data_16894 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16894 _Entry.Title ; MDM4 binds ligands via an induced fit mechanism in which disordered regions become structured ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-22 _Entry.Accession_date 2010-04-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Maria Sanchez . C. . 16894 2 Jonathan Renshaw . G. . 16894 3 Gareth Davies . O. . 16894 4 Paul Barlow . N. . 16894 5 Martin Vogtherr . . . 16894 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16894 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 250 16894 '15N chemical shifts' 80 16894 '1H chemical shifts' 80 16894 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 2 . . 2010-07-27 2010-04-22 update BMRB 'Complete entry citation' 16894 1 . . 2010-06-16 2010-04-22 original author 'original release' 16894 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16893 'MDM4 N-terminal domain' 16894 BMRB 16900 'MDM4-p53 complex' 16894 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16894 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20515689 _Citation.Full_citation . _Citation.Title 'MDM4 binds ligands via a mechanism in which disordered regions become structured.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 584 _Citation.Journal_issue 14 _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 3035 _Citation.Page_last 3041 _Citation.Year 2010 _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 Maria Sanchez . C. . 16894 1 2 Jonathan Renshaw . G. . 16894 1 3 Gareth Davies . . . 16894 1 4 Paul Barlow . N. . 16894 1 5 Martin Vogtherr . . . 16894 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16894 _Assembly.ID 1 _Assembly.Name 'MDM4-nutlin3 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _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 MDM4 1 $MDM4_N-terminal_domain A . yes native no no . . . 16894 1 2 nutlin-3 2 $IMY B . no native no no . . . 16894 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MDM4_N-terminal_domain _Entity.Sf_category entity _Entity.Sf_framecode MDM4_N-terminal_domain _Entity.Entry_ID 16894 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MDM4_N-terminal_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 ; GSHMDSASRISPGQINQVRP KLPLLKILHAAGAQGEMFTV KEVMHYLGQYIMVKQLYDQQ EQHMVYCGGDLLGELLGRQS FSVKDPSPLYDMLRKNLVTL AT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation C17S _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 16893 . "MDM4 N-terminal domain" . . . . . 100.00 102 100.00 100.00 1.34e-67 . . . . 16894 1 2 no BMRB 16900 . MDM4_N-terminal_domain . . . . . 100.00 102 100.00 100.00 1.34e-67 . . . . 16894 1 3 no PDB 2VYR . "Structure Of Human Mdm4 N-terminal Domain Bound To A Single Domain Antibody" . . . . . 94.12 101 98.96 98.96 3.92e-62 . . . . 16894 1 4 no PDB 3DAB . "Structure Of The Human Mdmx Protein Bound To The P53 Tumor Suppressor Transactivation Domain" . . . . . 87.25 90 100.00 100.00 4.49e-57 . . . . 16894 1 5 no PDB 3FDO . "Structure Of Human Mdmx In Complex With High Affinity Peptide" . . . . . 87.25 90 100.00 100.00 4.49e-57 . . . . 16894 1 6 no PDB 3FE7 . "Crystal Structure Of Hdmx Bound To The P53-Peptidomimetic Ac-Phe-Met-Aib-Pmp-Trp-Glu-Ac3c-Leu-Nh2 At 1.35a" . . . . . 96.08 100 100.00 100.00 4.49e-64 . . . . 16894 1 7 no PDB 3FEA . "Crystal Structure Of Hdmx Bound To The P53-Peptidomimetic Ac-Phe-Met-Aib-Pmp-6-Cl-Trp-Glu-Ac3c-Leu-Nh2 At 1.33a" . . . . . 96.08 100 100.00 100.00 4.49e-64 . . . . 16894 1 8 no PDB 3JZO . "Human Mdmx Liganded With A 12mer Peptide (Pdi)" . . . . . 87.25 89 100.00 100.00 4.12e-57 . . . . 16894 1 9 no PDB 3JZP . "Human Mdmx Liganded With A 12mer Peptide Inhibitor (Pdi6w)" . . . . . 87.25 89 100.00 100.00 4.12e-57 . . . . 16894 1 10 no PDB 3JZQ . "Human Mdmx Liganded With A 12mer Peptide Inhibitor (Pdiq)" . . . . . 87.25 89 100.00 100.00 4.12e-57 . . . . 16894 1 11 no PDB 3LBJ . "Structure Of Human Mdmx Protein In Complex With A Small Molecule Inhibitor" . . . . . 87.25 90 100.00 100.00 4.39e-57 . . . . 16894 1 12 no PDB 3U15 . "Structure Of Hdmx With Dimer Inducing Indolyl Hydantoin Ro-2443" . . . . . 96.08 100 100.00 100.00 4.49e-64 . . . . 16894 1 13 no PDB 4RXZ . "Crystal Structure Of Mdmx Phosporylated Tyr99 In Complex With A 12-mer Peptide" . . . . . 83.33 85 98.82 98.82 5.29e-53 . . . . 16894 1 14 no DBJ BAD96948 . "mouse double minute 4 homolog [Homo sapiens]" . . . . . 99.02 490 97.03 97.03 1.37e-62 . . . . 16894 1 15 no DBJ BAG64634 . "unnamed protein product [Homo sapiens]" . . . . . 99.02 127 97.03 97.03 2.83e-64 . . . . 16894 1 16 no DBJ BAG65468 . "unnamed protein product [Homo sapiens]" . . . . . 99.02 140 97.03 97.03 4.22e-64 . . . . 16894 1 17 no DBJ BAK62829 . "Mdm4 protein [Pan troglodytes]" . . . . . 99.02 490 97.03 97.03 1.37e-62 . . . . 16894 1 18 no EMBL CAE45961 . "hypothetical protein [Homo sapiens]" . . . . . 99.02 153 97.03 97.03 7.98e-64 . . . . 16894 1 19 no EMBL CAH18300 . "hypothetical protein [Homo sapiens]" . . . . . 99.02 140 97.03 97.03 4.22e-64 . . . . 16894 1 20 no GB AAH67299 . "Mdm4 p53 binding protein homolog (mouse) [Homo sapiens]" . . . . . 99.02 490 97.03 97.03 1.37e-62 . . . . 16894 1 21 no GB AAI05107 . "MDM4 protein [Homo sapiens]" . . . . . 99.02 440 97.03 97.03 8.12e-63 . . . . 16894 1 22 no GB AAO13494 . "Mdm4, transformed 3T3 cell double minute 4, p53 binding protein (mouse) [Homo sapiens]" . . . . . 99.02 490 97.03 97.03 1.37e-62 . . . . 16894 1 23 no GB AGJ70143 . "Mdm4 p53 binding protein transcript variant B [Homo sapiens]" . . . . . 99.02 172 97.03 97.03 1.89e-64 . . . . 16894 1 24 no GB AGZ93683 . "MDM4 protein variant G [Homo sapiens]" . . . . . 99.02 140 97.03 97.03 4.22e-64 . . . . 16894 1 25 no REF NP_001191100 . "protein Mdm4 isoform 2 [Homo sapiens]" . . . . . 99.02 440 97.03 97.03 8.12e-63 . . . . 16894 1 26 no REF NP_001265445 . "protein Mdm4 isoform 4 [Homo sapiens]" . . . . . 99.02 140 97.03 97.03 4.22e-64 . . . . 16894 1 27 no REF NP_001265447 . "protein Mdm4 isoform 6 [Homo sapiens]" . . . . . 99.02 116 97.03 97.03 2.82e-64 . . . . 16894 1 28 no REF NP_001267305 . "protein Mdm4 [Pan troglodytes]" . . . . . 99.02 490 97.03 97.03 1.37e-62 . . . . 16894 1 29 no REF NP_002384 . "protein Mdm4 isoform 1 [Homo sapiens]" . . . . . 99.02 490 97.03 97.03 1.37e-62 . . . . 16894 1 30 no SP O15151 . "RecName: Full=Protein Mdm4; AltName: Full=Double minute 4 protein; AltName: Full=Mdm2-like p53-binding protein; AltName: Full=P" . . . . . 99.02 490 97.03 97.03 1.37e-62 . . . . 16894 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 10 GLY . 16894 1 2 11 SER . 16894 1 3 12 HIS . 16894 1 4 13 MET . 16894 1 5 14 ASP . 16894 1 6 15 SER . 16894 1 7 16 ALA . 16894 1 8 17 SER . 16894 1 9 18 ARG . 16894 1 10 19 ILE . 16894 1 11 20 SER . 16894 1 12 21 PRO . 16894 1 13 22 GLY . 16894 1 14 23 GLN . 16894 1 15 24 ILE . 16894 1 16 25 ASN . 16894 1 17 26 GLN . 16894 1 18 27 VAL . 16894 1 19 28 ARG . 16894 1 20 29 PRO . 16894 1 21 30 LYS . 16894 1 22 31 LEU . 16894 1 23 32 PRO . 16894 1 24 33 LEU . 16894 1 25 34 LEU . 16894 1 26 35 LYS . 16894 1 27 36 ILE . 16894 1 28 37 LEU . 16894 1 29 38 HIS . 16894 1 30 39 ALA . 16894 1 31 40 ALA . 16894 1 32 41 GLY . 16894 1 33 42 ALA . 16894 1 34 43 GLN . 16894 1 35 44 GLY . 16894 1 36 45 GLU . 16894 1 37 46 MET . 16894 1 38 47 PHE . 16894 1 39 48 THR . 16894 1 40 49 VAL . 16894 1 41 50 LYS . 16894 1 42 51 GLU . 16894 1 43 52 VAL . 16894 1 44 53 MET . 16894 1 45 54 HIS . 16894 1 46 55 TYR . 16894 1 47 56 LEU . 16894 1 48 57 GLY . 16894 1 49 58 GLN . 16894 1 50 59 TYR . 16894 1 51 60 ILE . 16894 1 52 61 MET . 16894 1 53 62 VAL . 16894 1 54 63 LYS . 16894 1 55 64 GLN . 16894 1 56 65 LEU . 16894 1 57 66 TYR . 16894 1 58 67 ASP . 16894 1 59 68 GLN . 16894 1 60 69 GLN . 16894 1 61 70 GLU . 16894 1 62 71 GLN . 16894 1 63 72 HIS . 16894 1 64 73 MET . 16894 1 65 74 VAL . 16894 1 66 75 TYR . 16894 1 67 76 CYS . 16894 1 68 77 GLY . 16894 1 69 78 GLY . 16894 1 70 79 ASP . 16894 1 71 80 LEU . 16894 1 72 81 LEU . 16894 1 73 82 GLY . 16894 1 74 83 GLU . 16894 1 75 84 LEU . 16894 1 76 85 LEU . 16894 1 77 86 GLY . 16894 1 78 87 ARG . 16894 1 79 88 GLN . 16894 1 80 89 SER . 16894 1 81 90 PHE . 16894 1 82 91 SER . 16894 1 83 92 VAL . 16894 1 84 93 LYS . 16894 1 85 94 ASP . 16894 1 86 95 PRO . 16894 1 87 96 SER . 16894 1 88 97 PRO . 16894 1 89 98 LEU . 16894 1 90 99 TYR . 16894 1 91 100 ASP . 16894 1 92 101 MET . 16894 1 93 102 LEU . 16894 1 94 103 ARG . 16894 1 95 104 LYS . 16894 1 96 105 ASN . 16894 1 97 106 LEU . 16894 1 98 107 VAL . 16894 1 99 108 THR . 16894 1 100 109 LEU . 16894 1 101 110 ALA . 16894 1 102 111 THR . 16894 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 . GLY 1 1 16894 1 . SER 2 2 16894 1 . HIS 3 3 16894 1 . MET 4 4 16894 1 . ASP 5 5 16894 1 . SER 6 6 16894 1 . ALA 7 7 16894 1 . SER 8 8 16894 1 . ARG 9 9 16894 1 . ILE 10 10 16894 1 . SER 11 11 16894 1 . PRO 12 12 16894 1 . GLY 13 13 16894 1 . GLN 14 14 16894 1 . ILE 15 15 16894 1 . ASN 16 16 16894 1 . GLN 17 17 16894 1 . VAL 18 18 16894 1 . ARG 19 19 16894 1 . PRO 20 20 16894 1 . LYS 21 21 16894 1 . LEU 22 22 16894 1 . PRO 23 23 16894 1 . LEU 24 24 16894 1 . LEU 25 25 16894 1 . LYS 26 26 16894 1 . ILE 27 27 16894 1 . LEU 28 28 16894 1 . HIS 29 29 16894 1 . ALA 30 30 16894 1 . ALA 31 31 16894 1 . GLY 32 32 16894 1 . ALA 33 33 16894 1 . GLN 34 34 16894 1 . GLY 35 35 16894 1 . GLU 36 36 16894 1 . MET 37 37 16894 1 . PHE 38 38 16894 1 . THR 39 39 16894 1 . VAL 40 40 16894 1 . LYS 41 41 16894 1 . GLU 42 42 16894 1 . VAL 43 43 16894 1 . MET 44 44 16894 1 . HIS 45 45 16894 1 . TYR 46 46 16894 1 . LEU 47 47 16894 1 . GLY 48 48 16894 1 . GLN 49 49 16894 1 . TYR 50 50 16894 1 . ILE 51 51 16894 1 . MET 52 52 16894 1 . VAL 53 53 16894 1 . LYS 54 54 16894 1 . GLN 55 55 16894 1 . LEU 56 56 16894 1 . TYR 57 57 16894 1 . ASP 58 58 16894 1 . GLN 59 59 16894 1 . GLN 60 60 16894 1 . GLU 61 61 16894 1 . GLN 62 62 16894 1 . HIS 63 63 16894 1 . MET 64 64 16894 1 . VAL 65 65 16894 1 . TYR 66 66 16894 1 . CYS 67 67 16894 1 . GLY 68 68 16894 1 . GLY 69 69 16894 1 . ASP 70 70 16894 1 . LEU 71 71 16894 1 . LEU 72 72 16894 1 . GLY 73 73 16894 1 . GLU 74 74 16894 1 . LEU 75 75 16894 1 . LEU 76 76 16894 1 . GLY 77 77 16894 1 . ARG 78 78 16894 1 . GLN 79 79 16894 1 . SER 80 80 16894 1 . PHE 81 81 16894 1 . SER 82 82 16894 1 . VAL 83 83 16894 1 . LYS 84 84 16894 1 . ASP 85 85 16894 1 . PRO 86 86 16894 1 . SER 87 87 16894 1 . PRO 88 88 16894 1 . LEU 89 89 16894 1 . TYR 90 90 16894 1 . ASP 91 91 16894 1 . MET 92 92 16894 1 . LEU 93 93 16894 1 . ARG 94 94 16894 1 . LYS 95 95 16894 1 . ASN 96 96 16894 1 . LEU 97 97 16894 1 . VAL 98 98 16894 1 . THR 99 99 16894 1 . LEU 100 100 16894 1 . ALA 101 101 16894 1 . THR 102 102 16894 1 stop_ save_ save_IMY _Entity.Sf_category entity _Entity.Sf_framecode IMY _Entity.Entry_ID 16894 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name IMY _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID IMY _Entity.Nonpolymer_comp_label $chem_comp_IMY _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . IMY . 16894 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16894 _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 $MDM4_N-terminal_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16894 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 16894 _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 $MDM4_N-terminal_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET28b . . . . . . 16894 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IMY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IMY _Chem_comp.Entry_ID 16894 _Chem_comp.ID IMY _Chem_comp.Provenance . _Chem_comp.Name 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code IMY _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IMY _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C30 H32 Cl2 N4 O3' _Chem_comp.Formula_weight 567.506 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:42:45 2009 ; _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)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC SMILES 'OpenEye OEToolkits' 1.5.0 16894 IMY CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16894 IMY COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5 SMILES_CANONICAL CACTVS 3.341 16894 IMY COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5 SMILES CACTVS 3.341 16894 IMY InChI=1/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1 InChI InChI 1.02b 16894 IMY O=C(N2C(=NC(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)N5CCNCC5 SMILES ACDLabs 10.04 16894 IMY ZXIPEZDMQNYFOO-WUFINQPMBW InChIKey InChI 1.02b 16894 IMY 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 1-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(1-methylethoxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazine 'SYSTEMATIC NAME' ACDLabs 10.04 16894 IMY [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-yl-methanone 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16894 IMY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . . . . . . . 0.685 . -11.077 . -5.302 . 3.992 -0.948 2.521 . . 16894 IMY C13 . C13 . . C . . N 0 . . . . . . . . . . -0.382 . -8.581 . -3.285 . 5.380 -2.768 0.248 . . 16894 IMY C14 . C14 . . C . . N 0 . . . . . . . . . . -0.435 . -7.220 . -2.999 . 6.022 -3.052 -0.953 . . 16894 IMY C15 . C15 . . C . . N 0 . . . . . . . . . . -1.413 . -6.710 . -2.155 . 6.791 -4.210 -1.069 . . 16894 IMY C16 . C16 . . C . . N 0 . . . . . . . . . . -2.352 . -7.563 . -1.589 . 6.913 -5.078 0.017 . . 16894 IMY C17 . C17 . . C . . N 0 . . . . . . . . . . -2.310 . -8.923 . -1.867 . 6.266 -4.788 1.218 . . 16894 IMY C18 . C18 . . C . . N 0 . . . . . . . . . . -1.329 . -9.427 . -2.711 . 5.497 -3.629 1.334 . . 16894 IMY C19 . C19 . . C . . N 0 . . . . . . . . . . -0.791 . -8.147 . -6.129 . 6.747 -0.138 0.462 . . 16894 IMY C2 . C2 . . C . . N 0 . . . . . . . . . . . . . . . . 2.347 -2.408 1.149 . . 16894 IMY C20 . C20 . . C . . N 0 . . . . . . . . . . -0.709 . -6.972 . -6.869 . 7.741 -0.674 1.282 . . 16894 IMY C21 . C21 . . C . . N 0 . . . . . . . . . . -1.858 . -6.279 . -7.225 . 9.082 -0.574 0.910 . . 16894 IMY C22 . C22 . . C . . N 0 . . . . . . . . . . -3.104 . -6.758 . -6.840 . 9.430 0.061 -0.282 . . 16894 IMY C23 . C23 . . C . . N 0 . . . . . . . . . . -3.196 . -7.931 . -6.100 . 8.437 0.597 -1.102 . . 16894 IMY C24 . C24 . . C . . N 0 . . . . . . . . . . -2.043 . -8.620 . -5.748 . 7.096 0.498 -0.731 . . 16894 IMY C25 . C25 . . C . . N 0 . . . . . . . . . . 0.239 . -13.011 . -6.705 . 2.407 -0.285 4.303 . . 16894 IMY C26 . C26 . . C . . N 0 . . . . . . . . . . 0.300 . -14.377 . -6.951 . 1.839 -0.462 5.565 . . 16894 IMY C27 . C27 . . C . . N 0 . . . . . . . . . . 0.891 . -15.242 . -5.998 . 2.269 -1.507 6.383 . . 16894 IMY C28 . C28 . . C . . N 0 . . . . . . . . . . 1.416 . -14.709 . -4.796 . 3.266 -2.376 5.939 . . 16894 IMY C29 . C29 . . C . . N 0 . . . . . . . . . . 1.345 . -13.317 . -4.557 . 3.834 -2.199 4.677 . . 16894 IMY C3 . C3 . . C . . S 0 . . . . . . . . . . 0.701 . -9.135 . -4.218 . 4.542 -1.503 0.374 . . 16894 IMY C30 . C30 . . C . . N 0 . . . . . . . . . . -0.333 . -17.153 . -6.134 . 2.200 -2.768 8.398 . . 16894 IMY C31 . C31 . . C . . N 0 . . . . . . . . . . 0.828 . -12.750 . -2.404 . 5.637 -3.632 5.269 . . 16894 IMY C32 . C32 . . C . . N 0 . . . . . . . . . . 0.604 . -14.139 . -1.823 . 5.474 -5.144 5.251 . . 16894 IMY C33 . C33 . . C . . N 0 . . . . . . . . . . 1.226 . -11.766 . -1.314 . 7.080 -3.215 5.027 . . 16894 IMY C34 . C34 . . C . . N 0 . . . . . . . . . . 0.751 . -12.468 . -5.525 . 3.407 -1.153 3.854 . . 16894 IMY C4 . C4 . . C . . R 0 . . . . . . . . . . 0.481 . -8.905 . -5.735 . 5.294 -0.246 0.864 . . 16894 IMY C5 . C5 . . C . . N 0 . . . . . . . . . . . . . . . . 0.019 -2.929 1.836 . . 16894 IMY C6 . C6 . . C . . N 0 . . . . . . . . . . . . . . . . -1.148 -2.051 1.392 . . 16894 IMY C7 . C7 . . C . . N 0 . . . . . . . . . . . . . . . . -0.097 -0.113 2.378 . . 16894 IMY C8 . C8 . . C . . N 0 . . . . . . . . . . . . . . . . 1.099 -0.956 2.827 . . 16894 IMY CL16 . CL16 . . CL . . N 0 . . . . . . . . . . -3.587 . -6.925 . -0.526 . 7.860 -6.508 -0.126 . . 16894 IMY CL22 . CL22 . . CL . . N 0 . . . . . . . . . . -4.553 . -5.885 . -7.282 . 11.084 0.185 -0.740 . . 16894 IMY H14 . H14 . . H . . N 0 . . . . . . . . . . 0.292 . -6.553 . -3.438 . 5.933 -2.382 -1.804 . . 16894 IMY H15 . H15 . . H . . N 0 . . . . . . . . . . -1.443 . -5.652 . -1.939 . 7.290 -4.424 -2.011 . . 16894 IMY H17 . H17 . . H . . N 0 . . . . . . . . . . -3.039 . -9.588 . -1.428 . 6.352 -5.455 2.072 . . 16894 IMY H18 . H18 . . H . . N 0 . . . . . . . . . . -1.300 . -10.485 . -2.925 . 4.997 -3.411 2.273 . . 16894 IMY H20 . H20 . . H . . N 0 . . . . . . . . . . 0.258 . -6.595 . -7.169 . 7.480 -1.170 2.212 . . 16894 IMY H21 . H21 . . H . . N 0 . . . . . . . . . . -1.783 . -5.368 . -7.801 . 9.845 -0.996 1.559 . . 16894 IMY H23 . H23 . . H . . N 0 . . . . . . . . . . -4.163 . -8.306 . -5.799 . 8.693 1.095 -2.034 . . 16894 IMY H24 . H24 . . H . . N 0 . . . . . . . . . . -2.119 . -9.531 . -5.173 . 6.330 0.918 -1.376 . . 16894 IMY H25 . H25 . . H . . N 0 . . . . . . . . . . -0.212 . -12.359 . -7.438 . 2.065 0.533 3.675 . . 16894 IMY H26 . H26 . . H . . N 0 . . . . . . . . . . -0.103 . -14.779 . -7.869 . 1.063 0.218 5.905 . . 16894 IMY H28 . H28 . . H . . N 0 . . . . . . . . . . 1.869 . -15.363 . -4.065 . 3.600 -3.190 6.577 . . 16894 IMY H3 . H3 . . H . . N 0 . . . . . . . . . . 1.594 . -8.574 . -3.905 . 4.087 -1.332 -0.609 . . 16894 IMY H30 . H30 . . H . . N 0 . . . . . . . . . . -0.585 . -17.301 . -5.074 . 3.284 -2.682 8.511 . . 16894 IMY H301 . H301 . . H . . N 0 . . . . . . . . . . -1.070 . -16.479 . -6.595 . 1.949 -3.712 7.908 . . 16894 IMY H302 . H302 . . H . . N 0 . . . . . . . . . . -0.347 . -18.123 . -6.653 . 1.729 -2.735 9.383 . . 16894 IMY H31 . H31 . . H . . N 0 . . . . . . . . . . -0.115 . -12.411 . -2.858 . 5.301 -3.239 6.234 . . 16894 IMY H321 . H321 . . H . . N 0 . . . . . . . . . . 0.550 . -14.874 . -2.639 . 6.076 -5.618 6.032 . . 16894 IMY H322 . H322 . . H . . N 0 . . . . . . . . . . 1.438 . -14.395 . -1.154 . 4.424 -5.415 5.404 . . 16894 IMY H323 . H323 . . H . . N 0 . . . . . . . . . . -0.338 . -14.151 . -1.256 . 5.768 -5.561 4.281 . . 16894 IMY H331 . H331 . . H . . N 0 . . . . . . . . . . 1.322 . -12.298 . -0.356 . 7.744 -3.615 5.799 . . 16894 IMY H332 . H332 . . H . . N 0 . . . . . . . . . . 2.189 . -11.301 . -1.573 . 7.166 -2.123 5.023 . . 16894 IMY H333 . H333 . . H . . N 0 . . . . . . . . . . 0.455 . -10.987 . -1.224 . 7.431 -3.561 4.048 . . 16894 IMY H4 . H4 . . H . . N 0 . . . . . . . . . . 1.277 . -8.242 . -6.105 . 4.804 0.641 0.440 . . 16894 IMY H51 . H51 . . H . . N 0 . . . . . . . . . . . . . . . . -0.187 -3.373 2.818 . . 16894 IMY H52 . H52 . . H . . N 0 . . . . . . . . . . . . . . . . 0.162 -3.752 1.129 . . 16894 IMY H61 . H61 . . H . . N 0 . . . . . . . . . . . . . . . . -0.982 -1.687 0.370 . . 16894 IMY H62 . H62 . . H . . N 0 . . . . . . . . . . . . . . . . -2.067 -2.645 1.382 . . 16894 IMY H71 . H71 . . H . . N 0 . . . . . . . . . . . . . . . . -0.250 0.707 3.089 . . 16894 IMY H72 . H72 . . H . . N 0 . . . . . . . . . . . . . . . . 0.107 0.339 1.400 . . 16894 IMY H81 . H81 . . H . . N 0 . . . . . . . . . . . . . . . . 1.992 -0.328 2.795 . . 16894 IMY H82 . H82 . . H . . N 0 . . . . . . . . . . . . . . . . 0.958 -1.308 3.855 . . 16894 IMY HN3 . HN3 . . H . . N 0 . . . . . . . . . . . . . . . . -2.088 -0.331 1.969 . . 16894 IMY N1 . N1 . . N . . N 0 . . . . . . . . . . . . . . . . 1.240 -2.136 1.967 . . 16894 IMY N2 . N2 . . N . . N 0 . . . . . . . . . . 0.811 . -10.476 . -4.081 . 3.492 -1.608 1.374 . . 16894 IMY N3 . N3 . . N . . N 0 . . . . . . . . . . . . . . . . -1.321 -0.915 2.302 . . 16894 IMY N5 . N5 . . N . . N 0 . . . . . . . . . . 0.488 . -10.141 . -6.281 . 5.036 -0.194 2.333 . . 16894 IMY O1 . O1 . . O . . N 0 . . . . . . . . . . . . . . . . 2.344 -3.306 0.300 . . 16894 IMY O2 . O2 . . O . . N 0 . . . . . . . . . . 0.961 . -16.580 . -6.238 . 1.715 -1.680 7.614 . . 16894 IMY O3 . O3 . . O . . N 0 . . . . . . . . . . 1.845 . -12.796 . -3.401 . 4.807 -3.057 4.262 . . 16894 IMY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 N2 . . . . 16894 IMY 2 . DOUB C1 N5 . . . . 16894 IMY 3 . SING C1 C34 . . . . 16894 IMY 4 . SING N2 C3 . . . . 16894 IMY 5 . SING N2 C2 . . . . 16894 IMY 6 . SING C3 C4 . . . . 16894 IMY 7 . SING C3 C13 . . . . 16894 IMY 8 . SING C3 H3 . . . . 16894 IMY 9 . SING C4 N5 . . . . 16894 IMY 10 . SING C4 C19 . . . . 16894 IMY 11 . SING C4 H4 . . . . 16894 IMY 12 . SING C13 C14 . . . . 16894 IMY 13 . DOUB C13 C18 . . . . 16894 IMY 14 . DOUB C14 C15 . . . . 16894 IMY 15 . SING C14 H14 . . . . 16894 IMY 16 . SING C15 C16 . . . . 16894 IMY 17 . SING C15 H15 . . . . 16894 IMY 18 . DOUB C16 C17 . . . . 16894 IMY 19 . SING C16 CL16 . . . . 16894 IMY 20 . SING C17 C18 . . . . 16894 IMY 21 . SING C17 H17 . . . . 16894 IMY 22 . SING C18 H18 . . . . 16894 IMY 23 . SING C20 C21 . . . . 16894 IMY 24 . DOUB C20 C19 . . . . 16894 IMY 25 . SING C20 H20 . . . . 16894 IMY 26 . DOUB C21 C22 . . . . 16894 IMY 27 . SING C21 H21 . . . . 16894 IMY 28 . SING C22 C23 . . . . 16894 IMY 29 . SING C22 CL22 . . . . 16894 IMY 30 . DOUB C23 C24 . . . . 16894 IMY 31 . SING C23 H23 . . . . 16894 IMY 32 . SING C24 C19 . . . . 16894 IMY 33 . SING C24 H24 . . . . 16894 IMY 34 . DOUB C28 C29 . . . . 16894 IMY 35 . SING C28 C27 . . . . 16894 IMY 36 . SING C28 H28 . . . . 16894 IMY 37 . SING C29 C34 . . . . 16894 IMY 38 . SING C29 O3 . . . . 16894 IMY 39 . DOUB C34 C25 . . . . 16894 IMY 40 . SING C25 C26 . . . . 16894 IMY 41 . SING C25 H25 . . . . 16894 IMY 42 . DOUB C26 C27 . . . . 16894 IMY 43 . SING C26 H26 . . . . 16894 IMY 44 . SING C27 O2 . . . . 16894 IMY 45 . SING O3 C31 . . . . 16894 IMY 46 . SING C31 C32 . . . . 16894 IMY 47 . SING C31 C33 . . . . 16894 IMY 48 . SING C31 H31 . . . . 16894 IMY 49 . SING C32 H321 . . . . 16894 IMY 50 . SING C32 H322 . . . . 16894 IMY 51 . SING C32 H323 . . . . 16894 IMY 52 . SING C33 H331 . . . . 16894 IMY 53 . SING C33 H332 . . . . 16894 IMY 54 . SING C33 H333 . . . . 16894 IMY 55 . SING O2 C30 . . . . 16894 IMY 56 . SING C30 H30 . . . . 16894 IMY 57 . SING C30 H301 . . . . 16894 IMY 58 . SING C30 H302 . . . . 16894 IMY 59 . DOUB C2 O1 . . . . 16894 IMY 60 . SING C2 N1 . . . . 16894 IMY 61 . SING N1 C5 . . . . 16894 IMY 62 . SING N1 C8 . . . . 16894 IMY 63 . SING C5 C6 . . . . 16894 IMY 64 . SING C5 H51 . . . . 16894 IMY 65 . SING C5 H52 . . . . 16894 IMY 66 . SING C6 N3 . . . . 16894 IMY 67 . SING C6 H61 . . . . 16894 IMY 68 . SING C6 H62 . . . . 16894 IMY 69 . SING N3 C7 . . . . 16894 IMY 70 . SING N3 HN3 . . . . 16894 IMY 71 . SING C7 C8 . . . . 16894 IMY 72 . SING C7 H71 . . . . 16894 IMY 73 . SING C7 H72 . . . . 16894 IMY 74 . SING C8 H81 . . . . 16894 IMY 75 . SING C8 H82 . . . . 16894 IMY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16894 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99% H2O / 1% DMSO' _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 'MDM4 N-terminal domain' '[U-100% 13C; U-100% 15N]' . . 1 $MDM4_N-terminal_domain . . 0.1 . . mM . . . . 16894 1 2 Nutlin-3 'natural abundance' . . 2 $IMY . . 0.2 . . mM 0.1 . . . 16894 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16894 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 16894 1 5 BisTris 'natural abundance' . . . . . . 50 . . mM . . . . 16894 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 16894 1 7 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 16894 1 8 H2O 'natural abundance' . . . . . . 99 . . % . . . . 16894 1 9 DMSO 'natural abundance' . . . . . . 1 . . % . . . . 16894 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16894 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 16894 1 pH 6.5 . pH 16894 1 pressure 1 . atm 16894 1 temperature 298 . K 16894 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16894 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16894 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16894 1 processing 16894 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16894 _Software.ID 2 _Software.Name CARA _Software.Version 1.5.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16894 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16894 2 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 16894 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16894 _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 . 800 . . . 16894 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 16894 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16894 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16894 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16894 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16894 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16894 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16894 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16894 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16894 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16894 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 16894 1 2 '3D HNCO' . . . 16894 1 3 '3D HNCA' . . . 16894 1 4 '3D HNCACB' . . . 16894 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 16894 1 2 $CARA . . 16894 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 5 5 ASP H H 1 8.173 0.020 . 1 . . . . 14 ASP H . 16894 1 2 . 1 1 5 5 ASP C C 13 176.057 0.3 . 1 . . . . 14 ASP C . 16894 1 3 . 1 1 5 5 ASP CA C 13 53.884 0.3 . 1 . . . . 14 ASP CA . 16894 1 4 . 1 1 5 5 ASP CB C 13 40.596 0.3 . 1 . . . . 14 ASP CB . 16894 1 5 . 1 1 5 5 ASP N N 15 122.137 0.3 . 1 . . . . 14 ASP N . 16894 1 6 . 1 1 6 6 SER H H 1 8.1 0.020 . 1 . . . . 15 SER H . 16894 1 7 . 1 1 6 6 SER CA C 13 58.419 0.3 . 1 . . . . 15 SER CA . 16894 1 8 . 1 1 6 6 SER CB C 13 62.947 0.3 . 1 . . . . 15 SER CB . 16894 1 9 . 1 1 6 6 SER N N 15 116.639 0.3 . 1 . . . . 15 SER N . 16894 1 10 . 1 1 7 7 ALA H H 1 8.111 0.020 . 1 . . . . 16 ALA H . 16894 1 11 . 1 1 7 7 ALA C C 13 177.442 0.3 . 1 . . . . 16 ALA C . 16894 1 12 . 1 1 7 7 ALA CA C 13 52.378 0.3 . 1 . . . . 16 ALA CA . 16894 1 13 . 1 1 7 7 ALA CB C 13 18.366 0.3 . 1 . . . . 16 ALA CB . 16894 1 14 . 1 1 7 7 ALA N N 15 125.449 0.3 . 1 . . . . 16 ALA N . 16894 1 15 . 1 1 8 8 SER H H 1 7.899 0.020 . 1 . . . . 17 SER H . 16894 1 16 . 1 1 8 8 SER C C 13 173.911 0.3 . 1 . . . . 17 SER C . 16894 1 17 . 1 1 8 8 SER CA C 13 58.103 0.3 . 1 . . . . 17 SER CA . 16894 1 18 . 1 1 8 8 SER CB C 13 62.939 0.3 . 1 . . . . 17 SER CB . 16894 1 19 . 1 1 8 8 SER N N 15 114.198 0.3 . 1 . . . . 17 SER N . 16894 1 20 . 1 1 9 9 ARG H H 1 7.913 0.020 . 1 . . . . 18 ARG H . 16894 1 21 . 1 1 9 9 ARG C C 13 175.387 0.3 . 1 . . . . 18 ARG C . 16894 1 22 . 1 1 9 9 ARG CA C 13 55.528 0.3 . 1 . . . . 18 ARG CA . 16894 1 23 . 1 1 9 9 ARG CB C 13 30.261 0.3 . 1 . . . . 18 ARG CB . 16894 1 24 . 1 1 9 9 ARG N N 15 122.471 0.3 . 1 . . . . 18 ARG N . 16894 1 25 . 1 1 10 10 ILE H H 1 7.835 0.020 . 1 . . . . 19 ILE H . 16894 1 26 . 1 1 10 10 ILE C C 13 175.103 0.3 . 1 . . . . 19 ILE C . 16894 1 27 . 1 1 10 10 ILE CA C 13 60.269 0.3 . 1 . . . . 19 ILE CA . 16894 1 28 . 1 1 10 10 ILE CB C 13 37.821 0.3 . 1 . . . . 19 ILE CB . 16894 1 29 . 1 1 10 10 ILE N N 15 121.382 0.3 . 1 . . . . 19 ILE N . 16894 1 30 . 1 1 11 11 SER H H 1 8.118 0.020 . 1 . . . . 20 SER H . 16894 1 31 . 1 1 11 11 SER CA C 13 55.427 0.3 . 1 . . . . 20 SER CA . 16894 1 32 . 1 1 11 11 SER CB C 13 62.824 0.3 . 1 . . . . 20 SER CB . 16894 1 33 . 1 1 11 11 SER N N 15 120.896 0.3 . 1 . . . . 20 SER N . 16894 1 34 . 1 1 12 12 PRO C C 13 176.855 0.3 . 1 . . . . 21 PRO C . 16894 1 35 . 1 1 12 12 PRO CA C 13 63.288 0.3 . 1 . . . . 21 PRO CA . 16894 1 36 . 1 1 12 12 PRO CB C 13 31.409 0.3 . 1 . . . . 21 PRO CB . 16894 1 37 . 1 1 13 13 GLY H H 1 8.209 0.020 . 1 . . . . 22 GLY H . 16894 1 38 . 1 1 13 13 GLY C C 13 173.611 0.3 . 1 . . . . 22 GLY C . 16894 1 39 . 1 1 13 13 GLY CA C 13 44.599 0.3 . 1 . . . . 22 GLY CA . 16894 1 40 . 1 1 13 13 GLY N N 15 108.38 0.3 . 1 . . . . 22 GLY N . 16894 1 41 . 1 1 14 14 GLN H H 1 7.847 0.020 . 1 . . . . 23 GLN H . 16894 1 42 . 1 1 14 14 GLN C C 13 175.56 0.3 . 1 . . . . 23 GLN C . 16894 1 43 . 1 1 14 14 GLN CA C 13 55.414 0.3 . 1 . . . . 23 GLN CA . 16894 1 44 . 1 1 14 14 GLN CB C 13 28.913 0.3 . 1 . . . . 23 GLN CB . 16894 1 45 . 1 1 14 14 GLN N N 15 119.881 0.3 . 1 . . . . 23 GLN N . 16894 1 46 . 1 1 15 15 ILE H H 1 7.997 0.020 . 1 . . . . 24 ILE H . 16894 1 47 . 1 1 15 15 ILE C C 13 175.128 0.3 . 1 . . . . 24 ILE C . 16894 1 48 . 1 1 15 15 ILE CA C 13 60.701 0.3 . 1 . . . . 24 ILE CA . 16894 1 49 . 1 1 15 15 ILE CB C 13 38.233 0.3 . 1 . . . . 24 ILE CB . 16894 1 50 . 1 1 15 15 ILE N N 15 120.907 0.3 . 1 . . . . 24 ILE N . 16894 1 51 . 1 1 16 16 ASN H H 1 8.221 0.020 . 1 . . . . 25 ASN H . 16894 1 52 . 1 1 16 16 ASN C C 13 174.317 0.3 . 1 . . . . 25 ASN C . 16894 1 53 . 1 1 16 16 ASN CA C 13 52.947 0.3 . 1 . . . . 25 ASN CA . 16894 1 54 . 1 1 16 16 ASN CB C 13 38.488 0.3 . 1 . . . . 25 ASN CB . 16894 1 55 . 1 1 16 16 ASN N N 15 121.566 0.3 . 1 . . . . 25 ASN N . 16894 1 56 . 1 1 17 17 GLN H H 1 8.165 0.020 . 1 . . . . 26 GLN H . 16894 1 57 . 1 1 17 17 GLN C C 13 174.599 0.3 . 1 . . . . 26 GLN C . 16894 1 58 . 1 1 17 17 GLN CA C 13 55.123 0.3 . 1 . . . . 26 GLN CA . 16894 1 59 . 1 1 17 17 GLN CB C 13 30.864 0.3 . 1 . . . . 26 GLN CB . 16894 1 60 . 1 1 17 17 GLN N N 15 119.683 0.3 . 1 . . . . 26 GLN N . 16894 1 61 . 1 1 18 18 VAL H H 1 9.267 0.020 . 1 . . . . 27 VAL H . 16894 1 62 . 1 1 18 18 VAL C C 13 173.216 0.3 . 1 . . . . 27 VAL C . 16894 1 63 . 1 1 18 18 VAL CA C 13 58.315 0.3 . 1 . . . . 27 VAL CA . 16894 1 64 . 1 1 18 18 VAL CB C 13 35.005 0.3 . 1 . . . . 27 VAL CB . 16894 1 65 . 1 1 18 18 VAL N N 15 114.314 0.3 . 1 . . . . 27 VAL N . 16894 1 66 . 1 1 19 19 ARG H H 1 8.754 0.020 . 1 . . . . 28 ARG H . 16894 1 67 . 1 1 19 19 ARG CA C 13 51.761 0.3 . 1 . . . . 28 ARG CA . 16894 1 68 . 1 1 19 19 ARG CB C 13 32.623 0.3 . 1 . . . . 28 ARG CB . 16894 1 69 . 1 1 19 19 ARG N N 15 122.25 0.3 . 1 . . . . 28 ARG N . 16894 1 70 . 1 1 20 20 PRO C C 13 175.758 0.3 . 1 . . . . 29 PRO C . 16894 1 71 . 1 1 20 20 PRO CA C 13 61.249 0.3 . 1 . . . . 29 PRO CA . 16894 1 72 . 1 1 20 20 PRO CB C 13 31.191 0.3 . 1 . . . . 29 PRO CB . 16894 1 73 . 1 1 21 21 LYS H H 1 8.334 0.020 . 1 . . . . 30 LYS H . 16894 1 74 . 1 1 21 21 LYS C C 13 176.872 0.3 . 1 . . . . 30 LYS C . 16894 1 75 . 1 1 21 21 LYS CA C 13 56.592 0.3 . 1 . . . . 30 LYS CA . 16894 1 76 . 1 1 21 21 LYS CB C 13 33.073 0.3 . 1 . . . . 30 LYS CB . 16894 1 77 . 1 1 21 21 LYS N N 15 121.732 0.3 . 1 . . . . 30 LYS N . 16894 1 78 . 1 1 22 22 LEU H H 1 8.481 0.020 . 1 . . . . 31 LEU H . 16894 1 79 . 1 1 22 22 LEU CA C 13 59.351 0.3 . 1 . . . . 31 LEU CA . 16894 1 80 . 1 1 22 22 LEU CB C 13 39.044 0.3 . 1 . . . . 31 LEU CB . 16894 1 81 . 1 1 22 22 LEU N N 15 122.18 0.3 . 1 . . . . 31 LEU N . 16894 1 82 . 1 1 23 23 PRO C C 13 177.681 0.3 . 1 . . . . 32 PRO C . 16894 1 83 . 1 1 23 23 PRO CA C 13 65.677 0.3 . 1 . . . . 32 PRO CA . 16894 1 84 . 1 1 23 23 PRO CB C 13 30.734 0.3 . 1 . . . . 32 PRO CB . 16894 1 85 . 1 1 24 24 LEU H H 1 6.481 0.020 . 1 . . . . 33 LEU H . 16894 1 86 . 1 1 24 24 LEU C C 13 177.064 0.3 . 1 . . . . 33 LEU C . 16894 1 87 . 1 1 24 24 LEU CA C 13 55.367 0.3 . 1 . . . . 33 LEU CA . 16894 1 88 . 1 1 24 24 LEU CB C 13 40.917 0.3 . 1 . . . . 33 LEU CB . 16894 1 89 . 1 1 24 24 LEU N N 15 113.871 0.3 . 1 . . . . 33 LEU N . 16894 1 90 . 1 1 25 25 LEU H H 1 8.29 0.020 . 1 . . . . 34 LEU H . 16894 1 91 . 1 1 25 25 LEU C C 13 176.86 0.3 . 1 . . . . 34 LEU C . 16894 1 92 . 1 1 25 25 LEU CA C 13 57.359 0.3 . 1 . . . . 34 LEU CA . 16894 1 93 . 1 1 25 25 LEU CB C 13 41.126 0.3 . 1 . . . . 34 LEU CB . 16894 1 94 . 1 1 25 25 LEU N N 15 122.422 0.3 . 1 . . . . 34 LEU N . 16894 1 95 . 1 1 26 26 LYS H H 1 7.878 0.020 . 1 . . . . 35 LYS H . 16894 1 96 . 1 1 26 26 LYS C C 13 179.552 0.3 . 1 . . . . 35 LYS C . 16894 1 97 . 1 1 26 26 LYS CA C 13 59.244 0.3 . 1 . . . . 35 LYS CA . 16894 1 98 . 1 1 26 26 LYS CB C 13 31.707 0.3 . 1 . . . . 35 LYS CB . 16894 1 99 . 1 1 26 26 LYS N N 15 115.639 0.3 . 1 . . . . 35 LYS N . 16894 1 100 . 1 1 27 27 ILE H H 1 6.619 0.020 . 1 . . . . 36 ILE H . 16894 1 101 . 1 1 27 27 ILE C C 13 175.8 0.3 . 1 . . . . 36 ILE C . 16894 1 102 . 1 1 27 27 ILE CA C 13 63.591 0.3 . 1 . . . . 36 ILE CA . 16894 1 103 . 1 1 27 27 ILE CB C 13 36.625 0.3 . 1 . . . . 36 ILE CB . 16894 1 104 . 1 1 27 27 ILE N N 15 120.668 0.3 . 1 . . . . 36 ILE N . 16894 1 105 . 1 1 28 28 LEU H H 1 7.544 0.020 . 1 . . . . 37 LEU H . 16894 1 106 . 1 1 28 28 LEU C C 13 179.634 0.3 . 1 . . . . 37 LEU C . 16894 1 107 . 1 1 28 28 LEU CA C 13 57.404 0.3 . 1 . . . . 37 LEU CA . 16894 1 108 . 1 1 28 28 LEU CB C 13 38.572 0.3 . 1 . . . . 37 LEU CB . 16894 1 109 . 1 1 28 28 LEU N N 15 117.442 0.3 . 1 . . . . 37 LEU N . 16894 1 110 . 1 1 29 29 HIS H H 1 8.799 0.020 . 1 . . . . 38 HIS H . 16894 1 111 . 1 1 29 29 HIS C C 13 179.197 0.3 . 1 . . . . 38 HIS C . 16894 1 112 . 1 1 29 29 HIS CA C 13 56.552 0.3 . 1 . . . . 38 HIS CA . 16894 1 113 . 1 1 29 29 HIS CB C 13 29.727 0.3 . 1 . . . . 38 HIS CB . 16894 1 114 . 1 1 29 29 HIS N N 15 118.143 0.3 . 1 . . . . 38 HIS N . 16894 1 115 . 1 1 30 30 ALA H H 1 7.835 0.020 . 1 . . . . 39 ALA H . 16894 1 116 . 1 1 30 30 ALA C C 13 178.113 0.3 . 1 . . . . 39 ALA C . 16894 1 117 . 1 1 30 30 ALA CA C 13 54.228 0.3 . 1 . . . . 39 ALA CA . 16894 1 118 . 1 1 30 30 ALA CB C 13 17.248 0.3 . 1 . . . . 39 ALA CB . 16894 1 119 . 1 1 30 30 ALA N N 15 124.713 0.3 . 1 . . . . 39 ALA N . 16894 1 120 . 1 1 31 31 ALA H H 1 7.534 0.020 . 1 . . . . 40 ALA H . 16894 1 121 . 1 1 31 31 ALA C C 13 175.582 0.3 . 1 . . . . 40 ALA C . 16894 1 122 . 1 1 31 31 ALA CA C 13 51.546 0.3 . 1 . . . . 40 ALA CA . 16894 1 123 . 1 1 31 31 ALA CB C 13 20.256 0.3 . 1 . . . . 40 ALA CB . 16894 1 124 . 1 1 31 31 ALA N N 15 118.835 0.3 . 1 . . . . 40 ALA N . 16894 1 125 . 1 1 32 32 GLY H H 1 7.549 0.020 . 1 . . . . 41 GLY H . 16894 1 126 . 1 1 32 32 GLY C C 13 173.829 0.3 . 1 . . . . 41 GLY C . 16894 1 127 . 1 1 32 32 GLY CA C 13 44.005 0.3 . 1 . . . . 41 GLY CA . 16894 1 128 . 1 1 32 32 GLY N N 15 104.593 0.3 . 1 . . . . 41 GLY N . 16894 1 129 . 1 1 33 33 ALA H H 1 7.445 0.020 . 1 . . . . 42 ALA H . 16894 1 130 . 1 1 33 33 ALA C C 13 175.399 0.3 . 1 . . . . 42 ALA C . 16894 1 131 . 1 1 33 33 ALA CA C 13 51.856 0.3 . 1 . . . . 42 ALA CA . 16894 1 132 . 1 1 33 33 ALA CB C 13 18.446 0.3 . 1 . . . . 42 ALA CB . 16894 1 133 . 1 1 33 33 ALA N N 15 124.27 0.3 . 1 . . . . 42 ALA N . 16894 1 134 . 1 1 34 34 GLN H H 1 8.436 0.020 . 1 . . . . 43 GLN H . 16894 1 135 . 1 1 34 34 GLN C C 13 174.945 0.3 . 1 . . . . 43 GLN C . 16894 1 136 . 1 1 34 34 GLN CA C 13 53.754 0.3 . 1 . . . . 43 GLN CA . 16894 1 137 . 1 1 34 34 GLN CB C 13 31.113 0.3 . 1 . . . . 43 GLN CB . 16894 1 138 . 1 1 34 34 GLN N N 15 118.366 0.3 . 1 . . . . 43 GLN N . 16894 1 139 . 1 1 35 35 GLY H H 1 8.42 0.020 . 1 . . . . 44 GLY H . 16894 1 140 . 1 1 35 35 GLY C C 13 173.552 0.3 . 1 . . . . 44 GLY C . 16894 1 141 . 1 1 35 35 GLY CA C 13 43.795 0.3 . 1 . . . . 44 GLY CA . 16894 1 142 . 1 1 35 35 GLY N N 15 108.723 0.3 . 1 . . . . 44 GLY N . 16894 1 143 . 1 1 36 36 GLU H H 1 8.183 0.020 . 1 . . . . 45 GLU H . 16894 1 144 . 1 1 36 36 GLU C C 13 173.464 0.3 . 1 . . . . 45 GLU C . 16894 1 145 . 1 1 36 36 GLU CA C 13 55.983 0.3 . 1 . . . . 45 GLU CA . 16894 1 146 . 1 1 36 36 GLU CB C 13 32.069 0.3 . 1 . . . . 45 GLU CB . 16894 1 147 . 1 1 36 36 GLU N N 15 115.162 0.3 . 1 . . . . 45 GLU N . 16894 1 148 . 1 1 37 37 MET H H 1 6.753 0.020 . 1 . . . . 46 MET H . 16894 1 149 . 1 1 37 37 MET C C 13 173.953 0.3 . 1 . . . . 46 MET C . 16894 1 150 . 1 1 37 37 MET CA C 13 53.422 0.3 . 1 . . . . 46 MET CA . 16894 1 151 . 1 1 37 37 MET CB C 13 34.82 0.3 . 1 . . . . 46 MET CB . 16894 1 152 . 1 1 37 37 MET N N 15 116.208 0.3 . 1 . . . . 46 MET N . 16894 1 153 . 1 1 38 38 PHE H H 1 8.482 0.020 . 1 . . . . 47 PHE H . 16894 1 154 . 1 1 38 38 PHE C C 13 175.095 0.3 . 1 . . . . 47 PHE C . 16894 1 155 . 1 1 38 38 PHE CA C 13 56.6 0.3 . 1 . . . . 47 PHE CA . 16894 1 156 . 1 1 38 38 PHE CB C 13 46.048 0.3 . 1 . . . . 47 PHE CB . 16894 1 157 . 1 1 38 38 PHE N N 15 119.578 0.3 . 1 . . . . 47 PHE N . 16894 1 158 . 1 1 39 39 THR H H 1 8.998 0.020 . 1 . . . . 48 THR H . 16894 1 159 . 1 1 39 39 THR C C 13 176.111 0.3 . 1 . . . . 48 THR C . 16894 1 160 . 1 1 39 39 THR CA C 13 60.207 0.3 . 1 . . . . 48 THR CA . 16894 1 161 . 1 1 39 39 THR CB C 13 70.127 0.3 . 1 . . . . 48 THR CB . 16894 1 162 . 1 1 39 39 THR N N 15 111.319 0.3 . 1 . . . . 48 THR N . 16894 1 163 . 1 1 40 40 VAL H H 1 8.999 0.020 . 1 . . . . 49 VAL H . 16894 1 164 . 1 1 40 40 VAL C C 13 177.094 0.3 . 1 . . . . 49 VAL C . 16894 1 165 . 1 1 40 40 VAL CA C 13 67.394 0.3 . 1 . . . . 49 VAL CA . 16894 1 166 . 1 1 40 40 VAL CB C 13 30.762 0.3 . 1 . . . . 49 VAL CB . 16894 1 167 . 1 1 40 40 VAL N N 15 122.411 0.3 . 1 . . . . 49 VAL N . 16894 1 168 . 1 1 41 41 LYS H H 1 8.057 0.020 . 1 . . . . 50 LYS H . 16894 1 169 . 1 1 41 41 LYS C C 13 179.356 0.3 . 1 . . . . 50 LYS C . 16894 1 170 . 1 1 41 41 LYS CA C 13 59.569 0.3 . 1 . . . . 50 LYS CA . 16894 1 171 . 1 1 41 41 LYS CB C 13 31.744 0.3 . 1 . . . . 50 LYS CB . 16894 1 172 . 1 1 41 41 LYS N N 15 119.027 0.3 . 1 . . . . 50 LYS N . 16894 1 173 . 1 1 42 42 GLU H H 1 7.759 0.020 . 1 . . . . 51 GLU H . 16894 1 174 . 1 1 42 42 GLU C C 13 178.001 0.3 . 1 . . . . 51 GLU C . 16894 1 175 . 1 1 42 42 GLU CA C 13 58.922 0.3 . 1 . . . . 51 GLU CA . 16894 1 176 . 1 1 42 42 GLU CB C 13 30.595 0.3 . 1 . . . . 51 GLU CB . 16894 1 177 . 1 1 42 42 GLU N N 15 120.293 0.3 . 1 . . . . 51 GLU N . 16894 1 178 . 1 1 43 43 VAL H H 1 8.154 0.020 . 1 . . . . 52 VAL H . 16894 1 179 . 1 1 43 43 VAL C C 13 177 0.3 . 1 . . . . 52 VAL C . 16894 1 180 . 1 1 43 43 VAL CA C 13 67.083 0.3 . 1 . . . . 52 VAL CA . 16894 1 181 . 1 1 43 43 VAL CB C 13 30.373 0.3 . 1 . . . . 52 VAL CB . 16894 1 182 . 1 1 43 43 VAL N N 15 119.752 0.3 . 1 . . . . 52 VAL N . 16894 1 183 . 1 1 44 44 MET H H 1 8.107 0.020 . 1 . . . . 53 MET H . 16894 1 184 . 1 1 44 44 MET CA C 13 57.549 0.3 . 1 . . . . 53 MET CA . 16894 1 185 . 1 1 44 44 MET CB C 13 29.087 0.3 . 1 . . . . 53 MET CB . 16894 1 186 . 1 1 44 44 MET N N 15 115.374 0.3 . 1 . . . . 53 MET N . 16894 1 187 . 1 1 45 45 HIS C C 13 177.811 0.3 . 1 . . . . 54 HIS C . 16894 1 188 . 1 1 45 45 HIS CA C 13 59.304 0.3 . 1 . . . . 54 HIS CA . 16894 1 189 . 1 1 46 46 TYR H H 1 8.368 0.020 . 1 . . . . 55 TYR H . 16894 1 190 . 1 1 46 46 TYR C C 13 177.159 0.3 . 1 . . . . 55 TYR C . 16894 1 191 . 1 1 46 46 TYR CA C 13 62.8 0.3 . 1 . . . . 55 TYR CA . 16894 1 192 . 1 1 46 46 TYR CB C 13 38.155 0.3 . 1 . . . . 55 TYR CB . 16894 1 193 . 1 1 46 46 TYR N N 15 117.412 0.3 . 1 . . . . 55 TYR N . 16894 1 194 . 1 1 47 47 LEU H H 1 8.288 0.020 . 1 . . . . 56 LEU H . 16894 1 195 . 1 1 47 47 LEU CA C 13 57.643 0.3 . 1 . . . . 56 LEU CA . 16894 1 196 . 1 1 47 47 LEU CB C 13 42.157 0.3 . 1 . . . . 56 LEU CB . 16894 1 197 . 1 1 47 47 LEU N N 15 121.558 0.3 . 1 . . . . 56 LEU N . 16894 1 198 . 1 1 48 48 GLY CA C 13 45.27 0.3 . 1 . . . . 57 GLY CA . 16894 1 199 . 1 1 49 49 GLN C C 13 176.898 0.3 . 1 . . . . 58 GLN C . 16894 1 200 . 1 1 49 49 GLN CA C 13 57.738 0.3 . 1 . . . . 58 GLN CA . 16894 1 201 . 1 1 49 49 GLN CB C 13 28.149 0.3 . 1 . . . . 58 GLN CB . 16894 1 202 . 1 1 50 50 TYR H H 1 8.395 0.020 . 1 . . . . 59 TYR H . 16894 1 203 . 1 1 50 50 TYR C C 13 175.593 0.3 . 1 . . . . 59 TYR C . 16894 1 204 . 1 1 50 50 TYR CA C 13 61.69 0.3 . 1 . . . . 59 TYR CA . 16894 1 205 . 1 1 50 50 TYR CB C 13 37.821 0.3 . 1 . . . . 59 TYR CB . 16894 1 206 . 1 1 50 50 TYR N N 15 121.599 0.3 . 1 . . . . 59 TYR N . 16894 1 207 . 1 1 51 51 ILE H H 1 7.482 0.020 . 1 . . . . 60 ILE H . 16894 1 208 . 1 1 51 51 ILE CA C 13 64.874 0.3 . 1 . . . . 60 ILE CA . 16894 1 209 . 1 1 51 51 ILE CB C 13 37.266 0.3 . 1 . . . . 60 ILE CB . 16894 1 210 . 1 1 51 51 ILE N N 15 117.286 0.3 . 1 . . . . 60 ILE N . 16894 1 211 . 1 1 52 52 MET C C 13 179.866 0.3 . 1 . . . . 61 MET C . 16894 1 212 . 1 1 52 52 MET CA C 13 57.04 0.3 . 1 . . . . 61 MET CA . 16894 1 213 . 1 1 52 52 MET CB C 13 32.707 0.3 . 1 . . . . 61 MET CB . 16894 1 214 . 1 1 53 53 VAL H H 1 8.881 0.020 . 1 . . . . 62 VAL H . 16894 1 215 . 1 1 53 53 VAL C C 13 178.184 0.3 . 1 . . . . 62 VAL C . 16894 1 216 . 1 1 53 53 VAL CA C 13 65.202 0.3 . 1 . . . . 62 VAL CA . 16894 1 217 . 1 1 53 53 VAL CB C 13 31.134 0.3 . 1 . . . . 62 VAL CB . 16894 1 218 . 1 1 53 53 VAL N N 15 121.459 0.3 . 1 . . . . 62 VAL N . 16894 1 219 . 1 1 54 54 LYS H H 1 7.724 0.020 . 1 . . . . 63 LYS H . 16894 1 220 . 1 1 54 54 LYS C C 13 174.223 0.3 . 1 . . . . 63 LYS C . 16894 1 221 . 1 1 54 54 LYS CA C 13 55.012 0.3 . 1 . . . . 63 LYS CA . 16894 1 222 . 1 1 54 54 LYS CB C 13 30.7 0.3 . 1 . . . . 63 LYS CB . 16894 1 223 . 1 1 54 54 LYS N N 15 117.434 0.3 . 1 . . . . 63 LYS N . 16894 1 224 . 1 1 55 55 GLN H H 1 7.541 0.020 . 1 . . . . 64 GLN H . 16894 1 225 . 1 1 55 55 GLN CA C 13 56.082 0.3 . 1 . . . . 64 GLN CA . 16894 1 226 . 1 1 55 55 GLN CB C 13 25.37 0.3 . 1 . . . . 64 GLN CB . 16894 1 227 . 1 1 55 55 GLN N N 15 115.808 0.3 . 1 . . . . 64 GLN N . 16894 1 228 . 1 1 56 56 LEU CA C 13 54.465 0.3 . 1 . . . . 65 LEU CA . 16894 1 229 . 1 1 56 56 LEU CB C 13 41.49 0.3 . 1 . . . . 65 LEU CB . 16894 1 230 . 1 1 57 57 TYR C C 13 175.3 0.3 . 1 . . . . 66 TYR C . 16894 1 231 . 1 1 57 57 TYR CA C 13 53.469 0.3 . 1 . . . . 66 TYR CA . 16894 1 232 . 1 1 58 58 ASP H H 1 8.214 0.020 . 1 . . . . 67 ASP H . 16894 1 233 . 1 1 58 58 ASP CA C 13 53.327 0.3 . 1 . . . . 67 ASP CA . 16894 1 234 . 1 1 58 58 ASP N N 15 126.544 0.3 . 1 . . . . 67 ASP N . 16894 1 235 . 1 1 59 59 GLN CA C 13 58.45 0.3 . 1 . . . . 68 GLN CA . 16894 1 236 . 1 1 59 59 GLN CB C 13 27.758 0.3 . 1 . . . . 68 GLN CB . 16894 1 237 . 1 1 60 60 GLN CA C 13 56.315 0.3 . 1 . . . . 69 GLN CA . 16894 1 238 . 1 1 60 60 GLN CB C 13 29.087 0.3 . 1 . . . . 69 GLN CB . 16894 1 239 . 1 1 61 61 GLU C C 13 175.132 0.3 . 1 . . . . 70 GLU C . 16894 1 240 . 1 1 61 61 GLU CA C 13 54.56 0.3 . 1 . . . . 70 GLU CA . 16894 1 241 . 1 1 62 62 GLN H H 1 8.079 0.020 . 1 . . . . 71 GLN H . 16894 1 242 . 1 1 62 62 GLN CA C 13 58.687 0.3 . 1 . . . . 71 GLN CA . 16894 1 243 . 1 1 62 62 GLN N N 15 119.545 0.3 . 1 . . . . 71 GLN N . 16894 1 244 . 1 1 63 63 HIS C C 13 174.615 0.3 . 1 . . . . 72 HIS C . 16894 1 245 . 1 1 63 63 HIS CA C 13 54.987 0.3 . 1 . . . . 72 HIS CA . 16894 1 246 . 1 1 64 64 MET H H 1 8.126 0.020 . 1 . . . . 73 MET H . 16894 1 247 . 1 1 64 64 MET C C 13 173.767 0.3 . 1 . . . . 73 MET C . 16894 1 248 . 1 1 64 64 MET CA C 13 52.378 0.3 . 1 . . . . 73 MET CA . 16894 1 249 . 1 1 64 64 MET N N 15 121.659 0.3 . 1 . . . . 73 MET N . 16894 1 250 . 1 1 65 65 VAL H H 1 8.306 0.020 . 1 . . . . 74 VAL H . 16894 1 251 . 1 1 65 65 VAL C C 13 174.191 0.3 . 1 . . . . 74 VAL C . 16894 1 252 . 1 1 65 65 VAL CA C 13 60.607 0.3 . 1 . . . . 74 VAL CA . 16894 1 253 . 1 1 65 65 VAL CB C 13 31.799 0.3 . 1 . . . . 74 VAL CB . 16894 1 254 . 1 1 65 65 VAL N N 15 123.3 0.3 . 1 . . . . 74 VAL N . 16894 1 255 . 1 1 66 66 TYR H H 1 8.145 0.020 . 1 . . . . 75 TYR H . 16894 1 256 . 1 1 66 66 TYR C C 13 174.265 0.3 . 1 . . . . 75 TYR C . 16894 1 257 . 1 1 66 66 TYR CA C 13 56.79 0.3 . 1 . . . . 75 TYR CA . 16894 1 258 . 1 1 66 66 TYR N N 15 126.321 0.3 . 1 . . . . 75 TYR N . 16894 1 259 . 1 1 67 67 CYS H H 1 8.159 0.020 . 1 . . . . 76 CYS H . 16894 1 260 . 1 1 67 67 CYS CA C 13 55.224 0.3 . 1 . . . . 76 CYS CA . 16894 1 261 . 1 1 67 67 CYS N N 15 117.582 0.3 . 1 . . . . 76 CYS N . 16894 1 262 . 1 1 68 68 GLY C C 13 173.963 0.3 . 1 . . . . 77 GLY C . 16894 1 263 . 1 1 68 68 GLY CA C 13 46.272 0.3 . 1 . . . . 77 GLY CA . 16894 1 264 . 1 1 69 69 GLY H H 1 8.726 0.020 . 1 . . . . 78 GLY H . 16894 1 265 . 1 1 69 69 GLY C C 13 172.267 0.3 . 1 . . . . 78 GLY C . 16894 1 266 . 1 1 69 69 GLY CA C 13 44.786 0.3 . 1 . . . . 78 GLY CA . 16894 1 267 . 1 1 69 69 GLY N N 15 113.469 0.3 . 1 . . . . 78 GLY N . 16894 1 268 . 1 1 70 70 ASP H H 1 7.655 0.020 . 1 . . . . 79 ASP H . 16894 1 269 . 1 1 70 70 ASP C C 13 175.566 0.3 . 1 . . . . 79 ASP C . 16894 1 270 . 1 1 70 70 ASP CA C 13 52.378 0.3 . 1 . . . . 79 ASP CA . 16894 1 271 . 1 1 70 70 ASP CB C 13 46.493 0.3 . 1 . . . . 79 ASP CB . 16894 1 272 . 1 1 70 70 ASP N N 15 120.183 0.3 . 1 . . . . 79 ASP N . 16894 1 273 . 1 1 71 71 LEU H H 1 8.431 0.020 . 1 . . . . 80 LEU H . 16894 1 274 . 1 1 71 71 LEU C C 13 178.501 0.3 . 1 . . . . 80 LEU C . 16894 1 275 . 1 1 71 71 LEU CA C 13 57.756 0.3 . 1 . . . . 80 LEU CA . 16894 1 276 . 1 1 71 71 LEU N N 15 129.0 0.3 . 1 . . . . 80 LEU N . 16894 1 277 . 1 1 72 72 LEU H H 1 9.836 0.020 . 1 . . . . 81 LEU H . 16894 1 278 . 1 1 72 72 LEU C C 13 177.942 0.3 . 1 . . . . 81 LEU C . 16894 1 279 . 1 1 72 72 LEU CA C 13 57.691 0.3 . 1 . . . . 81 LEU CA . 16894 1 280 . 1 1 72 72 LEU CB C 13 41.713 0.3 . 1 . . . . 81 LEU CB . 16894 1 281 . 1 1 72 72 LEU N N 15 119.44 0.3 . 1 . . . . 81 LEU N . 16894 1 282 . 1 1 73 73 GLY H H 1 7.456 0.020 . 1 . . . . 82 GLY H . 16894 1 283 . 1 1 73 73 GLY C C 13 176.213 0.3 . 1 . . . . 82 GLY C . 16894 1 284 . 1 1 73 73 GLY CA C 13 47.201 0.3 . 1 . . . . 82 GLY CA . 16894 1 285 . 1 1 73 73 GLY N N 15 106.205 0.3 . 1 . . . . 82 GLY N . 16894 1 286 . 1 1 74 74 GLU H H 1 7.397 0.020 . 1 . . . . 83 GLU H . 16894 1 287 . 1 1 74 74 GLU C C 13 178.582 0.3 . 1 . . . . 83 GLU C . 16894 1 288 . 1 1 74 74 GLU CA C 13 58.26 0.3 . 1 . . . . 83 GLU CA . 16894 1 289 . 1 1 74 74 GLU CB C 13 28.816 0.3 . 1 . . . . 83 GLU CB . 16894 1 290 . 1 1 74 74 GLU N N 15 122.242 0.3 . 1 . . . . 83 GLU N . 16894 1 291 . 1 1 75 75 LEU H H 1 7.6 0.020 . 1 . . . . 84 LEU H . 16894 1 292 . 1 1 75 75 LEU C C 13 178.203 0.3 . 1 . . . . 84 LEU C . 16894 1 293 . 1 1 75 75 LEU CA C 13 56.505 0.3 . 1 . . . . 84 LEU CA . 16894 1 294 . 1 1 75 75 LEU CB C 13 41.601 0.3 . 1 . . . . 84 LEU CB . 16894 1 295 . 1 1 75 75 LEU N N 15 119.138 0.3 . 1 . . . . 84 LEU N . 16894 1 296 . 1 1 76 76 LEU H H 1 7.935 0.020 . 1 . . . . 85 LEU H . 16894 1 297 . 1 1 76 76 LEU C C 13 177.171 0.3 . 1 . . . . 85 LEU C . 16894 1 298 . 1 1 76 76 LEU CA C 13 55.129 0.3 . 1 . . . . 85 LEU CA . 16894 1 299 . 1 1 76 76 LEU CB C 13 43.158 0.3 . 1 . . . . 85 LEU CB . 16894 1 300 . 1 1 76 76 LEU N N 15 115.648 0.3 . 1 . . . . 85 LEU N . 16894 1 301 . 1 1 77 77 GLY H H 1 7.853 0.020 . 1 . . . . 86 GLY H . 16894 1 302 . 1 1 77 77 GLY C C 13 173.547 0.3 . 1 . . . . 86 GLY C . 16894 1 303 . 1 1 77 77 GLY CA C 13 45.547 0.3 . 1 . . . . 86 GLY CA . 16894 1 304 . 1 1 77 77 GLY N N 15 108.457 0.3 . 1 . . . . 86 GLY N . 16894 1 305 . 1 1 78 78 ARG H H 1 7.293 0.020 . 1 . . . . 87 ARG H . 16894 1 306 . 1 1 78 78 ARG C C 13 174.093 0.3 . 1 . . . . 87 ARG C . 16894 1 307 . 1 1 78 78 ARG CA C 13 53.304 0.3 . 1 . . . . 87 ARG CA . 16894 1 308 . 1 1 78 78 ARG CB C 13 33.597 0.3 . 1 . . . . 87 ARG CB . 16894 1 309 . 1 1 78 78 ARG N N 15 114.044 0.3 . 1 . . . . 87 ARG N . 16894 1 310 . 1 1 79 79 GLN H H 1 8.531 0.020 . 1 . . . . 88 GLN H . 16894 1 311 . 1 1 79 79 GLN C C 13 175.339 0.3 . 1 . . . . 88 GLN C . 16894 1 312 . 1 1 79 79 GLN CA C 13 56.219 0.3 . 1 . . . . 88 GLN CA . 16894 1 313 . 1 1 79 79 GLN N N 15 116.923 0.3 . 1 . . . . 88 GLN N . 16894 1 314 . 1 1 80 80 SER H H 1 7.522 0.020 . 1 . . . . 89 SER H . 16894 1 315 . 1 1 80 80 SER CA C 13 56.165 0.3 . 1 . . . . 89 SER CA . 16894 1 316 . 1 1 80 80 SER N N 15 111.436 0.3 . 1 . . . . 89 SER N . 16894 1 317 . 1 1 81 81 PHE H H 1 8.23 0.020 . 1 . . . . 90 PHE H . 16894 1 318 . 1 1 81 81 PHE C C 13 170.114 0.3 . 1 . . . . 90 PHE C . 16894 1 319 . 1 1 81 81 PHE CA C 13 56.219 0.3 . 1 . . . . 90 PHE CA . 16894 1 320 . 1 1 81 81 PHE N N 15 116.282 0.3 . 1 . . . . 90 PHE N . 16894 1 321 . 1 1 82 82 SER H H 1 8.805 0.020 . 1 . . . . 91 SER H . 16894 1 322 . 1 1 82 82 SER CA C 13 54.276 0.3 . 1 . . . . 91 SER CA . 16894 1 323 . 1 1 82 82 SER N N 15 114.225 0.3 . 1 . . . . 91 SER N . 16894 1 324 . 1 1 83 83 VAL C C 13 175.365 0.3 . 1 . . . . 92 VAL C . 16894 1 325 . 1 1 83 83 VAL CA C 13 63.383 0.3 . 1 . . . . 92 VAL CA . 16894 1 326 . 1 1 84 84 LYS H H 1 7.875 0.020 . 1 . . . . 93 LYS H . 16894 1 327 . 1 1 84 84 LYS C C 13 176.148 0.3 . 1 . . . . 93 LYS C . 16894 1 328 . 1 1 84 84 LYS CA C 13 56.458 0.3 . 1 . . . . 93 LYS CA . 16894 1 329 . 1 1 84 84 LYS CB C 13 31.098 0.3 . 1 . . . . 93 LYS CB . 16894 1 330 . 1 1 84 84 LYS N N 15 117.232 0.3 . 1 . . . . 93 LYS N . 16894 1 331 . 1 1 85 85 ASP H H 1 7.313 0.020 . 1 . . . . 94 ASP H . 16894 1 332 . 1 1 85 85 ASP CA C 13 50.386 0.3 . 1 . . . . 94 ASP CA . 16894 1 333 . 1 1 85 85 ASP CB C 13 40.378 0.3 . 1 . . . . 94 ASP CB . 16894 1 334 . 1 1 85 85 ASP N N 15 115.864 0.3 . 1 . . . . 94 ASP N . 16894 1 335 . 1 1 86 86 PRO C C 13 176.18 0.3 . 1 . . . . 95 PRO C . 16894 1 336 . 1 1 86 86 PRO CA C 13 62.482 0.3 . 1 . . . . 95 PRO CA . 16894 1 337 . 1 1 86 86 PRO CB C 13 31.151 0.3 . 1 . . . . 95 PRO CB . 16894 1 338 . 1 1 87 87 SER H H 1 7.951 0.020 . 1 . . . . 96 SER H . 16894 1 339 . 1 1 87 87 SER CA C 13 63.81 0.3 . 1 . . . . 96 SER CA . 16894 1 340 . 1 1 87 87 SER CB C 13 60.946 0.3 . 1 . . . . 96 SER CB . 16894 1 341 . 1 1 87 87 SER N N 15 119.504 0.3 . 1 . . . . 96 SER N . 16894 1 342 . 1 1 88 88 PRO CA C 13 65.186 0.3 . 1 . . . . 97 PRO CA . 16894 1 343 . 1 1 88 88 PRO CB C 13 30.706 0.3 . 1 . . . . 97 PRO CB . 16894 1 344 . 1 1 89 89 LEU C C 13 177.648 0.3 . 1 . . . . 98 LEU C . 16894 1 345 . 1 1 89 89 LEU CA C 13 56.695 0.3 . 1 . . . . 98 LEU CA . 16894 1 346 . 1 1 89 89 LEU CB C 13 40.823 0.3 . 1 . . . . 98 LEU CB . 16894 1 347 . 1 1 90 90 TYR H H 1 7.522 0.020 . 1 . . . . 99 TYR H . 16894 1 348 . 1 1 90 90 TYR C C 13 178.143 0.3 . 1 . . . . 99 TYR C . 16894 1 349 . 1 1 90 90 TYR CA C 13 60.158 0.3 . 1 . . . . 99 TYR CA . 16894 1 350 . 1 1 90 90 TYR CB C 13 36.154 0.3 . 1 . . . . 99 TYR CB . 16894 1 351 . 1 1 90 90 TYR N N 15 118.638 0.3 . 1 . . . . 99 TYR N . 16894 1 352 . 1 1 91 91 ASP H H 1 7.954 0.020 . 1 . . . . 100 ASP H . 16894 1 353 . 1 1 91 91 ASP C C 13 177.106 0.3 . 1 . . . . 100 ASP C . 16894 1 354 . 1 1 91 91 ASP CA C 13 57.027 0.3 . 1 . . . . 100 ASP CA . 16894 1 355 . 1 1 91 91 ASP CB C 13 40.267 0.3 . 1 . . . . 100 ASP CB . 16894 1 356 . 1 1 91 91 ASP N N 15 119.552 0.3 . 1 . . . . 100 ASP N . 16894 1 357 . 1 1 92 92 MET H H 1 7.187 0.020 . 1 . . . . 101 MET H . 16894 1 358 . 1 1 92 92 MET C C 13 179.287 0.3 . 1 . . . . 101 MET C . 16894 1 359 . 1 1 92 92 MET CA C 13 58.552 0.3 . 1 . . . . 101 MET CA . 16894 1 360 . 1 1 92 92 MET CB C 13 30.484 0.3 . 1 . . . . 101 MET CB . 16894 1 361 . 1 1 92 92 MET N N 15 119.202 0.3 . 1 . . . . 101 MET N . 16894 1 362 . 1 1 93 93 LEU H H 1 8.381 0.020 . 1 . . . . 102 LEU H . 16894 1 363 . 1 1 93 93 LEU C C 13 177.894 0.3 . 1 . . . . 102 LEU C . 16894 1 364 . 1 1 93 93 LEU CA C 13 57.96 0.3 . 1 . . . . 102 LEU CA . 16894 1 365 . 1 1 93 93 LEU CB C 13 40.712 0.3 . 1 . . . . 102 LEU CB . 16894 1 366 . 1 1 93 93 LEU N N 15 122.345 0.3 . 1 . . . . 102 LEU N . 16894 1 367 . 1 1 94 94 ARG H H 1 7.787 0.020 . 1 . . . . 103 ARG H . 16894 1 368 . 1 1 94 94 ARG C C 13 178.109 0.3 . 1 . . . . 103 ARG C . 16894 1 369 . 1 1 94 94 ARG CA C 13 58.828 0.3 . 1 . . . . 103 ARG CA . 16894 1 370 . 1 1 94 94 ARG CB C 13 29.372 0.3 . 1 . . . . 103 ARG CB . 16894 1 371 . 1 1 94 94 ARG N N 15 117.538 0.3 . 1 . . . . 103 ARG N . 16894 1 372 . 1 1 95 95 LYS H H 1 7.065 0.020 . 1 . . . . 104 LYS H . 16894 1 373 . 1 1 95 95 LYS C C 13 176.909 0.3 . 1 . . . . 104 LYS C . 16894 1 374 . 1 1 95 95 LYS CA C 13 57.021 0.3 . 1 . . . . 104 LYS CA . 16894 1 375 . 1 1 95 95 LYS CB C 13 33.486 0.3 . 1 . . . . 104 LYS CB . 16894 1 376 . 1 1 95 95 LYS N N 15 115.012 0.3 . 1 . . . . 104 LYS N . 16894 1 377 . 1 1 96 96 ASN H H 1 7.543 0.020 . 1 . . . . 105 ASN H . 16894 1 378 . 1 1 96 96 ASN C C 13 172.157 0.3 . 1 . . . . 105 ASN C . 16894 1 379 . 1 1 96 96 ASN CA C 13 53.942 0.3 . 1 . . . . 105 ASN CA . 16894 1 380 . 1 1 96 96 ASN CB C 13 42.046 0.3 . 1 . . . . 105 ASN CB . 16894 1 381 . 1 1 96 96 ASN N N 15 114.999 0.3 . 1 . . . . 105 ASN N . 16894 1 382 . 1 1 97 97 LEU H H 1 7.343 0.020 . 1 . . . . 106 LEU H . 16894 1 383 . 1 1 97 97 LEU C C 13 175.072 0.3 . 1 . . . . 106 LEU C . 16894 1 384 . 1 1 97 97 LEU CA C 13 53.754 0.3 . 1 . . . . 106 LEU CA . 16894 1 385 . 1 1 97 97 LEU CB C 13 42.491 0.3 . 1 . . . . 106 LEU CB . 16894 1 386 . 1 1 97 97 LEU N N 15 119.176 0.3 . 1 . . . . 106 LEU N . 16894 1 387 . 1 1 98 98 VAL H H 1 8.098 0.020 . 1 . . . . 107 VAL H . 16894 1 388 . 1 1 98 98 VAL C C 13 175.528 0.3 . 1 . . . . 107 VAL C . 16894 1 389 . 1 1 98 98 VAL CA C 13 61.486 0.3 . 1 . . . . 107 VAL CA . 16894 1 390 . 1 1 98 98 VAL CB C 13 32.707 0.3 . 1 . . . . 107 VAL CB . 16894 1 391 . 1 1 98 98 VAL N N 15 122.883 0.3 . 1 . . . . 107 VAL N . 16894 1 392 . 1 1 99 99 THR H H 1 8.362 0.020 . 1 . . . . 108 THR H . 16894 1 393 . 1 1 99 99 THR C C 13 173.632 0.3 . 1 . . . . 108 THR C . 16894 1 394 . 1 1 99 99 THR CA C 13 61.714 0.3 . 1 . . . . 108 THR CA . 16894 1 395 . 1 1 99 99 THR CB C 13 69.174 0.3 . 1 . . . . 108 THR CB . 16894 1 396 . 1 1 99 99 THR N N 15 121.116 0.3 . 1 . . . . 108 THR N . 16894 1 397 . 1 1 100 100 LEU H H 1 8.191 0.020 . 1 . . . . 109 LEU H . 16894 1 398 . 1 1 100 100 LEU C C 13 175.9 0.3 . 1 . . . . 109 LEU C . 16894 1 399 . 1 1 100 100 LEU CA C 13 54.276 0.3 . 1 . . . . 109 LEU CA . 16894 1 400 . 1 1 100 100 LEU CB C 13 41.601 0.3 . 1 . . . . 109 LEU CB . 16894 1 401 . 1 1 100 100 LEU N N 15 125.974 0.3 . 1 . . . . 109 LEU N . 16894 1 402 . 1 1 101 101 ALA H H 1 8.126 0.020 . 1 . . . . 110 ALA H . 16894 1 403 . 1 1 101 101 ALA C C 13 176.2 0.3 . 1 . . . . 110 ALA C . 16894 1 404 . 1 1 101 101 ALA CA C 13 51.588 0.3 . 1 . . . . 110 ALA CA . 16894 1 405 . 1 1 101 101 ALA CB C 13 18.922 0.3 . 1 . . . . 110 ALA CB . 16894 1 406 . 1 1 101 101 ALA N N 15 125.668 0.3 . 1 . . . . 110 ALA N . 16894 1 407 . 1 1 102 102 THR H H 1 7.541 0.020 . 1 . . . . 111 THR H . 16894 1 408 . 1 1 102 102 THR CA C 13 62.465 0.3 . 1 . . . . 111 THR CA . 16894 1 409 . 1 1 102 102 THR CB C 13 70.285 0.3 . 1 . . . . 111 THR CB . 16894 1 410 . 1 1 102 102 THR N N 15 118.888 0.3 . 1 . . . . 111 THR N . 16894 1 stop_ save_