data_6981 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Monomeric BsaL, the Type III Secretion Needle Protein of Burkholderia pseudomallei ; _BMRB_accession_number 6981 _BMRB_flat_file_name bmr6981.str _Entry_type original _Submission_date 2006-02-13 _Accession_date 2006-02-14 _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 Zhang Lingling . . 2 Wang Yu . . 3 Picking Wendy L. . 4 Picking William D. . 5 'De Guzman' Roberto N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 411 "13C chemical shifts" 284 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 original author . stop_ _Original_release_date 2007-02-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Monomeric BsaL, the Type III Secretion Needle Protein of Burkholderia pseudomallei ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16631790 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Lingling . . 2 Wang Yu . . 3 Picking Wendy L. . 4 Picking William D. . 5 'De Guzman' Roberto N. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 359 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 322 _Page_last 330 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BsaL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BsaL $BsaL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BsaL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BsaL _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MSNPPTPLLADYEWSGYLTG IGRAFDDGVKDLNKQLQDAQ ANLTKNPSDPTALANYQMIM SEYNLYRNAQSSAVKSMKDI DSSILEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASN 4 PRO 5 PRO 6 THR 7 PRO 8 LEU 9 LEU 10 ALA 11 ASP 12 TYR 13 GLU 14 TRP 15 SER 16 GLY 17 TYR 18 LEU 19 THR 20 GLY 21 ILE 22 GLY 23 ARG 24 ALA 25 PHE 26 ASP 27 ASP 28 GLY 29 VAL 30 LYS 31 ASP 32 LEU 33 ASN 34 LYS 35 GLN 36 LEU 37 GLN 38 ASP 39 ALA 40 GLN 41 ALA 42 ASN 43 LEU 44 THR 45 LYS 46 ASN 47 PRO 48 SER 49 ASP 50 PRO 51 THR 52 ALA 53 LEU 54 ALA 55 ASN 56 TYR 57 GLN 58 MET 59 ILE 60 MET 61 SER 62 GLU 63 TYR 64 ASN 65 LEU 66 TYR 67 ARG 68 ASN 69 ALA 70 GLN 71 SER 72 SER 73 ALA 74 VAL 75 LYS 76 SER 77 MET 78 LYS 79 ASP 80 ILE 81 ASP 82 SER 83 SER 84 ILE 85 LEU 86 GLU 87 HIS 88 HIS 89 HIS 90 HIS 91 HIS 92 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 2G0U "Solution Structure Of Monomeric Bsal, The Type Iii Secretion Needle Protein Of Burkholderia Pseudomallei" 100.00 92 100.00 100.00 7.10e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BsaL 'Burkholderia pseudomallei' 28450 Bacteria . Burkholderia pseudomallei 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 $BsaL 'recombinant technology' 'E. coli' . . . . 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 $BsaL 0.8 mM '[U-15N; U-13C]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsaL 0.8 mM [U-15N] stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name BsaL _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 SER HA H 3.813 . 1 2 2 2 SER HB2 H 3.820 . 2 3 2 2 SER HB3 H 3.784 . 2 4 2 2 SER CA C 57.696 . 1 5 2 2 SER CB C 64.482 . 1 6 3 3 ASN HA H 5.005 . 1 7 3 3 ASN HB2 H 2.767 . 2 8 3 3 ASN HB3 H 2.591 . 2 9 3 3 ASN CA C 51.389 . 1 10 3 3 ASN CB C 38.380 . 1 11 4 4 PRO HA H 4.661 . 1 12 4 4 PRO HB2 H 1.880 . 2 13 4 4 PRO HB3 H 2.301 . 2 14 4 4 PRO HG2 H 2.007 . 2 15 4 4 PRO HG3 H 1.974 . 2 16 4 4 PRO HD2 H 3.780 . 2 17 4 4 PRO HD3 H 3.621 . 2 18 4 4 PRO CA C 61.555 . 1 19 4 4 PRO CB C 30.785 . 1 20 4 4 PRO CG C 27.260 . 1 21 4 4 PRO CD C 50.523 . 1 22 5 5 PRO HA H 4.437 . 1 23 5 5 PRO HB2 H 2.231 . 2 24 5 5 PRO HB3 H 1.869 . 2 25 5 5 PRO HG2 H 1.974 . 1 26 5 5 PRO HG3 H 1.974 . 1 27 5 5 PRO HD2 H 3.739 . 2 28 5 5 PRO HD3 H 3.599 . 2 29 5 5 PRO C C 175.335 . 1 30 5 5 PRO CA C 62.860 . 1 31 5 5 PRO CB C 32.018 . 1 32 5 5 PRO CG C 27.289 . 1 33 5 5 PRO CD C 50.373 . 1 34 6 6 THR H H 7.828 . 1 35 6 6 THR HA H 4.521 . 1 36 6 6 THR HB H 4.091 . 1 37 6 6 THR HG2 H 1.163 . 1 38 6 6 THR CA C 59.652 . 1 39 6 6 THR CB C 69.650 . 1 40 6 6 THR CG2 C 21.470 . 1 41 6 6 THR N N 112.936 . 1 42 7 7 PRO HA H 4.337 . 1 43 7 7 PRO HB2 H 1.807 . 2 44 7 7 PRO HB3 H 2.211 . 2 45 7 7 PRO HG2 H 1.941 . 2 46 7 7 PRO HG3 H 1.900 . 2 47 7 7 PRO HD2 H 3.776 . 2 48 7 7 PRO HD3 H 3.630 . 2 49 7 7 PRO C C 176.501 . 1 50 7 7 PRO CA C 63.253 . 1 51 7 7 PRO CB C 32.182 . 1 52 7 7 PRO CG C 27.424 . 1 53 7 7 PRO CD C 51.015 . 1 54 8 8 LEU H H 8.262 . 1 55 8 8 LEU HA H 4.252 . 1 56 8 8 LEU HB2 H 1.576 . 2 57 8 8 LEU HB3 H 1.477 . 2 58 8 8 LEU C C 177.141 . 1 59 8 8 LEU CA C 55.149 . 1 60 8 8 LEU CB C 42.174 . 1 61 8 8 LEU N N 122.435 . 1 62 9 9 LEU H H 8.098 . 1 63 9 9 LEU HA H 4.288 . 1 64 9 9 LEU HB2 H 1.558 . 2 65 9 9 LEU HB3 H 1.523 . 2 66 9 9 LEU CA C 54.821 . 1 67 9 9 LEU CB C 42.233 . 1 68 9 9 LEU N N 123.034 . 1 69 10 10 ALA H H 8.227 . 1 70 10 10 ALA HA H 4.206 . 1 71 10 10 ALA HB H 1.268 . 1 72 10 10 ALA C C 177.094 . 1 73 10 10 ALA CA C 52.458 . 1 74 10 10 ALA CB C 19.057 . 1 75 10 10 ALA N N 124.316 . 1 76 11 11 ASP H H 8.151 . 1 77 11 11 ASP HA H 4.445 . 1 78 11 11 ASP HB2 H 2.523 . 2 79 11 11 ASP HB3 H 2.589 . 2 80 11 11 ASP C C 176.163 . 1 81 11 11 ASP CA C 54.493 . 1 82 11 11 ASP CB C 40.876 . 1 83 11 11 ASP N N 118.895 . 1 84 12 12 TYR H H 7.883 . 1 85 12 12 TYR HA H 4.408 . 1 86 12 12 TYR HB2 H 2.816 . 1 87 12 12 TYR HB3 H 2.816 . 1 88 12 12 TYR C C 175.987 . 1 89 12 12 TYR CA C 57.921 . 1 90 12 12 TYR CB C 38.500 . 1 91 12 12 TYR N N 119.541 . 1 92 13 13 GLU H H 8.162 . 1 93 13 13 GLU HA H 4.162 . 1 94 13 13 GLU HB2 H 1.887 . 1 95 13 13 GLU HB3 H 1.887 . 1 96 13 13 GLU HG2 H 2.075 . 1 97 13 13 GLU HG3 H 2.075 . 1 98 13 13 GLU C C 176.302 . 1 99 13 13 GLU CA C 56.790 . 1 100 13 13 GLU CB C 30.049 . 1 101 13 13 GLU CG C 36.360 . 1 102 13 13 GLU N N 122.248 . 1 103 14 14 TRP H H 7.983 . 1 104 14 14 TRP HA H 4.606 . 1 105 14 14 TRP HE1 H 10.105 . 2 106 14 14 TRP C C 176.621 . 1 107 14 14 TRP CA C 57.499 . 1 108 14 14 TRP CB C 29.437 . 1 109 14 14 TRP N N 121.613 . 1 110 14 14 TRP NE1 N 129.648 . 1 111 15 15 SER H H 8.099 . 1 112 15 15 SER HA H 4.188 . 1 113 15 15 SER HB2 H 3.743 . 2 114 15 15 SER HB3 H 3.650 . 2 115 15 15 SER C C 175.227 . 1 116 15 15 SER CA C 59.242 . 1 117 15 15 SER CB C 63.284 . 1 118 15 15 SER N N 117.465 . 1 119 16 16 GLY H H 7.564 . 1 120 16 16 GLY HA2 H 3.642 . 1 121 16 16 GLY HA3 H 3.642 . 1 122 16 16 GLY C C 174.232 . 1 123 16 16 GLY CA C 45.477 . 1 124 16 16 GLY N N 109.726 . 1 125 17 17 TYR H H 7.812 . 1 126 17 17 TYR HA H 4.410 . 1 127 17 17 TYR C C 176.164 . 1 128 17 17 TYR CA C 58.594 . 1 129 17 17 TYR N N 120.116 . 1 130 18 18 LEU H H 8.070 . 1 131 18 18 LEU HA H 4.200 . 1 132 18 18 LEU C C 177.541 . 1 133 18 18 LEU CA C 55.477 . 1 134 18 18 LEU N N 121.824 . 1 135 19 19 THR H H 7.930 . 1 136 19 19 THR HA H 4.227 . 1 137 19 19 THR HB H 4.196 . 1 138 19 19 THR HG2 H 1.168 . 1 139 19 19 THR C C 175.274 . 1 140 19 19 THR CA C 62.337 . 1 141 19 19 THR CB C 69.589 . 1 142 19 19 THR CG2 C 21.518 . 1 143 19 19 THR N N 112.947 . 1 144 20 20 GLY H H 8.198 . 1 145 20 20 GLY HA2 H 3.875 . 1 146 20 20 GLY HA3 H 3.875 . 1 147 20 20 GLY C C 174.263 . 1 148 20 20 GLY CA C 45.464 . 1 149 20 20 GLY N N 110.490 . 1 150 21 21 ILE H H 7.874 . 1 151 21 21 ILE HA H 4.146 . 1 152 21 21 ILE HB H 1.779 . 1 153 21 21 ILE C C 176.730 . 1 154 21 21 ILE CA C 61.547 . 1 155 21 21 ILE CB C 38.580 . 1 156 21 21 ILE N N 119.435 . 1 157 22 22 GLY H H 8.402 . 1 158 22 22 GLY HA2 H 3.879 . 1 159 22 22 GLY HA3 H 3.879 . 1 160 22 22 GLY C C 174.006 . 1 161 22 22 GLY CA C 45.462 . 1 162 22 22 GLY N N 112.067 . 1 163 23 23 ARG H H 8.013 . 1 164 23 23 ARG HA H 4.258 . 1 165 23 23 ARG HB2 H 1.761 . 2 166 23 23 ARG HB3 H 1.643 . 2 167 23 23 ARG HG2 H 1.521 . 1 168 23 23 ARG HG3 H 1.521 . 1 169 23 23 ARG HD2 H 3.083 . 1 170 23 23 ARG HD3 H 3.083 . 1 171 23 23 ARG HE H 3.084 . 1 172 23 23 ARG C C 175.828 . 1 173 23 23 ARG CA C 55.970 . 1 174 23 23 ARG CB C 30.853 . 1 175 23 23 ARG CG C 26.825 . 1 176 23 23 ARG CD C 43.126 . 1 177 23 23 ARG N N 120.483 . 1 178 24 24 ALA H H 8.287 . 1 179 24 24 ALA HA H 4.207 . 1 180 24 24 ALA HB H 1.249 . 1 181 24 24 ALA C C 177.656 . 1 182 24 24 ALA CA C 52.688 . 1 183 24 24 ALA CB C 19.195 . 1 184 24 24 ALA N N 124.459 . 1 185 25 25 PHE H H 8.159 . 1 186 25 25 PHE HA H 4.502 . 1 187 25 25 PHE HB2 H 3.095 . 2 188 25 25 PHE HB3 H 2.976 . 2 189 25 25 PHE C C 175.643 . 1 190 25 25 PHE CA C 58.102 . 1 191 25 25 PHE CB C 39.380 . 1 192 25 25 PHE N N 119.032 . 1 193 26 26 ASP H H 8.154 . 1 194 26 26 ASP HA H 4.509 . 1 195 26 26 ASP HB2 H 2.658 . 1 196 26 26 ASP HB3 H 2.658 . 1 197 26 26 ASP C C 176.303 . 1 198 26 26 ASP CA C 54.744 . 1 199 26 26 ASP CB C 41.205 . 1 200 26 26 ASP N N 121.146 . 1 201 27 27 ASP H H 8.253 . 1 202 27 27 ASP HA H 4.474 . 1 203 27 27 ASP HB2 H 2.669 . 2 204 27 27 ASP HB3 H 2.670 . 1 205 27 27 ASP C C 177.321 . 1 206 27 27 ASP CA C 55.313 . 1 207 27 27 ASP CB C 40.874 . 1 208 27 27 ASP N N 121.013 . 1 209 28 28 GLY H H 8.379 . 1 210 28 28 GLY HA2 H 3.869 . 1 211 28 28 GLY HA3 H 3.869 . 1 212 28 28 GLY C C 175.046 . 1 213 28 28 GLY CA C 45.962 . 1 214 28 28 GLY N N 108.843 . 1 215 29 29 VAL H H 7.879 . 1 216 29 29 VAL HA H 3.832 . 1 217 29 29 VAL HB H 2.028 . 1 218 29 29 VAL HG1 H 0.834 . 1 219 29 29 VAL HG2 H 0.834 . 1 220 29 29 VAL C C 176.532 . 1 221 29 29 VAL CA C 63.625 . 1 222 29 29 VAL CB C 32.102 . 1 223 29 29 VAL CG1 C 21.648 . 2 224 29 29 VAL CG2 C 21.326 . 2 225 29 29 VAL N N 120.147 . 1 226 30 30 LYS H H 8.131 . 1 227 30 30 LYS HA H 4.118 . 1 228 30 30 LYS HB2 H 1.770 . 1 229 30 30 LYS HB3 H 1.770 . 1 230 30 30 LYS HG2 H 1.331 . 1 231 30 30 LYS HG3 H 1.331 . 1 232 30 30 LYS HD2 H 1.622 . 1 233 30 30 LYS HD3 H 1.622 . 1 234 30 30 LYS HE2 H 2.919 . 1 235 30 30 LYS HE3 H 2.919 . 1 236 30 30 LYS C C 177.097 . 1 237 30 30 LYS CA C 57.774 . 1 238 30 30 LYS CB C 32.692 . 1 239 30 30 LYS CG C 24.963 . 1 240 30 30 LYS CE C 52.196 . 1 241 30 30 LYS N N 123.325 . 1 242 31 31 ASP H H 8.195 . 1 243 31 31 ASP HA H 4.536 . 1 244 31 31 ASP HB2 H 2.715 . 2 245 31 31 ASP HB3 H 2.592 . 2 246 31 31 ASP C C 177.204 . 1 247 31 31 ASP CA C 54.985 . 1 248 31 31 ASP CB C 41.041 . 1 249 31 31 ASP N N 121.333 . 1 250 32 32 LEU H H 8.148 . 1 251 32 32 LEU HA H 4.004 . 1 252 32 32 LEU HB2 H 1.596 . 2 253 32 32 LEU HB3 H 1.413 . 2 254 32 32 LEU HG H 1.538 . 1 255 32 32 LEU HD1 H 0.722 . 2 256 32 32 LEU HD2 H 0.698 . 1 257 32 32 LEU C C 178.239 . 1 258 32 32 LEU CA C 57.610 . 1 259 32 32 LEU CB C 42.225 . 1 260 32 32 LEU CD1 C 25.016 . 2 261 32 32 LEU N N 123.234 . 1 262 33 33 ASN H H 8.340 . 1 263 33 33 ASN HA H 4.269 . 1 264 33 33 ASN HB2 H 2.741 . 2 265 33 33 ASN HB3 H 2.862 . 2 266 33 33 ASN HD21 H 7.652 . 2 267 33 33 ASN HD22 H 6.900 . 2 268 33 33 ASN C C 177.361 . 1 269 33 33 ASN CA C 56.462 . 1 270 33 33 ASN CB C 38.301 . 1 271 33 33 ASN N N 116.975 . 1 272 33 33 ASN ND2 N 112.856 . 1 273 34 34 LYS H H 7.835 . 1 274 34 34 LYS HA H 4.030 . 1 275 34 34 LYS HB2 H 1.912 . 2 276 34 34 LYS HB3 H 1.933 . 2 277 34 34 LYS HG2 H 1.430 . 2 278 34 34 LYS HG3 H 1.458 . 2 279 34 34 LYS HD2 H 1.914 . 2 280 34 34 LYS HD3 H 1.707 . 2 281 34 34 LYS HE2 H 2.724 . 1 282 34 34 LYS HE3 H 2.724 . 1 283 34 34 LYS C C 178.331 . 1 284 34 34 LYS CA C 58.923 . 1 285 34 34 LYS CB C 32.024 . 1 286 34 34 LYS CG C 24.946 . 1 287 34 34 LYS CD C 28.572 . 1 288 34 34 LYS CE C 42.012 . 1 289 34 34 LYS N N 121.428 . 1 290 35 35 GLN H H 8.130 . 1 291 35 35 GLN HA H 4.072 . 1 292 35 35 GLN HB2 H 2.128 . 1 293 35 35 GLN HB3 H 2.128 . 1 294 35 35 GLN HG2 H 2.322 . 2 295 35 35 GLN HG3 H 2.518 . 2 296 35 35 GLN HE21 H 7.300 . 2 297 35 35 GLN HE22 H 6.781 . 2 298 35 35 GLN C C 179.586 . 1 299 35 35 GLN CA C 59.011 . 1 300 35 35 GLN CB C 28.901 . 1 301 35 35 GLN CG C 34.478 . 1 302 35 35 GLN N N 118.089 . 1 303 35 35 GLN NE2 N 110.986 . 1 304 36 36 LEU H H 8.475 . 1 305 36 36 LEU HA H 3.997 . 1 306 36 36 LEU HB2 H 1.397 . 2 307 36 36 LEU HB3 H 1.772 . 2 308 36 36 LEU HG H 1.469 . 1 309 36 36 LEU HD1 H 0.625 . 2 310 36 36 LEU HD2 H 0.450 . 2 311 36 36 LEU C C 178.186 . 1 312 36 36 LEU CA C 58.128 . 1 313 36 36 LEU CB C 41.533 . 1 314 36 36 LEU CG C 26.768 . 1 315 36 36 LEU CD1 C 24.085 . 2 316 36 36 LEU CD2 C 24.994 . 2 317 36 36 LEU N N 122.236 . 1 318 37 37 GLN H H 8.129 . 1 319 37 37 GLN HA H 4.050 . 1 320 37 37 GLN HB2 H 2.149 . 2 321 37 37 GLN HB3 H 2.201 . 2 322 37 37 GLN HG2 H 2.438 . 2 323 37 37 GLN HG3 H 2.447 . 2 324 37 37 GLN HE21 H 7.374 . 2 325 37 37 GLN HE22 H 6.798 . 2 326 37 37 GLN C C 179.583 . 1 327 37 37 GLN CA C 58.923 . 1 328 37 37 GLN CB C 28.244 . 1 329 37 37 GLN CG C 33.985 . 1 330 37 37 GLN N N 119.626 . 1 331 37 37 GLN NE2 N 111.562 . 1 332 38 38 ASP H H 8.536 . 1 333 38 38 ASP HA H 4.429 . 1 334 38 38 ASP HB2 H 2.629 . 2 335 38 38 ASP HB3 H 2.748 . 2 336 38 38 ASP C C 178.473 . 1 337 38 38 ASP CA C 57.066 . 1 338 38 38 ASP CB C 40.056 . 1 339 38 38 ASP N N 121.204 . 1 340 39 39 ALA H H 8.329 . 1 341 39 39 ALA HA H 4.240 . 1 342 39 39 ALA HB H 1.644 . 1 343 39 39 ALA C C 181.246 . 1 344 39 39 ALA CA C 54.811 . 1 345 39 39 ALA CB C 18.565 . 1 346 39 39 ALA N N 123.277 . 1 347 40 40 GLN H H 8.924 . 1 348 40 40 GLN HA H 3.792 . 1 349 40 40 GLN HB2 H 2.172 . 2 350 40 40 GLN HB3 H 2.276 . 2 351 40 40 GLN HG2 H 2.231 . 2 352 40 40 GLN HG3 H 2.324 . 2 353 40 40 GLN HE21 H 7.209 . 2 354 40 40 GLN HE22 H 6.722 . 2 355 40 40 GLN C C 178.094 . 1 356 40 40 GLN CA C 58.923 . 1 357 40 40 GLN CB C 28.574 . 1 358 40 40 GLN CG C 34.132 . 1 359 40 40 GLN N N 120.607 . 1 360 41 41 ALA H H 8.246 . 1 361 41 41 ALA HA H 4.118 . 1 362 41 41 ALA HB H 1.527 . 1 363 41 41 ALA C C 180.426 . 1 364 41 41 ALA CA C 55.149 . 1 365 41 41 ALA CB C 17.745 . 1 366 41 41 ALA N N 123.540 . 1 367 42 42 ASN H H 8.091 . 1 368 42 42 ASN HA H 4.438 . 1 369 42 42 ASN HB2 H 2.864 . 2 370 42 42 ASN HB3 H 2.787 . 2 371 42 42 ASN HD21 H 7.639 . 2 372 42 42 ASN HD22 H 7.119 . 2 373 42 42 ASN C C 177.193 . 1 374 42 42 ASN CA C 55.860 . 1 375 42 42 ASN CB C 38.460 . 1 376 42 42 ASN N N 116.590 . 1 377 42 42 ASN ND2 N 113.425 . 1 378 43 43 LEU H H 7.779 . 1 379 43 43 LEU HA H 4.019 . 1 380 43 43 LEU HB2 H 1.698 . 2 381 43 43 LEU HB3 H 1.259 . 2 382 43 43 LEU HG H 1.428 . 1 383 43 43 LEU HD1 H 0.721 . 2 384 43 43 LEU HD2 H 0.504 . 2 385 43 43 LEU C C 177.820 . 1 386 43 43 LEU CA C 57.061 . 1 387 43 43 LEU CB C 42.025 . 1 388 43 43 LEU CG C 26.796 . 1 389 43 43 LEU CD1 C 23.984 . 2 390 43 43 LEU CD2 C 25.290 . 2 391 43 43 LEU N N 121.122 . 1 392 44 44 THR H H 8.081 . 1 393 44 44 THR HA H 3.812 . 1 394 44 44 THR HB H 4.189 . 1 395 44 44 THR HG2 H 1.186 . 1 396 44 44 THR C C 175.917 . 1 397 44 44 THR CA C 65.682 . 1 398 44 44 THR CB C 68.775 . 1 399 44 44 THR CG2 C 21.635 . 1 400 44 44 THR N N 113.765 . 1 401 45 45 LYS H H 7.397 . 1 402 45 45 LYS HA H 4.092 . 1 403 45 45 LYS HB2 H 1.867 . 2 404 45 45 LYS HB3 H 1.816 . 2 405 45 45 LYS HG2 H 1.461 . 1 406 45 45 LYS HG3 H 1.461 . 1 407 45 45 LYS HD2 H 1.625 . 1 408 45 45 LYS HD3 H 1.625 . 1 409 45 45 LYS HE2 H 2.949 . 1 410 45 45 LYS HE3 H 2.949 . 1 411 45 45 LYS C C 176.304 . 1 412 45 45 LYS CA C 57.938 . 1 413 45 45 LYS CB C 33.341 . 1 414 45 45 LYS CG C 24.963 . 1 415 45 45 LYS CD C 29.073 . 1 416 45 45 LYS CE C 41.925 . 1 417 45 45 LYS N N 118.948 . 1 418 46 46 ASN H H 7.532 . 1 419 46 46 ASN HA H 5.095 . 1 420 46 46 ASN HB2 H 2.736 . 2 421 46 46 ASN HB3 H 2.694 . 2 422 46 46 ASN HD21 H 7.605 . 2 423 46 46 ASN HD22 H 6.965 . 2 424 46 46 ASN CA C 51.189 . 1 425 46 46 ASN CB C 39.564 . 1 426 46 46 ASN N N 115.749 . 1 427 46 46 ASN ND2 N 114.553 . 1 428 47 47 PRO HA H 4.523 . 1 429 47 47 PRO HB2 H 2.259 . 2 430 47 47 PRO HB3 H 1.910 . 2 431 47 47 PRO HG2 H 1.993 . 2 432 47 47 PRO HG3 H 1.913 . 2 433 47 47 PRO HD2 H 3.617 . 2 434 47 47 PRO HD3 H 3.465 . 2 435 47 47 PRO C C 177.703 . 1 436 47 47 PRO CA C 64.826 . 1 437 47 47 PRO CB C 32.107 . 1 438 47 47 PRO CG C 27.260 . 1 439 47 47 PRO CD C 50.221 . 1 440 48 48 SER H H 8.110 . 1 441 48 48 SER HA H 4.545 . 1 442 48 48 SER HB2 H 3.936 . 2 443 48 48 SER HB3 H 3.865 . 2 444 48 48 SER C C 174.101 . 1 445 48 48 SER CA C 57.268 . 1 446 48 48 SER CB C 63.631 . 1 447 48 48 SER N N 112.044 . 1 448 49 49 ASP H H 7.562 . 1 449 49 49 ASP HA H 4.843 . 1 450 49 49 ASP HB2 H 2.983 . 2 451 49 49 ASP HB3 H 2.628 . 2 452 49 49 ASP CA C 51.704 . 1 453 49 49 ASP CB C 42.736 . 1 454 49 49 ASP N N 124.661 . 1 455 50 50 PRO HA H 4.301 . 1 456 50 50 PRO HB2 H 2.019 . 2 457 50 50 PRO HB3 H 2.380 . 2 458 50 50 PRO HG2 H 2.131 . 2 459 50 50 PRO HG3 H 2.070 . 2 460 50 50 PRO HD2 H 4.265 . 2 461 50 50 PRO HD3 H 3.948 . 2 462 50 50 PRO C C 179.632 . 1 463 50 50 PRO CA C 64.997 . 1 464 50 50 PRO CB C 32.296 . 1 465 50 50 PRO CG C 27.432 . 1 466 50 50 PRO CD C 51.350 . 1 467 51 51 THR H H 8.128 . 1 468 51 51 THR HA H 4.052 . 1 469 51 51 THR HB H 4.312 . 1 470 51 51 THR HG2 H 1.219 . 1 471 51 51 THR C C 175.884 . 1 472 51 51 THR CA C 65.692 . 1 473 51 51 THR CB C 67.945 . 1 474 51 51 THR CG2 C 21.828 . 1 475 51 51 THR N N 116.518 . 1 476 52 52 ALA H H 8.096 . 1 477 52 52 ALA HA H 4.109 . 1 478 52 52 ALA HB H 1.488 . 1 479 52 52 ALA C C 181.321 . 1 480 52 52 ALA CA C 54.874 . 1 481 52 52 ALA CB C 18.237 . 1 482 52 52 ALA N N 126.167 . 1 483 53 53 LEU H H 7.967 . 1 484 53 53 LEU HA H 4.155 . 1 485 53 53 LEU HB2 H 1.682 . 1 486 53 53 LEU HB3 H 1.682 . 1 487 53 53 LEU HG H 1.536 . 1 488 53 53 LEU HD1 H 0.909 . 2 489 53 53 LEU HD2 H 0.912 . 2 490 53 53 LEU C C 178.133 . 1 491 53 53 LEU CA C 58.102 . 1 492 53 53 LEU CB C 41.683 . 1 493 53 53 LEU CG C 27.023 . 1 494 53 53 LEU CD1 C 23.976 . 2 495 53 53 LEU CD2 C 24.959 . 2 496 53 53 LEU N N 120.475 . 1 497 54 54 ALA H H 8.020 . 1 498 54 54 ALA HA H 4.180 . 1 499 54 54 ALA HB H 1.509 . 1 500 54 54 ALA C C 180.594 . 1 501 54 54 ALA CA C 54.985 . 1 502 54 54 ALA CB C 17.909 . 1 503 54 54 ALA N N 122.224 . 1 504 55 55 ASN H H 8.521 . 1 505 55 55 ASN HA H 4.491 . 1 506 55 55 ASN HB2 H 2.762 . 2 507 55 55 ASN HB3 H 2.888 . 2 508 55 55 ASN HD21 H 7.580 . 2 509 55 55 ASN HD22 H 6.879 . 2 510 55 55 ASN C C 177.059 . 1 511 55 55 ASN CA C 56.134 . 1 512 55 55 ASN CB C 38.363 . 1 513 55 55 ASN N N 117.039 . 1 514 55 55 ASN ND2 N 111.870 . 1 515 56 56 TYR H H 7.829 . 1 516 56 56 TYR HA H 4.048 . 1 517 56 56 TYR HB2 H 3.238 . 2 518 56 56 TYR HB3 H 2.974 . 2 519 56 56 TYR HD1 H 6.792 . 1 520 56 56 TYR HD2 H 6.792 . 1 521 56 56 TYR C C 177.239 . 1 522 56 56 TYR CA C 61.575 . 1 523 56 56 TYR CB C 38.709 . 1 524 56 56 TYR N N 119.507 . 1 525 57 57 GLN H H 8.454 . 1 526 57 57 GLN HA H 3.762 . 1 527 57 57 GLN HB2 H 2.055 . 2 528 57 57 GLN HB3 H 2.223 . 2 529 57 57 GLN HG2 H 2.614 . 2 530 57 57 GLN HG3 H 2.430 . 2 531 57 57 GLN HE21 H 7.390 . 2 532 57 57 GLN HE22 H 6.865 . 2 533 57 57 GLN C C 178.998 . 1 534 57 57 GLN CA C 58.926 . 1 535 57 57 GLN CB C 28.054 . 1 536 57 57 GLN CG C 33.986 . 1 537 57 57 GLN N N 117.332 . 1 538 57 57 GLN NE2 N 110.909 . 1 539 58 58 MET H H 8.203 . 1 540 58 58 MET HA H 4.188 . 1 541 58 58 MET HB2 H 2.231 . 2 542 58 58 MET HE H 2.071 . 1 543 58 58 MET C C 178.687 . 1 544 58 58 MET CA C 58.828 . 1 545 58 58 MET CB C 32.510 . 1 546 58 58 MET CE C 16.924 . 1 547 58 58 MET N N 119.805 . 1 548 59 59 ILE H H 7.990 . 1 549 59 59 ILE HA H 3.886 . 1 550 59 59 ILE HB H 1.719 . 1 551 59 59 ILE HG12 H 1.554 . 9 552 59 59 ILE HG13 H 1.196 . 9 553 59 59 ILE HG2 H 0.832 . 1 554 59 59 ILE HD1 H 0.780 . 1 555 59 59 ILE C C 177.816 . 1 556 59 59 ILE CA C 63.352 . 1 557 59 59 ILE CB C 37.364 . 1 558 59 59 ILE CG1 C 29.064 . 2 559 59 59 ILE CG2 C 18.479 . 2 560 59 59 ILE CD1 C 13.477 . 1 561 59 59 ILE N N 121.192 . 1 562 60 60 MET H H 8.436 . 1 563 60 60 MET HA H 4.183 . 1 564 60 60 MET HB2 H 1.652 . 2 565 60 60 MET HB3 H 1.765 . 2 566 60 60 MET HG2 H 2.188 . 2 567 60 60 MET HE H 1.889 . 1 568 60 60 MET C C 178.524 . 1 569 60 60 MET CA C 57.774 . 1 570 60 60 MET CB C 31.033 . 1 571 60 60 MET CE C 17.053 . 1 572 60 60 MET N N 120.393 . 1 573 61 61 SER H H 7.976 . 1 574 61 61 SER HA H 4.267 . 1 575 61 61 SER HB2 H 4.026 . 1 576 61 61 SER HB3 H 4.026 . 1 577 61 61 SER C C 176.829 . 1 578 61 61 SER CA C 61.712 . 1 579 61 61 SER CB C 62.564 . 1 580 61 61 SER N N 114.743 . 1 581 62 62 GLU H H 7.811 . 1 582 62 62 GLU HA H 4.090 . 1 583 62 62 GLU HB2 H 2.150 . 2 584 62 62 GLU HG2 H 2.381 . 2 585 62 62 GLU HG3 H 2.264 . 2 586 62 62 GLU C C 178.561 . 1 587 62 62 GLU CA C 59.251 . 1 588 62 62 GLU CB C 29.721 . 1 589 62 62 GLU CG C 36.307 . 1 590 62 62 GLU N N 122.693 . 1 591 63 63 TYR H H 8.863 . 1 592 63 63 TYR HA H 4.147 . 1 593 63 63 TYR HB2 H 3.211 . 2 594 63 63 TYR HB3 H 2.970 . 2 595 63 63 TYR C C 176.062 . 1 596 63 63 TYR CA C 61.383 . 1 597 63 63 TYR CB C 38.574 . 1 598 63 63 TYR N N 121.146 . 1 599 64 64 ASN H H 8.443 . 1 600 64 64 ASN HA H 4.353 . 1 601 64 64 ASN HB2 H 2.876 . 2 602 64 64 ASN HB3 H 2.722 . 2 603 64 64 ASN HD21 H 7.588 . 2 604 64 64 ASN HD22 H 6.938 . 2 605 64 64 ASN C C 177.328 . 1 606 64 64 ASN CA C 55.641 . 1 607 64 64 ASN CB C 38.088 . 1 608 64 64 ASN N N 117.301 . 1 609 64 64 ASN ND2 N 111.603 . 1 610 65 65 LEU H H 7.834 . 1 611 65 65 LEU HA H 4.060 . 1 612 65 65 LEU HB2 H 1.780 . 2 613 65 65 LEU HB3 H 1.505 . 2 614 65 65 LEU HG H 1.653 . 1 615 65 65 LEU HD1 H 0.803 . 2 616 65 65 LEU HD2 H 0.848 . 2 617 65 65 LEU C C 179.094 . 1 618 65 65 LEU CA C 57.689 . 1 619 65 65 LEU CB C 41.786 . 1 620 65 65 LEU N N 120.998 . 1 621 66 66 TYR H H 7.891 . 1 622 66 66 TYR HA H 4.215 . 1 623 66 66 TYR HB2 H 3.007 . 2 624 66 66 TYR HB3 H 2.937 . 2 625 66 66 TYR C C 177.447 . 1 626 66 66 TYR CA C 60.235 . 1 627 66 66 TYR CB C 38.252 . 1 628 66 66 TYR N N 119.755 . 1 629 67 67 ARG H H 8.191 . 1 630 67 67 ARG HA H 3.851 . 1 631 67 67 ARG HB2 H 1.637 . 1 632 67 67 ARG HB3 H 1.637 . 1 633 67 67 ARG HG2 H 1.438 . 2 634 67 67 ARG HG3 H 1.374 . 2 635 67 67 ARG HD2 H 2.968 . 2 636 67 67 ARG HD3 H 2.936 . 2 637 67 67 ARG C C 177.794 . 1 638 67 67 ARG CA C 57.938 . 1 639 67 67 ARG CB C 29.739 . 1 640 67 67 ARG CG C 26.932 . 1 641 67 67 ARG CD C 43.006 . 1 642 67 67 ARG N N 119.335 . 1 643 68 68 ASN H H 8.080 . 1 644 68 68 ASN HA H 4.538 . 1 645 68 68 ASN HB2 H 2.784 . 2 646 68 68 ASN HB3 H 2.788 . 1 647 68 68 ASN HD21 H 7.539 . 2 648 68 68 ASN HD22 H 6.868 . 2 649 68 68 ASN C C 176.024 . 1 650 68 68 ASN CA C 54.368 . 1 651 68 68 ASN CB C 38.432 . 1 652 68 68 ASN N N 117.919 . 1 653 68 68 ASN ND2 N 112.432 . 1 654 69 69 ALA H H 7.892 . 1 655 69 69 ALA HA H 4.183 . 1 656 69 69 ALA HB H 1.386 . 1 657 69 69 ALA C C 178.499 . 1 658 69 69 ALA CA C 53.509 . 1 659 69 69 ALA CB C 18.565 . 1 660 69 69 ALA N N 123.350 . 1 661 70 70 GLN H H 8.019 . 1 662 70 70 GLN HA H 4.119 . 1 663 70 70 GLN HB2 H 2.071 . 2 664 70 70 GLN HB3 H 1.901 . 2 665 70 70 GLN HG2 H 2.202 . 1 666 70 70 GLN HG3 H 2.202 . 1 667 70 70 GLN HE21 H 7.265 . 2 668 70 70 GLN HE22 H 6.763 . 2 669 70 70 GLN C C 176.207 . 1 670 70 70 GLN CA C 56.541 . 1 671 70 70 GLN CB C 29.162 . 1 672 70 70 GLN CG C 33.658 . 1 673 70 70 GLN N N 117.826 . 1 674 70 70 GLN NE2 N 112.466 . 1 675 71 71 SER H H 8.111 . 1 676 71 71 SER HA H 4.340 . 1 677 71 71 SER HB2 H 3.927 . 2 678 71 71 SER HB3 H 3.851 . 2 679 71 71 SER CA C 59.087 . 1 680 71 71 SER CB C 63.352 . 1 681 71 71 SER N N 119.600 . 1 682 72 72 SER HA H 4.365 . 1 683 72 72 SER HB2 H 3.897 . 2 684 72 72 SER HB3 H 3.839 . 2 685 72 72 SER C C 174.480 . 1 686 72 72 SER CA C 58.758 . 1 687 72 72 SER CB C 63.516 . 1 688 73 73 ALA H H 8.080 . 1 689 73 73 ALA HA H 4.262 . 1 690 73 73 ALA HB H 1.362 . 1 691 73 73 ALA C C 177.936 . 1 692 73 73 ALA CA C 53.017 . 1 693 73 73 ALA CB C 19.057 . 1 694 73 73 ALA N N 125.405 . 1 695 74 74 VAL H H 7.915 . 1 696 74 74 VAL HA H 3.982 . 1 697 74 74 VAL HB H 2.036 . 1 698 74 74 VAL HG1 H 0.916 . 2 699 74 74 VAL HG2 H 0.887 . 2 700 74 74 VAL C C 176.364 . 1 701 74 74 VAL CA C 62.796 . 1 702 74 74 VAL CB C 32.436 . 1 703 74 74 VAL CG1 C 20.874 . 2 704 74 74 VAL CG2 C 21.190 . 2 705 74 74 VAL N N 118.717 . 1 706 75 75 LYS H H 8.261 . 1 707 75 75 LYS HA H 4.277 . 1 708 75 75 LYS HB2 H 1.789 . 2 709 75 75 LYS HB3 H 1.730 . 2 710 75 75 LYS C C 176.400 . 1 711 75 75 LYS CA C 56.462 . 1 712 75 75 LYS N N 124.623 . 1 713 76 76 SER H H 8.268 . 1 714 76 76 SER HA H 4.411 . 1 715 76 76 SER HB2 H 3.879 . 2 716 76 76 SER HB3 H 3.825 . 2 717 76 76 SER CA C 58.292 . 1 718 76 76 SER CB C 63.674 . 1 719 76 76 SER N N 124.355 . 1 720 77 77 MET HA H 4.439 . 1 721 77 77 MET HB2 H 2.596 . 2 722 77 77 MET HB3 H 2.504 . 2 723 77 77 MET HE H 2.028 . 1 724 77 77 MET CA C 55.806 . 1 725 77 77 MET CB C 32.017 . 1 726 77 77 MET CE C 16.932 . 1 727 78 78 LYS HA H 4.245 . 1 728 78 78 LYS CA C 56.626 . 1 729 79 79 ASP HA H 4.563 . 1 730 79 79 ASP HB2 H 2.709 . 2 731 79 79 ASP HB3 H 2.588 . 2 732 79 79 ASP CA C 54.657 . 1 733 79 79 ASP CB C 41.041 . 1 734 80 80 ILE H H 7.971 . 1 735 80 80 ILE HA H 4.085 . 1 736 80 80 ILE HB H 1.840 . 1 737 80 80 ILE HD1 H 0.807 . 1 738 80 80 ILE C C 175.922 . 1 739 80 80 ILE CA C 61.547 . 1 740 80 80 ILE CB C 38.820 . 1 741 80 80 ILE CD1 C 13.151 . 1 742 80 80 ILE N N 120.242 . 1 743 81 81 ASP H H 8.310 . 1 744 81 81 ASP HA H 4.613 . 1 745 81 81 ASP HB2 H 2.736 . 2 746 81 81 ASP HB3 H 2.635 . 2 747 81 81 ASP C C 176.631 . 1 748 81 81 ASP CA C 54.329 . 1 749 81 81 ASP CB C 41.205 . 1 750 81 81 ASP N N 123.945 . 1 751 82 82 SER H H 8.328 . 1 752 82 82 SER HA H 4.336 . 1 753 82 82 SER HB2 H 3.854 . 2 754 82 82 SER HB3 H 3.930 . 2 755 82 82 SER C C 175.060 . 1 756 82 82 SER CA C 59.182 . 1 757 82 82 SER CB C 63.352 . 1 758 82 82 SER N N 117.540 . 1 759 83 83 SER H H 8.433 . 1 760 83 83 SER HA H 4.350 . 1 761 83 83 SER HB2 H 3.887 . 2 762 83 83 SER HB3 H 3.864 . 2 763 83 83 SER C C 177.161 . 1 764 83 83 SER CA C 59.579 . 1 765 83 83 SER CB C 63.352 . 1 766 83 83 SER N N 118.213 . 1 767 84 84 ILE H H 7.792 . 1 768 84 84 ILE HA H 4.079 . 1 769 84 84 ILE HB H 1.874 . 1 770 84 84 ILE C C 176.292 . 1 771 84 84 ILE CA C 61.219 . 1 772 84 84 ILE CB C 38.276 . 1 773 84 84 ILE N N 121.451 . 1 774 85 85 LEU H H 8.006 . 1 775 85 85 LEU HD1 H 1.459 . 1 776 85 85 LEU HD2 H 1.459 . 1 777 85 85 LEU C C 177.525 . 1 778 85 85 LEU N N 124.612 . 1 779 86 86 GLU H H 8.160 . 1 780 86 86 GLU N N 123.625 . 1 stop_ save_