data_6473 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and dynamic characteristics of the acid-unfolded state of hUBF HMG Box 1 provide clues for the early events in protien folding ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Xuecheng . . 2 Xu Yingqi . . 3 Zhang Jiahai . . 4 Wu Jihui . . 5 Shi Yunyu . . stop_ _BMRB_accession_number 6473 _BMRB_flat_file_name bmr6473.str _Entry_type new _Submission_date 2005-01-30 _Accession_date 2005-01-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 190 '15N chemical shifts' 91 '13C chemical shifts' 297 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-17 update author "update chemical shift reference" 2005-02-10 original author "original release" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Compact molten globule-like state of hUBF HMG Box1 at extremely low pH ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15752694 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Xuecheng . . 2 Zhang Jiahai . . 3 Li X. . . 4 Xu J. . . 5 Huang H. . . 6 Chen Q. . . 7 Wu Jihui . . 8 Shi Yunyu . . stop_ _Journal_abbreviation 'Biochim Biophys Acta' _Journal_volume 1748 _Journal_issue 1 _Page_first 66 _Page_last 73 _Year 2005 save_ ################################## # Molecular system description # ################################## save_system_acid-unfolded_hUBF_HMG_Box_1 _Saveframe_category molecular_system _Mol_system_name "acid-unfolded state of hUBF HMG Box 1" _Abbreviation_common "acid-unfolded hUBF HMG Box 1" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "hUBF HMG Box 1" $hUBF_HMG_Box_1 stop_ _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_hUBF_HMG_Box_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "human upstream binding factor high mobility group box 1" _Name_variant . _Abbreviation_common "hUBF HMG Box 1" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MKKLKKHPDFPKKPLTPYFR FFMEKRAKYAKLHPEMSNLD LTKILSKKYKELPEKKKMKY IQDFQREKQEFERNLARFRE DHPDLIQNAKKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 LEU 5 LYS 6 LYS 7 HIS 8 PRO 9 ASP 10 PHE 11 PRO 12 LYS 13 LYS 14 PRO 15 LEU 16 THR 17 PRO 18 TYR 19 PHE 20 ARG 21 PHE 22 PHE 23 MET 24 GLU 25 LYS 26 ARG 27 ALA 28 LYS 29 TYR 30 ALA 31 LYS 32 LEU 33 HIS 34 PRO 35 GLU 36 MET 37 SER 38 ASN 39 LEU 40 ASP 41 LEU 42 THR 43 LYS 44 ILE 45 LEU 46 SER 47 LYS 48 LYS 49 TYR 50 LYS 51 GLU 52 LEU 53 PRO 54 GLU 55 LYS 56 LYS 57 LYS 58 MET 59 LYS 60 TYR 61 ILE 62 GLN 63 ASP 64 PHE 65 GLN 66 ARG 67 GLU 68 LYS 69 GLN 70 GLU 71 PHE 72 GLU 73 ARG 74 ASN 75 LEU 76 ALA 77 ARG 78 PHE 79 ARG 80 GLU 81 ASP 82 HIS 83 PRO 84 ASP 85 LEU 86 ILE 87 GLN 88 ASN 89 ALA 90 LYS 91 LYS 92 LEU 93 GLU 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS stop_ _Sequence_homology_query_date 2008-06-26 _Sequence_homology_query_revised_last_date 2008-06-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1K99 "Solution Structure Of The First Hmg Box In Human Upstream Binding Factor" 100.00 99 100.00 100.00 2.72e-48 EMBL CAC34632 "upstream binding transcription factor, RNA polymerase I [Homo sapiens]" 56.57 158 100.00 100.00 2.23e-23 GenBank AAH31423 "UBTF protein [Homo sapiens]" 90.91 313 100.00 100.00 4.00e-44 GenBank EAW51620 "upstream binding transcription factor, RNA polymerase I, isoform CRA_d [Homo sapiens]" 56.57 164 100.00 100.00 2.42e-23 REF XP_001053064 "PREDICTED: similar to Nucleolar transcription factor 1 (Upstream-binding factor 1) (UBF-1) isoform 1 [Rattus norvegicus]" 57.58 186 98.25 100.00 7.34e-24 REF XP_001053137 "PREDICTED: similar to Nucleolar transcription factor 1 (Upstream-binding factor 1) (UBF-1) isoform 2 [Rattus norvegicus]" 57.58 186 98.25 100.00 7.34e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hUBF_HMG_Box_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $hUBF_HMG_Box_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hUBF_HMG_Box_1 1 mM "[U-13C; U-15N]" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.1 0.02 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H2O H 1 protons ppm 4.726 internal indirect cylindrical internal parallel 1.0 H2O C 13 protons ppm 4.726 external indirect cylindrical internal parallel 0.251493606 H2O N 15 protons ppm 4.726 external indirect cylindrical internal parallel 0.101341246 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "hUBF HMG Box 1" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET CA C 55.058 0.000 1 2 1 MET CB C 32.874 0.000 1 3 1 MET C C 172.052 0.009 1 4 1 MET HA H 4.139 0.000 1 5 2 LYS CA C 56.295 0.071 1 6 2 LYS CB C 33.215 0.024 1 7 2 LYS C C 175.728 0.013 1 8 2 LYS HA H 4.351 0.004 1 9 2 LYS H H 8.662 0.003 1 10 2 LYS N N 124.841 0.019 1 11 3 LYS CA C 56.094 0.120 1 12 3 LYS CB C 33.158 0.033 1 13 3 LYS C C 176.091 0.005 1 14 3 LYS HA H 4.295 0.005 1 15 3 LYS H H 8.420 0.004 1 16 3 LYS N N 124.022 0.045 1 17 4 LEU CA C 54.729 0.035 1 18 4 LEU CB C 42.677 0.053 1 19 4 LEU C C 177.095 0.021 1 20 4 LEU HA H 4.350 0.005 1 21 4 LEU H H 8.295 0.002 1 22 4 LEU N N 124.857 0.033 1 23 5 LYS CA C 56.041 0.105 1 24 5 LYS CB C 33.193 0.007 1 25 5 LYS C C 176.202 0.011 1 26 5 LYS HA H 4.280 0.004 1 27 5 LYS H H 8.342 0.002 1 28 5 LYS N N 123.365 0.027 1 29 6 LYS CA C 56.094 0.158 1 30 6 LYS CB C 33.057 0.122 1 31 6 LYS C C 176.052 0.012 1 32 6 LYS HA H 4.223 0.002 1 33 6 LYS H H 8.272 0.003 1 34 6 LYS N N 123.020 0.035 1 35 7 HIS CA C 53.284 0.000 1 36 7 HIS CB C 28.700 0.000 1 37 7 HIS C C 172.276 0.000 1 38 7 HIS HA H 4.935 0.004 1 39 7 HIS H H 8.507 0.003 1 40 7 HIS N N 120.594 0.035 1 41 8 PRO CA C 62.922 0.086 1 42 8 PRO CB C 32.173 0.005 1 43 8 PRO C C 176.147 0.012 1 44 8 PRO HA H 4.326 0.000 1 45 9 ASP CA C 52.586 0.038 1 46 9 ASP CB C 38.683 0.034 1 47 9 ASP C C 174.406 0.013 1 48 9 ASP HA H 4.649 0.008 1 49 9 ASP H H 8.416 0.003 1 50 9 ASP N N 120.000 0.046 1 51 10 PHE CA C 55.655 0.000 1 52 10 PHE CB C 38.900 0.000 1 53 10 PHE C C 173.759 0.000 1 54 10 PHE HA H 4.879 0.011 1 55 10 PHE H H 8.201 0.004 1 56 10 PHE N N 122.075 0.047 1 57 11 PRO CA C 62.855 0.055 1 58 11 PRO CB C 32.178 0.000 1 59 11 PRO C C 176.622 0.000 1 60 11 PRO HA H 4.413 0.000 1 61 12 LYS CA C 55.978 0.139 1 62 12 LYS CB C 33.145 0.038 1 63 12 LYS C C 176.400 0.038 1 64 12 LYS HA H 4.284 0.005 1 65 12 LYS H H 8.342 0.002 1 66 12 LYS N N 121.945 0.056 1 67 13 LYS CA C 54.377 0.000 1 68 13 LYS CB C 32.815 0.000 1 69 13 LYS C C 174.354 0.000 1 70 13 LYS HA H 4.572 0.004 1 71 13 LYS H H 8.275 0.003 1 72 13 LYS N N 124.172 0.036 1 73 14 PRO CA C 62.696 0.056 1 74 14 PRO CB C 32.227 0.009 1 75 14 PRO C C 176.671 0.000 1 76 14 PRO HA H 4.391 0.000 1 77 15 LEU CA C 55.070 0.036 1 78 15 LEU CB C 42.417 0.020 1 79 15 LEU C C 177.430 0.029 1 80 15 LEU HA H 4.345 0.008 1 81 15 LEU H H 8.362 0.003 1 82 15 LEU N N 122.709 0.043 1 83 16 THR CA C 59.711 0.000 1 84 16 THR CB C 69.585 0.000 1 85 16 THR C C 172.886 0.000 1 86 16 THR HA H 4.561 0.007 1 87 16 THR H H 8.066 0.003 1 88 16 THR N N 116.740 0.035 1 89 17 PRO CA C 63.489 0.026 1 90 17 PRO CB C 32.084 0.105 1 91 17 PRO C C 176.672 0.004 1 92 17 PRO HA H 4.301 0.000 1 93 18 TYR CA C 58.416 0.020 1 94 18 TYR CB C 38.623 0.023 1 95 18 TYR C C 175.753 0.014 1 96 18 TYR HA H 4.411 0.003 1 97 18 TYR H H 8.025 0.003 1 98 18 TYR N N 119.670 0.022 1 99 19 PHE CA C 58.327 0.048 1 100 19 PHE CB C 39.646 0.048 1 101 19 PHE C C 175.697 0.040 1 102 19 PHE HA H 4.408 0.006 1 103 19 PHE H H 7.890 0.003 1 104 19 PHE N N 121.556 0.054 1 105 20 ARG CA C 56.740 0.045 1 106 20 ARG CB C 30.644 0.007 1 107 20 ARG C C 176.098 0.019 1 108 20 ARG HA H 4.050 0.003 1 109 20 ARG H H 7.937 0.003 1 110 20 ARG N N 121.767 0.033 1 111 21 PHE CA C 58.278 0.056 1 112 21 PHE CB C 39.275 0.064 1 113 21 PHE C C 175.923 0.056 1 114 21 PHE HA H 4.436 0.004 1 115 21 PHE H H 7.887 0.002 1 116 21 PHE N N 120.126 0.022 1 117 22 PHE CA C 58.547 0.000 1 118 22 PHE CB C 39.126 0.060 1 119 22 PHE C C 175.893 0.021 1 120 22 PHE HA H 4.396 0.002 1 121 22 PHE H H 8.001 0.003 1 122 22 PHE N N 120.902 0.050 1 123 23 MET CA C 56.085 0.000 1 124 23 MET CB C 32.693 0.070 1 125 23 MET C C 176.435 0.000 1 126 23 MET HA H 4.258 0.006 1 127 23 MET H H 8.042 0.004 1 128 23 MET N N 120.847 0.031 1 129 24 GLU CA C 55.936 0.000 1 130 24 GLU CB C 28.807 0.003 1 131 24 GLU C C 176.337 0.031 1 132 24 GLU HA H 4.204 0.006 1 133 24 GLU H H 8.081 0.004 1 134 24 GLU N N 121.026 0.019 1 135 25 LYS CA C 56.936 0.000 1 136 25 LYS CB C 32.864 0.055 1 137 25 LYS C C 176.868 0.029 1 138 25 LYS HA H 4.185 0.009 1 139 25 LYS H H 8.160 0.002 1 140 25 LYS N N 122.014 0.082 1 141 26 ARG CA C 56.277 0.032 1 142 26 ARG CB C 30.772 0.009 1 143 26 ARG C C 176.349 0.027 1 144 26 ARG HA H 4.196 0.009 1 145 26 ARG H H 8.117 0.003 1 146 26 ARG N N 121.429 0.063 1 147 27 ALA CA C 52.817 0.039 1 148 27 ALA CB C 19.347 0.127 1 149 27 ALA C C 178.020 0.009 1 150 27 ALA HA H 4.215 0.006 1 151 27 ALA H H 8.155 0.004 1 152 27 ALA N N 124.808 0.029 1 153 28 LYS CA C 57.080 0.000 1 154 28 LYS CB C 32.945 0.027 1 155 28 LYS C C 176.619 0.014 1 156 28 LYS HA H 4.163 0.025 1 157 28 LYS H H 8.097 0.003 1 158 28 LYS N N 120.038 0.083 1 159 29 TYR CA C 58.096 0.074 1 160 29 TYR CB C 38.722 0.014 1 161 29 TYR C C 175.807 0.056 1 162 29 TYR HA H 4.479 0.007 1 163 29 TYR H H 7.996 0.003 1 164 29 TYR N N 120.245 0.104 1 165 30 ALA CA C 52.614 0.044 1 166 30 ALA CB C 19.565 0.157 1 167 30 ALA C C 177.575 0.022 1 168 30 ALA HA H 4.233 0.004 1 169 30 ALA H H 8.077 0.004 1 170 30 ALA N N 124.909 0.035 1 171 31 LYS CA C 56.358 0.015 1 172 31 LYS CB C 32.922 0.042 1 173 31 LYS C C 176.553 0.019 1 174 31 LYS HA H 4.191 0.005 1 175 31 LYS H H 8.004 0.004 1 176 31 LYS N N 119.819 0.040 1 177 32 LEU CA C 55.136 0.063 1 178 32 LEU CB C 42.558 0.065 1 179 32 LEU C C 176.663 0.040 1 180 32 LEU HA H 4.220 0.008 1 181 32 LEU H H 7.972 0.004 1 182 32 LEU N N 121.934 0.071 1 183 33 HIS CA C 53.127 0.000 1 184 33 HIS CB C 28.599 0.000 1 185 33 HIS C C 172.010 0.000 1 186 33 HIS HA H 4.947 0.006 1 187 33 HIS H H 8.315 0.003 1 188 33 HIS N N 118.785 0.043 1 189 34 PRO CA C 63.412 0.024 1 190 34 PRO CB C 32.734 0.076 1 191 34 PRO C C 176.911 0.009 1 192 34 PRO HA H 4.416 0.000 1 193 35 GLU CA C 55.843 0.149 1 194 35 GLU CB C 28.794 0.072 1 195 35 GLU C C 176.074 0.002 1 196 35 GLU HA H 4.365 0.004 1 197 35 GLU H H 8.511 0.005 1 198 35 GLU N N 120.693 0.047 1 199 36 MET CA C 55.469 0.033 1 200 36 MET CB C 33.071 0.077 1 201 36 MET C C 176.098 0.011 1 202 36 MET HA H 4.513 0.004 1 203 36 MET H H 8.408 0.003 1 204 36 MET N N 122.033 0.018 1 205 37 SER CA C 58.229 0.064 1 206 37 SER CB C 63.896 0.052 1 207 37 SER C C 174.292 0.009 1 208 37 SER HA H 4.438 0.010 1 209 37 SER H H 8.318 0.002 1 210 37 SER N N 116.956 0.030 1 211 38 ASN CA C 53.642 0.048 1 212 38 ASN CB C 38.534 0.017 1 213 38 ASN C C 175.514 0.015 1 214 38 ASN HA H 4.668 0.006 1 215 38 ASN H H 8.483 0.004 1 216 38 ASN N N 120.772 0.040 1 217 39 LEU CA C 55.796 0.097 1 218 39 LEU CB C 42.236 0.016 1 219 39 LEU C C 177.309 0.032 1 220 39 LEU HA H 4.255 0.007 1 221 39 LEU H H 8.134 0.003 1 222 39 LEU N N 122.079 0.068 1 223 40 ASP CA C 53.346 0.045 1 224 40 ASP CB C 37.932 0.019 1 225 40 ASP C C 175.546 0.020 1 226 40 ASP HA H 4.650 0.003 1 227 40 ASP H H 8.346 0.003 1 228 40 ASP N N 119.133 0.021 1 229 41 LEU CA C 55.919 0.117 1 230 41 LEU CB C 42.135 0.009 1 231 41 LEU C C 177.835 0.013 1 232 41 LEU HA H 4.290 0.003 1 233 41 LEU H H 8.112 0.005 1 234 41 LEU N N 122.293 0.042 1 235 42 THR CA C 62.931 0.067 1 236 42 THR CB C 69.370 0.122 1 237 42 THR C C 174.813 0.016 1 238 42 THR HA H 4.190 0.006 1 239 42 THR H H 7.990 0.004 1 240 42 THR N N 113.940 0.028 1 241 43 LYS CA C 56.703 0.079 1 242 43 LYS CB C 32.897 0.014 1 243 43 LYS C C 176.674 0.045 1 244 43 LYS HA H 4.274 0.008 1 245 43 LYS H H 8.042 0.003 1 246 43 LYS N N 123.208 0.035 1 247 44 ILE CA C 61.481 0.002 1 248 44 ILE CB C 38.395 0.022 1 249 44 ILE C C 176.544 0.046 1 250 44 ILE HA H 4.055 0.004 1 251 44 ILE H H 7.975 0.003 1 252 44 ILE N N 121.671 0.056 1 253 45 LEU CA C 55.288 0.025 1 254 45 LEU CB C 42.212 0.005 1 255 45 LEU C C 177.454 0.028 1 256 45 LEU HA H 4.342 0.004 1 257 45 LEU H H 8.257 0.004 1 258 45 LEU N N 125.689 0.040 1 259 46 SER CA C 58.527 0.062 1 260 46 SER CB C 63.748 0.046 1 261 46 SER C C 174.785 0.042 1 262 46 SER HA H 4.373 0.004 1 263 46 SER H H 8.122 0.004 1 264 46 SER N N 116.301 0.033 1 265 47 LYS CA C 56.516 0.019 1 266 47 LYS CB C 32.882 0.009 1 267 47 LYS C C 176.405 0.007 1 268 47 LYS HA H 4.242 0.008 1 269 47 LYS H H 8.183 0.002 1 270 47 LYS N N 123.164 0.028 1 271 48 LYS CA C 56.337 0.051 1 272 48 LYS CB C 32.954 0.065 1 273 48 LYS C C 176.294 0.016 1 274 48 LYS HA H 4.217 0.011 1 275 48 LYS H H 8.081 0.004 1 276 48 LYS N N 121.450 0.097 1 277 49 TYR CA C 57.782 0.143 1 278 49 TYR CB C 38.996 0.061 1 279 49 TYR C C 175.507 0.030 1 280 49 TYR HA H 4.532 0.008 1 281 49 TYR H H 8.027 0.002 1 282 49 TYR N N 120.905 0.033 1 283 50 LYS CA C 56.219 0.033 1 284 50 LYS CB C 33.210 0.026 1 285 50 LYS C C 175.791 0.042 1 286 50 LYS HA H 4.223 0.008 1 287 50 LYS H H 8.087 0.003 1 288 50 LYS N N 123.148 0.049 1 289 51 GLU CA C 55.492 0.082 1 290 51 GLU CB C 29.065 0.019 1 291 51 GLU C C 175.566 0.043 1 292 51 GLU HA H 4.324 0.004 1 293 51 GLU H H 8.168 0.005 1 294 51 GLU N N 121.612 0.035 1 295 52 LEU CA C 53.052 0.000 1 296 52 LEU CB C 41.697 0.000 1 297 52 LEU C C 175.555 0.000 1 298 52 LEU HA H 4.578 0.007 1 299 52 LEU H H 8.298 0.002 1 300 52 LEU N N 125.634 0.031 1 301 53 PRO CA C 62.947 0.079 1 302 53 PRO CB C 32.052 0.003 1 303 53 PRO C C 176.902 0.006 1 304 53 PRO HA H 4.398 0.000 1 305 54 GLU CA C 55.755 0.132 1 306 54 GLU CB C 29.109 0.015 1 307 54 GLU C C 176.169 0.010 1 308 54 GLU HA H 4.283 0.012 1 309 54 GLU H H 8.365 0.002 1 310 54 GLU N N 120.966 0.032 1 311 55 LYS CA C 56.183 0.121 1 312 55 LYS CB C 33.068 0.007 1 313 55 LYS C C 176.531 0.031 1 314 55 LYS HA H 4.260 0.017 1 315 55 LYS H H 8.362 0.002 1 316 55 LYS N N 123.139 0.054 1 317 56 LYS CA C 56.209 0.147 1 318 56 LYS CB C 33.208 0.023 1 319 56 LYS C C 176.447 0.000 1 320 56 LYS HA H 4.255 0.006 1 321 56 LYS H H 8.262 0.005 1 322 56 LYS N N 122.747 0.087 1 323 57 LYS CA C 56.271 0.085 1 324 57 LYS CB C 33.094 0.033 1 325 57 LYS C C 176.512 0.011 1 326 57 LYS HA H 4.270 0.010 1 327 57 LYS H H 8.305 0.006 1 328 57 LYS N N 123.017 0.029 1 329 58 MET CA C 55.380 0.000 1 330 58 MET CB C 33.050 0.077 1 331 58 MET C C 175.889 0.001 1 332 58 MET HA H 4.404 0.008 1 333 58 MET H H 8.298 0.003 1 334 58 MET N N 122.188 0.034 1 335 59 LYS CA C 56.350 0.064 1 336 59 LYS CB C 33.154 0.060 1 337 59 LYS C C 175.870 0.043 1 338 59 LYS HA H 4.227 0.004 1 339 59 LYS H H 8.204 0.002 1 340 59 LYS N N 122.712 0.039 1 341 60 TYR CA C 57.742 0.081 1 342 60 TYR CB C 38.824 0.084 1 343 60 TYR C C 175.597 0.051 1 344 60 TYR HA H 4.556 0.003 1 345 60 TYR H H 8.157 0.005 1 346 60 TYR N N 121.831 0.041 1 347 61 ILE CA C 61.013 0.004 1 348 61 ILE CB C 38.744 0.047 1 349 61 ILE C C 175.855 0.031 1 350 61 ILE HA H 4.035 0.007 1 351 61 ILE H H 8.000 0.003 1 352 61 ILE N N 123.546 0.025 1 353 62 GLN CA C 56.092 0.079 1 354 62 GLN CB C 29.376 0.039 1 355 62 GLN C C 175.674 0.009 1 356 62 GLN HA H 4.165 0.004 1 357 62 GLN H H 8.308 0.005 1 358 62 GLN N N 124.094 0.036 1 359 63 ASP CA C 53.152 0.094 1 360 63 ASP CB C 38.197 0.013 1 361 63 ASP C C 175.329 0.066 1 362 63 ASP HA H 4.631 0.007 1 363 63 ASP H H 8.363 0.003 1 364 63 ASP N N 120.454 0.032 1 365 64 PHE CA C 58.715 0.011 1 366 64 PHE CB C 39.172 0.072 1 367 64 PHE C C 176.198 0.001 1 368 64 PHE HA H 4.496 0.004 1 369 64 PHE H H 8.188 0.004 1 370 64 PHE N N 121.357 0.043 1 371 65 GLN CA C 56.618 0.120 1 372 65 GLN CB C 28.977 0.087 1 373 65 GLN C C 176.441 0.014 1 374 65 GLN HA H 4.163 0.003 1 375 65 GLN H H 8.250 0.003 1 376 65 GLN N N 120.790 0.016 1 377 66 ARG CA C 57.177 0.000 1 378 66 ARG CB C 30.505 0.046 1 379 66 ARG C C 177.120 0.033 1 380 66 ARG HA H 4.209 0.002 1 381 66 ARG H H 8.083 0.006 1 382 66 ARG N N 121.127 0.058 1 383 67 GLU CA C 56.730 0.043 1 384 67 GLU CB C 28.575 0.032 1 385 67 GLU C C 176.827 0.006 1 386 67 GLU HA H 4.223 0.021 1 387 67 GLU H H 8.179 0.003 1 388 67 GLU N N 120.232 0.053 1 389 68 LYS CA C 57.455 0.059 1 390 68 LYS CB C 32.713 0.017 1 391 68 LYS C C 177.244 0.030 1 392 68 LYS HA H 4.169 0.008 1 393 68 LYS H H 8.197 0.005 1 394 68 LYS N N 121.857 0.063 1 395 69 GLN CA C 56.981 0.000 1 396 69 GLN CB C 29.133 0.031 1 397 69 GLN C C 176.783 0.010 1 398 69 GLN HA H 4.191 0.008 1 399 69 GLN H H 8.220 0.005 1 400 69 GLN N N 120.245 0.028 1 401 70 GLU CA C 56.801 0.028 1 402 70 GLU CB C 28.665 0.052 1 403 70 GLU C C 176.375 0.025 1 404 70 GLU HA H 4.190 0.004 1 405 70 GLU H H 8.201 0.003 1 406 70 GLU N N 120.606 0.078 1 407 71 PHE CA C 58.683 0.034 1 408 71 PHE CB C 39.318 0.062 1 409 71 PHE C C 176.392 0.008 1 410 71 PHE HA H 4.513 0.008 1 411 71 PHE H H 8.162 0.003 1 412 71 PHE N N 120.562 0.027 1 413 72 GLU CA C 56.579 0.038 1 414 72 GLU CB C 28.603 0.010 1 415 72 GLU C C 176.732 0.003 1 416 72 GLU HA H 4.180 0.005 1 417 72 GLU H H 8.186 0.002 1 418 72 GLU N N 120.523 0.049 1 419 73 ARG CA C 57.246 0.016 1 420 73 ARG CB C 30.557 0.040 1 421 73 ARG C C 176.785 0.005 1 422 73 ARG HA H 4.171 0.003 1 423 73 ARG H H 8.183 0.002 1 424 73 ARG N N 121.231 0.046 1 425 74 ASN CA C 53.900 0.162 1 426 74 ASN CB C 38.353 0.051 1 427 74 ASN C C 175.935 0.004 1 428 74 ASN HA H 4.612 0.002 1 429 74 ASN H H 8.279 0.003 1 430 74 ASN N N 118.983 0.025 1 431 75 LEU CA C 56.106 0.051 1 432 75 LEU CB C 42.065 0.083 1 433 75 LEU C C 177.834 0.014 1 434 75 LEU HA H 4.229 0.019 1 435 75 LEU H H 8.044 0.003 1 436 75 LEU N N 122.633 0.047 1 437 76 ALA CA C 53.713 0.064 1 438 76 ALA CB C 18.868 0.143 1 439 76 ALA C C 178.740 0.024 1 440 76 ALA HA H 4.172 0.008 1 441 76 ALA H H 8.066 0.003 1 442 76 ALA N N 123.160 0.056 1 443 77 ARG CA C 57.102 0.035 1 444 77 ARG CB C 30.342 0.020 1 445 77 ARG C C 176.750 0.027 1 446 77 ARG HA H 4.134 0.010 1 447 77 ARG H H 7.929 0.003 1 448 77 ARG N N 118.537 0.018 1 449 78 PHE CA C 58.735 0.020 1 450 78 PHE CB C 39.332 0.060 1 451 78 PHE C C 176.506 0.027 1 452 78 PHE HA H 4.531 0.012 1 453 78 PHE H H 7.978 0.005 1 454 78 PHE N N 119.967 0.042 1 455 79 ARG CA C 56.853 0.096 1 456 79 ARG CB C 30.720 0.012 1 457 79 ARG C C 176.605 0.017 1 458 79 ARG HA H 4.194 0.006 1 459 79 ARG H H 8.113 0.004 1 460 79 ARG N N 121.206 0.058 1 461 80 GLU CA C 56.065 0.133 1 462 80 GLU CB C 28.651 0.030 1 463 80 GLU C C 175.915 0.013 1 464 80 GLU HA H 4.225 0.003 1 465 80 GLU H H 8.093 0.003 1 466 80 GLU N N 119.940 0.060 1 467 81 ASP CA C 52.859 0.045 1 468 81 ASP CB C 38.395 0.017 1 469 81 ASP C C 174.386 0.008 1 470 81 ASP HA H 4.608 0.002 1 471 81 ASP H H 8.178 0.003 1 472 81 ASP N N 118.780 0.041 1 473 82 HIS CA C 53.127 0.000 1 474 82 HIS CB C 28.562 0.000 1 475 82 HIS C C 171.898 0.000 1 476 82 HIS HA H 4.940 0.005 1 477 82 HIS H H 8.168 0.004 1 478 82 HIS N N 118.540 0.028 1 479 83 PRO CA C 63.343 0.007 1 480 83 PRO CB C 32.201 0.025 1 481 83 PRO C C 176.671 0.017 1 482 83 PRO HA H 4.408 0.000 1 483 84 ASP CA C 52.905 0.068 1 484 84 ASP CB C 38.077 0.014 1 485 84 ASP C C 174.996 0.017 1 486 84 ASP HA H 4.688 0.002 1 487 84 ASP H H 8.595 0.002 1 488 84 ASP N N 119.236 0.016 1 489 85 LEU CA C 55.361 0.033 1 490 85 LEU CB C 42.290 0.072 1 491 85 LEU C C 177.274 0.063 1 492 85 LEU HA H 4.341 0.006 1 493 85 LEU H H 8.160 0.002 1 494 85 LEU N N 123.209 0.033 1 495 86 ILE CA C 61.217 0.003 1 496 86 ILE CB C 38.289 0.022 1 497 86 ILE C C 176.403 0.022 1 498 86 ILE HA H 4.098 0.004 1 499 86 ILE H H 8.051 0.004 1 500 86 ILE N N 122.080 0.052 1 501 87 GLN CA C 56.012 0.154 1 502 87 GLN CB C 29.485 0.036 1 503 87 GLN C C 175.874 0.016 1 504 87 GLN HA H 4.293 0.005 1 505 87 GLN H H 8.399 0.005 1 506 87 GLN N N 124.306 0.021 1 507 88 ASN CA C 53.387 0.029 1 508 88 ASN CB C 38.806 0.035 1 509 88 ASN C C 175.169 0.012 1 510 88 ASN HA H 4.632 0.006 1 511 88 ASN H H 8.397 0.003 1 512 88 ASN N N 120.112 0.031 1 513 89 ALA CA C 53.108 0.046 1 514 89 ALA CB C 19.334 0.116 1 515 89 ALA C C 178.120 0.009 1 516 89 ALA HA H 4.229 0.003 1 517 89 ALA H H 8.226 0.003 1 518 89 ALA N N 124.412 0.031 1 519 90 LYS CA C 56.725 0.015 1 520 90 LYS CB C 32.787 0.010 1 521 90 LYS C C 176.995 0.032 1 522 90 LYS HA H 4.199 0.003 1 523 90 LYS H H 8.164 0.003 1 524 90 LYS N N 119.783 0.025 1 525 91 LYS CA C 56.523 0.005 1 526 91 LYS CB C 32.890 0.023 1 527 91 LYS C C 176.457 0.033 1 528 91 LYS HA H 4.231 0.010 1 529 91 LYS H H 8.089 0.004 1 530 91 LYS N N 121.646 0.061 1 531 92 LEU CA C 54.980 0.072 1 532 92 LEU CB C 42.249 0.041 1 533 92 LEU C C 177.143 0.020 1 534 92 LEU HA H 4.272 0.006 1 535 92 LEU H H 8.060 0.004 1 536 92 LEU N N 122.792 0.033 1 537 93 GLU CA C 55.504 0.011 1 538 93 GLU CB C 29.133 0.028 1 539 93 GLU C C 175.748 0.018 1 540 93 GLU HA H 4.259 0.001 1 541 93 GLU H H 8.129 0.004 1 542 93 GLU N N 120.774 0.030 1 543 94 HIS CA C 54.998 0.045 1 544 94 HIS CB C 29.081 0.009 1 545 94 HIS C C 174.106 0.006 1 546 94 HIS HA H 4.641 0.004 1 547 94 HIS H H 8.456 0.003 1 548 94 HIS N N 119.214 0.016 1 549 95 HIS CA C 55.111 0.057 1 550 95 HIS CB C 29.233 0.042 1 551 95 HIS C C 174.108 0.011 1 552 95 HIS HA H 4.670 0.003 1 553 95 HIS H H 8.549 0.002 1 554 95 HIS N N 119.472 0.021 1 555 96 HIS CA C 55.209 0.026 1 556 96 HIS CB C 29.270 0.009 1 557 96 HIS C C 174.084 0.008 1 558 96 HIS HA H 4.686 0.005 1 559 96 HIS H H 8.669 0.003 1 560 96 HIS N N 120.024 0.008 1 561 97 HIS CA C 55.332 0.035 1 562 97 HIS CB C 29.264 0.043 1 563 97 HIS C C 173.928 0.032 1 564 97 HIS HA H 4.672 0.005 1 565 97 HIS H H 8.702 0.002 1 566 97 HIS N N 120.676 0.040 1 567 98 HIS CA C 55.543 0.032 1 568 98 HIS CB C 29.383 0.021 1 569 98 HIS C C 173.620 0.006 1 570 98 HIS HA H 4.627 0.005 1 571 98 HIS H H 8.602 0.004 1 572 98 HIS N N 120.938 0.026 1 573 99 HIS CA C 56.086 0.000 1 574 99 HIS CB C 29.221 0.000 1 575 99 HIS C C 177.665 0.000 1 576 99 HIS HA H 4.521 0.004 1 577 99 HIS H H 8.518 0.005 1 578 99 HIS N N 124.372 0.017 1 stop_ save_