data_16706 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for H2H2, a mini prion protein ; _BMRB_accession_number 16706 _BMRB_flat_file_name bmr16706.str _Entry_type original _Submission_date 2010-02-04 _Accession_date 2010-02-04 _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 Pastore Annalisa . . 2 Pauwels Kris . . 3 Adrover Miquel . . 4 'de Chiara' Cesira . . 5 Prigent Stephanie . . 6 Rezeai Human . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 356 "13C chemical shifts" 193 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-12 update BMRB 'complete entry citation' 2010-05-18 update BMRB 'update entry citation' 2010-03-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Prion fibrillization is mediated by a native structural element that comprises helices H2 and H3.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20375014 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adrover Miquel . . 2 Pauwels Kris . . 3 Prigent Stephanie . . 4 'de Chiara' Cesira . . 5 Xu Zhou . . 6 Chapuis Celine . . 7 Pastore Annalisa . . 8 Rezaei Human . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21004 _Page_last 21012 _Year 2010 _Details . loop_ _Keyword Aggregation 'Amyloid fibers' 'Prion protein' Sheep 'Solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name H2H3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label H2H3 $H2H3 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_H2H3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H2H3 _Molecular_mass 10227.3 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MRPVDQYSNQNNFVHDCVNI TVKQHTVTTTTKGENFTETD IKAMERVVEQMCITQYQRES QAYYQRGAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 146 MET 2 147 GLY 3 148 SER 4 149 SER 5 150 HIS 6 151 HIS 7 152 HIS 8 153 HIS 9 154 HIS 10 155 HIS 11 156 SER 12 157 SER 13 158 GLY 14 159 LEU 15 160 VAL 16 161 PRO 17 162 ARG 18 163 GLY 19 164 SER 20 165 HIS 21 166 MET 22 167 ARG 23 168 PRO 24 169 VAL 25 170 ASP 26 171 GLN 27 172 TYR 28 173 SER 29 174 ASN 30 175 GLN 31 176 ASN 32 177 ASN 33 178 PHE 34 179 VAL 35 180 HIS 36 181 ASP 37 182 CYS 38 183 VAL 39 184 ASN 40 185 ILE 41 186 THR 42 187 VAL 43 188 LYS 44 189 GLN 45 190 HIS 46 191 THR 47 192 VAL 48 193 THR 49 194 THR 50 195 THR 51 196 THR 52 197 LYS 53 198 GLY 54 199 GLU 55 200 ASN 56 201 PHE 57 202 THR 58 203 GLU 59 204 THR 60 205 ASP 61 206 ILE 62 207 LYS 63 208 ALA 64 209 MET 65 210 GLU 66 211 ARG 67 212 VAL 68 213 VAL 69 214 GLU 70 215 GLN 71 216 MET 72 217 CYS 73 218 ILE 74 219 THR 75 220 GLN 76 221 TYR 77 222 GLN 78 223 ARG 79 224 GLU 80 225 SER 81 226 GLN 82 227 ALA 83 228 TYR 84 229 TYR 85 230 GLN 86 231 ARG 87 232 GLY 88 233 ALA 89 234 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-07 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 2KTM "Solution Nmr Structure Of H2h3 Domain Of Ovine Prion Protein (residues 167-234)" 100.00 89 100.00 100.00 8.72e-59 GB AAQ81754 "prion protein [Ovis aries]" 75.28 80 97.01 98.51 8.64e-40 GB AIE40054 "prion protein, partial [Bubalus bubalis]" 76.40 69 97.06 98.53 1.75e-40 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 _Variant _Gene_mnemonic $H2H3 sheep 9940 Eukaryota Metazoa Ovis aries Suffolk 'ARQ variant' PRNP 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 $H2H3 'recombinant technology' . Escherichia coli BL21(DE3) pET-28a 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 _Concentration_min_value _Isotopic_labeling $H2H3 0.5 mM 0.7 '[U-100% 13C; U-100% 15N]' D2O 10 % . 'natural abundance' H2O 90 % . 'natural abundance' 'sodium citrate' 5 mM . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version v2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _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 $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_CBARO_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBARO _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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' 0.006 0.001 M pH 3.5 0.15 pH pressure 1 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 water C 13 protons ppm 0.0 na indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 0.0 na 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 '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D HCCH-TOCSY' CBARO 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 H2H3 _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 1 167 22 ARG H H 8.409 0.000 1 2 167 22 ARG HA H 4.495 0.000 1 3 167 22 ARG HB2 H 1.772 0.001 2 4 167 22 ARG HB3 H 1.853 0.000 2 5 167 22 ARG HD2 H 3.129 0.001 2 6 167 22 ARG HD3 H 3.185 0.000 2 7 167 22 ARG HE H 7.097 0.000 1 8 167 22 ARG HG2 H 1.644 0.002 2 9 167 22 ARG HG3 H 1.776 0.000 2 10 167 22 ARG CA C 54.620 0.000 1 11 167 22 ARG CB C 30.901 0.000 1 12 167 22 ARG CD C 43.206 0.000 1 13 167 22 ARG CG C 27.619 0.000 1 14 167 22 ARG N N 123.445 0.000 1 15 167 22 ARG NE N 108.959 0.000 1 16 168 23 PRO HA H 4.490 0.008 1 17 168 23 PRO HB2 H 2.353 0.000 2 18 168 23 PRO HB3 H 1.953 0.007 2 19 168 23 PRO HD2 H 3.530 0.003 2 20 168 23 PRO HD3 H 3.817 0.004 2 21 168 23 PRO HG2 H 2.028 0.001 2 22 168 23 PRO HG3 H 1.692 0.002 2 23 168 23 PRO CA C 63.440 0.000 1 24 168 23 PRO CB C 32.268 0.000 1 25 168 23 PRO CD C 50.589 0.000 1 26 168 23 PRO CG C 27.346 0.000 1 27 169 24 VAL H H 8.352 0.000 1 28 169 24 VAL HA H 4.041 0.010 1 29 169 24 VAL HB H 2.067 0.009 1 30 169 24 VAL HG1 H 0.903 0.003 1 31 169 24 VAL HG2 H 0.760 0.001 1 32 169 24 VAL CA C 64.056 0.000 1 33 169 24 VAL CB C 32.268 0.000 1 34 169 24 VAL CG1 C 20.510 0.000 2 35 169 24 VAL CG2 C 20.510 0.000 2 36 169 24 VAL N N 119.589 0.000 1 37 170 25 ASP H H 8.288 0.000 1 38 170 25 ASP HA H 4.527 0.000 1 39 170 25 ASP HB2 H 2.488 0.015 2 40 170 25 ASP HB3 H 2.706 0.015 2 41 170 25 ASP CA C 54.213 0.000 1 42 170 25 ASP CB C 39.924 0.000 1 43 170 25 ASP N N 119.960 0.000 1 44 171 26 GLN H H 8.251 0.000 1 45 171 26 GLN HA H 4.216 0.000 1 46 171 26 GLN HB2 H 2.054 0.010 2 47 171 26 GLN HB3 H 1.975 0.013 2 48 171 26 GLN HE21 H 7.576 0.000 2 49 171 26 GLN HE22 H 6.846 0.000 2 50 171 26 GLN HG2 H 2.156 0.002 2 51 171 26 GLN HG3 H 2.109 0.001 2 52 171 26 GLN CA C 56.202 0.000 1 53 171 26 GLN CB C 29.260 0.000 1 54 171 26 GLN CG C 33.564 0.000 1 55 171 26 GLN N N 119.100 0.000 1 56 171 26 GLN NE2 N 112.365 0.000 1 57 172 27 TYR H H 8.011 0.000 1 58 172 27 TYR HA H 4.695 0.000 1 59 172 27 TYR HB2 H 3.073 0.020 2 60 172 27 TYR HB3 H 2.904 0.014 2 61 172 27 TYR HD1 H 7.866 0.000 3 62 172 27 TYR HD2 H 7.866 0.000 3 63 172 27 TYR HE1 H 7.110 0.000 3 64 172 27 TYR HE2 H 7.110 0.000 3 65 172 27 TYR CA C 58.095 0.000 1 66 172 27 TYR CB C 39.651 0.000 1 67 172 27 TYR CD2 C 134.621 0.000 3 68 172 27 TYR CE2 C 119.297 0.000 3 69 172 27 TYR N N 118.712 0.000 1 70 173 28 SER H H 8.728 0.000 1 71 173 28 SER HA H 4.263 0.001 1 72 173 28 SER HB2 H 3.844 0.002 2 73 173 28 SER HB3 H 3.844 0.002 2 74 173 28 SER CA C 59.773 0.000 1 75 173 28 SER CB C 64.498 0.000 1 76 173 28 SER N N 115.769 0.000 1 77 174 29 ASN HA H 4.649 0.003 1 78 174 29 ASN HB2 H 3.003 0.001 2 79 174 29 ASN HB3 H 3.118 0.002 2 80 174 29 ASN HD21 H 7.612 0.000 2 81 174 29 ASN HD22 H 6.846 0.000 2 82 174 29 ASN CA C 53.356 0.000 1 83 174 29 ASN CB C 39.307 0.000 1 84 174 29 ASN ND2 N 113.314 0.000 1 85 175 30 GLN H H 8.580 0.000 1 86 175 30 GLN HB2 H 1.738 0.000 2 87 175 30 GLN HB3 H 1.849 0.000 2 88 175 30 GLN HE21 H 7.508 0.000 2 89 175 30 GLN HE22 H 6.869 0.000 2 90 175 30 GLN HG2 H 3.081 0.000 2 91 175 30 GLN HG3 H 2.936 0.000 2 92 175 30 GLN CA C 58.696 0.000 1 93 175 30 GLN N N 121.314 0.000 1 94 175 30 GLN NE2 N 112.254 0.000 1 95 176 31 ASN H H 8.415 0.001 1 96 176 31 ASN HA H 4.295 0.013 1 97 176 31 ASN HB2 H 2.767 0.008 2 98 176 31 ASN HB3 H 2.676 0.002 2 99 176 31 ASN HD21 H 7.618 0.000 2 100 176 31 ASN HD22 H 6.896 0.000 2 101 176 31 ASN CA C 56.033 0.000 1 102 176 31 ASN CB C 37.853 0.000 1 103 176 31 ASN N N 117.504 0.000 1 104 176 31 ASN ND2 N 112.640 0.000 1 105 177 32 ASN H H 8.477 0.000 1 106 177 32 ASN HA H 4.551 0.000 1 107 177 32 ASN HB2 H 3.044 0.015 2 108 177 32 ASN HB3 H 2.869 0.012 2 109 177 32 ASN HD21 H 7.646 0.000 2 110 177 32 ASN HD22 H 7.099 0.000 2 111 177 32 ASN CA C 55.763 0.000 1 112 177 32 ASN CB C 38.284 0.000 1 113 177 32 ASN N N 119.093 0.000 1 114 177 32 ASN ND2 N 112.077 0.000 1 115 178 33 PHE H H 7.683 0.000 1 116 178 33 PHE HA H 4.301 0.002 1 117 178 33 PHE HB2 H 3.011 0.002 2 118 178 33 PHE HB3 H 2.844 0.005 2 119 178 33 PHE HD1 H 6.770 0.000 3 120 178 33 PHE HD2 H 6.770 0.000 3 121 178 33 PHE HE1 H 7.812 0.000 3 122 178 33 PHE HE2 H 7.812 0.000 3 123 178 33 PHE HZ H 7.111 0.000 1 124 178 33 PHE CA C 61.224 0.000 1 125 178 33 PHE CB C 39.120 0.000 1 126 178 33 PHE CD1 C 130.221 0.000 3 127 178 33 PHE CD2 C 130.221 0.000 3 128 178 33 PHE CE1 C 132.823 0.000 3 129 178 33 PHE CE2 C 132.823 0.000 3 130 178 33 PHE N N 120.618 0.000 1 131 179 34 VAL H H 8.961 0.000 1 132 179 34 VAL HA H 3.827 0.000 1 133 179 34 VAL HB H 2.260 0.005 1 134 179 34 VAL HG1 H 1.087 0.002 1 135 179 34 VAL HG2 H 0.986 0.002 1 136 179 34 VAL CA C 67.460 0.000 1 137 179 34 VAL CB C 31.994 0.000 1 138 179 34 VAL CG1 C 22.150 0.000 2 139 179 34 VAL CG2 C 21.056 0.000 2 140 179 34 VAL N N 120.254 0.000 1 141 180 35 HIS H H 8.297 0.000 1 142 180 35 HIS HA H 4.304 0.000 1 143 180 35 HIS HB2 H 3.338 0.001 2 144 180 35 HIS HB3 H 3.338 0.001 2 145 180 35 HIS HD2 H 7.396 0.000 1 146 180 35 HIS HE1 H 8.255 0.000 1 147 180 35 HIS CA C 58.999 0.000 1 148 180 35 HIS CB C 28.166 0.000 1 149 180 35 HIS N N 117.384 0.000 1 150 181 36 ASP H H 7.648 0.000 1 151 181 36 ASP HA H 4.453 0.000 1 152 181 36 ASP HB2 H 2.676 0.008 2 153 181 36 ASP HB3 H 2.676 0.008 2 154 181 36 ASP CA C 56.909 0.000 1 155 181 36 ASP CB C 40.198 0.000 1 156 181 36 ASP N N 119.542 0.000 1 157 182 37 CYS H H 8.436 0.000 1 158 182 37 CYS HA H 4.168 0.000 1 159 182 37 CYS HB2 H 3.003 0.005 2 160 182 37 CYS HB3 H 2.624 0.012 2 161 182 37 CYS CA C 59.370 0.000 1 162 182 37 CYS CB C 40.745 0.000 1 163 182 37 CYS N N 120.446 0.000 1 164 183 38 VAL H H 9.103 0.000 1 165 183 38 VAL HA H 3.594 0.000 1 166 183 38 VAL HB H 2.147 0.002 1 167 183 38 VAL HG1 H 1.034 0.004 1 168 183 38 VAL HG2 H 1.045 0.000 1 169 183 38 VAL CA C 65.977 0.000 1 170 183 38 VAL CB C 31.721 0.000 1 171 183 38 VAL CG1 C 21.877 0.000 2 172 183 38 VAL CG2 C 24.611 0.000 2 173 183 38 VAL N N 124.740 0.000 1 174 184 39 ASN H H 7.541 0.000 1 175 184 39 ASN HA H 4.426 0.002 1 176 184 39 ASN HB2 H 2.775 0.015 2 177 184 39 ASN HB3 H 2.775 0.015 2 178 184 39 ASN HD21 H 7.635 0.000 2 179 184 39 ASN HD22 H 6.753 0.000 2 180 184 39 ASN CA C 56.067 0.000 1 181 184 39 ASN CB C 38.557 0.000 1 182 184 39 ASN N N 117.362 0.000 1 183 184 39 ASN ND2 N 111.857 0.000 1 184 185 40 ILE H H 8.237 0.000 1 185 185 40 ILE HA H 3.870 0.012 1 186 185 40 ILE HB H 1.842 0.008 1 187 185 40 ILE HD1 H 0.855 0.002 1 188 185 40 ILE HG12 H 1.156 0.012 2 189 185 40 ILE HG13 H 1.451 0.000 2 190 185 40 ILE HG2 H 0.848 0.010 1 191 185 40 ILE CA C 63.752 0.000 1 192 185 40 ILE CB C 38.830 0.000 1 193 185 40 ILE CD1 C 13.631 0.000 1 194 185 40 ILE CG1 C 27.346 0.000 1 195 185 40 ILE CG2 C 17.502 0.000 1 196 185 40 ILE N N 118.141 0.000 1 197 186 41 THR H H 8.015 0.000 1 198 186 41 THR HA H 3.990 0.001 1 199 186 41 THR HB H 4.210 0.008 1 200 186 41 THR HG2 H 1.290 0.009 1 201 186 41 THR CA C 66.381 0.000 1 202 186 41 THR CB C 70.003 0.000 1 203 186 41 THR CG2 C 21.603 0.000 1 204 186 41 THR N N 117.691 0.000 1 205 187 42 VAL H H 8.531 0.000 1 206 187 42 VAL HA H 3.841 0.001 1 207 187 42 VAL HB H 2.248 0.010 1 208 187 42 VAL HG1 H 1.069 0.001 1 209 187 42 VAL HG2 H 0.967 0.013 1 210 187 42 VAL CA C 65.741 0.000 1 211 187 42 VAL CB C 31.994 0.000 1 212 187 42 VAL CG1 C 22.424 0.000 2 213 187 42 VAL CG2 C 21.056 0.000 2 214 187 42 VAL N N 120.984 0.000 1 215 188 43 LYS H H 7.790 0.000 1 216 188 43 LYS HA H 4.193 0.000 1 217 188 43 LYS HB2 H 1.787 0.033 2 218 188 43 LYS HB3 H 1.933 0.008 2 219 188 43 LYS HD2 H 1.671 0.001 2 220 188 43 LYS HD3 H 1.671 0.001 2 221 188 43 LYS HE2 H 2.981 0.000 2 222 188 43 LYS HE3 H 2.981 0.000 2 223 188 43 LYS HG2 H 1.558 0.016 2 224 188 43 LYS HG3 H 1.457 0.017 2 225 188 43 LYS CA C 58.190 0.000 1 226 188 43 LYS CB C 32.268 0.000 1 227 188 43 LYS CD C 29.260 0.000 1 228 188 43 LYS CE C 42.112 0.000 1 229 188 43 LYS CG C 25.432 0.000 1 230 188 43 LYS N N 120.862 0.000 1 231 189 44 GLN H H 7.945 0.000 1 232 189 44 GLN HA H 4.208 0.000 1 233 189 44 GLN HB2 H 2.096 0.018 2 234 189 44 GLN HB3 H 2.096 0.018 2 235 189 44 GLN HE21 H 7.430 0.000 2 236 189 44 GLN HE22 H 6.859 0.000 2 237 189 44 GLN HG2 H 2.499 0.004 2 238 189 44 GLN HG3 H 2.385 0.012 2 239 189 44 GLN CA C 56.842 0.000 1 240 189 44 GLN CB C 28.439 0.000 1 241 189 44 GLN CG C 34.182 0.000 1 242 189 44 GLN N N 117.702 0.000 1 243 189 44 GLN NE2 N 111.579 0.000 1 244 190 45 HIS H H 8.136 0.000 1 245 190 45 HIS HA H 4.687 0.000 1 246 190 45 HIS HB2 H 3.336 0.023 2 247 190 45 HIS HB3 H 3.221 0.003 2 248 190 45 HIS HD2 H 7.253 0.000 1 249 190 45 HIS HE1 H 8.086 0.000 1 250 190 45 HIS CA C 56.067 0.000 1 251 190 45 HIS CB C 28.713 0.000 1 252 190 45 HIS N N 117.198 0.000 1 253 191 46 THR H H 8.098 0.000 1 254 191 46 THR HA H 4.334 0.000 1 255 191 46 THR HB H 4.228 0.010 1 256 191 46 THR HG2 H 1.195 0.006 1 257 191 46 THR CA C 62.673 0.000 1 258 191 46 THR CB C 70.003 0.000 1 259 191 46 THR CG2 C 22.424 0.000 1 260 191 46 THR N N 114.868 0.000 1 261 192 47 VAL H H 8.182 0.000 1 262 192 47 VAL HA H 4.234 0.000 1 263 192 47 VAL HB H 2.132 0.008 1 264 192 47 VAL HG1 H 0.933 0.001 1 265 192 47 VAL HG2 H 0.933 0.002 1 266 192 47 VAL CA C 62.808 0.000 1 267 192 47 VAL CB C 32.541 0.000 1 268 192 47 VAL CG1 C 21.056 0.000 2 269 192 47 VAL CG2 C 21.056 0.000 2 270 192 47 VAL N N 122.304 0.000 1 271 193 48 THR H H 8.246 0.000 1 272 193 48 THR HA H 4.467 0.000 1 273 193 48 THR HB H 4.248 0.014 1 274 193 48 THR HG2 H 1.199 0.015 1 275 193 48 THR CA C 61.999 0.000 1 276 193 48 THR CB C 70.003 0.000 1 277 193 48 THR CG2 C 21.603 0.000 1 278 193 48 THR N N 117.170 0.000 1 279 194 49 THR H H 8.242 0.000 1 280 194 49 THR HA H 4.473 0.000 1 281 194 49 THR HB H 4.333 0.002 1 282 194 49 THR HG2 H 1.231 0.001 1 283 194 49 THR CA C 61.965 0.014 1 284 194 49 THR CB C 70.003 0.000 1 285 194 49 THR CG2 C 21.877 0.000 1 286 194 49 THR N N 115.312 0.000 1 287 195 50 THR H H 8.157 0.000 1 288 195 50 THR HA H 4.452 0.015 1 289 195 50 THR HB H 4.284 0.003 1 290 195 50 THR HG2 H 1.218 0.001 1 291 195 50 THR CA C 61.999 0.034 1 292 195 50 THR CB C 70.003 0.000 1 293 195 50 THR CG2 C 21.330 0.000 1 294 195 50 THR N N 115.723 0.000 1 295 196 51 THR H H 8.182 0.000 1 296 196 51 THR HA H 4.484 0.000 1 297 196 51 THR HB H 4.350 0.000 1 298 196 51 THR HG2 H 1.228 0.001 1 299 196 51 THR CA C 62.269 0.000 1 300 196 51 THR CB C 70.003 0.000 1 301 196 51 THR CG2 C 21.330 0.000 1 302 196 51 THR N N 116.282 0.000 1 303 197 52 LYS H H 8.302 0.000 1 304 197 52 LYS HA H 4.346 0.000 1 305 197 52 LYS HB2 H 1.805 0.013 2 306 197 52 LYS HB3 H 1.863 0.001 2 307 197 52 LYS HD2 H 1.693 0.028 2 308 197 52 LYS HD3 H 1.693 0.028 2 309 197 52 LYS HE2 H 2.955 0.001 2 310 197 52 LYS HE3 H 3.008 0.001 2 311 197 52 LYS HG2 H 1.482 0.018 2 312 197 52 LYS HG3 H 1.402 0.003 2 313 197 52 LYS CA C 56.673 0.000 1 314 197 52 LYS CB C 33.362 0.000 1 315 197 52 LYS CD C 28.713 0.000 1 316 197 52 LYS CE C 42.659 0.000 1 317 197 52 LYS CG C 25.158 0.000 1 318 197 52 LYS N N 123.143 0.000 1 319 198 53 GLY H H 8.371 0.000 1 320 198 53 GLY HA2 H 4.014 0.000 1 321 198 53 GLY HA3 H 3.889 0.000 2 322 198 53 GLY CA C 45.247 0.000 1 323 198 53 GLY N N 110.112 0.000 1 324 199 54 GLU H H 8.120 0.000 1 325 199 54 GLU HA H 4.312 0.000 1 326 199 54 GLU HB2 H 1.842 0.004 2 327 199 54 GLU HB3 H 1.961 0.004 2 328 199 54 GLU HG2 H 2.250 0.007 2 329 199 54 GLU HG3 H 2.250 0.007 2 330 199 54 GLU CA C 55.999 0.000 1 331 199 54 GLU CB C 29.807 0.000 1 332 199 54 GLU CG C 34.729 0.000 1 333 199 54 GLU N N 119.970 0.000 1 334 200 55 ASN H H 8.473 0.000 1 335 200 55 ASN HA H 4.757 0.000 1 336 200 55 ASN HB2 H 2.756 0.001 2 337 200 55 ASN HB3 H 2.665 0.000 2 338 200 55 ASN HD21 H 7.573 0.000 2 339 200 55 ASN HD22 H 6.905 0.000 2 340 200 55 ASN CA C 52.929 0.000 1 341 200 55 ASN CB C 39.104 0.000 1 342 200 55 ASN N N 119.660 0.000 1 343 200 55 ASN ND2 N 113.025 0.000 1 344 201 56 PHE H H 8.258 0.000 1 345 201 56 PHE HA H 4.849 0.000 1 346 201 56 PHE HB2 H 3.192 0.007 2 347 201 56 PHE HB3 H 2.998 0.010 2 348 201 56 PHE HD1 H 7.263 0.000 3 349 201 56 PHE HD2 H 7.263 0.000 3 350 201 56 PHE HE1 H 7.223 0.000 3 351 201 56 PHE HE2 H 7.223 0.000 3 352 201 56 PHE HZ H 7.470 0.000 1 353 201 56 PHE CA C 57.516 0.000 1 354 201 56 PHE CB C 40.198 0.000 1 355 201 56 PHE CD1 C 132.623 0.000 3 356 201 56 PHE CD2 C 132.623 0.000 3 357 201 56 PHE CE1 C 130.839 0.000 3 358 201 56 PHE CE2 C 130.839 0.000 3 359 201 56 PHE N N 121.169 0.000 1 360 202 57 THR H H 8.664 0.000 1 361 202 57 THR HA H 4.497 0.000 1 362 202 57 THR HB H 4.524 0.001 1 363 202 57 THR HG2 H 1.247 0.009 1 364 202 57 THR CA C 61.291 0.000 1 365 202 57 THR CB C 70.311 0.000 1 366 202 57 THR CG2 C 22.424 0.000 1 367 202 57 THR N N 115.312 0.000 1 368 203 58 GLU H H 8.756 0.000 1 369 203 58 GLU HA H 4.229 0.000 1 370 203 58 GLU HB2 H 2.090 0.001 2 371 203 58 GLU HB3 H 1.982 0.000 2 372 203 58 GLU HG2 H 2.243 0.006 2 373 203 58 GLU HG3 H 2.334 0.005 2 374 203 58 GLU CA C 58.291 0.000 1 375 203 58 GLU CB C 29.133 0.000 1 376 203 58 GLU CG C 34.455 0.000 1 377 203 58 GLU N N 121.795 0.000 1 378 204 59 THR H H 8.075 0.000 1 379 204 59 THR HA H 4.072 0.015 1 380 204 59 THR HB H 4.130 0.011 1 381 204 59 THR HG2 H 1.205 0.003 1 382 204 59 THR CA C 64.527 0.000 1 383 204 59 THR CB C 68.909 0.000 1 384 204 59 THR CG2 C 21.867 0.000 1 385 204 59 THR N N 114.222 0.000 1 386 205 60 ASP H H 7.973 0.000 1 387 205 60 ASP HA H 4.560 0.000 1 388 205 60 ASP HB2 H 2.839 0.008 2 389 205 60 ASP HB3 H 2.709 0.007 2 390 205 60 ASP CA C 55.763 0.000 1 391 205 60 ASP CB C 40.471 0.000 1 392 205 60 ASP N N 123.290 0.000 1 393 206 61 ILE H H 8.225 0.000 1 394 206 61 ILE HA H 3.789 0.015 1 395 206 61 ILE HB H 1.940 0.017 1 396 206 61 ILE HD1 H 0.798 0.004 1 397 206 61 ILE HG12 H 1.205 0.000 2 398 206 61 ILE HG13 H 1.536 0.004 2 399 206 61 ILE HG2 H 0.912 0.011 1 400 206 61 ILE CA C 63.954 0.000 1 401 206 61 ILE CB C 38.010 0.000 1 402 206 61 ILE CD1 C 12.853 0.000 1 403 206 61 ILE CG1 C 28.439 0.000 1 404 206 61 ILE CG2 C 17.228 0.000 1 405 206 61 ILE N N 122.848 0.000 1 406 207 62 LYS H H 8.186 0.000 1 407 207 62 LYS HA H 4.111 0.000 1 408 207 62 LYS HB2 H 1.657 0.001 2 409 207 62 LYS HB3 H 1.853 0.001 2 410 207 62 LYS HD2 H 1.674 0.006 2 411 207 62 LYS HD3 H 1.693 0.001 2 412 207 62 LYS HE2 H 2.978 0.000 2 413 207 62 LYS HE3 H 2.978 0.000 2 414 207 62 LYS HG2 H 1.610 0.004 2 415 207 62 LYS HG3 H 1.525 0.001 2 416 207 62 LYS CA C 59.019 0.000 1 417 207 62 LYS CB C 32.815 0.000 1 418 207 62 LYS CD C 29.533 0.000 1 419 207 62 LYS CE C 41.838 0.000 1 420 207 62 LYS CG C 25.158 0.000 1 421 207 62 LYS N N 120.736 0.000 1 422 208 63 ALA H H 7.881 0.000 1 423 208 63 ALA HA H 4.147 0.012 1 424 208 63 ALA HB H 1.492 0.000 1 425 208 63 ALA CA C 54.811 0.000 1 426 208 63 ALA CB C 18.322 0.000 1 427 208 63 ALA N N 121.944 0.000 1 428 209 64 MET H H 8.005 0.000 1 429 209 64 MET HA H 4.214 0.000 1 430 209 64 MET HB2 H 2.174 0.002 2 431 209 64 MET HB3 H 2.174 0.002 2 432 209 64 MET HE H 2.092 0.000 1 433 209 64 MET HG2 H 2.378 0.000 2 434 209 64 MET HG3 H 2.300 0.000 2 435 209 64 MET CA C 58.148 0.000 1 436 209 64 MET CB C 33.635 0.000 1 437 209 64 MET CE C 17.002 0.000 1 438 209 64 MET CG C 35.002 0.000 1 439 209 64 MET N N 118.638 0.000 1 440 210 65 GLU H H 8.458 0.001 1 441 210 65 GLU HA H 3.761 0.007 1 442 210 65 GLU HB2 H 2.201 0.012 2 443 210 65 GLU HB3 H 2.072 0.001 2 444 210 65 GLU HG2 H 2.200 0.014 2 445 210 65 GLU HG3 H 2.573 0.001 2 446 210 65 GLU CA C 59.758 0.000 1 447 210 65 GLU CB C 28.164 0.000 1 448 210 65 GLU CG C 35.276 0.000 1 449 210 65 GLU N N 119.483 0.000 1 450 211 66 ARG H H 7.809 0.000 1 451 211 66 ARG HA H 4.171 0.000 1 452 211 66 ARG HB2 H 1.945 0.009 2 453 211 66 ARG HB3 H 1.866 0.004 2 454 211 66 ARG HD2 H 3.172 0.000 2 455 211 66 ARG HD3 H 3.172 0.000 2 456 211 66 ARG HE H 7.303 0.000 1 457 211 66 ARG HG2 H 1.841 0.003 2 458 211 66 ARG HG3 H 1.841 0.003 2 459 211 66 ARG CA C 59.221 0.000 1 460 211 66 ARG CB C 30.080 0.000 1 461 211 66 ARG CD C 43.479 0.000 1 462 211 66 ARG CG C 27.346 0.000 1 463 211 66 ARG N N 118.544 0.000 1 464 211 66 ARG NE N 109.296 0.000 1 465 212 67 VAL H H 7.592 0.000 1 466 212 67 VAL HA H 3.850 0.002 1 467 212 67 VAL HB H 2.276 0.010 1 468 212 67 VAL HG1 H 1.002 0.010 1 469 212 67 VAL HG2 H 1.114 0.004 1 470 212 67 VAL CA C 65.909 0.000 1 471 212 67 VAL CB C 32.268 0.000 1 472 212 67 VAL CG1 C 21.603 0.000 2 473 212 67 VAL CG2 C 22.697 0.000 2 474 212 67 VAL N N 119.972 0.000 1 475 213 68 VAL H H 8.234 0.000 1 476 213 68 VAL HA H 3.805 0.000 1 477 213 68 VAL HB H 2.161 0.010 1 478 213 68 VAL HG1 H 1.089 0.000 1 479 213 68 VAL HG2 H 0.932 0.008 1 480 213 68 VAL CA C 65.933 0.000 1 481 213 68 VAL CB C 31.994 0.000 1 482 213 68 VAL CG1 C 23.517 0.000 2 483 213 68 VAL CG2 C 21.603 0.000 2 484 213 68 VAL N N 120.969 0.000 1 485 214 69 GLU H H 8.597 0.003 1 486 214 69 GLU HA H 3.597 0.010 1 487 214 69 GLU HB2 H 2.177 0.009 2 488 214 69 GLU HB3 H 2.177 0.009 2 489 214 69 GLU HG2 H 2.179 0.020 2 490 214 69 GLU HG3 H 2.179 0.020 2 491 214 69 GLU CA C 60.516 0.000 1 492 214 69 GLU CB C 28.439 0.000 1 493 214 69 GLU CG C 35.431 0.000 1 494 214 69 GLU N N 121.218 0.000 1 495 215 70 GLN H H 7.814 0.000 1 496 215 70 GLN HA H 4.068 0.000 1 497 215 70 GLN HB2 H 2.094 0.001 2 498 215 70 GLN HB3 H 2.225 0.001 2 499 215 70 GLN HE21 H 7.527 0.000 2 500 215 70 GLN HE22 H 6.917 0.000 2 501 215 70 GLN HG2 H 2.470 0.008 2 502 215 70 GLN HG3 H 2.470 0.008 2 503 215 70 GLN CA C 58.797 0.000 1 504 215 70 GLN CB C 28.439 0.000 1 505 215 70 GLN CG C 33.635 0.000 1 506 215 70 GLN N N 116.584 0.000 1 507 215 70 GLN NE2 N 112.693 0.000 1 508 216 71 MET H H 8.179 0.000 1 509 216 71 MET HA H 4.210 0.001 1 510 216 71 MET HB2 H 2.395 0.002 2 511 216 71 MET HB3 H 2.395 0.002 2 512 216 71 MET HE H 1.908 0.003 1 513 216 71 MET HG2 H 2.457 0.004 2 514 216 71 MET HG3 H 2.457 0.004 2 515 216 71 MET CA C 58.819 0.000 1 516 216 71 MET CB C 34.729 0.000 1 517 216 71 MET CE C 16.681 0.000 1 518 216 71 MET CG C 31.994 0.000 1 519 216 71 MET N N 120.709 0.000 1 520 217 72 CYS H H 8.735 0.001 1 521 217 72 CYS HA H 4.607 0.000 1 522 217 72 CYS HB2 H 3.455 0.003 2 523 217 72 CYS HB3 H 2.903 0.002 2 524 217 72 CYS CA C 59.134 0.000 1 525 217 72 CYS CB C 41.838 0.000 1 526 217 72 CYS N N 120.364 0.000 1 527 218 73 ILE H H 8.722 0.000 1 528 218 73 ILE HA H 3.858 0.012 1 529 218 73 ILE HB H 1.822 0.008 1 530 218 73 ILE HD1 H 0.731 0.001 1 531 218 73 ILE HG12 H 1.574 0.001 2 532 218 73 ILE HG13 H 1.151 0.000 2 533 218 73 ILE HG2 H 0.867 0.004 1 534 218 73 ILE CA C 64.014 0.013 1 535 218 73 ILE CB C 38.557 0.000 1 536 218 73 ILE CD1 C 13.400 0.000 1 537 218 73 ILE CG1 C 29.260 0.000 1 538 218 73 ILE CG2 C 17.228 0.000 1 539 218 73 ILE N N 123.515 0.000 1 540 219 74 THR H H 8.217 0.000 1 541 219 74 THR HA H 4.023 0.005 1 542 219 74 THR HB H 4.337 0.017 1 543 219 74 THR HG2 H 1.300 0.012 1 544 219 74 THR CA C 66.550 0.000 1 545 219 74 THR CB C 68.858 0.000 1 546 219 74 THR CG2 C 21.877 0.000 1 547 219 74 THR N N 116.819 0.000 1 548 220 75 GLN H H 8.368 0.000 1 549 220 75 GLN HA H 4.257 0.003 1 550 220 75 GLN HB2 H 2.313 0.010 2 551 220 75 GLN HB3 H 2.313 0.010 2 552 220 75 GLN HE21 H 7.500 0.000 2 553 220 75 GLN HE22 H 6.859 0.000 2 554 220 75 GLN HG2 H 2.778 0.001 2 555 220 75 GLN HG3 H 2.596 0.001 2 556 220 75 GLN CA C 59.269 0.000 1 557 220 75 GLN CB C 32.268 0.000 1 558 220 75 GLN CG C 31.994 0.000 1 559 220 75 GLN N N 121.828 0.000 1 560 220 75 GLN NE2 N 112.061 0.000 1 561 221 76 TYR H H 8.354 0.000 1 562 221 76 TYR HA H 3.296 0.000 1 563 221 76 TYR HB2 H 2.878 0.009 2 564 221 76 TYR HB3 H 3.076 0.003 2 565 221 76 TYR HD1 H 7.620 0.000 3 566 221 76 TYR HD2 H 7.620 0.000 3 567 221 76 TYR HE1 H 6.501 0.000 3 568 221 76 TYR HE2 H 6.501 0.000 3 569 221 76 TYR CA C 61.662 0.000 1 570 221 76 TYR CB C 37.737 0.000 1 571 221 76 TYR CD1 C 133.634 0.000 3 572 221 76 TYR CD2 C 133.634 0.000 3 573 221 76 TYR CE1 C 118.768 0.000 3 574 221 76 TYR CE2 C 118.768 0.000 3 575 221 76 TYR N N 120.198 0.000 1 576 222 77 GLN H H 8.403 0.000 1 577 222 77 GLN HA H 3.740 0.001 1 578 222 77 GLN HB2 H 2.094 0.004 2 579 222 77 GLN HB3 H 2.241 0.001 2 580 222 77 GLN HE21 H 7.513 0.000 2 581 222 77 GLN HE22 H 6.843 0.000 2 582 222 77 GLN HG2 H 2.460 0.006 2 583 222 77 GLN HG3 H 2.706 0.005 2 584 222 77 GLN CA C 58.864 0.000 1 585 222 77 GLN CB C 28.166 0.000 1 586 222 77 GLN CG C 33.908 0.000 1 587 222 77 GLN N N 119.294 0.000 1 588 222 77 GLN NE2 N 111.012 0.000 1 589 223 78 ARG H H 8.190 0.000 1 590 223 78 ARG HA H 4.093 0.003 1 591 223 78 ARG HB2 H 1.964 0.000 2 592 223 78 ARG HB3 H 1.964 0.000 2 593 223 78 ARG HD2 H 3.250 0.000 2 594 223 78 ARG HD3 H 3.250 0.000 2 595 223 78 ARG HE H 7.250 0.000 1 596 223 78 ARG HG2 H 1.684 0.001 2 597 223 78 ARG HG3 H 1.824 0.000 2 598 223 78 ARG CA C 58.831 0.000 1 599 223 78 ARG CB C 30.354 0.000 1 600 223 78 ARG CD C 43.206 0.000 1 601 223 78 ARG CG C 27.619 0.000 1 602 223 78 ARG N N 118.790 0.000 1 603 223 78 ARG NE N 109.652 0.000 1 604 224 79 GLU H H 8.353 0.000 1 605 224 79 GLU HA H 4.100 0.000 1 606 224 79 GLU HB2 H 1.789 0.016 2 607 224 79 GLU HB3 H 1.684 0.013 2 608 224 79 GLU HG2 H 2.414 0.004 2 609 224 79 GLU HG3 H 2.542 0.012 2 610 224 79 GLU CA C 58.359 0.000 1 611 224 79 GLU CB C 28.166 0.000 1 612 224 79 GLU CG C 33.635 0.000 1 613 224 79 GLU N N 118.277 0.000 1 614 225 80 SER H H 8.127 0.000 1 615 225 80 SER HA H 3.928 0.000 1 616 225 80 SER HB2 H 3.578 0.002 2 617 225 80 SER HB3 H 3.338 0.006 2 618 225 80 SER CA C 60.516 0.000 1 619 225 80 SER CB C 63.167 0.000 1 620 225 80 SER N N 115.093 0.000 1 621 226 81 GLN N N 120.837 0.000 1 stop_ save_