data_4862 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4862 _Entry.Title ; [ALA31, AIB32]-NEUROPEPTIDE Y ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-10-17 _Entry.Accession_date 2000-10-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _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 Reto Bader . . . 4862 2 Oliver Zerbe . . . 4862 3 Annette Beck-Sickinger . G. . 4862 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4862 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 258 4862 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 4 . . 2008-08-11 2000-10-17 update BMRB 'Updating non-standard redidue.' 4862 3 . . 2008-07-17 2000-10-17 update BMRB 'Updating non-standard redidue.' 4862 2 . . 2002-07-12 2000-10-17 update BMRB 'Modify the saveframe name.' 4862 1 . . 2000-11-29 2000-10-17 original author 'Original release.' 4862 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1F8P 'BMRB Entry Tracking System' 4862 PDB 1FVN 'BMRB Entry Tracking System' 4862 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4862 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The First Selective Agonist at the Neuropeptide Y Y5-Receptor Increases Food Intake in Rats ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2000 _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 Chiara Cabrele . . . 4862 1 2 Michael Langer . . . 4862 1 3 Reto Bader . . . 4862 1 4 Heike Wieland . A. . 4862 1 5 Henri Doods . N. . 4862 1 6 Oliver Zerbe . . . 4862 1 7 Annette Beck-Sickinger . G. . 4862 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 310-helix 4862 1 alpha 4862 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Ala31_Aib32-NPY _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Ala31_Aib32-NPY _Assembly.Entry_ID 4862 _Assembly.ID 1 _Assembly.Name '[Ala31, Aib32]-NEUROPEPTIDE Y' _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 no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4862 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 '[Ala31, Aib32]-NPY' 1 $Ala31_Aib32-NPY . . . native . . . . . 4862 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 . PDB 1FVN . . . . . . 4862 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '[Ala31, Aib32]-NEUROPEPTIDE Y' system 4862 1 '[Ala31, Aib32]-NPY' abbreviation 4862 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID neurohormone 4862 1 neurotransmitter 4862 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ala31_Aib32-NPY _Entity.Sf_category entity _Entity.Sf_framecode Ala31_Aib32-NPY _Entity.Entry_ID 4862 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '[Ala31, Aib32]-NEUROPEPTIDE Y' _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 ; YPSKPDNPGEDAPAEDLARY YSALRHYINLAXRQRYX ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 . _Entity.DB_query_revised_last_date 2015-01-28 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 5549 . Ala31_Pro32-NPY . . . . . 97.22 36 97.14 97.14 3.01e-14 . . . . 4862 1 2 no PDB 1FVN . "[ala31, Aib32]-Neuropeptide Y" . . . . . 94.44 37 100.00 100.00 1.35e-13 . . . . 4862 1 3 no PDB 1ICY . "[ala31,Pro32]-Pnpy Bound To Dpc Micelles" . . . . . 94.44 37 97.06 97.06 2.09e-13 . . . . 4862 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '[Ala31, Aib32]-NEUROPEPTIDE Y' common 4862 1 '[Ala31, Aib32]-NPY' abbreviation 4862 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 . TYR . 4862 1 2 . PRO . 4862 1 3 . SER . 4862 1 4 . LYS . 4862 1 5 . PRO . 4862 1 6 . ASP . 4862 1 7 . ASN . 4862 1 8 . PRO . 4862 1 9 . GLY . 4862 1 10 . GLU . 4862 1 11 . ASP . 4862 1 12 . ALA . 4862 1 13 . PRO . 4862 1 14 . ALA . 4862 1 15 . GLU . 4862 1 16 . ASP . 4862 1 17 . LEU . 4862 1 18 . ALA . 4862 1 19 . ARG . 4862 1 20 . TYR . 4862 1 21 . TYR . 4862 1 22 . SER . 4862 1 23 . ALA . 4862 1 24 . LEU . 4862 1 25 . ARG . 4862 1 26 . HIS . 4862 1 27 . TYR . 4862 1 28 . ILE . 4862 1 29 . ASN . 4862 1 30 . LEU . 4862 1 31 . ALA . 4862 1 32 . AIB . 4862 1 33 . ARG . 4862 1 34 . GLN . 4862 1 35 . ARG . 4862 1 36 . TYR . 4862 1 37 . NH2 . 4862 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 . TYR 1 1 4862 1 . PRO 2 2 4862 1 . SER 3 3 4862 1 . LYS 4 4 4862 1 . PRO 5 5 4862 1 . ASP 6 6 4862 1 . ASN 7 7 4862 1 . PRO 8 8 4862 1 . GLY 9 9 4862 1 . GLU 10 10 4862 1 . ASP 11 11 4862 1 . ALA 12 12 4862 1 . PRO 13 13 4862 1 . ALA 14 14 4862 1 . GLU 15 15 4862 1 . ASP 16 16 4862 1 . LEU 17 17 4862 1 . ALA 18 18 4862 1 . ARG 19 19 4862 1 . TYR 20 20 4862 1 . TYR 21 21 4862 1 . SER 22 22 4862 1 . ALA 23 23 4862 1 . LEU 24 24 4862 1 . ARG 25 25 4862 1 . HIS 26 26 4862 1 . TYR 27 27 4862 1 . ILE 28 28 4862 1 . ASN 29 29 4862 1 . LEU 30 30 4862 1 . ALA 31 31 4862 1 . AIB 32 32 4862 1 . ARG 33 33 4862 1 . GLN 34 34 4862 1 . ARG 35 35 4862 1 . TYR 36 36 4862 1 . NH2 36 36 4862 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 4862 _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 $Ala31_Aib32-NPY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4862 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 4862 _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 $Ala31_Aib32-NPY . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4862 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 4862 _Chem_comp.ID AIB _Chem_comp.Provenance . _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code AIB _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 A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _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 Thu Jul 21 14:37:41 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 CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4862 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4862 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 4862 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4862 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 4862 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 4862 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 4862 AIB 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-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4862 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 4862 AIB 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 0 . . . . no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 4862 AIB CA . CA . . C . . N 0 . . . . no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 4862 AIB C . C . . C . . N 0 . . . . no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 4862 AIB O . O . . O . . N 0 . . . . no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 4862 AIB OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 4862 AIB CB1 . CB1 . . C . . N 0 . . . . no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 4862 AIB CB2 . CB2 . . C . . N 0 . . . . no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 4862 AIB H . H . . H . . N 0 . . . . no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 4862 AIB H2 . H2 . . H . . N 0 . . . . no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 4862 AIB HO2 . HO2 . . H . . N 0 . . . . no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 4862 AIB HB11 . HB11 . . H . . N 0 . . . . no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 4862 AIB HB12 . HB12 . . H . . N 0 . . . . no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 4862 AIB HB13 . HB13 . . H . . N 0 . . . . no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 4862 AIB HB21 . HB21 . . H . . N 0 . . . . no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 4862 AIB HB22 . HB22 . . H . . N 0 . . . . no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 4862 AIB HB23 . HB23 . . H . . N 0 . . . . no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 4862 AIB 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 . 4862 AIB 2 . SING N H no N 2 . 4862 AIB 3 . SING N H2 no N 3 . 4862 AIB 4 . SING CA C no N 4 . 4862 AIB 5 . SING CA CB1 no N 5 . 4862 AIB 6 . SING CA CB2 no N 6 . 4862 AIB 7 . DOUB C O no N 7 . 4862 AIB 8 . SING C OXT no N 8 . 4862 AIB 9 . SING OXT HO2 no N 9 . 4862 AIB 10 . SING CB1 HB11 no N 10 . 4862 AIB 11 . SING CB1 HB12 no N 11 . 4862 AIB 12 . SING CB1 HB13 no N 12 . 4862 AIB 13 . SING CB2 HB21 no N 13 . 4862 AIB 14 . SING CB2 HB22 no N 14 . 4862 AIB 15 . SING CB2 HB23 no N 15 . 4862 AIB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4862 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _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 Thu Jul 14 16:09:34 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 4862 NH2 N SMILES ACDLabs 10.04 4862 NH2 [NH2] SMILES CACTVS 3.341 4862 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4862 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4862 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4862 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4862 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4862 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4862 NH2 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4862 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4862 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4862 NH2 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 HN1 no N 1 . 4862 NH2 2 . SING N HN2 no N 2 . 4862 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4862 _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 '[Ala31, Aib32]-NEUROPEPTIDE Y' . . . 1 $Ala31_Aib32-NPY . . 2.0 . . mM . . . . 4862 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 4862 _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* 3.1 0.2 n/a 4862 1 pressure 1 . atm 4862 1 temperature 310 1 K 4862 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4862 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 4862 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4862 _Software.ID 2 _Software.Name XEASY _Software.Version 1.53 _Software.Details 'Bartels & Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4862 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4862 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guntert & Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4862 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4862 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4862 _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 Bruker Avance . 600 . . . 4862 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 4862 _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 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4862 1 2 E-COSY . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4862 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4862 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 4862 _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 H2O proton . . . . ppm 4.63 internal direct . internal cylindrical . . . temperature . . . 4862 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 4862 _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_1 . 4862 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 TYR HA H 1 4.01 0.01 . 1 . . . . . . . . 4862 1 2 . 1 1 1 1 TYR HB2 H 1 2.99 0.01 . 2 . . . . . . . . 4862 1 3 . 1 1 1 1 TYR HB3 H 1 3.15 0.01 . 2 . . . . . . . . 4862 1 4 . 1 1 1 1 TYR HD1 H 1 7.12 0.01 . 1 . . . . . . . . 4862 1 5 . 1 1 1 1 TYR HD2 H 1 7.12 0.01 . 1 . . . . . . . . 4862 1 6 . 1 1 1 1 TYR HE1 H 1 6.88 0.01 . 1 . . . . . . . . 4862 1 7 . 1 1 1 1 TYR HE2 H 1 6.88 0.01 . 1 . . . . . . . . 4862 1 8 . 1 1 2 2 PRO HA H 1 4.51 0.01 . 1 . . . . . . . . 4862 1 9 . 1 1 2 2 PRO HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4862 1 10 . 1 1 2 2 PRO HB3 H 1 2.29 0.01 . 2 . . . . . . . . 4862 1 11 . 1 1 2 2 PRO HG2 H 1 1.97 0.01 . 1 . . . . . . . . 4862 1 12 . 1 1 2 2 PRO HG3 H 1 1.97 0.01 . 1 . . . . . . . . 4862 1 13 . 1 1 2 2 PRO HD2 H 1 3.59 0.01 . 2 . . . . . . . . 4862 1 14 . 1 1 2 2 PRO HD3 H 1 3.75 0.01 . 2 . . . . . . . . 4862 1 15 . 1 1 3 3 SER H H 1 8.33 0.01 . 1 . . . . . . . . 4862 1 16 . 1 1 3 3 SER HA H 1 4.44 0.01 . 1 . . . . . . . . 4862 1 17 . 1 1 3 3 SER HB2 H 1 3.85 0.01 . 1 . . . . . . . . 4862 1 18 . 1 1 3 3 SER HB3 H 1 3.85 0.01 . 1 . . . . . . . . 4862 1 19 . 1 1 4 4 LYS H H 1 8.22 0.01 . 1 . . . . . . . . 4862 1 20 . 1 1 4 4 LYS HA H 1 4.56 0.01 . 1 . . . . . . . . 4862 1 21 . 1 1 4 4 LYS HB2 H 1 1.68 0.01 . 2 . . . . . . . . 4862 1 22 . 1 1 4 4 LYS HB3 H 1 1.79 0.01 . 2 . . . . . . . . 4862 1 23 . 1 1 4 4 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 24 . 1 1 4 4 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 25 . 1 1 4 4 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 4862 1 26 . 1 1 4 4 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 4862 1 27 . 1 1 4 4 LYS HE2 H 1 2.98 0.01 . 1 . . . . . . . . 4862 1 28 . 1 1 4 4 LYS HE3 H 1 2.98 0.01 . 1 . . . . . . . . 4862 1 29 . 1 1 5 5 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . 4862 1 30 . 1 1 5 5 PRO HB2 H 1 1.88 0.01 . 2 . . . . . . . . 4862 1 31 . 1 1 5 5 PRO HB3 H 1 2.25 0.01 . 2 . . . . . . . . 4862 1 32 . 1 1 5 5 PRO HG2 H 1 1.98 0.01 . 1 . . . . . . . . 4862 1 33 . 1 1 5 5 PRO HG3 H 1 1.98 0.01 . 1 . . . . . . . . 4862 1 34 . 1 1 5 5 PRO HD2 H 1 3.60 0.01 . 2 . . . . . . . . 4862 1 35 . 1 1 5 5 PRO HD3 H 1 3.77 0.01 . 2 . . . . . . . . 4862 1 36 . 1 1 6 6 ASP H H 1 8.40 0.01 . 1 . . . . . . . . 4862 1 37 . 1 1 6 6 ASP HA H 1 4.61 0.01 . 1 . . . . . . . . 4862 1 38 . 1 1 6 6 ASP HB2 H 1 2.72 0.01 . 2 . . . . . . . . 4862 1 39 . 1 1 6 6 ASP HB3 H 1 2.76 0.01 . 2 . . . . . . . . 4862 1 40 . 1 1 7 7 ASN H H 1 8.21 0.01 . 1 . . . . . . . . 4862 1 41 . 1 1 7 7 ASN HA H 1 4.87 0.01 . 1 . . . . . . . . 4862 1 42 . 1 1 7 7 ASN HB2 H 1 2.63 0.01 . 2 . . . . . . . . 4862 1 43 . 1 1 7 7 ASN HB3 H 1 2.79 0.01 . 2 . . . . . . . . 4862 1 44 . 1 1 7 7 ASN HD21 H 1 6.84 0.01 . 2 . . . . . . . . 4862 1 45 . 1 1 7 7 ASN HD22 H 1 7.50 0.01 . 2 . . . . . . . . 4862 1 46 . 1 1 8 8 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . 4862 1 47 . 1 1 8 8 PRO HB2 H 1 1.94 0.01 . 2 . . . . . . . . 4862 1 48 . 1 1 8 8 PRO HB3 H 1 2.24 0.01 . 2 . . . . . . . . 4862 1 49 . 1 1 8 8 PRO HG2 H 1 1.96 0.01 . 1 . . . . . . . . 4862 1 50 . 1 1 8 8 PRO HG3 H 1 1.96 0.01 . 1 . . . . . . . . 4862 1 51 . 1 1 8 8 PRO HD2 H 1 3.33 0.01 . 2 . . . . . . . . 4862 1 52 . 1 1 8 8 PRO HD3 H 1 3.68 0.01 . 2 . . . . . . . . 4862 1 53 . 1 1 9 9 GLY H H 1 8.29 0.01 . 1 . . . . . . . . 4862 1 54 . 1 1 9 9 GLY HA3 H 1 3.90 0.01 . 1 . . . . . . . . 4862 1 55 . 1 1 9 9 GLY HA2 H 1 3.90 0.01 . 1 . . . . . . . . 4862 1 56 . 1 1 10 10 GLU H H 1 7.97 0.01 . 1 . . . . . . . . 4862 1 57 . 1 1 10 10 GLU HA H 1 4.32 0.01 . 1 . . . . . . . . 4862 1 58 . 1 1 10 10 GLU HB2 H 1 1.96 0.01 . 2 . . . . . . . . 4862 1 59 . 1 1 10 10 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 4862 1 60 . 1 1 10 10 GLU HG2 H 1 2.40 0.01 . 1 . . . . . . . . 4862 1 61 . 1 1 10 10 GLU HG3 H 1 2.40 0.01 . 1 . . . . . . . . 4862 1 62 . 1 1 11 11 ASP H H 1 8.31 0.01 . 1 . . . . . . . . 4862 1 63 . 1 1 11 11 ASP HA H 1 4.68 0.01 . 1 . . . . . . . . 4862 1 64 . 1 1 11 11 ASP HB2 H 1 2.74 0.01 . 2 . . . . . . . . 4862 1 65 . 1 1 11 11 ASP HB3 H 1 2.85 0.01 . 2 . . . . . . . . 4862 1 66 . 1 1 12 12 ALA H H 1 7.96 0.01 . 1 . . . . . . . . 4862 1 67 . 1 1 12 12 ALA HA H 1 4.53 0.01 . 1 . . . . . . . . 4862 1 68 . 1 1 12 12 ALA HB1 H 1 1.32 0.01 . 1 . . . . . . . . 4862 1 69 . 1 1 12 12 ALA HB2 H 1 1.32 0.01 . 1 . . . . . . . . 4862 1 70 . 1 1 12 12 ALA HB3 H 1 1.32 0.01 . 1 . . . . . . . . 4862 1 71 . 1 1 13 13 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . 4862 1 72 . 1 1 13 13 PRO HB2 H 1 1.87 0.01 . 2 . . . . . . . . 4862 1 73 . 1 1 13 13 PRO HB3 H 1 2.28 0.01 . 2 . . . . . . . . 4862 1 74 . 1 1 13 13 PRO HG2 H 1 1.99 0.01 . 1 . . . . . . . . 4862 1 75 . 1 1 13 13 PRO HG3 H 1 1.99 0.01 . 1 . . . . . . . . 4862 1 76 . 1 1 13 13 PRO HD2 H 1 3.61 0.01 . 2 . . . . . . . . 4862 1 77 . 1 1 13 13 PRO HD3 H 1 3.73 0.01 . 2 . . . . . . . . 4862 1 78 . 1 1 14 14 ALA H H 1 8.24 0.01 . 1 . . . . . . . . 4862 1 79 . 1 1 14 14 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 4862 1 80 . 1 1 14 14 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 4862 1 81 . 1 1 14 14 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 4862 1 82 . 1 1 14 14 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 4862 1 83 . 1 1 15 15 GLU H H 1 8.25 0.01 . 1 . . . . . . . . 4862 1 84 . 1 1 15 15 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 4862 1 85 . 1 1 15 15 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 4862 1 86 . 1 1 15 15 GLU HB3 H 1 2.05 0.01 . 2 . . . . . . . . 4862 1 87 . 1 1 15 15 GLU HG2 H 1 2.42 0.01 . 1 . . . . . . . . 4862 1 88 . 1 1 15 15 GLU HG3 H 1 2.42 0.01 . 1 . . . . . . . . 4862 1 89 . 1 1 16 16 ASP H H 1 8.16 0.01 . 1 . . . . . . . . 4862 1 90 . 1 1 16 16 ASP HA H 1 4.60 0.01 . 1 . . . . . . . . 4862 1 91 . 1 1 16 16 ASP HB2 H 1 2.78 0.01 . 1 . . . . . . . . 4862 1 92 . 1 1 16 16 ASP HB3 H 1 2.78 0.01 . 1 . . . . . . . . 4862 1 93 . 1 1 17 17 LEU H H 1 8.01 0.01 . 1 . . . . . . . . 4862 1 94 . 1 1 17 17 LEU HA H 1 4.17 0.01 . 1 . . . . . . . . 4862 1 95 . 1 1 17 17 LEU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 4862 1 96 . 1 1 17 17 LEU HB3 H 1 1.69 0.01 . 2 . . . . . . . . 4862 1 97 . 1 1 17 17 LEU HG H 1 1.62 0.01 . 1 . . . . . . . . 4862 1 98 . 1 1 17 17 LEU HD11 H 1 0.81 0.01 . 2 . . . . . . . . 4862 1 99 . 1 1 17 17 LEU HD12 H 1 0.81 0.01 . 2 . . . . . . . . 4862 1 100 . 1 1 17 17 LEU HD13 H 1 0.81 0.01 . 2 . . . . . . . . 4862 1 101 . 1 1 17 17 LEU HD21 H 1 0.88 0.01 . 2 . . . . . . . . 4862 1 102 . 1 1 17 17 LEU HD22 H 1 0.88 0.01 . 2 . . . . . . . . 4862 1 103 . 1 1 17 17 LEU HD23 H 1 0.88 0.01 . 2 . . . . . . . . 4862 1 104 . 1 1 18 18 ALA H H 1 8.02 0.01 . 1 . . . . . . . . 4862 1 105 . 1 1 18 18 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 4862 1 106 . 1 1 18 18 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 107 . 1 1 18 18 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 108 . 1 1 18 18 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 109 . 1 1 19 19 ARG H H 1 7.83 0.01 . 1 . . . . . . . . 4862 1 110 . 1 1 19 19 ARG HA H 1 4.11 0.01 . 1 . . . . . . . . 4862 1 111 . 1 1 19 19 ARG HB2 H 1 1.72 0.01 . 1 . . . . . . . . 4862 1 112 . 1 1 19 19 ARG HB3 H 1 1.72 0.01 . 1 . . . . . . . . 4862 1 113 . 1 1 19 19 ARG HG2 H 1 1.47 0.01 . 2 . . . . . . . . 4862 1 114 . 1 1 19 19 ARG HG3 H 1 1.54 0.01 . 2 . . . . . . . . 4862 1 115 . 1 1 19 19 ARG HD2 H 1 3.12 0.01 . 1 . . . . . . . . 4862 1 116 . 1 1 19 19 ARG HD3 H 1 3.12 0.01 . 1 . . . . . . . . 4862 1 117 . 1 1 19 19 ARG HE H 1 7.10 0.01 . 1 . . . . . . . . 4862 1 118 . 1 1 19 19 ARG HH21 H 1 6.81 0.01 . 1 . . . . . . . . 4862 1 119 . 1 1 19 19 ARG HH22 H 1 6.81 0.01 . 1 . . . . . . . . 4862 1 120 . 1 1 20 20 TYR H H 1 7.81 0.01 . 1 . . . . . . . . 4862 1 121 . 1 1 20 20 TYR HA H 1 4.38 0.01 . 1 . . . . . . . . 4862 1 122 . 1 1 20 20 TYR HB2 H 1 2.92 0.01 . 2 . . . . . . . . 4862 1 123 . 1 1 20 20 TYR HB3 H 1 2.98 0.01 . 2 . . . . . . . . 4862 1 124 . 1 1 20 20 TYR HD1 H 1 6.84 0.01 . 1 . . . . . . . . 4862 1 125 . 1 1 20 20 TYR HD2 H 1 6.84 0.01 . 1 . . . . . . . . 4862 1 126 . 1 1 20 20 TYR HE1 H 1 6.67 0.01 . 1 . . . . . . . . 4862 1 127 . 1 1 20 20 TYR HE2 H 1 6.67 0.01 . 1 . . . . . . . . 4862 1 128 . 1 1 21 21 TYR H H 1 8.08 0.01 . 1 . . . . . . . . 4862 1 129 . 1 1 21 21 TYR HA H 1 4.32 0.01 . 1 . . . . . . . . 4862 1 130 . 1 1 21 21 TYR HB2 H 1 2.95 0.01 . 2 . . . . . . . . 4862 1 131 . 1 1 21 21 TYR HB3 H 1 3.04 0.01 . 2 . . . . . . . . 4862 1 132 . 1 1 21 21 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 4862 1 133 . 1 1 21 21 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 4862 1 134 . 1 1 21 21 TYR HE1 H 1 6.80 0.01 . 1 . . . . . . . . 4862 1 135 . 1 1 21 21 TYR HE2 H 1 6.80 0.01 . 1 . . . . . . . . 4862 1 136 . 1 1 22 22 SER H H 1 8.02 0.01 . 1 . . . . . . . . 4862 1 137 . 1 1 22 22 SER HA H 1 4.23 0.01 . 1 . . . . . . . . 4862 1 138 . 1 1 22 22 SER HB2 H 1 3.86 0.01 . 2 . . . . . . . . 4862 1 139 . 1 1 22 22 SER HB3 H 1 3.92 0.01 . 2 . . . . . . . . 4862 1 140 . 1 1 23 23 ALA H H 1 7.96 0.01 . 1 . . . . . . . . 4862 1 141 . 1 1 23 23 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 4862 1 142 . 1 1 23 23 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 143 . 1 1 23 23 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 144 . 1 1 23 23 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 4862 1 145 . 1 1 24 24 LEU H H 1 7.83 0.01 . 1 . . . . . . . . 4862 1 146 . 1 1 24 24 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 4862 1 147 . 1 1 24 24 LEU HB2 H 1 1.53 0.01 . 1 . . . . . . . . 4862 1 148 . 1 1 24 24 LEU HB3 H 1 1.53 0.01 . 1 . . . . . . . . 4862 1 149 . 1 1 24 24 LEU HG H 1 1.55 0.01 . 1 . . . . . . . . 4862 1 150 . 1 1 24 24 LEU HD11 H 1 0.79 0.01 . 2 . . . . . . . . 4862 1 151 . 1 1 24 24 LEU HD12 H 1 0.79 0.01 . 2 . . . . . . . . 4862 1 152 . 1 1 24 24 LEU HD13 H 1 0.79 0.01 . 2 . . . . . . . . 4862 1 153 . 1 1 24 24 LEU HD21 H 1 0.83 0.01 . 2 . . . . . . . . 4862 1 154 . 1 1 24 24 LEU HD22 H 1 0.83 0.01 . 2 . . . . . . . . 4862 1 155 . 1 1 24 24 LEU HD23 H 1 0.83 0.01 . 2 . . . . . . . . 4862 1 156 . 1 1 25 25 ARG H H 1 7.85 0.01 . 1 . . . . . . . . 4862 1 157 . 1 1 25 25 ARG HA H 1 4.08 0.01 . 1 . . . . . . . . 4862 1 158 . 1 1 25 25 ARG HB2 H 1 1.71 0.01 . 1 . . . . . . . . 4862 1 159 . 1 1 25 25 ARG HB3 H 1 1.71 0.01 . 1 . . . . . . . . 4862 1 160 . 1 1 25 25 ARG HG2 H 1 1.49 0.01 . 2 . . . . . . . . 4862 1 161 . 1 1 25 25 ARG HG3 H 1 1.56 0.01 . 2 . . . . . . . . 4862 1 162 . 1 1 25 25 ARG HD2 H 1 3.10 0.01 . 1 . . . . . . . . 4862 1 163 . 1 1 25 25 ARG HD3 H 1 3.10 0.01 . 1 . . . . . . . . 4862 1 164 . 1 1 25 25 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 4862 1 165 . 1 1 25 25 ARG HH21 H 1 6.79 0.01 . 1 . . . . . . . . 4862 1 166 . 1 1 25 25 ARG HH22 H 1 6.79 0.01 . 1 . . . . . . . . 4862 1 167 . 1 1 26 26 HIS H H 1 8.04 0.01 . 1 . . . . . . . . 4862 1 168 . 1 1 26 26 HIS HA H 1 4.55 0.01 . 1 . . . . . . . . 4862 1 169 . 1 1 26 26 HIS HB2 H 1 3.10 0.01 . 2 . . . . . . . . 4862 1 170 . 1 1 26 26 HIS HB3 H 1 3.19 0.01 . 2 . . . . . . . . 4862 1 171 . 1 1 26 26 HIS HD2 H 1 7.11 0.01 . 1 . . . . . . . . 4862 1 172 . 1 1 26 26 HIS HE1 H 1 8.55 0.01 . 1 . . . . . . . . 4862 1 173 . 1 1 27 27 TYR H H 1 8.08 0.01 . 1 . . . . . . . . 4862 1 174 . 1 1 27 27 TYR HA H 1 4.44 0.01 . 1 . . . . . . . . 4862 1 175 . 1 1 27 27 TYR HB2 H 1 2.95 0.01 . 2 . . . . . . . . 4862 1 176 . 1 1 27 27 TYR HB3 H 1 3.01 0.01 . 2 . . . . . . . . 4862 1 177 . 1 1 27 27 TYR HD1 H 1 7.05 0.01 . 1 . . . . . . . . 4862 1 178 . 1 1 27 27 TYR HD2 H 1 7.05 0.01 . 1 . . . . . . . . 4862 1 179 . 1 1 27 27 TYR HE1 H 1 6.77 0.01 . 1 . . . . . . . . 4862 1 180 . 1 1 27 27 TYR HE2 H 1 6.77 0.01 . 1 . . . . . . . . 4862 1 181 . 1 1 28 28 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 4862 1 182 . 1 1 28 28 ILE HA H 1 3.96 0.01 . 1 . . . . . . . . 4862 1 183 . 1 1 28 28 ILE HB H 1 1.77 0.01 . 1 . . . . . . . . 4862 1 184 . 1 1 28 28 ILE HG21 H 1 0.83 0.01 . 1 . . . . . . . . 4862 1 185 . 1 1 28 28 ILE HG22 H 1 0.83 0.01 . 1 . . . . . . . . 4862 1 186 . 1 1 28 28 ILE HG23 H 1 0.83 0.01 . 1 . . . . . . . . 4862 1 187 . 1 1 28 28 ILE HG12 H 1 1.11 0.01 . 2 . . . . . . . . 4862 1 188 . 1 1 28 28 ILE HG13 H 1 1.44 0.01 . 2 . . . . . . . . 4862 1 189 . 1 1 28 28 ILE HD11 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 190 . 1 1 28 28 ILE HD12 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 191 . 1 1 28 28 ILE HD13 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 192 . 1 1 29 29 ASN H H 1 8.17 0.01 . 1 . . . . . . . . 4862 1 193 . 1 1 29 29 ASN HA H 1 4.61 0.01 . 1 . . . . . . . . 4862 1 194 . 1 1 29 29 ASN HB2 H 1 2.75 0.01 . 2 . . . . . . . . 4862 1 195 . 1 1 29 29 ASN HB3 H 1 2.82 0.01 . 2 . . . . . . . . 4862 1 196 . 1 1 29 29 ASN HD21 H 1 6.84 0.01 . 2 . . . . . . . . 4862 1 197 . 1 1 29 29 ASN HD22 H 1 7.50 0.01 . 2 . . . . . . . . 4862 1 198 . 1 1 30 30 LEU H H 1 8.01 0.01 . 1 . . . . . . . . 4862 1 199 . 1 1 30 30 LEU HA H 1 4.17 0.01 . 1 . . . . . . . . 4862 1 200 . 1 1 30 30 LEU HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4862 1 201 . 1 1 30 30 LEU HB3 H 1 1.57 0.01 . 1 . . . . . . . . 4862 1 202 . 1 1 30 30 LEU HG H 1 1.53 0.01 . 1 . . . . . . . . 4862 1 203 . 1 1 30 30 LEU HD11 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 204 . 1 1 30 30 LEU HD12 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 205 . 1 1 30 30 LEU HD13 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 206 . 1 1 30 30 LEU HD21 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 207 . 1 1 30 30 LEU HD22 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 208 . 1 1 30 30 LEU HD23 H 1 0.80 0.01 . 1 . . . . . . . . 4862 1 209 . 1 1 31 31 ALA H H 1 8.05 0.01 . 1 . . . . . . . . 4862 1 210 . 1 1 31 31 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 4862 1 211 . 1 1 31 31 ALA HB1 H 1 1.33 0.01 . 1 . . . . . . . . 4862 1 212 . 1 1 31 31 ALA HB2 H 1 1.33 0.01 . 1 . . . . . . . . 4862 1 213 . 1 1 31 31 ALA HB3 H 1 1.33 0.01 . 1 . . . . . . . . 4862 1 214 . 1 1 32 32 AIB H H 1 7.95 0.01 . 1 . . . . . . . . 4862 1 215 . 1 1 32 32 AIB HB11 H 1 1.41 0.01 . 2 . . . . . . . . 4862 1 216 . 1 1 32 32 AIB HB12 H 1 1.41 0.01 . 2 . . . . . . . . 4862 1 217 . 1 1 32 32 AIB HB13 H 1 1.41 0.01 . 2 . . . . . . . . 4862 1 218 . 1 1 32 32 AIB HB21 H 1 1.44 0.01 . 2 . . . . . . . . 4862 1 219 . 1 1 32 32 AIB HB22 H 1 1.44 0.01 . 2 . . . . . . . . 4862 1 220 . 1 1 32 32 AIB HB23 H 1 1.44 0.01 . 2 . . . . . . . . 4862 1 221 . 1 1 33 33 ARG H H 1 7.72 0.01 . 1 . . . . . . . . 4862 1 222 . 1 1 33 33 ARG HA H 1 4.17 0.01 . 1 . . . . . . . . 4862 1 223 . 1 1 33 33 ARG HB2 H 1 1.76 0.01 . 2 . . . . . . . . 4862 1 224 . 1 1 33 33 ARG HB3 H 1 1.88 0.01 . 2 . . . . . . . . 4862 1 225 . 1 1 33 33 ARG HG2 H 1 1.62 0.01 . 1 . . . . . . . . 4862 1 226 . 1 1 33 33 ARG HG3 H 1 1.62 0.01 . 1 . . . . . . . . 4862 1 227 . 1 1 33 33 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4862 1 228 . 1 1 33 33 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4862 1 229 . 1 1 33 33 ARG HE H 1 7.12 0.01 . 1 . . . . . . . . 4862 1 230 . 1 1 34 34 GLN H H 1 7.97 0.01 . 1 . . . . . . . . 4862 1 231 . 1 1 34 34 GLN HA H 1 4.20 0.01 . 1 . . . . . . . . 4862 1 232 . 1 1 34 34 GLN HB2 H 1 1.99 0.01 . 2 . . . . . . . . 4862 1 233 . 1 1 34 34 GLN HB3 H 1 2.04 0.01 . 2 . . . . . . . . 4862 1 234 . 1 1 34 34 GLN HG2 H 1 2.33 0.01 . 1 . . . . . . . . 4862 1 235 . 1 1 34 34 GLN HG3 H 1 2.33 0.01 . 1 . . . . . . . . 4862 1 236 . 1 1 34 34 GLN HE21 H 1 6.75 0.01 . 2 . . . . . . . . 4862 1 237 . 1 1 34 34 GLN HE22 H 1 7.37 0.01 . 2 . . . . . . . . 4862 1 238 . 1 1 35 35 ARG H H 1 7.94 0.01 . 1 . . . . . . . . 4862 1 239 . 1 1 35 35 ARG HA H 1 4.18 0.01 . 1 . . . . . . . . 4862 1 240 . 1 1 35 35 ARG HB2 H 1 1.64 0.01 . 1 . . . . . . . . 4862 1 241 . 1 1 35 35 ARG HB3 H 1 1.64 0.01 . 1 . . . . . . . . 4862 1 242 . 1 1 35 35 ARG HG2 H 1 1.37 0.01 . 2 . . . . . . . . 4862 1 243 . 1 1 35 35 ARG HG3 H 1 1.42 0.01 . 2 . . . . . . . . 4862 1 244 . 1 1 35 35 ARG HD2 H 1 3.07 0.01 . 1 . . . . . . . . 4862 1 245 . 1 1 35 35 ARG HD3 H 1 3.07 0.01 . 1 . . . . . . . . 4862 1 246 . 1 1 35 35 ARG HE H 1 7.04 0.01 . 1 . . . . . . . . 4862 1 247 . 1 1 35 35 ARG HH21 H 1 6.78 0.01 . 1 . . . . . . . . 4862 1 248 . 1 1 35 35 ARG HH22 H 1 6.78 0.01 . 1 . . . . . . . . 4862 1 249 . 1 1 36 36 TYR H H 1 7.91 0.01 . 1 . . . . . . . . 4862 1 250 . 1 1 36 36 TYR HA H 1 4.55 0.01 . 1 . . . . . . . . 4862 1 251 . 1 1 36 36 TYR HB2 H 1 2.86 0.01 . 2 . . . . . . . . 4862 1 252 . 1 1 36 36 TYR HB3 H 1 3.10 0.01 . 2 . . . . . . . . 4862 1 253 . 1 1 36 36 TYR HD1 H 1 7.11 0.01 . 1 . . . . . . . . 4862 1 254 . 1 1 36 36 TYR HD2 H 1 7.11 0.01 . 1 . . . . . . . . 4862 1 255 . 1 1 36 36 TYR HE1 H 1 6.78 0.01 . 3 . . . . . . . . 4862 1 256 . 1 1 36 36 TYR HE2 H 1 6.78 0.01 . 3 . . . . . . . . 4862 1 257 . 1 1 37 37 NH2 HN1 H 1 7.01 0.01 . 1 . . . . . . . . 4862 1 258 . 1 1 37 37 NH2 HN2 H 1 7.36 0.01 . 1 . . . . . . . . 4862 1 stop_ save_