data_27457 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C, 15N solid-state NMR assignments of human histone H4 in nucleosome core particle ; _BMRB_accession_number 27457 _BMRB_flat_file_name bmr27457.str _Entry_type original _Submission_date 2018-04-19 _Accession_date 2018-04-19 _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 Shi Xiangyan . . 2 Prasanna Chinmayi . . 3 Pervushin Konstantin . . 4 Nordenskiold Lars . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 294 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-30 original BMRB . stop_ _Original_release_date 2018-04-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Dynamics in the Nucleosome Revealed by Solid-State NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29905032 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shi Xiangyan . . 2 Prasanna Chinmayi . . 3 Nagashima Toshio . . 4 Yamazaki Toshio . . 5 Pervushin Konstantin . . 6 Nordenskiold Lars . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 57 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9734 _Page_last 9738 _Year 2018 _Details . loop_ _Keyword dynamics 'nucleosome array' 'nucleosome core particle' 'solid-state NMR' structure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'nucleosome core particle' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hH4 $hH4-nucleosome stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; The system contains: hH2A-nucleosome: human histone H2A; hH2B-nucleosome: human histone H2B; hH3-nucleosome: human histone H3; 601 Widom DNA: 145 bp 601 Widom high affinity positioning DNA. ; save_ ######################## # Monomeric polymers # ######################## save_hH4-nucleosome _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hH4-nucleosome _Molecular_mass . _Mol_thiol_state 'not present' _Details 'human histone H4, uniformly 13C, 15N labeled' ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; SGRGKGGKGLGKGGAKRHRK VLRDNIQGITKPAIRRLARR GGVKRISGLIYEETRGVLKV FLENVIRDAVTYTEHAKRKT VTAMDVVYALKRQGRTLYGF GG ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 ARG 4 GLY 5 LYS 6 GLY 7 GLY 8 LYS 9 GLY 10 LEU 11 GLY 12 LYS 13 GLY 14 GLY 15 ALA 16 LYS 17 ARG 18 HIS 19 ARG 20 LYS 21 VAL 22 LEU 23 ARG 24 ASP 25 ASN 26 ILE 27 GLN 28 GLY 29 ILE 30 THR 31 LYS 32 PRO 33 ALA 34 ILE 35 ARG 36 ARG 37 LEU 38 ALA 39 ARG 40 ARG 41 GLY 42 GLY 43 VAL 44 LYS 45 ARG 46 ILE 47 SER 48 GLY 49 LEU 50 ILE 51 TYR 52 GLU 53 GLU 54 THR 55 ARG 56 GLY 57 VAL 58 LEU 59 LYS 60 VAL 61 PHE 62 LEU 63 GLU 64 ASN 65 VAL 66 ILE 67 ARG 68 ASP 69 ALA 70 VAL 71 THR 72 TYR 73 THR 74 GLU 75 HIS 76 ALA 77 LYS 78 ARG 79 LYS 80 THR 81 VAL 82 THR 83 ALA 84 MET 85 ASP 86 VAL 87 VAL 88 TYR 89 ALA 90 LEU 91 LYS 92 ARG 93 GLN 94 GLY 95 ARG 96 THR 97 LEU 98 TYR 99 GLY 100 PHE 101 GLY 102 GLY 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 $hH4-nucleosome Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $hH4-nucleosome 'recombinant technology' . Escherichia coli 'BL 21 (DE3) pLys S' pET-3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hH4-nucleosome 2.8 mg '[U-100% 13C; U-100% 15N]' hH2A-nucleosome 3.2 mg 'natural abundance' hH2B-nucleosome 3.2 mg 'natural abundance' hH3-nucleosome 3.5 mg 'natural abundance' '601 Widom DNA' 10.3 mg 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.116 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5pl6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_CC_DARR_with_20_ms_mixing_time_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR with 20 ms mixing time' _Sample_label $sample_1 save_ save_2D_CC_DARR_with_100_ms_mixing_time_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR with 100 ms mixing time' _Sample_label $sample_1 save_ save_2D_NCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_3D_NCACX_with_100_ms_CC_DARR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX with 100 ms CC DARR' _Sample_label $sample_1 save_ save_3D_NCOCX_with_100_ms_CC_DARR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX with 100 ms CC DARR' _Sample_label $sample_1 save_ save_3D_CANCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _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' 20 . mM pH 7.5 . pH pressure 1 . atm temperature 285 . 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 adamantane C 13 '13C downfield signal' ppm 40.48 external direct . . . 1 adamantane N 15 '13C downfield signal' ppm 40.48 external indirect . . . 0.4029799459 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 CC DARR with 20 ms mixing time' '2D CC DARR with 100 ms mixing time' '2D NCA' '2D NCO' '3D NCACX with 100 ms CC DARR' '3D NCOCX with 100 ms CC DARR' '3D CANCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hH4 _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 25 25 ASN C C 179.271 0.000 1 2 26 26 ILE CA C 61.917 0.029 1 3 26 26 ILE CB C 37.874 0.032 1 4 26 26 ILE CG1 C 29.873 0.013 1 5 26 26 ILE CG2 C 19.339 0.006 1 6 26 26 ILE CD1 C 14.930 0.005 1 7 26 26 ILE N N 124.573 0.059 1 8 27 27 GLN C C 175.713 0.058 1 9 27 27 GLN CA C 53.405 0.108 1 10 27 27 GLN CB C 28.184 0.006 1 11 27 27 GLN N N 127.405 0.073 1 12 28 28 GLY C C 174.175 0.154 1 13 28 28 GLY CA C 45.593 0.102 1 14 28 28 GLY N N 105.468 0.138 1 15 29 29 ILE C C 175.021 0.079 1 16 29 29 ILE CA C 58.959 0.100 1 17 29 29 ILE CB C 32.340 0.057 1 18 29 29 ILE CG1 C 26.753 0.044 1 19 29 29 ILE CG2 C 16.553 0.027 1 20 29 29 ILE CD1 C 9.722 0.025 1 21 29 29 ILE N N 122.254 0.092 1 22 30 30 THR C C 174.077 0.095 1 23 30 30 THR CA C 62.246 0.050 1 24 30 30 THR CB C 71.298 0.054 1 25 30 30 THR CG2 C 22.286 0.016 1 26 30 30 THR N N 114.837 0.082 1 27 31 31 LYS C C 175.285 0.075 1 28 31 31 LYS CA C 61.264 0.104 1 29 31 31 LYS CB C 32.014 0.014 1 30 31 31 LYS CG C 25.925 0.000 1 31 31 31 LYS CE C 44.411 0.060 1 32 31 31 LYS N N 119.676 0.172 1 33 32 32 PRO C C 178.784 0.123 1 34 32 32 PRO CA C 65.734 0.063 1 35 32 32 PRO CB C 31.125 0.039 1 36 32 32 PRO CG C 29.115 0.029 1 37 32 32 PRO CD C 49.647 0.067 1 38 32 32 PRO N N 134.142 0.081 1 39 33 33 ALA C C 178.872 0.047 1 40 33 33 ALA CA C 55.660 0.090 1 41 33 33 ALA CB C 19.380 0.046 1 42 33 33 ALA N N 120.589 0.209 1 43 34 34 ILE C C 177.724 0.123 1 44 34 34 ILE CA C 65.924 0.082 1 45 34 34 ILE CB C 37.921 0.017 1 46 34 34 ILE CG1 C 30.701 0.003 1 47 34 34 ILE CG2 C 18.419 0.034 1 48 34 34 ILE CD1 C 14.560 0.063 1 49 34 34 ILE N N 117.220 0.063 1 50 35 35 ARG C C 177.678 0.147 1 51 35 35 ARG CA C 61.156 0.000 1 52 35 35 ARG CB C 30.532 0.016 1 53 35 35 ARG CG C 29.005 0.000 1 54 35 35 ARG N N 118.487 0.025 1 55 36 36 ARG C C 177.719 0.055 1 56 36 36 ARG CA C 61.129 0.023 1 57 36 36 ARG CB C 32.014 0.000 1 58 36 36 ARG N N 117.016 0.217 1 59 37 37 LEU C C 178.323 0.016 1 60 37 37 LEU CA C 60.305 0.103 1 61 37 37 LEU CG C 30.628 0.000 1 62 37 37 LEU CD1 C 29.144 0.000 2 63 37 37 LEU N N 118.518 0.165 1 64 38 38 ALA C C 179.927 0.081 1 65 38 38 ALA CA C 55.241 0.072 1 66 38 38 ALA CB C 14.973 0.030 1 67 38 38 ALA N N 121.141 0.022 1 68 39 39 ARG C C 180.943 0.091 1 69 39 39 ARG CA C 57.444 0.087 1 70 39 39 ARG CB C 29.729 0.165 1 71 39 39 ARG CG C 27.292 0.076 1 72 39 39 ARG CD C 42.800 0.045 1 73 39 39 ARG CZ C 159.241 0.012 1 74 39 39 ARG N N 118.325 0.190 1 75 40 40 ARG C C 178.119 0.083 1 76 40 40 ARG CA C 60.355 0.097 1 77 40 40 ARG CB C 29.276 0.064 1 78 40 40 ARG CD C 43.475 0.083 1 79 40 40 ARG CZ C 159.939 0.107 1 80 40 40 ARG N N 121.238 0.181 1 81 40 40 ARG NE N 75.762 0.011 1 82 41 41 GLY C C 172.537 0.070 1 83 41 41 GLY CA C 46.107 0.050 1 84 41 41 GLY N N 107.152 0.146 1 85 42 42 GLY C C 173.388 0.082 1 86 42 42 GLY CA C 45.066 0.056 1 87 42 42 GLY N N 106.589 0.137 1 88 43 43 VAL C C 175.113 0.095 1 89 43 43 VAL CA C 62.825 0.101 1 90 43 43 VAL CB C 32.278 0.016 1 91 43 43 VAL CG1 C 23.317 0.067 2 92 43 43 VAL CG2 C 21.495 0.065 2 93 43 43 VAL N N 119.899 0.144 1 94 44 44 LYS C C 175.015 0.074 1 95 44 44 LYS CA C 57.248 0.084 1 96 44 44 LYS CB C 28.886 0.039 1 97 44 44 LYS N N 128.043 0.167 1 98 45 45 ARG C C 173.968 0.081 1 99 45 45 ARG CA C 56.255 0.126 1 100 45 45 ARG CB C 33.957 0.034 1 101 45 45 ARG CG C 29.390 0.110 1 102 45 45 ARG N N 122.497 0.227 1 103 46 46 ILE C C 175.180 0.071 1 104 46 46 ILE CA C 61.622 0.084 1 105 46 46 ILE CB C 42.246 0.037 1 106 46 46 ILE CG1 C 28.767 0.013 1 107 46 46 ILE CG2 C 17.767 0.047 1 108 46 46 ILE CD1 C 14.472 0.030 1 109 46 46 ILE N N 127.238 0.092 1 110 47 47 SER C C 176.842 0.094 1 111 47 47 SER CA C 58.594 0.091 1 112 47 47 SER CB C 64.838 0.072 1 113 47 47 SER N N 122.396 0.172 1 114 48 48 GLY C C 176.290 0.126 1 115 48 48 GLY CA C 47.522 0.074 1 116 48 48 GLY N N 114.856 0.108 1 117 49 49 LEU C C 178.989 0.138 1 118 49 49 LEU CA C 55.687 0.122 1 119 49 49 LEU CB C 42.864 0.061 1 120 49 49 LEU CG C 27.056 0.027 1 121 49 49 LEU CD1 C 25.462 0.008 2 122 49 49 LEU CD2 C 22.213 0.065 2 123 49 49 LEU N N 118.572 0.352 1 124 50 50 ILE C C 178.140 0.154 1 125 50 50 ILE CA C 60.391 0.080 1 126 50 50 ILE CB C 34.796 0.019 1 127 50 50 ILE CG1 C 29.034 0.016 1 128 50 50 ILE CG2 C 17.410 0.090 1 129 50 50 ILE CD1 C 8.869 0.056 1 130 50 50 ILE N N 117.701 0.045 1 131 51 51 TYR C C 177.175 0.093 1 132 51 51 TYR CA C 63.090 0.087 1 133 51 51 TYR CB C 36.028 0.024 1 134 51 51 TYR N N 121.303 0.103 1 135 52 52 GLU C C 179.579 0.056 1 136 52 52 GLU CA C 59.173 0.053 1 137 52 52 GLU CB C 29.665 0.093 1 138 52 52 GLU CG C 36.350 0.097 1 139 52 52 GLU CD C 183.646 0.035 1 140 52 52 GLU N N 119.191 0.091 1 141 53 53 GLU C C 179.634 0.112 1 142 53 53 GLU CA C 59.142 0.041 1 143 53 53 GLU CB C 29.773 0.048 1 144 53 53 GLU CG C 35.035 0.036 1 145 53 53 GLU CD C 180.690 0.061 1 146 53 53 GLU N N 119.911 0.137 1 147 54 54 THR C C 176.413 0.118 1 148 54 54 THR CA C 67.913 0.077 1 149 54 54 THR CB C 68.019 0.041 1 150 54 54 THR CG2 C 21.634 0.069 1 151 54 54 THR N N 115.533 0.083 1 152 55 55 ARG C C 177.876 0.072 1 153 55 55 ARG CA C 61.778 0.081 1 154 55 55 ARG CB C 29.660 0.115 1 155 55 55 ARG CG C 31.644 0.219 1 156 55 55 ARG CD C 44.456 0.046 1 157 55 55 ARG CZ C 160.326 0.067 1 158 55 55 ARG N N 121.808 0.145 1 159 56 56 GLY C C 176.769 0.085 1 160 56 56 GLY CA C 47.538 0.052 1 161 56 56 GLY N N 104.572 0.126 1 162 57 57 VAL C C 178.827 0.107 1 163 57 57 VAL CA C 65.964 0.108 1 164 57 57 VAL CB C 32.035 0.120 1 165 57 57 VAL CG2 C 22.748 0.048 2 166 57 57 VAL N N 121.584 0.092 1 167 58 58 LEU C C 177.495 0.069 1 168 58 58 LEU CA C 58.443 0.082 1 169 58 58 LEU CB C 41.820 0.030 1 170 58 58 LEU CG C 27.584 0.029 1 171 58 58 LEU N N 122.238 0.113 1 172 59 59 LYS C C 177.710 0.000 1 173 59 59 LYS CA C 56.573 0.000 1 174 59 59 LYS N N 118.288 0.000 1 175 60 60 VAL C C 177.621 0.073 1 176 60 60 VAL CA C 66.156 0.088 1 177 60 60 VAL CB C 32.182 0.040 1 178 60 60 VAL CG1 C 23.050 0.055 2 179 60 60 VAL CG2 C 21.345 0.059 2 180 60 60 VAL N N 117.366 0.170 1 181 61 61 PHE CA C 61.838 0.145 1 182 61 61 PHE CB C 39.540 0.000 1 183 61 61 PHE N N 120.283 0.101 1 184 62 62 LEU C C 179.143 0.086 1 185 62 62 LEU CA C 55.722 0.094 1 186 62 62 LEU CB C 43.437 0.015 1 187 62 62 LEU N N 119.238 0.045 1 188 63 63 GLU C C 178.068 0.054 1 189 63 63 GLU CA C 60.422 0.079 1 190 63 63 GLU CB C 30.081 0.060 1 191 63 63 GLU CG C 37.182 0.068 1 192 63 63 GLU CD C 183.202 0.063 1 193 63 63 GLU N N 119.736 0.098 1 194 64 64 ASN C C 178.261 0.061 1 195 64 64 ASN CA C 55.761 0.058 1 196 64 64 ASN CB C 37.751 0.037 1 197 64 64 ASN CG C 176.483 0.057 1 198 64 64 ASN N N 115.665 0.129 1 199 64 64 ASN ND2 N 113.274 0.016 1 200 65 65 VAL C C 177.690 0.086 1 201 65 65 VAL CA C 66.147 0.060 1 202 65 65 VAL CB C 32.191 0.044 1 203 65 65 VAL CG2 C 22.745 0.018 2 204 65 65 VAL N N 119.015 0.089 1 205 66 66 ILE C C 176.592 0.076 1 206 66 66 ILE CA C 66.324 0.081 1 207 66 66 ILE CB C 37.021 0.029 1 208 66 66 ILE CG1 C 32.041 0.009 1 209 66 66 ILE CG2 C 18.165 0.051 1 210 66 66 ILE CD1 C 15.904 0.032 1 211 66 66 ILE N N 119.707 0.230 1 212 67 67 ARG C C 179.246 0.089 1 213 67 67 ARG CA C 59.855 0.118 1 214 67 67 ARG CB C 27.074 0.065 1 215 67 67 ARG CD C 42.727 0.000 1 216 67 67 ARG N N 119.807 0.132 1 217 68 68 ASP C C 177.270 0.085 1 218 68 68 ASP CA C 57.181 0.046 1 219 68 68 ASP CB C 40.258 0.061 1 220 68 68 ASP CG C 177.896 0.055 1 221 68 68 ASP N N 118.711 0.180 1 222 69 69 ALA C C 179.074 0.195 1 223 69 69 ALA CA C 56.084 0.128 1 224 69 69 ALA CB C 17.692 0.053 1 225 69 69 ALA N N 123.341 0.135 1 226 70 70 VAL C C 178.096 0.079 1 227 70 70 VAL CA C 65.203 0.107 1 228 70 70 VAL CB C 31.190 0.020 1 229 70 70 VAL CG2 C 23.637 0.091 2 230 70 70 VAL N N 114.010 0.224 1 231 71 71 THR C C 177.927 0.104 1 232 71 71 THR CA C 67.474 0.055 1 233 71 71 THR CB C 67.481 0.034 1 234 71 71 THR CG2 C 23.146 0.057 1 235 71 71 THR N N 120.969 0.160 1 236 72 72 TYR C C 179.725 0.081 1 237 72 72 TYR CA C 64.567 0.145 1 238 72 72 TYR CB C 36.916 0.045 1 239 72 72 TYR N N 123.144 0.176 1 240 73 73 THR C C 176.740 0.101 1 241 73 73 THR CA C 67.834 0.120 1 242 73 73 THR CB C 68.986 0.050 1 243 73 73 THR CG2 C 21.798 0.085 1 244 73 73 THR N N 121.215 0.140 1 245 74 74 GLU C C 181.913 0.048 1 246 74 74 GLU CA C 59.168 0.072 1 247 74 74 GLU CB C 30.153 0.000 1 248 74 74 GLU CG C 36.989 0.113 1 249 74 74 GLU N N 118.727 0.071 1 250 75 75 HIS C C 177.896 0.120 1 251 75 75 HIS CA C 60.723 0.065 1 252 75 75 HIS N N 123.867 0.122 1 253 76 76 ALA C C 175.820 0.078 1 254 76 76 ALA CA C 52.684 0.088 1 255 76 76 ALA CB C 20.030 0.037 1 256 76 76 ALA N N 119.631 0.042 1 257 77 77 LYS C C 176.019 0.133 1 258 77 77 LYS CA C 57.181 0.093 1 259 77 77 LYS CB C 29.854 0.025 1 260 77 77 LYS CG C 25.500 0.049 1 261 77 77 LYS CE C 42.187 0.000 1 262 77 77 LYS N N 113.309 0.126 1 263 78 78 ARG C C 176.094 0.074 1 264 78 78 ARG CA C 55.526 0.091 1 265 78 78 ARG CB C 32.953 0.025 1 266 78 78 ARG CD C 43.570 0.057 1 267 78 78 ARG CZ C 159.755 0.000 1 268 78 78 ARG N N 117.418 0.221 1 269 79 79 LYS C C 174.147 0.089 1 270 79 79 LYS CA C 54.778 0.135 1 271 79 79 LYS CB C 33.699 0.076 1 272 79 79 LYS CG C 24.448 0.000 1 273 79 79 LYS N N 117.467 0.159 1 274 80 80 THR C C 172.681 0.071 1 275 80 80 THR CA C 60.590 0.065 1 276 80 80 THR CB C 70.559 0.076 1 277 80 80 THR CG2 C 20.285 0.019 1 278 80 80 THR N N 116.444 0.058 1 279 81 81 VAL C C 176.500 0.100 1 280 81 81 VAL CA C 61.679 0.102 1 281 81 81 VAL CB C 31.991 0.060 1 282 81 81 VAL CG1 C 20.950 0.043 2 283 81 81 VAL CG2 C 21.509 0.058 2 284 81 81 VAL N N 127.531 0.054 1 285 82 82 THR C C 176.529 0.078 1 286 82 82 THR CA C 59.244 0.121 1 287 82 82 THR CB C 71.785 0.054 1 288 82 82 THR CG2 C 21.518 0.022 1 289 82 82 THR N N 118.980 0.131 1 290 83 83 ALA C C 179.438 0.109 1 291 83 83 ALA CA C 56.133 0.075 1 292 83 83 ALA CB C 17.054 0.037 1 293 83 83 ALA N N 122.202 0.100 1 294 84 84 MET C C 176.843 0.131 1 295 84 84 MET CA C 56.312 0.092 1 296 84 84 MET CB C 29.683 0.043 1 297 84 84 MET N N 113.459 0.171 1 298 85 85 ASP C C 178.443 0.082 1 299 85 85 ASP CA C 58.353 0.087 1 300 85 85 ASP CB C 40.630 0.045 1 301 85 85 ASP CG C 180.512 0.026 1 302 85 85 ASP N N 120.476 0.056 1 303 86 86 VAL C C 177.268 0.126 1 304 86 86 VAL CA C 67.036 0.070 1 305 86 86 VAL CB C 31.578 0.044 1 306 86 86 VAL CG1 C 21.325 0.050 2 307 86 86 VAL CG2 C 22.071 0.013 2 308 86 86 VAL N N 117.150 0.186 1 309 87 87 VAL C C 180.445 0.109 1 310 87 87 VAL CA C 67.699 0.110 1 311 87 87 VAL CB C 32.146 0.063 1 312 87 87 VAL CG1 C 21.476 0.067 2 313 87 87 VAL CG2 C 23.703 0.076 2 314 87 87 VAL N N 122.098 0.149 1 315 88 88 TYR C C 179.699 0.079 1 316 88 88 TYR CA C 59.627 0.168 1 317 88 88 TYR N N 121.493 0.123 1 318 89 89 ALA C C 179.767 0.091 1 319 89 89 ALA CA C 55.877 0.096 1 320 89 89 ALA CB C 20.119 0.031 1 321 89 89 ALA N N 124.736 0.048 1 322 90 90 LEU C C 178.173 0.074 1 323 90 90 LEU CA C 58.023 0.118 1 324 90 90 LEU CB C 42.771 0.015 1 325 90 90 LEU CG C 27.012 0.154 1 326 90 90 LEU N N 119.204 0.179 1 327 91 91 LYS C C 181.559 0.074 1 328 91 91 LYS CA C 59.815 0.069 1 329 91 91 LYS CB C 32.521 0.069 1 330 91 91 LYS CG C 24.855 0.014 1 331 91 91 LYS N N 120.932 0.252 1 332 92 92 ARG C C 178.013 0.100 1 333 92 92 ARG CA C 58.596 0.017 1 334 92 92 ARG CB C 26.926 0.000 1 335 92 92 ARG N N 120.041 0.299 1 336 93 93 GLN C C 175.987 0.090 1 337 93 93 GLN CA C 55.284 0.094 1 338 93 93 GLN CB C 28.503 0.040 1 339 93 93 GLN CG C 33.882 0.041 1 340 93 93 GLN N N 115.942 0.071 1 341 94 94 GLY C C 174.910 0.103 1 342 94 94 GLY CA C 46.337 0.077 1 343 94 94 GLY N N 107.854 0.116 1 344 95 95 ARG C C 174.608 0.115 1 345 95 95 ARG CA C 53.740 0.067 1 346 95 95 ARG CB C 30.457 0.066 1 347 95 95 ARG CG C 27.158 0.083 1 348 95 95 ARG CD C 43.339 0.000 1 349 95 95 ARG N N 121.779 0.081 1 350 96 96 THR C C 172.543 0.084 1 351 96 96 THR CA C 64.203 0.063 1 352 96 96 THR CB C 69.780 0.087 1 353 96 96 THR CG2 C 22.807 0.034 1 354 96 96 THR N N 117.910 0.057 1 355 97 97 LEU C C 176.154 0.114 1 356 97 97 LEU CA C 53.443 0.117 1 357 97 97 LEU CB C 45.731 0.072 1 358 97 97 LEU CG C 27.704 0.030 1 359 97 97 LEU CD1 C 26.880 0.000 2 360 97 97 LEU CD2 C 23.743 0.030 2 361 97 97 LEU N N 130.495 0.340 1 362 98 98 TYR C C 174.427 0.000 1 363 98 98 TYR CA C 53.261 0.047 1 364 98 98 TYR CB C 40.201 0.000 1 365 98 98 TYR N N 127.322 0.015 1 366 99 99 GLY C C 173.897 0.101 1 367 99 99 GLY CA C 44.794 0.084 1 368 99 99 GLY N N 108.406 0.059 1 369 100 100 PHE CA C 51.865 0.000 1 370 100 100 PHE N N 114.484 0.106 1 371 101 101 GLY CA C 46.398 0.000 1 372 101 101 GLY N N 114.350 0.000 1 stop_ save_