data_16900 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MDM4 binds ligands via an induced fit mechanism in which disordered regions become structured ; _BMRB_accession_number 16900 _BMRB_flat_file_name bmr16900.str _Entry_type new _Submission_date 2010-04-23 _Accession_date 2010-04-23 _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 Sanchez Maria C. . 2 Renshaw Jonathan G. . 3 Davies Gareth O. . 4 Barlow Paul N. . 5 Vogtherr Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 "13C chemical shifts" 281 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-28 update BMRB 'complete entry citation' 2010-06-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16893 'MDM4 N-terminal domain' 16894 'MDM4 N-terminal domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'MDM4 binds ligands via a mechanism in which disordered regions become structured.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20515689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanchez Maria C. . 2 Renshaw Jonathan G. . 3 Davies Gareth . . 4 Barlow Paul N. . 5 Vogtherr Martin . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 584 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3035 _Page_last 3041 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MDM4-p53 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MDM4 $MDM4_N-terminal_domain 'p53 peptide' $p53_peptide 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_MDM4_N-terminal_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MDM4_N-terminal_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSHMDSASRISPGQINQVRP KLPLLKILHAAGAQGEMFTV KEVMHYLGQYIMVKQLYDQQ EQHMVYCGGDLLGELLGRQS FSVKDPSPLYDMLRKNLVTL AT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 GLY 2 11 SER 3 12 HIS 4 13 MET 5 14 ASP 6 15 SER 7 16 ALA 8 17 SER 9 18 ARG 10 19 ILE 11 20 SER 12 21 PRO 13 22 GLY 14 23 GLN 15 24 ILE 16 25 ASN 17 26 GLN 18 27 VAL 19 28 ARG 20 29 PRO 21 30 LYS 22 31 LEU 23 32 PRO 24 33 LEU 25 34 LEU 26 35 LYS 27 36 ILE 28 37 LEU 29 38 HIS 30 39 ALA 31 40 ALA 32 41 GLY 33 42 ALA 34 43 GLN 35 44 GLY 36 45 GLU 37 46 MET 38 47 PHE 39 48 THR 40 49 VAL 41 50 LYS 42 51 GLU 43 52 VAL 44 53 MET 45 54 HIS 46 55 TYR 47 56 LEU 48 57 GLY 49 58 GLN 50 59 TYR 51 60 ILE 52 61 MET 53 62 VAL 54 63 LYS 55 64 GLN 56 65 LEU 57 66 TYR 58 67 ASP 59 68 GLN 60 69 GLN 61 70 GLU 62 71 GLN 63 72 HIS 64 73 MET 65 74 VAL 66 75 TYR 67 76 CYS 68 77 GLY 69 78 GLY 70 79 ASP 71 80 LEU 72 81 LEU 73 82 GLY 74 83 GLU 75 84 LEU 76 85 LEU 77 86 GLY 78 87 ARG 79 88 GLN 80 89 SER 81 90 PHE 82 91 SER 83 92 VAL 84 93 LYS 85 94 ASP 86 95 PRO 87 96 SER 88 97 PRO 89 98 LEU 90 99 TYR 91 100 ASP 92 101 MET 93 102 LEU 94 103 ARG 95 104 LYS 96 105 ASN 97 106 LEU 98 107 VAL 99 108 THR 100 109 LEU 101 110 ALA 102 111 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 16893 "MDM4 N-terminal domain" 100.00 102 100.00 100.00 1.18e-67 BMRB 16894 MDM4_N-terminal_domain 100.00 102 100.00 100.00 1.18e-67 PDB 2VYR "Structure Of Human Mdm4 N-terminal Domain Bound To A Single Domain Antibody" 94.12 101 98.96 98.96 3.46e-62 PDB 3DAB "Structure Of The Human Mdmx Protein Bound To The P53 Tumor Suppressor Transactivation Domain" 87.25 90 100.00 100.00 3.96e-57 PDB 3FDO "Structure Of Human Mdmx In Complex With High Affinity Peptide" 87.25 90 100.00 100.00 3.96e-57 PDB 3FE7 "Crystal Structure Of Hdmx Bound To The P53-Peptidomimetic Ac-Phe-Met-Aib-Pmp-Trp-Glu-Ac3c-Leu-Nh2 At 1.35a" 96.08 100 100.00 100.00 3.97e-64 PDB 3FEA "Crystal Structure Of Hdmx Bound To The P53-Peptidomimetic Ac-Phe-Met-Aib-Pmp-6-Cl-Trp-Glu-Ac3c-Leu-Nh2 At 1.33a" 96.08 100 100.00 100.00 3.97e-64 PDB 3JZO "Human Mdmx Liganded With A 12mer Peptide (Pdi)" 87.25 89 100.00 100.00 3.64e-57 PDB 3JZP "Human Mdmx Liganded With A 12mer Peptide Inhibitor (Pdi6w)" 87.25 89 100.00 100.00 3.64e-57 PDB 3JZQ "Human Mdmx Liganded With A 12mer Peptide Inhibitor (Pdiq)" 87.25 89 100.00 100.00 3.64e-57 PDB 3LBJ "Structure Of Human Mdmx Protein In Complex With A Small Molecule Inhibitor" 87.25 90 100.00 100.00 3.88e-57 PDB 3U15 "Structure Of Hdmx With Dimer Inducing Indolyl Hydantoin Ro-2443" 96.08 100 100.00 100.00 3.97e-64 PDB 4RXZ "Crystal Structure Of Mdmx Phosporylated Tyr99 In Complex With A 12-mer Peptide" 83.33 85 98.82 98.82 4.67e-53 DBJ BAD96948 "mouse double minute 4 homolog [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 DBJ BAG64634 "unnamed protein product [Homo sapiens]" 99.02 127 97.03 97.03 2.50e-64 DBJ BAG65468 "unnamed protein product [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 DBJ BAK62829 "Mdm4 protein [Pan troglodytes]" 99.02 490 97.03 97.03 1.21e-62 EMBL CAE45961 "hypothetical protein [Homo sapiens]" 99.02 153 97.03 97.03 7.05e-64 EMBL CAH18300 "hypothetical protein [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 GB AAH67299 "Mdm4 p53 binding protein homolog (mouse) [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 GB AAI05107 "MDM4 protein [Homo sapiens]" 99.02 440 97.03 97.03 7.18e-63 GB AAO13494 "Mdm4, transformed 3T3 cell double minute 4, p53 binding protein (mouse) [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 GB AGJ70143 "Mdm4 p53 binding protein transcript variant B [Homo sapiens]" 99.02 172 97.03 97.03 1.67e-64 GB AGZ93683 "MDM4 protein variant G [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 REF NP_001191100 "protein Mdm4 isoform 2 [Homo sapiens]" 99.02 440 97.03 97.03 7.18e-63 REF NP_001265445 "protein Mdm4 isoform 4 [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 REF NP_001265447 "protein Mdm4 isoform 6 [Homo sapiens]" 99.02 116 97.03 97.03 2.49e-64 REF NP_001267305 "protein Mdm4 [Pan troglodytes]" 99.02 490 97.03 97.03 1.21e-62 REF NP_002384 "protein Mdm4 isoform 1 [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 SP O15151 "RecName: Full=Protein Mdm4; AltName: Full=Double minute 4 protein; AltName: Full=Mdm2-like p53-binding protein; AltName: Full=P" 99.02 490 97.03 97.03 1.21e-62 stop_ save_ save_p53_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p53_peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence ETFSDLWKLLP loop_ _Residue_seq_code _Residue_label 1 GLU 2 THR 3 PHE 4 SER 5 ASP 6 LEU 7 TRP 8 LYS 9 LEU 10 LEU 11 PRO 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 $MDM4_N-terminal_domain Human 9606 Eukaryota Metazoa Homo sapiens $p53_peptide 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 _Variant _Vector_name $MDM4_N-terminal_domain 'recombinant technology' . . . BL21 DE3 pET28b $p53_peptide 'chemical synthesis' . . . . . . 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 $MDM4_N-terminal_domain 0.1 mM '[U-100% 13C; U-100% 15N]' $p53_peptide 0.2 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' BisTris 50 mM 'natural abundance' TCEP 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' H20 99 % 'natural abundance' DMSO 1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 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 600 _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_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH TOCSY' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH 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 temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.2 . M 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(CO)CACB' '3D HNCA' '3D CC(CO)NH TOCSY' '3D H(CC)(CO)NH TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MDM4 _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 14 5 ASP H H 8.181 0.020 1 2 14 5 ASP C C 175.966 0.3 1 3 14 5 ASP CA C 53.884 0.3 1 4 14 5 ASP CB C 40.823 0.3 1 5 14 5 ASP N N 122.199 0.3 1 6 15 6 SER H H 8.102 0.020 1 7 15 6 SER CA C 58.419 0.3 1 8 15 6 SER CB C 62.947 0.3 1 9 15 6 SER N N 116.577 0.3 1 10 16 7 ALA H H 8.111 0.020 1 11 16 7 ALA C C 177.421 0.3 1 12 16 7 ALA CA C 52.378 0.3 1 13 16 7 ALA CB C 18.366 0.3 1 14 16 7 ALA N N 125.48 0.3 1 15 17 8 SER H H 7.902 0.020 1 16 17 8 SER C C 173.926 0.3 1 17 17 8 SER CA C 58.05 0.3 1 18 17 8 SER CB C 62.939 0.3 1 19 17 8 SER N N 114.315 0.3 1 20 18 9 ARG H H 7.933 0.020 1 21 18 9 ARG C C 175.397 0.3 1 22 18 9 ARG CA C 55.461 0.3 1 23 18 9 ARG CB C 30.261 0.3 1 24 18 9 ARG N N 122.535 0.3 1 25 19 10 ILE H H 7.862 0.020 1 26 19 10 ILE C C 175.288 0.3 1 27 19 10 ILE CA C 60.269 0.3 1 28 19 10 ILE CB C 37.821 0.3 1 29 19 10 ILE N N 121.449 0.3 1 30 20 11 SER H H 8.148 0.020 1 31 20 11 SER C C 172.031 0.3 1 32 20 11 SER CA C 55.517 0.3 1 33 20 11 SER CB C 62.824 0.3 1 34 20 11 SER N N 121.147 0.3 1 35 21 12 PRO C C 176.931 0.3 1 36 21 12 PRO CA C 63.288 0.3 1 37 21 12 PRO CB C 30.929 0.3 1 38 22 13 GLY H H 8.22 0.020 1 39 22 13 GLY C C 173.567 0.3 1 40 22 13 GLY CA C 44.599 0.3 1 41 22 13 GLY N N 108.674 0.3 1 42 23 14 GLN H H 7.911 0.020 1 43 23 14 GLN C C 175.433 0.3 1 44 23 14 GLN CA C 55.414 0.3 1 45 23 14 GLN CB C 29.039 0.3 1 46 23 14 GLN N N 119.875 0.3 1 47 24 15 ILE H H 7.963 0.020 1 48 24 15 ILE C C 175.128 0.3 1 49 24 15 ILE CA C 60.632 0.3 1 50 24 15 ILE CB C 38.233 0.3 1 51 24 15 ILE N N 120.774 0.3 1 52 25 16 ASN H H 8.252 0.020 1 53 25 16 ASN C C 174.23 0.3 1 54 25 16 ASN CA C 52.947 0.3 1 55 25 16 ASN CB C 38.488 0.3 1 56 25 16 ASN N N 122.003 0.3 1 57 26 17 GLN H H 8.144 0.020 1 58 26 17 GLN C C 174.636 0.3 1 59 26 17 GLN CA C 55.035 0.3 1 60 26 17 GLN CB C 31.151 0.3 1 61 26 17 GLN N N 119.595 0.3 1 62 27 18 VAL H H 9.288 0.020 1 63 27 18 VAL C C 173.327 0.3 1 64 27 18 VAL CA C 58.165 0.3 1 65 27 18 VAL CB C 35.264 0.3 1 66 27 18 VAL N N 114.104 0.3 1 67 28 19 ARG H H 8.812 0.020 1 68 28 19 ARG C C 174.565 0.3 1 69 28 19 ARG CA C 51.761 0.3 1 70 28 19 ARG CB C 32.819 0.3 1 71 28 19 ARG N N 122.12 0.3 1 72 29 20 PRO C C 175.822 0.3 1 73 29 20 PRO CA C 60.928 0.3 1 74 29 20 PRO CB C 31.191 0.3 1 75 30 21 LYS H H 8.429 0.020 1 76 30 21 LYS C C 177.025 0.3 1 77 30 21 LYS CA C 56.744 0.3 1 78 30 21 LYS CB C 33.073 0.3 1 79 30 21 LYS N N 122.265 0.3 1 80 31 22 LEU H H 8.509 0.020 1 81 31 22 LEU C C 173.598 0.3 1 82 31 22 LEU CA C 59.351 0.3 1 83 31 22 LEU CB C 39.044 0.3 1 84 31 22 LEU N N 122.3 0.3 1 85 32 23 PRO C C 177.681 0.3 1 86 32 23 PRO CA C 65.755 0.3 1 87 32 23 PRO CB C 31.04 0.3 1 88 33 24 LEU H H 6.501 0.020 1 89 33 24 LEU C C 177.077 0.3 1 90 33 24 LEU CA C 55.258 0.3 1 91 33 24 LEU CB C 41.157 0.3 1 92 33 24 LEU N N 114.07 0.3 1 93 34 25 LEU H H 8.321 0.020 1 94 34 25 LEU C C 176.936 0.3 1 95 34 25 LEU CA C 57.434 0.3 1 96 34 25 LEU CB C 40.823 0.3 1 97 34 25 LEU N N 122.544 0.3 1 98 35 26 LYS H H 7.863 0.020 1 99 35 26 LYS C C 179.552 0.3 1 100 35 26 LYS CA C 59.244 0.3 1 101 35 26 LYS CB C 31.707 0.3 1 102 35 26 LYS N N 115.659 0.3 1 103 36 27 ILE H H 6.613 0.020 1 104 36 27 ILE C C 175.733 0.3 1 105 36 27 ILE CA C 63.691 0.3 1 106 36 27 ILE CB C 36.821 0.3 1 107 36 27 ILE N N 120.636 0.3 1 108 37 28 LEU H H 7.542 0.020 1 109 37 28 LEU C C 179.702 0.3 1 110 37 28 LEU CA C 57.404 0.3 1 111 37 28 LEU CB C 38.044 0.3 1 112 37 28 LEU N N 117.352 0.3 1 113 38 29 HIS H H 8.855 0.020 1 114 38 29 HIS C C 179.171 0.3 1 115 38 29 HIS CA C 56.552 0.3 1 116 38 29 HIS CB C 29.483 0.3 1 117 38 29 HIS N N 118.181 0.3 1 118 39 30 ALA H H 7.855 0.020 1 119 39 30 ALA C C 178.113 0.3 1 120 39 30 ALA CA C 54.228 0.3 1 121 39 30 ALA CB C 16.92 0.3 1 122 39 30 ALA N N 124.537 0.3 1 123 40 31 ALA H H 7.495 0.020 1 124 40 31 ALA C C 175.655 0.3 1 125 40 31 ALA CA C 51.192 0.3 1 126 40 31 ALA CB C 20.256 0.3 1 127 40 31 ALA N N 118.775 0.3 1 128 41 32 GLY H H 7.57 0.020 1 129 41 32 GLY C C 173.759 0.3 1 130 41 32 GLY CA C 44.079 0.3 1 131 41 32 GLY N N 104.817 0.3 1 132 42 33 ALA H H 7.445 0.020 1 133 42 33 ALA C C 175.399 0.3 1 134 42 33 ALA CA C 51.856 0.3 1 135 42 33 ALA CB C 18.699 0.3 1 136 42 33 ALA N N 124.397 0.3 1 137 43 34 GLN H H 8.461 0.020 1 138 43 34 GLN C C 174.941 0.3 1 139 43 34 GLN CA C 53.754 0.3 1 140 43 34 GLN CB C 31.484 0.3 1 141 43 34 GLN N N 118.467 0.3 1 142 44 35 GLY H H 8.431 0.020 1 143 44 35 GLY C C 173.552 0.3 1 144 44 35 GLY CA C 43.77 0.3 1 145 44 35 GLY N N 108.72 0.3 1 146 45 36 GLU H H 8.204 0.020 1 147 45 36 GLU C C 173.473 0.3 1 148 45 36 GLU CA C 55.983 0.3 1 149 45 36 GLU CB C 32.263 0.3 1 150 45 36 GLU N N 115.326 0.3 1 151 46 37 MET H H 6.787 0.020 1 152 46 37 MET C C 173.953 0.3 1 153 46 37 MET CA C 53.422 0.3 1 154 46 37 MET CB C 34.82 0.3 1 155 46 37 MET N N 116.286 0.3 1 156 47 38 PHE H H 8.528 0.020 1 157 47 38 PHE C C 175.12 0.3 1 158 47 38 PHE CA C 56.6 0.3 1 159 47 38 PHE CB C 46.048 0.3 1 160 47 38 PHE N N 119.735 0.3 1 161 48 39 THR H H 9.034 0.020 1 162 48 39 THR C C 176.262 0.3 1 163 48 39 THR CA C 60.11 0.3 1 164 48 39 THR CB C 70.507 0.3 1 165 48 39 THR N N 111.207 0.3 1 166 49 40 VAL H H 8.999 0.020 1 167 49 40 VAL C C 177.094 0.3 1 168 49 40 VAL CA C 67.394 0.3 1 169 49 40 VAL CB C 30.321 0.3 1 170 49 40 VAL N N 122.411 0.3 1 171 50 41 LYS H H 8.021 0.020 1 172 50 41 LYS C C 179.67 0.3 1 173 50 41 LYS CA C 59.399 0.3 1 174 50 41 LYS CB C 31.744 0.3 1 175 50 41 LYS N N 119.381 0.3 1 176 51 42 GLU H H 7.837 0.020 1 177 51 42 GLU C C 178.001 0.3 1 178 51 42 GLU CA C 59.056 0.3 1 179 51 42 GLU CB C 30.595 0.3 1 180 51 42 GLU N N 120.817 0.3 1 181 52 43 VAL H H 8.174 0.020 1 182 52 43 VAL C C 177 0.3 1 183 52 43 VAL CA C 67.083 0.3 1 184 52 43 VAL CB C 30.373 0.3 1 185 52 43 VAL N N 119.943 0.3 1 186 53 44 MET H H 8.206 0.020 1 187 53 44 MET C C 179.669 0.3 1 188 53 44 MET CA C 56.538 0.3 1 189 53 44 MET CB C 29.087 0.3 1 190 53 44 MET N N 115.532 0.3 1 191 54 45 HIS H H 8.18 0.020 1 192 54 45 HIS C C 178.268 0.3 1 193 54 45 HIS CA C 59.676 0.3 1 194 54 45 HIS N N 121.963 0.3 1 195 55 46 TYR H H 8.55 0.020 1 196 55 46 TYR C C 177.045 0.3 1 197 55 46 TYR CA C 62.932 0.3 1 198 55 46 TYR CB C 38.155 0.3 1 199 55 46 TYR N N 118.008 0.3 1 200 56 47 LEU H H 8.572 0.020 1 201 56 47 LEU C C 177.404 0.3 1 202 56 47 LEU CA C 57.643 0.3 1 203 56 47 LEU CB C 42.157 0.3 1 204 56 47 LEU N N 121.715 0.3 1 205 57 48 GLY H H 7.743 0.020 1 206 57 48 GLY C C 175.137 0.3 1 207 57 48 GLY CA C 45.27 0.3 1 208 57 48 GLY N N 106.44 0.3 1 209 58 49 GLN H H 7.52 0.020 1 210 58 49 GLN C C 176.784 0.3 1 211 58 49 GLN CA C 57.738 0.3 1 212 58 49 GLN CB C 28.149 0.3 1 213 58 49 GLN N N 119.435 0.3 1 214 59 50 TYR H H 8.325 0.020 1 215 59 50 TYR C C 175.351 0.3 1 216 59 50 TYR CA C 61.698 0.3 1 217 59 50 TYR CB C 37.821 0.3 1 218 59 50 TYR N N 121.166 0.3 1 219 60 51 ILE H H 7.384 0.020 1 220 60 51 ILE C C 176.849 0.3 1 221 60 51 ILE CA C 65.138 0.3 1 222 60 51 ILE CB C 37.266 0.3 1 223 60 51 ILE N N 117.761 0.3 1 224 61 52 MET H H 7.635 0.020 1 225 61 52 MET C C 179.124 0.3 1 226 61 52 MET CA C 59.067 0.3 1 227 61 52 MET CB C 32.707 0.3 1 228 61 52 MET N N 116.946 0.3 1 229 62 53 VAL H H 8.977 0.020 1 230 62 53 VAL C C 178.184 0.3 1 231 62 53 VAL CA C 65.328 0.3 1 232 62 53 VAL CB C 30.929 0.3 1 233 62 53 VAL N N 121.594 0.3 1 234 63 54 LYS H H 7.537 0.020 1 235 63 54 LYS C C 173.965 0.3 1 236 63 54 LYS CA C 55.272 0.3 1 237 63 54 LYS N N 117.411 0.3 1 238 64 55 GLN H H 7.399 0.020 1 239 64 55 GLN C C 174.622 0.3 1 240 64 55 GLN CA C 55.699 0.3 1 241 64 55 GLN CB C 25.37 0.3 1 242 64 55 GLN N N 116.239 0.3 1 243 65 56 LEU H H 7.575 0.020 1 244 65 56 LEU C C 176.322 0.3 1 245 65 56 LEU CA C 54.465 0.3 1 246 65 56 LEU CB C 41.49 0.3 1 247 65 56 LEU N N 113.135 0.3 1 248 66 57 TYR H H 6.164 0.020 1 249 66 57 TYR C C 173.865 0.3 1 250 66 57 TYR CA C 53.469 0.3 1 251 66 57 TYR CB C 38.377 0.3 1 252 66 57 TYR N N 113.449 0.3 1 253 67 58 ASP H H 8.221 0.020 1 254 67 58 ASP C C 176.378 0.3 1 255 67 58 ASP CA C 53.327 0.3 1 256 67 58 ASP CB C 42.268 0.3 1 257 67 58 ASP N N 123.249 0.3 1 258 68 59 GLN H H 8.462 0.020 1 259 68 59 GLN C C 176.761 0.3 1 260 68 59 GLN CA C 58.356 0.3 1 261 68 59 GLN CB C 27.758 0.3 1 262 68 59 GLN N N 123.869 0.3 1 263 69 60 GLN H H 8.228 0.020 1 264 69 60 GLN C C 175.606 0.3 1 265 69 60 GLN CA C 56.247 0.3 1 266 69 60 GLN CB C 29.087 0.3 1 267 69 60 GLN N N 115.778 0.3 1 268 70 61 GLU H H 8.146 0.020 1 269 70 61 GLU C C 175.2 0.3 1 270 70 61 GLU CA C 54.159 0.3 1 271 70 61 GLU CB C 28.483 0.3 1 272 70 61 GLU N N 123.66 0.3 1 273 71 62 GLN H H 8.054 0.020 1 274 71 62 GLN C C 172.927 0.3 1 275 71 62 GLN CA C 59.25 0.3 1 276 71 62 GLN CB C 26.148 0.3 1 277 71 62 GLN N N 119.273 0.3 1 278 72 63 HIS H H 7.117 0.020 1 279 72 63 HIS C C 173.895 0.3 1 280 72 63 HIS CA C 54.855 0.3 1 281 72 63 HIS CB C 30.817 0.3 1 282 72 63 HIS N N 107.988 0.3 1 283 73 64 MET H H 7.794 0.020 1 284 73 64 MET C C 173.593 0.3 1 285 73 64 MET CA C 52.067 0.3 1 286 73 64 MET CB C 30.15 0.3 1 287 73 64 MET N N 120.82 0.3 1 288 74 65 VAL H H 8.317 0.020 1 289 74 65 VAL C C 173.865 0.3 1 290 74 65 VAL CA C 60.679 0.3 1 291 74 65 VAL CB C 31.484 0.3 1 292 74 65 VAL N N 122.858 0.3 1 293 75 66 TYR H H 8.158 0.020 1 294 75 66 TYR C C 174.4 0.3 1 295 75 66 TYR CA C 57.314 0.3 1 296 75 66 TYR CB C 37.503 0.3 1 297 75 66 TYR N N 126.405 0.3 1 298 76 67 CYS H H 8.171 0.020 1 299 76 67 CYS C C 173.531 0.3 1 300 76 67 CYS CA C 55.224 0.3 1 301 76 67 CYS CB C 28.594 0.3 1 302 76 67 CYS N N 117.273 0.3 1 303 77 68 GLY H H 8.455 0.020 1 304 77 68 GLY C C 174.107 0.3 1 305 77 68 GLY CA C 46.354 0.3 1 306 77 68 GLY N N 112.485 0.3 1 307 78 69 GLY H H 8.758 0.020 1 308 78 69 GLY C C 172.107 0.3 1 309 78 69 GLY CA C 44.883 0.3 1 310 78 69 GLY N N 113.684 0.3 1 311 79 70 ASP H H 7.665 0.020 1 312 79 70 ASP C C 175.566 0.3 1 313 79 70 ASP CA C 52.094 0.3 1 314 79 70 ASP CB C 46.16 0.3 1 315 79 70 ASP N N 120.22 0.3 1 316 80 71 LEU H H 8.424 0.020 1 317 80 71 LEU C C 178.575 0.3 1 318 80 71 LEU CA C 57.691 0.3 1 319 80 71 LEU CB C 41.824 0.3 1 320 80 71 LEU N N 129.4 0.3 1 321 81 72 LEU H H 9.899 0.020 1 322 81 72 LEU C C 177.89 0.3 1 323 81 72 LEU CA C 57.691 0.3 1 324 81 72 LEU CB C 41.713 0.3 1 325 81 72 LEU N N 119.255 0.3 1 326 82 73 GLY H H 7.467 0.020 1 327 82 73 GLY C C 176.288 0.3 1 328 82 73 GLY CA C 47.303 0.3 1 329 82 73 GLY N N 106.688 0.3 1 330 83 74 GLU H H 7.405 0.020 1 331 83 74 GLU C C 178.602 0.3 1 332 83 74 GLU CA C 58.26 0.3 1 333 83 74 GLU CB C 28.816 0.3 1 334 83 74 GLU N N 122.621 0.3 1 335 84 75 LEU H H 7.585 0.020 1 336 84 75 LEU C C 178.203 0.3 1 337 84 75 LEU CA C 56.505 0.3 1 338 84 75 LEU CB C 41.601 0.3 1 339 84 75 LEU N N 119.354 0.3 1 340 85 76 LEU H H 8.016 0.020 1 341 85 76 LEU C C 177.1 0.3 1 342 85 76 LEU CA C 55.556 0.3 1 343 85 76 LEU CB C 43.158 0.3 1 344 85 76 LEU N N 116.05 0.3 1 345 86 77 GLY H H 7.898 0.020 1 346 86 77 GLY C C 173.539 0.3 1 347 86 77 GLY CA C 45.547 0.3 1 348 86 77 GLY N N 108.232 0.3 1 349 87 78 ARG H H 7.312 0.020 1 350 87 78 ARG C C 174.227 0.3 1 351 87 78 ARG CA C 53.351 0.3 1 352 87 78 ARG CB C 33.708 0.3 1 353 87 78 ARG N N 113.833 0.3 1 354 88 79 GLN H H 8.579 0.020 1 355 88 79 GLN C C 175.273 0.3 1 356 88 79 GLN CA C 56.315 0.3 1 357 88 79 GLN CB C 28.927 0.3 1 358 88 79 GLN N N 116.705 0.3 1 359 89 80 SER H H 7.534 0.020 1 360 89 80 SER C C 172.351 0.3 1 361 89 80 SER CA C 56.165 0.3 1 362 89 80 SER CB C 65.615 0.3 1 363 89 80 SER N N 111.208 0.3 1 364 90 81 PHE H H 8.548 0.020 1 365 90 81 PHE C C 169.52 0.3 1 366 90 81 PHE CA C 56.219 0.3 1 367 90 81 PHE CB C 39.567 0.3 1 368 90 81 PHE N N 115.66 0.3 1 369 91 82 SER H H 9.201 0.020 1 370 91 82 SER C C 177.55 0.3 1 371 91 82 SER CA C 53.509 0.3 1 372 91 82 SER CB C 64.504 0.3 1 373 91 82 SER N N 114.219 0.3 1 374 92 83 VAL H H 9.832 0.020 1 375 92 83 VAL C C 175.174 0.3 1 376 92 83 VAL CA C 64.237 0.3 1 377 92 83 VAL CB C 31.707 0.3 1 378 92 83 VAL N N 126.35 0.3 1 379 93 84 LYS H H 7.995 0.020 1 380 93 84 LYS C C 176.062 0.3 1 381 93 84 LYS CA C 56.695 0.3 1 382 93 84 LYS CB C 31.707 0.3 1 383 93 84 LYS N N 115.271 0.3 1 384 94 85 ASP H H 7.343 0.020 1 385 94 85 ASP C C 172.631 0.3 1 386 94 85 ASP CA C 51.145 0.3 1 387 94 85 ASP CB C 40.378 0.3 1 388 94 85 ASP N N 116.657 0.3 1 389 95 86 PRO C C 176.18 0.3 1 390 95 86 PRO CA C 63.305 0.3 1 391 95 86 PRO CB C 31.151 0.3 1 392 96 87 SER H H 8.051 0.020 1 393 96 87 SER CA C 63.81 0.3 1 394 96 87 SER CB C 60.946 0.3 1 395 96 87 SER N N 121.095 0.3 1 396 97 88 PRO C C 179.249 0.3 1 397 97 88 PRO CA C 65.186 0.3 1 398 97 88 PRO CB C 30.706 0.3 1 399 98 89 LEU H H 7.056 0.020 1 400 98 89 LEU C C 177.267 0.3 1 401 98 89 LEU CA C 56.695 0.3 1 402 98 89 LEU CB C 40.823 0.3 1 403 98 89 LEU N N 118.088 0.3 1 404 99 90 TYR H H 7.34 0.020 1 405 99 90 TYR C C 178.143 0.3 1 406 99 90 TYR CA C 60.158 0.3 1 407 99 90 TYR CB C 36.154 0.3 1 408 99 90 TYR N N 118.936 0.3 1 409 100 91 ASP H H 8.147 0.020 1 410 100 91 ASP C C 177.069 0.3 1 411 100 91 ASP CA C 57.027 0.3 1 412 100 91 ASP CB C 40.267 0.3 1 413 100 91 ASP N N 120.829 0.3 1 414 101 92 MET H H 7.111 0.020 1 415 101 92 MET C C 179.402 0.3 1 416 101 92 MET CA C 58.735 0.3 1 417 101 92 MET CB C 30.484 0.3 1 418 101 92 MET N N 119.322 0.3 1 419 102 93 LEU H H 8.347 0.020 1 420 102 93 LEU C C 177.894 0.3 1 421 102 93 LEU CA C 58.023 0.3 1 422 102 93 LEU CB C 40.712 0.3 1 423 102 93 LEU N N 122.517 0.3 1 424 103 94 ARG H H 7.892 0.020 1 425 103 94 ARG C C 178.268 0.3 1 426 103 94 ARG CA C 58.924 0.3 1 427 103 94 ARG CB C 29.372 0.3 1 428 103 94 ARG N N 118.032 0.3 1 429 104 95 LYS H H 7.084 0.020 1 430 104 95 LYS C C 176.996 0.3 1 431 104 95 LYS CA C 57.169 0.3 1 432 104 95 LYS N N 114.883 0.3 1 433 105 96 ASN H H 7.537 0.020 1 434 105 96 ASN C C 172.267 0.3 1 435 105 96 ASN CA C 53.942 0.3 1 436 105 96 ASN CB C 42.046 0.3 1 437 105 96 ASN N N 114.393 0.3 1 438 106 97 LEU H H 7.318 0.020 1 439 106 97 LEU C C 174.804 0.3 1 440 106 97 LEU CA C 53.754 0.3 1 441 106 97 LEU CB C 42.491 0.3 1 442 106 97 LEU N N 119.668 0.3 1 443 107 98 VAL H H 7.889 0.020 1 444 107 98 VAL C C 175.429 0.3 1 445 107 98 VAL CA C 61.249 0.3 1 446 107 98 VAL CB C 32.707 0.3 1 447 107 98 VAL N N 123.634 0.3 1 448 108 99 THR H H 8.443 0.020 1 449 108 99 THR C C 173.632 0.3 1 450 108 99 THR CA C 61.886 0.3 1 451 108 99 THR CB C 69.174 0.3 1 452 108 99 THR N N 121.701 0.3 1 453 109 100 LEU H H 8.19 0.020 1 454 109 100 LEU C C 175.9 0.3 1 455 109 100 LEU CA C 54.276 0.3 1 456 109 100 LEU CB C 41.601 0.3 1 457 109 100 LEU N N 126.14 0.3 1 458 110 101 ALA H H 8.127 0.020 1 459 110 101 ALA C C 176.246 0.3 1 460 110 101 ALA CA C 51.78 0.3 1 461 110 101 ALA CB C 18.922 0.3 1 462 110 101 ALA N N 125.746 0.3 1 463 111 102 THR H H 7.555 0.020 1 464 111 102 THR C C 178.536 0.3 1 465 111 102 THR CA C 62.462 0.3 1 466 111 102 THR CB C 70.285 0.3 1 467 111 102 THR N N 118.986 0.3 1 stop_ save_