastocyanin' '[U-15N; U-13C]' . . 1 $Pc . . 0.5 . . mM . . . . 4922 3 2 KH2PO4 . . . . . . . 5 . . mM . . . . 4922 3 3 EDTA . . . . . . . 50 . . uM . . . . 4922 3 4 beta-mercaptoethanol . . . . . . . 5 . . mM . . . . 4922 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 4922 _Sample.ID 4 _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 'unfolded apo-plastocyanin' . . . 1 $Pc . . 0.1 . . mM . . . . 4922 4 2 KH2PO4 . . . . . . . 5 . . mM . . . . 4922 4 3 EDTA . . . . . . . 50 . . uM . . . . 4922 4 4 beta-mercaptoethanol . . . . . . . 5 . . mM . . . . 4922 4 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4922 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; unfolded apo-Pc can only be generated under non-denaturing conditions in the absence of salt. Therefore it is necessary for the ionic strength to be exceedingly low. The solution conditions are 5 mM KH2PO4, 50 microM EDTA and 5 mM beta-mercaptoethanol ; 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 6.0 0.2 n/a 4922 1 temperature 308 1 K 4922 1 'ionic strength' 5 . mM 4922 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4922 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Fourier transformation' 4922 1 analysis 4922 1 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 4922 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4922 _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 AMX . 500 . . . 4922 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 4922 _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 '15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 2 C(CO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 3 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 4 TOCSY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 5 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 6 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 7 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 1 8 '(HA)CO(CA)NH(particularly useful for unfolded proteins)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 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 4922 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4922 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name C(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4922 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4922 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name TOCSY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4922 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4922 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4922 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4922 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '(HA)CO(CA)NH(particularly useful for unfolded proteins)' _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 4922 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4922 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4922 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4922 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4922 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4922 1 . . 2 $sample_2 . 4922 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 ILE C C 13 172.05 0.05 . 1 . . . . . . . . 4922 1 2 . 1 1 2 2 ASP H H 1 7.94 0.05 . 1 . . . . . . . . 4922 1 3 . 1 1 2 2 ASP C C 13 173.65 0.05 . 1 . . . . . . . . 4922 1 4 . 1 1 2 2 ASP CA C 13 52.18 0.05 . 1 . . . . . . . . 4922 1 5 . 1 1 2 2 ASP CB C 13 39.49 0.05 . 1 . . . . . . . . 4922 1 6 . 1 1 2 2 ASP N N 15 121.10 0.05 . 1 . . . . . . . . 4922 1 7 . 1 1 3 3 VAL H H 1 8.16 0.05 . 1 . . . . . . . . 4922 1 8 . 1 1 3 3 VAL HA H 1 4.08 0.05 . 1 . . . . . . . . 4922 1 9 . 1 1 3 3 VAL C C 13 173.62 0.05 . 1 . . . . . . . . 4922 1 10 . 1 1 3 3 VAL CA C 13 60.20 0.05 . 1 . . . . . . . . 4922 1 11 . 1 1 3 3 VAL CB C 13 30.58 0.05 . 1 . . . . . . . . 4922 1 12 . 1 1 3 3 VAL N N 15 120.46 0.05 . 1 . . . . . . . . 4922 1 13 . 1 1 4 4 LEU H H 1 8.25 0.05 . 1 . . . . . . . . 4922 1 14 . 1 1 4 4 LEU HA H 1 4.38 0.05 . 1 . . . . . . . . 4922 1 15 . 1 1 4 4 LEU HB2 H 1 1.57 0.05 . 2 . . . . . . . . 4922 1 16 . 1 1 4 4 LEU C C 13 174.97 0.05 . 1 . . . . . . . . 4922 1 17 . 1 1 4 4 LEU CA C 13 52.90 0.05 . 1 . . . . . . . . 4922 1 18 . 1 1 4 4 LEU CB C 13 39.75 0.05 . 1 . . . . . . . . 4922 1 19 . 1 1 4 4 LEU N N 15 125.18 0.05 . 1 . . . . . . . . 4922 1 20 . 1 1 5 5 LEU H H 1 8.12 0.05 . 1 . . . . . . . . 4922 1 21 . 1 1 5 5 LEU HA H 1 4.28 0.05 . 1 . . . . . . . . 4922 1 22 . 1 1 5 5 LEU HB2 H 1 1.82 0.05 . 1 . . . . . . . . 4922 1 23 . 1 1 5 5 LEU HB3 H 1 1.54 0.05 . 1 . . . . . . . . 4922 1 24 . 1 1 5 5 LEU C C 13 175.69 0.05 . 1 . . . . . . . . 4922 1 25 . 1 1 5 5 LEU CA C 13 53.07 0.05 . 1 . . . . . . . . 4922 1 26 . 1 1 5 5 LEU CB C 13 40.26 0.05 . 1 . . . . . . . . 4922 1 27 . 1 1 5 5 LEU N N 15 122.96 0.05 . 1 . . . . . . . . 4922 1 28 . 1 1 6 6 GLY H H 1 8.32 0.05 . 1 . . . . . . . . 4922 1 29 . 1 1 6 6 GLY HA2 H 1 3.90 0.05 . 2 . . . . . . . . 4922 1 30 . 1 1 6 6 GLY C C 13 171.79 0.05 . 1 . . . . . . . . 4922 1 31 . 1 1 6 6 GLY CA C 13 43.18 0.05 . 1 . . . . . . . . 4922 1 32 . 1 1 6 6 GLY N N 15 109.16 0.05 . 1 . . . . . . . . 4922 1 33 . 1 1 7 7 ALA H H 1 8.05 0.05 . 1 . . . . . . . . 4922 1 34 . 1 1 7 7 ALA HA H 1 4.32 0.05 . 1 . . . . . . . . 4922 1 35 . 1 1 7 7 ALA HB1 H 1 1.34 0.05 . 1 . . . . . . . . 4922 1 36 . 1 1 7 7 ALA HB2 H 1 1.34 0.05 . 1 . . . . . . . . 4922 1 37 . 1 1 7 7 ALA HB3 H 1 1.34 0.05 . 1 . . . . . . . . 4922 1 38 . 1 1 7 7 ALA C C 13 175.46 0.05 . 1 . . . . . . . . 4922 1 39 . 1 1 7 7 ALA CA C 13 50.30 0.05 . 1 . . . . . . . . 4922 1 40 . 1 1 7 7 ALA CB C 13 17.34 0.05 . 1 . . . . . . . . 4922 1 41 . 1 1 7 7 ALA N N 15 123.01 0.05 . 1 . . . . . . . . 4922 1 42 . 1 1 8 8 ASP H H 1 8.29 0.05 . 1 . . . . . . . . 4922 1 43 . 1 1 8 8 ASP HA H 1 4.56 0.05 . 1 . . . . . . . . 4922 1 44 . 1 1 8 8 ASP HB2 H 1 2.66 0.05 . 2 . . . . . . . . 4922 1 45 . 1 1 8 8 ASP C C 13 174.10 0.05 . 1 . . . . . . . . 4922 1 46 . 1 1 8 8 ASP CA C 13 52.18 0.05 . 1 . . . . . . . . 4922 1 47 . 1 1 8 8 ASP CB C 13 38.98 0.05 . 1 . . . . . . . . 4922 1 48 . 1 1 8 8 ASP N N 15 118.79 0.05 . 1 . . . . . . . . 4922 1 49 . 1 1 9 9 ASP H H 1 8.12 0.05 . 1 . . . . . . . . 4922 1 50 . 1 1 9 9 ASP HA H 1 4.54 0.05 . 1 . . . . . . . . 4922 1 51 . 1 1 9 9 ASP HB2 H 1 2.93 0.05 . 1 . . . . . . . . 4922 1 52 . 1 1 9 9 ASP HB3 H 1 2.85 0.05 . 1 . . . . . . . . 4922 1 53 . 1 1 9 9 ASP C C 13 175.20 0.05 . 1 . . . . . . . . 4922 1 54 . 1 1 9 9 ASP CA C 13 52.20 0.05 . 1 . . . . . . . . 4922 1 55 . 1 1 9 9 ASP CB C 13 38.73 0.05 . 1 . . . . . . . . 4922 1 56 . 1 1 9 9 ASP N N 15 120.03 0.05 . 1 . . . . . . . . 4922 1 57 . 1 1 10 10 GLY H H 1 8.44 0.05 . 1 . . . . . . . . 4922 1 58 . 1 1 10 10 GLY HA2 H 1 3.95 0.05 . 2 . . . . . . . . 4922 1 59 . 1 1 10 10 GLY C C 13 172.89 0.05 . 1 . . . . . . . . 4922 1 60 . 1 1 10 10 GLY CA C 13 43.72 0.05 . 1 . . . . . . . . 4922 1 61 . 1 1 10 10 GLY N N 15 108.94 0.05 . 1 . . . . . . . . 4922 1 62 . 1 1 11 11 SER H H 1 8.15 0.05 . 1 . . . . . . . . 4922 1 63 . 1 1 11 11 SER HA H 1 4.33 0.05 . 1 . . . . . . . . 4922 1 64 . 1 1 11 11 SER HB2 H 1 3.84 0.05 . 2 . . . . . . . . 4922 1 65 . 1 1 11 11 SER C C 13 172.78 0.05 . 1 . . . . . . . . 4922 1 66 . 1 1 11 11 SER CA C 13 57.00 0.05 . 1 . . . . . . . . 4922 1 67 . 1 1 11 11 SER CB C 13 61.64 0.05 . 1 . . . . . . . . 4922 1 68 . 1 1 11 11 SER N N 15 115.31 0.05 . 1 . . . . . . . . 4922 1 69 . 1 1 12 12 LEU H H 1 8.08 0.05 . 1 . . . . . . . . 4922 1 70 . 1 1 12 12 LEU HA H 1 4.32 0.05 . 1 . . . . . . . . 4922 1 71 . 1 1 12 12 LEU HB2 H 1 1.57 0.05 . 2 . . . . . . . . 4922 1 72 . 1 1 12 12 LEU C C 13 174.88 0.05 . 1 . . . . . . . . 4922 1 73 . 1 1 12 12 LEU CA C 13 53.04 0.05 . 1 . . . . . . . . 4922 1 74 . 1 1 12 12 LEU CB C 13 40.00 0.05 . 1 . . . . . . . . 4922 1 75 . 1 1 12 12 LEU N N 15 122.72 0.05 . 1 . . . . . . . . 4922 1 76 . 1 1 13 13 ALA H H 1 7.97 0.05 . 1 . . . . . . . . 4922 1 77 . 1 1 13 13 ALA HA H 1 4.25 0.05 . 1 . . . . . . . . 4922 1 78 . 1 1 13 13 ALA HB1 H 1 1.28 0.05 . 1 . . . . . . . . 4922 1 79 . 1 1 13 13 ALA HB2 H 1 1.28 0.05 . 1 . . . . . . . . 4922 1 80 . 1 1 13 13 ALA HB3 H 1 1.28 0.05 . 1 . . . . . . . . 4922 1 81 . 1 1 13 13 ALA C C 13 174.95 0.05 . 1 . . . . . . . . 4922 1 82 . 1 1 13 13 ALA CA C 13 50.29 0.05 . 1 . . . . . . . . 4922 1 83 . 1 1 13 13 ALA CB C 13 17.09 0.05 . 1 . . . . . . . . 4922 1 84 . 1 1 13 13 ALA N N 15 123.41 0.05 . 1 . . . . . . . . 4922 1 85 . 1 1 14 14 PHE H H 1 7.94 0.05 . 1 . . . . . . . . 4922 1 86 . 1 1 14 14 PHE HA H 1 4.59 0.05 . 1 . . . . . . . . 4922 1 87 . 1 1 14 14 PHE HB2 H 1 2.98 0.05 . 2 . . . . . . . . 4922 1 88 . 1 1 14 14 PHE C C 13 172.89 0.05 . 1 . . . . . . . . 4922 1 89 . 1 1 14 14 PHE CA C 13 55.27 0.05 . 1 . . . . . . . . 4922 1 90 . 1 1 14 14 PHE CB C 13 37.71 0.05 . 1 . . . . . . . . 4922 1 91 . 1 1 14 14 PHE N N 15 118.63 0.05 . 1 . . . . . . . . 4922 1 92 . 1 1 15 15 VAL H H 1 7.89 0.05 . 1 . . . . . . . . 4922 1 93 . 1 1 15 15 VAL HA H 1 4.28 0.05 . 1 . . . . . . . . 4922 1 94 . 1 1 15 15 VAL HB H 1 1.95 0.05 . 1 . . . . . . . . 4922 1 95 . 1 1 15 15 VAL CA C 13 57.30 0.05 . 1 . . . . . . . . 4922 1 96 . 1 1 15 15 VAL CB C 13 30.63 0.05 . 1 . . . . . . . . 4922 1 97 . 1 1 15 15 VAL N N 15 124.26 0.05 . 1 . . . . . . . . 4922 1 98 . 1 1 16 16 PRO HA H 1 4.33 0.05 . 1 . . . . . . . . 4922 1 99 . 1 1 16 16 PRO HB2 H 1 1.92 0.05 . 1 . . . . . . . . 4922 1 100 . 1 1 16 16 PRO HB3 H 1 2.31 0.05 . 1 . . . . . . . . 4922 1 101 . 1 1 16 16 PRO C C 13 174.87 0.05 . 1 . . . . . . . . 4922 1 102 . 1 1 16 16 PRO CA C 13 61.16 0.05 . 1 . . . . . . . . 4922 1 103 . 1 1 16 16 PRO CB C 13 29.82 0.05 . 1 . . . . . . . . 4922 1 104 . 1 1 17 17 SER H H 1 8.26 0.05 . 1 . . . . . . . . 4922 1 105 . 1 1 17 17 SER HA H 1 4.33 0.05 . 1 . . . . . . . . 4922 1 106 . 1 1 17 17 SER HB2 H 1 3.83 0.05 . 2 . . . . . . . . 4922 1 107 . 1 1 17 17 SER C C 13 172.85 0.05 . 1 . . . . . . . . 4922 1 108 . 1 1 17 17 SER CA C 13 56.58 0.05 . 1 . . . . . . . . 4922 1 109 . 1 1 17 17 SER CB C 13 61.90 0.05 . 1 . . . . . . . . 4922 1 110 . 1 1 17 17 SER N N 15 115.20 0.05 . 1 . . . . . . . . 4922 1 111 . 1 1 18 18 GLU H H 1 8.43 0.05 . 1 . . . . . . . . 4922 1 112 . 1 1 18 18 GLU HA H 1 4.20 0.05 . 1 . . . . . . . . 4922 1 113 . 1 1 18 18 GLU HB2 H 1 1.83 0.05 . 1 . . . . . . . . 4922 1 114 . 1 1 18 18 GLU HB3 H 1 2.05 0.05 . 1 . . . . . . . . 4922 1 115 . 1 1 18 18 GLU C C 13 174.03 0.05 . 1 . . . . . . . . 4922 1 116 . 1 1 18 18 GLU CA C 13 54.90 0.05 . 1 . . . . . . . . 4922 1 117 . 1 1 18 18 GLU CB C 13 27.78 0.05 . 1 . . . . . . . . 4922 1 118 . 1 1 18 18 GLU N N 15 121.66 0.05 . 1 . . . . . . . . 4922 1 119 . 1 1 19 19 PHE H H 1 8.01 0.05 . 1 . . . . . . . . 4922 1 120 . 1 1 19 19 PHE HA H 1 4.66 0.05 . 1 . . . . . . . . 4922 1 121 . 1 1 19 19 PHE HB2 H 1 3.14 0.05 . 1 . . . . . . . . 4922 1 122 . 1 1 19 19 PHE HB3 H 1 2.93 0.05 . 1 . . . . . . . . 4922 1 123 . 1 1 19 19 PHE C C 13 173.50 0.05 . 1 . . . . . . . . 4922 1 124 . 1 1 19 19 PHE CA C 13 55.40 0.05 . 1 . . . . . . . . 4922 1 125 . 1 1 19 19 PHE CB C 13 36.95 0.05 . 1 . . . . . . . . 4922 1 126 . 1 1 19 19 PHE N N 15 119.20 0.05 . 1 . . . . . . . . 4922 1 127 . 1 1 20 20 SER H H 1 8.03 0.05 . 1 . . . . . . . . 4922 1 128 . 1 1 20 20 SER HA H 1 4.43 0.05 . 1 . . . . . . . . 4922 1 129 . 1 1 20 20 SER HB2 H 1 3.70 0.05 . 2 . . . . . . . . 4922 1 130 . 1 1 20 20 SER C C 13 171.92 0.05 . 1 . . . . . . . . 4922 1 131 . 1 1 20 20 SER CA C 13 56.06 0.05 . 1 . . . . . . . . 4922 1 132 . 1 1 20 20 SER CB C 13 61.90 0.05 . 1 . . . . . . . . 4922 1 133 . 1 1 20 20 SER N N 15 116.38 0.05 . 1 . . . . . . . . 4922 1 134 . 1 1 21 21 ILE H H 1 8.00 0.05 . 1 . . . . . . . . 4922 1 135 . 1 1 21 21 ILE HA H 1 4.22 0.05 . 1 . . . . . . . . 4922 1 136 . 1 1 21 21 ILE HB H 1 1.82 0.05 . 2 . . . . . . . . 4922 1 137 . 1 1 21 21 ILE C C 13 173.89 0.05 . 1 . . . . . . . . 4922 1 138 . 1 1 21 21 ILE CA C 13 58.87 0.05 . 1 . . . . . . . . 4922 1 139 . 1 1 21 21 ILE CB C 13 36.69 0.05 . 1 . . . . . . . . 4922 1 140 . 1 1 21 21 ILE N N 15 121.40 0.05 . 1 . . . . . . . . 4922 1 141 . 1 1 22 22 SER H H 1 8.35 0.05 . 1 . . . . . . . . 4922 1 142 . 1 1 22 22 SER HA H 1 4.74 0.05 . 1 . . . . . . . . 4922 1 143 . 1 1 22 22 SER HB2 H 1 3.81 0.05 . 2 . . . . . . . . 4922 1 144 . 1 1 22 22 SER CA C 13 54.12 0.05 . 1 . . . . . . . . 4922 1 145 . 1 1 22 22 SER CB C 13 61.36 0.05 . 1 . . . . . . . . 4922 1 146 . 1 1 22 22 SER N N 15 120.57 0.05 . 1 . . . . . . . . 4922 1 147 . 1 1 23 23 PRO HA H 1 4.39 0.05 . 1 . . . . . . . . 4922 1 148 . 1 1 23 23 PRO C C 13 175.60 0.05 . 1 . . . . . . . . 4922 1 149 . 1 1 23 23 PRO CA C 13 61.78 0.05 . 1 . . . . . . . . 4922 1 150 . 1 1 23 23 PRO CB C 13 29.56 0.05 . 1 . . . . . . . . 4922 1 151 . 1 1 24 24 GLY H H 1 8.32 0.05 . 1 . . . . . . . . 4922 1 152 . 1 1 24 24 GLY HA2 H 1 3.90 0.05 . 2 . . . . . . . . 4922 1 153 . 1 1 24 24 GLY C C 13 172.17 0.05 . 1 . . . . . . . . 4922 1 154 . 1 1 24 24 GLY CA C 13 43.20 0.05 . 1 . . . . . . . . 4922 1 155 . 1 1 24 24 GLY N N 15 108.21 0.05 . 1 . . . . . . . . 4922 1 156 . 1 1 25 25 GLU H H 1 8.01 0.05 . 1 . . . . . . . . 4922 1 157 . 1 1 25 25 GLU HA H 1 4.25 0.05 . 1 . . . . . . . . 4922 1 158 . 1 1 25 25 GLU HB2 H 1 2.22 0.05 . 1 . . . . . . . . 4922 1 159 . 1 1 25 25 GLU HB3 H 1 1.96 0.05 . 1 . . . . . . . . 4922 1 160 . 1 1 25 25 GLU C C 13 174.28 0.05 . 1 . . . . . . . . 4922 1 161 . 1 1 25 25 GLU CA C 13 54.32 0.05 . 1 . . . . . . . . 4922 1 162 . 1 1 25 25 GLU CB C 13 28.54 0.05 . 1 . . . . . . . . 4922 1 163 . 1 1 25 25 GLU N N 15 119.98 0.05 . 1 . . . . . . . . 4922 1 164 . 1 1 26 26 LYS H H 1 8.21 0.05 . 1 . . . . . . . . 4922 1 165 . 1 1 26 26 LYS HA H 1 4.28 0.05 . 1 . . . . . . . . 4922 1 166 . 1 1 26 26 LYS HB2 H 1 1.71 0.05 . 2 . . . . . . . . 4922 1 167 . 1 1 26 26 LYS C C 13 174.10 0.05 . 1 . . . . . . . . 4922 1 168 . 1 1 26 26 LYS CA C 13 54.18 0.05 . 1 . . . . . . . . 4922 1 169 . 1 1 26 26 LYS CB C 13 30.83 0.05 . 1 . . . . . . . . 4922 1 170 . 1 1 26 26 LYS N N 15 121.47 0.05 . 1 . . . . . . . . 4922 1 171 . 1 1 27 27 ILE H H 1 8.03 0.05 . 1 . . . . . . . . 4922 1 172 . 1 1 27 27 ILE HA H 1 4.08 0.05 . 1 . . . . . . . . 4922 1 173 . 1 1 27 27 ILE HB H 1 1.70 0.05 . 1 . . . . . . . . 4922 1 174 . 1 1 27 27 ILE C C 13 173.68 0.05 . 1 . . . . . . . . 4922 1 175 . 1 1 27 27 ILE CA C 13 58.85 0.05 . 1 . . . . . . . . 4922 1 176 . 1 1 27 27 ILE CB C 13 36.44 0.05 . 1 . . . . . . . . 4922 1 177 . 1 1 27 27 ILE N N 15 122.07 0.05 . 1 . . . . . . . . 4922 1 178 . 1 1 28 28 VAL H H 1 8.02 0.05 . 1 . . . . . . . . 4922 1 179 . 1 1 28 28 VAL HA H 1 4.06 0.05 . 1 . . . . . . . . 4922 1 180 . 1 1 28 28 VAL HB H 1 1.91 0.05 . 1 . . . . . . . . 4922 1 181 . 1 1 28 28 VAL C C 13 173.49 0.05 . 1 . . . . . . . . 4922 1 182 . 1 1 28 28 VAL CA C 13 59.85 0.05 . 1 . . . . . . . . 4922 1 183 . 1 1 28 28 VAL CB C 13 30.83 0.05 . 1 . . . . . . . . 4922 1 184 . 1 1 28 28 VAL N N 15 123.89 0.05 . 1 . . . . . . . . 4922 1 185 . 1 1 29 29 PHE H H 1 8.21 0.05 . 1 . . . . . . . . 4922 1 186 . 1 1 29 29 PHE HA H 1 4.63 0.05 . 1 . . . . . . . . 4922 1 187 . 1 1 29 29 PHE HB2 H 1 3.08 0.05 . 1 . . . . . . . . 4922 1 188 . 1 1 29 29 PHE HB3 H 1 2.89 0.05 . 1 . . . . . . . . 4922 1 189 . 1 1 29 29 PHE C C 13 173.51 0.05 . 1 . . . . . . . . 4922 1 190 . 1 1 29 29 PHE CA C 13 55.35 0.05 . 1 . . . . . . . . 4922 1 191 . 1 1 29 29 PHE CB C 13 37.45 0.05 . 1 . . . . . . . . 4922 1 192 . 1 1 29 29 PHE N N 15 123.66 0.05 . 1 . . . . . . . . 4922 1 193 . 1 1 30 30 LYS H H 1 8.19 0.05 . 1 . . . . . . . . 4922 1 194 . 1 1 30 30 LYS HA H 1 4.14 0.05 . 1 . . . . . . . . 4922 1 195 . 1 1 30 30 LYS HB2 H 1 1.67 0.05 . 2 . . . . . . . . 4922 1 196 . 1 1 30 30 LYS C C 13 173.76 0.05 . 1 . . . . . . . . 4922 1 197 . 1 1 30 30 LYS CA C 13 54.10 0.05 . 1 . . . . . . . . 4922 1 198 . 1 1 30 30 LYS CB C 13 31.34 0.05 . 1 . . . . . . . . 4922 1 199 . 1 1 30 30 LYS N N 15 122.45 0.05 . 1 . . . . . . . . 4922 1 200 . 1 1 31 31 ASN H H 1 8.36 0.05 . 1 . . . . . . . . 4922 1 201 . 1 1 31 31 ASN HA H 1 4.60 0.05 . 1 . . . . . . . . 4922 1 202 . 1 1 31 31 ASN HB2 H 1 2.71 0.05 . 2 . . . . . . . . 4922 1 203 . 1 1 31 31 ASN CA C 13 51.71 0.05 . 1 . . . . . . . . 4922 1 204 . 1 1 31 31 ASN CB C 13 36.44 0.05 . 1 . . . . . . . . 4922 1 205 . 1 1 31 31 ASN N N 15 119.24 0.05 . 1 . . . . . . . . 4922 1 206 . 1 1 32 32 ASN H H 1 8.17 0.05 . 1 . . . . . . . . 4922 1 207 . 1 1 32 32 ASN HA H 1 4.53 0.05 . 1 . . . . . . . . 4922 1 208 . 1 1 32 32 ASN HB2 H 1 2.71 0.05 . 1 . . . . . . . . 4922 1 209 . 1 1 32 32 ASN HB3 H 1 2.65 0.05 . 1 . . . . . . . . 4922 1 210 . 1 1 32 32 ASN C C 13 172.92 0.05 . 1 . . . . . . . . 4922 1 211 . 1 1 32 32 ASN CA C 13 51.27 0.05 . 1 . . . . . . . . 4922 1 212 . 1 1 32 32 ASN CB C 13 36.89 0.05 . 1 . . . . . . . . 4922 1 213 . 1 1 32 32 ASN N N 15 120.34 0.05 . 1 . . . . . . . . 4922 1 214 . 1 1 33 33 ALA H H 1 8.13 0.05 . 1 . . . . . . . . 4922 1 215 . 1 1 33 33 ALA HA H 1 4.32 0.05 . 1 . . . . . . . . 4922 1 216 . 1 1 33 33 ALA HB1 H 1 1.58 0.05 . 1 . . . . . . . . 4922 1 217 . 1 1 33 33 ALA HB2 H 1 1.58 0.05 . 1 . . . . . . . . 4922 1 218 . 1 1 33 33 ALA HB3 H 1 1.58 0.05 . 1 . . . . . . . . 4922 1 219 . 1 1 33 33 ALA C C 13 175.78 0.05 . 1 . . . . . . . . 4922 1 220 . 1 1 33 33 ALA CA C 13 50.69 0.05 . 1 . . . . . . . . 4922 1 221 . 1 1 33 33 ALA CB C 13 17.09 0.05 . 1 . . . . . . . . 4922 1 222 . 1 1 33 33 ALA N N 15 123.22 0.05 . 1 . . . . . . . . 4922 1 223 . 1 1 34 34 GLY H H 1 8.14 0.05 . 1 . . . . . . . . 4922 1 224 . 1 1 34 34 GLY HA2 H 1 3.79 0.05 . 2 . . . . . . . . 4922 1 225 . 1 1 34 34 GLY C C 13 171.45 0.05 . 1 . . . . . . . . 4922 1 226 . 1 1 34 34 GLY CA C 13 43.00 0.05 . 1 . . . . . . . . 4922 1 227 . 1 1 34 34 GLY N N 15 106.43 0.05 . 1 . . . . . . . . 4922 1 228 . 1 1 35 35 PHE H H 1 7.90 0.05 . 1 . . . . . . . . 4922 1 229 . 1 1 35 35 PHE HA H 1 4.81 0.05 . 1 . . . . . . . . 4922 1 230 . 1 1 35 35 PHE HB2 H 1 3.07 0.05 . 1 . . . . . . . . 4922 1 231 . 1 1 35 35 PHE HB3 H 1 2.88 0.05 . 1 . . . . . . . . 4922 1 232 . 1 1 35 35 PHE CA C 13 53.50 0.05 . 1 . . . . . . . . 4922 1 233 . 1 1 35 35 PHE CB C 13 36.71 0.05 . 1 . . . . . . . . 4922 1 234 . 1 1 35 35 PHE N N 15 120.19 0.05 . 1 . . . . . . . . 4922 1 235 . 1 1 36 36 PRO HA H 1 4.41 0.05 . 1 . . . . . . . . 4922 1 236 . 1 1 36 36 PRO C C 13 174.51 0.05 . 1 . . . . . . . . 4922 1 237 . 1 1 36 36 PRO CA C 13 61.16 0.05 . 1 . . . . . . . . 4922 1 238 . 1 1 36 36 PRO CB C 13 29.82 0.05 . 1 . . . . . . . . 4922 1 239 . 1 1 37 37 HIS H H 1 8.35 0.05 . 1 . . . . . . . . 4922 1 240 . 1 1 37 37 HIS HA H 1 4.62 0.05 . 1 . . . . . . . . 4922 1 241 . 1 1 37 37 HIS HB2 H 1 3.13 0.05 . 2 . . . . . . . . 4922 1 242 . 1 1 37 37 HIS CA C 13 53.24 0.05 . 1 . . . . . . . . 4922 1 243 . 1 1 37 37 HIS CB C 13 24.72 0.05 . 1 . . . . . . . . 4922 1 244 . 1 1 37 37 HIS N N 15 117.94 0.05 . 1 . . . . . . . . 4922 1 245 . 1 1 38 38 ASN H H 1 8.37 0.05 . 1 . . . . . . . . 4922 1 246 . 1 1 38 38 ASN HA H 1 4.57 0.05 . 1 . . . . . . . . 4922 1 247 . 1 1 38 38 ASN HB2 H 1 2.83 0.05 . 2 . . . . . . . . 4922 1 248 . 1 1 38 38 ASN C C 13 172.62 0.05 . 1 . . . . . . . . 4922 1 249 . 1 1 38 38 ASN CA C 13 51.26 0.05 . 1 . . . . . . . . 4922 1 250 . 1 1 38 38 ASN CB C 13 36.69 0.05 . 1 . . . . . . . . 4922 1 251 . 1 1 38 38 ASN N N 15 119.30 0.05 . 1 . . . . . . . . 4922 1 252 . 1 1 39 39 ILE H H 1 7.96 0.05 . 1 . . . . . . . . 4922 1 253 . 1 1 39 39 ILE HA H 1 4.12 0.05 . 1 . . . . . . . . 4922 1 254 . 1 1 39 39 ILE HB H 1 1.70 0.05 . 1 . . . . . . . . 4922 1 255 . 1 1 39 39 ILE C C 13 173.47 0.05 . 1 . . . . . . . . 4922 1 256 . 1 1 39 39 ILE CA C 13 59.07 0.05 . 1 . . . . . . . . 4922 1 257 . 1 1 39 39 ILE CB C 13 36.65 0.05 . 1 . . . . . . . . 4922 1 258 . 1 1 39 39 ILE N N 15 120.40 0.05 . 1 . . . . . . . . 4922 1 259 . 1 1 40 40 VAL H H 1 7.97 0.05 . 1 . . . . . . . . 4922 1 260 . 1 1 40 40 VAL HA H 1 4.03 0.05 . 1 . . . . . . . . 4922 1 261 . 1 1 40 40 VAL HB H 1 1.88 0.05 . 1 . . . . . . . . 4922 1 262 . 1 1 40 40 VAL C C 13 173.49 0.05 . 1 . . . . . . . . 4922 1 263 . 1 1 40 40 VAL CA C 13 59.82 0.05 . 1 . . . . . . . . 4922 1 264 . 1 1 40 40 VAL CB C 13 30.83 0.05 . 1 . . . . . . . . 4922 1 265 . 1 1 40 40 VAL N N 15 123.33 0.05 . 1 . . . . . . . . 4922 1 266 . 1 1 41 41 PHE H H 1 8.24 0.05 . 1 . . . . . . . . 4922 1 267 . 1 1 41 41 PHE HA H 1 4.63 0.05 . 1 . . . . . . . . 4922 1 268 . 1 1 41 41 PHE HB2 H 1 3.09 0.05 . 1 . . . . . . . . 4922 1 269 . 1 1 41 41 PHE HB3 H 1 2.93 0.05 . 1 . . . . . . . . 4922 1 270 . 1 1 41 41 PHE C C 13 173.17 0.05 . 1 . . . . . . . . 4922 1 271 . 1 1 41 41 PHE CA C 13 55.41 0.05 . 1 . . . . . . . . 4922 1 272 . 1 1 41 41 PHE CB C 13 37.71 0.05 . 1 . . . . . . . . 4922 1 273 . 1 1 41 41 PHE N N 15 123.94 0.05 . 1 . . . . . . . . 4922 1 274 . 1 1 42 42 ASP H H 1 8.22 0.05 . 1 . . . . . . . . 4922 1 275 . 1 1 42 42 ASP HA H 1 4.58 0.05 . 1 . . . . . . . . 4922 1 276 . 1 1 42 42 ASP HB2 H 1 2.61 0.05 . 1 . . . . . . . . 4922 1 277 . 1 1 42 42 ASP HB3 H 1 2.54 0.05 . 1 . . . . . . . . 4922 1 278 . 1 1 42 42 ASP C C 13 174.22 0.05 . 1 . . . . . . . . 4922 1 279 . 1 1 42 42 ASP CA C 13 51.95 0.05 . 1 . . . . . . . . 4922 1 280 . 1 1 42 42 ASP CB C 13 38.98 0.05 . 1 . . . . . . . . 4922 1 281 . 1 1 42 42 ASP N N 15 121.76 0.05 . 1 . . . . . . . . 4922 1 282 . 1 1 43 43 GLU H H 1 8.39 0.05 . 1 . . . . . . . . 4922 1 283 . 1 1 43 43 GLU HA H 1 4.18 0.05 . 1 . . . . . . . . 4922 1 284 . 1 1 43 43 GLU HB2 H 1 1.94 0.05 . 1 . . . . . . . . 4922 1 285 . 1 1 43 43 GLU HB3 H 1 2.06 0.05 . 1 . . . . . . . . 4922 1 286 . 1 1 43 43 GLU C C 13 174.39 0.05 . 1 . . . . . . . . 4922 1 287 . 1 1 43 43 GLU CA C 13 55.15 0.05 . 1 . . . . . . . . 4922 1 288 . 1 1 43 43 GLU CB C 13 27.78 0.05 . 1 . . . . . . . . 4922 1 289 . 1 1 43 43 GLU N N 15 121.00 0.05 . 1 . . . . . . . . 4922 1 290 . 1 1 44 44 ASP H H 1 8.28 0.05 . 1 . . . . . . . . 4922 1 291 . 1 1 44 44 ASP HA H 1 4.62 0.05 . 1 . . . . . . . . 4922 1 292 . 1 1 44 44 ASP HB2 H 1 2.66 0.05 . 2 . . . . . . . . 4922 1 293 . 1 1 44 44 ASP C C 13 174.26 0.05 . 1 . . . . . . . . 4922 1 294 . 1 1 44 44 ASP CA C 13 52.52 0.05 . 1 . . . . . . . . 4922 1 295 . 1 1 44 44 ASP CB C 13 38.98 0.05 . 1 . . . . . . . . 4922 1 296 . 1 1 44 44 ASP N N 15 119.41 0.05 . 1 . . . . . . . . 4922 1 297 . 1 1 45 45 SER H H 1 7.97 0.05 . 1 . . . . . . . . 4922 1 298 . 1 1 45 45 SER HA H 1 4.39 0.05 . 1 . . . . . . . . 4922 1 299 . 1 1 45 45 SER HB2 H 1 3.81 0.05 . 2 . . . . . . . . 4922 1 300 . 1 1 45 45 SER C C 13 172.00 0.05 . 1 . . . . . . . . 4922 1 301 . 1 1 45 45 SER CA C 13 56.30 0.05 . 1 . . . . . . . . 4922 1 302 . 1 1 45 45 SER CB C 13 61.89 0.05 . 1 . . . . . . . . 4922 1 303 . 1 1 45 45 SER N N 15 114.66 0.05 . 1 . . . . . . . . 4922 1 304 . 1 1 46 46 ILE H H 1 7.93 0.05 . 1 . . . . . . . . 4922 1 305 . 1 1 46 46 ILE HA H 1 4.41 0.05 . 1 . . . . . . . . 4922 1 306 . 1 1 46 46 ILE CA C 13 56.70 0.05 . 1 . . . . . . . . 4922 1 307 . 1 1 46 46 ILE CB C 13 36.42 0.05 . 1 . . . . . . . . 4922 1 308 . 1 1 46 46 ILE N N 15 123.09 0.05 . 1 . . . . . . . . 4922 1 309 . 1 1 47 47 PRO HA H 1 4.40 0.05 . 1 . . . . . . . . 4922 1 310 . 1 1 47 47 PRO HB2 H 1 1.90 0.05 . 1 . . . . . . . . 4922 1 311 . 1 1 47 47 PRO HB3 H 1 2.51 0.05 . 1 . . . . . . . . 4922 1 312 . 1 1 47 47 PRO C C 13 174.87 0.05 . 1 . . . . . . . . 4922 1 313 . 1 1 47 47 PRO CA C 13 61.21 0.05 . 1 . . . . . . . . 4922 1 314 . 1 1 47 47 PRO CB C 13 29.82 0.05 . 1 . . . . . . . . 4922 1 315 . 1 1 48 48 SER H H 1 8.32 0.05 . 1 . . . . . . . . 4922 1 316 . 1 1 48 48 SER HA H 1 4.40 0.05 . 1 . . . . . . . . 4922 1 317 . 1 1 48 48 SER HB2 H 1 3.85 0.05 . 2 . . . . . . . . 4922 1 318 . 1 1 48 48 SER C C 13 173.27 0.05 . 1 . . . . . . . . 4922 1 319 . 1 1 48 48 SER CA C 13 56.43 0.05 . 1 . . . . . . . . 4922 1 320 . 1 1 48 48 SER CB C 13 61.89 0.05 . 1 . . . . . . . . 4922 1 321 . 1 1 48 48 SER N N 15 115.45 0.05 . 1 . . . . . . . . 4922 1 322 . 1 1 49 49 GLY H H 1 8.37 0.05 . 1 . . . . . . . . 4922 1 323 . 1 1 49 49 GLY HA2 H 1 3.96 0.05 . 2 . . . . . . . . 4922 1 324 . 1 1 49 49 GLY C C 13 172.24 0.05 . 1 . . . . . . . . 4922 1 325 . 1 1 49 49 GLY CA C 13 43.38 0.05 . 1 . . . . . . . . 4922 1 326 . 1 1 49 49 GLY N N 15 110.23 0.05 . 1 . . . . . . . . 4922 1 327 . 1 1 50 50 VAL H H 1 7.86 0.05 . 1 . . . . . . . . 4922 1 328 . 1 1 50 50 VAL HA H 1 4.07 0.05 . 1 . . . . . . . . 4922 1 329 . 1 1 50 50 VAL HB H 1 2.02 0.05 . 1 . . . . . . . . 4922 1 330 . 1 1 50 50 VAL C C 13 173.79 0.05 . 1 . . . . . . . . 4922 1 331 . 1 1 50 50 VAL CA C 13 60.23 0.05 . 1 . . . . . . . . 4922 1 332 . 1 1 50 50 VAL CB C 13 30.69 0.05 . 1 . . . . . . . . 4922 1 333 . 1 1 50 50 VAL N N 15 118.46 0.05 . 1 . . . . . . . . 4922 1 334 . 1 1 51 51 ASP H H 1 8.27 0.05 . 1 . . . . . . . . 4922 1 335 . 1 1 51 51 ASP HA H 1 4.57 0.05 . 1 . . . . . . . . 4922 1 336 . 1 1 51 51 ASP HB2 H 1 2.62 0.05 . 1 . . . . . . . . 4922 1 337 . 1 1 51 51 ASP HB3 H 1 2.69 0.05 . 1 . . . . . . . . 4922 1 338 . 1 1 51 51 ASP C C 13 174.32 0.05 . 1 . . . . . . . . 4922 1 339 . 1 1 51 51 ASP CA C 13 52.00 0.05 . 1 . . . . . . . . 4922 1 340 . 1 1 51 51 ASP CB C 13 39.75 0.05 . 1 . . . . . . . . 4922 1 341 . 1 1 51 51 ASP N N 15 123.29 0.05 . 1 . . . . . . . . 4922 1 342 . 1 1 52 52 ALA H H 1 8.29 0.05 . 1 . . . . . . . . 4922 1 343 . 1 1 52 52 ALA HA H 1 4.24 0.05 . 1 . . . . . . . . 4922 1 344 . 1 1 52 52 ALA HB1 H 1 1.36 0.05 . 1 . . . . . . . . 4922 1 345 . 1 1 52 52 ALA HB2 H 1 1.36 0.05 . 1 . . . . . . . . 4922 1 346 . 1 1 52 52 ALA HB3 H 1 1.36 0.05 . 1 . . . . . . . . 4922 1 347 . 1 1 52 52 ALA C C 13 176.17 0.05 . 1 . . . . . . . . 4922 1 348 . 1 1 52 52 ALA CA C 13 51.09 0.05 . 1 . . . . . . . . 4922 1 349 . 1 1 52 52 ALA CB C 13 16.83 0.05 . 1 . . . . . . . . 4922 1 350 . 1 1 52 52 ALA N N 15 125.36 0.05 . 1 . . . . . . . . 4922 1 351 . 1 1 53 53 SER H H 1 8.28 0.05 . 1 . . . . . . . . 4922 1 352 . 1 1 53 53 SER HA H 1 4.32 0.05 . 1 . . . . . . . . 4922 1 353 . 1 1 53 53 SER HB2 H 1 3.88 0.05 . 2 . . . . . . . . 4922 1 354 . 1 1 53 53 SER C C 13 172.95 0.05 . 1 . . . . . . . . 4922 1 355 . 1 1 53 53 SER CA C 13 57.30 0.05 . 1 . . . . . . . . 4922 1 356 . 1 1 53 53 SER CB C 13 61.64 0.05 . 1 . . . . . . . . 4922 1 357 . 1 1 53 53 SER N N 15 113.62 0.05 . 1 . . . . . . . . 4922 1 358 . 1 1 54 54 LYS H H 1 7.91 0.05 . 1 . . . . . . . . 4922 1 359 . 1 1 54 54 LYS HA H 1 4.31 0.05 . 1 . . . . . . . . 4922 1 360 . 1 1 54 54 LYS HB2 H 1 1.84 0.05 . 1 . . . . . . . . 4922 1 361 . 1 1 54 54 LYS HB3 H 1 1.76 0.05 . 1 . . . . . . . . 4922 1 362 . 1 1 54 54 LYS C C 13 174.51 0.05 . 1 . . . . . . . . 4922 1 363 . 1 1 54 54 LYS CA C 13 54.15 0.05 . 1 . . . . . . . . 4922 1 364 . 1 1 54 54 LYS CB C 13 30.59 0.05 . 1 . . . . . . . . 4922 1 365 . 1 1 54 54 LYS N N 15 121.68 0.05 . 1 . . . . . . . . 4922 1 366 . 1 1 55 55 ILE H H 1 7.82 0.05 . 1 . . . . . . . . 4922 1 367 . 1 1 55 55 ILE HA H 1 4.12 0.05 . 1 . . . . . . . . 4922 1 368 . 1 1 55 55 ILE HB H 1 1.84 0.05 . 1 . . . . . . . . 4922 1 369 . 1 1 55 55 ILE C C 13 174.08 0.05 . 1 . . . . . . . . 4922 1 370 . 1 1 55 55 ILE CA C 13 59.21 0.05 . 1 . . . . . . . . 4922 1 371 . 1 1 55 55 ILE CB C 13 36.69 0.05 . 1 . . . . . . . . 4922 1 372 . 1 1 55 55 ILE N N 15 120.21 0.05 . 1 . . . . . . . . 4922 1 373 . 1 1 56 56 SER H H 1 8.24 0.05 . 1 . . . . . . . . 4922 1 374 . 1 1 56 56 SER HA H 1 4.45 0.05 . 1 . . . . . . . . 4922 1 375 . 1 1 56 56 SER HB2 H 1 3.81 0.05 . 2 . . . . . . . . 4922 1 376 . 1 1 56 56 SER C C 13 172.32 0.05 . 1 . . . . . . . . 4922 1 377 . 1 1 56 56 SER CA C 13 56.04 0.05 . 1 . . . . . . . . 4922 1 378 . 1 1 56 56 SER CB C 13 61.90 0.05 . 1 . . . . . . . . 4922 1 379 . 1 1 56 56 SER N N 15 118.79 0.05 . 1 . . . . . . . . 4922 1 380 . 1 1 57 57 MET H H 1 8.28 0.05 . 1 . . . . . . . . 4922 1 381 . 1 1 57 57 MET HA H 1 4.54 0.05 . 1 . . . . . . . . 4922 1 382 . 1 1 57 57 MET HB2 H 1 1.97 0.05 . 2 . . . . . . . . 4922 1 383 . 1 1 57 57 MET C C 13 174.01 0.05 . 1 . . . . . . . . 4922 1 384 . 1 1 57 57 MET CA C 13 53.50 0.05 . 1 . . . . . . . . 4922 1 385 . 1 1 57 57 MET CB C 13 31.34 0.05 . 1 . . . . . . . . 4922 1 386 . 1 1 57 57 MET N N 15 122.12 0.05 . 1 . . . . . . . . 4922 1 387 . 1 1 58 58 SER H H 1 8.50 0.05 . 1 . . . . . . . . 4922 1 388 . 1 1 58 58 SER HA H 1 4.47 0.05 . 1 . . . . . . . . 4922 1 389 . 1 1 58 58 SER HB2 H 1 3.89 0.05 . 2 . . . . . . . . 4922 1 390 . 1 1 58 58 SER C C 13 172.82 0.05 . 1 . . . . . . . . 4922 1 391 . 1 1 58 58 SER CA C 13 56.00 0.05 . 1 . . . . . . . . 4922 1 392 . 1 1 58 58 SER CB C 13 62.15 0.05 . 1 . . . . . . . . 4922 1 393 . 1 1 58 58 SER N N 15 116.91 0.05 . 1 . . . . . . . . 4922 1 394 . 1 1 59 59 GLU H H 1 8.58 0.05 . 1 . . . . . . . . 4922 1 395 . 1 1 59 59 GLU HA H 1 4.16 0.05 . 1 . . . . . . . . 4922 1 396 . 1 1 59 59 GLU HB2 H 1 1.97 0.05 . 2 . . . . . . . . 4922 1 397 . 1 1 59 59 GLU C C 13 175.41 0.05 . 1 . . . . . . . . 4922 1 398 . 1 1 59 59 GLU CA C 13 55.85 0.05 . 1 . . . . . . . . 4922 1 399 . 1 1 59 59 GLU CB C 13 27.53 0.05 . 1 . . . . . . . . 4922 1 400 . 1 1 59 59 GLU N N 15 122.22 0.05 . 1 . . . . . . . . 4922 1 401 . 1 1 60 60 GLU H H 1 8.36 0.05 . 1 . . . . . . . . 4922 1 402 . 1 1 60 60 GLU HA H 1 4.09 0.05 . 1 . . . . . . . . 4922 1 403 . 1 1 60 60 GLU HB2 H 1 1.93 0.05 . 1 . . . . . . . . 4922 1 404 . 1 1 60 60 GLU HB3 H 1 2.22 0.05 . 1 . . . . . . . . 4922 1 405 . 1 1 60 60 GLU CA C 13 55.86 0.05 . 1 . . . . . . . . 4922 1 406 . 1 1 60 60 GLU CB C 13 27.53 0.05 . 1 . . . . . . . . 4922 1 407 . 1 1 60 60 GLU N N 15 119.39 0.05 . 1 . . . . . . . . 4922 1 408 . 1 1 61 61 ASP H H 1 8.04 0.05 . 1 . . . . . . . . 4922 1 409 . 1 1 61 61 ASP HA H 1 4.53 0.05 . 1 . . . . . . . . 4922 1 410 . 1 1 61 61 ASP HB2 H 1 2.67 0.05 . 2 . . . . . . . . 4922 1 411 . 1 1 61 61 ASP C C 13 175.31 0.05 . 1 . . . . . . . . 4922 1 412 . 1 1 61 61 ASP CA C 13 53.32 0.05 . 1 . . . . . . . . 4922 1 413 . 1 1 61 61 ASP CB C 13 38.73 0.05 . 1 . . . . . . . . 4922 1 414 . 1 1 61 61 ASP N N 15 119.84 0.05 . 1 . . . . . . . . 4922 1 415 . 1 1 62 62 LEU H H 1 7.94 0.05 . 1 . . . . . . . . 4922 1 416 . 1 1 62 62 LEU HA H 1 4.19 0.05 . 1 . . . . . . . . 4922 1 417 . 1 1 62 62 LEU HB2 H 1 1.61 0.05 . 1 . . . . . . . . 4922 1 418 . 1 1 62 62 LEU HB3 H 1 1.65 0.05 . 1 . . . . . . . . 4922 1 419 . 1 1 62 62 LEU C C 13 176.27 0.05 . 1 . . . . . . . . 4922 1 420 . 1 1 62 62 LEU CA C 13 54.20 0.05 . 1 . . . . . . . . 4922 1 421 . 1 1 62 62 LEU CB C 13 39.75 0.05 . 1 . . . . . . . . 4922 1 422 . 1 1 62 62 LEU N N 15 121.06 0.05 . 1 . . . . . . . . 4922 1 423 . 1 1 63 63 LEU H H 1 7.95 0.05 . 1 . . . . . . . . 4922 1 424 . 1 1 63 63 LEU HA H 1 4.21 0.05 . 1 . . . . . . . . 4922 1 425 . 1 1 63 63 LEU HB2 H 1 1.65 0.05 . 1 . . . . . . . . 4922 1 426 . 1 1 63 63 LEU HB3 H 1 1.56 0.05 . 1 . . . . . . . . 4922 1 427 . 1 1 63 63 LEU C C 13 175.94 0.05 . 1 . . . . . . . . 4922 1 428 . 1 1 63 63 LEU CA C 13 54.16 0.05 . 1 . . . . . . . . 4922 1 429 . 1 1 63 63 LEU CB C 13 39.75 0.05 . 1 . . . . . . . . 4922 1 430 . 1 1 63 63 LEU N N 15 119.71 0.05 . 1 . . . . . . . . 4922 1 431 . 1 1 64 64 ASN H H 1 8.00 0.05 . 1 . . . . . . . . 4922 1 432 . 1 1 64 64 ASN HA H 1 4.64 0.05 . 1 . . . . . . . . 4922 1 433 . 1 1 64 64 ASN HB2 H 1 2.76 0.05 . 2 . . . . . . . . 4922 1 434 . 1 1 64 64 ASN C C 13 173.36 0.05 . 1 . . . . . . . . 4922 1 435 . 1 1 64 64 ASN CA C 13 51.45 0.05 . 1 . . . . . . . . 4922 1 436 . 1 1 64 64 ASN CB C 13 36.69 0.05 . 1 . . . . . . . . 4922 1 437 . 1 1 64 64 ASN N N 15 117.17 0.05 . 1 . . . . . . . . 4922 1 438 . 1 1 65 65 ALA H H 1 7.93 0.05 . 1 . . . . . . . . 4922 1 439 . 1 1 65 65 ALA HA H 1 4.25 0.05 . 1 . . . . . . . . 4922 1 440 . 1 1 65 65 ALA HB1 H 1 1.36 0.05 . 1 . . . . . . . . 4922 1 441 . 1 1 65 65 ALA HB2 H 1 1.36 0.05 . 1 . . . . . . . . 4922 1 442 . 1 1 65 65 ALA HB3 H 1 1.36 0.05 . 1 . . . . . . . . 4922 1 443 . 1 1 65 65 ALA C C 13 175.85 0.05 . 1 . . . . . . . . 4922 1 444 . 1 1 65 65 ALA CA C 13 50.90 0.05 . 1 . . . . . . . . 4922 1 445 . 1 1 65 65 ALA CB C 13 16.83 0.05 . 1 . . . . . . . . 4922 1 446 . 1 1 65 65 ALA N N 15 123.09 0.05 . 1 . . . . . . . . 4922 1 447 . 1 1 66 66 LYS H H 1 8.09 0.05 . 1 . . . . . . . . 4922 1 448 . 1 1 66 66 LYS HA H 1 4.28 0.05 . 1 . . . . . . . . 4922 1 449 . 1 1 66 66 LYS HB2 H 1 1.77 0.05 . 2 . . . . . . . . 4922 1 450 . 1 1 66 66 LYS C C 13 175.11 0.05 . 1 . . . . . . . . 4922 1 451 . 1 1 66 66 LYS CA C 13 54.35 0.05 . 1 . . . . . . . . 4922 1 452 . 1 1 66 66 LYS CB C 13 30.58 0.05 . 1 . . . . . . . . 4922 1 453 . 1 1 66 66 LYS N N 15 118.74 0.05 . 1 . . . . . . . . 4922 1 454 . 1 1 67 67 GLY H H 1 8.16 0.05 . 1 . . . . . . . . 4922 1 455 . 1 1 67 67 GLY HA2 H 1 3.91 0.05 . 2 . . . . . . . . 4922 1 456 . 1 1 67 67 GLY C C 13 172.08 0.05 . 1 . . . . . . . . 4922 1 457 . 1 1 67 67 GLY CA C 13 43.30 0.05 . 1 . . . . . . . . 4922 1 458 . 1 1 67 67 GLY N N 15 108.48 0.05 . 1 . . . . . . . . 4922 1 459 . 1 1 68 68 GLU H H 1 8.19 0.05 . 1 . . . . . . . . 4922 1 460 . 1 1 68 68 GLU HA H 1 4.29 0.05 . 1 . . . . . . . . 4922 1 461 . 1 1 68 68 GLU HB2 H 1 1.87 0.05 . 1 . . . . . . . . 4922 1 462 . 1 1 68 68 GLU HB3 H 1 2.17 0.05 . 1 . . . . . . . . 4922 1 463 . 1 1 68 68 GLU C C 13 174.57 0.05 . 1 . . . . . . . . 4922 1 464 . 1 1 68 68 GLU CA C 13 54.41 0.05 . 1 . . . . . . . . 4922 1 465 . 1 1 68 68 GLU CB C 13 28.29 0.05 . 1 . . . . . . . . 4922 1 466 . 1 1 68 68 GLU N N 15 119.92 0.05 . 1 . . . . . . . . 4922 1 467 . 1 1 69 69 THR H H 1 8.05 0.05 . 1 . . . . . . . . 4922 1 468 . 1 1 69 69 THR HA H 1 4.27 0.05 . 1 . . . . . . . . 4922 1 469 . 1 1 69 69 THR HB H 1 4.10 0.05 . 1 . . . . . . . . 4922 1 470 . 1 1 69 69 THR C C 13 172.20 0.05 . 1 . . . . . . . . 4922 1 471 . 1 1 69 69 THR CA C 13 59.64 0.05 . 1 . . . . . . . . 4922 1 472 . 1 1 69 69 THR CB C 13 68.00 0.05 . 1 . . . . . . . . 4922 1 473 . 1 1 69 69 THR N N 15 113.81 0.05 . 1 . . . . . . . . 4922 1 474 . 1 1 70 70 PHE H H 1 8.14 0.05 . 1 . . . . . . . . 4922 1 475 . 1 1 70 70 PHE HA H 1 4.59 0.05 . 1 . . . . . . . . 4922 1 476 . 1 1 70 70 PHE HB2 H 1 3.09 0.05 . 1 . . . . . . . . 4922 1 477 . 1 1 70 70 PHE HB3 H 1 2.97 0.05 . 1 . . . . . . . . 4922 1 478 . 1 1 70 70 PHE C C 13 173.42 0.05 . 1 . . . . . . . . 4922 1 479 . 1 1 70 70 PHE CA C 13 55.67 0.05 . 1 . . . . . . . . 4922 1 480 . 1 1 70 70 PHE CB C 13 37.45 0.05 . 1 . . . . . . . . 4922 1 481 . 1 1 70 70 PHE N N 15 121.65 0.05 . 1 . . . . . . . . 4922 1 482 . 1 1 71 71 GLU H H 1 8.25 0.05 . 1 . . . . . . . . 4922 1 483 . 1 1 71 71 GLU HA H 1 4.27 0.05 . 1 . . . . . . . . 4922 1 484 . 1 1 71 71 GLU HB2 H 1 1.87 0.05 . 1 . . . . . . . . 4922 1 485 . 1 1 71 71 GLU HB3 H 1 2.17 0.05 . 1 . . . . . . . . 4922 1 486 . 1 1 71 71 GLU C C 13 174.33 0.05 . 1 . . . . . . . . 4922 1 487 . 1 1 71 71 GLU CA C 13 54.45 0.05 . 1 . . . . . . . . 4922 1 488 . 1 1 71 71 GLU CB C 13 28.29 0.05 . 1 . . . . . . . . 4922 1 489 . 1 1 71 71 GLU N N 15 121.59 0.05 . 1 . . . . . . . . 4922 1 490 . 1 1 72 72 VAL H H 1 8.01 0.05 . 1 . . . . . . . . 4922 1 491 . 1 1 72 72 VAL HA H 1 4.01 0.05 . 1 . . . . . . . . 4922 1 492 . 1 1 72 72 VAL HB H 1 2.02 0.05 . 1 . . . . . . . . 4922 1 493 . 1 1 72 72 VAL C C 13 173.93 0.05 . 1 . . . . . . . . 4922 1 494 . 1 1 72 72 VAL CA C 13 60.47 0.05 . 1 . . . . . . . . 4922 1 495 . 1 1 72 72 VAL CB C 13 30.58 0.05 . 1 . . . . . . . . 4922 1 496 . 1 1 72 72 VAL N N 15 120.70 0.05 . 1 . . . . . . . . 4922 1 497 . 1 1 73 73 ALA H H 1 8.26 0.05 . 1 . . . . . . . . 4922 1 498 . 1 1 73 73 ALA HA H 1 4.29 0.05 . 1 . . . . . . . . 4922 1 499 . 1 1 73 73 ALA HB1 H 1 1.34 0.05 . 1 . . . . . . . . 4922 1 500 . 1 1 73 73 ALA HB2 H 1 1.34 0.05 . 1 . . . . . . . . 4922 1 501 . 1 1 73 73 ALA HB3 H 1 1.34 0.05 . 1 . . . . . . . . 4922 1 502 . 1 1 73 73 ALA C C 13 175.71 0.05 . 1 . . . . . . . . 4922 1 503 . 1 1 73 73 ALA CA C 13 50.43 0.05 . 1 . . . . . . . . 4922 1 504 . 1 1 73 73 ALA CB C 13 17.09 0.05 . 1 . . . . . . . . 4922 1 505 . 1 1 73 73 ALA N N 15 126.48 0.05 . 1 . . . . . . . . 4922 1 506 . 1 1 74 74 LEU H H 1 8.05 0.05 . 1 . . . . . . . . 4922 1 507 . 1 1 74 74 LEU HA H 1 4.32 0.05 . 1 . . . . . . . . 4922 1 508 . 1 1 74 74 LEU HB2 H 1 1.57 0.05 . 2 . . . . . . . . 4922 1 509 . 1 1 74 74 LEU C C 13 175.59 0.05 . 1 . . . . . . . . 4922 1 510 . 1 1 74 74 LEU CA C 13 53.24 0.05 . 1 . . . . . . . . 4922 1 511 . 1 1 74 74 LEU CB C 13 40.00 0.05 . 1 . . . . . . . . 4922 1 512 . 1 1 74 74 LEU N N 15 120.53 0.05 . 1 . . . . . . . . 4922 1 513 . 1 1 75 75 SER H H 1 8.12 0.05 . 1 . . . . . . . . 4922 1 514 . 1 1 75 75 SER HA H 1 4.39 0.05 . 1 . . . . . . . . 4922 1 515 . 1 1 75 75 SER HB2 H 1 3.84 0.05 . 2 . . . . . . . . 4922 1 516 . 1 1 75 75 SER C C 13 172.60 0.05 . 1 . . . . . . . . 4922 1 517 . 1 1 75 75 SER CA C 13 56.33 0.05 . 1 . . . . . . . . 4922 1 518 . 1 1 75 75 SER CB C 13 61.64 0.05 . 1 . . . . . . . . 4922 1 519 . 1 1 75 75 SER N N 15 115.12 0.05 . 1 . . . . . . . . 4922 1 520 . 1 1 76 76 ASN H H 1 8.32 0.05 . 1 . . . . . . . . 4922 1 521 . 1 1 76 76 ASN HA H 1 4.63 0.05 . 1 . . . . . . . . 4922 1 522 . 1 1 76 76 ASN HB2 H 1 2.76 0.05 . 2 . . . . . . . . 4922 1 523 . 1 1 76 76 ASN CA C 13 51.25 0.05 . 1 . . . . . . . . 4922 1 524 . 1 1 76 76 ASN CB C 13 36.69 0.05 . 1 . . . . . . . . 4922 1 525 . 1 1 76 76 ASN N N 15 119.91 0.05 . 1 . . . . . . . . 4922 1 526 . 1 1 77 77 LYS H H 1 8.19 0.05 . 1 . . . . . . . . 4922 1 527 . 1 1 77 77 LYS HA H 1 4.24 0.05 . 1 . . . . . . . . 4922 1 528 . 1 1 77 77 LYS HB2 H 1 1.71 0.05 . 2 . . . . . . . . 4922 1 529 . 1 1 77 77 LYS C C 13 174.97 0.05 . 1 . . . . . . . . 4922 1 530 . 1 1 77 77 LYS CA C 13 54.53 0.05 . 1 . . . . . . . . 4922 1 531 . 1 1 77 77 LYS CB C 13 30.58 0.05 . 1 . . . . . . . . 4922 1 532 . 1 1 77 77 LYS N N 15 120.36 0.05 . 1 . . . . . . . . 4922 1 533 . 1 1 78 78 GLY H H 1 8.25 0.05 . 1 . . . . . . . . 4922 1 534 . 1 1 78 78 GLY HA2 H 1 3.89 0.05 . 2 . . . . . . . . 4922 1 535 . 1 1 78 78 GLY C C 13 172.10 0.05 . 1 . . . . . . . . 4922 1 536 . 1 1 78 78 GLY CA C 13 43.35 0.05 . 1 . . . . . . . . 4922 1 537 . 1 1 78 78 GLY N N 15 108.54 0.05 . 1 . . . . . . . . 4922 1 538 . 1 1 79 79 GLU H H 1 8.09 0.05 . 1 . . . . . . . . 4922 1 539 . 1 1 79 79 GLU HA H 1 4.47 0.05 . 1 . . . . . . . . 4922 1 540 . 1 1 79 79 GLU HB2 H 1 1.96 0.05 . 2 . . . . . . . . 4922 1 541 . 1 1 79 79 GLU CA C 13 54.30 0.05 . 1 . . . . . . . . 4922 1 542 . 1 1 79 79 GLU CB C 13 27.53 0.05 . 1 . . . . . . . . 4922 1 543 . 1 1 79 79 GLU N N 15 119.21 0.05 . 1 . . . . . . . . 4922 1 544 . 1 1 80 80 TYR H H 1 8.01 0.05 . 1 . . . . . . . . 4922 1 545 . 1 1 80 80 TYR HA H 1 4.53 0.05 . 1 . . . . . . . . 4922 1 546 . 1 1 80 80 TYR HB2 H 1 2.90 0.05 . 1 . . . . . . . . 4922 1 547 . 1 1 80 80 TYR HB3 H 1 2.94 0.05 . 1 . . . . . . . . 4922 1 548 . 1 1 80 80 TYR C C 13 173.86 0.05 . 1 . . . . . . . . 4922 1 549 . 1 1 80 80 TYR CA C 13 55.70 0.05 . 1 . . . . . . . . 4922 1 550 . 1 1 80 80 TYR CB C 13 36.95 0.05 . 1 . . . . . . . . 4922 1 551 . 1 1 80 80 TYR N N 15 119.91 0.05 . 1 . . . . . . . . 4922 1 552 . 1 1 81 81 SER H H 1 8.02 0.05 . 1 . . . . . . . . 4922 1 553 . 1 1 81 81 SER HA H 1 4.41 0.05 . 1 . . . . . . . . 4922 1 554 . 1 1 81 81 SER HB2 H 1 3.77 0.05 . 2 . . . . . . . . 4922 1 555 . 1 1 81 81 SER CA C 13 56.00 0.05 . 1 . . . . . . . . 4922 1 556 . 1 1 81 81 SER CB C 13 61.90 0.05 . 1 . . . . . . . . 4922 1 557 . 1 1 81 81 SER N N 15 116.43 0.05 . 1 . . . . . . . . 4922 1 558 . 1 1 82 82 PHE H H 1 7.94 0.05 . 1 . . . . . . . . 4922 1 559 . 1 1 82 82 PHE HA H 1 4.59 0.05 . 1 . . . . . . . . 4922 1 560 . 1 1 82 82 PHE HB2 H 1 2.93 0.05 . 2 . . . . . . . . 4922 1 561 . 1 1 82 82 PHE CA C 13 55.90 0.05 . 1 . . . . . . . . 4922 1 562 . 1 1 82 82 PHE CB C 13 36.95 0.05 . 1 . . . . . . . . 4922 1 563 . 1 1 82 82 PHE N N 15 120.99 0.05 . 1 . . . . . . . . 4922 1 564 . 1 1 83 83 TYR H H 1 7.99 0.05 . 1 . . . . . . . . 4922 1 565 . 1 1 83 83 TYR C C 13 171.92 0.05 . 1 . . . . . . . . 4922 1 566 . 1 1 83 83 TYR CA C 13 55.90 0.05 . 1 . . . . . . . . 4922 1 567 . 1 1 83 83 TYR CB C 13 39.49 0.05 . 1 . . . . . . . . 4922 1 568 . 1 1 83 83 TYR N N 15 120.14 0.05 . 1 . . . . . . . . 4922 1 569 . 1 1 84 84 CYS H H 1 8.18 0.05 . 1 . . . . . . . . 4922 1 570 . 1 1 84 84 CYS HA H 1 4.64 0.05 . 1 . . . . . . . . 4922 1 571 . 1 1 84 84 CYS HB2 H 1 3.80 0.05 . 2 . . . . . . . . 4922 1 572 . 1 1 84 84 CYS C C 13 172.96 0.05 . 1 . . . . . . . . 4922 1 573 . 1 1 84 84 CYS CA C 13 55.50 0.05 . 1 . . . . . . . . 4922 1 574 . 1 1 84 84 CYS CB C 13 27.67 0.05 . 1 . . . . . . . . 4922 1 575 . 1 1 84 84 CYS N N 15 118.63 0.05 . 1 . . . . . . . . 4922 1 576 . 1 1 85 85 SER H H 1 8.32 0.05 . 1 . . . . . . . . 4922 1 577 . 1 1 85 85 SER HA H 1 4.61 0.05 . 1 . . . . . . . . 4922 1 578 . 1 1 85 85 SER HB2 H 1 4.12 0.05 . 1 . . . . . . . . 4922 1 579 . 1 1 85 85 SER HB3 H 1 3.89 0.05 . 1 . . . . . . . . 4922 1 580 . 1 1 85 85 SER CA C 13 55.50 0.05 . 1 . . . . . . . . 4922 1 581 . 1 1 85 85 SER CB C 13 61.36 0.05 . 1 . . . . . . . . 4922 1 582 . 1 1 85 85 SER N N 15 119.92 0.05 . 1 . . . . . . . . 4922 1 583 . 1 1 86 86 PRO CA C 13 61.39 0.05 . 1 . . . . . . . . 4922 1 584 . 1 1 86 86 PRO CB C 13 29.82 0.05 . 1 . . . . . . . . 4922 1 585 . 1 1 87 87 HIS CA C 13 54.26 0.05 . 1 . . . . . . . . 4922 1 586 . 1 1 87 87 HIS CB C 13 28.29 0.05 . 1 . . . . . . . . 4922 1 587 . 1 1 88 88 GLN H H 1 8.03 0.05 . 1 . . . . . . . . 4922 1 588 . 1 1 88 88 GLN C C 13 174.23 0.05 . 1 . . . . . . . . 4922 1 589 . 1 1 88 88 GLN CA C 13 54.00 0.05 . 1 . . . . . . . . 4922 1 590 . 1 1 88 88 GLN CB C 13 27.27 0.05 . 1 . . . . . . . . 4922 1 591 . 1 1 88 88 GLN N N 15 120.44 0.05 . 1 . . . . . . . . 4922 1 592 . 1 1 89 89 GLY H H 1 8.37 0.05 . 1 . . . . . . . . 4922 1 593 . 1 1 89 89 GLY HA2 H 1 3.91 0.05 . 2 . . . . . . . . 4922 1 594 . 1 1 89 89 GLY C C 13 171.83 0.05 . 1 . . . . . . . . 4922 1 595 . 1 1 89 89 GLY CA C 13 43.24 0.05 . 1 . . . . . . . . 4922 1 596 . 1 1 89 89 GLY N N 15 109.74 0.05 . 1 . . . . . . . . 4922 1 597 . 1 1 90 90 ALA H H 1 8.15 0.05 . 1 . . . . . . . . 4922 1 598 . 1 1 90 90 ALA HA H 1 4.33 0.05 . 1 . . . . . . . . 4922 1 599 . 1 1 90 90 ALA HB1 H 1 1.32 0.05 . 1 . . . . . . . . 4922 1 600 . 1 1 90 90 ALA HB2 H 1 1.32 0.05 . 1 . . . . . . . . 4922 1 601 . 1 1 90 90 ALA HB3 H 1 1.32 0.05 . 1 . . . . . . . . 4922 1 602 . 1 1 90 90 ALA C C 13 176.24 0.05 . 1 . . . . . . . . 4922 1 603 . 1 1 90 90 ALA CA C 13 50.60 0.05 . 1 . . . . . . . . 4922 1 604 . 1 1 90 90 ALA CB C 13 17.09 0.05 . 1 . . . . . . . . 4922 1 605 . 1 1 90 90 ALA N N 15 123.26 0.05 . 1 . . . . . . . . 4922 1 606 . 1 1 91 91 GLY H H 1 8.35 0.05 . 1 . . . . . . . . 4922 1 607 . 1 1 91 91 GLY HA2 H 1 3.89 0.05 . 2 . . . . . . . . 4922 1 608 . 1 1 91 91 GLY C C 13 172.12 0.05 . 1 . . . . . . . . 4922 1 609 . 1 1 91 91 GLY CA C 13 43.35 0.05 . 1 . . . . . . . . 4922 1 610 . 1 1 91 91 GLY N N 15 107.17 0.05 . 1 . . . . . . . . 4922 1 611 . 1 1 92 92 MET H H 1 8.11 0.05 . 1 . . . . . . . . 4922 1 612 . 1 1 92 92 MET HA H 1 4.22 0.05 . 1 . . . . . . . . 4922 1 613 . 1 1 92 92 MET HB2 H 1 1.83 0.05 . 1 . . . . . . . . 4922 1 614 . 1 1 92 92 MET HB3 H 1 2.08 0.05 . 1 . . . . . . . . 4922 1 615 . 1 1 92 92 MET C C 13 173.27 0.05 . 1 . . . . . . . . 4922 1 616 . 1 1 92 92 MET CA C 13 54.02 0.05 . 1 . . . . . . . . 4922 1 617 . 1 1 92 92 MET CB C 13 30.50 0.05 . 1 . . . . . . . . 4922 1 618 . 1 1 92 92 MET N N 15 120.00 0.05 . 1 . . . . . . . . 4922 1 619 . 1 1 93 93 VAL H H 1 8.03 0.05 . 1 . . . . . . . . 4922 1 620 . 1 1 93 93 VAL HA H 1 4.07 0.05 . 1 . . . . . . . . 4922 1 621 . 1 1 93 93 VAL HB H 1 2.04 0.05 . 1 . . . . . . . . 4922 1 622 . 1 1 93 93 VAL C C 13 174.48 0.05 . 1 . . . . . . . . 4922 1 623 . 1 1 93 93 VAL CA C 13 60.40 0.05 . 1 . . . . . . . . 4922 1 624 . 1 1 93 93 VAL CB C 13 30.33 0.05 . 1 . . . . . . . . 4922 1 625 . 1 1 93 93 VAL N N 15 120.40 0.05 . 1 . . . . . . . . 4922 1 626 . 1 1 94 94 GLY H H 1 8.37 0.05 . 1 . . . . . . . . 4922 1 627 . 1 1 94 94 GLY HA2 H 1 3.92 0.05 . 2 . . . . . . . . 4922 1 628 . 1 1 94 94 GLY C C 13 171.65 0.05 . 1 . . . . . . . . 4922 1 629 . 1 1 94 94 GLY CA C 13 43.09 0.05 . 1 . . . . . . . . 4922 1 630 . 1 1 94 94 GLY N N 15 111.87 0.05 . 1 . . . . . . . . 4922 1 631 . 1 1 95 95 LYS H H 1 8.03 0.05 . 1 . . . . . . . . 4922 1 632 . 1 1 95 95 LYS HA H 1 4.07 0.05 . 1 . . . . . . . . 4922 1 633 . 1 1 95 95 LYS HB2 H 1 1.75 0.05 . 1 . . . . . . . . 4922 1 634 . 1 1 95 95 LYS HB3 H 1 1.57 0.05 . 1 . . . . . . . . 4922 1 635 . 1 1 95 95 LYS C C 13 174.37 0.05 . 1 . . . . . . . . 4922 1 636 . 1 1 95 95 LYS CA C 13 54.13 0.05 . 1 . . . . . . . . 4922 1 637 . 1 1 95 95 LYS CB C 13 31.09 0.05 . 1 . . . . . . . . 4922 1 638 . 1 1 95 95 LYS N N 15 120.59 0.05 . 1 . . . . . . . . 4922 1 639 . 1 1 96 96 VAL H H 1 8.16 0.05 . 1 . . . . . . . . 4922 1 640 . 1 1 96 96 VAL HA H 1 4.18 0.05 . 1 . . . . . . . . 4922 1 641 . 1 1 96 96 VAL HB H 1 2.02 0.05 . 1 . . . . . . . . 4922 1 642 . 1 1 96 96 VAL C C 13 174.14 0.05 . 1 . . . . . . . . 4922 1 643 . 1 1 96 96 VAL CA C 13 60.04 0.05 . 1 . . . . . . . . 4922 1 644 . 1 1 96 96 VAL CB C 13 30.83 0.05 . 1 . . . . . . . . 4922 1 645 . 1 1 96 96 VAL N N 15 121.24 0.05 . 1 . . . . . . . . 4922 1 646 . 1 1 97 97 THR H H 1 8.20 0.05 . 1 . . . . . . . . 4922 1 647 . 1 1 97 97 THR HA H 1 4.39 0.05 . 1 . . . . . . . . 4922 1 648 . 1 1 97 97 THR HB H 1 4.15 0.05 . 1 . . . . . . . . 4922 1 649 . 1 1 97 97 THR C C 13 172.10 0.05 . 1 . . . . . . . . 4922 1 650 . 1 1 97 97 THR CA C 13 59.58 0.05 . 1 . . . . . . . . 4922 1 651 . 1 1 97 97 THR CB C 13 68.01 0.05 . 1 . . . . . . . . 4922 1 652 . 1 1 97 97 THR N N 15 118.48 0.05 . 1 . . . . . . . . 4922 1 653 . 1 1 98 98 VAL H H 1 8.15 0.05 . 1 . . . . . . . . 4922 1 654 . 1 1 98 98 VAL HA H 1 4.14 0.05 . 1 . . . . . . . . 4922 1 655 . 1 1 98 98 VAL HB H 1 2.05 0.05 . 1 . . . . . . . . 4922 1 656 . 1 1 98 98 VAL C C 13 172.86 0.05 . 1 . . . . . . . . 4922 1 657 . 1 1 98 98 VAL CA C 13 60.10 0.05 . 1 . . . . . . . . 4922 1 658 . 1 1 98 98 VAL CB C 13 30.58 0.05 . 1 . . . . . . . . 4922 1 659 . 1 1 98 98 VAL N N 15 122.10 0.05 . 1 . . . . . . . . 4922 1 660 . 1 1 99 99 ASN H H 1 7.96 0.05 . 1 . . . . . . . . 4922 1 661 . 1 1 99 99 ASN HA H 1 4.44 0.05 . 1 . . . . . . . . 4922 1 662 . 1 1 99 99 ASN HB2 H 1 2.62 0.05 . 1 . . . . . . . . 4922 1 663 . 1 1 99 99 ASN HB3 H 1 2.71 0.05 . 1 . . . . . . . . 4922 1 664 . 1 1 99 99 ASN CA C 13 52.68 0.05 . 1 . . . . . . . . 4922 1 665 . 1 1 99 99 ASN CB C 13 38.47 0.05 . 1 . . . . . . . . 4922 1 666 . 1 1 99 99 ASN N N 15 127.01 0.05 . 1 . . . . . . . . 4922 1 stop_ save_