data_19269 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C chemical shift assignment of the N-terminal intrinsically disordered domain of the oncoportein E7 from the Human Papilloma Virus ; _BMRB_accession_number 19269 _BMRB_flat_file_name bmr19269.str _Entry_type original _Submission_date 2013-05-27 _Accession_date 2013-05-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Proton and carbon assignments of residues 1-40 of the E7 oncoprotein from HPV-16 at natural abundance' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallo Mariana . . 2 Noval Maria G. . 3 Chemes Lucia B. . 4 'de Prat Gay' Gonzalo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 227 "13C chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational dissection of a viral intrinsically disordered domain involved in cellular transformation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24086265 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Noval Maria G. . 2 Gallo Mariana . . 3 Perrone Sebastian . . 4 Salvay Andres G. . 5 Chemes Lucia B. . 6 'de Prat-Gay' Gonzalo . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e72760 _Page_last e72760 _Year 2013 _Details . loop_ _Keyword 'DNA tumor virus' IDP 'linear motifs' 'papillomavirus E7 oncoprotein' 'transient secondary structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name E7N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label E7N $E7N stop_ _System_molecular_weight 4678 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'N-terminal domain of E7 oncoprotein from HPV-16' stop_ _Database_query_date . _Details 'A peptide corresponding to the N-terminal domain of the oncoprotein E7 from HPV-16, residues 1-40' save_ ######################## # Monomeric polymers # ######################## save_E7N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E7N _Molecular_mass 4678 _Mol_thiol_state 'all free' loop_ _Biological_function 'Viral oncoprotein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; MHGDTPTLHEYMLDLQPETT DLYCYEQLNDSSEEEDEIDG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 HIS 3 3 GLY 4 4 ASP 5 5 THR 6 6 PRO 7 7 THR 8 8 LEU 9 9 HIS 10 10 GLU 11 11 TYR 12 12 MET 13 13 LEU 14 14 ASP 15 15 LEU 16 16 GLN 17 17 PRO 18 18 GLU 19 19 THR 20 20 THR 21 21 ASP 22 22 LEU 23 23 TYR 24 24 CYS 25 25 TYR 26 26 GLU 27 27 GLN 28 28 LEU 29 29 ASN 30 30 ASP 31 31 SER 32 32 SER 33 33 GLU 34 34 GLU 35 35 GLU 36 36 ASP 37 37 GLU 38 38 ILE 39 39 ASP 40 40 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 19442 HPV16_E7 100.00 106 100.00 100.00 2.28e-18 DBJ BAA00633 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 DBJ BAN15982 "early protein E7 [Human papillomavirus type 16]" 100.00 98 97.50 100.00 6.70e-18 DBJ BAN15983 "early protein E7 [Human papillomavirus type 16]" 100.00 98 97.50 100.00 6.70e-18 DBJ BAN15984 "early protein E7 [Human papillomavirus type 16]" 100.00 98 97.50 100.00 6.70e-18 DBJ BAN15985 "early protein E7 [Human papillomavirus type 16]" 100.00 98 97.50 100.00 6.70e-18 EMBL CAB45105 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 EMBL CAB45107 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 EMBL CAB45109 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 EMBL CAB45111 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 EMBL CAB45113 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 GB AAA46940 "transforming protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 GB AAB18962 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 GB AAB18963 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 GB AAB18964 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 GB AAB70737 "E7 protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 PRF 2002324A "HPV16 E7 protein" 100.00 98 100.00 100.00 1.19e-18 REF NP_041326 "transforming protein [Human papillomavirus type 16]" 100.00 98 100.00 100.00 1.19e-18 REF WP_053289714 "hypothetical protein [Clostridium botulinum]" 82.50 91 96.97 100.00 1.48e-12 SP P03129 "RecName: Full=Protein E7" 100.00 98 100.00 100.00 1.19e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $E7N 'Human papillomavirus' 10566 Viruses . Papillomavirus 'Human Papillomavirus' 16 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 _Details $E7N 'chemical synthesis' . . . . . ; The E7N peptide, E7(1-40) were synthesized by F-moc chemistry and purified by reverse phase HPLC. The purity of all preparations was judged by MALDI-TOF MS. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM TCEP was used for avoiding oxidation in the course of the spectra acquisition' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E7N 3 mM 'natural abundance' TCEP 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10 mM TCEP was used for avoiding oxidation in the course of the spectra acquisition' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E7N 3 mM 'natural abundance' TCEP 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC TOCSY' _Sample_label $sample_2 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' 0.21 . M pH 5.00 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 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_ _Experiment_label '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name E7N _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 MET HA H 3.7000 0.01 1 2 1 1 MET HB2 H 2.0900 0.01 2 3 1 1 MET HB3 H 2.0900 0.01 2 4 1 1 MET HG2 H 2.5200 0.01 2 5 1 1 MET HG3 H 2.5200 0.01 2 6 1 1 MET HE H 2.0300 0.01 1 7 1 1 MET CA C 55.5000 0.10 1 8 1 1 MET CB C 32.3000 0.10 1 9 1 1 MET CG C 30.3000 0.10 1 10 1 1 MET CE C 16.2000 0.10 1 11 2 2 HIS H H 8.2800 0.01 1 12 2 2 HIS HA H 4.6500 0.01 1 13 2 2 HIS HB2 H 3.2200 0.01 2 14 2 2 HIS HB3 H 3.2200 0.01 2 15 2 2 HIS HD2 H 7.2900 0.01 1 16 2 2 HIS HE1 H 8.5500 0.01 1 17 2 2 HIS CA C 55.5000 0.10 1 18 2 2 HIS CB C 28.2000 0.10 1 19 2 2 HIS CD2 C 120.1000 0.10 1 20 2 2 HIS CE1 C 136.5000 0.10 1 21 3 3 GLY H H 8.5900 0.01 1 22 3 3 GLY HA2 H 3.9400 0.01 2 23 3 3 GLY HA3 H 3.8900 0.01 2 24 3 3 GLY CA C 44.6000 0.10 1 25 4 4 ASP H H 8.2500 0.01 1 26 4 4 ASP HA H 4.6400 0.01 1 27 4 4 ASP HB2 H 2.6400 0.01 2 28 4 4 ASP HB3 H 2.6400 0.01 2 29 4 4 ASP CA C 53.7000 0.10 1 30 4 4 ASP CB C 40.6000 0.10 1 31 5 5 THR H H 8.1700 0.01 1 32 5 5 THR HA H 4.5800 0.01 1 33 5 5 THR HB H 4.1100 0.01 1 34 5 5 THR HG2 H 1.1800 0.01 1 35 5 5 THR CA C 61.5000 0.10 1 36 5 5 THR CB C 69.2000 0.10 1 37 5 5 THR CG2 C 20.8000 0.10 1 38 6 6 PRO HA H 4.4400 0.01 1 39 6 6 PRO HB2 H 2.2400 0.01 2 40 6 6 PRO HB3 H 1.8500 0.01 2 41 6 6 PRO HG2 H 1.9500 0.01 2 42 6 6 PRO HG3 H 1.9500 0.01 2 43 6 6 PRO HD2 H 3.7900 0.01 2 44 6 6 PRO HD3 H 3.6700 0.01 2 45 6 6 PRO CA C 62.9000 0.10 1 46 6 6 PRO CB C 31.6000 0.10 1 47 6 6 PRO CG C 26.8000 0.10 1 48 6 6 PRO CD C 50.5000 0.10 1 49 7 7 THR H H 8.1900 0.01 1 50 7 7 THR HA H 4.2400 0.01 1 51 7 7 THR HB H 4.1200 0.01 1 52 7 7 THR HG2 H 1.1300 0.01 1 53 7 7 THR CA C 61.5000 0.10 1 54 7 7 THR CB C 69.3000 0.10 1 55 7 7 THR CG2 C 21.1000 0.10 1 56 8 8 LEU H H 8.1700 0.01 1 57 8 8 LEU HA H 4.2800 0.01 1 58 8 8 LEU HB2 H 1.5800 0.01 2 59 8 8 LEU HB3 H 1.5200 0.01 2 60 8 8 LEU HG H 1.4700 0.01 1 61 8 8 LEU HD1 H 0.7900 0.01 2 62 8 8 LEU HD2 H 0.8600 0.01 2 63 8 8 LEU CA C 54.9000 0.10 1 64 8 8 LEU CB C 41.8000 0.10 1 65 8 8 LEU CG C 26.4000 0.10 1 66 8 8 LEU CD1 C 23.1000 0.10 1 67 8 8 LEU CD2 C 24.1000 0.10 1 68 9 9 HIS H H 8.4400 0.01 1 69 9 9 HIS HA H 4.5900 0.01 1 70 9 9 HIS HB2 H 3.0800 0.01 2 71 9 9 HIS HB3 H 3.0600 0.01 2 72 9 9 HIS HD2 H 7.1300 0.01 1 73 9 9 HIS HE1 H 8.5600 0.01 1 74 9 9 HIS CA C 54.9000 0.10 1 75 9 9 HIS CB C 28.4000 0.10 1 76 9 9 HIS CD2 C 119.4000 0.10 1 77 9 9 HIS CE1 C 135.7000 0.10 1 78 10 10 GLU H H 8.3800 0.01 1 79 10 10 GLU HA H 4.1700 0.01 1 80 10 10 GLU HB2 H 1.9000 0.01 2 81 10 10 GLU HB3 H 1.8600 0.01 2 82 10 10 GLU HG2 H 2.1400 0.01 2 83 10 10 GLU HG3 H 2.1400 0.01 2 84 10 10 GLU CA C 56.3000 0.10 1 85 10 10 GLU CB C 29.2000 0.10 1 86 10 10 GLU CG C 34.9000 0.10 1 87 11 11 TYR H H 8.1800 0.01 1 88 11 11 TYR HA H 4.5200 0.01 1 89 11 11 TYR HB2 H 3.0100 0.01 2 90 11 11 TYR HB3 H 2.9200 0.01 2 91 11 11 TYR HD1 H 7.0600 0.01 3 92 11 11 TYR HD2 H 7.0600 0.01 3 93 11 11 TYR HE1 H 6.7500 0.01 3 94 11 11 TYR HE2 H 6.7500 0.01 3 95 11 11 TYR CA C 57.6000 0.10 1 96 11 11 TYR CB C 38.0000 0.10 1 97 11 11 TYR CD1 C 132.5000 0.10 3 98 11 11 TYR CD2 C 132.5000 0.10 3 99 11 11 TYR CE1 C 118.1000 0.10 3 100 11 11 TYR CE2 C 118.1000 0.10 3 101 12 12 MET H H 8.1600 0.01 1 102 12 12 MET HA H 4.3600 0.01 1 103 12 12 MET HB2 H 2.0000 0.01 2 104 12 12 MET HB3 H 1.9100 0.01 2 105 12 12 MET HG2 H 2.4600 0.01 2 106 12 12 MET HG3 H 2.4000 0.01 2 107 12 12 MET HE H 2.0100 0.01 1 108 12 12 MET CA C 55.0000 0.10 1 109 12 12 MET CB C 32.1000 0.10 1 110 12 12 MET CG C 31.5000 0.10 1 111 12 12 MET CE C 16.4000 0.10 1 112 13 13 LEU H H 7.9900 0.01 1 113 13 13 LEU HA H 4.2400 0.01 1 114 13 13 LEU HB2 H 1.5800 0.01 2 115 13 13 LEU HB3 H 1.5200 0.01 2 116 13 13 LEU HG H 1.5300 0.01 1 117 13 13 LEU HD1 H 0.8100 0.01 2 118 13 13 LEU HD2 H 0.8600 0.01 2 119 13 13 LEU CA C 54.9000 0.10 1 120 13 13 LEU CB C 41.8000 0.10 1 121 13 13 LEU CG C 26.5000 0.10 1 122 13 13 LEU CD1 C 23.0000 0.10 1 123 13 13 LEU CD2 C 24.3000 0.10 1 124 14 14 ASP H H 8.2200 0.01 1 125 14 14 ASP HA H 4.5700 0.01 1 126 14 14 ASP HB2 H 2.7100 0.01 2 127 14 14 ASP HB3 H 2.5800 0.01 2 128 14 14 ASP CA C 53.5000 0.10 1 129 14 14 ASP CB C 40.4000 0.10 1 130 15 15 LEU H H 7.9900 0.01 1 131 15 15 LEU HA H 4.2900 0.01 1 132 15 15 LEU HB2 H 1.5700 0.01 2 133 15 15 LEU HB3 H 1.5300 0.01 2 134 15 15 LEU HG H 1.5700 0.01 1 135 15 15 LEU HD1 H 0.7900 0.01 2 136 15 15 LEU HD2 H 0.8600 0.01 2 137 15 15 LEU CA C 54.9000 0.10 1 138 15 15 LEU CB C 41.8000 0.10 1 139 15 15 LEU CG C 26.4000 0.10 1 140 15 15 LEU CD1 C 22.8000 0.10 1 141 15 15 LEU CD2 C 24.4000 0.10 1 142 16 16 GLN H H 8.2800 0.01 1 143 16 16 GLN HA H 4.5700 0.01 1 144 16 16 GLN HB2 H 2.0600 0.01 2 145 16 16 GLN HB3 H 1.9000 0.01 2 146 16 16 GLN HG2 H 2.3200 0.01 2 147 16 16 GLN HG3 H 2.3200 0.01 2 148 16 16 GLN HE21 H 6.8100 0.01 2 149 16 16 GLN HE22 H 7.5300 0.01 2 150 16 16 GLN CA C 53.1000 0.10 1 151 16 16 GLN CB C 28.3000 0.10 1 152 16 16 GLN CG C 33.0000 0.10 1 153 17 17 PRO HA H 4.3900 0.01 1 154 17 17 PRO HB2 H 2.2300 0.01 2 155 17 17 PRO HB3 H 1.8700 0.01 2 156 17 17 PRO HG2 H 1.9500 0.01 2 157 17 17 PRO HG3 H 1.9500 0.01 2 158 17 17 PRO HD2 H 3.6800 0.01 2 159 17 17 PRO HD3 H 3.6000 0.01 2 160 17 17 PRO CA C 62.8000 0.10 1 161 17 17 PRO CB C 31.6000 0.10 1 162 17 17 PRO CG C 26.9000 0.10 1 163 17 17 PRO CD C 50.0000 0.10 1 164 18 18 GLU H H 8.5700 0.01 1 165 18 18 GLU HA H 4.3100 0.01 1 166 18 18 GLU HB2 H 2.0500 0.01 2 167 18 18 GLU HB3 H 1.9400 0.01 2 168 18 18 GLU HG2 H 2.3200 0.01 2 169 18 18 GLU HG3 H 2.3200 0.01 2 170 18 18 GLU CA C 56.0000 0.10 1 171 18 18 GLU CB C 29.1000 0.10 1 172 18 18 GLU CG C 34.6000 0.10 1 173 19 19 THR H H 8.1600 0.01 1 174 19 19 THR HA H 4.3900 0.01 1 175 19 19 THR HB H 4.2000 0.01 1 176 19 19 THR HG2 H 1.1500 0.01 1 177 19 19 THR CA C 61.5000 0.10 1 178 19 19 THR CB C 69.2000 0.10 1 179 19 19 THR CG2 C 21.0000 0.10 1 180 20 20 THR H H 8.1100 0.01 1 181 20 20 THR HA H 4.3000 0.01 1 182 20 20 THR HB H 4.2200 0.01 1 183 20 20 THR HG2 H 1.1400 0.01 1 184 20 20 THR CA C 61.5000 0.10 1 185 20 20 THR CB C 69.2000 0.10 1 186 20 20 THR CG2 C 20.9000 0.10 1 187 21 21 ASP H H 8.1100 0.01 1 188 21 21 ASP HA H 4.5700 0.01 1 189 21 21 ASP HB2 H 2.6900 0.01 2 190 21 21 ASP HB3 H 2.6000 0.01 2 191 21 21 ASP CA C 53.8000 0.10 1 192 21 21 ASP CB C 40.0000 0.10 1 193 22 22 LEU H H 8.0400 0.01 1 194 22 22 LEU HA H 4.1900 0.01 1 195 22 22 LEU HB2 H 1.4400 0.01 2 196 22 22 LEU HB3 H 1.3600 0.01 2 197 22 22 LEU HG H 1.4400 0.01 1 198 22 22 LEU HD1 H 0.7500 0.01 2 199 22 22 LEU HD2 H 0.8200 0.01 2 200 22 22 LEU CA C 55.0000 0.10 1 201 22 22 LEU CB C 41.7000 0.10 1 202 22 22 LEU CG C 26.3000 0.10 1 203 22 22 LEU CD1 C 22.9000 0.10 1 204 22 22 LEU CD2 C 24.3000 0.10 1 205 23 23 TYR H H 8.0800 0.01 1 206 23 23 TYR HA H 4.4600 0.01 1 207 23 23 TYR HB2 H 2.9200 0.01 2 208 23 23 TYR HB3 H 2.8600 0.01 2 209 23 23 TYR HD1 H 7.0000 0.01 3 210 23 23 TYR HD2 H 7.0000 0.01 3 211 23 23 TYR HE1 H 6.7400 0.01 3 212 23 23 TYR HE2 H 6.7400 0.01 3 213 23 23 TYR CA C 57.6000 0.10 1 214 23 23 TYR CB C 37.9000 0.10 1 215 23 23 TYR CD1 C 133.0000 0.10 3 216 23 23 TYR CD2 C 133.0000 0.10 3 217 23 23 TYR CE1 C 117.5000 0.10 3 218 23 23 TYR CE2 C 117.5000 0.10 3 219 24 24 CYS H H 7.9800 0.01 1 220 24 24 CYS HA H 4.3600 0.01 1 221 24 24 CYS HB2 H 2.7500 0.01 2 222 24 24 CYS HB3 H 2.7500 0.01 2 223 24 24 CYS CA C 58.0000 0.10 1 224 24 24 CYS CB C 27.2000 0.10 1 225 25 25 TYR H H 8.1000 0.01 1 226 25 25 TYR HA H 4.4600 0.01 1 227 25 25 TYR HB2 H 3.0200 0.01 2 228 25 25 TYR HB3 H 2.9100 0.01 2 229 25 25 TYR HD1 H 7.0600 0.01 3 230 25 25 TYR HD2 H 6.6700 0.01 3 231 25 25 TYR HE1 H 6.7600 0.01 3 232 25 25 TYR HE2 H 7.0600 0.01 3 233 25 25 TYR CA C 57.9000 0.10 1 234 25 25 TYR CB C 38.0000 0.10 1 235 25 25 TYR CD1 C 132.5000 0.10 3 236 25 25 TYR CE2 C 117.6000 0.10 3 237 25 25 TYR CE1 C 117.6000 0.10 3 238 25 25 TYR CD2 C 132.5000 0.10 3 239 26 26 GLU H H 8.1800 0.01 1 240 26 26 GLU HA H 4.2000 0.01 1 241 26 26 GLU HB2 H 1.9600 0.01 2 242 26 26 GLU HB3 H 1.8700 0.01 2 243 26 26 GLU HG2 H 2.2300 0.01 2 244 26 26 GLU HG3 H 2.2300 0.01 2 245 26 26 GLU CA C 55.9000 0.10 1 246 26 26 GLU CB C 29.2000 0.10 1 247 26 26 GLU CG C 34.4000 0.10 1 248 27 27 GLN H H 8.1900 0.01 1 249 27 27 GLN HA H 4.2400 0.01 1 250 27 27 GLN HB2 H 2.0400 0.01 2 251 27 27 GLN HB3 H 1.9200 0.01 2 252 27 27 GLN HG2 H 2.2800 0.01 2 253 27 27 GLN HG3 H 2.2800 0.01 2 254 27 27 GLN HE21 H 6.8100 0.01 2 255 27 27 GLN HE22 H 7.4800 0.01 2 256 27 27 GLN CA C 55.3000 0.10 1 257 27 27 GLN CB C 28.7000 0.10 1 258 27 27 GLN CG C 33.3000 0.10 1 259 28 28 LEU H H 8.1900 0.01 1 260 28 28 LEU HA H 4.2900 0.01 1 261 28 28 LEU HB2 H 1.5700 0.01 2 262 28 28 LEU HB3 H 1.5200 0.01 2 263 28 28 LEU HG H 1.5300 0.01 1 264 28 28 LEU HD1 H 0.7900 0.01 2 265 28 28 LEU HD2 H 0.8500 0.01 2 266 28 28 LEU CA C 54.7000 0.10 1 267 28 28 LEU CB C 41.8000 0.10 1 268 28 28 LEU CG C 26.4000 0.10 1 269 28 28 LEU CD1 C 22.8000 0.10 1 270 28 28 LEU CD2 C 24.4000 0.10 1 271 29 29 ASN H H 8.3600 0.01 1 272 29 29 ASN HA H 4.6800 0.01 1 273 29 29 ASN HB2 H 2.7700 0.01 2 274 29 29 ASN HB3 H 2.6700 0.01 2 275 29 29 ASN HD21 H 7.5300 0.01 2 276 29 29 ASN HD22 H 6.8600 0.01 2 277 29 29 ASN CA C 52.7000 0.10 1 278 29 29 ASN CB C 38.6000 0.10 1 279 30 30 ASP H H 8.3000 0.01 1 280 30 30 ASP HA H 4.6400 0.01 1 281 30 30 ASP HB2 H 2.6900 0.01 2 282 30 30 ASP HB3 H 2.6900 0.01 2 283 30 30 ASP CA C 53.5000 0.10 1 284 30 30 ASP CB C 40.0000 0.10 1 285 31 31 SER H H 8.3100 0.01 1 286 31 31 SER HA H 4.4600 0.01 1 287 31 31 SER HB2 H 3.9000 0.01 2 288 31 31 SER HB3 H 3.8400 0.01 2 289 31 31 SER CA C 58.1000 0.10 1 290 31 31 SER CB C 63.2000 0.10 1 291 32 32 SER H H 8.3700 0.01 1 292 32 32 SER HA H 4.4100 0.01 1 293 32 32 SER HB2 H 3.8800 0.01 2 294 32 32 SER HB3 H 3.8800 0.01 2 295 32 32 SER CA C 58.4000 0.10 1 296 32 32 SER CB C 63.2000 0.10 1 297 33 33 GLU H H 8.3100 0.01 1 298 33 33 GLU HA H 4.3100 0.01 1 299 33 33 GLU HB2 H 2.0500 0.01 2 300 33 33 GLU HB3 H 1.9100 0.01 2 301 33 33 GLU HG2 H 2.3100 0.01 2 302 33 33 GLU HG3 H 2.3200 0.01 2 303 33 33 GLU CA C 55.9000 0.10 1 304 33 33 GLU CB C 28.9000 0.10 1 305 33 33 GLU CG C 34.2000 0.10 1 306 34 34 GLU H H 8.2800 0.01 1 307 34 34 GLU HA H 4.2800 0.01 1 308 34 34 GLU HB2 H 2.0300 0.01 2 309 34 34 GLU HB3 H 1.9100 0.01 2 310 34 34 GLU HG2 H 2.3200 0.01 2 311 34 34 GLU HG3 H 2.3200 0.01 2 312 34 34 GLU CA C 55.9000 0.10 1 313 34 34 GLU CB C 29.0000 0.10 1 314 34 34 GLU CG C 34.0000 0.10 1 315 35 35 GLU H H 8.3500 0.01 1 316 35 35 GLU HA H 4.2800 0.01 1 317 35 35 GLU HB2 H 2.0400 0.01 2 318 35 35 GLU HB3 H 1.9200 0.01 2 319 35 35 GLU HG2 H 2.3300 0.01 2 320 35 35 GLU HG3 H 2.3300 0.01 2 321 35 35 GLU CA C 55.9000 0.10 1 322 35 35 GLU CB C 29.0000 0.10 1 323 35 35 GLU CG C 34.0000 0.10 1 324 36 36 ASP H H 8.3500 0.01 1 325 36 36 ASP HA H 4.5800 0.01 1 326 36 36 ASP HB2 H 2.7100 0.01 2 327 36 36 ASP HB3 H 2.6400 0.01 2 328 36 36 ASP CA C 53.7000 0.10 1 329 36 36 ASP CB C 39.8000 0.10 1 330 37 37 GLU H H 8.2400 0.01 1 331 37 37 GLU HA H 4.3000 0.01 1 332 37 37 GLU HB2 H 2.0500 0.01 2 333 37 37 GLU HB3 H 1.9000 0.01 2 334 37 37 GLU HG2 H 2.3200 0.01 2 335 37 37 GLU HG3 H 2.3200 0.01 2 336 37 37 GLU CA C 55.7000 0.10 1 337 37 37 GLU CB C 28.9000 0.10 1 338 37 37 GLU CG C 34.0000 0.10 1 339 38 38 ILE H H 8.1400 0.01 1 340 38 38 ILE HA H 4.1000 0.01 1 341 38 38 ILE HB H 1.8200 0.01 1 342 38 38 ILE HG12 H 1.4100 0.01 1 343 38 38 ILE HG13 H 1.1300 0.01 2 344 38 38 ILE HG2 H 0.8400 0.01 1 345 38 38 ILE HD1 H 0.8000 0.01 1 346 38 38 ILE CA C 60.9000 0.10 1 347 38 38 ILE CB C 38.1000 0.10 1 348 38 38 ILE CG1 C 26.8000 0.10 1 349 38 38 ILE CG2 C 16.8000 0.10 1 350 38 38 ILE CD1 C 11.9000 0.10 1 351 39 39 ASP H H 8.4600 0.01 1 352 39 39 ASP HA H 4.5700 0.01 1 353 39 39 ASP HB2 H 2.7300 0.01 2 354 39 39 ASP HB3 H 2.6700 0.01 2 355 39 39 ASP CA C 53.9000 0.10 1 356 39 39 ASP CB C 39.8000 0.10 1 357 40 40 GLY H H 8.3100 0.01 1 358 40 40 GLY HA2 H 3.8800 0.01 2 359 40 40 GLY HA3 H 3.8800 0.01 2 360 40 40 GLY CA C 44.6000 0.10 1 stop_ save_