data_25298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tetramerization domain of the Ciona intestinalis p53/p73-b transcription factor protein ; _BMRB_accession_number 25298 _BMRB_flat_file_name bmr25298.str _Entry_type original _Submission_date 2014-10-27 _Accession_date 2014-10-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of the tetramerization domain of the Ciona intestinalis p53/p73-b transcription factor protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heering Jan P. . 2 Jonker Hendrik R.A. . 3 Loehr Frank . . 4 Schwalbe Harald . . 5 Doetsch Volker . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 297 "13C chemical shifts" 218 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-13 update BMRB 'update entry citation' 2015-10-26 original author 'original release' stop_ _Original_release_date 2015-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural investigations of the p53/p73 homologs from the tunicate species Ciona intestinalis reveal the sequence requirements for the formation of a tetramerization domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26473758 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heering Jan P. . 2 Jonker Hendrik R.A. . 3 Loehr Frank . . 4 Schwalbe Harald . . 5 Doetsch Volker . . stop_ _Journal_abbreviation "Protein Sci.'" _Journal_volume 25 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 410 _Page_last 422 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tetramerization domain of the Ciona intestinalis p53/p73-b transcription factor protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity entity_3 $entity entity_4 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5528.412 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; SDGDVVYTLNIRGKRKFEKV KEYKEALDLLDYVQPDVKKA CCQRNQI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 103 SER 2 104 ASP 3 105 GLY 4 106 ASP 5 107 VAL 6 108 VAL 7 109 TYR 8 110 THR 9 111 LEU 10 112 ASN 11 113 ILE 12 114 ARG 13 115 GLY 14 116 LYS 15 117 ARG 16 118 LYS 17 119 PHE 18 120 GLU 19 121 LYS 20 122 VAL 21 123 LYS 22 124 GLU 23 125 TYR 24 126 LYS 25 127 GLU 26 128 ALA 27 129 LEU 28 130 ASP 29 131 LEU 30 132 LEU 31 133 ASP 32 134 TYR 33 135 VAL 34 136 GLN 35 137 PRO 36 138 ASP 37 139 VAL 38 140 LYS 39 141 LYS 40 142 ALA 41 143 CYS 42 144 CYS 43 145 GLN 44 146 ARG 45 147 ASN 46 148 GLN 47 149 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniProtKB/TrEMBL Q4H2Z8 Q4H2Z8_CIOIN . . . . . Aniseed KH2012:KH.C3.713.v1.A.SL1-1 'P53 (Cellular tumor antigen p53 (Tumor suppressor p53)-like)' . . . . . NCBI NP_001071796.1 'transcription factor protein (Ciona intestinalis)' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity 'vase tunicate' 7719 Eukaryota Metazoa Ciona intestinalis Ci-p53/p73-b 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 _Details $entity 'recombinant technology' . Escherichia coli 'NEB T7' pACYC pBH4 ; pACYC co-plasmid for expression of rare tRNAs; target gene cloned into pBH4 (pET15 derivative) expressed with an N-terminal 6xHis-tag followed by TEV cleavage site ; 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 $entity 2.5 mM '[U-100% 15N]' L-arginine 50 mM 'natural abundance' L-glutamate 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.5 mM '[U-100% 13C; U-100% 15N]' L-arginine 50 mM 'natural abundance' L-glutamate 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM '[U-100% 15N]' entity 2 mM '[U-100% 13C]' L-arginine 50 mM 'natural abundance' L-glutamate 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'development version' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details 'development version' save_ 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_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'CryoProbe 1H,13C,15N' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'CryoProbe 1H,13C,15N' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'CryoProbe 1H,13C,15N' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'CryoProbe 1H,13C,15N' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH' _Sample_label $sample_2 save_ save_3D_CCCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCCONH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_15N-edited_inter_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY 15N-edited inter' _Sample_label $sample_3 save_ save_3D_1H-13C_HMQC-NOESY-15N-1H-TROSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HMQC-NOESY-15N-1H-TROSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_J-resolved_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY J-resolved' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 . M pH 7.0 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCO' '3D HCCCONH' '3D CCCONH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 1 103 1 SER HA H 4.60 0.02 1 2 103 1 SER HB2 H 3.96 0.02 2 3 103 1 SER HB3 H 3.90 0.02 2 4 103 1 SER C C 174.97 0.05 1 5 103 1 SER CA C 58.32 0.05 1 6 103 1 SER CB C 64.03 0.05 1 7 104 2 ASP H H 8.71 0.02 1 8 104 2 ASP HA H 4.66 0.02 1 9 104 2 ASP HB2 H 2.77 0.02 2 10 104 2 ASP HB3 H 2.77 0.02 2 11 104 2 ASP C C 177.26 0.05 1 12 104 2 ASP CA C 55.22 0.05 1 13 104 2 ASP CB C 41.09 0.05 1 14 104 2 ASP N N 122.88 0.05 1 15 105 3 GLY H H 8.40 0.02 1 16 105 3 GLY HA2 H 4.02 0.02 2 17 105 3 GLY HA3 H 3.97 0.02 2 18 105 3 GLY C C 174.01 0.05 1 19 105 3 GLY CA C 45.83 0.05 1 20 105 3 GLY N N 107.92 0.05 1 21 106 4 ASP H H 8.15 0.02 1 22 106 4 ASP HA H 4.73 0.02 1 23 106 4 ASP HB2 H 2.72 0.02 2 24 106 4 ASP HB3 H 2.60 0.02 2 25 106 4 ASP C C 175.68 0.05 1 26 106 4 ASP CA C 54.11 0.05 1 27 106 4 ASP CB C 41.63 0.05 1 28 106 4 ASP N N 119.48 0.05 1 29 107 5 VAL H H 7.60 0.02 1 30 107 5 VAL HA H 3.83 0.02 1 31 107 5 VAL HB H 1.89 0.02 1 32 107 5 VAL HG1 H 0.43 0.02 2 33 107 5 VAL HG2 H 0.87 0.02 2 34 107 5 VAL C C 174.16 0.05 1 35 107 5 VAL CA C 62.56 0.05 1 36 107 5 VAL CB C 33.03 0.05 1 37 107 5 VAL CG1 C 21.03 0.05 1 38 107 5 VAL CG2 C 21.52 0.05 1 39 107 5 VAL N N 121.27 0.05 1 40 108 6 VAL H H 7.96 0.02 1 41 108 6 VAL HA H 4.24 0.02 1 42 108 6 VAL HB H 1.76 0.02 1 43 108 6 VAL HG1 H 0.71 0.02 2 44 108 6 VAL HG2 H 0.83 0.02 2 45 108 6 VAL C C 175.14 0.05 1 46 108 6 VAL CA C 61.98 0.05 1 47 108 6 VAL CB C 32.75 0.05 1 48 108 6 VAL CG1 C 21.84 0.05 1 49 108 6 VAL CG2 C 21.79 0.05 1 50 108 6 VAL N N 124.76 0.05 1 51 109 7 TYR H H 9.11 0.02 1 52 109 7 TYR HA H 4.29 0.02 1 53 109 7 TYR HB2 H 2.09 0.02 2 54 109 7 TYR HB3 H 1.71 0.02 2 55 109 7 TYR HD1 H 6.63 0.02 3 56 109 7 TYR HD2 H 6.63 0.02 3 57 109 7 TYR HE1 H 6.52 0.02 3 58 109 7 TYR HE2 H 6.52 0.02 3 59 109 7 TYR C C 175.14 0.05 1 60 109 7 TYR CA C 57.05 0.05 1 61 109 7 TYR CB C 41.49 0.05 1 62 109 7 TYR CD1 C 133.13 0.05 3 63 109 7 TYR CD2 C 133.13 0.05 3 64 109 7 TYR CE1 C 116.90 0.05 3 65 109 7 TYR CE2 C 116.90 0.05 3 66 109 7 TYR N N 128.53 0.05 1 67 110 8 THR H H 8.43 0.02 1 68 110 8 THR HA H 5.17 0.02 1 69 110 8 THR HB H 3.81 0.02 1 70 110 8 THR HG2 H 1.13 0.02 1 71 110 8 THR C C 173.44 0.05 1 72 110 8 THR CA C 61.78 0.05 1 73 110 8 THR CB C 71.53 0.05 1 74 110 8 THR CG2 C 22.16 0.05 1 75 110 8 THR N N 116.18 0.05 1 76 111 9 LEU H H 9.03 0.02 1 77 111 9 LEU HA H 4.87 0.02 1 78 111 9 LEU HB2 H 1.52 0.02 2 79 111 9 LEU HB3 H 1.87 0.02 2 80 111 9 LEU HG H 1.61 0.02 1 81 111 9 LEU HD1 H 1.00 0.02 2 82 111 9 LEU HD2 H 0.85 0.02 2 83 111 9 LEU C C 174.09 0.05 1 84 111 9 LEU CA C 53.31 0.05 1 85 111 9 LEU CB C 46.98 0.05 1 86 111 9 LEU CG C 27.12 0.05 1 87 111 9 LEU CD1 C 24.41 0.05 1 88 111 9 LEU CD2 C 26.69 0.05 1 89 111 9 LEU N N 126.46 0.05 1 90 112 10 ASN H H 8.90 0.02 1 91 112 10 ASN HA H 5.53 0.02 1 92 112 10 ASN HB2 H 2.32 0.02 2 93 112 10 ASN HB3 H 2.75 0.02 2 94 112 10 ASN C C 174.96 0.05 1 95 112 10 ASN CA C 52.45 0.05 1 96 112 10 ASN CB C 40.08 0.05 1 97 112 10 ASN N N 124.48 0.05 1 98 113 11 ILE H H 9.46 0.02 1 99 113 11 ILE HA H 4.29 0.02 1 100 113 11 ILE HB H 1.86 0.02 1 101 113 11 ILE HG12 H 1.66 0.02 2 102 113 11 ILE HG13 H 0.91 0.02 2 103 113 11 ILE HG2 H 0.92 0.02 1 104 113 11 ILE HD1 H 1.03 0.02 1 105 113 11 ILE C C 173.79 0.05 1 106 113 11 ILE CA C 61.38 0.05 1 107 113 11 ILE CB C 42.86 0.05 1 108 113 11 ILE CG1 C 29.16 0.05 1 109 113 11 ILE CG2 C 18.83 0.05 1 110 113 11 ILE CD1 C 16.39 0.05 1 111 113 11 ILE N N 123.50 0.05 1 112 114 12 ARG H H 8.88 0.02 1 113 114 12 ARG HA H 4.81 0.02 1 114 114 12 ARG HB2 H 1.91 0.02 2 115 114 12 ARG HB3 H 1.71 0.02 2 116 114 12 ARG HG2 H 1.52 0.02 2 117 114 12 ARG HG3 H 1.52 0.02 2 118 114 12 ARG HD2 H 3.28 0.02 2 119 114 12 ARG HD3 H 3.22 0.02 2 120 114 12 ARG HE H 6.79 0.02 1 121 114 12 ARG C C 176.06 0.05 1 122 114 12 ARG CA C 56.13 0.05 1 123 114 12 ARG CB C 31.11 0.05 1 124 114 12 ARG CG C 28.24 0.05 1 125 114 12 ARG CD C 43.51 0.05 1 126 114 12 ARG N N 127.93 0.05 1 127 115 13 GLY H H 8.89 0.02 1 128 115 13 GLY HA2 H 4.74 0.02 2 129 115 13 GLY HA3 H 3.86 0.02 2 130 115 13 GLY C C 173.49 0.05 1 131 115 13 GLY CA C 44.90 0.05 1 132 115 13 GLY N N 115.78 0.05 1 133 116 14 LYS H H 8.65 0.02 1 134 116 14 LYS HA H 3.60 0.02 1 135 116 14 LYS HB2 H 2.05 0.02 2 136 116 14 LYS HB3 H 1.83 0.02 2 137 116 14 LYS HG2 H 1.24 0.02 2 138 116 14 LYS HG3 H 1.37 0.02 2 139 116 14 LYS HD2 H 1.70 0.02 2 140 116 14 LYS HD3 H 1.61 0.02 2 141 116 14 LYS HE2 H 2.98 0.02 2 142 116 14 LYS HE3 H 2.98 0.02 2 143 116 14 LYS C C 177.76 0.05 1 144 116 14 LYS CA C 60.42 0.05 1 145 116 14 LYS CB C 33.13 0.05 1 146 116 14 LYS CG C 24.97 0.05 1 147 116 14 LYS CD C 29.36 0.05 1 148 116 14 LYS CE C 42.26 0.05 1 149 116 14 LYS N N 128.04 0.05 1 150 117 15 ARG H H 8.63 0.02 1 151 117 15 ARG HA H 4.06 0.02 1 152 117 15 ARG HB2 H 1.88 0.02 2 153 117 15 ARG HB3 H 1.80 0.02 2 154 117 15 ARG HG2 H 1.63 0.02 2 155 117 15 ARG HG3 H 1.71 0.02 2 156 117 15 ARG HD2 H 3.30 0.02 2 157 117 15 ARG HD3 H 3.22 0.02 2 158 117 15 ARG C C 179.04 0.05 1 159 117 15 ARG CA C 58.95 0.05 1 160 117 15 ARG CB C 29.32 0.05 1 161 117 15 ARG CG C 27.44 0.05 1 162 117 15 ARG CD C 43.08 0.05 1 163 117 15 ARG N N 118.16 0.05 1 164 118 16 LYS H H 8.03 0.02 1 165 118 16 LYS HA H 3.77 0.02 1 166 118 16 LYS HB2 H 1.71 0.02 2 167 118 16 LYS HB3 H 1.94 0.02 2 168 118 16 LYS HG2 H 1.29 0.02 2 169 118 16 LYS HG3 H 1.40 0.02 2 170 118 16 LYS HD2 H 1.66 0.02 2 171 118 16 LYS HD3 H 1.90 0.02 2 172 118 16 LYS HE2 H 2.73 0.02 2 173 118 16 LYS HE3 H 3.12 0.02 2 174 118 16 LYS C C 177.89 0.05 1 175 118 16 LYS CA C 59.89 0.05 1 176 118 16 LYS CB C 31.44 0.05 1 177 118 16 LYS CG C 24.75 0.05 1 178 118 16 LYS CD C 28.77 0.05 1 179 118 16 LYS CE C 41.42 0.05 1 180 118 16 LYS N N 120.15 0.05 1 181 119 17 PHE H H 8.40 0.02 1 182 119 17 PHE HA H 3.99 0.02 1 183 119 17 PHE HB2 H 2.90 0.02 2 184 119 17 PHE HB3 H 2.81 0.02 2 185 119 17 PHE HD1 H 6.77 0.02 3 186 119 17 PHE HD2 H 6.77 0.02 3 187 119 17 PHE HE1 H 7.15 0.02 3 188 119 17 PHE HE2 H 7.15 0.02 3 189 119 17 PHE HZ H 7.36 0.02 1 190 119 17 PHE C C 176.08 0.05 1 191 119 17 PHE CA C 61.56 0.05 1 192 119 17 PHE CB C 38.78 0.05 1 193 119 17 PHE CD1 C 132.03 0.05 3 194 119 17 PHE CD2 C 132.03 0.05 3 195 119 17 PHE CE1 C 130.78 0.05 3 196 119 17 PHE CE2 C 130.78 0.05 3 197 119 17 PHE CZ C 129.77 0.05 1 198 119 17 PHE N N 119.16 0.05 1 199 120 18 GLU H H 8.38 0.02 1 200 120 18 GLU HA H 3.41 0.02 1 201 120 18 GLU HB2 H 1.91 0.02 2 202 120 18 GLU HB3 H 2.14 0.02 2 203 120 18 GLU HG2 H 2.20 0.02 2 204 120 18 GLU HG3 H 2.56 0.02 2 205 120 18 GLU C C 179.92 0.05 1 206 120 18 GLU CA C 59.78 0.05 1 207 120 18 GLU CB C 29.14 0.05 1 208 120 18 GLU CG C 36.87 0.05 1 209 120 18 GLU N N 117.30 0.05 1 210 121 19 LYS H H 7.61 0.02 1 211 121 19 LYS HA H 4.11 0.02 1 212 121 19 LYS HB2 H 2.27 0.02 2 213 121 19 LYS HB3 H 1.83 0.02 2 214 121 19 LYS HG2 H 1.50 0.02 2 215 121 19 LYS HG3 H 1.71 0.02 2 216 121 19 LYS HD2 H 1.59 0.02 2 217 121 19 LYS HD3 H 1.68 0.02 2 218 121 19 LYS HE2 H 2.89 0.02 2 219 121 19 LYS HE3 H 2.83 0.02 2 220 121 19 LYS C C 179.63 0.05 1 221 121 19 LYS CA C 60.06 0.05 1 222 121 19 LYS CB C 32.63 0.05 1 223 121 19 LYS CG C 25.89 0.05 1 224 121 19 LYS CD C 30.05 0.05 1 225 121 19 LYS CE C 41.88 0.05 1 226 121 19 LYS N N 119.68 0.05 1 227 122 20 VAL H H 8.36 0.02 1 228 122 20 VAL HA H 3.71 0.02 1 229 122 20 VAL HB H 1.94 0.02 1 230 122 20 VAL HG1 H 0.88 0.02 2 231 122 20 VAL HG2 H 0.86 0.02 2 232 122 20 VAL C C 177.17 0.05 1 233 122 20 VAL CA C 66.66 0.05 1 234 122 20 VAL CB C 31.62 0.05 1 235 122 20 VAL CG1 C 23.51 0.05 1 236 122 20 VAL CG2 C 23.64 0.05 1 237 122 20 VAL N N 121.19 0.05 1 238 123 21 LYS H H 8.98 0.02 1 239 123 21 LYS HA H 3.64 0.02 1 240 123 21 LYS HB2 H 1.37 0.02 2 241 123 21 LYS HB3 H 0.94 0.02 2 242 123 21 LYS HG2 H 1.15 0.02 2 243 123 21 LYS HG3 H 1.13 0.02 2 244 123 21 LYS HD2 H 1.48 0.02 2 245 123 21 LYS HD3 H 1.31 0.02 2 246 123 21 LYS HE2 H 2.84 0.02 2 247 123 21 LYS HE3 H 2.84 0.02 2 248 123 21 LYS C C 177.23 0.05 1 249 123 21 LYS CA C 60.14 0.05 1 250 123 21 LYS CB C 32.14 0.05 1 251 123 21 LYS CG C 24.36 0.05 1 252 123 21 LYS CD C 30.00 0.05 1 253 123 21 LYS CE C 41.70 0.05 1 254 123 21 LYS N N 120.87 0.05 1 255 124 22 GLU H H 7.62 0.02 1 256 124 22 GLU HA H 4.02 0.02 1 257 124 22 GLU HB2 H 2.15 0.02 2 258 124 22 GLU HB3 H 2.04 0.02 2 259 124 22 GLU HG2 H 2.07 0.02 2 260 124 22 GLU HG3 H 2.20 0.02 2 261 124 22 GLU C C 177.85 0.05 1 262 124 22 GLU CA C 59.61 0.05 1 263 124 22 GLU CB C 29.92 0.05 1 264 124 22 GLU CG C 36.96 0.05 1 265 124 22 GLU N N 118.34 0.05 1 266 125 23 TYR H H 7.47 0.02 1 267 125 23 TYR HA H 4.16 0.02 1 268 125 23 TYR HB2 H 2.79 0.02 2 269 125 23 TYR HB3 H 2.92 0.02 2 270 125 23 TYR HD1 H 6.36 0.02 3 271 125 23 TYR HD2 H 6.36 0.02 3 272 125 23 TYR HE1 H 6.17 0.02 3 273 125 23 TYR HE2 H 6.17 0.02 3 274 125 23 TYR C C 176.30 0.05 1 275 125 23 TYR CA C 59.94 0.05 1 276 125 23 TYR CB C 38.59 0.05 1 277 125 23 TYR CD1 C 131.85 0.05 3 278 125 23 TYR CD2 C 131.85 0.05 3 279 125 23 TYR CE1 C 117.17 0.05 3 280 125 23 TYR CE2 C 117.17 0.05 3 281 125 23 TYR N N 119.83 0.05 1 282 126 24 LYS H H 8.43 0.02 1 283 126 24 LYS HA H 3.35 0.02 1 284 126 24 LYS HB2 H 1.93 0.02 2 285 126 24 LYS HB3 H 2.14 0.02 2 286 126 24 LYS HG2 H 1.39 0.02 2 287 126 24 LYS HG3 H 1.39 0.02 2 288 126 24 LYS HD2 H 1.67 0.02 2 289 126 24 LYS HD3 H 1.73 0.02 2 290 126 24 LYS HE2 H 3.05 0.02 2 291 126 24 LYS HE3 H 3.12 0.02 2 292 126 24 LYS C C 178.54 0.05 1 293 126 24 LYS CA C 60.59 0.05 1 294 126 24 LYS CB C 32.82 0.05 1 295 126 24 LYS CG C 26.11 0.05 1 296 126 24 LYS CD C 29.95 0.05 1 297 126 24 LYS CE C 42.71 0.05 1 298 126 24 LYS N N 119.02 0.05 1 299 127 25 GLU H H 8.83 0.02 1 300 127 25 GLU HA H 3.92 0.02 1 301 127 25 GLU HB2 H 1.93 0.02 2 302 127 25 GLU HB3 H 2.15 0.02 2 303 127 25 GLU HG2 H 2.29 0.02 2 304 127 25 GLU HG3 H 2.62 0.02 2 305 127 25 GLU C C 179.97 0.05 1 306 127 25 GLU CA C 59.49 0.05 1 307 127 25 GLU CB C 28.75 0.05 1 308 127 25 GLU CG C 37.63 0.05 1 309 127 25 GLU N N 118.37 0.05 1 310 128 26 ALA H H 8.32 0.02 1 311 128 26 ALA HA H 4.03 0.02 1 312 128 26 ALA HB H 1.51 0.02 1 313 128 26 ALA C C 179.30 0.05 1 314 128 26 ALA CA C 55.26 0.05 1 315 128 26 ALA CB C 17.71 0.05 1 316 128 26 ALA N N 125.23 0.05 1 317 129 27 LEU H H 8.02 0.02 1 318 129 27 LEU HA H 3.92 0.02 1 319 129 27 LEU HB2 H 1.12 0.02 2 320 129 27 LEU HB3 H 1.77 0.02 2 321 129 27 LEU HG H 1.14 0.02 1 322 129 27 LEU HD1 H 0.34 0.02 2 323 129 27 LEU HD2 H 0.50 0.02 2 324 129 27 LEU C C 181.42 0.05 1 325 129 27 LEU CA C 57.74 0.05 1 326 129 27 LEU CB C 40.87 0.05 1 327 129 27 LEU CG C 26.26 0.05 1 328 129 27 LEU CD1 C 26.45 0.05 1 329 129 27 LEU CD2 C 21.14 0.05 1 330 129 27 LEU N N 117.66 0.05 1 331 130 28 ASP H H 8.67 0.02 1 332 130 28 ASP HA H 3.98 0.02 1 333 130 28 ASP HB2 H 2.82 0.02 2 334 130 28 ASP HB3 H 2.37 0.02 2 335 130 28 ASP C C 179.04 0.05 1 336 130 28 ASP CA C 57.59 0.05 1 337 130 28 ASP CB C 39.72 0.05 1 338 130 28 ASP N N 120.49 0.05 1 339 131 29 LEU H H 7.78 0.02 1 340 131 29 LEU HA H 4.54 0.02 1 341 131 29 LEU HB2 H 2.01 0.02 2 342 131 29 LEU HB3 H 1.65 0.02 2 343 131 29 LEU HG H 1.79 0.02 1 344 131 29 LEU HD1 H 0.97 0.02 2 345 131 29 LEU HD2 H 0.91 0.02 2 346 131 29 LEU C C 178.99 0.05 1 347 131 29 LEU CA C 58.08 0.05 1 348 131 29 LEU CB C 41.52 0.05 1 349 131 29 LEU CG C 26.78 0.05 1 350 131 29 LEU CD1 C 24.78 0.05 1 351 131 29 LEU CD2 C 26.47 0.05 1 352 131 29 LEU N N 123.21 0.05 1 353 132 30 LEU H H 7.82 0.02 1 354 132 30 LEU HA H 3.82 0.02 1 355 132 30 LEU HB2 H 1.85 0.02 2 356 132 30 LEU HB3 H 1.62 0.02 2 357 132 30 LEU HG H 0.91 0.02 1 358 132 30 LEU HD1 H 0.86 0.02 2 359 132 30 LEU HD2 H 0.86 0.02 2 360 132 30 LEU C C 178.14 0.05 1 361 132 30 LEU CA C 58.13 0.05 1 362 132 30 LEU CB C 42.40 0.05 1 363 132 30 LEU CG C 25.95 0.05 1 364 132 30 LEU CD1 C 24.61 0.05 2 365 132 30 LEU CD2 C 24.61 0.05 2 366 132 30 LEU N N 119.20 0.05 1 367 133 31 ASP H H 7.12 0.02 1 368 133 31 ASP HA H 4.61 0.02 1 369 133 31 ASP HB2 H 2.80 0.02 2 370 133 31 ASP HB3 H 2.80 0.02 2 371 133 31 ASP C C 176.46 0.05 1 372 133 31 ASP CA C 55.55 0.05 1 373 133 31 ASP CB C 41.78 0.05 1 374 133 31 ASP N N 114.80 0.05 1 375 134 32 TYR H H 7.85 0.02 1 376 134 32 TYR HA H 4.29 0.02 1 377 134 32 TYR HB2 H 3.35 0.02 2 378 134 32 TYR HB3 H 3.11 0.02 2 379 134 32 TYR HD1 H 6.95 0.02 3 380 134 32 TYR HD2 H 6.95 0.02 3 381 134 32 TYR HE1 H 6.78 0.02 3 382 134 32 TYR HE2 H 6.78 0.02 3 383 134 32 TYR C C 176.62 0.05 1 384 134 32 TYR CA C 60.29 0.05 1 385 134 32 TYR CB C 42.99 0.05 1 386 134 32 TYR CD1 C 132.61 0.05 3 387 134 32 TYR CD2 C 132.61 0.05 3 388 134 32 TYR CE1 C 117.82 0.05 3 389 134 32 TYR CE2 C 117.82 0.05 3 390 134 32 TYR N N 121.17 0.05 1 391 135 33 VAL H H 7.73 0.02 1 392 135 33 VAL HA H 4.00 0.02 1 393 135 33 VAL HB H 2.18 0.02 1 394 135 33 VAL HG1 H 1.26 0.02 2 395 135 33 VAL HG2 H 1.10 0.02 2 396 135 33 VAL C C 175.31 0.05 1 397 135 33 VAL CA C 62.04 0.05 1 398 135 33 VAL CB C 33.06 0.05 1 399 135 33 VAL CG1 C 22.44 0.05 1 400 135 33 VAL CG2 C 21.30 0.05 1 401 135 33 VAL N N 113.29 0.05 1 402 136 34 GLN H H 8.56 0.02 1 403 136 34 GLN HA H 4.43 0.02 1 404 136 34 GLN HB2 H 2.43 0.02 2 405 136 34 GLN HB3 H 2.03 0.02 2 406 136 34 GLN HG2 H 2.58 0.02 2 407 136 34 GLN HG3 H 2.58 0.02 2 408 136 34 GLN HE21 H 7.66 0.02 2 409 136 34 GLN HE22 H 7.76 0.02 2 410 136 34 GLN CA C 54.78 0.05 1 411 136 34 GLN CB C 28.23 0.05 1 412 136 34 GLN CG C 34.21 0.05 1 413 136 34 GLN N N 122.11 0.05 1 414 136 34 GLN NE2 N 114.24 0.05 1 415 137 35 PRO HA H 4.16 0.02 1 416 137 35 PRO HB2 H 2.03 0.02 2 417 137 35 PRO HB3 H 2.44 0.02 2 418 137 35 PRO HG2 H 2.22 0.02 2 419 137 35 PRO HG3 H 2.11 0.02 2 420 137 35 PRO HD2 H 3.87 0.02 2 421 137 35 PRO HD3 H 3.87 0.02 2 422 137 35 PRO C C 178.59 0.05 1 423 137 35 PRO CA C 66.08 0.05 1 424 137 35 PRO CB C 32.15 0.05 1 425 137 35 PRO CG C 27.80 0.05 1 426 137 35 PRO CD C 50.76 0.05 1 427 138 36 ASP H H 8.87 0.02 1 428 138 36 ASP HA H 4.35 0.02 1 429 138 36 ASP HB2 H 2.73 0.02 2 430 138 36 ASP HB3 H 2.62 0.02 2 431 138 36 ASP C C 178.83 0.05 1 432 138 36 ASP CA C 56.96 0.05 1 433 138 36 ASP CB C 39.40 0.05 1 434 138 36 ASP N N 115.89 0.05 1 435 139 37 VAL H H 7.53 0.02 1 436 139 37 VAL HA H 3.89 0.02 1 437 139 37 VAL HB H 2.25 0.02 1 438 139 37 VAL HG1 H 1.14 0.02 2 439 139 37 VAL HG2 H 1.10 0.02 2 440 139 37 VAL C C 177.55 0.05 1 441 139 37 VAL CA C 65.57 0.05 1 442 139 37 VAL CB C 31.97 0.05 1 443 139 37 VAL CG1 C 22.29 0.05 1 444 139 37 VAL CG2 C 21.31 0.05 1 445 139 37 VAL N N 123.90 0.05 1 446 140 38 LYS H H 7.32 0.02 1 447 140 38 LYS HA H 3.79 0.02 1 448 140 38 LYS HB2 H 1.84 0.02 2 449 140 38 LYS HB3 H 1.84 0.02 2 450 140 38 LYS HG2 H 1.45 0.02 2 451 140 38 LYS HG3 H 1.36 0.02 2 452 140 38 LYS HD2 H 1.79 0.02 2 453 140 38 LYS HD3 H 1.79 0.02 2 454 140 38 LYS HE2 H 2.92 0.02 2 455 140 38 LYS HE3 H 2.92 0.02 2 456 140 38 LYS C C 179.18 0.05 1 457 140 38 LYS CA C 60.38 0.05 1 458 140 38 LYS CB C 32.08 0.05 1 459 140 38 LYS CG C 26.34 0.05 1 460 140 38 LYS CD C 29.64 0.05 1 461 140 38 LYS CE C 42.14 0.05 1 462 140 38 LYS N N 118.91 0.05 1 463 141 39 LYS H H 8.13 0.02 1 464 141 39 LYS HA H 3.98 0.02 1 465 141 39 LYS HB2 H 1.84 0.02 2 466 141 39 LYS HB3 H 1.84 0.02 2 467 141 39 LYS HG2 H 1.50 0.02 2 468 141 39 LYS HG3 H 1.35 0.02 2 469 141 39 LYS HD2 H 1.67 0.02 2 470 141 39 LYS HD3 H 1.67 0.02 2 471 141 39 LYS HE2 H 2.93 0.02 2 472 141 39 LYS HE3 H 2.93 0.02 2 473 141 39 LYS C C 178.44 0.05 1 474 141 39 LYS CA C 59.42 0.05 1 475 141 39 LYS CB C 32.48 0.05 1 476 141 39 LYS CG C 24.95 0.05 1 477 141 39 LYS CD C 29.40 0.05 1 478 141 39 LYS CE C 42.10 0.05 1 479 141 39 LYS N N 119.30 0.05 1 480 142 40 ALA H H 7.71 0.02 1 481 142 40 ALA HA H 4.09 0.02 1 482 142 40 ALA HB H 1.56 0.02 1 483 142 40 ALA C C 180.10 0.05 1 484 142 40 ALA CA C 55.00 0.05 1 485 142 40 ALA CB C 18.18 0.05 1 486 142 40 ALA N N 122.91 0.05 1 487 143 41 CYS H H 8.08 0.02 1 488 143 41 CYS HA H 3.01 0.02 1 489 143 41 CYS HB2 H 2.83 0.02 2 490 143 41 CYS HB3 H 1.94 0.02 2 491 143 41 CYS C C 177.34 0.05 1 492 143 41 CYS CA C 62.13 0.05 1 493 143 41 CYS CB C 26.20 0.05 1 494 143 41 CYS N N 119.36 0.05 1 495 144 42 CYS H H 8.03 0.02 1 496 144 42 CYS HA H 4.27 0.02 1 497 144 42 CYS HB2 H 2.96 0.02 2 498 144 42 CYS HB3 H 2.96 0.02 2 499 144 42 CYS C C 177.90 0.05 1 500 144 42 CYS CA C 62.73 0.05 1 501 144 42 CYS CB C 26.38 0.05 1 502 144 42 CYS N N 118.74 0.05 1 503 145 43 GLN H H 8.15 0.02 1 504 145 43 GLN HA H 4.04 0.02 1 505 145 43 GLN HB2 H 2.14 0.02 2 506 145 43 GLN HB3 H 2.10 0.02 2 507 145 43 GLN HG2 H 2.48 0.02 2 508 145 43 GLN HG3 H 2.37 0.02 2 509 145 43 GLN C C 178.48 0.05 1 510 145 43 GLN CA C 58.77 0.05 1 511 145 43 GLN CB C 28.43 0.05 1 512 145 43 GLN CG C 34.09 0.05 1 513 145 43 GLN N N 119.02 0.05 1 514 146 44 ARG H H 7.87 0.02 1 515 146 44 ARG HA H 4.20 0.02 1 516 146 44 ARG HB2 H 1.98 0.02 2 517 146 44 ARG HB3 H 1.98 0.02 2 518 146 44 ARG HG2 H 1.82 0.02 2 519 146 44 ARG HG3 H 1.77 0.02 2 520 146 44 ARG HD2 H 3.30 0.02 2 521 146 44 ARG HD3 H 3.23 0.02 2 522 146 44 ARG C C 177.03 0.05 1 523 146 44 ARG CA C 57.56 0.05 1 524 146 44 ARG CB C 29.87 0.05 1 525 146 44 ARG CG C 26.89 0.05 1 526 146 44 ARG CD C 43.27 0.05 1 527 146 44 ARG N N 118.88 0.05 1 528 147 45 ASN H H 7.56 0.02 1 529 147 45 ASN HA H 4.71 0.02 1 530 147 45 ASN HB2 H 2.69 0.02 2 531 147 45 ASN HB3 H 2.73 0.02 2 532 147 45 ASN HD21 H 7.41 0.02 2 533 147 45 ASN HD22 H 7.41 0.02 2 534 147 45 ASN C C 174.37 0.05 1 535 147 45 ASN CA C 54.34 0.05 1 536 147 45 ASN CB C 40.88 0.05 1 537 147 45 ASN N N 115.04 0.05 1 538 148 46 GLN H H 7.54 0.02 1 539 148 46 GLN HA H 4.36 0.02 1 540 148 46 GLN HB2 H 2.16 0.02 2 541 148 46 GLN HB3 H 2.16 0.02 2 542 148 46 GLN HG2 H 2.46 0.02 2 543 148 46 GLN HG3 H 2.46 0.02 2 544 148 46 GLN C C 174.80 0.05 1 545 148 46 GLN CA C 56.76 0.05 1 546 148 46 GLN CB C 28.82 0.05 1 547 148 46 GLN CG C 33.85 0.05 1 548 148 46 GLN N N 121.86 0.05 1 549 149 47 ILE H H 7.86 0.02 1 550 149 47 ILE HA H 4.09 0.02 1 551 149 47 ILE HB H 1.82 0.02 1 552 149 47 ILE HG12 H 1.42 0.02 2 553 149 47 ILE HG13 H 1.15 0.02 2 554 149 47 ILE HG2 H 0.87 0.02 1 555 149 47 ILE HD1 H 0.82 0.02 1 556 149 47 ILE CA C 62.85 0.05 1 557 149 47 ILE CB C 39.77 0.05 1 558 149 47 ILE CG1 C 27.57 0.05 1 559 149 47 ILE CG2 C 18.37 0.05 1 560 149 47 ILE CD1 C 14.07 0.05 1 561 149 47 ILE N N 128.35 0.05 1 stop_ save_