data_19212 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19212 _Entry.Title ; The C-terminal Region of Disintegrin Modulate its 3D Conformation and Cooperate with RGD Loop in Regulating Recognitions of Integrins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-01 _Entry.Accession_date 2013-05-01 _Entry.Last_release_date 2013-05-14 _Entry.Original_release_date 2013-05-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Woei-Jer Chuang . . Sr. 19212 2 Yao-Tsung Chang . . Sr. 19212 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'NPPSFA, National Project on Protein Structural and Functional Analyses' 'Architecture and Function of Biological Macromolecules Structure Genomics' . 19212 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Rhodostomin mutant protein' . 19212 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19212 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 70 19212 '1H chemical shifts' 401 19212 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 . . 2013-05-14 2013-05-01 original author . 19212 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19210 'rhodostomin P48A/M52W/P53N mutant' 19212 BMRB 19211 'rhodostomin 48ARGDWN-67NGLYG mutant' 19212 BMRB 5117 'rhodostomin wild type' 19212 PDB 2M75 'rhodostomin P48A/M52W/P53N mutant' 19212 PDB 2M7F 'rhodostomin 48ARGDWN-67NGLYG mutant' 19212 PDB 2M7H 'BMRB Entry Tracking System' 19212 PDB 2PJF 'rhodostomin wild type' 19212 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19212 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The C-terminal Region of Disintegrin Modulate its 3D Conformation and Cooperate with RGD Loop in Regulating Recognitions of Integrins' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . 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 Woei-Jer Chuang . . Sr. 19212 1 2 Yao-Tsung Chang . . Sr. 19212 1 3 Jia-Hau Shiu . . Sr. 19212 1 4 Chiu-Yueh Chen . . Sr. 19212 1 5 Yi-Chun Chen . . Sr. 19212 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19212 _Assembly.ID 1 _Assembly.Name 'rhodostomin 48ARGDWN-67NPWNG mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 rhodostomin 1 $rhodostomin A . yes native no no . . . 19212 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 27 27 SG . . 4 CYS SG . . 19 CYS SG 19212 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 22 22 SG . . 6 CYS SG . . 14 CYS SG 19212 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 44 44 SG . . 13 CYS SG . . 36 CYS SG 19212 1 4 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 41 41 SG . . 27 CYS SG . . 33 CYS SG 19212 1 5 disulfide single . 1 . 1 CYS 40 40 SG . 1 . 1 CYS 65 65 SG . . 32 CYS SG . . 57 CYS SG 19212 1 6 disulfide single . 1 . 1 CYS 53 53 SG . 1 . 1 CYS 72 72 SG . . 45 CYS SG . . 64 CYS SG 19212 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rhodostomin _Entity.Sf_category entity _Entity.Sf_framecode rhodostomin _Entity.Entry_ID 19212 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rhodostomin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EFHHHHHHGKECDCSSPENP CCDAATCKLRPGAQCGEGLC CEQCKFSRAGKICRIARGDW NDDRCTGQSADCPRNPWNG ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7654.598 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19210 . rhodostomin . . . . . 93.67 76 100.00 100.00 1.96e-44 . . . . 19212 1 2 no PDB 1Q7I . "Structural Analysis Of Integrin Alpha Iib Beta 3- Disintegrin With The Akgdwn Motif" . . . . . 83.54 68 100.00 100.00 2.18e-37 . . . . 19212 1 3 no PDB 1Q7J . "Structural Analysis Of Integrin Alpha Iib Beta 3- Disintegrin With The Akgdwn Motif" . . . . . 83.54 68 98.48 100.00 5.20e-37 . . . . 19212 1 4 no PDB 2M75 . "The C-terminal Region Of Disintegrin Modulate Its 3d Conformation And Cooperate With Rgd Loop In Regulating Recognitions Of Int" . . . . . 93.67 76 100.00 100.00 1.96e-44 . . . . 19212 1 5 no PDB 2M7H . "The C-terminal Region Of Disintegrin Modulate Its 3d Conformation And Cooperate With Rgd Loop In Regulating Integrin Alpha-iib " . . . . . 100.00 79 100.00 100.00 6.35e-49 . . . . 19212 1 6 no PDB 2PJI . "Solution Structure Of Rhodostomin P48a Mutant" . . . . . 83.54 68 96.97 96.97 2.45e-35 . . . . 19212 1 7 no PDB 4M4C . "Crystal Structure Of Rhodostomin Argdp Mutant" . . . . . 83.54 68 96.97 96.97 8.65e-35 . . . . 19212 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 -7 GLU . 19212 1 2 -6 PHE . 19212 1 3 -5 HIS . 19212 1 4 -4 HIS . 19212 1 5 -3 HIS . 19212 1 6 -2 HIS . 19212 1 7 -1 HIS . 19212 1 8 0 HIS . 19212 1 9 1 GLY . 19212 1 10 2 LYS . 19212 1 11 3 GLU . 19212 1 12 4 CYS . 19212 1 13 5 ASP . 19212 1 14 6 CYS . 19212 1 15 7 SER . 19212 1 16 8 SER . 19212 1 17 9 PRO . 19212 1 18 10 GLU . 19212 1 19 11 ASN . 19212 1 20 12 PRO . 19212 1 21 13 CYS . 19212 1 22 14 CYS . 19212 1 23 15 ASP . 19212 1 24 16 ALA . 19212 1 25 17 ALA . 19212 1 26 18 THR . 19212 1 27 19 CYS . 19212 1 28 20 LYS . 19212 1 29 21 LEU . 19212 1 30 22 ARG . 19212 1 31 23 PRO . 19212 1 32 24 GLY . 19212 1 33 25 ALA . 19212 1 34 26 GLN . 19212 1 35 27 CYS . 19212 1 36 28 GLY . 19212 1 37 29 GLU . 19212 1 38 30 GLY . 19212 1 39 31 LEU . 19212 1 40 32 CYS . 19212 1 41 33 CYS . 19212 1 42 34 GLU . 19212 1 43 35 GLN . 19212 1 44 36 CYS . 19212 1 45 37 LYS . 19212 1 46 38 PHE . 19212 1 47 39 SER . 19212 1 48 40 ARG . 19212 1 49 41 ALA . 19212 1 50 42 GLY . 19212 1 51 43 LYS . 19212 1 52 44 ILE . 19212 1 53 45 CYS . 19212 1 54 46 ARG . 19212 1 55 47 ILE . 19212 1 56 48 ALA . 19212 1 57 49 ARG . 19212 1 58 50 GLY . 19212 1 59 51 ASP . 19212 1 60 52 TRP . 19212 1 61 53 ASN . 19212 1 62 54 ASP . 19212 1 63 55 ASP . 19212 1 64 56 ARG . 19212 1 65 57 CYS . 19212 1 66 58 THR . 19212 1 67 59 GLY . 19212 1 68 60 GLN . 19212 1 69 61 SER . 19212 1 70 62 ALA . 19212 1 71 63 ASP . 19212 1 72 64 CYS . 19212 1 73 65 PRO . 19212 1 74 66 ARG . 19212 1 75 67 ASN . 19212 1 76 68 PRO . 19212 1 77 69 TRP . 19212 1 78 70 ASN . 19212 1 79 71 GLY . 19212 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 19212 1 . PHE 2 2 19212 1 . HIS 3 3 19212 1 . HIS 4 4 19212 1 . HIS 5 5 19212 1 . HIS 6 6 19212 1 . HIS 7 7 19212 1 . HIS 8 8 19212 1 . GLY 9 9 19212 1 . LYS 10 10 19212 1 . GLU 11 11 19212 1 . CYS 12 12 19212 1 . ASP 13 13 19212 1 . CYS 14 14 19212 1 . SER 15 15 19212 1 . SER 16 16 19212 1 . PRO 17 17 19212 1 . GLU 18 18 19212 1 . ASN 19 19 19212 1 . PRO 20 20 19212 1 . CYS 21 21 19212 1 . CYS 22 22 19212 1 . ASP 23 23 19212 1 . ALA 24 24 19212 1 . ALA 25 25 19212 1 . THR 26 26 19212 1 . CYS 27 27 19212 1 . LYS 28 28 19212 1 . LEU 29 29 19212 1 . ARG 30 30 19212 1 . PRO 31 31 19212 1 . GLY 32 32 19212 1 . ALA 33 33 19212 1 . GLN 34 34 19212 1 . CYS 35 35 19212 1 . GLY 36 36 19212 1 . GLU 37 37 19212 1 . GLY 38 38 19212 1 . LEU 39 39 19212 1 . CYS 40 40 19212 1 . CYS 41 41 19212 1 . GLU 42 42 19212 1 . GLN 43 43 19212 1 . CYS 44 44 19212 1 . LYS 45 45 19212 1 . PHE 46 46 19212 1 . SER 47 47 19212 1 . ARG 48 48 19212 1 . ALA 49 49 19212 1 . GLY 50 50 19212 1 . LYS 51 51 19212 1 . ILE 52 52 19212 1 . CYS 53 53 19212 1 . ARG 54 54 19212 1 . ILE 55 55 19212 1 . ALA 56 56 19212 1 . ARG 57 57 19212 1 . GLY 58 58 19212 1 . ASP 59 59 19212 1 . TRP 60 60 19212 1 . ASN 61 61 19212 1 . ASP 62 62 19212 1 . ASP 63 63 19212 1 . ARG 64 64 19212 1 . CYS 65 65 19212 1 . THR 66 66 19212 1 . GLY 67 67 19212 1 . GLN 68 68 19212 1 . SER 69 69 19212 1 . ALA 70 70 19212 1 . ASP 71 71 19212 1 . CYS 72 72 19212 1 . PRO 73 73 19212 1 . ARG 74 74 19212 1 . ASN 75 75 19212 1 . PRO 76 76 19212 1 . TRP 77 77 19212 1 . ASN 78 78 19212 1 . GLY 79 79 19212 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 19212 _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 $rhodostomin . 8717 organism . 'Calloselasma rhodostoma' 'Malayan pit viper' . . Eukaryota Metazoa Calloselasma rhodostoma . . . . . . . . . . . . . . . . . . . . . 19212 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 19212 _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 $rhodostomin . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . . . . . . . . . . . 'pPICZ alpha A' . . . . . . 19212 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19212 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM Rhodostomin 48ARGDWN-67NPWNG mutant' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 rhodostomin 'natural abundance' . . 1 $rhodostomin . . 2 . . mM . . . . 19212 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19212 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM Rhodostomin 48ARGDWN-67NPWNG mutant' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 rhodostomin 'natural abundance' . . 1 $rhodostomin . . 2 . . mM . . . . 19212 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19212 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM Rhodostomin 48ARGDWN-67NPWNG mutant' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 rhodostomin [U-15N] . . 1 $rhodostomin . . 2 . . mM . . . . 19212 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19212 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM Rhodostomin 48ARGDWN-67NPWNG mutant' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 rhodostomin [U-15N] . . 1 $rhodostomin . . 2 . . mM . . . . 19212 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19212 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0 . M 19212 1 pH 6.0 . pH 19212 1 pressure 1 . atm 19212 1 temperature 300 . K 19212 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 19212 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19212 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19212 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 19212 _Software.ID 2 _Software.Name AURELIA _Software.Version 3.1.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 19212 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19212 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19212 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.185 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 19212 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19212 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19212 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19212 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19212 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 19212 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 4 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 5 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 6 '3D 1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 7 '3D HNHA' no 1 $NMR_spectrometer_expt . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 8 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 9 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19212 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19212 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19212 _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 water protons . . . . ppm 4.754 internal indirect 1.0 . . . . . . . . . 19212 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 24.93 external indirect 1.0 . . . . . . . . . 19212 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19212 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 19212 1 2 '2D 1H-1H TOCSY' . . . 19212 1 5 '3D 1H-15N NOESY' . . . 19212 1 6 '3D 1H-15N TOCSY' . . . 19212 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 9 9 GLY HA2 H 1 4.678 0.01 . 2 . . . A 1 GLY HA2 . 19212 1 2 . 1 1 9 9 GLY HA3 H 1 4.008 0.01 . 2 . . . A 1 GLY HA3 . 19212 1 3 . 1 1 9 9 GLY H H 1 8.479 0.01 . 1 . . . A 1 GLY H1 . 19212 1 4 . 1 1 9 9 GLY N N 15 110.148 0.1 . 1 . . . A 1 GLY N . 19212 1 5 . 1 1 10 10 LYS H H 1 8.253 0.01 . 1 . . . A 2 LYS H . 19212 1 6 . 1 1 10 10 LYS HB2 H 1 1.81 0.01 . 2 . . . A 2 LYS HB2 . 19212 1 7 . 1 1 10 10 LYS HB3 H 1 1.9 0.01 . 2 . . . A 2 LYS HB3 . 19212 1 8 . 1 1 10 10 LYS HG2 H 1 1.484 0.01 . 2 . . . A 2 LYS HG2 . 19212 1 9 . 1 1 10 10 LYS HG3 H 1 1.484 0.01 . 2 . . . A 2 LYS HG3 . 19212 1 10 . 1 1 10 10 LYS N N 15 121.151 0.1 . 1 . . . A 2 LYS N . 19212 1 11 . 1 1 11 11 GLU H H 1 8.581 0.01 . 1 . . . A 3 GLU H . 19212 1 12 . 1 1 11 11 GLU HA H 1 4.322 0.01 . 1 . . . A 3 GLU HA . 19212 1 13 . 1 1 11 11 GLU HB2 H 1 1.97 0.01 . 2 . . . A 3 GLU HB2 . 19212 1 14 . 1 1 11 11 GLU HB3 H 1 2.051 0.01 . 2 . . . A 3 GLU HB3 . 19212 1 15 . 1 1 11 11 GLU HG2 H 1 2.281 0.01 . 1 . . . A 3 GLU HG2 . 19212 1 16 . 1 1 11 11 GLU HG3 H 1 2.281 0.01 . 1 . . . A 3 GLU HG3 . 19212 1 17 . 1 1 11 11 GLU N N 15 121.214 0.1 . 1 . . . A 3 GLU N . 19212 1 18 . 1 1 12 12 CYS H H 1 8.028 0.01 . 1 . . . A 4 CYS H . 19212 1 19 . 1 1 12 12 CYS HA H 1 4.975 0.01 . 1 . . . A 4 CYS HA . 19212 1 20 . 1 1 12 12 CYS HB2 H 1 2.581 0.01 . 2 . . . A 4 CYS HB2 . 19212 1 21 . 1 1 12 12 CYS HB3 H 1 3.456 0.01 . 2 . . . A 4 CYS HB3 . 19212 1 22 . 1 1 12 12 CYS N N 15 119.597 0.1 . 1 . . . A 4 CYS N . 19212 1 23 . 1 1 13 13 ASP H H 1 8.69 0.01 . 1 . . . A 5 ASP H . 19212 1 24 . 1 1 13 13 ASP HA H 1 4.817 0.01 . 1 . . . A 5 ASP HA . 19212 1 25 . 1 1 13 13 ASP HB2 H 1 2.721 0.01 . 1 . . . A 5 ASP HB2 . 19212 1 26 . 1 1 13 13 ASP HB3 H 1 2.721 0.01 . 1 . . . A 5 ASP HB3 . 19212 1 27 . 1 1 13 13 ASP N N 15 119.597 0.1 . 1 . . . A 5 ASP N . 19212 1 28 . 1 1 14 14 CYS H H 1 6.888 0.01 . 1 . . . A 6 CYS H . 19212 1 29 . 1 1 14 14 CYS HA H 1 4.931 0.01 . 1 . . . A 6 CYS HA . 19212 1 30 . 1 1 14 14 CYS HB2 H 1 2.987 0.01 . 2 . . . A 6 CYS HB2 . 19212 1 31 . 1 1 14 14 CYS HB3 H 1 3.218 0.01 . 2 . . . A 6 CYS HB3 . 19212 1 32 . 1 1 14 14 CYS N N 15 112.573 0.1 . 1 . . . A 6 CYS N . 19212 1 33 . 1 1 15 15 SER H H 1 9.584 0.01 . 1 . . . A 7 SER H . 19212 1 34 . 1 1 15 15 SER HA H 1 4.226 0.01 . 1 . . . A 7 SER HA . 19212 1 35 . 1 1 15 15 SER HB2 H 1 3.858 0.01 . 2 . . . A 7 SER HB2 . 19212 1 36 . 1 1 15 15 SER HB3 H 1 3.953 0.01 . 2 . . . A 7 SER HB3 . 19212 1 37 . 1 1 15 15 SER N N 15 119.349 0.1 . 1 . . . A 7 SER N . 19212 1 38 . 1 1 16 16 SER H H 1 7.776 0.01 . 1 . . . A 8 SER H . 19212 1 39 . 1 1 16 16 SER HA H 1 5.137 0.01 . 1 . . . A 8 SER HA . 19212 1 40 . 1 1 16 16 SER HB2 H 1 3.816 0.01 . 2 . . . A 8 SER HB2 . 19212 1 41 . 1 1 16 16 SER HB3 H 1 4.005 0.01 . 2 . . . A 8 SER HB3 . 19212 1 42 . 1 1 16 16 SER N N 15 115.557 0.1 . 1 . . . A 8 SER N . 19212 1 43 . 1 1 17 17 PRO HA H 1 4.559 0.01 . 1 . . . A 9 PRO HA . 19212 1 44 . 1 1 17 17 PRO HB2 H 1 2.392 0.01 . 1 . . . A 9 PRO HB2 . 19212 1 45 . 1 1 17 17 PRO HB3 H 1 2.392 0.01 . 1 . . . A 9 PRO HB3 . 19212 1 46 . 1 1 17 17 PRO HG2 H 1 2.04 0.01 . 1 . . . A 9 PRO HG2 . 19212 1 47 . 1 1 17 17 PRO HG3 H 1 2.04 0.01 . 1 . . . A 9 PRO HG3 . 19212 1 48 . 1 1 17 17 PRO HD2 H 1 3.824 0.01 . 2 . . . A 9 PRO HD2 . 19212 1 49 . 1 1 17 17 PRO HD3 H 1 3.965 0.01 . 2 . . . A 9 PRO HD3 . 19212 1 50 . 1 1 18 18 GLU H H 1 8.165 0.01 . 1 . . . A 10 GLU H . 19212 1 51 . 1 1 18 18 GLU HA H 1 4.294 0.01 . 1 . . . A 10 GLU HA . 19212 1 52 . 1 1 18 18 GLU HB2 H 1 2.031 0.01 . 2 . . . A 10 GLU HB2 . 19212 1 53 . 1 1 18 18 GLU HB3 H 1 2.201 0.01 . 2 . . . A 10 GLU HB3 . 19212 1 54 . 1 1 18 18 GLU HG2 H 1 2.261 0.01 . 1 . . . A 10 GLU HG2 . 19212 1 55 . 1 1 18 18 GLU HG3 H 1 2.261 0.01 . 1 . . . A 10 GLU HG3 . 19212 1 56 . 1 1 18 18 GLU N N 15 116.738 0.1 . 1 . . . A 10 GLU N . 19212 1 57 . 1 1 19 19 ASN H H 1 7.175 0.01 . 1 . . . A 11 ASN H . 19212 1 58 . 1 1 19 19 ASN HA H 1 4.794 0.01 . 1 . . . A 11 ASN HA . 19212 1 59 . 1 1 19 19 ASN HB2 H 1 2.872 0.01 . 2 . . . A 11 ASN HB2 . 19212 1 60 . 1 1 19 19 ASN HB3 H 1 3.146 0.01 . 2 . . . A 11 ASN HB3 . 19212 1 61 . 1 1 19 19 ASN HD21 H 1 7.438 0.01 . 2 . . . A 11 ASN HD21 . 19212 1 62 . 1 1 19 19 ASN HD22 H 1 8.296 0.01 . 2 . . . A 11 ASN HD22 . 19212 1 63 . 1 1 19 19 ASN N N 15 120.592 0.1 . 1 . . . A 11 ASN N . 19212 1 64 . 1 1 19 19 ASN ND2 N 15 118.519 0.1 . 1 . . . A 11 ASN ND2 . 19212 1 65 . 1 1 20 20 PRO HA H 1 4.704 0.01 . 1 . . . A 12 PRO HA . 19212 1 66 . 1 1 20 20 PRO HB2 H 1 2.393 0.01 . 2 . . . A 12 PRO HB2 . 19212 1 67 . 1 1 20 20 PRO HB3 H 1 1.979 0.01 . 2 . . . A 12 PRO HB3 . 19212 1 68 . 1 1 20 20 PRO HG2 H 1 2.151 0.01 . 1 . . . A 12 PRO HG2 . 19212 1 69 . 1 1 20 20 PRO HG3 H 1 2.151 0.01 . 1 . . . A 12 PRO HG3 . 19212 1 70 . 1 1 20 20 PRO HD2 H 1 3.969 0.01 . 2 . . . A 12 PRO HD2 . 19212 1 71 . 1 1 20 20 PRO HD3 H 1 4.165 0.01 . 2 . . . A 12 PRO HD3 . 19212 1 72 . 1 1 21 21 CYS H H 1 8.847 0.01 . 1 . . . A 13 CYS H . 19212 1 73 . 1 1 21 21 CYS HA H 1 4.648 0.01 . 1 . . . A 13 CYS HA . 19212 1 74 . 1 1 21 21 CYS HB2 H 1 2.578 0.01 . 2 . . . A 13 CYS HB2 . 19212 1 75 . 1 1 21 21 CYS HB3 H 1 3.222 0.01 . 2 . . . A 13 CYS HB3 . 19212 1 76 . 1 1 21 21 CYS N N 15 117.795 0.1 . 1 . . . A 13 CYS N . 19212 1 77 . 1 1 22 22 CYS H H 1 7.448 0.01 . 1 . . . A 14 CYS H . 19212 1 78 . 1 1 22 22 CYS HA H 1 5.056 0.01 . 1 . . . A 14 CYS HA . 19212 1 79 . 1 1 22 22 CYS HB2 H 1 2.89 0.01 . 2 . . . A 14 CYS HB2 . 19212 1 80 . 1 1 22 22 CYS HB3 H 1 2.95 0.01 . 2 . . . A 14 CYS HB3 . 19212 1 81 . 1 1 22 22 CYS N N 15 112.262 0.1 . 1 . . . A 14 CYS N . 19212 1 82 . 1 1 23 23 ASP H H 1 8.13 0.01 . 1 . . . A 15 ASP H . 19212 1 83 . 1 1 23 23 ASP HA H 1 4.57 0.01 . 1 . . . A 15 ASP HA . 19212 1 84 . 1 1 23 23 ASP HB2 H 1 2.481 0.01 . 2 . . . A 15 ASP HB2 . 19212 1 85 . 1 1 23 23 ASP HB3 H 1 3.144 0.01 . 2 . . . A 15 ASP HB3 . 19212 1 86 . 1 1 23 23 ASP N N 15 121.027 0.1 . 1 . . . A 15 ASP N . 19212 1 87 . 1 1 24 24 ALA H H 1 8.915 0.01 . 1 . . . A 16 ALA H . 19212 1 88 . 1 1 24 24 ALA HA H 1 4.148 0.01 . 1 . . . A 16 ALA HA . 19212 1 89 . 1 1 24 24 ALA HB1 H 1 1.546 0.01 . 1 . . . A 16 ALA HB1 . 19212 1 90 . 1 1 24 24 ALA HB2 H 1 1.546 0.01 . 1 . . . A 16 ALA HB2 . 19212 1 91 . 1 1 24 24 ALA HB3 H 1 1.546 0.01 . 1 . . . A 16 ALA HB3 . 19212 1 92 . 1 1 24 24 ALA N N 15 130.92 0.1 . 1 . . . A 16 ALA N . 19212 1 93 . 1 1 25 25 ALA H H 1 8.588 0.01 . 1 . . . A 17 ALA H . 19212 1 94 . 1 1 25 25 ALA HA H 1 4.361 0.01 . 1 . . . A 17 ALA HA . 19212 1 95 . 1 1 25 25 ALA HB1 H 1 1.544 0.01 . 1 . . . A 17 ALA HB1 . 19212 1 96 . 1 1 25 25 ALA HB2 H 1 1.544 0.01 . 1 . . . A 17 ALA HB2 . 19212 1 97 . 1 1 25 25 ALA HB3 H 1 1.544 0.01 . 1 . . . A 17 ALA HB3 . 19212 1 98 . 1 1 25 25 ALA N N 15 117.732 0.1 . 1 . . . A 17 ALA N . 19212 1 99 . 1 1 26 26 THR H H 1 7.66 0.01 . 1 . . . A 18 THR H . 19212 1 100 . 1 1 26 26 THR HA H 1 4.445 0.01 . 1 . . . A 18 THR HA . 19212 1 101 . 1 1 26 26 THR HB H 1 4.34 0.01 . 1 . . . A 18 THR HB . 19212 1 102 . 1 1 26 26 THR HG21 H 1 1.198 0.01 . 1 . . . A 18 THR HG21 . 19212 1 103 . 1 1 26 26 THR HG22 H 1 1.198 0.01 . 1 . . . A 18 THR HG22 . 19212 1 104 . 1 1 26 26 THR HG23 H 1 1.198 0.01 . 1 . . . A 18 THR HG23 . 19212 1 105 . 1 1 26 26 THR N N 15 105.299 0.1 . 1 . . . A 18 THR N . 19212 1 106 . 1 1 27 27 CYS H H 1 8.52 0.01 . 1 . . . A 19 CYS H . 19212 1 107 . 1 1 27 27 CYS HA H 1 4.642 0.01 . 1 . . . A 19 CYS HA . 19212 1 108 . 1 1 27 27 CYS HB2 H 1 3.323 0.01 . 2 . . . A 19 CYS HB2 . 19212 1 109 . 1 1 27 27 CYS HB3 H 1 3.543 0.01 . 2 . . . A 19 CYS HB3 . 19212 1 110 . 1 1 27 27 CYS N N 15 119.038 0.1 . 1 . . . A 19 CYS N . 19212 1 111 . 1 1 28 28 LYS H H 1 7.878 0.01 . 1 . . . A 20 LYS H . 19212 1 112 . 1 1 28 28 LYS HA H 1 4.945 0.01 . 1 . . . A 20 LYS HA . 19212 1 113 . 1 1 28 28 LYS HB2 H 1 1.536 0.01 . 2 . . . A 20 LYS HB2 . 19212 1 114 . 1 1 28 28 LYS HB3 H 1 1.984 0.01 . 2 . . . A 20 LYS HB3 . 19212 1 115 . 1 1 28 28 LYS HD2 H 1 1.675 0.01 . 1 . . . A 20 LYS HD2 . 19212 1 116 . 1 1 28 28 LYS HD3 H 1 1.675 0.01 . 1 . . . A 20 LYS HD3 . 19212 1 117 . 1 1 28 28 LYS N N 15 118.354 0.1 . 1 . . . A 20 LYS N . 19212 1 118 . 1 1 29 29 LEU H H 1 9.127 0.01 . 1 . . . A 21 LEU H . 19212 1 119 . 1 1 29 29 LEU HA H 1 4.285 0.01 . 1 . . . A 21 LEU HA . 19212 1 120 . 1 1 29 29 LEU HB2 H 1 1.424 0.01 . 1 . . . A 21 LEU HB2 . 19212 1 121 . 1 1 29 29 LEU HB3 H 1 1.424 0.01 . 1 . . . A 21 LEU HB3 . 19212 1 122 . 1 1 29 29 LEU HG H 1 1.681 0.01 . 1 . . . A 21 LEU HG . 19212 1 123 . 1 1 29 29 LEU HD11 H 1 0.632 0.01 . 2 . . . A 21 LEU HD11 . 19212 1 124 . 1 1 29 29 LEU HD12 H 1 0.632 0.01 . 2 . . . A 21 LEU HD12 . 19212 1 125 . 1 1 29 29 LEU HD13 H 1 0.632 0.01 . 2 . . . A 21 LEU HD13 . 19212 1 126 . 1 1 29 29 LEU HD21 H 1 0.519 0.01 . 2 . . . A 21 LEU HD21 . 19212 1 127 . 1 1 29 29 LEU HD22 H 1 0.519 0.01 . 2 . . . A 21 LEU HD22 . 19212 1 128 . 1 1 29 29 LEU HD23 H 1 0.519 0.01 . 2 . . . A 21 LEU HD23 . 19212 1 129 . 1 1 29 29 LEU N N 15 120.405 0.1 . 1 . . . A 21 LEU N . 19212 1 130 . 1 1 30 30 ARG H H 1 8.403 0.01 . 1 . . . A 22 ARG H . 19212 1 131 . 1 1 30 30 ARG HA H 1 4.448 0.01 . 1 . . . A 22 ARG HA . 19212 1 132 . 1 1 30 30 ARG HB2 H 1 1.627 0.01 . 2 . . . A 22 ARG HB2 . 19212 1 133 . 1 1 30 30 ARG HB3 H 1 1.719 0.01 . 2 . . . A 22 ARG HB3 . 19212 1 134 . 1 1 30 30 ARG HD2 H 1 3.172 0.01 . 2 . . . A 22 ARG HD2 . 19212 1 135 . 1 1 30 30 ARG HD3 H 1 3.249 0.01 . 2 . . . A 22 ARG HD3 . 19212 1 136 . 1 1 30 30 ARG HE H 1 6.925 0.01 . 1 . . . A 22 ARG HE . 19212 1 137 . 1 1 30 30 ARG N N 15 122.457 0.1 . 1 . . . A 22 ARG N . 19212 1 138 . 1 1 31 31 PRO HA H 1 4.389 0.01 . 1 . . . A 23 PRO HA . 19212 1 139 . 1 1 31 31 PRO HB2 H 1 2.378 0.01 . 2 . . . A 23 PRO HB2 . 19212 1 140 . 1 1 31 31 PRO HB3 H 1 1.921 0.01 . 2 . . . A 23 PRO HB3 . 19212 1 141 . 1 1 31 31 PRO HG2 H 1 2.091 0.01 . 1 . . . A 23 PRO HG2 . 19212 1 142 . 1 1 31 31 PRO HG3 H 1 2.091 0.01 . 1 . . . A 23 PRO HG3 . 19212 1 143 . 1 1 32 32 GLY H H 1 8.752 0.01 . 1 . . . A 24 GLY H . 19212 1 144 . 1 1 32 32 GLY HA2 H 1 3.664 0.01 . 2 . . . A 24 GLY HA2 . 19212 1 145 . 1 1 32 32 GLY HA3 H 1 4.295 0.01 . 2 . . . A 24 GLY HA3 . 19212 1 146 . 1 1 32 32 GLY N N 15 113.629 0.1 . 1 . . . A 24 GLY N . 19212 1 147 . 1 1 33 33 ALA H H 1 7.857 0.01 . 1 . . . A 25 ALA H . 19212 1 148 . 1 1 33 33 ALA HA H 1 4.54 0.01 . 1 . . . A 25 ALA HA . 19212 1 149 . 1 1 33 33 ALA HB1 H 1 1.621 0.01 . 1 . . . A 25 ALA HB1 . 19212 1 150 . 1 1 33 33 ALA HB2 H 1 1.621 0.01 . 1 . . . A 25 ALA HB2 . 19212 1 151 . 1 1 33 33 ALA HB3 H 1 1.621 0.01 . 1 . . . A 25 ALA HB3 . 19212 1 152 . 1 1 33 33 ALA N N 15 123.389 0.1 . 1 . . . A 25 ALA N . 19212 1 153 . 1 1 34 34 GLN H H 1 8.745 0.01 . 1 . . . A 26 GLN H . 19212 1 154 . 1 1 34 34 GLN HA H 1 4.113 0.01 . 1 . . . A 26 GLN HA . 19212 1 155 . 1 1 34 34 GLN HB2 H 1 2.374 0.01 . 2 . . . A 26 GLN HB2 . 19212 1 156 . 1 1 34 34 GLN HB3 H 1 1.236 0.01 . 2 . . . A 26 GLN HB3 . 19212 1 157 . 1 1 34 34 GLN HG2 H 1 2.056 0.01 . 2 . . . A 26 GLN HG2 . 19212 1 158 . 1 1 34 34 GLN HG3 H 1 2.168 0.01 . 2 . . . A 26 GLN HG3 . 19212 1 159 . 1 1 34 34 GLN HE21 H 1 7.717 0.01 . 2 . . . A 26 GLN HE21 . 19212 1 160 . 1 1 34 34 GLN HE22 H 1 6.988 0.01 . 2 . . . A 26 GLN HE22 . 19212 1 161 . 1 1 34 34 GLN N N 15 117.396 0.1 . 1 . . . A 26 GLN N . 19212 1 162 . 1 1 34 34 GLN NE2 N 15 113.26 0.1 . 1 . . . A 26 GLN NE2 . 19212 1 163 . 1 1 35 35 CYS H H 1 7.721 0.01 . 1 . . . A 27 CYS H . 19212 1 164 . 1 1 35 35 CYS HA H 1 4.555 0.01 . 1 . . . A 27 CYS HA . 19212 1 165 . 1 1 35 35 CYS HB2 H 1 3.153 0.01 . 2 . . . A 27 CYS HB2 . 19212 1 166 . 1 1 35 35 CYS HB3 H 1 3.287 0.01 . 2 . . . A 27 CYS HB3 . 19212 1 167 . 1 1 35 35 CYS N N 15 113.256 0.1 . 1 . . . A 27 CYS N . 19212 1 168 . 1 1 36 36 GLY H H 1 9.086 0.01 . 1 . . . A 28 GLY H . 19212 1 169 . 1 1 36 36 GLY HA2 H 1 3.574 0.01 . 1 . . . A 28 GLY HA2 . 19212 1 170 . 1 1 36 36 GLY HA3 H 1 4.446 0.01 . 1 . . . A 28 GLY HA3 . 19212 1 171 . 1 1 36 36 GLY N N 15 104.864 0.1 . 1 . . . A 28 GLY N . 19212 1 172 . 1 1 37 37 GLU H H 1 7.762 0.01 . 1 . . . A 29 GLU H . 19212 1 173 . 1 1 37 37 GLU HA H 1 4.782 0.01 . 1 . . . A 29 GLU HA . 19212 1 174 . 1 1 37 37 GLU HB2 H 1 1.981 0.01 . 2 . . . A 29 GLU HB2 . 19212 1 175 . 1 1 37 37 GLU HB3 H 1 2.311 0.01 . 2 . . . A 29 GLU HB3 . 19212 1 176 . 1 1 37 37 GLU HG2 H 1 2.171 0.01 . 2 . . . A 29 GLU HG2 . 19212 1 177 . 1 1 37 37 GLU HG3 H 1 2.26 0.01 . 2 . . . A 29 GLU HG3 . 19212 1 178 . 1 1 37 37 GLU N N 15 118.034 0.1 . 1 . . . A 29 GLU N . 19212 1 179 . 1 1 38 38 GLY H H 1 8.315 0.01 . 1 . . . A 30 GLY H . 19212 1 180 . 1 1 38 38 GLY HA2 H 1 3.925 0.01 . 2 . . . A 30 GLY HA2 . 19212 1 181 . 1 1 38 38 GLY HA3 H 1 4.915 0.01 . 2 . . . A 30 GLY HA3 . 19212 1 182 . 1 1 38 38 GLY N N 15 108.47 0.1 . 1 . . . A 30 GLY N . 19212 1 183 . 1 1 39 39 LEU H H 1 8.895 0.01 . 1 . . . A 31 LEU H . 19212 1 184 . 1 1 39 39 LEU HA H 1 4.354 0.01 . 1 . . . A 31 LEU HA . 19212 1 185 . 1 1 39 39 LEU HB2 H 1 1.741 0.01 . 2 . . . A 31 LEU HB2 . 19212 1 186 . 1 1 39 39 LEU HB3 H 1 1.829 0.01 . 2 . . . A 31 LEU HB3 . 19212 1 187 . 1 1 39 39 LEU HG H 1 1.987 0.01 . 1 . . . A 31 LEU HG . 19212 1 188 . 1 1 39 39 LEU HD11 H 1 1.142 0.01 . 1 . . . A 31 LEU HD11 . 19212 1 189 . 1 1 39 39 LEU HD12 H 1 1.142 0.01 . 1 . . . A 31 LEU HD12 . 19212 1 190 . 1 1 39 39 LEU HD13 H 1 1.142 0.01 . 1 . . . A 31 LEU HD13 . 19212 1 191 . 1 1 39 39 LEU HD21 H 1 1.142 0.01 . 1 . . . A 31 LEU HD21 . 19212 1 192 . 1 1 39 39 LEU HD22 H 1 1.142 0.01 . 1 . . . A 31 LEU HD22 . 19212 1 193 . 1 1 39 39 LEU HD23 H 1 1.142 0.01 . 1 . . . A 31 LEU HD23 . 19212 1 194 . 1 1 39 39 LEU N N 15 120.903 0.1 . 1 . . . A 31 LEU N . 19212 1 195 . 1 1 40 40 CYS H H 1 8.376 0.01 . 1 . . . A 32 CYS H . 19212 1 196 . 1 1 40 40 CYS HA H 1 5.108 0.01 . 1 . . . A 32 CYS HA . 19212 1 197 . 1 1 40 40 CYS HB2 H 1 2.509 0.01 . 2 . . . A 32 CYS HB2 . 19212 1 198 . 1 1 40 40 CYS HB3 H 1 3.894 0.01 . 2 . . . A 32 CYS HB3 . 19212 1 199 . 1 1 40 40 CYS N N 15 114.873 0.1 . 1 . . . A 32 CYS N . 19212 1 200 . 1 1 41 41 CYS H H 1 7.291 0.01 . 1 . . . A 33 CYS H . 19212 1 201 . 1 1 41 41 CYS HA H 1 5.291 0.01 . 1 . . . A 33 CYS HA . 19212 1 202 . 1 1 41 41 CYS HB2 H 1 2.56 0.01 . 2 . . . A 33 CYS HB2 . 19212 1 203 . 1 1 41 41 CYS HB3 H 1 2.994 0.01 . 2 . . . A 33 CYS HB3 . 19212 1 204 . 1 1 41 41 CYS N N 15 121.151 0.1 . 1 . . . A 33 CYS N . 19212 1 205 . 1 1 42 42 GLU H H 1 9.652 0.01 . 1 . . . A 34 GLU H . 19212 1 206 . 1 1 42 42 GLU HA H 1 4.682 0.01 . 1 . . . A 34 GLU HA . 19212 1 207 . 1 1 42 42 GLU HB2 H 1 1.911 0.01 . 2 . . . A 34 GLU HB2 . 19212 1 208 . 1 1 42 42 GLU HB3 H 1 2.055 0.01 . 2 . . . A 34 GLU HB3 . 19212 1 209 . 1 1 42 42 GLU HG2 H 1 2.228 0.01 . 1 . . . A 34 GLU HG2 . 19212 1 210 . 1 1 42 42 GLU HG3 H 1 2.228 0.01 . 1 . . . A 34 GLU HG3 . 19212 1 211 . 1 1 42 42 GLU N N 15 128.487 0.1 . 1 . . . A 34 GLU N . 19212 1 212 . 1 1 43 43 GLN H H 1 9.373 0.01 . 1 . . . A 35 GLN H . 19212 1 213 . 1 1 43 43 GLN HA H 1 3.999 0.01 . 1 . . . A 35 GLN HA . 19212 1 214 . 1 1 43 43 GLN HB2 H 1 2.128 0.01 . 2 . . . A 35 GLN HB2 . 19212 1 215 . 1 1 43 43 GLN HB3 H 1 2.399 0.01 . 2 . . . A 35 GLN HB3 . 19212 1 216 . 1 1 43 43 GLN HG2 H 1 2.241 0.01 . 1 . . . A 35 GLN HG2 . 19212 1 217 . 1 1 43 43 GLN HG3 H 1 2.241 0.01 . 1 . . . A 35 GLN HG3 . 19212 1 218 . 1 1 43 43 GLN N N 15 125.441 0.1 . 1 . . . A 35 GLN N . 19212 1 219 . 1 1 43 43 GLN NE2 N 15 116.264 0.1 . 1 . . . A 35 GLN NE2 . 19212 1 220 . 1 1 44 44 CYS H H 1 8.41 0.01 . 1 . . . A 36 CYS H . 19212 1 221 . 1 1 44 44 CYS HA H 1 4.801 0.01 . 1 . . . A 36 CYS HA . 19212 1 222 . 1 1 44 44 CYS HB2 H 1 3.372 0.01 . 2 . . . A 36 CYS HB2 . 19212 1 223 . 1 1 44 44 CYS HB3 H 1 3.763 0.01 . 2 . . . A 36 CYS HB3 . 19212 1 224 . 1 1 44 44 CYS N N 15 105.424 0.1 . 1 . . . A 36 CYS N . 19212 1 225 . 1 1 45 45 LYS H H 1 7.939 0.01 . 1 . . . A 37 LYS H . 19212 1 226 . 1 1 45 45 LYS HA H 1 4.703 0.01 . 1 . . . A 37 LYS HA . 19212 1 227 . 1 1 45 45 LYS HB2 H 1 1.79 0.01 . 2 . . . A 37 LYS HB2 . 19212 1 228 . 1 1 45 45 LYS HB3 H 1 1.88 0.01 . 2 . . . A 37 LYS HB3 . 19212 1 229 . 1 1 45 45 LYS HG2 H 1 1.54 0.01 . 2 . . . A 37 LYS HG2 . 19212 1 230 . 1 1 45 45 LYS HG3 H 1 1.46 0.01 . 2 . . . A 37 LYS HG3 . 19212 1 231 . 1 1 45 45 LYS HD2 H 1 1.64 0.01 . 1 . . . A 37 LYS HD2 . 19212 1 232 . 1 1 45 45 LYS HD3 H 1 1.64 0.01 . 1 . . . A 37 LYS HD3 . 19212 1 233 . 1 1 45 45 LYS HE2 H 1 3.039 0.01 . 1 . . . A 37 LYS HE2 . 19212 1 234 . 1 1 45 45 LYS HE3 H 1 3.039 0.01 . 1 . . . A 37 LYS HE3 . 19212 1 235 . 1 1 45 45 LYS N N 15 120.965 0.1 . 1 . . . A 37 LYS N . 19212 1 236 . 1 1 46 46 PHE H H 1 8.192 0.01 . 1 . . . A 38 PHE H . 19212 1 237 . 1 1 46 46 PHE HA H 1 5.141 0.01 . 1 . . . A 38 PHE HA . 19212 1 238 . 1 1 46 46 PHE HB2 H 1 2.724 0.01 . 2 . . . A 38 PHE HB2 . 19212 1 239 . 1 1 46 46 PHE HB3 H 1 3.05 0.01 . 2 . . . A 38 PHE HB3 . 19212 1 240 . 1 1 46 46 PHE HD1 H 1 7.029 0.01 . 1 . . . A 38 PHE HD1 . 19212 1 241 . 1 1 46 46 PHE HD2 H 1 7.029 0.01 . 1 . . . A 38 PHE HD2 . 19212 1 242 . 1 1 46 46 PHE HE1 H 1 7.261 0.01 . 1 . . . A 38 PHE HE1 . 19212 1 243 . 1 1 46 46 PHE HE2 H 1 7.261 0.01 . 1 . . . A 38 PHE HE2 . 19212 1 244 . 1 1 46 46 PHE N N 15 119.722 0.1 . 1 . . . A 38 PHE N . 19212 1 245 . 1 1 47 47 SER H H 1 8.963 0.01 . 1 . . . A 39 SER H . 19212 1 246 . 1 1 47 47 SER HA H 1 4.274 0.01 . 1 . . . A 39 SER HA . 19212 1 247 . 1 1 47 47 SER HB2 H 1 3.765 0.01 . 2 . . . A 39 SER HB2 . 19212 1 248 . 1 1 47 47 SER HB3 H 1 3.932 0.01 . 2 . . . A 39 SER HB3 . 19212 1 249 . 1 1 47 47 SER N N 15 121.524 0.1 . 1 . . . A 39 SER N . 19212 1 250 . 1 1 48 48 ARG H H 1 8.485 0.01 . 1 . . . A 40 ARG H . 19212 1 251 . 1 1 48 48 ARG HA H 1 4.101 0.01 . 1 . . . A 40 ARG HA . 19212 1 252 . 1 1 48 48 ARG HB2 H 1 1.82 0.01 . 1 . . . A 40 ARG HB2 . 19212 1 253 . 1 1 48 48 ARG HB3 H 1 1.82 0.01 . 1 . . . A 40 ARG HB3 . 19212 1 254 . 1 1 48 48 ARG HG2 H 1 1.688 0.01 . 1 . . . A 40 ARG HG2 . 19212 1 255 . 1 1 48 48 ARG HG3 H 1 1.688 0.01 . 1 . . . A 40 ARG HG3 . 19212 1 256 . 1 1 48 48 ARG HD2 H 1 3.269 0.01 . 1 . . . A 40 ARG HD2 . 19212 1 257 . 1 1 48 48 ARG HD3 H 1 3.269 0.01 . 1 . . . A 40 ARG HD3 . 19212 1 258 . 1 1 48 48 ARG N N 15 121.711 0.1 . 1 . . . A 40 ARG N . 19212 1 259 . 1 1 49 49 ALA H H 1 8.417 0.01 . 1 . . . A 41 ALA H . 19212 1 260 . 1 1 49 49 ALA HA H 1 3.724 0.01 . 1 . . . A 41 ALA HA . 19212 1 261 . 1 1 49 49 ALA HB1 H 1 1.298 0.01 . 1 . . . A 41 ALA HB1 . 19212 1 262 . 1 1 49 49 ALA HB2 H 1 1.298 0.01 . 1 . . . A 41 ALA HB2 . 19212 1 263 . 1 1 49 49 ALA HB3 H 1 1.298 0.01 . 1 . . . A 41 ALA HB3 . 19212 1 264 . 1 1 49 49 ALA N N 15 123.576 0.1 . 1 . . . A 41 ALA N . 19212 1 265 . 1 1 50 50 GLY H H 1 8.52 0.01 . 1 . . . A 42 GLY H . 19212 1 266 . 1 1 50 50 GLY HA2 H 1 3.587 0.01 . 2 . . . A 42 GLY HA2 . 19212 1 267 . 1 1 50 50 GLY HA3 H 1 4.486 0.01 . 2 . . . A 42 GLY HA3 . 19212 1 268 . 1 1 50 50 GLY N N 15 110.397 0.1 . 1 . . . A 42 GLY N . 19212 1 269 . 1 1 51 51 LYS H H 1 7.441 0.01 . 1 . . . A 43 LYS H . 19212 1 270 . 1 1 51 51 LYS HA H 1 4.149 0.01 . 1 . . . A 43 LYS HA . 19212 1 271 . 1 1 51 51 LYS HB2 H 1 1.87 0.01 . 1 . . . A 43 LYS HB2 . 19212 1 272 . 1 1 51 51 LYS HB3 H 1 1.87 0.01 . 1 . . . A 43 LYS HB3 . 19212 1 273 . 1 1 51 51 LYS HG2 H 1 1.415 0.01 . 2 . . . A 43 LYS HG2 . 19212 1 274 . 1 1 51 51 LYS HG3 H 1 1.529 0.01 . 2 . . . A 43 LYS HG3 . 19212 1 275 . 1 1 51 51 LYS HD2 H 1 1.697 0.01 . 1 . . . A 43 LYS HD2 . 19212 1 276 . 1 1 51 51 LYS HD3 H 1 1.697 0.01 . 1 . . . A 43 LYS HD3 . 19212 1 277 . 1 1 51 51 LYS HE2 H 1 3.117 0.01 . 1 . . . A 43 LYS HE2 . 19212 1 278 . 1 1 51 51 LYS HE3 H 1 3.117 0.01 . 1 . . . A 43 LYS HE3 . 19212 1 279 . 1 1 51 51 LYS N N 15 122.643 0.1 . 1 . . . A 43 LYS N . 19212 1 280 . 1 1 52 52 ILE H H 1 8.793 0.01 . 1 . . . A 44 ILE H . 19212 1 281 . 1 1 52 52 ILE HA H 1 4.122 0.01 . 1 . . . A 44 ILE HA . 19212 1 282 . 1 1 52 52 ILE HB H 1 1.82 0.01 . 1 . . . A 44 ILE HB . 19212 1 283 . 1 1 52 52 ILE HG21 H 1 1.022 0.01 . 1 . . . A 44 ILE HG21 . 19212 1 284 . 1 1 52 52 ILE HG22 H 1 1.022 0.01 . 1 . . . A 44 ILE HG22 . 19212 1 285 . 1 1 52 52 ILE HG23 H 1 1.022 0.01 . 1 . . . A 44 ILE HG23 . 19212 1 286 . 1 1 52 52 ILE HD11 H 1 0.951 0.01 . 1 . . . A 44 ILE HD11 . 19212 1 287 . 1 1 52 52 ILE HD12 H 1 0.951 0.01 . 1 . . . A 44 ILE HD12 . 19212 1 288 . 1 1 52 52 ILE HD13 H 1 0.951 0.01 . 1 . . . A 44 ILE HD13 . 19212 1 289 . 1 1 52 52 ILE N N 15 128.798 0.1 . 1 . . . A 44 ILE N . 19212 1 290 . 1 1 53 53 CYS H H 1 9.325 0.01 . 1 . . . A 45 CYS H . 19212 1 291 . 1 1 53 53 CYS HA H 1 5.172 0.01 . 1 . . . A 45 CYS HA . 19212 1 292 . 1 1 53 53 CYS HB2 H 1 3.012 0.01 . 1 . . . A 45 CYS HB2 . 19212 1 293 . 1 1 53 53 CYS HB3 H 1 3.157 0.01 . 1 . . . A 45 CYS HB3 . 19212 1 294 . 1 1 53 53 CYS N N 15 123.7 0.1 . 1 . . . A 45 CYS N . 19212 1 295 . 1 1 54 54 ARG H H 1 7.475 0.01 . 1 . . . A 46 ARG H . 19212 1 296 . 1 1 54 54 ARG HA H 1 4.442 0.01 . 1 . . . A 46 ARG HA . 19212 1 297 . 1 1 54 54 ARG HB2 H 1 2.051 0.01 . 2 . . . A 46 ARG HB2 . 19212 1 298 . 1 1 54 54 ARG HB3 H 1 2.051 0.01 . 2 . . . A 46 ARG HB3 . 19212 1 299 . 1 1 54 54 ARG HG2 H 1 1.539 0.01 . 1 . . . A 46 ARG HG2 . 19212 1 300 . 1 1 54 54 ARG HG3 H 1 1.755 0.01 . 1 . . . A 46 ARG HG3 . 19212 1 301 . 1 1 54 54 ARG HD2 H 1 3.378 0.01 . 2 . . . A 46 ARG HD2 . 19212 1 302 . 1 1 54 54 ARG HD3 H 1 3.378 0.01 . 2 . . . A 46 ARG HD3 . 19212 1 303 . 1 1 54 54 ARG N N 15 123.265 0.1 . 1 . . . A 46 ARG N . 19212 1 304 . 1 1 55 55 ILE H H 1 8.417 0.01 . 1 . . . A 47 ILE H . 19212 1 305 . 1 1 55 55 ILE HA H 1 4.254 0.01 . 1 . . . A 47 ILE HA . 19212 1 306 . 1 1 55 55 ILE HB H 1 1.78 0.01 . 1 . . . A 47 ILE HB . 19212 1 307 . 1 1 55 55 ILE HG12 H 1 1.2 0.01 . 1 . . . A 47 ILE HG12 . 19212 1 308 . 1 1 55 55 ILE HG13 H 1 1.523 0.01 . 1 . . . A 47 ILE HG13 . 19212 1 309 . 1 1 55 55 ILE HG21 H 1 0.981 0.01 . 1 . . . A 47 ILE HG21 . 19212 1 310 . 1 1 55 55 ILE HG22 H 1 0.981 0.01 . 1 . . . A 47 ILE HG22 . 19212 1 311 . 1 1 55 55 ILE HG23 H 1 0.981 0.01 . 1 . . . A 47 ILE HG23 . 19212 1 312 . 1 1 55 55 ILE HD11 H 1 0.887 0.01 . 1 . . . A 47 ILE HD11 . 19212 1 313 . 1 1 55 55 ILE HD12 H 1 0.887 0.01 . 1 . . . A 47 ILE HD12 . 19212 1 314 . 1 1 55 55 ILE HD13 H 1 0.887 0.01 . 1 . . . A 47 ILE HD13 . 19212 1 315 . 1 1 55 55 ILE N N 15 127.244 0.1 . 1 . . . A 47 ILE N . 19212 1 316 . 1 1 56 56 ALA H H 1 9.322 0.01 . 1 . . . A 48 ALA H . 19212 1 317 . 1 1 56 56 ALA HA H 1 4.245 0.01 . 1 . . . A 48 ALA HA . 19212 1 318 . 1 1 56 56 ALA HB1 H 1 1.197 0.01 . 1 . . . A 48 ALA HB1 . 19212 1 319 . 1 1 56 56 ALA HB2 H 1 1.197 0.01 . 1 . . . A 48 ALA HB2 . 19212 1 320 . 1 1 56 56 ALA HB3 H 1 1.197 0.01 . 1 . . . A 48 ALA HB3 . 19212 1 321 . 1 1 56 56 ALA N N 15 130.66 0.1 . 1 . . . A 48 ALA N . 19212 1 322 . 1 1 57 57 ARG H H 1 8.15 0.01 . 1 . . . A 49 ARG H . 19212 1 323 . 1 1 57 57 ARG HA H 1 4.407 0.01 . 1 . . . A 49 ARG HA . 19212 1 324 . 1 1 57 57 ARG HB2 H 1 1.813 0.01 . 2 . . . A 49 ARG HB2 . 19212 1 325 . 1 1 57 57 ARG HB3 H 1 1.988 0.01 . 2 . . . A 49 ARG HB3 . 19212 1 326 . 1 1 57 57 ARG HG2 H 1 1.713 0.01 . 1 . . . A 49 ARG HG2 . 19212 1 327 . 1 1 57 57 ARG HG3 H 1 1.713 0.01 . 1 . . . A 49 ARG HG3 . 19212 1 328 . 1 1 57 57 ARG HD2 H 1 3.237 0.01 . 2 . . . A 49 ARG HD2 . 19212 1 329 . 1 1 57 57 ARG HD3 H 1 3.237 0.01 . 2 . . . A 49 ARG HD3 . 19212 1 330 . 1 1 57 57 ARG N N 15 120.352 0.1 . 1 . . . A 49 ARG N . 19212 1 331 . 1 1 58 58 GLY H H 1 7.329 0.01 . 1 . . . A 50 GLY H . 19212 1 332 . 1 1 58 58 GLY HA2 H 1 3.733 0.01 . 2 . . . A 50 GLY HA2 . 19212 1 333 . 1 1 58 58 GLY HA3 H 1 4.383 0.01 . 2 . . . A 50 GLY HA3 . 19212 1 334 . 1 1 58 58 GLY N N 15 108.819 0.1 . 1 . . . A 50 GLY N . 19212 1 335 . 1 1 59 59 ASP H H 1 8.09 0.01 . 1 . . . A 51 ASP H . 19212 1 336 . 1 1 59 59 ASP HA H 1 4.561 0.01 . 1 . . . A 51 ASP HA . 19212 1 337 . 1 1 59 59 ASP HB2 H 1 2.456 0.01 . 2 . . . A 51 ASP HB2 . 19212 1 338 . 1 1 59 59 ASP HB3 H 1 2.639 0.01 . 2 . . . A 51 ASP HB3 . 19212 1 339 . 1 1 59 59 ASP N N 15 121.337 0.1 . 1 . . . A 51 ASP N . 19212 1 340 . 1 1 60 60 TRP H H 1 7.812 0.01 . 1 . . . A 52 TRP H . 19212 1 341 . 1 1 60 60 TRP HA H 1 4.64 0.01 . 1 . . . A 52 TRP HA . 19212 1 342 . 1 1 60 60 TRP HB2 H 1 3.256 0.01 . 2 . . . A 52 TRP HB2 . 19212 1 343 . 1 1 60 60 TRP HB3 H 1 3.405 0.01 . 2 . . . A 52 TRP HB3 . 19212 1 344 . 1 1 60 60 TRP HD1 H 1 7.389 0.01 . 1 . . . A 52 TRP HD1 . 19212 1 345 . 1 1 60 60 TRP HE1 H 1 10.186 0.01 . 1 . . . A 52 TRP HE1 . 19212 1 346 . 1 1 60 60 TRP HE3 H 1 7.548 0.01 . 1 . . . A 52 TRP HE3 . 19212 1 347 . 1 1 60 60 TRP HZ2 H 1 7.449 0.01 . 1 . . . A 52 TRP HZ2 . 19212 1 348 . 1 1 60 60 TRP HZ3 H 1 7.17 0.01 . 1 . . . A 52 TRP HZ3 . 19212 1 349 . 1 1 60 60 TRP HH2 H 1 7.179 0.01 . 1 . . . A 52 TRP HH2 . 19212 1 350 . 1 1 60 60 TRP N N 15 119.227 0.1 . 1 . . . A 52 TRP N . 19212 1 351 . 1 1 61 61 ASN H H 1 8.31 0.01 . 1 . . . A 53 ASN H . 19212 1 352 . 1 1 61 61 ASN HA H 1 4.75 0.01 . 1 . . . A 53 ASN HA . 19212 1 353 . 1 1 61 61 ASN HB2 H 1 2.723 0.01 . 2 . . . A 53 ASN HB2 . 19212 1 354 . 1 1 61 61 ASN HB3 H 1 2.887 0.01 . 2 . . . A 53 ASN HB3 . 19212 1 355 . 1 1 61 61 ASN HD21 H 1 6.92 0.01 . 2 . . . A 53 ASN HD21 . 19212 1 356 . 1 1 61 61 ASN HD22 H 1 7.49 0.01 . 2 . . . A 53 ASN HD22 . 19212 1 357 . 1 1 61 61 ASN N N 15 116.695 0.1 . 1 . . . A 53 ASN N . 19212 1 358 . 1 1 62 62 ASP H H 1 8.09 0.01 . 1 . . . A 54 ASP H . 19212 1 359 . 1 1 62 62 ASP HA H 1 4.819 0.01 . 1 . . . A 54 ASP HA . 19212 1 360 . 1 1 62 62 ASP HB2 H 1 2.38 0.01 . 2 . . . A 54 ASP HB2 . 19212 1 361 . 1 1 62 62 ASP HB3 H 1 2.963 0.01 . 2 . . . A 54 ASP HB3 . 19212 1 362 . 1 1 62 62 ASP N N 15 119.908 0.1 . 1 . . . A 54 ASP N . 19212 1 363 . 1 1 63 63 ASP H H 1 8.52 0.01 . 1 . . . A 55 ASP H . 19212 1 364 . 1 1 63 63 ASP HA H 1 5.023 0.01 . 1 . . . A 55 ASP HA . 19212 1 365 . 1 1 63 63 ASP HB2 H 1 2.614 0.01 . 2 . . . A 55 ASP HB2 . 19212 1 366 . 1 1 63 63 ASP HB3 H 1 3.09 0.01 . 2 . . . A 55 ASP HB3 . 19212 1 367 . 1 1 63 63 ASP N N 15 121.524 0.1 . 1 . . . A 55 ASP N . 19212 1 368 . 1 1 64 64 ARG H H 1 8.392 0.01 . 1 . . . A 56 ARG H . 19212 1 369 . 1 1 64 64 ARG HA H 1 5.291 0.01 . 1 . . . A 56 ARG HA . 19212 1 370 . 1 1 64 64 ARG HB2 H 1 1.504 0.01 . 1 . . . A 56 ARG HB2 . 19212 1 371 . 1 1 64 64 ARG HB3 H 1 1.504 0.01 . 1 . . . A 56 ARG HB3 . 19212 1 372 . 1 1 64 64 ARG HG2 H 1 1.365 0.01 . 1 . . . A 56 ARG HG2 . 19212 1 373 . 1 1 64 64 ARG HG3 H 1 1.365 0.01 . 1 . . . A 56 ARG HG3 . 19212 1 374 . 1 1 64 64 ARG HD2 H 1 3.105 0.01 . 2 . . . A 56 ARG HD2 . 19212 1 375 . 1 1 64 64 ARG HD3 H 1 3.209 0.01 . 2 . . . A 56 ARG HD3 . 19212 1 376 . 1 1 64 64 ARG N N 15 119.97 0.1 . 1 . . . A 56 ARG N . 19212 1 377 . 1 1 65 65 CYS H H 1 9.222 0.01 . 1 . . . A 57 CYS H . 19212 1 378 . 1 1 65 65 CYS HA H 1 4.856 0.01 . 1 . . . A 57 CYS HA . 19212 1 379 . 1 1 65 65 CYS HB2 H 1 2.685 0.01 . 2 . . . A 57 CYS HB2 . 19212 1 380 . 1 1 65 65 CYS HB3 H 1 3.871 0.01 . 2 . . . A 57 CYS HB3 . 19212 1 381 . 1 1 65 65 CYS N N 15 119.286 0.1 . 1 . . . A 57 CYS N . 19212 1 382 . 1 1 66 66 THR H H 1 10.048 0.01 . 1 . . . A 58 THR H . 19212 1 383 . 1 1 66 66 THR HA H 1 4.442 0.01 . 1 . . . A 58 THR HA . 19212 1 384 . 1 1 66 66 THR HB H 1 4.51 0.01 . 1 . . . A 58 THR HB . 19212 1 385 . 1 1 66 66 THR HG21 H 1 1.415 0.01 . 1 . . . A 58 THR HG21 . 19212 1 386 . 1 1 66 66 THR HG22 H 1 1.415 0.01 . 1 . . . A 58 THR HG22 . 19212 1 387 . 1 1 66 66 THR HG23 H 1 1.415 0.01 . 1 . . . A 58 THR HG23 . 19212 1 388 . 1 1 66 66 THR N N 15 113.194 0.1 . 1 . . . A 58 THR N . 19212 1 389 . 1 1 67 67 GLY H H 1 8.458 0.01 . 1 . . . A 59 GLY H . 19212 1 390 . 1 1 67 67 GLY HA2 H 1 4.46 0.01 . 1 . . . A 59 GLY HA2 . 19212 1 391 . 1 1 67 67 GLY HA3 H 1 4.46 0.01 . 1 . . . A 59 GLY HA3 . 19212 1 392 . 1 1 67 67 GLY N N 15 111.765 0.1 . 1 . . . A 59 GLY N . 19212 1 393 . 1 1 68 68 GLN H H 1 7.857 0.01 . 1 . . . A 60 GLN H . 19212 1 394 . 1 1 68 68 GLN HA H 1 4.298 0.01 . 1 . . . A 60 GLN HA . 19212 1 395 . 1 1 68 68 GLN HB2 H 1 1.692 0.01 . 2 . . . A 60 GLN HB2 . 19212 1 396 . 1 1 68 68 GLN HB3 H 1 2.215 0.01 . 2 . . . A 60 GLN HB3 . 19212 1 397 . 1 1 68 68 GLN N N 15 114.377 0.1 . 1 . . . A 60 GLN N . 19212 1 398 . 1 1 68 68 GLN NE2 N 15 114.811 0.1 . 1 . . . A 60 GLN NE2 . 19212 1 399 . 1 1 69 69 SER H H 1 6.54 0.01 . 1 . . . A 61 SER H . 19212 1 400 . 1 1 69 69 SER HA H 1 3.88 0.01 . 1 . . . A 61 SER HA . 19212 1 401 . 1 1 69 69 SER HB2 H 1 3.621 0.01 . 2 . . . A 61 SER HB2 . 19212 1 402 . 1 1 69 69 SER HB3 H 1 3.88 0.01 . 2 . . . A 61 SER HB3 . 19212 1 403 . 1 1 69 69 SER N N 15 110.77 0.1 . 1 . . . A 61 SER N . 19212 1 404 . 1 1 70 70 ALA H H 1 8.936 0.01 . 1 . . . A 62 ALA H . 19212 1 405 . 1 1 70 70 ALA HA H 1 4.435 0.01 . 1 . . . A 62 ALA HA . 19212 1 406 . 1 1 70 70 ALA HB1 H 1 1.827 0.01 . 1 . . . A 62 ALA HB1 . 19212 1 407 . 1 1 70 70 ALA HB2 H 1 1.827 0.01 . 1 . . . A 62 ALA HB2 . 19212 1 408 . 1 1 70 70 ALA HB3 H 1 1.827 0.01 . 1 . . . A 62 ALA HB3 . 19212 1 409 . 1 1 70 70 ALA N N 15 125.565 0.1 . 1 . . . A 62 ALA N . 19212 1 410 . 1 1 71 71 ASP H H 1 8.117 0.01 . 1 . . . A 63 ASP H . 19212 1 411 . 1 1 71 71 ASP HA H 1 4.895 0.01 . 1 . . . A 63 ASP HA . 19212 1 412 . 1 1 71 71 ASP HB2 H 1 2.543 0.01 . 2 . . . A 63 ASP HB2 . 19212 1 413 . 1 1 71 71 ASP HB3 H 1 2.671 0.01 . 2 . . . A 63 ASP HB3 . 19212 1 414 . 1 1 71 71 ASP N N 15 117.546 0.1 . 1 . . . A 63 ASP N . 19212 1 415 . 1 1 72 72 CYS H H 1 8.868 0.01 . 1 . . . A 64 CYS H . 19212 1 416 . 1 1 72 72 CYS HA H 1 5.441 0.01 . 1 . . . A 64 CYS HA . 19212 1 417 . 1 1 72 72 CYS HB2 H 1 2.762 0.01 . 2 . . . A 64 CYS HB2 . 19212 1 418 . 1 1 72 72 CYS HB3 H 1 3.101 0.01 . 2 . . . A 64 CYS HB3 . 19212 1 419 . 1 1 72 72 CYS N N 15 121.338 0.1 . 1 . . . A 64 CYS N . 19212 1 420 . 1 1 73 73 PRO HA H 1 4.361 0.01 . 1 . . . A 65 PRO HA . 19212 1 421 . 1 1 73 73 PRO HB2 H 1 2.19 0.01 . 2 . . . A 65 PRO HB2 . 19212 1 422 . 1 1 73 73 PRO HB3 H 1 1.822 0.01 . 2 . . . A 65 PRO HB3 . 19212 1 423 . 1 1 73 73 PRO HG2 H 1 1.961 0.01 . 2 . . . A 65 PRO HG2 . 19212 1 424 . 1 1 73 73 PRO HG3 H 1 2.092 0.01 . 2 . . . A 65 PRO HG3 . 19212 1 425 . 1 1 73 73 PRO HD2 H 1 3.692 0.01 . 2 . . . A 65 PRO HD2 . 19212 1 426 . 1 1 73 73 PRO HD3 H 1 4.027 0.01 . 2 . . . A 65 PRO HD3 . 19212 1 427 . 1 1 74 74 ARG H H 1 8.232 0.01 . 1 . . . A 66 ARG H . 19212 1 428 . 1 1 74 74 ARG HA H 1 4.386 0.01 . 1 . . . A 66 ARG HA . 19212 1 429 . 1 1 74 74 ARG HB2 H 1 1.615 0.01 . 2 . . . A 66 ARG HB2 . 19212 1 430 . 1 1 74 74 ARG HB3 H 1 1.732 0.01 . 2 . . . A 66 ARG HB3 . 19212 1 431 . 1 1 74 74 ARG HG2 H 1 1.524 0.01 . 1 . . . A 66 ARG HG2 . 19212 1 432 . 1 1 74 74 ARG HG3 H 1 1.524 0.01 . 1 . . . A 66 ARG HG3 . 19212 1 433 . 1 1 74 74 ARG HD2 H 1 3.125 0.01 . 1 . . . A 66 ARG HD2 . 19212 1 434 . 1 1 74 74 ARG HD3 H 1 3.125 0.01 . 1 . . . A 66 ARG HD3 . 19212 1 435 . 1 1 74 74 ARG N N 15 119.93 0.1 . 1 . . . A 66 ARG N . 19212 1 436 . 1 1 75 75 ASN H H 1 8.887 0.01 . 1 . . . A 67 ASN H . 19212 1 437 . 1 1 75 75 ASN HA H 1 4.784 0.01 . 1 . . . A 67 ASN HA . 19212 1 438 . 1 1 75 75 ASN HB2 H 1 2.621 0.01 . 2 . . . A 67 ASN HB2 . 19212 1 439 . 1 1 75 75 ASN HB3 H 1 2.742 0.01 . 2 . . . A 67 ASN HB3 . 19212 1 440 . 1 1 75 75 ASN HD21 H 1 6.588 0.01 . 2 . . . A 67 ASN HD21 . 19212 1 441 . 1 1 75 75 ASN HD22 H 1 7.92 0.01 . 2 . . . A 67 ASN HD22 . 19212 1 442 . 1 1 75 75 ASN N N 15 124.642 0.1 . 1 . . . A 67 ASN N . 19212 1 443 . 1 1 76 76 PRO HA H 1 4.313 0.01 . 1 . . . A 68 PRO HA . 19212 1 444 . 1 1 76 76 PRO HB2 H 1 2.114 0.01 . 2 . . . A 68 PRO HB2 . 19212 1 445 . 1 1 76 76 PRO HB3 H 1 1.877 0.01 . 2 . . . A 68 PRO HB3 . 19212 1 446 . 1 1 76 76 PRO HG2 H 1 1.672 0.01 . 2 . . . A 68 PRO HG2 . 19212 1 447 . 1 1 76 76 PRO HG3 H 1 1.672 0.01 . 2 . . . A 68 PRO HG3 . 19212 1 448 . 1 1 76 76 PRO HD2 H 1 3.538 0.01 . 2 . . . A 68 PRO HD2 . 19212 1 449 . 1 1 76 76 PRO HD3 H 1 3.753 0.01 . 2 . . . A 68 PRO HD3 . 19212 1 450 . 1 1 77 77 TRP H H 1 7.941 0.01 . 1 . . . A 69 TRP H . 19212 1 451 . 1 1 77 77 TRP HA H 1 4.554 0.01 . 1 . . . A 69 TRP HA . 19212 1 452 . 1 1 77 77 TRP HB2 H 1 2.934 0.01 . 2 . . . A 69 TRP HB2 . 19212 1 453 . 1 1 77 77 TRP HB3 H 1 3.049 0.01 . 2 . . . A 69 TRP HB3 . 19212 1 454 . 1 1 77 77 TRP HD1 H 1 7.126 0.01 . 1 . . . A 69 TRP HD1 . 19212 1 455 . 1 1 77 77 TRP HE1 H 1 10.076 0.01 . 1 . . . A 69 TRP HE1 . 19212 1 456 . 1 1 77 77 TRP HE3 H 1 7.529 0.01 . 1 . . . A 69 TRP HE3 . 19212 1 457 . 1 1 77 77 TRP HZ2 H 1 7.23 0.01 . 1 . . . A 69 TRP HZ2 . 19212 1 458 . 1 1 77 77 TRP HZ3 H 1 7.173 0.01 . 1 . . . A 69 TRP HZ3 . 19212 1 459 . 1 1 77 77 TRP HH2 H 1 7.386 0.01 . 1 . . . A 69 TRP HH2 . 19212 1 460 . 1 1 77 77 TRP N N 15 118.875 0.1 . 1 . . . A 69 TRP N . 19212 1 461 . 1 1 78 78 ASN H H 1 7.866 0.01 . 1 . . . A 70 ASN H . 19212 1 462 . 1 1 78 78 ASN HA H 1 4.707 0.01 . 1 . . . A 70 ASN HA . 19212 1 463 . 1 1 78 78 ASN HB2 H 1 2.505 0.01 . 2 . . . A 70 ASN HB2 . 19212 1 464 . 1 1 78 78 ASN HB3 H 1 2.616 0.01 . 2 . . . A 70 ASN HB3 . 19212 1 465 . 1 1 78 78 ASN HD21 H 1 6.917 0.01 . 2 . . . A 70 ASN HD21 . 19212 1 466 . 1 1 78 78 ASN HD22 H 1 7.597 0.01 . 2 . . . A 70 ASN HD22 . 19212 1 467 . 1 1 78 78 ASN N N 15 119.579 0.1 . 1 . . . A 70 ASN N . 19212 1 468 . 1 1 79 79 GLY H H 1 7.199 0.01 . 1 . . . A 71 GLY H . 19212 1 469 . 1 1 79 79 GLY HA2 H 1 3.611 0.01 . 2 . . . A 71 GLY HA2 . 19212 1 470 . 1 1 79 79 GLY HA3 H 1 3.611 0.01 . 2 . . . A 71 GLY HA3 . 19212 1 471 . 1 1 79 79 GLY N N 15 114.023 0.1 . 1 . . . A 71 GLY N . 19212 1 stop_ save_