data_26656 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N Chemical Shift Assignments for Full-length HIV-1 Transactivator of Transcription ; _BMRB_accession_number 26656 _BMRB_flat_file_name bmr26656.str _Entry_type original _Submission_date 2015-09-11 _Accession_date 2015-09-11 _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 To Vu . . 2 O'Neil Joe . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 215 "13C chemical shifts" 326 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-09 original BMRB . stop_ _Original_release_date 2016-09-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Dynamic Landscape of the Full-Length HIV-1 Transactivator of Transcription ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26866386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 To Vu . . 2 Dzananovic Edis . . 3 McKenna Sean . . 4 O'Neil Joe . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1314 _Page_last 1325 _Year 2016 _Details . loop_ _Keyword 'HIV-1 Tat' dynamics 'hydrogen exchange' relaxation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Full-length HIV-1 Transactivator of Transcription' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tat101 $Tat101 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_Tat101 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tat101 _Molecular_mass 13670.4717 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MEPVDPRLEPWKHPGSQPKT ACTNCYCKKCCFHCQVCFIT KALGISYGRKKRRQRRRPPQ GSQTHQVSLSKQPASQPRGD PTGPKESKKKVERETETDPV D ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 GLU 23 PRO 24 VAL 25 ASP 26 PRO 27 ARG 28 LEU 29 GLU 30 PRO 31 TRP 32 LYS 33 HIS 34 PRO 35 GLY 36 SER 37 GLN 38 PRO 39 LYS 40 THR 41 ALA 42 CYS 43 THR 44 ASN 45 CYS 46 TYR 47 CYS 48 LYS 49 LYS 50 CYS 51 CYS 52 PHE 53 HIS 54 CYS 55 GLN 56 VAL 57 CYS 58 PHE 59 ILE 60 THR 61 LYS 62 ALA 63 LEU 64 GLY 65 ILE 66 SER 67 TYR 68 GLY 69 ARG 70 LYS 71 LYS 72 ARG 73 ARG 74 GLN 75 ARG 76 ARG 77 ARG 78 PRO 79 PRO 80 GLN 81 GLY 82 SER 83 GLN 84 THR 85 HIS 86 GLN 87 VAL 88 SER 89 LEU 90 SER 91 LYS 92 GLN 93 PRO 94 ALA 95 SER 96 GLN 97 PRO 98 ARG 99 GLY 100 ASP 101 PRO 102 THR 103 GLY 104 PRO 105 LYS 106 GLU 107 SER 108 LYS 109 LYS 110 LYS 111 VAL 112 GLU 113 ARG 114 GLU 115 THR 116 GLU 117 THR 118 ASP 119 PRO 120 VAL 121 ASP 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 $Tat101 HIV-1 11676 Viruses . Lentivirus HIV-1 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 $Tat101 'recombinant technology' . Escherichia coli BL21 DE3 pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15NTat101 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tat101 0.5 mM '[U-95% 13C; U-95% 15N]' DSS 75 uM 'natural abundance' 'acetic acid' 10 mM '[U-99% 2H]' TCEP 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C15NTat101 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15NTat101 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15NTat101 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $13C15NTat101 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15NTat101 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C15NTat101 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Sample need to be degassed, purged with argon. NMR Tube need to be sealed with Teflon tape.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_ _Software_label $NMRPipe $SPARKY $VNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNHA' '3D CBCA(CO)NH' '3D HN(CA)CO' stop_ loop_ _Sample_label $13C15NTat101 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Tat101 _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 170.45 . . 2 2 2 GLY CA C 43.6 . . 3 3 3 SER H H 8.681 . . 4 3 3 SER HA H 4.524 . . 5 3 3 SER C C 174.65 . . 6 3 3 SER CA C 58.34 . . 7 3 3 SER CB C 64.22 . . 8 3 3 SER N N 115.6 . . 9 4 4 SER H H 8.481 . . 10 4 4 SER HA H 4.396 . . 11 4 4 SER C C 174.55 . . 12 4 4 SER CA C 58.46 . . 13 4 4 SER CB C 64.04 . . 14 4 4 SER N N 117.9 . . 15 5 5 HIS H H 8.556 . . 16 5 5 HIS HA H 4.665 . . 17 5 5 HIS C C 174.25 . . 18 5 5 HIS CA C 55.33 . . 19 5 5 HIS CB C 29.02 . . 20 5 5 HIS N N 120 . . 21 6 6 HIS H H 8.54 . . 22 6 6 HIS HA H 4.651 . . 23 6 6 HIS C C 174.25 . . 24 6 6 HIS CA C 55.32 . . 25 6 6 HIS CB C 29.3 . . 26 6 6 HIS N N 119.2 . . 27 7 7 HIS H H 8.716 . . 28 7 7 HIS HA H 4.666 . . 29 7 7 HIS C C 174.25 . . 30 7 7 HIS CA C 55.39 . . 31 7 7 HIS CB C 29.4 . . 32 7 7 HIS N N 120 . . 33 8 8 HIS H H 8.784 . . 34 8 8 HIS HA H 4.669 . . 35 8 8 HIS C C 174.25 . . 36 8 8 HIS CA C 55.46 . . 37 8 8 HIS CB C 29.49 . . 38 8 8 HIS N N 120.4 . . 39 9 9 HIS H H 8.792 . . 40 9 9 HIS HA H 4.661 . . 41 9 9 HIS C C 174.25 . . 42 9 9 HIS CA C 55.65 . . 43 9 9 HIS CB C 29.48 . . 44 9 9 HIS N N 120.9 . . 45 10 10 HIS H H 8.769 . . 46 10 10 HIS HA H 4.72 . . 47 10 10 HIS C C 174.25 . . 48 10 10 HIS CA C 55.52 . . 49 10 10 HIS CB C 29.53 . . 50 10 10 HIS N N 121.5 . . 51 11 11 SER H H 8.564 . . 52 11 11 SER HA H 4.497 . . 53 11 11 SER C C 174.55 . . 54 11 11 SER CA C 58.43 . . 55 11 11 SER CB C 64.14 . . 56 11 11 SER N N 118.7 . . 57 12 12 SER H H 8.563 . . 58 12 12 SER HA H 4.49 . . 59 12 12 SER C C 174.95 . . 60 12 12 SER CA C 58.73 . . 61 12 12 SER CB C 64.16 . . 62 12 12 SER N N 118.4 . . 63 13 13 GLY H H 8.424 . . 64 13 13 GLY HA2 H 3.958 . . 65 13 13 GLY HA3 H 3.958 . . 66 13 13 GLY C C 173.85 . . 67 13 13 GLY CA C 45.4 . . 68 13 13 GLY N N 110.6 . . 69 14 14 LEU H H 8.115 . . 70 14 14 LEU HA H 4.365 . . 71 14 14 LEU C C 177.25 . . 72 14 14 LEU CA C 55.26 . . 73 14 14 LEU CB C 42.59 . . 74 14 14 LEU N N 121.8 . . 75 15 15 VAL H H 8.188 . . 76 15 15 VAL HA H 4.404 . . 77 15 15 VAL C C 174.55 . . 78 15 15 VAL CA C 59.99 . . 79 15 15 VAL N N 123.2 . . 80 16 16 PRO C C 177.05 . . 81 16 16 PRO CA C 63.25 . . 82 16 16 PRO CB C 32.26 . . 83 17 17 ARG H H 8.49 . . 84 17 17 ARG HA H 4.317 . . 85 17 17 ARG C C 177.15 . . 86 17 17 ARG CA C 56.59 . . 87 17 17 ARG CB C 31.05 . . 88 17 17 ARG N N 122.1 . . 89 18 18 GLY H H 8.481 . . 90 18 18 GLY HA2 H 3.982 . . 91 18 18 GLY HA3 H 3.982 . . 92 18 18 GLY C C 174.25 . . 93 18 18 GLY CA C 45.41 . . 94 18 18 GLY N N 110.4 . . 95 19 19 SER H H 8.208 . . 96 19 19 SER HA H 4.413 . . 97 19 19 SER C C 174.45 . . 98 19 19 SER CA C 58.54 . . 99 19 19 SER CB C 64.13 . . 100 19 19 SER N N 115.5 . . 101 20 20 HIS H H 8.599 . . 102 20 20 HIS HA H 4.716 . . 103 20 20 HIS C C 174.15 . . 104 20 20 HIS CA C 55.51 . . 105 20 20 HIS CB C 29.06 . . 106 20 20 HIS N N 120.2 . . 107 21 21 MET H H 8.391 . . 108 21 21 MET HA H 4.319 . . 109 21 21 MET C C 175.85 . . 110 21 21 MET CA C 55.49 . . 111 21 21 MET CB C 33.19 . . 112 21 21 MET N N 121.8 . . 113 22 22 GLU H H 8.475 . . 114 22 22 GLU HA H 4.635 . . 115 22 22 GLU CA C 54.23 . . 116 22 22 GLU N N 123.5 . . 117 23 23 PRO C C 176.75 . . 118 23 23 PRO CA C 63.16 . . 119 23 23 PRO CB C 32.24 . . 120 24 24 VAL H H 8.182 . . 121 24 24 VAL HA H 4.03 . . 122 24 24 VAL C C 175.75 . . 123 24 24 VAL CA C 62.13 . . 124 24 24 VAL CB C 33.16 . . 125 24 24 VAL N N 120.5 . . 126 25 25 ASP H H 8.387 . . 127 25 25 ASP HA H 4.854 . . 128 25 25 ASP C C 175.25 . . 129 25 25 ASP CA C 51.79 . . 130 25 25 ASP N N 125.9 . . 131 26 26 PRO C C 177.65 . . 132 26 26 PRO CA C 64.01 . . 133 26 26 PRO CB C 32.3 . . 134 27 27 ARG H H 8.377 . . 135 27 27 ARG HA H 4.143 . . 136 27 27 ARG C C 176.95 . . 137 27 27 ARG CA C 57.17 . . 138 27 27 ARG CB C 30.33 . . 139 27 27 ARG N N 118.8 . . 140 28 28 LEU H H 7.87 . . 141 28 28 LEU HA H 4.287 . . 142 28 28 LEU C C 177.05 . . 143 28 28 LEU CA C 55.08 . . 144 28 28 LEU CB C 42.32 . . 145 28 28 LEU N N 120.2 . . 146 29 29 GLU H H 7.94 . . 147 29 29 GLU HA H 4.208 . . 148 29 29 GLU C C 174.45 . . 149 29 29 GLU CA C 54.07 . . 150 29 29 GLU N N 120.4 . . 151 30 30 PRO C C 176.85 . . 152 30 30 PRO CA C 64.27 . . 153 30 30 PRO CB C 31.81 . . 154 31 31 TRP H H 7.45 . . 155 31 31 TRP HA H 4.605 . . 156 31 31 TRP C C 176.35 . . 157 31 31 TRP CA C 57.47 . . 158 31 31 TRP CB C 28.77 . . 159 31 31 TRP N N 117.6 . . 160 32 32 LYS H H 7.609 . . 161 32 32 LYS HA H 4.167 . . 162 32 32 LYS C C 175.75 . . 163 32 32 LYS CA C 56.29 . . 164 32 32 LYS CB C 33.14 . . 165 32 32 LYS N N 122.3 . . 166 33 33 HIS H H 8.096 . . 167 33 33 HIS HA H 4.861 . . 168 33 33 HIS C C 172.35 . . 169 33 33 HIS CA C 53.32 . . 170 33 33 HIS N N 119.2 . . 171 34 34 PRO C C 177.75 . . 172 34 34 PRO CA C 63.76 . . 173 34 34 PRO CB C 32.27 . . 174 35 35 GLY H H 8.601 . . 175 35 35 GLY HA2 H 4.012 . . 176 35 35 GLY HA3 H 4.012 . . 177 35 35 GLY C C 174.35 . . 178 35 35 GLY CA C 45.42 . . 179 35 35 GLY N N 109.8 . . 180 36 36 SER H H 8.186 . . 181 36 36 SER HA H 4.467 . . 182 36 36 SER C C 174.35 . . 183 36 36 SER CA C 58.4 . . 184 36 36 SER CB C 64.17 . . 185 36 36 SER N N 115.4 . . 186 37 37 GLN H H 8.426 . . 187 37 37 GLN HA H 4.611 . . 188 37 37 GLN C C 174.05 . . 189 37 37 GLN CA C 53.95 . . 190 37 37 GLN N N 123 . . 191 39 39 LYS H H 8.52 . . 192 39 39 LYS HA H 4.341 . . 193 39 39 LYS C C 177.05 . . 194 39 39 LYS CA C 56.7 . . 195 39 39 LYS CB C 33.13 . . 196 39 39 LYS N N 121.9 . . 197 40 40 THR H H 8.068 . . 198 40 40 THR HA H 4.309 . . 199 40 40 THR C C 174.25 . . 200 40 40 THR CA C 61.81 . . 201 40 40 THR CB C 70.19 . . 202 40 40 THR N N 115 . . 203 41 41 ALA H H 8.36 . . 204 41 41 ALA HA H 4.363 . . 205 41 41 ALA C C 177.65 . . 206 41 41 ALA CA C 52.72 . . 207 41 41 ALA CB C 19.52 . . 208 41 41 ALA N N 126.4 . . 209 42 42 CYS H H 8.39 . . 210 42 42 CYS HA H 4.559 . . 211 42 42 CYS C C 175.05 . . 212 42 42 CYS CA C 58.72 . . 213 42 42 CYS CB C 28.17 . . 214 42 42 CYS N N 118.9 . . 215 43 43 THR H H 8.264 . . 216 43 43 THR HA H 4.356 . . 217 43 43 THR C C 174.45 . . 218 43 43 THR CA C 62.18 . . 219 43 43 THR CB C 69.93 . . 220 43 43 THR N N 116.4 . . 221 44 44 ASN H H 8.408 . . 222 44 44 ASN HA H 4.712 . . 223 44 44 ASN C C 175.15 . . 224 44 44 ASN CA C 53.53 . . 225 44 44 ASN CB C 39.03 . . 226 44 44 ASN N N 121 . . 227 45 45 CYS H H 8.231 . . 228 45 45 CYS HA H 4.44 . . 229 45 45 CYS C C 174.35 . . 230 45 45 CYS CA C 58.77 . . 231 45 45 CYS CB C 28.13 . . 232 45 45 CYS N N 119.2 . . 233 46 46 TYR H H 8.276 . . 234 46 46 TYR HA H 4.585 . . 235 46 46 TYR C C 175.65 . . 236 46 46 TYR CA C 58.25 . . 237 46 46 TYR CB C 38.73 . . 238 46 46 TYR N N 122.6 . . 239 47 47 CYS H H 8.109 . . 240 47 47 CYS HA H 4.435 . . 241 47 47 CYS C C 174.25 . . 242 47 47 CYS CA C 58.52 . . 243 47 47 CYS CB C 28.26 . . 244 47 47 CYS N N 121.1 . . 245 48 48 LYS H H 8.317 . . 246 48 48 LYS HA H 4.252 . . 247 48 48 LYS C C 176.55 . . 248 48 48 LYS CA C 56.84 . . 249 48 48 LYS CB C 33.37 . . 250 48 48 LYS N N 124.3 . . 251 49 49 LYS H H 8.351 . . 252 49 49 LYS HA H 4.312 . . 253 49 49 LYS C C 176.55 . . 254 49 49 LYS CA C 56.65 . . 255 49 49 LYS CB C 33.26 . . 256 49 49 LYS N N 123.5 . . 257 50 50 CYS H H 8.378 . . 258 50 50 CYS HA H 4.457 . . 259 50 50 CYS C C 174.45 . . 260 50 50 CYS CA C 58.66 . . 261 50 50 CYS CB C 28.25 . . 262 50 50 CYS N N 120.6 . . 263 51 51 CYS H H 8.369 . . 264 51 51 CYS HA H 4.466 . . 265 51 51 CYS C C 174.05 . . 266 51 51 CYS CA C 58.57 . . 267 51 51 CYS CB C 28.23 . . 268 51 51 CYS N N 121.7 . . 269 52 52 PHE H H 8.259 . . 270 52 52 PHE HA H 4.598 . . 271 52 52 PHE C C 175.45 . . 272 52 52 PHE CA C 57.94 . . 273 52 52 PHE CB C 39.96 . . 274 52 52 PHE N N 122.8 . . 275 53 53 HIS H H 8.453 . . 276 53 53 HIS HA H 4.642 . . 277 53 53 HIS C C 173.85 . . 278 53 53 HIS CA C 55.28 . . 279 53 53 HIS CB C 29.27 . . 280 53 53 HIS N N 120.8 . . 281 54 54 CYS H H 8.349 . . 282 54 54 CYS HA H 4.424 . . 283 54 54 CYS C C 174.35 . . 284 54 54 CYS CA C 58.65 . . 285 54 54 CYS CB C 28.29 . . 286 54 54 CYS N N 120.6 . . 287 55 55 GLN H H 8.576 . . 288 55 55 GLN HA H 4.32 . . 289 55 55 GLN C C 175.95 . . 290 55 55 GLN CA C 56.21 . . 291 55 55 GLN CB C 29.74 . . 292 55 55 GLN N N 123.3 . . 293 56 56 VAL H H 8.224 . . 294 56 56 VAL HA H 4.08 . . 295 56 56 VAL C C 175.85 . . 296 56 56 VAL CA C 62.66 . . 297 56 56 VAL CB C 33.13 . . 298 56 56 VAL N N 121.9 . . 299 57 57 CYS H H 8.327 . . 300 57 57 CYS HA H 4.461 . . 301 57 57 CYS C C 174.15 . . 302 57 57 CYS CA C 58.47 . . 303 57 57 CYS CB C 28.33 . . 304 57 57 CYS N N 122.9 . . 305 58 58 PHE H H 8.348 . . 306 58 58 PHE HA H 4.679 . . 307 58 58 PHE C C 175.55 . . 308 58 58 PHE CA C 57.91 . . 309 58 58 PHE CB C 39.85 . . 310 58 58 PHE N N 123.5 . . 311 59 59 ILE H H 8.103 . . 312 59 59 ILE HA H 4.193 . . 313 59 59 ILE C C 176.15 . . 314 59 59 ILE CA C 61.23 . . 315 59 59 ILE CB C 39.03 . . 316 59 59 ILE N N 122.9 . . 317 60 60 THR H H 8.156 . . 318 60 60 THR HA H 4.29 . . 319 60 60 THR C C 174.55 . . 320 60 60 THR CA C 62.15 . . 321 60 60 THR CB C 69.99 . . 322 60 60 THR N N 118.9 . . 323 61 61 LYS H H 8.282 . . 324 61 61 LYS HA H 4.273 . . 325 61 61 LYS C C 176.25 . . 326 61 61 LYS CA C 56.65 . . 327 61 61 LYS CB C 33.24 . . 328 61 61 LYS N N 124.2 . . 329 62 62 ALA H H 8.277 . . 330 62 62 ALA HA H 4.28 . . 331 62 62 ALA C C 177.75 . . 332 62 62 ALA CA C 52.69 . . 333 62 62 ALA CB C 19.29 . . 334 62 62 ALA N N 125.2 . . 335 63 63 LEU H H 8.192 . . 336 63 63 LEU HA H 4.306 . . 337 63 63 LEU C C 178.15 . . 338 63 63 LEU CA C 55.52 . . 339 63 63 LEU CB C 42.72 . . 340 63 63 LEU N N 121.5 . . 341 64 64 GLY H H 8.32 . . 342 64 64 GLY HA2 H 3.931 . . 343 64 64 GLY HA3 H 3.931 . . 344 64 64 GLY C C 174.35 . . 345 64 64 GLY CA C 45.56 . . 346 64 64 GLY N N 109.1 . . 347 65 65 ILE H H 7.931 . . 348 65 65 ILE HA H 4.141 . . 349 65 65 ILE C C 176.45 . . 350 65 65 ILE CA C 61.42 . . 351 65 65 ILE CB C 39.1 . . 352 65 65 ILE N N 119.9 . . 353 66 66 SER H H 8.299 . . 354 66 66 SER HA H 4.434 . . 355 66 66 SER C C 174.45 . . 356 66 66 SER CA C 58.28 . . 357 66 66 SER CB C 64.02 . . 358 66 66 SER N N 119.2 . . 359 67 67 TYR H H 8.219 . . 360 67 67 TYR HA H 4.537 . . 361 67 67 TYR C C 176.55 . . 362 67 67 TYR CA C 58.52 . . 363 67 67 TYR CB C 39.03 . . 364 67 67 TYR N N 122.7 . . 365 68 68 GLY H H 8.334 . . 366 68 68 GLY HA2 H 3.894 . . 367 68 68 GLY HA3 H 3.894 . . 368 68 68 GLY C C 174.25 . . 369 68 68 GLY CA C 45.65 . . 370 68 68 GLY N N 110 . . 371 69 69 ARG H H 8.134 . . 372 69 69 ARG HA H 4.296 . . 373 69 69 ARG C C 176.65 . . 374 69 69 ARG CA C 56.49 . . 375 69 69 ARG CB C 31 . . 376 69 69 ARG N N 120.6 . . 377 70 70 LYS H H 8.322 . . 378 70 70 LYS HA H 4.28 . . 379 70 70 LYS C C 176.65 . . 380 70 70 LYS CA C 56.62 . . 381 70 70 LYS CB C 33.17 . . 382 70 70 LYS N N 122.8 . . 383 71 71 LYS H H 8.324 . . 384 71 71 LYS HA H 4.274 . . 385 71 71 LYS CA C 56.55 . . 386 71 71 LYS N N 122.8 . . 387 73 73 ARG H H 8.498 . . 388 73 73 ARG C C 176.25 . . 389 73 73 ARG CA C 56.3 . . 390 73 73 ARG CB C 31.03 . . 391 73 73 ARG N N 123.3 . . 392 74 74 GLN H H 8.511 . . 393 74 74 GLN HA H 4.337 . . 394 74 74 GLN C C 175.85 . . 395 74 74 GLN CA C 55.85 . . 396 74 74 GLN CB C 30.04 . . 397 74 74 GLN N N 122.6 . . 398 75 75 ARG H H 8.525 . . 399 75 75 ARG HA H 4.32 . . 400 75 75 ARG C C 176.25 . . 401 75 75 ARG CA C 56.26 . . 402 75 75 ARG CB C 31.21 . . 403 75 75 ARG N N 123.6 . . 404 76 76 ARG H H 8.498 . . 405 76 76 ARG C C 176.15 . . 406 76 76 ARG CA C 56.15 . . 407 76 76 ARG CB C 31.17 . . 408 76 76 ARG N N 123.3 . . 409 77 77 ARG H H 8.513 . . 410 77 77 ARG HA H 4.603 . . 411 77 77 ARG C C 173.95 . . 412 77 77 ARG CA C 54.17 . . 413 77 77 ARG N N 124.5 . . 414 79 79 PRO C C 177.15 . . 415 79 79 PRO CA C 63.18 . . 416 79 79 PRO CB C 32.19 . . 417 80 80 GLN H H 8.544 . . 418 80 80 GLN HA H 4.324 . . 419 80 80 GLN C C 176.75 . . 420 80 80 GLN CA C 56.19 . . 421 80 80 GLN CB C 29.94 . . 422 80 80 GLN N N 121 . . 423 81 81 GLY H H 8.495 . . 424 81 81 GLY HA2 H 4 . . 425 81 81 GLY HA3 H 4 . . 426 81 81 GLY C C 174.35 . . 427 81 81 GLY CA C 45.44 . . 428 81 81 GLY N N 110.5 . . 429 82 82 SER H H 8.288 . . 430 82 82 SER HA H 4.436 . . 431 82 82 SER C C 174.95 . . 432 82 82 SER CA C 58.73 . . 433 82 82 SER CB C 64.07 . . 434 82 82 SER N N 115.6 . . 435 83 83 GLN H H 8.54 . . 436 83 83 GLN HA H 4.401 . . 437 83 83 GLN C C 176.35 . . 438 83 83 GLN CA C 56.11 . . 439 83 83 GLN CB C 29.54 . . 440 83 83 GLN N N 122.2 . . 441 84 84 THR H H 8.128 . . 442 84 84 THR HA H 4.27 . . 443 84 84 THR C C 174.45 . . 444 84 84 THR CA C 62.18 . . 445 84 84 THR CB C 69.97 . . 446 84 84 THR N N 114.8 . . 447 85 85 HIS H H 8.525 . . 448 85 85 HIS HA H 4.717 . . 449 85 85 HIS C C 174.15 . . 450 85 85 HIS CA C 55.36 . . 451 85 85 HIS CB C 29.11 . . 452 85 85 HIS N N 120.6 . . 453 86 86 GLN H H 8.473 . . 454 86 86 GLN HA H 4.362 . . 455 86 86 GLN C C 175.95 . . 456 86 86 GLN CA C 56.08 . . 457 86 86 GLN CB C 29.73 . . 458 86 86 GLN N N 122.5 . . 459 87 87 VAL H H 8.326 . . 460 87 87 VAL HA H 4.136 . . 461 87 87 VAL C C 176.15 . . 462 87 87 VAL CA C 62.49 . . 463 87 87 VAL CB C 33.13 . . 464 87 87 VAL N N 122.2 . . 465 88 88 SER H H 8.426 . . 466 88 88 SER HA H 4.479 . . 467 88 88 SER C C 174.65 . . 468 88 88 SER CA C 58.21 . . 469 88 88 SER CB C 63.99 . . 470 88 88 SER N N 119.7 . . 471 89 89 LEU H H 8.406 . . 472 89 89 LEU HA H 4.396 . . 473 89 89 LEU C C 177.55 . . 474 89 89 LEU CA C 55.4 . . 475 89 89 LEU CB C 42.53 . . 476 89 89 LEU N N 125.1 . . 477 90 90 SER H H 8.269 . . 478 90 90 SER HA H 4.407 . . 479 90 90 SER C C 174.55 . . 480 90 90 SER CA C 58.56 . . 481 90 90 SER CB C 64.05 . . 482 90 90 SER N N 116.5 . . 483 91 91 LYS H H 8.345 . . 484 91 91 LYS HA H 4.339 . . 485 91 91 LYS C C 176.35 . . 486 91 91 LYS CA C 56.29 . . 487 91 91 LYS CB C 33.16 . . 488 91 91 LYS N N 123.5 . . 489 92 92 GLN H H 8.359 . . 490 92 92 GLN HA H 4.591 . . 491 92 92 GLN C C 174.15 . . 492 92 92 GLN CA C 53.91 . . 493 92 92 GLN N N 122.8 . . 494 93 93 PRO C C 176.75 . . 495 93 93 PRO CA C 63.25 . . 496 93 93 PRO CB C 32.27 . . 497 94 94 ALA H H 8.459 . . 498 94 94 ALA HA H 4.315 . . 499 94 94 ALA C C 177.95 . . 500 94 94 ALA CA C 52.76 . . 501 94 94 ALA CB C 19.38 . . 502 94 94 ALA N N 124.4 . . 503 95 95 SER H H 8.243 . . 504 95 95 SER HA H 4.425 . . 505 95 95 SER C C 174.25 . . 506 95 95 SER CA C 58.24 . . 507 95 95 SER CB C 64.1 . . 508 95 95 SER N N 114.9 . . 509 96 96 GLN H H 8.339 . . 510 96 96 GLN HA H 4.649 . . 511 96 96 GLN C C 174.15 . . 512 96 96 GLN CA C 53.9 . . 513 96 96 GLN N N 123 . . 514 97 97 PRO C C 177.05 . . 515 97 97 PRO CA C 63.38 . . 516 97 97 PRO CB C 32.29 . . 517 98 98 ARG H H 8.5 . . 518 98 98 ARG HA H 4.331 . . 519 98 98 ARG C C 176.95 . . 520 98 98 ARG CA C 56.35 . . 521 98 98 ARG CB C 31.17 . . 522 98 98 ARG N N 121.6 . . 523 99 99 GLY H H 8.369 . . 524 99 99 GLY HA2 H 3.931 . . 525 99 99 GLY HA3 H 3.931 . . 526 99 99 GLY C C 173.45 . . 527 99 99 GLY CA C 45.21 . . 528 99 99 GLY N N 110 . . 529 100 100 ASP H H 8.311 . . 530 100 100 ASP HA H 4.908 . . 531 100 100 ASP C C 174.85 . . 532 100 100 ASP CA C 52.31 . . 533 100 100 ASP N N 121.2 . . 534 101 101 PRO C C 177.45 . . 535 101 101 PRO CA C 63.78 . . 536 101 101 PRO CB C 32.24 . . 537 102 102 THR H H 8.253 . . 538 102 102 THR HA H 4.356 . . 539 102 102 THR C C 175.05 . . 540 102 102 THR CA C 62.12 . . 541 102 102 THR CB C 70.03 . . 542 102 102 THR N N 113.1 . . 543 103 103 GLY H H 8.118 . . 544 103 103 GLY HA2 H 4.099 . . 545 103 103 GLY HA3 H 4.099 . . 546 103 103 GLY C C 172.05 . . 547 103 103 GLY CA C 45.19 . . 548 103 103 GLY N N 111 . . 549 104 104 PRO C C 177.45 . . 550 104 104 PRO CA C 63.42 . . 551 104 104 PRO CB C 32.29 . . 552 105 105 LYS H H 8.467 . . 553 105 105 LYS HA H 4.284 . . 554 105 105 LYS C C 176.95 . . 555 105 105 LYS CA C 56.66 . . 556 105 105 LYS CB C 33.07 . . 557 105 105 LYS N N 121.4 . . 558 106 106 GLU H H 8.352 . . 559 106 106 GLU HA H 4.349 . . 560 106 106 GLU C C 176.45 . . 561 106 106 GLU CA C 56.38 . . 562 106 106 GLU CB C 30.01 . . 563 106 106 GLU N N 121.4 . . 564 107 107 SER H H 8.38 . . 565 107 107 SER HA H 4.424 . . 566 107 107 SER C C 174.65 . . 567 107 107 SER CA C 58.61 . . 568 107 107 SER CB C 64.05 . . 569 107 107 SER N N 117.5 . . 570 108 108 LYS H H 8.312 . . 571 108 108 LYS HA H 4.337 . . 572 108 108 LYS C C 176.45 . . 573 108 108 LYS CA C 56.43 . . 574 108 108 LYS CB C 33.13 . . 575 108 108 LYS N N 123.2 . . 576 109 109 LYS H H 8.246 . . 577 109 109 LYS HA H 4.256 . . 578 109 109 LYS C C 176.55 . . 579 109 109 LYS CA C 56.62 . . 580 109 109 LYS CB C 33.2 . . 581 109 109 LYS N N 122.5 . . 582 110 110 LYS H H 8.246 . . 583 110 110 LYS C C 176.55 . . 584 110 110 LYS CA C 56.62 . . 585 110 110 LYS CB C 33.2 . . 586 110 110 LYS N N 122.5 . . 587 111 111 VAL H H 8.214 . . 588 111 111 VAL HA H 4.092 . . 589 111 111 VAL C C 176.25 . . 590 111 111 VAL CA C 62.49 . . 591 111 111 VAL CB C 32.96 . . 592 111 111 VAL N N 122.3 . . 593 112 112 GLU H H 8.474 . . 594 112 112 GLU HA H 4.36 . . 595 112 112 GLU C C 176.15 . . 596 112 112 GLU CA C 56.32 . . 597 112 112 GLU CB C 30.03 . . 598 112 112 GLU N N 125 . . 599 113 113 ARG H H 8.379 . . 600 113 113 ARG HA H 4.326 . . 601 113 113 ARG C C 176.35 . . 602 113 113 ARG CA C 56.37 . . 603 113 113 ARG CB C 33.26 . . 604 113 113 ARG N N 122.1 . . 605 114 114 GLU H H 8.405 . . 606 114 114 GLU HA H 4.456 . . 607 114 114 GLU C C 176.35 . . 608 114 114 GLU CA C 56.47 . . 609 114 114 GLU CB C 29.72 . . 610 114 114 GLU N N 123 . . 611 115 115 THR H H 8.163 . . 612 115 115 THR HA H 4.311 . . 613 115 115 THR C C 174.65 . . 614 115 115 THR CA C 62.11 . . 615 115 115 THR CB C 70.04 . . 616 115 115 THR N N 114.7 . . 617 116 116 GLU H H 8.401 . . 618 116 116 GLU HA H 4.308 . . 619 116 116 GLU C C 176.25 . . 620 116 116 GLU CA C 56.46 . . 621 116 116 GLU CB C 29.72 . . 622 116 116 GLU N N 122.8 . . 623 117 117 THR H H 8.163 . . 624 117 117 THR HA H 4.342 . . 625 117 117 THR C C 174.15 . . 626 117 117 THR CA C 61.93 . . 627 117 117 THR CB C 70.03 . . 628 117 117 THR N N 114.7 . . 629 118 118 ASP H H 8.376 . . 630 118 118 ASP HA H 4.93 . . 631 118 118 ASP C C 173.75 . . 632 118 118 ASP CA C 52.47 . . 633 118 118 ASP N N 123.5 . . 634 119 119 PRO C C 176.95 . . 635 119 119 PRO CA C 63.41 . . 636 119 119 PRO CB C 32.25 . . 637 120 120 VAL H H 8.197 . . 638 120 120 VAL HA H 4.115 . . 639 120 120 VAL C C 175.45 . . 640 120 120 VAL CA C 62.44 . . 641 120 120 VAL CB C 32.88 . . 642 120 120 VAL N N 119.4 . . 643 121 121 ASP H H 8.035 . . 644 121 121 ASP HA H 4.507 . . 645 121 121 ASP CA C 54.6 . . 646 121 121 ASP N N 126.6 . . stop_ save_