data_27547 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments of H2A in H2A-H2B dimer ; _BMRB_accession_number 27547 _BMRB_flat_file_name bmr27547.str _Entry_type original _Submission_date 2018-07-17 _Accession_date 2018-07-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'assignment of H2A in Drosophila Melangaster H2A/H2B dimers' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Ingen' Hugo . . 2 Eerland Jelmer . . 3 Horn Velten . . 4 Svatos Alma . . 5 Zhang Heyi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 115 "13C chemical shifts" 342 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-26 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27187 'assignments of H2B in H2A/H2B dimer' 27346 'assignments of H2A in the nucleosome' stop_ _Original_release_date 2018-07-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of specific H2A K13/K15 ubiquitination by RNF168. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30988309 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horn Velten . . 2 Uckelmann Michael . . 3 Zhang Heyi . . 4 Eerland Jelmer . . 5 Aarsman Ivette . . 6 'Le Paige' Ulric . . 7 Davidovich Chen . . 8 Sixma Titia . . 9 'van Ingen' Hugo . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1751 _Page_last 1751 _Year 2019 _Details . loop_ _Keyword histone nucleosome stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'H2A/H2B dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'H2A, subunit 1' $H2A 'H2B, subunit 2' $H2B 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_H2A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H2A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; SGRGKGGKVKGKAKSRSNRA GLQFPVGRIHRLLRKGNYAE RVGAGAPVYLAAVMEYLAAE VLELAGNAARDNKKTRIIPR HLQLAIRNDEELNKLLSGVT IAQGGVLPNIQAVLLPKKTE KKA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 ARG 4 GLY 5 LYS 6 GLY 7 GLY 8 LYS 9 VAL 10 LYS 11 GLY 12 LYS 13 ALA 14 LYS 15 SER 16 ARG 17 SER 18 ASN 19 ARG 20 ALA 21 GLY 22 LEU 23 GLN 24 PHE 25 PRO 26 VAL 27 GLY 28 ARG 29 ILE 30 HIS 31 ARG 32 LEU 33 LEU 34 ARG 35 LYS 36 GLY 37 ASN 38 TYR 39 ALA 40 GLU 41 ARG 42 VAL 43 GLY 44 ALA 45 GLY 46 ALA 47 PRO 48 VAL 49 TYR 50 LEU 51 ALA 52 ALA 53 VAL 54 MET 55 GLU 56 TYR 57 LEU 58 ALA 59 ALA 60 GLU 61 VAL 62 LEU 63 GLU 64 LEU 65 ALA 66 GLY 67 ASN 68 ALA 69 ALA 70 ARG 71 ASP 72 ASN 73 LYS 74 LYS 75 THR 76 ARG 77 ILE 78 ILE 79 PRO 80 ARG 81 HIS 82 LEU 83 GLN 84 LEU 85 ALA 86 ILE 87 ARG 88 ASN 89 ASP 90 GLU 91 GLU 92 LEU 93 ASN 94 LYS 95 LEU 96 LEU 97 SER 98 GLY 99 VAL 100 THR 101 ILE 102 ALA 103 GLN 104 GLY 105 GLY 106 VAL 107 LEU 108 PRO 109 ASN 110 ILE 111 GLN 112 ALA 113 VAL 114 LEU 115 LEU 116 PRO 117 LYS 118 LYS 119 THR 120 GLU 121 LYS 122 LYS 123 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_H2B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H2B _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 123 _Mol_residue_sequence ; IPPKTSGKAAKKAGKAQKNI TKTDKKKKRKRKESYAIYIY KVLKQVHPDTGISSKAMSIM NSFVNDIFERIAAEASRLAH YNKRSTITSREIQTAVRLLL PGELAKHAVSEGTKAVTKYT SSK ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 PRO 3 PRO 4 LYS 5 THR 6 SER 7 GLY 8 LYS 9 ALA 10 ALA 11 LYS 12 LYS 13 ALA 14 GLY 15 LYS 16 ALA 17 GLN 18 LYS 19 ASN 20 ILE 21 THR 22 LYS 23 THR 24 ASP 25 LYS 26 LYS 27 LYS 28 LYS 29 ARG 30 LYS 31 ARG 32 LYS 33 GLU 34 SER 35 TYR 36 ALA 37 ILE 38 TYR 39 ILE 40 TYR 41 LYS 42 VAL 43 LEU 44 LYS 45 GLN 46 VAL 47 HIS 48 PRO 49 ASP 50 THR 51 GLY 52 ILE 53 SER 54 SER 55 LYS 56 ALA 57 MET 58 SER 59 ILE 60 MET 61 ASN 62 SER 63 PHE 64 VAL 65 ASN 66 ASP 67 ILE 68 PHE 69 GLU 70 ARG 71 ILE 72 ALA 73 ALA 74 GLU 75 ALA 76 SER 77 ARG 78 LEU 79 ALA 80 HIS 81 TYR 82 ASN 83 LYS 84 ARG 85 SER 86 THR 87 ILE 88 THR 89 SER 90 ARG 91 GLU 92 ILE 93 GLN 94 THR 95 ALA 96 VAL 97 ARG 98 LEU 99 LEU 100 LEU 101 PRO 102 GLY 103 GLU 104 LEU 105 ALA 106 LYS 107 HIS 108 ALA 109 VAL 110 SER 111 GLU 112 GLY 113 THR 114 LYS 115 ALA 116 VAL 117 THR 118 LYS 119 TYR 120 THR 121 SER 122 SER 123 LYS 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 $H2A 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster $H2B 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $H2A 'recombinant technology' . Escherichia coli . pET21b $H2B 'recombinant technology' . Escherichia coli . pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H2A 0.3 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' $H2B 0.3 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 90 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 100 . mM pH 5.8 . pH pressure 1 . atm temperature 273 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.25144953 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' 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 'H2A, subunit 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 2 2 GLY C C 174.075 0.000 . 2 2 2 GLY CA C 44.893 0.002 . 3 3 3 ARG H H 8.358 0.001 . 4 3 3 ARG C C 177.113 0.000 . 5 3 3 ARG CA C 55.980 0.004 . 6 3 3 ARG CB C 29.922 0.008 . 7 3 3 ARG N N 121.218 0.026 . 8 4 4 GLY H H 8.473 0.002 . 9 4 4 GLY C C 174.367 0.000 . 10 4 4 GLY CA C 44.925 0.014 . 11 4 4 GLY N N 110.575 0.012 . 12 5 5 LYS H H 8.268 0.001 . 13 5 5 LYS C C 177.487 0.000 . 14 5 5 LYS CA C 56.032 0.015 . 15 5 5 LYS CB C 32.081 0.009 . 16 5 5 LYS N N 121.521 0.017 . 17 6 6 GLY H H 8.451 0.002 . 18 6 6 GLY C C 174.765 0.000 . 19 6 6 GLY CA C 44.978 0.035 . 20 6 6 GLY N N 110.369 0.011 . 21 7 7 GLY H H 8.187 0.001 . 22 7 7 GLY C C 174.185 0.000 . 23 7 7 GLY CA C 44.799 0.008 . 24 7 7 GLY N N 109.113 0.010 . 25 8 8 LYS H H 8.144 0.001 . 26 8 8 LYS C C 176.795 0.000 . 27 8 8 LYS CA C 55.964 0.000 . 28 8 8 LYS CB C 32.212 0.020 . 29 8 8 LYS N N 121.445 0.006 . 30 9 9 VAL H H 8.092 0.001 . 31 9 9 VAL C C 176.195 0.000 . 32 9 9 VAL CA C 61.843 0.005 . 33 9 9 VAL CB C 31.934 0.009 . 34 9 9 VAL N N 121.937 0.008 . 35 10 10 LYS H H 8.382 0.002 . 36 10 10 LYS C C 177.002 0.000 . 37 10 10 LYS CA C 56.071 0.004 . 38 10 10 LYS CB C 32.209 0.008 . 39 10 10 LYS N N 126.186 0.011 . 40 11 11 GLY H H 8.334 0.001 . 41 11 11 GLY C C 174.115 0.000 . 42 11 11 GLY CA C 44.798 0.009 . 43 11 11 GLY N N 110.760 0.012 . 44 12 12 LYS H H 8.378 0.005 . 45 12 12 LYS C C 176.932 0.000 . 46 12 12 LYS CA C 55.954 0.009 . 47 12 12 LYS CB C 32.348 0.011 . 48 12 12 LYS N N 122.002 0.031 . 49 13 13 ALA H H 8.443 0.001 . 50 13 13 ALA C C 178.050 0.000 . 51 13 13 ALA CA C 52.511 0.006 . 52 13 13 ALA CB C 18.327 0.019 . 53 13 13 ALA N N 125.656 0.019 . 54 14 14 LYS H H 8.256 0.002 . 55 14 14 LYS C C 176.820 0.000 . 56 14 14 LYS CA C 56.129 0.002 . 57 14 14 LYS CB C 32.227 0.012 . 58 14 14 LYS N N 120.673 0.031 . 59 15 15 SER H H 8.213 0.002 . 60 15 15 SER C C 174.708 0.000 . 61 15 15 SER CA C 57.946 0.007 . 62 15 15 SER CB C 64.624 0.000 . 63 15 15 SER N N 117.176 0.008 . 64 16 16 ARG H H 8.300 0.008 . 65 16 16 ARG C C 176.563 0.000 . 66 16 16 ARG CA C 55.913 0.005 . 67 16 16 ARG CB C 29.858 0.024 . 68 16 16 ARG N N 123.440 0.033 . 69 17 17 SER H H 8.383 0.001 . 70 17 17 SER C C 174.573 0.000 . 71 17 17 SER CA C 58.216 0.033 . 72 17 17 SER CB C 63.086 0.000 . 73 17 17 SER N N 117.182 0.029 . 74 18 18 ASN H H 8.427 0.004 . 75 18 18 ASN C C 175.494 0.000 . 76 18 18 ASN CA C 53.142 0.015 . 77 18 18 ASN CB C 38.197 0.016 . 78 18 18 ASN N N 121.696 0.031 . 79 19 19 ARG H H 8.213 0.003 . 80 19 19 ARG C C 176.049 0.000 . 81 19 19 ARG CA C 56.071 0.005 . 82 19 19 ARG CB C 29.901 0.007 . 83 19 19 ARG N N 121.587 0.019 . 84 20 20 ALA H H 8.203 0.001 . 85 20 20 ALA C C 177.555 0.000 . 86 20 20 ALA CA C 51.974 0.001 . 87 20 20 ALA CB C 18.932 0.001 . 88 20 20 ALA N N 124.562 0.026 . 89 21 21 GLY H H 7.962 0.001 . 90 21 21 GLY C C 173.405 0.000 . 91 21 21 GLY CA C 44.294 0.013 . 92 21 21 GLY N N 107.955 0.019 . 93 22 22 LEU H H 7.971 0.001 . 94 22 22 LEU CA C 55.017 0.012 . 95 22 22 LEU CB C 41.732 0.000 . 96 22 22 LEU N N 122.043 0.012 . 97 23 23 GLN H H 10.897 0.001 . 98 23 23 GLN C C 177.662 0.000 . 99 23 23 GLN CA C 55.239 0.000 . 100 23 23 GLN CB C 29.409 0.000 . 101 23 23 GLN N N 124.050 0.002 . 102 24 24 PHE H H 8.682 0.001 . 103 24 24 PHE CA C 56.531 0.000 . 104 24 24 PHE CB C 37.765 0.000 . 105 24 24 PHE N N 121.534 0.030 . 106 25 25 PRO C C 175.739 0.000 . 107 25 25 PRO CA C 61.670 0.000 . 108 25 25 PRO CB C 29.799 0.000 . 109 26 26 VAL H H 8.023 0.001 . 110 26 26 VAL C C 177.539 0.000 . 111 26 26 VAL CA C 66.809 0.004 . 112 26 26 VAL CB C 31.328 0.011 . 113 26 26 VAL N N 128.436 0.009 . 114 27 27 GLY H H 8.654 0.002 . 115 27 27 GLY C C 177.291 0.000 . 116 27 27 GLY CA C 46.802 0.011 . 117 27 27 GLY N N 107.350 0.007 . 118 28 28 ARG H H 7.353 0.001 . 119 28 28 ARG C C 178.234 0.000 . 120 28 28 ARG CA C 57.942 0.003 . 121 28 28 ARG CB C 29.011 0.001 . 122 28 28 ARG N N 122.609 0.013 . 123 29 29 ILE H H 7.933 0.002 . 124 29 29 ILE C C 177.635 0.000 . 125 29 29 ILE CA C 64.599 0.004 . 126 29 29 ILE CB C 36.267 0.004 . 127 29 29 ILE N N 120.787 0.011 . 128 30 30 HIS H H 8.879 0.001 . 129 30 30 HIS C C 177.630 0.000 . 130 30 30 HIS CA C 59.067 0.001 . 131 30 30 HIS CB C 31.151 0.007 . 132 30 30 HIS N N 121.266 0.015 . 133 31 31 ARG H H 7.887 0.001 . 134 31 31 ARG C C 178.939 0.000 . 135 31 31 ARG CA C 59.455 0.002 . 136 31 31 ARG CB C 28.812 0.006 . 137 31 31 ARG N N 118.821 0.026 . 138 32 32 LEU H H 8.472 0.002 . 139 32 32 LEU C C 181.446 0.000 . 140 32 32 LEU CA C 57.707 0.018 . 141 32 32 LEU CB C 41.734 0.000 . 142 32 32 LEU N N 120.157 0.030 . 143 33 33 LEU H H 8.493 0.001 . 144 33 33 LEU C C 178.992 0.000 . 145 33 33 LEU CA C 57.266 0.014 . 146 33 33 LEU CB C 42.201 0.029 . 147 33 33 LEU N N 119.981 0.009 . 148 34 34 ARG H H 8.099 0.003 . 149 34 34 ARG C C 179.356 0.000 . 150 34 34 ARG CA C 58.493 0.022 . 151 34 34 ARG CB C 29.645 0.007 . 152 34 34 ARG N N 118.370 0.018 . 153 35 35 LYS H H 8.693 0.001 . 154 35 35 LYS C C 177.935 0.000 . 155 35 35 LYS CA C 57.050 0.001 . 156 35 35 LYS CB C 31.509 0.027 . 157 35 35 LYS N N 119.488 0.026 . 158 36 36 GLY H H 7.587 0.001 . 159 36 36 GLY C C 172.921 0.000 . 160 36 36 GLY CA C 45.069 0.016 . 161 36 36 GLY N N 104.728 0.015 . 162 37 37 ASN H H 7.908 0.001 . 163 37 37 ASN C C 174.684 0.000 . 164 37 37 ASN CA C 53.715 0.001 . 165 37 37 ASN CB C 36.233 0.018 . 166 37 37 ASN N N 115.611 0.015 . 167 38 38 TYR H H 8.030 0.001 . 168 38 38 TYR C C 176.549 0.000 . 169 38 38 TYR CA C 59.728 0.011 . 170 38 38 TYR CB C 38.197 0.012 . 171 38 38 TYR N N 117.590 0.011 . 172 39 39 ALA H H 8.107 0.001 . 173 39 39 ALA C C 175.764 0.000 . 174 39 39 ALA CA C 51.269 0.000 . 175 39 39 ALA CB C 20.840 0.005 . 176 39 39 ALA N N 119.202 0.009 . 177 40 40 GLU H H 8.422 0.001 . 178 40 40 GLU C C 177.083 0.000 . 179 40 40 GLU CA C 58.704 0.017 . 180 40 40 GLU CB C 29.346 0.006 . 181 40 40 GLU N N 120.646 0.006 . 182 41 41 ARG H H 7.952 0.001 . 183 41 41 ARG C C 174.281 0.000 . 184 41 41 ARG CA C 54.263 0.002 . 185 41 41 ARG CB C 33.025 0.007 . 186 41 41 ARG N N 115.848 0.023 . 187 42 42 VAL H H 8.610 0.001 . 188 42 42 VAL C C 176.515 0.000 . 189 42 42 VAL CA C 60.474 0.005 . 190 42 42 VAL CB C 33.620 0.002 . 191 42 42 VAL N N 122.292 0.002 . 192 43 43 GLY H H 9.184 0.001 . 193 43 43 GLY C C 174.262 0.000 . 194 43 43 GLY CA C 45.189 0.016 . 195 43 43 GLY N N 116.509 0.009 . 196 44 44 ALA H H 8.452 0.001 . 197 44 44 ALA C C 179.210 0.000 . 198 44 44 ALA CA C 54.599 0.017 . 199 44 44 ALA CB C 18.216 0.013 . 200 44 44 ALA N N 122.553 0.019 . 201 45 45 GLY H H 8.650 0.001 . 202 45 45 GLY C C 175.492 0.000 . 203 45 45 GLY CA C 45.339 0.012 . 204 45 45 GLY N N 105.512 0.016 . 205 46 46 ALA H H 7.464 0.001 . 206 46 46 ALA CA C 56.156 0.000 . 207 46 46 ALA CB C 15.354 0.000 . 208 46 46 ALA N N 124.481 0.013 . 209 47 47 PRO C C 177.171 0.000 . 210 47 47 PRO CA C 65.001 0.000 . 211 48 48 VAL H H 6.271 0.001 . 212 48 48 VAL C C 176.185 0.000 . 213 48 48 VAL CA C 65.376 0.001 . 214 48 48 VAL CB C 30.978 0.010 . 215 48 48 VAL N N 118.519 0.014 . 216 49 49 TYR H H 7.897 0.001 . 217 49 49 TYR C C 178.907 0.000 . 218 49 49 TYR CA C 60.120 0.002 . 219 49 49 TYR CB C 38.112 0.025 . 220 49 49 TYR N N 120.695 0.012 . 221 50 50 LEU H H 8.250 0.001 . 222 50 50 LEU C C 177.816 0.000 . 223 50 50 LEU CA C 57.662 0.016 . 224 50 50 LEU CB C 41.552 0.006 . 225 50 50 LEU N N 116.502 0.020 . 226 51 51 ALA H H 8.441 0.001 . 227 51 51 ALA C C 179.077 0.000 . 228 51 51 ALA CA C 55.261 0.008 . 229 51 51 ALA CB C 18.259 0.024 . 230 51 51 ALA N N 121.222 0.019 . 231 52 52 ALA H H 7.912 0.005 . 232 52 52 ALA C C 180.684 0.000 . 233 52 52 ALA CA C 54.466 0.007 . 234 52 52 ALA CB C 18.098 0.019 . 235 52 52 ALA N N 119.035 0.033 . 236 53 53 VAL H H 7.973 0.002 . 237 53 53 VAL C C 177.344 0.000 . 238 53 53 VAL CA C 66.875 0.001 . 239 53 53 VAL CB C 31.232 0.006 . 240 53 53 VAL N N 120.045 0.014 . 241 54 54 MET H H 8.433 0.001 . 242 54 54 MET C C 176.584 0.000 . 243 54 54 MET CA C 59.709 0.000 . 244 54 54 MET CB C 34.046 0.038 . 245 54 54 MET N N 118.877 0.018 . 246 55 55 GLU H H 7.932 0.001 . 247 55 55 GLU C C 177.097 0.000 . 248 55 55 GLU CA C 59.457 0.011 . 249 55 55 GLU CB C 28.976 0.027 . 250 55 55 GLU N N 118.784 0.021 . 251 56 56 TYR H H 7.860 0.002 . 252 56 56 TYR C C 176.770 0.000 . 253 56 56 TYR CA C 60.385 0.000 . 254 56 56 TYR CB C 37.566 0.001 . 255 56 56 TYR N N 119.160 0.021 . 256 57 57 LEU H H 7.965 0.002 . 257 57 57 LEU C C 178.794 0.000 . 258 57 57 LEU CA C 57.026 0.008 . 259 57 57 LEU CB C 41.082 0.033 . 260 57 57 LEU N N 117.670 0.016 . 261 58 58 ALA H H 8.059 0.002 . 262 58 58 ALA C C 178.524 0.000 . 263 58 58 ALA CA C 55.159 0.006 . 264 58 58 ALA CB C 15.989 0.011 . 265 58 58 ALA N N 118.994 0.018 . 266 59 59 ALA H H 8.642 0.001 . 267 59 59 ALA C C 179.377 0.000 . 268 59 59 ALA CA C 55.366 0.019 . 269 59 59 ALA CB C 16.943 0.007 . 270 59 59 ALA N N 119.970 0.022 . 271 60 60 GLU H H 8.092 0.001 . 272 60 60 GLU C C 178.814 0.000 . 273 60 60 GLU CA C 58.758 0.018 . 274 60 60 GLU CB C 28.332 0.001 . 275 60 60 GLU N N 119.732 0.017 . 276 61 61 VAL H H 7.628 0.002 . 277 61 61 VAL C C 178.177 0.000 . 278 61 61 VAL CA C 66.571 0.010 . 279 61 61 VAL CB C 31.279 0.028 . 280 61 61 VAL N N 116.867 0.013 . 281 62 62 LEU H H 8.560 0.001 . 282 62 62 LEU C C 179.875 0.000 . 283 62 62 LEU CA C 57.584 0.007 . 284 62 62 LEU CB C 41.005 0.015 . 285 62 62 LEU N N 118.145 0.017 . 286 63 63 GLU H H 9.057 0.001 . 287 63 63 GLU C C 179.992 0.000 . 288 63 63 GLU CA C 59.259 0.015 . 289 63 63 GLU CB C 28.312 0.044 . 290 63 63 GLU N N 122.318 0.038 . 291 64 64 LEU H H 7.694 0.003 . 292 64 64 LEU C C 180.831 0.000 . 293 64 64 LEU CA C 57.627 0.005 . 294 64 64 LEU CB C 41.266 0.018 . 295 64 64 LEU N N 119.838 0.030 . 296 65 65 ALA H H 9.384 0.002 . 297 65 65 ALA C C 179.698 0.000 . 298 65 65 ALA CA C 54.523 0.008 . 299 65 65 ALA CB C 18.132 0.011 . 300 65 65 ALA N N 124.595 0.013 . 301 66 66 GLY H H 8.763 0.001 . 302 66 66 GLY C C 175.667 0.000 . 303 66 66 GLY CA C 45.351 0.020 . 304 66 66 GLY N N 105.899 0.024 . 305 67 67 ASN H H 7.727 0.001 . 306 67 67 ASN C C 176.908 0.000 . 307 67 67 ASN CA C 55.117 0.000 . 308 67 67 ASN CB C 36.468 0.056 . 309 67 67 ASN N N 123.167 0.015 . 310 68 68 ALA H H 7.486 0.001 . 311 68 68 ALA C C 180.073 0.000 . 312 68 68 ALA CA C 54.466 0.004 . 313 68 68 ALA CB C 16.486 0.000 . 314 68 68 ALA N N 123.371 0.015 . 315 69 69 ALA H H 7.746 0.001 . 316 69 69 ALA C C 179.246 0.000 . 317 69 69 ALA CA C 54.827 0.006 . 318 69 69 ALA CB C 16.285 0.000 . 319 69 69 ALA N N 122.444 0.021 . 320 70 70 ARG H H 7.738 0.002 . 321 70 70 ARG C C 181.333 0.000 . 322 70 70 ARG CA C 58.731 0.011 . 323 70 70 ARG CB C 28.529 0.021 . 324 70 70 ARG N N 119.444 0.021 . 325 71 71 ASP H H 8.461 0.001 . 326 71 71 ASP C C 176.906 0.000 . 327 71 71 ASP CA C 56.659 0.006 . 328 71 71 ASP CB C 39.600 0.009 . 329 71 71 ASP N N 122.841 0.016 . 330 72 72 ASN H H 7.391 0.002 . 331 72 72 ASN C C 173.370 0.000 . 332 72 72 ASN CA C 52.662 0.004 . 333 72 72 ASN CB C 40.200 0.001 . 334 72 72 ASN N N 117.150 0.008 . 335 73 73 LYS H H 8.110 0.001 . 336 73 73 LYS C C 175.542 0.000 . 337 73 73 LYS CA C 56.680 0.003 . 338 73 73 LYS CB C 27.946 0.013 . 339 73 73 LYS N N 115.771 0.014 . 340 74 74 LYS H H 8.177 0.001 . 341 74 74 LYS C C 177.087 0.000 . 342 74 74 LYS CA C 52.746 0.003 . 343 74 74 LYS CB C 33.624 0.016 . 344 74 74 LYS N N 117.212 0.020 . 345 75 75 THR H H 8.434 0.002 . 346 75 75 THR C C 173.765 0.000 . 347 75 75 THR CA C 60.900 0.012 . 348 75 75 THR CB C 68.612 0.023 . 349 75 75 THR N N 109.799 0.017 . 350 76 76 ARG H H 7.095 0.001 . 351 76 76 ARG C C 174.054 0.000 . 352 76 76 ARG CA C 54.317 0.000 . 353 76 76 ARG CB C 32.459 0.028 . 354 76 76 ARG N N 119.468 0.006 . 355 77 77 ILE H H 8.454 0.001 . 356 77 77 ILE C C 175.177 0.000 . 357 77 77 ILE CA C 61.089 0.006 . 358 77 77 ILE CB C 39.144 0.005 . 359 77 77 ILE N N 124.796 0.015 . 360 78 78 ILE H H 9.028 0.002 . 361 78 78 ILE CA C 58.895 0.000 . 362 78 78 ILE CB C 36.120 0.000 . 363 78 78 ILE N N 125.193 0.014 . 364 79 79 PRO C C 177.625 0.000 . 365 79 79 PRO CA C 67.327 0.000 . 366 79 79 PRO CB C 30.274 0.000 . 367 80 80 ARG H H 8.326 0.002 . 368 80 80 ARG C C 177.769 0.000 . 369 80 80 ARG CA C 58.600 0.000 . 370 80 80 ARG CB C 29.077 0.018 . 371 80 80 ARG N N 116.322 0.020 . 372 81 81 HIS H H 7.379 0.001 . 373 81 81 HIS C C 178.428 0.000 . 374 81 81 HIS CA C 58.169 0.005 . 375 81 81 HIS CB C 31.780 0.025 . 376 81 81 HIS N N 117.920 0.011 . 377 82 82 LEU H H 7.109 0.001 . 378 82 82 LEU C C 177.637 0.000 . 379 82 82 LEU CA C 57.657 0.001 . 380 82 82 LEU CB C 41.021 0.007 . 381 82 82 LEU N N 116.968 0.026 . 382 83 83 GLN H H 7.931 0.001 . 383 83 83 GLN C C 178.507 0.000 . 384 83 83 GLN CA C 58.683 0.003 . 385 83 83 GLN CB C 27.758 0.012 . 386 83 83 GLN N N 116.687 0.022 . 387 84 84 LEU H H 8.126 0.002 . 388 84 84 LEU C C 178.551 0.000 . 389 84 84 LEU CA C 57.471 0.010 . 390 84 84 LEU CB C 41.278 0.013 . 391 84 84 LEU N N 119.503 0.025 . 392 85 85 ALA H H 7.706 0.001 . 393 85 85 ALA C C 179.242 0.000 . 394 85 85 ALA CA C 54.168 0.019 . 395 85 85 ALA CB C 17.715 0.009 . 396 85 85 ALA N N 120.050 0.018 . 397 86 86 ILE H H 7.590 0.001 . 398 86 86 ILE C C 176.730 0.000 . 399 86 86 ILE CA C 63.598 0.001 . 400 86 86 ILE CB C 37.263 0.001 . 401 86 86 ILE N N 113.428 0.021 . 402 87 87 ARG H H 7.843 0.002 . 403 87 87 ARG C C 178.294 0.000 . 404 87 87 ARG CA C 57.674 0.011 . 405 87 87 ARG CB C 29.169 0.000 . 406 87 87 ARG N N 115.744 0.023 . 407 88 88 ASN H H 7.580 0.001 . 408 88 88 ASN C C 174.016 0.000 . 409 88 88 ASN CA C 53.293 0.003 . 410 88 88 ASN CB C 38.459 0.018 . 411 88 88 ASN N N 113.805 0.015 . 412 89 89 ASP H H 7.366 0.001 . 413 89 89 ASP C C 174.426 0.000 . 414 89 89 ASP CA C 53.209 0.005 . 415 89 89 ASP CB C 43.707 0.018 . 416 89 89 ASP N N 122.391 0.035 . 417 90 90 GLU H H 8.814 0.001 . 418 90 90 GLU C C 178.971 0.000 . 419 90 90 GLU CA C 59.438 0.010 . 420 90 90 GLU CB C 29.136 0.007 . 421 90 90 GLU N N 126.030 0.014 . 422 91 91 GLU H H 8.083 0.001 . 423 91 91 GLU C C 178.948 0.000 . 424 91 91 GLU CA C 59.768 0.009 . 425 91 91 GLU CB C 28.576 0.000 . 426 91 91 GLU N N 117.821 0.014 . 427 92 92 LEU H H 9.001 0.003 . 428 92 92 LEU C C 179.091 0.000 . 429 92 92 LEU CA C 57.585 0.010 . 430 92 92 LEU CB C 41.032 0.007 . 431 92 92 LEU N N 121.147 0.009 . 432 93 93 ASN H H 8.795 0.002 . 433 93 93 ASN C C 178.313 0.000 . 434 93 93 ASN CA C 56.678 0.003 . 435 93 93 ASN CB C 38.416 0.011 . 436 93 93 ASN N N 118.046 0.057 . 437 94 94 LYS H H 7.534 0.002 . 438 94 94 LYS C C 179.129 0.000 . 439 94 94 LYS CA C 58.386 0.006 . 440 94 94 LYS CB C 31.755 0.015 . 441 94 94 LYS N N 118.559 0.029 . 442 95 95 LEU H H 7.991 0.001 . 443 95 95 LEU CA C 56.966 0.000 . 444 95 95 LEU CB C 42.020 0.000 . 445 95 95 LEU N N 120.222 0.009 . 446 96 96 LEU C C 178.057 0.000 . 447 96 96 LEU CA C 55.075 0.000 . 448 96 96 LEU CB C 40.475 0.000 . 449 97 97 SER H H 7.879 0.002 . 450 97 97 SER C C 175.717 0.000 . 451 97 97 SER CA C 60.422 0.017 . 452 97 97 SER CB C 62.684 0.019 . 453 97 97 SER N N 115.666 0.029 . 454 98 98 GLY H H 8.328 0.003 . 455 98 98 GLY C C 174.709 0.000 . 456 98 98 GLY CA C 45.302 0.033 . 457 98 98 GLY N N 109.937 0.023 . 458 99 99 VAL H H 7.721 0.005 . 459 99 99 VAL C C 176.331 0.000 . 460 99 99 VAL CA C 62.317 0.005 . 461 99 99 VAL CB C 31.656 0.024 . 462 99 99 VAL N N 119.478 0.017 . 463 100 100 THR H H 8.128 0.002 . 464 100 100 THR C C 174.886 0.000 . 465 100 100 THR CA C 62.394 0.011 . 466 100 100 THR CB C 69.096 0.010 . 467 100 100 THR N N 118.368 0.024 . 468 101 101 ILE H H 8.125 0.001 . 469 101 101 ILE C C 176.015 0.000 . 470 101 101 ILE CA C 61.096 0.016 . 471 101 101 ILE CB C 37.688 0.003 . 472 101 101 ILE N N 123.731 0.019 . 473 102 102 ALA H H 8.151 0.001 . 474 102 102 ALA C C 177.627 0.000 . 475 102 102 ALA CA C 52.282 0.009 . 476 102 102 ALA CB C 18.460 0.000 . 477 102 102 ALA N N 126.680 0.027 . 478 103 103 GLN H H 8.211 0.003 . 479 103 103 GLN C C 176.606 0.000 . 480 103 103 GLN CA C 55.671 0.003 . 481 103 103 GLN CB C 28.630 0.013 . 482 103 103 GLN N N 119.380 0.033 . 483 104 104 GLY H H 8.291 0.002 . 484 104 104 GLY C C 174.544 0.000 . 485 104 104 GLY CA C 45.052 0.044 . 486 104 104 GLY N N 109.913 0.012 . 487 105 105 GLY H H 8.166 0.001 . 488 105 105 GLY C C 173.795 0.000 . 489 105 105 GLY CA C 44.721 0.021 . 490 105 105 GLY N N 108.984 0.011 . 491 106 106 VAL H H 7.903 0.003 . 492 106 106 VAL C C 175.988 0.000 . 493 106 106 VAL CA C 61.654 0.007 . 494 106 106 VAL CB C 32.049 0.056 . 495 106 106 VAL N N 119.203 0.028 . 496 107 107 LEU H H 8.256 0.001 . 497 107 107 LEU CA C 52.571 0.000 . 498 107 107 LEU CB C 40.826 0.000 . 499 107 107 LEU N N 126.918 0.045 . 500 108 108 PRO C C 176.632 0.000 . 501 108 108 PRO CB C 31.315 0.000 . 502 109 109 ASN H H 8.379 0.001 . 503 109 109 ASN C C 175.390 0.000 . 504 109 109 ASN CA C 53.038 0.008 . 505 109 109 ASN CB C 38.088 0.033 . 506 109 109 ASN N N 118.850 0.020 . 507 110 110 ILE H H 8.008 0.001 . 508 110 110 ILE C C 176.183 0.000 . 509 110 110 ILE CA C 60.864 0.004 . 510 110 110 ILE CB C 37.739 0.031 . 511 110 110 ILE N N 121.407 0.008 . 512 111 111 GLN H H 8.281 0.001 . 513 111 111 GLN C C 175.734 0.000 . 514 111 111 GLN CA C 55.648 0.006 . 515 111 111 GLN CB C 28.619 0.001 . 516 111 111 GLN N N 123.995 0.013 . 517 112 112 ALA H H 8.134 0.001 . 518 112 112 ALA C C 177.639 0.000 . 519 112 112 ALA CA C 52.299 0.000 . 520 112 112 ALA CB C 18.431 0.009 . 521 112 112 ALA N N 125.302 0.011 . 522 113 113 VAL H H 7.915 0.003 . 523 113 113 VAL C C 175.869 0.000 . 524 113 113 VAL CA C 61.883 0.008 . 525 113 113 VAL CB C 31.967 0.000 . 526 113 113 VAL N N 119.245 0.027 . 527 114 114 LEU H H 8.129 0.001 . 528 114 114 LEU C C 176.669 0.000 . 529 114 114 LEU CA C 54.404 0.002 . 530 114 114 LEU CB C 41.376 0.004 . 531 114 114 LEU N N 126.006 0.019 . 532 115 115 LEU H H 8.073 0.001 . 533 115 115 LEU CA C 52.464 0.000 . 534 115 115 LEU CB C 40.848 0.000 . 535 115 115 LEU N N 124.913 0.007 . 536 116 116 PRO C C 176.905 0.000 . 537 116 116 PRO CA C 62.565 0.000 . 538 116 116 PRO CB C 31.290 0.000 . 539 117 117 LYS H H 8.288 0.001 . 540 117 117 LYS C C 176.784 0.000 . 541 117 117 LYS CA C 55.805 0.006 . 542 117 117 LYS CB C 32.273 0.000 . 543 117 117 LYS N N 122.189 0.003 . 544 118 118 LYS H H 8.340 0.002 . 545 118 118 LYS C C 176.676 0.000 . 546 118 118 LYS CA C 55.971 0.001 . 547 118 118 LYS CB C 32.230 0.004 . 548 118 118 LYS N N 123.723 0.009 . 549 119 119 THR H H 8.149 0.001 . 550 119 119 THR C C 174.343 0.000 . 551 119 119 THR CA C 61.380 0.006 . 552 119 119 THR CB C 69.328 0.007 . 553 119 119 THR N N 116.655 0.005 . 554 120 120 GLU H H 8.383 0.002 . 555 120 120 GLU C C 176.103 0.000 . 556 120 120 GLU CA C 55.900 0.009 . 557 120 120 GLU CB C 29.829 0.004 . 558 120 120 GLU N N 124.410 0.012 . 559 121 121 LYS H H 8.310 0.001 . 560 121 121 LYS C C 176.214 0.000 . 561 121 121 LYS CA C 55.782 0.000 . 562 121 121 LYS CB C 32.266 0.018 . 563 121 121 LYS N N 123.688 0.014 . 564 122 122 LYS H H 8.339 0.001 . 565 122 122 LYS C C 175.310 0.000 . 566 122 122 LYS CA C 55.844 0.008 . 567 122 122 LYS CB C 32.217 0.003 . 568 122 122 LYS N N 124.882 0.013 . 569 123 123 ALA H H 7.932 0.001 . 570 123 123 ALA CA C 53.415 0.000 . 571 123 123 ALA CB C 19.360 0.000 . 572 123 123 ALA N N 131.732 0.007 . stop_ save_