data_3394 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3394 _Entry.Title ; The solution structure of the leucine zipper motif of the Jun oncoprotein homodimer ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date 2015-07-28 _Entry.Original_release_date 2015-07-28 _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.81 _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 F. Junius . Keith . 3394 2 Anthony Weiss . . . 3394 3 Glenn King . F. . 3394 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3394 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 335 3394 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' 3394 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3394 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3394 2 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3394 1 . . 2008-03-24 . original author . 3394 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3394 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Junius, F. Keith, Weiss, Anthony, King, Glenn F., "The solution structure of the leucine zipper motif of the Jun oncoprotein homodimer," Eur. J. Biochem. 214, 415-424 (1993). ; _Citation.Title ; The solution structure of the leucine zipper motif of the Jun oncoprotein homodimer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 214 _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 415 _Citation.Page_last 424 _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 F. Junius . Keith . 3394 1 2 Anthony Weiss . . . 3394 1 3 Glenn King . F. . 3394 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Jun_leucine_zipper_domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Jun_leucine_zipper_domain _Assembly.Entry_ID 3394 _Assembly.ID 1 _Assembly.Name 'Jun leucine zipper domain' _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 'Jun leucine zipper domain' 1 $Jun_leucine_zipper_domain . . . . . . . . . 3394 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Jun leucine zipper domain' system 3394 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Jun_leucine_zipper_domain _Entity.Sf_category entity _Entity.Sf_framecode Jun_leucine_zipper_domain _Entity.Entry_ID 3394 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Jun leucine zipper domain' _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 ; XCGGRIARLEEKVKTLKAQN SELASTANMLREQVAQLKQK VMNY ; _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 44 _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 17514 . LZ-cJun . . . . . 88.64 42 100.00 100.00 4.16e-16 . . . . 3394 1 2 no PDB 1A02 . "Structure Of The Dna Binding Domains Of Nfat, Fos And Jun Bound To Dna" . . . . . 75.00 56 100.00 100.00 7.31e-12 . . . . 3394 1 3 no PDB 1FOS . "Two Human C-Fos:c-Jun:dna Complexes" . . . . . 90.91 62 97.50 100.00 7.00e-17 . . . . 3394 1 4 no PDB 1JNM . "Crystal Structure Of The JunCRE COMPLEX" . . . . . 90.91 62 97.50 100.00 7.00e-17 . . . . 3394 1 5 no PDB 1JUN . "Nmr Study Of C-Jun Homodimer" . . . . . 95.45 44 100.00 100.00 2.12e-19 . . . . 3394 1 6 no PDB 1S9K . "Crystal Structure Of Human Nfat1 And Fos-Jun On The Il-2 Arre1 Site" . . . . . 75.00 52 100.00 100.00 1.22e-11 . . . . 3394 1 7 no PDB 1T2K . "Structure Of The Dna Binding Domains Of Irf3, Atf-2 And Jun Bound To Dna" . . . . . 88.64 62 100.00 100.00 3.19e-16 . . . . 3394 1 8 no PDB 2H7H . "Crystal Structure Of The Jun Bzip Homodimer Complexed With Ap-1 Dna" . . . . . 90.91 62 97.50 100.00 7.00e-17 . . . . 3394 1 9 no DBJ BAD98539 . "c-jun [Alligator mississippiensis]" . . . . . 90.91 320 97.50 100.00 8.84e-16 . . . . 3394 1 10 no DBJ BAD98540 . "c-jun [Pseudemys nelsoni]" . . . . . 90.91 314 97.50 100.00 8.70e-16 . . . . 3394 1 11 no DBJ BAD98541 . "c-jun [Crocodylus niloticus]" . . . . . 90.91 319 97.50 100.00 6.45e-16 . . . . 3394 1 12 no DBJ BAE20944 . "unnamed protein product [Mus musculus]" . . . . . 90.91 334 97.50 100.00 9.46e-16 . . . . 3394 1 13 no DBJ BAE22389 . "unnamed protein product [Mus musculus]" . . . . . 90.91 334 97.50 100.00 9.96e-16 . . . . 3394 1 14 no EMBL CAA31236 . "unnamed protein product [Mus musculus]" . . . . . 90.91 334 97.50 100.00 9.96e-16 . . . . 3394 1 15 no EMBL CAA31252 . "unnamed protein product [Mus musculus]" . . . . . 90.91 334 97.50 100.00 1.25e-15 . . . . 3394 1 16 no EMBL CAA33553 . "unnamed protein product [Coturnix coturnix]" . . . . . 90.91 313 97.50 100.00 9.45e-16 . . . . 3394 1 17 no EMBL CAA35041 . "unnamed protein product [Rattus sp.]" . . . . . 90.91 334 97.50 100.00 1.06e-15 . . . . 3394 1 18 no EMBL CAA35084 . "unnamed protein product [Rattus norvegicus]" . . . . . 90.91 334 97.50 100.00 1.06e-15 . . . . 3394 1 19 no GB AAA37419 . "c-jun protein [Mus musculus]" . . . . . 90.91 334 97.50 100.00 9.96e-16 . . . . 3394 1 20 no GB AAA42416 . "jun oncogene, partial [Avian sarcoma virus]" . . . . . 90.91 340 97.50 100.00 8.33e-16 . . . . 3394 1 21 no GB AAA48927 . "jun protein [Gallus gallus]" . . . . . 90.91 310 97.50 100.00 9.58e-16 . . . . 3394 1 22 no GB AAA49537 . "immediate-early protein [Serinus canaria]" . . . . . 90.91 314 97.50 100.00 7.78e-16 . . . . 3394 1 23 no GB AAA59197 . "JUN [Homo sapiens]" . . . . . 90.91 331 97.50 100.00 9.24e-16 . . . . 3394 1 24 no PRF 1404381A . "c-jun oncogene" . . . . . 90.91 330 97.50 100.00 9.52e-16 . . . . 3394 1 25 no PRF 1411298A . "c-jun gene" . . . . . 90.91 331 97.50 100.00 9.53e-16 . . . . 3394 1 26 no PRF 1411300A . "oncogene JUN/AP1" . . . . . 90.91 334 97.50 100.00 9.96e-16 . . . . 3394 1 27 no PRF 2107314A . "c-jun gene [Serinus canaria]" . . . . . 90.91 314 97.50 100.00 7.78e-16 . . . . 3394 1 28 no REF NP_001026460 . "transcription factor AP-1 [Gallus gallus]" . . . . . 90.91 310 97.50 100.00 9.58e-16 . . . . 3394 1 29 no REF NP_001071295 . "transcription factor AP-1 [Bos taurus]" . . . . . 90.91 303 97.50 100.00 1.00e-15 . . . . 3394 1 30 no REF NP_001185876 . "transcription factor AP-1 [Oryctolagus cuniculus]" . . . . . 90.91 337 97.50 100.00 1.17e-15 . . . . 3394 1 31 no REF NP_001252779 . "transcription factor AP-1 [Macaca mulatta]" . . . . . 90.91 334 97.50 100.00 1.05e-15 . . . . 3394 1 32 no REF NP_001274537 . "jun proto-oncogene [Alligator mississippiensis]" . . . . . 90.91 320 97.50 100.00 8.84e-16 . . . . 3394 1 33 no SP O77627 . "RecName: Full=Transcription factor AP-1; AltName: Full=Activator protein 1; Short=AP1; AltName: Full=Proto-oncogene c-Jun; AltN" . . . . . 90.91 335 97.50 100.00 1.02e-15 . . . . 3394 1 34 no SP P05411 . "RecName: Full=Viral jun-transforming protein; Short=v-Jun" . . . . . 90.91 287 97.50 100.00 6.64e-16 . . . . 3394 1 35 no SP P05412 . "RecName: Full=Transcription factor AP-1; AltName: Full=Activator protein 1; Short=AP1; AltName: Full=Proto-oncogene c-Jun; AltN" . . . . . 90.91 331 97.50 100.00 9.24e-16 . . . . 3394 1 36 no SP P05627 . "RecName: Full=Transcription factor AP-1; AltName: Full=AH119; AltName: Full=Activator protein 1; Short=AP1; AltName: Full=Proto" . . . . . 90.91 334 97.50 100.00 9.96e-16 . . . . 3394 1 37 no SP P12981 . "RecName: Full=Transcription factor AP-1; AltName: Full=Proto-oncogene c-Jun" . . . . . 90.91 313 97.50 100.00 9.45e-16 . . . . 3394 1 38 no TPG DAA31168 . "TPA: transcription factor AP-1 [Bos taurus]" . . . . . 90.91 303 97.50 100.00 1.00e-15 . . . . 3394 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Jun leucine zipper domain' common 3394 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 . ACE . 3394 1 2 . CYS . 3394 1 3 . GLY . 3394 1 4 . GLY . 3394 1 5 . ARG . 3394 1 6 . ILE . 3394 1 7 . ALA . 3394 1 8 . ARG . 3394 1 9 . LEU . 3394 1 10 . GLU . 3394 1 11 . GLU . 3394 1 12 . LYS . 3394 1 13 . VAL . 3394 1 14 . LYS . 3394 1 15 . THR . 3394 1 16 . LEU . 3394 1 17 . LYS . 3394 1 18 . ALA . 3394 1 19 . GLN . 3394 1 20 . ASN . 3394 1 21 . SER . 3394 1 22 . GLU . 3394 1 23 . LEU . 3394 1 24 . ALA . 3394 1 25 . SER . 3394 1 26 . THR . 3394 1 27 . ALA . 3394 1 28 . ASN . 3394 1 29 . MET . 3394 1 30 . LEU . 3394 1 31 . ARG . 3394 1 32 . GLU . 3394 1 33 . GLN . 3394 1 34 . VAL . 3394 1 35 . ALA . 3394 1 36 . GLN . 3394 1 37 . LEU . 3394 1 38 . LYS . 3394 1 39 . GLN . 3394 1 40 . LYS . 3394 1 41 . VAL . 3394 1 42 . MET . 3394 1 43 . ASN . 3394 1 44 . TYR . 3394 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 . ACE 1 1 3394 1 . CYS 2 2 3394 1 . GLY 3 3 3394 1 . GLY 4 4 3394 1 . ARG 5 5 3394 1 . ILE 6 6 3394 1 . ALA 7 7 3394 1 . ARG 8 8 3394 1 . LEU 9 9 3394 1 . GLU 10 10 3394 1 . GLU 11 11 3394 1 . LYS 12 12 3394 1 . VAL 13 13 3394 1 . LYS 14 14 3394 1 . THR 15 15 3394 1 . LEU 16 16 3394 1 . LYS 17 17 3394 1 . ALA 18 18 3394 1 . GLN 19 19 3394 1 . ASN 20 20 3394 1 . SER 21 21 3394 1 . GLU 22 22 3394 1 . LEU 23 23 3394 1 . ALA 24 24 3394 1 . SER 25 25 3394 1 . THR 26 26 3394 1 . ALA 27 27 3394 1 . ASN 28 28 3394 1 . MET 29 29 3394 1 . LEU 30 30 3394 1 . ARG 31 31 3394 1 . GLU 32 32 3394 1 . GLN 33 33 3394 1 . VAL 34 34 3394 1 . ALA 35 35 3394 1 . GLN 36 36 3394 1 . LEU 37 37 3394 1 . LYS 38 38 3394 1 . GLN 39 39 3394 1 . LYS 40 40 3394 1 . VAL 41 41 3394 1 . MET 42 42 3394 1 . ASN 43 43 3394 1 . TYR 44 44 3394 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 3394 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 . . . . . . . . . . . . . . . . . . . . . . . . . . . 3394 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 3394 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Jun_leucine_zipper_domain . 'not available' . . . . . . . . . . . . . . . . 3394 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 3394 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 3394 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 3394 ACE CC=O SMILES_CANONICAL CACTVS 3.341 3394 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 3394 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 3394 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 3394 ACE O=CC SMILES ACDLabs 10.04 3394 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 3394 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 3394 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 3394 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 3394 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 3394 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 3394 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 3394 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 3394 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 3394 ACE 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 . DOUB C O no N 1 . 3394 ACE 2 . SING C CH3 no N 2 . 3394 ACE 3 . SING C H no N 3 . 3394 ACE 4 . SING CH3 H1 no N 4 . 3394 ACE 5 . SING CH3 H2 no N 5 . 3394 ACE 6 . SING CH3 H3 no N 6 . 3394 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 3394 _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 . . . . . . . . . . . . . . . . 3394 1 stop_ 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 3394 _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 3.6 . na 3394 1 temperature 310 . K 3394 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 3394 _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 3394 _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' . . 3394 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 3394 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3394 1 stop_ 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 3394 _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 . . . . . . . . . . . . . 3394 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 3394 _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 . 3394 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 ACE H1 H 1 2.17 . . 1 . . . . . . . . 3394 1 2 . 1 1 2 2 CYS H H 1 8.93 . . 1 . . . . . . . . 3394 1 3 . 1 1 2 2 CYS HA H 1 4.45 . . 1 . . . . . . . . 3394 1 4 . 1 1 2 2 CYS HB2 H 1 3.15 . . 1 . . . . . . . . 3394 1 5 . 1 1 2 2 CYS HB3 H 1 3.15 . . 1 . . . . . . . . 3394 1 6 . 1 1 3 3 GLY H H 1 8.86 . . 1 . . . . . . . . 3394 1 7 . 1 1 3 3 GLY HA2 H 1 3.8 . . 2 . . . . . . . . 3394 1 8 . 1 1 3 3 GLY HA3 H 1 3.99 . . 2 . . . . . . . . 3394 1 9 . 1 1 4 4 GLY H H 1 8.19 . . 1 . . . . . . . . 3394 1 10 . 1 1 4 4 GLY HA2 H 1 3.96 . . 2 . . . . . . . . 3394 1 11 . 1 1 4 4 GLY HA3 H 1 4.06 . . 2 . . . . . . . . 3394 1 12 . 1 1 5 5 ARG H H 1 7.71 . . 1 . . . . . . . . 3394 1 13 . 1 1 5 5 ARG HA H 1 4.07 . . 1 . . . . . . . . 3394 1 14 . 1 1 5 5 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 3394 1 15 . 1 1 5 5 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 3394 1 16 . 1 1 5 5 ARG HG2 H 1 1.76 . . 1 . . . . . . . . 3394 1 17 . 1 1 5 5 ARG HG3 H 1 1.76 . . 1 . . . . . . . . 3394 1 18 . 1 1 5 5 ARG HD2 H 1 3.24 . . 1 . . . . . . . . 3394 1 19 . 1 1 5 5 ARG HD3 H 1 3.24 . . 1 . . . . . . . . 3394 1 20 . 1 1 5 5 ARG HE H 1 7.17 . . 1 . . . . . . . . 3394 1 21 . 1 1 6 6 ILE H H 1 7.94 . . 1 . . . . . . . . 3394 1 22 . 1 1 6 6 ILE HA H 1 3.59 . . 1 . . . . . . . . 3394 1 23 . 1 1 6 6 ILE HB H 1 1.97 . . 1 . . . . . . . . 3394 1 24 . 1 1 6 6 ILE HG12 H 1 1.65 . . 2 . . . . . . . . 3394 1 25 . 1 1 6 6 ILE HG13 H 1 1 . . 2 . . . . . . . . 3394 1 26 . 1 1 6 6 ILE HG21 H 1 .84 . . 1 . . . . . . . . 3394 1 27 . 1 1 6 6 ILE HG22 H 1 .84 . . 1 . . . . . . . . 3394 1 28 . 1 1 6 6 ILE HG23 H 1 .84 . . 1 . . . . . . . . 3394 1 29 . 1 1 6 6 ILE HD11 H 1 .84 . . 1 . . . . . . . . 3394 1 30 . 1 1 6 6 ILE HD12 H 1 .84 . . 1 . . . . . . . . 3394 1 31 . 1 1 6 6 ILE HD13 H 1 .84 . . 1 . . . . . . . . 3394 1 32 . 1 1 7 7 ALA H H 1 8.14 . . 1 . . . . . . . . 3394 1 33 . 1 1 7 7 ALA HA H 1 4.15 . . 1 . . . . . . . . 3394 1 34 . 1 1 7 7 ALA HB1 H 1 1.5 . . 1 . . . . . . . . 3394 1 35 . 1 1 7 7 ALA HB2 H 1 1.5 . . 1 . . . . . . . . 3394 1 36 . 1 1 7 7 ALA HB3 H 1 1.5 . . 1 . . . . . . . . 3394 1 37 . 1 1 8 8 ARG H H 1 7.69 . . 1 . . . . . . . . 3394 1 38 . 1 1 8 8 ARG HA H 1 4.14 . . 1 . . . . . . . . 3394 1 39 . 1 1 8 8 ARG HB2 H 1 1.97 . . 1 . . . . . . . . 3394 1 40 . 1 1 8 8 ARG HB3 H 1 1.97 . . 1 . . . . . . . . 3394 1 41 . 1 1 8 8 ARG HG2 H 1 1.87 . . 2 . . . . . . . . 3394 1 42 . 1 1 8 8 ARG HG3 H 1 1.73 . . 2 . . . . . . . . 3394 1 43 . 1 1 8 8 ARG HD2 H 1 3.26 . . 1 . . . . . . . . 3394 1 44 . 1 1 8 8 ARG HD3 H 1 3.26 . . 1 . . . . . . . . 3394 1 45 . 1 1 8 8 ARG HE H 1 7.27 . . 1 . . . . . . . . 3394 1 46 . 1 1 9 9 LEU H H 1 7.87 . . 1 . . . . . . . . 3394 1 47 . 1 1 9 9 LEU HA H 1 4.12 . . 1 . . . . . . . . 3394 1 48 . 1 1 9 9 LEU HB2 H 1 2.11 . . 2 . . . . . . . . 3394 1 49 . 1 1 9 9 LEU HB3 H 1 1.35 . . 2 . . . . . . . . 3394 1 50 . 1 1 9 9 LEU HG H 1 1.85 . . 1 . . . . . . . . 3394 1 51 . 1 1 9 9 LEU HD11 H 1 1.01 . . 2 . . . . . . . . 3394 1 52 . 1 1 9 9 LEU HD12 H 1 1.01 . . 2 . . . . . . . . 3394 1 53 . 1 1 9 9 LEU HD13 H 1 1.01 . . 2 . . . . . . . . 3394 1 54 . 1 1 9 9 LEU HD21 H 1 .9 . . 2 . . . . . . . . 3394 1 55 . 1 1 9 9 LEU HD22 H 1 .9 . . 2 . . . . . . . . 3394 1 56 . 1 1 9 9 LEU HD23 H 1 .9 . . 2 . . . . . . . . 3394 1 57 . 1 1 10 10 GLU H H 1 8.85 . . 1 . . . . . . . . 3394 1 58 . 1 1 10 10 GLU HA H 1 3.98 . . 1 . . . . . . . . 3394 1 59 . 1 1 10 10 GLU HB2 H 1 2.28 . . 1 . . . . . . . . 3394 1 60 . 1 1 10 10 GLU HB3 H 1 2.28 . . 1 . . . . . . . . 3394 1 61 . 1 1 10 10 GLU HG2 H 1 2.65 . . 2 . . . . . . . . 3394 1 62 . 1 1 10 10 GLU HG3 H 1 2.36 . . 2 . . . . . . . . 3394 1 63 . 1 1 11 11 GLU H H 1 7.95 . . 1 . . . . . . . . 3394 1 64 . 1 1 11 11 GLU HA H 1 4.15 . . 1 . . . . . . . . 3394 1 65 . 1 1 11 11 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 3394 1 66 . 1 1 11 11 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 3394 1 67 . 1 1 11 11 GLU HG2 H 1 2.51 . . 1 . . . . . . . . 3394 1 68 . 1 1 11 11 GLU HG3 H 1 2.51 . . 1 . . . . . . . . 3394 1 69 . 1 1 12 12 LYS H H 1 7.74 . . 1 . . . . . . . . 3394 1 70 . 1 1 12 12 LYS HA H 1 4.15 . . 1 . . . . . . . . 3394 1 71 . 1 1 12 12 LYS HB2 H 1 2.03 . . 1 . . . . . . . . 3394 1 72 . 1 1 12 12 LYS HB3 H 1 2.03 . . 1 . . . . . . . . 3394 1 73 . 1 1 12 12 LYS HG2 H 1 1.64 . . 1 . . . . . . . . 3394 1 74 . 1 1 12 12 LYS HG3 H 1 1.64 . . 1 . . . . . . . . 3394 1 75 . 1 1 12 12 LYS HD2 H 1 1.75 . . 1 . . . . . . . . 3394 1 76 . 1 1 12 12 LYS HD3 H 1 1.75 . . 1 . . . . . . . . 3394 1 77 . 1 1 12 12 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 3394 1 78 . 1 1 12 12 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 3394 1 79 . 1 1 12 12 LYS HZ1 H 1 7.56 . . 1 . . . . . . . . 3394 1 80 . 1 1 12 12 LYS HZ2 H 1 7.56 . . 1 . . . . . . . . 3394 1 81 . 1 1 12 12 LYS HZ3 H 1 7.56 . . 1 . . . . . . . . 3394 1 82 . 1 1 13 13 VAL H H 1 8.34 . . 1 . . . . . . . . 3394 1 83 . 1 1 13 13 VAL HA H 1 3.42 . . 1 . . . . . . . . 3394 1 84 . 1 1 13 13 VAL HB H 1 2.23 . . 1 . . . . . . . . 3394 1 85 . 1 1 13 13 VAL HG11 H 1 1.03 . . 2 . . . . . . . . 3394 1 86 . 1 1 13 13 VAL HG12 H 1 1.03 . . 2 . . . . . . . . 3394 1 87 . 1 1 13 13 VAL HG13 H 1 1.03 . . 2 . . . . . . . . 3394 1 88 . 1 1 13 13 VAL HG21 H 1 .89 . . 2 . . . . . . . . 3394 1 89 . 1 1 13 13 VAL HG22 H 1 .89 . . 2 . . . . . . . . 3394 1 90 . 1 1 13 13 VAL HG23 H 1 .89 . . 2 . . . . . . . . 3394 1 91 . 1 1 14 14 LYS H H 1 7.98 . . 1 . . . . . . . . 3394 1 92 . 1 1 14 14 LYS HA H 1 3.91 . . 1 . . . . . . . . 3394 1 93 . 1 1 14 14 LYS HB2 H 1 1.98 . . 1 . . . . . . . . 3394 1 94 . 1 1 14 14 LYS HB3 H 1 1.98 . . 1 . . . . . . . . 3394 1 95 . 1 1 14 14 LYS HG2 H 1 1.43 . . 1 . . . . . . . . 3394 1 96 . 1 1 14 14 LYS HG3 H 1 1.43 . . 1 . . . . . . . . 3394 1 97 . 1 1 14 14 LYS HD2 H 1 1.71 . . 2 . . . . . . . . 3394 1 98 . 1 1 14 14 LYS HD3 H 1 1.63 . . 2 . . . . . . . . 3394 1 99 . 1 1 14 14 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 3394 1 100 . 1 1 14 14 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 3394 1 101 . 1 1 14 14 LYS HZ1 H 1 7.55 . . 1 . . . . . . . . 3394 1 102 . 1 1 14 14 LYS HZ2 H 1 7.55 . . 1 . . . . . . . . 3394 1 103 . 1 1 14 14 LYS HZ3 H 1 7.55 . . 1 . . . . . . . . 3394 1 104 . 1 1 15 15 THR H H 1 8.29 . . 1 . . . . . . . . 3394 1 105 . 1 1 15 15 THR HA H 1 4.06 . . 1 . . . . . . . . 3394 1 106 . 1 1 15 15 THR HB H 1 4.33 . . 1 . . . . . . . . 3394 1 107 . 1 1 15 15 THR HG21 H 1 1.29 . . 1 . . . . . . . . 3394 1 108 . 1 1 15 15 THR HG22 H 1 1.29 . . 1 . . . . . . . . 3394 1 109 . 1 1 15 15 THR HG23 H 1 1.29 . . 1 . . . . . . . . 3394 1 110 . 1 1 16 16 LEU H H 1 8.51 . . 1 . . . . . . . . 3394 1 111 . 1 1 16 16 LEU HA H 1 4.1 . . 1 . . . . . . . . 3394 1 112 . 1 1 16 16 LEU HB2 H 1 2.1 . . 2 . . . . . . . . 3394 1 113 . 1 1 16 16 LEU HB3 H 1 1.29 . . 2 . . . . . . . . 3394 1 114 . 1 1 16 16 LEU HG H 1 1.84 . . 1 . . . . . . . . 3394 1 115 . 1 1 16 16 LEU HD11 H 1 .96 . . 2 . . . . . . . . 3394 1 116 . 1 1 16 16 LEU HD12 H 1 .96 . . 2 . . . . . . . . 3394 1 117 . 1 1 16 16 LEU HD13 H 1 .96 . . 2 . . . . . . . . 3394 1 118 . 1 1 16 16 LEU HD21 H 1 .89 . . 2 . . . . . . . . 3394 1 119 . 1 1 16 16 LEU HD22 H 1 .89 . . 2 . . . . . . . . 3394 1 120 . 1 1 16 16 LEU HD23 H 1 .89 . . 2 . . . . . . . . 3394 1 121 . 1 1 17 17 LYS H H 1 8.88 . . 1 . . . . . . . . 3394 1 122 . 1 1 17 17 LYS HA H 1 3.99 . . 1 . . . . . . . . 3394 1 123 . 1 1 17 17 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 3394 1 124 . 1 1 17 17 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 3394 1 125 . 1 1 17 17 LYS HG2 H 1 1.47 . . 1 . . . . . . . . 3394 1 126 . 1 1 17 17 LYS HG3 H 1 1.47 . . 1 . . . . . . . . 3394 1 127 . 1 1 17 17 LYS HD2 H 1 1.73 . . 2 . . . . . . . . 3394 1 128 . 1 1 17 17 LYS HD3 H 1 1.61 . . 2 . . . . . . . . 3394 1 129 . 1 1 17 17 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 3394 1 130 . 1 1 17 17 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 3394 1 131 . 1 1 17 17 LYS HZ1 H 1 7.56 . . 1 . . . . . . . . 3394 1 132 . 1 1 17 17 LYS HZ2 H 1 7.56 . . 1 . . . . . . . . 3394 1 133 . 1 1 17 17 LYS HZ3 H 1 7.56 . . 1 . . . . . . . . 3394 1 134 . 1 1 18 18 ALA H H 1 7.77 . . 1 . . . . . . . . 3394 1 135 . 1 1 18 18 ALA HA H 1 4.26 . . 1 . . . . . . . . 3394 1 136 . 1 1 18 18 ALA HB1 H 1 1.6 . . 1 . . . . . . . . 3394 1 137 . 1 1 18 18 ALA HB2 H 1 1.6 . . 1 . . . . . . . . 3394 1 138 . 1 1 18 18 ALA HB3 H 1 1.6 . . 1 . . . . . . . . 3394 1 139 . 1 1 19 19 GLN H H 1 8.3 . . 1 . . . . . . . . 3394 1 140 . 1 1 19 19 GLN HA H 1 4.11 . . 1 . . . . . . . . 3394 1 141 . 1 1 19 19 GLN HB2 H 1 2.21 . . 2 . . . . . . . . 3394 1 142 . 1 1 19 19 GLN HB3 H 1 2.04 . . 2 . . . . . . . . 3394 1 143 . 1 1 19 19 GLN HG2 H 1 2.64 . . 2 . . . . . . . . 3394 1 144 . 1 1 19 19 GLN HG3 H 1 2.38 . . 2 . . . . . . . . 3394 1 145 . 1 1 19 19 GLN HE21 H 1 7.3 . . 2 . . . . . . . . 3394 1 146 . 1 1 19 19 GLN HE22 H 1 6.62 . . 2 . . . . . . . . 3394 1 147 . 1 1 20 20 ASN H H 1 8.8 . . 1 . . . . . . . . 3394 1 148 . 1 1 20 20 ASN HA H 1 4.31 . . 1 . . . . . . . . 3394 1 149 . 1 1 20 20 ASN HB2 H 1 3.28 . . 2 . . . . . . . . 3394 1 150 . 1 1 20 20 ASN HB3 H 1 2.8 . . 2 . . . . . . . . 3394 1 151 . 1 1 20 20 ASN HD21 H 1 7.67 . . 2 . . . . . . . . 3394 1 152 . 1 1 20 20 ASN HD22 H 1 6.75 . . 2 . . . . . . . . 3394 1 153 . 1 1 21 21 SER H H 1 8.15 . . 1 . . . . . . . . 3394 1 154 . 1 1 21 21 SER HA H 1 4.27 . . 1 . . . . . . . . 3394 1 155 . 1 1 21 21 SER HB2 H 1 4.07 . . 1 . . . . . . . . 3394 1 156 . 1 1 21 21 SER HB3 H 1 4.07 . . 1 . . . . . . . . 3394 1 157 . 1 1 22 22 GLU H H 1 7.81 . . 1 . . . . . . . . 3394 1 158 . 1 1 22 22 GLU HA H 1 4.22 . . 1 . . . . . . . . 3394 1 159 . 1 1 22 22 GLU HB2 H 1 2.25 . . 1 . . . . . . . . 3394 1 160 . 1 1 22 22 GLU HB3 H 1 2.25 . . 1 . . . . . . . . 3394 1 161 . 1 1 22 22 GLU HG2 H 1 2.59 . . 2 . . . . . . . . 3394 1 162 . 1 1 22 22 GLU HG3 H 1 2.48 . . 2 . . . . . . . . 3394 1 163 . 1 1 23 23 LEU H H 1 8.66 . . 1 . . . . . . . . 3394 1 164 . 1 1 23 23 LEU HA H 1 4.04 . . 1 . . . . . . . . 3394 1 165 . 1 1 23 23 LEU HB2 H 1 2.05 . . 2 . . . . . . . . 3394 1 166 . 1 1 23 23 LEU HB3 H 1 1.3 . . 2 . . . . . . . . 3394 1 167 . 1 1 23 23 LEU HG H 1 1.85 . . 1 . . . . . . . . 3394 1 168 . 1 1 23 23 LEU HD11 H 1 .95 . . 2 . . . . . . . . 3394 1 169 . 1 1 23 23 LEU HD12 H 1 .95 . . 2 . . . . . . . . 3394 1 170 . 1 1 23 23 LEU HD13 H 1 .95 . . 2 . . . . . . . . 3394 1 171 . 1 1 23 23 LEU HD21 H 1 .87 . . 2 . . . . . . . . 3394 1 172 . 1 1 23 23 LEU HD22 H 1 .87 . . 2 . . . . . . . . 3394 1 173 . 1 1 23 23 LEU HD23 H 1 .87 . . 2 . . . . . . . . 3394 1 174 . 1 1 24 24 ALA H H 1 8.71 . . 1 . . . . . . . . 3394 1 175 . 1 1 24 24 ALA HA H 1 4.12 . . 1 . . . . . . . . 3394 1 176 . 1 1 24 24 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 3394 1 177 . 1 1 24 24 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 3394 1 178 . 1 1 24 24 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 3394 1 179 . 1 1 25 25 SER H H 1 8.01 . . 1 . . . . . . . . 3394 1 180 . 1 1 25 25 SER HA H 1 4.33 . . 1 . . . . . . . . 3394 1 181 . 1 1 25 25 SER HB2 H 1 4.1 . . 1 . . . . . . . . 3394 1 182 . 1 1 25 25 SER HB3 H 1 4.1 . . 1 . . . . . . . . 3394 1 183 . 1 1 26 26 THR H H 1 8.39 . . 1 . . . . . . . . 3394 1 184 . 1 1 26 26 THR HA H 1 4 . . 1 . . . . . . . . 3394 1 185 . 1 1 26 26 THR HB H 1 4.36 . . 1 . . . . . . . . 3394 1 186 . 1 1 26 26 THR HG21 H 1 1.25 . . 1 . . . . . . . . 3394 1 187 . 1 1 26 26 THR HG22 H 1 1.25 . . 1 . . . . . . . . 3394 1 188 . 1 1 26 26 THR HG23 H 1 1.25 . . 1 . . . . . . . . 3394 1 189 . 1 1 27 27 ALA H H 1 8.57 . . 1 . . . . . . . . 3394 1 190 . 1 1 27 27 ALA HA H 1 3.96 . . 1 . . . . . . . . 3394 1 191 . 1 1 27 27 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 3394 1 192 . 1 1 27 27 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 3394 1 193 . 1 1 27 27 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 3394 1 194 . 1 1 28 28 ASN H H 1 8.08 . . 1 . . . . . . . . 3394 1 195 . 1 1 28 28 ASN HA H 1 4.45 . . 1 . . . . . . . . 3394 1 196 . 1 1 28 28 ASN HB2 H 1 2.95 . . 1 . . . . . . . . 3394 1 197 . 1 1 28 28 ASN HB3 H 1 2.95 . . 1 . . . . . . . . 3394 1 198 . 1 1 28 28 ASN HD21 H 1 7.63 . . 2 . . . . . . . . 3394 1 199 . 1 1 28 28 ASN HD22 H 1 6.89 . . 2 . . . . . . . . 3394 1 200 . 1 1 29 29 MET H H 1 8.07 . . 1 . . . . . . . . 3394 1 201 . 1 1 29 29 MET HA H 1 4.23 . . 1 . . . . . . . . 3394 1 202 . 1 1 29 29 MET HB2 H 1 2.32 . . 1 . . . . . . . . 3394 1 203 . 1 1 29 29 MET HB3 H 1 2.32 . . 1 . . . . . . . . 3394 1 204 . 1 1 29 29 MET HG2 H 1 2.8 . . 2 . . . . . . . . 3394 1 205 . 1 1 29 29 MET HG3 H 1 2.61 . . 2 . . . . . . . . 3394 1 206 . 1 1 30 30 LEU H H 1 8.43 . . 1 . . . . . . . . 3394 1 207 . 1 1 30 30 LEU HA H 1 4.13 . . 1 . . . . . . . . 3394 1 208 . 1 1 30 30 LEU HB2 H 1 2.05 . . 2 . . . . . . . . 3394 1 209 . 1 1 30 30 LEU HB3 H 1 1.3 . . 2 . . . . . . . . 3394 1 210 . 1 1 30 30 LEU HG H 1 1.92 . . 1 . . . . . . . . 3394 1 211 . 1 1 30 30 LEU HD11 H 1 .93 . . 2 . . . . . . . . 3394 1 212 . 1 1 30 30 LEU HD12 H 1 .93 . . 2 . . . . . . . . 3394 1 213 . 1 1 30 30 LEU HD13 H 1 .93 . . 2 . . . . . . . . 3394 1 214 . 1 1 30 30 LEU HD21 H 1 .9 . . 2 . . . . . . . . 3394 1 215 . 1 1 30 30 LEU HD22 H 1 .9 . . 2 . . . . . . . . 3394 1 216 . 1 1 30 30 LEU HD23 H 1 .9 . . 2 . . . . . . . . 3394 1 217 . 1 1 31 31 ARG H H 1 8.62 . . 1 . . . . . . . . 3394 1 218 . 1 1 31 31 ARG HA H 1 3.87 . . 1 . . . . . . . . 3394 1 219 . 1 1 31 31 ARG HB2 H 1 2.05 . . 2 . . . . . . . . 3394 1 220 . 1 1 31 31 ARG HB3 H 1 1.92 . . 2 . . . . . . . . 3394 1 221 . 1 1 31 31 ARG HG2 H 1 1.65 . . 1 . . . . . . . . 3394 1 222 . 1 1 31 31 ARG HG3 H 1 1.65 . . 1 . . . . . . . . 3394 1 223 . 1 1 31 31 ARG HD2 H 1 3.24 . . 1 . . . . . . . . 3394 1 224 . 1 1 31 31 ARG HD3 H 1 3.24 . . 1 . . . . . . . . 3394 1 225 . 1 1 31 31 ARG HE H 1 7.29 . . 1 . . . . . . . . 3394 1 226 . 1 1 32 32 GLU H H 1 7.74 . . 1 . . . . . . . . 3394 1 227 . 1 1 32 32 GLU HA H 1 4.2 . . 1 . . . . . . . . 3394 1 228 . 1 1 32 32 GLU HB2 H 1 2.31 . . 1 . . . . . . . . 3394 1 229 . 1 1 32 32 GLU HB3 H 1 2.31 . . 1 . . . . . . . . 3394 1 230 . 1 1 32 32 GLU HG2 H 1 2.63 . . 2 . . . . . . . . 3394 1 231 . 1 1 32 32 GLU HG3 H 1 2.51 . . 2 . . . . . . . . 3394 1 232 . 1 1 33 33 GLN H H 1 7.98 . . 1 . . . . . . . . 3394 1 233 . 1 1 33 33 GLN HA H 1 4.1 . . 1 . . . . . . . . 3394 1 234 . 1 1 33 33 GLN HB2 H 1 2.15 . . 1 . . . . . . . . 3394 1 235 . 1 1 33 33 GLN HB3 H 1 2.15 . . 1 . . . . . . . . 3394 1 236 . 1 1 33 33 GLN HG2 H 1 2.35 . . 1 . . . . . . . . 3394 1 237 . 1 1 33 33 GLN HG3 H 1 2.35 . . 1 . . . . . . . . 3394 1 238 . 1 1 33 33 GLN HE21 H 1 7.17 . . 2 . . . . . . . . 3394 1 239 . 1 1 33 33 GLN HE22 H 1 6.6 . . 2 . . . . . . . . 3394 1 240 . 1 1 34 34 VAL H H 1 8.55 . . 1 . . . . . . . . 3394 1 241 . 1 1 34 34 VAL HA H 1 3.42 . . 1 . . . . . . . . 3394 1 242 . 1 1 34 34 VAL HB H 1 2.15 . . 1 . . . . . . . . 3394 1 243 . 1 1 34 34 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 3394 1 244 . 1 1 34 34 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 3394 1 245 . 1 1 34 34 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 3394 1 246 . 1 1 34 34 VAL HG21 H 1 .88 . . 2 . . . . . . . . 3394 1 247 . 1 1 34 34 VAL HG22 H 1 .88 . . 2 . . . . . . . . 3394 1 248 . 1 1 34 34 VAL HG23 H 1 .88 . . 2 . . . . . . . . 3394 1 249 . 1 1 35 35 ALA H H 1 7.7 . . 1 . . . . . . . . 3394 1 250 . 1 1 35 35 ALA HA H 1 4.02 . . 1 . . . . . . . . 3394 1 251 . 1 1 35 35 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 3394 1 252 . 1 1 35 35 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 3394 1 253 . 1 1 35 35 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 3394 1 254 . 1 1 36 36 GLN H H 1 7.96 . . 1 . . . . . . . . 3394 1 255 . 1 1 36 36 GLN HA H 1 4.08 . . 1 . . . . . . . . 3394 1 256 . 1 1 36 36 GLN HB2 H 1 2.23 . . 1 . . . . . . . . 3394 1 257 . 1 1 36 36 GLN HB3 H 1 2.23 . . 1 . . . . . . . . 3394 1 258 . 1 1 36 36 GLN HG2 H 1 2.62 . . 2 . . . . . . . . 3394 1 259 . 1 1 36 36 GLN HG3 H 1 2.41 . . 2 . . . . . . . . 3394 1 260 . 1 1 36 36 GLN HE21 H 1 7.34 . . 2 . . . . . . . . 3394 1 261 . 1 1 36 36 GLN HE22 H 1 6.76 . . 2 . . . . . . . . 3394 1 262 . 1 1 37 37 LEU H H 1 8.33 . . 1 . . . . . . . . 3394 1 263 . 1 1 37 37 LEU HA H 1 4.07 . . 1 . . . . . . . . 3394 1 264 . 1 1 37 37 LEU HB2 H 1 2.02 . . 2 . . . . . . . . 3394 1 265 . 1 1 37 37 LEU HB3 H 1 1.34 . . 2 . . . . . . . . 3394 1 266 . 1 1 37 37 LEU HG H 1 1.89 . . 1 . . . . . . . . 3394 1 267 . 1 1 37 37 LEU HD11 H 1 .95 . . 2 . . . . . . . . 3394 1 268 . 1 1 37 37 LEU HD12 H 1 .95 . . 2 . . . . . . . . 3394 1 269 . 1 1 37 37 LEU HD13 H 1 .95 . . 2 . . . . . . . . 3394 1 270 . 1 1 37 37 LEU HD21 H 1 .85 . . 2 . . . . . . . . 3394 1 271 . 1 1 37 37 LEU HD22 H 1 .85 . . 2 . . . . . . . . 3394 1 272 . 1 1 37 37 LEU HD23 H 1 .85 . . 2 . . . . . . . . 3394 1 273 . 1 1 38 38 LYS H H 1 8.6 . . 1 . . . . . . . . 3394 1 274 . 1 1 38 38 LYS HA H 1 3.93 . . 1 . . . . . . . . 3394 1 275 . 1 1 38 38 LYS HB2 H 1 1.87 . . 1 . . . . . . . . 3394 1 276 . 1 1 38 38 LYS HB3 H 1 1.87 . . 1 . . . . . . . . 3394 1 277 . 1 1 38 38 LYS HG2 H 1 1.36 . . 1 . . . . . . . . 3394 1 278 . 1 1 38 38 LYS HG3 H 1 1.36 . . 1 . . . . . . . . 3394 1 279 . 1 1 38 38 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 3394 1 280 . 1 1 38 38 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 3394 1 281 . 1 1 38 38 LYS HE2 H 1 2.86 . . 1 . . . . . . . . 3394 1 282 . 1 1 38 38 LYS HE3 H 1 2.86 . . 1 . . . . . . . . 3394 1 283 . 1 1 38 38 LYS HZ1 H 1 7.55 . . 1 . . . . . . . . 3394 1 284 . 1 1 38 38 LYS HZ2 H 1 7.55 . . 1 . . . . . . . . 3394 1 285 . 1 1 38 38 LYS HZ3 H 1 7.55 . . 1 . . . . . . . . 3394 1 286 . 1 1 39 39 GLN H H 1 7.4 . . 1 . . . . . . . . 3394 1 287 . 1 1 39 39 GLN HA H 1 4.13 . . 1 . . . . . . . . 3394 1 288 . 1 1 39 39 GLN HB2 H 1 2.18 . . 1 . . . . . . . . 3394 1 289 . 1 1 39 39 GLN HB3 H 1 2.18 . . 1 . . . . . . . . 3394 1 290 . 1 1 39 39 GLN HG2 H 1 2.54 . . 2 . . . . . . . . 3394 1 291 . 1 1 39 39 GLN HG3 H 1 2.43 . . 2 . . . . . . . . 3394 1 292 . 1 1 39 39 GLN HE21 H 1 7.36 . . 2 . . . . . . . . 3394 1 293 . 1 1 39 39 GLN HE22 H 1 6.78 . . 2 . . . . . . . . 3394 1 294 . 1 1 40 40 LYS H H 1 7.63 . . 1 . . . . . . . . 3394 1 295 . 1 1 40 40 LYS HA H 1 4.25 . . 1 . . . . . . . . 3394 1 296 . 1 1 40 40 LYS HB2 H 1 1.98 . . 1 . . . . . . . . 3394 1 297 . 1 1 40 40 LYS HB3 H 1 1.98 . . 1 . . . . . . . . 3394 1 298 . 1 1 40 40 LYS HG2 H 1 1.59 . . 2 . . . . . . . . 3394 1 299 . 1 1 40 40 LYS HG3 H 1 1.5 . . 2 . . . . . . . . 3394 1 300 . 1 1 40 40 LYS HD2 H 1 1.69 . . 1 . . . . . . . . 3394 1 301 . 1 1 40 40 LYS HD3 H 1 1.69 . . 1 . . . . . . . . 3394 1 302 . 1 1 40 40 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 3394 1 303 . 1 1 40 40 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 3394 1 304 . 1 1 40 40 LYS HZ1 H 1 7.56 . . 1 . . . . . . . . 3394 1 305 . 1 1 40 40 LYS HZ2 H 1 7.56 . . 1 . . . . . . . . 3394 1 306 . 1 1 40 40 LYS HZ3 H 1 7.56 . . 1 . . . . . . . . 3394 1 307 . 1 1 41 41 VAL H H 1 7.73 . . 1 . . . . . . . . 3394 1 308 . 1 1 41 41 VAL HA H 1 3.99 . . 1 . . . . . . . . 3394 1 309 . 1 1 41 41 VAL HB H 1 2.13 . . 1 . . . . . . . . 3394 1 310 . 1 1 41 41 VAL HG11 H 1 .98 . . 2 . . . . . . . . 3394 1 311 . 1 1 41 41 VAL HG12 H 1 .98 . . 2 . . . . . . . . 3394 1 312 . 1 1 41 41 VAL HG13 H 1 .98 . . 2 . . . . . . . . 3394 1 313 . 1 1 41 41 VAL HG21 H 1 .92 . . 2 . . . . . . . . 3394 1 314 . 1 1 41 41 VAL HG22 H 1 .92 . . 2 . . . . . . . . 3394 1 315 . 1 1 41 41 VAL HG23 H 1 .92 . . 2 . . . . . . . . 3394 1 316 . 1 1 42 42 MET H H 1 7.94 . . 1 . . . . . . . . 3394 1 317 . 1 1 42 42 MET HA H 1 4.4 . . 1 . . . . . . . . 3394 1 318 . 1 1 42 42 MET HB2 H 1 2.01 . . 1 . . . . . . . . 3394 1 319 . 1 1 42 42 MET HB3 H 1 2.01 . . 1 . . . . . . . . 3394 1 320 . 1 1 42 42 MET HG2 H 1 2.58 . . 2 . . . . . . . . 3394 1 321 . 1 1 42 42 MET HG3 H 1 2.52 . . 2 . . . . . . . . 3394 1 322 . 1 1 43 43 ASN H H 1 8.02 . . 1 . . . . . . . . 3394 1 323 . 1 1 43 43 ASN HA H 1 4.71 . . 1 . . . . . . . . 3394 1 324 . 1 1 43 43 ASN HB2 H 1 2.81 . . 2 . . . . . . . . 3394 1 325 . 1 1 43 43 ASN HB3 H 1 2.67 . . 2 . . . . . . . . 3394 1 326 . 1 1 43 43 ASN HD21 H 1 7.46 . . 2 . . . . . . . . 3394 1 327 . 1 1 43 43 ASN HD22 H 1 6.79 . . 2 . . . . . . . . 3394 1 328 . 1 1 44 44 TYR H H 1 7.67 . . 1 . . . . . . . . 3394 1 329 . 1 1 44 44 TYR HA H 1 4.46 . . 1 . . . . . . . . 3394 1 330 . 1 1 44 44 TYR HB2 H 1 3.07 . . 2 . . . . . . . . 3394 1 331 . 1 1 44 44 TYR HB3 H 1 2.94 . . 2 . . . . . . . . 3394 1 332 . 1 1 44 44 TYR HD1 H 1 7.09 . . 1 . . . . . . . . 3394 1 333 . 1 1 44 44 TYR HD2 H 1 7.09 . . 1 . . . . . . . . 3394 1 334 . 1 1 44 44 TYR HE1 H 1 6.81 . . 1 . . . . . . . . 3394 1 335 . 1 1 44 44 TYR HE2 H 1 6.81 . . 1 . . . . . . . . 3394 1 stop_ save_