data_34256 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the TPR domain of the cell division coordinator, CpoB ; _BMRB_accession_number 34256 _BMRB_flat_file_name bmr34256.str _Entry_type original _Submission_date 2018-03-29 _Accession_date 2018-03-29 _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 Simorre J. P. . 2 'Maya Martinez' R. C. . 3 Bougault C. . . 4 Vollmer W. . . 5 Egan A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 662 "13C chemical shifts" 526 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-14 update BMRB 'update entry citation' 2018-08-06 original author 'original release' stop_ _Original_release_date 2018-04-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Induced conformational changes activate the peptidoglycan synthase PBP1B. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30044025 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Egan Alexander . . 2 Maya-Martinez Roberto . . 3 Ayala Isabel . . 4 Bougault Catherine M. . 5 Banzhaf Manuel . . 6 Breukink Eefjan . . 7 Vollmer Waldemar . . 8 Simorre Jean-Pierre P. . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_volume 110 _Journal_issue . _Journal_ASTM MOMIEE _Journal_ISSN 1365-2958 _Journal_CSD 2007 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 335 _Page_last 356 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cell division coordinator CpoB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 16152.112 _Mol_thiol_state 'not present' _Details 'TPR domain of E. coli CpoB (residues 139-263)' ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MSGNANTDYNAAIALVQDKS RQDDAMVAFQNFIKNYPDST YLPNANYWLGQLNYNKGKKD DAAYYFASVVKNYPKSPKAA DAMFKVGVIMQDKGDTAKAK AVYQQVISKYPGTDGAKQAQ KRLNAM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 118 MET 2 119 GLY 3 120 SER 4 121 SER 5 122 HIS 6 123 HIS 7 124 HIS 8 125 HIS 9 126 HIS 10 127 HIS 11 128 SER 12 129 SER 13 130 GLY 14 131 LEU 15 132 VAL 16 133 PRO 17 134 ARG 18 135 GLY 19 136 SER 20 137 HIS 21 138 MET 22 139 SER 23 140 GLY 24 141 ASN 25 142 ALA 26 143 ASN 27 144 THR 28 145 ASP 29 146 TYR 30 147 ASN 31 148 ALA 32 149 ALA 33 150 ILE 34 151 ALA 35 152 LEU 36 153 VAL 37 154 GLN 38 155 ASP 39 156 LYS 40 157 SER 41 158 ARG 42 159 GLN 43 160 ASP 44 161 ASP 45 162 ALA 46 163 MET 47 164 VAL 48 165 ALA 49 166 PHE 50 167 GLN 51 168 ASN 52 169 PHE 53 170 ILE 54 171 LYS 55 172 ASN 56 173 TYR 57 174 PRO 58 175 ASP 59 176 SER 60 177 THR 61 178 TYR 62 179 LEU 63 180 PRO 64 181 ASN 65 182 ALA 66 183 ASN 67 184 TYR 68 185 TRP 69 186 LEU 70 187 GLY 71 188 GLN 72 189 LEU 73 190 ASN 74 191 TYR 75 192 ASN 76 193 LYS 77 194 GLY 78 195 LYS 79 196 LYS 80 197 ASP 81 198 ASP 82 199 ALA 83 200 ALA 84 201 TYR 85 202 TYR 86 203 PHE 87 204 ALA 88 205 SER 89 206 VAL 90 207 VAL 91 208 LYS 92 209 ASN 93 210 TYR 94 211 PRO 95 212 LYS 96 213 SER 97 214 PRO 98 215 LYS 99 216 ALA 100 217 ALA 101 218 ASP 102 219 ALA 103 220 MET 104 221 PHE 105 222 LYS 106 223 VAL 107 224 GLY 108 225 VAL 109 226 ILE 110 227 MET 111 228 GLN 112 229 ASP 113 230 LYS 114 231 GLY 115 232 ASP 116 233 THR 117 234 ALA 118 235 LYS 119 236 ALA 120 237 LYS 121 238 ALA 122 239 VAL 123 240 TYR 124 241 GLN 125 242 GLN 126 243 VAL 127 244 ILE 128 245 SER 129 246 LYS 130 247 TYR 131 248 PRO 132 249 GLY 133 250 THR 134 251 ASP 135 252 GLY 136 253 ALA 137 254 LYS 138 255 GLN 139 256 ALA 140 257 GLN 141 258 LYS 142 259 ARG 143 260 LEU 144 261 ASN 145 262 ALA 146 263 MET 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 _Gene_mnemonic $entity_1 'E. coli' 83333 Bacteria . Escherichia coli 'cpoB, ybgF, b0742, JW0732' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid pAJFE01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM [U-13C; U-15N] CpoB, 90% H2O and 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM '[U-13C; U-15N]' Tris/HCl 10 mM 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Aria _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Rieping W., Habeck M., Bardiaux B., Bernard A , Nilges M.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Talos+ _Version . loop_ _Vendor _Address _Electronic_address 'Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name Unio10 _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name nmrDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model US2 _Field_strength 950 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_BESTROSY-HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BESTROSY-HNCACB' _Sample_label $sample_1 save_ save_3D_BESTROSY-HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BESTROSY-HN(CO)CACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 200 . mM pH 7.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D BESTROSY-HNCACB' '3D BESTROSY-HN(CO)CACB' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 130 13 GLY HA2 H 3.920 0.000 1 2 130 13 GLY HA3 H 3.920 0.000 1 3 130 13 GLY C C 173.853 0.000 1 4 130 13 GLY CA C 45.270 0.140 1 5 131 14 LEU H H 7.980 0.010 1 6 131 14 LEU HA H 4.282 0.003 1 7 131 14 LEU HB2 H 1.488 0.017 1 8 131 14 LEU HB3 H 1.529 0.001 1 9 131 14 LEU HD1 H 0.790 0.001 2 10 131 14 LEU HD2 H 0.835 0.000 2 11 131 14 LEU C C 177.100 0.000 1 12 131 14 LEU CA C 55.220 0.080 1 13 131 14 LEU CB C 42.414 0.040 1 14 131 14 LEU CG C 26.971 0.000 1 15 131 14 LEU CD1 C 23.510 0.058 2 16 131 14 LEU CD2 C 24.792 0.004 2 17 131 14 LEU N N 122.124 0.061 1 18 132 15 VAL H H 8.043 0.010 1 19 132 15 VAL C C 174.343 0.000 1 20 132 15 VAL CA C 59.791 0.000 1 21 132 15 VAL CB C 32.641 0.000 1 22 132 15 VAL N N 123.303 0.152 1 23 133 16 PRO HA H 4.327 0.001 1 24 133 16 PRO HB2 H 2.215 0.004 1 25 133 16 PRO HB3 H 1.812 0.002 1 26 133 16 PRO HG2 H 1.891 0.000 1 27 133 16 PRO HG3 H 1.967 0.000 1 28 133 16 PRO HD2 H 3.788 0.014 1 29 133 16 PRO HD3 H 3.598 0.001 1 30 133 16 PRO C C 176.865 0.000 1 31 133 16 PRO CA C 63.127 0.015 1 32 133 16 PRO CB C 32.164 0.000 1 33 133 16 PRO CG C 27.428 0.000 1 34 133 16 PRO CD C 51.177 0.027 1 35 134 17 ARG H H 8.440 0.009 1 36 134 17 ARG C C 176.920 0.000 1 37 134 17 ARG CA C 56.387 0.000 1 38 134 17 ARG CB C 30.901 0.000 1 39 134 17 ARG N N 122.757 0.071 1 40 138 21 MET HA H 4.489 0.006 1 41 138 21 MET HB2 H 1.921 0.001 1 42 138 21 MET HB3 H 2.026 0.000 1 43 138 21 MET HE H 1.905 0.000 1 44 138 21 MET C C 175.902 0.000 1 45 138 21 MET CA C 55.574 0.121 1 46 138 21 MET CB C 33.166 0.000 1 47 138 21 MET CG C 31.929 0.000 1 48 138 21 MET CE C 17.204 0.000 1 49 139 22 SER H H 8.910 0.016 1 50 139 22 SER HA H 3.907 0.005 1 51 139 22 SER C C 175.608 0.000 1 52 139 22 SER CA C 59.291 0.045 1 53 139 22 SER CB C 64.517 0.026 1 54 139 22 SER N N 119.166 0.087 1 55 140 23 GLY H H 8.201 0.005 1 56 140 23 GLY HA2 H 4.177 0.018 1 57 140 23 GLY HA3 H 3.906 0.006 1 58 140 23 GLY C C 173.307 0.000 1 59 140 23 GLY CA C 45.717 0.149 1 60 140 23 GLY N N 111.746 0.066 1 61 141 24 ASN H H 8.222 0.003 1 62 141 24 ASN HA H 4.773 0.007 1 63 141 24 ASN HB2 H 2.953 0.012 1 64 141 24 ASN HB3 H 2.675 0.009 1 65 141 24 ASN C C 174.475 0.000 1 66 141 24 ASN CA C 52.886 0.015 1 67 141 24 ASN CB C 40.093 0.078 1 68 141 24 ASN N N 120.663 0.061 1 69 142 25 ALA H H 8.541 0.005 1 70 142 25 ALA HA H 3.000 0.007 1 71 142 25 ALA HB H 1.012 0.003 1 72 142 25 ALA C C 179.161 0.000 1 73 142 25 ALA CA C 55.715 0.027 1 74 142 25 ALA CB C 18.791 0.039 1 75 142 25 ALA N N 127.069 0.031 1 76 143 26 ASN H H 8.088 0.005 1 77 143 26 ASN HA H 4.245 0.003 1 78 143 26 ASN HB2 H 2.861 0.017 1 79 143 26 ASN HB3 H 2.927 0.000 1 80 143 26 ASN C C 177.510 0.000 1 81 143 26 ASN CA C 57.122 0.060 1 82 143 26 ASN CB C 38.390 0.120 1 83 143 26 ASN N N 115.401 0.027 1 84 144 27 THR H H 8.083 0.004 1 85 144 27 THR HA H 3.840 0.005 1 86 144 27 THR HB H 4.222 0.005 1 87 144 27 THR HG2 H 1.205 0.003 1 88 144 27 THR C C 177.458 0.000 1 89 144 27 THR CA C 66.077 0.028 1 90 144 27 THR CB C 68.714 0.020 1 91 144 27 THR CG2 C 22.034 0.060 1 92 144 27 THR N N 117.386 0.039 1 93 145 28 ASP H H 8.448 0.027 1 94 145 28 ASP HA H 4.457 0.001 1 95 145 28 ASP HB2 H 2.922 0.002 1 96 145 28 ASP HB3 H 2.922 0.002 1 97 145 28 ASP C C 178.978 0.000 1 98 145 28 ASP CA C 57.535 0.028 1 99 145 28 ASP CB C 39.690 0.033 1 100 145 28 ASP N N 123.973 0.093 1 101 146 29 TYR H H 8.854 0.012 1 102 146 29 TYR HA H 3.267 0.004 1 103 146 29 TYR HB2 H 2.473 0.003 1 104 146 29 TYR HB3 H 2.226 0.002 1 105 146 29 TYR HD1 H 5.975 0.000 3 106 146 29 TYR HD2 H 5.975 0.000 3 107 146 29 TYR HE1 H 6.414 0.000 3 108 146 29 TYR HE2 H 6.414 0.000 3 109 146 29 TYR C C 176.377 0.000 1 110 146 29 TYR CA C 62.373 0.019 1 111 146 29 TYR CB C 37.806 0.015 1 112 146 29 TYR CD2 C 132.131 0.000 3 113 146 29 TYR CE2 C 117.456 0.000 3 114 146 29 TYR N N 124.935 0.086 1 115 147 30 ASN H H 7.896 0.008 1 116 147 30 ASN HA H 3.992 0.010 1 117 147 30 ASN HB2 H 2.754 0.003 1 118 147 30 ASN HB3 H 2.531 0.004 1 119 147 30 ASN C C 178.277 0.000 1 120 147 30 ASN CA C 55.879 0.086 1 121 147 30 ASN CB C 37.596 0.034 1 122 147 30 ASN N N 117.008 0.043 1 123 148 31 ALA H H 7.894 0.010 1 124 148 31 ALA HA H 3.982 0.001 1 125 148 31 ALA HB H 1.329 0.001 1 126 148 31 ALA C C 179.369 0.000 1 127 148 31 ALA CA C 54.592 0.023 1 128 148 31 ALA CB C 18.025 0.016 1 129 148 31 ALA N N 123.317 0.047 1 130 149 32 ALA H H 7.164 0.011 1 131 149 32 ALA HA H 3.374 0.003 1 132 149 32 ALA HB H 0.045 0.000 1 133 149 32 ALA C C 178.604 0.000 1 134 149 32 ALA CA C 54.808 0.055 1 135 149 32 ALA CB C 16.006 0.029 1 136 149 32 ALA N N 123.401 0.022 1 137 150 33 ILE H H 7.567 0.006 1 138 150 33 ILE HA H 3.369 0.003 1 139 150 33 ILE HB H 1.591 0.001 1 140 150 33 ILE HG12 H 0.793 0.018 1 141 150 33 ILE HG13 H 0.872 0.007 1 142 150 33 ILE HG2 H 0.570 0.000 1 143 150 33 ILE HD1 H 0.407 0.000 1 144 150 33 ILE C C 178.058 0.000 1 145 150 33 ILE CA C 60.896 0.021 1 146 150 33 ILE CB C 35.724 0.022 1 147 150 33 ILE CG1 C 26.315 0.375 1 148 150 33 ILE CG2 C 17.460 0.018 1 149 150 33 ILE CD1 C 10.110 0.003 1 150 150 33 ILE N N 117.695 0.031 1 151 151 34 ALA H H 7.376 0.006 1 152 151 34 ALA HA H 3.893 0.001 1 153 151 34 ALA HB H 1.261 0.001 1 154 151 34 ALA C C 180.991 0.000 1 155 151 34 ALA CA C 54.747 0.019 1 156 151 34 ALA CB C 17.513 0.043 1 157 151 34 ALA N N 122.482 0.031 1 158 152 35 LEU H H 7.081 0.013 1 159 152 35 LEU HA H 3.936 0.001 1 160 152 35 LEU HB2 H 1.790 0.006 1 161 152 35 LEU HB3 H 1.120 0.002 1 162 152 35 LEU HG H 0.694 0.000 1 163 152 35 LEU HD1 H 0.542 0.000 2 164 152 35 LEU HD2 H 0.690 0.002 2 165 152 35 LEU C C 178.201 0.000 1 166 152 35 LEU CA C 57.302 0.045 1 167 152 35 LEU CB C 42.070 0.027 1 168 152 35 LEU CG C 25.888 0.049 1 169 152 35 LEU CD2 C 22.499 0.031 2 170 152 35 LEU N N 118.013 0.050 1 171 153 36 VAL H H 7.495 0.006 1 172 153 36 VAL HA H 3.291 0.003 1 173 153 36 VAL HB H 1.735 0.005 1 174 153 36 VAL HG1 H 0.256 0.000 2 175 153 36 VAL HG2 H 0.667 0.003 2 176 153 36 VAL C C 177.301 0.000 1 177 153 36 VAL CA C 64.892 0.017 1 178 153 36 VAL CB C 31.177 0.147 1 179 153 36 VAL CG1 C 20.106 0.001 2 180 153 36 VAL CG2 C 24.870 0.043 2 181 153 36 VAL N N 117.496 0.039 1 182 154 37 GLN H H 7.191 0.006 1 183 154 37 GLN HA H 3.939 0.007 1 184 154 37 GLN HB2 H 2.115 0.001 1 185 154 37 GLN HB3 H 1.815 0.002 1 186 154 37 GLN HG2 H 2.400 0.037 1 187 154 37 GLN HG3 H 2.282 0.000 1 188 154 37 GLN C C 174.809 0.000 1 189 154 37 GLN CA C 56.299 0.040 1 190 154 37 GLN CB C 28.526 0.020 1 191 154 37 GLN CG C 33.738 0.310 1 192 154 37 GLN N N 116.838 0.032 1 193 155 38 ASP H H 7.379 0.006 1 194 155 38 ASP HA H 4.708 0.005 1 195 155 38 ASP HB2 H 3.042 0.003 1 196 155 38 ASP HB3 H 2.314 0.003 1 197 155 38 ASP C C 177.554 0.005 1 198 155 38 ASP CA C 52.398 0.035 1 199 155 38 ASP CB C 41.722 0.071 1 200 155 38 ASP N N 120.598 0.028 1 201 156 39 LYS H H 9.010 0.005 1 202 156 39 LYS HA H 3.963 0.004 1 203 156 39 LYS HB2 H 1.882 0.003 1 204 156 39 LYS HB3 H 1.882 0.003 1 205 156 39 LYS HG2 H 1.499 0.005 1 206 156 39 LYS HG3 H 1.502 0.000 1 207 156 39 LYS C C 177.478 0.000 1 208 156 39 LYS CA C 59.041 0.032 1 209 156 39 LYS CB C 31.974 0.023 1 210 156 39 LYS CG C 24.829 0.016 1 211 156 39 LYS CD C 28.910 0.000 1 212 156 39 LYS CE C 42.220 0.000 1 213 156 39 LYS N N 128.175 0.022 1 214 157 40 SER H H 8.915 0.005 1 215 157 40 SER HA H 3.933 0.000 1 216 157 40 SER C C 175.100 0.000 1 217 157 40 SER CA C 59.683 0.034 1 218 157 40 SER CB C 64.255 0.008 1 219 157 40 SER N N 115.745 0.031 1 220 158 41 ARG H H 7.803 0.005 1 221 158 41 ARG HA H 5.101 0.004 1 222 158 41 ARG HB2 H 1.828 0.003 1 223 158 41 ARG HB3 H 2.269 0.006 1 224 158 41 ARG HG2 H 1.257 0.000 1 225 158 41 ARG HG3 H 1.621 0.000 1 226 158 41 ARG HD2 H 3.015 0.001 1 227 158 41 ARG HD3 H 3.015 0.001 1 228 158 41 ARG C C 176.698 0.000 1 229 158 41 ARG CA C 54.079 0.048 1 230 158 41 ARG CB C 29.882 0.033 1 231 158 41 ARG CG C 25.863 0.000 1 232 158 41 ARG CD C 42.503 0.000 1 233 158 41 ARG N N 121.867 0.031 1 234 159 42 GLN H H 7.969 0.003 1 235 159 42 GLN HA H 3.843 0.003 1 236 159 42 GLN HB2 H 2.061 0.003 1 237 159 42 GLN HB3 H 2.091 0.016 1 238 159 42 GLN C C 178.984 0.000 1 239 159 42 GLN CA C 58.891 0.044 1 240 159 42 GLN CB C 28.844 0.028 1 241 159 42 GLN CG C 34.732 0.000 1 242 159 42 GLN N N 118.354 0.026 1 243 160 43 ASP H H 8.553 0.005 1 244 160 43 ASP HA H 4.429 0.004 1 245 160 43 ASP HB2 H 2.639 0.005 1 246 160 43 ASP HB3 H 2.639 0.005 1 247 160 43 ASP C C 178.760 0.000 1 248 160 43 ASP CA C 57.832 0.032 1 249 160 43 ASP CB C 39.474 0.027 1 250 160 43 ASP N N 120.553 0.049 1 251 161 44 ASP H H 7.812 0.006 1 252 161 44 ASP HA H 4.296 0.002 1 253 161 44 ASP HB2 H 2.634 0.001 1 254 161 44 ASP HB3 H 2.634 0.001 1 255 161 44 ASP C C 179.221 0.000 1 256 161 44 ASP CA C 56.842 0.023 1 257 161 44 ASP CB C 40.264 0.019 1 258 161 44 ASP N N 121.653 0.025 1 259 162 45 ALA H H 8.500 0.010 1 260 162 45 ALA HA H 3.725 0.002 1 261 162 45 ALA HB H 1.273 0.002 1 262 162 45 ALA C C 177.871 0.000 1 263 162 45 ALA CA C 55.035 0.028 1 264 162 45 ALA CB C 17.702 0.040 1 265 162 45 ALA N N 124.451 0.096 1 266 163 46 MET H H 7.669 0.009 1 267 163 46 MET HA H 3.851 0.002 1 268 163 46 MET HB2 H 2.210 0.001 1 269 163 46 MET HB3 H 2.285 0.001 1 270 163 46 MET HG2 H 2.314 0.000 1 271 163 46 MET HG3 H 2.506 0.004 1 272 163 46 MET HE H 2.141 0.001 1 273 163 46 MET C C 177.693 0.000 1 274 163 46 MET CA C 60.196 0.110 1 275 163 46 MET CB C 32.840 0.011 1 276 163 46 MET CG C 33.945 0.000 1 277 163 46 MET CE C 19.003 0.000 1 278 163 46 MET N N 117.818 0.067 1 279 164 47 VAL H H 7.370 0.007 1 280 164 47 VAL HA H 3.609 0.003 1 281 164 47 VAL HB H 1.994 0.002 1 282 164 47 VAL HG1 H 1.018 0.006 2 283 164 47 VAL HG2 H 0.869 0.004 2 284 164 47 VAL C C 177.918 0.000 1 285 164 47 VAL CA C 66.256 0.014 1 286 164 47 VAL CB C 32.259 0.134 1 287 164 47 VAL CG1 C 22.794 0.028 2 288 164 47 VAL CG2 C 21.111 0.034 2 289 164 47 VAL N N 119.517 0.054 1 290 165 48 ALA H H 8.026 0.012 1 291 165 48 ALA HA H 4.082 0.002 1 292 165 48 ALA HB H 1.187 0.001 1 293 165 48 ALA C C 182.444 0.000 1 294 165 48 ALA CA C 55.240 0.033 1 295 165 48 ALA CB C 17.921 0.021 1 296 165 48 ALA N N 122.014 0.042 1 297 166 49 PHE H H 8.572 0.006 1 298 166 49 PHE HA H 4.465 0.001 1 299 166 49 PHE HB2 H 3.011 0.004 1 300 166 49 PHE HB3 H 2.855 0.008 1 301 166 49 PHE HD1 H 6.943 0.000 3 302 166 49 PHE HD2 H 6.943 0.000 3 303 166 49 PHE C C 177.982 0.000 1 304 166 49 PHE CA C 63.159 0.027 1 305 166 49 PHE CB C 38.809 0.011 1 306 166 49 PHE N N 118.882 0.062 1 307 167 50 GLN H H 8.548 0.006 1 308 167 50 GLN HA H 3.976 0.002 1 309 167 50 GLN HB2 H 2.343 0.004 1 310 167 50 GLN HB3 H 2.013 0.013 1 311 167 50 GLN HG2 H 2.617 0.005 1 312 167 50 GLN HG3 H 2.617 0.005 1 313 167 50 GLN C C 179.572 0.000 1 314 167 50 GLN CA C 59.722 0.041 1 315 167 50 GLN CB C 28.422 0.054 1 316 167 50 GLN CG C 34.952 0.007 1 317 167 50 GLN N N 121.247 0.043 1 318 168 51 ASN H H 8.668 0.008 1 319 168 51 ASN HA H 4.378 0.000 1 320 168 51 ASN HB2 H 2.815 0.006 1 321 168 51 ASN HB3 H 2.617 0.002 1 322 168 51 ASN C C 176.406 0.000 1 323 168 51 ASN CA C 55.521 0.026 1 324 168 51 ASN CB C 37.370 0.020 1 325 168 51 ASN N N 118.700 0.044 1 326 169 52 PHE H H 8.314 0.009 1 327 169 52 PHE HA H 4.199 0.003 1 328 169 52 PHE HB2 H 3.633 0.001 1 329 169 52 PHE HB3 H 3.291 0.002 1 330 169 52 PHE HD1 H 7.121 0.001 3 331 169 52 PHE HD2 H 7.121 0.001 3 332 169 52 PHE C C 176.409 0.000 1 333 169 52 PHE CA C 62.937 0.007 1 334 169 52 PHE CB C 40.173 0.040 1 335 169 52 PHE CD1 C 131.173 0.000 3 336 169 52 PHE N N 122.623 0.054 1 337 170 53 ILE H H 7.922 0.007 1 338 170 53 ILE HA H 3.735 0.001 1 339 170 53 ILE HB H 1.971 0.003 1 340 170 53 ILE HG12 H 1.360 0.003 1 341 170 53 ILE HG13 H 1.900 0.001 1 342 170 53 ILE HG2 H 1.112 0.002 1 343 170 53 ILE HD1 H 0.941 0.001 1 344 170 53 ILE C C 177.385 0.000 1 345 170 53 ILE CA C 64.828 0.015 1 346 170 53 ILE CB C 38.540 0.041 1 347 170 53 ILE CG1 C 29.254 0.008 1 348 170 53 ILE CG2 C 17.974 0.047 1 349 170 53 ILE CD1 C 14.729 0.021 1 350 170 53 ILE N N 114.976 0.047 1 351 171 54 LYS H H 7.017 0.008 1 352 171 54 LYS HA H 4.014 0.001 1 353 171 54 LYS HB2 H 1.787 0.001 1 354 171 54 LYS HB3 H 1.787 0.001 1 355 171 54 LYS HG2 H 1.363 0.001 1 356 171 54 LYS HG3 H 1.363 0.001 1 357 171 54 LYS HD2 H 1.610 0.000 1 358 171 54 LYS HD3 H 1.610 0.000 1 359 171 54 LYS HE2 H 2.903 0.000 1 360 171 54 LYS HE3 H 2.903 0.000 1 361 171 54 LYS C C 178.016 0.000 1 362 171 54 LYS CA C 58.042 0.050 1 363 171 54 LYS CB C 32.805 0.025 1 364 171 54 LYS CG C 24.818 0.054 1 365 171 54 LYS CD C 29.345 0.006 1 366 171 54 LYS CE C 42.141 0.003 1 367 171 54 LYS N N 118.004 0.042 1 368 172 55 ASN H H 7.958 0.007 1 369 172 55 ASN HA H 4.168 0.003 1 370 172 55 ASN HB2 H 2.210 0.003 1 371 172 55 ASN HB3 H 1.578 0.004 1 372 172 55 ASN C C 175.620 0.000 1 373 172 55 ASN CA C 54.551 0.073 1 374 172 55 ASN CB C 39.249 0.079 1 375 172 55 ASN N N 117.103 0.035 1 376 173 56 TYR H H 7.555 0.007 1 377 173 56 TYR HA H 4.975 0.003 1 378 173 56 TYR HB2 H 2.129 0.000 1 379 173 56 TYR HB3 H 2.736 0.000 1 380 173 56 TYR C C 173.372 0.000 1 381 173 56 TYR CA C 55.083 0.069 1 382 173 56 TYR CB C 37.915 0.006 1 383 173 56 TYR N N 117.579 0.039 1 384 174 57 PRO HA H 4.442 0.002 1 385 174 57 PRO HB2 H 2.280 0.001 1 386 174 57 PRO HB3 H 1.988 0.000 1 387 174 57 PRO HG2 H 1.795 0.000 1 388 174 57 PRO HG3 H 1.890 0.002 1 389 174 57 PRO HD2 H 3.200 0.000 1 390 174 57 PRO HD3 H 3.491 0.004 1 391 174 57 PRO C C 176.484 0.000 1 392 174 57 PRO CA C 64.675 0.039 1 393 174 57 PRO CB C 32.021 0.016 1 394 174 57 PRO CG C 27.178 0.085 1 395 174 57 PRO CD C 50.221 0.066 1 396 175 58 ASP H H 8.363 0.006 1 397 175 58 ASP HA H 4.818 0.002 1 398 175 58 ASP HB2 H 2.708 0.002 1 399 175 58 ASP HB3 H 2.708 0.002 1 400 175 58 ASP C C 176.388 0.000 1 401 175 58 ASP CA C 53.115 0.023 1 402 175 58 ASP CB C 41.456 0.035 1 403 175 58 ASP N N 117.724 0.032 1 404 176 59 SER H H 7.475 0.005 1 405 176 59 SER C C 178.009 0.000 1 406 176 59 SER CA C 58.755 0.000 1 407 176 59 SER CB C 64.490 0.000 1 408 176 59 SER N N 114.322 0.039 1 409 177 60 THR HA H 4.050 0.003 1 410 177 60 THR HB H 4.051 0.003 1 411 177 60 THR HG2 H 1.036 0.003 1 412 177 60 THR C C 175.424 0.000 1 413 177 60 THR CA C 64.135 0.039 1 414 177 60 THR CB C 68.388 0.058 1 415 177 60 THR CG2 C 21.397 0.014 1 416 178 61 TYR H H 8.225 0.006 1 417 178 61 TYR HA H 4.425 0.007 1 418 178 61 TYR HB2 H 2.657 0.007 1 419 178 61 TYR HB3 H 2.515 0.008 1 420 178 61 TYR HD1 H 6.427 0.000 3 421 178 61 TYR HD2 H 6.427 0.000 3 422 178 61 TYR HE1 H 6.526 0.000 3 423 178 61 TYR HE2 H 6.526 0.000 3 424 178 61 TYR C C 176.767 0.000 1 425 178 61 TYR CA C 58.367 0.044 1 426 178 61 TYR CB C 38.575 0.037 1 427 178 61 TYR CD1 C 131.962 0.000 3 428 178 61 TYR CE1 C 117.865 0.000 3 429 178 61 TYR N N 118.651 0.031 1 430 179 62 LEU H H 7.494 0.006 1 431 179 62 LEU HA H 3.670 0.000 1 432 179 62 LEU C C 176.627 0.000 1 433 179 62 LEU CA C 60.039 0.000 1 434 179 62 LEU CB C 39.604 0.000 1 435 179 62 LEU N N 121.177 0.031 1 436 180 63 PRO HA H 3.901 0.000 1 437 180 63 PRO HB2 H 1.748 0.000 1 438 180 63 PRO HB3 H 1.935 0.004 1 439 180 63 PRO HG2 H 1.256 0.001 1 440 180 63 PRO HG3 H 1.256 0.001 1 441 180 63 PRO HD2 H 2.365 0.002 1 442 180 63 PRO HD3 H 3.666 0.002 1 443 180 63 PRO C C 177.669 0.000 1 444 180 63 PRO CA C 66.508 0.015 1 445 180 63 PRO CB C 29.726 0.055 1 446 180 63 PRO CG C 27.514 0.118 1 447 180 63 PRO CD C 48.934 0.042 1 448 181 64 ASN H H 7.301 0.006 1 449 181 64 ASN HA H 4.161 0.002 1 450 181 64 ASN HB2 H 3.273 0.001 1 451 181 64 ASN HB3 H 3.018 0.010 1 452 181 64 ASN C C 176.759 0.000 1 453 181 64 ASN CA C 56.645 0.041 1 454 181 64 ASN CB C 37.948 0.070 1 455 181 64 ASN N N 115.227 0.034 1 456 182 65 ALA H H 8.618 0.006 1 457 182 65 ALA HA H 3.864 0.002 1 458 182 65 ALA HB H 1.653 0.002 1 459 182 65 ALA C C 178.335 0.000 1 460 182 65 ALA CA C 55.327 0.011 1 461 182 65 ALA CB C 19.645 0.013 1 462 182 65 ALA N N 121.700 0.027 1 463 183 66 ASN H H 8.192 0.004 1 464 183 66 ASN HA H 3.869 0.009 1 465 183 66 ASN HB2 H 2.782 0.006 1 466 183 66 ASN HB3 H 2.582 0.000 1 467 183 66 ASN C C 176.593 0.000 1 468 183 66 ASN CA C 57.684 0.075 1 469 183 66 ASN CB C 40.530 0.003 1 470 183 66 ASN N N 115.626 0.035 1 471 184 67 TYR H H 8.212 0.002 1 472 184 67 TYR HA H 3.621 0.003 1 473 184 67 TYR HB2 H 3.051 0.000 1 474 184 67 TYR HB3 H 2.763 0.001 1 475 184 67 TYR HD1 H 6.213 0.000 3 476 184 67 TYR HD2 H 6.213 0.000 3 477 184 67 TYR HE1 H 5.964 0.000 3 478 184 67 TYR HE2 H 5.964 0.000 3 479 184 67 TYR C C 176.655 0.000 1 480 184 67 TYR CA C 63.065 0.017 1 481 184 67 TYR CB C 38.036 0.031 1 482 184 67 TYR CD2 C 132.394 0.000 3 483 184 67 TYR CE2 C 118.310 0.000 3 484 184 67 TYR N N 120.717 0.027 1 485 185 68 TRP H H 8.337 0.497 1 486 185 68 TRP HA H 4.100 0.001 1 487 185 68 TRP HB2 H 2.342 0.000 1 488 185 68 TRP HB3 H 2.004 0.003 1 489 185 68 TRP HD1 H 7.205 0.000 1 490 185 68 TRP HE3 H 7.389 0.000 1 491 185 68 TRP HZ2 H 7.479 0.000 1 492 185 68 TRP HZ3 H 7.059 0.000 1 493 185 68 TRP C C 178.897 0.000 1 494 185 68 TRP CA C 60.653 0.015 1 495 185 68 TRP CB C 28.799 0.018 1 496 185 68 TRP CD1 C 124.673 0.000 1 497 185 68 TRP CE3 C 120.185 0.000 1 498 185 68 TRP CZ2 C 114.509 0.000 1 499 185 68 TRP CZ3 C 121.980 0.000 1 500 185 68 TRP N N 119.292 0.035 1 501 185 68 TRP NE1 N 127.787 0.012 1 502 186 69 LEU H H 7.663 0.007 1 503 186 69 LEU HA H 3.782 0.017 1 504 186 69 LEU HB2 H 1.081 0.002 1 505 186 69 LEU HB3 H 1.081 0.002 1 506 186 69 LEU HD1 H -0.071 0.000 2 507 186 69 LEU HD2 H -0.071 0.000 2 508 186 69 LEU C C 180.834 0.000 1 509 186 69 LEU CA C 58.290 0.051 1 510 186 69 LEU CB C 39.858 0.033 1 511 186 69 LEU CG C 27.015 0.000 1 512 186 69 LEU CD1 C 25.992 0.000 2 513 186 69 LEU CD2 C 24.728 0.000 2 514 186 69 LEU N N 119.890 0.026 1 515 187 70 GLY H H 7.868 0.008 1 516 187 70 GLY HA2 H 1.927 0.006 1 517 187 70 GLY HA3 H 3.239 0.003 1 518 187 70 GLY C C 174.338 0.000 1 519 187 70 GLY CA C 47.905 0.084 1 520 187 70 GLY N N 111.481 0.050 1 521 188 71 GLN H H 8.132 0.005 1 522 188 71 GLN HA H 3.825 0.002 1 523 188 71 GLN HB2 H 1.776 0.003 1 524 188 71 GLN HB3 H 1.907 0.002 1 525 188 71 GLN HG2 H 2.202 0.005 1 526 188 71 GLN HG3 H 2.202 0.005 1 527 188 71 GLN C C 178.320 0.000 1 528 188 71 GLN CA C 58.833 0.027 1 529 188 71 GLN CB C 29.056 0.197 1 530 188 71 GLN CG C 33.610 0.166 1 531 188 71 GLN N N 124.963 0.019 1 532 189 72 LEU H H 9.289 0.004 1 533 189 72 LEU HA H 4.114 0.004 1 534 189 72 LEU HB2 H 1.790 0.004 1 535 189 72 LEU HB3 H 1.518 0.001 1 536 189 72 LEU C C 180.835 0.000 1 537 189 72 LEU CA C 58.313 0.061 1 538 189 72 LEU CB C 41.910 0.054 1 539 189 72 LEU CG C 27.801 0.000 1 540 189 72 LEU CD1 C 25.969 0.000 2 541 189 72 LEU CD2 C 23.080 0.000 2 542 189 72 LEU N N 120.079 0.044 1 543 190 73 ASN H H 7.709 0.007 1 544 190 73 ASN HA H 4.269 0.002 1 545 190 73 ASN HB2 H 2.931 0.001 1 546 190 73 ASN HB3 H 2.636 0.003 1 547 190 73 ASN C C 176.952 0.000 1 548 190 73 ASN CA C 58.297 0.030 1 549 190 73 ASN CB C 38.378 0.056 1 550 190 73 ASN N N 118.131 0.059 1 551 191 74 TYR H H 8.889 0.006 1 552 191 74 TYR HA H 3.446 0.007 1 553 191 74 TYR HB2 H 2.909 0.000 1 554 191 74 TYR HB3 H 3.423 0.000 1 555 191 74 TYR HD1 H 6.923 0.000 3 556 191 74 TYR HD2 H 6.923 0.000 3 557 191 74 TYR HE1 H 6.789 0.000 3 558 191 74 TYR HE2 H 6.789 0.000 3 559 191 74 TYR C C 179.172 0.000 1 560 191 74 TYR CA C 63.413 0.035 1 561 191 74 TYR CB C 38.361 0.004 1 562 191 74 TYR CD1 C 132.478 0.000 3 563 191 74 TYR CE1 C 118.708 0.000 3 564 191 74 TYR N N 124.300 0.041 1 565 192 75 ASN H H 8.866 0.005 1 566 192 75 ASN HA H 4.376 0.005 1 567 192 75 ASN HB2 H 2.973 0.012 1 568 192 75 ASN HB3 H 2.973 0.012 1 569 192 75 ASN C C 176.719 0.000 1 570 192 75 ASN CA C 55.240 0.066 1 571 192 75 ASN CB C 37.707 0.012 1 572 192 75 ASN N N 120.548 0.022 1 573 193 76 LYS H H 7.299 0.007 1 574 193 76 LYS HA H 4.421 0.004 1 575 193 76 LYS HB2 H 1.904 0.002 1 576 193 76 LYS HB3 H 1.904 0.002 1 577 193 76 LYS HG2 H 1.562 0.010 1 578 193 76 LYS HG3 H 1.670 0.002 1 579 193 76 LYS HE2 H 2.902 0.000 1 580 193 76 LYS HE3 H 2.967 0.000 1 581 193 76 LYS C C 176.264 0.000 1 582 193 76 LYS CA C 55.920 0.036 1 583 193 76 LYS CB C 33.396 0.042 1 584 193 76 LYS CG C 24.939 0.015 1 585 193 76 LYS CD C 29.623 0.000 1 586 193 76 LYS CE C 41.821 0.001 1 587 193 76 LYS N N 117.805 0.037 1 588 194 77 GLY H H 7.780 0.008 1 589 194 77 GLY HA2 H 4.226 0.006 1 590 194 77 GLY HA3 H 3.414 0.005 1 591 194 77 GLY C C 174.530 0.000 1 592 194 77 GLY CA C 45.439 0.063 1 593 194 77 GLY N N 108.011 0.071 1 594 195 78 LYS H H 7.986 0.006 1 595 195 78 LYS HA H 4.589 0.004 1 596 195 78 LYS HB2 H 2.044 0.002 1 597 195 78 LYS HB3 H 1.946 0.017 1 598 195 78 LYS HG2 H 1.399 0.005 1 599 195 78 LYS HG3 H 1.262 0.002 1 600 195 78 LYS HD2 H 1.673 0.001 1 601 195 78 LYS HD3 H 1.721 0.000 1 602 195 78 LYS HE2 H 2.980 0.002 1 603 195 78 LYS HE3 H 2.980 0.002 1 604 195 78 LYS C C 177.494 0.000 1 605 195 78 LYS CA C 54.259 0.050 1 606 195 78 LYS CB C 29.336 0.088 1 607 195 78 LYS CG C 24.222 0.022 1 608 195 78 LYS CD C 28.943 0.000 1 609 195 78 LYS CE C 42.125 0.000 1 610 195 78 LYS N N 125.085 0.012 1 611 196 79 LYS H H 7.725 0.007 1 612 196 79 LYS HA H 3.762 0.002 1 613 196 79 LYS HB2 H 2.140 0.000 1 614 196 79 LYS HB3 H 2.140 0.000 1 615 196 79 LYS HG2 H 1.047 0.000 1 616 196 79 LYS HG3 H 1.349 0.003 1 617 196 79 LYS HD2 H 1.561 0.000 1 618 196 79 LYS HD3 H 1.597 0.000 1 619 196 79 LYS HE2 H 2.662 0.004 1 620 196 79 LYS HE3 H 2.662 0.004 1 621 196 79 LYS C C 177.733 0.000 1 622 196 79 LYS CA C 60.612 0.030 1 623 196 79 LYS CB C 32.246 0.014 1 624 196 79 LYS CG C 27.219 0.000 1 625 196 79 LYS CD C 29.386 0.000 1 626 196 79 LYS CE C 42.110 0.029 1 627 196 79 LYS N N 120.267 0.035 1 628 197 80 ASP H H 8.304 0.007 1 629 197 80 ASP HA H 4.483 0.008 1 630 197 80 ASP HB2 H 2.586 0.002 1 631 197 80 ASP HB3 H 2.636 0.001 1 632 197 80 ASP C C 179.259 0.000 1 633 197 80 ASP CA C 57.637 0.097 1 634 197 80 ASP CB C 39.518 0.015 1 635 197 80 ASP N N 120.888 0.033 1 636 198 81 ASP H H 7.963 0.006 1 637 198 81 ASP HA H 4.337 0.005 1 638 198 81 ASP HB2 H 2.478 0.002 1 639 198 81 ASP HB3 H 2.478 0.002 1 640 198 81 ASP C C 178.034 0.000 1 641 198 81 ASP CA C 57.377 0.054 1 642 198 81 ASP CB C 40.149 0.042 1 643 198 81 ASP N N 122.797 0.019 1 644 199 82 ALA H H 8.272 0.005 1 645 199 82 ALA HA H 4.020 0.003 1 646 199 82 ALA HB H 1.593 0.002 1 647 199 82 ALA C C 177.808 0.000 1 648 199 82 ALA CA C 55.711 0.062 1 649 199 82 ALA CB C 19.079 0.028 1 650 199 82 ALA N N 120.181 0.033 1 651 200 83 ALA H H 8.280 0.005 1 652 200 83 ALA HA H 3.929 0.003 1 653 200 83 ALA HB H 1.664 0.001 1 654 200 83 ALA C C 179.164 0.000 1 655 200 83 ALA CA C 56.042 0.081 1 656 200 83 ALA CB C 18.051 0.010 1 657 200 83 ALA N N 119.413 0.039 1 658 201 84 TYR H H 7.462 0.006 1 659 201 84 TYR HA H 4.009 0.003 1 660 201 84 TYR HB2 H 2.981 0.003 1 661 201 84 TYR HB3 H 2.981 0.003 1 662 201 84 TYR HD1 H 6.268 0.000 3 663 201 84 TYR HD2 H 6.268 0.000 3 664 201 84 TYR HE1 H 6.435 0.000 3 665 201 84 TYR HE2 H 6.435 0.000 3 666 201 84 TYR C C 178.504 0.000 1 667 201 84 TYR CA C 61.437 0.060 1 668 201 84 TYR CB C 37.486 0.050 1 669 201 84 TYR CD2 C 133.071 0.000 3 670 201 84 TYR CE2 C 117.991 0.000 3 671 201 84 TYR N N 118.829 0.036 1 672 202 85 TYR H H 7.529 0.006 1 673 202 85 TYR HA H 3.804 0.001 1 674 202 85 TYR HB2 H 3.322 0.002 1 675 202 85 TYR HB3 H 3.322 0.002 1 676 202 85 TYR HD1 H 7.223 0.000 3 677 202 85 TYR HD2 H 7.223 0.000 3 678 202 85 TYR HE1 H 6.764 0.000 3 679 202 85 TYR HE2 H 6.764 0.000 3 680 202 85 TYR C C 179.241 0.000 1 681 202 85 TYR CA C 63.682 0.133 1 682 202 85 TYR CB C 37.887 0.027 1 683 202 85 TYR CD2 C 133.405 0.000 3 684 202 85 TYR CE2 C 118.591 0.000 3 685 202 85 TYR N N 121.140 0.023 1 686 203 86 PHE H H 8.662 0.004 1 687 203 86 PHE HA H 4.398 0.001 1 688 203 86 PHE HB2 H 3.402 0.003 1 689 203 86 PHE HB3 H 2.622 0.002 1 690 203 86 PHE HD1 H 6.756 0.000 3 691 203 86 PHE HD2 H 6.756 0.000 3 692 203 86 PHE C C 178.375 0.000 1 693 203 86 PHE CA C 60.591 0.012 1 694 203 86 PHE CB C 38.747 0.026 1 695 203 86 PHE N N 118.407 0.034 1 696 204 87 ALA H H 8.669 0.005 1 697 204 87 ALA HA H 3.892 0.003 1 698 204 87 ALA HB H 1.372 0.000 1 699 204 87 ALA C C 180.368 0.000 1 700 204 87 ALA CA C 55.085 0.071 1 701 204 87 ALA CB C 17.848 0.018 1 702 204 87 ALA N N 120.334 0.024 1 703 205 88 SER H H 7.577 0.006 1 704 205 88 SER HA H 3.807 0.000 1 705 205 88 SER HB2 H 3.800 0.000 1 706 205 88 SER HB3 H 3.800 0.000 1 707 205 88 SER C C 176.761 0.000 1 708 205 88 SER CA C 61.795 0.024 1 709 205 88 SER CB C 62.543 0.000 1 710 205 88 SER N N 115.089 0.040 1 711 206 89 VAL H H 7.614 0.005 1 712 206 89 VAL HA H 3.788 0.001 1 713 206 89 VAL HB H 2.348 0.006 1 714 206 89 VAL HG1 H 0.813 0.003 2 715 206 89 VAL HG2 H 1.289 0.007 2 716 206 89 VAL C C 176.612 0.000 1 717 206 89 VAL CA C 67.210 0.020 1 718 206 89 VAL CB C 31.802 0.054 1 719 206 89 VAL CG1 C 21.641 0.019 2 720 206 89 VAL CG2 C 23.810 0.000 2 721 206 89 VAL N N 122.277 0.017 1 722 207 90 VAL H H 7.100 0.006 1 723 207 90 VAL HA H 3.297 0.002 1 724 207 90 VAL HB H 2.060 0.001 1 725 207 90 VAL HG1 H 1.047 0.004 2 726 207 90 VAL HG2 H 0.976 0.004 2 727 207 90 VAL C C 177.012 0.000 1 728 207 90 VAL CA C 66.387 0.073 1 729 207 90 VAL CB C 32.240 0.038 1 730 207 90 VAL CG1 C 22.601 0.032 2 731 207 90 VAL CG2 C 21.888 0.001 2 732 207 90 VAL N N 116.800 0.064 1 733 208 91 LYS H H 8.037 0.007 1 734 208 91 LYS HA H 3.934 0.004 1 735 208 91 LYS HB2 H 1.711 0.005 1 736 208 91 LYS HB3 H 1.568 0.005 1 737 208 91 LYS HG2 H 1.207 0.001 1 738 208 91 LYS HG3 H 1.296 0.001 1 739 208 91 LYS HD2 H 1.492 0.000 1 740 208 91 LYS HD3 H 1.492 0.000 1 741 208 91 LYS HE2 H 2.844 0.000 1 742 208 91 LYS HE3 H 2.844 0.000 1 743 208 91 LYS C C 178.041 0.000 1 744 208 91 LYS CA C 58.614 0.041 1 745 208 91 LYS CB C 33.569 0.040 1 746 208 91 LYS CG C 24.762 0.000 1 747 208 91 LYS CD C 29.178 0.003 1 748 208 91 LYS CE C 42.208 0.003 1 749 208 91 LYS N N 115.970 0.042 1 750 209 92 ASN H H 7.941 0.005 1 751 209 92 ASN HA H 4.381 0.006 1 752 209 92 ASN HB2 H 2.267 0.003 1 753 209 92 ASN HB3 H 1.756 0.014 1 754 209 92 ASN C C 175.045 0.000 1 755 209 92 ASN CA C 54.549 0.039 1 756 209 92 ASN CB C 39.273 0.073 1 757 209 92 ASN N N 113.224 0.089 1 758 210 93 TYR H H 8.006 0.006 1 759 210 93 TYR HA H 5.299 0.003 1 760 210 93 TYR HB2 H 3.167 0.004 1 761 210 93 TYR HB3 H 3.047 0.000 1 762 210 93 TYR HD1 H 7.151 0.000 3 763 210 93 TYR HD2 H 7.151 0.000 3 764 210 93 TYR HE1 H 6.735 0.000 3 765 210 93 TYR HE2 H 6.735 0.000 3 766 210 93 TYR C C 174.233 0.000 1 767 210 93 TYR CA C 54.959 0.058 1 768 210 93 TYR CB C 38.446 0.003 1 769 210 93 TYR CE2 C 117.681 0.000 3 770 210 93 TYR N N 118.644 0.042 1 771 211 94 PRO HA H 4.321 0.003 1 772 211 94 PRO HB2 H 2.570 0.006 1 773 211 94 PRO HB3 H 2.001 0.000 1 774 211 94 PRO HG2 H 1.809 0.000 1 775 211 94 PRO HG3 H 2.011 0.000 1 776 211 94 PRO HD2 H 3.175 0.000 1 777 211 94 PRO HD3 H 3.469 0.000 1 778 211 94 PRO C C 178.748 0.000 1 779 211 94 PRO CA C 65.039 0.031 1 780 211 94 PRO CB C 32.131 0.073 1 781 211 94 PRO CG C 27.523 0.007 1 782 211 94 PRO CD C 50.464 0.002 1 783 212 95 LYS H H 8.755 0.004 1 784 212 95 LYS HA H 4.656 0.003 1 785 212 95 LYS HB2 H 1.800 0.000 1 786 212 95 LYS HB3 H 2.057 0.006 1 787 212 95 LYS HG2 H 1.390 0.000 1 788 212 95 LYS HG3 H 1.432 0.016 1 789 212 95 LYS HD2 H 1.686 0.000 1 790 212 95 LYS HD3 H 1.686 0.000 1 791 212 95 LYS HE2 H 2.971 0.000 1 792 212 95 LYS HE3 H 2.971 0.000 1 793 212 95 LYS C C 177.343 0.000 1 794 212 95 LYS CA C 55.480 0.047 1 795 212 95 LYS CB C 31.843 0.046 1 796 212 95 LYS CG C 25.475 0.024 1 797 212 95 LYS CD C 29.089 0.003 1 798 212 95 LYS CE C 42.279 0.000 1 799 212 95 LYS N N 118.352 0.032 1 800 213 96 SER H H 7.986 0.007 1 801 213 96 SER C C 175.666 0.000 1 802 213 96 SER CA C 56.968 0.000 1 803 213 96 SER CB C 63.901 0.000 1 804 213 96 SER N N 118.489 0.039 1 805 214 97 PRO HA H 4.369 0.003 1 806 214 97 PRO HB2 H 2.409 0.003 1 807 214 97 PRO HB3 H 1.875 0.010 1 808 214 97 PRO HG2 H 2.049 0.002 1 809 214 97 PRO HG3 H 2.049 0.002 1 810 214 97 PRO HD2 H 3.860 0.001 1 811 214 97 PRO HD3 H 3.905 0.000 1 812 214 97 PRO C C 178.166 0.000 1 813 214 97 PRO CA C 65.247 0.024 1 814 214 97 PRO CB C 32.211 0.195 1 815 214 97 PRO CG C 27.703 0.153 1 816 214 97 PRO CD C 51.172 0.002 1 817 215 98 LYS H H 7.908 0.005 1 818 215 98 LYS HA H 4.159 0.003 1 819 215 98 LYS HB2 H 1.365 0.000 1 820 215 98 LYS HB3 H 1.406 0.000 1 821 215 98 LYS HG2 H 0.618 0.000 1 822 215 98 LYS HG3 H 0.618 0.000 1 823 215 98 LYS HD2 H 0.825 0.005 1 824 215 98 LYS HD3 H 1.110 0.004 1 825 215 98 LYS HE2 H 2.114 0.001 1 826 215 98 LYS HE3 H 2.246 0.000 1 827 215 98 LYS C C 176.813 0.000 1 828 215 98 LYS CA C 53.984 0.022 1 829 215 98 LYS CB C 30.978 0.029 1 830 215 98 LYS CG C 23.745 0.021 1 831 215 98 LYS CD C 26.579 0.035 1 832 215 98 LYS CE C 41.435 0.027 1 833 215 98 LYS N N 113.533 0.058 1 834 216 99 ALA H H 7.809 0.007 1 835 216 99 ALA HA H 3.655 0.004 1 836 216 99 ALA HB H 1.440 0.002 1 837 216 99 ALA C C 178.280 0.000 1 838 216 99 ALA CA C 56.576 0.015 1 839 216 99 ALA CB C 18.162 0.015 1 840 216 99 ALA N N 123.700 0.021 1 841 217 100 ALA H H 7.410 0.005 1 842 217 100 ALA HA H 3.263 0.003 1 843 217 100 ALA HB H 1.060 0.001 1 844 217 100 ALA C C 179.102 0.000 1 845 217 100 ALA CA C 55.403 0.033 1 846 217 100 ALA CB C 18.772 0.018 1 847 217 100 ALA N N 119.211 0.023 1 848 218 101 ASP H H 7.101 0.006 1 849 218 101 ASP HA H 4.187 0.007 1 850 218 101 ASP HB2 H 2.550 0.003 1 851 218 101 ASP HB3 H 2.315 0.003 1 852 218 101 ASP C C 178.084 0.000 1 853 218 101 ASP CA C 57.226 0.014 1 854 218 101 ASP CB C 41.464 0.059 1 855 218 101 ASP N N 116.393 0.029 1 856 219 102 ALA H H 8.460 0.005 1 857 219 102 ALA HA H 3.634 0.004 1 858 219 102 ALA HB H 1.725 0.001 1 859 219 102 ALA C C 177.694 0.000 1 860 219 102 ALA CA C 54.948 0.028 1 861 219 102 ALA CB C 19.104 0.034 1 862 219 102 ALA N N 121.700 0.026 1 863 220 103 MET H H 8.493 0.005 1 864 220 103 MET HA H 3.554 0.005 1 865 220 103 MET HB2 H 1.961 0.000 1 866 220 103 MET HB3 H 2.179 0.007 1 867 220 103 MET HG2 H 2.425 0.013 1 868 220 103 MET HG3 H 2.449 0.011 1 869 220 103 MET C C 177.342 0.000 1 870 220 103 MET CA C 59.900 0.027 1 871 220 103 MET CB C 32.803 0.201 1 872 220 103 MET CG C 33.447 0.000 1 873 220 103 MET N N 118.524 0.030 1 874 221 104 PHE H H 7.899 0.006 1 875 221 104 PHE HA H 4.107 0.001 1 876 221 104 PHE HB2 H 3.155 0.004 1 877 221 104 PHE HB3 H 3.155 0.004 1 878 221 104 PHE HD1 H 6.990 0.000 3 879 221 104 PHE HD2 H 6.990 0.000 3 880 221 104 PHE C C 176.544 0.000 1 881 221 104 PHE CA C 61.718 0.027 1 882 221 104 PHE CB C 38.491 0.046 1 883 221 104 PHE CD2 C 131.492 0.000 3 884 221 104 PHE N N 118.042 0.036 1 885 222 105 LYS H H 7.648 0.006 1 886 222 105 LYS HA H 3.069 0.004 1 887 222 105 LYS C C 178.317 0.000 1 888 222 105 LYS CA C 57.775 0.014 1 889 222 105 LYS CB C 30.429 0.027 1 890 222 105 LYS CG C 25.781 0.000 1 891 222 105 LYS CD C 27.692 0.000 1 892 222 105 LYS CE C 42.503 0.000 1 893 222 105 LYS N N 118.787 0.039 1 894 223 106 VAL H H 7.671 0.007 1 895 223 106 VAL HA H 3.400 0.005 1 896 223 106 VAL HB H 2.367 0.000 1 897 223 106 VAL HG1 H 0.884 0.013 2 898 223 106 VAL HG2 H 1.016 0.004 2 899 223 106 VAL C C 178.703 0.000 1 900 223 106 VAL CA C 67.912 0.016 1 901 223 106 VAL CB C 31.049 0.057 1 902 223 106 VAL CG1 C 21.004 0.048 2 903 223 106 VAL CG2 C 23.138 0.092 2 904 223 106 VAL N N 120.667 0.030 1 905 224 107 GLY H H 7.384 0.007 1 906 224 107 GLY HA2 H 3.265 0.010 1 907 224 107 GLY HA3 H 3.265 0.010 1 908 224 107 GLY C C 173.966 0.000 1 909 224 107 GLY CA C 47.660 0.019 1 910 224 107 GLY N N 108.806 0.059 1 911 225 108 VAL H H 8.074 0.004 1 912 225 108 VAL HA H 3.598 0.001 1 913 225 108 VAL HB H 1.720 0.000 1 914 225 108 VAL HG1 H 0.692 0.000 2 915 225 108 VAL HG2 H 0.129 0.000 2 916 225 108 VAL C C 178.447 0.000 1 917 225 108 VAL CA C 66.013 0.017 1 918 225 108 VAL CB C 31.591 0.045 1 919 225 108 VAL CG1 C 21.539 0.049 2 920 225 108 VAL CG2 C 23.629 0.011 2 921 225 108 VAL N N 124.579 0.014 1 922 226 109 ILE H H 8.056 0.008 1 923 226 109 ILE HA H 3.636 0.000 1 924 226 109 ILE HB H 1.963 0.000 1 925 226 109 ILE HG12 H 1.958 0.000 1 926 226 109 ILE HG13 H 2.032 0.000 1 927 226 109 ILE HG2 H 1.172 0.002 1 928 226 109 ILE HD1 H 0.951 0.001 1 929 226 109 ILE C C 178.488 0.000 1 930 226 109 ILE CA C 66.290 0.008 1 931 226 109 ILE CB C 38.264 0.026 1 932 226 109 ILE CG1 C 32.024 0.000 1 933 226 109 ILE CG2 C 15.459 0.012 1 934 226 109 ILE CD1 C 18.263 0.221 1 935 226 109 ILE N N 120.650 0.049 1 936 227 110 MET H H 7.681 0.010 1 937 227 110 MET HA H 4.030 0.003 1 938 227 110 MET HB2 H 2.092 0.004 1 939 227 110 MET HB3 H 1.911 0.001 1 940 227 110 MET HG2 H 2.631 0.008 1 941 227 110 MET HG3 H 2.631 0.008 1 942 227 110 MET HE H 2.079 0.000 1 943 227 110 MET C C 177.947 0.000 1 944 227 110 MET CA C 59.183 0.022 1 945 227 110 MET CB C 31.595 0.055 1 946 227 110 MET CG C 32.836 0.005 1 947 227 110 MET CE C 17.895 0.000 1 948 227 110 MET N N 118.681 0.066 1 949 228 111 GLN H H 8.752 0.005 1 950 228 111 GLN HA H 3.377 0.003 1 951 228 111 GLN HB2 H 1.769 0.004 1 952 228 111 GLN HB3 H 2.339 0.001 1 953 228 111 GLN HG2 H 2.199 0.000 1 954 228 111 GLN HG3 H 2.564 0.000 1 955 228 111 GLN C C 180.500 0.000 1 956 228 111 GLN CA C 60.219 0.022 1 957 228 111 GLN CB C 27.362 0.043 1 958 228 111 GLN CG C 33.736 0.002 1 959 228 111 GLN N N 122.890 0.025 1 960 229 112 ASP H H 9.571 0.005 1 961 229 112 ASP HA H 4.214 0.007 1 962 229 112 ASP HB2 H 3.091 0.004 1 963 229 112 ASP HB3 H 2.544 0.002 1 964 229 112 ASP C C 178.641 0.000 1 965 229 112 ASP CA C 57.165 0.041 1 966 229 112 ASP CB C 40.534 0.034 1 967 229 112 ASP N N 124.553 0.020 1 968 230 113 LYS H H 7.708 0.008 1 969 230 113 LYS HA H 4.223 0.003 1 970 230 113 LYS HB2 H 1.926 0.001 1 971 230 113 LYS HB3 H 1.985 0.001 1 972 230 113 LYS HG2 H 1.583 0.020 1 973 230 113 LYS HG3 H 1.631 0.019 1 974 230 113 LYS HE2 H 2.902 0.000 1 975 230 113 LYS HE3 H 2.902 0.000 1 976 230 113 LYS C C 176.796 0.000 1 977 230 113 LYS CA C 57.047 0.052 1 978 230 113 LYS CB C 32.749 0.042 1 979 230 113 LYS CG C 25.072 0.075 1 980 230 113 LYS CD C 29.683 0.000 1 981 230 113 LYS CE C 41.690 0.002 1 982 230 113 LYS N N 117.760 0.034 1 983 231 114 GLY H H 7.912 0.008 1 984 231 114 GLY HA2 H 4.354 0.003 1 985 231 114 GLY HA3 H 3.700 0.007 1 986 231 114 GLY C C 174.385 0.000 1 987 231 114 GLY CA C 45.017 0.034 1 988 231 114 GLY N N 107.924 0.086 1 989 232 115 ASP H H 8.215 0.007 1 990 232 115 ASP HA H 4.974 0.003 1 991 232 115 ASP HB2 H 2.851 0.001 1 992 232 115 ASP HB3 H 2.309 0.002 1 993 232 115 ASP C C 176.287 0.000 1 994 232 115 ASP CA C 52.227 0.027 1 995 232 115 ASP CB C 39.226 0.035 1 996 232 115 ASP N N 125.550 0.022 1 997 233 116 THR H H 7.753 0.006 1 998 233 116 THR HA H 3.433 0.001 1 999 233 116 THR HB H 4.084 0.004 1 1000 233 116 THR HG2 H 1.253 0.001 1 1001 233 116 THR C C 175.747 0.000 1 1002 233 116 THR CA C 66.733 0.020 1 1003 233 116 THR CB C 68.450 0.038 1 1004 233 116 THR CG2 C 22.893 0.115 1 1005 233 116 THR N N 116.318 0.027 1 1006 234 117 ALA H H 8.531 0.005 1 1007 234 117 ALA HA H 4.042 0.006 1 1008 234 117 ALA HB H 1.380 0.002 1 1009 234 117 ALA C C 181.351 0.000 1 1010 234 117 ALA CA C 55.456 0.026 1 1011 234 117 ALA CB C 17.946 0.028 1 1012 234 117 ALA N N 124.201 0.018 1 1013 235 118 LYS H H 7.648 0.004 1 1014 235 118 LYS HA H 3.912 0.005 1 1015 235 118 LYS HB2 H 1.560 0.004 1 1016 235 118 LYS HB3 H 1.560 0.004 1 1017 235 118 LYS HG2 H 1.781 0.000 1 1018 235 118 LYS HG3 H 1.781 0.000 1 1019 235 118 LYS HE2 H 2.874 0.022 1 1020 235 118 LYS HE3 H 2.874 0.022 1 1021 235 118 LYS C C 178.779 0.000 1 1022 235 118 LYS CA C 59.320 0.052 1 1023 235 118 LYS CB C 32.628 0.011 1 1024 235 118 LYS CG C 26.109 0.000 1 1025 235 118 LYS CD C 29.148 0.000 1 1026 235 118 LYS CE C 42.052 0.054 1 1027 235 118 LYS N N 120.047 0.028 1 1028 236 119 ALA H H 7.983 0.007 1 1029 236 119 ALA HA H 3.442 0.004 1 1030 236 119 ALA HB H 1.039 0.001 1 1031 236 119 ALA C C 177.326 0.000 1 1032 236 119 ALA CA C 55.297 0.052 1 1033 236 119 ALA CB C 18.379 0.021 1 1034 236 119 ALA N N 121.945 0.019 1 1035 237 120 LYS H H 8.151 0.005 1 1036 237 120 LYS HA H 3.728 0.003 1 1037 237 120 LYS HB2 H 1.830 0.003 1 1038 237 120 LYS HB3 H 1.830 0.003 1 1039 237 120 LYS HG2 H 1.269 0.003 1 1040 237 120 LYS HG3 H 1.543 0.000 1 1041 237 120 LYS HD2 H 1.605 0.044 1 1042 237 120 LYS HD3 H 1.636 0.000 1 1043 237 120 LYS HE2 H 2.978 0.000 1 1044 237 120 LYS HE3 H 2.978 0.000 1 1045 237 120 LYS C C 177.932 0.000 1 1046 237 120 LYS CA C 60.391 0.032 1 1047 237 120 LYS CB C 32.761 0.008 1 1048 237 120 LYS CG C 25.535 0.005 1 1049 237 120 LYS CD C 29.976 0.003 1 1050 237 120 LYS CE C 42.182 0.039 1 1051 237 120 LYS N N 115.723 0.011 1 1052 238 121 ALA H H 7.125 0.007 1 1053 238 121 ALA HA H 4.137 0.002 1 1054 238 121 ALA HB H 1.408 0.002 1 1055 238 121 ALA C C 180.953 0.000 1 1056 238 121 ALA CA C 54.834 0.044 1 1057 238 121 ALA CB C 17.909 0.032 1 1058 238 121 ALA N N 119.514 0.049 1 1059 239 122 VAL H H 7.763 0.008 1 1060 239 122 VAL HA H 3.551 0.003 1 1061 239 122 VAL HB H 1.805 0.011 1 1062 239 122 VAL HG1 H 0.733 0.004 2 1063 239 122 VAL HG2 H 0.840 0.004 2 1064 239 122 VAL C C 178.572 0.000 1 1065 239 122 VAL CA C 67.021 0.028 1 1066 239 122 VAL CB C 31.149 0.167 1 1067 239 122 VAL CG1 C 23.037 0.001 2 1068 239 122 VAL CG2 C 23.041 0.003 2 1069 239 122 VAL N N 121.265 0.032 1 1070 240 123 TYR H H 8.793 0.006 1 1071 240 123 TYR HA H 4.499 0.000 1 1072 240 123 TYR HB2 H 3.081 0.000 1 1073 240 123 TYR HB3 H 3.154 0.000 1 1074 240 123 TYR HD1 H 6.794 0.000 3 1075 240 123 TYR HD2 H 6.794 0.000 3 1076 240 123 TYR HE1 H 6.611 0.000 3 1077 240 123 TYR HE2 H 6.611 0.000 3 1078 240 123 TYR C C 178.661 0.000 1 1079 240 123 TYR CA C 58.643 0.072 1 1080 240 123 TYR CB C 36.755 0.041 1 1081 240 123 TYR CE2 C 118.148 0.000 3 1082 240 123 TYR N N 119.898 0.037 1 1083 241 124 GLN H H 8.329 0.006 1 1084 241 124 GLN HA H 3.930 0.005 1 1085 241 124 GLN HB2 H 2.268 0.005 1 1086 241 124 GLN HB3 H 1.982 0.002 1 1087 241 124 GLN HG2 H 2.653 0.003 1 1088 241 124 GLN HG3 H 2.653 0.003 1 1089 241 124 GLN C C 179.219 0.000 1 1090 241 124 GLN CA C 59.265 0.040 1 1091 241 124 GLN CB C 28.384 0.016 1 1092 241 124 GLN CG C 34.796 0.031 1 1093 241 124 GLN N N 115.992 0.028 1 1094 242 125 GLN H H 7.901 0.006 1 1095 242 125 GLN HA H 4.129 0.002 1 1096 242 125 GLN HB2 H 2.359 0.004 1 1097 242 125 GLN HB3 H 2.131 0.004 1 1098 242 125 GLN HG2 H 2.485 0.010 1 1099 242 125 GLN HG3 H 2.485 0.010 1 1100 242 125 GLN C C 177.921 0.000 1 1101 242 125 GLN CA C 58.939 0.042 1 1102 242 125 GLN CB C 29.009 0.017 1 1103 242 125 GLN CG C 34.597 0.016 1 1104 242 125 GLN N N 121.629 0.022 1 1105 243 126 VAL H H 8.686 0.005 1 1106 243 126 VAL HA H 3.887 0.002 1 1107 243 126 VAL HB H 2.274 0.001 1 1108 243 126 VAL HG1 H 0.873 0.007 2 1109 243 126 VAL HG2 H 1.169 0.004 2 1110 243 126 VAL C C 177.778 0.000 1 1111 243 126 VAL CA C 66.799 0.030 1 1112 243 126 VAL CB C 31.833 0.062 1 1113 243 126 VAL CG1 C 21.859 0.009 2 1114 243 126 VAL CG2 C 22.645 0.175 2 1115 243 126 VAL N N 122.484 0.019 1 1116 244 127 ILE H H 7.293 0.008 1 1117 244 127 ILE HA H 3.441 0.003 1 1118 244 127 ILE HB H 1.713 0.003 1 1119 244 127 ILE HG12 H 1.051 0.001 1 1120 244 127 ILE HG13 H 1.051 0.001 1 1121 244 127 ILE HG2 H 0.861 0.002 1 1122 244 127 ILE HD1 H 0.676 0.001 1 1123 244 127 ILE C C 177.215 0.000 1 1124 244 127 ILE CA C 65.131 0.019 1 1125 244 127 ILE CB C 39.141 0.045 1 1126 244 127 ILE CG1 C 29.991 0.002 1 1127 244 127 ILE CG2 C 17.486 0.037 1 1128 244 127 ILE CD1 C 15.003 0.043 1 1129 244 127 ILE N N 118.272 0.043 1 1130 245 128 SER H H 7.618 0.006 1 1131 245 128 SER HA H 4.130 0.001 1 1132 245 128 SER HB2 H 3.833 0.000 1 1133 245 128 SER HB3 H 3.833 0.000 1 1134 245 128 SER C C 176.573 0.000 1 1135 245 128 SER CA C 60.652 0.013 1 1136 245 128 SER CB C 63.686 0.011 1 1137 245 128 SER N N 112.290 0.059 1 1138 246 129 LYS H H 8.536 0.004 1 1139 246 129 LYS HA H 3.914 0.009 1 1140 246 129 LYS HB2 H 1.073 0.003 1 1141 246 129 LYS HB3 H 1.544 0.002 1 1142 246 129 LYS HG2 H 0.926 0.000 1 1143 246 129 LYS HG3 H 1.196 0.000 1 1144 246 129 LYS HD2 H 1.411 0.001 1 1145 246 129 LYS HD3 H 1.411 0.001 1 1146 246 129 LYS HE2 H 2.834 0.000 1 1147 246 129 LYS HE3 H 2.834 0.000 1 1148 246 129 LYS C C 176.593 0.000 1 1149 246 129 LYS CA C 57.829 0.155 1 1150 246 129 LYS CB C 33.926 0.044 1 1151 246 129 LYS CG C 25.580 0.006 1 1152 246 129 LYS CD C 29.088 0.062 1 1153 246 129 LYS CE C 42.079 0.001 1 1154 246 129 LYS N N 119.828 0.029 1 1155 247 130 TYR H H 8.199 0.006 1 1156 247 130 TYR HA H 5.027 0.002 1 1157 247 130 TYR HB2 H 2.845 0.000 1 1158 247 130 TYR HB3 H 3.081 0.000 1 1159 247 130 TYR HD1 H 7.150 0.000 3 1160 247 130 TYR HD2 H 7.150 0.000 3 1161 247 130 TYR HE1 H 6.848 0.000 3 1162 247 130 TYR HE2 H 6.848 0.000 3 1163 247 130 TYR C C 172.667 0.000 1 1164 247 130 TYR CA C 54.812 0.026 1 1165 247 130 TYR CB C 39.160 0.001 1 1166 247 130 TYR CD2 C 134.295 0.000 3 1167 247 130 TYR CE2 C 117.885 0.000 3 1168 247 130 TYR N N 117.611 0.040 1 1169 248 131 PRO HA H 4.331 0.002 1 1170 248 131 PRO HB2 H 2.316 0.000 1 1171 248 131 PRO HB3 H 1.884 0.003 1 1172 248 131 PRO C C 179.453 0.000 1 1173 248 131 PRO CA C 64.055 0.032 1 1174 248 131 PRO CB C 31.249 0.020 1 1175 248 131 PRO CG C 27.663 0.000 1 1176 248 131 PRO CD C 50.461 0.000 1 1177 249 132 GLY H H 9.019 0.006 1 1178 249 132 GLY HA2 H 4.052 0.004 1 1179 249 132 GLY HA3 H 3.690 0.000 1 1180 249 132 GLY C C 174.526 0.000 1 1181 249 132 GLY CA C 45.808 0.082 1 1182 249 132 GLY N N 109.708 0.049 1 1183 250 133 THR H H 7.188 0.006 1 1184 250 133 THR HA H 5.554 0.000 1 1185 250 133 THR C C 175.471 0.000 1 1186 250 133 THR CA C 60.753 0.000 1 1187 250 133 THR CB C 72.672 0.000 1 1188 250 133 THR N N 109.138 0.030 1 1189 251 134 ASP HA H 4.268 0.001 1 1190 251 134 ASP HB2 H 2.495 0.001 1 1191 251 134 ASP HB3 H 2.600 0.001 1 1192 251 134 ASP C C 179.306 0.000 1 1193 251 134 ASP CA C 57.910 0.019 1 1194 251 134 ASP CB C 40.313 0.021 1 1195 252 135 GLY H H 8.741 0.003 1 1196 252 135 GLY HA2 H 3.295 0.005 1 1197 252 135 GLY HA3 H 3.059 0.004 1 1198 252 135 GLY C C 174.583 0.000 1 1199 252 135 GLY CA C 47.152 0.042 1 1200 252 135 GLY N N 107.657 0.056 1 1201 253 136 ALA H H 7.666 0.005 1 1202 253 136 ALA HA H 3.772 0.001 1 1203 253 136 ALA HB H 1.492 0.004 1 1204 253 136 ALA C C 180.200 0.000 1 1205 253 136 ALA CA C 55.379 0.103 1 1206 253 136 ALA CB C 19.211 0.006 1 1207 253 136 ALA N N 124.014 0.015 1 1208 254 137 LYS H H 8.039 0.005 1 1209 254 137 LYS HA H 3.825 0.002 1 1210 254 137 LYS HB2 H 1.774 0.000 1 1211 254 137 LYS HB3 H 1.844 0.001 1 1212 254 137 LYS HG2 H 1.236 0.001 1 1213 254 137 LYS HG3 H 1.438 0.001 1 1214 254 137 LYS HD2 H 1.575 0.000 1 1215 254 137 LYS HD3 H 1.575 0.000 1 1216 254 137 LYS HE2 H 2.756 0.000 1 1217 254 137 LYS HE3 H 2.799 0.001 1 1218 254 137 LYS C C 180.211 0.000 1 1219 254 137 LYS CA C 59.850 0.028 1 1220 254 137 LYS CB C 32.212 0.057 1 1221 254 137 LYS CG C 25.454 0.044 1 1222 254 137 LYS CD C 29.396 0.000 1 1223 254 137 LYS CE C 42.223 0.003 1 1224 254 137 LYS N N 121.845 0.038 1 1225 255 138 GLN H H 8.109 0.005 1 1226 255 138 GLN C C 178.741 0.000 1 1227 255 138 GLN CA C 58.230 0.040 1 1228 255 138 GLN CB C 26.705 0.196 1 1229 255 138 GLN CG C 33.561 0.000 1 1230 255 138 GLN N N 119.777 0.038 1 1231 256 139 ALA H H 8.131 0.004 1 1232 256 139 ALA HA H 3.453 0.006 1 1233 256 139 ALA HB H 1.544 0.001 1 1234 256 139 ALA C C 178.552 0.000 1 1235 256 139 ALA CA C 55.185 0.021 1 1236 256 139 ALA CB C 18.805 0.025 1 1237 256 139 ALA N N 124.138 0.073 1 1238 257 140 GLN H H 8.097 0.006 1 1239 257 140 GLN HA H 3.748 0.000 1 1240 257 140 GLN HB2 H 2.028 0.000 1 1241 257 140 GLN HB3 H 2.028 0.000 1 1242 257 140 GLN HG2 H 2.183 0.000 1 1243 257 140 GLN HG3 H 2.260 0.000 1 1244 257 140 GLN C C 177.616 0.000 1 1245 257 140 GLN CA C 58.315 0.036 1 1246 257 140 GLN CB C 28.875 0.017 1 1247 257 140 GLN CG C 33.847 0.005 1 1248 257 140 GLN N N 118.207 0.036 1 1249 258 141 LYS H H 7.344 0.006 1 1250 258 141 LYS HA H 3.907 0.010 1 1251 258 141 LYS HB2 H 1.781 0.000 1 1252 258 141 LYS HB3 H 1.781 0.000 1 1253 258 141 LYS HG2 H 1.293 0.000 1 1254 258 141 LYS HG3 H 1.488 0.000 1 1255 258 141 LYS HE2 H 2.842 0.000 1 1256 258 141 LYS HE3 H 2.842 0.000 1 1257 258 141 LYS C C 180.176 0.000 1 1258 258 141 LYS CA C 59.710 0.077 1 1259 258 141 LYS CB C 32.196 0.015 1 1260 258 141 LYS CG C 25.416 0.003 1 1261 258 141 LYS CD C 29.431 0.000 1 1262 258 141 LYS CE C 42.078 0.000 1 1263 258 141 LYS N N 119.213 0.040 1 1264 259 142 ARG H H 7.476 0.007 1 1265 259 142 ARG HA H 3.931 0.003 1 1266 259 142 ARG HB2 H 1.524 0.000 1 1267 259 142 ARG HB3 H 1.294 0.000 1 1268 259 142 ARG HD2 H 3.156 0.020 1 1269 259 142 ARG HD3 H 3.176 0.000 1 1270 259 142 ARG C C 179.944 0.000 1 1271 259 142 ARG CA C 58.190 0.134 1 1272 259 142 ARG CB C 30.220 0.061 1 1273 259 142 ARG CD C 43.139 0.169 1 1274 259 142 ARG N N 117.857 0.038 1 1275 260 143 LEU H H 8.190 0.006 1 1276 260 143 LEU HA H 3.997 0.000 1 1277 260 143 LEU HB2 H 1.488 0.000 1 1278 260 143 LEU HB3 H 1.488 0.000 1 1279 260 143 LEU HD1 H 0.820 0.000 2 1280 260 143 LEU HD2 H 0.820 0.000 2 1281 260 143 LEU C C 179.724 0.000 1 1282 260 143 LEU CA C 58.015 0.046 1 1283 260 143 LEU CB C 42.120 0.049 1 1284 260 143 LEU N N 120.821 0.040 1 1285 261 144 ASN H H 7.994 0.002 1 1286 261 144 ASN HA H 4.435 0.002 1 1287 261 144 ASN HB2 H 2.839 0.015 1 1288 261 144 ASN HB3 H 2.849 0.007 1 1289 261 144 ASN C C 175.589 0.000 1 1290 261 144 ASN CA C 54.562 0.028 1 1291 261 144 ASN CB C 38.063 0.017 1 1292 261 144 ASN N N 117.052 0.058 1 1293 262 145 ALA H H 7.281 0.007 1 1294 262 145 ALA HA H 4.543 0.001 1 1295 262 145 ALA HB H 1.411 0.001 1 1296 262 145 ALA C C 176.672 0.000 1 1297 262 145 ALA CA C 51.598 0.019 1 1298 262 145 ALA CB C 19.880 0.026 1 1299 262 145 ALA N N 121.791 0.031 1 1300 263 146 MET H H 7.305 0.006 1 1301 263 146 MET HA H 4.157 0.003 1 1302 263 146 MET HB2 H 1.984 0.001 1 1303 263 146 MET HB3 H 2.191 0.001 1 1304 263 146 MET HG2 H 2.471 0.000 1 1305 263 146 MET HG3 H 2.895 0.001 1 1306 263 146 MET C C 180.531 0.000 1 1307 263 146 MET CA C 58.289 0.043 1 1308 263 146 MET CB C 35.193 0.025 1 1309 263 146 MET CG C 33.249 0.002 1 1310 263 146 MET N N 125.818 0.024 1 stop_ save_