data_4914 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4914 _Entry.Title ; Backbone 1H chemical shift assignments for vMIP-II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-12-12 _Entry.Accession_date 2000-12-12 _Entry.Last_release_date 2001-01-23 _Entry.Original_release_date 2001-01-23 _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 Matthew Crump . P. . 4914 2 Elena Elisseeva . . . 4914 3 Jiang-Hong Gong . . . 4914 4 Ian Clark-Lewis . . . 4914 5 Brian Sykes . D. . 4914 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4914 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 506 4914 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 . . 2001-01-23 2000-12-12 original author . 4914 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4914 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21099872 _Citation.DOI . _Citation.PubMed_ID 11165244 _Citation.Full_citation . _Citation.Title ; Structure/Function of Human Herpesvirus-8 MIP-II (1-71) and the Antagonist N-terminal Segment (1-10) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 489 _Citation.Journal_issue 2-3 _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 171 _Citation.Page_last 175 _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 Matthew Crump . P. . 4914 1 2 Elena Elisseeva . . . 4914 1 3 Jiang-Hong Gong . . . 4914 1 4 Ian Clark-Lewis . . . 4914 1 5 Brian Sykes . D. . 4914 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Anti-HIV 4914 1 chemokine 4914 1 CXCR4 4914 1 vMIP-II 4914 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_vMIP-II _Assembly.Sf_category assembly _Assembly.Sf_framecode system_vMIP-II _Assembly.Entry_ID 4914 _Assembly.ID 1 _Assembly.Name vMIP-II _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 disulfide bound' _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 nonomer 4914 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 'vMIP-II subunit 1 monomer' 1 $vMIP-II . . . native . . . . . 4914 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 11 11 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 4914 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . 4914 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1HFG . . . . . . 4914 1 yes PDB 1HFN . . . . . 'Cluster of 38 structures' 4914 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID vMIP-II abbreviation 4914 1 vMIP-II system 4914 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Chemokine receptor Inhibitor' 4914 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_vMIP-II _Entity.Sf_category entity _Entity.Sf_framecode vMIP-II _Entity.Entry_ID 4914 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name vMIP-II _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 ; LGASWHRPDKCCLGYQKRPL PQVLLSSWYPTSQLCSKPGV IFLTKRGRQVCADKSKDWVK KLMQQLPVTAR ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4852 . vMIP-II . . . . . 100.00 74 100.00 100.00 4.39e-43 . . . . 4914 1 2 no PDB 1CM9 . "Crystal Structure Of Viral Macrophage Inflammatory Protein-Ii" . . . . . 100.00 74 98.59 98.59 5.24e-42 . . . . 4914 1 3 no PDB 1HFG . "Nmr Solution Structure Of Vmip-Ii 1-71 From Kaposi's Sarcoma-Associated Herpesvirus (Minimized Average Structure)." . . . . . 100.00 71 100.00 100.00 4.18e-43 . . . . 4914 1 4 no PDB 1HFN . "Nmr Solution Structures Of Vmip-Ii 1-71 From Kaposi's Sarcoma-Associated Herpesvirus." . . . . . 100.00 71 100.00 100.00 4.18e-43 . . . . 4914 1 5 no PDB 1HHV . "Solution Structure Of Virus Chemokine Vmip-Ii" . . . . . 100.00 74 98.59 98.59 5.24e-42 . . . . 4914 1 6 no PDB 1VMP . "Structure Of The Anti-Hiv Chemokine Vmip-Ii" . . . . . 100.00 71 100.00 100.00 4.18e-43 . . . . 4914 1 7 no PDB 2FHT . "Crystal Structure Of Viral Macrophage Inflammatory Protein- Ii" . . . . . 100.00 71 100.00 100.00 4.18e-43 . . . . 4914 1 8 no PDB 2FJ2 . "Crystal Structure Of Viral Macrophage Inflammatory Protein- Ii" . . . . . 100.00 71 100.00 100.00 4.18e-43 . . . . 4914 1 9 no GB AAB61702 . "vMIP-1B [Human herpesvirus 8]" . . . . . 100.00 94 100.00 100.00 1.95e-43 . . . . 4914 1 10 no GB AAB62642 . "ORF K4 [Human herpesvirus 8]" . . . . . 100.00 94 100.00 100.00 1.95e-43 . . . . 4914 1 11 no GB AAC34941 . "unknown [Human herpesvirus 8]" . . . . . 100.00 94 100.00 100.00 1.95e-43 . . . . 4914 1 12 no GB AAC57093 . "ORF K4 [Human herpesvirus 8 type M]" . . . . . 100.00 94 100.00 100.00 1.95e-43 . . . . 4914 1 13 no GB ABD28861 . "K4 [Human herpesvirus 8]" . . . . . 100.00 94 100.00 100.00 1.95e-43 . . . . 4914 1 14 no REF YP_001129362 . "K4 [Human herpesvirus 8]" . . . . . 100.00 94 100.00 100.00 1.95e-43 . . . . 4914 1 15 no SP Q98157 . "RecName: Full=Viral macrophage inflammatory protein 2; AltName: Full=Viral macrophage inflammatory protein II; Short=vMIP-II; A" . . . . . 100.00 94 100.00 100.00 1.95e-43 . . . . 4914 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID vMIP-II abbreviation 4914 1 vMIP-II common 4914 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 . LEU . 4914 1 2 . GLY . 4914 1 3 . ALA . 4914 1 4 . SER . 4914 1 5 . TRP . 4914 1 6 . HIS . 4914 1 7 . ARG . 4914 1 8 . PRO . 4914 1 9 . ASP . 4914 1 10 . LYS . 4914 1 11 . CYS . 4914 1 12 . CYS . 4914 1 13 . LEU . 4914 1 14 . GLY . 4914 1 15 . TYR . 4914 1 16 . GLN . 4914 1 17 . LYS . 4914 1 18 . ARG . 4914 1 19 . PRO . 4914 1 20 . LEU . 4914 1 21 . PRO . 4914 1 22 . GLN . 4914 1 23 . VAL . 4914 1 24 . LEU . 4914 1 25 . LEU . 4914 1 26 . SER . 4914 1 27 . SER . 4914 1 28 . TRP . 4914 1 29 . TYR . 4914 1 30 . PRO . 4914 1 31 . THR . 4914 1 32 . SER . 4914 1 33 . GLN . 4914 1 34 . LEU . 4914 1 35 . CYS . 4914 1 36 . SER . 4914 1 37 . LYS . 4914 1 38 . PRO . 4914 1 39 . GLY . 4914 1 40 . VAL . 4914 1 41 . ILE . 4914 1 42 . PHE . 4914 1 43 . LEU . 4914 1 44 . THR . 4914 1 45 . LYS . 4914 1 46 . ARG . 4914 1 47 . GLY . 4914 1 48 . ARG . 4914 1 49 . GLN . 4914 1 50 . VAL . 4914 1 51 . CYS . 4914 1 52 . ALA . 4914 1 53 . ASP . 4914 1 54 . LYS . 4914 1 55 . SER . 4914 1 56 . LYS . 4914 1 57 . ASP . 4914 1 58 . TRP . 4914 1 59 . VAL . 4914 1 60 . LYS . 4914 1 61 . LYS . 4914 1 62 . LEU . 4914 1 63 . MET . 4914 1 64 . GLN . 4914 1 65 . GLN . 4914 1 66 . LEU . 4914 1 67 . PRO . 4914 1 68 . VAL . 4914 1 69 . THR . 4914 1 70 . ALA . 4914 1 71 . ARG . 4914 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 . LEU 1 1 4914 1 . GLY 2 2 4914 1 . ALA 3 3 4914 1 . SER 4 4 4914 1 . TRP 5 5 4914 1 . HIS 6 6 4914 1 . ARG 7 7 4914 1 . PRO 8 8 4914 1 . ASP 9 9 4914 1 . LYS 10 10 4914 1 . CYS 11 11 4914 1 . CYS 12 12 4914 1 . LEU 13 13 4914 1 . GLY 14 14 4914 1 . TYR 15 15 4914 1 . GLN 16 16 4914 1 . LYS 17 17 4914 1 . ARG 18 18 4914 1 . PRO 19 19 4914 1 . LEU 20 20 4914 1 . PRO 21 21 4914 1 . GLN 22 22 4914 1 . VAL 23 23 4914 1 . LEU 24 24 4914 1 . LEU 25 25 4914 1 . SER 26 26 4914 1 . SER 27 27 4914 1 . TRP 28 28 4914 1 . TYR 29 29 4914 1 . PRO 30 30 4914 1 . THR 31 31 4914 1 . SER 32 32 4914 1 . GLN 33 33 4914 1 . LEU 34 34 4914 1 . CYS 35 35 4914 1 . SER 36 36 4914 1 . LYS 37 37 4914 1 . PRO 38 38 4914 1 . GLY 39 39 4914 1 . VAL 40 40 4914 1 . ILE 41 41 4914 1 . PHE 42 42 4914 1 . LEU 43 43 4914 1 . THR 44 44 4914 1 . LYS 45 45 4914 1 . ARG 46 46 4914 1 . GLY 47 47 4914 1 . ARG 48 48 4914 1 . GLN 49 49 4914 1 . VAL 50 50 4914 1 . CYS 51 51 4914 1 . ALA 52 52 4914 1 . ASP 53 53 4914 1 . LYS 54 54 4914 1 . SER 55 55 4914 1 . LYS 56 56 4914 1 . ASP 57 57 4914 1 . TRP 58 58 4914 1 . VAL 59 59 4914 1 . LYS 60 60 4914 1 . LYS 61 61 4914 1 . LEU 62 62 4914 1 . MET 63 63 4914 1 . GLN 64 64 4914 1 . GLN 65 65 4914 1 . LEU 66 66 4914 1 . PRO 67 67 4914 1 . VAL 68 68 4914 1 . THR 69 69 4914 1 . ALA 70 70 4914 1 . ARG 71 71 4914 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 4914 _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 $vMIP-II . . . . Herpesvirus 'HHV-8 (Kapsoi's sarcoma-associated herpesvirus)' . . Viruses . Herpesvirus . . . . . . . . . . . . . . . . . . . . . . 4914 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 4914 _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 $vMIP-II . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4914 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 4914 _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 vMIP-II . . . 1 $vMIP-II . . . . . mM . . . . 4914 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4914 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5 0.2 n/a 4914 1 temperature 303 1 K 4914 1 stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4914 _Software.ID 1 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Automated peak assignment with model chemokine structures.' 4914 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4914 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4914 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer3 _NMR_spectrometer.Entry_ID 4914 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4914 _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_spectrometer1 Varian Unity . 600 . . . 4914 1 2 NMR_spectrometer2 Varian Inova . 500 . . . 4914 1 3 NMR_spectrometer3 Varian Inova . 600 . . . 4914 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 4914 _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 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4914 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4914 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4914 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 4914 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 4914 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 4914 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 4914 _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 0.00 internal direct . internal . . . . . . . . 4914 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_CSR_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CSR_1 _Assigned_chem_shift_list.Entry_ID 4914 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4914 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY HA2 H 1 4.00 0.02 . 1 . . . . . . . . 4914 1 2 . 1 1 2 2 GLY HA3 H 1 4.00 0.02 . 1 . . . . . . . . 4914 1 3 . 1 1 3 3 ALA H H 1 8.32 0.02 . 1 . . . . . . . . 4914 1 4 . 1 1 3 3 ALA HA H 1 4.31 0.02 . 1 . . . . . . . . 4914 1 5 . 1 1 3 3 ALA HB1 H 1 1.30 0.02 . 1 . . . . . . . . 4914 1 6 . 1 1 3 3 ALA HB2 H 1 1.30 0.02 . 1 . . . . . . . . 4914 1 7 . 1 1 3 3 ALA HB3 H 1 1.30 0.02 . 1 . . . . . . . . 4914 1 8 . 1 1 4 4 SER H H 1 8.28 0.02 . 1 . . . . . . . . 4914 1 9 . 1 1 4 4 SER HA H 1 4.41 0.02 . 1 . . . . . . . . 4914 1 10 . 1 1 4 4 SER HB2 H 1 3.81 0.02 . 1 . . . . . . . . 4914 1 11 . 1 1 4 4 SER HB3 H 1 3.81 0.02 . 1 . . . . . . . . 4914 1 12 . 1 1 5 5 TRP H H 1 8.02 0.02 . 1 . . . . . . . . 4914 1 13 . 1 1 5 5 TRP HA H 1 4.61 0.02 . 1 . . . . . . . . 4914 1 14 . 1 1 5 5 TRP HB2 H 1 3.21 0.02 . 1 . . . . . . . . 4914 1 15 . 1 1 5 5 TRP HB3 H 1 3.21 0.02 . 1 . . . . . . . . 4914 1 16 . 1 1 5 5 TRP HD1 H 1 7.22 0.02 . 1 . . . . . . . . 4914 1 17 . 1 1 5 5 TRP HE1 H 1 10.08 0.02 . 1 . . . . . . . . 4914 1 18 . 1 1 5 5 TRP HE3 H 1 7.52 0.02 . 1 . . . . . . . . 4914 1 19 . 1 1 5 5 TRP HZ2 H 1 7.43 0.02 . 1 . . . . . . . . 4914 1 20 . 1 1 5 5 TRP HZ3 H 1 7.00 0.02 . 1 . . . . . . . . 4914 1 21 . 1 1 5 5 TRP HH2 H 1 7.16 0.02 . 1 . . . . . . . . 4914 1 22 . 1 1 6 6 HIS H H 1 7.97 0.02 . 1 . . . . . . . . 4914 1 23 . 1 1 6 6 HIS HA H 1 4.46 0.02 . 1 . . . . . . . . 4914 1 24 . 1 1 6 6 HIS HB2 H 1 2.88 0.02 . 2 . . . . . . . . 4914 1 25 . 1 1 6 6 HIS HB3 H 1 3.02 0.02 . 2 . . . . . . . . 4914 1 26 . 1 1 6 6 HIS HD2 H 1 7.00 0.02 . 1 . . . . . . . . 4914 1 27 . 1 1 6 6 HIS HE1 H 1 8.37 0.02 . 1 . . . . . . . . 4914 1 28 . 1 1 7 7 ARG H H 1 8.09 0.02 . 1 . . . . . . . . 4914 1 29 . 1 1 7 7 ARG HA H 1 4.24 0.02 . 1 . . . . . . . . 4914 1 30 . 1 1 7 7 ARG HB2 H 1 1.59 0.02 . 2 . . . . . . . . 4914 1 31 . 1 1 7 7 ARG HB3 H 1 1.71 0.02 . 2 . . . . . . . . 4914 1 32 . 1 1 7 7 ARG HG2 H 1 1.41 0.02 . 3 . . . . . . . . 4914 1 33 . 1 1 7 7 ARG HG3 H 1 1.53 0.02 . 3 . . . . . . . . 4914 1 34 . 1 1 7 7 ARG HD2 H 1 3.09 0.02 . 3 . . . . . . . . 4914 1 35 . 1 1 7 7 ARG HD3 H 1 3.09 0.02 . 3 . . . . . . . . 4914 1 36 . 1 1 8 8 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . 4914 1 37 . 1 1 8 8 PRO HB2 H 1 2.22 0.02 . 1 . . . . . . . . 4914 1 38 . 1 1 8 8 PRO HB3 H 1 2.22 0.02 . 1 . . . . . . . . 4914 1 39 . 1 1 8 8 PRO HG2 H 1 1.95 0.02 . 3 . . . . . . . . 4914 1 40 . 1 1 8 8 PRO HG3 H 1 2.03 0.02 . 3 . . . . . . . . 4914 1 41 . 1 1 8 8 PRO HD2 H 1 3.57 0.02 . 3 . . . . . . . . 4914 1 42 . 1 1 8 8 PRO HD3 H 1 3.69 0.02 . 3 . . . . . . . . 4914 1 43 . 1 1 9 9 ASP H H 1 8.42 0.02 . 1 . . . . . . . . 4914 1 44 . 1 1 9 9 ASP HA H 1 4.61 0.02 . 1 . . . . . . . . 4914 1 45 . 1 1 9 9 ASP HB2 H 1 2.65 0.02 . 1 . . . . . . . . 4914 1 46 . 1 1 9 9 ASP HB3 H 1 2.65 0.02 . 1 . . . . . . . . 4914 1 47 . 1 1 10 10 LYS H H 1 8.01 0.02 . 1 . . . . . . . . 4914 1 48 . 1 1 10 10 LYS HA H 1 4.49 0.02 . 1 . . . . . . . . 4914 1 49 . 1 1 10 10 LYS HB2 H 1 1.81 0.02 . 2 . . . . . . . . 4914 1 50 . 1 1 10 10 LYS HB3 H 1 1.93 0.02 . 2 . . . . . . . . 4914 1 51 . 1 1 10 10 LYS HG2 H 1 1.43 0.02 . 3 . . . . . . . . 4914 1 52 . 1 1 10 10 LYS HG3 H 1 1.43 0.02 . 3 . . . . . . . . 4914 1 53 . 1 1 10 10 LYS HD2 H 1 1.72 0.02 . 3 . . . . . . . . 4914 1 54 . 1 1 10 10 LYS HD3 H 1 1.72 0.02 . 3 . . . . . . . . 4914 1 55 . 1 1 10 10 LYS HE2 H 1 2.91 0.02 . 3 . . . . . . . . 4914 1 56 . 1 1 10 10 LYS HE3 H 1 2.91 0.02 . 3 . . . . . . . . 4914 1 57 . 1 1 11 11 CYS H H 1 8.26 0.02 . 1 . . . . . . . . 4914 1 58 . 1 1 11 11 CYS HA H 1 5.09 0.02 . 1 . . . . . . . . 4914 1 59 . 1 1 11 11 CYS HB2 H 1 2.67 0.02 . 1 . . . . . . . . 4914 1 60 . 1 1 11 11 CYS HB3 H 1 3.46 0.02 . 1 . . . . . . . . 4914 1 61 . 1 1 12 12 CYS H H 1 8.96 0.02 . 1 . . . . . . . . 4914 1 62 . 1 1 12 12 CYS HA H 1 4.61 0.02 . 1 . . . . . . . . 4914 1 63 . 1 1 12 12 CYS HB2 H 1 2.67 0.02 . 1 . . . . . . . . 4914 1 64 . 1 1 12 12 CYS HB3 H 1 2.67 0.02 . 1 . . . . . . . . 4914 1 65 . 1 1 13 13 LEU H H 1 8.85 0.02 . 1 . . . . . . . . 4914 1 66 . 1 1 13 13 LEU HA H 1 4.31 0.02 . 1 . . . . . . . . 4914 1 67 . 1 1 13 13 LEU HB2 H 1 1.61 0.02 . 1 . . . . . . . . 4914 1 68 . 1 1 13 13 LEU HB3 H 1 1.61 0.02 . 1 . . . . . . . . 4914 1 69 . 1 1 13 13 LEU HG H 1 1.61 0.02 . 1 . . . . . . . . 4914 1 70 . 1 1 13 13 LEU HD11 H 1 0.84 0.02 . 3 . . . . . . . . 4914 1 71 . 1 1 13 13 LEU HD12 H 1 0.84 0.02 . 3 . . . . . . . . 4914 1 72 . 1 1 13 13 LEU HD13 H 1 0.84 0.02 . 3 . . . . . . . . 4914 1 73 . 1 1 13 13 LEU HD21 H 1 0.92 0.02 . 3 . . . . . . . . 4914 1 74 . 1 1 13 13 LEU HD22 H 1 0.92 0.02 . 3 . . . . . . . . 4914 1 75 . 1 1 13 13 LEU HD23 H 1 0.92 0.02 . 3 . . . . . . . . 4914 1 76 . 1 1 14 14 GLY H H 1 7.38 0.02 . 1 . . . . . . . . 4914 1 77 . 1 1 14 14 GLY HA2 H 1 3.71 0.02 . 1 . . . . . . . . 4914 1 78 . 1 1 14 14 GLY HA3 H 1 3.71 0.02 . 1 . . . . . . . . 4914 1 79 . 1 1 15 15 TYR H H 1 8.18 0.02 . 1 . . . . . . . . 4914 1 80 . 1 1 15 15 TYR HA H 1 4.88 0.02 . 1 . . . . . . . . 4914 1 81 . 1 1 15 15 TYR HB2 H 1 2.70 0.02 . 1 . . . . . . . . 4914 1 82 . 1 1 15 15 TYR HB3 H 1 3.17 0.02 . 1 . . . . . . . . 4914 1 83 . 1 1 15 15 TYR HD1 H 1 6.88 0.02 . 1 . . . . . . . . 4914 1 84 . 1 1 15 15 TYR HD2 H 1 6.88 0.02 . 1 . . . . . . . . 4914 1 85 . 1 1 15 15 TYR HE1 H 1 6.72 0.02 . 1 . . . . . . . . 4914 1 86 . 1 1 15 15 TYR HE2 H 1 6.72 0.02 . 1 . . . . . . . . 4914 1 87 . 1 1 16 16 GLN H H 1 8.87 0.02 . 1 . . . . . . . . 4914 1 88 . 1 1 16 16 GLN HA H 1 4.35 0.02 . 1 . . . . . . . . 4914 1 89 . 1 1 16 16 GLN HB2 H 1 2.49 0.02 . 1 . . . . . . . . 4914 1 90 . 1 1 16 16 GLN HB3 H 1 2.10 0.02 . 1 . . . . . . . . 4914 1 91 . 1 1 16 16 GLN HG2 H 1 2.66 0.02 . 3 . . . . . . . . 4914 1 92 . 1 1 16 16 GLN HG3 H 1 2.66 0.02 . 3 . . . . . . . . 4914 1 93 . 1 1 16 16 GLN HE21 H 1 8.35 0.02 . 1 . . . . . . . . 4914 1 94 . 1 1 16 16 GLN HE22 H 1 6.92 0.02 . 1 . . . . . . . . 4914 1 95 . 1 1 17 17 LYS H H 1 8.78 0.02 . 1 . . . . . . . . 4914 1 96 . 1 1 17 17 LYS HA H 1 4.51 0.02 . 1 . . . . . . . . 4914 1 97 . 1 1 17 17 LYS HB2 H 1 1.95 0.02 . 1 . . . . . . . . 4914 1 98 . 1 1 17 17 LYS HB3 H 1 1.95 0.02 . 1 . . . . . . . . 4914 1 99 . 1 1 17 17 LYS HG2 H 1 1.53 0.02 . 3 . . . . . . . . 4914 1 100 . 1 1 17 17 LYS HG3 H 1 1.63 0.02 . 3 . . . . . . . . 4914 1 101 . 1 1 17 17 LYS HD2 H 1 1.77 0.02 . 3 . . . . . . . . 4914 1 102 . 1 1 17 17 LYS HD3 H 1 1.77 0.02 . 3 . . . . . . . . 4914 1 103 . 1 1 17 17 LYS HE2 H 1 3.10 0.02 . 3 . . . . . . . . 4914 1 104 . 1 1 17 17 LYS HE3 H 1 3.10 0.02 . 3 . . . . . . . . 4914 1 105 . 1 1 18 18 ARG H H 1 7.75 0.02 . 1 . . . . . . . . 4914 1 106 . 1 1 18 18 ARG HA H 1 4.45 0.02 . 1 . . . . . . . . 4914 1 107 . 1 1 18 18 ARG HB2 H 1 1.59 0.02 . 1 . . . . . . . . 4914 1 108 . 1 1 18 18 ARG HB3 H 1 1.59 0.02 . 1 . . . . . . . . 4914 1 109 . 1 1 18 18 ARG HG2 H 1 1.58 0.02 . 3 . . . . . . . . 4914 1 110 . 1 1 18 18 ARG HG3 H 1 1.58 0.02 . 3 . . . . . . . . 4914 1 111 . 1 1 18 18 ARG HD2 H 1 3.14 0.02 . 3 . . . . . . . . 4914 1 112 . 1 1 18 18 ARG HD3 H 1 3.14 0.02 . 3 . . . . . . . . 4914 1 113 . 1 1 18 18 ARG HE H 1 7.15 0.02 . 1 . . . . . . . . 4914 1 114 . 1 1 19 19 PRO HA H 1 1.84 0.02 . 1 . . . . . . . . 4914 1 115 . 1 1 19 19 PRO HB2 H 1 1.06 0.02 . 2 . . . . . . . . 4914 1 116 . 1 1 19 19 PRO HB3 H 1 1.13 0.02 . 2 . . . . . . . . 4914 1 117 . 1 1 19 19 PRO HG2 H 1 0.57 0.02 . 3 . . . . . . . . 4914 1 118 . 1 1 19 19 PRO HG3 H 1 1.59 0.02 . 3 . . . . . . . . 4914 1 119 . 1 1 19 19 PRO HD2 H 1 3.15 0.02 . 3 . . . . . . . . 4914 1 120 . 1 1 19 19 PRO HD3 H 1 3.51 0.02 . 3 . . . . . . . . 4914 1 121 . 1 1 20 20 LEU H H 1 5.41 0.02 . 1 . . . . . . . . 4914 1 122 . 1 1 20 20 LEU HA H 1 4.54 0.02 . 1 . . . . . . . . 4914 1 123 . 1 1 20 20 LEU HB2 H 1 1.37 0.02 . 1 . . . . . . . . 4914 1 124 . 1 1 20 20 LEU HB3 H 1 1.13 0.02 . 1 . . . . . . . . 4914 1 125 . 1 1 20 20 LEU HG H 1 1.60 0.02 . 1 . . . . . . . . 4914 1 126 . 1 1 20 20 LEU HD11 H 1 0.89 0.02 . 1 . . . . . . . . 4914 1 127 . 1 1 20 20 LEU HD12 H 1 0.89 0.02 . 1 . . . . . . . . 4914 1 128 . 1 1 20 20 LEU HD13 H 1 0.89 0.02 . 1 . . . . . . . . 4914 1 129 . 1 1 20 20 LEU HD21 H 1 0.84 0.02 . 1 . . . . . . . . 4914 1 130 . 1 1 20 20 LEU HD22 H 1 0.84 0.02 . 1 . . . . . . . . 4914 1 131 . 1 1 20 20 LEU HD23 H 1 0.84 0.02 . 1 . . . . . . . . 4914 1 132 . 1 1 21 21 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . 4914 1 133 . 1 1 21 21 PRO HB2 H 1 1.90 0.02 . 1 . . . . . . . . 4914 1 134 . 1 1 21 21 PRO HB3 H 1 2.28 0.02 . 1 . . . . . . . . 4914 1 135 . 1 1 21 21 PRO HG2 H 1 1.99 0.02 . 3 . . . . . . . . 4914 1 136 . 1 1 21 21 PRO HG3 H 1 2.09 0.02 . 3 . . . . . . . . 4914 1 137 . 1 1 21 21 PRO HD2 H 1 3.46 0.02 . 3 . . . . . . . . 4914 1 138 . 1 1 21 21 PRO HD3 H 1 3.78 0.02 . 3 . . . . . . . . 4914 1 139 . 1 1 22 22 GLN H H 1 8.67 0.02 . 1 . . . . . . . . 4914 1 140 . 1 1 22 22 GLN HA H 1 3.58 0.02 . 1 . . . . . . . . 4914 1 141 . 1 1 22 22 GLN HB2 H 1 2.12 0.02 . 1 . . . . . . . . 4914 1 142 . 1 1 22 22 GLN HB3 H 1 1.97 0.02 . 1 . . . . . . . . 4914 1 143 . 1 1 22 22 GLN HG2 H 1 2.22 0.02 . 3 . . . . . . . . 4914 1 144 . 1 1 22 22 GLN HG3 H 1 2.35 0.02 . 3 . . . . . . . . 4914 1 145 . 1 1 22 22 GLN HE21 H 1 7.26 0.02 . 1 . . . . . . . . 4914 1 146 . 1 1 22 22 GLN HE22 H 1 6.82 0.02 . 1 . . . . . . . . 4914 1 147 . 1 1 23 23 VAL H H 1 7.81 0.02 . 1 . . . . . . . . 4914 1 148 . 1 1 23 23 VAL HA H 1 4.09 0.02 . 1 . . . . . . . . 4914 1 149 . 1 1 23 23 VAL HB H 1 2.28 0.02 . 1 . . . . . . . . 4914 1 150 . 1 1 23 23 VAL HG11 H 1 0.96 0.02 . 1 . . . . . . . . 4914 1 151 . 1 1 23 23 VAL HG12 H 1 0.96 0.02 . 1 . . . . . . . . 4914 1 152 . 1 1 23 23 VAL HG13 H 1 0.96 0.02 . 1 . . . . . . . . 4914 1 153 . 1 1 23 23 VAL HG21 H 1 1.03 0.02 . 1 . . . . . . . . 4914 1 154 . 1 1 23 23 VAL HG22 H 1 1.03 0.02 . 1 . . . . . . . . 4914 1 155 . 1 1 23 23 VAL HG23 H 1 1.03 0.02 . 1 . . . . . . . . 4914 1 156 . 1 1 24 24 LEU H H 1 7.41 0.02 . 1 . . . . . . . . 4914 1 157 . 1 1 24 24 LEU HA H 1 4.45 0.02 . 1 . . . . . . . . 4914 1 158 . 1 1 24 24 LEU HB2 H 1 1.73 0.02 . 2 . . . . . . . . 4914 1 159 . 1 1 24 24 LEU HG H 1 1.70 0.02 . 1 . . . . . . . . 4914 1 160 . 1 1 24 24 LEU HD11 H 1 0.95 0.02 . 3 . . . . . . . . 4914 1 161 . 1 1 24 24 LEU HD12 H 1 0.95 0.02 . 3 . . . . . . . . 4914 1 162 . 1 1 24 24 LEU HD13 H 1 0.95 0.02 . 3 . . . . . . . . 4914 1 163 . 1 1 24 24 LEU HD21 H 1 0.97 0.02 . 3 . . . . . . . . 4914 1 164 . 1 1 24 24 LEU HD22 H 1 0.97 0.02 . 3 . . . . . . . . 4914 1 165 . 1 1 24 24 LEU HD23 H 1 0.97 0.02 . 3 . . . . . . . . 4914 1 166 . 1 1 25 25 LEU H H 1 8.08 0.02 . 1 . . . . . . . . 4914 1 167 . 1 1 25 25 LEU HA H 1 4.81 0.02 . 1 . . . . . . . . 4914 1 168 . 1 1 25 25 LEU HB2 H 1 1.41 0.02 . 1 . . . . . . . . 4914 1 169 . 1 1 25 25 LEU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 4914 1 170 . 1 1 25 25 LEU HG H 1 1.80 . . 1 . . . . . . . . 4914 1 171 . 1 1 25 25 LEU HD11 H 1 0.66 0.02 . 1 . . . . . . . . 4914 1 172 . 1 1 25 25 LEU HD12 H 1 0.66 0.02 . 1 . . . . . . . . 4914 1 173 . 1 1 25 25 LEU HD13 H 1 0.66 0.02 . 1 . . . . . . . . 4914 1 174 . 1 1 25 25 LEU HD21 H 1 0.41 0.02 . 1 . . . . . . . . 4914 1 175 . 1 1 25 25 LEU HD22 H 1 0.41 0.02 . 1 . . . . . . . . 4914 1 176 . 1 1 25 25 LEU HD23 H 1 0.41 0.02 . 1 . . . . . . . . 4914 1 177 . 1 1 26 26 SER H H 1 9.20 0.02 . 1 . . . . . . . . 4914 1 178 . 1 1 26 26 SER HA H 1 4.78 0.02 . 1 . . . . . . . . 4914 1 179 . 1 1 26 26 SER HB2 H 1 3.59 0.02 . 2 . . . . . . . . 4914 1 180 . 1 1 26 26 SER HB3 H 1 3.74 0.02 . 2 . . . . . . . . 4914 1 181 . 1 1 27 27 SER H H 1 7.93 0.02 . 1 . . . . . . . . 4914 1 182 . 1 1 27 27 SER HA H 1 5.18 0.02 . 1 . . . . . . . . 4914 1 183 . 1 1 27 27 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . 4914 1 184 . 1 1 27 27 SER HB3 H 1 4.08 0.02 . 2 . . . . . . . . 4914 1 185 . 1 1 28 28 TRP H H 1 8.43 0.02 . 1 . . . . . . . . 4914 1 186 . 1 1 28 28 TRP HA H 1 5.92 0.02 . 1 . . . . . . . . 4914 1 187 . 1 1 28 28 TRP HB2 H 1 2.63 0.02 . 2 . . . . . . . . 4914 1 188 . 1 1 28 28 TRP HB3 H 1 2.93 0.02 . 2 . . . . . . . . 4914 1 189 . 1 1 28 28 TRP HD1 H 1 6.87 0.02 . 1 . . . . . . . . 4914 1 190 . 1 1 28 28 TRP HE1 H 1 9.63 0.02 . 1 . . . . . . . . 4914 1 191 . 1 1 28 28 TRP HE3 H 1 6.87 0.02 . 1 . . . . . . . . 4914 1 192 . 1 1 28 28 TRP HZ2 H 1 7.47 0.02 . 1 . . . . . . . . 4914 1 193 . 1 1 28 28 TRP HZ3 H 1 6.72 0.02 . 1 . . . . . . . . 4914 1 194 . 1 1 28 28 TRP HH2 H 1 7.10 0.02 . 1 . . . . . . . . 4914 1 195 . 1 1 29 29 TYR H H 1 8.94 0.02 . 1 . . . . . . . . 4914 1 196 . 1 1 29 29 TYR HA H 1 4.61 0.02 . 1 . . . . . . . . 4914 1 197 . 1 1 29 29 TYR HB2 H 1 2.91 0.02 . 2 . . . . . . . . 4914 1 198 . 1 1 29 29 TYR HB3 H 1 3.05 0.02 . 2 . . . . . . . . 4914 1 199 . 1 1 29 29 TYR HD1 H 1 7.05 0.02 . 1 . . . . . . . . 4914 1 200 . 1 1 29 29 TYR HD2 H 1 7.05 0.02 . 1 . . . . . . . . 4914 1 201 . 1 1 29 29 TYR HE1 H 1 6.61 0.02 . 1 . . . . . . . . 4914 1 202 . 1 1 29 29 TYR HE2 H 1 6.61 0.02 . 1 . . . . . . . . 4914 1 203 . 1 1 30 30 PRO HA H 1 5.13 0.02 . 1 . . . . . . . . 4914 1 204 . 1 1 30 30 PRO HB2 H 1 2.29 0.02 . 1 . . . . . . . . 4914 1 205 . 1 1 30 30 PRO HB3 H 1 2.46 0.02 . 1 . . . . . . . . 4914 1 206 . 1 1 30 30 PRO HG2 H 1 2.23 0.02 . 3 . . . . . . . . 4914 1 207 . 1 1 30 30 PRO HG3 H 1 2.23 0.02 . 3 . . . . . . . . 4914 1 208 . 1 1 30 30 PRO HD2 H 1 3.53 0.02 . 3 . . . . . . . . 4914 1 209 . 1 1 30 30 PRO HD3 H 1 3.70 0.02 . 3 . . . . . . . . 4914 1 210 . 1 1 31 31 THR H H 1 7.81 0.02 . 1 . . . . . . . . 4914 1 211 . 1 1 31 31 THR HA H 1 4.53 0.02 . 1 . . . . . . . . 4914 1 212 . 1 1 31 31 THR HB H 1 4.93 0.02 . 1 . . . . . . . . 4914 1 213 . 1 1 31 31 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 4914 1 214 . 1 1 31 31 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 4914 1 215 . 1 1 31 31 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 4914 1 216 . 1 1 32 32 SER H H 1 8.82 0.02 . 1 . . . . . . . . 4914 1 217 . 1 1 32 32 SER HA H 1 4.38 0.02 . 1 . . . . . . . . 4914 1 218 . 1 1 32 32 SER HB2 H 1 4.00 0.02 . 2 . . . . . . . . 4914 1 219 . 1 1 32 32 SER HB3 H 1 4.15 0.02 . 2 . . . . . . . . 4914 1 220 . 1 1 33 33 GLN H H 1 9.10 0.02 . 1 . . . . . . . . 4914 1 221 . 1 1 33 33 GLN HA H 1 4.28 0.02 . 1 . . . . . . . . 4914 1 222 . 1 1 33 33 GLN HB2 H 1 2.13 0.02 . 2 . . . . . . . . 4914 1 223 . 1 1 33 33 GLN HB3 H 1 2.23 0.02 . 2 . . . . . . . . 4914 1 224 . 1 1 33 33 GLN HG2 H 1 2.47 0.02 . 3 . . . . . . . . 4914 1 225 . 1 1 33 33 GLN HG3 H 1 2.47 0.02 . 3 . . . . . . . . 4914 1 226 . 1 1 33 33 GLN HE21 H 1 7.57 0.02 . 1 . . . . . . . . 4914 1 227 . 1 1 33 33 GLN HE22 H 1 6.90 0.02 . 1 . . . . . . . . 4914 1 228 . 1 1 34 34 LEU H H 1 8.26 0.02 . 1 . . . . . . . . 4914 1 229 . 1 1 34 34 LEU HA H 1 4.28 0.02 . 1 . . . . . . . . 4914 1 230 . 1 1 34 34 LEU HB2 H 1 1.61 0.02 . 1 . . . . . . . . 4914 1 231 . 1 1 34 34 LEU HB3 H 1 1.61 0.02 . 1 . . . . . . . . 4914 1 232 . 1 1 34 34 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . 4914 1 233 . 1 1 34 34 LEU HD11 H 1 0.84 0.02 . 3 . . . . . . . . 4914 1 234 . 1 1 34 34 LEU HD12 H 1 0.84 0.02 . 3 . . . . . . . . 4914 1 235 . 1 1 34 34 LEU HD13 H 1 0.84 0.02 . 3 . . . . . . . . 4914 1 236 . 1 1 34 34 LEU HD21 H 1 0.89 0.02 . 3 . . . . . . . . 4914 1 237 . 1 1 34 34 LEU HD22 H 1 0.89 0.02 . 3 . . . . . . . . 4914 1 238 . 1 1 34 34 LEU HD23 H 1 0.89 0.02 . 3 . . . . . . . . 4914 1 239 . 1 1 35 35 CYS H H 1 7.39 0.02 . 1 . . . . . . . . 4914 1 240 . 1 1 35 35 CYS HA H 1 4.63 0.02 . 1 . . . . . . . . 4914 1 241 . 1 1 35 35 CYS HB2 H 1 2.76 0.02 . 1 . . . . . . . . 4914 1 242 . 1 1 35 35 CYS HB3 H 1 3.45 0.02 . 1 . . . . . . . . 4914 1 243 . 1 1 36 36 SER H H 1 8.69 0.02 . 1 . . . . . . . . 4914 1 244 . 1 1 36 36 SER HA H 1 4.17 0.02 . 1 . . . . . . . . 4914 1 245 . 1 1 36 36 SER HB2 H 1 3.94 0.02 . 1 . . . . . . . . 4914 1 246 . 1 1 36 36 SER HB3 H 1 3.94 0.02 . 1 . . . . . . . . 4914 1 247 . 1 1 37 37 LYS H H 1 8.11 0.02 . 1 . . . . . . . . 4914 1 248 . 1 1 37 37 LYS HA H 1 4.77 0.02 . 1 . . . . . . . . 4914 1 249 . 1 1 37 37 LYS HB2 H 1 1.70 0.02 . 1 . . . . . . . . 4914 1 250 . 1 1 37 37 LYS HB3 H 1 1.70 0.02 . 1 . . . . . . . . 4914 1 251 . 1 1 37 37 LYS HG2 H 1 1.30 0.02 . 3 . . . . . . . . 4914 1 252 . 1 1 37 37 LYS HG3 H 1 1.30 0.02 . 3 . . . . . . . . 4914 1 253 . 1 1 37 37 LYS HD2 H 1 1.44 0.02 . 3 . . . . . . . . 4914 1 254 . 1 1 37 37 LYS HD3 H 1 1.44 0.02 . 3 . . . . . . . . 4914 1 255 . 1 1 38 38 PRO HA H 1 4.59 0.02 . 1 . . . . . . . . 4914 1 256 . 1 1 38 38 PRO HB2 H 1 1.91 0.02 . 1 . . . . . . . . 4914 1 257 . 1 1 38 38 PRO HB3 H 1 2.28 0.02 . 1 . . . . . . . . 4914 1 258 . 1 1 38 38 PRO HG2 H 1 2.06 0.02 . 1 . . . . . . . . 4914 1 259 . 1 1 38 38 PRO HG3 H 1 2.06 0.02 . 1 . . . . . . . . 4914 1 260 . 1 1 38 38 PRO HD2 H 1 3.64 0.02 . 2 . . . . . . . . 4914 1 261 . 1 1 38 38 PRO HD3 H 1 3.78 0.02 . 2 . . . . . . . . 4914 1 262 . 1 1 39 39 GLY H H 1 8.39 0.02 . 1 . . . . . . . . 4914 1 263 . 1 1 39 39 GLY HA2 H 1 4.17 0.02 . 2 . . . . . . . . 4914 1 264 . 1 1 39 39 GLY HA3 H 1 4.61 0.02 . 2 . . . . . . . . 4914 1 265 . 1 1 40 40 VAL H H 1 8.72 0.02 . 1 . . . . . . . . 4914 1 266 . 1 1 40 40 VAL HA H 1 4.68 0.02 . 1 . . . . . . . . 4914 1 267 . 1 1 40 40 VAL HB H 1 1.60 0.02 . 1 . . . . . . . . 4914 1 268 . 1 1 40 40 VAL HG11 H 1 0.49 0.02 . 1 . . . . . . . . 4914 1 269 . 1 1 40 40 VAL HG12 H 1 0.49 0.02 . 1 . . . . . . . . 4914 1 270 . 1 1 40 40 VAL HG13 H 1 0.49 0.02 . 1 . . . . . . . . 4914 1 271 . 1 1 40 40 VAL HG21 H 1 0.38 0.02 . 1 . . . . . . . . 4914 1 272 . 1 1 40 40 VAL HG22 H 1 0.38 0.02 . 1 . . . . . . . . 4914 1 273 . 1 1 40 40 VAL HG23 H 1 0.38 0.02 . 1 . . . . . . . . 4914 1 274 . 1 1 41 41 ILE H H 1 8.88 0.02 . 1 . . . . . . . . 4914 1 275 . 1 1 41 41 ILE HA H 1 4.59 0.02 . 1 . . . . . . . . 4914 1 276 . 1 1 41 41 ILE HB H 1 0.77 0.02 . 1 . . . . . . . . 4914 1 277 . 1 1 41 41 ILE HG12 H 1 0.88 0.02 . 1 . . . . . . . . 4914 1 278 . 1 1 41 41 ILE HG13 H 1 1.24 0.02 . 1 . . . . . . . . 4914 1 279 . 1 1 41 41 ILE HG21 H 1 0.62 0.02 . 1 . . . . . . . . 4914 1 280 . 1 1 41 41 ILE HG22 H 1 0.62 0.02 . 1 . . . . . . . . 4914 1 281 . 1 1 41 41 ILE HG23 H 1 0.62 0.02 . 1 . . . . . . . . 4914 1 282 . 1 1 41 41 ILE HD11 H 1 0.64 0.02 . 1 . . . . . . . . 4914 1 283 . 1 1 41 41 ILE HD12 H 1 0.64 0.02 . 1 . . . . . . . . 4914 1 284 . 1 1 41 41 ILE HD13 H 1 0.64 0.02 . 1 . . . . . . . . 4914 1 285 . 1 1 42 42 PHE H H 1 9.15 0.02 . 1 . . . . . . . . 4914 1 286 . 1 1 42 42 PHE HA H 1 5.27 0.02 . 1 . . . . . . . . 4914 1 287 . 1 1 42 42 PHE HB2 H 1 2.81 0.02 . 1 . . . . . . . . 4914 1 288 . 1 1 42 42 PHE HB3 H 1 3.01 0.02 . 1 . . . . . . . . 4914 1 289 . 1 1 42 42 PHE HD1 H 1 7.11 0.02 . 1 . . . . . . . . 4914 1 290 . 1 1 42 42 PHE HD2 H 1 7.11 0.02 . 1 . . . . . . . . 4914 1 291 . 1 1 42 42 PHE HE1 H 1 6.72 0.02 . 1 . . . . . . . . 4914 1 292 . 1 1 42 42 PHE HE2 H 1 6.72 0.02 . 1 . . . . . . . . 4914 1 293 . 1 1 42 42 PHE HZ H 1 6.87 0.02 . 1 . . . . . . . . 4914 1 294 . 1 1 43 43 LEU H H 1 8.99 0.02 . 1 . . . . . . . . 4914 1 295 . 1 1 43 43 LEU HA H 1 5.37 0.02 . 1 . . . . . . . . 4914 1 296 . 1 1 43 43 LEU HB2 H 1 1.71 0.02 . 2 . . . . . . . . 4914 1 297 . 1 1 43 43 LEU HG H 1 1.70 0.02 . 1 . . . . . . . . 4914 1 298 . 1 1 43 43 LEU HD11 H 1 0.62 0.02 . 3 . . . . . . . . 4914 1 299 . 1 1 43 43 LEU HD12 H 1 0.62 0.02 . 3 . . . . . . . . 4914 1 300 . 1 1 43 43 LEU HD13 H 1 0.62 0.02 . 3 . . . . . . . . 4914 1 301 . 1 1 43 43 LEU HD21 H 1 0.96 0.02 . 3 . . . . . . . . 4914 1 302 . 1 1 43 43 LEU HD22 H 1 0.96 0.02 . 3 . . . . . . . . 4914 1 303 . 1 1 43 43 LEU HD23 H 1 0.96 0.02 . 3 . . . . . . . . 4914 1 304 . 1 1 44 44 THR H H 1 9.42 0.02 . 1 . . . . . . . . 4914 1 305 . 1 1 44 44 THR HA H 1 5.04 0.02 . 1 . . . . . . . . 4914 1 306 . 1 1 44 44 THR HB H 1 4.93 0.02 . 1 . . . . . . . . 4914 1 307 . 1 1 44 44 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 4914 1 308 . 1 1 44 44 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 4914 1 309 . 1 1 44 44 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 4914 1 310 . 1 1 45 45 LYS H H 1 8.78 0.02 . 1 . . . . . . . . 4914 1 311 . 1 1 45 45 LYS HA H 1 4.18 0.02 . 1 . . . . . . . . 4914 1 312 . 1 1 45 45 LYS HB2 H 1 1.73 0.02 . 1 . . . . . . . . 4914 1 313 . 1 1 45 45 LYS HB3 H 1 2.00 0.02 . 1 . . . . . . . . 4914 1 314 . 1 1 45 45 LYS HG2 H 1 1.27 0.02 . 3 . . . . . . . . 4914 1 315 . 1 1 45 45 LYS HG3 H 1 1.36 0.02 . 3 . . . . . . . . 4914 1 316 . 1 1 45 45 LYS HD2 H 1 1.77 0.02 . 3 . . . . . . . . 4914 1 317 . 1 1 45 45 LYS HD3 H 1 1.77 0.02 . 3 . . . . . . . . 4914 1 318 . 1 1 46 46 ARG H H 1 7.53 0.02 . 1 . . . . . . . . 4914 1 319 . 1 1 46 46 ARG HA H 1 4.52 0.02 . 1 . . . . . . . . 4914 1 320 . 1 1 46 46 ARG HB2 H 1 1.70 0.02 . 2 . . . . . . . . 4914 1 321 . 1 1 46 46 ARG HB3 H 1 2.17 0.02 . 2 . . . . . . . . 4914 1 322 . 1 1 46 46 ARG HG2 H 1 1.66 0.02 . 3 . . . . . . . . 4914 1 323 . 1 1 46 46 ARG HG3 H 1 1.66 0.02 . 3 . . . . . . . . 4914 1 324 . 1 1 46 46 ARG HD2 H 1 3.24 0.02 . 3 . . . . . . . . 4914 1 325 . 1 1 46 46 ARG HD3 H 1 3.24 0.02 . 3 . . . . . . . . 4914 1 326 . 1 1 46 46 ARG HE H 1 7.22 0.02 . 1 . . . . . . . . 4914 1 327 . 1 1 47 47 GLY H H 1 8.01 0.02 . 1 . . . . . . . . 4914 1 328 . 1 1 47 47 GLY HA2 H 1 3.68 0.02 . 2 . . . . . . . . 4914 1 329 . 1 1 47 47 GLY HA3 H 1 4.23 0.02 . 2 . . . . . . . . 4914 1 330 . 1 1 48 48 ARG H H 1 7.58 0.02 . 1 . . . . . . . . 4914 1 331 . 1 1 48 48 ARG HA H 1 4.57 0.02 . 1 . . . . . . . . 4914 1 332 . 1 1 48 48 ARG HB2 H 1 1.72 0.02 . 1 . . . . . . . . 4914 1 333 . 1 1 48 48 ARG HB3 H 1 1.84 0.02 . 1 . . . . . . . . 4914 1 334 . 1 1 48 48 ARG HG2 H 1 1.53 0.02 . 3 . . . . . . . . 4914 1 335 . 1 1 48 48 ARG HG3 H 1 1.67 0.02 . 3 . . . . . . . . 4914 1 336 . 1 1 48 48 ARG HD2 H 1 3.17 0.02 . 3 . . . . . . . . 4914 1 337 . 1 1 48 48 ARG HD3 H 1 3.17 0.02 . 3 . . . . . . . . 4914 1 338 . 1 1 48 48 ARG HE H 1 7.23 0.02 . 1 . . . . . . . . 4914 1 339 . 1 1 49 49 GLN H H 1 8.54 0.02 . 1 . . . . . . . . 4914 1 340 . 1 1 49 49 GLN HA H 1 5.30 0.02 . 1 . . . . . . . . 4914 1 341 . 1 1 49 49 GLN HB2 H 1 2.05 0.02 . 1 . . . . . . . . 4914 1 342 . 1 1 49 49 GLN HB3 H 1 1.95 0.02 . 1 . . . . . . . . 4914 1 343 . 1 1 49 49 GLN HG2 H 1 2.25 0.02 . 3 . . . . . . . . 4914 1 344 . 1 1 49 49 GLN HG3 H 1 2.50 0.02 . 3 . . . . . . . . 4914 1 345 . 1 1 49 49 GLN HE21 H 1 7.44 0.02 . 1 . . . . . . . . 4914 1 346 . 1 1 49 49 GLN HE22 H 1 6.93 0.02 . 1 . . . . . . . . 4914 1 347 . 1 1 50 50 VAL H H 1 9.46 0.02 . 1 . . . . . . . . 4914 1 348 . 1 1 50 50 VAL HA H 1 4.47 0.02 . 1 . . . . . . . . 4914 1 349 . 1 1 50 50 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . 4914 1 350 . 1 1 50 50 VAL HG11 H 1 1.11 0.02 . 1 . . . . . . . . 4914 1 351 . 1 1 50 50 VAL HG12 H 1 1.11 0.02 . 1 . . . . . . . . 4914 1 352 . 1 1 50 50 VAL HG13 H 1 1.11 0.02 . 1 . . . . . . . . 4914 1 353 . 1 1 50 50 VAL HG21 H 1 0.92 0.02 . 1 . . . . . . . . 4914 1 354 . 1 1 50 50 VAL HG22 H 1 0.92 0.02 . 1 . . . . . . . . 4914 1 355 . 1 1 50 50 VAL HG23 H 1 0.92 0.02 . 1 . . . . . . . . 4914 1 356 . 1 1 51 51 CYS H H 1 9.46 0.02 . 1 . . . . . . . . 4914 1 357 . 1 1 51 51 CYS HA H 1 4.47 0.02 . 1 . . . . . . . . 4914 1 358 . 1 1 51 51 CYS HB2 H 1 3.47 0.02 . 1 . . . . . . . . 4914 1 359 . 1 1 51 51 CYS HB3 H 1 3.32 0.02 . 1 . . . . . . . . 4914 1 360 . 1 1 52 52 ALA H H 1 9.76 0.02 . 1 . . . . . . . . 4914 1 361 . 1 1 52 52 ALA HA H 1 4.90 0.02 . 1 . . . . . . . . 4914 1 362 . 1 1 52 52 ALA HB1 H 1 1.31 0.02 . 1 . . . . . . . . 4914 1 363 . 1 1 52 52 ALA HB2 H 1 1.31 0.02 . 1 . . . . . . . . 4914 1 364 . 1 1 52 52 ALA HB3 H 1 1.31 0.02 . 1 . . . . . . . . 4914 1 365 . 1 1 53 53 ASP H H 1 8.26 0.02 . 1 . . . . . . . . 4914 1 366 . 1 1 53 53 ASP HA H 1 3.92 0.02 . 1 . . . . . . . . 4914 1 367 . 1 1 53 53 ASP HB2 H 1 2.40 0.02 . 1 . . . . . . . . 4914 1 368 . 1 1 53 53 ASP HB3 H 1 1.34 0.02 . 1 . . . . . . . . 4914 1 369 . 1 1 54 54 LYS H H 1 7.71 0.02 . 1 . . . . . . . . 4914 1 370 . 1 1 54 54 LYS HA H 1 3.71 0.02 . 1 . . . . . . . . 4914 1 371 . 1 1 54 54 LYS HB2 H 1 1.43 0.02 . 2 . . . . . . . . 4914 1 372 . 1 1 54 54 LYS HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4914 1 373 . 1 1 54 54 LYS HG2 H 1 1.09 0.02 . 3 . . . . . . . . 4914 1 374 . 1 1 54 54 LYS HG3 H 1 1.09 0.02 . 3 . . . . . . . . 4914 1 375 . 1 1 54 54 LYS HD2 H 1 1.49 0.02 . 3 . . . . . . . . 4914 1 376 . 1 1 54 54 LYS HD3 H 1 1.49 0.02 . 3 . . . . . . . . 4914 1 377 . 1 1 55 55 SER H H 1 8.33 0.02 . 1 . . . . . . . . 4914 1 378 . 1 1 55 55 SER HA H 1 4.19 0.02 . 1 . . . . . . . . 4914 1 379 . 1 1 55 55 SER HB2 H 1 3.77 0.02 . 2 . . . . . . . . 4914 1 380 . 1 1 55 55 SER HB3 H 1 3.89 0.02 . 2 . . . . . . . . 4914 1 381 . 1 1 56 56 LYS H H 1 7.31 0.02 . 1 . . . . . . . . 4914 1 382 . 1 1 56 56 LYS HA H 1 4.36 0.02 . 1 . . . . . . . . 4914 1 383 . 1 1 56 56 LYS HB2 H 1 1.50 0.02 . 1 . . . . . . . . 4914 1 384 . 1 1 56 56 LYS HB3 H 1 1.50 0.02 . 1 . . . . . . . . 4914 1 385 . 1 1 56 56 LYS HG2 H 1 1.28 0.02 . 3 . . . . . . . . 4914 1 386 . 1 1 56 56 LYS HG3 H 1 1.28 0.02 . 3 . . . . . . . . 4914 1 387 . 1 1 56 56 LYS HD2 H 1 1.66 0.02 . 3 . . . . . . . . 4914 1 388 . 1 1 56 56 LYS HD3 H 1 1.66 0.02 . 3 . . . . . . . . 4914 1 389 . 1 1 57 57 ASP H H 1 8.97 0.02 . 1 . . . . . . . . 4914 1 390 . 1 1 57 57 ASP HA H 1 4.14 0.02 . 1 . . . . . . . . 4914 1 391 . 1 1 57 57 ASP HB2 H 1 2.78 0.02 . 1 . . . . . . . . 4914 1 392 . 1 1 57 57 ASP HB3 H 1 2.78 0.02 . 1 . . . . . . . . 4914 1 393 . 1 1 58 58 TRP H H 1 8.59 0.02 . 1 . . . . . . . . 4914 1 394 . 1 1 58 58 TRP HA H 1 4.32 0.02 . 1 . . . . . . . . 4914 1 395 . 1 1 58 58 TRP HB2 H 1 3.52 0.02 . 1 . . . . . . . . 4914 1 396 . 1 1 58 58 TRP HB3 H 1 3.25 0.02 . 1 . . . . . . . . 4914 1 397 . 1 1 58 58 TRP HD1 H 1 7.70 0.02 . 1 . . . . . . . . 4914 1 398 . 1 1 58 58 TRP HE1 H 1 10.63 0.02 . 1 . . . . . . . . 4914 1 399 . 1 1 58 58 TRP HE3 H 1 7.36 0.02 . 1 . . . . . . . . 4914 1 400 . 1 1 58 58 TRP HZ2 H 1 7.31 0.02 . 1 . . . . . . . . 4914 1 401 . 1 1 58 58 TRP HZ3 H 1 6.53 0.02 . 1 . . . . . . . . 4914 1 402 . 1 1 58 58 TRP HH2 H 1 6.75 0.02 . 1 . . . . . . . . 4914 1 403 . 1 1 59 59 VAL H H 1 6.06 0.02 . 1 . . . . . . . . 4914 1 404 . 1 1 59 59 VAL HA H 1 2.98 0.02 . 1 . . . . . . . . 4914 1 405 . 1 1 59 59 VAL HB H 1 1.75 0.02 . 1 . . . . . . . . 4914 1 406 . 1 1 59 59 VAL HG11 H 1 -0.78 0.02 . 1 . . . . . . . . 4914 1 407 . 1 1 59 59 VAL HG12 H 1 -0.78 0.02 . 1 . . . . . . . . 4914 1 408 . 1 1 59 59 VAL HG13 H 1 -0.78 0.02 . 1 . . . . . . . . 4914 1 409 . 1 1 59 59 VAL HG21 H 1 0.38 0.02 . 1 . . . . . . . . 4914 1 410 . 1 1 59 59 VAL HG22 H 1 0.38 0.02 . 1 . . . . . . . . 4914 1 411 . 1 1 59 59 VAL HG23 H 1 0.38 0.02 . 1 . . . . . . . . 4914 1 412 . 1 1 60 60 LYS H H 1 7.61 0.02 . 1 . . . . . . . . 4914 1 413 . 1 1 60 60 LYS HA H 1 4.01 0.02 . 1 . . . . . . . . 4914 1 414 . 1 1 60 60 LYS HB2 H 1 1.45 0.02 . 2 . . . . . . . . 4914 1 415 . 1 1 60 60 LYS HB3 H 1 1.72 0.02 . 2 . . . . . . . . 4914 1 416 . 1 1 60 60 LYS HG2 H 1 1.25 0.02 . 3 . . . . . . . . 4914 1 417 . 1 1 60 60 LYS HG3 H 1 1.25 0.02 . 3 . . . . . . . . 4914 1 418 . 1 1 60 60 LYS HD2 H 1 1.52 0.02 . 3 . . . . . . . . 4914 1 419 . 1 1 60 60 LYS HD3 H 1 1.52 0.02 . 3 . . . . . . . . 4914 1 420 . 1 1 61 61 LYS H H 1 7.79 0.02 . 1 . . . . . . . . 4914 1 421 . 1 1 61 61 LYS HA H 1 4.03 0.02 . 1 . . . . . . . . 4914 1 422 . 1 1 61 61 LYS HB2 H 1 1.83 0.02 . 1 . . . . . . . . 4914 1 423 . 1 1 61 61 LYS HB3 H 1 1.83 0.02 . 1 . . . . . . . . 4914 1 424 . 1 1 61 61 LYS HG2 H 1 1.44 0.02 . 3 . . . . . . . . 4914 1 425 . 1 1 61 61 LYS HG3 H 1 1.44 0.02 . 3 . . . . . . . . 4914 1 426 . 1 1 61 61 LYS HE2 H 1 2.98 0.02 . 3 . . . . . . . . 4914 1 427 . 1 1 61 61 LYS HE3 H 1 2.98 0.02 . 3 . . . . . . . . 4914 1 428 . 1 1 62 62 LEU H H 1 7.12 0.02 . 1 . . . . . . . . 4914 1 429 . 1 1 62 62 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 4914 1 430 . 1 1 62 62 LEU HB2 H 1 2.05 0.02 . 1 . . . . . . . . 4914 1 431 . 1 1 62 62 LEU HB3 H 1 1.17 0.02 . 1 . . . . . . . . 4914 1 432 . 1 1 62 62 LEU HG H 1 2.03 0.02 . 1 . . . . . . . . 4914 1 433 . 1 1 62 62 LEU HD11 H 1 0.67 0.02 . 1 . . . . . . . . 4914 1 434 . 1 1 62 62 LEU HD12 H 1 0.67 0.02 . 1 . . . . . . . . 4914 1 435 . 1 1 62 62 LEU HD13 H 1 0.67 0.02 . 1 . . . . . . . . 4914 1 436 . 1 1 62 62 LEU HD21 H 1 0.82 0.02 . 1 . . . . . . . . 4914 1 437 . 1 1 62 62 LEU HD22 H 1 0.82 0.02 . 1 . . . . . . . . 4914 1 438 . 1 1 62 62 LEU HD23 H 1 0.82 0.02 . 1 . . . . . . . . 4914 1 439 . 1 1 63 63 MET H H 1 8.00 0.02 . 1 . . . . . . . . 4914 1 440 . 1 1 63 63 MET HA H 1 2.95 0.02 . 1 . . . . . . . . 4914 1 441 . 1 1 63 63 MET HB2 H 1 1.43 0.02 . 2 . . . . . . . . 4914 1 442 . 1 1 63 63 MET HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4914 1 443 . 1 1 63 63 MET HG2 H 1 1.81 0.02 . 2 . . . . . . . . 4914 1 444 . 1 1 63 63 MET HG3 H 1 0.18 0.02 . 2 . . . . . . . . 4914 1 445 . 1 1 63 63 MET HE1 H 1 1.49 0.02 . 1 . . . . . . . . 4914 1 446 . 1 1 63 63 MET HE2 H 1 1.49 0.02 . 1 . . . . . . . . 4914 1 447 . 1 1 63 63 MET HE3 H 1 1.49 0.02 . 1 . . . . . . . . 4914 1 448 . 1 1 64 64 GLN H H 1 7.18 0.02 . 1 . . . . . . . . 4914 1 449 . 1 1 64 64 GLN HA H 1 4.30 0.02 . 1 . . . . . . . . 4914 1 450 . 1 1 64 64 GLN HB2 H 1 2.25 0.02 . 1 . . . . . . . . 4914 1 451 . 1 1 64 64 GLN HB3 H 1 2.25 0.02 . 1 . . . . . . . . 4914 1 452 . 1 1 64 64 GLN HG2 H 1 2.45 0.02 . 3 . . . . . . . . 4914 1 453 . 1 1 64 64 GLN HG3 H 1 2.59 0.02 . 3 . . . . . . . . 4914 1 454 . 1 1 65 65 GLN H H 1 7.55 0.02 . 1 . . . . . . . . 4914 1 455 . 1 1 65 65 GLN HA H 1 4.39 0.02 . 1 . . . . . . . . 4914 1 456 . 1 1 65 65 GLN HB2 H 1 2.02 0.02 . 2 . . . . . . . . 4914 1 457 . 1 1 65 65 GLN HB3 H 1 2.26 0.02 . 2 . . . . . . . . 4914 1 458 . 1 1 65 65 GLN HG2 H 1 2.43 0.02 . 3 . . . . . . . . 4914 1 459 . 1 1 65 65 GLN HG3 H 1 2.56 0.02 . 3 . . . . . . . . 4914 1 460 . 1 1 66 66 LEU H H 1 7.99 0.02 . 1 . . . . . . . . 4914 1 461 . 1 1 66 66 LEU HA H 1 4.97 0.02 . 1 . . . . . . . . 4914 1 462 . 1 1 66 66 LEU HB2 H 1 2.18 0.02 . 1 . . . . . . . . 4914 1 463 . 1 1 66 66 LEU HB3 H 1 1.57 0.02 . 1 . . . . . . . . 4914 1 464 . 1 1 66 66 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 4914 1 465 . 1 1 66 66 LEU HD11 H 1 0.66 0.02 . 3 . . . . . . . . 4914 1 466 . 1 1 66 66 LEU HD12 H 1 0.66 0.02 . 3 . . . . . . . . 4914 1 467 . 1 1 66 66 LEU HD13 H 1 0.66 0.02 . 3 . . . . . . . . 4914 1 468 . 1 1 66 66 LEU HD21 H 1 0.66 0.02 . 3 . . . . . . . . 4914 1 469 . 1 1 66 66 LEU HD22 H 1 0.66 0.02 . 3 . . . . . . . . 4914 1 470 . 1 1 66 66 LEU HD23 H 1 0.66 0.02 . 3 . . . . . . . . 4914 1 471 . 1 1 67 67 PRO HA H 1 4.65 0.02 . 1 . . . . . . . . 4914 1 472 . 1 1 67 67 PRO HB2 H 1 1.95 0.02 . 1 . . . . . . . . 4914 1 473 . 1 1 67 67 PRO HB3 H 1 2.29 0.02 . 1 . . . . . . . . 4914 1 474 . 1 1 67 67 PRO HG2 H 1 2.17 0.02 . 3 . . . . . . . . 4914 1 475 . 1 1 67 67 PRO HG3 H 1 2.17 0.02 . 3 . . . . . . . . 4914 1 476 . 1 1 67 67 PRO HD2 H 1 3.88 0.02 . 3 . . . . . . . . 4914 1 477 . 1 1 67 67 PRO HD3 H 1 4.01 0.02 . 3 . . . . . . . . 4914 1 478 . 1 1 68 68 VAL H H 1 7.75 0.02 . 1 . . . . . . . . 4914 1 479 . 1 1 68 68 VAL HA H 1 4.00 0.02 . 1 . . . . . . . . 4914 1 480 . 1 1 68 68 VAL HB H 1 1.50 0.02 . 1 . . . . . . . . 4914 1 481 . 1 1 68 68 VAL HG11 H 1 0.62 0.02 . 1 . . . . . . . . 4914 1 482 . 1 1 68 68 VAL HG12 H 1 0.62 0.02 . 1 . . . . . . . . 4914 1 483 . 1 1 68 68 VAL HG13 H 1 0.62 0.02 . 1 . . . . . . . . 4914 1 484 . 1 1 68 68 VAL HG21 H 1 0.27 0.02 . 1 . . . . . . . . 4914 1 485 . 1 1 68 68 VAL HG22 H 1 0.27 0.02 . 1 . . . . . . . . 4914 1 486 . 1 1 68 68 VAL HG23 H 1 0.27 0.02 . 1 . . . . . . . . 4914 1 487 . 1 1 69 69 THR H H 1 8.66 0.02 . 1 . . . . . . . . 4914 1 488 . 1 1 69 69 THR HA H 1 3.99 0.02 . 1 . . . . . . . . 4914 1 489 . 1 1 69 69 THR HB H 1 3.68 0.02 . 1 . . . . . . . . 4914 1 490 . 1 1 69 69 THR HG21 H 1 1.08 0.02 . 1 . . . . . . . . 4914 1 491 . 1 1 69 69 THR HG22 H 1 1.08 0.02 . 1 . . . . . . . . 4914 1 492 . 1 1 69 69 THR HG23 H 1 1.08 0.02 . 1 . . . . . . . . 4914 1 493 . 1 1 70 70 ALA H H 1 8.20 0.02 . 1 . . . . . . . . 4914 1 494 . 1 1 70 70 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 4914 1 495 . 1 1 70 70 ALA HB1 H 1 1.31 0.02 . 1 . . . . . . . . 4914 1 496 . 1 1 70 70 ALA HB2 H 1 1.31 0.02 . 1 . . . . . . . . 4914 1 497 . 1 1 70 70 ALA HB3 H 1 1.31 0.02 . 1 . . . . . . . . 4914 1 498 . 1 1 71 71 ARG H H 1 7.68 0.02 . 1 . . . . . . . . 4914 1 499 . 1 1 71 71 ARG HA H 1 3.96 0.02 . 1 . . . . . . . . 4914 1 500 . 1 1 71 71 ARG HB2 H 1 1.49 0.02 . 2 . . . . . . . . 4914 1 501 . 1 1 71 71 ARG HB3 H 1 1.65 0.02 . 2 . . . . . . . . 4914 1 502 . 1 1 71 71 ARG HG2 H 1 1.35 0.02 . 3 . . . . . . . . 4914 1 503 . 1 1 71 71 ARG HG3 H 1 1.35 0.02 . 3 . . . . . . . . 4914 1 504 . 1 1 71 71 ARG HD2 H 1 2.90 0.02 . 3 . . . . . . . . 4914 1 505 . 1 1 71 71 ARG HD3 H 1 2.90 0.02 . 3 . . . . . . . . 4914 1 506 . 1 1 71 71 ARG HE H 1 7.00 0.02 . 1 . . . . . . . . 4914 1 stop_ save_