data_3436 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3436 _Entry.Title ; Proton NMR Conformational Study of an Annexin I Fragment: Influence of a Phospholipidic Micellar Environment ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Francois Macquaire . . . 3436 2 Francoise Baleux . . . 3436 3 Tam Huynh-Dinh . . . 3436 4 Dominique Rouge . . . 3436 5 Jean-Michel Neumann . . . 3436 6 Alain Sanson . . . 3436 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3436 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 178 3436 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 5 . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 3436 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3436 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3436 2 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3436 1 . . 2008-03-24 . original author . 3436 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3436 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Macquaire, Francois, Baleux, Francoise, Huynh-Dinh, Tam, Rouge, Dominique, Neumann, Jean-Michel, Sanson, Alain, "Proton NMR Conformational Study of an Annexin I Fragment: Influence of a Phospholipidic Micellar Environment," Biochem. J. 32 (28), 7244-7254 (1993). ; _Citation.Title ; Proton NMR Conformational Study of an Annexin I Fragment: Influence of a Phospholipidic Micellar Environment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 28 _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 7244 _Citation.Page_last 7254 _Citation.Year 1993 _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 Francois Macquaire . . . 3436 1 2 Francoise Baleux . . . 3436 1 3 Tam Huynh-Dinh . . . 3436 1 4 Dominique Rouge . . . 3436 1 5 Jean-Michel Neumann . . . 3436 1 6 Alain Sanson . . . 3436 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_annexin_I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_annexin_I _Assembly.Entry_ID 3436 _Assembly.ID 1 _Assembly.Name 'annexin I' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'annexin I' 1 $annexin_I . . . . . . . . . 3436 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'annexin I' system 3436 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_annexin_I _Entity.Sf_category entity _Entity.Sf_framecode annexin_I _Entity.Entry_ID 3436 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'annexin I' _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 ; XQWDADELRAAMKGLGTDED TLIEILASRTNK ; _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 . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 3435 . "annexin I" . . . . . 96.88 32 100.00 100.00 9.45e-12 . . . . 3436 1 2 no BMRB 3437 . "annexin I" . . . . . 96.88 32 100.00 100.00 9.45e-12 . . . . 3436 1 3 no DBJ BAG59381 . "unnamed protein product [Homo sapiens]" . . . . . 59.38 172 100.00 100.00 2.07e-02 . . . . 3436 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'annexin I' common 3436 1 'residues 1-32' variant 3436 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 . AYA . 3436 1 2 . GLN . 3436 1 3 . TRP . 3436 1 4 . ASP . 3436 1 5 . ALA . 3436 1 6 . ASP . 3436 1 7 . GLU . 3436 1 8 . LEU . 3436 1 9 . ARG . 3436 1 10 . ALA . 3436 1 11 . ALA . 3436 1 12 . MET . 3436 1 13 . LYS . 3436 1 14 . GLY . 3436 1 15 . LEU . 3436 1 16 . GLY . 3436 1 17 . THR . 3436 1 18 . ASP . 3436 1 19 . GLU . 3436 1 20 . ASP . 3436 1 21 . THR . 3436 1 22 . LEU . 3436 1 23 . ILE . 3436 1 24 . GLU . 3436 1 25 . ILE . 3436 1 26 . LEU . 3436 1 27 . ALA . 3436 1 28 . SER . 3436 1 29 . ARG . 3436 1 30 . THR . 3436 1 31 . ASN . 3436 1 32 . LYS . 3436 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 . AYA 1 1 3436 1 . GLN 2 2 3436 1 . TRP 3 3 3436 1 . ASP 4 4 3436 1 . ALA 5 5 3436 1 . ASP 6 6 3436 1 . GLU 7 7 3436 1 . LEU 8 8 3436 1 . ARG 9 9 3436 1 . ALA 10 10 3436 1 . ALA 11 11 3436 1 . MET 12 12 3436 1 . LYS 13 13 3436 1 . GLY 14 14 3436 1 . LEU 15 15 3436 1 . GLY 16 16 3436 1 . THR 17 17 3436 1 . ASP 18 18 3436 1 . GLU 19 19 3436 1 . ASP 20 20 3436 1 . THR 21 21 3436 1 . LEU 22 22 3436 1 . ILE 23 23 3436 1 . GLU 24 24 3436 1 . ILE 25 25 3436 1 . LEU 26 26 3436 1 . ALA 27 27 3436 1 . SER 28 28 3436 1 . ARG 29 29 3436 1 . THR 30 30 3436 1 . ASN 31 31 3436 1 . LYS 32 32 3436 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 3436 _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 $annexin_I . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3436 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 3436 _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 $annexin_I . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3436 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AYA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AYA _Chem_comp.Entry_ID 3436 _Chem_comp.ID AYA _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYLALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AYA _Chem_comp.PDB_code AYA _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 A _Chem_comp.Three_letter_code AYA _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/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 ALA _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 . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 1AH4 _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(C(=O)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 3436 AYA C[C@@H](C(=O)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 3436 AYA C[C@H](NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 3436 AYA C[CH](NC(C)=O)C(O)=O SMILES CACTVS 3.341 3436 AYA InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 3436 AYA KTHDTJVBEPMMGL-VKHMYHEASA-N InChIKey InChI 1.03 3436 AYA O=C(NC(C(=O)O)C)C SMILES ACDLabs 10.04 3436 AYA 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 '(2S)-2-acetamidopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 3436 AYA N-acetyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 3436 AYA 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 N N N N . N . . N 0 . . . 1 no no . . . . 44.622 . 32.559 . 107.594 . -0.348 -0.312 0.665 1 . 3436 AYA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 43.401 . 33.356 . 107.549 . 0.492 0.079 -0.468 2 . 3436 AYA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 43.788 . 34.825 . 107.681 . 1.614 -0.945 -0.648 3 . 3436 AYA C C C C . C . . N 0 . . . 1 no no . . . . 42.519 . 33.186 . 106.308 . -0.344 0.133 -1.719 4 . 3436 AYA O O O O . O . . N 0 . . . 1 no no . . . . 41.309 . 33.373 . 106.377 . -1.523 -0.128 -1.669 5 . 3436 AYA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 43.167 . 32.860 . 105.184 . 0.218 0.471 -2.890 6 . 3436 AYA CT CT CT CT . C . . N 0 . . . 1 no no . . . . 44.582 . 31.225 . 107.628 . -0.054 0.126 1.905 7 . 3436 AYA OT OT OT OT . O . . N 0 . . . 1 no no . . . . 43.881 . 30.626 . 108.445 . 0.906 0.845 2.083 8 . 3436 AYA CM CM CM CM . C . . N 0 . . . 1 no no . . . . 45.343 . 30.495 . 106.529 . -0.919 -0.276 3.072 9 . 3436 AYA H H H HN . H . . N 0 . . . 1 no no . . . . 45.386 . 32.953 . 108.073 . -1.116 -0.887 0.524 10 . 3436 AYA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 42.773 . 32.983 . 108.392 . 0.925 1.061 -0.277 11 . 3436 AYA HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 42.854 . 35.434 . 107.646 . 1.182 -1.927 -0.839 12 . 3436 AYA HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 44.401 . 35.028 . 108.589 . 2.240 -0.653 -1.492 13 . 3436 AYA HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 44.537 . 35.142 . 106.919 . 2.220 -0.984 0.256 14 . 3436 AYA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 42.620 . 32.754 . 104.414 . -0.319 0.506 -3.693 15 . 3436 AYA HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 45.309 . 29.380 . 106.557 . -0.528 0.171 3.986 16 . 3436 AYA HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 44.999 . 30.855 . 105.531 . -1.938 0.070 2.905 17 . 3436 AYA HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 46.403 . 30.838 . 106.515 . -0.915 -1.362 3.169 18 . 3436 AYA 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 N CA no N 1 . 3436 AYA 2 . SING N CT no N 2 . 3436 AYA 3 . SING N H no N 3 . 3436 AYA 4 . SING CA CB no N 4 . 3436 AYA 5 . SING CA C no N 5 . 3436 AYA 6 . SING CA HA no N 6 . 3436 AYA 7 . SING CB HB1 no N 7 . 3436 AYA 8 . SING CB HB2 no N 8 . 3436 AYA 9 . SING CB HB3 no N 9 . 3436 AYA 10 . DOUB C O no N 10 . 3436 AYA 11 . SING C OXT no N 11 . 3436 AYA 12 . SING OXT HXT no N 12 . 3436 AYA 13 . DOUB CT OT no N 13 . 3436 AYA 14 . SING CT CM no N 14 . 3436 AYA 15 . SING CM HM1 no N 15 . 3436 AYA 16 . SING CM HM2 no N 16 . 3436 AYA 17 . SING CM HM3 no N 17 . 3436 AYA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 3436 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 3436 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . na 3436 1 temperature 293 . K 3436 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 3436 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 3436 _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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 3436 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 3436 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 3436 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The chemical shift reference is not available at this time.' 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 . . . . . . ppm . . . . . . . . . . . . . 3436 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 3436 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 3436 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 AYA H H 1 8.27 . . 1 . . . . . . . . 3436 1 2 . 1 1 1 1 AYA HA H 1 4.24 . . 1 . . . . . . . . 3436 1 3 . 1 1 1 1 AYA HB1 H 1 1.25 . . 1 . . . . . . . . 3436 1 4 . 1 1 1 1 AYA HB2 H 1 1.25 . . 1 . . . . . . . . 3436 1 5 . 1 1 1 1 AYA HB3 H 1 1.25 . . 1 . . . . . . . . 3436 1 6 . 1 1 2 2 GLN H H 1 8.36 . . 1 . . . . . . . . 3436 1 7 . 1 1 2 2 GLN HA H 1 4.32 . . 1 . . . . . . . . 3436 1 8 . 1 1 2 2 GLN HB2 H 1 1.99 . . 2 . . . . . . . . 3436 1 9 . 1 1 2 2 GLN HB3 H 1 1.88 . . 2 . . . . . . . . 3436 1 10 . 1 1 2 2 GLN HG2 H 1 2.27 . . 2 . . . . . . . . 3436 1 11 . 1 1 2 2 GLN HG3 H 1 2.21 . . 2 . . . . . . . . 3436 1 12 . 1 1 2 2 GLN HE21 H 1 7.75 . . 2 . . . . . . . . 3436 1 13 . 1 1 2 2 GLN HE22 H 1 6.8 . . 2 . . . . . . . . 3436 1 14 . 1 1 3 3 TRP H H 1 7.91 . . 1 . . . . . . . . 3436 1 15 . 1 1 3 3 TRP HA H 1 4.78 . . 1 . . . . . . . . 3436 1 16 . 1 1 3 3 TRP HB2 H 1 3.31 . . 2 . . . . . . . . 3436 1 17 . 1 1 3 3 TRP HB3 H 1 3.18 . . 2 . . . . . . . . 3436 1 18 . 1 1 3 3 TRP HD1 H 1 7.22 . . 1 . . . . . . . . 3436 1 19 . 1 1 3 3 TRP HE1 H 1 10.08 . . 1 . . . . . . . . 3436 1 20 . 1 1 3 3 TRP HE3 H 1 7.57 . . 1 . . . . . . . . 3436 1 21 . 1 1 3 3 TRP HZ2 H 1 7.44 . . 1 . . . . . . . . 3436 1 22 . 1 1 3 3 TRP HZ3 H 1 7.1 . . 1 . . . . . . . . 3436 1 23 . 1 1 3 3 TRP HH2 H 1 7.18 . . 1 . . . . . . . . 3436 1 24 . 1 1 4 4 ASP H H 1 8.43 . . 1 . . . . . . . . 3436 1 25 . 1 1 4 4 ASP HA H 1 4.7 . . 1 . . . . . . . . 3436 1 26 . 1 1 4 4 ASP HB2 H 1 2.74 . . 1 . . . . . . . . 3436 1 27 . 1 1 4 4 ASP HB3 H 1 2.74 . . 1 . . . . . . . . 3436 1 28 . 1 1 5 5 ALA H H 1 8.49 . . 1 . . . . . . . . 3436 1 29 . 1 1 5 5 ALA HA H 1 4.1 . . 1 . . . . . . . . 3436 1 30 . 1 1 5 5 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 3436 1 31 . 1 1 5 5 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 3436 1 32 . 1 1 5 5 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 3436 1 33 . 1 1 6 6 ASP H H 1 8.34 . . 1 . . . . . . . . 3436 1 34 . 1 1 6 6 ASP HA H 1 4.51 . . 1 . . . . . . . . 3436 1 35 . 1 1 6 6 ASP HB2 H 1 2.84 . . 2 . . . . . . . . 3436 1 36 . 1 1 6 6 ASP HB3 H 1 2.69 . . 2 . . . . . . . . 3436 1 37 . 1 1 7 7 GLU H H 1 8.44 . . 1 . . . . . . . . 3436 1 38 . 1 1 7 7 GLU HA H 1 4.1 . . 1 . . . . . . . . 3436 1 39 . 1 1 7 7 GLU HB2 H 1 2.2 . . 2 . . . . . . . . 3436 1 40 . 1 1 7 7 GLU HB3 H 1 2.1 . . 2 . . . . . . . . 3436 1 41 . 1 1 7 7 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 3436 1 42 . 1 1 7 7 GLU HG3 H 1 2.24 . . 2 . . . . . . . . 3436 1 43 . 1 1 8 8 LEU H H 1 8.11 . . 1 . . . . . . . . 3436 1 44 . 1 1 8 8 LEU HA H 1 4.11 . . 1 . . . . . . . . 3436 1 45 . 1 1 8 8 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 3436 1 46 . 1 1 8 8 LEU HB3 H 1 1.63 . . 2 . . . . . . . . 3436 1 47 . 1 1 8 8 LEU HG H 1 1.5 . . 1 . . . . . . . . 3436 1 48 . 1 1 8 8 LEU HD11 H 1 .81 . . 1 . . . . . . . . 3436 1 49 . 1 1 8 8 LEU HD12 H 1 .81 . . 1 . . . . . . . . 3436 1 50 . 1 1 8 8 LEU HD13 H 1 .81 . . 1 . . . . . . . . 3436 1 51 . 1 1 8 8 LEU HD21 H 1 .81 . . 1 . . . . . . . . 3436 1 52 . 1 1 8 8 LEU HD22 H 1 .81 . . 1 . . . . . . . . 3436 1 53 . 1 1 8 8 LEU HD23 H 1 .81 . . 1 . . . . . . . . 3436 1 54 . 1 1 9 9 ARG H H 1 8.22 . . 1 . . . . . . . . 3436 1 55 . 1 1 9 9 ARG HA H 1 3.98 . . 1 . . . . . . . . 3436 1 56 . 1 1 9 9 ARG HB2 H 1 2 . . 1 . . . . . . . . 3436 1 57 . 1 1 9 9 ARG HB3 H 1 2 . . 1 . . . . . . . . 3436 1 58 . 1 1 9 9 ARG HG2 H 1 1.88 . . 2 . . . . . . . . 3436 1 59 . 1 1 9 9 ARG HG3 H 1 1.63 . . 2 . . . . . . . . 3436 1 60 . 1 1 9 9 ARG HD2 H 1 3.3 . . 2 . . . . . . . . 3436 1 61 . 1 1 9 9 ARG HD3 H 1 3.25 . . 2 . . . . . . . . 3436 1 62 . 1 1 10 10 ALA H H 1 7.94 . . 1 . . . . . . . . 3436 1 63 . 1 1 10 10 ALA HA H 1 4.17 . . 1 . . . . . . . . 3436 1 64 . 1 1 10 10 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 3436 1 65 . 1 1 10 10 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 3436 1 66 . 1 1 10 10 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 3436 1 67 . 1 1 11 11 ALA H H 1 7.92 . . 1 . . . . . . . . 3436 1 68 . 1 1 11 11 ALA HA H 1 4.19 . . 1 . . . . . . . . 3436 1 69 . 1 1 11 11 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 3436 1 70 . 1 1 11 11 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 3436 1 71 . 1 1 11 11 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 3436 1 72 . 1 1 12 12 MET H H 1 8.26 . . 1 . . . . . . . . 3436 1 73 . 1 1 12 12 MET HA H 1 4.21 . . 1 . . . . . . . . 3436 1 74 . 1 1 12 12 MET HB2 H 1 2.17 . . 2 . . . . . . . . 3436 1 75 . 1 1 12 12 MET HB3 H 1 2.03 . . 2 . . . . . . . . 3436 1 76 . 1 1 12 12 MET HG2 H 1 2.71 . . 2 . . . . . . . . 3436 1 77 . 1 1 12 12 MET HG3 H 1 2.51 . . 2 . . . . . . . . 3436 1 78 . 1 1 13 13 LYS H H 1 7.98 . . 1 . . . . . . . . 3436 1 79 . 1 1 13 13 LYS HA H 1 4.23 . . 1 . . . . . . . . 3436 1 80 . 1 1 13 13 LYS HB2 H 1 1.97 . . 1 . . . . . . . . 3436 1 81 . 1 1 13 13 LYS HB3 H 1 1.97 . . 1 . . . . . . . . 3436 1 82 . 1 1 13 13 LYS HG2 H 1 1.61 . . 2 . . . . . . . . 3436 1 83 . 1 1 13 13 LYS HG3 H 1 1.52 . . 2 . . . . . . . . 3436 1 84 . 1 1 13 13 LYS HD2 H 1 1.76 . . 1 . . . . . . . . 3436 1 85 . 1 1 13 13 LYS HD3 H 1 1.76 . . 1 . . . . . . . . 3436 1 86 . 1 1 13 13 LYS HE2 H 1 3.03 . . 1 . . . . . . . . 3436 1 87 . 1 1 13 13 LYS HE3 H 1 3.03 . . 1 . . . . . . . . 3436 1 88 . 1 1 14 14 GLY H H 1 8.34 . . 1 . . . . . . . . 3436 1 89 . 1 1 14 14 GLY HA2 H 1 3.98 . . 1 . . . . . . . . 3436 1 90 . 1 1 14 14 GLY HA3 H 1 3.98 . . 1 . . . . . . . . 3436 1 91 . 1 1 15 15 LEU H H 1 7.96 . . 1 . . . . . . . . 3436 1 92 . 1 1 15 15 LEU HA H 1 4.42 . . 1 . . . . . . . . 3436 1 93 . 1 1 15 15 LEU HB2 H 1 1.85 . . 2 . . . . . . . . 3436 1 94 . 1 1 15 15 LEU HB3 H 1 1.78 . . 2 . . . . . . . . 3436 1 95 . 1 1 15 15 LEU HG H 1 1.63 . . 1 . . . . . . . . 3436 1 96 . 1 1 15 15 LEU HD11 H 1 .9 . . 1 . . . . . . . . 3436 1 97 . 1 1 15 15 LEU HD12 H 1 .9 . . 1 . . . . . . . . 3436 1 98 . 1 1 15 15 LEU HD13 H 1 .9 . . 1 . . . . . . . . 3436 1 99 . 1 1 15 15 LEU HD21 H 1 .9 . . 1 . . . . . . . . 3436 1 100 . 1 1 15 15 LEU HD22 H 1 .9 . . 1 . . . . . . . . 3436 1 101 . 1 1 15 15 LEU HD23 H 1 .9 . . 1 . . . . . . . . 3436 1 102 . 1 1 16 16 GLY H H 1 8.19 . . 1 . . . . . . . . 3436 1 103 . 1 1 16 16 GLY HA2 H 1 4 . . 2 . . . . . . . . 3436 1 104 . 1 1 16 16 GLY HA3 H 1 4.1 . . 2 . . . . . . . . 3436 1 105 . 1 1 17 17 THR H H 1 8.01 . . 1 . . . . . . . . 3436 1 106 . 1 1 17 17 THR HA H 1 4.54 . . 1 . . . . . . . . 3436 1 107 . 1 1 17 17 THR HB H 1 4.19 . . 1 . . . . . . . . 3436 1 108 . 1 1 17 17 THR HG21 H 1 1.24 . . 1 . . . . . . . . 3436 1 109 . 1 1 17 17 THR HG22 H 1 1.24 . . 1 . . . . . . . . 3436 1 110 . 1 1 17 17 THR HG23 H 1 1.24 . . 1 . . . . . . . . 3436 1 111 . 1 1 18 18 ASP H H 1 8.46 . . 1 . . . . . . . . 3436 1 112 . 1 1 18 18 ASP HA H 1 4.76 . . 1 . . . . . . . . 3436 1 113 . 1 1 18 18 ASP HB2 H 1 2.89 . . 2 . . . . . . . . 3436 1 114 . 1 1 18 18 ASP HB3 H 1 2.83 . . 2 . . . . . . . . 3436 1 115 . 1 1 19 19 GLU H H 1 8.84 . . 1 . . . . . . . . 3436 1 116 . 1 1 19 19 GLU HA H 1 4.02 . . 1 . . . . . . . . 3436 1 117 . 1 1 19 19 GLU HB2 H 1 2.07 . . 1 . . . . . . . . 3436 1 118 . 1 1 19 19 GLU HB3 H 1 2.07 . . 1 . . . . . . . . 3436 1 119 . 1 1 19 19 GLU HG2 H 1 2.35 . . 1 . . . . . . . . 3436 1 120 . 1 1 19 19 GLU HG3 H 1 2.35 . . 1 . . . . . . . . 3436 1 121 . 1 1 20 20 ASP H H 1 8.32 . . 1 . . . . . . . . 3436 1 122 . 1 1 20 20 ASP HA H 1 4.46 . . 1 . . . . . . . . 3436 1 123 . 1 1 20 20 ASP HB2 H 1 2.75 . . 1 . . . . . . . . 3436 1 124 . 1 1 20 20 ASP HB3 H 1 2.75 . . 1 . . . . . . . . 3436 1 125 . 1 1 21 21 THR H H 1 8.05 . . 1 . . . . . . . . 3436 1 126 . 1 1 21 21 THR HA H 1 4.04 . . 1 . . . . . . . . 3436 1 127 . 1 1 21 21 THR HB H 1 4.23 . . 1 . . . . . . . . 3436 1 128 . 1 1 21 21 THR HG21 H 1 1.26 . . 1 . . . . . . . . 3436 1 129 . 1 1 21 21 THR HG22 H 1 1.26 . . 1 . . . . . . . . 3436 1 130 . 1 1 21 21 THR HG23 H 1 1.26 . . 1 . . . . . . . . 3436 1 131 . 1 1 22 22 LEU H H 1 7.9 . . 1 . . . . . . . . 3436 1 132 . 1 1 22 22 LEU HA H 1 4.06 . . 1 . . . . . . . . 3436 1 133 . 1 1 22 22 LEU HB2 H 1 1.81 . . 2 . . . . . . . . 3436 1 134 . 1 1 22 22 LEU HB3 H 1 1.65 . . 2 . . . . . . . . 3436 1 135 . 1 1 22 22 LEU HD11 H 1 .9 . . 1 . . . . . . . . 3436 1 136 . 1 1 22 22 LEU HD12 H 1 .9 . . 1 . . . . . . . . 3436 1 137 . 1 1 22 22 LEU HD13 H 1 .9 . . 1 . . . . . . . . 3436 1 138 . 1 1 22 22 LEU HD21 H 1 .9 . . 1 . . . . . . . . 3436 1 139 . 1 1 22 22 LEU HD22 H 1 .9 . . 1 . . . . . . . . 3436 1 140 . 1 1 22 22 LEU HD23 H 1 .9 . . 1 . . . . . . . . 3436 1 141 . 1 1 23 23 ILE H H 1 8.21 . . 1 . . . . . . . . 3436 1 142 . 1 1 23 23 ILE HA H 1 3.68 . . 1 . . . . . . . . 3436 1 143 . 1 1 23 23 ILE HB H 1 2 . . 1 . . . . . . . . 3436 1 144 . 1 1 23 23 ILE HG12 H 1 1.74 . . 2 . . . . . . . . 3436 1 145 . 1 1 23 23 ILE HG13 H 1 1.26 . . 2 . . . . . . . . 3436 1 146 . 1 1 23 23 ILE HG21 H 1 .96 . . 1 . . . . . . . . 3436 1 147 . 1 1 23 23 ILE HG22 H 1 .96 . . 1 . . . . . . . . 3436 1 148 . 1 1 23 23 ILE HG23 H 1 .96 . . 1 . . . . . . . . 3436 1 149 . 1 1 23 23 ILE HD11 H 1 .91 . . 1 . . . . . . . . 3436 1 150 . 1 1 23 23 ILE HD12 H 1 .91 . . 1 . . . . . . . . 3436 1 151 . 1 1 23 23 ILE HD13 H 1 .91 . . 1 . . . . . . . . 3436 1 152 . 1 1 24 24 GLU H H 1 7.67 . . 1 . . . . . . . . 3436 1 153 . 1 1 24 24 GLU HA H 1 4.1 . . 1 . . . . . . . . 3436 1 154 . 1 1 24 24 GLU HB2 H 1 2.22 . . 1 . . . . . . . . 3436 1 155 . 1 1 24 24 GLU HB3 H 1 2.22 . . 1 . . . . . . . . 3436 1 156 . 1 1 24 24 GLU HG2 H 1 2.43 . . 2 . . . . . . . . 3436 1 157 . 1 1 24 24 GLU HG3 H 1 2.32 . . 2 . . . . . . . . 3436 1 158 . 1 1 25 25 ILE H H 1 8.21 . . 1 . . . . . . . . 3436 1 159 . 1 1 25 25 ILE HA H 1 3.76 . . 1 . . . . . . . . 3436 1 160 . 1 1 25 25 ILE HB H 1 2.06 . . 1 . . . . . . . . 3436 1 161 . 1 1 25 25 ILE HG12 H 1 1.86 . . 2 . . . . . . . . 3436 1 162 . 1 1 25 25 ILE HG13 H 1 1.1 . . 2 . . . . . . . . 3436 1 163 . 1 1 25 25 ILE HG21 H 1 .89 . . 1 . . . . . . . . 3436 1 164 . 1 1 25 25 ILE HG22 H 1 .89 . . 1 . . . . . . . . 3436 1 165 . 1 1 25 25 ILE HG23 H 1 .89 . . 1 . . . . . . . . 3436 1 166 . 1 1 25 25 ILE HD11 H 1 .91 . . 1 . . . . . . . . 3436 1 167 . 1 1 25 25 ILE HD12 H 1 .91 . . 1 . . . . . . . . 3436 1 168 . 1 1 25 25 ILE HD13 H 1 .91 . . 1 . . . . . . . . 3436 1 169 . 1 1 26 26 LEU H H 1 8.65 . . 1 . . . . . . . . 3436 1 170 . 1 1 26 26 LEU HA H 1 4.03 . . 1 . . . . . . . . 3436 1 171 . 1 1 26 26 LEU HB2 H 1 1.89 . . 2 . . . . . . . . 3436 1 172 . 1 1 26 26 LEU HB3 H 1 1.82 . . 2 . . . . . . . . 3436 1 173 . 1 1 26 26 LEU HG H 1 1.47 . . 1 . . . . . . . . 3436 1 174 . 1 1 26 26 LEU HD11 H 1 .78 . . 1 . . . . . . . . 3436 1 175 . 1 1 26 26 LEU HD12 H 1 .78 . . 1 . . . . . . . . 3436 1 176 . 1 1 26 26 LEU HD13 H 1 .78 . . 1 . . . . . . . . 3436 1 177 . 1 1 26 26 LEU HD21 H 1 .78 . . 1 . . . . . . . . 3436 1 178 . 1 1 26 26 LEU HD22 H 1 .78 . . 1 . . . . . . . . 3436 1 179 . 1 1 26 26 LEU HD23 H 1 .78 . . 1 . . . . . . . . 3436 1 180 . 1 1 27 27 ALA H H 1 8.68 . . 1 . . . . . . . . 3436 1 181 . 1 1 27 27 ALA HA H 1 4.22 . . 1 . . . . . . . . 3436 1 182 . 1 1 27 27 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 3436 1 183 . 1 1 27 27 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 3436 1 184 . 1 1 27 27 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 3436 1 185 . 1 1 28 28 SER H H 1 7.92 . . 1 . . . . . . . . 3436 1 186 . 1 1 28 28 SER HA H 1 4.44 . . 1 . . . . . . . . 3436 1 187 . 1 1 28 28 SER HB2 H 1 4.11 . . 1 . . . . . . . . 3436 1 188 . 1 1 28 28 SER HB3 H 1 4.11 . . 1 . . . . . . . . 3436 1 189 . 1 1 29 29 ARG H H 1 7.81 . . 1 . . . . . . . . 3436 1 190 . 1 1 29 29 ARG HA H 1 4.45 . . 1 . . . . . . . . 3436 1 191 . 1 1 29 29 ARG HB2 H 1 2.07 . . 2 . . . . . . . . 3436 1 192 . 1 1 29 29 ARG HB3 H 1 1.93 . . 2 . . . . . . . . 3436 1 193 . 1 1 29 29 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 3436 1 194 . 1 1 29 29 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 3436 1 195 . 1 1 29 29 ARG HD2 H 1 3.15 . . 1 . . . . . . . . 3436 1 196 . 1 1 29 29 ARG HD3 H 1 3.15 . . 1 . . . . . . . . 3436 1 197 . 1 1 30 30 THR H H 1 7.94 . . 1 . . . . . . . . 3436 1 198 . 1 1 30 30 THR HA H 1 4.34 . . 1 . . . . . . . . 3436 1 199 . 1 1 30 30 THR HB H 1 4.41 . . 1 . . . . . . . . 3436 1 200 . 1 1 30 30 THR HG21 H 1 1.29 . . 1 . . . . . . . . 3436 1 201 . 1 1 30 30 THR HG22 H 1 1.29 . . 1 . . . . . . . . 3436 1 202 . 1 1 30 30 THR HG23 H 1 1.29 . . 1 . . . . . . . . 3436 1 203 . 1 1 31 31 ASN H H 1 8.24 . . 1 . . . . . . . . 3436 1 204 . 1 1 31 31 ASN HA H 1 4.82 . . 1 . . . . . . . . 3436 1 205 . 1 1 31 31 ASN HB2 H 1 2.9 . . 2 . . . . . . . . 3436 1 206 . 1 1 31 31 ASN HB3 H 1 2.84 . . 2 . . . . . . . . 3436 1 207 . 1 1 31 31 ASN HD21 H 1 7.69 . . 2 . . . . . . . . 3436 1 208 . 1 1 31 31 ASN HD22 H 1 6.92 . . 2 . . . . . . . . 3436 1 209 . 1 1 32 32 LYS H H 1 7.91 . . 1 . . . . . . . . 3436 1 210 . 1 1 32 32 LYS HA H 1 4.23 . . 1 . . . . . . . . 3436 1 211 . 1 1 32 32 LYS HB2 H 1 1.88 . . 2 . . . . . . . . 3436 1 212 . 1 1 32 32 LYS HB3 H 1 1.79 . . 2 . . . . . . . . 3436 1 213 . 1 1 32 32 LYS HG2 H 1 1.44 . . 1 . . . . . . . . 3436 1 214 . 1 1 32 32 LYS HG3 H 1 1.44 . . 1 . . . . . . . . 3436 1 215 . 1 1 32 32 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 3436 1 216 . 1 1 32 32 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 3436 1 217 . 1 1 32 32 LYS HE2 H 1 3.05 . . 1 . . . . . . . . 3436 1 218 . 1 1 32 32 LYS HE3 H 1 3.05 . . 1 . . . . . . . . 3436 1 stop_ save_