data_18876 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Complex of MDM2(3-109) and p73 TAD(10-25) ; _BMRB_accession_number 18876 _BMRB_flat_file_name bmr18876.str _Entry_type original _Submission_date 2012-12-05 _Accession_date 2012-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shin Jae-Sun . . 2 Ha Jihyang . . 3 Chi Seung-Wook . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 616 "13C chemical shifts" 384 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-01 original BMRB . stop_ _Original_release_date 2015-06-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural convergence of unstructured p53 family transactivation domains in MDM2 recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25591003 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shin Jae-Sun . . 2 Ha Ji-Hyang . . 3 Lee Dong-Hwa . . 4 Ryu Kyoung-Seok . . 5 Bae Kwang-Hee . . 6 Park Byoung-Chul . . 7 Park Sung-Goo . . 8 Yi Gwan-Su . . 9 Chi Seung-Wook . . stop_ _Journal_abbreviation 'Cell Cycle' _Journal_volume 14 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 533 _Page_last 543 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex of MDM2(3-109) and p73 TAD(10-25)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MDM2(3-109) $MDM2(3-109) p73_TAD(10-25) $p73_TAD(10-25) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MDM2(3-109) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 12275.353 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; NTNMSVPTDGAVTTSQIPAS EQETLVRPKPLLLKLLKSVG AQKDTYTMKEVLFYLGQYIM TKRLYDEKQQHIVYCSNDLL GDLFGVPSFSVKEHRKIYTM IYRNLVV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 ASN 2 4 THR 3 5 ASN 4 6 MET 5 7 SER 6 8 VAL 7 9 PRO 8 10 THR 9 11 ASP 10 12 GLY 11 13 ALA 12 14 VAL 13 15 THR 14 16 THR 15 17 SER 16 18 GLN 17 19 ILE 18 20 PRO 19 21 ALA 20 22 SER 21 23 GLU 22 24 GLN 23 25 GLU 24 26 THR 25 27 LEU 26 28 VAL 27 29 ARG 28 30 PRO 29 31 LYS 30 32 PRO 31 33 LEU 32 34 LEU 33 35 LEU 34 36 LYS 35 37 LEU 36 38 LEU 37 39 LYS 38 40 SER 39 41 VAL 40 42 GLY 41 43 ALA 42 44 GLN 43 45 LYS 44 46 ASP 45 47 THR 46 48 TYR 47 49 THR 48 50 MET 49 51 LYS 50 52 GLU 51 53 VAL 52 54 LEU 53 55 PHE 54 56 TYR 55 57 LEU 56 58 GLY 57 59 GLN 58 60 TYR 59 61 ILE 60 62 MET 61 63 THR 62 64 LYS 63 65 ARG 64 66 LEU 65 67 TYR 66 68 ASP 67 69 GLU 68 70 LYS 69 71 GLN 70 72 GLN 71 73 HIS 72 74 ILE 73 75 VAL 74 76 TYR 75 77 CYS 76 78 SER 77 79 ASN 78 80 ASP 79 81 LEU 80 82 LEU 81 83 GLY 82 84 ASP 83 85 LEU 84 86 PHE 85 87 GLY 86 88 VAL 87 89 PRO 88 90 SER 89 91 PHE 90 92 SER 91 93 VAL 92 94 LYS 93 95 GLU 94 96 HIS 95 97 ARG 96 98 LYS 97 99 ILE 98 100 TYR 99 101 THR 100 102 MET 101 103 ILE 102 104 TYR 103 105 ARG 104 106 ASN 105 107 LEU 106 108 VAL 107 109 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11569 MIP-MDM2 92.52 131 97.98 98.99 9.05e-64 BMRB 18755 entity_1 100.00 124 99.07 99.07 6.25e-69 BMRB 2410 "N-terminal domain of the human murine double minute clone 2 protein" 100.00 119 100.00 100.00 7.03e-72 PDB 1RV1 "Crystal Structure Of Human Mdm2 With An Imidazoline Inhibitor" 79.44 85 98.82 98.82 6.77e-53 PDB 1T4E "Structure Of Human Mdm2 In Complex With A Benzodiazepine Inhibitor" 86.92 96 100.00 100.00 2.34e-60 PDB 1T4F "Structure Of Human Mdm2 In Complex With An Optimized P53 Peptide" 86.92 110 100.00 100.00 1.01e-60 PDB 1YCR "Mdm2 Bound To The Transactivation Domain Of P53" 86.92 109 100.00 100.00 7.87e-61 PDB 1Z1M "Nmr Structure Of Unliganded Mdm2" 100.00 119 100.00 100.00 7.03e-72 PDB 2AXI "Hdm2 In Complex With A Beta-hairpin" 86.92 115 100.00 100.00 1.04e-60 PDB 2GV2 "Mdm2 In Complex With An 8-Mer P53 Peptide Analogue" 86.92 110 100.00 100.00 1.01e-60 PDB 2LZG "Nmr Structure Of Mdm2 (6-125) With Pip-1" 100.00 125 100.00 100.00 5.62e-72 PDB 2M86 "Solution Structure Of Hdm2 With Engineered Cyclotide" 86.92 129 100.00 100.00 8.96e-61 PDB 2MPS "Structure Of Complex Of Mdm2(3-109) And P73 Tad(10-25)" 100.00 107 100.00 100.00 8.78e-72 PDB 2RUH "Chemical Shift Assignments For Mip And Mdm2 In Bound State" 92.52 131 97.98 98.99 9.05e-64 PDB 3EQS "Crystal Structure Of Human Mdm2 In Complex With A 12-Mer Peptide Inhibitor" 79.44 85 100.00 100.00 5.12e-54 PDB 3G03 "Structure Of Human Mdm2 In Complex With High Affinity Peptide" 85.98 109 100.00 100.00 3.78e-60 PDB 3IUX "Crystal Structure Of Human Mdm2 In Complex With A Potent Miniature Protein Inhibitor (18-Residues)" 79.44 85 100.00 100.00 5.12e-54 PDB 3IWY "Crystal Structure Of Human Mdm2 Complexed With D-peptide (12 Residues)" 79.44 85 100.00 100.00 5.12e-54 PDB 3JZK "Crystal Structure Of Mdm2 With Chromenotriazolopyrimidine 1" 86.92 96 100.00 100.00 2.34e-60 PDB 3JZR "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdi6w)" 86.92 110 100.00 100.00 1.01e-60 PDB 3JZS "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdiq)" 80.37 86 100.00 100.00 7.67e-55 PDB 3LBK "Structure Of Human Mdm2 Protein In Complex With A Small Molecule Inhibitor" 85.98 95 98.91 98.91 9.94e-59 PDB 3LBL "Structure Of Human Mdm2 Protein In Complex With Mi-63-Analog" 85.98 95 100.00 100.00 8.20e-60 PDB 3LNJ "Crystal Structure Of Human Mdm2 In Complex With D-Peptide Inhibitor (Dpmi-Alpha)" 79.44 85 100.00 100.00 5.12e-54 PDB 3LNZ "Crystal Structure Of Human Mdm2 With A 12-Mer Peptide Inhibitor Pmi (N8a Mutant)" 79.44 85 100.00 100.00 5.12e-54 PDB 3TJ2 "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 85.98 95 100.00 100.00 8.20e-60 PDB 3TPX "Crystal Structure Of Human Mdm2 In Complex With A Trifluoromethylated D-peptide Inhibitor" 79.44 85 100.00 100.00 5.12e-54 PDB 3TU1 "Exhaustive Fluorine Scanning Towards Potent P53-Mdm2 Antagonist" 85.98 108 100.00 100.00 3.63e-60 PDB 3V3B "Structure Of The Stapled P53 Peptide Bound To Mdm2" 80.37 88 100.00 100.00 5.93e-55 PDB 3VBG "Structure Of Hdm2 With Dimer Inducing Indolyl Hydantoin Ro-2443" 79.44 85 98.82 98.82 6.77e-53 PDB 3VZV "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" 79.44 87 98.82 98.82 6.29e-53 PDB 3W69 "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" 79.44 87 98.82 98.82 6.29e-53 PDB 4DIJ "The Central Valine Concept Provides An Entry In A New Class Of Non Peptide Inhibitors Of The P53-Mdm2 Interaction" 86.92 96 98.92 98.92 2.60e-59 PDB 4ERE "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 23" 86.92 96 100.00 100.00 2.34e-60 PDB 4ERF "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 29 (Am- 8553)" 86.92 96 100.00 100.00 2.34e-60 PDB 4HBM "Ordering Of The N Terminus Of Human Mdm2 By Small Molecule Inhibitors" 97.20 120 100.00 100.00 1.98e-69 PDB 4HFZ "Crystal Structure Of An Mdm2/p53 Peptide Complex" 86.92 109 97.85 97.85 3.13e-59 PDB 4JV7 "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-bromophenyl)-4-methylmorpholin-3-one" 85.98 96 100.00 100.00 1.03e-59 PDB 4JV9 "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-chlorophenyl)-4-methylmorpholin-3-one" 85.98 96 100.00 100.00 1.03e-59 PDB 4JVE "Co-crystal Structure Of Mdm2 With Inhibitor (2r,3e)-2-[(2s,3r,6s)-2,3- Bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-" 85.98 96 100.00 100.00 1.03e-59 PDB 4JVR "Co-crystal Structure Of Mdm2 With Inhibitor (2's,3r,4's,5'r)-n-(2- Aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2- D" 85.98 96 100.00 100.00 1.03e-59 PDB 4JWR "Co-crystal Structure Of Mdm2 With Inhibitor {(2s,5r,6s)-6-(3- Chlorophenyl)-5-(4-chlorophenyl)-4-[(2s)-1-hydroxybutan-2-yl]-3- " 86.92 95 100.00 100.00 1.82e-60 PDB 4MDN "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 85.98 94 100.00 100.00 8.22e-60 PDB 4MDQ "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 79.44 86 100.00 100.00 4.63e-54 PDB 4OAS "Co-crystal Structure Of Mdm2 (17-111) In Complex With Compound 25" 86.92 96 100.00 100.00 2.34e-60 PDB 4OBA "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" 86.92 96 100.00 100.00 2.34e-60 PDB 4OCC "Co-crystal Structure Of Mdm2(17-111) In Complex With Compound 48" 86.92 96 100.00 100.00 2.34e-60 PDB 4ODE "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" 97.20 105 100.00 100.00 3.44e-69 PDB 4ODF "Co-crystal Structure Of Mdm2 With Inhibitor Compound 47" 97.20 105 100.00 100.00 3.44e-69 PDB 4OGN "Co-crystal Structure Of Mdm2 With Inhbitor Compound 3" 97.20 105 100.00 100.00 3.44e-69 PDB 4OGT "Co-crystal Structure Of Mdm2 With Inhbitor Compound 46" 97.20 105 100.00 100.00 3.44e-69 PDB 4OGV "Co-crystal Structure Of Mdm2 With Inhibitor Compound 49" 86.92 95 100.00 100.00 1.82e-60 PDB 4OQ3 "Tetra-substituted Imidazoles As A New Class Of Inhibitors Of The P53- Mdm2 Interaction" 86.92 96 98.92 98.92 2.60e-59 PDB 4QO4 "Co-crystal Structure Of Mdm2 (17-111) With Compound 16, {(3r,5r,6s)-5- (3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-(6-cyclopr" 86.92 96 100.00 100.00 2.34e-60 PDB 4QOC "Crystal Structure Of Compound 16 Bound To Mdm2(17-111), {(3r,5r,6s)-5- (3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-cyclopropy" 86.92 96 100.00 100.00 2.34e-60 PDB 4UMN "Structure Of A Stapled Peptide Antagonist Bound To Nutlin- Resistant Mdm2" 97.20 120 99.04 99.04 1.18e-68 PDB 4WT2 "Co-crystal Structure Of Mdm2 In Complex With Am-7209" 97.20 105 100.00 100.00 3.44e-69 PDB 4ZYC "Discovery Of Dihydroisoquinolinone Derivatives As Novel Inhibitors Of The P53-mdm2 Interaction With A Distinct Binding Mode: Hd" 86.92 96 98.92 98.92 2.60e-59 PDB 4ZYF "Discovery Of Nvp-cgm097 - A Highly Potent And Selective Mdm2 Inhibitor Undergoing Phase 1 Clinical Trials In P53wt Tumors: Hdm2" 86.92 96 100.00 100.00 2.34e-60 PDB 4ZYI "Discovery Of Nvp-cgm097 - A Highly Potent And Selective Mdm2 Inhibitor Undergoing Phase 1 Clinical Trials In P53wt Tumors: Hdm2" 86.92 96 100.00 100.00 2.34e-60 DBJ BAB11975 "MDM2 [Canis lupus familiaris]" 100.00 487 97.20 99.07 2.73e-65 DBJ BAF83030 "unnamed protein product [Homo sapiens]" 100.00 491 100.00 100.00 6.81e-69 DBJ BAJ17752 "Mdm2 p53 binding protein homolog [synthetic construct]" 100.00 497 100.00 100.00 7.70e-69 EMBL CAA78055 "p53 associated [Homo sapiens]" 100.00 491 100.00 100.00 6.81e-69 EMBL CAD23251 "MDM2 isoform KB9 [Homo sapiens]" 100.00 243 100.00 100.00 1.11e-70 EMBL CAD36959 "p53-binding protein [Homo sapiens]" 100.00 166 100.00 100.00 3.41e-71 EMBL CAD79457 "HDM2-HD3 protein [Homo sapiens]" 55.14 69 100.00 100.00 1.61e-32 EMBL CAH89564 "hypothetical protein [Pongo abelii]" 100.00 497 100.00 100.00 8.75e-69 GB AAA60568 "p53 associated [Homo sapiens]" 100.00 491 100.00 100.00 6.81e-69 GB AAF28866 "double minute 2 protein [Equus caballus]" 100.00 491 97.20 99.07 1.55e-66 GB AAG42840 "MDM2 [Canis lupus familiaris]" 100.00 487 97.20 99.07 2.73e-65 GB AAI42265 "MDM2 protein [Bos taurus]" 100.00 492 97.20 99.07 1.54e-66 GB AAI48523 "Mdm2 p53 binding protein homolog (mouse), partial [synthetic construct]" 100.00 497 100.00 100.00 7.70e-69 PRF 1814460A "p53-associated protein" 100.00 491 100.00 100.00 6.81e-69 REF NP_001003103 "E3 ubiquitin-protein ligase Mdm2 [Canis lupus familiaris]" 100.00 487 97.20 99.07 2.73e-65 REF NP_001092577 "E3 ubiquitin-protein ligase Mdm2 [Bos taurus]" 100.00 492 97.20 99.07 1.54e-66 REF NP_001124685 "E3 ubiquitin-protein ligase Mdm2 [Pongo abelii]" 100.00 497 100.00 100.00 8.75e-69 REF NP_001138809 "E3 ubiquitin-protein ligase Mdm2 isoform g [Homo sapiens]" 100.00 444 100.00 100.00 3.57e-69 REF NP_001138811 "E3 ubiquitin-protein ligase Mdm2 isoform h [Homo sapiens]" 100.00 442 100.00 100.00 4.22e-69 SP P56951 "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; Short=Edm2; AltName: Full=p53-binding pr" 100.00 491 97.20 99.07 1.55e-66 SP Q00987 "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; Short=Hdm2; AltName: Full=Oncoprotein Md" 100.00 491 100.00 100.00 6.81e-69 stop_ save_ save_p73_TAD(10-25) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1791.864 _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence ; DGGTTFEHLWSSLEPD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 115 ASP 2 116 GLY 3 117 GLY 4 118 THR 5 119 THR 6 120 PHE 7 121 GLU 8 122 HIS 9 123 LEU 10 124 TRP 11 125 SER 12 126 SER 13 127 LEU 14 128 GLU 15 129 PRO 16 130 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MDM2(3-109) Human 9606 Eukaryota Metazoa Homo sapiens $p73_TAD(10-25) Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MDM2(3-109) 'recombinant technology' . Escherichia coli . pET $p73_TAD(10-25) 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MDM2-p73TAD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MDM2(3-109) 0.9 mM '[U-95% 13C; U-95% 15N]' $p73_TAD(10-25) 0.9 mM '[U-95% 13C; U-95% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . 'Guntert, Mumenthaler and Wuthrich' . . 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $MDM2-p73TAD save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $MDM2-p73TAD save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $MDM2-p73TAD save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $MDM2-p73TAD save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $MDM2-p73TAD save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $MDM2-p73TAD save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $MDM2-p73TAD save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $MDM2-p73TAD save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $MDM2-p73TAD save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $MDM2-p73TAD save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $MDM2-p73TAD save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0 na indirect . . . . water H 1 protons ppm 0 na direct . . . 1 water N 15 protons ppm 0 na indirect . . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $MDM2-p73TAD stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MDM2(3-109) _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 2 THR HA H 4.300 0.020 1 2 4 2 THR HG2 H 1.181 0.020 1 3 4 2 THR CA C 61.960 0.400 1 4 4 2 THR CB C 69.667 0.400 1 5 4 2 THR CG2 C 20.742 0.400 1 6 5 3 ASN H H 8.547 0.020 1 7 5 3 ASN HA H 4.703 0.020 1 8 5 3 ASN HB2 H 2.859 0.020 2 9 5 3 ASN HB3 H 2.775 0.020 2 10 5 3 ASN CA C 53.451 0.400 1 11 5 3 ASN CB C 38.633 0.400 1 12 5 3 ASN N N 120.955 0.400 1 13 6 4 MET H H 8.376 0.020 1 14 6 4 MET HA H 4.508 0.020 1 15 6 4 MET HB2 H 2.124 0.020 2 16 6 4 MET HB3 H 1.968 0.020 2 17 6 4 MET CA C 55.464 0.400 1 18 6 4 MET CB C 32.690 0.400 1 19 6 4 MET N N 120.865 0.400 1 20 7 5 SER H H 8.383 0.020 1 21 7 5 SER HA H 4.447 0.020 1 22 7 5 SER HB2 H 3.843 0.020 1 23 7 5 SER HB3 H 3.843 0.020 1 24 7 5 SER CA C 58.409 0.400 1 25 7 5 SER CB C 63.762 0.400 1 26 7 5 SER N N 117.571 0.400 1 27 8 6 VAL H H 8.230 0.020 1 28 8 6 VAL HA H 4.445 0.020 1 29 8 6 VAL HB H 2.078 0.020 1 30 8 6 VAL HG1 H 0.959 0.020 2 31 8 6 VAL HG2 H 0.921 0.020 2 32 8 6 VAL CA C 59.848 0.400 1 33 8 6 VAL CB C 32.663 0.400 1 34 8 6 VAL CG1 C 21.040 0.400 1 35 8 6 VAL CG2 C 20.290 0.400 1 36 8 6 VAL N N 123.292 0.400 1 37 9 7 PRO HA H 4.479 0.020 1 38 9 7 PRO HB2 H 2.313 0.020 2 39 9 7 PRO HB3 H 1.932 0.020 2 40 9 7 PRO HG2 H 2.036 0.020 2 41 9 7 PRO HG3 H 1.981 0.020 2 42 9 7 PRO HD2 H 3.874 0.020 2 43 9 7 PRO HD3 H 3.687 0.020 2 44 9 7 PRO CA C 63.289 0.400 1 45 9 7 PRO CB C 32.259 0.400 1 46 9 7 PRO CG C 27.471 0.400 1 47 9 7 PRO CD C 51.119 0.400 1 48 10 8 THR H H 8.366 0.020 1 49 10 8 THR HA H 4.308 0.020 1 50 10 8 THR HB H 4.250 0.020 1 51 10 8 THR HG2 H 1.214 0.020 1 52 10 8 THR CA C 61.922 0.400 1 53 10 8 THR CB C 69.803 0.400 1 54 10 8 THR CG2 C 21.921 0.400 1 55 10 8 THR N N 114.464 0.400 1 56 11 9 ASP H H 8.405 0.020 1 57 11 9 ASP HA H 4.596 0.020 1 58 11 9 ASP HB2 H 2.689 0.020 1 59 11 9 ASP HB3 H 2.689 0.020 1 60 11 9 ASP CA C 54.476 0.400 1 61 11 9 ASP CB C 41.106 0.400 1 62 11 9 ASP N N 122.670 0.400 1 63 12 10 GLY H H 8.417 0.020 1 64 12 10 GLY HA2 H 3.913 0.020 2 65 12 10 GLY HA3 H 3.920 0.020 2 66 12 10 GLY CA C 45.317 0.400 1 67 12 10 GLY N N 109.721 0.400 1 68 13 11 ALA H H 8.171 0.020 1 69 13 11 ALA HA H 4.321 0.020 1 70 13 11 ALA HB H 1.370 0.020 1 71 13 11 ALA CA C 52.513 0.400 1 72 13 11 ALA CB C 19.270 0.400 1 73 13 11 ALA N N 123.725 0.400 1 74 14 12 VAL H H 8.253 0.020 1 75 14 12 VAL HA H 4.180 0.020 1 76 14 12 VAL HB H 2.084 0.020 1 77 14 12 VAL HG1 H 0.942 0.020 2 78 14 12 VAL HG2 H 0.948 0.020 2 79 14 12 VAL CA C 62.268 0.400 1 80 14 12 VAL CB C 32.799 0.400 1 81 14 12 VAL CG1 C 21.265 0.400 1 82 14 12 VAL CG2 C 20.787 0.400 1 83 14 12 VAL N N 119.783 0.400 1 84 15 13 THR H H 8.399 0.020 1 85 15 13 THR HA H 4.442 0.020 1 86 15 13 THR HB H 4.238 0.020 1 87 15 13 THR HG2 H 1.202 0.020 1 88 15 13 THR CA C 61.689 0.400 1 89 15 13 THR CB C 69.813 0.400 1 90 15 13 THR CG2 C 21.504 0.400 1 91 15 13 THR N N 118.563 0.400 1 92 16 14 THR H H 8.265 0.020 1 93 16 14 THR CA C 61.762 0.400 1 94 16 14 THR CB C 69.914 0.400 1 95 16 14 THR N N 116.582 0.400 1 96 18 16 GLN HA H 4.330 0.020 1 97 18 16 GLN HB2 H 2.072 0.020 2 98 18 16 GLN HB3 H 1.927 0.020 2 99 18 16 GLN HG2 H 2.321 0.020 1 100 18 16 GLN HG3 H 2.321 0.020 1 101 18 16 GLN CA C 55.618 0.400 1 102 18 16 GLN CB C 29.551 0.400 1 103 18 16 GLN CG C 33.813 0.400 1 104 19 17 ILE H H 8.311 0.020 1 105 19 17 ILE HA H 4.391 0.020 1 106 19 17 ILE HB H 1.822 0.020 1 107 19 17 ILE HG12 H 1.476 0.020 2 108 19 17 ILE HG13 H 1.151 0.020 2 109 19 17 ILE HG2 H 0.926 0.020 1 110 19 17 ILE HD1 H 0.829 0.020 1 111 19 17 ILE CA C 58.717 0.400 1 112 19 17 ILE CB C 38.465 0.400 1 113 19 17 ILE CG1 C 26.984 0.400 1 114 19 17 ILE CG2 C 16.900 0.400 1 115 19 17 ILE CD1 C 12.609 0.400 1 116 19 17 ILE N N 124.521 0.400 1 117 20 18 PRO HA H 4.383 0.020 1 118 20 18 PRO HB2 H 2.304 0.020 2 119 20 18 PRO HB3 H 1.892 0.020 2 120 20 18 PRO HG2 H 2.022 0.020 2 121 20 18 PRO HG3 H 1.983 0.020 2 122 20 18 PRO HD2 H 3.890 0.020 2 123 20 18 PRO HD3 H 3.645 0.020 2 124 20 18 PRO CA C 63.079 0.400 1 125 20 18 PRO CB C 32.211 0.400 1 126 20 18 PRO CG C 27.462 0.400 1 127 20 18 PRO CD C 51.111 0.400 1 128 21 19 ALA H H 8.583 0.020 1 129 21 19 ALA HA H 4.251 0.020 1 130 21 19 ALA HB H 1.405 0.020 1 131 21 19 ALA CA C 52.951 0.400 1 132 21 19 ALA CB C 19.009 0.400 1 133 21 19 ALA N N 125.242 0.400 1 134 22 20 SER H H 8.399 0.020 1 135 22 20 SER HA H 3.851 0.020 1 136 22 20 SER HB2 H 4.391 0.020 1 137 22 20 SER HB3 H 4.391 0.020 1 138 22 20 SER CA C 58.460 0.400 1 139 22 20 SER CB C 63.744 0.400 1 140 22 20 SER N N 114.635 0.400 1 141 23 21 GLU H H 8.488 0.020 1 142 23 21 GLU HA H 4.313 0.020 1 143 23 21 GLU HB2 H 2.102 0.020 2 144 23 21 GLU HB3 H 1.935 0.020 2 145 23 21 GLU CA C 56.549 0.400 1 146 23 21 GLU CB C 29.947 0.400 1 147 23 21 GLU N N 122.663 0.400 1 148 24 22 GLN H H 8.327 0.020 1 149 24 22 GLN CA C 56.388 0.400 1 150 24 22 GLN CB C 29.579 0.400 1 151 24 22 GLN N N 120.746 0.400 1 152 25 23 GLU CA C 56.318 0.400 1 153 25 23 GLU CB C 30.668 0.400 1 154 26 24 THR H H 8.368 0.020 1 155 26 24 THR HA H 4.118 0.020 1 156 26 24 THR HB H 4.246 0.020 1 157 26 24 THR HG2 H 1.231 0.020 1 158 26 24 THR CA C 63.422 0.400 1 159 26 24 THR CB C 69.839 0.400 1 160 26 24 THR CG2 C 21.576 0.400 1 161 26 24 THR N N 118.733 0.400 1 162 27 25 LEU H H 8.467 0.020 1 163 27 25 LEU HA H 4.759 0.020 1 164 27 25 LEU HB2 H 1.726 0.020 2 165 27 25 LEU HB3 H 1.239 0.020 2 166 27 25 LEU HG H 1.638 0.020 1 167 27 25 LEU HD1 H 0.848 0.020 2 168 27 25 LEU HD2 H 0.724 0.020 2 169 27 25 LEU CA C 53.926 0.400 1 170 27 25 LEU CB C 43.175 0.400 1 171 27 25 LEU CG C 26.885 0.400 1 172 27 25 LEU CD1 C 25.336 0.400 1 173 27 25 LEU CD2 C 23.470 0.400 1 174 27 25 LEU N N 126.160 0.400 1 175 28 26 VAL H H 9.896 0.020 1 176 28 26 VAL HA H 4.722 0.020 1 177 28 26 VAL HB H 2.198 0.020 1 178 28 26 VAL HG1 H 0.892 0.020 2 179 28 26 VAL HG2 H 0.742 0.020 2 180 28 26 VAL CA C 59.080 0.400 1 181 28 26 VAL CB C 34.392 0.400 1 182 28 26 VAL CG1 C 21.148 0.400 1 183 28 26 VAL CG2 C 18.412 0.400 1 184 28 26 VAL N N 117.252 0.400 1 185 29 27 ARG H H 9.111 0.020 1 186 29 27 ARG HA H 5.218 0.020 1 187 29 27 ARG HB2 H 2.001 0.020 2 188 29 27 ARG HB3 H 1.751 0.020 2 189 29 27 ARG HG2 H 1.646 0.020 2 190 29 27 ARG HG3 H 1.497 0.020 2 191 29 27 ARG HD2 H 3.308 0.020 2 192 29 27 ARG HD3 H 3.053 0.020 2 193 29 27 ARG CA C 52.544 0.400 1 194 29 27 ARG CB C 32.751 0.400 1 195 29 27 ARG CG C 27.584 0.400 1 196 29 27 ARG CD C 43.363 0.400 1 197 29 27 ARG N N 122.567 0.400 1 198 32 30 PRO HA H 4.094 0.020 1 199 32 30 PRO HB2 H 2.388 0.020 2 200 32 30 PRO HB3 H 1.924 0.020 2 201 32 30 PRO HG2 H 2.204 0.020 1 202 32 30 PRO CA C 67.170 0.400 1 203 32 30 PRO CB C 32.741 0.400 1 204 32 30 PRO CG C 27.739 0.400 1 205 32 30 PRO CD C 50.285 0.400 1 206 33 31 LEU H H 8.806 0.020 1 207 33 31 LEU HA H 4.208 0.020 1 208 33 31 LEU HB2 H 1.801 0.020 2 209 33 31 LEU HB3 H 1.511 0.020 2 210 33 31 LEU HG H 1.653 0.020 1 211 33 31 LEU HD1 H 0.923 0.020 2 212 33 31 LEU HD2 H 0.831 0.020 2 213 33 31 LEU CA C 58.299 0.400 1 214 33 31 LEU CB C 41.232 0.400 1 215 33 31 LEU CG C 27.168 0.400 1 216 33 31 LEU CD1 C 24.589 0.400 1 217 33 31 LEU CD2 C 23.469 0.400 1 218 33 31 LEU N N 118.835 0.400 1 219 34 32 LEU H H 7.749 0.020 1 220 34 32 LEU HA H 4.055 0.020 1 221 34 32 LEU HB2 H 1.402 0.020 1 222 34 32 LEU HG H 1.449 0.020 1 223 34 32 LEU HD1 H 0.870 0.020 2 224 34 32 LEU HD2 H 0.839 0.020 2 225 34 32 LEU CA C 57.006 0.400 1 226 34 32 LEU CB C 40.439 0.400 1 227 34 32 LEU CG C 27.443 0.400 1 228 34 32 LEU CD1 C 26.077 0.400 1 229 34 32 LEU CD2 C 22.927 0.400 1 230 34 32 LEU N N 119.527 0.400 1 231 35 33 LEU H H 8.667 0.020 1 232 35 33 LEU HA H 3.830 0.020 1 233 35 33 LEU HB2 H 1.932 0.020 2 234 35 33 LEU HB3 H 1.396 0.020 2 235 35 33 LEU HG H 1.582 0.020 1 236 35 33 LEU HD1 H 1.040 0.020 2 237 35 33 LEU HD2 H 1.179 0.020 2 238 35 33 LEU CA C 58.219 0.400 1 239 35 33 LEU CB C 41.507 0.400 1 240 35 33 LEU CG C 26.569 0.400 1 241 35 33 LEU CD1 C 25.292 0.400 1 242 35 33 LEU CD2 C 23.934 0.400 1 243 35 33 LEU N N 119.928 0.400 1 244 36 34 LYS H H 7.953 0.020 1 245 36 34 LYS HA H 3.848 0.020 1 246 36 34 LYS HB2 H 2.074 0.020 2 247 36 34 LYS HB3 H 1.904 0.020 2 248 36 34 LYS HG2 H 1.516 0.020 2 249 36 34 LYS HG3 H 1.264 0.020 2 250 36 34 LYS HD2 H 2.943 0.020 1 251 36 34 LYS HD3 H 2.943 0.020 1 252 36 34 LYS CA C 59.677 0.400 1 253 36 34 LYS CB C 32.300 0.400 1 254 36 34 LYS CG C 24.901 0.400 1 255 36 34 LYS CD C 29.859 0.400 1 256 36 34 LYS CE C 41.897 0.400 1 257 36 34 LYS N N 118.343 0.400 1 258 37 35 LEU H H 7.523 0.020 1 259 37 35 LEU HA H 3.706 0.020 1 260 37 35 LEU HB2 H 1.492 0.020 1 261 37 35 LEU HB3 H 1.492 0.020 1 262 37 35 LEU HG H 0.861 0.020 1 263 37 35 LEU HD1 H 0.222 0.020 2 264 37 35 LEU HD2 H 0.050 0.020 2 265 37 35 LEU CA C 59.875 0.400 1 266 37 35 LEU CB C 41.170 0.400 1 267 37 35 LEU CG C 27.428 0.400 1 268 37 35 LEU CD1 C 24.597 0.400 1 269 37 35 LEU CD2 C 27.494 0.400 1 270 37 35 LEU N N 121.579 0.400 1 271 38 36 LEU H H 8.376 0.020 1 272 38 36 LEU HA H 3.591 0.020 1 273 38 36 LEU HB2 H 1.676 0.020 2 274 38 36 LEU HB3 H 0.901 0.020 2 275 38 36 LEU HG H 1.836 0.020 1 276 38 36 LEU HD1 H 0.555 0.020 2 277 38 36 LEU HD2 H 0.225 0.020 2 278 38 36 LEU CA C 58.117 0.400 1 279 38 36 LEU CB C 39.584 0.400 1 280 38 36 LEU CG C 26.009 0.400 1 281 38 36 LEU CD1 C 22.831 0.400 1 282 38 36 LEU CD2 C 25.700 0.400 1 283 38 36 LEU N N 120.817 0.400 1 284 39 37 LYS H H 8.825 0.020 1 285 39 37 LYS HA H 4.305 0.020 1 286 39 37 LYS HB2 H 1.828 0.020 1 287 39 37 LYS HB3 H 1.828 0.020 1 288 39 37 LYS CA C 59.290 0.400 1 289 39 37 LYS CB C 32.095 0.400 1 290 39 37 LYS CG C 25.883 0.400 1 291 39 37 LYS CD C 29.585 0.400 1 292 39 37 LYS N N 117.615 0.400 1 293 40 38 SER H H 7.968 0.020 1 294 40 38 SER HA H 4.417 0.020 1 295 40 38 SER HB2 H 4.167 0.020 1 296 40 38 SER HB3 H 4.167 0.020 1 297 40 38 SER CA C 61.764 0.400 1 298 40 38 SER CB C 62.840 0.400 1 299 40 38 SER N N 117.257 0.400 1 300 41 39 VAL H H 7.257 0.020 1 301 41 39 VAL HA H 4.797 0.020 1 302 41 39 VAL HB H 2.767 0.020 1 303 41 39 VAL HG1 H 1.295 0.020 2 304 41 39 VAL HG2 H 1.053 0.020 2 305 41 39 VAL CA C 60.545 0.400 1 306 41 39 VAL CB C 30.873 0.400 1 307 41 39 VAL CG1 C 19.742 0.400 1 308 41 39 VAL CG2 C 22.374 0.400 1 309 41 39 VAL N N 112.959 0.400 1 310 42 40 GLY H H 7.489 0.020 1 311 42 40 GLY HA2 H 4.494 0.020 2 312 42 40 GLY HA3 H 3.726 0.020 2 313 42 40 GLY CA C 45.513 0.400 1 314 42 40 GLY N N 106.007 0.400 1 315 43 41 ALA H H 7.285 0.020 1 316 43 41 ALA HA H 4.005 0.020 1 317 43 41 ALA HB H 0.577 0.020 1 318 43 41 ALA CA C 53.438 0.400 1 319 43 41 ALA CB C 18.598 0.400 1 320 43 41 ALA N N 125.114 0.400 1 321 44 42 GLN H H 8.881 0.020 1 322 44 42 GLN HA H 4.596 0.020 1 323 44 42 GLN HB2 H 2.350 0.020 2 324 44 42 GLN HB3 H 1.817 0.020 2 325 44 42 GLN HG2 H 2.446 0.020 2 326 44 42 GLN HG3 H 2.340 0.020 2 327 44 42 GLN CA C 55.699 0.400 1 328 44 42 GLN CB C 31.343 0.400 1 329 44 42 GLN CG C 33.560 0.400 1 330 44 42 GLN N N 117.389 0.400 1 331 45 43 LYS H H 7.383 0.020 1 332 45 43 LYS HA H 4.712 0.020 1 333 45 43 LYS HB2 H 1.740 0.020 2 334 45 43 LYS HB3 H 1.374 0.020 2 335 45 43 LYS HG2 H 1.266 0.020 2 336 45 43 LYS HG3 H 1.132 0.020 2 337 45 43 LYS HE2 H 2.903 0.020 1 338 45 43 LYS HE3 H 2.903 0.020 1 339 45 43 LYS CA C 55.501 0.400 1 340 45 43 LYS CB C 35.143 0.400 1 341 45 43 LYS CG C 24.437 0.400 1 342 45 43 LYS CD C 29.720 0.400 1 343 45 43 LYS CE C 41.598 0.400 1 344 45 43 LYS N N 117.973 0.400 1 345 46 44 ASP HA H 4.980 0.020 1 346 46 44 ASP HB2 H 2.723 0.020 2 347 46 44 ASP HB3 H 2.647 0.020 2 348 46 44 ASP CA C 55.167 0.400 1 349 46 44 ASP CB C 42.182 0.400 1 350 47 45 THR H H 6.966 0.020 1 351 47 45 THR HA H 5.025 0.020 1 352 47 45 THR HB H 3.996 0.020 1 353 47 45 THR HG2 H 1.074 0.020 1 354 47 45 THR CA C 59.584 0.400 1 355 47 45 THR CB C 71.849 0.400 1 356 47 45 THR CG2 C 21.940 0.400 1 357 47 45 THR N N 109.235 0.400 1 358 48 46 TYR H H 8.635 0.020 1 359 48 46 TYR HA H 4.924 0.020 1 360 48 46 TYR HB2 H 3.652 0.020 2 361 48 46 TYR HB3 H 2.135 0.020 2 362 48 46 TYR CA C 57.810 0.400 1 363 48 46 TYR CB C 46.248 0.400 1 364 48 46 TYR N N 117.638 0.400 1 365 49 47 THR H H 9.277 0.020 1 366 49 47 THR HA H 5.112 0.020 1 367 49 47 THR HB H 4.806 0.020 1 368 49 47 THR HG2 H 1.274 0.020 1 369 49 47 THR CA C 60.730 0.400 1 370 49 47 THR CB C 70.803 0.400 1 371 49 47 THR CG2 C 22.449 0.400 1 372 49 47 THR N N 111.656 0.400 1 373 50 48 MET H H 9.554 0.020 1 374 50 48 MET HA H 4.481 0.020 1 375 50 48 MET HE H 1.891 0.020 1 376 50 48 MET CA C 57.190 0.400 1 377 50 48 MET CB C 29.949 0.400 1 378 50 48 MET CE C 16.293 0.400 1 379 50 48 MET N N 121.950 0.400 1 380 51 49 LYS H H 8.478 0.020 1 381 51 49 LYS HA H 3.965 0.020 1 382 51 49 LYS HB2 H 1.884 0.020 2 383 51 49 LYS HB3 H 1.827 0.020 2 384 51 49 LYS HG2 H 1.575 0.020 2 385 51 49 LYS HG3 H 1.419 0.020 2 386 51 49 LYS CA C 60.249 0.400 1 387 51 49 LYS CB C 32.595 0.400 1 388 51 49 LYS CG C 25.448 0.400 1 389 51 49 LYS CD C 29.440 0.400 1 390 51 49 LYS N N 118.032 0.400 1 391 52 50 GLU H H 8.047 0.020 1 392 52 50 GLU CA C 59.621 0.400 1 393 52 50 GLU CB C 31.733 0.400 1 394 52 50 GLU N N 120.286 0.400 1 395 53 51 VAL H H 8.383 0.020 1 396 53 51 VAL HA H 3.388 0.020 1 397 53 51 VAL HB H 2.488 0.020 1 398 53 51 VAL HG1 H 0.842 0.020 2 399 53 51 VAL HG2 H 0.852 0.020 2 400 53 51 VAL CA C 68.130 0.400 1 401 53 51 VAL CB C 31.205 0.400 1 402 53 51 VAL CG1 C 22.658 0.400 1 403 53 51 VAL CG2 C 21.693 0.400 1 404 53 51 VAL N N 119.733 0.400 1 405 54 52 LEU H H 8.612 0.020 1 406 54 52 LEU HG H 1.746 0.020 1 407 54 52 LEU HD1 H 0.571 0.020 2 408 54 52 LEU HD2 H 0.722 0.020 2 409 54 52 LEU CA C 58.490 0.400 1 410 54 52 LEU CB C 41.216 0.400 1 411 54 52 LEU CG C 27.139 0.400 1 412 54 52 LEU CD1 C 23.018 0.400 1 413 54 52 LEU CD2 C 25.811 0.400 1 414 54 52 LEU N N 117.367 0.400 1 415 55 53 PHE H H 8.427 0.020 1 416 55 53 PHE HA H 4.433 0.020 1 417 55 53 PHE HB2 H 3.286 0.020 2 418 55 53 PHE HB3 H 3.116 0.020 2 419 55 53 PHE CA C 61.653 0.400 1 420 55 53 PHE CB C 38.700 0.400 1 421 55 53 PHE N N 122.765 0.400 1 422 56 54 TYR H H 8.628 0.020 1 423 56 54 TYR HA H 3.942 0.020 1 424 56 54 TYR HB2 H 2.969 0.020 2 425 56 54 TYR HB3 H 2.799 0.020 2 426 56 54 TYR HD1 H 7.187 0.020 1 427 56 54 TYR HD2 H 7.187 0.020 1 428 56 54 TYR HE1 H 7.041 0.020 1 429 56 54 TYR HE2 H 7.041 0.020 1 430 56 54 TYR CA C 62.948 0.400 1 431 56 54 TYR CB C 38.727 0.400 1 432 56 54 TYR CD1 C 133.298 0.400 1 433 56 54 TYR N N 119.383 0.400 1 434 57 55 LEU H H 8.866 0.020 1 435 57 55 LEU HA H 3.944 0.020 1 436 57 55 LEU HB2 H 1.921 0.020 2 437 57 55 LEU HB3 H 1.814 0.020 2 438 57 55 LEU HG H 1.760 0.020 1 439 57 55 LEU HD1 H 0.869 0.020 2 440 57 55 LEU HD2 H 0.842 0.020 2 441 57 55 LEU CA C 58.326 0.400 1 442 57 55 LEU CB C 42.771 0.400 1 443 57 55 LEU CG C 27.087 0.400 1 444 57 55 LEU CD1 C 25.272 0.400 1 445 57 55 LEU CD2 C 25.371 0.400 1 446 57 55 LEU N N 120.850 0.400 1 447 58 56 GLY H H 8.354 0.020 1 448 58 56 GLY HA2 H 3.228 0.020 2 449 58 56 GLY HA3 H 2.483 0.020 2 450 58 56 GLY CA C 46.351 0.400 1 451 58 56 GLY N N 106.768 0.400 1 452 59 57 GLN H H 7.668 0.020 1 453 59 57 GLN HA H 3.854 0.020 1 454 59 57 GLN HB2 H 2.103 0.020 1 455 59 57 GLN HB3 H 2.103 0.020 1 456 59 57 GLN HG2 H 1.917 0.020 2 457 59 57 GLN HG3 H 1.679 0.020 2 458 59 57 GLN HE21 H 7.385 0.020 2 459 59 57 GLN HE22 H 6.985 0.020 2 460 59 57 GLN CA C 58.288 0.400 1 461 59 57 GLN CB C 28.461 0.400 1 462 59 57 GLN CG C 33.866 0.400 1 463 59 57 GLN N N 119.028 0.400 1 464 59 57 GLN NE2 N 115.680 0.400 1 465 60 58 TYR H H 8.652 0.020 1 466 60 58 TYR HD1 H 6.686 0.020 1 467 60 58 TYR HD2 H 6.686 0.020 1 468 60 58 TYR HE1 H 6.307 0.020 1 469 60 58 TYR HE2 H 6.307 0.020 1 470 60 58 TYR CA C 62.800 0.400 1 471 60 58 TYR CB C 38.530 0.400 1 472 60 58 TYR CD2 C 117.757 0.400 1 473 60 58 TYR CE1 C 133.077 0.400 1 474 60 58 TYR N N 123.972 0.400 1 475 61 59 ILE H H 8.033 0.020 1 476 61 59 ILE HA H 3.070 0.020 1 477 61 59 ILE HB H 1.389 0.020 1 478 61 59 ILE HG12 H 0.142 0.020 1 479 61 59 ILE HG13 H 0.142 0.020 1 480 61 59 ILE HG2 H 0.137 0.020 1 481 61 59 ILE HD1 H 0.551 0.020 1 482 61 59 ILE CA C 65.899 0.400 1 483 61 59 ILE CB C 37.826 0.400 1 484 61 59 ILE CG1 C 30.566 0.400 1 485 61 59 ILE CG2 C 19.061 0.400 1 486 61 59 ILE CD1 C 14.579 0.400 1 487 61 59 ILE N N 118.923 0.400 1 488 62 60 MET H H 8.188 0.020 1 489 62 60 MET HA H 3.961 0.020 1 490 62 60 MET HB2 H 2.150 0.020 1 491 62 60 MET HB3 H 2.150 0.020 1 492 62 60 MET HG2 H 2.687 0.020 2 493 62 60 MET HG3 H 2.496 0.020 2 494 62 60 MET CA C 59.671 0.400 1 495 62 60 MET CB C 33.546 0.400 1 496 62 60 MET CG C 32.733 0.400 1 497 62 60 MET N N 116.136 0.400 1 498 63 61 THR H H 8.561 0.020 1 499 63 61 THR HA H 3.947 0.020 1 500 63 61 THR HB H 4.093 0.020 1 501 63 61 THR HG2 H 1.252 0.020 1 502 63 61 THR CA C 66.131 0.400 1 503 63 61 THR CB C 69.288 0.400 1 504 63 61 THR CG2 C 21.319 0.400 1 505 63 61 THR N N 115.445 0.400 1 506 64 62 LYS H H 7.566 0.020 1 507 64 62 LYS HA H 3.995 0.020 1 508 64 62 LYS HB2 H 1.553 0.020 2 509 64 62 LYS HB3 H 1.217 0.020 2 510 64 62 LYS HG2 H 0.981 0.020 2 511 64 62 LYS HG3 H 0.809 0.020 2 512 64 62 LYS HD2 H 1.213 0.020 2 513 64 62 LYS HD3 H 1.080 0.020 2 514 64 62 LYS HE2 H 2.795 0.020 1 515 64 62 LYS HE3 H 2.795 0.020 1 516 64 62 LYS CA C 56.222 0.400 1 517 64 62 LYS CB C 31.144 0.400 1 518 64 62 LYS CG C 24.936 0.400 1 519 64 62 LYS CD C 28.488 0.400 1 520 64 62 LYS CE C 41.963 0.400 1 521 64 62 LYS N N 118.359 0.400 1 522 65 63 ARG H H 7.495 0.020 1 523 65 63 ARG HA H 3.272 0.020 1 524 65 63 ARG HB2 H 1.715 0.020 1 525 65 63 ARG HB3 H 1.715 0.020 1 526 65 63 ARG HD2 H 3.143 0.020 2 527 65 63 ARG HD3 H 3.066 0.020 2 528 65 63 ARG CA C 56.344 0.400 1 529 65 63 ARG CB C 26.420 0.400 1 530 65 63 ARG CG C 27.365 0.400 1 531 65 63 ARG CD C 43.142 0.400 1 532 65 63 ARG N N 117.228 0.400 1 533 66 64 LEU H H 7.446 0.020 1 534 66 64 LEU HA H 4.225 0.020 1 535 66 64 LEU HB2 H 2.029 0.020 2 536 66 64 LEU HB3 H 1.258 0.020 2 537 66 64 LEU HG H 1.303 0.020 1 538 66 64 LEU HD1 H 0.722 0.020 1 539 66 64 LEU CA C 55.221 0.400 1 540 66 64 LEU CB C 41.930 0.400 1 541 66 64 LEU CG C 26.477 0.400 1 542 66 64 LEU CD1 C 21.396 0.400 1 543 66 64 LEU N N 113.387 0.400 1 544 67 65 TYR H H 6.193 0.020 1 545 67 65 TYR HA H 5.199 0.020 1 546 67 65 TYR HB2 H 3.102 0.020 2 547 67 65 TYR HB3 H 1.983 0.020 2 548 67 65 TYR HD1 H 6.743 0.020 1 549 67 65 TYR HD2 H 6.743 0.020 1 550 67 65 TYR HE1 H 7.085 0.020 1 551 67 65 TYR HE2 H 7.085 0.020 1 552 67 65 TYR CA C 53.662 0.400 1 553 67 65 TYR CB C 39.181 0.400 1 554 67 65 TYR CD2 C 117.941 0.400 1 555 67 65 TYR CE1 C 133.150 0.400 1 556 67 65 TYR N N 112.524 0.400 1 557 68 66 ASP H H 8.656 0.020 1 558 68 66 ASP HA H 4.418 0.020 1 559 68 66 ASP HB2 H 3.389 0.020 2 560 68 66 ASP HB3 H 2.382 0.020 2 561 68 66 ASP CA C 54.174 0.400 1 562 68 66 ASP CB C 42.901 0.400 1 563 68 66 ASP N N 123.815 0.400 1 564 69 67 GLU H H 8.695 0.020 1 565 69 67 GLU HA H 4.014 0.020 1 566 69 67 GLU HB2 H 2.122 0.020 2 567 69 67 GLU HB3 H 2.006 0.020 2 568 69 67 GLU HG2 H 2.319 0.020 1 569 69 67 GLU HG3 H 2.319 0.020 1 570 69 67 GLU CA C 59.606 0.400 1 571 69 67 GLU CB C 30.122 0.400 1 572 69 67 GLU CG C 36.167 0.400 1 573 69 67 GLU N N 124.512 0.400 1 574 70 68 LYS H H 8.233 0.020 1 575 70 68 LYS HA H 4.471 0.020 1 576 70 68 LYS HB2 H 1.944 0.020 1 577 70 68 LYS HG2 H 1.559 0.020 2 578 70 68 LYS HG3 H 1.460 0.020 2 579 70 68 LYS HD2 H 1.728 0.020 1 580 70 68 LYS HD3 H 1.728 0.020 1 581 70 68 LYS HE2 H 3.020 0.020 1 582 70 68 LYS HE3 H 3.020 0.020 1 583 70 68 LYS CA C 57.113 0.400 1 584 70 68 LYS CB C 33.430 0.400 1 585 70 68 LYS CG C 25.305 0.400 1 586 70 68 LYS CD C 28.886 0.400 1 587 70 68 LYS CE C 42.069 0.400 1 588 70 68 LYS N N 115.928 0.400 1 589 71 69 GLN H H 8.479 0.020 1 590 71 69 GLN HA H 4.709 0.020 1 591 71 69 GLN HB2 H 1.819 0.020 2 592 71 69 GLN HB3 H 1.877 0.020 2 593 71 69 GLN HG2 H 2.213 0.020 1 594 71 69 GLN HG3 H 2.213 0.020 1 595 71 69 GLN CA C 53.981 0.400 1 596 71 69 GLN CB C 29.264 0.400 1 597 71 69 GLN CG C 33.640 0.400 1 598 71 69 GLN N N 122.137 0.400 1 599 72 70 GLN H H 8.470 0.020 1 600 72 70 GLN HA H 4.712 0.020 1 601 72 70 GLN HB2 H 1.805 0.020 2 602 72 70 GLN HB3 H 2.294 0.020 2 603 72 70 GLN HG2 H 2.701 0.020 2 604 72 70 GLN HG3 H 3.162 0.020 2 605 72 70 GLN CA C 59.553 0.400 1 606 72 70 GLN CB C 26.431 0.400 1 607 72 70 GLN CG C 33.454 0.400 1 608 72 70 GLN N N 118.771 0.400 1 609 73 71 HIS H H 7.580 0.020 1 610 73 71 HIS HA H 4.591 0.020 1 611 73 71 HIS HB2 H 3.216 0.020 2 612 73 71 HIS HB3 H 2.884 0.020 2 613 73 71 HIS CA C 55.568 0.400 1 614 73 71 HIS CB C 31.140 0.400 1 615 73 71 HIS N N 107.762 0.400 1 616 74 72 ILE H H 7.997 0.020 1 617 74 72 ILE HA H 4.065 0.020 1 618 74 72 ILE HB H 1.675 0.020 1 619 74 72 ILE HG12 H 0.606 0.020 2 620 74 72 ILE HG13 H 0.330 0.020 2 621 74 72 ILE HG2 H 0.110 0.020 1 622 74 72 ILE HD1 H 0.602 0.020 1 623 74 72 ILE CA C 60.355 0.400 1 624 74 72 ILE CB C 36.969 0.400 1 625 74 72 ILE CG1 C 26.186 0.400 1 626 74 72 ILE CG2 C 16.199 0.400 1 627 74 72 ILE CD1 C 11.748 0.400 1 628 74 72 ILE N N 123.627 0.400 1 629 75 73 VAL H H 8.317 0.020 1 630 75 73 VAL HA H 3.677 0.020 1 631 75 73 VAL HB H 0.241 0.020 1 632 75 73 VAL HG1 H 0.514 0.020 2 633 75 73 VAL HG2 H 0.247 0.020 2 634 75 73 VAL CA C 60.825 0.400 1 635 75 73 VAL CB C 32.335 0.400 1 636 75 73 VAL CG1 C 21.997 0.400 1 637 75 73 VAL CG2 C 22.210 0.400 1 638 75 73 VAL N N 125.536 0.400 1 639 76 74 TYR H H 8.286 0.020 1 640 76 74 TYR HA H 4.651 0.020 1 641 76 74 TYR HB2 H 3.182 0.020 2 642 76 74 TYR HB3 H 2.884 0.020 2 643 76 74 TYR HD1 H 7.090 0.020 1 644 76 74 TYR HD2 H 7.090 0.020 1 645 76 74 TYR HE1 H 6.752 0.020 1 646 76 74 TYR HE2 H 6.752 0.020 1 647 76 74 TYR CA C 61.439 0.400 1 648 76 74 TYR CB C 38.643 0.400 1 649 76 74 TYR CD1 C 132.866 0.400 1 650 76 74 TYR N N 125.565 0.400 1 651 77 75 CYS H H 8.469 0.020 1 652 77 75 CYS HA H 4.792 0.020 1 653 77 75 CYS HB2 H 3.394 0.020 2 654 77 75 CYS HB3 H 2.226 0.020 2 655 77 75 CYS CA C 56.171 0.400 1 656 77 75 CYS CB C 29.070 0.400 1 657 77 75 CYS N N 116.918 0.400 1 658 78 76 SER H H 7.806 0.020 1 659 78 76 SER HA H 4.350 0.020 1 660 78 76 SER HB2 H 3.955 0.020 1 661 78 76 SER HB3 H 3.955 0.020 1 662 78 76 SER CA C 59.984 0.400 1 663 78 76 SER CB C 63.259 0.400 1 664 78 76 SER N N 116.190 0.400 1 665 79 77 ASN HA H 4.633 0.020 1 666 79 77 ASN HB2 H 2.969 0.020 2 667 79 77 ASN HB3 H 2.776 0.020 2 668 79 77 ASN HD21 H 7.687 0.020 2 669 79 77 ASN HD22 H 6.938 0.020 2 670 79 77 ASN CA C 53.536 0.400 1 671 79 77 ASN CB C 37.889 0.400 1 672 79 77 ASN ND2 N 113.907 0.400 1 673 80 78 ASP H H 7.695 0.020 1 674 80 78 ASP HA H 4.865 0.020 1 675 80 78 ASP HB2 H 2.386 0.020 1 676 80 78 ASP HB3 H 2.386 0.020 1 677 80 78 ASP CA C 53.262 0.400 1 678 80 78 ASP CB C 47.111 0.400 1 679 80 78 ASP N N 118.119 0.400 1 680 81 79 LEU H H 8.583 0.020 1 681 81 79 LEU HA H 4.229 0.020 1 682 81 79 LEU HB2 H 1.661 0.020 1 683 81 79 LEU HB3 H 1.661 0.020 1 684 81 79 LEU HG H 1.457 0.020 1 685 81 79 LEU HD1 H 0.826 0.020 2 686 81 79 LEU HD2 H 0.970 0.020 2 687 81 79 LEU CA C 58.210 0.400 1 688 81 79 LEU CB C 42.285 0.400 1 689 81 79 LEU CG C 27.199 0.400 1 690 81 79 LEU CD1 C 25.186 0.400 1 691 81 79 LEU CD2 C 23.732 0.400 1 692 81 79 LEU N N 129.630 0.400 1 693 82 80 LEU H H 9.935 0.020 1 694 82 80 LEU HA H 3.678 0.020 1 695 82 80 LEU HB2 H 1.634 0.020 1 696 82 80 LEU HG H 1.386 0.020 1 697 82 80 LEU HD1 H 0.731 0.020 2 698 82 80 LEU HD2 H 0.129 0.020 2 699 82 80 LEU CA C 58.055 0.400 1 700 82 80 LEU CB C 42.490 0.400 1 701 82 80 LEU CG C 26.342 0.400 1 702 82 80 LEU CD1 C 26.412 0.400 1 703 82 80 LEU CD2 C 22.648 0.400 1 704 82 80 LEU N N 118.377 0.400 1 705 83 81 GLY H H 7.852 0.020 1 706 83 81 GLY HA2 H 4.185 0.020 2 707 83 81 GLY HA3 H 4.130 0.020 2 708 83 81 GLY CA C 47.928 0.400 1 709 83 81 GLY N N 106.970 0.400 1 710 84 82 ASP H H 7.606 0.020 1 711 84 82 ASP HA H 4.425 0.020 1 712 84 82 ASP HB2 H 2.945 0.020 2 713 84 82 ASP HB3 H 2.674 0.020 2 714 84 82 ASP CA C 56.925 0.400 1 715 84 82 ASP CB C 40.098 0.400 1 716 84 82 ASP N N 123.256 0.400 1 717 85 83 LEU H H 8.039 0.020 1 718 85 83 LEU HA H 4.147 0.020 1 719 85 83 LEU HB2 H 1.679 0.020 2 720 85 83 LEU HB3 H 1.472 0.020 2 721 85 83 LEU HG H 1.691 0.020 1 722 85 83 LEU HD1 H 0.648 0.020 2 723 85 83 LEU HD2 H 0.596 0.020 2 724 85 83 LEU CA C 57.252 0.400 1 725 85 83 LEU CB C 41.605 0.400 1 726 85 83 LEU CG C 26.461 0.400 1 727 85 83 LEU CD1 C 24.534 0.400 1 728 85 83 LEU CD2 C 26.715 0.400 1 729 85 83 LEU N N 118.775 0.400 1 730 86 84 PHE H H 8.685 0.020 1 731 86 84 PHE HA H 4.533 0.020 1 732 86 84 PHE HB2 H 3.781 0.020 2 733 86 84 PHE HB3 H 3.214 0.020 2 734 86 84 PHE CA C 56.831 0.400 1 735 86 84 PHE CB C 38.187 0.400 1 736 86 84 PHE N N 117.692 0.400 1 737 87 85 GLY H H 8.341 0.020 1 738 87 85 GLY HA2 H 3.997 0.020 1 739 87 85 GLY HA3 H 3.998 0.020 1 740 87 85 GLY CA C 46.403 0.400 1 741 87 85 GLY N N 108.119 0.400 1 742 88 86 VAL H H 7.151 0.020 1 743 88 86 VAL HA H 5.014 0.020 1 744 88 86 VAL HB H 2.449 0.020 1 745 88 86 VAL HG1 H 1.069 0.020 2 746 88 86 VAL HG2 H 0.808 0.020 2 747 88 86 VAL CA C 57.074 0.400 1 748 88 86 VAL CB C 34.907 0.400 1 749 88 86 VAL CG1 C 22.829 0.400 1 750 88 86 VAL CG2 C 18.927 0.400 1 751 88 86 VAL N N 108.539 0.400 1 752 89 87 PRO HA H 4.490 0.020 1 753 89 87 PRO HB2 H 2.326 0.020 2 754 89 87 PRO HB3 H 2.178 0.020 2 755 89 87 PRO HD2 H 4.034 0.020 2 756 89 87 PRO HD3 H 3.841 0.020 2 757 89 87 PRO CA C 63.290 0.400 1 758 89 87 PRO CB C 32.126 0.400 1 759 89 87 PRO CG C 26.754 0.400 1 760 89 87 PRO CD C 50.460 0.400 1 761 90 88 SER H H 7.340 0.020 1 762 90 88 SER HA H 5.449 0.020 1 763 90 88 SER HB2 H 4.089 0.020 2 764 90 88 SER HB3 H 3.630 0.020 2 765 90 88 SER CA C 56.830 0.400 1 766 90 88 SER CB C 65.061 0.400 1 767 90 88 SER N N 111.503 0.400 1 768 91 89 PHE H H 8.490 0.020 1 769 91 89 PHE HA H 4.903 0.020 1 770 91 89 PHE HB2 H 3.140 0.020 2 771 91 89 PHE HB3 H 3.073 0.020 2 772 91 89 PHE HD1 H 7.128 0.020 1 773 91 89 PHE HD2 H 7.128 0.020 1 774 91 89 PHE HE1 H 6.904 0.020 1 775 91 89 PHE HE2 H 6.904 0.020 1 776 91 89 PHE CA C 56.704 0.400 1 777 91 89 PHE CB C 40.454 0.400 1 778 91 89 PHE CD2 C 128.170 0.400 1 779 91 89 PHE CE1 C 132.741 0.400 1 780 91 89 PHE N N 114.715 0.400 1 781 92 90 SER H H 8.746 0.020 1 782 92 90 SER HA H 5.815 0.020 1 783 92 90 SER HB2 H 3.956 0.020 2 784 92 90 SER HB3 H 3.790 0.020 2 785 92 90 SER CA C 53.850 0.400 1 786 92 90 SER CB C 64.337 0.400 1 787 92 90 SER N N 112.135 0.400 1 788 93 91 VAL H H 10.537 0.020 1 789 93 91 VAL HA H 4.069 0.020 1 790 93 91 VAL HB H 2.141 0.020 1 791 93 91 VAL HG1 H 1.479 0.020 2 792 93 91 VAL HG2 H 1.168 0.020 2 793 93 91 VAL CA C 64.409 0.400 1 794 93 91 VAL CB C 32.670 0.400 1 795 93 91 VAL CG1 C 23.665 0.400 1 796 93 91 VAL CG2 C 23.239 0.400 1 797 93 91 VAL N N 128.542 0.400 1 798 94 92 LYS H H 8.006 0.020 1 799 94 92 LYS HA H 4.156 0.020 1 800 94 92 LYS HB2 H 1.957 0.020 2 801 94 92 LYS HB3 H 1.550 0.020 2 802 94 92 LYS HG2 H 1.320 0.020 2 803 94 92 LYS HG3 H 1.233 0.020 2 804 94 92 LYS HD2 H 1.473 0.020 2 805 94 92 LYS HD3 H 1.334 0.020 2 806 94 92 LYS HE2 H 2.522 0.020 2 807 94 92 LYS HE3 H 2.267 0.020 2 808 94 92 LYS CA C 57.434 0.400 1 809 94 92 LYS CB C 32.351 0.400 1 810 94 92 LYS CG C 25.988 0.400 1 811 94 92 LYS CD C 29.018 0.400 1 812 94 92 LYS CE C 41.491 0.400 1 813 94 92 LYS N N 113.211 0.400 1 814 95 93 GLU H H 7.610 0.020 1 815 95 93 GLU HA H 4.541 0.020 1 816 95 93 GLU HB2 H 2.404 0.020 2 817 95 93 GLU HB3 H 2.192 0.020 2 818 95 93 GLU HG2 H 2.333 0.020 2 819 95 93 GLU HG3 H 2.171 0.020 2 820 95 93 GLU CA C 54.536 0.400 1 821 95 93 GLU CB C 27.570 0.400 1 822 95 93 GLU CG C 36.428 0.400 1 823 95 93 GLU N N 120.897 0.400 1 824 96 94 HIS H H 7.573 0.020 1 825 96 94 HIS CA C 59.300 0.400 1 826 96 94 HIS CB C 31.294 0.400 1 827 96 94 HIS N N 120.577 0.400 1 828 97 95 ARG HA H 4.041 0.020 1 829 97 95 ARG HB2 H 1.845 0.020 1 830 97 95 ARG HB3 H 1.845 0.020 1 831 97 95 ARG CA C 59.364 0.400 1 832 97 95 ARG CB C 28.976 0.400 1 833 97 95 ARG CG C 27.066 0.400 1 834 97 95 ARG CD C 42.955 0.400 1 835 98 96 LYS H H 7.564 0.020 1 836 98 96 LYS HA H 4.024 0.020 1 837 98 96 LYS HB2 H 1.971 0.020 1 838 98 96 LYS HB3 H 1.971 0.020 1 839 98 96 LYS HG2 H 1.569 0.020 2 840 98 96 LYS HG3 H 1.418 0.020 2 841 98 96 LYS HD2 H 1.752 0.020 1 842 98 96 LYS HD3 H 1.752 0.020 1 843 98 96 LYS HE2 H 3.019 0.020 1 844 98 96 LYS HE3 H 3.019 0.020 1 845 98 96 LYS CA C 59.445 0.400 1 846 98 96 LYS CB C 32.440 0.400 1 847 98 96 LYS CG C 25.613 0.400 1 848 98 96 LYS CD C 29.505 0.400 1 849 98 96 LYS CE C 42.067 0.400 1 850 98 96 LYS N N 119.203 0.400 1 851 99 97 ILE H H 7.534 0.020 1 852 99 97 ILE HA H 3.158 0.020 1 853 99 97 ILE HB H 1.735 0.020 1 854 99 97 ILE HG12 H 1.719 0.020 2 855 99 97 ILE HG13 H 0.696 0.020 2 856 99 97 ILE HG2 H 0.517 0.020 1 857 99 97 ILE HD1 H 1.026 0.020 1 858 99 97 ILE CA C 65.558 0.400 1 859 99 97 ILE CB C 37.203 0.400 1 860 99 97 ILE CG1 C 29.282 0.400 1 861 99 97 ILE CG2 C 16.662 0.400 1 862 99 97 ILE CD1 C 15.045 0.400 1 863 99 97 ILE N N 119.815 0.400 1 864 100 98 TYR H H 7.822 0.020 1 865 100 98 TYR HA H 3.844 0.020 1 866 100 98 TYR HB2 H 2.932 0.020 1 867 100 98 TYR HB3 H 2.932 0.020 1 868 100 98 TYR HD1 H 7.001 0.020 1 869 100 98 TYR HD2 H 7.001 0.020 1 870 100 98 TYR HE1 H 6.562 0.020 1 871 100 98 TYR HE2 H 6.562 0.020 1 872 100 98 TYR CA C 62.399 0.400 1 873 100 98 TYR CB C 36.968 0.400 1 874 100 98 TYR CD2 C 132.214 0.400 1 875 100 98 TYR CE2 C 117.584 0.400 1 876 100 98 TYR N N 117.378 0.400 1 877 101 99 THR H H 8.150 0.020 1 878 101 99 THR HA H 3.897 0.020 1 879 101 99 THR HB H 4.255 0.020 1 880 101 99 THR HG2 H 1.236 0.020 1 881 101 99 THR CA C 67.236 0.400 1 882 101 99 THR CB C 68.781 0.400 1 883 101 99 THR CG2 C 21.654 0.400 1 884 101 99 THR N N 114.634 0.400 1 885 102 100 MET H H 7.741 0.020 1 886 102 100 MET HA H 3.692 0.020 1 887 102 100 MET HE H 1.218 0.020 1 888 102 100 MET CA C 59.971 0.400 1 889 102 100 MET CB C 30.449 0.400 1 890 102 100 MET CE C 15.407 0.400 1 891 102 100 MET N N 120.935 0.400 1 892 103 101 ILE H H 7.924 0.020 1 893 103 101 ILE HA H 3.405 0.020 1 894 103 101 ILE HB H 1.762 0.020 1 895 103 101 ILE HG12 H 1.859 0.020 2 896 103 101 ILE HG13 H 0.641 0.020 2 897 103 101 ILE HG2 H 0.701 0.020 1 898 103 101 ILE HD1 H 0.654 0.020 1 899 103 101 ILE CA C 66.696 0.400 1 900 103 101 ILE CB C 37.731 0.400 1 901 103 101 ILE CG1 C 29.937 0.400 1 902 103 101 ILE CG2 C 17.296 0.400 1 903 103 101 ILE CD1 C 15.067 0.400 1 904 103 101 ILE N N 119.603 0.400 1 905 104 102 TYR H H 8.863 0.020 1 906 104 102 TYR HA H 4.143 0.020 1 907 104 102 TYR HB2 H 3.154 0.020 2 908 104 102 TYR HB3 H 3.119 0.020 2 909 104 102 TYR HD1 H 7.146 0.020 1 910 104 102 TYR HD2 H 7.146 0.020 1 911 104 102 TYR HE1 H 6.791 0.020 1 912 104 102 TYR HE2 H 6.791 0.020 1 913 104 102 TYR CA C 61.474 0.400 1 914 104 102 TYR CB C 37.360 0.400 1 915 104 102 TYR CD1 C 132.531 0.400 1 916 104 102 TYR CE2 C 117.793 0.400 1 917 104 102 TYR N N 119.183 0.400 1 918 105 103 ARG H H 7.540 0.020 1 919 105 103 ARG HA H 4.347 0.020 1 920 105 103 ARG HB2 H 1.994 0.020 1 921 105 103 ARG HB3 H 1.994 0.020 1 922 105 103 ARG HG2 H 1.844 0.020 1 923 105 103 ARG HG3 H 1.844 0.020 1 924 105 103 ARG HD2 H 3.221 0.020 1 925 105 103 ARG HD3 H 3.221 0.020 1 926 105 103 ARG CA C 58.366 0.400 1 927 105 103 ARG CB C 30.345 0.400 1 928 105 103 ARG CG C 27.727 0.400 1 929 105 103 ARG CD C 43.836 0.400 1 930 105 103 ARG N N 116.526 0.400 1 931 106 104 ASN H H 8.369 0.020 1 932 106 104 ASN HA H 4.828 0.020 1 933 106 104 ASN HB2 H 3.181 0.020 2 934 106 104 ASN HB3 H 2.653 0.020 2 935 106 104 ASN HD21 H 7.752 0.020 2 936 106 104 ASN HD22 H 7.113 0.020 2 937 106 104 ASN CA C 54.375 0.400 1 938 106 104 ASN CB C 41.987 0.400 1 939 106 104 ASN N N 117.310 0.400 1 940 106 104 ASN ND2 N 115.181 0.400 1 941 107 105 LEU H H 7.295 0.020 1 942 107 105 LEU HA H 4.998 0.020 1 943 107 105 LEU HB2 H 1.787 0.020 2 944 107 105 LEU HB3 H 1.440 0.020 2 945 107 105 LEU HG H 2.077 0.020 1 946 107 105 LEU HD1 H 0.590 0.020 2 947 107 105 LEU HD2 H 0.721 0.020 2 948 107 105 LEU CA C 53.585 0.400 1 949 107 105 LEU CB C 43.653 0.400 1 950 107 105 LEU CD1 C 22.074 0.400 1 951 107 105 LEU CD2 C 25.737 0.400 1 952 107 105 LEU N N 118.221 0.400 1 953 108 106 VAL H H 9.067 0.020 1 954 108 106 VAL HA H 3.973 0.020 1 955 108 106 VAL HB H 2.064 0.020 1 956 108 106 VAL HG1 H 0.961 0.020 1 957 108 106 VAL CA C 63.403 0.400 1 958 108 106 VAL CB C 32.361 0.400 1 959 108 106 VAL CG1 C 21.606 0.400 1 960 108 106 VAL N N 122.315 0.400 1 961 109 107 VAL H H 8.000 0.020 1 962 109 107 VAL HA H 4.165 0.020 1 963 109 107 VAL HB H 2.102 0.020 1 964 109 107 VAL HG1 H 0.939 0.020 2 965 109 107 VAL HG2 H 0.918 0.020 2 966 109 107 VAL CA C 63.726 0.400 1 967 109 107 VAL CB C 33.592 0.400 1 968 109 107 VAL CG1 C 21.740 0.400 1 969 109 107 VAL CG2 C 20.258 0.400 1 970 109 107 VAL N N 131.242 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $MDM2-p73TAD stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name p73_TAD(10-25) _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 301 1 ASP H H 8.628 0.020 1 2 301 1 ASP HA H 4.650 0.020 1 3 301 1 ASP HB2 H 2.712 0.020 1 4 301 1 ASP HB3 H 2.712 0.020 1 5 301 1 ASP CA C 54.340 0.400 1 6 301 1 ASP CB C 41.181 0.400 1 7 301 1 ASP N N 122.515 0.400 1 8 302 2 GLY H H 8.530 0.020 1 9 302 2 GLY HA2 H 3.953 0.020 2 10 302 2 GLY HA3 H 3.959 0.020 2 11 302 2 GLY CA C 45.579 0.400 1 12 302 2 GLY N N 109.641 0.400 1 13 303 3 GLY H H 8.387 0.020 1 14 303 3 GLY HA2 H 3.895 0.020 2 15 303 3 GLY HA3 H 3.832 0.020 2 16 303 3 GLY CA C 45.388 0.400 1 17 303 3 GLY N N 108.879 0.400 1 18 304 4 THR H H 8.192 0.020 1 19 304 4 THR HA H 4.172 0.020 1 20 304 4 THR HB H 4.334 0.020 1 21 304 4 THR HG2 H 1.241 0.020 1 22 304 4 THR CA C 61.902 0.400 1 23 304 4 THR CB C 69.727 0.400 1 24 304 4 THR CG2 C 21.921 0.400 1 25 304 4 THR N N 113.007 0.400 1 26 305 5 THR H H 7.979 0.020 1 27 305 5 THR HA H 4.428 0.020 1 28 305 5 THR HG2 H 1.251 0.020 1 29 305 5 THR CA C 61.912 0.400 1 30 305 5 THR N N 115.291 0.400 1 31 306 6 PHE H H 8.984 0.020 1 32 306 6 PHE HA H 3.678 0.020 1 33 306 6 PHE HB2 H 2.530 0.020 2 34 306 6 PHE HB3 H 2.016 0.020 2 35 306 6 PHE HD1 H 6.692 0.020 1 36 306 6 PHE HD2 H 6.692 0.020 1 37 306 6 PHE HE1 H 6.905 0.020 1 38 306 6 PHE HE2 H 6.905 0.020 1 39 306 6 PHE HZ H 6.984 0.020 1 40 306 6 PHE CA C 62.715 0.400 1 41 306 6 PHE CB C 38.050 0.400 1 42 306 6 PHE CZ C 119.387 0.400 1 43 306 6 PHE N N 122.586 0.400 1 44 307 7 GLU HA H 3.590 0.020 1 45 307 7 GLU HB2 H 2.105 0.020 2 46 307 7 GLU HB3 H 1.943 0.020 2 47 307 7 GLU HG2 H 2.298 0.020 2 48 307 7 GLU HG3 H 2.243 0.020 2 49 307 7 GLU CA C 60.104 0.400 1 50 307 7 GLU CB C 29.533 0.400 1 51 307 7 GLU CG C 36.703 0.400 1 52 308 8 HIS H H 7.629 0.020 1 53 308 8 HIS HA H 4.311 0.020 1 54 308 8 HIS HB2 H 3.156 0.020 1 55 308 8 HIS HB3 H 3.156 0.020 1 56 308 8 HIS CA C 58.979 0.400 1 57 308 8 HIS CB C 30.104 0.400 1 58 308 8 HIS N N 118.645 0.400 1 59 309 9 LEU H H 8.291 0.020 1 60 309 9 LEU HA H 3.859 0.020 1 61 309 9 LEU HB2 H 1.755 0.020 2 62 309 9 LEU HB3 H 1.140 0.020 2 63 309 9 LEU HG H 1.698 0.020 1 64 309 9 LEU HD1 H 0.813 0.020 2 65 309 9 LEU HD2 H 0.720 0.020 2 66 309 9 LEU CA C 57.689 0.400 1 67 309 9 LEU CB C 42.394 0.400 1 68 309 9 LEU CG C 26.656 0.400 1 69 309 9 LEU CD1 C 23.276 0.400 1 70 309 9 LEU CD2 C 26.603 0.400 1 71 309 9 LEU N N 121.826 0.400 1 72 310 10 TRP H H 9.264 0.020 1 73 310 10 TRP HA H 3.681 0.020 1 74 310 10 TRP HB2 H 2.658 0.020 2 75 310 10 TRP HB3 H 2.218 0.020 2 76 310 10 TRP HD1 H 7.048 0.020 1 77 310 10 TRP HE1 H 9.876 0.020 1 78 310 10 TRP HE3 H 7.423 0.020 1 79 310 10 TRP HZ2 H 6.900 0.020 1 80 310 10 TRP CA C 59.799 0.400 1 81 310 10 TRP CB C 28.823 0.400 1 82 310 10 TRP CD1 C 126.694 0.400 1 83 310 10 TRP CE3 C 114.341 0.400 1 84 310 10 TRP CZ2 C 122.317 0.400 1 85 310 10 TRP N N 122.242 0.400 1 86 310 10 TRP NE1 N 128.651 0.400 1 87 311 11 SER H H 7.807 0.020 1 88 311 11 SER HA H 4.222 0.020 1 89 311 11 SER HB2 H 4.039 0.020 1 90 311 11 SER HB3 H 4.039 0.020 1 91 311 11 SER CA C 61.035 0.400 1 92 311 11 SER CB C 63.199 0.400 1 93 311 11 SER N N 112.323 0.400 1 94 312 12 SER H H 7.181 0.020 1 95 312 12 SER HA H 4.346 0.020 1 96 312 12 SER HB2 H 3.904 0.020 1 97 312 12 SER HB3 H 3.904 0.020 1 98 312 12 SER CA C 58.947 0.400 1 99 312 12 SER CB C 63.667 0.400 1 100 312 12 SER N N 115.087 0.400 1 101 313 13 LEU H H 6.958 0.020 1 102 313 13 LEU HA H 3.359 0.020 1 103 313 13 LEU HB2 H 1.161 0.020 2 104 313 13 LEU HB3 H 1.053 0.020 2 105 313 13 LEU HG H 1.012 0.020 1 106 313 13 LEU HD1 H 0.205 0.020 2 107 313 13 LEU HD2 H -0.155 0.020 2 108 313 13 LEU CA C 56.754 0.400 1 109 313 13 LEU CB C 41.431 0.400 1 110 313 13 LEU CG C 27.637 0.400 1 111 313 13 LEU CD1 C 24.386 0.400 1 112 313 13 LEU CD2 C 24.432 0.400 1 113 313 13 LEU N N 122.467 0.400 1 114 314 14 GLU H H 7.547 0.020 1 115 314 14 GLU HA H 4.541 0.020 1 116 314 14 GLU HB2 H 1.952 0.020 2 117 314 14 GLU HB3 H 1.765 0.020 2 118 314 14 GLU HG2 H 2.184 0.020 1 119 314 14 GLU HG3 H 2.184 0.020 1 120 314 14 GLU CA C 53.819 0.400 1 121 314 14 GLU CB C 30.847 0.400 1 122 314 14 GLU CG C 35.857 0.400 1 123 314 14 GLU N N 122.905 0.400 1 124 315 15 PRO HA H 3.961 0.020 1 125 315 15 PRO HB2 H 1.853 0.020 2 126 315 15 PRO HB3 H 1.798 0.020 2 127 315 15 PRO HG2 H 1.905 0.020 2 128 315 15 PRO HG3 H 1.687 0.020 2 129 315 15 PRO HD2 H 3.599 0.020 2 130 315 15 PRO HD3 H 3.552 0.020 2 131 315 15 PRO CA C 63.077 0.400 1 132 315 15 PRO CB C 31.711 0.400 1 133 315 15 PRO CG C 27.046 0.400 1 134 315 15 PRO CD C 50.227 0.400 1 135 316 16 ASP H H 7.738 0.020 1 136 316 16 ASP HA H 4.253 0.020 1 137 316 16 ASP HB2 H 2.496 0.020 2 138 316 16 ASP HB3 H 2.421 0.020 2 139 316 16 ASP CA C 55.694 0.400 1 140 316 16 ASP CB C 42.089 0.400 1 141 316 16 ASP N N 125.509 0.400 1 stop_ save_