data_5817 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5817 _Entry.Title ; NMR Structure of a Prototype LNR Module from Human Notch1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-04 _Entry.Accession_date 2003-06-04 _Entry.Last_release_date 2003-06-04 _Entry.Original_release_date 2003-06-04 _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 D. Vardar . . . . 5817 2 C. North . L. . . 5817 3 C. Sanchez-Irizarry . . . . 5817 4 J. Aster . C. . . 5817 5 S. Blacklow . C. . . 5817 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5817 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 5817 '15N chemical shifts' 40 5817 '1H chemical shifts' 177 5817 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 . . 2003-09-08 . original BMRB . 5817 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5817 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22680620 _Citation.DOI . _Citation.PubMed_ID 12795601 _Citation.Full_citation . _Citation.Title ; Nuclear Magnetic Resonance Structure of a Prototype Lin12-Notch Repeat Module from Human Notch1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 23 _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 7061 _Citation.Page_last 7067 _Citation.Year 2003 _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 D. Vardar . . . . 5817 1 2 C. North . L. . . 5817 1 3 C. Sanchez-Irizarry . . . . 5817 1 4 J. Aster . C. . . 5817 1 5 S. Blacklow . C. . . 5817 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'LIN12/Notch repeat' 5817 1 'Notch signaling' 5817 1 'calcium-binding domain' 5817 1 'disulfide bond' 5817 1 'protein module' 5817 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Intersectin_2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Intersectin_2 _Assembly.Entry_ID 5817 _Assembly.ID 1 _Assembly.Name 'Neurogenic locus notch homolog protein 1' _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 5817 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 'Intersectin 2' 1 $Intersectin_2 . . . . . . . . . 5817 1 2 'CALCIUM ION' 2 $CA . . . . . . . . . 5817 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 4 4 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 5817 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 5817 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 5817 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 1PB5 . . . . . . 5817 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Intersectin 2' abbreviation 5817 1 'Neurogenic locus notch homolog protein 1' system 5817 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Intersectin_2 _Entity.Sf_category entity _Entity.Sf_framecode Intersectin_2 _Entity.Entry_ID 5817 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Neurogenic locus notch homolog protein 1' _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 ; EEACELPECQEDAGNKVCSL QCNNHACGWDGGDCS ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . . PDB 1PB5 . 'Nmr Structure Of A Prototype Lnr Module From Human Notch1' . . . . . 100.00 35 100.00 100.00 2.55e-11 . . . . 5817 1 . . DBJ BAD93110 . 'notch1 preproprotein variant [Homo sapiens]' . . . . . 100.00 2067 100.00 100.00 2.94e-12 . . . . 5817 1 . . EMBL CAI13934 . 'Notch homolog 1, translocation-associated (Drosophila) [Homo sapiens]' . . . . . 100.00 2555 100.00 100.00 4.42e-12 . . . . 5817 1 . . EMBL CAI16149 . 'Notch homolog 1, translocation-associated (Drosophila) [Homo sapiens]' . . . . . 100.00 2555 100.00 100.00 4.42e-12 . . . . 5817 1 . . GenBank AAA60614 . TAN1 . . . . . 100.00 2444 100.00 100.00 5.05e-12 . . . . 5817 1 . . GenBank AAG33848 . 'NOTCH 1 [Homo sapiens]' . . . . . 100.00 2556 100.00 100.00 4.24e-12 . . . . 5817 1 . . GenBank EAW88241 . 'Notch homolog 1, translocation-associated (Drosophila) [Homo sapiens]' . . . . . 100.00 2514 100.00 100.00 4.17e-12 . . . . 5817 1 . . REF NP_060087 . 'notch1 preproprotein [Homo sapiens]' . . . . . 100.00 2555 100.00 100.00 4.42e-12 . . . . 5817 1 . . REF XP_001116824 . 'PREDICTED: notch1, partial [Macaca mulatta]' . . . . . 100.00 332 100.00 100.00 6.49e-12 . . . . 5817 1 . . REF XP_001171581 . 'PREDICTED: notch1 isoform 1 [Pan troglodytes]' . . . . . 100.00 2556 100.00 100.00 4.46e-12 . . . . 5817 1 . . REF XP_520371 . 'PREDICTED: notch1 isoform 2 [Pan troglodytes]' . . . . . 100.00 2555 100.00 100.00 4.46e-12 . . . . 5817 1 . . SWISS-PROT P46531 . ; Neurogenic locus notch homolog protein 1 precursor (Notch 1) (hN1) (Translocation-associated notch protein TAN-1) [Contains: Notch 1 extracellular truncation; Notch 1 intracellular domain] ; . . . . . 100.00 2556 100.00 100.00 4.24e-12 . . . . 5817 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Intersectin 2' abbreviation 5817 1 'Intersectin 2' variant 5817 1 'Neurogenic locus notch homolog protein 1' common 5817 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 . GLU . 5817 1 2 . GLU . 5817 1 3 . ALA . 5817 1 4 . CYS . 5817 1 5 . GLU . 5817 1 6 . LEU . 5817 1 7 . PRO . 5817 1 8 . GLU . 5817 1 9 . CYS . 5817 1 10 . GLN . 5817 1 11 . GLU . 5817 1 12 . ASP . 5817 1 13 . ALA . 5817 1 14 . GLY . 5817 1 15 . ASN . 5817 1 16 . LYS . 5817 1 17 . VAL . 5817 1 18 . CYS . 5817 1 19 . SER . 5817 1 20 . LEU . 5817 1 21 . GLN . 5817 1 22 . CYS . 5817 1 23 . ASN . 5817 1 24 . ASN . 5817 1 25 . HIS . 5817 1 26 . ALA . 5817 1 27 . CYS . 5817 1 28 . GLY . 5817 1 29 . TRP . 5817 1 30 . ASP . 5817 1 31 . GLY . 5817 1 32 . GLY . 5817 1 33 . ASP . 5817 1 34 . CYS . 5817 1 35 . SER . 5817 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 5817 1 . GLU 2 2 5817 1 . ALA 3 3 5817 1 . CYS 4 4 5817 1 . GLU 5 5 5817 1 . LEU 6 6 5817 1 . PRO 7 7 5817 1 . GLU 8 8 5817 1 . CYS 9 9 5817 1 . GLN 10 10 5817 1 . GLU 11 11 5817 1 . ASP 12 12 5817 1 . ALA 13 13 5817 1 . GLY 14 14 5817 1 . ASN 15 15 5817 1 . LYS 16 16 5817 1 . VAL 17 17 5817 1 . CYS 18 18 5817 1 . SER 19 19 5817 1 . LEU 20 20 5817 1 . GLN 21 21 5817 1 . CYS 22 22 5817 1 . ASN 23 23 5817 1 . ASN 24 24 5817 1 . HIS 25 25 5817 1 . ALA 26 26 5817 1 . CYS 27 27 5817 1 . GLY 28 28 5817 1 . TRP 29 29 5817 1 . ASP 30 30 5817 1 . GLY 31 31 5817 1 . GLY 32 32 5817 1 . ASP 33 33 5817 1 . CYS 34 34 5817 1 . SER 35 35 5817 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5817 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CA . 5817 2 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 5817 _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 $Intersectin_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5817 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 5817 _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 $Intersectin_2 . 'recombinant technology' . . . . . . . . . . . . . . . . 5817 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 5817 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 15:27:54 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5817 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5817 CA [Ca++] SMILES CACTVS 3.341 5817 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5817 CA [Ca+2] SMILES ACDLabs 10.04 5817 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5817 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5817 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5817 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5817 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5817 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5817 _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 'Neurogenic locus notch homolog protein 1' [U-15N] . . 1 $Intersectin_2 . . 1 . . mM . . . . 5817 1 2 'calcium salt' . . . . . . . 10 . . mM . . . . 5817 1 3 DSS . . . . . . . 0.5 . . mM . . . . 5817 1 4 H2O . . . . . . . 90 . . % . . . . 5817 1 5 D2O . . . . . . . 10 . . % . . . . 5817 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5817 _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 'Neurogenic locus notch homolog protein 1' '[U-13C; U-15N]' . . 1 $Intersectin_2 . . 1 . . mM . . . . 5817 2 2 'calcium salt' . . . . . . . 10 . . mM . . . . 5817 2 3 DSS . . . . . . . 0.5 . . mM . . . . 5817 2 4 H2O . . . . . . . 90 . . % . . . . 5817 2 5 D2O . . . . . . . 10 . . % . . . . 5817 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5817 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neurogenic locus notch homolog protein 1' [U-15N] . . 1 $Intersectin_2 . . 1.5 . . mM . . . . 5817 3 2 'calcium salt' . . . . . . . 10 . . mM . . . . 5817 3 3 DSS . . . . . . . 0.5 . . mM . . . . 5817 3 4 PIPES [U-2H] . . . . . . 50 . . mM . . . . 5817 3 5 H2O . . . . . . . 90 . . % . . . . 5817 3 6 D2O . . . . . . . 10 . . % . . . . 5817 3 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 5817 _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' 10 . mM 5817 1 pH 6.5 . n/a 5817 1 pressure 1 . atm 5817 1 temperature 298 . K 5817 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5817 _Sample_condition_list.ID 2 _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' 60 . mM 5817 2 pH 7.0 . n/a 5817 2 pressure 1 . atm 5817 2 temperature 283 . K 5817 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5817 _Software.ID 1 _Software.Type . _Software.Name XWINNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5817 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5817 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5817 2 stop_ save_ save_NmrView _Software.Sf_category software _Software.Sf_framecode NmrView _Software.Entry_ID 5817 _Software.ID 3 _Software.Type . _Software.Name NmrView _Software.Version 5.0.4 _Software.DOI . _Software.Details 'Johnson, B.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5817 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5817 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure refinement' 5817 4 'structure solution' 5817 4 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 5817 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5817 _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 . 400 . . . 5817 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 5817 _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 HNCA . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5817 1 2 HNCOCA . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5817 1 3 '13C HSQC' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5817 1 4 '3D 15N-separated TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5817 1 5 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5817 1 6 15N-HSQC . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5817 1 7 15N-HMQC-J . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5817 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 5817 _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 0.0 . indirect 0.251449530 . . . . . 5817 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5817 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5817 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 5817 _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 HNCA . . . 5817 1 2 HNCOCA . . . 5817 1 3 '13C HSQC' . . . 5817 1 4 '3D 15N-separated TOCSY' . . . 5817 1 5 '2D TOCSY' . . . 5817 1 6 15N-HSQC . . . 5817 1 7 15N-HMQC-J . . . 5817 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 1 1 GLU N N 15 123.670 0.015 . 1 . . . . . . . . . 5817 1 2 . 1 1 1 1 GLU H H 1 8.950 0.015 . 1 . . . . . . . . . 5817 1 3 . 1 1 1 1 GLU HA H 1 4.048 0.015 . 1 . . . . . . . . . 5817 1 4 . 1 1 1 1 GLU CB C 13 28.680 1.5 . 1 . . . . . . . . . 5817 1 5 . 1 1 1 1 GLU HB2 H 1 2.083 0.015 . 2 . . . . . . . . . 5817 1 6 . 1 1 1 1 GLU CG C 13 35.000 1.5 . 1 . . . . . . . . . 5817 1 7 . 1 1 1 1 GLU HG2 H 1 2.360 0.015 . 2 . . . . . . . . . 5817 1 8 . 1 1 2 2 GLU N N 15 123.835 0.015 . 1 . . . . . . . . . 5817 1 9 . 1 1 2 2 GLU H H 1 8.933 0.015 . 1 . . . . . . . . . 5817 1 10 . 1 1 2 2 GLU CA C 13 56.728 1.5 . 1 . . . . . . . . . 5817 1 11 . 1 1 2 2 GLU HA H 1 4.354 0.015 . 1 . . . . . . . . . 5817 1 12 . 1 1 2 2 GLU CB C 13 31.147 1.5 . 1 . . . . . . . . . 5817 1 13 . 1 1 2 2 GLU HB3 H 1 2.083 0.015 . 2 . . . . . . . . . 5817 1 14 . 1 1 2 2 GLU HB2 H 1 1.921 0.015 . 2 . . . . . . . . . 5817 1 15 . 1 1 2 2 GLU HG2 H 1 2.297 0.015 . 2 . . . . . . . . . 5817 1 16 . 1 1 3 3 ALA N N 15 125.267 0.015 . 1 . . . . . . . . . 5817 1 17 . 1 1 3 3 ALA H H 1 8.552 0.015 . 1 . . . . . . . . . 5817 1 18 . 1 1 3 3 ALA CA C 13 51.500 1.5 . 1 . . . . . . . . . 5817 1 19 . 1 1 3 3 ALA HA H 1 4.383 0.015 . 1 . . . . . . . . . 5817 1 20 . 1 1 3 3 ALA CB C 13 20.400 1.5 . 1 . . . . . . . . . 5817 1 21 . 1 1 3 3 ALA HB1 H 1 1.330 0.015 . 1 . . . . . . . . . 5817 1 22 . 1 1 3 3 ALA HB2 H 1 1.330 0.015 . 1 . . . . . . . . . 5817 1 23 . 1 1 3 3 ALA HB3 H 1 1.330 0.015 . 1 . . . . . . . . . 5817 1 24 . 1 1 4 4 CYS N N 15 120.312 0.015 . 1 . . . . . . . . . 5817 1 25 . 1 1 4 4 CYS H H 1 8.638 0.015 . 1 . . . . . . . . . 5817 1 26 . 1 1 4 4 CYS CA C 13 56.000 1.5 . 1 . . . . . . . . . 5817 1 27 . 1 1 4 4 CYS HA H 1 4.290 0.015 . 1 . . . . . . . . . 5817 1 28 . 1 1 4 4 CYS CB C 13 42.000 1.5 . 1 . . . . . . . . . 5817 1 29 . 1 1 4 4 CYS HB3 H 1 3.045 0.015 . 2 . . . . . . . . . 5817 1 30 . 1 1 4 4 CYS HB2 H 1 3.125 0.015 . 2 . . . . . . . . . 5817 1 31 . 1 1 5 5 GLU N N 15 129.841 0.015 . 1 . . . . . . . . . 5817 1 32 . 1 1 5 5 GLU H H 1 9.407 0.015 . 1 . . . . . . . . . 5817 1 33 . 1 1 5 5 GLU CA C 13 57.500 1.5 . 1 . . . . . . . . . 5817 1 34 . 1 1 5 5 GLU HA H 1 4.274 0.015 . 1 . . . . . . . . . 5817 1 35 . 1 1 5 5 GLU CB C 13 29.850 1.5 . 1 . . . . . . . . . 5817 1 36 . 1 1 5 5 GLU HB3 H 1 2.230 0.015 . 2 . . . . . . . . . 5817 1 37 . 1 1 5 5 GLU HB2 H 1 1.905 0.015 . 2 . . . . . . . . . 5817 1 38 . 1 1 5 5 GLU CG C 13 36.200 1.5 . 1 . . . . . . . . . 5817 1 39 . 1 1 5 5 GLU HG3 H 1 2.230 0.015 . 2 . . . . . . . . . 5817 1 40 . 1 1 5 5 GLU HG2 H 1 2.328 0.015 . 2 . . . . . . . . . 5817 1 41 . 1 1 6 6 LEU N N 15 121.456 0.015 . 1 . . . . . . . . . 5817 1 42 . 1 1 6 6 LEU H H 1 7.139 0.015 . 1 . . . . . . . . . 5817 1 43 . 1 1 6 6 LEU CA C 13 51.800 1.5 . 1 . . . . . . . . . 5817 1 44 . 1 1 6 6 LEU HA H 1 4.971 0.015 . 1 . . . . . . . . . 5817 1 45 . 1 1 6 6 LEU CB C 13 42.700 1.5 . 1 . . . . . . . . . 5817 1 46 . 1 1 6 6 LEU HB3 H 1 1.953 0.015 . 2 . . . . . . . . . 5817 1 47 . 1 1 6 6 LEU HB2 H 1 1.533 0.015 . 2 . . . . . . . . . 5817 1 48 . 1 1 6 6 LEU CG C 13 25.700 1.5 . 1 . . . . . . . . . 5817 1 49 . 1 1 6 6 LEU HG H 1 1.532 0.015 . 1 . . . . . . . . . 5817 1 50 . 1 1 6 6 LEU CD1 C 13 24.000 1.5 . 1 . . . . . . . . . 5817 1 51 . 1 1 6 6 LEU HD11 H 1 0.863 0.015 . 2 . . . . . . . . . 5817 1 52 . 1 1 6 6 LEU HD12 H 1 0.863 0.015 . 2 . . . . . . . . . 5817 1 53 . 1 1 6 6 LEU HD13 H 1 0.863 0.015 . 2 . . . . . . . . . 5817 1 54 . 1 1 6 6 LEU CD2 C 13 26.000 1.5 . 1 . . . . . . . . . 5817 1 55 . 1 1 7 7 PRO CA C 13 64.700 1.5 . 1 . . . . . . . . . 5817 1 56 . 1 1 7 7 PRO HA H 1 4.325 0.015 . 1 . . . . . . . . . 5817 1 57 . 1 1 7 7 PRO CB C 13 32.000 1.5 . 1 . . . . . . . . . 5817 1 58 . 1 1 7 7 PRO HB3 H 1 2.087 0.015 . 2 . . . . . . . . . 5817 1 59 . 1 1 7 7 PRO HB2 H 1 2.377 0.015 . 2 . . . . . . . . . 5817 1 60 . 1 1 7 7 PRO CG C 13 27.000 1.5 . 1 . . . . . . . . . 5817 1 61 . 1 1 7 7 PRO HG3 H 1 2.110 0.015 . 2 . . . . . . . . . 5817 1 62 . 1 1 7 7 PRO HG2 H 1 2.020 0.015 . 2 . . . . . . . . . 5817 1 63 . 1 1 7 7 PRO CD C 13 55.860 1.5 . 1 . . . . . . . . . 5817 1 64 . 1 1 7 7 PRO HD2 H 1 4.023 0.015 . 2 . . . . . . . . . 5817 1 65 . 1 1 8 8 GLU N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 66 . 1 1 8 8 GLU H H 1 10.090 0.015 . 1 . . . . . . . . . 5817 1 67 . 1 1 8 8 GLU CA C 13 58.100 1.5 . 1 . . . . . . . . . 5817 1 68 . 1 1 8 8 GLU HA H 1 4.313 0.015 . 1 . . . . . . . . . 5817 1 69 . 1 1 8 8 GLU CB C 13 28.700 1.5 . 1 . . . . . . . . . 5817 1 70 . 1 1 8 8 GLU HB2 H 1 2.082 0.015 . 2 . . . . . . . . . 5817 1 71 . 1 1 8 8 GLU HG2 H 1 2.140 0.015 . 2 . . . . . . . . . 5817 1 72 . 1 1 9 9 CYS N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 73 . 1 1 9 9 CYS H H 1 7.821 0.015 . 1 . . . . . . . . . 5817 1 74 . 1 1 9 9 CYS CA C 13 56.600 1.5 . 1 . . . . . . . . . 5817 1 75 . 1 1 9 9 CYS HA H 1 4.512 0.015 . 1 . . . . . . . . . 5817 1 76 . 1 1 9 9 CYS CB C 13 36.700 1.5 . 1 . . . . . . . . . 5817 1 77 . 1 1 9 9 CYS HB3 H 1 3.410 0.015 . 2 . . . . . . . . . 5817 1 78 . 1 1 9 9 CYS HB2 H 1 3.085 0.015 . 2 . . . . . . . . . 5817 1 79 . 1 1 10 10 GLN N N 15 123.362 0.015 . 1 . . . . . . . . . 5817 1 80 . 1 1 10 10 GLN H H 1 8.108 0.015 . 1 . . . . . . . . . 5817 1 81 . 1 1 10 10 GLN CA C 13 59.800 1.5 . 1 . . . . . . . . . 5817 1 82 . 1 1 10 10 GLN HA H 1 4.138 0.015 . 1 . . . . . . . . . 5817 1 83 . 1 1 10 10 GLN CB C 13 28.100 1.5 . 1 . . . . . . . . . 5817 1 84 . 1 1 10 10 GLN HB2 H 1 2.189 0.015 . 2 . . . . . . . . . 5817 1 85 . 1 1 10 10 GLN CG C 13 33.400 1.5 . 1 . . . . . . . . . 5817 1 86 . 1 1 10 10 GLN HG3 H 1 2.455 0.015 . 2 . . . . . . . . . 5817 1 87 . 1 1 10 10 GLN HG2 H 1 2.464 0.015 . 2 . . . . . . . . . 5817 1 88 . 1 1 10 10 GLN NE2 N 15 113.070 0.015 . 1 . . . . . . . . . 5817 1 89 . 1 1 10 10 GLN HE21 H 1 7.701 0.015 . 2 . . . . . . . . . 5817 1 90 . 1 1 10 10 GLN HE22 H 1 7.000 0.015 . 2 . . . . . . . . . 5817 1 91 . 1 1 11 11 GLU N N 15 117.263 0.015 . 1 . . . . . . . . . 5817 1 92 . 1 1 11 11 GLU H H 1 8.285 0.015 . 1 . . . . . . . . . 5817 1 93 . 1 1 11 11 GLU CA C 13 57.500 1.5 . 1 . . . . . . . . . 5817 1 94 . 1 1 11 11 GLU HA H 1 4.269 0.015 . 1 . . . . . . . . . 5817 1 95 . 1 1 11 11 GLU CB C 13 30.000 1.5 . 1 . . . . . . . . . 5817 1 96 . 1 1 11 11 GLU HB2 H 1 2.084 0.015 . 2 . . . . . . . . . 5817 1 97 . 1 1 11 11 GLU CG C 13 36.100 1.5 . 1 . . . . . . . . . 5817 1 98 . 1 1 11 11 GLU HG3 H 1 2.084 0.015 . 2 . . . . . . . . . 5817 1 99 . 1 1 11 11 GLU HG2 H 1 2.350 0.015 . 2 . . . . . . . . . 5817 1 100 . 1 1 12 12 ASP N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 101 . 1 1 12 12 ASP H H 1 7.517 0.015 . 1 . . . . . . . . . 5817 1 102 . 1 1 12 12 ASP CA C 13 53.600 1.5 . 1 . . . . . . . . . 5817 1 103 . 1 1 12 12 ASP HA H 1 4.452 0.015 . 1 . . . . . . . . . 5817 1 104 . 1 1 12 12 ASP CB C 13 43.400 1.5 . 1 . . . . . . . . . 5817 1 105 . 1 1 12 12 ASP HB3 H 1 2.672 0.015 . 2 . . . . . . . . . 5817 1 106 . 1 1 12 12 ASP HB2 H 1 2.743 0.015 . 2 . . . . . . . . . 5817 1 107 . 1 1 13 13 ALA N N 15 125.649 0.015 . 1 . . . . . . . . . 5817 1 108 . 1 1 13 13 ALA H H 1 7.332 0.015 . 1 . . . . . . . . . 5817 1 109 . 1 1 13 13 ALA CA C 13 53.600 1.5 . 1 . . . . . . . . . 5817 1 110 . 1 1 13 13 ALA HA H 1 4.135 0.015 . 1 . . . . . . . . . 5817 1 111 . 1 1 13 13 ALA CB C 13 18.500 1.5 . 1 . . . . . . . . . 5817 1 112 . 1 1 13 13 ALA HB1 H 1 1.456 0.015 . 1 . . . . . . . . . 5817 1 113 . 1 1 13 13 ALA HB2 H 1 1.456 0.015 . 1 . . . . . . . . . 5817 1 114 . 1 1 13 13 ALA HB3 H 1 1.456 0.015 . 1 . . . . . . . . . 5817 1 115 . 1 1 14 14 GLY N N 15 114.595 0.015 . 1 . . . . . . . . . 5817 1 116 . 1 1 14 14 GLY H H 1 7.651 0.015 . 1 . . . . . . . . . 5817 1 117 . 1 1 14 14 GLY CA C 13 47.500 1.5 . 1 . . . . . . . . . 5817 1 118 . 1 1 14 14 GLY HA3 H 1 4.065 0.015 . 2 . . . . . . . . . 5817 1 119 . 1 1 14 14 GLY HA2 H 1 4.151 0.015 . 2 . . . . . . . . . 5817 1 120 . 1 1 15 15 ASN N N 15 121.456 0.015 . 1 . . . . . . . . . 5817 1 121 . 1 1 15 15 ASN H H 1 9.038 0.015 . 1 . . . . . . . . . 5817 1 122 . 1 1 15 15 ASN CA C 13 51.400 1.5 . 1 . . . . . . . . . 5817 1 123 . 1 1 15 15 ASN HA H 1 4.752 0.015 . 1 . . . . . . . . . 5817 1 124 . 1 1 15 15 ASN CB C 13 38.000 1.5 . 1 . . . . . . . . . 5817 1 125 . 1 1 15 15 ASN HB3 H 1 2.682 0.015 . 2 . . . . . . . . . 5817 1 126 . 1 1 15 15 ASN HB2 H 1 3.337 0.015 . 2 . . . . . . . . . 5817 1 127 . 1 1 15 15 ASN ND2 N 15 113.833 0.015 . 1 . . . . . . . . . 5817 1 128 . 1 1 15 15 ASN HD21 H 1 8.230 0.015 . 2 . . . . . . . . . 5817 1 129 . 1 1 15 15 ASN HD22 H 1 6.673 0.015 . 2 . . . . . . . . . 5817 1 130 . 1 1 16 16 LYS N N 15 112.308 0.015 . 1 . . . . . . . . . 5817 1 131 . 1 1 16 16 LYS H H 1 8.746 0.015 . 1 . . . . . . . . . 5817 1 132 . 1 1 16 16 LYS CA C 13 57.700 1.5 . 1 . . . . . . . . . 5817 1 133 . 1 1 16 16 LYS HA H 1 3.743 0.015 . 1 . . . . . . . . . 5817 1 134 . 1 1 16 16 LYS CB C 13 28.800 1.5 . 1 . . . . . . . . . 5817 1 135 . 1 1 16 16 LYS HB3 H 1 2.210 0.015 . 2 . . . . . . . . . 5817 1 136 . 1 1 16 16 LYS HB2 H 1 2.010 0.015 . 2 . . . . . . . . . 5817 1 137 . 1 1 16 16 LYS CG C 13 24.500 1.5 . 1 . . . . . . . . . 5817 1 138 . 1 1 16 16 LYS HG3 H 1 1.303 0.015 . 2 . . . . . . . . . 5817 1 139 . 1 1 16 16 LYS HG2 H 1 1.422 0.015 . 2 . . . . . . . . . 5817 1 140 . 1 1 16 16 LYS HD2 H 1 1.630 0.015 . 2 . . . . . . . . . 5817 1 141 . 1 1 16 16 LYS CE C 13 41.740 1.5 . 1 . . . . . . . . . 5817 1 142 . 1 1 16 16 LYS HE2 H 1 2.989 0.015 . 2 . . . . . . . . . 5817 1 143 . 1 1 17 17 VAL N N 15 119.169 0.015 . 1 . . . . . . . . . 5817 1 144 . 1 1 17 17 VAL H H 1 7.585 0.015 . 1 . . . . . . . . . 5817 1 145 . 1 1 17 17 VAL CA C 13 61.500 1.5 . 1 . . . . . . . . . 5817 1 146 . 1 1 17 17 VAL HA H 1 4.154 0.015 . 1 . . . . . . . . . 5817 1 147 . 1 1 17 17 VAL CB C 13 33.700 1.5 . 1 . . . . . . . . . 5817 1 148 . 1 1 17 17 VAL HB H 1 1.970 0.015 . 1 . . . . . . . . . 5817 1 149 . 1 1 17 17 VAL CG2 C 13 20.400 1.5 . 1 . . . . . . . . . 5817 1 150 . 1 1 17 17 VAL CG1 C 13 21.000 1.5 . 1 . . . . . . . . . 5817 1 151 . 1 1 17 17 VAL HG11 H 1 0.824 0.015 . 2 . . . . . . . . . 5817 1 152 . 1 1 17 17 VAL HG12 H 1 0.824 0.015 . 2 . . . . . . . . . 5817 1 153 . 1 1 17 17 VAL HG13 H 1 0.824 0.015 . 2 . . . . . . . . . 5817 1 154 . 1 1 18 18 CYS N N 15 130.604 0.015 . 1 . . . . . . . . . 5817 1 155 . 1 1 18 18 CYS H H 1 9.615 0.015 . 1 . . . . . . . . . 5817 1 156 . 1 1 18 18 CYS CA C 13 56.500 1.5 . 1 . . . . . . . . . 5817 1 157 . 1 1 18 18 CYS HA H 1 4.654 0.015 . 1 . . . . . . . . . 5817 1 158 . 1 1 18 18 CYS CB C 13 39.500 1.5 . 1 . . . . . . . . . 5817 1 159 . 1 1 18 18 CYS HB3 H 1 3.200 0.015 . 2 . . . . . . . . . 5817 1 160 . 1 1 18 18 CYS HB2 H 1 2.832 0.015 . 2 . . . . . . . . . 5817 1 161 . 1 1 19 19 SER N N 15 132.128 0.015 . 1 . . . . . . . . . 5817 1 162 . 1 1 19 19 SER H H 1 9.259 0.015 . 1 . . . . . . . . . 5817 1 163 . 1 1 19 19 SER CA C 13 56.300 1.5 . 1 . . . . . . . . . 5817 1 164 . 1 1 19 19 SER HA H 1 4.668 0.015 . 1 . . . . . . . . . 5817 1 165 . 1 1 19 19 SER CB C 13 62.430 1.5 . 1 . . . . . . . . . 5817 1 166 . 1 1 19 19 SER HB2 H 1 3.517 0.015 . 2 . . . . . . . . . 5817 1 167 . 1 1 20 20 LEU N N 15 127.935 0.015 . 1 . . . . . . . . . 5817 1 168 . 1 1 20 20 LEU H H 1 8.973 0.015 . 1 . . . . . . . . . 5817 1 169 . 1 1 20 20 LEU CA C 13 58.400 1.5 . 1 . . . . . . . . . 5817 1 170 . 1 1 20 20 LEU HA H 1 3.966 0.015 . 1 . . . . . . . . . 5817 1 171 . 1 1 20 20 LEU CB C 13 41.800 1.5 . 1 . . . . . . . . . 5817 1 172 . 1 1 20 20 LEU HB3 H 1 1.800 0.015 . 2 . . . . . . . . . 5817 1 173 . 1 1 20 20 LEU HB2 H 1 1.834 0.015 . 2 . . . . . . . . . 5817 1 174 . 1 1 20 20 LEU CG C 13 27.000 1.5 . 1 . . . . . . . . . 5817 1 175 . 1 1 20 20 LEU HG H 1 1.614 0.015 . 1 . . . . . . . . . 5817 1 176 . 1 1 20 20 LEU CD1 C 13 25.050 1.5 . 1 . . . . . . . . . 5817 1 177 . 1 1 20 20 LEU HD11 H 1 1.029 0.015 . 2 . . . . . . . . . 5817 1 178 . 1 1 20 20 LEU HD12 H 1 1.029 0.015 . 2 . . . . . . . . . 5817 1 179 . 1 1 20 20 LEU HD13 H 1 1.029 0.015 . 2 . . . . . . . . . 5817 1 180 . 1 1 20 20 LEU CD2 C 13 23.500 1.5 . 1 . . . . . . . . . 5817 1 181 . 1 1 21 21 GLN N N 15 120.693 0.015 . 1 . . . . . . . . . 5817 1 182 . 1 1 21 21 GLN H H 1 9.912 0.015 . 1 . . . . . . . . . 5817 1 183 . 1 1 21 21 GLN CA C 13 58.000 1.5 . 1 . . . . . . . . . 5817 1 184 . 1 1 21 21 GLN HA H 1 4.209 0.015 . 1 . . . . . . . . . 5817 1 185 . 1 1 21 21 GLN CB C 13 26.500 1.5 . 1 . . . . . . . . . 5817 1 186 . 1 1 21 21 GLN HB2 H 1 2.000 0.015 . 2 . . . . . . . . . 5817 1 187 . 1 1 21 21 GLN CG C 13 33.200 1.5 . 1 . . . . . . . . . 5817 1 188 . 1 1 21 21 GLN HG3 H 1 2.382 0.015 . 2 . . . . . . . . . 5817 1 189 . 1 1 21 21 GLN HG2 H 1 2.526 0.015 . 2 . . . . . . . . . 5817 1 190 . 1 1 21 21 GLN NE2 N 15 112.308 0.015 . 1 . . . . . . . . . 5817 1 191 . 1 1 21 21 GLN HE21 H 1 8.069 0.015 . 2 . . . . . . . . . 5817 1 192 . 1 1 21 21 GLN HE22 H 1 7.064 0.015 . 2 . . . . . . . . . 5817 1 193 . 1 1 22 22 CYS N N 15 115.738 0.015 . 1 . . . . . . . . . 5817 1 194 . 1 1 22 22 CYS H H 1 7.614 0.015 . 1 . . . . . . . . . 5817 1 195 . 1 1 22 22 CYS CA C 13 53.800 1.5 . 1 . . . . . . . . . 5817 1 196 . 1 1 22 22 CYS HA H 1 4.752 0.015 . 1 . . . . . . . . . 5817 1 197 . 1 1 22 22 CYS CB C 13 40.400 1.5 . 1 . . . . . . . . . 5817 1 198 . 1 1 22 22 CYS HB3 H 1 3.717 0.015 . 2 . . . . . . . . . 5817 1 199 . 1 1 22 22 CYS HB2 H 1 2.490 0.015 . 2 . . . . . . . . . 5817 1 200 . 1 1 23 23 ASN N N 15 122.599 0.015 . 1 . . . . . . . . . 5817 1 201 . 1 1 23 23 ASN H H 1 7.793 0.015 . 1 . . . . . . . . . 5817 1 202 . 1 1 23 23 ASN CA C 13 52.000 1.5 . 1 . . . . . . . . . 5817 1 203 . 1 1 23 23 ASN HA H 1 4.729 0.015 . 1 . . . . . . . . . 5817 1 204 . 1 1 23 23 ASN CB C 13 40.500 1.5 . 1 . . . . . . . . . 5817 1 205 . 1 1 23 23 ASN HB3 H 1 2.667 0.015 . 2 . . . . . . . . . 5817 1 206 . 1 1 23 23 ASN HB2 H 1 3.303 0.015 . 2 . . . . . . . . . 5817 1 207 . 1 1 23 23 ASN ND2 N 15 109.259 0.015 . 1 . . . . . . . . . 5817 1 208 . 1 1 23 23 ASN HD21 H 1 7.212 0.015 . 2 . . . . . . . . . 5817 1 209 . 1 1 23 23 ASN HD22 H 1 6.877 0.015 . 2 . . . . . . . . . 5817 1 210 . 1 1 24 24 ASN N N 15 114.595 0.015 . 1 . . . . . . . . . 5817 1 211 . 1 1 24 24 ASN H H 1 7.551 0.015 . 1 . . . . . . . . . 5817 1 212 . 1 1 24 24 ASN CA C 13 51.300 1.5 . 1 . . . . . . . . . 5817 1 213 . 1 1 24 24 ASN HA H 1 4.001 0.015 . 1 . . . . . . . . . 5817 1 214 . 1 1 24 24 ASN CB C 13 40.300 1.5 . 1 . . . . . . . . . 5817 1 215 . 1 1 24 24 ASN HB3 H 1 2.741 0.015 . 2 . . . . . . . . . 5817 1 216 . 1 1 24 24 ASN HB2 H 1 2.482 0.015 . 2 . . . . . . . . . 5817 1 217 . 1 1 24 24 ASN ND2 N 15 115.357 0.015 . 1 . . . . . . . . . 5817 1 218 . 1 1 24 24 ASN HD21 H 1 7.691 0.015 . 2 . . . . . . . . . 5817 1 219 . 1 1 24 24 ASN HD22 H 1 5.696 0.015 . 2 . . . . . . . . . 5817 1 220 . 1 1 25 25 HIS N N 15 121.456 0.015 . 1 . . . . . . . . . 5817 1 221 . 1 1 25 25 HIS H H 1 8.370 0.015 . 1 . . . . . . . . . 5817 1 222 . 1 1 25 25 HIS CA C 13 59.850 1.5 . 1 . . . . . . . . . 5817 1 223 . 1 1 25 25 HIS HA H 1 2.840 0.015 . 1 . . . . . . . . . 5817 1 224 . 1 1 25 25 HIS CB C 13 30.100 1.5 . 1 . . . . . . . . . 5817 1 225 . 1 1 25 25 HIS HB3 H 1 3.181 0.015 . 2 . . . . . . . . . 5817 1 226 . 1 1 25 25 HIS HB2 H 1 2.908 0.015 . 2 . . . . . . . . . 5817 1 227 . 1 1 25 25 HIS HD2 H 1 7.258 0.015 . 3 . . . . . . . . . 5817 1 228 . 1 1 25 25 HIS HE2 H 1 8.440 0.015 . 3 . . . . . . . . . 5817 1 229 . 1 1 25 25 HIS HE1 H 1 8.030 0.015 . 3 . . . . . . . . . 5817 1 230 . 1 1 26 26 ALA N N 15 122.599 0.015 . 1 . . . . . . . . . 5817 1 231 . 1 1 26 26 ALA H H 1 8.656 0.015 . 1 . . . . . . . . . 5817 1 232 . 1 1 26 26 ALA CA C 13 55.000 1.5 . 1 . . . . . . . . . 5817 1 233 . 1 1 26 26 ALA HA H 1 3.849 0.015 . 1 . . . . . . . . . 5817 1 234 . 1 1 26 26 ALA CB C 13 18.000 1.5 . 1 . . . . . . . . . 5817 1 235 . 1 1 26 26 ALA HB1 H 1 1.293 0.015 . 1 . . . . . . . . . 5817 1 236 . 1 1 26 26 ALA HB2 H 1 1.293 0.015 . 1 . . . . . . . . . 5817 1 237 . 1 1 26 26 ALA HB3 H 1 1.293 0.015 . 1 . . . . . . . . . 5817 1 238 . 1 1 27 27 CYS N N 15 110.783 0.015 . 1 . . . . . . . . . 5817 1 239 . 1 1 27 27 CYS H H 1 7.549 0.015 . 1 . . . . . . . . . 5817 1 240 . 1 1 27 27 CYS CA C 13 54.100 1.5 . 1 . . . . . . . . . 5817 1 241 . 1 1 27 27 CYS HA H 1 4.723 0.015 . 1 . . . . . . . . . 5817 1 242 . 1 1 27 27 CYS CB C 13 45.000 1.5 . 1 . . . . . . . . . 5817 1 243 . 1 1 27 27 CYS HB3 H 1 3.484 0.015 . 2 . . . . . . . . . 5817 1 244 . 1 1 27 27 CYS HB2 H 1 3.079 0.015 . 2 . . . . . . . . . 5817 1 245 . 1 1 28 28 GLY N N 15 109.259 0.015 . 1 . . . . . . . . . 5817 1 246 . 1 1 28 28 GLY H H 1 7.710 0.015 . 1 . . . . . . . . . 5817 1 247 . 1 1 28 28 GLY CA C 13 47.200 1.5 . 1 . . . . . . . . . 5817 1 248 . 1 1 28 28 GLY HA3 H 1 3.908 0.015 . 2 . . . . . . . . . 5817 1 249 . 1 1 28 28 GLY HA2 H 1 3.850 0.015 . 2 . . . . . . . . . 5817 1 250 . 1 1 29 29 TRP N N 15 116.882 0.015 . 1 . . . . . . . . . 5817 1 251 . 1 1 29 29 TRP H H 1 8.681 0.015 . 1 . . . . . . . . . 5817 1 252 . 1 1 29 29 TRP CA C 13 57.300 1.5 . 1 . . . . . . . . . 5817 1 253 . 1 1 29 29 TRP HA H 1 4.374 0.015 . 1 . . . . . . . . . 5817 1 254 . 1 1 29 29 TRP CB C 13 26.400 1.5 . 1 . . . . . . . . . 5817 1 255 . 1 1 29 29 TRP HB2 H 1 3.382 0.015 . 2 . . . . . . . . . 5817 1 256 . 1 1 29 29 TRP HD1 H 1 7.078 0.015 . 1 . . . . . . . . . 5817 1 257 . 1 1 29 29 TRP NE1 N 15 129.079 0.015 . 1 . . . . . . . . . 5817 1 258 . 1 1 29 29 TRP HE1 H 1 10.409 0.015 . 3 . . . . . . . . . 5817 1 259 . 1 1 29 29 TRP HZ2 H 1 7.562 0.015 . 3 . . . . . . . . . 5817 1 260 . 1 1 29 29 TRP HH2 H 1 7.282 0.015 . 1 . . . . . . . . . 5817 1 261 . 1 1 29 29 TRP HZ3 H 1 7.027 0.015 . 3 . . . . . . . . . 5817 1 262 . 1 1 29 29 TRP HE3 H 1 7.343 0.015 . 3 . . . . . . . . . 5817 1 263 . 1 1 30 30 ASP N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 264 . 1 1 30 30 ASP H H 1 7.700 0.015 . 1 . . . . . . . . . 5817 1 265 . 1 1 30 30 ASP CA C 13 54.200 1.5 . 1 . . . . . . . . . 5817 1 266 . 1 1 30 30 ASP HA H 1 4.789 0.015 . 1 . . . . . . . . . 5817 1 267 . 1 1 30 30 ASP CB C 13 40.400 1.5 . 1 . . . . . . . . . 5817 1 268 . 1 1 30 30 ASP HB3 H 1 1.917 0.015 . 2 . . . . . . . . . 5817 1 269 . 1 1 30 30 ASP HB2 H 1 3.198 0.015 . 2 . . . . . . . . . 5817 1 270 . 1 1 31 31 GLY N N 15 105.447 0.015 . 1 . . . . . . . . . 5817 1 271 . 1 1 31 31 GLY H H 1 8.164 0.015 . 1 . . . . . . . . . 5817 1 272 . 1 1 31 31 GLY CA C 13 47.300 1.5 . 1 . . . . . . . . . 5817 1 273 . 1 1 31 31 GLY HA3 H 1 4.141 0.015 . 2 . . . . . . . . . 5817 1 274 . 1 1 31 31 GLY HA2 H 1 3.836 0.015 . 2 . . . . . . . . . 5817 1 275 . 1 1 32 32 GLY N N 15 105.828 0.015 . 1 . . . . . . . . . 5817 1 276 . 1 1 32 32 GLY H H 1 7.981 0.015 . 1 . . . . . . . . . 5817 1 277 . 1 1 32 32 GLY CA C 13 45.500 1.5 . 1 . . . . . . . . . 5817 1 278 . 1 1 32 32 GLY HA3 H 1 4.010 0.015 . 2 . . . . . . . . . 5817 1 279 . 1 1 32 32 GLY HA2 H 1 4.418 0.015 . 2 . . . . . . . . . 5817 1 280 . 1 1 33 33 ASP N N 15 118.788 0.015 . 1 . . . . . . . . . 5817 1 281 . 1 1 33 33 ASP H H 1 7.697 0.015 . 1 . . . . . . . . . 5817 1 282 . 1 1 33 33 ASP CA C 13 56.800 1.5 . 1 . . . . . . . . . 5817 1 283 . 1 1 33 33 ASP HA H 1 4.391 0.015 . 1 . . . . . . . . . 5817 1 284 . 1 1 33 33 ASP CB C 13 41.700 1.5 . 1 . . . . . . . . . 5817 1 285 . 1 1 33 33 ASP HB3 H 1 3.401 0.015 . 2 . . . . . . . . . 5817 1 286 . 1 1 33 33 ASP HB2 H 1 2.231 0.015 . 2 . . . . . . . . . 5817 1 287 . 1 1 34 34 CYS N N 15 116.882 0.015 . 1 . . . . . . . . . 5817 1 288 . 1 1 34 34 CYS H H 1 8.942 0.015 . 1 . . . . . . . . . 5817 1 289 . 1 1 34 34 CYS CA C 13 54.600 1.5 . 1 . . . . . . . . . 5817 1 290 . 1 1 34 34 CYS HA H 1 4.825 0.015 . 1 . . . . . . . . . 5817 1 291 . 1 1 34 34 CYS CB C 13 44.200 1.5 . 1 . . . . . . . . . 5817 1 292 . 1 1 34 34 CYS HB3 H 1 3.396 0.015 . 2 . . . . . . . . . 5817 1 293 . 1 1 34 34 CYS HB2 H 1 2.964 0.015 . 2 . . . . . . . . . 5817 1 294 . 1 1 35 35 SER N N 15 122.980 0.015 . 1 . . . . . . . . . 5817 1 295 . 1 1 35 35 SER H H 1 7.523 0.015 . 1 . . . . . . . . . 5817 1 296 . 1 1 35 35 SER CA C 13 60.200 1.5 . 1 . . . . . . . . . 5817 1 297 . 1 1 35 35 SER HA H 1 4.203 0.015 . 1 . . . . . . . . . 5817 1 298 . 1 1 35 35 SER CB C 13 64.300 1.5 . 1 . . . . . . . . . 5817 1 299 . 1 1 35 35 SER HB2 H 1 3.837 0.015 . 2 . . . . . . . . . 5817 1 stop_ save_