data_28035 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR assignments of the human H3 in the Widom '601' nucleosome core particle ; _BMRB_accession_number 28035 _BMRB_flat_file_name bmr28035.str _Entry_type original _Submission_date 2019-10-31 _Accession_date 2019-10-31 _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 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" 387 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-17 update BMRB 'update entry citation' 2020-01-07 original author 'original release' stop_ _Original_release_date 2019-11-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-state NMR 13C, 15N assignments of human histone H3 in the nucleosome core particle ; _Citation_status published _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 Shi Xiangyan . . 2 Prasanna Chinmayi . . 3 Pervushin Konstantin . . 4 Nordenskiold Lars . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 104 _Year 2020 _Details . 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 'human histone H3' $human_histone_H3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; The system contain: human histone H3; histone H4; human histone H2A; human histone H2B; Widom 601 DNA. ; save_ ######################## # Monomeric polymers # ######################## save_human_histone_H3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_histone_H3 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; ARTKQTARKSTGGKAPRKQL ATKAARKSAPATGGVKKPHR YRPGTVALREIRRYQKSTEL LIRKLPFQRLVREIAQDFKT DLRFQSSAVMALQEACEAYL VGLFEDTNLCAIHAKRVTIM PKDIQLARRIRGERA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 LYS 5 GLN 6 THR 7 ALA 8 ARG 9 LYS 10 SER 11 THR 12 GLY 13 GLY 14 LYS 15 ALA 16 PRO 17 ARG 18 LYS 19 GLN 20 LEU 21 ALA 22 THR 23 LYS 24 ALA 25 ALA 26 ARG 27 LYS 28 SER 29 ALA 30 PRO 31 ALA 32 THR 33 GLY 34 GLY 35 VAL 36 LYS 37 LYS 38 PRO 39 HIS 40 ARG 41 TYR 42 ARG 43 PRO 44 GLY 45 THR 46 VAL 47 ALA 48 LEU 49 ARG 50 GLU 51 ILE 52 ARG 53 ARG 54 TYR 55 GLN 56 LYS 57 SER 58 THR 59 GLU 60 LEU 61 LEU 62 ILE 63 ARG 64 LYS 65 LEU 66 PRO 67 PHE 68 GLN 69 ARG 70 LEU 71 VAL 72 ARG 73 GLU 74 ILE 75 ALA 76 GLN 77 ASP 78 PHE 79 LYS 80 THR 81 ASP 82 LEU 83 ARG 84 PHE 85 GLN 86 SER 87 SER 88 ALA 89 VAL 90 MET 91 ALA 92 LEU 93 GLN 94 GLU 95 ALA 96 CYS 97 GLU 98 ALA 99 TYR 100 LEU 101 VAL 102 GLY 103 LEU 104 PHE 105 GLU 106 ASP 107 THR 108 ASN 109 LEU 110 CYS 111 ALA 112 ILE 113 HIS 114 ALA 115 LYS 116 ARG 117 VAL 118 THR 119 ILE 120 MET 121 PRO 122 LYS 123 ASP 124 ILE 125 GLN 126 LEU 127 ALA 128 ARG 129 ARG 130 ILE 131 ARG 132 GLY 133 GLU 134 ARG 135 ALA 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 $human_histone_H3 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 _Variant _Vector_name $human_histone_H3 '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 'gel solid' _Details 'hydrated nucleosome core particle pellet' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_histone_H3 3.1 mg '[U-100% 13C; U-100% 15N]' 'histone H4' 2.2 mg 'natural abundance' 'human histone H2A' 2.7 mg 'natural abundance' 'human histone H2B' 2.7 mg 'natural abundance' 'Widom 601 DNA' 8.6 mg 'natural abundance' H2O 35.9 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 'data analysis' 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 3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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_75_ms_CC_DARR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX with 75 ms CC DARR' _Sample_label $sample_1 save_ save_3D_NCOCX_with_75_ms_CC_DARR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX with 75 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_ save_2D_CC_DREAM_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DREAM' _Sample_label $sample_1 save_ save_2D_NcaCX_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NcaCX' _Sample_label $sample_1 save_ save_3D_NCACX_with_20_ms_CC_DARR_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX with 20 ms CC DARR' _Sample_label $sample_1 save_ save_3D_NCOCX_with_20_ms_CC_DARR_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX with 20 ms CC DARR' _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 75 ms CC DARR' '3D NCOCX with 75 ms CC DARR' '3D CANCO' '2D CC DREAM' '2D NcaCX' '3D NCACX with 20 ms CC DARR' '3D NCOCX with 20 ms CC DARR' 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 'human histone H3' _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 42 42 ARG C C 174.565 0.004 1 2 43 43 PRO C C 177.678 0.046 1 3 43 43 PRO CA C 64.100 0.089 1 4 43 43 PRO CB C 31.650 0.047 1 5 43 43 PRO CG C 28.342 0.068 1 6 43 43 PRO CD C 50.149 0.050 1 7 43 43 PRO N N 132.797 0.101 1 8 44 44 GLY C C 174.702 0.070 1 9 44 44 GLY CA C 45.800 0.154 1 10 44 44 GLY N N 119.628 0.141 1 11 45 45 THR C C 177.574 0.074 1 12 45 45 THR CA C 66.309 0.072 1 13 45 45 THR CB C 69.110 0.061 1 14 45 45 THR CG2 C 22.769 0.089 1 15 45 45 THR N N 119.826 0.111 1 16 46 46 VAL C C 178.123 0.170 1 17 46 46 VAL CA C 66.206 0.087 1 18 46 46 VAL CB C 30.246 0.062 1 19 46 46 VAL CG1 C 23.221 0.080 2 20 46 46 VAL CG2 C 21.787 0.029 2 21 46 46 VAL N N 124.550 0.110 1 22 47 47 ALA C C 179.904 0.011 1 23 47 47 ALA CA C 56.228 0.046 1 24 47 47 ALA CB C 18.676 0.055 1 25 47 47 ALA N N 125.370 0.137 1 26 48 48 LEU C C 178.773 0.063 1 27 48 48 LEU CA C 58.234 0.052 1 28 48 48 LEU CB C 42.337 0.129 1 29 48 48 LEU CG C 28.197 0.026 1 30 48 48 LEU CD1 C 23.612 0.015 2 31 48 48 LEU N N 115.399 0.166 1 32 49 49 ARG C C 180.152 0.070 1 33 49 49 ARG CA C 59.852 0.090 1 34 49 49 ARG CB C 30.220 0.133 1 35 49 49 ARG N N 120.003 0.202 1 36 50 50 GLU C C 178.737 0.083 1 37 50 50 GLU CA C 59.653 0.101 1 38 50 50 GLU CB C 30.170 0.150 1 39 50 50 GLU CG C 37.238 0.104 1 40 50 50 GLU CD C 183.209 0.111 1 41 50 50 GLU N N 120.391 0.249 1 42 51 51 ILE C C 177.650 0.103 1 43 51 51 ILE CA C 66.476 0.053 1 44 51 51 ILE CB C 38.645 0.099 1 45 51 51 ILE CG1 C 28.342 0.074 1 46 51 51 ILE CG2 C 17.708 0.081 1 47 51 51 ILE CD1 C 13.426 0.067 1 48 51 51 ILE N N 121.479 0.185 1 49 52 52 ARG C C 179.730 0.128 1 50 52 52 ARG CA C 59.400 0.121 1 51 52 52 ARG CB C 36.845 0.000 1 52 52 52 ARG CG C 27.715 0.013 1 53 52 52 ARG CD C 43.734 0.103 1 54 52 52 ARG N N 116.021 0.190 1 55 52 52 ARG NE N 85.329 0.027 1 56 53 53 ARG C C 179.826 0.078 1 57 53 53 ARG CA C 59.249 0.097 1 58 53 53 ARG CB C 30.905 0.102 1 59 53 53 ARG CG C 26.251 0.052 1 60 53 53 ARG CD C 43.895 0.059 1 61 53 53 ARG N N 118.767 0.086 1 62 54 54 TYR C C 178.829 0.086 1 63 54 54 TYR CA C 62.030 0.069 1 64 54 54 TYR CB C 37.067 0.074 1 65 54 54 TYR N N 116.133 0.156 1 66 55 55 GLN C C 177.838 0.111 1 67 55 55 GLN CA C 58.967 0.095 1 68 55 55 GLN CB C 27.757 0.096 1 69 55 55 GLN CG C 35.760 0.058 1 70 55 55 GLN CD C 180.801 0.067 1 71 55 55 GLN N N 117.679 0.099 1 72 55 55 GLN NE2 N 106.029 0.094 1 73 56 56 LYS C C 175.895 0.086 1 74 56 56 LYS CA C 57.277 0.118 1 75 56 56 LYS CB C 33.638 0.057 1 76 56 56 LYS CG C 25.157 0.091 1 77 56 56 LYS CD C 28.914 0.000 1 78 56 56 LYS N N 118.779 0.145 1 79 57 57 SER C C 174.567 0.074 1 80 57 57 SER CA C 56.762 0.051 1 81 57 57 SER CB C 65.706 0.030 1 82 57 57 SER N N 113.329 0.076 1 83 58 58 THR C C 174.526 0.071 1 84 58 58 THR CA C 61.036 0.090 1 85 58 58 THR CB C 69.769 0.074 1 86 58 58 THR CG2 C 21.783 0.034 1 87 58 58 THR N N 108.351 0.121 1 88 59 59 GLU C C 176.170 0.092 1 89 59 59 GLU CA C 56.380 0.062 1 90 59 59 GLU CB C 29.928 0.061 1 91 59 59 GLU CG C 35.969 0.050 1 92 59 59 GLU CD C 184.488 0.007 1 93 59 59 GLU N N 124.682 0.121 1 94 60 60 LEU C C 178.583 0.055 1 95 60 60 LEU CA C 55.372 0.074 1 96 60 60 LEU CB C 40.462 0.049 1 97 60 60 LEU CG C 26.964 0.045 1 98 60 60 LEU CD1 C 21.589 0.091 2 99 60 60 LEU CD2 C 26.185 0.010 2 100 60 60 LEU N N 121.914 0.107 1 101 61 61 LEU C C 178.471 0.103 1 102 61 61 LEU CA C 56.021 0.071 1 103 61 61 LEU CB C 42.823 0.072 1 104 61 61 LEU CG C 26.512 0.099 1 105 61 61 LEU CD2 C 24.086 0.205 2 106 61 61 LEU N N 129.470 0.101 1 107 62 62 ILE C C 177.566 0.085 1 108 62 62 ILE CA C 61.211 0.054 1 109 62 62 ILE CB C 37.765 0.074 1 110 62 62 ILE CG1 C 28.970 0.049 1 111 62 62 ILE CG2 C 18.129 0.041 1 112 62 62 ILE CD1 C 13.636 0.034 1 113 62 62 ILE N N 124.331 0.122 1 114 63 63 ARG C C 176.812 0.078 1 115 63 63 ARG CA C 57.869 0.124 1 116 63 63 ARG CB C 29.141 0.045 1 117 63 63 ARG CG C 27.083 0.203 1 118 63 63 ARG CD C 43.455 0.000 1 119 63 63 ARG N N 126.793 0.151 1 120 64 64 LYS C C 180.669 0.045 1 121 64 64 LYS CA C 61.486 0.072 1 122 64 64 LYS CB C 32.257 0.082 1 123 64 64 LYS CG C 25.858 0.086 1 124 64 64 LYS CD C 29.624 0.066 1 125 64 64 LYS N N 124.470 0.124 1 126 65 65 LEU C C 176.635 0.063 1 127 65 65 LEU CA C 59.782 0.046 1 128 65 65 LEU CB C 39.529 0.029 1 129 65 65 LEU CG C 27.503 0.030 1 130 65 65 LEU CD2 C 24.313 0.000 2 131 65 65 LEU N N 122.612 0.084 1 132 66 66 PRO C C 179.329 0.137 1 133 66 66 PRO CA C 65.877 0.064 1 134 66 66 PRO CB C 31.368 0.080 1 135 66 66 PRO CG C 28.493 0.066 1 136 66 66 PRO CD C 48.893 0.059 1 137 66 66 PRO N N 132.709 0.126 1 138 67 67 PHE C C 176.104 0.093 1 139 67 67 PHE CA C 63.074 0.091 1 140 67 67 PHE CB C 38.780 0.126 1 141 67 67 PHE CD1 C 131.556 0.000 3 142 67 67 PHE CE1 C 131.043 0.000 3 143 67 67 PHE N N 118.002 0.132 1 144 68 68 GLN C C 178.184 0.047 1 145 68 68 GLN CA C 59.780 0.050 1 146 68 68 GLN CB C 28.155 0.052 1 147 68 68 GLN CG C 31.129 0.000 1 148 68 68 GLN CD C 179.821 0.000 1 149 68 68 GLN N N 119.407 0.098 1 150 69 69 ARG C C 178.551 0.260 1 151 69 69 ARG CA C 60.448 0.075 1 152 69 69 ARG CB C 31.019 0.068 1 153 69 69 ARG CG C 27.253 0.000 1 154 69 69 ARG CD C 43.367 0.000 1 155 69 69 ARG N N 116.934 0.131 1 156 70 70 LEU C C 177.374 0.091 1 157 70 70 LEU CA C 57.717 0.088 1 158 70 70 LEU CB C 41.318 0.104 1 159 70 70 LEU CG C 27.073 0.201 1 160 70 70 LEU CD1 C 22.825 0.056 2 161 70 70 LEU N N 119.827 0.110 1 162 71 71 VAL C C 177.181 0.079 1 163 71 71 VAL CA C 66.621 0.066 1 164 71 71 VAL CB C 31.485 0.087 1 165 71 71 VAL CG1 C 21.523 0.061 2 166 71 71 VAL CG2 C 24.761 0.037 2 167 71 71 VAL N N 118.065 0.132 1 168 72 72 ARG C C 178.899 0.137 1 169 72 72 ARG CA C 59.464 0.111 1 170 72 72 ARG CB C 30.078 0.041 1 171 72 72 ARG CG C 28.867 0.086 1 172 72 72 ARG CD C 43.743 0.039 1 173 72 72 ARG N N 116.348 0.115 1 174 73 73 GLU C C 178.936 0.066 1 175 73 73 GLU CA C 59.267 0.083 1 176 73 73 GLU CB C 30.227 0.104 1 177 73 73 GLU N N 121.689 0.125 1 178 74 74 ILE C C 178.515 0.085 1 179 74 74 ILE CA C 64.521 0.056 1 180 74 74 ILE CB C 38.099 0.065 1 181 74 74 ILE CG1 C 29.086 0.012 1 182 74 74 ILE CG2 C 18.263 0.053 1 183 74 74 ILE CD1 C 15.102 0.014 1 184 74 74 ILE N N 120.691 0.107 1 185 75 75 ALA C C 178.942 0.086 1 186 75 75 ALA CA C 55.431 0.073 1 187 75 75 ALA CB C 18.989 0.029 1 188 75 75 ALA N N 119.174 0.139 1 189 76 76 GLN C C 176.898 0.058 1 190 76 76 GLN CA C 57.685 0.090 1 191 76 76 GLN CB C 28.252 0.065 1 192 76 76 GLN CG C 34.222 0.037 1 193 76 76 GLN N N 115.345 0.203 1 194 77 77 ASP C C 176.762 0.093 1 195 77 77 ASP CA C 55.933 0.068 1 196 77 77 ASP CB C 40.195 0.067 1 197 77 77 ASP CG C 179.857 0.038 1 198 77 77 ASP N N 117.225 0.150 1 199 78 78 PHE CA C 58.242 0.001 1 200 78 78 PHE CB C 40.031 0.013 1 201 78 78 PHE N N 118.021 0.131 1 202 80 80 THR CA C 62.844 0.060 1 203 80 80 THR CB C 69.999 0.109 1 204 80 80 THR CG2 C 22.314 0.032 1 205 80 80 THR N N 117.614 0.000 1 206 81 81 ASP C C 178.154 0.022 1 207 81 81 ASP CA C 55.497 0.000 1 208 82 82 LEU C C 175.040 0.128 1 209 82 82 LEU CA C 54.515 0.173 1 210 82 82 LEU CB C 43.264 0.000 1 211 82 82 LEU CG C 28.333 0.044 1 212 82 82 LEU CD1 C 27.867 0.122 2 213 82 82 LEU N N 121.232 0.085 1 214 83 83 ARG C C 174.750 0.106 1 215 83 83 ARG CA C 54.465 0.136 1 216 83 83 ARG CB C 33.090 0.136 1 217 83 83 ARG CG C 28.977 0.000 1 218 83 83 ARG N N 121.388 0.192 1 219 84 84 PHE C C 176.276 0.076 1 220 84 84 PHE CA C 57.070 0.039 1 221 84 84 PHE CB C 42.695 0.073 1 222 84 84 PHE CD1 C 132.007 0.000 3 223 84 84 PHE CD2 C 131.211 0.000 3 224 84 84 PHE CE1 C 130.464 0.000 3 225 84 84 PHE CE2 C 129.931 0.000 3 226 84 84 PHE N N 119.501 0.129 1 227 85 85 GLN C C 179.273 0.081 1 228 85 85 GLN CA C 56.628 0.057 1 229 85 85 GLN CB C 29.679 0.053 1 230 85 85 GLN CG C 35.002 0.031 1 231 85 85 GLN CD C 179.756 0.056 1 232 85 85 GLN N N 120.064 0.143 1 233 85 85 GLN NE2 N 112.974 0.066 1 234 86 86 SER C C 178.921 0.027 1 235 86 86 SER CA C 62.279 0.084 1 236 86 86 SER CB C 62.715 0.000 1 237 86 86 SER N N 124.039 0.099 1 238 87 87 SER C C 176.249 0.073 1 239 87 87 SER CA C 60.904 0.066 1 240 87 87 SER CB C 62.876 0.041 1 241 87 87 SER N N 115.264 0.153 1 242 88 88 ALA C C 179.163 0.074 1 243 88 88 ALA CA C 55.527 0.083 1 244 88 88 ALA CB C 18.948 0.054 1 245 88 88 ALA N N 123.375 0.167 1 246 89 89 VAL C C 178.101 0.108 1 247 89 89 VAL CA C 67.024 0.073 1 248 89 89 VAL CB C 31.550 0.065 1 249 89 89 VAL CG1 C 22.309 0.044 2 250 89 89 VAL CG2 C 22.962 0.040 2 251 89 89 VAL N N 116.317 0.069 1 252 90 90 MET C C 177.908 0.039 1 253 90 90 MET CA C 57.664 0.057 1 254 90 90 MET CB C 31.920 0.058 1 255 90 90 MET N N 117.851 0.083 1 256 91 91 ALA C C 179.304 0.095 1 257 91 91 ALA CA C 55.248 0.064 1 258 91 91 ALA CB C 17.118 0.031 1 259 91 91 ALA N N 122.758 0.104 1 260 92 92 LEU C C 178.617 0.069 1 261 92 92 LEU CA C 58.042 0.094 1 262 92 92 LEU CB C 42.222 0.110 1 263 92 92 LEU CG C 27.031 0.000 1 264 92 92 LEU CD1 C 26.611 0.082 2 265 92 92 LEU CD2 C 25.517 0.102 2 266 92 92 LEU N N 115.980 0.168 1 267 93 93 GLN C C 178.951 0.101 1 268 93 93 GLN CA C 61.108 0.082 1 269 93 93 GLN CB C 26.805 0.050 1 270 93 93 GLN CG C 34.112 0.113 1 271 93 93 GLN CD C 175.205 0.105 1 272 93 93 GLN N N 122.924 0.093 1 273 93 93 GLN NE2 N 110.792 0.135 1 274 94 94 GLU C C 180.855 0.116 1 275 94 94 GLU CA C 59.772 0.039 1 276 94 94 GLU CB C 29.113 0.053 1 277 94 94 GLU CG C 36.200 0.102 1 278 94 94 GLU N N 118.662 0.121 1 279 95 95 ALA C C 180.775 0.074 1 280 95 95 ALA CA C 55.527 0.100 1 281 95 95 ALA CB C 20.574 0.043 1 282 95 95 ALA N N 120.190 0.093 1 283 96 96 CYS C C 176.654 0.107 1 284 96 96 CYS CA C 63.222 0.052 1 285 96 96 CYS CB C 27.865 0.051 1 286 96 96 CYS N N 118.273 0.083 1 287 97 97 GLU C C 177.984 0.065 1 288 97 97 GLU CA C 62.708 0.138 1 289 97 97 GLU CB C 28.135 0.078 1 290 97 97 GLU CD C 180.712 0.049 1 291 97 97 GLU N N 119.610 0.156 1 292 98 98 ALA C C 181.783 0.067 1 293 98 98 ALA CA C 55.349 0.058 1 294 98 98 ALA CB C 19.056 0.041 1 295 98 98 ALA N N 119.399 0.147 1 296 99 99 TYR C C 178.350 0.107 1 297 99 99 TYR CA C 60.105 0.081 1 298 99 99 TYR CB C 37.707 0.091 1 299 99 99 TYR N N 119.784 0.199 1 300 100 100 LEU C C 178.054 0.133 1 301 100 100 LEU CA C 57.494 0.090 1 302 100 100 LEU CB C 42.008 0.086 1 303 100 100 LEU CG C 27.023 0.056 1 304 100 100 LEU CD1 C 23.613 0.000 2 305 100 100 LEU CD2 C 24.914 0.000 2 306 100 100 LEU N N 120.208 0.108 1 307 101 101 VAL C C 178.564 0.067 1 308 101 101 VAL CA C 68.149 0.046 1 309 101 101 VAL CB C 31.913 0.062 1 310 101 101 VAL CG1 C 24.152 0.079 2 311 101 101 VAL CG2 C 21.863 0.054 2 312 101 101 VAL N N 120.230 0.093 1 313 102 102 GLY C C 176.260 0.048 1 314 102 102 GLY CA C 47.124 0.038 1 315 102 102 GLY N N 104.763 0.082 1 316 103 103 LEU C C 181.253 0.049 1 317 103 103 LEU CA C 57.378 0.058 1 318 103 103 LEU CB C 40.987 0.120 1 319 103 103 LEU CG C 26.905 0.114 1 320 103 103 LEU CD1 C 22.439 0.091 2 321 103 103 LEU N N 123.120 0.080 1 322 104 104 PHE C C 177.768 0.078 1 323 104 104 PHE CA C 62.524 0.075 1 324 104 104 PHE CB C 37.566 0.101 1 325 104 104 PHE CG C 138.402 0.000 1 326 104 104 PHE N N 124.012 0.149 1 327 105 105 GLU C C 179.779 0.095 1 328 105 105 GLU CA C 59.868 0.045 1 329 105 105 GLU CB C 29.635 0.143 1 330 105 105 GLU CG C 36.242 0.004 1 331 105 105 GLU CD C 183.577 0.077 1 332 105 105 GLU N N 122.212 0.117 1 333 106 106 ASP C C 178.568 0.132 1 334 106 106 ASP CA C 57.817 0.078 1 335 106 106 ASP CB C 41.337 0.081 1 336 106 106 ASP N N 120.885 0.162 1 337 107 107 THR C C 176.628 0.073 1 338 107 107 THR CA C 67.958 0.068 1 339 107 107 THR CB C 68.079 0.050 1 340 107 107 THR CG2 C 22.893 0.025 1 341 107 107 THR N N 119.539 0.127 1 342 108 108 ASN C C 177.890 0.085 1 343 108 108 ASN CA C 55.526 0.080 1 344 108 108 ASN CB C 39.172 0.039 1 345 108 108 ASN CG C 173.229 0.056 1 346 108 108 ASN N N 122.104 0.135 1 347 108 108 ASN ND2 N 109.485 0.118 1 348 109 109 LEU C C 181.088 0.067 1 349 109 109 LEU CA C 58.145 0.071 1 350 109 109 LEU CB C 41.445 0.061 1 351 109 109 LEU CG C 26.133 0.103 1 352 109 109 LEU CD1 C 21.730 0.022 2 353 109 109 LEU CD2 C 22.093 0.063 2 354 109 109 LEU N N 114.978 0.105 1 355 110 110 CYS C C 176.246 0.099 1 356 110 110 CYS CA C 64.648 0.075 1 357 110 110 CYS CB C 26.651 0.057 1 358 110 110 CYS N N 119.004 0.120 1 359 111 111 ALA C C 180.091 0.071 1 360 111 111 ALA CA C 56.195 0.049 1 361 111 111 ALA CB C 18.617 0.049 1 362 111 111 ALA N N 125.913 0.091 1 363 112 112 ILE C C 181.769 0.061 1 364 112 112 ILE CA C 64.469 0.058 1 365 112 112 ILE CB C 39.223 0.082 1 366 112 112 ILE CG1 C 28.190 0.000 1 367 112 112 ILE CG2 C 17.499 0.050 1 368 112 112 ILE CD1 C 14.529 0.030 1 369 112 112 ILE N N 119.272 0.120 1 370 113 113 HIS C C 175.973 0.093 1 371 113 113 HIS CA C 59.906 0.048 1 372 113 113 HIS CB C 32.836 0.050 1 373 113 113 HIS CG C 130.569 0.007 1 374 113 113 HIS CD2 C 117.152 0.000 1 375 113 113 HIS CE1 C 137.779 0.045 1 376 113 113 HIS N N 124.086 0.073 1 377 114 114 ALA C C 175.315 0.048 1 378 114 114 ALA CA C 51.117 0.040 1 379 114 114 ALA CB C 19.129 0.050 1 380 114 114 ALA N N 118.057 0.083 1 381 115 115 LYS C C 175.442 0.099 1 382 115 115 LYS CA C 57.380 0.049 1 383 115 115 LYS CB C 28.745 0.060 1 384 115 115 LYS CG C 25.600 0.076 1 385 115 115 LYS CD C 29.566 0.000 1 386 115 115 LYS N N 113.900 0.052 1 387 116 116 ARG C C 175.590 0.066 1 388 116 116 ARG CA C 55.210 0.088 1 389 116 116 ARG CB C 36.866 0.086 1 390 116 116 ARG CG C 32.430 0.095 1 391 116 116 ARG CD C 44.021 0.053 1 392 116 116 ARG N N 118.782 0.136 1 393 117 117 VAL C C 174.101 0.075 1 394 117 117 VAL CA C 60.766 0.068 1 395 117 117 VAL CB C 32.786 0.075 1 396 117 117 VAL CG1 C 18.728 0.042 2 397 117 117 VAL CG2 C 21.805 0.033 2 398 117 117 VAL N N 108.795 0.115 1 399 118 118 THR C C 174.731 0.057 1 400 118 118 THR CA C 61.092 0.050 1 401 118 118 THR CB C 69.854 0.064 1 402 118 118 THR CG2 C 20.180 0.046 1 403 118 118 THR N N 119.715 0.056 1 404 119 119 ILE C C 175.564 0.073 1 405 119 119 ILE CA C 60.994 0.056 1 406 119 119 ILE CB C 39.783 0.065 1 407 119 119 ILE CG1 C 24.643 0.101 1 408 119 119 ILE CG2 C 19.376 0.029 1 409 119 119 ILE CD1 C 16.472 0.052 1 410 119 119 ILE N N 117.785 0.088 1 411 120 120 MET C C 175.942 0.082 1 412 120 120 MET CA C 54.142 0.081 1 413 120 120 MET CB C 34.775 0.031 1 414 120 120 MET CG C 33.367 0.041 1 415 120 120 MET N N 122.832 0.124 1 416 121 121 PRO C C 177.549 0.057 1 417 121 121 PRO CA C 67.527 0.076 1 418 121 121 PRO CB C 31.273 0.066 1 419 121 121 PRO CG C 30.064 0.071 1 420 121 121 PRO CD C 49.999 0.064 1 421 121 121 PRO N N 136.695 0.055 1 422 122 122 LYS C C 178.590 0.063 1 423 122 122 LYS CA C 58.640 0.080 1 424 122 122 LYS CB C 31.244 0.044 1 425 122 122 LYS CG C 23.631 0.036 1 426 122 122 LYS CD C 29.561 0.025 1 427 122 122 LYS N N 112.446 0.061 1 428 123 123 ASP C C 176.874 0.089 1 429 123 123 ASP CA C 58.342 0.073 1 430 123 123 ASP CB C 43.175 0.083 1 431 123 123 ASP CG C 178.724 0.020 1 432 123 123 ASP N N 122.340 0.115 1 433 124 124 ILE C C 178.305 0.093 1 434 124 124 ILE CA C 64.418 0.043 1 435 124 124 ILE CB C 38.133 0.062 1 436 124 124 ILE CG1 C 28.991 0.039 1 437 124 124 ILE CG2 C 17.120 0.049 1 438 124 124 ILE CD1 C 13.835 0.056 1 439 124 124 ILE N N 119.493 0.161 1 440 125 125 GLN C C 179.356 0.063 1 441 125 125 GLN CA C 58.373 0.049 1 442 125 125 GLN CB C 27.370 0.082 1 443 125 125 GLN CG C 33.206 0.063 1 444 125 125 GLN CD C 179.944 0.056 1 445 125 125 GLN N N 116.891 0.117 1 446 125 125 GLN NE2 N 111.321 0.064 1 447 126 126 LEU C C 177.969 0.050 1 448 126 126 LEU CA C 58.137 0.071 1 449 126 126 LEU CB C 40.510 0.098 1 450 126 126 LEU CG C 26.805 0.063 1 451 126 126 LEU CD1 C 23.632 0.015 2 452 126 126 LEU CD2 C 25.392 0.090 2 453 126 126 LEU N N 121.810 0.197 1 454 127 127 ALA C C 180.104 0.050 1 455 127 127 ALA CA C 55.908 0.066 1 456 127 127 ALA CB C 17.718 0.040 1 457 127 127 ALA N N 120.407 0.111 1 458 128 128 ARG C C 177.887 0.051 1 459 128 128 ARG CA C 61.406 0.106 1 460 128 128 ARG CB C 29.952 0.077 1 461 128 128 ARG CD C 43.936 0.045 1 462 128 128 ARG N N 114.141 0.084 1 463 129 129 ARG C C 180.651 0.099 1 464 129 129 ARG CA C 58.562 0.057 1 465 129 129 ARG CB C 29.493 0.071 1 466 129 129 ARG CG C 27.020 0.007 1 467 129 129 ARG CD C 41.152 0.000 1 468 129 129 ARG N N 120.942 0.121 1 469 130 130 ILE C C 178.253 0.140 1 470 130 130 ILE CA C 64.427 0.067 1 471 130 130 ILE CB C 36.871 0.028 1 472 130 130 ILE CG1 C 28.958 0.041 1 473 130 130 ILE CG2 C 19.682 0.026 1 474 130 130 ILE CD1 C 13.085 0.041 1 475 130 130 ILE N N 122.458 0.093 1 476 131 131 ARG C C 177.361 0.040 1 477 131 131 ARG CA C 58.455 0.082 1 478 131 131 ARG CB C 32.575 0.044 1 479 131 131 ARG N N 117.940 0.108 1 480 132 132 GLY CA C 46.130 0.000 1 481 132 132 GLY N N 106.619 0.079 1 stop_ save_