data_34095 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure Of P63 SAM Domain L514F Mutant Causative Of AEC Syndrome ; _BMRB_accession_number 34095 _BMRB_flat_file_name bmr34095.str _Entry_type original _Submission_date 2017-02-08 _Accession_date 2017-02-08 _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 Rinnenthal J. . . 2 Wuerz J. M. . 3 Osterburg C. . . 4 Guentert P. . . 5 Doetsch V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 345 "13C chemical shifts" 113 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-02 original BMRB . stop_ _Original_release_date 2017-02-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure Of P63 SAM Domain L514F Mutant Causative For AEC Syndrome ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rinnenthal J. . . 2 Wuerz J. M. . 3 Osterburg C. . . 4 Guentert P. . . 5 Doetsch V. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tumor protein 63' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7957.985 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GPLGSTDCSIVSFFARLGCS SCLDYFTTQGLTTIYQIEHY SMDDLASLKIPEQFRHAIWK GILDHRQLHD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 THR 7 ASP 8 CYS 9 SER 10 ILE 11 VAL 12 SER 13 PHE 14 PHE 15 ALA 16 ARG 17 LEU 18 GLY 19 CYS 20 SER 21 SER 22 CYS 23 LEU 24 ASP 25 TYR 26 PHE 27 THR 28 THR 29 GLN 30 GLY 31 LEU 32 THR 33 THR 34 ILE 35 TYR 36 GLN 37 ILE 38 GLU 39 HIS 40 TYR 41 SER 42 MET 43 ASP 44 ASP 45 LEU 46 ALA 47 SER 48 LEU 49 LYS 50 ILE 51 PRO 52 GLU 53 GLN 54 PHE 55 ARG 56 HIS 57 ALA 58 ILE 59 TRP 60 LYS 61 GLY 62 ILE 63 LEU 64 ASP 65 HIS 66 ARG 67 GLN 68 LEU 69 HIS 70 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'House Mouse' 10090 Eukaryota Metazoa Mus musculus 'Tp63, P63, P73l, Tp73l, Trp63' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '350 uM [U-13C; U-15N] Tumor protein 63, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 350 uM '[U-13C; U-15N]' NaCl 100 mM 'natural abundance' HEPES 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '350 uM Tumor protein 63, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 350 uM 'natural abundance' NaCl 100 mM 'natural abundance' HEPES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CYANA 3.97' _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CYANA 3.97' _Version 3.98 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'OPALp 1.4' _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 296 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 9 9 SER H H 8.575 0.020 1 2 9 9 SER HA H 4.420 0.020 1 3 9 9 SER HB2 H 4.791 0.020 2 4 9 9 SER HB3 H 4.114 0.020 2 5 9 9 SER CA C 58.592 0.400 1 6 9 9 SER CB C 64.247 0.400 1 7 9 9 SER N N 119.072 0.400 1 8 10 10 ILE H H 8.124 0.020 1 9 10 10 ILE HA H 3.386 0.020 1 10 10 10 ILE HB H 1.081 0.020 1 11 10 10 ILE HG12 H 0.210 0.020 2 12 10 10 ILE HG13 H 0.210 0.020 2 13 10 10 ILE HG2 H -0.170 0.020 1 14 10 10 ILE HD1 H 0.775 0.020 1 15 10 10 ILE CA C 64.927 0.400 1 16 10 10 ILE CB C 37.220 0.400 1 17 10 10 ILE N N 124.259 0.400 1 18 11 11 VAL H H 7.934 0.020 1 19 11 11 VAL HA H 3.600 0.020 1 20 11 11 VAL HB H 1.935 0.020 1 21 11 11 VAL HG1 H 1.068 0.020 2 22 11 11 VAL HG2 H 0.924 0.020 2 23 11 11 VAL CA C 66.495 0.400 1 24 11 11 VAL CB C 31.862 0.400 1 25 11 11 VAL N N 119.861 0.400 1 26 12 12 SER H H 7.742 0.020 1 27 12 12 SER HA H 4.237 0.020 1 28 12 12 SER HB2 H 3.848 0.020 2 29 12 12 SER HB3 H 3.848 0.020 2 30 12 12 SER CA C 61.037 0.400 1 31 12 12 SER CB C 62.313 0.400 1 32 12 12 SER N N 116.725 0.400 1 33 13 13 PHE H H 7.674 0.020 1 34 13 13 PHE HA H 4.385 0.020 1 35 13 13 PHE HB2 H 3.087 0.020 2 36 13 13 PHE HB3 H 2.868 0.020 2 37 13 13 PHE HD1 H 6.927 0.020 1 38 13 13 PHE HD2 H 6.927 0.020 1 39 13 13 PHE HE1 H 6.997 0.020 1 40 13 13 PHE HE2 H 6.997 0.020 1 41 13 13 PHE CA C 59.420 0.400 1 42 13 13 PHE CB C 40.082 0.400 1 43 13 13 PHE N N 124.249 0.400 1 44 14 14 PHE H H 8.920 0.020 1 45 14 14 PHE HA H 4.077 0.020 1 46 14 14 PHE HB2 H 3.135 0.020 2 47 14 14 PHE HB3 H 2.521 0.020 2 48 14 14 PHE HD1 H 6.680 0.020 1 49 14 14 PHE HD2 H 6.680 0.020 1 50 14 14 PHE HE1 H 6.770 0.020 1 51 14 14 PHE HE2 H 6.770 0.020 1 52 14 14 PHE HZ H 5.817 0.020 1 53 14 14 PHE CA C 58.055 0.400 1 54 14 14 PHE CB C 35.756 0.400 1 55 14 14 PHE N N 116.071 0.400 1 56 15 15 ALA H H 7.875 0.020 1 57 15 15 ALA HA H 4.216 0.020 1 58 15 15 ALA HB H 1.538 0.020 1 59 15 15 ALA CA C 55.274 0.400 1 60 15 15 ALA CB C 17.613 0.400 1 61 15 15 ALA N N 123.039 0.400 1 62 16 16 ARG H H 7.724 0.020 1 63 16 16 ARG HA H 4.145 0.020 1 64 16 16 ARG HB2 H 2.012 0.020 2 65 16 16 ARG HB3 H 1.942 0.020 2 66 16 16 ARG HG2 H 1.785 0.020 2 67 16 16 ARG HG3 H 1.688 0.020 2 68 16 16 ARG HD2 H 3.255 0.020 2 69 16 16 ARG HD3 H 3.255 0.020 2 70 16 16 ARG CA C 58.988 0.400 1 71 16 16 ARG CB C 29.887 0.400 1 72 16 16 ARG N N 118.678 0.400 1 73 17 17 LEU H H 7.423 0.020 1 74 17 17 LEU HA H 4.175 0.020 1 75 17 17 LEU HB2 H 1.512 0.020 2 76 17 17 LEU HB3 H 1.512 0.020 2 77 17 17 LEU HG H 1.370 0.020 1 78 17 17 LEU HD1 H 0.606 0.020 2 79 17 17 LEU HD2 H 0.155 0.020 2 80 17 17 LEU CA C 55.003 0.400 1 81 17 17 LEU CB C 43.647 0.400 1 82 17 17 LEU N N 116.332 0.400 1 83 18 18 GLY H H 7.723 0.020 1 84 18 18 GLY HA2 H 4.046 0.020 2 85 18 18 GLY HA3 H 4.194 0.020 2 86 18 18 GLY CA C 46.271 0.400 1 87 18 18 GLY N N 106.933 0.400 1 88 19 19 CYS H H 8.244 0.020 1 89 19 19 CYS HA H 4.639 0.020 1 90 19 19 CYS HB2 H 2.171 0.020 2 91 19 19 CYS HB3 H 2.171 0.020 2 92 19 19 CYS CA C 56.387 0.400 1 93 19 19 CYS CB C 28.399 0.400 1 94 19 19 CYS N N 114.893 0.400 1 95 21 21 SER H H 7.689 0.020 1 96 21 21 SER CA C 60.752 0.400 1 97 21 21 SER CB C 62.401 0.400 1 98 21 21 SER N N 115.848 0.400 1 99 22 22 CYS H H 7.860 0.020 1 100 22 22 CYS HA H 4.813 0.020 1 101 22 22 CYS HB2 H 2.913 0.020 2 102 22 22 CYS HB3 H 2.753 0.020 2 103 22 22 CYS CA C 59.582 0.400 1 104 22 22 CYS CB C 28.376 0.400 1 105 22 22 CYS N N 117.271 0.400 1 106 23 23 LEU H H 7.765 0.020 1 107 23 23 LEU HA H 4.112 0.020 1 108 23 23 LEU HB2 H 1.832 0.020 2 109 23 23 LEU HB3 H 1.832 0.020 2 110 23 23 LEU HG H 1.920 0.020 1 111 23 23 LEU HD1 H 0.901 0.020 2 112 23 23 LEU HD2 H 0.901 0.020 2 113 23 23 LEU CA C 59.527 0.400 1 114 23 23 LEU CB C 43.102 0.400 1 115 23 23 LEU N N 122.223 0.400 1 116 24 24 ASP H H 8.878 0.020 1 117 24 24 ASP HA H 4.605 0.020 1 118 24 24 ASP HB2 H 2.481 0.020 2 119 24 24 ASP HB3 H 2.481 0.020 2 120 24 24 ASP CA C 57.227 0.400 1 121 24 24 ASP CB C 39.963 0.400 1 122 24 24 ASP N N 117.190 0.400 1 123 25 25 TYR H H 7.497 0.020 1 124 25 25 TYR HA H 4.137 0.020 1 125 25 25 TYR HB2 H 2.928 0.020 2 126 25 25 TYR HB3 H 2.833 0.020 2 127 25 25 TYR HD1 H 7.300 0.020 1 128 25 25 TYR HD2 H 7.300 0.020 1 129 25 25 TYR HE1 H 6.896 0.020 1 130 25 25 TYR HE2 H 6.896 0.020 1 131 25 25 TYR CA C 61.020 0.400 1 132 25 25 TYR CB C 38.399 0.400 1 133 25 25 TYR N N 116.565 0.400 1 134 26 26 PHE H H 8.034 0.020 1 135 26 26 PHE HA H 4.332 0.020 1 136 26 26 PHE HB2 H 3.236 0.020 2 137 26 26 PHE HB3 H 3.236 0.020 2 138 26 26 PHE HD1 H 7.531 0.020 1 139 26 26 PHE HD2 H 7.531 0.020 1 140 26 26 PHE HE1 H 7.205 0.020 1 141 26 26 PHE HE2 H 7.205 0.020 1 142 26 26 PHE HZ H 7.270 0.020 1 143 26 26 PHE CA C 60.731 0.400 1 144 26 26 PHE CB C 38.753 0.400 1 145 26 26 PHE N N 114.431 0.400 1 146 27 27 THR H H 8.813 0.020 1 147 27 27 THR HA H 3.940 0.020 1 148 27 27 THR HB H 4.270 0.020 1 149 27 27 THR HG2 H 1.276 0.020 1 150 27 27 THR CA C 66.239 0.400 1 151 27 27 THR CB C 68.019 0.400 1 152 27 27 THR N N 115.258 0.400 1 153 28 28 THR H H 8.087 0.020 1 154 28 28 THR HA H 4.153 0.020 1 155 28 28 THR HB H 4.267 0.020 1 156 28 28 THR HG2 H 1.324 0.020 1 157 28 28 THR CA C 65.068 0.400 1 158 28 28 THR CB C 69.253 0.400 1 159 28 28 THR N N 115.127 0.400 1 160 29 29 GLN H H 7.158 0.020 1 161 29 29 GLN HA H 4.535 0.020 1 162 29 29 GLN HB2 H 2.356 0.020 2 163 29 29 GLN HB3 H 1.942 0.020 2 164 29 29 GLN HG2 H 2.490 0.020 2 165 29 29 GLN HG3 H 2.490 0.020 2 166 29 29 GLN CA C 54.444 0.400 1 167 29 29 GLN CB C 28.827 0.400 1 168 29 29 GLN N N 117.582 0.400 1 169 30 30 GLY H H 7.899 0.020 1 170 30 30 GLY HA2 H 3.788 0.020 2 171 30 30 GLY HA3 H 4.146 0.020 2 172 30 30 GLY CA C 45.831 0.400 1 173 30 30 GLY N N 107.106 0.400 1 174 31 31 LEU H H 7.571 0.020 1 175 31 31 LEU HA H 4.527 0.020 1 176 31 31 LEU HB2 H 2.059 0.020 2 177 31 31 LEU HB3 H 2.059 0.020 2 178 31 31 LEU HG H 1.051 0.020 1 179 31 31 LEU HD1 H 1.593 0.020 2 180 31 31 LEU HD2 H 0.857 0.020 2 181 31 31 LEU CA C 53.859 0.400 1 182 31 31 LEU CB C 41.661 0.400 1 183 31 31 LEU N N 122.128 0.400 1 184 32 32 THR H H 9.217 0.020 1 185 32 32 THR HA H 4.519 0.020 1 186 32 32 THR HB H 4.312 0.020 1 187 32 32 THR HG2 H 1.087 0.020 1 188 32 32 THR CA C 61.754 0.400 1 189 32 32 THR CB C 71.245 0.400 1 190 32 32 THR N N 109.962 0.400 1 191 33 33 THR H H 8.410 0.020 1 192 33 33 THR HA H 5.081 0.020 1 193 33 33 THR HB H 4.244 0.020 1 194 33 33 THR HG2 H 1.186 0.020 1 195 33 33 THR CA C 59.845 0.400 1 196 33 33 THR CB C 72.728 0.400 1 197 33 33 THR N N 116.291 0.400 1 198 34 34 ILE H H 8.380 0.020 1 199 34 34 ILE HA H 3.182 0.020 1 200 34 34 ILE HB H 0.817 0.020 1 201 34 34 ILE HG12 H 2.849 0.020 2 202 34 34 ILE HG13 H 0.492 0.020 2 203 34 34 ILE HG2 H -0.115 0.020 1 204 34 34 ILE HD1 H -0.260 0.020 1 205 34 34 ILE CA C 62.860 0.400 1 206 34 34 ILE CB C 38.043 0.400 1 207 34 34 ILE N N 119.031 0.400 1 208 35 35 TYR H H 6.999 0.020 1 209 35 35 TYR HA H 4.224 0.020 1 210 35 35 TYR HB2 H 3.161 0.020 2 211 35 35 TYR HB3 H 2.804 0.020 2 212 35 35 TYR HD1 H 7.149 0.020 1 213 35 35 TYR HD2 H 7.149 0.020 1 214 35 35 TYR HE1 H 6.874 0.020 1 215 35 35 TYR HE2 H 6.874 0.020 1 216 35 35 TYR CA C 59.739 0.400 1 217 35 35 TYR CB C 37.443 0.400 1 218 35 35 TYR N N 117.284 0.400 1 219 36 36 GLN H H 7.320 0.020 1 220 36 36 GLN HA H 4.171 0.020 1 221 36 36 GLN HB2 H 2.363 0.020 2 222 36 36 GLN HB3 H 2.363 0.020 2 223 36 36 GLN HG2 H 2.477 0.020 2 224 36 36 GLN HG3 H 2.189 0.020 2 225 36 36 GLN CA C 57.915 0.400 1 226 36 36 GLN CB C 31.508 0.400 1 227 36 36 GLN N N 114.487 0.400 1 228 37 37 ILE H H 7.111 0.020 1 229 37 37 ILE HA H 4.149 0.020 1 230 37 37 ILE HB H 1.564 0.020 1 231 37 37 ILE HG12 H 0.970 0.020 2 232 37 37 ILE HG13 H 0.852 0.020 2 233 37 37 ILE HG2 H 0.545 0.020 1 234 37 37 ILE HD1 H 0.421 0.020 1 235 37 37 ILE CA C 60.188 0.400 1 236 37 37 ILE CB C 39.234 0.400 1 237 37 37 ILE N N 107.441 0.400 1 238 38 38 GLU H H 7.176 0.020 1 239 38 38 GLU HA H 3.891 0.020 1 240 38 38 GLU HB2 H 2.098 0.020 2 241 38 38 GLU HB3 H 1.919 0.020 2 242 38 38 GLU HG2 H 2.349 0.020 2 243 38 38 GLU HG3 H 2.349 0.020 2 244 38 38 GLU CA C 58.794 0.400 1 245 38 38 GLU CB C 29.402 0.400 1 246 38 38 GLU N N 120.002 0.400 1 247 39 39 HIS H H 8.406 0.020 1 248 39 39 HIS HA H 4.814 0.020 1 249 39 39 HIS HB2 H 3.189 0.020 2 250 39 39 HIS HB3 H 3.189 0.020 2 251 39 39 HIS HD2 H 7.114 0.020 1 252 39 39 HIS HE1 H 7.429 0.020 1 253 39 39 HIS CA C 55.825 0.400 1 254 39 39 HIS CB C 30.234 0.400 1 255 39 39 HIS N N 115.724 0.400 1 256 40 40 TYR H H 7.879 0.020 1 257 40 40 TYR HA H 4.662 0.020 1 258 40 40 TYR HB2 H 3.603 0.020 2 259 40 40 TYR HB3 H 2.999 0.020 2 260 40 40 TYR HD1 H 6.646 0.020 1 261 40 40 TYR HD2 H 6.646 0.020 1 262 40 40 TYR HE1 H 6.787 0.020 1 263 40 40 TYR HE2 H 6.787 0.020 1 264 40 40 TYR CA C 57.750 0.400 1 265 40 40 TYR CB C 37.860 0.400 1 266 40 40 TYR N N 124.363 0.400 1 267 41 41 SER H H 9.536 0.020 1 268 41 41 SER HA H 4.988 0.020 1 269 41 41 SER HB2 H 4.328 0.020 2 270 41 41 SER HB3 H 4.064 0.020 2 271 41 41 SER CA C 56.003 0.400 1 272 41 41 SER CB C 67.100 0.400 1 273 41 41 SER N N 117.050 0.400 1 274 42 42 MET H H 8.328 0.020 1 275 42 42 MET HA H 3.921 0.020 1 276 42 42 MET HB2 H 1.404 0.020 2 277 42 42 MET HB3 H 1.404 0.020 2 278 42 42 MET HG2 H 1.678 0.020 2 279 42 42 MET HG3 H 1.678 0.020 2 280 42 42 MET CA C 58.350 0.400 1 281 42 42 MET CB C 30.910 0.400 1 282 42 42 MET N N 119.123 0.400 1 283 43 43 ASP H H 7.979 0.020 1 284 43 43 ASP HA H 4.321 0.020 1 285 43 43 ASP HB2 H 2.561 0.020 2 286 43 43 ASP HB3 H 2.409 0.020 2 287 43 43 ASP CA C 57.221 0.400 1 288 43 43 ASP CB C 40.237 0.400 1 289 43 43 ASP N N 119.073 0.400 1 290 44 44 ASP H H 7.583 0.020 1 291 44 44 ASP HA H 4.188 0.020 1 292 44 44 ASP HB2 H 2.594 0.020 2 293 44 44 ASP HB3 H 1.701 0.020 2 294 44 44 ASP CA C 57.489 0.400 1 295 44 44 ASP CB C 40.480 0.400 1 296 44 44 ASP N N 121.170 0.400 1 297 45 45 LEU H H 7.638 0.020 1 298 45 45 LEU HA H 4.071 0.020 1 299 45 45 LEU HB2 H 2.192 0.020 2 300 45 45 LEU HB3 H 2.192 0.020 2 301 45 45 LEU HD1 H 1.237 0.020 2 302 45 45 LEU HD2 H 1.237 0.020 2 303 45 45 LEU CA C 57.564 0.400 1 304 45 45 LEU CB C 41.270 0.400 1 305 45 45 LEU N N 118.318 0.400 1 306 46 46 ALA H H 8.123 0.020 1 307 46 46 ALA HA H 3.941 0.020 1 308 46 46 ALA HB H 1.480 0.020 1 309 46 46 ALA CA C 55.403 0.400 1 310 46 46 ALA CB C 17.831 0.400 1 311 46 46 ALA N N 121.611 0.400 1 312 47 47 SER H H 8.084 0.020 1 313 47 47 SER HA H 4.216 0.020 1 314 47 47 SER HB2 H 3.974 0.020 2 315 47 47 SER HB3 H 3.974 0.020 2 316 47 47 SER CA C 61.325 0.400 1 317 47 47 SER CB C 62.814 0.400 1 318 47 47 SER N N 116.468 0.400 1 319 48 48 LEU H H 7.120 0.020 1 320 48 48 LEU HA H 4.225 0.020 1 321 48 48 LEU HB2 H 1.720 0.020 2 322 48 48 LEU HB3 H 1.720 0.020 2 323 48 48 LEU HG H 1.383 0.020 1 324 48 48 LEU HD1 H 0.672 0.020 2 325 48 48 LEU HD2 H 0.567 0.020 2 326 48 48 LEU CA C 54.966 0.400 1 327 48 48 LEU CB C 43.119 0.400 1 328 48 48 LEU N N 120.360 0.400 1 329 49 49 LYS H H 7.807 0.020 1 330 49 49 LYS HA H 3.668 0.020 1 331 49 49 LYS HB2 H 2.240 0.020 2 332 49 49 LYS HB3 H 2.240 0.020 2 333 49 49 LYS HG2 H 1.317 0.020 2 334 49 49 LYS HG3 H 1.317 0.020 2 335 49 49 LYS HD2 H 1.889 0.020 2 336 49 49 LYS HD3 H 1.889 0.020 2 337 49 49 LYS N N 111.529 0.400 1 338 50 50 ILE H H 6.885 0.020 1 339 50 50 ILE HA H 3.452 0.020 1 340 50 50 ILE HB H 1.493 0.020 1 341 50 50 ILE HG12 H 1.218 0.020 2 342 50 50 ILE HG13 H 1.218 0.020 2 343 50 50 ILE HG2 H 0.957 0.020 1 344 50 50 ILE HD1 H 0.732 0.020 1 345 50 50 ILE N N 117.300 0.400 1 346 51 51 PRO HA H 4.777 0.020 1 347 51 51 PRO HD2 H 3.561 0.020 2 348 51 51 PRO HD3 H 3.561 0.020 2 349 51 51 PRO CA C 63.859 0.400 1 350 51 51 PRO CB C 32.689 0.400 1 351 52 52 GLU H H 9.051 0.020 1 352 52 52 GLU HA H 4.336 0.020 1 353 52 52 GLU HB2 H 2.020 0.020 2 354 52 52 GLU HB3 H 2.020 0.020 2 355 52 52 GLU HG2 H 2.539 0.020 2 356 52 52 GLU HG3 H 2.265 0.020 2 357 52 52 GLU N N 124.926 0.400 1 358 53 53 GLN H H 9.228 0.020 1 359 53 53 GLN HA H 4.109 0.020 1 360 53 53 GLN HB2 H 1.836 0.020 2 361 53 53 GLN HB3 H 1.621 0.020 2 362 53 53 GLN HG2 H 1.985 0.020 2 363 53 53 GLN HG3 H 1.985 0.020 2 364 53 53 GLN CA C 58.326 0.400 1 365 53 53 GLN CB C 27.418 0.400 1 366 53 53 GLN N N 116.404 0.400 1 367 54 54 PHE H H 7.536 0.020 1 368 54 54 PHE HA H 4.837 0.020 1 369 54 54 PHE HB2 H 3.394 0.020 2 370 54 54 PHE HB3 H 2.542 0.020 2 371 54 54 PHE HD1 H 7.083 0.020 1 372 54 54 PHE HD2 H 7.083 0.020 1 373 54 54 PHE HE1 H 7.370 0.020 1 374 54 54 PHE HE2 H 7.370 0.020 1 375 54 54 PHE HZ H 7.304 0.020 1 376 54 54 PHE CA C 58.014 0.400 1 377 54 54 PHE CB C 41.301 0.400 1 378 54 54 PHE N N 116.653 0.400 1 379 55 55 ARG H H 7.686 0.020 1 380 55 55 ARG HA H 3.760 0.020 1 381 55 55 ARG HB2 H 1.863 0.020 2 382 55 55 ARG HB3 H 1.863 0.020 2 383 55 55 ARG HG2 H 1.316 0.020 2 384 55 55 ARG HG3 H 1.316 0.020 2 385 55 55 ARG HD2 H 3.127 0.020 2 386 55 55 ARG HD3 H 3.127 0.020 2 387 55 55 ARG CA C 61.667 0.400 1 388 55 55 ARG CB C 30.680 0.400 1 389 55 55 ARG N N 118.613 0.400 1 390 56 56 HIS H H 8.492 0.020 1 391 56 56 HIS HA H 4.415 0.020 1 392 56 56 HIS HB2 H 3.149 0.020 2 393 56 56 HIS HB3 H 3.149 0.020 2 394 56 56 HIS HD2 H 7.104 0.020 1 395 56 56 HIS CA C 60.882 0.400 1 396 56 56 HIS CB C 30.286 0.400 1 397 56 56 HIS N N 116.902 0.400 1 398 57 57 ALA H H 7.982 0.020 1 399 57 57 ALA HA H 4.106 0.020 1 400 57 57 ALA HB H 1.493 0.020 1 401 57 57 ALA CA C 55.073 0.400 1 402 57 57 ALA CB C 18.228 0.400 1 403 57 57 ALA N N 121.204 0.400 1 404 58 58 ILE H H 7.969 0.020 1 405 58 58 ILE HA H 3.494 0.020 1 406 58 58 ILE HB H 1.834 0.020 1 407 58 58 ILE HG12 H 0.720 0.020 2 408 58 58 ILE HG13 H 0.391 0.020 2 409 58 58 ILE HG2 H 0.990 0.020 1 410 58 58 ILE HD1 H 1.235 0.020 1 411 58 58 ILE CA C 65.714 0.400 1 412 58 58 ILE CB C 38.659 0.400 1 413 58 58 ILE N N 118.169 0.400 1 414 59 59 TRP H H 8.494 0.020 1 415 59 59 TRP HA H 4.349 0.020 1 416 59 59 TRP HB2 H 3.423 0.020 2 417 59 59 TRP HB3 H 3.255 0.020 2 418 59 59 TRP HD1 H 7.154 0.020 1 419 59 59 TRP HE1 H 10.238 0.020 1 420 59 59 TRP HE3 H 7.438 0.020 1 421 59 59 TRP HZ2 H 7.519 0.020 1 422 59 59 TRP HZ3 H 7.261 0.020 1 423 59 59 TRP HH2 H 7.514 0.020 1 424 59 59 TRP CA C 61.314 0.400 1 425 59 59 TRP CB C 29.720 0.400 1 426 59 59 TRP N N 120.818 0.400 1 427 59 59 TRP NE1 N 129.340 0.400 1 428 60 60 LYS H H 8.637 0.020 1 429 60 60 LYS HA H 3.541 0.020 1 430 60 60 LYS HB2 H 1.812 0.020 2 431 60 60 LYS HB3 H 1.728 0.020 2 432 60 60 LYS HG2 H 1.397 0.020 2 433 60 60 LYS HG3 H 1.397 0.020 2 434 60 60 LYS CA C 58.771 0.400 1 435 60 60 LYS CB C 31.777 0.400 1 436 60 60 LYS N N 117.082 0.400 1 437 61 61 GLY H H 7.890 0.020 1 438 61 61 GLY HA2 H 3.733 0.020 2 439 61 61 GLY HA3 H 4.022 0.020 2 440 61 61 GLY CA C 47.552 0.400 1 441 61 61 GLY N N 106.174 0.400 1 442 62 62 ILE H H 8.678 0.020 1 443 62 62 ILE HA H 3.571 0.020 1 444 62 62 ILE HB H 2.094 0.020 1 445 62 62 ILE HG12 H 0.771 0.020 2 446 62 62 ILE HG13 H 0.771 0.020 2 447 62 62 ILE HG2 H 0.987 0.020 1 448 62 62 ILE CA C 66.395 0.400 1 449 62 62 ILE CB C 37.992 0.400 1 450 62 62 ILE N N 125.431 0.400 1 451 63 63 LEU H H 8.161 0.020 1 452 63 63 LEU HA H 3.719 0.020 1 453 63 63 LEU HB2 H 1.288 0.020 2 454 63 63 LEU HB3 H 1.288 0.020 2 455 63 63 LEU HG H 0.998 0.020 1 456 63 63 LEU HD1 H 0.522 0.020 2 457 63 63 LEU HD2 H 0.302 0.020 2 458 63 63 LEU CA C 58.299 0.400 1 459 63 63 LEU CB C 41.222 0.400 1 460 63 63 LEU N N 121.737 0.400 1 461 64 64 ASP H H 8.417 0.020 1 462 64 64 ASP HA H 4.335 0.020 1 463 64 64 ASP HB2 H 2.780 0.020 2 464 64 64 ASP HB3 H 2.630 0.020 2 465 64 64 ASP CA C 56.910 0.400 1 466 64 64 ASP CB C 40.369 0.400 1 467 64 64 ASP N N 118.909 0.400 1 468 65 65 HIS H H 7.899 0.020 1 469 65 65 HIS HA H 4.250 0.020 1 470 65 65 HIS HB2 H 3.310 0.020 2 471 65 65 HIS HB3 H 3.084 0.020 2 472 65 65 HIS HD2 H 6.753 0.020 1 473 65 65 HIS CA C 59.801 0.400 1 474 65 65 HIS CB C 30.343 0.400 1 475 65 65 HIS N N 120.742 0.400 1 476 66 66 ARG H H 8.217 0.020 1 477 66 66 ARG HA H 3.950 0.020 1 478 66 66 ARG HB2 H 1.905 0.020 2 479 66 66 ARG HB3 H 1.905 0.020 2 480 66 66 ARG HG2 H 1.721 0.020 2 481 66 66 ARG HG3 H 1.721 0.020 2 482 66 66 ARG HD2 H 3.184 0.020 2 483 66 66 ARG HD3 H 3.184 0.020 2 484 66 66 ARG CA C 58.235 0.400 1 485 66 66 ARG CB C 30.628 0.400 1 486 66 66 ARG N N 118.211 0.400 1 487 67 67 GLN H H 7.737 0.020 1 488 67 67 GLN HA H 4.161 0.020 1 489 67 67 GLN HB2 H 2.070 0.020 2 490 67 67 GLN HB3 H 2.070 0.020 2 491 67 67 GLN HG2 H 2.426 0.020 2 492 67 67 GLN HG3 H 2.426 0.020 2 493 67 67 GLN CA C 56.578 0.400 1 494 67 67 GLN CB C 28.876 0.400 1 495 67 67 GLN N N 116.742 0.400 1 496 68 68 LEU H H 7.668 0.020 1 497 68 68 LEU HA H 4.204 0.020 1 498 68 68 LEU HB2 H 1.583 0.020 2 499 68 68 LEU HB3 H 1.583 0.020 2 500 68 68 LEU HG H 1.409 0.020 1 501 68 68 LEU HD1 H 0.804 0.020 2 502 68 68 LEU HD2 H 0.804 0.020 2 503 68 68 LEU CA C 55.452 0.400 1 504 68 68 LEU CB C 42.201 0.400 1 505 68 68 LEU N N 120.378 0.400 1 506 69 69 HIS H H 7.878 0.020 1 507 69 69 HIS HA H 4.691 0.020 1 508 69 69 HIS HB2 H 3.205 0.020 2 509 69 69 HIS HB3 H 3.065 0.020 2 510 69 69 HIS CA C 55.374 0.400 1 511 69 69 HIS CB C 30.322 0.400 1 512 69 69 HIS N N 118.059 0.400 1 513 70 70 ASP H H 8.094 0.020 1 514 70 70 ASP HA H 4.419 0.020 1 515 70 70 ASP HB2 H 2.679 0.020 2 516 70 70 ASP HB3 H 2.587 0.020 2 517 70 70 ASP CA C 56.008 0.400 1 518 70 70 ASP CB C 42.040 0.400 1 519 70 70 ASP N N 126.843 0.400 1 stop_ save_