data_50130 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments of Tau fragment (225-324) with P301L mutation ; _BMRB_accession_number 50130 _BMRB_flat_file_name bmr50130.str _Entry_type original _Submission_date 2019-12-15 _Accession_date 2019-12-15 _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 Kawasaki Ryosuke . . 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" 424 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50129 'Tau fragment (225-325), wild type' stop_ _Original_release_date 2019-12-16 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Impact of the Hereditary P301L Mutation on the Correlated Conformational Dynamics of Human Tau Protein Revealed by the Paramagnetic Relaxation Enhancement NMR Experiments ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32486218 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kawasaki Ryosuke . . 2 Tate Shin-Ichi I. . stop_ _Journal_abbreviation 'Int. J. Mol. Sci.' _Journal_name_full 'International journal of molecular sciences' _Journal_volume 21 _Journal_issue 11 _Journal_ISSN 1422-0067 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'P301L TauF4d fragment' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'P301L TauF4d fragment' $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSHMKVAVVRTPPKSPSSAK SRLQTAPVPMPDLKNVKSKI GSTENLKHQPGGGKVQIINK KLDLSNVQSKCGSKDNIKHV LGGGSVQIVYKPVDLSKVTS KCGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LYS 6 VAL 7 ALA 8 VAL 9 VAL 10 ARG 11 THR 12 PRO 13 PRO 14 LYS 15 SER 16 PRO 17 SER 18 SER 19 ALA 20 LYS 21 SER 22 ARG 23 LEU 24 GLN 25 THR 26 ALA 27 PRO 28 VAL 29 PRO 30 MET 31 PRO 32 ASP 33 LEU 34 LYS 35 ASN 36 VAL 37 LYS 38 SER 39 LYS 40 ILE 41 GLY 42 SER 43 THR 44 GLU 45 ASN 46 LEU 47 LYS 48 HIS 49 GLN 50 PRO 51 GLY 52 GLY 53 GLY 54 LYS 55 VAL 56 GLN 57 ILE 58 ILE 59 ASN 60 LYS 61 LYS 62 LEU 63 ASP 64 LEU 65 SER 66 ASN 67 VAL 68 GLN 69 SER 70 LYS 71 CYS 72 GLY 73 SER 74 LYS 75 ASP 76 ASN 77 ILE 78 LYS 79 HIS 80 VAL 81 LEU 82 GLY 83 GLY 84 GLY 85 SER 86 VAL 87 GLN 88 ILE 89 VAL 90 TYR 91 LYS 92 PRO 93 VAL 94 ASP 95 LEU 96 SER 97 LYS 98 VAL 99 THR 100 SER 101 LYS 102 CYS 103 GLY 104 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C 15N P301L TauF4d fragment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' TRIS 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'MagRO module' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Avance II' 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NNH' _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 pH 6.8 . pH pressure 1 . atm temperature 285 . 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 water C 13 'water proton' ppm 4.931 internal direct . . . 0.251449530 water H 1 'water proton' ppm 4.931 internal direct . . . 1 water N 15 'water proton' ppm 4.931 internal direct . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D (H)CC(CO)NNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'P301L TauF4d fragment' _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 3 3 HIS C C 177.104 0.300 1 2 3 3 HIS CA C 54.988 0.300 1 3 3 3 HIS CB C 31.605 0.300 1 4 4 4 MET H H 8.398 0.030 1 5 4 4 MET C C 175.742 0.300 1 6 4 4 MET CA C 54.799 0.300 1 7 4 4 MET CB C 32.683 0.300 1 8 4 4 MET CG C 31.460 0.300 1 9 4 4 MET N N 120.848 0.300 1 10 5 5 LYS H H 8.384 0.030 1 11 5 5 LYS C C 176.437 0.300 1 12 5 5 LYS CA C 56.352 0.300 1 13 5 5 LYS CB C 32.867 0.300 1 14 5 5 LYS CG C 24.684 0.300 1 15 5 5 LYS CD C 29.013 0.300 1 16 5 5 LYS CE C 42.189 0.300 1 17 5 5 LYS N N 122.850 0.300 1 18 6 6 VAL H H 8.234 0.030 1 19 6 6 VAL C C 175.730 0.300 1 20 6 6 VAL CA C 62.187 0.300 1 21 6 6 VAL CB C 32.966 0.300 1 22 6 6 VAL CG1 C 20.731 0.300 1 23 6 6 VAL CG2 C 20.731 0.300 1 24 6 6 VAL N N 122.391 0.300 1 25 7 7 ALA H H 8.493 0.030 1 26 7 7 ALA C C 177.473 0.300 1 27 7 7 ALA CA C 52.306 0.300 1 28 7 7 ALA CB C 19.084 0.300 1 29 7 7 ALA N N 128.945 0.300 1 30 8 8 VAL H H 8.270 0.030 1 31 8 8 VAL C C 176.112 0.300 1 32 8 8 VAL CA C 62.281 0.300 1 33 8 8 VAL CB C 32.825 0.300 1 34 8 8 VAL CG1 C 20.920 0.300 1 35 8 8 VAL CG2 C 20.920 0.300 1 36 8 8 VAL N N 121.295 0.300 1 37 9 9 VAL H H 8.429 0.030 1 38 9 9 VAL C C 175.980 0.300 1 39 9 9 VAL CA C 62.281 0.300 1 40 9 9 VAL CB C 32.778 0.300 1 41 9 9 VAL CG1 C 20.825 0.300 1 42 9 9 VAL CG2 C 20.825 0.300 1 43 9 9 VAL N N 126.314 0.300 1 44 10 10 ARG H H 8.633 0.030 1 45 10 10 ARG C C 176.076 0.300 1 46 10 10 ARG CA C 55.929 0.300 1 47 10 10 ARG CB C 30.801 0.300 1 48 10 10 ARG CG C 27.131 0.300 1 49 10 10 ARG CD C 43.318 0.300 1 50 10 10 ARG N N 126.650 0.300 1 51 11 11 THR H H 8.379 0.030 1 52 11 11 THR C C 172.327 0.300 1 53 11 11 THR CA C 60.070 0.300 1 54 11 11 THR CB C 69.669 0.300 1 55 11 11 THR N N 119.437 0.300 1 56 12 12 PRO N N 140.739 0.300 1 57 13 13 PRO C C 176.801 0.300 1 58 13 13 PRO CA C 62.893 0.300 1 59 13 13 PRO CB C 31.931 0.300 1 60 13 13 PRO CG C 27.225 0.300 1 61 13 13 PRO CD C 50.659 0.300 1 62 13 13 PRO N N 135.766 0.300 1 63 14 14 LYS H H 8.516 0.030 1 64 14 14 LYS C C 176.649 0.300 1 65 14 14 LYS CA C 56.164 0.300 1 66 14 14 LYS CB C 33.154 0.300 1 67 14 14 LYS CG C 24.778 0.300 1 68 14 14 LYS CD C 28.919 0.300 1 69 14 14 LYS CE C 42.095 0.300 1 70 14 14 LYS N N 122.011 0.300 1 71 15 15 SER H H 8.534 0.030 1 72 15 15 SER C C 172.871 0.300 1 73 15 15 SER CA C 56.211 0.300 1 74 15 15 SER CB C 63.364 0.300 1 75 15 15 SER N N 119.164 0.300 1 76 16 16 PRO C C 177.193 0.300 1 77 16 16 PRO CA C 63.364 0.300 1 78 16 16 PRO CB C 32.025 0.300 1 79 16 16 PRO CG C 27.225 0.300 1 80 16 16 PRO CD C 50.847 0.300 1 81 16 16 PRO N N 138.216 0.300 1 82 17 17 SER H H 8.505 0.030 1 83 17 17 SER C C 174.883 0.300 1 84 17 17 SER CA C 58.517 0.300 1 85 17 17 SER CB C 62.507 0.300 1 86 17 17 SER N N 116.171 0.300 1 87 18 18 SER H H 8.419 0.030 1 88 18 18 SER C C 174.510 0.300 1 89 18 18 SER CA C 58.517 0.300 1 90 18 18 SER CB C 63.881 0.300 1 91 18 18 SER N N 118.345 0.300 1 92 19 19 ALA H H 8.375 0.030 1 93 19 19 ALA C C 178.101 0.300 1 94 19 19 ALA CA C 53.011 0.300 1 95 19 19 ALA CB C 18.943 0.300 1 96 19 19 ALA N N 126.109 0.300 1 97 20 20 LYS H H 8.317 0.030 1 98 20 20 LYS C C 177.007 0.300 1 99 20 20 LYS CA C 56.682 0.300 1 100 20 20 LYS CB C 32.778 0.300 1 101 20 20 LYS CG C 24.778 0.300 1 102 20 20 LYS CD C 29.013 0.300 1 103 20 20 LYS CE C 42.095 0.300 1 104 20 20 LYS N N 120.359 0.300 1 105 21 21 SER H H 8.302 0.030 1 106 21 21 SER C C 174.711 0.300 1 107 21 21 SER CA C 58.517 0.300 1 108 21 21 SER CB C 63.881 0.300 1 109 21 21 SER N N 116.936 0.300 1 110 22 22 ARG H H 8.418 0.030 1 111 22 22 ARG C C 176.312 0.300 1 112 22 22 ARG CA C 56.305 0.300 1 113 22 22 ARG CB C 30.613 0.300 1 114 22 22 ARG CG C 27.037 0.300 1 115 22 22 ARG CD C 43.318 0.300 1 116 22 22 ARG N N 123.207 0.300 1 117 23 23 LEU H H 8.254 0.030 1 118 23 23 LEU C C 177.373 0.300 1 119 23 23 LEU CA C 55.223 0.300 1 120 23 23 LEU CB C 42.236 0.300 1 121 23 23 LEU CG C 26.943 0.300 1 122 23 23 LEU CD1 C 24.778 0.300 2 123 23 23 LEU CD2 C 23.272 0.300 2 124 23 23 LEU N N 123.102 0.300 1 125 24 24 GLN H H 8.472 0.030 1 126 24 24 GLN C C 176.004 0.300 1 127 24 24 GLN CA C 55.835 0.300 1 128 24 24 GLN CB C 29.437 0.300 1 129 24 24 GLN CG C 33.719 0.300 1 130 24 24 GLN N N 121.869 0.300 1 131 25 25 THR H H 8.215 0.030 1 132 25 25 THR C C 173.913 0.300 1 133 25 25 THR CA C 61.576 0.300 1 134 25 25 THR CB C 69.998 0.300 1 135 25 25 THR CG2 C 21.767 0.300 1 136 25 25 THR N N 116.190 0.300 1 137 26 26 ALA H H 8.408 0.030 1 138 26 26 ALA C C 175.401 0.300 1 139 26 26 ALA CA C 50.565 0.300 1 140 26 26 ALA CB C 18.002 0.300 1 141 26 26 ALA N N 128.258 0.300 1 142 27 27 PRO C C 176.691 0.300 1 143 27 27 PRO CA C 62.705 0.300 1 144 27 27 PRO CB C 31.931 0.300 1 145 27 27 PRO CG C 27.225 0.300 1 146 27 27 PRO CD C 50.565 0.300 1 147 27 27 PRO N N 135.693 0.300 1 148 28 28 VAL H H 8.351 0.030 1 149 28 28 VAL C C 174.628 0.300 1 150 28 28 VAL CA C 59.976 0.300 1 151 28 28 VAL CB C 32.495 0.300 1 152 28 28 VAL N N 122.530 0.300 1 153 29 29 PRO C C 176.619 0.300 1 154 29 29 PRO CA C 62.987 0.300 1 155 29 29 PRO CB C 32.119 0.300 1 156 29 29 PRO CG C 27.225 0.300 1 157 29 29 PRO CD C 51.129 0.300 1 158 29 29 PRO N N 139.580 0.300 1 159 30 30 MET H H 8.532 0.030 1 160 30 30 MET C C 174.549 0.300 1 161 30 30 MET CA C 53.200 0.300 1 162 30 30 MET CB C 32.401 0.300 1 163 30 30 MET N N 122.324 0.300 1 164 31 31 PRO C C 176.316 0.300 1 165 31 31 PRO CA C 63.269 0.300 1 166 31 31 PRO CB C 32.025 0.300 1 167 31 31 PRO CG C 27.413 0.300 1 168 31 31 PRO CD C 50.659 0.300 1 169 31 31 PRO N N 137.084 0.300 1 170 32 32 ASP H H 8.515 0.030 1 171 32 32 ASP C C 176.614 0.300 1 172 32 32 ASP CA C 53.952 0.300 1 173 32 32 ASP CB C 40.918 0.300 1 174 32 32 ASP N N 120.906 0.300 1 175 33 33 LEU H H 8.373 0.030 1 176 33 33 LEU C C 177.875 0.300 1 177 33 33 LEU CA C 55.458 0.300 1 178 33 33 LEU CB C 41.812 0.300 1 179 33 33 LEU CG C 26.849 0.300 1 180 33 33 LEU CD1 C 25.060 0.300 2 181 33 33 LEU CD2 C 23.084 0.300 2 182 33 33 LEU N N 124.017 0.300 1 183 34 34 LYS H H 8.364 0.030 1 184 34 34 LYS C C 176.633 0.300 1 185 34 34 LYS CA C 56.964 0.300 1 186 34 34 LYS CB C 32.589 0.300 1 187 34 34 LYS CG C 24.684 0.300 1 188 34 34 LYS CD C 28.825 0.300 1 189 34 34 LYS CE C 42.095 0.300 1 190 34 34 LYS N N 120.536 0.300 1 191 35 35 ASN H H 8.323 0.030 1 192 35 35 ASN C C 175.184 0.300 1 193 35 35 ASN CA C 53.247 0.300 1 194 35 35 ASN CB C 38.895 0.300 1 195 35 35 ASN N N 118.711 0.300 1 196 36 36 VAL H H 8.043 0.030 1 197 36 36 VAL C C 176.389 0.300 1 198 36 36 VAL CA C 62.752 0.300 1 199 36 36 VAL CB C 32.636 0.300 1 200 36 36 VAL CG1 C 20.825 0.300 1 201 36 36 VAL CG2 C 20.825 0.300 1 202 36 36 VAL N N 120.676 0.300 1 203 37 37 LYS H H 8.500 0.030 1 204 37 37 LYS C C 176.757 0.300 1 205 37 37 LYS CA C 56.399 0.300 1 206 37 37 LYS CB C 32.825 0.300 1 207 37 37 LYS CG C 24.778 0.300 1 208 37 37 LYS CD C 29.013 0.300 1 209 37 37 LYS CE C 42.189 0.300 1 210 37 37 LYS N N 125.201 0.300 1 211 38 38 SER H H 8.338 0.030 1 212 38 38 SER C C 174.530 0.300 1 213 38 38 SER CA C 58.376 0.300 1 214 38 38 SER CB C 63.928 0.300 1 215 38 38 SER N N 117.315 0.300 1 216 39 39 LYS H H 8.486 0.030 1 217 39 39 LYS C C 176.695 0.300 1 218 39 39 LYS CA C 56.352 0.300 1 219 39 39 LYS CB C 32.966 0.300 1 220 39 39 LYS CG C 24.590 0.300 1 221 39 39 LYS CD C 29.013 0.300 1 222 39 39 LYS CE C 42.189 0.300 1 223 39 39 LYS N N 123.794 0.300 1 224 40 40 ILE H H 8.264 0.030 1 225 40 40 ILE C C 176.888 0.300 1 226 40 40 ILE CA C 61.575 0.300 1 227 40 40 ILE CB C 38.424 0.300 1 228 40 40 ILE CG1 C 27.413 0.300 1 229 40 40 ILE CG2 C 17.249 0.300 1 230 40 40 ILE CD1 C 12.826 0.300 1 231 40 40 ILE N N 122.595 0.300 1 232 41 41 GLY H H 8.631 0.030 1 233 41 41 GLY C C 174.181 0.300 1 234 41 41 GLY CA C 45.294 0.300 1 235 41 41 GLY N N 113.726 0.300 1 236 42 42 SER H H 8.305 0.030 1 237 42 42 SER C C 175.322 0.300 1 238 42 42 SER CA C 58.376 0.300 1 239 42 42 SER CB C 64.022 0.300 1 240 42 42 SER N N 115.760 0.300 1 241 43 43 THR H H 8.419 0.030 1 242 43 43 THR C C 174.947 0.300 1 243 43 43 THR CA C 62.187 0.300 1 244 43 43 THR CB C 69.481 0.300 1 245 43 43 THR CG2 C 21.578 0.300 1 246 43 43 THR N N 115.973 0.300 1 247 44 44 GLU H H 8.464 0.030 1 248 44 44 GLU C C 176.276 0.300 1 249 44 44 GLU CA C 56.964 0.300 1 250 44 44 GLU CB C 30.142 0.300 1 251 44 44 GLU CG C 36.071 0.300 1 252 44 44 GLU N N 123.153 0.300 1 253 45 45 ASN H H 8.522 0.030 1 254 45 45 ASN C C 175.329 0.300 1 255 45 45 ASN CA C 53.388 0.300 1 256 45 45 ASN CB C 38.659 0.300 1 257 45 45 ASN N N 119.531 0.300 1 258 46 46 LEU H H 8.226 0.030 1 259 46 46 LEU C C 177.517 0.300 1 260 46 46 LEU CA C 55.505 0.300 1 261 46 46 LEU CB C 42.151 0.300 1 262 46 46 LEU CG C 26.943 0.300 1 263 46 46 LEU CD1 C 25.060 0.300 2 264 46 46 LEU CD2 C 23.178 0.300 2 265 46 46 LEU N N 122.469 0.300 1 266 47 47 LYS H H 8.241 0.030 1 267 47 47 LYS C C 176.334 0.300 1 268 47 47 LYS CA C 56.493 0.300 1 269 47 47 LYS CB C 32.778 0.300 1 270 47 47 LYS CG C 24.684 0.300 1 271 47 47 LYS CD C 29.013 0.300 1 272 47 47 LYS CE C 42.189 0.300 1 273 47 47 LYS N N 121.263 0.300 1 274 48 48 HIS H H 8.221 0.030 1 275 48 48 HIS C C 175.115 0.300 1 276 48 48 HIS CA C 56.164 0.300 1 277 48 48 HIS CB C 30.895 0.300 1 278 48 48 HIS N N 120.412 0.300 1 279 49 49 GLN H H 8.363 0.030 1 280 49 49 GLN C C 173.855 0.300 1 281 49 49 GLN CA C 53.388 0.300 1 282 49 49 GLN CB C 28.919 0.300 1 283 49 49 GLN N N 123.285 0.300 1 284 50 50 PRO C C 177.764 0.300 1 285 50 50 PRO CA C 63.458 0.300 1 286 50 50 PRO CB C 31.931 0.300 1 287 50 50 PRO CG C 27.413 0.300 1 288 50 50 PRO CD C 50.753 0.300 1 289 50 50 PRO N N 137.684 0.300 1 290 51 51 GLY H H 8.710 0.030 1 291 51 51 GLY C C 175.019 0.300 1 292 51 51 GLY CA C 45.577 0.300 1 293 51 51 GLY N N 110.290 0.300 1 294 52 52 GLY H H 8.409 0.030 1 295 52 52 GLY C C 174.810 0.300 1 296 52 52 GLY CA C 45.435 0.300 1 297 52 52 GLY N N 108.866 0.300 1 298 53 53 GLY H H 8.399 0.030 1 299 53 53 GLY C C 174.037 0.300 1 300 53 53 GLY CA C 45.153 0.300 1 301 53 53 GLY N N 108.756 0.300 1 302 54 54 LYS H H 8.230 0.030 1 303 54 54 LYS C C 176.718 0.300 1 304 54 54 LYS CA C 56.258 0.300 1 305 54 54 LYS CB C 33.107 0.300 1 306 54 54 LYS CG C 24.778 0.300 1 307 54 54 LYS CD C 29.013 0.300 1 308 54 54 LYS CE C 42.095 0.300 1 309 54 54 LYS N N 120.939 0.300 1 310 55 55 VAL H H 8.274 0.030 1 311 55 55 VAL C C 175.996 0.300 1 312 55 55 VAL CA C 62.422 0.300 1 313 55 55 VAL CB C 32.778 0.300 1 314 55 55 VAL CG1 C 20.920 0.300 1 315 55 55 VAL CG2 C 20.920 0.300 1 316 55 55 VAL N N 122.472 0.300 1 317 56 56 GLN H H 8.598 0.030 1 318 56 56 GLN C C 175.552 0.300 1 319 56 56 GLN CA C 55.552 0.300 1 320 56 56 GLN CB C 29.625 0.300 1 321 56 56 GLN CG C 33.625 0.300 1 322 56 56 GLN N N 125.585 0.300 1 323 57 57 ILE H H 8.438 0.030 1 324 57 57 ILE C C 176.108 0.300 1 325 57 57 ILE CA C 60.964 0.300 1 326 57 57 ILE CB C 38.471 0.300 1 327 57 57 ILE CG1 C 27.225 0.300 1 328 57 57 ILE CG2 C 17.343 0.300 1 329 57 57 ILE CD1 C 12.544 0.300 1 330 57 57 ILE N N 124.464 0.300 1 331 58 58 ILE H H 8.413 0.030 1 332 58 58 ILE C C 175.718 0.300 1 333 58 58 ILE CA C 60.870 0.300 1 334 58 58 ILE CB C 38.612 0.300 1 335 58 58 ILE CG1 C 27.225 0.300 1 336 58 58 ILE CG2 C 17.343 0.300 1 337 58 58 ILE CD1 C 12.638 0.300 1 338 58 58 ILE N N 126.486 0.300 1 339 59 59 ASN H H 8.655 0.030 1 340 59 59 ASN C C 175.019 0.300 1 341 59 59 ASN CA C 52.964 0.300 1 342 59 59 ASN CB C 38.895 0.300 1 343 59 59 ASN N N 124.288 0.300 1 344 60 60 LYS H H 8.448 0.030 1 345 60 60 LYS C C 176.394 0.300 1 346 60 60 LYS CA C 56.682 0.300 1 347 60 60 LYS CB C 32.919 0.300 1 348 60 60 LYS CG C 24.684 0.300 1 349 60 60 LYS CD C 28.919 0.300 1 350 60 60 LYS CE C 42.095 0.300 1 351 60 60 LYS N N 123.196 0.300 1 352 61 61 LYS H H 8.394 0.030 1 353 61 61 LYS C C 176.490 0.300 1 354 61 61 LYS CA C 56.493 0.300 1 355 61 61 LYS CB C 32.778 0.300 1 356 61 61 LYS CG C 24.684 0.300 1 357 61 61 LYS CD C 29.107 0.300 1 358 61 61 LYS CE C 42.095 0.300 1 359 61 61 LYS N N 122.910 0.300 1 360 62 62 LEU H H 8.266 0.030 1 361 62 62 LEU C C 176.762 0.300 1 362 62 62 LEU CA C 54.941 0.300 1 363 62 62 LEU CB C 42.471 0.300 1 364 62 62 LEU CG C 26.943 0.300 1 365 62 62 LEU CD1 C 24.778 0.300 2 366 62 62 LEU CD2 C 23.555 0.300 2 367 62 62 LEU N N 123.937 0.300 1 368 63 63 ASP H H 8.433 0.030 1 369 63 63 ASP C C 176.456 0.300 1 370 63 63 ASP CA C 53.953 0.300 1 371 63 63 ASP CB C 41.012 0.300 1 372 63 63 ASP N N 122.272 0.300 1 373 64 64 LEU H H 8.460 0.030 1 374 64 64 LEU C C 177.931 0.300 1 375 64 64 LEU CA C 55.223 0.300 1 376 64 64 LEU CB C 41.671 0.300 1 377 64 64 LEU CG C 26.849 0.300 1 378 64 64 LEU CD1 C 25.060 0.300 2 379 64 64 LEU CD2 C 23.084 0.300 2 380 64 64 LEU N N 124.197 0.300 1 381 65 65 SER H H 8.431 0.030 1 382 65 65 SER C C 174.637 0.300 1 383 65 65 SER CA C 59.505 0.300 1 384 65 65 SER CB C 63.646 0.300 1 385 65 65 SER N N 116.195 0.300 1 386 66 66 ASN H H 8.372 0.030 1 387 66 66 ASN C C 175.363 0.300 1 388 66 66 ASN CA C 53.341 0.300 1 389 66 66 ASN CB C 38.895 0.300 1 390 66 66 ASN N N 120.463 0.300 1 391 67 67 VAL H H 8.025 0.030 1 392 67 67 VAL C C 176.504 0.300 1 393 67 67 VAL CA C 62.893 0.300 1 394 67 67 VAL CB C 32.542 0.300 1 395 67 67 VAL CG1 C 20.920 0.300 1 396 67 67 VAL CG2 C 20.920 0.300 1 397 67 67 VAL N N 120.348 0.300 1 398 68 68 GLN H H 8.532 0.030 1 399 68 68 GLN C C 176.269 0.300 1 400 68 68 GLN CA C 56.164 0.300 1 401 68 68 GLN CB C 29.143 0.300 1 402 68 68 GLN CG C 33.813 0.300 1 403 68 68 GLN N N 123.877 0.300 1 404 69 69 SER H H 8.410 0.030 1 405 69 69 SER C C 174.796 0.300 1 406 69 69 SER CA C 58.517 0.300 1 407 69 69 SER CB C 63.787 0.300 1 408 69 69 SER N N 117.400 0.300 1 409 70 70 LYS H H 8.492 0.030 1 410 70 70 LYS C C 176.727 0.300 1 411 70 70 LYS CA C 56.493 0.300 1 412 70 70 LYS CB C 32.869 0.300 1 413 70 70 LYS CG C 24.778 0.300 1 414 70 70 LYS CD C 29.013 0.300 1 415 70 70 LYS CE C 42.189 0.300 1 416 70 70 LYS N N 123.455 0.300 1 417 71 71 CYS H H 8.418 0.030 1 418 71 71 CYS C C 175.296 0.300 1 419 71 71 CYS CA C 59.034 0.300 1 420 71 71 CYS CB C 28.087 0.300 1 421 71 71 CYS N N 120.362 0.300 1 422 72 72 GLY H H 8.584 0.030 1 423 72 72 GLY C C 174.228 0.300 1 424 72 72 GLY CA C 45.200 0.300 1 425 72 72 GLY N N 111.947 0.300 1 426 73 73 SER H H 8.344 0.030 1 427 73 73 SER C C 175.098 0.300 1 428 73 73 SER CA C 58.517 0.300 1 429 73 73 SER CB C 63.975 0.300 1 430 73 73 SER N N 116.044 0.300 1 431 74 74 LYS H H 8.560 0.030 1 432 74 74 LYS C C 176.455 0.300 1 433 74 74 LYS CA C 56.588 0.300 1 434 74 74 LYS CB C 32.730 0.300 1 435 74 74 LYS CG C 24.590 0.300 1 436 74 74 LYS CD C 29.107 0.300 1 437 74 74 LYS CE C 42.095 0.300 1 438 74 74 LYS N N 123.296 0.300 1 439 75 75 ASP H H 8.273 0.030 1 440 75 75 ASP C C 175.920 0.300 1 441 75 75 ASP CA C 54.658 0.300 1 442 75 75 ASP CB C 41.200 0.300 1 443 75 75 ASP N N 120.518 0.300 1 444 76 76 ASN H H 8.360 0.030 1 445 76 76 ASN C C 175.183 0.300 1 446 76 76 ASN CA C 53.388 0.300 1 447 76 76 ASN CB C 38.707 0.300 1 448 76 76 ASN N N 118.833 0.300 1 449 77 77 ILE H H 8.063 0.030 1 450 77 77 ILE C C 176.150 0.300 1 451 77 77 ILE CA C 61.387 0.300 1 452 77 77 ILE CB C 38.424 0.300 1 453 77 77 ILE CG1 C 27.319 0.300 1 454 77 77 ILE CG2 C 17.343 0.300 1 455 77 77 ILE CD1 C 12.920 0.300 1 456 77 77 ILE N N 121.163 0.300 1 457 78 78 LYS H H 8.379 0.030 1 458 78 78 LYS C C 176.188 0.300 1 459 78 78 LYS CA C 56.164 0.300 1 460 78 78 LYS CB C 32.778 0.300 1 461 78 78 LYS CG C 24.778 0.300 1 462 78 78 LYS CD C 28.919 0.300 1 463 78 78 LYS CE C 42.189 0.300 1 464 78 78 LYS N N 125.193 0.300 1 465 79 79 HIS H H 8.337 0.030 1 466 79 79 HIS C C 175.362 0.300 1 467 79 79 HIS CA C 56.305 0.300 1 468 79 79 HIS CB C 30.942 0.300 1 469 79 79 HIS N N 121.875 0.300 1 470 80 80 VAL H H 8.211 0.030 1 471 80 80 VAL C C 176.153 0.300 1 472 80 80 VAL CA C 62.328 0.300 1 473 80 80 VAL CB C 32.831 0.300 1 474 80 80 VAL CG1 C 20.825 0.300 1 475 80 80 VAL CG2 C 20.825 0.300 1 476 80 80 VAL N N 122.448 0.300 1 477 81 81 LEU H H 8.534 0.030 1 478 81 81 LEU C C 178.033 0.300 1 479 81 81 LEU CA C 55.411 0.300 1 480 81 81 LEU CB C 42.283 0.300 1 481 81 81 LEU CG C 26.849 0.300 1 482 81 81 LEU CD1 C 24.778 0.300 2 483 81 81 LEU CD2 C 23.366 0.300 2 484 81 81 LEU N N 126.541 0.300 1 485 82 82 GLY H H 8.575 0.030 1 486 82 82 GLY C C 174.839 0.300 1 487 82 82 GLY CA C 45.388 0.300 1 488 82 82 GLY N N 110.631 0.300 1 489 83 83 GLY H H 8.403 0.030 1 490 83 83 GLY C C 174.841 0.300 1 491 83 83 GLY CA C 45.341 0.300 1 492 83 83 GLY N N 108.835 0.300 1 493 84 84 GLY H H 8.414 0.030 1 494 84 84 GLY C C 174.185 0.300 1 495 84 84 GLY CA C 45.200 0.300 1 496 84 84 GLY N N 108.921 0.300 1 497 85 85 SER H H 8.306 0.030 1 498 85 85 SER C C 174.538 0.300 1 499 85 85 SER CA C 58.329 0.300 1 500 85 85 SER CB C 63.975 0.300 1 501 85 85 SER N N 115.753 0.300 1 502 86 86 VAL H H 8.250 0.030 1 503 86 86 VAL C C 175.971 0.300 1 504 86 86 VAL CA C 62.328 0.300 1 505 86 86 VAL CB C 32.919 0.300 1 506 86 86 VAL CG1 C 20.825 0.300 1 507 86 86 VAL CG2 C 20.825 0.300 1 508 86 86 VAL N N 122.037 0.300 1 509 87 87 GLN H H 8.530 0.030 1 510 87 87 GLN C C 175.584 0.300 1 511 87 87 GLN CA C 55.646 0.300 1 512 87 87 GLN CB C 29.531 0.300 1 513 87 87 GLN CG C 33.719 0.300 1 514 87 87 GLN N N 125.054 0.300 1 515 88 88 ILE H H 8.371 0.030 1 516 88 88 ILE C C 175.762 0.300 1 517 88 88 ILE CA C 61.058 0.300 1 518 88 88 ILE CB C 38.660 0.300 1 519 88 88 ILE CG1 C 27.319 0.300 1 520 88 88 ILE CG2 C 17.249 0.300 1 521 88 88 ILE CD1 C 12.638 0.300 1 522 88 88 ILE N N 124.504 0.300 1 523 89 89 VAL H H 8.292 0.030 1 524 89 89 VAL C C 175.505 0.300 1 525 89 89 VAL CA C 61.999 0.300 1 526 89 89 VAL CB C 32.966 0.300 1 527 89 89 VAL CG1 C 20.825 0.300 1 528 89 89 VAL CG2 C 20.825 0.300 1 529 89 89 VAL N N 126.041 0.300 1 530 90 90 TYR H H 8.547 0.030 1 531 90 90 TYR C C 175.072 0.300 1 532 90 90 TYR CA C 57.999 0.300 1 533 90 90 TYR CB C 39.036 0.300 1 534 90 90 TYR N N 126.595 0.300 1 535 91 91 LYS H H 8.243 0.030 1 536 91 91 LYS C C 173.521 0.300 1 537 91 91 LYS CA C 53.482 0.300 1 538 91 91 LYS CB C 32.872 0.300 1 539 91 91 LYS N N 126.298 0.300 1 540 92 92 PRO C C 176.879 0.300 1 541 92 92 PRO CA C 62.799 0.300 1 542 92 92 PRO CB C 31.931 0.300 1 543 92 92 PRO CG C 27.225 0.300 1 544 92 92 PRO CD C 50.753 0.300 1 545 92 92 PRO N N 136.798 0.300 1 546 93 93 VAL H H 8.278 0.030 1 547 93 93 VAL C C 175.667 0.300 1 548 93 93 VAL CA C 62.517 0.300 1 549 93 93 VAL CB C 32.966 0.300 1 550 93 93 VAL CG1 C 20.731 0.300 1 551 93 93 VAL CG2 C 20.731 0.300 1 552 93 93 VAL N N 120.839 0.300 1 553 94 94 ASP H H 8.473 0.030 1 554 94 94 ASP C C 176.680 0.300 1 555 94 94 ASP CA C 53.529 0.300 1 556 94 94 ASP CB C 40.965 0.300 1 557 94 94 ASP N N 124.602 0.300 1 558 95 95 LEU H H 8.630 0.030 1 559 95 95 LEU C C 178.079 0.300 1 560 95 95 LEU CA C 55.552 0.300 1 561 95 95 LEU CB C 41.718 0.300 1 562 95 95 LEU CG C 26.849 0.300 1 563 95 95 LEU CD1 C 25.060 0.300 2 564 95 95 LEU CD2 C 22.896 0.300 2 565 95 95 LEU N N 125.589 0.300 1 566 96 96 SER H H 8.485 0.030 1 567 96 96 SER C C 174.944 0.300 1 568 96 96 SER CA C 59.646 0.300 1 569 96 96 SER CB C 63.599 0.300 1 570 96 96 SER N N 116.296 0.300 1 571 97 97 LYS H H 8.024 0.030 1 572 97 97 LYS C C 176.632 0.300 1 573 97 97 LYS CA C 56.070 0.300 1 574 97 97 LYS CB C 32.825 0.300 1 575 97 97 LYS CG C 24.590 0.300 1 576 97 97 LYS CD C 28.825 0.300 1 577 97 97 LYS CE C 42.095 0.300 1 578 97 97 LYS N N 122.234 0.300 1 579 98 98 VAL H H 8.019 0.030 1 580 98 98 VAL C C 176.556 0.300 1 581 98 98 VAL CA C 62.705 0.300 1 582 98 98 VAL CB C 32.448 0.300 1 583 98 98 VAL CG1 C 20.920 0.300 1 584 98 98 VAL CG2 C 20.920 0.300 1 585 98 98 VAL N N 121.358 0.300 1 586 99 99 THR H H 8.345 0.030 1 587 99 99 THR C C 174.551 0.300 1 588 99 99 THR CA C 61.811 0.300 1 589 99 99 THR CB C 69.998 0.300 1 590 99 99 THR CG2 C 21.578 0.300 1 591 99 99 THR N N 118.369 0.300 1 592 100 100 SER H H 8.379 0.030 1 593 100 100 SER C C 174.471 0.300 1 594 100 100 SER CA C 58.282 0.300 1 595 100 100 SER CB C 64.022 0.300 1 596 100 100 SER N N 118.668 0.300 1 597 101 101 LYS H H 8.524 0.030 1 598 101 101 LYS C C 176.594 0.300 1 599 101 101 LYS CA C 56.352 0.300 1 600 101 101 LYS CB C 32.865 0.300 1 601 101 101 LYS CG C 24.496 0.300 1 602 101 101 LYS CD C 28.919 0.300 1 603 101 101 LYS CE C 42.095 0.300 1 604 101 101 LYS N N 123.716 0.300 1 605 102 102 CYS H H 8.520 0.030 1 606 102 102 CYS C C 175.129 0.300 1 607 102 102 CYS CA C 58.752 0.300 1 608 102 102 CYS CB C 28.042 0.300 1 609 102 102 CYS N N 120.956 0.300 1 610 103 103 GLY H H 8.574 0.030 1 611 103 103 GLY C C 173.281 0.300 1 612 103 103 GLY CA C 45.388 0.300 1 613 103 103 GLY N N 112.444 0.300 1 614 104 104 SER H H 7.993 0.030 1 615 104 104 SER C C 171.773 0.300 1 616 104 104 SER CA C 59.976 0.300 1 617 104 104 SER CB C 64.963 0.300 1 618 104 104 SER N N 121.430 0.300 1 stop_ save_