data_5956 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5956 _Entry.Title ; NMR solution structure of Max in absence of DNA: Insight into the mechanism of DNA recognition by B-HLH-LZ transcription factors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-09-19 _Entry.Accession_date 2003-09-19 _Entry.Last_release_date 2003-09-19 _Entry.Original_release_date 2003-09-19 _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 Simon Sauve . . . . 5956 2 Luc Tremblay . . . . 5956 3 Pierre Lavigne . . . . 5956 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5956 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 5956 '15N chemical shifts' 75 5956 '1H chemical shifts' 386 5956 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 . . 2005-05-03 . original BMRB . 5956 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1R05 'BMRB Entry Tracking System' 5956 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5956 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15342239 _Citation.Full_citation . _Citation.Title ; The NMR solution structure of a mutant of the Max b/HLH/LZ free of DNA: insights into the specific and reversible DNA binding mechanism of dimeric transcription factors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 342 _Citation.Journal_issue 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 813 _Citation.Page_last 832 _Citation.Year 2004 _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. Sauve . . . . 5956 1 2 L. Tremblay . . . . 5956 1 3 P. Lavigne . . . . 5956 1 stop_ save_ save_references _Citation.Sf_category citations _Citation.Sf_framecode references _Citation.Entry_ID 5956 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12595267 _Citation.Full_citation ; Jean-Francois N, Frederic G, Raymund W, Benoit C, Lavigne P. Improving the thermodynamic stability of the leucine zipper of max increases the stability of its b-HLH-LZ:E-box complex. J Mol Biol. 2003 Mar 7;326(5):1577-95. ; _Citation.Title ; Improving the thermodynamic stability of the leucine zipper of max increases the stability of its b-HLH-LZ:E-box complex. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 326 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 1577 _Citation.Page_last 1595 _Citation.Year 2003 _Citation.Details ; Max is a member of the b-HLH-LZ (basic region-helix1-loop-helix2-leucine zipper) family of eukaryotic transcription factors. It is the obligate partner of the related b-HLH-LZ proteins, c-Myc and Mad1, with which it forms heterodimers on target DNA. While c-Myc and Mad1 require Max for DNA-binding, Max itself can form a homodimer that recognizes E-box DNA sequences (CACGTG) in gene promoters that are targeted by c-Myc. Evidence suggests that this mode of binding by Max may repress c-Myc transcriptional activity, and this may have applications in the control of the aberrant activity of c-Myc during certain oncogenic transformations. To enhance this repressive potential of Max, we sought to stabilize Max homodimers. We have designed a double mutant (N78V/H81L) located in the coiled-coil interface of the leucine zipper domain and we demonstrate that these mutations do indeed increase the stability of the protein. The mutations also improve the stability of the complex with cognate DNA. Thermal denaturations monitored by circular dichroism reveal two transitions that are due to intermediate folding states for both the wild-type and mutant proteins; this is supported by detailed thermodynamic analyses. A formalism to characterize the temperature-dependence of the unfolding, including the effect of intermediates, is presented. ; 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 Naud Jean-Francois N. . . . 5956 2 2 Gagnon Frederic G. . . . 5956 2 3 Wellinger Raymund W. . . . 5956 2 4 Chabot Benoit C. . . . 5956 2 5 Pierre Lavigne P. . . . 5956 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Max_VL _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Max_VL _Assembly.Entry_ID 5956 _Assembly.ID 1 _Assembly.Name 'Max*VL homodimer' _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 dimer 5956 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 'Max*VL subunit 1' 1 $Max_VL_monomer . . . native . . . . . 5956 1 2 'Max*VL subunit 2' 1 $Max_VL_monomer . . . native . . . . . 5956 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 87 87 SG . 2 . 1 CYS 87 87 SG . . . . . . . . . . . . 5956 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Max*VL abbreviation 5956 1 'Max*VL homodimer' system 5956 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Transcription factor' 5956 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Max_VL_monomer _Entity.Sf_category entity _Entity.Sf_framecode Max_VL_monomer _Entity.Entry_ID 5956 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Max _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 ; MADKRAHHNALERKRRDHIK DSFHSLRDSVPSLQGEKASR AQILDKATEYIQYMRRKVHT LQQDIDDLKRQNALLEQQVR ALEGSGC ; _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 87 _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 1 no PDB 1R05 . 'Solution Structure Of Max B-Hlh-Lz' . . . . . 100.00 87 100.00 100.00 2.88e-43 . . . . 5956 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Max common 5956 1 Max*VL abbreviation 5956 1 'N58V H61L' variant 5956 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 . MET . 5956 1 2 . ALA . 5956 1 3 . ASP . 5956 1 4 . LYS . 5956 1 5 . ARG . 5956 1 6 . ALA . 5956 1 7 . HIS . 5956 1 8 . HIS . 5956 1 9 . ASN . 5956 1 10 . ALA . 5956 1 11 . LEU . 5956 1 12 . GLU . 5956 1 13 . ARG . 5956 1 14 . LYS . 5956 1 15 . ARG . 5956 1 16 . ARG . 5956 1 17 . ASP . 5956 1 18 . HIS . 5956 1 19 . ILE . 5956 1 20 . LYS . 5956 1 21 . ASP . 5956 1 22 . SER . 5956 1 23 . PHE . 5956 1 24 . HIS . 5956 1 25 . SER . 5956 1 26 . LEU . 5956 1 27 . ARG . 5956 1 28 . ASP . 5956 1 29 . SER . 5956 1 30 . VAL . 5956 1 31 . PRO . 5956 1 32 . SER . 5956 1 33 . LEU . 5956 1 34 . GLN . 5956 1 35 . GLY . 5956 1 36 . GLU . 5956 1 37 . LYS . 5956 1 38 . ALA . 5956 1 39 . SER . 5956 1 40 . ARG . 5956 1 41 . ALA . 5956 1 42 . GLN . 5956 1 43 . ILE . 5956 1 44 . LEU . 5956 1 45 . ASP . 5956 1 46 . LYS . 5956 1 47 . ALA . 5956 1 48 . THR . 5956 1 49 . GLU . 5956 1 50 . TYR . 5956 1 51 . ILE . 5956 1 52 . GLN . 5956 1 53 . TYR . 5956 1 54 . MET . 5956 1 55 . ARG . 5956 1 56 . ARG . 5956 1 57 . LYS . 5956 1 58 . VAL . 5956 1 59 . HIS . 5956 1 60 . THR . 5956 1 61 . LEU . 5956 1 62 . GLN . 5956 1 63 . GLN . 5956 1 64 . ASP . 5956 1 65 . ILE . 5956 1 66 . ASP . 5956 1 67 . ASP . 5956 1 68 . LEU . 5956 1 69 . LYS . 5956 1 70 . ARG . 5956 1 71 . GLN . 5956 1 72 . ASN . 5956 1 73 . ALA . 5956 1 74 . LEU . 5956 1 75 . LEU . 5956 1 76 . GLU . 5956 1 77 . GLN . 5956 1 78 . GLN . 5956 1 79 . VAL . 5956 1 80 . ARG . 5956 1 81 . ALA . 5956 1 82 . LEU . 5956 1 83 . GLU . 5956 1 84 . GLY . 5956 1 85 . SER . 5956 1 86 . GLY . 5956 1 87 . CYS . 5956 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 . MET 1 1 5956 1 . ALA 2 2 5956 1 . ASP 3 3 5956 1 . LYS 4 4 5956 1 . ARG 5 5 5956 1 . ALA 6 6 5956 1 . HIS 7 7 5956 1 . HIS 8 8 5956 1 . ASN 9 9 5956 1 . ALA 10 10 5956 1 . LEU 11 11 5956 1 . GLU 12 12 5956 1 . ARG 13 13 5956 1 . LYS 14 14 5956 1 . ARG 15 15 5956 1 . ARG 16 16 5956 1 . ASP 17 17 5956 1 . HIS 18 18 5956 1 . ILE 19 19 5956 1 . LYS 20 20 5956 1 . ASP 21 21 5956 1 . SER 22 22 5956 1 . PHE 23 23 5956 1 . HIS 24 24 5956 1 . SER 25 25 5956 1 . LEU 26 26 5956 1 . ARG 27 27 5956 1 . ASP 28 28 5956 1 . SER 29 29 5956 1 . VAL 30 30 5956 1 . PRO 31 31 5956 1 . SER 32 32 5956 1 . LEU 33 33 5956 1 . GLN 34 34 5956 1 . GLY 35 35 5956 1 . GLU 36 36 5956 1 . LYS 37 37 5956 1 . ALA 38 38 5956 1 . SER 39 39 5956 1 . ARG 40 40 5956 1 . ALA 41 41 5956 1 . GLN 42 42 5956 1 . ILE 43 43 5956 1 . LEU 44 44 5956 1 . ASP 45 45 5956 1 . LYS 46 46 5956 1 . ALA 47 47 5956 1 . THR 48 48 5956 1 . GLU 49 49 5956 1 . TYR 50 50 5956 1 . ILE 51 51 5956 1 . GLN 52 52 5956 1 . TYR 53 53 5956 1 . MET 54 54 5956 1 . ARG 55 55 5956 1 . ARG 56 56 5956 1 . LYS 57 57 5956 1 . VAL 58 58 5956 1 . HIS 59 59 5956 1 . THR 60 60 5956 1 . LEU 61 61 5956 1 . GLN 62 62 5956 1 . GLN 63 63 5956 1 . ASP 64 64 5956 1 . ILE 65 65 5956 1 . ASP 66 66 5956 1 . ASP 67 67 5956 1 . LEU 68 68 5956 1 . LYS 69 69 5956 1 . ARG 70 70 5956 1 . GLN 71 71 5956 1 . ASN 72 72 5956 1 . ALA 73 73 5956 1 . LEU 74 74 5956 1 . LEU 75 75 5956 1 . GLU 76 76 5956 1 . GLN 77 77 5956 1 . GLN 78 78 5956 1 . VAL 79 79 5956 1 . ARG 80 80 5956 1 . ALA 81 81 5956 1 . LEU 82 82 5956 1 . GLU 83 83 5956 1 . GLY 84 84 5956 1 . SER 85 85 5956 1 . GLY 86 86 5956 1 . CYS 87 87 5956 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 5956 _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 $Max_VL_monomer . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5956 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 5956 _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 $Max_VL_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 pLysS . plasmid . . pEt3a . . ; For more information on the construction, please refer to Jean-Francois, N. et al. J. Mol. Biol. (2003) 326, 1577-1595. ; 5956 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5956 _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 Max [U-15N] . . 1 $Max_VL_monomer . . 30 . . mM . . . . 5956 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5956 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Max '[U-13C; U-15N]' . . 1 $Max_VL_monomer . . 30 . . mM . . . . 5956 2 stop_ save_ ####################### # Sample conditions # ####################### save_Expt_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Expt_condition_1 _Sample_condition_list.Entry_ID 5956 _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 6.8 . n/a 5956 1 temperature 308 . K 5956 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5956 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-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 5956 _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 UNITY-INOVA . 600 . . . 5956 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 5956 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 2 '13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 3 '15N NOESY HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 4 '13C NOESY HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 5 '13C aromatic NOESY HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 6 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 7 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 8 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 9 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 10 'HCCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 1 11 'HCCH COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5956 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 5956 _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 DSS 'methyl protons' . . . . ppm 0.00 external indirect . . . . . . 5956 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal spherical parallel . . 5956 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect . . . . . . 5956 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5956 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Expt_condition_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 '15N HSQC' . . . 5956 1 2 '13C HSQC' . . . 5956 1 3 '15N NOESY HSQC' . . . 5956 1 4 '13C NOESY HSQC' . . . 5956 1 5 '13C aromatic NOESY HSQC' . . . 5956 1 6 HNCA . . . 5956 1 7 HN(CO)CA . . . 5956 1 8 HNCACB . . . 5956 1 9 CBCA(CO)NH . . . 5956 1 10 'HCCH TOCSY' . . . 5956 1 11 'HCCH COSY' . . . 5956 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 ALA CA C 13 53.048 . . 1 . . . . . . . . . 5956 1 2 . 1 1 2 2 ALA CB C 13 19.232 . . 1 . . . . . . . . . 5956 1 3 . 1 1 2 2 ALA HB1 H 1 1.434 . . 1 . . . . . . . . . 5956 1 4 . 1 1 2 2 ALA HB2 H 1 1.434 . . 1 . . . . . . . . . 5956 1 5 . 1 1 2 2 ALA HB3 H 1 1.434 . . 1 . . . . . . . . . 5956 1 6 . 1 1 2 2 ALA C C 13 177.459 . . 1 . . . . . . . . . 5956 1 7 . 1 1 3 3 ASP N N 15 120.250 . . 1 . . . . . . . . . 5956 1 8 . 1 1 3 3 ASP H H 1 8.034 . . 1 . . . . . . . . . 5956 1 9 . 1 1 7 7 HIS N N 15 123.480 . . 1 . . . . . . . . . 5956 1 10 . 1 1 7 7 HIS H H 1 7.852 . . 1 . . . . . . . . . 5956 1 11 . 1 1 10 10 ALA CA C 13 52.608 . . 1 . . . . . . . . . 5956 1 12 . 1 1 10 10 ALA CB C 13 19.419 . . 1 . . . . . . . . . 5956 1 13 . 1 1 10 10 ALA C C 13 177.281 . . 1 . . . . . . . . . 5956 1 14 . 1 1 11 11 LEU N N 15 121.297 . . 1 . . . . . . . . . 5956 1 15 . 1 1 11 11 LEU H H 1 8.100 . . 1 . . . . . . . . . 5956 1 16 . 1 1 11 11 LEU CA C 13 56.755 . . 1 . . . . . . . . . 5956 1 17 . 1 1 11 11 LEU C C 13 176.366 . . 1 . . . . . . . . . 5956 1 18 . 1 1 15 15 ARG CA C 13 56.632 . . 1 . . . . . . . . . 5956 1 19 . 1 1 15 15 ARG CB C 13 33.031 . . 1 . . . . . . . . . 5956 1 20 . 1 1 15 15 ARG C C 13 179.023 . . 1 . . . . . . . . . 5956 1 21 . 1 1 16 16 ARG N N 15 121.514 . . 1 . . . . . . . . . 5956 1 22 . 1 1 16 16 ARG H H 1 8.309 . . 1 . . . . . . . . . 5956 1 23 . 1 1 17 17 ASP HA H 1 4.350 . . 1 . . . . . . . . . 5956 1 24 . 1 1 18 18 HIS CA C 13 63.015 . . 1 . . . . . . . . . 5956 1 25 . 1 1 18 18 HIS HA H 1 4.341 . . 1 . . . . . . . . . 5956 1 26 . 1 1 18 18 HIS HB3 H 1 3.280 . . 2 . . . . . . . . . 5956 1 27 . 1 1 18 18 HIS HB2 H 1 3.062 . . 2 . . . . . . . . . 5956 1 28 . 1 1 19 19 ILE N N 15 123.210 . . 1 . . . . . . . . . 5956 1 29 . 1 1 19 19 ILE H H 1 8.688 . . 1 . . . . . . . . . 5956 1 30 . 1 1 19 19 ILE CA C 13 63.714 . . 1 . . . . . . . . . 5956 1 31 . 1 1 19 19 ILE HA H 1 4.124 . . 1 . . . . . . . . . 5956 1 32 . 1 1 19 19 ILE CB C 13 39.057 . . 1 . . . . . . . . . 5956 1 33 . 1 1 19 19 ILE HG13 H 1 1.090 . . 1 . . . . . . . . . 5956 1 34 . 1 1 19 19 ILE C C 13 178.529 . . 1 . . . . . . . . . 5956 1 35 . 1 1 20 20 LYS N N 15 118.903 . . 1 . . . . . . . . . 5956 1 36 . 1 1 20 20 LYS H H 1 8.140 . . 1 . . . . . . . . . 5956 1 37 . 1 1 20 20 LYS CA C 13 59.172 . . 1 . . . . . . . . . 5956 1 38 . 1 1 20 20 LYS HA H 1 4.124 . . 1 . . . . . . . . . 5956 1 39 . 1 1 20 20 LYS CB C 13 29.918 . . 1 . . . . . . . . . 5956 1 40 . 1 1 20 20 LYS HB2 H 1 1.886 . . 2 . . . . . . . . . 5956 1 41 . 1 1 20 20 LYS HE2 H 1 3.061 . . 2 . . . . . . . . . 5956 1 42 . 1 1 20 20 LYS C C 13 177.234 . . 1 . . . . . . . . . 5956 1 43 . 1 1 21 21 ASP N N 15 115.353 . . 1 . . . . . . . . . 5956 1 44 . 1 1 21 21 ASP H H 1 8.330 . . 1 . . . . . . . . . 5956 1 45 . 1 1 21 21 ASP CA C 13 62.025 . . 1 . . . . . . . . . 5956 1 46 . 1 1 21 21 ASP HA H 1 4.302 . . 1 . . . . . . . . . 5956 1 47 . 1 1 22 22 SER CA C 13 59.740 . . 1 . . . . . . . . . 5956 1 48 . 1 1 22 22 SER C C 13 178.087 . . 1 . . . . . . . . . 5956 1 49 . 1 1 23 23 PHE N N 15 119.629 . . 1 . . . . . . . . . 5956 1 50 . 1 1 23 23 PHE H H 1 8.135 . . 1 . . . . . . . . . 5956 1 51 . 1 1 23 23 PHE CA C 13 56.988 . . 1 . . . . . . . . . 5956 1 52 . 1 1 23 23 PHE HA H 1 4.230 . . 1 . . . . . . . . . 5956 1 53 . 1 1 23 23 PHE CB C 13 42.177 . . 1 . . . . . . . . . 5956 1 54 . 1 1 23 23 PHE HB3 H 1 3.145 . . 2 . . . . . . . . . 5956 1 55 . 1 1 23 23 PHE CD1 C 13 132.000 . . 3 . . . . . . . . . 5956 1 56 . 1 1 23 23 PHE HD1 H 1 7.288 . . 3 . . . . . . . . . 5956 1 57 . 1 1 23 23 PHE CE1 C 13 129.500 . . 3 . . . . . . . . . 5956 1 58 . 1 1 23 23 PHE HE1 H 1 6.934 . . 3 . . . . . . . . . 5956 1 59 . 1 1 24 24 HIS N N 15 120.817 . . 1 . . . . . . . . . 5956 1 60 . 1 1 24 24 HIS H H 1 8.110 . . 1 . . . . . . . . . 5956 1 61 . 1 1 24 24 HIS CA C 13 57.299 . . 1 . . . . . . . . . 5956 1 62 . 1 1 24 24 HIS HA H 1 4.227 . . 1 . . . . . . . . . 5956 1 63 . 1 1 24 24 HIS CB C 13 30.600 . . 1 . . . . . . . . . 5956 1 64 . 1 1 25 25 SER H H 1 8.340 . . 1 . . . . . . . . . 5956 1 65 . 1 1 25 25 SER HA H 1 4.319 . . 1 . . . . . . . . . 5956 1 66 . 1 1 25 25 SER HB3 H 1 4.114 . . 2 . . . . . . . . . 5956 1 67 . 1 1 25 25 SER HB2 H 1 3.947 . . 2 . . . . . . . . . 5956 1 68 . 1 1 26 26 LEU N N 15 123.511 . . 1 . . . . . . . . . 5956 1 69 . 1 1 26 26 LEU H H 1 7.861 . . 1 . . . . . . . . . 5956 1 70 . 1 1 26 26 LEU CA C 13 58.620 . . 1 . . . . . . . . . 5956 1 71 . 1 1 26 26 LEU HA H 1 4.120 . . 1 . . . . . . . . . 5956 1 72 . 1 1 26 26 LEU CB C 13 41.260 . . 1 . . . . . . . . . 5956 1 73 . 1 1 26 26 LEU HB3 H 1 2.000 . . 2 . . . . . . . . . 5956 1 74 . 1 1 26 26 LEU HG H 1 1.335 . . 1 . . . . . . . . . 5956 1 75 . 1 1 26 26 LEU CD1 C 13 27.800 . . 1 . . . . . . . . . 5956 1 76 . 1 1 26 26 LEU HD11 H 1 0.913 . . 2 . . . . . . . . . 5956 1 77 . 1 1 26 26 LEU HD12 H 1 0.913 . . 2 . . . . . . . . . 5956 1 78 . 1 1 26 26 LEU HD13 H 1 0.913 . . 2 . . . . . . . . . 5956 1 79 . 1 1 26 26 LEU HD21 H 1 0.717 . . 2 . . . . . . . . . 5956 1 80 . 1 1 26 26 LEU HD22 H 1 0.717 . . 2 . . . . . . . . . 5956 1 81 . 1 1 26 26 LEU HD23 H 1 0.717 . . 2 . . . . . . . . . 5956 1 82 . 1 1 26 26 LEU C C 13 178.845 . . 1 . . . . . . . . . 5956 1 83 . 1 1 27 27 ARG N N 15 119.829 . . 1 . . . . . . . . . 5956 1 84 . 1 1 27 27 ARG H H 1 8.466 . . 1 . . . . . . . . . 5956 1 85 . 1 1 27 27 ARG CA C 13 59.797 . . 1 . . . . . . . . . 5956 1 86 . 1 1 27 27 ARG HA H 1 4.364 . . 1 . . . . . . . . . 5956 1 87 . 1 1 27 27 ARG CB C 13 29.886 . . 1 . . . . . . . . . 5956 1 88 . 1 1 27 27 ARG HB3 H 1 2.278 . . 2 . . . . . . . . . 5956 1 89 . 1 1 27 27 ARG HG3 H 1 1.248 . . 2 . . . . . . . . . 5956 1 90 . 1 1 27 27 ARG HG2 H 1 1.606 . . 2 . . . . . . . . . 5956 1 91 . 1 1 27 27 ARG C C 13 177.740 . . 1 . . . . . . . . . 5956 1 92 . 1 1 28 28 ASP N N 15 114.161 . . 1 . . . . . . . . . 5956 1 93 . 1 1 28 28 ASP H H 1 7.948 . . 1 . . . . . . . . . 5956 1 94 . 1 1 28 28 ASP CA C 13 56.093 . . 1 . . . . . . . . . 5956 1 95 . 1 1 28 28 ASP HA H 1 4.463 . . 1 . . . . . . . . . 5956 1 96 . 1 1 28 28 ASP CB C 13 40.129 . . 1 . . . . . . . . . 5956 1 97 . 1 1 28 28 ASP HB3 H 1 2.681 . . 2 . . . . . . . . . 5956 1 98 . 1 1 28 28 ASP HB2 H 1 2.823 . . 2 . . . . . . . . . 5956 1 99 . 1 1 28 28 ASP C C 13 176.989 . . 1 . . . . . . . . . 5956 1 100 . 1 1 29 29 SER N N 15 115.420 . . 1 . . . . . . . . . 5956 1 101 . 1 1 29 29 SER H H 1 7.912 . . 1 . . . . . . . . . 5956 1 102 . 1 1 29 29 SER CA C 13 59.890 . . 1 . . . . . . . . . 5956 1 103 . 1 1 29 29 SER HA H 1 4.286 . . 1 . . . . . . . . . 5956 1 104 . 1 1 29 29 SER CB C 13 64.420 . . 1 . . . . . . . . . 5956 1 105 . 1 1 29 29 SER C C 13 172.450 . . 1 . . . . . . . . . 5956 1 106 . 1 1 30 30 VAL N N 15 122.523 . . 1 . . . . . . . . . 5956 1 107 . 1 1 30 30 VAL H H 1 7.308 . . 1 . . . . . . . . . 5956 1 108 . 1 1 30 30 VAL CA C 13 59.382 . . 1 . . . . . . . . . 5956 1 109 . 1 1 30 30 VAL HA H 1 4.095 . . 1 . . . . . . . . . 5956 1 110 . 1 1 30 30 VAL CB C 13 33.020 . . 1 . . . . . . . . . 5956 1 111 . 1 1 30 30 VAL HB H 1 2.166 . . 1 . . . . . . . . . 5956 1 112 . 1 1 30 30 VAL CG2 C 13 21.250 . . 1 . . . . . . . . . 5956 1 113 . 1 1 30 30 VAL HG21 H 1 0.562 . . 2 . . . . . . . . . 5956 1 114 . 1 1 30 30 VAL HG22 H 1 0.562 . . 2 . . . . . . . . . 5956 1 115 . 1 1 30 30 VAL HG23 H 1 0.562 . . 2 . . . . . . . . . 5956 1 116 . 1 1 30 30 VAL HG11 H 1 0.939 . . 2 . . . . . . . . . 5956 1 117 . 1 1 30 30 VAL HG12 H 1 0.939 . . 2 . . . . . . . . . 5956 1 118 . 1 1 30 30 VAL HG13 H 1 0.939 . . 2 . . . . . . . . . 5956 1 119 . 1 1 31 31 PRO CA C 13 63.868 . . 1 . . . . . . . . . 5956 1 120 . 1 1 31 31 PRO HB3 H 1 1.888 . . 2 . . . . . . . . . 5956 1 121 . 1 1 32 32 SER N N 15 122.466 . . 1 . . . . . . . . . 5956 1 122 . 1 1 32 32 SER H H 1 8.044 . . 1 . . . . . . . . . 5956 1 123 . 1 1 32 32 SER CA C 13 59.754 . . 1 . . . . . . . . . 5956 1 124 . 1 1 32 32 SER HA H 1 4.100 . . 1 . . . . . . . . . 5956 1 125 . 1 1 32 32 SER CB C 13 62.544 . . 1 . . . . . . . . . 5956 1 126 . 1 1 32 32 SER HB3 H 1 3.530 . . 2 . . . . . . . . . 5956 1 127 . 1 1 32 32 SER C C 13 174.914 . . 1 . . . . . . . . . 5956 1 128 . 1 1 33 33 LEU N N 15 120.369 . . 1 . . . . . . . . . 5956 1 129 . 1 1 33 33 LEU H H 1 7.646 . . 1 . . . . . . . . . 5956 1 130 . 1 1 33 33 LEU CA C 13 54.361 . . 1 . . . . . . . . . 5956 1 131 . 1 1 33 33 LEU HA H 1 4.388 . . 1 . . . . . . . . . 5956 1 132 . 1 1 33 33 LEU CB C 13 43.533 . . 1 . . . . . . . . . 5956 1 133 . 1 1 33 33 LEU HB3 H 1 2.188 . . 2 . . . . . . . . . 5956 1 134 . 1 1 33 33 LEU HB2 H 1 2.029 . . 2 . . . . . . . . . 5956 1 135 . 1 1 33 33 LEU HG H 1 1.504 . . 1 . . . . . . . . . 5956 1 136 . 1 1 33 33 LEU HD11 H 1 0.943 . . 2 . . . . . . . . . 5956 1 137 . 1 1 33 33 LEU HD12 H 1 0.943 . . 2 . . . . . . . . . 5956 1 138 . 1 1 33 33 LEU HD13 H 1 0.943 . . 2 . . . . . . . . . 5956 1 139 . 1 1 33 33 LEU HD21 H 1 0.744 . . 2 . . . . . . . . . 5956 1 140 . 1 1 33 33 LEU HD22 H 1 0.744 . . 2 . . . . . . . . . 5956 1 141 . 1 1 33 33 LEU HD23 H 1 0.744 . . 2 . . . . . . . . . 5956 1 142 . 1 1 33 33 LEU C C 13 176.895 . . 1 . . . . . . . . . 5956 1 143 . 1 1 34 34 GLN N N 15 120.081 . . 1 . . . . . . . . . 5956 1 144 . 1 1 34 34 GLN H H 1 7.423 . . 1 . . . . . . . . . 5956 1 145 . 1 1 34 34 GLN CA C 13 57.818 . . 1 . . . . . . . . . 5956 1 146 . 1 1 34 34 GLN HA H 1 4.144 . . 1 . . . . . . . . . 5956 1 147 . 1 1 34 34 GLN CB C 13 28.243 . . 1 . . . . . . . . . 5956 1 148 . 1 1 34 34 GLN HB3 H 1 2.037 . . 2 . . . . . . . . . 5956 1 149 . 1 1 34 34 GLN HG3 H 1 2.396 . . 2 . . . . . . . . . 5956 1 150 . 1 1 35 35 GLY N N 15 112.512 . . 1 . . . . . . . . . 5956 1 151 . 1 1 35 35 GLY H H 1 8.725 . . 1 . . . . . . . . . 5956 1 152 . 1 1 35 35 GLY CA C 13 45.854 . . 1 . . . . . . . . . 5956 1 153 . 1 1 35 35 GLY HA3 H 1 3.767 . . 2 . . . . . . . . . 5956 1 154 . 1 1 35 35 GLY HA2 H 1 4.079 . . 2 . . . . . . . . . 5956 1 155 . 1 1 35 35 GLY C C 13 173.991 . . 1 . . . . . . . . . 5956 1 156 . 1 1 36 36 GLU N N 15 119.602 . . 1 . . . . . . . . . 5956 1 157 . 1 1 36 36 GLU H H 1 7.830 . . 1 . . . . . . . . . 5956 1 158 . 1 1 36 36 GLU CA C 13 55.449 . . 1 . . . . . . . . . 5956 1 159 . 1 1 36 36 GLU HA H 1 4.430 . . 1 . . . . . . . . . 5956 1 160 . 1 1 36 36 GLU CB C 13 31.375 . . 1 . . . . . . . . . 5956 1 161 . 1 1 36 36 GLU HB3 H 1 2.025 . . 2 . . . . . . . . . 5956 1 162 . 1 1 36 36 GLU HB2 H 1 1.831 . . 2 . . . . . . . . . 5956 1 163 . 1 1 36 36 GLU CG C 13 36.700 . . 1 . . . . . . . . . 5956 1 164 . 1 1 36 36 GLU HG3 H 1 2.244 . . 2 . . . . . . . . . 5956 1 165 . 1 1 36 36 GLU C C 13 176.530 . . 1 . . . . . . . . . 5956 1 166 . 1 1 37 37 LYS N N 15 123.347 . . 1 . . . . . . . . . 5956 1 167 . 1 1 37 37 LYS H H 1 8.498 . . 1 . . . . . . . . . 5956 1 168 . 1 1 37 37 LYS CA C 13 56.037 . . 1 . . . . . . . . . 5956 1 169 . 1 1 37 37 LYS HA H 1 4.341 . . 1 . . . . . . . . . 5956 1 170 . 1 1 37 37 LYS CB C 13 31.323 . . 1 . . . . . . . . . 5956 1 171 . 1 1 37 37 LYS C C 13 175.759 . . 1 . . . . . . . . . 5956 1 172 . 1 1 38 38 ALA N N 15 125.549 . . 1 . . . . . . . . . 5956 1 173 . 1 1 38 38 ALA H H 1 7.740 . . 1 . . . . . . . . . 5956 1 174 . 1 1 38 38 ALA CA C 13 51.429 . . 1 . . . . . . . . . 5956 1 175 . 1 1 38 38 ALA HA H 1 4.340 . . 1 . . . . . . . . . 5956 1 176 . 1 1 38 38 ALA CB C 13 21.620 . . 1 . . . . . . . . . 5956 1 177 . 1 1 38 38 ALA HB1 H 1 1.250 . . 1 . . . . . . . . . 5956 1 178 . 1 1 38 38 ALA HB2 H 1 1.250 . . 1 . . . . . . . . . 5956 1 179 . 1 1 38 38 ALA HB3 H 1 1.250 . . 1 . . . . . . . . . 5956 1 180 . 1 1 38 38 ALA C C 13 176.676 . . 1 . . . . . . . . . 5956 1 181 . 1 1 39 39 SER N N 15 118.235 . . 1 . . . . . . . . . 5956 1 182 . 1 1 39 39 SER H H 1 8.514 . . 1 . . . . . . . . . 5956 1 183 . 1 1 39 39 SER CA C 13 56.967 . . 1 . . . . . . . . . 5956 1 184 . 1 1 39 39 SER HA H 1 4.224 . . 1 . . . . . . . . . 5956 1 185 . 1 1 39 39 SER CB C 13 65.310 . . 1 . . . . . . . . . 5956 1 186 . 1 1 39 39 SER HB3 H 1 3.830 . . 2 . . . . . . . . . 5956 1 187 . 1 1 40 40 ARG CA C 13 60.897 . . 1 . . . . . . . . . 5956 1 188 . 1 1 40 40 ARG CB C 13 30.100 . . 1 . . . . . . . . . 5956 1 189 . 1 1 40 40 ARG HG3 H 1 1.596 . . 2 . . . . . . . . . 5956 1 190 . 1 1 40 40 ARG C C 13 177.751 . . 1 . . . . . . . . . 5956 1 191 . 1 1 41 41 ALA N N 15 118.857 . . 1 . . . . . . . . . 5956 1 192 . 1 1 41 41 ALA H H 1 8.283 . . 1 . . . . . . . . . 5956 1 193 . 1 1 41 41 ALA CA C 13 55.737 . . 1 . . . . . . . . . 5956 1 194 . 1 1 41 41 ALA HA H 1 3.798 . . 1 . . . . . . . . . 5956 1 195 . 1 1 41 41 ALA CB C 13 18.039 . . 1 . . . . . . . . . 5956 1 196 . 1 1 41 41 ALA HB1 H 1 1.212 . . 1 . . . . . . . . . 5956 1 197 . 1 1 41 41 ALA HB2 H 1 1.212 . . 1 . . . . . . . . . 5956 1 198 . 1 1 41 41 ALA HB3 H 1 1.212 . . 1 . . . . . . . . . 5956 1 199 . 1 1 41 41 ALA C C 13 178.777 . . 1 . . . . . . . . . 5956 1 200 . 1 1 42 42 GLN N N 15 116.075 . . 1 . . . . . . . . . 5956 1 201 . 1 1 42 42 GLN H H 1 7.386 . . 1 . . . . . . . . . 5956 1 202 . 1 1 42 42 GLN CA C 13 58.938 . . 1 . . . . . . . . . 5956 1 203 . 1 1 42 42 GLN HA H 1 4.110 . . 1 . . . . . . . . . 5956 1 204 . 1 1 42 42 GLN CB C 13 28.900 . . 1 . . . . . . . . . 5956 1 205 . 1 1 42 42 GLN HB3 H 1 1.950 . . 2 . . . . . . . . . 5956 1 206 . 1 1 42 42 GLN HB2 H 1 1.970 . . 2 . . . . . . . . . 5956 1 207 . 1 1 42 42 GLN CG C 13 34.050 . . 1 . . . . . . . . . 5956 1 208 . 1 1 42 42 GLN HG3 H 1 2.310 . . 2 . . . . . . . . . 5956 1 209 . 1 1 42 42 GLN HG2 H 1 2.414 . . 2 . . . . . . . . . 5956 1 210 . 1 1 42 42 GLN NE2 N 15 109.200 . . 1 . . . . . . . . . 5956 1 211 . 1 1 42 42 GLN HE21 H 1 7.020 . . 2 . . . . . . . . . 5956 1 212 . 1 1 42 42 GLN HE22 H 1 6.667 . . 2 . . . . . . . . . 5956 1 213 . 1 1 42 42 GLN C C 13 178.678 . . 1 . . . . . . . . . 5956 1 214 . 1 1 43 43 ILE N N 15 119.552 . . 1 . . . . . . . . . 5956 1 215 . 1 1 43 43 ILE H H 1 8.298 . . 1 . . . . . . . . . 5956 1 216 . 1 1 43 43 ILE CA C 13 65.834 . . 1 . . . . . . . . . 5956 1 217 . 1 1 43 43 ILE HA H 1 3.556 . . 1 . . . . . . . . . 5956 1 218 . 1 1 43 43 ILE CB C 13 38.750 . . 1 . . . . . . . . . 5956 1 219 . 1 1 43 43 ILE HB H 1 1.810 . . 1 . . . . . . . . . 5956 1 220 . 1 1 43 43 ILE CG1 C 13 27.500 . . 2 . . . . . . . . . 5956 1 221 . 1 1 43 43 ILE HG13 H 1 1.330 . . 1 . . . . . . . . . 5956 1 222 . 1 1 43 43 ILE CD1 C 13 12.810 . . 1 . . . . . . . . . 5956 1 223 . 1 1 43 43 ILE HD11 H 1 0.835 . . 1 . . . . . . . . . 5956 1 224 . 1 1 43 43 ILE HD12 H 1 0.835 . . 1 . . . . . . . . . 5956 1 225 . 1 1 43 43 ILE HD13 H 1 0.835 . . 1 . . . . . . . . . 5956 1 226 . 1 1 43 43 ILE CG2 C 13 17.810 . . 1 . . . . . . . . . 5956 1 227 . 1 1 43 43 ILE HG21 H 1 1.078 . . 1 . . . . . . . . . 5956 1 228 . 1 1 43 43 ILE HG22 H 1 1.078 . . 1 . . . . . . . . . 5956 1 229 . 1 1 43 43 ILE HG23 H 1 1.078 . . 1 . . . . . . . . . 5956 1 230 . 1 1 43 43 ILE C C 13 177.254 . . 1 . . . . . . . . . 5956 1 231 . 1 1 44 44 LEU N N 15 116.700 . . 1 . . . . . . . . . 5956 1 232 . 1 1 44 44 LEU H H 1 7.857 . . 1 . . . . . . . . . 5956 1 233 . 1 1 44 44 LEU CA C 13 58.505 . . 1 . . . . . . . . . 5956 1 234 . 1 1 44 44 LEU HA H 1 3.788 . . 1 . . . . . . . . . 5956 1 235 . 1 1 44 44 LEU CB C 13 42.385 . . 1 . . . . . . . . . 5956 1 236 . 1 1 44 44 LEU HB3 H 1 1.913 . . 2 . . . . . . . . . 5956 1 237 . 1 1 44 44 LEU HB2 H 1 1.554 . . 2 . . . . . . . . . 5956 1 238 . 1 1 44 44 LEU CG C 13 26.250 . . 1 . . . . . . . . . 5956 1 239 . 1 1 44 44 LEU CD1 C 13 23.750 . . 1 . . . . . . . . . 5956 1 240 . 1 1 44 44 LEU HD11 H 1 0.200 . . 2 . . . . . . . . . 5956 1 241 . 1 1 44 44 LEU HD12 H 1 0.200 . . 2 . . . . . . . . . 5956 1 242 . 1 1 44 44 LEU HD13 H 1 0.200 . . 2 . . . . . . . . . 5956 1 243 . 1 1 44 44 LEU CD2 C 13 26.400 . . 1 . . . . . . . . . 5956 1 244 . 1 1 44 44 LEU HD21 H 1 0.217 . . 2 . . . . . . . . . 5956 1 245 . 1 1 44 44 LEU HD22 H 1 0.217 . . 2 . . . . . . . . . 5956 1 246 . 1 1 44 44 LEU HD23 H 1 0.217 . . 2 . . . . . . . . . 5956 1 247 . 1 1 44 44 LEU C C 13 179.263 . . 1 . . . . . . . . . 5956 1 248 . 1 1 45 45 ASP N N 15 120.116 . . 1 . . . . . . . . . 5956 1 249 . 1 1 45 45 ASP H H 1 8.500 . . 1 . . . . . . . . . 5956 1 250 . 1 1 45 45 ASP CA C 13 57.881 . . 1 . . . . . . . . . 5956 1 251 . 1 1 45 45 ASP HA H 1 4.440 . . 1 . . . . . . . . . 5956 1 252 . 1 1 45 45 ASP CB C 13 40.402 . . 1 . . . . . . . . . 5956 1 253 . 1 1 45 45 ASP HB3 H 1 2.742 . . 2 . . . . . . . . . 5956 1 254 . 1 1 45 45 ASP C C 13 179.787 . . 1 . . . . . . . . . 5956 1 255 . 1 1 46 46 LYS N N 15 119.724 . . 1 . . . . . . . . . 5956 1 256 . 1 1 46 46 LYS H H 1 8.837 . . 1 . . . . . . . . . 5956 1 257 . 1 1 46 46 LYS CA C 13 58.113 . . 1 . . . . . . . . . 5956 1 258 . 1 1 46 46 LYS HA H 1 4.241 . . 1 . . . . . . . . . 5956 1 259 . 1 1 46 46 LYS CB C 13 31.101 . . 1 . . . . . . . . . 5956 1 260 . 1 1 46 46 LYS HB3 H 1 1.577 . . 2 . . . . . . . . . 5956 1 261 . 1 1 46 46 LYS HB2 H 1 2.119 . . 2 . . . . . . . . . 5956 1 262 . 1 1 46 46 LYS C C 13 180.182 . . 1 . . . . . . . . . 5956 1 263 . 1 1 47 47 ALA N N 15 124.062 . . 1 . . . . . . . . . 5956 1 264 . 1 1 47 47 ALA H H 1 8.711 . . 1 . . . . . . . . . 5956 1 265 . 1 1 47 47 ALA CA C 13 56.201 . . 1 . . . . . . . . . 5956 1 266 . 1 1 47 47 ALA HA H 1 4.240 . . 1 . . . . . . . . . 5956 1 267 . 1 1 47 47 ALA CB C 13 18.683 . . 1 . . . . . . . . . 5956 1 268 . 1 1 47 47 ALA HB1 H 1 1.540 . . 1 . . . . . . . . . 5956 1 269 . 1 1 47 47 ALA HB2 H 1 1.540 . . 1 . . . . . . . . . 5956 1 270 . 1 1 47 47 ALA HB3 H 1 1.540 . . 1 . . . . . . . . . 5956 1 271 . 1 1 47 47 ALA C C 13 178.767 . . 1 . . . . . . . . . 5956 1 272 . 1 1 48 48 THR N N 15 116.736 . . 1 . . . . . . . . . 5956 1 273 . 1 1 48 48 THR H H 1 8.191 . . 1 . . . . . . . . . 5956 1 274 . 1 1 48 48 THR CA C 13 68.138 . . 1 . . . . . . . . . 5956 1 275 . 1 1 48 48 THR HA H 1 4.380 . . 1 . . . . . . . . . 5956 1 276 . 1 1 48 48 THR CB C 13 68.193 . . 1 . . . . . . . . . 5956 1 277 . 1 1 48 48 THR HB H 1 3.770 . . 1 . . . . . . . . . 5956 1 278 . 1 1 48 48 THR CG2 C 13 22.190 . . 1 . . . . . . . . . 5956 1 279 . 1 1 48 48 THR HG21 H 1 1.160 . . 1 . . . . . . . . . 5956 1 280 . 1 1 48 48 THR HG22 H 1 1.160 . . 1 . . . . . . . . . 5956 1 281 . 1 1 48 48 THR HG23 H 1 1.160 . . 1 . . . . . . . . . 5956 1 282 . 1 1 48 48 THR C C 13 176.508 . . 1 . . . . . . . . . 5956 1 283 . 1 1 49 49 GLU N N 15 120.524 . . 1 . . . . . . . . . 5956 1 284 . 1 1 49 49 GLU H H 1 7.877 . . 1 . . . . . . . . . 5956 1 285 . 1 1 49 49 GLU CA C 13 59.686 . . 1 . . . . . . . . . 5956 1 286 . 1 1 49 49 GLU HA H 1 4.074 . . 1 . . . . . . . . . 5956 1 287 . 1 1 49 49 GLU CB C 13 30.537 . . 1 . . . . . . . . . 5956 1 288 . 1 1 49 49 GLU HB3 H 1 2.010 . . 2 . . . . . . . . . 5956 1 289 . 1 1 49 49 GLU CG C 13 36.250 . . 1 . . . . . . . . . 5956 1 290 . 1 1 49 49 GLU HG3 H 1 2.200 . . 2 . . . . . . . . . 5956 1 291 . 1 1 49 49 GLU HG2 H 1 2.478 . . 2 . . . . . . . . . 5956 1 292 . 1 1 49 49 GLU C C 13 179.005 . . 1 . . . . . . . . . 5956 1 293 . 1 1 50 50 TYR N N 15 121.976 . . 1 . . . . . . . . . 5956 1 294 . 1 1 50 50 TYR H H 1 8.517 . . 1 . . . . . . . . . 5956 1 295 . 1 1 50 50 TYR CA C 13 60.858 . . 1 . . . . . . . . . 5956 1 296 . 1 1 50 50 TYR HA H 1 4.410 . . 1 . . . . . . . . . 5956 1 297 . 1 1 50 50 TYR CB C 13 39.400 . . 1 . . . . . . . . . 5956 1 298 . 1 1 50 50 TYR HB3 H 1 3.372 . . 2 . . . . . . . . . 5956 1 299 . 1 1 50 50 TYR HB2 H 1 3.114 . . 2 . . . . . . . . . 5956 1 300 . 1 1 50 50 TYR CE1 C 13 118.300 . . 3 . . . . . . . . . 5956 1 301 . 1 1 50 50 TYR HE1 H 1 6.940 . . 3 . . . . . . . . . 5956 1 302 . 1 1 50 50 TYR CD1 C 13 132.630 . . 3 . . . . . . . . . 5956 1 303 . 1 1 50 50 TYR HD1 H 1 7.170 . . 3 . . . . . . . . . 5956 1 304 . 1 1 50 50 TYR C C 13 177.857 . . 1 . . . . . . . . . 5956 1 305 . 1 1 51 51 ILE N N 15 120.056 . . 1 . . . . . . . . . 5956 1 306 . 1 1 51 51 ILE H H 1 8.754 . . 1 . . . . . . . . . 5956 1 307 . 1 1 51 51 ILE CA C 13 67.320 . . 1 . . . . . . . . . 5956 1 308 . 1 1 51 51 ILE HA H 1 3.415 . . 1 . . . . . . . . . 5956 1 309 . 1 1 51 51 ILE CB C 13 37.833 . . 1 . . . . . . . . . 5956 1 310 . 1 1 51 51 ILE HB H 1 2.030 . . 1 . . . . . . . . . 5956 1 311 . 1 1 51 51 ILE CD1 C 13 14.370 . . 1 . . . . . . . . . 5956 1 312 . 1 1 51 51 ILE HD11 H 1 0.967 . . 1 . . . . . . . . . 5956 1 313 . 1 1 51 51 ILE HD12 H 1 0.967 . . 1 . . . . . . . . . 5956 1 314 . 1 1 51 51 ILE HD13 H 1 0.967 . . 1 . . . . . . . . . 5956 1 315 . 1 1 51 51 ILE CG2 C 13 18.440 . . 1 . . . . . . . . . 5956 1 316 . 1 1 51 51 ILE HG21 H 1 1.185 . . 1 . . . . . . . . . 5956 1 317 . 1 1 51 51 ILE HG22 H 1 1.185 . . 1 . . . . . . . . . 5956 1 318 . 1 1 51 51 ILE HG23 H 1 1.185 . . 1 . . . . . . . . . 5956 1 319 . 1 1 51 51 ILE C C 13 177.910 . . 1 . . . . . . . . . 5956 1 320 . 1 1 52 52 GLN N N 15 117.829 . . 1 . . . . . . . . . 5956 1 321 . 1 1 52 52 GLN H H 1 8.120 . . 1 . . . . . . . . . 5956 1 322 . 1 1 52 52 GLN CA C 13 59.594 . . 1 . . . . . . . . . 5956 1 323 . 1 1 52 52 GLN HA H 1 4.090 . . 1 . . . . . . . . . 5956 1 324 . 1 1 52 52 GLN CB C 13 27.569 . . 1 . . . . . . . . . 5956 1 325 . 1 1 52 52 GLN HB3 H 1 2.192 . . 2 . . . . . . . . . 5956 1 326 . 1 1 52 52 GLN HB2 H 1 1.865 . . 2 . . . . . . . . . 5956 1 327 . 1 1 52 52 GLN HG3 H 1 2.707 . . 2 . . . . . . . . . 5956 1 328 . 1 1 52 52 GLN HG2 H 1 2.571 . . 2 . . . . . . . . . 5956 1 329 . 1 1 52 52 GLN NE2 N 15 110.610 . . 1 . . . . . . . . . 5956 1 330 . 1 1 52 52 GLN HE21 H 1 7.240 . . 2 . . . . . . . . . 5956 1 331 . 1 1 52 52 GLN HE22 H 1 6.820 . . 2 . . . . . . . . . 5956 1 332 . 1 1 52 52 GLN C C 13 179.020 . . 1 . . . . . . . . . 5956 1 333 . 1 1 53 53 TYR N N 15 121.466 . . 1 . . . . . . . . . 5956 1 334 . 1 1 53 53 TYR H H 1 8.300 . . 1 . . . . . . . . . 5956 1 335 . 1 1 53 53 TYR CA C 13 61.215 . . 1 . . . . . . . . . 5956 1 336 . 1 1 53 53 TYR HA H 1 4.260 . . 1 . . . . . . . . . 5956 1 337 . 1 1 53 53 TYR CB C 13 38.353 . . 1 . . . . . . . . . 5956 1 338 . 1 1 53 53 TYR HB3 H 1 3.374 . . 2 . . . . . . . . . 5956 1 339 . 1 1 53 53 TYR CE1 C 13 118.300 . . 3 . . . . . . . . . 5956 1 340 . 1 1 53 53 TYR HE1 H 1 6.952 . . 3 . . . . . . . . . 5956 1 341 . 1 1 53 53 TYR CD1 C 13 133.880 . . 3 . . . . . . . . . 5956 1 342 . 1 1 53 53 TYR HD1 H 1 7.110 . . 3 . . . . . . . . . 5956 1 343 . 1 1 53 53 TYR C C 13 177.810 . . 1 . . . . . . . . . 5956 1 344 . 1 1 54 54 MET N N 15 120.370 . . 1 . . . . . . . . . 5956 1 345 . 1 1 54 54 MET H H 1 8.740 . . 1 . . . . . . . . . 5956 1 346 . 1 1 54 54 MET CA C 13 57.947 . . 1 . . . . . . . . . 5956 1 347 . 1 1 54 54 MET HA H 1 3.920 . . 1 . . . . . . . . . 5956 1 348 . 1 1 54 54 MET CB C 13 32.800 . . 1 . . . . . . . . . 5956 1 349 . 1 1 54 54 MET HB3 H 1 2.020 . . 2 . . . . . . . . . 5956 1 350 . 1 1 54 54 MET CE C 13 18.380 . . 1 . . . . . . . . . 5956 1 351 . 1 1 54 54 MET HE1 H 1 1.840 . . 1 . . . . . . . . . 5956 1 352 . 1 1 54 54 MET HE2 H 1 1.840 . . 1 . . . . . . . . . 5956 1 353 . 1 1 54 54 MET HE3 H 1 1.840 . . 1 . . . . . . . . . 5956 1 354 . 1 1 54 54 MET C C 13 178.104 . . 1 . . . . . . . . . 5956 1 355 . 1 1 55 55 ARG N N 15 119.752 . . 1 . . . . . . . . . 5956 1 356 . 1 1 55 55 ARG H H 1 8.677 . . 1 . . . . . . . . . 5956 1 357 . 1 1 55 55 ARG CA C 13 60.411 . . 1 . . . . . . . . . 5956 1 358 . 1 1 55 55 ARG HA H 1 3.880 . . 1 . . . . . . . . . 5956 1 359 . 1 1 55 55 ARG CB C 13 30.509 . . 1 . . . . . . . . . 5956 1 360 . 1 1 55 55 ARG HB3 H 1 2.030 . . 2 . . . . . . . . . 5956 1 361 . 1 1 55 55 ARG CG C 13 28.120 . . 1 . . . . . . . . . 5956 1 362 . 1 1 55 55 ARG HG3 H 1 1.860 . . 2 . . . . . . . . . 5956 1 363 . 1 1 55 55 ARG HG2 H 1 1.616 . . 2 . . . . . . . . . 5956 1 364 . 1 1 55 55 ARG C C 13 179.628 . . 1 . . . . . . . . . 5956 1 365 . 1 1 56 56 ARG N N 15 119.607 . . 1 . . . . . . . . . 5956 1 366 . 1 1 56 56 ARG H H 1 7.618 . . 1 . . . . . . . . . 5956 1 367 . 1 1 56 56 ARG CA C 13 59.365 . . 1 . . . . . . . . . 5956 1 368 . 1 1 56 56 ARG HA H 1 4.148 . . 1 . . . . . . . . . 5956 1 369 . 1 1 56 56 ARG CB C 13 29.963 . . 1 . . . . . . . . . 5956 1 370 . 1 1 56 56 ARG HB2 H 1 1.949 . . 2 . . . . . . . . . 5956 1 371 . 1 1 56 56 ARG HG3 H 1 1.653 . . 2 . . . . . . . . . 5956 1 372 . 1 1 56 56 ARG HG2 H 1 1.313 . . 2 . . . . . . . . . 5956 1 373 . 1 1 56 56 ARG HD3 H 1 3.285 . . 2 . . . . . . . . . 5956 1 374 . 1 1 56 56 ARG C C 13 178.595 . . 1 . . . . . . . . . 5956 1 375 . 1 1 57 57 LYS N N 15 122.937 . . 1 . . . . . . . . . 5956 1 376 . 1 1 57 57 LYS H H 1 8.249 . . 1 . . . . . . . . . 5956 1 377 . 1 1 57 57 LYS CA C 13 59.205 . . 1 . . . . . . . . . 5956 1 378 . 1 1 57 57 LYS HA H 1 3.960 . . 1 . . . . . . . . . 5956 1 379 . 1 1 57 57 LYS CB C 13 31.873 . . 1 . . . . . . . . . 5956 1 380 . 1 1 57 57 LYS HB2 H 1 1.855 . . 2 . . . . . . . . . 5956 1 381 . 1 1 57 57 LYS HG3 H 1 1.482 . . 2 . . . . . . . . . 5956 1 382 . 1 1 57 57 LYS HG2 H 1 1.860 . . 2 . . . . . . . . . 5956 1 383 . 1 1 57 57 LYS HD2 H 1 1.312 . . 2 . . . . . . . . . 5956 1 384 . 1 1 57 57 LYS HE2 H 1 3.294 . . 2 . . . . . . . . . 5956 1 385 . 1 1 57 57 LYS C C 13 178.445 . . 1 . . . . . . . . . 5956 1 386 . 1 1 58 58 VAL N N 15 118.280 . . 1 . . . . . . . . . 5956 1 387 . 1 1 58 58 VAL H H 1 8.505 . . 1 . . . . . . . . . 5956 1 388 . 1 1 58 58 VAL CA C 13 67.537 . . 1 . . . . . . . . . 5956 1 389 . 1 1 58 58 VAL HA H 1 3.432 . . 1 . . . . . . . . . 5956 1 390 . 1 1 58 58 VAL CB C 13 31.654 . . 1 . . . . . . . . . 5956 1 391 . 1 1 58 58 VAL HB H 1 2.078 . . 1 . . . . . . . . . 5956 1 392 . 1 1 58 58 VAL CG2 C 13 24.690 . . 1 . . . . . . . . . 5956 1 393 . 1 1 58 58 VAL HG21 H 1 0.722 . . 2 . . . . . . . . . 5956 1 394 . 1 1 58 58 VAL HG22 H 1 0.722 . . 2 . . . . . . . . . 5956 1 395 . 1 1 58 58 VAL HG23 H 1 0.722 . . 2 . . . . . . . . . 5956 1 396 . 1 1 58 58 VAL HG11 H 1 0.951 . . 2 . . . . . . . . . 5956 1 397 . 1 1 58 58 VAL HG12 H 1 0.951 . . 2 . . . . . . . . . 5956 1 398 . 1 1 58 58 VAL HG13 H 1 0.951 . . 2 . . . . . . . . . 5956 1 399 . 1 1 58 58 VAL C C 13 177.148 . . 1 . . . . . . . . . 5956 1 400 . 1 1 59 59 HIS N N 15 117.810 . . 1 . . . . . . . . . 5956 1 401 . 1 1 59 59 HIS H H 1 7.559 . . 1 . . . . . . . . . 5956 1 402 . 1 1 59 59 HIS CA C 13 60.113 . . 1 . . . . . . . . . 5956 1 403 . 1 1 59 59 HIS HA H 1 4.389 . . 1 . . . . . . . . . 5956 1 404 . 1 1 59 59 HIS CB C 13 30.511 . . 1 . . . . . . . . . 5956 1 405 . 1 1 59 59 HIS HB3 H 1 3.298 . . 2 . . . . . . . . . 5956 1 406 . 1 1 59 59 HIS HB2 H 1 2.307 . . 2 . . . . . . . . . 5956 1 407 . 1 1 59 59 HIS C C 13 178.277 . . 1 . . . . . . . . . 5956 1 408 . 1 1 60 60 THR N N 15 115.741 . . 1 . . . . . . . . . 5956 1 409 . 1 1 60 60 THR H H 1 8.379 . . 1 . . . . . . . . . 5956 1 410 . 1 1 60 60 THR CA C 13 66.699 . . 1 . . . . . . . . . 5956 1 411 . 1 1 60 60 THR HA H 1 3.947 . . 1 . . . . . . . . . 5956 1 412 . 1 1 60 60 THR CB C 13 69.185 . . 1 . . . . . . . . . 5956 1 413 . 1 1 60 60 THR HB H 1 4.350 . . 1 . . . . . . . . . 5956 1 414 . 1 1 60 60 THR CG2 C 13 21.870 . . 1 . . . . . . . . . 5956 1 415 . 1 1 60 60 THR HG21 H 1 1.325 . . 1 . . . . . . . . . 5956 1 416 . 1 1 60 60 THR HG22 H 1 1.325 . . 1 . . . . . . . . . 5956 1 417 . 1 1 60 60 THR HG23 H 1 1.325 . . 1 . . . . . . . . . 5956 1 418 . 1 1 60 60 THR C C 13 176.505 . . 1 . . . . . . . . . 5956 1 419 . 1 1 61 61 LEU N N 15 122.310 . . 1 . . . . . . . . . 5956 1 420 . 1 1 61 61 LEU H H 1 8.552 . . 1 . . . . . . . . . 5956 1 421 . 1 1 61 61 LEU CA C 13 58.187 . . 1 . . . . . . . . . 5956 1 422 . 1 1 61 61 LEU HA H 1 4.205 . . 1 . . . . . . . . . 5956 1 423 . 1 1 61 61 LEU CB C 13 42.422 . . 1 . . . . . . . . . 5956 1 424 . 1 1 61 61 LEU HB2 H 1 1.995 . . 2 . . . . . . . . . 5956 1 425 . 1 1 61 61 LEU CG C 13 24.500 . . 1 . . . . . . . . . 5956 1 426 . 1 1 61 61 LEU HG H 1 1.317 . . 1 . . . . . . . . . 5956 1 427 . 1 1 61 61 LEU HD11 H 1 0.912 . . 2 . . . . . . . . . 5956 1 428 . 1 1 61 61 LEU HD12 H 1 0.912 . . 2 . . . . . . . . . 5956 1 429 . 1 1 61 61 LEU HD13 H 1 0.912 . . 2 . . . . . . . . . 5956 1 430 . 1 1 61 61 LEU C C 13 179.210 . . 1 . . . . . . . . . 5956 1 431 . 1 1 62 62 GLN N N 15 117.403 . . 1 . . . . . . . . . 5956 1 432 . 1 1 62 62 GLN H H 1 8.411 . . 1 . . . . . . . . . 5956 1 433 . 1 1 62 62 GLN CA C 13 59.217 . . 1 . . . . . . . . . 5956 1 434 . 1 1 62 62 GLN HA H 1 3.976 . . 1 . . . . . . . . . 5956 1 435 . 1 1 62 62 GLN CB C 13 28.324 . . 1 . . . . . . . . . 5956 1 436 . 1 1 62 62 GLN HB3 H 1 2.053 . . 2 . . . . . . . . . 5956 1 437 . 1 1 62 62 GLN CG C 13 34.300 . . 1 . . . . . . . . . 5956 1 438 . 1 1 62 62 GLN HG3 H 1 2.558 . . 2 . . . . . . . . . 5956 1 439 . 1 1 62 62 GLN HG2 H 1 2.312 . . 2 . . . . . . . . . 5956 1 440 . 1 1 62 62 GLN NE2 N 15 112.185 . . 1 . . . . . . . . . 5956 1 441 . 1 1 62 62 GLN HE21 H 1 7.356 . . 2 . . . . . . . . . 5956 1 442 . 1 1 62 62 GLN HE22 H 1 6.800 . . 2 . . . . . . . . . 5956 1 443 . 1 1 62 62 GLN C C 13 178.550 . . 1 . . . . . . . . . 5956 1 444 . 1 1 63 63 GLN N N 15 119.400 . . 1 . . . . . . . . . 5956 1 445 . 1 1 63 63 GLN H H 1 7.745 . . 1 . . . . . . . . . 5956 1 446 . 1 1 63 63 GLN CA C 13 59.046 . . 1 . . . . . . . . . 5956 1 447 . 1 1 63 63 GLN HA H 1 4.119 . . 1 . . . . . . . . . 5956 1 448 . 1 1 63 63 GLN CB C 13 28.257 . . 1 . . . . . . . . . 5956 1 449 . 1 1 63 63 GLN HB3 H 1 2.076 . . 2 . . . . . . . . . 5956 1 450 . 1 1 63 63 GLN HB2 H 1 2.241 . . 2 . . . . . . . . . 5956 1 451 . 1 1 63 63 GLN NE2 N 15 113.200 . . 1 . . . . . . . . . 5956 1 452 . 1 1 63 63 GLN HE21 H 1 7.310 . . 2 . . . . . . . . . 5956 1 453 . 1 1 63 63 GLN HE22 H 1 6.823 . . 2 . . . . . . . . . 5956 1 454 . 1 1 63 63 GLN C C 13 178.484 . . 1 . . . . . . . . . 5956 1 455 . 1 1 64 64 ASP N N 15 121.785 . . 1 . . . . . . . . . 5956 1 456 . 1 1 64 64 ASP H H 1 8.180 . . 1 . . . . . . . . . 5956 1 457 . 1 1 64 64 ASP CA C 13 57.924 . . 1 . . . . . . . . . 5956 1 458 . 1 1 64 64 ASP HA H 1 4.470 . . 1 . . . . . . . . . 5956 1 459 . 1 1 64 64 ASP CB C 13 40.800 . . 1 . . . . . . . . . 5956 1 460 . 1 1 64 64 ASP HB3 H 1 3.030 . . 2 . . . . . . . . . 5956 1 461 . 1 1 64 64 ASP C C 13 179.604 . . 1 . . . . . . . . . 5956 1 462 . 1 1 65 65 ILE N N 15 121.700 . . 1 . . . . . . . . . 5956 1 463 . 1 1 65 65 ILE H H 1 8.401 . . 1 . . . . . . . . . 5956 1 464 . 1 1 65 65 ILE CA C 13 66.021 . . 1 . . . . . . . . . 5956 1 465 . 1 1 65 65 ILE HA H 1 3.601 . . 1 . . . . . . . . . 5956 1 466 . 1 1 65 65 ILE CB C 13 37.988 . . 1 . . . . . . . . . 5956 1 467 . 1 1 65 65 ILE HB H 1 1.857 . . 1 . . . . . . . . . 5956 1 468 . 1 1 65 65 ILE HG13 H 1 1.334 . . 1 . . . . . . . . . 5956 1 469 . 1 1 65 65 ILE CD1 C 13 16.870 . . 1 . . . . . . . . . 5956 1 470 . 1 1 65 65 ILE HD11 H 1 0.916 . . 1 . . . . . . . . . 5956 1 471 . 1 1 65 65 ILE HD12 H 1 0.916 . . 1 . . . . . . . . . 5956 1 472 . 1 1 65 65 ILE HD13 H 1 0.916 . . 1 . . . . . . . . . 5956 1 473 . 1 1 65 65 ILE CG2 C 13 15.500 . . 1 . . . . . . . . . 5956 1 474 . 1 1 65 65 ILE HG21 H 1 1.000 . . 1 . . . . . . . . . 5956 1 475 . 1 1 65 65 ILE HG22 H 1 1.000 . . 1 . . . . . . . . . 5956 1 476 . 1 1 65 65 ILE HG23 H 1 1.000 . . 1 . . . . . . . . . 5956 1 477 . 1 1 65 65 ILE C C 13 177.149 . . 1 . . . . . . . . . 5956 1 478 . 1 1 66 66 ASP N N 15 121.300 . . 1 . . . . . . . . . 5956 1 479 . 1 1 66 66 ASP H H 1 8.050 . . 1 . . . . . . . . . 5956 1 480 . 1 1 66 66 ASP CA C 13 58.154 . . 1 . . . . . . . . . 5956 1 481 . 1 1 66 66 ASP HA H 1 4.383 . . 1 . . . . . . . . . 5956 1 482 . 1 1 66 66 ASP CB C 13 40.453 . . 1 . . . . . . . . . 5956 1 483 . 1 1 66 66 ASP HB3 H 1 2.721 . . 2 . . . . . . . . . 5956 1 484 . 1 1 66 66 ASP C C 13 179.531 . . 1 . . . . . . . . . 5956 1 485 . 1 1 67 67 ASP N N 15 120.268 . . 1 . . . . . . . . . 5956 1 486 . 1 1 67 67 ASP H H 1 8.163 . . 1 . . . . . . . . . 5956 1 487 . 1 1 67 67 ASP CA C 13 57.947 . . 1 . . . . . . . . . 5956 1 488 . 1 1 67 67 ASP HA H 1 4.490 . . 1 . . . . . . . . . 5956 1 489 . 1 1 67 67 ASP CB C 13 41.325 . . 1 . . . . . . . . . 5956 1 490 . 1 1 67 67 ASP HB3 H 1 2.760 . . 2 . . . . . . . . . 5956 1 491 . 1 1 67 67 ASP HB2 H 1 2.902 . . 2 . . . . . . . . . 5956 1 492 . 1 1 67 67 ASP C C 13 179.087 . . 1 . . . . . . . . . 5956 1 493 . 1 1 68 68 LEU N N 15 122.026 . . 1 . . . . . . . . . 5956 1 494 . 1 1 68 68 LEU H H 1 8.406 . . 1 . . . . . . . . . 5956 1 495 . 1 1 68 68 LEU CA C 13 58.409 . . 1 . . . . . . . . . 5956 1 496 . 1 1 68 68 LEU HA H 1 4.000 . . 1 . . . . . . . . . 5956 1 497 . 1 1 68 68 LEU CB C 13 43.644 . . 1 . . . . . . . . . 5956 1 498 . 1 1 68 68 LEU HB3 H 1 1.315 . . 2 . . . . . . . . . 5956 1 499 . 1 1 68 68 LEU HB2 H 1 2.070 . . 2 . . . . . . . . . 5956 1 500 . 1 1 68 68 LEU HG H 1 1.840 . . 1 . . . . . . . . . 5956 1 501 . 1 1 68 68 LEU CD1 C 13 23.530 . . 1 . . . . . . . . . 5956 1 502 . 1 1 68 68 LEU HD11 H 1 0.930 . . 2 . . . . . . . . . 5956 1 503 . 1 1 68 68 LEU HD12 H 1 0.930 . . 2 . . . . . . . . . 5956 1 504 . 1 1 68 68 LEU HD13 H 1 0.930 . . 2 . . . . . . . . . 5956 1 505 . 1 1 68 68 LEU CD2 C 13 24.050 . . 1 . . . . . . . . . 5956 1 506 . 1 1 68 68 LEU HD21 H 1 0.910 . . 2 . . . . . . . . . 5956 1 507 . 1 1 68 68 LEU HD22 H 1 0.910 . . 2 . . . . . . . . . 5956 1 508 . 1 1 68 68 LEU HD23 H 1 0.910 . . 2 . . . . . . . . . 5956 1 509 . 1 1 68 68 LEU C C 13 179.939 . . 1 . . . . . . . . . 5956 1 510 . 1 1 69 69 LYS N N 15 120.455 . . 1 . . . . . . . . . 5956 1 511 . 1 1 69 69 LYS H H 1 9.019 . . 1 . . . . . . . . . 5956 1 512 . 1 1 69 69 LYS CA C 13 60.619 . . 1 . . . . . . . . . 5956 1 513 . 1 1 69 69 LYS HA H 1 3.983 . . 1 . . . . . . . . . 5956 1 514 . 1 1 69 69 LYS CB C 13 32.448 . . 1 . . . . . . . . . 5956 1 515 . 1 1 69 69 LYS HB2 H 1 1.650 . . 2 . . . . . . . . . 5956 1 516 . 1 1 69 69 LYS HG3 H 1 1.425 . . 2 . . . . . . . . . 5956 1 517 . 1 1 69 69 LYS HG2 H 1 1.384 . . 2 . . . . . . . . . 5956 1 518 . 1 1 69 69 LYS C C 13 180.041 . . 1 . . . . . . . . . 5956 1 519 . 1 1 70 70 ARG N N 15 121.500 . . 1 . . . . . . . . . 5956 1 520 . 1 1 70 70 ARG H H 1 7.871 . . 1 . . . . . . . . . 5956 1 521 . 1 1 70 70 ARG CA C 13 59.836 . . 1 . . . . . . . . . 5956 1 522 . 1 1 70 70 ARG HA H 1 4.144 . . 1 . . . . . . . . . 5956 1 523 . 1 1 70 70 ARG CB C 13 29.948 . . 1 . . . . . . . . . 5956 1 524 . 1 1 70 70 ARG HB3 H 1 1.876 . . 2 . . . . . . . . . 5956 1 525 . 1 1 70 70 ARG HB2 H 1 2.077 . . 2 . . . . . . . . . 5956 1 526 . 1 1 70 70 ARG CG C 13 28.100 . . 1 . . . . . . . . . 5956 1 527 . 1 1 70 70 ARG HG3 H 1 1.578 . . 2 . . . . . . . . . 5956 1 528 . 1 1 70 70 ARG HD3 H 1 2.749 . . 2 . . . . . . . . . 5956 1 529 . 1 1 70 70 ARG HD2 H 1 3.291 . . 2 . . . . . . . . . 5956 1 530 . 1 1 70 70 ARG C C 13 179.190 . . 1 . . . . . . . . . 5956 1 531 . 1 1 71 71 GLN N N 15 119.398 . . 1 . . . . . . . . . 5956 1 532 . 1 1 71 71 GLN H H 1 8.247 . . 1 . . . . . . . . . 5956 1 533 . 1 1 71 71 GLN CA C 13 59.119 . . 1 . . . . . . . . . 5956 1 534 . 1 1 71 71 GLN HA H 1 4.096 . . 1 . . . . . . . . . 5956 1 535 . 1 1 71 71 GLN CB C 13 28.718 . . 1 . . . . . . . . . 5956 1 536 . 1 1 71 71 GLN HB3 H 1 2.100 . . 2 . . . . . . . . . 5956 1 537 . 1 1 71 71 GLN HG3 H 1 2.440 . . 2 . . . . . . . . . 5956 1 538 . 1 1 71 71 GLN HG2 H 1 2.503 . . 2 . . . . . . . . . 5956 1 539 . 1 1 71 71 GLN NE2 N 15 111.290 . . 1 . . . . . . . . . 5956 1 540 . 1 1 71 71 GLN HE21 H 1 6.760 . . 2 . . . . . . . . . 5956 1 541 . 1 1 71 71 GLN HE22 H 1 7.270 . . 2 . . . . . . . . . 5956 1 542 . 1 1 71 71 GLN C C 13 178.476 . . 1 . . . . . . . . . 5956 1 543 . 1 1 72 72 ASN N N 15 119.924 . . 1 . . . . . . . . . 5956 1 544 . 1 1 72 72 ASN H H 1 8.764 . . 1 . . . . . . . . . 5956 1 545 . 1 1 72 72 ASN CA C 13 57.232 . . 1 . . . . . . . . . 5956 1 546 . 1 1 72 72 ASN HA H 1 4.296 . . 1 . . . . . . . . . 5956 1 547 . 1 1 72 72 ASN CB C 13 38.711 . . 1 . . . . . . . . . 5956 1 548 . 1 1 72 72 ASN HB3 H 1 2.731 . . 2 . . . . . . . . . 5956 1 549 . 1 1 72 72 ASN HB2 H 1 3.205 . . 2 . . . . . . . . . 5956 1 550 . 1 1 72 72 ASN ND2 N 15 106.339 . . 1 . . . . . . . . . 5956 1 551 . 1 1 72 72 ASN HD21 H 1 6.611 . . 2 . . . . . . . . . 5956 1 552 . 1 1 72 72 ASN HD22 H 1 7.641 . . 2 . . . . . . . . . 5956 1 553 . 1 1 72 72 ASN C C 13 176.765 . . 1 . . . . . . . . . 5956 1 554 . 1 1 73 73 ALA N N 15 121.453 . . 1 . . . . . . . . . 5956 1 555 . 1 1 73 73 ALA H H 1 7.908 . . 1 . . . . . . . . . 5956 1 556 . 1 1 73 73 ALA CA C 13 55.225 . . 1 . . . . . . . . . 5956 1 557 . 1 1 73 73 ALA HA H 1 4.179 . . 1 . . . . . . . . . 5956 1 558 . 1 1 73 73 ALA CB C 13 18.050 . . 1 . . . . . . . . . 5956 1 559 . 1 1 73 73 ALA HB1 H 1 1.564 . . 1 . . . . . . . . . 5956 1 560 . 1 1 73 73 ALA HB2 H 1 1.564 . . 1 . . . . . . . . . 5956 1 561 . 1 1 73 73 ALA HB3 H 1 1.564 . . 1 . . . . . . . . . 5956 1 562 . 1 1 73 73 ALA C C 13 181.010 . . 1 . . . . . . . . . 5956 1 563 . 1 1 74 74 LEU N N 15 119.748 . . 1 . . . . . . . . . 5956 1 564 . 1 1 74 74 LEU H H 1 7.718 . . 1 . . . . . . . . . 5956 1 565 . 1 1 74 74 LEU CA C 13 58.200 . . 1 . . . . . . . . . 5956 1 566 . 1 1 74 74 LEU HA H 1 4.122 . . 1 . . . . . . . . . 5956 1 567 . 1 1 74 74 LEU CB C 13 41.912 . . 1 . . . . . . . . . 5956 1 568 . 1 1 74 74 LEU HB3 H 1 1.845 . . 2 . . . . . . . . . 5956 1 569 . 1 1 74 74 LEU HB2 H 1 1.582 . . 2 . . . . . . . . . 5956 1 570 . 1 1 74 74 LEU HG H 1 1.323 . . 1 . . . . . . . . . 5956 1 571 . 1 1 74 74 LEU HD11 H 1 0.919 . . 2 . . . . . . . . . 5956 1 572 . 1 1 74 74 LEU HD12 H 1 0.919 . . 2 . . . . . . . . . 5956 1 573 . 1 1 74 74 LEU HD13 H 1 0.919 . . 2 . . . . . . . . . 5956 1 574 . 1 1 74 74 LEU C C 13 180.335 . . 1 . . . . . . . . . 5956 1 575 . 1 1 75 75 LEU N N 15 121.460 . . 1 . . . . . . . . . 5956 1 576 . 1 1 75 75 LEU H H 1 8.250 . . 1 . . . . . . . . . 5956 1 577 . 1 1 75 75 LEU CA C 13 58.222 . . 1 . . . . . . . . . 5956 1 578 . 1 1 75 75 LEU HA H 1 4.116 . . 1 . . . . . . . . . 5956 1 579 . 1 1 75 75 LEU CB C 13 43.752 . . 1 . . . . . . . . . 5956 1 580 . 1 1 75 75 LEU HB3 H 1 2.190 . . 2 . . . . . . . . . 5956 1 581 . 1 1 75 75 LEU HG H 1 1.644 . . 1 . . . . . . . . . 5956 1 582 . 1 1 75 75 LEU HD11 H 1 0.969 . . 2 . . . . . . . . . 5956 1 583 . 1 1 75 75 LEU HD12 H 1 0.969 . . 2 . . . . . . . . . 5956 1 584 . 1 1 75 75 LEU HD13 H 1 0.969 . . 2 . . . . . . . . . 5956 1 585 . 1 1 75 75 LEU HD21 H 1 0.898 . . 2 . . . . . . . . . 5956 1 586 . 1 1 75 75 LEU HD22 H 1 0.898 . . 2 . . . . . . . . . 5956 1 587 . 1 1 75 75 LEU HD23 H 1 0.898 . . 2 . . . . . . . . . 5956 1 588 . 1 1 75 75 LEU C C 13 178.973 . . 1 . . . . . . . . . 5956 1 589 . 1 1 76 76 GLU N N 15 119.469 . . 1 . . . . . . . . . 5956 1 590 . 1 1 76 76 GLU H H 1 8.659 . . 1 . . . . . . . . . 5956 1 591 . 1 1 76 76 GLU CA C 13 60.400 . . 1 . . . . . . . . . 5956 1 592 . 1 1 76 76 GLU HA H 1 3.904 . . 1 . . . . . . . . . 5956 1 593 . 1 1 76 76 GLU CB C 13 29.554 . . 1 . . . . . . . . . 5956 1 594 . 1 1 76 76 GLU HB3 H 1 2.142 . . 2 . . . . . . . . . 5956 1 595 . 1 1 76 76 GLU HB2 H 1 2.077 . . 2 . . . . . . . . . 5956 1 596 . 1 1 76 76 GLU CG C 13 37.200 . . 1 . . . . . . . . . 5956 1 597 . 1 1 76 76 GLU HG3 H 1 2.434 . . 2 . . . . . . . . . 5956 1 598 . 1 1 76 76 GLU HG2 H 1 2.200 . . 2 . . . . . . . . . 5956 1 599 . 1 1 76 76 GLU C C 13 179.362 . . 1 . . . . . . . . . 5956 1 600 . 1 1 77 77 GLN N N 15 117.636 . . 1 . . . . . . . . . 5956 1 601 . 1 1 77 77 GLN H H 1 7.763 . . 1 . . . . . . . . . 5956 1 602 . 1 1 77 77 GLN CA C 13 59.008 . . 1 . . . . . . . . . 5956 1 603 . 1 1 77 77 GLN HA H 1 4.000 . . 1 . . . . . . . . . 5956 1 604 . 1 1 77 77 GLN CB C 13 28.299 . . 1 . . . . . . . . . 5956 1 605 . 1 1 77 77 GLN HB3 H 1 1.882 . . 2 . . . . . . . . . 5956 1 606 . 1 1 77 77 GLN HG3 H 1 2.562 . . 2 . . . . . . . . . 5956 1 607 . 1 1 77 77 GLN HG2 H 1 2.256 . . 2 . . . . . . . . . 5956 1 608 . 1 1 77 77 GLN C C 13 178.733 . . 1 . . . . . . . . . 5956 1 609 . 1 1 78 78 GLN N N 15 121.481 . . 1 . . . . . . . . . 5956 1 610 . 1 1 78 78 GLN H H 1 8.031 . . 1 . . . . . . . . . 5956 1 611 . 1 1 78 78 GLN CA C 13 59.232 . . 1 . . . . . . . . . 5956 1 612 . 1 1 78 78 GLN HA H 1 4.151 . . 1 . . . . . . . . . 5956 1 613 . 1 1 78 78 GLN CB C 13 28.734 . . 1 . . . . . . . . . 5956 1 614 . 1 1 78 78 GLN HB2 H 1 2.171 . . 2 . . . . . . . . . 5956 1 615 . 1 1 78 78 GLN CG C 13 34.430 . . 1 . . . . . . . . . 5956 1 616 . 1 1 78 78 GLN HG3 H 1 2.336 . . 2 . . . . . . . . . 5956 1 617 . 1 1 78 78 GLN HG2 H 1 2.569 . . 2 . . . . . . . . . 5956 1 618 . 1 1 78 78 GLN C C 13 178.526 . . 1 . . . . . . . . . 5956 1 619 . 1 1 79 79 VAL N N 15 119.675 . . 1 . . . . . . . . . 5956 1 620 . 1 1 79 79 VAL H H 1 8.404 . . 1 . . . . . . . . . 5956 1 621 . 1 1 79 79 VAL CA C 13 67.490 . . 1 . . . . . . . . . 5956 1 622 . 1 1 79 79 VAL HA H 1 3.458 . . 1 . . . . . . . . . 5956 1 623 . 1 1 79 79 VAL CB C 13 31.805 . . 1 . . . . . . . . . 5956 1 624 . 1 1 79 79 VAL HB H 1 2.160 . . 1 . . . . . . . . . 5956 1 625 . 1 1 79 79 VAL CG2 C 13 21.500 . . 1 . . . . . . . . . 5956 1 626 . 1 1 79 79 VAL HG21 H 1 0.878 . . 2 . . . . . . . . . 5956 1 627 . 1 1 79 79 VAL HG22 H 1 0.878 . . 2 . . . . . . . . . 5956 1 628 . 1 1 79 79 VAL HG23 H 1 0.878 . . 2 . . . . . . . . . 5956 1 629 . 1 1 79 79 VAL CG1 C 13 24.110 . . 1 . . . . . . . . . 5956 1 630 . 1 1 79 79 VAL HG11 H 1 1.010 . . 2 . . . . . . . . . 5956 1 631 . 1 1 79 79 VAL HG12 H 1 1.010 . . 2 . . . . . . . . . 5956 1 632 . 1 1 79 79 VAL HG13 H 1 1.010 . . 2 . . . . . . . . . 5956 1 633 . 1 1 79 79 VAL C C 13 177.896 . . 1 . . . . . . . . . 5956 1 634 . 1 1 80 80 ARG N N 15 117.434 . . 1 . . . . . . . . . 5956 1 635 . 1 1 80 80 ARG H H 1 7.829 . . 1 . . . . . . . . . 5956 1 636 . 1 1 80 80 ARG CA C 13 59.040 . . 1 . . . . . . . . . 5956 1 637 . 1 1 80 80 ARG HA H 1 4.100 . . 1 . . . . . . . . . 5956 1 638 . 1 1 80 80 ARG CB C 13 30.221 . . 1 . . . . . . . . . 5956 1 639 . 1 1 80 80 ARG HB3 H 1 1.906 . . 2 . . . . . . . . . 5956 1 640 . 1 1 80 80 ARG HB2 H 1 2.150 . . 2 . . . . . . . . . 5956 1 641 . 1 1 80 80 ARG HG3 H 1 1.533 . . 2 . . . . . . . . . 5956 1 642 . 1 1 80 80 ARG HD2 H 1 3.236 . . 2 . . . . . . . . . 5956 1 643 . 1 1 80 80 ARG C C 13 179.464 . . 1 . . . . . . . . . 5956 1 644 . 1 1 81 81 ALA N N 15 121.568 . . 1 . . . . . . . . . 5956 1 645 . 1 1 81 81 ALA H H 1 7.995 . . 1 . . . . . . . . . 5956 1 646 . 1 1 81 81 ALA CA C 13 54.619 . . 1 . . . . . . . . . 5956 1 647 . 1 1 81 81 ALA HA H 1 4.181 . . 1 . . . . . . . . . 5956 1 648 . 1 1 81 81 ALA CB C 13 18.307 . . 1 . . . . . . . . . 5956 1 649 . 1 1 81 81 ALA HB1 H 1 1.534 . . 1 . . . . . . . . . 5956 1 650 . 1 1 81 81 ALA HB2 H 1 1.534 . . 1 . . . . . . . . . 5956 1 651 . 1 1 81 81 ALA HB3 H 1 1.534 . . 1 . . . . . . . . . 5956 1 652 . 1 1 81 81 ALA C C 13 180.228 . . 1 . . . . . . . . . 5956 1 653 . 1 1 82 82 LEU N N 15 119.358 . . 1 . . . . . . . . . 5956 1 654 . 1 1 82 82 LEU H H 1 8.020 . . 1 . . . . . . . . . 5956 1 655 . 1 1 82 82 LEU CA C 13 56.882 . . 1 . . . . . . . . . 5956 1 656 . 1 1 82 82 LEU HA H 1 4.120 . . 1 . . . . . . . . . 5956 1 657 . 1 1 82 82 LEU CB C 13 43.556 . . 1 . . . . . . . . . 5956 1 658 . 1 1 82 82 LEU HB3 H 1 1.904 . . 2 . . . . . . . . . 5956 1 659 . 1 1 82 82 LEU HG H 1 1.519 . . 1 . . . . . . . . . 5956 1 660 . 1 1 82 82 LEU HD11 H 1 0.940 . . 2 . . . . . . . . . 5956 1 661 . 1 1 82 82 LEU HD12 H 1 0.940 . . 2 . . . . . . . . . 5956 1 662 . 1 1 82 82 LEU HD13 H 1 0.940 . . 2 . . . . . . . . . 5956 1 663 . 1 1 82 82 LEU CD2 C 13 24.390 . . 1 . . . . . . . . . 5956 1 664 . 1 1 82 82 LEU C C 13 179.294 . . 1 . . . . . . . . . 5956 1 665 . 1 1 83 83 GLU N N 15 120.282 . . 1 . . . . . . . . . 5956 1 666 . 1 1 83 83 GLU H H 1 8.366 . . 1 . . . . . . . . . 5956 1 667 . 1 1 83 83 GLU CA C 13 58.848 . . 1 . . . . . . . . . 5956 1 668 . 1 1 83 83 GLU HA H 1 4.132 . . 1 . . . . . . . . . 5956 1 669 . 1 1 83 83 GLU CB C 13 29.979 . . 1 . . . . . . . . . 5956 1 670 . 1 1 83 83 GLU HB3 H 1 2.010 . . 2 . . . . . . . . . 5956 1 671 . 1 1 83 83 GLU HB2 H 1 2.180 . . 2 . . . . . . . . . 5956 1 672 . 1 1 83 83 GLU CG C 13 36.560 . . 1 . . . . . . . . . 5956 1 673 . 1 1 83 83 GLU HG3 H 1 2.481 . . 2 . . . . . . . . . 5956 1 674 . 1 1 83 83 GLU C C 13 178.396 . . 1 . . . . . . . . . 5956 1 675 . 1 1 84 84 GLY N N 15 107.735 . . 1 . . . . . . . . . 5956 1 676 . 1 1 84 84 GLY H H 1 8.103 . . 1 . . . . . . . . . 5956 1 677 . 1 1 84 84 GLY CA C 13 45.954 . . 1 . . . . . . . . . 5956 1 678 . 1 1 84 84 GLY HA3 H 1 3.950 . . 2 . . . . . . . . . 5956 1 679 . 1 1 84 84 GLY C C 13 174.810 . . 1 . . . . . . . . . 5956 1 680 . 1 1 85 85 SER N N 15 115.624 . . 1 . . . . . . . . . 5956 1 681 . 1 1 85 85 SER H H 1 7.822 . . 1 . . . . . . . . . 5956 1 682 . 1 1 85 85 SER CA C 13 59.024 . . 1 . . . . . . . . . 5956 1 683 . 1 1 85 85 SER HA H 1 4.520 . . 1 . . . . . . . . . 5956 1 684 . 1 1 85 85 SER CB C 13 64.227 . . 1 . . . . . . . . . 5956 1 685 . 1 1 85 85 SER HB3 H 1 4.069 . . 2 . . . . . . . . . 5956 1 686 . 1 1 85 85 SER HB2 H 1 4.050 . . 2 . . . . . . . . . 5956 1 687 . 1 1 85 85 SER C C 13 174.779 . . 1 . . . . . . . . . 5956 1 688 . 1 1 86 86 GLY N N 15 110.396 . . 1 . . . . . . . . . 5956 1 689 . 1 1 86 86 GLY H H 1 8.232 . . 1 . . . . . . . . . 5956 1 690 . 1 1 86 86 GLY CA C 13 45.688 . . 1 . . . . . . . . . 5956 1 691 . 1 1 86 86 GLY HA3 H 1 3.970 . . 2 . . . . . . . . . 5956 1 692 . 1 1 86 86 GLY HA2 H 1 4.064 . . 2 . . . . . . . . . 5956 1 693 . 1 1 86 86 GLY C C 13 173.489 . . 1 . . . . . . . . . 5956 1 694 . 1 1 87 87 CYS N N 15 123.760 . . 1 . . . . . . . . . 5956 1 695 . 1 1 87 87 CYS H H 1 7.944 . . 1 . . . . . . . . . 5956 1 696 . 1 1 87 87 CYS CA C 13 57.645 . . 1 . . . . . . . . . 5956 1 697 . 1 1 87 87 CYS HA H 1 4.475 . . 1 . . . . . . . . . 5956 1 698 . 1 1 87 87 CYS CB C 13 43.300 . . 1 . . . . . . . . . 5956 1 699 . 1 1 87 87 CYS HB3 H 1 3.278 . . 2 . . . . . . . . . 5956 1 700 . 1 1 87 87 CYS HB2 H 1 3.008 . . 2 . . . . . . . . . 5956 1 stop_ save_