data_17434 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of the C-terminal domain of H-NS like protein Bv3F ; _BMRB_accession_number 17434 _BMRB_flat_file_name bmr17434.str _Entry_type original _Submission_date 2011-01-29 _Accession_date 2011-01-29 _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 Li Yifei . . 2 Xia Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 243 "13C chemical shifts" 188 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17435 'C-terminal domain of Salmonella H-NS' stop_ _Original_release_date 2015-06-23 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for recognition of AT-rich DNA by unrelated xenogeneic silencing proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21673140 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gordon Blair R.G. . 2 Li Yifei . . 3 Cote Atina . . 4 Weirauch Matthew T. . 5 Ding Pengfei . . 6 Hughes Timothy R. . 7 Navarre William W. . 8 Xia Bin . . 9 Liu Jun . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 108 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10690 _Page_last 10695 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of Bv3F' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Bv3F $Bv3F 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_Bv3F _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bv3F _Molecular_mass 4828.533 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; MSTVPKYRDPATGKTWSGRG RQPAWLGNDPAAFLIQPDLP AILE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 71 MET 2 72 SER 3 73 THR 4 74 VAL 5 75 PRO 6 76 LYS 7 77 TYR 8 78 ARG 9 79 ASP 10 80 PRO 11 81 ALA 12 82 THR 13 83 GLY 14 84 LYS 15 85 THR 16 86 TRP 17 87 SER 18 88 GLY 19 89 ARG 20 90 GLY 21 91 ARG 22 92 GLN 23 93 PRO 24 94 ALA 25 95 TRP 26 96 LEU 27 97 GLY 28 98 ASN 29 99 ASP 30 100 PRO 31 101 ALA 32 102 ALA 33 103 PHE 34 104 LEU 35 105 ILE 36 106 GLN 37 107 PRO 38 108 ASP 39 109 LEU 40 110 PRO 41 111 ALA 42 112 ILE 43 113 LEU 44 114 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 2L92 "Solution Structure Of The C-Terminal Domain Of H-Ns Like Protein Bv3f" 100.00 50 100.00 100.00 2.12e-23 GB ABO59125 "histone family protein nucleoid-structuring protein H-NS [Burkholderia vietnamiensis G4]" 95.45 112 100.00 100.00 6.57e-22 GB ABO60030 "histone family protein nucleoid-structuring protein H-NS [Burkholderia vietnamiensis G4]" 95.45 112 100.00 100.00 6.57e-22 GB KIP17029 "H-NS histone family protein [Burkholderia sp. MSHR3999]" 95.45 104 97.62 100.00 5.17e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Bv3F 'Burkholderia vietnamiensis' 60552 Bacteria . Burkholderia vietnamiensis G4 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 $Bv3F 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 pET21a 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 $Bv3F 0.7 mM '[U-13C, >90%; U-15 N, >90%]' 'sodium phosphate' 50 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $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' 0.05 . M pH 7.0 . pH pressure 1 . atm temperature 298 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 Bv3F _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 71 1 MET HA H 4.540 . 1 2 71 1 MET HB2 H 2.052 . 2 3 71 1 MET HG2 H 2.606 . 2 4 71 1 MET C C 175.993 . 1 5 71 1 MET CA C 55.715 . 1 6 71 1 MET CB C 33.150 . 1 7 71 1 MET CG C 31.896 . 1 8 72 2 SER H H 8.603 . 1 9 72 2 SER HA H 4.618 . 1 10 72 2 SER HB2 H 3.883 . 2 11 72 2 SER C C 174.326 . 1 12 72 2 SER CA C 58.281 . 1 13 72 2 SER CB C 63.802 . 1 14 72 2 SER N N 119.165 . 1 15 73 3 THR H H 8.387 . 1 16 73 3 THR HA H 4.385 . 1 17 73 3 THR HB H 4.199 . 1 18 73 3 THR HG2 H 1.180 . 1 19 73 3 THR C C 174.246 . 1 20 73 3 THR CA C 61.609 . 1 21 73 3 THR CB C 69.854 . 1 22 73 3 THR CG2 C 21.735 . 1 23 73 3 THR N N 117.474 . 1 24 74 4 VAL H H 8.155 . 1 25 74 4 VAL HA H 4.389 . 1 26 74 4 VAL HB H 2.036 . 1 27 74 4 VAL HG1 H 0.954 . 2 28 74 4 VAL HG2 H 0.920 . 2 29 74 4 VAL CA C 59.926 . 1 30 74 4 VAL CB C 32.633 . 1 31 74 4 VAL CG1 C 20.946 . 1 32 74 4 VAL CG2 C 20.450 . 1 33 74 4 VAL N N 124.787 . 1 34 75 5 PRO HA H 4.250 . 1 35 75 5 PRO HB2 H 2.184 . 2 36 75 5 PRO HB3 H 1.826 . 2 37 75 5 PRO HG2 H 2.031 . 2 38 75 5 PRO HD2 H 3.861 . 2 39 75 5 PRO HD3 H 3.714 . 2 40 75 5 PRO C C 175.163 . 1 41 75 5 PRO CA C 63.326 . 1 42 75 5 PRO CB C 32.372 . 1 43 75 5 PRO CG C 27.297 . 1 44 75 5 PRO CD C 50.832 . 1 45 76 6 LYS H H 7.907 . 1 46 76 6 LYS HA H 4.354 . 1 47 76 6 LYS HB2 H 1.497 . 2 48 76 6 LYS HG2 H 1.279 . 2 49 76 6 LYS HG3 H 0.949 . 2 50 76 6 LYS HD2 H 1.516 . 2 51 76 6 LYS HE2 H 2.855 . 2 52 76 6 LYS C C 175.038 . 1 53 76 6 LYS CA C 56.526 . 1 54 76 6 LYS CB C 35.550 . 1 55 76 6 LYS CG C 25.278 . 1 56 76 6 LYS CD C 29.333 . 1 57 76 6 LYS CE C 42.282 . 1 58 76 6 LYS N N 120.656 . 1 59 77 7 TYR H H 8.258 . 1 60 77 7 TYR HA H 5.418 . 1 61 77 7 TYR HB2 H 3.146 . 2 62 77 7 TYR HB3 H 3.076 . 2 63 77 7 TYR HD1 H 7.001 . 3 64 77 7 TYR HD2 H 7.001 . 3 65 77 7 TYR HE1 H 6.826 . 3 66 77 7 TYR HE2 H 6.826 . 3 67 77 7 TYR C C 175.638 . 1 68 77 7 TYR CA C 56.522 . 1 69 77 7 TYR CB C 42.720 . 1 70 77 7 TYR CD1 C 133.994 . 3 71 77 7 TYR CD2 C 133.994 . 3 72 77 7 TYR CE1 C 121.335 . 3 73 77 7 TYR CE2 C 121.335 . 3 74 77 7 TYR N N 117.870 . 1 75 78 8 ARG H H 9.284 . 1 76 78 8 ARG HA H 5.266 . 1 77 78 8 ARG HB2 H 1.704 . 2 78 78 8 ARG HB3 H 1.648 . 2 79 78 8 ARG HG2 H 1.300 . 2 80 78 8 ARG HG3 H 1.129 . 2 81 78 8 ARG HD2 H 3.115 . 2 82 78 8 ARG HD3 H 3.048 . 2 83 78 8 ARG C C 173.884 . 1 84 78 8 ARG CA C 54.977 . 1 85 78 8 ARG CB C 34.268 . 1 86 78 8 ARG CG C 27.271 . 1 87 78 8 ARG CD C 43.324 . 1 88 78 8 ARG N N 122.463 . 1 89 79 9 ASP H H 8.403 . 1 90 79 9 ASP HA H 5.042 . 1 91 79 9 ASP HB2 H 2.191 . 2 92 79 9 ASP HB3 H 1.494 . 2 93 79 9 ASP CA C 50.422 . 1 94 79 9 ASP CB C 41.350 . 1 95 79 9 ASP N N 126.970 . 1 96 80 10 PRO HA H 4.247 . 1 97 80 10 PRO HB2 H 2.373 . 2 98 80 10 PRO HB3 H 2.028 . 2 99 80 10 PRO HG2 H 2.160 . 2 100 80 10 PRO HG3 H 2.100 . 2 101 80 10 PRO HD2 H 4.417 . 2 102 80 10 PRO HD3 H 4.233 . 2 103 80 10 PRO C C 177.929 . 1 104 80 10 PRO CA C 64.250 . 1 105 80 10 PRO CB C 32.202 . 1 106 80 10 PRO CG C 27.272 . 1 107 80 10 PRO CD C 51.273 . 1 108 81 11 ALA H H 8.021 . 1 109 81 11 ALA HA H 4.245 . 1 110 81 11 ALA HB H 1.536 . 1 111 81 11 ALA C C 179.102 . 1 112 81 11 ALA CA C 54.419 . 1 113 81 11 ALA CB C 19.257 . 1 114 81 11 ALA N N 119.303 . 1 115 82 12 THR H H 6.884 . 1 116 82 12 THR HA H 4.387 . 1 117 82 12 THR HB H 4.133 . 1 118 82 12 THR HG2 H 1.086 . 1 119 82 12 THR C C 176.355 . 1 120 82 12 THR CA C 61.430 . 1 121 82 12 THR CB C 71.635 . 1 122 82 12 THR CG2 C 20.938 . 1 123 82 12 THR N N 104.428 . 1 124 83 13 GLY H H 8.552 . 1 125 83 13 GLY HA2 H 4.155 . 2 126 83 13 GLY HA3 H 3.473 . 2 127 83 13 GLY C C 174.123 . 1 128 83 13 GLY CA C 45.441 . 1 129 83 13 GLY N N 112.323 . 1 130 84 14 LYS H H 7.514 . 1 131 84 14 LYS HA H 4.123 . 1 132 84 14 LYS HB2 H 1.417 . 2 133 84 14 LYS HB3 H 0.623 . 2 134 84 14 LYS HG2 H 1.159 . 2 135 84 14 LYS HG3 H 1.254 . 2 136 84 14 LYS HD2 H 1.431 . 2 137 84 14 LYS HD3 H 1.208 . 2 138 84 14 LYS HE2 H 2.811 . 2 139 84 14 LYS C C 175.347 . 1 140 84 14 LYS CA C 57.546 . 1 141 84 14 LYS CB C 33.011 . 1 142 84 14 LYS CG C 25.776 . 1 143 84 14 LYS CD C 29.036 . 1 144 84 14 LYS CE C 42.248 . 1 145 84 14 LYS N N 121.271 . 1 146 85 15 THR H H 8.312 . 1 147 85 15 THR HA H 5.540 . 1 148 85 15 THR HB H 4.408 . 1 149 85 15 THR HG2 H 1.256 . 1 150 85 15 THR C C 174.888 . 1 151 85 15 THR CA C 59.904 . 1 152 85 15 THR CB C 73.139 . 1 153 85 15 THR CG2 C 21.389 . 1 154 85 15 THR N N 109.262 . 1 155 86 16 TRP H H 8.873 . 1 156 86 16 TRP HA H 5.495 . 1 157 86 16 TRP HB2 H 3.259 . 2 158 86 16 TRP HB3 H 3.131 . 2 159 86 16 TRP HD1 H 7.850 . 1 160 86 16 TRP HE1 H 10.026 . 1 161 86 16 TRP HE3 H 7.004 . 1 162 86 16 TRP HZ2 H 7.091 . 4 163 86 16 TRP HZ3 H 6.816 . 4 164 86 16 TRP HH2 H 6.592 . 1 165 86 16 TRP CA C 56.506 . 1 166 86 16 TRP CB C 32.386 . 1 167 86 16 TRP CD1 C 127.899 . 1 168 86 16 TRP CE3 C 133.994 . 1 169 86 16 TRP CZ2 C 125.320 . 4 170 86 16 TRP CZ3 C 121.589 . 4 171 86 16 TRP CH2 C 122.741 . 1 172 86 16 TRP N N 119.900 . 1 173 86 16 TRP NE1 N 133.805 . 1 174 87 17 SER HA H 4.380 . 1 175 87 17 SER HB2 H 3.905 . 2 176 87 17 SER HB3 H 3.864 . 2 177 87 17 SER CA C 59.075 . 1 178 87 17 SER CB C 64.375 . 1 179 88 18 GLY HA2 H 3.653 . 2 180 88 18 GLY HA3 H 1.296 . 2 181 88 18 GLY C C 172.612 . 1 182 88 18 GLY CA C 44.330 . 1 183 89 19 ARG H H 7.384 . 1 184 89 19 ARG HA H 4.514 . 1 185 89 19 ARG HB2 H 1.786 . 2 186 89 19 ARG HB3 H 1.633 . 2 187 89 19 ARG HG2 H 1.463 . 2 188 89 19 ARG HD2 H 3.129 . 2 189 89 19 ARG C C 176.625 . 1 190 89 19 ARG CA C 54.885 . 1 191 89 19 ARG CB C 31.828 . 1 192 89 19 ARG CG C 27.089 . 1 193 89 19 ARG CD C 43.209 . 1 194 89 19 ARG N N 119.744 . 1 195 90 20 GLY H H 8.757 . 1 196 90 20 GLY HA2 H 4.228 . 2 197 90 20 GLY HA3 H 3.823 . 2 198 90 20 GLY C C 173.879 . 1 199 90 20 GLY CA C 44.815 . 1 200 90 20 GLY N N 112.343 . 1 201 91 21 ARG H H 8.420 . 1 202 91 21 ARG HA H 4.066 . 1 203 91 21 ARG HB2 H 1.660 . 2 204 91 21 ARG HG2 H 1.495 . 2 205 91 21 ARG HG3 H 1.578 . 2 206 91 21 ARG HD2 H 3.130 . 2 207 91 21 ARG C C 176.444 . 1 208 91 21 ARG CA C 56.326 . 1 209 91 21 ARG CB C 30.390 . 1 210 91 21 ARG CG C 26.976 . 1 211 91 21 ARG CD C 43.295 . 1 212 91 21 ARG N N 122.313 . 1 213 92 22 GLN H H 8.440 . 1 214 92 22 GLN HA H 2.838 . 1 215 92 22 GLN HB2 H 1.516 . 2 216 92 22 GLN HB3 H 1.414 . 2 217 92 22 GLN HG2 H 1.676 . 2 218 92 22 GLN HG3 H 1.401 . 2 219 92 22 GLN HE21 H 6.722 . 2 220 92 22 GLN HE22 H 7.116 . 2 221 92 22 GLN CA C 53.605 . 1 222 92 22 GLN CB C 29.280 . 1 223 92 22 GLN CG C 33.407 . 1 224 92 22 GLN N N 126.821 . 1 225 92 22 GLN NE2 N 112.499 . 1 226 93 23 PRO HA H 4.033 . 1 227 93 23 PRO HB2 H 1.909 . 2 228 93 23 PRO HB3 H 0.531 . 2 229 93 23 PRO HG2 H 1.316 . 2 230 93 23 PRO HG3 H 0.714 . 2 231 93 23 PRO HD2 H 2.105 . 2 232 93 23 PRO HD3 H 1.391 . 2 233 93 23 PRO C C 177.454 . 1 234 93 23 PRO CA C 61.917 . 1 235 93 23 PRO CB C 32.374 . 1 236 93 23 PRO CG C 27.116 . 1 237 93 23 PRO CD C 49.137 . 1 238 94 24 ALA H H 8.621 . 1 239 94 24 ALA HA H 3.893 . 1 240 94 24 ALA HB H 1.381 . 1 241 94 24 ALA C C 179.366 . 1 242 94 24 ALA CA C 54.417 . 1 243 94 24 ALA CB C 18.318 . 1 244 94 24 ALA N N 124.858 . 1 245 95 25 TRP H H 6.993 . 1 246 95 25 TRP HA H 4.306 . 1 247 95 25 TRP HB2 H 3.409 . 2 248 95 25 TRP HB3 H 3.049 . 2 249 95 25 TRP HD1 H 7.383 . 1 250 95 25 TRP HE1 H 10.515 . 1 251 95 25 TRP HE3 H 7.616 . 1 252 95 25 TRP HZ2 H 7.002 . 4 253 95 25 TRP HZ3 H 6.378 . 4 254 95 25 TRP HH2 H 6.678 . 1 255 95 25 TRP C C 176.361 . 1 256 95 25 TRP CA C 56.517 . 1 257 95 25 TRP CB C 28.154 . 1 258 95 25 TRP CD1 C 114.771 . 1 259 95 25 TRP CZ2 C 113.833 . 4 260 95 25 TRP CZ3 C 122.507 . 4 261 95 25 TRP CH2 C 124.148 . 1 262 95 25 TRP N N 113.440 . 1 263 95 25 TRP NE1 N 131.867 . 1 264 96 26 LEU H H 6.319 . 1 265 96 26 LEU HA H 3.577 . 1 266 96 26 LEU HB2 H 1.104 . 2 267 96 26 LEU HB3 H 0.748 . 2 268 96 26 LEU HG H 0.416 . 1 269 96 26 LEU HD1 H 0.057 . 2 270 96 26 LEU HD2 H -0.018 . 2 271 96 26 LEU C C 176.849 . 1 272 96 26 LEU CA C 55.994 . 1 273 96 26 LEU CB C 41.738 . 1 274 96 26 LEU CG C 27.244 . 1 275 96 26 LEU CD1 C 25.247 . 1 276 96 26 LEU CD2 C 25.653 . 1 277 96 26 LEU N N 122.374 . 1 278 97 27 GLY H H 7.280 . 1 279 97 27 GLY HA2 H 3.850 . 2 280 97 27 GLY HA3 H 3.719 . 2 281 97 27 GLY C C 173.642 . 1 282 97 27 GLY CA C 45.738 . 1 283 97 27 GLY N N 104.885 . 1 284 98 28 ASN H H 8.440 . 1 285 98 28 ASN HA H 4.644 . 1 286 98 28 ASN HB2 H 2.843 . 2 287 98 28 ASN HB3 H 2.772 . 2 288 98 28 ASN HD21 H 6.918 . 2 289 98 28 ASN HD22 H 7.611 . 2 290 98 28 ASN C C 175.133 . 1 291 98 28 ASN CA C 53.474 . 1 292 98 28 ASN CB C 38.943 . 1 293 98 28 ASN N N 118.341 . 1 294 98 28 ASN ND2 N 113.438 . 1 295 99 29 ASP H H 8.080 . 1 296 99 29 ASP HA H 5.110 . 1 297 99 29 ASP HB2 H 2.912 . 2 298 99 29 ASP HB3 H 2.485 . 2 299 99 29 ASP CA C 51.358 . 1 300 99 29 ASP CB C 41.117 . 1 301 99 29 ASP N N 118.599 . 1 302 100 30 PRO HA H 4.340 . 1 303 100 30 PRO HB2 H 1.994 . 2 304 100 30 PRO HB3 H 1.945 . 2 305 100 30 PRO HG2 H 2.079 . 2 306 100 30 PRO HG3 H 1.785 . 2 307 100 30 PRO HD2 H 3.873 . 2 308 100 30 PRO HD3 H 3.486 . 2 309 100 30 PRO C C 177.486 . 1 310 100 30 PRO CA C 64.887 . 1 311 100 30 PRO CB C 31.914 . 1 312 100 30 PRO CG C 27.273 . 1 313 100 30 PRO CD C 50.417 . 1 314 101 31 ALA H H 8.028 . 1 315 101 31 ALA HA H 4.278 . 1 316 101 31 ALA HB H 1.532 . 1 317 101 31 ALA C C 179.625 . 1 318 101 31 ALA CA C 54.703 . 1 319 101 31 ALA CB C 18.362 . 1 320 101 31 ALA N N 118.705 . 1 321 102 32 ALA H H 7.791 . 1 322 102 32 ALA HA H 4.106 . 1 323 102 32 ALA HB H 1.220 . 1 324 102 32 ALA C C 178.541 . 1 325 102 32 ALA CA C 53.952 . 1 326 102 32 ALA CB C 18.360 . 1 327 102 32 ALA N N 120.605 . 1 328 103 33 PHE H H 8.255 . 1 329 103 33 PHE HA H 4.898 . 1 330 103 33 PHE HB2 H 3.885 . 2 331 103 33 PHE HB3 H 3.172 . 2 332 103 33 PHE HD1 H 7.004 . 3 333 103 33 PHE HD2 H 7.004 . 3 334 103 33 PHE HE1 H 6.587 . 3 335 103 33 PHE HE2 H 6.587 . 3 336 103 33 PHE HZ H 6.816 . 1 337 103 33 PHE C C 175.314 . 1 338 103 33 PHE CA C 57.276 . 1 339 103 33 PHE CB C 40.079 . 1 340 103 33 PHE CD1 C 133.994 . 3 341 103 33 PHE CD2 C 133.994 . 3 342 103 33 PHE CE1 C 118.522 . 3 343 103 33 PHE CE2 C 118.522 . 3 344 103 33 PHE CZ C 121.569 . 1 345 103 33 PHE N N 115.907 . 1 346 104 34 LEU H H 7.500 . 1 347 104 34 LEU HA H 4.178 . 1 348 104 34 LEU HB2 H 1.626 . 2 349 104 34 LEU HB3 H 1.558 . 2 350 104 34 LEU HG H 1.595 . 1 351 104 34 LEU HD1 H 0.824 . 2 352 104 34 LEU HD2 H 0.664 . 2 353 104 34 LEU C C 177.955 . 1 354 104 34 LEU CA C 56.262 . 1 355 104 34 LEU CB C 43.285 . 1 356 104 34 LEU CG C 27.149 . 1 357 104 34 LEU CD1 C 24.884 . 1 358 104 34 LEU CD2 C 24.637 . 1 359 104 34 LEU N N 123.806 . 1 360 105 35 ILE H H 8.144 . 1 361 105 35 ILE HA H 4.030 . 1 362 105 35 ILE HB H 1.602 . 1 363 105 35 ILE HG12 H 1.430 . 1 364 105 35 ILE HG13 H 1.005 . 1 365 105 35 ILE HG2 H 0.857 . 1 366 105 35 ILE HD1 H 0.722 . 1 367 105 35 ILE C C 175.993 . 1 368 105 35 ILE CA C 62.212 . 1 369 105 35 ILE CB C 38.680 . 1 370 105 35 ILE CG1 C 28.533 . 1 371 105 35 ILE CG2 C 17.418 . 1 372 105 35 ILE CD1 C 13.795 . 1 373 105 35 ILE N N 125.676 . 1 374 106 36 GLN H H 8.493 . 1 375 106 36 GLN HA H 4.657 . 1 376 106 36 GLN HB2 H 2.103 . 2 377 106 36 GLN HB3 H 1.910 . 2 378 106 36 GLN HG2 H 2.367 . 2 379 106 36 GLN HE21 H 6.866 . 2 380 106 36 GLN HE22 H 7.597 . 2 381 106 36 GLN CA C 53.255 . 1 382 106 36 GLN CB C 29.112 . 1 383 106 36 GLN CG C 33.437 . 1 384 106 36 GLN N N 126.282 . 1 385 106 36 GLN NE2 N 113.292 . 1 386 107 37 PRO HA H 4.402 . 1 387 107 37 PRO HB2 H 2.261 . 2 388 107 37 PRO HB3 H 1.894 . 2 389 107 37 PRO HG2 H 1.995 . 2 390 107 37 PRO HD2 H 3.743 . 2 391 107 37 PRO HD3 H 3.690 . 2 392 107 37 PRO C C 176.369 . 1 393 107 37 PRO CA C 63.169 . 1 394 107 37 PRO CB C 32.302 . 1 395 107 37 PRO CG C 27.396 . 1 396 107 37 PRO CD C 50.640 . 1 397 108 38 ASP H H 8.377 . 1 398 108 38 ASP HA H 4.563 . 1 399 108 38 ASP HB2 H 2.667 . 2 400 108 38 ASP HB3 H 2.551 . 2 401 108 38 ASP C C 175.815 . 1 402 108 38 ASP CA C 54.211 . 1 403 108 38 ASP CB C 41.006 . 1 404 108 38 ASP N N 120.899 . 1 405 109 39 LEU H H 8.067 . 1 406 109 39 LEU HA H 4.586 . 1 407 109 39 LEU HB2 H 1.573 . 2 408 109 39 LEU HG H 1.642 . 1 409 109 39 LEU HD1 H 0.931 . 2 410 109 39 LEU HD2 H 0.896 . 2 411 109 39 LEU CA C 53.384 . 1 412 109 39 LEU CB C 41.868 . 1 413 109 39 LEU CG C 26.888 . 1 414 109 39 LEU CD1 C 25.247 . 1 415 109 39 LEU CD2 C 23.547 . 1 416 109 39 LEU N N 124.129 . 1 417 110 40 PRO HA H 4.359 . 1 418 110 40 PRO HB2 H 2.286 . 2 419 110 40 PRO HB3 H 1.875 . 2 420 110 40 PRO HG2 H 1.989 . 2 421 110 40 PRO HD2 H 3.820 . 2 422 110 40 PRO HD3 H 3.635 . 2 423 110 40 PRO C C 176.810 . 1 424 110 40 PRO CA C 63.333 . 1 425 110 40 PRO CB C 32.084 . 1 426 110 40 PRO CG C 27.340 . 1 427 110 40 PRO CD C 50.671 . 1 428 111 41 ALA H H 8.257 . 1 429 111 41 ALA HA H 4.257 . 1 430 111 41 ALA HB H 1.362 . 1 431 111 41 ALA C C 178.116 . 1 432 111 41 ALA CA C 52.716 . 1 433 111 41 ALA CB C 19.153 . 1 434 111 41 ALA N N 124.371 . 1 435 112 42 ILE H H 8.036 . 1 436 112 42 ILE HA H 4.082 . 1 437 112 42 ILE HB H 1.838 . 1 438 112 42 ILE HG12 H 1.459 . 1 439 112 42 ILE HG13 H 1.168 . 1 440 112 42 ILE HG2 H 0.859 . 1 441 112 42 ILE HD1 H 0.843 . 1 442 112 42 ILE C C 176.385 . 1 443 112 42 ILE CA C 61.319 . 1 444 112 42 ILE CB C 38.552 . 1 445 112 42 ILE CG1 C 27.369 . 1 446 112 42 ILE CG2 C 17.496 . 1 447 112 42 ILE CD1 C 64.866 . 1 448 112 42 ILE N N 120.420 . 1 449 113 43 LEU H H 8.207 . 1 450 113 43 LEU HA H 4.315 . 1 451 113 43 LEU HB2 H 1.584 . 2 452 113 43 LEU HB3 H 1.497 . 2 453 113 43 LEU HG H 1.561 . 1 454 113 43 LEU HD1 H 0.885 . 2 455 113 43 LEU HD2 H 0.824 . 2 456 113 43 LEU C C 176.803 . 1 457 113 43 LEU CA C 55.121 . 1 458 113 43 LEU CB C 42.416 . 1 459 113 43 LEU CG C 26.931 . 1 460 113 43 LEU CD1 C 24.858 . 1 461 113 43 LEU CD2 C 23.475 . 1 462 113 43 LEU N N 126.355 . 1 463 114 44 GLU H H 8.189 . 1 464 114 44 GLU HA H 4.179 . 1 465 114 44 GLU HB2 H 1.873 . 2 466 114 44 GLU HG2 H 2.193 . 2 467 114 44 GLU HG3 H 2.130 . 2 468 114 44 GLU CA C 56.545 . 1 469 114 44 GLU CB C 30.527 . 1 470 114 44 GLU CG C 36.122 . 1 471 114 44 GLU N N 122.158 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 162,163 169,170 252,253 259,260 stop_ save_