data_27187 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Drosophila melanogaster H2B ; _BMRB_accession_number 27187 _BMRB_flat_file_name bmr27187.str _Entry_type original _Submission_date 2017-07-21 _Accession_date 2017-07-21 _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 'van Ingen' Hugo . . 2 Corbeski Ivan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "13C chemical shifts" 342 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-21 update BMRB 'update entry citation' 2018-06-21 original author 'original release' stop_ _Original_release_date 2017-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; DNA repair factor APLF acts as a H2A-H2B histone chaperone through binding its DNA interaction surface ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29905837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Corbeski Ivan . . 2 Dolinar Klemen . . 3 Wienk Hans . . 4 Boelens Rolf . . 5 'van Ingen' Hugo . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 46 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7138 _Page_last 7152 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'H2A-H2B histone dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label H2B $H2B_in_the_H2A-H2B_complex H2A $H2A 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_H2B_in_the_H2A-H2B_complex _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H2B_in_the_H2A-H2B_complex _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; IPPKTSGKAAKKAGKAQKNI TKTDKKKKRKRKESYAIYIY KVLKQVHPDTGISSKAMSIM NSFVNDIFERIAAEASRLAH YNKRSTITSREIQTAVRLLL PGELAKHAVSEGTKAVTKYT SSK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ILE 2 1 PRO 3 2 PRO 4 3 LYS 5 4 THR 6 5 SER 7 6 GLY 8 7 LYS 9 8 ALA 10 9 ALA 11 10 LYS 12 11 LYS 13 12 ALA 14 13 GLY 15 14 LYS 16 15 ALA 17 16 GLN 18 17 LYS 19 18 ASN 20 19 ILE 21 20 THR 22 21 LYS 23 22 THR 24 23 ASP 25 24 LYS 26 25 LYS 27 26 LYS 28 27 LYS 29 28 ARG 30 29 LYS 31 30 ARG 32 31 LYS 33 32 GLU 34 33 SER 35 34 TYR 36 35 ALA 37 36 ILE 38 37 TYR 39 38 ILE 40 39 TYR 41 40 LYS 42 41 VAL 43 42 LEU 44 43 LYS 45 44 GLN 46 45 VAL 47 46 HIS 48 47 PRO 49 48 ASP 50 49 THR 51 50 GLY 52 51 ILE 53 52 SER 54 53 SER 55 54 LYS 56 55 ALA 57 56 MET 58 57 SER 59 58 ILE 60 59 MET 61 60 ASN 62 61 SER 63 62 PHE 64 63 VAL 65 64 ASN 66 65 ASP 67 66 ILE 68 67 PHE 69 68 GLU 70 69 ARG 71 70 ILE 72 71 ALA 73 72 ALA 74 73 GLU 75 74 ALA 76 75 SER 77 76 ARG 78 77 LEU 79 78 ALA 80 79 HIS 81 80 TYR 82 81 ASN 83 82 LYS 84 83 ARG 85 84 SER 86 85 THR 87 86 ILE 88 87 THR 89 88 SER 90 89 ARG 91 90 GLU 92 91 ILE 93 92 GLN 94 93 THR 95 94 ALA 96 95 VAL 97 96 ARG 98 97 LEU 99 98 LEU 100 99 LEU 101 100 PRO 102 101 GLY 103 102 GLU 104 103 LEU 105 104 ALA 106 105 LYS 107 106 HIS 108 107 ALA 109 108 VAL 110 109 SER 111 110 GLU 112 111 GLY 113 112 THR 114 113 LYS 115 114 ALA 116 115 VAL 117 116 THR 118 117 LYS 119 118 TYR 120 119 THR 121 120 SER 122 121 SER 123 122 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_H2A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H2A _Molecular_mass . _Mol_thiol_state 'not present' _Details . _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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $H2B_in_the_H2A-H2B_complex '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 $H2B_in_the_H2A-H2B_complex '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 $H2B_in_the_H2A-H2B_complex 500 uM '[U-100% 13C; U-100% 15N; U-100% 2H]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' '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' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 308 . 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 H 1 protons ppm 4.7 internal direct . . . 1.0 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 HNCACB' '3D HNCA' '3D HNCO' '3D HN(CO)CA' 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 H2B _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 3 PRO C C 177.192 0.00 . 2 2 3 PRO CA C 62.428 0.00 . 3 2 3 PRO CB C 31.278 0.00 . 4 3 4 LYS H H 8.343 0.00 . 5 3 4 LYS C C 177.162 0.00 . 6 3 4 LYS CA C 56.126 0.00 . 7 3 4 LYS CB C 32.069 0.00 . 8 3 4 LYS N N 121.792 0.01 . 9 6 7 GLY C C 177.744 0.00 . 10 7 8 LYS H H 8.037 0.00 . 11 7 8 LYS C C 176.71 0.00 . 12 7 8 LYS CA C 56.053 0.00 . 13 7 8 LYS CB C 32.113 0.00 . 14 7 8 LYS N N 119.812 0.00 . 15 8 9 ALA H H 8.202 0.00 . 16 8 9 ALA C C 177.637 0.00 . 17 8 9 ALA CA C 52.031 0.00 . 18 8 9 ALA CB C 18.415 0.03 . 19 8 9 ALA N N 125.265 0.01 . 20 9 10 ALA H H 8.108 0.00 . 21 9 10 ALA C C 177.92 0.01 . 22 9 10 ALA CA C 51.985 0.01 . 23 9 10 ALA CB C 18.486 0.03 . 24 9 10 ALA N N 123.866 0.01 . 25 10 11 LYS H H 8.139 0.00 . 26 10 11 LYS C C 176.791 0.00 . 27 10 11 LYS CA C 55.923 0.00 . 28 10 11 LYS CB C 32.126 0.00 . 29 10 11 LYS N N 121.2 0.03 . 30 11 12 LYS H H 8.233 0.00 . 31 11 12 LYS C C 176.387 0.04 . 32 11 12 LYS CA C 55.824 0.01 . 33 11 12 LYS CB C 32.17 0.06 . 34 11 12 LYS N N 123.311 0.00 . 35 12 13 ALA H H 8.253 0.00 . 36 12 13 ALA C C 178.269 0.00 . 37 12 13 ALA CA C 52.119 0.02 . 38 12 13 ALA CB C 18.651 0.07 . 39 12 13 ALA N N 125.996 0.01 . 40 13 14 GLY H H 8.255 0.00 . 41 13 14 GLY C C 174.236 0.00 . 42 13 14 GLY CA C 44.817 0.04 . 43 13 14 GLY N N 108.71 0.01 . 44 14 15 LYS H H 8.124 0.00 . 45 14 15 LYS C C 176.623 0.00 . 46 14 15 LYS CA C 55.844 0.05 . 47 14 15 LYS CB C 32.235 0.01 . 48 14 15 LYS N N 121.429 0.01 . 49 15 16 ALA H H 8.273 0.00 . 50 15 16 ALA C C 177.799 0.01 . 51 15 16 ALA CA C 52.095 0.02 . 52 15 16 ALA CB C 18.405 0.06 . 53 15 16 ALA N N 125.566 0.00 . 54 16 17 GLN H H 8.251 0.00 . 55 16 17 GLN C C 176.031 0.02 . 56 16 17 GLN CA C 55.374 0.02 . 57 16 17 GLN CB C 28.864 0.06 . 58 16 17 GLN N N 120.437 0.00 . 59 17 18 LYS H H 8.261 0.00 . 60 17 18 LYS C C 176.199 0.00 . 61 17 18 LYS CA C 55.931 0.03 . 62 17 18 LYS CB C 32.343 0.00 . 63 17 18 LYS N N 122.907 0.01 . 64 18 19 ASN C C 175.112 0.00 . 65 18 19 ASN CA C 52.941 0.01 . 66 18 19 ASN CB C 38.336 0.04 . 67 19 20 ILE H H 8.088 0.00 . 68 19 20 ILE C C 176.508 0.01 . 69 19 20 ILE CA C 60.768 0.01 . 70 19 20 ILE CB C 37.869 0.04 . 71 19 20 ILE N N 121.805 0.00 . 72 20 21 THR H H 8.206 0.00 . 73 20 21 THR C C 174.55 0.01 . 74 20 21 THR CA C 61.618 0.01 . 75 20 21 THR CB C 69.404 0.00 . 76 20 21 THR N N 119.264 0.01 . 77 21 22 LYS H H 8.322 0.00 . 78 21 22 LYS CA C 59.2 0.00 . 79 21 22 LYS N N 124.704 0.01 . 80 22 23 THR H H 8.034 0.00 . 81 22 23 THR N N 115.656 0.00 . 82 23 24 ASP C C 176.502 0.00 . 83 23 24 ASP CA C 53.96 0.03 . 84 23 24 ASP CB C 40.816 0.05 . 85 24 25 LYS H H 8.233 0.00 . 86 24 25 LYS C C 176.967 0.00 . 87 24 25 LYS CA C 56.241 0.01 . 88 24 25 LYS CB C 31.853 0.02 . 89 24 25 LYS N N 122.622 0.01 . 90 25 26 LYS H H 8.203 0.00 . 91 25 26 LYS C C 176.901 0.00 . 92 25 26 LYS CA C 56.165 0.00 . 93 25 26 LYS CB C 31.852 0.04 . 94 25 26 LYS N N 121.973 0.01 . 95 26 27 LYS H H 8.117 0.00 . 96 26 27 LYS C C 176.691 0.01 . 97 26 27 LYS CA C 55.959 0.01 . 98 26 27 LYS CB C 32.078 0.01 . 99 26 27 LYS N N 122.677 0.00 . 100 27 28 LYS H H 8.228 0.00 . 101 27 28 LYS C C 176.607 0.00 . 102 27 28 LYS CA C 55.838 0.01 . 103 27 28 LYS CB C 32.138 0.03 . 104 27 28 LYS N N 123.459 0.02 . 105 28 29 ARG H H 8.315 0.00 . 106 28 29 ARG C C 176.276 0.03 . 107 28 29 ARG CA C 55.546 0.02 . 108 28 29 ARG CB C 30.011 0.00 . 109 28 29 ARG N N 123.561 0.02 . 110 29 30 LYS H H 8.363 0.00 . 111 29 30 LYS C C 176.484 0.01 . 112 29 30 LYS CA C 55.808 0.03 . 113 29 30 LYS CB C 32.244 0.02 . 114 29 30 LYS N N 124.219 0.02 . 115 30 31 ARG H H 8.413 0.00 . 116 30 31 ARG C C 176.18 0.00 . 117 30 31 ARG CA C 55.582 0.02 . 118 30 31 ARG CB C 30.096 0.04 . 119 30 31 ARG N N 124.103 0.01 . 120 31 32 LYS H H 8.355 0.00 . 121 31 32 LYS C C 176.403 0.01 . 122 31 32 LYS CA C 55.342 0.03 . 123 31 32 LYS CB C 32.379 0.03 . 124 31 32 LYS N N 123.619 0.01 . 125 32 33 GLU H H 8.17 0.00 . 126 32 33 GLU C C 176.405 0.00 . 127 32 33 GLU CA C 55.336 0.02 . 128 32 33 GLU CB C 29.613 0.03 . 129 32 33 GLU N N 124.129 0.01 . 130 33 34 SER H H 8.637 0.00 . 131 33 34 SER C C 175.93 0.00 . 132 33 34 SER CA C 56.823 0.02 . 133 33 34 SER CB C 62.668 0.03 . 134 33 34 SER N N 117.819 0.01 . 135 34 35 TYR H H 9.753 0.00 . 136 34 35 TYR C C 176.049 0.01 . 137 34 35 TYR CA C 57.284 0.06 . 138 34 35 TYR CB C 37.298 0.03 . 139 34 35 TYR N N 127.249 0.01 . 140 35 36 ALA H H 7.736 0.00 . 141 35 36 ALA C C 178.743 0.00 . 142 35 36 ALA CA C 56.58 0.02 . 143 35 36 ALA CB C 18.001 0.04 . 144 35 36 ALA N N 125.101 0.01 . 145 36 37 ILE H H 8.236 0.00 . 146 36 37 ILE C C 177.173 0.00 . 147 36 37 ILE CA C 63.963 0.04 . 148 36 37 ILE CB C 36.724 0.02 . 149 36 37 ILE N N 114.142 0.01 . 150 37 38 TYR H H 6.579 0.00 . 151 37 38 TYR C C 178.019 0.01 . 152 37 38 TYR CA C 58.822 0.00 . 153 37 38 TYR CB C 36.852 0.01 . 154 37 38 TYR N N 120.509 0.02 . 155 38 39 ILE H H 8.334 0.00 . 156 38 39 ILE C C 177.841 0.01 . 157 38 39 ILE CA C 65.53 0.02 . 158 38 39 ILE CB C 36.487 0.03 . 159 38 39 ILE N N 120.222 0.01 . 160 39 40 TYR H H 8.431 0.00 . 161 39 40 TYR C C 177.78 0.01 . 162 39 40 TYR CA C 62.014 0.02 . 163 39 40 TYR CB C 37.366 0.02 . 164 39 40 TYR N N 119.345 0.01 . 165 40 41 LYS H H 7.37 0.00 . 166 40 41 LYS C C 179.771 0.01 . 167 40 41 LYS CA C 59.648 0.02 . 168 40 41 LYS CB C 31.529 0.05 . 169 40 41 LYS N N 117.369 0.01 . 170 41 42 VAL H H 7.865 0.00 . 171 41 42 VAL C C 178.401 0.02 . 172 41 42 VAL CA C 65.801 0.02 . 173 41 42 VAL CB C 30.668 0.03 . 174 41 42 VAL N N 120.216 0.01 . 175 42 43 LEU H H 8.472 0.00 . 176 42 43 LEU C C 177.5 0.03 . 177 42 43 LEU CA C 57.763 0.02 . 178 42 43 LEU CB C 39.851 0.01 . 179 42 43 LEU N N 121.661 0.01 . 180 43 44 LYS H H 7.754 0.00 . 181 43 44 LYS C C 177.846 0.00 . 182 43 44 LYS CA C 57.032 0.01 . 183 43 44 LYS CB C 31.017 0.04 . 184 43 44 LYS N N 115.198 0.01 . 185 44 45 GLN H H 7.33 0.00 . 186 44 45 GLN C C 177.793 0.00 . 187 44 45 GLN CA C 57.455 0.01 . 188 44 45 GLN CB C 28.541 0.02 . 189 44 45 GLN N N 115.333 0.01 . 190 45 46 VAL H H 7.518 0.00 . 191 45 46 VAL C C 175.642 0.01 . 192 45 46 VAL CA C 63.185 0.02 . 193 45 46 VAL CB C 32.182 0.09 . 194 45 46 VAL N N 113.412 0.01 . 195 46 47 HIS H H 8.823 0.00 . 196 46 47 HIS C C 172.901 0.00 . 197 46 47 HIS CA C 53.96 0.02 . 198 46 47 HIS N N 119.522 0.01 . 199 47 48 PRO C C 177.577 0.01 . 200 47 48 PRO CA C 64.962 0.02 . 201 47 48 PRO CB C 31.521 0.02 . 202 48 49 ASP H H 8.384 0.00 . 203 48 49 ASP C C 176.246 0.02 . 204 48 49 ASP CA C 53.355 0.01 . 205 48 49 ASP CB C 40.687 0.01 . 206 48 49 ASP N N 115.724 0.01 . 207 49 50 THR H H 7.709 0.00 . 208 49 50 THR C C 173.803 0.01 . 209 49 50 THR CA C 62.421 0.02 . 210 49 50 THR CB C 69.86 0.01 . 211 49 50 THR N N 119.073 0.01 . 212 50 51 GLY H H 8.519 0.00 . 213 50 51 GLY C C 173.189 0.01 . 214 50 51 GLY CA C 43.234 0.02 . 215 50 51 GLY N N 113.257 0.01 . 216 51 52 ILE H H 8.782 0.00 . 217 51 52 ILE C C 173.21 0.01 . 218 51 52 ILE CA C 59.627 0.01 . 219 51 52 ILE CB C 40.043 0.04 . 220 51 52 ILE N N 117.939 0.01 . 221 52 53 SER H H 8.97 0.00 . 222 52 53 SER C C 175.062 0.00 . 223 52 53 SER CA C 57.341 0.01 . 224 52 53 SER CB C 64.928 0.00 . 225 52 53 SER N N 125.091 0.01 . 226 53 54 SER H H 7.831 0.00 . 227 53 54 SER N N 113.133 0.00 . 228 54 55 LYS C C 179.734 0.01 . 229 54 55 LYS CA C 58.692 0.01 . 230 54 55 LYS CB C 31.555 0.02 . 231 55 56 ALA H H 7.567 0.00 . 232 55 56 ALA C C 178.92 0.00 . 233 55 56 ALA CA C 54.573 0.01 . 234 55 56 ALA CB C 17.489 0.03 . 235 55 56 ALA N N 121.125 0.01 . 236 56 57 MET H H 8.886 0.00 . 237 56 57 MET C C 178.078 0.01 . 238 56 57 MET CA C 57.11 0.01 . 239 56 57 MET CB C 30.456 0.03 . 240 56 57 MET N N 120.094 0.00 . 241 57 58 SER H H 8.035 0.00 . 242 57 58 SER C C 177.879 0.01 . 243 57 58 SER CA C 61.435 0.03 . 244 57 58 SER CB C 62.079 0.09 . 245 57 58 SER N N 116.144 0.00 . 246 58 59 ILE H H 7.498 0.00 . 247 58 59 ILE C C 178.589 0.00 . 248 58 59 ILE CA C 64.934 0.02 . 249 58 59 ILE CB C 36.85 0.02 . 250 58 59 ILE N N 123.07 0.01 . 251 59 60 MET H H 8.126 0.00 . 252 59 60 MET C C 178.783 0.01 . 253 59 60 MET CA C 55.498 0.01 . 254 59 60 MET CB C 28.911 0.03 . 255 59 60 MET N N 118.8 0.02 . 256 60 61 ASN H H 9.116 0.00 . 257 60 61 ASN C C 179.225 0.00 . 258 60 61 ASN CA C 57.356 0.01 . 259 60 61 ASN CB C 39.46 0.02 . 260 60 61 ASN N N 119.429 0.01 . 261 61 62 SER H H 8.441 0.00 . 262 61 62 SER C C 176.47 0.01 . 263 61 62 SER CA C 62.559 0.06 . 264 61 62 SER CB C 61.829 0.05 . 265 61 62 SER N N 119.183 0.01 . 266 62 63 PHE H H 8.508 0.00 . 267 62 63 PHE C C 177.084 0.01 . 268 62 63 PHE CA C 59.305 0.02 . 269 62 63 PHE CB C 37.604 0.03 . 270 62 63 PHE N N 122.911 0.01 . 271 63 64 VAL H H 8.352 0.00 . 272 63 64 VAL C C 177.854 0.01 . 273 63 64 VAL CA C 66.364 0.03 . 274 63 64 VAL CB C 30.462 0.02 . 275 63 64 VAL N N 116.434 0.01 . 276 64 65 ASN H H 7.9 0.00 . 277 64 65 ASN C C 176.76 0.00 . 278 64 65 ASN CA C 57.419 0.00 . 279 64 65 ASN CB C 39.994 0.02 . 280 64 65 ASN N N 117.753 0.01 . 281 65 66 ASP H H 8.303 0.00 . 282 65 66 ASP C C 178.46 0.03 . 283 65 66 ASP CA C 57.752 0.01 . 284 65 66 ASP CB C 41.237 0.03 . 285 65 66 ASP N N 120.822 0.01 . 286 66 67 ILE H H 8.108 0.00 . 287 66 67 ILE C C 177.426 0.01 . 288 66 67 ILE CA C 62.882 0.02 . 289 66 67 ILE CB C 35.603 0.03 . 290 66 67 ILE N N 118.729 0.01 . 291 67 68 PHE H H 7.863 0.00 . 292 67 68 PHE C C 175.988 0.00 . 293 67 68 PHE CA C 62.259 0.01 . 294 67 68 PHE CB C 37.504 0.01 . 295 67 68 PHE N N 119.782 0.00 . 296 68 69 GLU H H 8.368 0.00 . 297 68 69 GLU C C 180.191 0.01 . 298 68 69 GLU CA C 59.138 0.01 . 299 68 69 GLU CB C 29.016 0.04 . 300 68 69 GLU N N 117.295 0.01 . 301 69 70 ARG H H 8.554 0.00 . 302 69 70 ARG C C 179.92 0.01 . 303 69 70 ARG CA C 58.913 0.02 . 304 69 70 ARG CB C 29.937 0.03 . 305 69 70 ARG N N 118.272 0.00 . 306 70 71 ILE H H 8.089 0.00 . 307 70 71 ILE C C 177.27 0.01 . 308 70 71 ILE CA C 64.668 0.01 . 309 70 71 ILE CB C 35.795 0.02 . 310 70 71 ILE N N 118.973 0.01 . 311 71 72 ALA H H 8.459 0.00 . 312 71 72 ALA C C 179.017 0.00 . 313 71 72 ALA CA C 55.483 0.02 . 314 71 72 ALA CB C 15.688 0.05 . 315 71 72 ALA N N 122.423 0.01 . 316 72 73 ALA H H 7.876 0.00 . 317 72 73 ALA C C 181.23 0.00 . 318 72 73 ALA CA C 54.737 0.02 . 319 72 73 ALA CB C 17.687 0.04 . 320 72 73 ALA N N 117.547 0.01 . 321 73 74 GLU H H 7.558 0.00 . 322 73 74 GLU C C 178.452 0.01 . 323 73 74 GLU CA C 57.83 0.02 . 324 73 74 GLU CB C 29.106 0.03 . 325 73 74 GLU N N 120.737 0.01 . 326 74 75 ALA H H 8.811 0.00 . 327 74 75 ALA C C 179.052 0.01 . 328 74 75 ALA CA C 54.706 0.01 . 329 74 75 ALA CB C 16.977 0.03 . 330 74 75 ALA N N 121.857 0.00 . 331 75 76 SER H H 8.195 0.00 . 332 75 76 SER C C 177.587 0.00 . 333 75 76 SER CA C 60.834 0.01 . 334 75 76 SER CB C 63.06 0.01 . 335 75 76 SER N N 111.245 0.01 . 336 76 77 ARG H H 7.877 0.00 . 337 76 77 ARG C C 179.61 0.01 . 338 76 77 ARG CA C 59.554 0.04 . 339 76 77 ARG CB C 29.118 0.03 . 340 76 77 ARG N N 122.878 0.01 . 341 77 78 LEU H H 8.256 0.00 . 342 77 78 LEU C C 180.072 0.02 . 343 77 78 LEU CA C 57.317 0.01 . 344 77 78 LEU CB C 41.137 0.02 . 345 77 78 LEU N N 119.687 0.01 . 346 78 79 ALA H H 8.374 0.00 . 347 78 79 ALA C C 179.582 0.00 . 348 78 79 ALA CA C 54.652 0.01 . 349 78 79 ALA CB C 17.164 0.02 . 350 78 79 ALA N N 122.592 0.01 . 351 79 80 HIS H H 8.027 0.00 . 352 79 80 HIS C C 178.242 0.01 . 353 79 80 HIS CA C 58.702 0.01 . 354 79 80 HIS CB C 28.448 0.03 . 355 79 80 HIS N N 115.753 0.01 . 356 80 81 TYR H H 8.384 0.00 . 357 80 81 TYR C C 176.727 0.01 . 358 80 81 TYR CA C 59.892 0.01 . 359 80 81 TYR CB C 37.287 0.02 . 360 80 81 TYR N N 121.005 0.01 . 361 81 82 ASN H H 7.66 0.00 . 362 81 82 ASN C C 174.131 0.01 . 363 81 82 ASN CA C 52.737 0.02 . 364 81 82 ASN CB C 39.119 0.05 . 365 81 82 ASN N N 115.798 0.01 . 366 82 83 LYS H H 8.018 0.00 . 367 82 83 LYS C C 176.38 0.01 . 368 82 83 LYS CA C 57.4 0.01 . 369 82 83 LYS CB C 29.068 0.04 . 370 82 83 LYS N N 117.509 0.01 . 371 83 84 ARG H H 8.302 0.00 . 372 83 84 ARG C C 176.671 0.00 . 373 83 84 ARG CA C 54.382 0.00 . 374 83 84 ARG CB C 30.323 0.00 . 375 83 84 ARG N N 118.01 0.00 . 376 84 85 SER H H 8.215 0.00 . 377 84 85 SER C C 173.318 0.00 . 378 84 85 SER CA C 58.042 0.02 . 379 84 85 SER CB C 62.723 0.01 . 380 84 85 SER N N 121.527 0.00 . 381 85 86 THR H H 7.388 0.00 . 382 85 86 THR C C 173.911 0.00 . 383 85 86 THR CA C 59.865 0.02 . 384 85 86 THR CB C 70.961 0.01 . 385 85 86 THR N N 115.981 0.01 . 386 86 87 ILE H H 8.027 0.00 . 387 86 87 ILE C C 173.766 0.02 . 388 86 87 ILE CA C 61.209 0.03 . 389 86 87 ILE CB C 38.834 0.02 . 390 86 87 ILE N N 123.562 0.01 . 391 87 88 THR H H 9.314 0.00 . 392 87 88 THR C C 176.28 0.00 . 393 87 88 THR CA C 59.85 0.00 . 394 87 88 THR CB C 72.951 0.00 . 395 87 88 THR N N 120.865 0.01 . 396 88 89 SER H H 7.84 0.00 . 397 88 89 SER C C 174.681 0.00 . 398 88 89 SER CA C 62.079 0.06 . 399 88 89 SER CB C 61.412 0.09 . 400 88 89 SER N N 114.261 0.00 . 401 89 90 ARG H H 7.848 0.00 . 402 89 90 ARG C C 178.613 0.01 . 403 89 90 ARG CA C 58.949 0.01 . 404 89 90 ARG CB C 28.669 0.03 . 405 89 90 ARG N N 122.385 0.01 . 406 90 91 GLU H H 7.484 0.00 . 407 90 91 GLU C C 178.493 0.00 . 408 90 91 GLU CA C 61.11 0.02 . 409 90 91 GLU CB C 28.652 0.02 . 410 90 91 GLU N N 119.777 0.01 . 411 91 92 ILE H H 7.095 0.00 . 412 91 92 ILE C C 176.479 0.01 . 413 91 92 ILE CA C 61.945 0.02 . 414 91 92 ILE CB C 33.519 0.04 . 415 91 92 ILE N N 116.346 0.00 . 416 92 93 GLN H H 7.89 0.00 . 417 92 93 GLN C C 177.449 0.01 . 418 92 93 GLN CA C 59.606 0.01 . 419 92 93 GLN CB C 28.456 0.04 . 420 92 93 GLN N N 119.443 0.01 . 421 93 94 THR H H 8.03 0.00 . 422 93 94 THR C C 175.726 0.01 . 423 93 94 THR CA C 66.405 0.03 . 424 93 94 THR CB C 67.757 0.02 . 425 93 94 THR N N 115.455 0.01 . 426 94 95 ALA H H 7.826 0.00 . 427 94 95 ALA C C 179.039 0.01 . 428 94 95 ALA CA C 55.495 0.01 . 429 94 95 ALA CB C 18.697 0.03 . 430 94 95 ALA N N 123.127 0.01 . 431 95 96 VAL H H 8.416 0.00 . 432 95 96 VAL C C 177.123 0.01 . 433 95 96 VAL CA C 66.854 0.01 . 434 95 96 VAL CB C 30.306 0.02 . 435 95 96 VAL N N 117.811 0.01 . 436 96 97 ARG H H 7.76 0.00 . 437 96 97 ARG C C 178.357 0.01 . 438 96 97 ARG CA C 58.761 0.02 . 439 96 97 ARG CB C 29.225 0.03 . 440 96 97 ARG N N 116.913 0.01 . 441 97 98 LEU H H 7.751 0.00 . 442 97 98 LEU C C 179.296 0.01 . 443 97 98 LEU CA C 56.427 0.05 . 444 97 98 LEU CB C 41.689 0.02 . 445 97 98 LEU N N 117.966 0.01 . 446 98 99 LEU H H 7.836 0.00 . 447 98 99 LEU C C 177.379 0.01 . 448 98 99 LEU CA C 55.721 0.01 . 449 98 99 LEU CB C 43.442 0.02 . 450 98 99 LEU N N 117.422 0.01 . 451 99 100 LEU H H 8.07 0.00 . 452 99 100 LEU C C 174.341 0.00 . 453 99 100 LEU CA C 52.727 0.02 . 454 99 100 LEU CB C 39.731 0.00 . 455 99 100 LEU N N 119.771 0.01 . 456 100 101 PRO C C 177.197 0.00 . 457 100 101 PRO CA C 61.964 0.01 . 458 100 101 PRO CB C 31.334 0.04 . 459 101 102 GLY H H 8.113 0.00 . 460 101 102 GLY C C 176.162 0.00 . 461 101 102 GLY CA C 47.749 0.01 . 462 101 102 GLY N N 105.528 0.01 . 463 102 103 GLU H H 10.141 0.00 . 464 102 103 GLU C C 179.236 0.01 . 465 102 103 GLU CA C 58.618 0.02 . 466 102 103 GLU CB C 28.327 0.04 . 467 102 103 GLU N N 128.459 0.01 . 468 103 104 LEU H H 8.663 0.00 . 469 103 104 LEU C C 179.553 0.01 . 470 103 104 LEU CA C 57.471 0.01 . 471 103 104 LEU CB C 41.817 0.02 . 472 103 104 LEU N N 122.35 0.01 . 473 104 105 ALA H H 7.858 0.00 . 474 104 105 ALA C C 179.266 0.01 . 475 104 105 ALA CA C 54.922 0.02 . 476 104 105 ALA CB C 18.018 0.05 . 477 104 105 ALA N N 118.948 0.01 . 478 105 106 LYS H H 7.305 0.00 . 479 105 106 LYS C C 180.127 0.01 . 480 105 106 LYS CA C 59.206 0.08 . 481 105 106 LYS CB C 31.353 0.04 . 482 105 106 LYS N N 116.849 0.01 . 483 106 107 HIS H H 7.989 0.00 . 484 106 107 HIS C C 177.209 0.01 . 485 106 107 HIS CA C 58.538 0.02 . 486 106 107 HIS CB C 29.124 0.05 . 487 106 107 HIS N N 118.555 0.01 . 488 107 108 ALA H H 8.603 0.00 . 489 107 108 ALA C C 179.175 0.01 . 490 107 108 ALA CA C 55.283 0.01 . 491 107 108 ALA CB C 18.463 0.04 . 492 107 108 ALA N N 123.249 0.01 . 493 108 109 VAL H H 8.194 0.00 . 494 108 109 VAL C C 179.878 0.01 . 495 108 109 VAL CA C 64.174 0.01 . 496 108 109 VAL CB C 30.651 0.04 . 497 108 109 VAL N N 116.98 0.01 . 498 109 110 SER H H 7.441 0.00 . 499 109 110 SER C C 177.211 0.02 . 500 109 110 SER CA C 61.21 0.02 . 501 109 110 SER CB C 61.974 0.03 . 502 109 110 SER N N 117.633 0.01 . 503 110 111 GLU H H 8.091 0.00 . 504 110 111 GLU C C 180.148 0.00 . 505 110 111 GLU CA C 58.386 0.01 . 506 110 111 GLU CB C 27.963 0.03 . 507 110 111 GLU N N 119.815 0.01 . 508 111 112 GLY H H 8.6 0.00 . 509 111 112 GLY C C 174.847 0.01 . 510 111 112 GLY CA C 46.378 0.01 . 511 111 112 GLY N N 109.147 0.01 . 512 112 113 THR H H 7.998 0.00 . 513 112 113 THR C C 177.564 0.02 . 514 112 113 THR CA C 66.263 0.03 . 515 112 113 THR CB C 68.461 0.02 . 516 112 113 THR N N 116.629 0.00 . 517 113 114 LYS H H 7.893 0.00 . 518 113 114 LYS C C 178.887 0.00 . 519 113 114 LYS CA C 59.257 0.02 . 520 113 114 LYS CB C 31.464 0.04 . 521 113 114 LYS N N 122.849 0.01 . 522 114 115 ALA H H 7.678 0.00 . 523 114 115 ALA C C 179.921 0.01 . 524 114 115 ALA CA C 54.723 0.01 . 525 114 115 ALA CB C 18.306 0.02 . 526 114 115 ALA N N 121.386 0.01 . 527 115 116 VAL H H 8.094 0.00 . 528 115 116 VAL C C 178.941 0.01 . 529 115 116 VAL CA C 66.298 0.04 . 530 115 116 VAL CB C 30.805 0.02 . 531 115 116 VAL N N 117.361 0.03 . 532 116 117 THR H H 7.925 0.00 . 533 116 117 THR C C 175.986 0.00 . 534 116 117 THR CA C 65.58 0.09 . 535 116 117 THR CB C 68.49 0.01 . 536 116 117 THR N N 116.509 0.01 . 537 117 118 LYS H H 7.765 0.00 . 538 117 118 LYS C C 178.304 0.01 . 539 117 118 LYS CA C 58.059 0.02 . 540 117 118 LYS CB C 31.997 0.03 . 541 117 118 LYS N N 120.962 0.01 . 542 118 119 TYR H H 8.184 0.00 . 543 118 119 TYR C C 176.896 0.01 . 544 118 119 TYR CA C 59.291 0.02 . 545 118 119 TYR CB C 38.36 0.02 . 546 118 119 TYR N N 117.837 0.01 . 547 119 120 THR H H 7.873 0.00 . 548 119 120 THR C C 174.705 0.01 . 549 119 120 THR CA C 62.104 0.01 . 550 119 120 THR CB C 69.594 0.02 . 551 119 120 THR N N 112.415 0.01 . 552 120 121 SER H H 7.969 0.00 . 553 120 121 SER C C 174.572 0.00 . 554 120 121 SER CA C 58.233 0.03 . 555 120 121 SER CB C 63.35 0.01 . 556 120 121 SER N N 117.3 0.01 . 557 121 122 SER H H 8.13 0.00 . 558 121 122 SER C C 173.817 0.00 . 559 121 122 SER CA C 58.148 0.02 . 560 121 122 SER CB C 63.38 0.02 . 561 121 122 SER N N 118.366 0.00 . 562 122 123 LYS H H 7.841 0.00 . 563 122 123 LYS C C 181.411 0.00 . 564 122 123 LYS CA C 57.362 0.00 . 565 122 123 LYS CB C 32.792 0.00 . 566 122 123 LYS N N 128.173 0.01 . stop_ save_