data_27134 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C-terminal domain of merozoite surface protein 2 ; _BMRB_accession_number 27134 _BMRB_flat_file_name bmr27134.str _Entry_type original _Submission_date 2017-06-11 _Accession_date 2017-06-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Study the impact of lipid interaction on the C-terminal MSP2' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Sreedam C. . 2 Morales Rodrigo A.V. . 3 Seow Jeffrey . . 4 Bankala Krishnarjuna . . 5 Dissanayake Ravindu . . 6 Anders Robin F. . 7 MacRaild Christopher A. . 8 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 196 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-03 update BMRB 'update entry citation' 2017-06-15 original author 'original release' stop_ _Original_release_date 2017-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lipid interactions modulate the structural and antigenic properties of the C-terminal domain of the malaria antigen merozoite surface protein 2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28618199 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Sreedam C. . 2 Morales Rodrigo . . 3 Seow Jeffrey . . 4 Krishnarjuna Bankala . . 5 Dissanayake Ravindu . . 6 Anders Robin F. . 7 MacRaild Christopher A. . 8 Norton Raymond S. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 284 _Journal_issue 16 _Journal_ISSN 1742-4658 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2649 _Page_last 2662 _Year 2017 _Details . loop_ _Keyword antigenicity 'lipid interaction' liposome malaria 'merozoite surface protein 2' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of MSP2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MSP2 (172-221)' $C-terminal_domain_of_MSP2 stop_ _System_molecular_weight 6300 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C-terminal_domain_of_MSP2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-terminal_domain_of_MSP2 _Molecular_mass 6300 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ; MSP2 of the P. falciparum is a potential component of a malaria vaccine. The exact role of MSP2 is not clear but it has been shown to be essential for growth in vitro of asexual parasites. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; APENKGTGQHGHMHGSRNNH PQNTSDSQKECTDGNKENCG AATSLLSNSSLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 172 ALA 2 173 PRO 3 174 GLU 4 175 ASN 5 176 LYS 6 177 GLY 7 178 THR 8 179 GLY 9 180 GLN 10 181 HIS 11 182 GLY 12 183 HIS 13 184 MET 14 185 HIS 15 186 GLY 16 187 SER 17 188 ARG 18 189 ASN 19 190 ASN 20 191 HIS 21 192 PRO 22 193 GLN 23 194 ASN 24 195 THR 25 196 SER 26 197 ASP 27 198 SER 28 199 GLN 29 200 LYS 30 201 GLU 31 202 CYS 32 203 THR 33 204 ASP 34 205 GLY 35 206 ASN 36 207 LYS 37 208 GLU 38 209 ASN 39 210 CYS 40 211 GLY 41 212 ALA 42 213 ALA 43 214 THR 44 215 SER 45 216 LEU 46 217 LEU 47 218 SER 48 219 ASN 49 220 SER 50 221 SER 51 222 LEU 52 223 GLU 53 224 HIS 54 225 HIS 55 226 HIS 56 227 HIS 57 228 HIS 58 229 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C-terminal_domain_of_MSP2 'malaria parasite P. falciparum' 5833 Eukaryota . Plasmodium falciparum 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 $C-terminal_domain_of_MSP2 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample used for recording 1H-15N HSQC spectra' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminal_domain_of_MSP2 100 uM '[U-98% 15N]' 'Sodium acetate' 20 mM '[U-99% 2H]' D2O 5 '% v/v' '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Sample used for recording 1H-15N HSQC spectra in presence of DPC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminal_domain_of_MSP2 100 uM '[U-98% 15N]' 'Sodium acetate' 20 mM '[U-99% 2H]' D2O 5 '% v/v' '[U-100% 2H]' DPC 100 mM '[U-98% 2H]' DOGS-NTA 1 mM 'natural abundance' 'Nickel sulphate' 0.2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Sample used for 3D heteronuclear triple resonance experiments(HNCACB, HN(CO)CACB and HNCA) to make resonance assignments' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminal_domain_of_MSP2 1.25 mM '[U-99% 13C; U-98% 15N]' 'Sodium acetate' 20 mM '[U-99% 2H]' D2O 5 '% v/v' '[U-100% 2H]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; Sample used for 3D heteronuclear triple resonance experiments(HNCACB, HN(CO)CA) to make resonance assignments in the presence of DPC ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminal_domain_of_MSP2 1.25 mM '[U-99% 13C; U-98% 15N]' 'Sodium acetate' 20 mM '[U-99% 2H]' D2O 5 '% v/v' '[U-100% 2H]' Dodecylphosphocholine 200 mM '[U-98% 2H]' DOGS-NTA 2 mM 'natural abundance' 'Nickel sulphate' 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance lll' _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HNCOCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH 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 dioxane C 13 'methylene protons' ppm 3.75 na indirect . . . 0.251449530 dioxane H 1 'methylene protons' ppm 3.75 external direct . . . 1 dioxane N 15 'methylene protons' ppm 3.75 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_C-terminal_domain_of_MSP2_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNMR stop_ loop_ _Experiment_label '3D HN(CO)CACB' '3D HNCACB' '3D HNCA' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MSP2 (172-221)' _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 1 173 2 PRO CA C 62.881 0.000 1 2 173 2 PRO CB C 31.710 0.000 1 3 174 3 GLU H H 8.649 0.002 1 4 174 3 GLU CA C 56.349 0.000 1 5 174 3 GLU CB C 29.935 0.024 1 6 174 3 GLU N N 121.954 0.000 1 7 175 4 ASN H H 8.576 0.003 1 8 175 4 ASN CA C 52.961 0.009 1 9 175 4 ASN CB C 38.608 0.005 1 10 175 4 ASN N N 120.939 0.008 1 11 176 5 LYS H H 8.465 0.002 1 12 176 5 LYS CA C 56.488 0.000 1 13 176 5 LYS CB C 32.626 0.055 1 14 176 5 LYS N N 122.520 0.001 1 15 177 6 GLY H H 8.468 0.002 1 16 177 6 GLY CA C 45.168 0.000 1 17 177 6 GLY N N 109.564 0.001 1 18 178 7 THR H H 8.132 0.001 1 19 178 7 THR CA C 61.889 0.001 1 20 178 7 THR CB C 69.649 0.056 1 21 178 7 THR N N 112.983 0.004 1 22 179 8 GLY H H 8.494 0.001 1 23 179 8 GLY CA C 45.162 0.066 1 24 179 8 GLY N N 111.027 0.000 1 25 180 9 GLN H H 8.243 0.004 1 26 180 9 GLN CA C 55.768 0.004 1 27 180 9 GLN CB C 29.008 0.008 1 28 180 9 GLN N N 119.657 0.009 1 29 181 10 HIS H H 8.593 0.004 1 30 181 10 HIS CA C 55.098 0.055 1 31 181 10 HIS CB C 28.728 0.000 1 32 181 10 HIS N N 119.469 0.013 1 33 182 11 GLY H H 8.419 0.002 1 34 182 11 GLY CA C 45.014 0.076 1 35 182 11 GLY N N 109.623 0.010 1 36 183 12 HIS H H 8.464 0.003 1 37 183 12 HIS CA C 55.081 0.000 1 38 183 12 HIS CB C 28.866 0.034 1 39 183 12 HIS N N 118.313 0.029 1 40 184 13 MET H H 8.469 0.004 1 41 184 13 MET CA C 55.441 0.001 1 42 184 13 MET CB C 32.561 0.073 1 43 184 13 MET N N 121.665 0.027 1 44 185 14 HIS H H 8.660 0.005 1 45 185 14 HIS CA C 55.061 0.004 1 46 185 14 HIS CB C 28.858 0.000 1 47 185 14 HIS N N 120.239 0.000 1 48 186 15 GLY H H 8.492 0.001 1 49 186 15 GLY CA C 44.979 0.023 1 50 186 15 GLY N N 110.619 0.000 1 51 187 16 SER H H 8.333 0.001 1 52 187 16 SER CA C 58.229 0.040 1 53 187 16 SER CB C 63.956 0.035 1 54 187 16 SER N N 115.868 0.000 1 55 188 17 ARG H H 8.503 0.001 1 56 188 17 ARG CA C 56.252 0.025 1 57 188 17 ARG CB C 30.377 0.035 1 58 188 17 ARG N N 122.857 0.008 1 59 189 18 ASN H H 8.442 0.003 1 60 189 18 ASN CA C 52.906 0.007 1 61 189 18 ASN CB C 38.549 0.003 1 62 189 18 ASN N N 119.666 0.000 1 63 190 19 ASN H H 8.369 0.001 1 64 190 19 ASN CA C 53.240 0.000 1 65 190 19 ASN CB C 38.436 0.000 1 66 190 19 ASN N N 119.346 0.000 1 67 191 20 HIS H H 8.371 0.000 1 68 191 20 HIS CA C 52.958 0.000 1 69 191 20 HIS CB C 28.331 0.000 1 70 191 20 HIS N N 119.165 0.000 1 71 192 21 PRO CA C 63.238 0.000 1 72 192 21 PRO CB C 31.939 0.000 1 73 193 22 GLN H H 8.636 0.001 1 74 193 22 GLN CA C 55.822 0.007 1 75 193 22 GLN CB C 29.356 0.040 1 76 193 22 GLN N N 120.941 0.007 1 77 194 23 ASN H H 8.563 0.001 1 78 194 23 ASN CA C 53.061 0.000 1 79 194 23 ASN CB C 38.619 0.028 1 80 194 23 ASN N N 120.162 0.000 1 81 195 24 THR H H 8.244 0.004 1 82 195 24 THR CA C 61.868 0.018 1 83 195 24 THR CB C 69.640 0.030 1 84 195 24 THR N N 114.370 0.005 1 85 196 25 SER H H 8.409 0.001 1 86 196 25 SER CA C 58.561 0.000 1 87 196 25 SER CB C 63.592 0.000 1 88 196 25 SER N N 117.785 0.007 1 89 197 26 ASP H H 8.372 0.003 1 90 197 26 ASP CA C 54.500 0.000 1 91 197 26 ASP CB C 40.522 0.020 1 92 197 26 ASP N N 122.434 0.003 1 93 198 27 SER H H 8.217 0.002 1 94 198 27 SER CA C 58.699 0.062 1 95 198 27 SER CB C 63.455 0.044 1 96 198 27 SER N N 116.027 0.000 1 97 199 28 GLN H H 8.296 0.002 1 98 199 28 GLN CA C 55.954 0.008 1 99 199 28 GLN CB C 28.919 0.067 1 100 199 28 GLN N N 121.754 0.032 1 101 200 29 LYS H H 8.181 0.001 1 102 200 29 LYS CA C 56.287 0.022 1 103 200 29 LYS CB C 32.842 0.072 1 104 200 29 LYS N N 122.051 0.000 1 105 201 30 GLU H H 8.377 0.006 1 106 201 30 GLU CA C 56.262 0.003 1 107 201 30 GLU CB C 29.541 0.034 1 108 201 30 GLU N N 121.088 0.000 1 109 202 31 CYS H H 8.594 0.003 1 110 202 31 CYS CA C 55.378 0.000 1 111 202 31 CYS CB C 40.725 0.006 1 112 202 31 CYS N N 120.840 0.038 1 113 203 32 THR H H 8.389 0.002 1 114 203 32 THR CA C 61.932 0.014 1 115 203 32 THR CB C 69.832 0.014 1 116 203 32 THR N N 116.270 0.044 1 117 204 33 ASP H H 8.325 0.001 1 118 204 33 ASP CA C 54.788 0.067 1 119 204 33 ASP CB C 40.515 0.087 1 120 204 33 ASP N N 121.145 0.000 1 121 205 34 GLY H H 8.353 0.003 1 122 205 34 GLY CA C 45.563 0.010 1 123 205 34 GLY N N 108.639 0.004 1 124 206 35 ASN H H 8.156 0.002 1 125 206 35 ASN CA C 52.946 0.042 1 126 206 35 ASN CB C 38.485 0.013 1 127 206 35 ASN N N 119.169 0.010 1 128 207 36 LYS H H 8.304 0.002 1 129 207 36 LYS CA C 57.233 0.005 1 130 207 36 LYS CB C 32.318 0.019 1 131 207 36 LYS N N 121.238 0.000 1 132 208 37 GLU H H 8.405 0.008 1 133 208 37 GLU CA C 57.081 0.000 1 134 208 37 GLU CB C 29.165 0.001 1 135 208 37 GLU N N 119.774 0.004 1 136 209 38 ASN H H 8.392 0.003 1 137 209 38 ASN CA C 53.175 0.096 1 138 209 38 ASN CB C 38.080 0.010 1 139 209 38 ASN N N 117.336 0.018 1 140 210 39 CYS H H 8.037 0.005 1 141 210 39 CYS CA C 55.900 0.036 1 142 210 39 CYS CB C 42.003 0.000 1 143 210 39 CYS N N 117.680 0.005 1 144 211 40 GLY H H 8.520 0.000 1 145 211 40 GLY CA C 45.358 0.020 1 146 211 40 GLY N N 110.637 0.000 1 147 212 41 ALA H H 8.145 0.003 1 148 212 41 ALA CA C 52.428 0.000 1 149 212 41 ALA CB C 19.041 0.000 1 150 212 41 ALA N N 124.031 0.016 1 151 213 42 ALA H H 8.347 0.001 1 152 213 42 ALA CA C 52.655 0.010 1 153 213 42 ALA CB C 18.721 0.004 1 154 213 42 ALA N N 123.215 0.014 1 155 214 43 THR H H 8.057 0.002 1 156 214 43 THR CA C 62.063 0.001 1 157 214 43 THR CB C 69.521 0.042 1 158 214 43 THR N N 112.774 0.004 1 159 215 44 SER H H 8.241 0.002 1 160 215 44 SER CA C 58.294 0.062 1 161 215 44 SER CB C 63.591 0.019 1 162 215 44 SER N N 117.934 0.014 1 163 216 45 LEU H H 8.226 0.002 1 164 216 45 LEU CA C 55.387 0.002 1 165 216 45 LEU CB C 41.882 0.000 1 166 216 45 LEU N N 124.043 0.008 1 167 217 46 LEU H H 8.114 0.001 1 168 217 46 LEU CA C 55.072 0.011 1 169 217 46 LEU CB C 42.058 0.016 1 170 217 46 LEU N N 122.016 0.000 1 171 218 47 SER H H 8.184 0.002 1 172 218 47 SER CA C 58.439 0.015 1 173 218 47 SER CB C 63.582 0.039 1 174 218 47 SER N N 116.072 0.000 1 175 219 48 ASN H H 8.426 0.003 1 176 219 48 ASN CA C 53.406 0.000 1 177 219 48 ASN CB C 38.392 0.006 1 178 219 48 ASN N N 120.900 0.001 1 179 220 49 SER H H 8.322 0.000 1 180 220 49 SER CA C 58.836 0.000 1 181 220 49 SER CB C 63.392 0.000 1 182 220 49 SER N N 116.323 0.000 1 183 221 50 SER H H 8.322 0.000 1 184 221 50 SER CA C 58.983 0.022 1 185 221 50 SER CB C 63.309 0.072 1 186 221 50 SER N N 117.964 0.000 1 187 222 51 LEU H H 8.054 0.002 1 188 222 51 LEU CA C 55.545 0.051 1 189 222 51 LEU CB C 41.921 0.025 1 190 222 51 LEU N N 123.158 0.007 1 191 223 52 GLU H H 8.050 0.004 1 192 223 52 GLU CA C 56.642 0.076 1 193 223 52 GLU CB C 29.569 0.049 1 194 223 52 GLU N N 120.107 0.000 1 195 224 53 HIS H H 8.354 0.001 1 196 224 53 HIS CA C 55.199 0.000 1 197 224 53 HIS CB C 28.633 0.000 1 198 224 53 HIS N N 118.684 0.000 1 stop_ save_ save_assigned_chem_shift_C-terminal_domain_of_MSP2_in_presence_of_lipid_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNMR stop_ loop_ _Experiment_label '3D HNCACB' '3D HNCOCA' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MSP2 (172-221)' _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 1 173 2 PRO CA C 62.655 0.000 1 2 173 2 PRO CB C 31.594 0.000 1 3 174 3 GLU H H 8.643 0.002 1 4 174 3 GLU CA C 56.196 0.026 1 5 174 3 GLU CB C 29.658 0.026 1 6 174 3 GLU N N 121.790 0.149 1 7 175 4 ASN H H 8.558 0.001 1 8 175 4 ASN CA C 52.817 0.000 1 9 175 4 ASN CB C 38.444 0.020 1 10 175 4 ASN N N 120.589 0.047 1 11 176 5 LYS H H 8.453 0.003 1 12 176 5 LYS CA C 56.263 0.015 1 13 176 5 LYS CB C 32.532 0.046 1 14 176 5 LYS N N 122.387 0.001 1 15 177 6 GLY H H 8.476 0.001 1 16 177 6 GLY CA C 45.122 0.004 1 17 177 6 GLY N N 109.556 0.035 1 18 178 7 THR H H 8.139 0.002 1 19 178 7 THR CA C 61.759 0.011 1 20 178 7 THR CB C 69.411 0.013 1 21 178 7 THR N N 112.958 0.000 1 22 179 8 GLY H H 8.513 0.001 1 23 179 8 GLY CA C 45.123 0.044 1 24 179 8 GLY N N 111.072 0.006 1 25 180 9 GLN H H 8.243 0.002 1 26 180 9 GLN CA C 55.528 0.006 1 27 180 9 GLN CB C 29.307 0.000 1 28 180 9 GLN N N 119.601 0.003 1 29 181 10 HIS H H 8.612 0.002 1 30 181 10 HIS CA C 54.916 0.009 1 31 181 10 HIS CB C 28.664 0.004 1 32 181 10 HIS N N 119.286 0.006 1 33 182 11 GLY H H 8.464 0.002 1 34 182 11 GLY CA C 44.970 0.017 1 35 182 11 GLY N N 109.634 0.025 1 36 183 12 HIS H H 8.551 0.008 1 37 183 12 HIS CA C 54.986 0.008 1 38 183 12 HIS CB C 28.845 0.014 1 39 183 12 HIS N N 117.948 0.033 1 40 184 13 MET H H 8.563 0.004 1 41 184 13 MET CA C 55.480 0.004 1 42 184 13 MET CB C 32.571 0.000 1 43 184 13 MET N N 120.996 0.075 1 44 185 14 HIS H H 8.629 0.001 1 45 185 14 HIS CA C 55.120 0.001 1 46 185 14 HIS CB C 28.769 0.015 1 47 185 14 HIS N N 119.496 0.044 1 48 186 15 GLY H H 8.557 0.000 1 49 186 15 GLY CA C 44.939 0.001 1 50 186 15 GLY N N 110.306 0.001 1 51 187 16 SER H H 8.342 0.001 1 52 187 16 SER CA C 58.121 0.031 1 53 187 16 SER CB C 63.744 0.020 1 54 187 16 SER N N 115.809 0.041 1 55 188 17 ARG H H 8.526 0.002 1 56 188 17 ARG CA C 56.093 0.002 1 57 188 17 ARG CB C 30.203 0.029 1 58 188 17 ARG N N 122.841 0.097 1 59 189 18 ASN H H 8.441 0.003 1 60 189 18 ASN CA C 52.824 0.005 1 61 189 18 ASN CB C 38.400 0.005 1 62 189 18 ASN N N 119.381 0.002 1 63 190 19 ASN H H 8.349 0.001 1 64 190 19 ASN CA C 52.946 0.004 1 65 190 19 ASN CB C 38.577 0.002 1 66 190 19 ASN N N 119.249 0.067 1 67 191 20 HIS H H 8.378 0.003 1 68 191 20 HIS CA C 53.196 0.000 1 69 191 20 HIS CB C 28.168 0.000 1 70 191 20 HIS N N 119.161 0.060 1 71 192 21 PRO CA C 63.055 0.000 1 72 192 21 PRO CB C 31.685 0.000 1 73 193 22 GLN H H 8.642 0.001 1 74 193 22 GLN CA C 55.633 0.004 1 75 193 22 GLN CB C 29.243 0.013 1 76 193 22 GLN N N 120.915 0.000 1 77 194 23 ASN H H 8.566 0.002 1 78 194 23 ASN CA C 52.937 0.085 1 79 194 23 ASN CB C 38.463 0.005 1 80 194 23 ASN N N 120.183 0.000 1 81 195 24 THR H H 8.241 0.002 1 82 195 24 THR CA C 61.797 0.072 1 83 195 24 THR CB C 69.445 0.001 1 84 195 24 THR N N 114.380 0.001 1 85 196 25 SER H H 8.408 0.001 1 86 196 25 SER CA C 58.367 0.039 1 87 196 25 SER CB C 63.436 0.010 1 88 196 25 SER N N 117.793 0.012 1 89 197 26 ASP H H 8.384 0.002 1 90 197 26 ASP CA C 54.332 0.008 1 91 197 26 ASP CB C 40.252 0.007 1 92 197 26 ASP N N 122.257 0.003 1 93 198 27 SER H H 8.224 0.003 1 94 198 27 SER CA C 58.659 0.008 1 95 198 27 SER CB C 63.336 0.012 1 96 198 27 SER N N 116.072 0.001 1 97 199 28 GLN H H 8.293 0.003 1 98 199 28 GLN CA C 55.853 0.012 1 99 199 28 GLN CB C 28.857 0.016 1 100 199 28 GLN N N 121.660 0.001 1 101 200 29 LYS H H 8.175 0.001 1 102 200 29 LYS CA C 56.228 0.076 1 103 200 29 LYS CB C 32.621 0.017 1 104 200 29 LYS N N 121.912 0.023 1 105 201 30 GLU H H 8.365 0.002 1 106 201 30 GLU CA C 56.070 0.006 1 107 201 30 GLU CB C 29.344 0.028 1 108 201 30 GLU N N 120.929 0.181 1 109 202 31 CYS H H 8.593 0.002 1 110 202 31 CYS CA C 55.526 0.012 1 111 202 31 CYS CB C 40.641 0.005 1 112 202 31 CYS N N 120.677 0.080 1 113 203 32 THR H H 8.351 0.002 1 114 203 32 THR CA C 61.898 0.011 1 115 203 32 THR CB C 69.810 0.014 1 116 203 32 THR N N 116.043 0.006 1 117 204 33 ASP H H 8.336 0.002 1 118 204 33 ASP CA C 54.633 0.000 1 119 204 33 ASP CB C 40.312 0.024 1 120 204 33 ASP N N 121.100 0.058 1 121 205 34 GLY H H 8.349 0.002 1 122 205 34 GLY CA C 45.494 0.019 1 123 205 34 GLY N N 108.591 0.000 1 124 206 35 ASN H H 8.139 0.001 1 125 206 35 ASN CA C 52.836 0.005 1 126 206 35 ASN CB C 38.460 0.019 1 127 206 35 ASN N N 119.155 0.013 1 128 207 36 LYS H H 8.313 0.000 1 129 207 36 LYS CA C 57.025 0.000 1 130 207 36 LYS CB C 32.312 0.016 1 131 207 36 LYS N N 121.165 0.002 1 132 208 37 GLU H H 8.403 0.006 1 133 208 37 GLU CA C 56.943 0.002 1 134 208 37 GLU CB C 29.055 0.014 1 135 208 37 GLU N N 119.506 0.000 1 136 209 38 ASN H H 8.377 0.002 1 137 209 38 ASN CA C 53.163 0.052 1 138 209 38 ASN CB C 38.054 0.005 1 139 209 38 ASN N N 117.320 0.002 1 140 210 39 CYS H H 8.047 0.004 1 141 210 39 CYS CA C 55.754 0.027 1 142 210 39 CYS CB C 41.974 0.015 1 143 210 39 CYS N N 117.778 0.044 1 144 211 40 GLY H H 8.514 0.002 1 145 211 40 GLY CA C 45.207 0.051 1 146 211 40 GLY N N 110.467 0.115 1 147 212 41 ALA H H 8.244 0.002 1 148 212 41 ALA CA C 52.521 0.006 1 149 212 41 ALA CB C 19.109 0.016 1 150 212 41 ALA N N 124.087 0.001 1 151 213 42 ALA H H 8.497 0.004 1 152 213 42 ALA CA C 52.829 0.028 1 153 213 42 ALA CB C 18.652 0.000 1 154 213 42 ALA N N 122.979 0.000 1 155 214 43 THR H H 8.090 0.003 1 156 214 43 THR CA C 62.094 0.043 1 157 214 43 THR CB C 69.298 0.072 1 158 214 43 THR N N 112.367 0.026 1 159 215 44 SER H H 8.237 0.001 1 160 215 44 SER CA C 58.413 0.036 1 161 215 44 SER CB C 63.629 0.015 1 162 215 44 SER N N 117.898 0.000 1 163 216 45 LEU H H 8.591 0.005 1 164 216 45 LEU CA C 56.476 0.012 1 165 216 45 LEU CB C 42.076 0.003 1 166 216 45 LEU N N 124.602 0.005 1 167 217 46 LEU H H 8.095 0.001 1 168 217 46 LEU CA C 54.907 0.010 1 169 217 46 LEU CB C 41.610 0.007 1 170 217 46 LEU N N 117.959 0.101 1 171 218 47 SER H H 7.974 0.002 1 172 218 47 SER CA C 58.406 0.003 1 173 218 47 SER CB C 63.624 0.015 1 174 218 47 SER N N 114.790 0.007 1 175 219 48 ASN H H 8.398 0.006 1 176 219 48 ASN CA C 53.667 0.017 1 177 219 48 ASN CB C 38.595 0.073 1 178 219 48 ASN N N 120.235 0.000 1 179 220 49 SER H H 8.249 0.001 1 180 220 49 SER CA C 59.096 0.003 1 181 220 49 SER CB C 63.683 0.002 1 182 220 49 SER N N 116.019 0.002 1 183 221 50 SER H H 8.491 0.009 1 184 221 50 SER CA C 59.627 0.003 1 185 221 50 SER CB C 63.173 0.015 1 186 221 50 SER N N 118.237 0.000 1 187 222 51 LEU H H 8.134 0.003 1 188 222 51 LEU CA C 55.948 0.004 1 189 222 51 LEU CB C 41.805 0.034 1 190 222 51 LEU N N 121.942 0.002 1 191 223 52 GLU H H 7.962 0.007 1 192 223 52 GLU CA C 56.707 0.016 1 193 223 52 GLU CB C 28.907 0.019 1 194 223 52 GLU N N 117.999 0.057 1 195 224 53 HIS H H 8.233 0.005 1 196 224 53 HIS CA C 55.265 0.000 1 197 224 53 HIS CB C 28.003 0.000 1 198 224 53 HIS N N 117.147 0.000 1 stop_ save_