data_5073 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5073 _Entry.Title ; Solution structure of the monomeric variant of the chemokine MIP-1beta ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-09 _Entry.Accession_date 2001-07-09 _Entry.Last_release_date 2001-07-09 _Entry.Original_release_date 2001-07-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 S. Kim . . . . 5073 2 S. Jao . . . . 5073 3 J. Laurence . S. . . 5073 4 P. LiWang . J. . . 5073 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5073 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 190 5073 '15N chemical shifts' 62 5073 '1H chemical shifts' 376 5073 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 . . 2003-01-07 . original BMRB . 5073 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5073 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21426425 _Citation.DOI . _Citation.PubMed_ID 11535053 _Citation.Full_citation . _Citation.Title ; Structural Comparison of Monomeric Variants of the Chemokine MIP-1beta having Differing Ability to bind the Receptor CCR5 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 36 _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 10782 _Citation.Page_last 10791 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Kim . . . . 5073 1 2 S. Jao . . . . 5073 1 3 J. Laurence . S. . . 5073 1 4 P. LiWang . J. . . 5073 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID MIP-1beta 5073 1 chemokine 5073 1 'macrophage inflammatory protein' 5073 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MIP-1beta _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MIP-1beta _Assembly.Entry_ID 5073 _Assembly.ID 1 _Assembly.Name 'macrophage inflammatory protein 1-beta (MIP-1beta)' _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 monomer 5073 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 MIP-1-beta 1 $MIP . . . native . . . . . 5073 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_asym_ID_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_asym_ID_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 . . . . . . . . . . . . 5073 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 5073 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 1JE4 . . . . . . 5073 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MIP abbreviation 5073 1 'macrophage inflammatory protein 1-beta (MIP-1beta)' system 5073 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MIP _Entity.Sf_category entity _Entity.Sf_framecode MIP _Entity.Entry_ID 5073 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'MIP-1 beta' _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 ; APMGSDPPTACCASYTARKL PRNFVVDYYETSSLCSQPAV VFQTKRSKQVCADPSESWVQ EYVYDLELN ; _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 69 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no PDB 1HUM . 'Solution Structure Of The Chemokine Hmip-1beta(Slash)act-2 By Multi-Dimensional Nmr: A Novel Chemokine Dimer' . . . . . 100.00 69 98.55 98.55 2.65e-32 . . . . 5073 1 . no PDB 1HUN . 'Solution Structure Of The Chemokine Hmip-1beta(Slash)act-2 By Multi-Dimensional Nmr: A Novel Chemokine Dimer' . . . . . 100.00 69 98.55 98.55 2.65e-32 . . . . 5073 1 . no PDB 1JE4 . 'Solution Structure Of The Monomeric Variant Of The Chemokine Mip-1beta' . . . . . 100.00 69 100.00 100.00 4.71e-33 . . . . 5073 1 . no EMBL CAA34291 . 'cytokine 21 [Homo sapiens]' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no EMBL CAA37723 . 'LAG-1 [Homo sapiens]' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no EMBL CAG46916 . 'CCL4 [Homo sapiens]' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no GenBank AAA51576 . 'act-2 protein precursor' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no GenBank AAA57256 . lymphokine . . . . . 100.00 92 98.55 98.55 6.15e-33 . . . . 5073 1 . no GenBank AAI07434 . 'Chemokine (C-C motif) ligand 4 [Homo sapiens]' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no GenBank AAX07292 . 'CC chemokine ligand 4 [Homo sapiens]' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no GenBank AAX07305 . 'CC chemokine ligand 4 [Homo sapiens]' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no REF NP_002975 . 'chemokine C-C motif ligand 4 isoform 1 precursor [Homo sapiens]' . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 . no SWISS-PROT P13236 . ; C-C motif chemokine 4 precursor (Small-inducible cytokine A4) (Macrophage inflammatory protein 1-beta) (MIP-1-beta) (MIP-1-beta(1-69)) (T-cell activation protein 2) (ACT-2) (PAT 744) (Protein H400) (SIS-gamma) (Lymphocyte activation gene 1 protein) (LAG-1) (HC21) (G-26 T-lymphocyte-secreted protein) [Contains: MIP-1-beta(3-69)] ; . . . . . 100.00 92 98.55 98.55 9.49e-33 . . . . 5073 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MIP abbreviation 5073 1 'MIP-1 beta' common 5073 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 5073 1 2 . PRO . 5073 1 3 . MET . 5073 1 4 . GLY . 5073 1 5 . SER . 5073 1 6 . ASP . 5073 1 7 . PRO . 5073 1 8 . PRO . 5073 1 9 . THR . 5073 1 10 . ALA . 5073 1 11 . CYS . 5073 1 12 . CYS . 5073 1 13 . ALA . 5073 1 14 . SER . 5073 1 15 . TYR . 5073 1 16 . THR . 5073 1 17 . ALA . 5073 1 18 . ARG . 5073 1 19 . LYS . 5073 1 20 . LEU . 5073 1 21 . PRO . 5073 1 22 . ARG . 5073 1 23 . ASN . 5073 1 24 . PHE . 5073 1 25 . VAL . 5073 1 26 . VAL . 5073 1 27 . ASP . 5073 1 28 . TYR . 5073 1 29 . TYR . 5073 1 30 . GLU . 5073 1 31 . THR . 5073 1 32 . SER . 5073 1 33 . SER . 5073 1 34 . LEU . 5073 1 35 . CYS . 5073 1 36 . SER . 5073 1 37 . GLN . 5073 1 38 . PRO . 5073 1 39 . ALA . 5073 1 40 . VAL . 5073 1 41 . VAL . 5073 1 42 . PHE . 5073 1 43 . GLN . 5073 1 44 . THR . 5073 1 45 . LYS . 5073 1 46 . ARG . 5073 1 47 . SER . 5073 1 48 . LYS . 5073 1 49 . GLN . 5073 1 50 . VAL . 5073 1 51 . CYS . 5073 1 52 . ALA . 5073 1 53 . ASP . 5073 1 54 . PRO . 5073 1 55 . SER . 5073 1 56 . GLU . 5073 1 57 . SER . 5073 1 58 . TRP . 5073 1 59 . VAL . 5073 1 60 . GLN . 5073 1 61 . GLU . 5073 1 62 . TYR . 5073 1 63 . VAL . 5073 1 64 . TYR . 5073 1 65 . ASP . 5073 1 66 . LEU . 5073 1 67 . GLU . 5073 1 68 . LEU . 5073 1 69 . ASN . 5073 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 5073 1 . PRO 2 2 5073 1 . MET 3 3 5073 1 . GLY 4 4 5073 1 . SER 5 5 5073 1 . ASP 6 6 5073 1 . PRO 7 7 5073 1 . PRO 8 8 5073 1 . THR 9 9 5073 1 . ALA 10 10 5073 1 . CYS 11 11 5073 1 . CYS 12 12 5073 1 . ALA 13 13 5073 1 . SER 14 14 5073 1 . TYR 15 15 5073 1 . THR 16 16 5073 1 . ALA 17 17 5073 1 . ARG 18 18 5073 1 . LYS 19 19 5073 1 . LEU 20 20 5073 1 . PRO 21 21 5073 1 . ARG 22 22 5073 1 . ASN 23 23 5073 1 . PHE 24 24 5073 1 . VAL 25 25 5073 1 . VAL 26 26 5073 1 . ASP 27 27 5073 1 . TYR 28 28 5073 1 . TYR 29 29 5073 1 . GLU 30 30 5073 1 . THR 31 31 5073 1 . SER 32 32 5073 1 . SER 33 33 5073 1 . LEU 34 34 5073 1 . CYS 35 35 5073 1 . SER 36 36 5073 1 . GLN 37 37 5073 1 . PRO 38 38 5073 1 . ALA 39 39 5073 1 . VAL 40 40 5073 1 . VAL 41 41 5073 1 . PHE 42 42 5073 1 . GLN 43 43 5073 1 . THR 44 44 5073 1 . LYS 45 45 5073 1 . ARG 46 46 5073 1 . SER 47 47 5073 1 . LYS 48 48 5073 1 . GLN 49 49 5073 1 . VAL 50 50 5073 1 . CYS 51 51 5073 1 . ALA 52 52 5073 1 . ASP 53 53 5073 1 . PRO 54 54 5073 1 . SER 55 55 5073 1 . GLU 56 56 5073 1 . SER 57 57 5073 1 . TRP 58 58 5073 1 . VAL 59 59 5073 1 . GLN 60 60 5073 1 . GLU 61 61 5073 1 . TYR 62 62 5073 1 . VAL 63 63 5073 1 . TYR 64 64 5073 1 . ASP 65 65 5073 1 . LEU 66 66 5073 1 . GLU 67 67 5073 1 . LEU 68 68 5073 1 . ASN 69 69 5073 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 5073 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MIP . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5073 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 5073 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MIP . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . 5073 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5073 _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 'MIP-1 beta' '[U-15N; U-13C]' . . 1 $MIP . . . 1 2 mM . . . . 5073 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5073 1 3 H2O . . . . . . . 90 . . % . . . . 5073 1 4 D2O . . . . . . . 10 . . % . . . . 5073 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5073 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 5073 1 pH 2.5 . n/a 5073 1 pressure 1 . atm 5073 1 temperature 298 . K 5073 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5073 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5073 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5073 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5073 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5073 _NMR_spectrometer.ID 1 _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 5073 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 600 . . . 5073 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 5073 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5073 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5073 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5073 1 stop_ 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 5073 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 . . . . . . ppm . . . . . . . . . 5073 1 H 1 . . . . . . ppm . . . . . . . . . 5073 1 N 15 . . . . . . ppm . . . . . . . . . 5073 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5073 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 13C-separated NOESY' 1 $sample_1 . 5073 1 2 '3D 15N-separated NOESY' 1 $sample_1 . 5073 1 3 HNHA 1 $sample_1 . 5073 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.Ambiguity_set_ID _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 PRO HA H 1 4.537 . . . . . . . . . . . . 5073 1 2 . 1 1 2 2 PRO HB3 H 1 1.892 . . . . . . . . . . . . 5073 1 3 . 1 1 2 2 PRO HB2 H 1 2.270 . . . . . . . . . . . . 5073 1 4 . 1 1 2 2 PRO HG2 H 1 1.983 . . . . . . . . . . . . 5073 1 5 . 1 1 2 2 PRO HG3 H 1 2.015 . . . . . . . . . . . . 5073 1 6 . 1 1 2 2 PRO HD2 H 1 3.727 . . . . . . . . . . . . 5073 1 7 . 1 1 2 2 PRO HD3 H 1 3.638 . . . . . . . . . . . . 5073 1 8 . 1 1 2 2 PRO CA C 13 63.148 . . . . . . . . . . . . 5073 1 9 . 1 1 2 2 PRO CB C 13 32.081 . . . . . . . . . . . . 5073 1 10 . 1 1 2 2 PRO CG C 13 27.245 . . . . . . . . . . . . 5073 1 11 . 1 1 2 2 PRO CD C 13 50.466 . . . . . . . . . . . . 5073 1 12 . 1 1 3 3 MET H H 1 8.606 . . . . . . . . . . . . 5073 1 13 . 1 1 3 3 MET N N 15 121.718 . . . . . . . . . . . . 5073 1 14 . 1 1 3 3 MET HA H 1 4.478 . . . . . . . . . . . . 5073 1 15 . 1 1 3 3 MET HB2 H 1 2.086 . . . . . . . . . . . . 5073 1 16 . 1 1 3 3 MET HB3 H 1 2.057 . . . . . . . . . . . . 5073 1 17 . 1 1 3 3 MET HG2 H 1 2.621 . . . . . . . . . . . . 5073 1 18 . 1 1 3 3 MET HG3 H 1 2.587 . . . . . . . . . . . . 5073 1 19 . 1 1 3 3 MET CA C 13 55.900 . . . . . . . . . . . . 5073 1 20 . 1 1 3 3 MET CB C 13 32.800 . . . . . . . . . . . . 5073 1 21 . 1 1 3 3 MET CG C 13 32.081 . . . . . . . . . . . . 5073 1 22 . 1 1 4 4 GLY H H 1 8.498 . . . . . . . . . . . . 5073 1 23 . 1 1 4 4 GLY N N 15 110.693 . . . . . . . . . . . . 5073 1 24 . 1 1 4 4 GLY HA2 H 1 3.997 . . . . . . . . . . . . 5073 1 25 . 1 1 4 4 GLY HA3 H 1 3.997 . . . . . . . . . . . . 5073 1 26 . 1 1 4 4 GLY CA C 13 45.203 . . . . . . . . . . . . 5073 1 27 . 1 1 5 5 SER H H 1 8.152 . . . . . . . . . . . . 5073 1 28 . 1 1 5 5 SER N N 15 115.365 . . . . . . . . . . . . 5073 1 29 . 1 1 5 5 SER HA H 1 4.479 . . . . . . . . . . . . 5073 1 30 . 1 1 5 5 SER HB2 H 1 3.853 . . . . . . . . . . . . 5073 1 31 . 1 1 5 5 SER CA C 13 58.324 . . . . . . . . . . . . 5073 1 32 . 1 1 5 5 SER CB C 13 64.110 . . . . . . . . . . . . 5073 1 33 . 1 1 6 6 ASP H H 1 8.424 . . . . . . . . . . . . 5073 1 34 . 1 1 6 6 ASP N N 15 121.781 . . . . . . . . . . . . 5073 1 35 . 1 1 6 6 ASP HA H 1 4.738 . . . . . . . . . . . . 5073 1 36 . 1 1 6 6 ASP HB2 H 1 2.939 . . . . . . . . . . . . 5073 1 37 . 1 1 6 6 ASP CA C 13 52.601 . . . . . . . . . . . . 5073 1 38 . 1 1 6 6 ASP CB C 13 38.642 . . . . . . . . . . . . 5073 1 39 . 1 1 8 8 PRO HA H 1 4.495 . . . . . . . . . . . . 5073 1 40 . 1 1 8 8 PRO HB2 H 1 2.845 . . . . . . . . . . . . 5073 1 41 . 1 1 8 8 PRO HB3 H 1 2.275 . . . . . . . . . . . . 5073 1 42 . 1 1 8 8 PRO HG2 H 1 1.979 . . . . . . . . . . . . 5073 1 43 . 1 1 8 8 PRO HG3 H 1 2.012 . . . . . . . . . . . . 5073 1 44 . 1 1 8 8 PRO HD2 H 1 3.725 . . . . . . . . . . . . 5073 1 45 . 1 1 8 8 PRO HD3 H 1 3.648 . . . . . . . . . . . . 5073 1 46 . 1 1 8 8 PRO CA C 13 63.330 . . . . . . . . . . . . 5073 1 47 . 1 1 8 8 PRO CB C 13 32.157 . . . . . . . . . . . . 5073 1 48 . 1 1 8 8 PRO CG C 13 27.299 . . . . . . . . . . . . 5073 1 49 . 1 1 8 8 PRO CD C 13 50.361 . . . . . . . . . . . . 5073 1 50 . 1 1 9 9 THR H H 1 8.195 . . . . . . . . . . . . 5073 1 51 . 1 1 9 9 THR N N 15 114.248 . . . . . . . . . . . . 5073 1 52 . 1 1 9 9 THR HA H 1 4.303 . . . . . . . . . . . . 5073 1 53 . 1 1 9 9 THR HB H 1 4.252 . . . . . . . . . . . . 5073 1 54 . 1 1 9 9 THR HG21 H 1 1.146 . . . . . . . . . . . . 5073 1 55 . 1 1 9 9 THR HG22 H 1 1.146 . . . . . . . . . . . . 5073 1 56 . 1 1 9 9 THR HG23 H 1 1.146 . . . . . . . . . . . . 5073 1 57 . 1 1 9 9 THR CA C 13 61.761 . . . . . . . . . . . . 5073 1 58 . 1 1 9 9 THR CB C 13 70.100 . . . . . . . . . . . . 5073 1 59 . 1 1 9 9 THR CG2 C 13 21.507 . . . . . . . . . . . . 5073 1 60 . 1 1 10 10 ALA H H 1 8.103 . . . . . . . . . . . . 5073 1 61 . 1 1 10 10 ALA N N 15 125.911 . . . . . . . . . . . . 5073 1 62 . 1 1 10 10 ALA HA H 1 4.449 . . . . . . . . . . . . 5073 1 63 . 1 1 10 10 ALA HB1 H 1 1.434 . . . . . . . . . . . . 5073 1 64 . 1 1 10 10 ALA HB2 H 1 1.434 . . . . . . . . . . . . 5073 1 65 . 1 1 10 10 ALA HB3 H 1 1.434 . . . . . . . . . . . . 5073 1 66 . 1 1 10 10 ALA CA C 13 52.388 . . . . . . . . . . . . 5073 1 67 . 1 1 10 10 ALA CB C 13 19.572 . . . . . . . . . . . . 5073 1 68 . 1 1 11 11 CYS H H 1 8.297 . . . . . . . . . . . . 5073 1 69 . 1 1 11 11 CYS N N 15 117.582 . . . . . . . . . . . . 5073 1 70 . 1 1 11 11 CYS HA H 1 5.066 . . . . . . . . . . . . 5073 1 71 . 1 1 11 11 CYS HB3 H 1 2.581 . . . . . . . . . . . . 5073 1 72 . 1 1 11 11 CYS HB2 H 1 3.492 . . . . . . . . . . . . 5073 1 73 . 1 1 11 11 CYS CA C 13 52.383 . . . . . . . . . . . . 5073 1 74 . 1 1 11 11 CYS CB C 13 39.463 . . . . . . . . . . . . 5073 1 75 . 1 1 12 12 CYS H H 1 9.345 . . . . . . . . . . . . 5073 1 76 . 1 1 12 12 CYS N N 15 120.869 . . . . . . . . . . . . 5073 1 77 . 1 1 12 12 CYS HA H 1 4.723 . . . . . . . . . . . . 5073 1 78 . 1 1 12 12 CYS HB2 H 1 2.773 . . . . . . . . . . . . 5073 1 79 . 1 1 12 12 CYS HB3 H 1 3.031 . . . . . . . . . . . . 5073 1 80 . 1 1 12 12 CYS CA C 13 56.137 . . . . . . . . . . . . 5073 1 81 . 1 1 12 12 CYS CB C 13 43.983 . . . . . . . . . . . . 5073 1 82 . 1 1 13 13 ALA H H 1 9.064 . . . . . . . . . . . . 5073 1 83 . 1 1 13 13 ALA N N 15 127.597 . . . . . . . . . . . . 5073 1 84 . 1 1 13 13 ALA HA H 1 4.199 . . . . . . . . . . . . 5073 1 85 . 1 1 13 13 ALA HB1 H 1 1.339 . . . . . . . . . . . . 5073 1 86 . 1 1 13 13 ALA HB2 H 1 1.339 . . . . . . . . . . . . 5073 1 87 . 1 1 13 13 ALA HB3 H 1 1.339 . . . . . . . . . . . . 5073 1 88 . 1 1 13 13 ALA CA C 13 52.388 . . . . . . . . . . . . 5073 1 89 . 1 1 13 13 ALA CB C 13 19.583 . . . . . . . . . . . . 5073 1 90 . 1 1 14 14 SER H H 1 7.445 . . . . . . . . . . . . 5073 1 91 . 1 1 14 14 SER N N 15 109.691 . . . . . . . . . . . . 5073 1 92 . 1 1 14 14 SER HA H 1 4.186 . . . . . . . . . . . . 5073 1 93 . 1 1 14 14 SER HB2 H 1 3.767 . . . . . . . . . . . . 5073 1 94 . 1 1 14 14 SER CA C 13 56.450 . . . . . . . . . . . . 5073 1 95 . 1 1 14 14 SER CB C 13 64.573 . . . . . . . . . . . . 5073 1 96 . 1 1 15 15 TYR H H 1 8.461 . . . . . . . . . . . . 5073 1 97 . 1 1 15 15 TYR N N 15 118.042 . . . . . . . . . . . . 5073 1 98 . 1 1 15 15 TYR HA H 1 4.863 . . . . . . . . . . . . 5073 1 99 . 1 1 15 15 TYR HB3 H 1 2.803 . . . . . . . . . . . . 5073 1 100 . 1 1 15 15 TYR HB2 H 1 3.187 . . . . . . . . . . . . 5073 1 101 . 1 1 15 15 TYR CA C 13 54.888 . . . . . . . . . . . . 5073 1 102 . 1 1 15 15 TYR CB C 13 40.829 . . . . . . . . . . . . 5073 1 103 . 1 1 16 16 THR H H 1 8.863 . . . . . . . . . . . . 5073 1 104 . 1 1 16 16 THR N N 15 116.877 . . . . . . . . . . . . 5073 1 105 . 1 1 16 16 THR HA H 1 4.462 . . . . . . . . . . . . 5073 1 106 . 1 1 16 16 THR HB H 1 4.433 . . . . . . . . . . . . 5073 1 107 . 1 1 16 16 THR HG21 H 1 1.541 . . . . . . . . . . . . 5073 1 108 . 1 1 16 16 THR HG22 H 1 1.541 . . . . . . . . . . . . 5073 1 109 . 1 1 16 16 THR HG23 H 1 1.541 . . . . . . . . . . . . 5073 1 110 . 1 1 16 16 THR CA C 13 62.698 . . . . . . . . . . . . 5073 1 111 . 1 1 16 16 THR CB C 13 69.541 . . . . . . . . . . . . 5073 1 112 . 1 1 16 16 THR CG2 C 13 20.189 . . . . . . . . . . . . 5073 1 113 . 1 1 17 17 ALA H H 1 8.792 . . . . . . . . . . . . 5073 1 114 . 1 1 17 17 ALA N N 15 129.570 . . . . . . . . . . . . 5073 1 115 . 1 1 17 17 ALA HA H 1 4.570 . . . . . . . . . . . . 5073 1 116 . 1 1 17 17 ALA HB1 H 1 1.514 . . . . . . . . . . . . 5073 1 117 . 1 1 17 17 ALA HB2 H 1 1.514 . . . . . . . . . . . . 5073 1 118 . 1 1 17 17 ALA HB3 H 1 1.514 . . . . . . . . . . . . 5073 1 119 . 1 1 17 17 ALA CA C 13 53.013 . . . . . . . . . . . . 5073 1 120 . 1 1 17 17 ALA CB C 13 20.009 . . . . . . . . . . . . 5073 1 121 . 1 1 18 18 ARG H H 1 7.899 . . . . . . . . . . . . 5073 1 122 . 1 1 18 18 ARG N N 15 118.926 . . . . . . . . . . . . 5073 1 123 . 1 1 18 18 ARG HA H 1 4.414 . . . . . . . . . . . . 5073 1 124 . 1 1 18 18 ARG HB3 H 1 1.589 . . . . . . . . . . . . 5073 1 125 . 1 1 18 18 ARG HB2 H 1 1.667 . . . . . . . . . . . . 5073 1 126 . 1 1 18 18 ARG HG2 H 1 1.550 . . . . . . . . . . . . 5073 1 127 . 1 1 18 18 ARG HD2 H 1 3.131 . . . . . . . . . . . . 5073 1 128 . 1 1 18 18 ARG CA C 13 54.575 . . . . . . . . . . . . 5073 1 129 . 1 1 18 18 ARG CB C 13 32.390 . . . . . . . . . . . . 5073 1 130 . 1 1 18 18 ARG CG C 13 26.852 . . . . . . . . . . . . 5073 1 131 . 1 1 18 18 ARG CD C 13 43.366 . . . . . . . . . . . . 5073 1 132 . 1 1 19 19 LYS H H 1 7.915 . . . . . . . . . . . . 5073 1 133 . 1 1 19 19 LYS N N 15 121.937 . . . . . . . . . . . . 5073 1 134 . 1 1 19 19 LYS HA H 1 2.143 . . . . . . . . . . . . 5073 1 135 . 1 1 19 19 LYS HB3 H 1 0.654 . . . . . . . . . . . . 5073 1 136 . 1 1 19 19 LYS HB2 H 1 0.868 . . . . . . . . . . . . 5073 1 137 . 1 1 19 19 LYS HG2 H 1 0.346 . . . . . . . . . . . . 5073 1 138 . 1 1 19 19 LYS HG3 H 1 0.116 . . . . . . . . . . . . 5073 1 139 . 1 1 19 19 LYS HD2 H 1 1.291 . . . . . . . . . . . . 5073 1 140 . 1 1 19 19 LYS HD3 H 1 1.245 . . . . . . . . . . . . 5073 1 141 . 1 1 19 19 LYS HE2 H 1 2.713 . . . . . . . . . . . . 5073 1 142 . 1 1 19 19 LYS CA C 13 56.137 . . . . . . . . . . . . 5073 1 143 . 1 1 19 19 LYS CB C 13 32.393 . . . . . . . . . . . . 5073 1 144 . 1 1 19 19 LYS CG C 13 23.958 . . . . . . . . . . . . 5073 1 145 . 1 1 19 19 LYS CD C 13 29.269 . . . . . . . . . . . . 5073 1 146 . 1 1 19 19 LYS CE C 13 41.766 . . . . . . . . . . . . 5073 1 147 . 1 1 20 20 LEU H H 1 5.206 . . . . . . . . . . . . 5073 1 148 . 1 1 20 20 LEU N N 15 126.150 . . . . . . . . . . . . 5073 1 149 . 1 1 21 21 PRO HA H 1 4.319 . . . . . . . . . . . . 5073 1 150 . 1 1 21 21 PRO HB3 H 1 1.646 . . . . . . . . . . . . 5073 1 151 . 1 1 21 21 PRO HB2 H 1 2.167 . . . . . . . . . . . . 5073 1 152 . 1 1 21 21 PRO HG2 H 1 1.666 . . . . . . . . . . . . 5073 1 153 . 1 1 21 21 PRO HG3 H 1 1.718 . . . . . . . . . . . . 5073 1 154 . 1 1 21 21 PRO HD2 H 1 3.148 . . . . . . . . . . . . 5073 1 155 . 1 1 21 21 PRO HD3 H 1 3.731 . . . . . . . . . . . . 5073 1 156 . 1 1 21 21 PRO CA C 13 62.386 . . . . . . . . . . . . 5073 1 157 . 1 1 21 21 PRO CB C 13 31.456 . . . . . . . . . . . . 5073 1 158 . 1 1 21 21 PRO CG C 13 27.632 . . . . . . . . . . . . 5073 1 159 . 1 1 21 21 PRO CD C 13 50.633 . . . . . . . . . . . . 5073 1 160 . 1 1 22 22 ARG H H 1 8.584 . . . . . . . . . . . . 5073 1 161 . 1 1 22 22 ARG N N 15 126.262 . . . . . . . . . . . . 5073 1 162 . 1 1 22 22 ARG HA H 1 3.479 . . . . . . . . . . . . 5073 1 163 . 1 1 22 22 ARG HB2 H 1 1.612 . . . . . . . . . . . . 5073 1 164 . 1 1 22 22 ARG HG2 H 1 1.138 . . . . . . . . . . . . 5073 1 165 . 1 1 22 22 ARG HG3 H 1 1.451 . . . . . . . . . . . . 5073 1 166 . 1 1 22 22 ARG HD2 H 1 2.713 . . . . . . . . . . . . 5073 1 167 . 1 1 22 22 ARG HD3 H 1 2.556 . . . . . . . . . . . . 5073 1 168 . 1 1 22 22 ARG CA C 13 58.637 . . . . . . . . . . . . 5073 1 169 . 1 1 22 22 ARG CB C 13 28.957 . . . . . . . . . . . . 5073 1 170 . 1 1 22 22 ARG CG C 13 27.152 . . . . . . . . . . . . 5073 1 171 . 1 1 22 22 ARG CD C 13 42.045 . . . . . . . . . . . . 5073 1 172 . 1 1 23 23 ASN H H 1 8.580 . . . . . . . . . . . . 5073 1 173 . 1 1 23 23 ASN N N 15 113.501 . . . . . . . . . . . . 5073 1 174 . 1 1 23 23 ASN HA H 1 4.510 . . . . . . . . . . . . 5073 1 175 . 1 1 23 23 ASN HB2 H 1 2.885 . . . . . . . . . . . . 5073 1 176 . 1 1 23 23 ASN HB3 H 1 2.747 . . . . . . . . . . . . 5073 1 177 . 1 1 23 23 ASN CA C 13 54.064 . . . . . . . . . . . . 5073 1 178 . 1 1 23 23 ASN CB C 13 36.767 . . . . . . . . . . . . 5073 1 179 . 1 1 24 24 PHE H H 1 7.854 . . . . . . . . . . . . 5073 1 180 . 1 1 24 24 PHE N N 15 118.236 . . . . . . . . . . . . 5073 1 181 . 1 1 24 24 PHE HA H 1 4.714 . . . . . . . . . . . . 5073 1 182 . 1 1 24 24 PHE HB2 H 1 3.201 . . . . . . . . . . . . 5073 1 183 . 1 1 24 24 PHE HD1 H 1 6.850 . . . . . . . . . . . . 5073 1 184 . 1 1 24 24 PHE CA C 13 56.862 . . . . . . . . . . . . 5073 1 185 . 1 1 24 24 PHE CB C 13 40.829 . . . . . . . . . . . . 5073 1 186 . 1 1 25 25 VAL H H 1 7.475 . . . . . . . . . . . . 5073 1 187 . 1 1 25 25 VAL N N 15 117.501 . . . . . . . . . . . . 5073 1 188 . 1 1 25 25 VAL HA H 1 4.099 . . . . . . . . . . . . 5073 1 189 . 1 1 25 25 VAL HB H 1 2.086 . . . . . . . . . . . . 5073 1 190 . 1 1 25 25 VAL HG11 H 1 0.929 . . . . . . . . . . . . 5073 1 191 . 1 1 25 25 VAL HG12 H 1 0.929 . . . . . . . . . . . . 5073 1 192 . 1 1 25 25 VAL HG13 H 1 0.929 . . . . . . . . . . . . 5073 1 193 . 1 1 25 25 VAL HG21 H 1 0.793 . . . . . . . . . . . . 5073 1 194 . 1 1 25 25 VAL HG22 H 1 0.793 . . . . . . . . . . . . 5073 1 195 . 1 1 25 25 VAL HG23 H 1 0.793 . . . . . . . . . . . . 5073 1 196 . 1 1 25 25 VAL CA C 13 62.698 . . . . . . . . . . . . 5073 1 197 . 1 1 25 25 VAL CB C 13 33.018 . . . . . . . . . . . . 5073 1 198 . 1 1 25 25 VAL CG1 C 13 23.068 . . . . . . . . . . . . 5073 1 199 . 1 1 25 25 VAL CG2 C 13 21.447 . . . . . . . . . . . . 5073 1 200 . 1 1 26 26 VAL H H 1 8.936 . . . . . . . . . . . . 5073 1 201 . 1 1 26 26 VAL N N 15 121.264 . . . . . . . . . . . . 5073 1 202 . 1 1 26 26 VAL HA H 1 4.352 . . . . . . . . . . . . 5073 1 203 . 1 1 26 26 VAL HB H 1 1.951 . . . . . . . . . . . . 5073 1 204 . 1 1 26 26 VAL HG11 H 1 0.853 . . . . . . . . . . . . 5073 1 205 . 1 1 26 26 VAL HG12 H 1 0.853 . . . . . . . . . . . . 5073 1 206 . 1 1 26 26 VAL HG13 H 1 0.853 . . . . . . . . . . . . 5073 1 207 . 1 1 26 26 VAL HG21 H 1 0.725 . . . . . . . . . . . . 5073 1 208 . 1 1 26 26 VAL HG22 H 1 0.725 . . . . . . . . . . . . 5073 1 209 . 1 1 26 26 VAL HG23 H 1 0.725 . . . . . . . . . . . . 5073 1 210 . 1 1 26 26 VAL CA C 13 62.386 . . . . . . . . . . . . 5073 1 211 . 1 1 26 26 VAL CB C 13 33.643 . . . . . . . . . . . . 5073 1 212 . 1 1 26 26 VAL CG1 C 13 21.147 . . . . . . . . . . . . 5073 1 213 . 1 1 26 26 VAL CG2 C 13 20.006 . . . . . . . . . . . . 5073 1 214 . 1 1 27 27 ASP H H 1 8.030 . . . . . . . . . . . . 5073 1 215 . 1 1 27 27 ASP N N 15 114.878 . . . . . . . . . . . . 5073 1 216 . 1 1 27 27 ASP HA H 1 4.961 . . . . . . . . . . . . 5073 1 217 . 1 1 27 27 ASP HB2 H 1 3.115 . . . . . . . . . . . . 5073 1 218 . 1 1 27 27 ASP HB3 H 1 3.061 . . . . . . . . . . . . 5073 1 219 . 1 1 27 27 ASP CA C 13 52.701 . . . . . . . . . . . . 5073 1 220 . 1 1 27 27 ASP CB C 13 40.512 . . . . . . . . . . . . 5073 1 221 . 1 1 28 28 TYR H H 1 8.566 . . . . . . . . . . . . 5073 1 222 . 1 1 28 28 TYR N N 15 117.692 . . . . . . . . . . . . 5073 1 223 . 1 1 28 28 TYR HA H 1 5.918 . . . . . . . . . . . . 5073 1 224 . 1 1 28 28 TYR HB3 H 1 2.451 . . . . . . . . . . . . 5073 1 225 . 1 1 28 28 TYR HB2 H 1 2.816 . . . . . . . . . . . . 5073 1 226 . 1 1 28 28 TYR HD1 H 1 6.775 . . . . . . . . . . . . 5073 1 227 . 1 1 28 28 TYR CA C 13 56.137 . . . . . . . . . . . . 5073 1 228 . 1 1 28 28 TYR CB C 13 42.703 . . . . . . . . . . . . 5073 1 229 . 1 1 29 29 TYR H H 1 8.578 . . . . . . . . . . . . 5073 1 230 . 1 1 29 29 TYR N N 15 115.295 . . . . . . . . . . . . 5073 1 231 . 1 1 29 29 TYR HA H 1 4.405 . . . . . . . . . . . . 5073 1 232 . 1 1 29 29 TYR HB2 H 1 2.968 . . . . . . . . . . . . 5073 1 233 . 1 1 29 29 TYR HD1 H 1 6.810 . . . . . . . . . . . . 5073 1 234 . 1 1 29 29 TYR CA C 13 56.762 . . . . . . . . . . . . 5073 1 235 . 1 1 29 29 TYR CB C 13 40.204 . . . . . . . . . . . . 5073 1 236 . 1 1 30 30 GLU H H 1 8.875 . . . . . . . . . . . . 5073 1 237 . 1 1 30 30 GLU N N 15 119.744 . . . . . . . . . . . . 5073 1 238 . 1 1 30 30 GLU HA H 1 5.102 . . . . . . . . . . . . 5073 1 239 . 1 1 30 30 GLU HB3 H 1 2.019 . . . . . . . . . . . . 5073 1 240 . 1 1 30 30 GLU HB2 H 1 2.270 . . . . . . . . . . . . 5073 1 241 . 1 1 30 30 GLU HG2 H 1 2.538 . . . . . . . . . . . . 5073 1 242 . 1 1 30 30 GLU HG3 H 1 2.622 . . . . . . . . . . . . 5073 1 243 . 1 1 30 30 GLU CA C 13 54.575 . . . . . . . . . . . . 5073 1 244 . 1 1 30 30 GLU CB C 13 29.581 . . . . . . . . . . . . 5073 1 245 . 1 1 30 30 GLU CG C 13 33.097 . . . . . . . . . . . . 5073 1 246 . 1 1 31 31 THR H H 1 8.217 . . . . . . . . . . . . 5073 1 247 . 1 1 31 31 THR N N 15 112.539 . . . . . . . . . . . . 5073 1 248 . 1 1 31 31 THR HA H 1 4.501 . . . . . . . . . . . . 5073 1 249 . 1 1 31 31 THR HB H 1 4.969 . . . . . . . . . . . . 5073 1 250 . 1 1 31 31 THR HG21 H 1 1.306 . . . . . . . . . . . . 5073 1 251 . 1 1 31 31 THR HG22 H 1 1.306 . . . . . . . . . . . . 5073 1 252 . 1 1 31 31 THR HG23 H 1 1.306 . . . . . . . . . . . . 5073 1 253 . 1 1 31 31 THR CA C 13 62.073 . . . . . . . . . . . . 5073 1 254 . 1 1 31 31 THR CB C 13 71.146 . . . . . . . . . . . . 5073 1 255 . 1 1 31 31 THR CG2 C 13 22.948 . . . . . . . . . . . . 5073 1 256 . 1 1 32 32 SER H H 1 8.883 . . . . . . . . . . . . 5073 1 257 . 1 1 32 32 SER N N 15 115.186 . . . . . . . . . . . . 5073 1 258 . 1 1 32 32 SER HA H 1 4.439 . . . . . . . . . . . . 5073 1 259 . 1 1 32 32 SER HB3 H 1 3.952 . . . . . . . . . . . . 5073 1 260 . 1 1 32 32 SER HB2 H 1 4.203 . . . . . . . . . . . . 5073 1 261 . 1 1 32 32 SER CA C 13 58.637 . . . . . . . . . . . . 5073 1 262 . 1 1 32 32 SER CB C 13 63.948 . . . . . . . . . . . . 5073 1 263 . 1 1 33 33 SER H H 1 8.997 . . . . . . . . . . . . 5073 1 264 . 1 1 33 33 SER N N 15 123.909 . . . . . . . . . . . . 5073 1 265 . 1 1 33 33 SER HA H 1 4.342 . . . . . . . . . . . . 5073 1 266 . 1 1 33 33 SER HB2 H 1 4.051 . . . . . . . . . . . . 5073 1 267 . 1 1 33 33 SER HB3 H 1 4.012 . . . . . . . . . . . . 5073 1 268 . 1 1 33 33 SER CA C 13 60.511 . . . . . . . . . . . . 5073 1 269 . 1 1 33 33 SER CB C 13 62.386 . . . . . . . . . . . . 5073 1 270 . 1 1 34 34 LEU H H 1 8.161 . . . . . . . . . . . . 5073 1 271 . 1 1 34 34 LEU N N 15 120.151 . . . . . . . . . . . . 5073 1 272 . 1 1 34 34 LEU HA H 1 4.281 . . . . . . . . . . . . 5073 1 273 . 1 1 34 34 LEU HB2 H 1 1.581 . . . . . . . . . . . . 5073 1 274 . 1 1 34 34 LEU HG H 1 1.589 . . . . . . . . . . . . 5073 1 275 . 1 1 34 34 LEU HD11 H 1 0.827 . . . . . . . . . . . . 5073 1 276 . 1 1 34 34 LEU HD12 H 1 0.827 . . . . . . . . . . . . 5073 1 277 . 1 1 34 34 LEU HD13 H 1 0.827 . . . . . . . . . . . . 5073 1 278 . 1 1 34 34 LEU HD21 H 1 0.784 . . . . . . . . . . . . 5073 1 279 . 1 1 34 34 LEU HD22 H 1 0.784 . . . . . . . . . . . . 5073 1 280 . 1 1 34 34 LEU HD23 H 1 0.784 . . . . . . . . . . . . 5073 1 281 . 1 1 34 34 LEU CA C 13 55.750 . . . . . . . . . . . . 5073 1 282 . 1 1 34 34 LEU CB C 13 42.078 . . . . . . . . . . . . 5073 1 283 . 1 1 34 34 LEU CG C 13 27.132 . . . . . . . . . . . . 5073 1 284 . 1 1 34 34 LEU CD1 C 13 25.000 . . . . . . . . . . . . 5073 1 285 . 1 1 34 34 LEU CD2 C 13 22.828 . . . . . . . . . . . . 5073 1 286 . 1 1 35 35 CYS H H 1 7.514 . . . . . . . . . . . . 5073 1 287 . 1 1 35 35 CYS N N 15 118.485 . . . . . . . . . . . . 5073 1 288 . 1 1 35 35 CYS HA H 1 4.670 . . . . . . . . . . . . 5073 1 289 . 1 1 35 35 CYS HB3 H 1 2.733 . . . . . . . . . . . . 5073 1 290 . 1 1 35 35 CYS HB2 H 1 3.597 . . . . . . . . . . . . 5073 1 291 . 1 1 35 35 CYS CA C 13 54.263 . . . . . . . . . . . . 5073 1 292 . 1 1 35 35 CYS CB C 13 38.642 . . . . . . . . . . . . 5073 1 293 . 1 1 36 36 SER H H 1 8.741 . . . . . . . . . . . . 5073 1 294 . 1 1 36 36 SER N N 15 118.146 . . . . . . . . . . . . 5073 1 295 . 1 1 36 36 SER HA H 1 4.109 . . . . . . . . . . . . 5073 1 296 . 1 1 36 36 SER HB2 H 1 3.922 . . . . . . . . . . . . 5073 1 297 . 1 1 36 36 SER CA C 13 61.136 . . . . . . . . . . . . 5073 1 298 . 1 1 36 36 SER CB C 13 62.698 . . . . . . . . . . . . 5073 1 299 . 1 1 37 37 GLN H H 1 7.984 . . . . . . . . . . . . 5073 1 300 . 1 1 37 37 GLN N N 15 118.329 . . . . . . . . . . . . 5073 1 301 . 1 1 37 37 GLN HA H 1 4.902 . . . . . . . . . . . . 5073 1 302 . 1 1 37 37 GLN HB2 H 1 1.898 . . . . . . . . . . . . 5073 1 303 . 1 1 37 37 GLN HB3 H 1 1.945 . . . . . . . . . . . . 5073 1 304 . 1 1 37 37 GLN HG2 H 1 2.217 . . . . . . . . . . . . 5073 1 305 . 1 1 37 37 GLN HG3 H 1 2.083 . . . . . . . . . . . . 5073 1 306 . 1 1 37 37 GLN CA C 13 52.388 . . . . . . . . . . . . 5073 1 307 . 1 1 37 37 GLN CB C 13 29.269 . . . . . . . . . . . . 5073 1 308 . 1 1 37 37 GLN CG C 13 32.393 . . . . . . . . . . . . 5073 1 309 . 1 1 38 38 PRO HA H 1 4.465 . . . . . . . . . . . . 5073 1 310 . 1 1 38 38 PRO HB3 H 1 1.806 . . . . . . . . . . . . 5073 1 311 . 1 1 38 38 PRO HB2 H 1 2.204 . . . . . . . . . . . . 5073 1 312 . 1 1 38 38 PRO HG2 H 1 1.988 . . . . . . . . . . . . 5073 1 313 . 1 1 38 38 PRO HG3 H 1 2.001 . . . . . . . . . . . . 5073 1 314 . 1 1 38 38 PRO HD2 H 1 3.737 . . . . . . . . . . . . 5073 1 315 . 1 1 38 38 PRO HD3 H 1 3.643 . . . . . . . . . . . . 5073 1 316 . 1 1 38 38 PRO CA C 13 62.522 . . . . . . . . . . . . 5073 1 317 . 1 1 38 38 PRO CB C 13 32.706 . . . . . . . . . . . . 5073 1 318 . 1 1 38 38 PRO CG C 13 27.092 . . . . . . . . . . . . 5073 1 319 . 1 1 38 38 PRO CD C 13 50.573 . . . . . . . . . . . . 5073 1 320 . 1 1 39 39 ALA H H 1 8.137 . . . . . . . . . . . . 5073 1 321 . 1 1 39 39 ALA N N 15 120.856 . . . . . . . . . . . . 5073 1 322 . 1 1 39 39 ALA HA H 1 4.855 . . . . . . . . . . . . 5073 1 323 . 1 1 39 39 ALA HB1 H 1 1.600 . . . . . . . . . . . . 5073 1 324 . 1 1 39 39 ALA HB2 H 1 1.600 . . . . . . . . . . . . 5073 1 325 . 1 1 39 39 ALA HB3 H 1 1.600 . . . . . . . . . . . . 5073 1 326 . 1 1 39 39 ALA CA C 13 52.701 . . . . . . . . . . . . 5073 1 327 . 1 1 39 39 ALA CB C 13 24.554 . . . . . . . . . . . . 5073 1 328 . 1 1 40 40 VAL H H 1 8.064 . . . . . . . . . . . . 5073 1 329 . 1 1 40 40 VAL N N 15 121.123 . . . . . . . . . . . . 5073 1 330 . 1 1 40 40 VAL HA H 1 4.140 . . . . . . . . . . . . 5073 1 331 . 1 1 40 40 VAL HB H 1 1.134 . . . . . . . . . . . . 5073 1 332 . 1 1 40 40 VAL HG21 H 1 0.560 . . . . . . . . . . . . 5073 1 333 . 1 1 40 40 VAL HG22 H 1 0.560 . . . . . . . . . . . . 5073 1 334 . 1 1 40 40 VAL HG23 H 1 0.560 . . . . . . . . . . . . 5073 1 335 . 1 1 40 40 VAL HG11 H 1 -0.114 . . . . . . . . . . . . 5073 1 336 . 1 1 40 40 VAL HG12 H 1 -0.114 . . . . . . . . . . . . 5073 1 337 . 1 1 40 40 VAL HG13 H 1 -0.114 . . . . . . . . . . . . 5073 1 338 . 1 1 40 40 VAL CA C 13 61.761 . . . . . . . . . . . . 5073 1 339 . 1 1 40 40 VAL CB C 13 33.955 . . . . . . . . . . . . 5073 1 340 . 1 1 40 40 VAL CG2 C 13 21.729 . . . . . . . . . . . . 5073 1 341 . 1 1 40 40 VAL CG1 C 13 21.100 . . . . . . . . . . . . 5073 1 342 . 1 1 41 41 VAL H H 1 8.882 . . . . . . . . . . . . 5073 1 343 . 1 1 41 41 VAL N N 15 126.885 . . . . . . . . . . . . 5073 1 344 . 1 1 41 41 VAL HA H 1 4.536 . . . . . . . . . . . . 5073 1 345 . 1 1 41 41 VAL HB H 1 0.576 . . . . . . . . . . . . 5073 1 346 . 1 1 41 41 VAL HG11 H 1 0.555 . . . . . . . . . . . . 5073 1 347 . 1 1 41 41 VAL HG12 H 1 0.555 . . . . . . . . . . . . 5073 1 348 . 1 1 41 41 VAL HG13 H 1 0.555 . . . . . . . . . . . . 5073 1 349 . 1 1 41 41 VAL HG21 H 1 0.570 . . . . . . . . . . . . 5073 1 350 . 1 1 41 41 VAL HG22 H 1 0.570 . . . . . . . . . . . . 5073 1 351 . 1 1 41 41 VAL HG23 H 1 0.570 . . . . . . . . . . . . 5073 1 352 . 1 1 41 41 VAL CA C 13 60.199 . . . . . . . . . . . . 5073 1 353 . 1 1 41 41 VAL CB C 13 31.996 . . . . . . . . . . . . 5073 1 354 . 1 1 41 41 VAL CG1 C 13 22.047 . . . . . . . . . . . . 5073 1 355 . 1 1 41 41 VAL CG2 C 13 22.370 . . . . . . . . . . . . 5073 1 356 . 1 1 42 42 PHE H H 1 9.040 . . . . . . . . . . . . 5073 1 357 . 1 1 42 42 PHE N N 15 123.337 . . . . . . . . . . . . 5073 1 358 . 1 1 42 42 PHE HA H 1 5.248 . . . . . . . . . . . . 5073 1 359 . 1 1 42 42 PHE HB3 H 1 2.809 . . . . . . . . . . . . 5073 1 360 . 1 1 42 42 PHE HB2 H 1 3.031 . . . . . . . . . . . . 5073 1 361 . 1 1 42 42 PHE HD1 H 1 7.260 . . . . . . . . . . . . 5073 1 362 . 1 1 42 42 PHE CA C 13 57.074 . . . . . . . . . . . . 5073 1 363 . 1 1 42 42 PHE CB C 13 41.453 . . . . . . . . . . . . 5073 1 364 . 1 1 43 43 GLN H H 1 8.582 . . . . . . . . . . . . 5073 1 365 . 1 1 43 43 GLN N N 15 121.044 . . . . . . . . . . . . 5073 1 366 . 1 1 43 43 GLN HA H 1 5.133 . . . . . . . . . . . . 5073 1 367 . 1 1 43 43 GLN HB2 H 1 2.055 . . . . . . . . . . . . 5073 1 368 . 1 1 43 43 GLN HG2 H 1 2.393 . . . . . . . . . . . . 5073 1 369 . 1 1 43 43 GLN HG3 H 1 2.357 . . . . . . . . . . . . 5073 1 370 . 1 1 43 43 GLN CA C 13 54.888 . . . . . . . . . . . . 5073 1 371 . 1 1 43 43 GLN CB C 13 30.209 . . . . . . . . . . . . 5073 1 372 . 1 1 43 43 GLN CG C 13 34.178 . . . . . . . . . . . . 5073 1 373 . 1 1 44 44 THR H H 1 8.922 . . . . . . . . . . . . 5073 1 374 . 1 1 44 44 THR N N 15 115.843 . . . . . . . . . . . . 5073 1 375 . 1 1 44 44 THR HA H 1 5.474 . . . . . . . . . . . . 5073 1 376 . 1 1 44 44 THR HB H 1 4.167 . . . . . . . . . . . . 5073 1 377 . 1 1 44 44 THR HG21 H 1 1.160 . . . . . . . . . . . . 5073 1 378 . 1 1 44 44 THR HG22 H 1 1.160 . . . . . . . . . . . . 5073 1 379 . 1 1 44 44 THR HG23 H 1 1.160 . . . . . . . . . . . . 5073 1 380 . 1 1 44 44 THR CA C 13 59.574 . . . . . . . . . . . . 5073 1 381 . 1 1 44 44 THR CB C 13 72.383 . . . . . . . . . . . . 5073 1 382 . 1 1 44 44 THR CG2 C 13 21.567 . . . . . . . . . . . . 5073 1 383 . 1 1 45 45 LYS H H 1 8.201 . . . . . . . . . . . . 5073 1 384 . 1 1 45 45 LYS N N 15 118.804 . . . . . . . . . . . . 5073 1 385 . 1 1 45 45 LYS HA H 1 4.064 . . . . . . . . . . . . 5073 1 386 . 1 1 45 45 LYS HB3 H 1 1.639 . . . . . . . . . . . . 5073 1 387 . 1 1 45 45 LYS HB2 H 1 1.846 . . . . . . . . . . . . 5073 1 388 . 1 1 45 45 LYS HG2 H 1 1.426 . . . . . . . . . . . . 5073 1 389 . 1 1 45 45 LYS HG3 H 1 1.351 . . . . . . . . . . . . 5073 1 390 . 1 1 45 45 LYS HD2 H 1 1.680 . . . . . . . . . . . . 5073 1 391 . 1 1 45 45 LYS HE2 H 1 2.863 . . . . . . . . . . . . 5073 1 392 . 1 1 45 45 LYS CA C 13 58.324 . . . . . . . . . . . . 5073 1 393 . 1 1 45 45 LYS CB C 13 32.706 . . . . . . . . . . . . 5073 1 394 . 1 1 45 45 LYS CG C 13 26.145 . . . . . . . . . . . . 5073 1 395 . 1 1 45 45 LYS CD C 13 29.074 . . . . . . . . . . . . 5073 1 396 . 1 1 45 45 LYS CE C 13 42.105 . . . . . . . . . . . . 5073 1 397 . 1 1 46 46 ARG H H 1 7.679 . . . . . . . . . . . . 5073 1 398 . 1 1 46 46 ARG N N 15 115.776 . . . . . . . . . . . . 5073 1 399 . 1 1 46 46 ARG HA H 1 4.511 . . . . . . . . . . . . 5073 1 400 . 1 1 46 46 ARG HB2 H 1 1.628 . . . . . . . . . . . . 5073 1 401 . 1 1 46 46 ARG HB3 H 1 2.069 . . . . . . . . . . . . 5073 1 402 . 1 1 46 46 ARG HG2 H 1 1.562 . . . . . . . . . . . . 5073 1 403 . 1 1 46 46 ARG HG3 H 1 1.665 . . . . . . . . . . . . 5073 1 404 . 1 1 46 46 ARG HD2 H 1 3.193 . . . . . . . . . . . . 5073 1 405 . 1 1 46 46 ARG CA C 13 55.618 . . . . . . . . . . . . 5073 1 406 . 1 1 46 46 ARG CB C 13 30.206 . . . . . . . . . . . . 5073 1 407 . 1 1 46 46 ARG CG C 13 27.452 . . . . . . . . . . . . 5073 1 408 . 1 1 46 46 ARG CD C 13 43.066 . . . . . . . . . . . . 5073 1 409 . 1 1 47 47 SER H H 1 7.888 . . . . . . . . . . . . 5073 1 410 . 1 1 47 47 SER N N 15 112.539 . . . . . . . . . . . . 5073 1 411 . 1 1 47 47 SER HA H 1 4.300 . . . . . . . . . . . . 5073 1 412 . 1 1 47 47 SER HB2 H 1 3.949 . . . . . . . . . . . . 5073 1 413 . 1 1 47 47 SER CA C 13 58.637 . . . . . . . . . . . . 5073 1 414 . 1 1 47 47 SER CB C 13 62.323 . . . . . . . . . . . . 5073 1 415 . 1 1 48 48 LYS H H 1 7.655 . . . . . . . . . . . . 5073 1 416 . 1 1 48 48 LYS N N 15 119.885 . . . . . . . . . . . . 5073 1 417 . 1 1 48 48 LYS HA H 1 4.520 . . . . . . . . . . . . 5073 1 418 . 1 1 48 48 LYS HB2 H 1 1.767 . . . . . . . . . . . . 5073 1 419 . 1 1 48 48 LYS HB3 H 1 1.841 . . . . . . . . . . . . 5073 1 420 . 1 1 48 48 LYS HG2 H 1 1.448 . . . . . . . . . . . . 5073 1 421 . 1 1 48 48 LYS HG3 H 1 1.346 . . . . . . . . . . . . 5073 1 422 . 1 1 48 48 LYS HD2 H 1 1.661 . . . . . . . . . . . . 5073 1 423 . 1 1 48 48 LYS HE2 H 1 2.981 . . . . . . . . . . . . 5073 1 424 . 1 1 48 48 LYS CA C 13 55.200 . . . . . . . . . . . . 5073 1 425 . 1 1 48 48 LYS CB C 13 33.490 . . . . . . . . . . . . 5073 1 426 . 1 1 48 48 LYS CG C 13 24.870 . . . . . . . . . . . . 5073 1 427 . 1 1 48 48 LYS CD C 13 28.713 . . . . . . . . . . . . 5073 1 428 . 1 1 48 48 LYS CE C 13 42.285 . . . . . . . . . . . . 5073 1 429 . 1 1 49 49 GLN H H 1 8.452 . . . . . . . . . . . . 5073 1 430 . 1 1 49 49 GLN N N 15 120.339 . . . . . . . . . . . . 5073 1 431 . 1 1 49 49 GLN HA H 1 5.038 . . . . . . . . . . . . 5073 1 432 . 1 1 49 49 GLN HB2 H 1 1.946 . . . . . . . . . . . . 5073 1 433 . 1 1 49 49 GLN HG2 H 1 2.272 . . . . . . . . . . . . 5073 1 434 . 1 1 49 49 GLN HG3 H 1 2.358 . . . . . . . . . . . . 5073 1 435 . 1 1 49 49 GLN CA C 13 55.496 . . . . . . . . . . . . 5073 1 436 . 1 1 49 49 GLN CB C 13 30.581 . . . . . . . . . . . . 5073 1 437 . 1 1 49 49 GLN CG C 13 34.238 . . . . . . . . . . . . 5073 1 438 . 1 1 50 50 VAL H H 1 9.086 . . . . . . . . . . . . 5073 1 439 . 1 1 50 50 VAL N N 15 124.634 . . . . . . . . . . . . 5073 1 440 . 1 1 50 50 VAL HA H 1 4.385 . . . . . . . . . . . . 5073 1 441 . 1 1 50 50 VAL HB H 1 2.205 . . . . . . . . . . . . 5073 1 442 . 1 1 50 50 VAL HG11 H 1 1.203 . . . . . . . . . . . . 5073 1 443 . 1 1 50 50 VAL HG12 H 1 1.203 . . . . . . . . . . . . 5073 1 444 . 1 1 50 50 VAL HG13 H 1 1.203 . . . . . . . . . . . . 5073 1 445 . 1 1 50 50 VAL HG21 H 1 1.037 . . . . . . . . . . . . 5073 1 446 . 1 1 50 50 VAL HG22 H 1 1.037 . . . . . . . . . . . . 5073 1 447 . 1 1 50 50 VAL HG23 H 1 1.037 . . . . . . . . . . . . 5073 1 448 . 1 1 50 50 VAL CA C 13 61.761 . . . . . . . . . . . . 5073 1 449 . 1 1 50 50 VAL CB C 13 34.893 . . . . . . . . . . . . 5073 1 450 . 1 1 50 50 VAL CG1 C 13 21.458 . . . . . . . . . . . . 5073 1 451 . 1 1 50 50 VAL CG2 C 13 21.146 . . . . . . . . . . . . 5073 1 452 . 1 1 51 51 CYS H H 1 8.939 . . . . . . . . . . . . 5073 1 453 . 1 1 51 51 CYS N N 15 126.325 . . . . . . . . . . . . 5073 1 454 . 1 1 51 51 CYS HA H 1 4.875 . . . . . . . . . . . . 5073 1 455 . 1 1 51 51 CYS HB2 H 1 2.929 . . . . . . . . . . . . 5073 1 456 . 1 1 51 51 CYS HB3 H 1 3.716 . . . . . . . . . . . . 5073 1 457 . 1 1 51 51 CYS CA C 13 58.324 . . . . . . . . . . . . 5073 1 458 . 1 1 51 51 CYS CB C 13 47.702 . . . . . . . . . . . . 5073 1 459 . 1 1 52 52 ALA H H 1 9.957 . . . . . . . . . . . . 5073 1 460 . 1 1 52 52 ALA N N 15 127.603 . . . . . . . . . . . . 5073 1 461 . 1 1 52 52 ALA HA H 1 4.995 . . . . . . . . . . . . 5073 1 462 . 1 1 52 52 ALA HB1 H 1 1.275 . . . . . . . . . . . . 5073 1 463 . 1 1 52 52 ALA HB2 H 1 1.275 . . . . . . . . . . . . 5073 1 464 . 1 1 52 52 ALA HB3 H 1 1.275 . . . . . . . . . . . . 5073 1 465 . 1 1 52 52 ALA CA C 13 50.826 . . . . . . . . . . . . 5073 1 466 . 1 1 52 52 ALA CB C 13 24.270 . . . . . . . . . . . . 5073 1 467 . 1 1 53 53 ASP H H 1 8.299 . . . . . . . . . . . . 5073 1 468 . 1 1 53 53 ASP N N 15 121.248 . . . . . . . . . . . . 5073 1 469 . 1 1 53 53 ASP HA H 1 3.570 . . . . . . . . . . . . 5073 1 470 . 1 1 53 53 ASP HB2 H 1 1.595 . . . . . . . . . . . . 5073 1 471 . 1 1 53 53 ASP HB3 H 1 2.490 . . . . . . . . . . . . 5073 1 472 . 1 1 53 53 ASP CA C 13 50.191 . . . . . . . . . . . . 5073 1 473 . 1 1 53 53 ASP CB C 13 39.266 . . . . . . . . . . . . 5073 1 474 . 1 1 54 54 PRO HA H 1 3.893 . . . . . . . . . . . . 5073 1 475 . 1 1 54 54 PRO HB3 H 1 1.888 . . . . . . . . . . . . 5073 1 476 . 1 1 54 54 PRO HB2 H 1 2.099 . . . . . . . . . . . . 5073 1 477 . 1 1 54 54 PRO HG2 H 1 1.699 . . . . . . . . . . . . 5073 1 478 . 1 1 54 54 PRO HG3 H 1 1.802 . . . . . . . . . . . . 5073 1 479 . 1 1 54 54 PRO HD2 H 1 3.633 . . . . . . . . . . . . 5073 1 480 . 1 1 54 54 PRO HD3 H 1 4.189 . . . . . . . . . . . . 5073 1 481 . 1 1 54 54 PRO CA C 13 63.635 . . . . . . . . . . . . 5073 1 482 . 1 1 54 54 PRO CB C 13 32.081 . . . . . . . . . . . . 5073 1 483 . 1 1 54 54 PRO CG C 13 27.152 . . . . . . . . . . . . 5073 1 484 . 1 1 54 54 PRO CD C 13 51.233 . . . . . . . . . . . . 5073 1 485 . 1 1 55 55 SER H H 1 7.429 . . . . . . . . . . . . 5073 1 486 . 1 1 55 55 SER N N 15 109.675 . . . . . . . . . . . . 5073 1 487 . 1 1 55 55 SER HA H 1 4.188 . . . . . . . . . . . . 5073 1 488 . 1 1 55 55 SER HB2 H 1 3.751 . . . . . . . . . . . . 5073 1 489 . 1 1 55 55 SER CA C 13 58.949 . . . . . . . . . . . . 5073 1 490 . 1 1 55 55 SER CB C 13 63.323 . . . . . . . . . . . . 5073 1 491 . 1 1 56 56 GLU H H 1 7.327 . . . . . . . . . . . . 5073 1 492 . 1 1 56 56 GLU N N 15 121.013 . . . . . . . . . . . . 5073 1 493 . 1 1 56 56 GLU HA H 1 4.202 . . . . . . . . . . . . 5073 1 494 . 1 1 56 56 GLU HB3 H 1 1.739 . . . . . . . . . . . . 5073 1 495 . 1 1 56 56 GLU HB2 H 1 1.794 . . . . . . . . . . . . 5073 1 496 . 1 1 56 56 GLU HG2 H 1 2.487 . . . . . . . . . . . . 5073 1 497 . 1 1 56 56 GLU HG3 H 1 2.342 . . . . . . . . . . . . 5073 1 498 . 1 1 56 56 GLU CA C 13 55.363 . . . . . . . . . . . . 5073 1 499 . 1 1 56 56 GLU CB C 13 28.957 . . . . . . . . . . . . 5073 1 500 . 1 1 56 56 GLU CG C 13 33.517 . . . . . . . . . . . . 5073 1 501 . 1 1 57 57 SER H H 1 9.014 . . . . . . . . . . . . 5073 1 502 . 1 1 57 57 SER N N 15 120.997 . . . . . . . . . . . . 5073 1 503 . 1 1 57 57 SER HA H 1 4.019 . . . . . . . . . . . . 5073 1 504 . 1 1 57 57 SER HB2 H 1 3.992 . . . . . . . . . . . . 5073 1 505 . 1 1 57 57 SER CA C 13 62.257 . . . . . . . . . . . . 5073 1 506 . 1 1 57 57 SER CB C 13 62.257 . . . . . . . . . . . . 5073 1 507 . 1 1 58 58 TRP H H 1 8.031 . . . . . . . . . . . . 5073 1 508 . 1 1 58 58 TRP N N 15 119.278 . . . . . . . . . . . . 5073 1 509 . 1 1 58 58 TRP HA H 1 4.305 . . . . . . . . . . . . 5073 1 510 . 1 1 58 58 TRP HB2 H 1 3.076 . . . . . . . . . . . . 5073 1 511 . 1 1 58 58 TRP NE1 N 15 130.240 . . . . . . . . . . . . 5073 1 512 . 1 1 58 58 TRP HE1 H 1 9.910 . . . . . . . . . . . . 5073 1 513 . 1 1 58 58 TRP HD1 H 1 7.570 . . . . . . . . . . . . 5073 1 514 . 1 1 58 58 TRP HZ2 H 1 7.280 . . . . . . . . . . . . 5073 1 515 . 1 1 58 58 TRP CA C 13 58.949 . . . . . . . . . . . . 5073 1 516 . 1 1 58 58 TRP CB C 13 27.082 . . . . . . . . . . . . 5073 1 517 . 1 1 59 59 VAL H H 1 5.688 . . . . . . . . . . . . 5073 1 518 . 1 1 59 59 VAL N N 15 122.723 . . . . . . . . . . . . 5073 1 519 . 1 1 59 59 VAL HA H 1 2.747 . . . . . . . . . . . . 5073 1 520 . 1 1 59 59 VAL HB H 1 1.733 . . . . . . . . . . . . 5073 1 521 . 1 1 59 59 VAL HG21 H 1 -0.708 . . . . . . . . . . . . 5073 1 522 . 1 1 59 59 VAL HG22 H 1 -0.708 . . . . . . . . . . . . 5073 1 523 . 1 1 59 59 VAL HG23 H 1 -0.708 . . . . . . . . . . . . 5073 1 524 . 1 1 59 59 VAL HG11 H 1 0.369 . . . . . . . . . . . . 5073 1 525 . 1 1 59 59 VAL HG12 H 1 0.369 . . . . . . . . . . . . 5073 1 526 . 1 1 59 59 VAL HG13 H 1 0.369 . . . . . . . . . . . . 5073 1 527 . 1 1 59 59 VAL CA C 13 65.510 . . . . . . . . . . . . 5073 1 528 . 1 1 59 59 VAL CB C 13 31.000 . . . . . . . . . . . . 5073 1 529 . 1 1 59 59 VAL CG2 C 13 21.600 . . . . . . . . . . . . 5073 1 530 . 1 1 59 59 VAL CG1 C 13 20.885 . . . . . . . . . . . . 5073 1 531 . 1 1 60 60 GLN H H 1 7.172 . . . . . . . . . . . . 5073 1 532 . 1 1 60 60 GLN N N 15 116.652 . . . . . . . . . . . . 5073 1 533 . 1 1 60 60 GLN HA H 1 3.725 . . . . . . . . . . . . 5073 1 534 . 1 1 60 60 GLN HB2 H 1 1.994 . . . . . . . . . . . . 5073 1 535 . 1 1 60 60 GLN HG2 H 1 2.362 . . . . . . . . . . . . 5073 1 536 . 1 1 60 60 GLN HG3 H 1 2.283 . . . . . . . . . . . . 5073 1 537 . 1 1 60 60 GLN CA C 13 58.324 . . . . . . . . . . . . 5073 1 538 . 1 1 60 60 GLN CB C 13 27.707 . . . . . . . . . . . . 5073 1 539 . 1 1 60 60 GLN CG C 13 33.397 . . . . . . . . . . . . 5073 1 540 . 1 1 61 61 GLU H H 1 8.169 . . . . . . . . . . . . 5073 1 541 . 1 1 61 61 GLU N N 15 118.574 . . . . . . . . . . . . 5073 1 542 . 1 1 61 61 GLU HA H 1 4.106 . . . . . . . . . . . . 5073 1 543 . 1 1 61 61 GLU HB2 H 1 2.270 . . . . . . . . . . . . 5073 1 544 . 1 1 61 61 GLU HG2 H 1 2.652 . . . . . . . . . . . . 5073 1 545 . 1 1 61 61 GLU HG3 H 1 2.535 . . . . . . . . . . . . 5073 1 546 . 1 1 61 61 GLU CA C 13 58.637 . . . . . . . . . . . . 5073 1 547 . 1 1 61 61 GLU CB C 13 28.019 . . . . . . . . . . . . 5073 1 548 . 1 1 61 61 GLU CG C 13 33.097 . . . . . . . . . . . . 5073 1 549 . 1 1 62 62 TYR H H 1 8.409 . . . . . . . . . . . . 5073 1 550 . 1 1 62 62 TYR N N 15 120.731 . . . . . . . . . . . . 5073 1 551 . 1 1 62 62 TYR HA H 1 4.464 . . . . . . . . . . . . 5073 1 552 . 1 1 62 62 TYR HB2 H 1 2.828 . . . . . . . . . . . . 5073 1 553 . 1 1 62 62 TYR HB3 H 1 3.461 . . . . . . . . . . . . 5073 1 554 . 1 1 62 62 TYR HD1 H 1 6.800 . . . . . . . . . . . . 5073 1 555 . 1 1 62 62 TYR CA C 13 59.574 . . . . . . . . . . . . 5073 1 556 . 1 1 62 62 TYR CB C 13 37.079 . . . . . . . . . . . . 5073 1 557 . 1 1 63 63 VAL H H 1 8.187 . . . . . . . . . . . . 5073 1 558 . 1 1 63 63 VAL N N 15 119.084 . . . . . . . . . . . . 5073 1 559 . 1 1 63 63 VAL HA H 1 3.134 . . . . . . . . . . . . 5073 1 560 . 1 1 63 63 VAL HB H 1 1.849 . . . . . . . . . . . . 5073 1 561 . 1 1 63 63 VAL HG21 H 1 0.474 . . . . . . . . . . . . 5073 1 562 . 1 1 63 63 VAL HG22 H 1 0.474 . . . . . . . . . . . . 5073 1 563 . 1 1 63 63 VAL HG23 H 1 0.474 . . . . . . . . . . . . 5073 1 564 . 1 1 63 63 VAL HG11 H 1 0.446 . . . . . . . . . . . . 5073 1 565 . 1 1 63 63 VAL HG12 H 1 0.446 . . . . . . . . . . . . 5073 1 566 . 1 1 63 63 VAL HG13 H 1 0.446 . . . . . . . . . . . . 5073 1 567 . 1 1 63 63 VAL CA C 13 67.072 . . . . . . . . . . . . 5073 1 568 . 1 1 63 63 VAL CB C 13 31.400 . . . . . . . . . . . . 5073 1 569 . 1 1 63 63 VAL CG2 C 13 23.000 . . . . . . . . . . . . 5073 1 570 . 1 1 63 63 VAL CG1 C 13 20.400 . . . . . . . . . . . . 5073 1 571 . 1 1 64 64 TYR H H 1 7.836 . . . . . . . . . . . . 5073 1 572 . 1 1 64 64 TYR N N 15 118.775 . . . . . . . . . . . . 5073 1 573 . 1 1 64 64 TYR HA H 1 4.243 . . . . . . . . . . . . 5073 1 574 . 1 1 64 64 TYR HB2 H 1 3.089 . . . . . . . . . . . . 5073 1 575 . 1 1 64 64 TYR HB3 H 1 3.167 . . . . . . . . . . . . 5073 1 576 . 1 1 64 64 TYR HD1 H 1 7.170 . . . . . . . . . . . . 5073 1 577 . 1 1 64 64 TYR CA C 13 60.511 . . . . . . . . . . . . 5073 1 578 . 1 1 64 64 TYR CB C 13 38.000 . . . . . . . . . . . . 5073 1 579 . 1 1 65 65 ASP H H 1 8.341 . . . . . . . . . . . . 5073 1 580 . 1 1 65 65 ASP N N 15 116.841 . . . . . . . . . . . . 5073 1 581 . 1 1 65 65 ASP HA H 1 4.430 . . . . . . . . . . . . 5073 1 582 . 1 1 65 65 ASP HB2 H 1 2.894 . . . . . . . . . . . . 5073 1 583 . 1 1 65 65 ASP HB3 H 1 3.107 . . . . . . . . . . . . 5073 1 584 . 1 1 65 65 ASP CA C 13 55.300 . . . . . . . . . . . . 5073 1 585 . 1 1 65 65 ASP CB C 13 38.329 . . . . . . . . . . . . 5073 1 586 . 1 1 66 66 LEU H H 1 8.220 . . . . . . . . . . . . 5073 1 587 . 1 1 66 66 LEU N N 15 120.825 . . . . . . . . . . . . 5073 1 588 . 1 1 66 66 LEU HA H 1 4.282 . . . . . . . . . . . . 5073 1 589 . 1 1 66 66 LEU HB2 H 1 1.749 . . . . . . . . . . . . 5073 1 590 . 1 1 66 66 LEU HB3 H 1 2.035 . . . . . . . . . . . . 5073 1 591 . 1 1 66 66 LEU HG H 1 1.838 . . . . . . . . . . . . 5073 1 592 . 1 1 66 66 LEU HD11 H 1 0.907 . . . . . . . . . . . . 5073 1 593 . 1 1 66 66 LEU HD12 H 1 0.907 . . . . . . . . . . . . 5073 1 594 . 1 1 66 66 LEU HD13 H 1 0.907 . . . . . . . . . . . . 5073 1 595 . 1 1 66 66 LEU HD21 H 1 0.828 . . . . . . . . . . . . 5073 1 596 . 1 1 66 66 LEU HD22 H 1 0.828 . . . . . . . . . . . . 5073 1 597 . 1 1 66 66 LEU HD23 H 1 0.828 . . . . . . . . . . . . 5073 1 598 . 1 1 66 66 LEU CA C 13 56.450 . . . . . . . . . . . . 5073 1 599 . 1 1 66 66 LEU CB C 13 42.703 . . . . . . . . . . . . 5073 1 600 . 1 1 66 66 LEU CG C 13 27.394 . . . . . . . . . . . . 5073 1 601 . 1 1 66 66 LEU CD1 C 13 26.647 . . . . . . . . . . . . 5073 1 602 . 1 1 66 66 LEU CD2 C 13 23.152 . . . . . . . . . . . . 5073 1 603 . 1 1 67 67 GLU H H 1 8.110 . . . . . . . . . . . . 5073 1 604 . 1 1 67 67 GLU N N 15 119.465 . . . . . . . . . . . . 5073 1 605 . 1 1 67 67 GLU HA H 1 4.355 . . . . . . . . . . . . 5073 1 606 . 1 1 67 67 GLU HB2 H 1 2.129 . . . . . . . . . . . . 5073 1 607 . 1 1 67 67 GLU HB3 H 1 2.218 . . . . . . . . . . . . 5073 1 608 . 1 1 67 67 GLU HG2 H 1 2.691 . . . . . . . . . . . . 5073 1 609 . 1 1 67 67 GLU HG3 H 1 2.595 . . . . . . . . . . . . 5073 1 610 . 1 1 67 67 GLU CA C 13 56.630 . . . . . . . . . . . . 5073 1 611 . 1 1 67 67 GLU CB C 13 28.644 . . . . . . . . . . . . 5073 1 612 . 1 1 67 67 GLU CG C 13 33.393 . . . . . . . . . . . . 5073 1 613 . 1 1 68 68 LEU H H 1 7.718 . . . . . . . . . . . . 5073 1 614 . 1 1 68 68 LEU N N 15 120.841 . . . . . . . . . . . . 5073 1 615 . 1 1 68 68 LEU HA H 1 4.243 . . . . . . . . . . . . 5073 1 616 . 1 1 68 68 LEU HB2 H 1 1.584 . . . . . . . . . . . . 5073 1 617 . 1 1 68 68 LEU HG H 1 1.599 . . . . . . . . . . . . 5073 1 618 . 1 1 68 68 LEU HD11 H 1 0.825 . . . . . . . . . . . . 5073 1 619 . 1 1 68 68 LEU HD12 H 1 0.825 . . . . . . . . . . . . 5073 1 620 . 1 1 68 68 LEU HD13 H 1 0.825 . . . . . . . . . . . . 5073 1 621 . 1 1 68 68 LEU HD21 H 1 0.804 . . . . . . . . . . . . 5073 1 622 . 1 1 68 68 LEU HD22 H 1 0.804 . . . . . . . . . . . . 5073 1 623 . 1 1 68 68 LEU HD23 H 1 0.804 . . . . . . . . . . . . 5073 1 624 . 1 1 68 68 LEU CA C 13 55.614 . . . . . . . . . . . . 5073 1 625 . 1 1 68 68 LEU CB C 13 42.481 . . . . . . . . . . . . 5073 1 626 . 1 1 68 68 LEU CG C 13 27.000 . . . . . . . . . . . . 5073 1 627 . 1 1 68 68 LEU CD1 C 13 24.895 . . . . . . . . . . . . 5073 1 628 . 1 1 68 68 LEU CD2 C 13 23.333 . . . . . . . . . . . . 5073 1 stop_ save_