data_18651 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C and 15N chemical shifts for Shigella Flexneri MxiH Type three secretion system needle subunit ; _BMRB_accession_number 18651 _BMRB_flat_file_name bmr18651.str _Entry_type original _Submission_date 2012-08-08 _Accession_date 2012-08-08 _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 Demers Jean-Philippe . . 2 Sgourakis Nikolaos G. . 3 Gupta Rashmi . . 4 Loquet Antoine . . 5 Giller Karin . . 6 Riedel Dietmar . . 7 Laube Britta . . 8 Kolbe Michael . . 9 Baker David . . 10 Becker Stefan . . 11 Lange Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 387 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-23 update author 'update assignments, etc.' 2013-04-15 update author 'update entry citation' 2013-02-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Common Structural Architecture of Shigella flexneri and Salmonella typhimurium Type Three Secretion Needles' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23555258 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Demers Jean-Philippe . . 2 Sgourakis Nikolaos G. . 3 Gupta Rashmi . . 4 Loquet Antoine . . 5 Giller Karin . . 6 Riedel Dietmar . . 7 Laube Britta . . 8 Kolbe Michael . . 9 Baker David . . 10 Becker Stefan . . 11 Lange Adam . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_volume 9 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1003245 _Page_last e1003245 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MxiH needle' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MxiH needle' $MxiH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function pathogenesis 'protein transport' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MxiH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MxiH _Molecular_mass 9389.3 _Mol_thiol_state 'all free' loop_ _Biological_function pathogenesis 'protein transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GHMSVTVPDKDWTLSSLSET FDDGTQTLQGQLTSALNALA ENPSNPQLLAEYQSKLSEYT LYRNAQSNTVKVIKDVDAAI IQNFR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 HIS 3 1 MET 4 2 SER 5 3 VAL 6 4 THR 7 5 VAL 8 6 PRO 9 7 ASP 10 8 LYS 11 9 ASP 12 10 TRP 13 11 THR 14 12 LEU 15 13 SER 16 14 SER 17 15 LEU 18 16 SER 19 17 GLU 20 18 THR 21 19 PHE 22 20 ASP 23 21 ASP 24 22 GLY 25 23 THR 26 24 GLN 27 25 THR 28 26 LEU 29 27 GLN 30 28 GLY 31 29 GLN 32 30 LEU 33 31 THR 34 32 SER 35 33 ALA 36 34 LEU 37 35 ASN 38 36 ALA 39 37 LEU 40 38 ALA 41 39 GLU 42 40 ASN 43 41 PRO 44 42 SER 45 43 ASN 46 44 PRO 47 45 GLN 48 46 LEU 49 47 LEU 50 48 ALA 51 49 GLU 52 50 TYR 53 51 GLN 54 52 SER 55 53 LYS 56 54 LEU 57 55 SER 58 56 GLU 59 57 TYR 60 58 THR 61 59 LEU 62 60 TYR 63 61 ARG 64 62 ASN 65 63 ALA 66 64 GLN 67 65 SER 68 66 ASN 69 67 THR 70 68 VAL 71 69 LYS 72 70 VAL 73 71 ILE 74 72 LYS 75 73 ASP 76 74 VAL 77 75 ASP 78 76 ALA 79 77 ALA 80 78 ILE 81 79 ILE 82 80 GLN 83 81 ASN 84 82 PHE 85 83 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2MME "Hybrid Structure Of The Shigella Flexneri Mxih Type Three Secretion System Needle" 100.00 85 100.00 100.00 4.28e-54 GB AAP79000 "MxiH [Shigella flexneri]" 97.65 83 100.00 100.00 9.58e-52 GB ACD06130 "type III secretion apparatus needle protein mxiH [Shigella boydii CDC 3083-94]" 97.65 83 97.59 98.80 7.98e-50 GB KHQ70608 "protein MxiH [Shigella flexneri]" 97.65 83 100.00 100.00 9.58e-52 GB KIZ60406 "protein MxiH [Escherichia coli]" 97.65 83 100.00 100.00 9.58e-52 REF WP_012421721 "MULTISPECIES: type III secretion system needle complex protein PrgI [Shigella]" 97.65 83 97.59 98.80 7.98e-50 REF WP_032324888 "MULTISPECIES: protein MxiH [Enterobacteriaceae]" 97.65 83 100.00 100.00 9.58e-52 REF WP_039064401 "protein MxiH [Shigella boydii]" 97.65 83 98.80 98.80 1.11e-50 REF WP_046891853 "protein MxiH [Shigella sonnei]" 97.65 83 98.80 100.00 2.42e-51 REF WP_047204460 "protein MxiH [Shigella dysenteriae]" 97.65 83 98.80 98.80 4.36e-51 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 _Gene_mnemonic $MxiH 'Shigella flexneri' 424719 Bacteria . Shigella flexneri 'Serotype 6; BC-114' mxiH 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 _Details $MxiH 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET16b 'The synthetic full-length MxiH encoding DNA was purchased from GeneArt and cloned into a modified pET16b vector (Novagen).' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'fibrous protein' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MxiH 20 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_13C-13C_(PDSD)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C (PDSD)' _Sample_label $sample_1 save_ save_15N-13C_(Specific-CP)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-13C (Specific-CP)' _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 pH 5.5 . pH pressure 1 . atm temperature 278 . 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 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 internal 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 '13C-13C (PDSD)' '15N-13C (Specific-CP)' 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 'MxiH needle' _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 0 2 HIS CD2 C 119.938 0.051 1 2 0 2 HIS CE1 C 136.657 0.048 1 3 1 3 MET CE C 16.789 0.043 1 4 2 4 SER C C 173.500 0.035 1 5 2 4 SER CA C 57.920 0.022 1 6 2 4 SER CB C 65.098 0.047 1 7 2 4 SER N N 117.959 0.049 1 8 3 5 VAL C C 175.273 0.048 1 9 3 5 VAL CA C 61.542 0.046 1 10 3 5 VAL CB C 34.077 0.032 1 11 3 5 VAL CG1 C 18.793 0.022 1 12 3 5 VAL CG2 C 21.321 0.024 1 13 3 5 VAL N N 121.229 0.031 1 14 4 6 THR C C 174.691 0.046 1 15 4 6 THR CA C 62.098 0.034 1 16 4 6 THR CB C 68.422 0.041 1 17 4 6 THR CG2 C 22.590 0.058 1 18 4 6 THR N N 126.295 0.030 1 19 5 7 VAL C C 176.055 0.066 1 20 5 7 VAL CA C 68.832 0.057 1 21 5 7 VAL CB C 29.188 0.052 1 22 5 7 VAL CG1 C 22.072 0.044 1 23 5 7 VAL CG2 C 23.617 0.040 1 24 5 7 VAL N N 125.340 0.023 1 25 6 8 PRO C C 175.637 0.060 1 26 6 8 PRO CA C 65.634 0.052 1 27 6 8 PRO CB C 32.156 0.037 1 28 6 8 PRO CG C 27.410 0.044 1 29 6 8 PRO CD C 50.019 0.031 1 30 6 8 PRO N N 135.063 0.037 1 31 7 9 ASP C C 176.195 0.027 1 32 7 9 ASP CA C 54.142 0.054 1 33 7 9 ASP CB C 41.271 0.061 1 34 7 9 ASP CG C 178.890 0.053 1 35 7 9 ASP N N 118.411 0.031 1 36 8 10 LYS C C 176.347 0.037 1 37 8 10 LYS CA C 56.364 0.051 1 38 8 10 LYS CB C 32.940 0.041 1 39 8 10 LYS CG C 25.959 0.044 1 40 8 10 LYS CD C 29.153 0.029 1 41 8 10 LYS CE C 41.285 0.045 1 42 8 10 LYS N N 115.290 0.044 1 43 8 10 LYS NZ N 32.959 0.032 1 44 9 11 ASP C C 176.434 0.029 1 45 9 11 ASP CA C 54.282 0.033 1 46 9 11 ASP CB C 40.664 0.036 1 47 9 11 ASP CG C 180.476 0.048 1 48 9 11 ASP N N 114.863 0.026 1 49 10 12 TRP C C 175.384 0.039 1 50 10 12 TRP CA C 55.300 0.045 1 51 10 12 TRP CB C 30.141 0.032 1 52 10 12 TRP CG C 109.693 0.049 1 53 10 12 TRP CD1 C 128.862 0.035 1 54 10 12 TRP CD2 C 130.748 0.039 1 55 10 12 TRP CE2 C 138.984 0.042 1 56 10 12 TRP CE3 C 121.169 0.038 1 57 10 12 TRP CZ2 C 113.242 0.057 1 58 10 12 TRP CZ3 C 120.690 0.043 1 59 10 12 TRP N N 118.462 0.046 1 60 10 12 TRP NE1 N 132.790 0.070 1 61 11 13 THR C C 176.155 0.046 1 62 11 13 THR CA C 58.426 0.035 1 63 11 13 THR CB C 73.740 0.047 1 64 11 13 THR CG2 C 21.126 0.039 1 65 11 13 THR N N 110.024 0.047 1 66 12 14 LEU C C 179.146 0.040 1 67 12 14 LEU CA C 58.592 0.040 1 68 12 14 LEU CB C 42.045 0.036 1 69 12 14 LEU CG C 27.022 0.033 1 70 12 14 LEU CD1 C 26.503 0.030 1 71 12 14 LEU CD2 C 24.628 0.057 1 72 12 14 LEU N N 119.952 0.051 1 73 13 15 SER C C 175.932 0.035 1 74 13 15 SER CA C 63.157 0.025 1 75 13 15 SER CB C 62.423 0.020 1 76 13 15 SER N N 114.253 0.029 1 77 14 16 SER C C 177.737 0.061 1 78 14 16 SER CA C 61.889 0.028 1 79 14 16 SER CB C 62.204 0.054 1 80 14 16 SER N N 124.375 0.028 1 81 15 17 LEU C C 178.330 0.032 1 82 15 17 LEU CA C 58.642 0.035 1 83 15 17 LEU CB C 41.556 0.026 1 84 15 17 LEU CG C 27.493 0.032 1 85 15 17 LEU CD1 C 27.177 0.028 1 86 15 17 LEU CD2 C 25.151 0.041 1 87 15 17 LEU N N 127.218 0.058 1 88 16 18 SER C C 180.334 0.045 1 89 16 18 SER CA C 62.487 0.024 1 90 16 18 SER CB C 62.887 0.038 1 91 16 18 SER N N 113.439 0.047 1 92 17 19 GLU C C 177.812 0.051 1 93 17 19 GLU CA C 58.585 0.067 1 94 17 19 GLU CB C 28.754 0.032 1 95 17 19 GLU CG C 34.966 0.046 1 96 17 19 GLU CD C 181.820 0.068 1 97 17 19 GLU N N 119.491 0.066 1 98 18 20 THR C C 178.034 0.031 1 99 18 20 THR CA C 67.726 0.057 1 100 18 20 THR CB C 68.356 0.048 1 101 18 20 THR CG2 C 20.677 0.059 1 102 18 20 THR N N 117.555 0.087 1 103 19 21 PHE C C 177.165 0.070 1 104 19 21 PHE CA C 61.486 0.043 1 105 19 21 PHE CB C 38.638 0.068 1 106 19 21 PHE CG C 139.054 0.049 1 107 19 21 PHE CE1 C 132.749 0.077 3 108 19 21 PHE CE2 C 130.344 0.044 3 109 19 21 PHE N N 119.817 0.092 1 110 20 22 ASP C C 177.977 0.041 1 111 20 22 ASP CA C 57.603 0.034 1 112 20 22 ASP CB C 40.427 0.031 1 113 20 22 ASP CG C 178.307 0.038 1 114 20 22 ASP N N 120.133 0.037 1 115 21 23 ASP C C 179.914 0.039 1 116 21 23 ASP CA C 56.809 0.055 1 117 21 23 ASP CB C 40.524 0.040 1 118 21 23 ASP CG C 178.205 0.029 1 119 21 23 ASP N N 119.498 0.017 1 120 22 24 GLY C C 175.343 0.060 1 121 22 24 GLY CA C 46.859 0.035 1 122 22 24 GLY N N 108.223 0.017 1 123 23 25 THR C C 175.930 0.036 1 124 23 25 THR CA C 60.536 0.054 1 125 23 25 THR CB C 69.811 0.060 1 126 23 25 THR CG2 C 19.985 0.077 1 127 23 25 THR N N 105.156 0.038 1 128 24 26 GLN C C 179.728 0.058 1 129 24 26 GLN CA C 60.438 0.041 1 130 24 26 GLN CB C 28.726 0.040 1 131 24 26 GLN CG C 34.376 0.033 1 132 24 26 GLN CD C 180.322 0.025 1 133 24 26 GLN N N 123.910 0.039 1 134 24 26 GLN NE2 N 114.132 0.017 1 135 25 27 THR C C 176.516 0.040 1 136 25 27 THR CA C 67.110 0.055 1 137 25 27 THR CB C 67.515 0.056 1 138 25 27 THR CG2 C 21.875 0.050 1 139 25 27 THR N N 118.791 0.034 1 140 26 28 LEU C C 178.696 0.031 1 141 26 28 LEU CA C 58.441 0.032 1 142 26 28 LEU CB C 41.125 0.052 1 143 26 28 LEU CG C 28.761 0.030 1 144 26 28 LEU CD1 C 23.683 0.045 1 145 26 28 LEU CD2 C 24.844 0.036 1 146 26 28 LEU N N 126.195 0.015 1 147 27 29 GLN C C 178.862 0.020 1 148 27 29 GLN CA C 61.646 0.069 1 149 27 29 GLN CB C 30.230 0.038 1 150 27 29 GLN CG C 37.689 0.046 1 151 27 29 GLN CD C 177.801 0.038 1 152 27 29 GLN N N 117.008 0.027 1 153 27 29 GLN NE2 N 118.065 0.032 1 154 28 30 GLY C C 177.253 0.063 1 155 28 30 GLY CA C 47.083 0.040 1 156 28 30 GLY N N 110.340 0.035 1 157 29 31 GLN C C 180.204 0.043 1 158 29 31 GLN CA C 58.492 0.049 1 159 29 31 GLN CB C 27.613 0.043 1 160 29 31 GLN CG C 33.944 0.039 1 161 29 31 GLN CD C 179.952 0.056 1 162 29 31 GLN N N 123.516 0.020 1 163 29 31 GLN NE2 N 111.950 0.027 1 164 30 32 LEU C C 177.279 0.020 1 165 30 32 LEU CA C 57.677 0.040 1 166 30 32 LEU CB C 41.348 0.040 1 167 30 32 LEU CG C 26.940 0.039 1 168 30 32 LEU CD1 C 23.247 0.032 1 169 30 32 LEU CD2 C 26.220 0.031 1 170 30 32 LEU N N 122.725 0.023 1 171 31 33 THR C C 177.209 0.075 1 172 31 33 THR CA C 67.879 0.039 1 173 31 33 THR CB C 69.172 0.062 1 174 31 33 THR CG2 C 22.897 0.063 1 175 31 33 THR N N 118.436 0.020 1 176 32 34 SER C C 177.073 0.073 1 177 32 34 SER CA C 61.853 0.051 1 178 32 34 SER CB C 62.645 0.023 1 179 32 34 SER N N 116.309 0.029 1 180 33 35 ALA C C 178.315 0.051 1 181 33 35 ALA CA C 55.128 0.055 1 182 33 35 ALA CB C 18.406 0.020 1 183 33 35 ALA N N 123.975 0.031 1 184 34 36 LEU C C 177.671 0.032 1 185 34 36 LEU CA C 58.314 0.032 1 186 34 36 LEU CB C 42.672 0.046 1 187 34 36 LEU CG C 27.580 0.031 1 188 34 36 LEU CD1 C 23.792 0.050 1 189 34 36 LEU CD2 C 25.276 0.030 1 190 34 36 LEU N N 119.146 0.032 1 191 35 37 ASN C C 177.025 0.043 1 192 35 37 ASN CA C 56.905 0.039 1 193 35 37 ASN CB C 38.835 0.053 1 194 35 37 ASN CG C 176.477 0.047 1 195 35 37 ASN N N 114.617 0.040 1 196 35 37 ASN ND2 N 115.836 0.002 1 197 36 38 ALA C C 180.207 0.064 1 198 36 38 ALA CA C 54.678 0.042 1 199 36 38 ALA CB C 19.017 0.026 1 200 36 38 ALA N N 120.912 0.056 1 201 37 39 LEU C C 177.967 0.021 1 202 37 39 LEU CA C 56.476 0.050 1 203 37 39 LEU CB C 42.206 0.052 1 204 37 39 LEU CG C 26.815 0.037 1 205 37 39 LEU CD1 C 25.376 0.020 2 206 37 39 LEU CD2 C 25.444 0.024 2 207 37 39 LEU N N 124.251 0.019 1 208 38 40 ALA C C 176.917 0.063 1 209 38 40 ALA CA C 54.083 0.069 1 210 38 40 ALA CB C 17.524 0.020 1 211 38 40 ALA N N 118.082 0.029 1 212 39 41 GLU C C 176.774 0.062 1 213 39 41 GLU CA C 55.251 0.070 1 214 39 41 GLU CB C 30.864 0.049 1 215 39 41 GLU CG C 35.379 0.067 1 216 39 41 GLU CD C 182.791 0.041 1 217 39 41 GLU N N 108.315 0.055 1 218 40 42 ASN C C 171.195 0.055 1 219 40 42 ASN CA C 50.420 0.068 1 220 40 42 ASN CB C 38.423 0.064 1 221 40 42 ASN N N 117.471 0.052 1 222 41 43 PRO C C 174.743 0.073 1 223 41 43 PRO CA C 62.845 0.053 1 224 41 43 PRO CB C 31.707 0.068 1 225 41 43 PRO CG C 27.189 0.030 1 226 41 43 PRO CD C 49.295 0.036 1 227 41 43 PRO N N 129.962 0.089 1 228 42 44 SER C C 174.805 0.065 1 229 42 44 SER CA C 56.923 0.058 1 230 42 44 SER CB C 67.433 0.041 1 231 42 44 SER N N 106.723 0.071 1 232 43 45 ASN C C 172.687 0.066 1 233 43 45 ASN CA C 51.943 0.041 1 234 43 45 ASN CB C 39.731 0.067 1 235 43 45 ASN CG C 176.780 0.066 1 236 43 45 ASN N N 126.772 0.032 1 237 43 45 ASN ND2 N 111.359 0.074 1 238 44 46 PRO C C 176.959 0.040 1 239 44 46 PRO CA C 65.618 0.072 1 240 44 46 PRO CB C 32.925 0.045 1 241 44 46 PRO CG C 27.542 0.048 1 242 44 46 PRO CD C 51.174 0.028 1 243 44 46 PRO N N 140.084 0.018 1 244 45 47 GLN CA C 58.182 0.047 1 245 45 47 GLN CB C 26.905 0.049 1 246 45 47 GLN CG C 32.132 0.045 1 247 45 47 GLN CD C 180.038 0.050 1 248 45 47 GLN N N 116.311 0.021 1 249 45 47 GLN NE2 N 118.307 0.030 1 250 46 48 LEU C C 178.705 0.057 1 251 46 48 LEU CA C 58.065 0.028 1 252 46 48 LEU CB C 42.337 0.033 1 253 46 48 LEU CG C 27.699 0.036 1 254 46 48 LEU CD1 C 23.468 0.050 1 255 46 48 LEU CD2 C 25.253 0.033 1 256 46 48 LEU N N 121.311 0.061 1 257 47 49 LEU C C 178.441 0.026 1 258 47 49 LEU CA C 58.571 0.041 1 259 47 49 LEU CB C 42.226 0.026 1 260 47 49 LEU CG C 26.438 0.048 1 261 47 49 LEU CD1 C 24.782 0.029 1 262 47 49 LEU CD2 C 24.097 0.042 1 263 47 49 LEU N N 118.079 0.023 1 264 48 50 ALA C C 182.190 0.036 1 265 48 50 ALA CA C 55.404 0.047 1 266 48 50 ALA CB C 18.844 0.036 1 267 48 50 ALA N N 122.732 0.028 1 268 49 51 GLU C C 179.154 0.065 1 269 49 51 GLU CA C 59.345 0.065 1 270 49 51 GLU CB C 29.384 0.047 1 271 49 51 GLU CG C 36.343 0.028 1 272 49 51 GLU CD C 183.699 0.040 1 273 49 51 GLU N N 121.640 0.022 1 274 50 52 TYR C C 177.047 0.047 1 275 50 52 TYR CA C 62.645 0.031 1 276 50 52 TYR CB C 38.587 0.049 1 277 50 52 TYR CG C 128.801 0.049 1 278 50 52 TYR CD2 C 132.664 0.049 1 279 50 52 TYR CZ C 157.479 0.089 1 280 50 52 TYR N N 119.937 0.036 1 281 51 53 GLN C C 180.802 0.043 1 282 51 53 GLN CA C 60.271 0.058 1 283 51 53 GLN CB C 27.228 0.052 1 284 51 53 GLN CG C 33.014 0.043 1 285 51 53 GLN CD C 179.183 0.040 1 286 51 53 GLN N N 117.361 0.069 1 287 51 53 GLN NE2 N 112.887 0.023 1 288 52 54 SER C C 175.622 0.046 1 289 52 54 SER CA C 63.535 0.057 1 290 52 54 SER CB C 62.027 0.047 1 291 52 54 SER N N 116.030 0.052 1 292 53 55 LYS C C 178.863 0.056 1 293 53 55 LYS CA C 58.248 0.043 1 294 53 55 LYS CB C 32.027 0.041 1 295 53 55 LYS CG C 24.934 0.041 1 296 53 55 LYS CD C 27.446 0.043 1 297 53 55 LYS CE C 42.701 0.044 1 298 53 55 LYS N N 122.232 0.064 1 299 53 55 LYS NZ N 32.072 0.029 1 300 54 56 LEU C C 179.420 0.039 1 301 54 56 LEU CA C 57.924 0.040 1 302 54 56 LEU CB C 40.964 0.024 1 303 54 56 LEU CG C 26.425 0.029 1 304 54 56 LEU CD1 C 21.522 0.040 1 305 54 56 LEU CD2 C 25.135 0.026 1 306 54 56 LEU N N 120.810 0.045 1 307 55 57 SER C C 176.062 0.046 1 308 55 57 SER CA C 63.165 0.048 1 309 55 57 SER CB C 63.731 0.045 1 310 55 57 SER N N 113.169 0.049 1 311 56 58 GLU C C 177.435 0.062 1 312 56 58 GLU CA C 61.487 0.053 1 313 56 58 GLU CB C 31.424 0.063 1 314 56 58 GLU CG C 39.228 0.048 1 315 56 58 GLU CD C 182.086 0.044 1 316 56 58 GLU N N 122.052 0.019 1 317 57 59 TYR C C 176.842 0.047 1 318 57 59 TYR CA C 62.678 0.038 1 319 57 59 TYR CB C 39.674 0.033 1 320 57 59 TYR CG C 130.411 0.041 1 321 57 59 TYR CD1 C 132.019 0.034 3 322 57 59 TYR CD2 C 132.477 0.051 3 323 57 59 TYR CE1 C 118.368 0.053 3 324 57 59 TYR CZ C 157.549 0.046 1 325 57 59 TYR N N 119.098 0.052 1 326 58 60 THR C C 176.214 0.056 1 327 58 60 THR CA C 66.205 0.052 1 328 58 60 THR CB C 68.749 0.048 1 329 58 60 THR CG2 C 21.961 0.067 1 330 58 60 THR N N 111.156 0.015 1 331 59 61 LEU C C 178.398 0.043 1 332 59 61 LEU CA C 57.884 0.023 1 333 59 61 LEU CB C 40.239 0.043 1 334 59 61 LEU CG C 26.262 0.020 1 335 59 61 LEU CD1 C 28.113 0.021 1 336 59 61 LEU CD2 C 22.187 0.022 1 337 59 61 LEU N N 123.771 0.063 1 338 60 62 TYR C C 176.937 0.041 1 339 60 62 TYR CA C 59.127 0.054 1 340 60 62 TYR CB C 36.691 0.061 1 341 60 62 TYR CG C 129.300 0.044 1 342 60 62 TYR CD1 C 132.018 0.045 3 343 60 62 TYR CD2 C 134.190 0.042 3 344 60 62 TYR CE1 C 116.309 0.049 3 345 60 62 TYR CE2 C 118.324 0.066 3 346 60 62 TYR CZ C 157.879 0.070 1 347 60 62 TYR N N 124.148 0.043 1 348 61 63 ARG C C 180.483 0.027 1 349 61 63 ARG CA C 56.786 0.026 1 350 61 63 ARG CB C 31.101 0.039 1 351 61 63 ARG CG C 25.515 0.039 1 352 61 63 ARG CD C 42.409 0.059 1 353 61 63 ARG CZ C 159.676 0.040 1 354 61 63 ARG N N 117.460 0.066 1 355 61 63 ARG NE N 80.538 0.078 1 356 62 64 ASN C C 176.180 0.037 1 357 62 64 ASN CA C 56.934 0.033 1 358 62 64 ASN CB C 39.952 0.023 1 359 62 64 ASN CG C 176.041 0.046 1 360 62 64 ASN N N 119.213 0.020 1 361 62 64 ASN ND2 N 111.597 0.026 1 362 63 65 ALA C C 180.175 0.062 1 363 63 65 ALA CA C 56.136 0.068 1 364 63 65 ALA CB C 17.594 0.055 1 365 63 65 ALA N N 123.960 0.045 1 366 64 66 GLN C C 175.777 0.070 1 367 64 66 GLN CA C 58.180 0.044 1 368 64 66 GLN CB C 31.353 0.041 1 369 64 66 GLN CG C 33.106 0.066 1 370 64 66 GLN CD C 178.235 0.053 1 371 64 66 GLN N N 122.076 0.041 1 372 64 66 GLN NE2 N 122.656 0.031 1 373 65 67 SER C C 179.342 0.060 1 374 65 67 SER CA C 60.727 0.051 1 375 65 67 SER CB C 63.574 0.020 1 376 65 67 SER N N 110.095 0.041 1 377 66 68 ASN C C 177.012 0.046 1 378 66 68 ASN CA C 55.926 0.044 1 379 66 68 ASN CB C 37.327 0.032 1 380 66 68 ASN CG C 174.062 0.037 1 381 66 68 ASN N N 117.267 0.021 1 382 66 68 ASN ND2 N 110.164 0.005 1 383 67 69 THR C C 174.579 0.026 1 384 67 69 THR CA C 69.145 0.068 1 385 67 69 THR CB C 68.647 0.047 1 386 67 69 THR CG2 C 21.052 0.071 1 387 67 69 THR N N 116.881 0.074 1 388 68 70 VAL C C 176.557 0.047 1 389 68 70 VAL CA C 67.402 0.042 1 390 68 70 VAL CB C 32.206 0.054 1 391 68 70 VAL CG1 C 21.010 0.025 1 392 68 70 VAL CG2 C 22.676 0.053 1 393 68 70 VAL N N 120.742 0.025 1 394 69 71 LYS C C 177.060 0.065 1 395 69 71 LYS CA C 58.562 0.045 1 396 69 71 LYS CB C 32.643 0.029 1 397 69 71 LYS CG C 25.514 0.031 1 398 69 71 LYS CD C 28.129 0.040 1 399 69 71 LYS CE C 42.461 0.032 1 400 69 71 LYS N N 118.778 0.042 1 401 69 71 LYS NZ N 33.624 0.029 1 402 70 72 VAL C C 179.803 0.038 1 403 70 72 VAL CA C 67.033 0.053 1 404 70 72 VAL CB C 31.951 0.040 1 405 70 72 VAL CG1 C 22.193 0.026 1 406 70 72 VAL CG2 C 24.176 0.025 1 407 70 72 VAL N N 118.822 0.015 1 408 71 73 ILE C C 177.660 0.053 1 409 71 73 ILE CA C 61.878 0.053 1 410 71 73 ILE CB C 34.492 0.032 1 411 71 73 ILE CG1 C 27.043 0.050 1 412 71 73 ILE CG2 C 17.783 0.038 1 413 71 73 ILE CD1 C 7.899 0.060 1 414 71 73 ILE N N 118.013 0.025 1 415 72 74 LYS C C 178.352 0.052 1 416 72 74 LYS CA C 61.302 0.048 1 417 72 74 LYS CB C 30.751 0.044 1 418 72 74 LYS CG C 24.848 0.033 1 419 72 74 LYS CD C 29.512 0.028 1 420 72 74 LYS CE C 41.958 0.040 1 421 72 74 LYS N N 123.516 0.037 1 422 72 74 LYS NZ N 32.252 0.027 1 423 73 75 ASP C C 180.726 0.043 1 424 73 75 ASP CA C 57.529 0.036 1 425 73 75 ASP CB C 39.401 0.035 1 426 73 75 ASP CG C 179.236 0.056 1 427 73 75 ASP N N 119.073 0.015 1 428 74 76 VAL C C 176.952 0.033 1 429 74 76 VAL CA C 66.426 0.061 1 430 74 76 VAL CB C 31.920 0.038 1 431 74 76 VAL CG1 C 21.468 0.037 1 432 74 76 VAL CG2 C 25.026 0.055 1 433 74 76 VAL N N 124.862 0.021 1 434 75 77 ASP C C 177.265 0.028 1 435 75 77 ASP CA C 55.349 0.042 1 436 75 77 ASP CB C 38.090 0.039 1 437 75 77 ASP CG C 172.121 0.052 1 438 75 77 ASP N N 119.628 0.024 1 439 76 78 ALA C C 179.918 0.022 1 440 76 78 ALA CA C 54.851 0.053 1 441 76 78 ALA CB C 18.257 0.046 1 442 76 78 ALA N N 121.383 0.023 1 443 77 79 ALA C C 180.105 0.041 1 444 77 79 ALA CA C 54.753 0.058 1 445 77 79 ALA CB C 18.153 0.043 1 446 77 79 ALA N N 121.413 0.024 1 447 78 80 ILE C C 178.301 0.056 1 448 78 80 ILE CA C 65.075 0.072 1 449 78 80 ILE CB C 38.278 0.042 1 450 78 80 ILE CG1 C 28.326 0.031 1 451 78 80 ILE CG2 C 18.381 0.036 1 452 78 80 ILE CD1 C 15.177 0.036 1 453 78 80 ILE N N 119.856 0.037 1 454 79 81 ILE C C 179.951 0.044 1 455 79 81 ILE CA C 63.459 0.059 1 456 79 81 ILE CB C 38.117 0.030 1 457 79 81 ILE CG1 C 31.504 0.030 1 458 79 81 ILE CG2 C 17.238 0.037 1 459 79 81 ILE CD1 C 15.222 0.035 1 460 79 81 ILE N N 116.988 0.016 1 461 80 82 GLN C C 177.080 0.045 1 462 80 82 GLN CA C 57.968 0.062 1 463 80 82 GLN CB C 28.219 0.032 1 464 80 82 GLN CG C 33.562 0.028 1 465 80 82 GLN CD C 180.699 0.034 1 466 80 82 GLN N N 119.707 0.048 1 467 81 83 ASN C C 175.341 0.033 1 468 81 83 ASN CA C 52.714 0.039 1 469 81 83 ASN CB C 37.879 0.042 1 470 81 83 ASN CG C 175.955 0.051 1 471 81 83 ASN N N 115.366 0.029 1 472 81 83 ASN ND2 N 111.447 0.075 1 473 82 84 PHE C C 175.165 0.054 1 474 82 84 PHE CA C 56.535 0.041 1 475 82 84 PHE CB C 38.160 0.043 1 476 82 84 PHE CG C 140.254 0.046 1 477 82 84 PHE CD1 C 129.632 0.055 3 478 82 84 PHE CE2 C 131.653 0.073 3 479 82 84 PHE N N 118.328 0.042 1 480 83 85 ARG C C 181.487 0.050 1 481 83 85 ARG CA C 57.250 0.044 1 482 83 85 ARG CB C 31.855 0.044 1 483 83 85 ARG CG C 27.598 0.024 1 484 83 85 ARG CD C 43.665 0.029 1 485 83 85 ARG CZ C 159.636 0.048 1 486 83 85 ARG N N 117.559 0.020 1 487 83 85 ARG NE N 84.314 0.032 1 stop_ save_