data_4261 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4261 _Entry.Title ; Effects of Glycosylation on the Structure and Dynamics of Eel Calcitonin in Micelles and Lipid Bilayers Determined by NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-10-29 _Entry.Accession_date 1998-10-29 _Entry.Last_release_date 1999-12-03 _Entry.Original_release_date 1999-12-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yasuhiro Hashimoto . . . 4261 2 Kazunori Toma . . . 4261 3 Joji Nishikido . . . 4261 4 Keizo Yamamoto . . . 4261 5 Katuji Haneda . . . 4261 6 Toshiyuki Inazu . . . 4261 7 Kathleen Valentine . . . 4261 8 Stanley Opella . J. . 4261 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4261 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 211 4261 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 . . 1999-12-03 1998-10-29 original author . 4261 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4219 . 4261 BMRB 4260 . 4261 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4261 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99315214 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Effects of Glycosylation on the Structure and Dynamics of Eel Calcitonin in Micelles and Lipid Bilayers Determined by NMR Spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 38 _Citation.Journal_issue 26 _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 8377 _Citation.Page_last 8384 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yasuhiro Hashimoto . . . 4261 1 2 Kazunori Toma . . . 4261 1 3 Joji Nishikido . . . 4261 1 4 Keizo Yamamoto . . . 4261 1 5 Katuji Haneda . . . 4261 1 6 Toshiyuki Inazu . . . 4261 1 7 Kathleen Valentine . G. . 4261 1 8 Stanley Opella . J. . 4261 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Calcium-regulator 4261 1 Hormone 4261 1 osteoporosis 4261 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CT _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CT _Assembly.Entry_ID 4261 _Assembly.ID 1 _Assembly.Name 'M6 eel calcitonin' _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 'fully oxidized' _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 4261 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 'M6 eel calcitonin' 1 $CT . . . native . . . . . 4261 1 2 N-acetyl-D-glucosamine 2 $entity_NAG . . . native . . . . . 4261 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . 4261 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CT abbreviation 4261 1 'M6 eel calcitonin' system 4261 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'calcium-regulating hormone' 4261 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CT _Entity.Sf_category entity _Entity.Sf_framecode CT _Entity.Entry_ID 4261 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'M6 eel calcitonin' _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 ; CSNLSTCVLGKLSQELHKLQ TYPRTDVGAGTP ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 'Asn3 is glycosylated' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4219 . "eel calcitonin" . . . . . 100.00 32 100.00 100.00 1.51e-13 . . . . 4261 1 2 no BMRB 4260 . "GlcNAc eel calcitonin" . . . . . 96.88 32 100.00 100.00 1.46e-12 . . . . 4261 1 3 no PDB 1BKU . "Effects Of Glycosylation On The Structure And Dynamics Of Eel Calcitonin, Nmr, 10 Structures" . . . . . 100.00 33 100.00 100.00 1.53e-13 . . . . 4261 1 4 no PDB 1BYV . "Glycosylated Eel Calcitonin" . . . . . 100.00 33 100.00 100.00 1.53e-13 . . . . 4261 1 5 no PDB 1BZB . "Glycosylated Eel Calcitonin" . . . . . 100.00 33 100.00 100.00 1.53e-13 . . . . 4261 1 6 no PRF 760596A . calcitonin . . . . . 100.00 32 100.00 100.00 1.51e-13 . . . . 4261 1 7 no SP P01262 . "RecName: Full=Calcitonin" . . . . . 100.00 32 100.00 100.00 1.51e-13 . . . . 4261 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CT abbreviation 4261 1 'M6 eel calcitonin' common 4261 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 1 CYS . 4261 1 2 2 SER . 4261 1 3 3 ASN . 4261 1 4 4 LEU . 4261 1 5 5 SER . 4261 1 6 6 THR . 4261 1 7 7 CYS . 4261 1 8 8 VAL . 4261 1 9 9 LEU . 4261 1 10 10 GLY . 4261 1 11 11 LYS . 4261 1 12 12 LEU . 4261 1 13 13 SER . 4261 1 14 14 GLN . 4261 1 15 15 GLU . 4261 1 16 16 LEU . 4261 1 17 17 HIS . 4261 1 18 18 LYS . 4261 1 19 19 LEU . 4261 1 20 20 GLN . 4261 1 21 21 THR . 4261 1 22 22 TYR . 4261 1 23 23 PRO . 4261 1 24 24 ARG . 4261 1 25 25 THR . 4261 1 26 26 ASP . 4261 1 27 27 VAL . 4261 1 28 28 GLY . 4261 1 29 29 ALA . 4261 1 30 30 GLY . 4261 1 31 31 THR . 4261 1 32 32 PRO . 4261 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 . CYS 1 1 4261 1 . SER 2 2 4261 1 . ASN 3 3 4261 1 . LEU 4 4 4261 1 . SER 5 5 4261 1 . THR 6 6 4261 1 . CYS 7 7 4261 1 . VAL 8 8 4261 1 . LEU 9 9 4261 1 . GLY 10 10 4261 1 . LYS 11 11 4261 1 . LEU 12 12 4261 1 . SER 13 13 4261 1 . GLN 14 14 4261 1 . GLU 15 15 4261 1 . LEU 16 16 4261 1 . HIS 17 17 4261 1 . LYS 18 18 4261 1 . LEU 19 19 4261 1 . GLN 20 20 4261 1 . THR 21 21 4261 1 . TYR 22 22 4261 1 . PRO 23 23 4261 1 . ARG 24 24 4261 1 . THR 25 25 4261 1 . ASP 26 26 4261 1 . VAL 27 27 4261 1 . GLY 28 28 4261 1 . ALA 29 29 4261 1 . GLY 30 30 4261 1 . THR 31 31 4261 1 . PRO 32 32 4261 1 stop_ save_ save_entity_NAG _Entity.Sf_category entity _Entity.Sf_framecode entity_NAG _Entity.Entry_ID 4261 _Entity.ID 2 _Entity.BMRB_code NAG _Entity.Name N-ACETYL-D-GLUCOSAMINE _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NAG _Entity.Nonpolymer_comp_label $chem_comp_NAG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 221.208 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID N-ACETYL-D-GLUCOSAMINE BMRB 4261 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-ACETYL-D-GLUCOSAMINE BMRB 4261 2 NAG 'Three letter code' 4261 2 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 1 NAG $chem_comp_NAG 4261 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NAG C1 4261 2 2 1 NAG C2 4261 2 3 1 NAG C3 4261 2 4 1 NAG C4 4261 2 5 1 NAG C5 4261 2 6 1 NAG C6 4261 2 7 1 NAG C7 4261 2 8 1 NAG C8 4261 2 9 1 NAG H1 4261 2 10 1 NAG H2 4261 2 11 1 NAG H3 4261 2 12 1 NAG H4 4261 2 13 1 NAG H5 4261 2 14 1 NAG H61 4261 2 15 1 NAG H62 4261 2 16 1 NAG H81 4261 2 17 1 NAG H82 4261 2 18 1 NAG H83 4261 2 19 1 NAG HN2 4261 2 20 1 NAG HO1 4261 2 21 1 NAG HO3 4261 2 22 1 NAG HO4 4261 2 23 1 NAG HO6 4261 2 24 1 NAG N2 4261 2 25 1 NAG O1 4261 2 26 1 NAG O3 4261 2 27 1 NAG O4 4261 2 28 1 NAG O5 4261 2 29 1 NAG O6 4261 2 30 1 NAG O7 4261 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 4261 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CT . 7935 . . Anguilla eel . . Eukaryota Metazoa Anguilla . . . . . . . . . . . . . . . . . . . . . . 4261 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 4261 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CT . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4261 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 4261 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _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 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.2 4261 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 4261 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 4261 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 4261 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 4261 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 4261 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 4261 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 4261 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 4261 NAG 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 4261 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 4261 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 4261 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 4261 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 4261 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 4261 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 4261 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 4261 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 4261 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 4261 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 4261 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 4261 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 4261 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 4261 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 4261 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.478 . 28.225 . 26.471 . 0.133 1.040 -1.509 16 . 4261 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.890 . 29.142 . 27.814 . 0.879 -0.163 1.197 17 . 4261 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.731 . 29.311 . 28.891 . -0.174 -1.478 -1.350 18 . 4261 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.536 . 27.433 . 29.822 . -1.483 -1.091 1.382 19 . 4261 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.975 . 26.694 . 28.151 . -2.123 0.154 -1.332 20 . 4261 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.813 . 24.494 . 27.959 . -4.088 -0.333 0.157 21 . 4261 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.230 . 24.913 . 29.659 . -3.320 0.645 1.431 22 . 4261 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 4261 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 4261 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 4261 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 4261 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 4261 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 4261 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 4261 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 4261 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 4261 NAG 2 . SING C1 O1 no N 2 . 4261 NAG 3 . SING C1 O5 no N 3 . 4261 NAG 4 . SING C1 H1 no N 4 . 4261 NAG 5 . SING C2 C3 no N 5 . 4261 NAG 6 . SING C2 N2 no N 6 . 4261 NAG 7 . SING C2 H2 no N 7 . 4261 NAG 8 . SING C3 C4 no N 8 . 4261 NAG 9 . SING C3 O3 no N 9 . 4261 NAG 10 . SING C3 H3 no N 10 . 4261 NAG 11 . SING C4 C5 no N 11 . 4261 NAG 12 . SING C4 O4 no N 12 . 4261 NAG 13 . SING C4 H4 no N 13 . 4261 NAG 14 . SING C5 C6 no N 14 . 4261 NAG 15 . SING C5 O5 no N 15 . 4261 NAG 16 . SING C5 H5 no N 16 . 4261 NAG 17 . SING C6 O6 no N 17 . 4261 NAG 18 . SING C6 H61 no N 18 . 4261 NAG 19 . SING C6 H62 no N 19 . 4261 NAG 20 . SING C7 C8 no N 20 . 4261 NAG 21 . SING C7 N2 no N 21 . 4261 NAG 22 . DOUB C7 O7 no N 22 . 4261 NAG 23 . SING C8 H81 no N 23 . 4261 NAG 24 . SING C8 H82 no N 24 . 4261 NAG 25 . SING C8 H83 no N 25 . 4261 NAG 26 . SING N2 HN2 no N 26 . 4261 NAG 27 . SING O1 HO1 no N 27 . 4261 NAG 28 . SING O3 HO3 no N 28 . 4261 NAG 29 . SING O4 HO4 no N 29 . 4261 NAG 30 . SING O6 HO6 no N 30 . 4261 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 4261 _Sample.ID 1 _Sample.Type micelles _Sample.Sub_type . _Sample.Details ; Sodium dodecyl sulfate-d25 was used as micelles ; _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 'M6 eel calcitonin' . . . 1 $CT . . 1 . . mM . . . . 4261 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4261 _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* 4.5 0.2 n/a 4261 1 temperature 308 0.1 K 4261 1 stop_ save_ ############################ # Computer software used # ############################ save_felix _Software.Sf_category software _Software.Sf_framecode felix _Software.Entry_ID 4261 _Software.ID 1 _Software.Name felix _Software.Version 94 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 4261 1 'peak integration' 4261 1 'peak picking' 4261 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 4261 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4261 _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 Bruker DMX . 750 . . . 4261 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 4261 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . 1 $sample . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4261 1 2 '2D DQF-COSY' . . . . . . . . . . . 1 $sample . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4261 1 3 '2D TOCSY' . . . . . . . . . . . 1 $sample . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4261 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 4261 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4261 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4261 _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 $sample . 4261 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS HA H 1 4.41 . . 1 . . . . . . . . 4261 1 2 . 1 1 1 1 CYS HB2 H 1 3.65 . . 1 . . . . . . . . 4261 1 3 . 1 1 1 1 CYS HB3 H 1 3.65 . . 1 . . . . . . . . 4261 1 4 . 1 1 2 2 SER H H 1 8.52 . . 1 . . . . . . . . 4261 1 5 . 1 1 2 2 SER HA H 1 4.56 . . 1 . . . . . . . . 4261 1 6 . 1 1 2 2 SER HB2 H 1 3.94 . . 2 . . . . . . . . 4261 1 7 . 1 1 2 2 SER HB3 H 1 3.82 . . 2 . . . . . . . . 4261 1 8 . 1 1 3 3 ASN H H 1 7.77 . . 1 . . . . . . . . 4261 1 9 . 1 1 3 3 ASN HA H 1 4.56 . . 1 . . . . . . . . 4261 1 10 . 1 1 3 3 ASN HB2 H 1 3.19 . . 1 . . . . . . . . 4261 1 11 . 1 1 3 3 ASN HB3 H 1 3.19 . . 1 . . . . . . . . 4261 1 12 . 1 1 4 4 LEU H H 1 8.61 . . 1 . . . . . . . . 4261 1 13 . 1 1 4 4 LEU HA H 1 4.04 . . 1 . . . . . . . . 4261 1 14 . 1 1 4 4 LEU HB2 H 1 1.77 . . 2 . . . . . . . . 4261 1 15 . 1 1 4 4 LEU HB3 H 1 1.73 . . 2 . . . . . . . . 4261 1 16 . 1 1 4 4 LEU HG H 1 1.66 . . 1 . . . . . . . . 4261 1 17 . 1 1 4 4 LEU HD11 H 1 0.93 . . 1 . . . . . . . . 4261 1 18 . 1 1 4 4 LEU HD12 H 1 0.93 . . 1 . . . . . . . . 4261 1 19 . 1 1 4 4 LEU HD13 H 1 0.93 . . 1 . . . . . . . . 4261 1 20 . 1 1 4 4 LEU HD21 H 1 0.93 . . 1 . . . . . . . . 4261 1 21 . 1 1 4 4 LEU HD22 H 1 0.93 . . 1 . . . . . . . . 4261 1 22 . 1 1 4 4 LEU HD23 H 1 0.93 . . 1 . . . . . . . . 4261 1 23 . 1 1 5 5 SER H H 1 8.46 . . 1 . . . . . . . . 4261 1 24 . 1 1 5 5 SER HA H 1 3.94 . . 1 . . . . . . . . 4261 1 25 . 1 1 5 5 SER HB2 H 1 4.08 . . 1 . . . . . . . . 4261 1 26 . 1 1 5 5 SER HB3 H 1 4.08 . . 1 . . . . . . . . 4261 1 27 . 1 1 6 6 THR H H 1 7.89 . . 1 . . . . . . . . 4261 1 28 . 1 1 6 6 THR HA H 1 4.24 . . 1 . . . . . . . . 4261 1 29 . 1 1 6 6 THR HB H 1 4.27 . . 1 . . . . . . . . 4261 1 30 . 1 1 6 6 THR HG21 H 1 1.35 . . 1 . . . . . . . . 4261 1 31 . 1 1 6 6 THR HG22 H 1 1.35 . . 1 . . . . . . . . 4261 1 32 . 1 1 6 6 THR HG23 H 1 1.35 . . 1 . . . . . . . . 4261 1 33 . 1 1 7 7 CYS H H 1 8.61 . . 1 . . . . . . . . 4261 1 34 . 1 1 7 7 CYS HA H 1 4.70 . . 1 . . . . . . . . 4261 1 35 . 1 1 7 7 CYS HB2 H 1 3.21 . . 1 . . . . . . . . 4261 1 36 . 1 1 7 7 CYS HB3 H 1 3.21 . . 1 . . . . . . . . 4261 1 37 . 1 1 8 8 VAL H H 1 8.55 . . 1 . . . . . . . . 4261 1 38 . 1 1 8 8 VAL HA H 1 3.77 . . 1 . . . . . . . . 4261 1 39 . 1 1 8 8 VAL HB H 1 2.21 . . 1 . . . . . . . . 4261 1 40 . 1 1 8 8 VAL HG11 H 1 1.06 . . 2 . . . . . . . . 4261 1 41 . 1 1 8 8 VAL HG12 H 1 1.06 . . 2 . . . . . . . . 4261 1 42 . 1 1 8 8 VAL HG13 H 1 1.06 . . 2 . . . . . . . . 4261 1 43 . 1 1 8 8 VAL HG21 H 1 0.93 . . 2 . . . . . . . . 4261 1 44 . 1 1 8 8 VAL HG22 H 1 0.93 . . 2 . . . . . . . . 4261 1 45 . 1 1 8 8 VAL HG23 H 1 0.93 . . 2 . . . . . . . . 4261 1 46 . 1 1 9 9 LEU H H 1 8.27 . . 1 . . . . . . . . 4261 1 47 . 1 1 9 9 LEU HA H 1 4.05 . . 1 . . . . . . . . 4261 1 48 . 1 1 9 9 LEU HB2 H 1 1.92 . . 2 . . . . . . . . 4261 1 49 . 1 1 9 9 LEU HB3 H 1 1.85 . . 2 . . . . . . . . 4261 1 50 . 1 1 9 9 LEU HG H 1 1.63 . . 1 . . . . . . . . 4261 1 51 . 1 1 9 9 LEU HD11 H 1 0.93 . . 1 . . . . . . . . 4261 1 52 . 1 1 9 9 LEU HD12 H 1 0.93 . . 1 . . . . . . . . 4261 1 53 . 1 1 9 9 LEU HD13 H 1 0.93 . . 1 . . . . . . . . 4261 1 54 . 1 1 9 9 LEU HD21 H 1 0.93 . . 1 . . . . . . . . 4261 1 55 . 1 1 9 9 LEU HD22 H 1 0.93 . . 1 . . . . . . . . 4261 1 56 . 1 1 9 9 LEU HD23 H 1 0.93 . . 1 . . . . . . . . 4261 1 57 . 1 1 10 10 GLY H H 1 8.14 . . 1 . . . . . . . . 4261 1 58 . 1 1 10 10 GLY HA2 H 1 4.04 . . 2 . . . . . . . . 4261 1 59 . 1 1 10 10 GLY HA3 H 1 3.91 . . 2 . . . . . . . . 4261 1 60 . 1 1 11 11 LYS H H 1 7.65 . . 1 . . . . . . . . 4261 1 61 . 1 1 11 11 LYS HA H 1 4.26 . . 1 . . . . . . . . 4261 1 62 . 1 1 11 11 LYS HB2 H 1 2.03 . . 2 . . . . . . . . 4261 1 63 . 1 1 11 11 LYS HB3 H 1 1.92 . . 2 . . . . . . . . 4261 1 64 . 1 1 11 11 LYS HG2 H 1 1.57 . . 2 . . . . . . . . 4261 1 65 . 1 1 11 11 LYS HG3 H 1 1.52 . . 2 . . . . . . . . 4261 1 66 . 1 1 11 11 LYS HD2 H 1 1.77 . . 1 . . . . . . . . 4261 1 67 . 1 1 11 11 LYS HD3 H 1 1.77 . . 1 . . . . . . . . 4261 1 68 . 1 1 11 11 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4261 1 69 . 1 1 11 11 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4261 1 70 . 1 1 11 11 LYS HZ1 H 1 7.45 . . 1 . . . . . . . . 4261 1 71 . 1 1 11 11 LYS HZ2 H 1 7.45 . . 1 . . . . . . . . 4261 1 72 . 1 1 11 11 LYS HZ3 H 1 7.45 . . 1 . . . . . . . . 4261 1 73 . 1 1 12 12 LEU H H 1 8.33 . . 1 . . . . . . . . 4261 1 74 . 1 1 12 12 LEU HA H 1 4.03 . . 1 . . . . . . . . 4261 1 75 . 1 1 12 12 LEU HB2 H 1 1.89 . . 2 . . . . . . . . 4261 1 76 . 1 1 12 12 LEU HB3 H 1 1.85 . . 2 . . . . . . . . 4261 1 77 . 1 1 12 12 LEU HG H 1 1.62 . . 1 . . . . . . . . 4261 1 78 . 1 1 12 12 LEU HD11 H 1 0.88 . . 1 . . . . . . . . 4261 1 79 . 1 1 12 12 LEU HD12 H 1 0.88 . . 1 . . . . . . . . 4261 1 80 . 1 1 12 12 LEU HD13 H 1 0.88 . . 1 . . . . . . . . 4261 1 81 . 1 1 12 12 LEU HD21 H 1 0.88 . . 1 . . . . . . . . 4261 1 82 . 1 1 12 12 LEU HD22 H 1 0.88 . . 1 . . . . . . . . 4261 1 83 . 1 1 12 12 LEU HD23 H 1 0.88 . . 1 . . . . . . . . 4261 1 84 . 1 1 13 13 SER H H 1 8.49 . . 1 . . . . . . . . 4261 1 85 . 1 1 13 13 SER HA H 1 4.03 . . 1 . . . . . . . . 4261 1 86 . 1 1 13 13 SER HB2 H 1 4.03 . . 1 . . . . . . . . 4261 1 87 . 1 1 13 13 SER HB3 H 1 4.03 . . 1 . . . . . . . . 4261 1 88 . 1 1 14 14 GLN H H 1 7.85 . . 1 . . . . . . . . 4261 1 89 . 1 1 14 14 GLN HA H 1 4.13 . . 1 . . . . . . . . 4261 1 90 . 1 1 14 14 GLN HB2 H 1 2.33 . . 2 . . . . . . . . 4261 1 91 . 1 1 14 14 GLN HB3 H 1 2.26 . . 2 . . . . . . . . 4261 1 92 . 1 1 14 14 GLN HG2 H 1 2.58 . . 2 . . . . . . . . 4261 1 93 . 1 1 14 14 GLN HG3 H 1 2.43 . . 2 . . . . . . . . 4261 1 94 . 1 1 15 15 GLU H H 1 8.07 . . 1 . . . . . . . . 4261 1 95 . 1 1 15 15 GLU HA H 1 4.33 . . 1 . . . . . . . . 4261 1 96 . 1 1 15 15 GLU HB2 H 1 2.20 . . 2 . . . . . . . . 4261 1 97 . 1 1 15 15 GLU HB3 H 1 2.13 . . 2 . . . . . . . . 4261 1 98 . 1 1 15 15 GLU HG2 H 1 2.65 . . 2 . . . . . . . . 4261 1 99 . 1 1 15 15 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 4261 1 100 . 1 1 16 16 LEU H H 1 8.46 . . 1 . . . . . . . . 4261 1 101 . 1 1 16 16 LEU HA H 1 4.03 . . 1 . . . . . . . . 4261 1 102 . 1 1 16 16 LEU HB2 H 1 1.71 . . 1 . . . . . . . . 4261 1 103 . 1 1 16 16 LEU HB3 H 1 1.71 . . 1 . . . . . . . . 4261 1 104 . 1 1 16 16 LEU HG H 1 1.67 . . 1 . . . . . . . . 4261 1 105 . 1 1 16 16 LEU HD11 H 1 0.88 . . 1 . . . . . . . . 4261 1 106 . 1 1 16 16 LEU HD12 H 1 0.88 . . 1 . . . . . . . . 4261 1 107 . 1 1 16 16 LEU HD13 H 1 0.88 . . 1 . . . . . . . . 4261 1 108 . 1 1 16 16 LEU HD21 H 1 0.88 . . 1 . . . . . . . . 4261 1 109 . 1 1 16 16 LEU HD22 H 1 0.88 . . 1 . . . . . . . . 4261 1 110 . 1 1 16 16 LEU HD23 H 1 0.88 . . 1 . . . . . . . . 4261 1 111 . 1 1 17 17 HIS H H 1 8.01 . . 1 . . . . . . . . 4261 1 112 . 1 1 17 17 HIS HA H 1 4.55 . . 1 . . . . . . . . 4261 1 113 . 1 1 17 17 HIS HB2 H 1 3.37 . . 2 . . . . . . . . 4261 1 114 . 1 1 17 17 HIS HB3 H 1 3.30 . . 2 . . . . . . . . 4261 1 115 . 1 1 17 17 HIS HD1 H 1 8.56 . . 2 . . . . . . . . 4261 1 116 . 1 1 17 17 HIS HE1 H 1 7.33 . . 2 . . . . . . . . 4261 1 117 . 1 1 18 18 LYS H H 1 7.85 . . 1 . . . . . . . . 4261 1 118 . 1 1 18 18 LYS HA H 1 4.12 . . 1 . . . . . . . . 4261 1 119 . 1 1 18 18 LYS HB2 H 1 2.02 . . 1 . . . . . . . . 4261 1 120 . 1 1 18 18 LYS HB3 H 1 2.02 . . 1 . . . . . . . . 4261 1 121 . 1 1 18 18 LYS HG2 H 1 1.43 . . 1 . . . . . . . . 4261 1 122 . 1 1 18 18 LYS HG3 H 1 1.43 . . 1 . . . . . . . . 4261 1 123 . 1 1 18 18 LYS HD2 H 1 1.76 . . 2 . . . . . . . . 4261 1 124 . 1 1 18 18 LYS HD3 H 1 1.67 . . 2 . . . . . . . . 4261 1 125 . 1 1 18 18 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4261 1 126 . 1 1 18 18 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4261 1 127 . 1 1 18 18 LYS HZ1 H 1 7.36 . . 1 . . . . . . . . 4261 1 128 . 1 1 18 18 LYS HZ2 H 1 7.36 . . 1 . . . . . . . . 4261 1 129 . 1 1 18 18 LYS HZ3 H 1 7.36 . . 1 . . . . . . . . 4261 1 130 . 1 1 19 19 LEU H H 1 7.91 . . 1 . . . . . . . . 4261 1 131 . 1 1 19 19 LEU HA H 1 4.16 . . 1 . . . . . . . . 4261 1 132 . 1 1 19 19 LEU HB2 H 1 1.91 . . 1 . . . . . . . . 4261 1 133 . 1 1 19 19 LEU HB3 H 1 1.91 . . 1 . . . . . . . . 4261 1 134 . 1 1 19 19 LEU HG H 1 1.67 . . 1 . . . . . . . . 4261 1 135 . 1 1 19 19 LEU HD11 H 1 0.94 . . 2 . . . . . . . . 4261 1 136 . 1 1 19 19 LEU HD12 H 1 0.94 . . 2 . . . . . . . . 4261 1 137 . 1 1 19 19 LEU HD13 H 1 0.94 . . 2 . . . . . . . . 4261 1 138 . 1 1 19 19 LEU HD21 H 1 0.88 . . 2 . . . . . . . . 4261 1 139 . 1 1 19 19 LEU HD22 H 1 0.88 . . 2 . . . . . . . . 4261 1 140 . 1 1 19 19 LEU HD23 H 1 0.88 . . 2 . . . . . . . . 4261 1 141 . 1 1 20 20 GLN H H 1 8.94 . . 1 . . . . . . . . 4261 1 142 . 1 1 20 20 GLN HA H 1 4.17 . . 1 . . . . . . . . 4261 1 143 . 1 1 20 20 GLN HB2 H 1 2.17 . . 1 . . . . . . . . 4261 1 144 . 1 1 20 20 GLN HB3 H 1 2.17 . . 1 . . . . . . . . 4261 1 145 . 1 1 20 20 GLN HG2 H 1 2.53 . . 2 . . . . . . . . 4261 1 146 . 1 1 20 20 GLN HG3 H 1 2.42 . . 2 . . . . . . . . 4261 1 147 . 1 1 21 21 THR H H 1 7.55 . . 1 . . . . . . . . 4261 1 148 . 1 1 21 21 THR HA H 1 4.25 . . 1 . . . . . . . . 4261 1 149 . 1 1 21 21 THR HB H 1 4.18 . . 1 . . . . . . . . 4261 1 150 . 1 1 21 21 THR HG21 H 1 1.11 . . 1 . . . . . . . . 4261 1 151 . 1 1 21 21 THR HG22 H 1 1.11 . . 1 . . . . . . . . 4261 1 152 . 1 1 21 21 THR HG23 H 1 1.11 . . 1 . . . . . . . . 4261 1 153 . 1 1 22 22 TYR H H 1 7.65 . . 1 . . . . . . . . 4261 1 154 . 1 1 22 22 TYR HA H 1 4.76 . . 1 . . . . . . . . 4261 1 155 . 1 1 22 22 TYR HB2 H 1 3.09 . . 2 . . . . . . . . 4261 1 156 . 1 1 22 22 TYR HB3 H 1 3.05 . . 2 . . . . . . . . 4261 1 157 . 1 1 22 22 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 4261 1 158 . 1 1 22 22 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 4261 1 159 . 1 1 22 22 TYR HE1 H 1 6.77 . . 1 . . . . . . . . 4261 1 160 . 1 1 22 22 TYR HE2 H 1 6.77 . . 1 . . . . . . . . 4261 1 161 . 1 1 23 23 PRO HA H 1 4.43 . . 1 . . . . . . . . 4261 1 162 . 1 1 23 23 PRO HB2 H 1 2.20 . . 1 . . . . . . . . 4261 1 163 . 1 1 23 23 PRO HB3 H 1 2.20 . . 1 . . . . . . . . 4261 1 164 . 1 1 23 23 PRO HG2 H 1 1.98 . . 2 . . . . . . . . 4261 1 165 . 1 1 23 23 PRO HG3 H 1 1.94 . . 2 . . . . . . . . 4261 1 166 . 1 1 23 23 PRO HD2 H 1 3.78 . . 2 . . . . . . . . 4261 1 167 . 1 1 23 23 PRO HD3 H 1 3.40 . . 2 . . . . . . . . 4261 1 168 . 1 1 24 24 ARG H H 1 8.10 . . 1 . . . . . . . . 4261 1 169 . 1 1 24 24 ARG HA H 1 4.35 . . 1 . . . . . . . . 4261 1 170 . 1 1 24 24 ARG HB2 H 1 1.95 . . 2 . . . . . . . . 4261 1 171 . 1 1 24 24 ARG HB3 H 1 1.85 . . 2 . . . . . . . . 4261 1 172 . 1 1 24 24 ARG HG2 H 1 1.74 . . 2 . . . . . . . . 4261 1 173 . 1 1 24 24 ARG HG3 H 1 1.70 . . 2 . . . . . . . . 4261 1 174 . 1 1 24 24 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4261 1 175 . 1 1 24 24 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 4261 1 176 . 1 1 24 24 ARG HE H 1 7.20 . . 2 . . . . . . . . 4261 1 177 . 1 1 25 25 THR H H 1 7.88 . . 1 . . . . . . . . 4261 1 178 . 1 1 25 25 THR HA H 1 4.31 . . 1 . . . . . . . . 4261 1 179 . 1 1 25 25 THR HB H 1 4.27 . . 1 . . . . . . . . 4261 1 180 . 1 1 25 25 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4261 1 181 . 1 1 25 25 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4261 1 182 . 1 1 25 25 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4261 1 183 . 1 1 26 26 ASP H H 1 8.23 . . 1 . . . . . . . . 4261 1 184 . 1 1 26 26 ASP HA H 1 4.78 . . 1 . . . . . . . . 4261 1 185 . 1 1 26 26 ASP HB2 H 1 2.99 . . 2 . . . . . . . . 4261 1 186 . 1 1 26 26 ASP HB3 H 1 2.86 . . 2 . . . . . . . . 4261 1 187 . 1 1 27 27 VAL H H 1 7.87 . . 1 . . . . . . . . 4261 1 188 . 1 1 27 27 VAL HA H 1 4.07 . . 1 . . . . . . . . 4261 1 189 . 1 1 27 27 VAL HB H 1 2.14 . . 1 . . . . . . . . 4261 1 190 . 1 1 27 27 VAL HG11 H 1 0.95 . . 1 . . . . . . . . 4261 1 191 . 1 1 27 27 VAL HG12 H 1 0.95 . . 1 . . . . . . . . 4261 1 192 . 1 1 27 27 VAL HG13 H 1 0.95 . . 1 . . . . . . . . 4261 1 193 . 1 1 27 27 VAL HG21 H 1 0.95 . . 1 . . . . . . . . 4261 1 194 . 1 1 27 27 VAL HG22 H 1 0.95 . . 1 . . . . . . . . 4261 1 195 . 1 1 27 27 VAL HG23 H 1 0.95 . . 1 . . . . . . . . 4261 1 196 . 1 1 28 28 GLY H H 1 8.30 . . 1 . . . . . . . . 4261 1 197 . 1 1 28 28 GLY HA2 H 1 3.99 . . 2 . . . . . . . . 4261 1 198 . 1 1 28 28 GLY HA3 H 1 3.92 . . 2 . . . . . . . . 4261 1 199 . 1 1 29 29 ALA H H 1 7.97 . . 1 . . . . . . . . 4261 1 200 . 1 1 29 29 ALA HA H 1 4.32 . . 1 . . . . . . . . 4261 1 201 . 1 1 29 29 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4261 1 202 . 1 1 29 29 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4261 1 203 . 1 1 29 29 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4261 1 204 . 1 1 30 30 GLY H H 1 8.23 . . 1 . . . . . . . . 4261 1 205 . 1 1 30 30 GLY HA2 H 1 3.97 . . 1 . . . . . . . . 4261 1 206 . 1 1 30 30 GLY HA3 H 1 3.97 . . 1 . . . . . . . . 4261 1 207 . 1 1 31 31 THR H H 1 7.92 . . 1 . . . . . . . . 4261 1 208 . 1 1 32 32 PRO HG2 H 1 1.97 . . 1 . . . . . . . . 4261 1 209 . 1 1 32 32 PRO HG3 H 1 1.97 . . 1 . . . . . . . . 4261 1 210 . 1 1 32 32 PRO HD2 H 1 3.81 . . 2 . . . . . . . . 4261 1 211 . 1 1 32 32 PRO HD3 H 1 3.75 . . 2 . . . . . . . . 4261 1 stop_ save_