data_19230 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Hdm2 with engineered cyclotide ; _BMRB_accession_number 19230 _BMRB_flat_file_name bmr19230.str _Entry_type original _Submission_date 2013-05-07 _Accession_date 2013-05-07 _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 Majumder Subhabrata . . 2 Ji Yanbin . . 3 Millard Melissa . . 4 Borra Radikha . . 5 Bi Tao . . 6 Elnagar Ahmed Y. . 7 Neamati Nouri . . 8 Camarero Julio A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 147 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-08 update BMRB 'update entry citation' 2013-07-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'In Vivo Activation of the p53 Tumor Suppressor Pathway by an Engineered Cyclotide.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23848581 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ji Yanbin . . 2 Majumder Subhabrata . . 3 Millard Melissa . . 4 Borra Radhika . . 5 Bi Tao . . 6 Elnagar Ahmed Y. . 7 Neamati Nouri . . 8 Shekhtman Alexander . . 9 Camarero Julio A. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 135 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11623 _Page_last 11633 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Hdm2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hdm2 $Hdm2 MCo-PMI $MCo-PMI 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_Hdm2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hdm2 _Molecular_mass 5291.016 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; SGSGASKAPTSFAEYWNLLS AGGVCPKILQRCRRDSDCPG ACICRGNGYCG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLY 3 3 SER 4 4 GLY 5 5 ALA 6 6 SER 7 7 LYS 8 8 ALA 9 9 PRO 10 10 THR 11 11 SER 12 12 PHE 13 13 ALA 14 14 GLU 15 15 TYR 16 16 TRP 17 17 ASN 18 18 LEU 19 19 LEU 20 20 SER 21 21 ALA 22 22 GLY 23 23 GLY 24 24 VAL 25 25 CYS 26 26 PRO 27 27 LYS 28 28 ILE 29 29 LEU 30 30 GLN 31 31 ARG 32 32 CYS 33 33 ARG 34 34 ARG 35 35 ASP 36 36 SER 37 37 ASP 38 38 CYS 39 39 PRO 40 40 GLY 41 41 ALA 42 42 CYS 43 43 ILE 44 44 CYS 45 45 ARG 46 46 GLY 47 47 ASN 48 48 GLY 49 49 TYR 50 50 CYS 51 51 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-12-02 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 PDB 2M86 "Solution Structure Of Hdm2 With Engineered Cyclotide" 100.00 51 100.00 100.00 9.12e-28 stop_ save_ save_MCo-PMI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MCo-PMI _Molecular_mass 9814.753 _Mol_thiol_state . _Details . _Residue_count 83 _Mol_residue_sequence ; LVRPKPLLLKLLKSVGAQKD TYTMKEVLFYLGQYIMTKRL YDEKQQHIVYCSNDLLGDLF GVPSFSVKEHRKIYTMIYRN LVV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 92 LEU 2 93 VAL 3 94 ARG 4 95 PRO 5 96 LYS 6 97 PRO 7 98 LEU 8 99 LEU 9 100 LEU 10 101 LYS 11 102 LEU 12 103 LEU 13 104 LYS 14 105 SER 15 106 VAL 16 107 GLY 17 108 ALA 18 109 GLN 19 110 LYS 20 111 ASP 21 112 THR 22 113 TYR 23 114 THR 24 115 MET 25 116 LYS 26 117 GLU 27 118 VAL 28 119 LEU 29 120 PHE 30 121 TYR 31 122 LEU 32 123 GLY 33 124 GLN 34 125 TYR 35 126 ILE 36 127 MET 37 128 THR 38 129 LYS 39 130 ARG 40 131 LEU 41 132 TYR 42 133 ASP 43 134 GLU 44 135 LYS 45 136 GLN 46 137 GLN 47 138 HIS 48 139 ILE 49 140 VAL 50 141 TYR 51 142 CYS 52 143 SER 53 144 ASN 54 145 ASP 55 146 LEU 56 147 LEU 57 148 GLY 58 149 ASP 59 150 LEU 60 151 PHE 61 152 GLY 62 153 VAL 63 154 PRO 64 155 SER 65 156 PHE 66 157 SER 67 158 VAL 68 159 LYS 69 160 GLU 70 161 HIS 71 162 ARG 72 163 LYS 73 164 ILE 74 165 TYR 75 166 THR 76 167 MET 77 168 ILE 78 169 TYR 79 170 ARG 80 171 ASN 81 172 LEU 82 173 VAL 83 174 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 15945 human_mdm2_N-terminal_domain 100.00 114 100.00 100.00 1.22e-52 BMRB 18755 entity_1 100.00 124 98.80 98.80 6.59e-50 BMRB 2410 "N-terminal domain of the human murine double minute clone 2 protein" 100.00 119 100.00 100.00 8.76e-53 BMRB 6612 HDM2 100.00 119 100.00 100.00 8.76e-53 PDB 1RV1 "Crystal Structure Of Human Mdm2 With An Imidazoline Inhibitor" 100.00 85 98.80 98.80 3.13e-51 PDB 1T4E "Structure Of Human Mdm2 In Complex With A Benzodiazepine Inhibitor" 100.00 96 100.00 100.00 2.43e-52 PDB 1T4F "Structure Of Human Mdm2 In Complex With An Optimized P53 Peptide" 100.00 110 100.00 100.00 8.22e-53 PDB 1YCR "Mdm2 Bound To The Transactivation Domain Of P53" 100.00 109 100.00 100.00 6.70e-53 PDB 1Z1M "Nmr Structure Of Unliganded Mdm2" 100.00 119 100.00 100.00 8.76e-53 PDB 2AXI "Hdm2 In Complex With A Beta-hairpin" 100.00 115 100.00 100.00 9.66e-53 PDB 2GV2 "Mdm2 In Complex With An 8-Mer P53 Peptide Analogue" 100.00 110 100.00 100.00 8.22e-53 PDB 2LZG "Nmr Structure Of Mdm2 (6-125) With Pip-1" 100.00 125 100.00 100.00 5.78e-53 PDB 2M86 "Solution Structure Of Hdm2 With Engineered Cyclotide" 100.00 129 100.00 100.00 1.08e-52 PDB 2RUH "Chemical Shift Assignments For Mip And Mdm2 In Bound State" 92.77 131 98.70 100.00 3.31e-47 PDB 3EQS "Crystal Structure Of Human Mdm2 In Complex With A 12-Mer Peptide Inhibitor" 100.00 85 100.00 100.00 3.43e-52 PDB 3G03 "Structure Of Human Mdm2 In Complex With High Affinity Peptide" 100.00 109 100.00 100.00 8.51e-53 PDB 3IUX "Crystal Structure Of Human Mdm2 In Complex With A Potent Miniature Protein Inhibitor (18-Residues)" 100.00 85 100.00 100.00 3.43e-52 PDB 3IWY "Crystal Structure Of Human Mdm2 Complexed With D-peptide (12 Residues)" 100.00 85 100.00 100.00 3.43e-52 PDB 3JZK "Crystal Structure Of Mdm2 With Chromenotriazolopyrimidine 1" 100.00 96 100.00 100.00 2.43e-52 PDB 3JZR "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdi6w)" 100.00 110 100.00 100.00 8.22e-53 PDB 3JZS "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdiq)" 100.00 86 100.00 100.00 3.10e-52 PDB 3LBK "Structure Of Human Mdm2 Protein In Complex With A Small Molecule Inhibitor" 100.00 95 98.80 98.80 2.02e-51 PDB 3LBL "Structure Of Human Mdm2 Protein In Complex With Mi-63-Analog" 100.00 95 100.00 100.00 2.24e-52 PDB 3LNJ "Crystal Structure Of Human Mdm2 In Complex With D-Peptide Inhibitor (Dpmi-Alpha)" 100.00 85 100.00 100.00 3.43e-52 PDB 3LNZ "Crystal Structure Of Human Mdm2 With A 12-Mer Peptide Inhibitor Pmi (N8a Mutant)" 100.00 85 100.00 100.00 3.43e-52 PDB 3TJ2 "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 100.00 95 100.00 100.00 2.24e-52 PDB 3TPX "Crystal Structure Of Human Mdm2 In Complex With A Trifluoromethylated D-peptide Inhibitor" 100.00 85 100.00 100.00 3.43e-52 PDB 3TU1 "Exhaustive Fluorine Scanning Towards Potent P53-Mdm2 Antagonist" 100.00 108 100.00 100.00 8.08e-53 PDB 3V3B "Structure Of The Stapled P53 Peptide Bound To Mdm2" 100.00 88 100.00 100.00 2.76e-52 PDB 3VBG "Structure Of Hdm2 With Dimer Inducing Indolyl Hydantoin Ro-2443" 100.00 85 98.80 98.80 3.13e-51 PDB 3VZV "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" 100.00 87 98.80 98.80 2.76e-51 PDB 3W69 "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" 100.00 87 98.80 98.80 2.76e-51 PDB 4DIJ "The Central Valine Concept Provides An Entry In A New Class Of Non Peptide Inhibitors Of The P53-Mdm2 Interaction" 100.00 96 98.80 98.80 1.86e-51 PDB 4ERE "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 23" 100.00 96 100.00 100.00 2.43e-52 PDB 4ERF "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 29 (Am- 8553)" 100.00 96 100.00 100.00 2.43e-52 PDB 4HBM "Ordering Of The N Terminus Of Human Mdm2 By Small Molecule Inhibitors" 100.00 120 100.00 100.00 5.97e-53 PDB 4HFZ "Crystal Structure Of An Mdm2/p53 Peptide Complex" 100.00 109 97.59 97.59 2.18e-51 PDB 4HG7 "Crystal Structure Of An Mdm2/nutlin-3a Complex" 98.80 97 97.56 97.56 3.12e-50 PDB 4JV7 "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-bromophenyl)-4-methylmorpholin-3-one" 100.00 96 100.00 100.00 2.43e-52 PDB 4JV9 "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-chlorophenyl)-4-methylmorpholin-3-one" 100.00 96 100.00 100.00 2.43e-52 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-" 100.00 96 100.00 100.00 2.43e-52 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" 100.00 96 100.00 100.00 2.43e-52 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- " 100.00 95 100.00 100.00 2.03e-52 PDB 4MDN "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 100.00 94 100.00 100.00 2.27e-52 PDB 4MDQ "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 100.00 86 100.00 100.00 3.20e-52 PDB 4OAS "Co-crystal Structure Of Mdm2 (17-111) In Complex With Compound 25" 100.00 96 100.00 100.00 2.43e-52 PDB 4OBA "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" 100.00 96 100.00 100.00 2.43e-52 PDB 4OCC "Co-crystal Structure Of Mdm2(17-111) In Complex With Compound 48" 100.00 96 100.00 100.00 2.43e-52 PDB 4ODE "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" 100.00 105 100.00 100.00 1.53e-52 PDB 4ODF "Co-crystal Structure Of Mdm2 With Inhibitor Compound 47" 100.00 105 100.00 100.00 1.53e-52 PDB 4OGN "Co-crystal Structure Of Mdm2 With Inhbitor Compound 3" 100.00 105 100.00 100.00 1.53e-52 PDB 4OGT "Co-crystal Structure Of Mdm2 With Inhbitor Compound 46" 100.00 105 100.00 100.00 1.53e-52 PDB 4OGV "Co-crystal Structure Of Mdm2 With Inhibitor Compound 49" 100.00 95 100.00 100.00 2.03e-52 PDB 4OQ3 "Tetra-substituted Imidazoles As A New Class Of Inhibitors Of The P53- Mdm2 Interaction" 100.00 96 98.80 98.80 1.86e-51 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" 100.00 96 100.00 100.00 2.43e-52 PDB 4UMN "Structure Of A Stapled Peptide Antagonist Bound To Nutlin- Resistant Mdm2" 100.00 120 98.80 98.80 3.56e-52 PDB 4WT2 "Co-crystal Structure Of Mdm2 In Complex With Am-7209" 100.00 105 100.00 100.00 1.53e-52 DBJ BAB11975 "MDM2 [Canis lupus familiaris]" 100.00 487 98.80 100.00 7.81e-51 DBJ BAC78209 "double minute 2 protein MDM2 [Felis catus]" 100.00 491 98.80 100.00 8.33e-51 DBJ BAF83030 "unnamed protein product [Homo sapiens]" 100.00 491 100.00 100.00 3.58e-51 DBJ BAJ17752 "Mdm2 p53 binding protein homolog [synthetic construct]" 100.00 497 100.00 100.00 3.94e-51 EMBL CAA78055 "p53 associated [Homo sapiens]" 100.00 491 100.00 100.00 3.58e-51 EMBL CAD23251 "MDM2 isoform KB9 [Homo sapiens]" 100.00 243 100.00 100.00 1.07e-51 EMBL CAD36959 "p53-binding protein [Homo sapiens]" 100.00 166 100.00 100.00 4.37e-52 EMBL CAH89564 "hypothetical protein [Pongo abelii]" 100.00 497 100.00 100.00 3.94e-51 EMBL CAP16708 "MDM2 protein [Homo sapiens]" 100.00 413 100.00 100.00 8.62e-52 GB AAA60568 "p53 associated [Homo sapiens]" 100.00 491 100.00 100.00 3.58e-51 GB AAF28866 "double minute 2 protein [Equus caballus]" 100.00 491 98.80 100.00 8.33e-51 GB AAF67833 "Mdm2 [Canis lupus familiaris]" 100.00 484 98.80 100.00 7.44e-51 GB AAG42840 "MDM2 [Canis lupus familiaris]" 100.00 487 98.80 100.00 7.81e-51 GB AAG42841 "MDM2 alpha [Canis lupus familiaris]" 57.83 426 100.00 100.00 1.92e-25 PRF 1814460A "p53-associated protein" 100.00 491 100.00 100.00 3.58e-51 REF NP_001003103 "E3 ubiquitin-protein ligase Mdm2 [Canis lupus familiaris]" 100.00 487 98.80 100.00 7.81e-51 REF NP_001009346 "E3 ubiquitin-protein ligase Mdm2 [Felis catus]" 100.00 491 98.80 100.00 8.33e-51 REF NP_001092577 "E3 ubiquitin-protein ligase Mdm2 [Bos taurus]" 100.00 492 98.80 100.00 8.46e-51 REF NP_001098773 "E3 ubiquitin-protein ligase Mdm2 [Sus scrofa]" 100.00 491 97.59 98.80 3.51e-50 REF NP_001124685 "E3 ubiquitin-protein ligase Mdm2 [Pongo abelii]" 100.00 497 100.00 100.00 3.94e-51 SP P56950 "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; Short=Cdm2; AltName: Full=p53-binding pr" 100.00 487 98.80 100.00 7.81e-51 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 98.80 100.00 8.33e-51 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 3.58e-51 SP Q7YRZ8 "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; AltName: Full=p53-binding protein Mdm2 [" 100.00 491 98.80 100.00 8.33e-51 TPG DAA29805 "TPA: MDM2-like protein [Bos taurus]" 100.00 492 97.59 100.00 3.18e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hdm2 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 $MCo-PMI 'recombinant technology' . Escherichia coli . pTXB1 $Hdm2 'recombinant technology' . Escherichia coli . pet28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MCo-PMI 0.2 mM 'natural abundance' $Hdm2 0.2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MCo-PMI 0.2 mM '[U-99% 15N]' $Hdm2 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MCo-PMI 0.2 mM 'natural abundance' $Hdm2 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CHRMM _Saveframe_category software _Name CHRMM _Version 36 loop_ _Vendor _Address _Electronic_address 'CHARMM-Karplus M.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 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' 0.133 . M pH 6.5 . pH pressure 1 . atm temperature 300 . 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 acetate C 13 'methyl carbon' ppm 21.03 na indirect . . . 1 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 urea N 15 nitrogen ppm 73.4 na indirect . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Hdm2 _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 1 1 SER H H 8.648 0.020 1 2 1 1 SER HA H 4.482 0.020 1 3 1 1 SER HB2 H 4.020 0.020 2 4 1 1 SER HB3 H 3.740 0.020 2 5 1 1 SER N N 115.471 0.300 1 6 2 2 GLY H H 8.891 0.020 1 7 2 2 GLY HA2 H 3.709 0.020 2 8 2 2 GLY HA3 H 4.003 0.020 2 9 2 2 GLY N N 110.844 0.300 1 10 3 3 SER H H 8.320 0.020 1 11 3 3 SER HA H 4.235 0.020 1 12 3 3 SER HB2 H 3.647 0.020 2 13 3 3 SER HB3 H 3.647 0.020 2 14 3 3 SER N N 115.464 0.300 1 15 4 4 GLY H H 8.571 0.020 1 16 4 4 GLY HA2 H 3.585 0.020 2 17 4 4 GLY HA3 H 3.585 0.020 2 18 4 4 GLY N N 107.189 0.300 1 19 5 5 ALA H H 9.225 0.020 1 20 5 5 ALA HA H 3.585 0.020 1 21 5 5 ALA HB H 1.297 0.020 1 22 5 5 ALA N N 122.629 0.300 1 23 6 6 SER H H 8.291 0.020 1 24 6 6 SER HA H 4.127 0.020 1 25 6 6 SER HB2 H 3.462 0.020 2 26 6 6 SER HB3 H 3.462 0.020 2 27 6 6 SER N N 119.024 0.300 1 28 7 7 LYS H H 8.321 0.020 1 29 7 7 LYS HA H 4.266 0.020 1 30 7 7 LYS HB2 H 2.318 0.020 2 31 7 7 LYS HB3 H 2.318 0.020 2 32 7 7 LYS HG2 H 1.050 0.020 2 33 7 7 LYS HG3 H 1.050 0.020 2 34 7 7 LYS N N 127.760 0.300 1 35 8 8 ALA H H 8.200 0.020 1 36 8 8 ALA HA H 4.219 0.020 1 37 8 8 ALA HB H 1.034 0.020 1 38 8 8 ALA N N 125.595 0.300 1 39 10 10 THR H H 8.107 0.020 1 40 10 10 THR HA H 4.080 0.020 1 41 10 10 THR HB H 3.632 0.020 1 42 10 10 THR N N 111.647 0.300 1 43 11 11 SER H H 8.216 0.020 1 44 11 11 SER HA H 4.157 0.020 1 45 11 11 SER HB2 H 3.616 0.020 2 46 11 11 SER HB3 H 3.616 0.020 2 47 11 11 SER N N 115.520 0.300 1 48 12 12 PHE H H 8.877 0.020 1 49 12 12 PHE HA H 4.018 0.020 1 50 12 12 PHE HB2 H 3.060 0.020 2 51 12 12 PHE HB3 H 3.060 0.020 2 52 12 12 PHE N N 123.128 0.300 1 53 13 13 ALA H H 8.068 0.020 1 54 13 13 ALA HA H 4.157 0.020 1 55 13 13 ALA HB H 1.189 0.020 1 56 13 13 ALA N N 123.710 0.300 1 57 14 14 GLU H H 7.934 0.020 1 58 14 14 GLU HA H 4.142 0.020 1 59 14 14 GLU HB2 H 1.576 0.020 2 60 14 14 GLU HB3 H 1.189 0.020 2 61 14 14 GLU N N 122.703 0.300 1 62 15 15 TYR H H 7.394 0.020 1 63 15 15 TYR HA H 4.343 0.020 1 64 15 15 TYR HB2 H 2.936 0.020 2 65 15 15 TYR HB3 H 2.936 0.020 2 66 15 15 TYR N N 116.589 0.300 1 67 16 16 TRP H H 7.996 0.020 1 68 16 16 TRP HA H 4.034 0.020 1 69 16 16 TRP HB2 H 2.627 0.020 2 70 16 16 TRP HB3 H 2.627 0.020 2 71 16 16 TRP N N 118.490 0.300 1 72 17 17 ASN H H 8.470 0.020 1 73 17 17 ASN HA H 4.328 0.020 1 74 17 17 ASN N N 110.763 0.300 1 75 18 18 LEU H H 8.449 0.020 1 76 18 18 LEU HA H 3.771 0.020 1 77 18 18 LEU N N 111.233 0.300 1 78 19 19 LEU H H 7.456 0.020 1 79 19 19 LEU HA H 4.018 0.020 1 80 19 19 LEU HB2 H 1.792 0.020 2 81 19 19 LEU HB3 H 1.792 0.020 2 82 19 19 LEU N N 113.116 0.300 1 83 20 20 SER H H 8.003 0.020 1 84 20 20 SER HA H 3.972 0.020 1 85 20 20 SER N N 111.251 0.300 1 86 21 21 ALA H H 7.442 0.020 1 87 21 21 ALA HA H 4.111 0.020 1 88 21 21 ALA HB H 1.220 0.020 1 89 21 21 ALA N N 123.375 0.300 1 90 22 22 GLY H H 7.879 0.020 1 91 22 22 GLY HA2 H 3.740 0.020 2 92 22 22 GLY HA3 H 3.740 0.020 2 93 22 22 GLY N N 106.566 0.300 1 94 23 23 GLY H H 8.033 0.020 1 95 23 23 GLY HA2 H 3.740 0.020 2 96 23 23 GLY HA3 H 3.740 0.020 2 97 23 23 GLY N N 107.532 0.300 1 98 24 24 VAL H H 7.950 0.020 1 99 24 24 VAL HA H 3.987 0.020 1 100 24 24 VAL HB H 1.807 0.020 1 101 24 24 VAL HG1 H 0.648 0.020 2 102 24 24 VAL HG2 H 0.648 0.020 2 103 24 24 VAL N N 117.804 0.300 1 104 25 25 CYS H H 8.748 0.020 1 105 25 25 CYS HA H 4.961 0.020 1 106 25 25 CYS HB2 H 2.565 0.020 2 107 25 25 CYS HB3 H 2.900 0.020 2 108 25 25 CYS N N 125.300 0.300 1 109 26 26 PRO HA H 4.420 0.020 1 110 26 26 PRO HB2 H 2.360 0.020 2 111 26 26 PRO HB3 H 1.900 0.020 2 112 26 26 PRO HG2 H 2.050 0.020 2 113 26 26 PRO HG3 H 1.980 0.020 2 114 26 26 PRO HD2 H 3.890 0.020 2 115 26 26 PRO HD3 H 3.890 0.020 2 116 27 27 LYS H H 8.125 0.020 1 117 27 27 LYS HA H 4.096 0.020 1 118 27 27 LYS HB2 H 1.622 0.020 2 119 27 27 LYS HB3 H 1.890 0.020 2 120 27 27 LYS HG2 H 1.520 0.020 2 121 27 27 LYS HG3 H 1.420 0.020 2 122 27 27 LYS HD2 H 1.740 0.020 2 123 27 27 LYS HD3 H 1.740 0.020 2 124 27 27 LYS HE2 H 3.040 0.020 2 125 27 27 LYS HE3 H 3.040 0.020 2 126 27 27 LYS N N 120.668 0.300 1 127 28 28 ILE H H 7.550 0.020 1 128 28 28 ILE HA H 4.204 0.020 1 129 28 28 ILE HB H 1.653 0.020 1 130 28 28 ILE HG12 H 1.390 0.020 2 131 28 28 ILE HG13 H 1.120 0.020 2 132 28 28 ILE N N 121.619 0.300 1 133 29 29 LEU H H 8.593 0.020 1 134 29 29 LEU HA H 4.358 0.020 1 135 29 29 LEU HB2 H 1.560 0.020 2 136 29 29 LEU HB3 H 1.550 0.020 2 137 29 29 LEU HG H 1.297 0.020 1 138 29 29 LEU N N 128.057 0.300 1 139 30 30 GLN H H 8.817 0.020 1 140 30 30 GLN HA H 4.358 0.020 1 141 30 30 GLN HB2 H 1.916 0.020 2 142 30 30 GLN HB3 H 1.390 0.020 2 143 30 30 GLN HG2 H 2.287 0.020 2 144 30 30 GLN HG3 H 2.287 0.020 2 145 30 30 GLN N N 126.353 0.300 1 146 31 31 ARG H H 8.659 0.020 1 147 31 31 ARG HA H 4.266 0.020 1 148 31 31 ARG HB2 H 1.436 0.020 2 149 31 31 ARG HB3 H 1.436 0.020 2 150 31 31 ARG N N 127.641 0.300 1 151 32 32 CYS H H 8.149 0.020 1 152 32 32 CYS HA H 4.940 0.020 1 153 32 32 CYS HB2 H 3.250 0.020 2 154 32 32 CYS HB3 H 2.980 0.020 2 155 32 32 CYS N N 126.180 0.300 1 156 33 33 ARG H H 7.952 0.020 1 157 33 33 ARG HA H 4.575 0.020 1 158 33 33 ARG HB2 H 1.930 0.020 2 159 33 33 ARG HB3 H 1.545 0.020 2 160 33 33 ARG HG2 H 1.680 0.020 2 161 33 33 ARG HG3 H 1.680 0.020 2 162 33 33 ARG HD2 H 3.200 0.020 2 163 33 33 ARG HD3 H 3.240 0.020 2 164 33 33 ARG HE H 7.320 0.020 1 165 33 33 ARG N N 117.135 0.300 1 166 34 34 ARG H H 9.221 0.020 1 167 34 34 ARG HA H 4.266 0.020 1 168 34 34 ARG HB2 H 2.070 0.020 2 169 34 34 ARG HB3 H 1.576 0.020 2 170 34 34 ARG HG2 H 1.610 0.020 2 171 34 34 ARG HG3 H 1.510 0.020 2 172 34 34 ARG HD2 H 3.200 0.020 2 173 34 34 ARG HD3 H 3.200 0.020 2 174 34 34 ARG HE H 7.190 0.020 1 175 34 34 ARG N N 117.368 0.300 1 176 35 35 ASP H H 9.062 0.020 1 177 35 35 ASP HA H 4.559 0.020 1 178 35 35 ASP HB2 H 2.256 0.020 2 179 35 35 ASP HB3 H 3.020 0.020 2 180 35 35 ASP N N 124.250 0.300 1 181 36 36 SER H H 8.009 0.020 1 182 36 36 SER HA H 3.957 0.020 1 183 36 36 SER HB2 H 3.864 0.020 2 184 36 36 SER HB3 H 3.020 0.020 2 185 36 36 SER N N 111.255 0.300 1 186 37 37 ASP H H 7.592 0.020 1 187 37 37 ASP HA H 4.374 0.020 1 188 37 37 ASP HB2 H 2.101 0.020 2 189 37 37 ASP HB3 H 3.080 0.020 2 190 37 37 ASP N N 120.379 0.300 1 191 38 38 CYS H H 7.686 0.020 1 192 38 38 CYS HA H 4.668 0.020 1 193 38 38 CYS HB2 H 2.900 0.020 2 194 38 38 CYS HB3 H 2.581 0.020 2 195 38 38 CYS N N 117.086 0.300 1 196 39 39 PRO HA H 4.670 0.020 1 197 39 39 PRO HB2 H 2.320 0.020 2 198 39 39 PRO HB3 H 1.980 0.020 2 199 39 39 PRO HG2 H 2.130 0.020 2 200 39 39 PRO HG3 H 2.080 0.020 2 201 39 39 PRO HD2 H 3.790 0.020 2 202 39 39 PRO HD3 H 3.480 0.020 2 203 40 40 GLY H H 8.425 0.020 1 204 40 40 GLY HA2 H 3.632 0.020 2 205 40 40 GLY HA3 H 3.800 0.020 2 206 40 40 GLY N N 107.269 0.300 1 207 41 41 ALA H H 8.198 0.020 1 208 41 41 ALA HA H 4.219 0.020 1 209 41 41 ALA HB H 1.034 0.020 1 210 41 41 ALA N N 125.640 0.300 1 211 42 42 CYS H H 8.167 0.020 1 212 42 42 CYS HA H 4.358 0.020 1 213 42 42 CYS HB2 H 3.260 0.020 2 214 42 42 CYS HB3 H 3.260 0.020 2 215 42 42 CYS N N 117.393 0.300 1 216 43 43 ILE H H 8.879 0.020 1 217 43 43 ILE HA H 4.250 0.020 1 218 43 43 ILE HB H 2.209 0.020 1 219 43 43 ILE HG12 H 1.120 0.020 2 220 43 43 ILE HG13 H 1.020 0.020 2 221 43 43 ILE N N 114.105 0.300 1 222 44 44 CYS H H 9.260 0.020 1 223 44 44 CYS HA H 4.745 0.020 1 224 44 44 CYS HB2 H 2.256 0.020 2 225 44 44 CYS HB3 H 2.642 0.020 2 226 44 44 CYS N N 120.771 0.300 1 227 45 45 ARG H H 7.988 0.020 1 228 45 45 ARG HA H 4.111 0.020 1 229 45 45 ARG HB2 H 2.318 0.020 2 230 45 45 ARG HB3 H 2.110 0.020 2 231 45 45 ARG HG2 H 1.800 0.020 2 232 45 45 ARG HG3 H 1.421 0.020 2 233 45 45 ARG HD2 H 3.300 0.020 2 234 45 45 ARG HD3 H 3.300 0.020 2 235 45 45 ARG N N 128.339 0.300 1 236 46 46 GLY H H 8.891 0.020 1 237 46 46 GLY HA2 H 3.740 0.020 2 238 46 46 GLY HA3 H 3.740 0.020 2 239 46 46 GLY N N 108.569 0.300 1 240 47 47 ASN H H 7.648 0.020 1 241 47 47 ASN HA H 4.482 0.020 1 242 47 47 ASN HB2 H 3.230 0.020 2 243 47 47 ASN HB3 H 2.920 0.020 2 244 47 47 ASN HD21 H 7.306 0.020 2 245 47 47 ASN HD22 H 6.928 0.020 2 246 47 47 ASN N N 115.750 0.300 1 247 48 48 GLY H H 8.275 0.020 1 248 48 48 GLY HA2 H 3.802 0.020 2 249 48 48 GLY HA3 H 3.508 0.020 2 250 48 48 GLY N N 107.292 0.300 1 251 49 49 TYR H H 7.170 0.020 1 252 49 49 TYR HA H 5.054 0.020 1 253 49 49 TYR HB2 H 2.503 0.020 2 254 49 49 TYR HB3 H 2.905 0.020 2 255 49 49 TYR HD1 H 6.930 0.020 3 256 49 49 TYR HD2 H 6.930 0.020 3 257 49 49 TYR HE1 H 6.760 0.020 3 258 49 49 TYR HE2 H 6.760 0.020 3 259 49 49 TYR N N 116.570 0.300 1 260 50 50 CYS H H 8.631 0.020 1 261 50 50 CYS HA H 5.286 0.020 1 262 50 50 CYS HB2 H 3.214 0.020 2 263 50 50 CYS HB3 H 2.860 0.020 2 264 50 50 CYS N N 119.842 0.300 1 265 51 51 GLY H H 9.644 0.020 1 266 51 51 GLY HA2 H 4.281 0.020 2 267 51 51 GLY HA3 H 3.771 0.020 2 268 51 51 GLY N N 109.310 0.300 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MCo-PMI _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 92 1 LEU H H 8.466 0.020 1 2 92 1 LEU HA H 4.218 0.020 1 3 92 1 LEU HB2 H 1.553 0.020 2 4 92 1 LEU HB3 H 1.894 0.020 2 5 92 1 LEU HG H 1.197 0.020 1 6 92 1 LEU CA C 51.393 0.300 1 7 92 1 LEU CB C 40.770 0.300 1 8 92 1 LEU N N 127.583 0.300 1 9 93 2 VAL H H 9.616 0.020 1 10 93 2 VAL HA H 4.326 0.020 1 11 93 2 VAL HB H 1.971 0.020 1 12 93 2 VAL CA C 55.881 0.300 1 13 93 2 VAL CB C 33.232 0.300 1 14 93 2 VAL N N 114.915 0.300 1 15 94 3 ARG H H 9.257 0.020 1 16 94 3 ARG HA H 4.373 0.020 1 17 94 3 ARG HB2 H 1.816 0.020 2 18 94 3 ARG HB3 H 1.816 0.020 2 19 94 3 ARG HG2 H 1.460 0.020 2 20 94 3 ARG HG3 H 1.460 0.020 2 21 94 3 ARG HD2 H 3.009 0.020 2 22 94 3 ARG HD3 H 3.009 0.020 2 23 94 3 ARG CA C 55.914 0.300 1 24 94 3 ARG CB C 29.375 0.300 1 25 94 3 ARG N N 121.764 0.300 1 26 95 4 PRO CA C 62.949 0.300 1 27 95 4 PRO CB C 32.675 0.300 1 28 96 5 LYS H H 8.312 0.020 1 29 96 5 LYS CA C 56.775 0.300 1 30 96 5 LYS N N 123.281 0.300 1 31 97 6 PRO CA C 67.588 0.300 1 32 97 6 PRO CB C 32.651 0.300 1 33 98 7 LEU H H 8.755 0.020 1 34 98 7 LEU HA H 4.280 0.020 1 35 98 7 LEU HB2 H 1.460 0.020 2 36 98 7 LEU HB3 H 1.460 0.020 2 37 98 7 LEU HG H 1.305 0.020 1 38 98 7 LEU CA C 52.779 0.300 1 39 98 7 LEU CB C 41.455 0.300 1 40 98 7 LEU N N 120.796 0.300 1 41 99 8 LEU H H 8.505 0.020 1 42 99 8 LEU HA H 4.076 0.020 1 43 99 8 LEU CA C 53.241 0.300 1 44 99 8 LEU CB C 40.798 0.300 1 45 99 8 LEU N N 120.182 0.300 1 46 100 9 LEU H H 8.356 0.020 1 47 100 9 LEU HA H 4.156 0.020 1 48 100 9 LEU HB2 H 1.801 0.020 2 49 100 9 LEU HB3 H 1.801 0.020 2 50 100 9 LEU CA C 53.373 0.300 1 51 100 9 LEU N N 121.221 0.300 1 52 101 10 LYS H H 7.701 0.020 1 53 101 10 LYS HA H 4.233 0.020 1 54 101 10 LYS HB2 H 1.630 0.020 2 55 101 10 LYS HB3 H 1.630 0.020 2 56 101 10 LYS HG2 H 1.429 0.020 2 57 101 10 LYS HG3 H 1.429 0.020 2 58 101 10 LYS CA C 56.881 0.300 1 59 101 10 LYS CB C 29.298 0.300 1 60 101 10 LYS N N 117.869 0.300 1 61 102 11 LEU H H 7.304 0.020 1 62 102 11 LEU HG H 1.476 0.020 1 63 102 11 LEU CA C 56.881 0.300 1 64 102 11 LEU CB C 41.160 0.300 1 65 102 11 LEU N N 120.929 0.300 1 66 103 12 LEU H H 8.108 0.020 1 67 103 12 LEU HA H 4.063 0.020 1 68 103 12 LEU HB2 H 1.940 0.020 2 69 103 12 LEU HB3 H 1.940 0.020 2 70 103 12 LEU CA C 56.673 0.300 1 71 103 12 LEU CB C 39.131 0.300 1 72 103 12 LEU N N 119.513 0.300 1 73 104 13 LYS H H 8.618 0.020 1 74 104 13 LYS HA H 4.078 0.020 1 75 104 13 LYS HB2 H 1.584 0.020 2 76 104 13 LYS HB3 H 1.584 0.020 2 77 104 13 LYS CA C 56.541 0.300 1 78 104 13 LYS CB C 29.375 0.300 1 79 104 13 LYS N N 118.036 0.300 1 80 105 14 SER H H 7.724 0.020 1 81 105 14 SER HA H 4.249 0.020 1 82 105 14 SER HB2 H 3.567 0.020 2 83 105 14 SER HB3 H 3.567 0.020 2 84 105 14 SER CA C 58.851 0.300 1 85 105 14 SER CB C 60.831 0.300 1 86 105 14 SER N N 116.461 0.300 1 87 106 15 VAL H H 7.106 0.020 1 88 106 15 VAL HA H 4.572 0.020 1 89 106 15 VAL HB H 1.882 0.020 1 90 106 15 VAL CA C 57.630 0.300 1 91 106 15 VAL CB C 28.220 0.300 1 92 106 15 VAL N N 112.682 0.300 1 93 107 16 GLY H H 7.339 0.020 1 94 107 16 GLY HA2 H 4.247 0.020 2 95 107 16 GLY HA3 H 3.567 0.020 2 96 107 16 GLY CA C 42.648 0.300 1 97 107 16 GLY N N 105.947 0.300 1 98 108 17 ALA H H 7.207 0.020 1 99 108 17 ALA HA H 3.892 0.020 1 100 108 17 ALA HB H 1.026 0.020 1 101 108 17 ALA CA C 50.205 0.300 1 102 108 17 ALA CB C 15.593 0.300 1 103 108 17 ALA N N 124.763 0.300 1 104 109 18 GLN H H 8.638 0.020 1 105 109 18 GLN HA H 4.373 0.020 1 106 109 18 GLN HB2 H 1.522 0.020 2 107 109 18 GLN HB3 H 1.522 0.020 2 108 109 18 GLN CA C 52.746 0.300 1 109 109 18 GLN CB C 29.452 0.300 1 110 109 18 GLN N N 117.687 0.300 1 111 110 19 LYS H H 7.191 0.020 1 112 110 19 LYS HA H 3.985 0.020 1 113 110 19 LYS HB2 H 1.584 0.020 2 114 110 19 LYS HB3 H 1.584 0.020 2 115 110 19 LYS HG2 H 1.491 0.020 2 116 110 19 LYS HG3 H 1.491 0.020 2 117 110 19 LYS HE2 H 3.056 0.020 2 118 110 19 LYS HE3 H 3.056 0.020 2 119 110 19 LYS CA C 52.647 0.300 1 120 110 19 LYS CB C 31.993 0.300 1 121 110 19 LYS N N 118.004 0.300 1 122 111 20 ASP H H 8.375 0.020 1 123 111 20 ASP CA C 55.178 0.300 1 124 111 20 ASP N N 120.877 0.300 1 125 112 21 THR H H 6.921 0.020 1 126 112 21 THR HA H 4.497 0.020 1 127 112 21 THR HB H 4.280 0.020 1 128 112 21 THR HG2 H 1.181 0.020 1 129 112 21 THR CA C 57.828 0.300 1 130 112 21 THR CB C 68.643 0.300 1 131 112 21 THR N N 111.257 0.300 1 132 113 22 TYR H H 8.707 0.020 1 133 113 22 TYR HA H 4.775 0.020 1 134 113 22 TYR HB2 H 3.195 0.020 2 135 113 22 TYR HB3 H 3.195 0.020 2 136 113 22 TYR CA C 54.495 0.300 1 137 113 22 TYR CB C 36.463 0.300 1 138 113 22 TYR N N 120.011 0.300 1 139 114 23 THR H H 8.915 0.020 1 140 114 23 THR HA H 4.404 0.020 1 141 114 23 THR HB H 3.892 0.020 1 142 114 23 THR HG2 H 1.181 0.020 1 143 114 23 THR CA C 57.729 0.300 1 144 114 23 THR CB C 68.181 0.300 1 145 114 23 THR N N 109.880 0.300 1 146 115 24 MET H H 8.714 0.020 1 147 115 24 MET HA H 4.249 0.020 1 148 115 24 MET CA C 53.670 0.300 1 149 115 24 MET CB C 31.800 0.300 1 150 115 24 MET N N 121.767 0.300 1 151 116 25 LYS H H 8.458 0.020 1 152 116 25 LYS HA H 4.280 0.020 1 153 116 25 LYS HB2 H 1.414 0.020 2 154 116 25 LYS HB3 H 1.414 0.020 2 155 116 25 LYS HG2 H 1.197 0.020 2 156 116 25 LYS HG3 H 1.197 0.020 2 157 116 25 LYS CA C 55.518 0.300 1 158 116 25 LYS CB C 27.219 0.300 1 159 116 25 LYS N N 116.611 0.300 1 160 117 26 GLU H H 8.098 0.020 1 161 117 26 GLU HA H 4.032 0.020 1 162 117 26 GLU HB2 H 1.770 0.020 2 163 117 26 GLU HB3 H 1.770 0.020 2 164 117 26 GLU HG2 H 1.940 0.020 2 165 117 26 GLU HG3 H 1.940 0.020 2 166 117 26 GLU CA C 59.181 0.300 1 167 117 26 GLU CB C 27.681 0.300 1 168 117 26 GLU N N 121.352 0.300 1 169 118 27 VAL H H 8.249 0.020 1 170 118 27 VAL HA H 4.280 0.020 1 171 118 27 VAL HB H 2.157 0.020 1 172 118 27 VAL HG1 H 0.949 0.020 2 173 118 27 VAL HG2 H 0.949 0.020 2 174 118 27 VAL CA C 55.485 0.300 1 175 118 27 VAL CB C 30.520 0.300 1 176 118 27 VAL N N 119.299 0.300 1 177 119 28 LEU H H 8.398 0.020 1 178 119 28 LEU HA H 3.972 0.020 1 179 119 28 LEU CA C 52.581 0.300 1 180 119 28 LEU CB C 40.829 0.300 1 181 119 28 LEU N N 120.244 0.300 1 182 120 29 PHE H H 8.061 0.020 1 183 120 29 PHE CA C 61.535 0.300 1 184 120 29 PHE CB C 38.408 0.300 1 185 120 29 PHE N N 121.826 0.300 1 186 121 30 TYR H H 8.508 0.020 1 187 121 30 TYR HA H 4.218 0.020 1 188 121 30 TYR HB2 H 2.839 0.020 2 189 121 30 TYR HB3 H 2.839 0.020 2 190 121 30 TYR CA C 59.907 0.300 1 191 121 30 TYR CB C 36.305 0.300 1 192 121 30 TYR N N 119.025 0.300 1 193 122 31 LEU H H 8.674 0.020 1 194 122 31 LEU HA H 4.419 0.020 1 195 122 31 LEU HB2 H 1.599 0.020 2 196 122 31 LEU HB3 H 1.599 0.020 2 197 122 31 LEU HG H 1.491 0.020 1 198 122 31 LEU HD1 H 0.654 0.020 2 199 122 31 LEU HD2 H 0.654 0.020 2 200 122 31 LEU CA C 55.419 0.300 1 201 122 31 LEU CB C 40.000 0.300 1 202 122 31 LEU N N 120.471 0.300 1 203 123 32 GLY H H 8.013 0.020 1 204 123 32 GLY HA2 H 3.939 0.020 2 205 123 32 GLY HA3 H 3.939 0.020 2 206 123 32 GLY CA C 43.374 0.300 1 207 123 32 GLY N N 106.532 0.300 1 208 124 33 GLN H H 7.508 0.020 1 209 124 33 GLN HA H 3.923 0.020 1 210 124 33 GLN HB2 H 2.204 0.020 2 211 124 33 GLN HB3 H 2.204 0.020 2 212 124 33 GLN HG2 H 2.312 0.020 2 213 124 33 GLN HG3 H 2.312 0.020 2 214 124 33 GLN CA C 55.386 0.300 1 215 124 33 GLN CB C 26.064 0.300 1 216 124 33 GLN N N 118.850 0.300 1 217 125 34 TYR H H 8.441 0.020 1 218 125 34 TYR HA H 4.249 0.020 1 219 125 34 TYR HB2 H 2.684 0.020 2 220 125 34 TYR HB3 H 2.684 0.020 2 221 125 34 TYR CA C 59.808 0.300 1 222 125 34 TYR CB C 38.769 0.300 1 223 125 34 TYR N N 123.374 0.300 1 224 126 35 ILE H H 8.587 0.020 1 225 126 35 ILE HA H 4.109 0.020 1 226 126 35 ILE HB H 1.754 0.020 1 227 126 35 ILE HG12 H 1.026 0.020 2 228 126 35 ILE HG13 H 1.026 0.020 2 229 126 35 ILE HD1 H 0.561 0.020 1 230 126 35 ILE CA C 53.637 0.300 1 231 126 35 ILE CB C 34.765 0.300 1 232 126 35 ILE N N 121.486 0.300 1 233 127 36 MET H H 7.939 0.020 1 234 127 36 MET HA H 4.280 0.020 1 235 127 36 MET HB2 H 2.064 0.020 2 236 127 36 MET HB3 H 1.956 0.020 2 237 127 36 MET HE H 1.584 0.020 1 238 127 36 MET CA C 56.863 0.300 1 239 127 36 MET CB C 30.838 0.300 1 240 127 36 MET N N 115.880 0.300 1 241 128 37 THR H H 8.408 0.020 1 242 128 37 THR HA H 4.280 0.020 1 243 128 37 THR HB H 3.768 0.020 1 244 128 37 THR HG2 H 1.135 0.020 1 245 128 37 THR CA C 63.241 0.300 1 246 128 37 THR CB C 65.948 0.300 1 247 128 37 THR N N 115.174 0.300 1 248 129 38 LYS H H 7.373 0.020 1 249 129 38 LYS HA H 3.830 0.020 1 250 129 38 LYS HB2 H 1.770 0.020 2 251 129 38 LYS HB3 H 1.770 0.020 2 252 129 38 LYS HG2 H 1.569 0.020 2 253 129 38 LYS HG3 H 1.569 0.020 2 254 129 38 LYS CA C 53.449 0.300 1 255 129 38 LYS CB C 28.297 0.300 1 256 129 38 LYS N N 118.205 0.300 1 257 130 39 ARG H H 7.349 0.020 1 258 130 39 ARG HA H 4.001 0.020 1 259 130 39 ARG HB2 H 1.553 0.020 2 260 130 39 ARG HB3 H 1.553 0.020 2 261 130 39 ARG HD2 H 3.071 0.020 2 262 130 39 ARG HD3 H 3.071 0.020 2 263 130 39 ARG CA C 53.449 0.300 1 264 130 39 ARG CB C 28.500 0.300 1 265 130 39 ARG N N 116.701 0.300 1 266 131 40 LEU H H 7.109 0.020 1 267 131 40 LEU HA H 4.063 0.020 1 268 131 40 LEU HB2 H 1.801 0.020 2 269 131 40 LEU HB3 H 1.801 0.020 2 270 131 40 LEU HG H 1.584 0.020 1 271 131 40 LEU CA C 52.053 0.300 1 272 131 40 LEU CB C 35.280 0.300 1 273 131 40 LEU N N 112.985 0.300 1 274 132 41 TYR H H 7.440 0.020 1 275 132 41 TYR HA H 4.326 0.020 1 276 132 41 TYR HB2 H 3.180 0.020 2 277 132 41 TYR HB3 H 3.180 0.020 2 278 132 41 TYR CA C 55.947 0.300 1 279 132 41 TYR CB C 38.550 0.300 1 280 132 41 TYR N N 119.303 0.300 1 281 133 42 ASP H H 8.469 0.020 1 282 133 42 ASP HA H 4.590 0.020 1 283 133 42 ASP HB2 H 1.971 0.020 2 284 133 42 ASP HB3 H 1.971 0.020 2 285 133 42 ASP CA C 50.380 0.300 1 286 133 42 ASP CB C 36.536 0.300 1 287 133 42 ASP N N 122.526 0.300 1 288 134 43 GLU H H 8.503 0.020 1 289 134 43 GLU HA H 4.140 0.020 1 290 134 43 GLU HB2 H 1.692 0.020 2 291 134 43 GLU HB3 H 1.692 0.020 2 292 134 43 GLU CA C 55.518 0.300 1 293 134 43 GLU CB C 28.836 0.300 1 294 134 43 GLU N N 123.302 0.300 1 295 135 44 LYS H H 8.569 0.020 1 296 135 44 LYS HA H 4.388 0.020 1 297 135 44 LYS HB2 H 1.906 0.020 2 298 135 44 LYS HB3 H 1.940 0.020 2 299 135 44 LYS HG2 H 1.259 0.020 2 300 135 44 LYS HG3 H 1.259 0.020 2 301 135 44 LYS CA C 56.640 0.300 1 302 135 44 LYS CB C 33.687 0.300 1 303 135 44 LYS N N 118.040 0.300 1 304 136 45 GLN H H 8.112 0.020 1 305 136 45 GLN HB2 H 1.850 0.020 2 306 136 45 GLN HB3 H 1.569 0.020 2 307 136 45 GLN HG2 H 1.925 0.020 2 308 136 45 GLN HG3 H 1.925 0.020 2 309 136 45 GLN CA C 54.000 0.300 1 310 136 45 GLN CB C 28.346 0.300 1 311 136 45 GLN N N 119.441 0.300 1 312 137 46 GLN H H 7.899 0.020 1 313 137 46 GLN HA H 3.923 0.020 1 314 137 46 GLN HB2 H 2.002 0.020 2 315 137 46 GLN HB3 H 2.002 0.020 2 316 137 46 GLN CA C 54.538 0.300 1 317 137 46 GLN CB C 27.758 0.300 1 318 137 46 GLN N N 119.085 0.300 1 319 138 47 HIS H H 8.086 0.020 1 320 138 47 HIS HA H 3.985 0.020 1 321 138 47 HIS HB2 H 2.777 0.020 2 322 138 47 HIS HB3 H 2.777 0.020 2 323 138 47 HIS CA C 54.627 0.300 1 324 138 47 HIS CB C 26.027 0.300 1 325 138 47 HIS N N 118.458 0.300 1 326 139 48 ILE H H 7.849 0.020 1 327 139 48 ILE HA H 4.249 0.020 1 328 139 48 ILE HB H 1.940 0.020 1 329 139 48 ILE HG12 H 0.871 0.020 2 330 139 48 ILE HG13 H 0.871 0.020 2 331 139 48 ILE CA C 53.274 0.300 1 332 139 48 ILE CB C 36.382 0.300 1 333 139 48 ILE N N 118.051 0.300 1 334 140 49 VAL H H 8.814 0.020 1 335 140 49 VAL HA H 4.171 0.020 1 336 140 49 VAL HB H 1.925 0.020 1 337 140 49 VAL HG1 H 0.856 0.020 2 338 140 49 VAL CA C 59.438 0.300 1 339 140 49 VAL CB C 32.507 0.300 1 340 140 49 VAL N N 121.496 0.300 1 341 141 50 TYR H H 8.109 0.020 1 342 141 50 TYR HA H 4.249 0.020 1 343 141 50 TYR HB2 H 2.730 0.020 2 344 141 50 TYR HB3 H 2.730 0.020 2 345 141 50 TYR CA C 59.247 0.300 1 346 141 50 TYR CB C 39.462 0.300 1 347 141 50 TYR N N 121.619 0.300 1 348 142 51 CYS H H 8.471 0.020 1 349 142 51 CYS CA C 55.976 0.300 1 350 142 51 CYS CB C 29.482 0.300 1 351 143 52 SER H H 7.658 0.020 1 352 143 52 SER HA H 4.202 0.020 1 353 143 52 SER HB2 H 3.567 0.020 2 354 143 52 SER HB3 H 3.567 0.020 2 355 143 52 SER CA C 57.145 0.300 1 356 143 52 SER CB C 60.049 0.300 1 357 143 52 SER N N 116.148 0.300 1 358 144 53 ASN H H 8.657 0.020 1 359 144 53 ASN HA H 4.404 0.020 1 360 144 53 ASN HB2 H 1.987 0.020 2 361 144 53 ASN HB3 H 1.987 0.020 2 362 144 53 ASN CA C 55.528 0.300 1 363 144 53 ASN CB C 38.538 0.300 1 364 144 53 ASN N N 118.343 0.300 1 365 145 54 ASP H H 8.237 0.020 1 366 145 54 ASP CA C 52.690 0.300 1 367 145 54 ASP CB C 39.616 0.300 1 368 145 54 ASP N N 121.163 0.300 1 369 147 56 LEU H H 9.756 0.020 1 370 147 56 LEU HA H 4.388 0.020 1 371 147 56 LEU HB2 H 1.522 0.020 2 372 147 56 LEU HB3 H 1.522 0.020 2 373 147 56 LEU HG H 1.119 0.020 1 374 147 56 LEU HD1 H 0.515 0.020 2 375 147 56 LEU HD2 H 0.515 0.020 2 376 147 56 LEU CA C 55.155 0.300 1 377 147 56 LEU CB C 40.107 0.300 1 378 147 56 LEU N N 118.492 0.300 1 379 148 57 GLY H H 7.687 0.020 1 380 148 57 GLY HA2 H 4.156 0.020 2 381 148 57 GLY HA3 H 3.614 0.020 2 382 148 57 GLY CA C 44.991 0.300 1 383 148 57 GLY N N 106.609 0.300 1 384 149 58 ASP H H 7.388 0.020 1 385 149 58 ASP HA H 4.249 0.020 1 386 149 58 ASP HB2 H 2.905 0.020 2 387 149 58 ASP HB3 H 2.576 0.020 2 388 149 58 ASP CA C 53.868 0.300 1 389 149 58 ASP CB C 37.539 0.300 1 390 149 58 ASP N N 122.846 0.300 1 391 150 59 LEU H H 8.285 0.020 1 392 150 59 LEU HA H 4.311 0.020 1 393 150 59 LEU HB2 H 2.018 0.020 2 394 150 59 LEU HB3 H 2.018 0.020 2 395 150 59 LEU CA C 55.528 0.300 1 396 150 59 LEU CB C 36.767 0.300 1 397 150 59 LEU N N 116.803 0.300 1 398 151 60 PHE H H 8.644 0.020 1 399 151 60 PHE HA H 4.419 0.020 1 400 151 60 PHE HB2 H 2.622 0.020 2 401 151 60 PHE HB3 H 2.622 0.020 2 402 151 60 PHE CA C 52.845 0.300 1 403 151 60 PHE CB C 35.386 0.300 1 404 151 60 PHE N N 117.800 0.300 1 405 152 61 GLY H H 8.160 0.020 1 406 152 61 GLY HA2 H 4.311 0.020 2 407 152 61 GLY HA3 H 3.846 0.020 2 408 152 61 GLY CA C 43.605 0.300 1 409 152 61 GLY N N 108.161 0.300 1 410 153 62 VAL H H 6.981 0.020 1 411 153 62 VAL HA H 3.861 0.020 1 412 153 62 VAL HB H 1.940 0.020 1 413 153 62 VAL HG1 H 0.670 0.020 2 414 153 62 VAL HG2 H 0.670 0.020 2 415 153 62 VAL CA C 54.142 0.300 1 416 153 62 VAL CB C 32.070 0.300 1 417 153 62 VAL N N 108.166 0.300 1 418 154 63 PRO CA C 63.330 0.300 1 419 154 63 PRO CB C 32.114 0.300 1 420 155 64 SER H H 7.205 0.020 1 421 155 64 SER HA H 4.450 0.020 1 422 155 64 SER HB2 H 3.846 0.020 2 423 155 64 SER HB3 H 3.846 0.020 2 424 155 64 SER CA C 54.043 0.300 1 425 155 64 SER CB C 62.139 0.300 1 426 155 64 SER N N 111.507 0.300 1 427 156 65 PHE H H 8.295 0.020 1 428 156 65 PHE HA H 4.109 0.020 1 429 156 65 PHE HB2 H 2.281 0.020 2 430 156 65 PHE HB3 H 2.281 0.020 2 431 156 65 PHE CA C 53.736 0.300 1 432 156 65 PHE CB C 37.208 0.300 1 433 156 65 PHE N N 114.289 0.300 1 434 157 66 SER H H 8.632 0.020 1 435 157 66 SER HA H 3.923 0.020 1 436 157 66 SER HB2 H 3.567 0.020 2 437 157 66 SER HB3 H 3.567 0.020 2 438 157 66 SER CA C 51.558 0.300 1 439 157 66 SER CB C 60.831 0.300 1 440 157 66 SER N N 111.907 0.300 1 441 158 67 VAL H H 10.282 0.020 1 442 158 67 VAL HA H 3.970 0.020 1 443 158 67 VAL HB H 1.770 0.020 1 444 158 67 VAL HG1 H 0.654 0.020 2 445 158 67 VAL HG2 H 0.654 0.020 2 446 158 67 VAL CA C 60.922 0.300 1 447 158 67 VAL CB C 29.340 0.300 1 448 158 67 VAL N N 127.097 0.300 1 449 159 68 LYS H H 7.774 0.020 1 450 159 68 LYS HA H 4.094 0.020 1 451 159 68 LYS HB2 H 1.863 0.020 2 452 159 68 LYS HB3 H 1.863 0.020 2 453 159 68 LYS HG2 H 1.321 0.020 2 454 159 68 LYS HG3 H 1.321 0.020 2 455 159 68 LYS CA C 55.683 0.300 1 456 159 68 LYS CB C 29.837 0.300 1 457 159 68 LYS N N 114.757 0.300 1 458 160 69 GLU H H 7.441 0.020 1 459 160 69 GLU HA H 4.264 0.020 1 460 160 69 GLU HB2 H 1.925 0.020 2 461 160 69 GLU HB3 H 1.925 0.020 2 462 160 69 GLU CA C 55.990 0.300 1 463 160 69 GLU CB C 28.220 0.300 1 464 160 69 GLU N N 119.592 0.300 1 465 161 70 HIS H H 7.664 0.020 1 466 161 70 HIS HA H 4.574 0.020 1 467 161 70 HIS HB2 H 2.963 0.020 2 468 161 70 HIS HB3 H 2.963 0.020 2 469 161 70 HIS CA C 56.937 0.300 1 470 161 70 HIS CB C 29.529 0.300 1 471 161 70 HIS N N 119.985 0.300 1 472 163 72 LYS H H 7.812 0.020 1 473 163 72 LYS HA H 4.001 0.020 1 474 163 72 LYS HB2 H 1.739 0.020 2 475 163 72 LYS HB3 H 1.739 0.020 2 476 163 72 LYS HG2 H 1.429 0.020 2 477 163 72 LYS HG3 H 1.429 0.020 2 478 163 72 LYS HE2 H 2.786 0.020 2 479 163 72 LYS HE3 H 2.529 0.020 2 480 163 72 LYS CA C 56.706 0.300 1 481 163 72 LYS CB C 29.452 0.300 1 482 163 72 LYS N N 119.699 0.300 1 483 164 73 ILE H H 7.624 0.020 1 484 164 73 ILE HA H 4.249 0.020 1 485 164 73 ILE HB H 1.770 0.020 1 486 164 73 ILE HG12 H 1.383 0.020 2 487 164 73 ILE HG13 H 1.383 0.020 2 488 164 73 ILE CA C 61.723 0.300 1 489 164 73 ILE CB C 33.687 0.300 1 490 164 73 ILE N N 118.636 0.300 1 491 165 74 TYR H H 8.085 0.020 1 492 165 74 TYR HA H 4.249 0.020 1 493 165 74 TYR HB2 H 2.777 0.020 2 494 165 74 TYR HB3 H 2.777 0.020 2 495 165 74 TYR CA C 60.468 0.300 1 496 165 74 TYR CB C 34.303 0.300 1 497 165 74 TYR N N 118.212 0.300 1 498 166 75 THR H H 8.057 0.020 1 499 166 75 THR HA H 4.295 0.020 1 500 166 75 THR HB H 3.737 0.020 1 501 166 75 THR HG2 H 1.119 0.020 1 502 166 75 THR CA C 64.627 0.300 1 503 166 75 THR CB C 65.425 0.300 1 504 166 75 THR N N 114.656 0.300 1 505 167 76 MET H H 7.508 0.020 1 506 167 76 MET HA H 4.187 0.020 1 507 167 76 MET HB2 H 1.754 0.020 2 508 167 76 MET HB3 H 1.754 0.020 2 509 167 76 MET CA C 56.937 0.300 1 510 167 76 MET CB C 30.453 0.300 1 511 167 76 MET N N 119.968 0.300 1 512 168 77 ILE H H 7.907 0.020 1 513 168 77 ILE CA C 63.934 0.300 1 514 168 77 ILE CB C 39.154 0.300 1 515 168 77 ILE N N 119.044 0.300 1 516 169 78 TYR H H 8.765 0.020 1 517 169 78 TYR HA H 4.744 0.020 1 518 169 78 TYR HB2 H 2.374 0.020 2 519 169 78 TYR HB3 H 2.374 0.020 2 520 169 78 TYR CA C 59.214 0.300 1 521 169 78 TYR CB C 34.611 0.300 1 522 169 78 TYR N N 118.499 0.300 1 523 170 79 ARG H H 7.237 0.020 1 524 170 79 ARG HA H 4.218 0.020 1 525 170 79 ARG HB2 H 1.599 0.020 2 526 170 79 ARG HB3 H 1.599 0.020 2 527 170 79 ARG HG2 H 1.104 0.020 2 528 170 79 ARG HG3 H 1.104 0.020 2 529 170 79 ARG CA C 55.617 0.300 1 530 170 79 ARG CB C 27.681 0.300 1 531 170 79 ARG N N 115.858 0.300 1 stop_ save_