data_34255 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the UB2H domain of E.coli PBP1B in complex with LpoB ; _BMRB_accession_number 34255 _BMRB_flat_file_name bmr34255.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. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 363 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-26 update author 'update entry citation, etc.' 2019-03-14 original author 'original release' stop_ _Original_release_date 2019-03-13 save_ ############################# # Citation for this entry # ############################# save_citation_2 _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 A. J.F. . 2 Maya-Martinez R. . . 3 Ayala I. . . 4 Bougault C. M. . 5 Banzhaf M. . . 6 Breukink E. . . 7 Vollmer W. . . 8 Simorre J. P. . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_volume 110 _Journal_issue 3 _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_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Structural Insights into Inhibition of Escherichia coli Penicillin-binding Protein 1B. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27899450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 King D. T. . 2 Wasney G. A. . 3 Nosella M. . . 4 Fong A. . . 5 Strynadka N. C. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full . _Journal_volume 292 _Journal_issue . _Journal_CSD 0071 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 979 _Page_last 993 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Penicillin-binding protein 1B (E.C.2.4.1.129,3.4.16.4)' _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 13183.969 _Mol_thiol_state 'not present' _Details 'UB2H is a domain of E. coli of PBP1B (residues 108-200)' ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MGRMVNLEPDMTISKNEMVK LLEATQYRQVSKMTRPGEFT VQANSIEMIRRPFDFPDSKE GQVRARLTFDGDHLATIVNM ENNRQFGFFRLDPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 87 MET 2 88 GLY 3 89 SER 4 90 SER 5 91 HIS 6 92 HIS 7 93 HIS 8 94 HIS 9 95 HIS 10 96 HIS 11 97 SER 12 98 SER 13 99 GLY 14 100 LEU 15 101 VAL 16 102 PRO 17 103 ARG 18 104 GLY 19 105 SER 20 106 HIS 21 107 MET 22 108 GLY 23 109 ARG 24 110 MET 25 111 VAL 26 112 ASN 27 113 LEU 28 114 GLU 29 115 PRO 30 116 ASP 31 117 MET 32 118 THR 33 119 ILE 34 120 SER 35 121 LYS 36 122 ASN 37 123 GLU 38 124 MET 39 125 VAL 40 126 LYS 41 127 LEU 42 128 LEU 43 129 GLU 44 130 ALA 45 131 THR 46 132 GLN 47 133 TYR 48 134 ARG 49 135 GLN 50 136 VAL 51 137 SER 52 138 LYS 53 139 MET 54 140 THR 55 141 ARG 56 142 PRO 57 143 GLY 58 144 GLU 59 145 PHE 60 146 THR 61 147 VAL 62 148 GLN 63 149 ALA 64 150 ASN 65 151 SER 66 152 ILE 67 153 GLU 68 154 MET 69 155 ILE 70 156 ARG 71 157 ARG 72 158 PRO 73 159 PHE 74 160 ASP 75 161 PHE 76 162 PRO 77 163 ASP 78 164 SER 79 165 LYS 80 166 GLU 81 167 GLY 82 168 GLN 83 169 VAL 84 170 ARG 85 171 ALA 86 172 ARG 87 173 LEU 88 174 THR 89 175 PHE 90 176 ASP 91 177 GLY 92 178 ASP 93 179 HIS 94 180 LEU 95 181 ALA 96 182 THR 97 183 ILE 98 184 VAL 99 185 ASN 100 186 MET 101 187 GLU 102 188 ASN 103 189 ASN 104 190 ARG 105 191 GLN 106 192 PHE 107 193 GLY 108 194 PHE 109 195 PHE 110 196 ARG 111 197 LEU 112 198 ASP 113 199 PRO 114 200 ARG 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 'mrcB, pbpF, ponB, b0149, JW0145' 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 pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '400 uM [U-13C; U-15N] UB2H domain, 480 uM None LpoB, 90% H2O and 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM '[U-13C; U-15N]' LpoB 480 uM 'natural abundance' Tris.HCl 10 mM 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '450 uM [U-15N] UB2H, 540 uM None LpoB, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling LpoB 540 uM 'natural abundance' $entity_1 450 uM [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 US2 _Field_strength 950 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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' 210 5 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 1 108 22 GLY C C 174.212 0.000 . 2 108 22 GLY CA C 45.432 0.000 . 3 109 23 ARG H H 8.017 0.024 . 4 109 23 ARG C C 176.076 0.000 . 5 109 23 ARG CA C 56.762 0.000 . 6 109 23 ARG CB C 30.281 0.000 . 7 109 23 ARG CG C 27.199 0.000 . 8 109 23 ARG CD C 43.594 0.000 . 9 109 23 ARG N N 120.287 0.054 . 10 110 24 MET H H 8.099 0.012 . 11 110 24 MET HA H 4.420 0.005 . 12 110 24 MET HB2 H 1.881 0.008 . 13 110 24 MET HB3 H 1.881 0.008 . 14 110 24 MET HG2 H 2.351 0.007 . 15 110 24 MET HG3 H 2.358 0.017 . 16 110 24 MET C C 175.807 0.000 . 17 110 24 MET CA C 55.442 0.113 . 18 110 24 MET CB C 33.066 0.092 . 19 110 24 MET N N 120.847 0.037 . 20 111 25 VAL H H 8.246 0.009 . 21 111 25 VAL HA H 4.048 0.005 . 22 111 25 VAL HB H 1.897 0.006 . 23 111 25 VAL HG1 H 0.765 0.014 . 24 111 25 VAL HG2 H 0.769 0.013 . 25 111 25 VAL CA C 61.877 0.066 . 26 111 25 VAL CB C 33.362 0.078 . 27 111 25 VAL N N 122.870 0.144 . 28 113 27 LEU HB2 H 1.578 0.006 . 29 113 27 LEU HB3 H 1.578 0.006 . 30 113 27 LEU HD1 H 0.645 0.039 . 31 113 27 LEU HD2 H 0.652 0.042 . 32 113 27 LEU C C 175.739 0.000 . 33 113 27 LEU CA C 53.832 0.046 . 34 113 27 LEU CB C 43.752 0.123 . 35 113 27 LEU CG C 26.932 0.000 . 36 113 27 LEU CD1 C 24.569 1.538 . 37 113 27 LEU CD2 C 23.051 0.803 . 38 114 28 GLU H H 7.319 0.007 . 39 114 28 GLU HA H 4.617 0.015 . 40 114 28 GLU HB2 H 2.007 0.159 . 41 114 28 GLU HB3 H 1.985 0.164 . 42 114 28 GLU CA C 53.384 0.122 . 43 114 28 GLU CB C 32.890 0.104 . 44 114 28 GLU N N 118.289 0.149 . 45 116 30 ASP C C 176.118 0.000 . 46 116 30 ASP CA C 56.837 0.012 . 47 116 30 ASP CB C 39.474 0.052 . 48 117 31 MET H H 7.512 0.013 . 49 117 31 MET HA H 4.359 0.005 . 50 117 31 MET HB2 H 2.169 0.067 . 51 117 31 MET HB3 H 2.023 0.046 . 52 117 31 MET HG2 H 2.543 0.009 . 53 117 31 MET HG3 H 2.622 0.007 . 54 117 31 MET C C 176.421 0.000 . 55 117 31 MET CA C 56.859 0.073 . 56 117 31 MET CB C 34.491 0.097 . 57 117 31 MET CG C 32.371 0.065 . 58 117 31 MET N N 119.806 0.080 . 59 118 32 THR H H 8.793 0.008 . 60 118 32 THR HA H 4.254 0.007 . 61 118 32 THR HB H 4.197 0.005 . 62 118 32 THR HG2 H 1.136 0.006 . 63 118 32 THR C C 174.049 0.000 . 64 118 32 THR CA C 61.884 0.100 . 65 118 32 THR CB C 67.736 0.061 . 66 118 32 THR CG2 C 21.931 0.058 . 67 118 32 THR N N 121.069 0.057 . 68 119 33 ILE H H 7.807 0.010 . 69 119 33 ILE HA H 4.298 0.013 . 70 119 33 ILE HB H 1.841 0.006 . 71 119 33 ILE HG12 H 1.531 0.076 . 72 119 33 ILE HG13 H 1.237 0.057 . 73 119 33 ILE HG2 H 0.878 0.007 . 74 119 33 ILE HD1 H 0.722 0.008 . 75 119 33 ILE C C 171.918 0.000 . 76 119 33 ILE CA C 61.017 0.072 . 77 119 33 ILE CB C 40.175 0.057 . 78 119 33 ILE CG1 C 29.145 0.086 . 79 119 33 ILE CG2 C 16.841 0.091 . 80 119 33 ILE CD1 C 14.105 0.104 . 81 119 33 ILE N N 129.083 0.089 . 82 120 34 SER H H 8.031 0.015 . 83 120 34 SER HA H 4.303 0.000 . 84 120 34 SER C C 175.010 0.000 . 85 120 34 SER CA C 56.250 0.087 . 86 120 34 SER CB C 66.448 0.034 . 87 120 34 SER N N 119.949 0.149 . 88 121 35 LYS H H 8.488 0.006 . 89 121 35 LYS HA H 4.434 0.000 . 90 121 35 LYS HB2 H 2.153 0.006 . 91 121 35 LYS HB3 H 2.165 0.017 . 92 121 35 LYS HG2 H 1.057 0.008 . 93 121 35 LYS HG3 H 1.056 0.009 . 94 121 35 LYS C C 178.687 0.000 . 95 121 35 LYS CA C 59.593 0.020 . 96 121 35 LYS CB C 31.765 0.072 . 97 121 35 LYS CG C 23.604 0.121 . 98 121 35 LYS CD C 28.095 0.000 . 99 121 35 LYS CE C 41.613 0.000 . 100 121 35 LYS N N 123.726 0.047 . 101 122 36 ASN H H 8.218 0.005 . 102 122 36 ASN HA H 4.179 0.005 . 103 122 36 ASN HB2 H 2.590 0.007 . 104 122 36 ASN HB3 H 2.590 0.007 . 105 122 36 ASN C C 179.380 0.000 . 106 122 36 ASN CA C 55.965 0.080 . 107 122 36 ASN CB C 37.679 0.053 . 108 122 36 ASN N N 115.096 0.048 . 109 123 37 GLU H H 7.556 0.009 . 110 123 37 GLU HA H 3.840 0.008 . 111 123 37 GLU HB2 H 2.175 0.013 . 112 123 37 GLU HB3 H 1.858 0.013 . 113 123 37 GLU HG2 H 2.238 0.003 . 114 123 37 GLU HG3 H 2.238 0.003 . 115 123 37 GLU C C 179.840 0.000 . 116 123 37 GLU CA C 58.913 0.109 . 117 123 37 GLU CB C 29.920 0.103 . 118 123 37 GLU CG C 36.986 0.107 . 119 123 37 GLU N N 121.042 0.030 . 120 124 38 MET H H 8.496 0.009 . 121 124 38 MET HA H 4.307 0.008 . 122 124 38 MET HB2 H 2.572 0.011 . 123 124 38 MET HB3 H 2.572 0.011 . 124 124 38 MET CA C 56.764 0.096 . 125 124 38 MET CB C 30.675 0.001 . 126 124 38 MET N N 122.962 0.085 . 127 125 39 VAL HA H 3.097 0.007 . 128 125 39 VAL HB H 2.158 0.004 . 129 125 39 VAL HG1 H 1.012 0.016 . 130 125 39 VAL HG2 H 1.012 0.016 . 131 125 39 VAL C C 177.782 0.000 . 132 125 39 VAL CA C 67.583 0.053 . 133 125 39 VAL CB C 31.624 0.038 . 134 125 39 VAL CG1 C 21.151 0.077 . 135 125 39 VAL CG2 C 21.460 0.852 . 136 126 40 LYS H H 7.020 0.008 . 137 126 40 LYS HA H 4.075 0.006 . 138 126 40 LYS HB2 H 1.845 0.014 . 139 126 40 LYS HB3 H 1.845 0.014 . 140 126 40 LYS HG2 H 1.508 0.046 . 141 126 40 LYS HG3 H 1.503 0.047 . 142 126 40 LYS HD2 H 1.606 0.004 . 143 126 40 LYS HD3 H 1.647 0.002 . 144 126 40 LYS HE2 H 2.902 0.006 . 145 126 40 LYS HE3 H 2.902 0.006 . 146 126 40 LYS C C 180.219 0.000 . 147 126 40 LYS CA C 58.787 0.104 . 148 126 40 LYS CB C 31.962 0.066 . 149 126 40 LYS CG C 24.920 0.063 . 150 126 40 LYS CD C 28.751 0.110 . 151 126 40 LYS CE C 42.145 0.063 . 152 126 40 LYS N N 116.777 0.042 . 153 127 41 LEU H H 7.967 0.006 . 154 127 41 LEU HA H 4.068 0.013 . 155 127 41 LEU HB2 H 1.755 0.053 . 156 127 41 LEU HB3 H 1.583 0.055 . 157 127 41 LEU HG H 1.406 0.008 . 158 127 41 LEU HD1 H 0.760 0.034 . 159 127 41 LEU HD2 H 0.758 0.034 . 160 127 41 LEU C C 180.322 0.000 . 161 127 41 LEU CA C 58.062 0.130 . 162 127 41 LEU CB C 41.870 0.068 . 163 127 41 LEU CG C 27.168 0.056 . 164 127 41 LEU CD1 C 24.694 0.204 . 165 127 41 LEU CD2 C 23.976 0.172 . 166 127 41 LEU N N 123.713 0.028 . 167 128 42 LEU H H 8.500 0.008 . 168 128 42 LEU HA H 3.649 0.008 . 169 128 42 LEU HB2 H 1.163 0.006 . 170 128 42 LEU HB3 H 1.174 0.034 . 171 128 42 LEU HG H 0.529 0.015 . 172 128 42 LEU HD1 H -0.083 0.034 . 173 128 42 LEU HD2 H -0.260 0.027 . 174 128 42 LEU C C 180.841 0.000 . 175 128 42 LEU CA C 57.889 0.100 . 176 128 42 LEU CB C 40.305 0.035 . 177 128 42 LEU CG C 26.353 0.016 . 178 128 42 LEU CD1 C 24.871 0.642 . 179 128 42 LEU CD2 C 22.999 0.662 . 180 128 42 LEU N N 122.353 0.038 . 181 129 43 GLU H H 8.564 0.011 . 182 129 43 GLU HA H 4.558 0.006 . 183 129 43 GLU HB2 H 2.064 0.009 . 184 129 43 GLU HB3 H 2.245 0.004 . 185 129 43 GLU HG2 H 2.432 0.006 . 186 129 43 GLU HG3 H 2.886 0.009 . 187 129 43 GLU C C 181.772 0.000 . 188 129 43 GLU CA C 59.654 0.103 . 189 129 43 GLU CB C 29.288 0.072 . 190 129 43 GLU CG C 37.410 0.057 . 191 129 43 GLU N N 121.192 0.042 . 192 130 44 ALA H H 8.287 0.006 . 193 130 44 ALA HA H 4.315 0.004 . 194 130 44 ALA HB H 1.567 0.006 . 195 130 44 ALA C C 179.098 0.000 . 196 130 44 ALA CA C 54.276 0.094 . 197 130 44 ALA CB C 18.241 0.081 . 198 130 44 ALA N N 123.385 0.047 . 199 131 45 THR H H 7.696 0.007 . 200 131 45 THR HA H 4.436 0.009 . 201 131 45 THR HB H 4.395 0.008 . 202 131 45 THR HG2 H 1.324 0.009 . 203 131 45 THR C C 173.604 0.000 . 204 131 45 THR CA C 61.001 0.055 . 205 131 45 THR CB C 68.548 0.109 . 206 131 45 THR CG2 C 23.188 0.089 . 207 131 45 THR N N 112.598 0.139 . 208 132 46 GLN H H 7.900 0.007 . 209 132 46 GLN HA H 3.893 0.004 . 210 132 46 GLN HB2 H 2.252 0.003 . 211 132 46 GLN HB3 H 2.252 0.003 . 212 132 46 GLN C C 176.586 0.000 . 213 132 46 GLN CA C 57.763 0.063 . 214 132 46 GLN CB C 24.784 0.055 . 215 132 46 GLN CG C 34.739 0.000 . 216 132 46 GLN N N 111.764 0.028 . 217 133 47 TYR H H 8.464 0.007 . 218 133 47 TYR HA H 4.727 0.016 . 219 133 47 TYR HB2 H 2.888 0.010 . 220 133 47 TYR HB3 H 2.888 0.010 . 221 133 47 TYR HD1 H 6.959 0.018 . 222 133 47 TYR HD2 H 6.959 0.018 . 223 133 47 TYR HE1 H 7.069 0.000 . 224 133 47 TYR HE2 H 7.069 0.000 . 225 133 47 TYR C C 176.269 0.000 . 226 133 47 TYR CA C 59.014 0.068 . 227 133 47 TYR CB C 40.221 0.026 . 228 133 47 TYR CD1 C 132.404 0.000 . 229 133 47 TYR CD2 C 132.404 0.000 . 230 133 47 TYR CE1 C 117.823 0.000 . 231 133 47 TYR CE2 C 117.823 0.000 . 232 133 47 TYR N N 120.065 0.043 . 233 134 48 ARG H H 8.795 0.010 . 234 134 48 ARG HA H 4.717 0.010 . 235 134 48 ARG HB2 H 1.680 0.006 . 236 134 48 ARG HB3 H 1.681 0.006 . 237 134 48 ARG HG2 H 1.560 0.005 . 238 134 48 ARG HG3 H 1.548 0.030 . 239 134 48 ARG HD2 H 3.145 0.006 . 240 134 48 ARG HD3 H 3.145 0.006 . 241 134 48 ARG C C 175.521 0.000 . 242 134 48 ARG CA C 54.581 0.052 . 243 134 48 ARG CB C 33.553 0.116 . 244 134 48 ARG CG C 27.282 0.117 . 245 134 48 ARG CD C 43.384 0.005 . 246 134 48 ARG N N 121.338 0.064 . 247 135 49 GLN H H 8.726 0.008 . 248 135 49 GLN HA H 3.304 0.005 . 249 135 49 GLN HB2 H 1.504 0.020 . 250 135 49 GLN HB3 H 1.504 0.020 . 251 135 49 GLN HG2 H 1.661 0.006 . 252 135 49 GLN HG3 H 1.922 0.007 . 253 135 49 GLN C C 176.686 0.000 . 254 135 49 GLN CA C 55.026 0.071 . 255 135 49 GLN CB C 27.322 0.199 . 256 135 49 GLN CG C 33.918 0.122 . 257 135 49 GLN N N 127.463 0.039 . 258 136 50 VAL H H 8.696 0.006 . 259 136 50 VAL HA H 4.704 0.007 . 260 136 50 VAL HB H 2.201 0.011 . 261 136 50 VAL HG1 H 0.796 0.008 . 262 136 50 VAL HG2 H 0.514 0.011 . 263 136 50 VAL CA C 58.921 0.051 . 264 136 50 VAL CB C 36.366 0.058 . 265 136 50 VAL CG1 C 18.767 0.119 . 266 136 50 VAL CG2 C 21.747 0.073 . 267 136 50 VAL N N 121.479 0.054 . 268 137 51 SER HA H 4.402 0.005 . 269 137 51 SER HB2 H 3.827 0.008 . 270 137 51 SER HB3 H 3.827 0.008 . 271 137 51 SER C C 175.347 0.000 . 272 137 51 SER CA C 59.987 0.085 . 273 137 51 SER CB C 63.355 0.148 . 274 138 52 LYS H H 7.334 0.008 . 275 138 52 LYS HA H 4.408 0.005 . 276 138 52 LYS HB2 H 1.588 0.008 . 277 138 52 LYS HB3 H 1.588 0.008 . 278 138 52 LYS HG2 H 1.169 0.108 . 279 138 52 LYS HG3 H 1.161 0.107 . 280 138 52 LYS HE2 H 2.862 0.002 . 281 138 52 LYS HE3 H 2.862 0.002 . 282 138 52 LYS C C 174.769 0.000 . 283 138 52 LYS CA C 55.420 0.073 . 284 138 52 LYS CB C 34.389 0.075 . 285 138 52 LYS CG C 24.471 0.074 . 286 138 52 LYS CD C 29.339 0.000 . 287 138 52 LYS CE C 42.130 0.074 . 288 138 52 LYS N N 122.340 0.041 . 289 139 53 MET H H 8.793 0.005 . 290 139 53 MET HA H 4.513 0.010 . 291 139 53 MET HB2 H 1.670 0.006 . 292 139 53 MET HB3 H 1.966 0.012 . 293 139 53 MET HG2 H 2.345 0.078 . 294 139 53 MET HG3 H 2.348 0.079 . 295 139 53 MET C C 176.380 0.000 . 296 139 53 MET CA C 55.834 0.123 . 297 139 53 MET CB C 34.102 0.112 . 298 139 53 MET CG C 31.429 0.041 . 299 139 53 MET N N 126.742 0.038 . 300 140 54 THR H H 9.719 0.007 . 301 140 54 THR HA H 4.446 0.003 . 302 140 54 THR HB H 4.186 0.004 . 303 140 54 THR HG2 H 1.051 0.005 . 304 140 54 THR C C 174.292 0.000 . 305 140 54 THR CA C 62.135 0.060 . 306 140 54 THR CB C 72.131 0.077 . 307 140 54 THR CG2 C 21.577 0.126 . 308 140 54 THR N N 115.641 0.041 . 309 141 55 ARG H H 7.943 0.008 . 310 141 55 ARG HA H 4.927 0.011 . 311 141 55 ARG HB2 H 1.777 0.010 . 312 141 55 ARG HB3 H 1.777 0.010 . 313 141 55 ARG HG2 H 1.532 0.008 . 314 141 55 ARG HG3 H 1.532 0.008 . 315 141 55 ARG HD2 H 3.082 0.006 . 316 141 55 ARG HD3 H 3.082 0.006 . 317 141 55 ARG CA C 53.179 0.040 . 318 141 55 ARG CB C 31.405 0.112 . 319 141 55 ARG CG C 25.852 0.049 . 320 141 55 ARG CD C 43.403 0.077 . 321 141 55 ARG N N 123.727 0.026 . 322 142 56 PRO HA H 4.254 0.004 . 323 142 56 PRO HB2 H 1.972 0.039 . 324 142 56 PRO HB3 H 1.890 0.031 . 325 142 56 PRO C C 177.935 0.000 . 326 142 56 PRO CA C 62.512 0.004 . 327 142 56 PRO CB C 32.436 0.079 . 328 142 56 PRO CG C 27.731 0.000 . 329 142 56 PRO CD C 50.526 0.000 . 330 143 57 GLY H H 8.825 0.014 . 331 143 57 GLY HA2 H 4.164 0.444 . 332 143 57 GLY HA3 H 3.693 0.500 . 333 143 57 GLY C C 173.651 0.000 . 334 143 57 GLY CA C 45.119 0.101 . 335 143 57 GLY N N 108.850 0.044 . 336 144 58 GLU H H 7.490 0.007 . 337 144 58 GLU HA H 5.721 0.010 . 338 144 58 GLU HB2 H 2.022 0.108 . 339 144 58 GLU HB3 H 2.432 0.010 . 340 144 58 GLU C C 175.500 0.000 . 341 144 58 GLU CA C 54.480 0.081 . 342 144 58 GLU CB C 34.126 0.209 . 343 144 58 GLU CG C 37.211 0.000 . 344 144 58 GLU N N 121.841 0.016 . 345 145 59 PHE H H 8.532 0.007 . 346 145 59 PHE HA H 5.841 0.009 . 347 145 59 PHE HB2 H 3.099 0.247 . 348 145 59 PHE HB3 H 2.954 0.200 . 349 145 59 PHE HD1 H 7.013 0.000 . 350 145 59 PHE HD2 H 7.013 0.000 . 351 145 59 PHE HZ H 7.352 0.000 . 352 145 59 PHE C C 172.521 0.000 . 353 145 59 PHE CA C 56.780 0.099 . 354 145 59 PHE CB C 42.968 0.055 . 355 145 59 PHE CD1 C 133.184 0.000 . 356 145 59 PHE CD2 C 133.184 0.000 . 357 145 59 PHE CZ C 129.592 0.000 . 358 145 59 PHE N N 115.445 0.037 . 359 146 60 THR H H 9.846 0.006 . 360 146 60 THR HA H 4.898 0.009 . 361 146 60 THR HB H 4.145 0.011 . 362 146 60 THR HG2 H 1.051 0.008 . 363 146 60 THR C C 174.289 0.000 . 364 146 60 THR CA C 59.149 0.109 . 365 146 60 THR CB C 71.917 0.110 . 366 146 60 THR CG2 C 22.241 0.066 . 367 146 60 THR N N 111.514 0.037 . 368 147 61 VAL H H 8.454 0.007 . 369 147 61 VAL HA H 4.479 0.009 . 370 147 61 VAL HB H 1.880 0.007 . 371 147 61 VAL HG1 H 1.003 0.007 . 372 147 61 VAL HG2 H 1.004 0.007 . 373 147 61 VAL CA C 62.386 0.151 . 374 147 61 VAL CB C 34.211 0.066 . 375 147 61 VAL CG1 C 21.552 0.050 . 376 147 61 VAL CG2 C 22.898 0.074 . 377 147 61 VAL N N 121.260 0.045 . 378 150 64 ASN HA H 5.284 0.005 . 379 150 64 ASN HB2 H 3.139 0.101 . 380 150 64 ASN HB3 H 2.823 0.104 . 381 150 64 ASN C C 174.148 0.000 . 382 150 64 ASN CA C 52.199 0.012 . 383 150 64 ASN CB C 40.252 0.069 . 384 151 65 SER H H 7.291 0.007 . 385 151 65 SER HA H 5.808 0.012 . 386 151 65 SER HB2 H 3.903 0.030 . 387 151 65 SER HB3 H 3.898 0.025 . 388 151 65 SER C C 172.508 0.000 . 389 151 65 SER CA C 57.239 0.076 . 390 151 65 SER CB C 67.233 0.066 . 391 151 65 SER N N 110.693 0.035 . 392 152 66 ILE H H 9.150 0.009 . 393 152 66 ILE HA H 4.962 0.006 . 394 152 66 ILE HB H 1.524 0.005 . 395 152 66 ILE HG12 H 1.301 0.192 . 396 152 66 ILE HG13 H 1.207 0.010 . 397 152 66 ILE HG2 H 0.881 0.004 . 398 152 66 ILE HD1 H 0.743 0.008 . 399 152 66 ILE C C 175.546 0.000 . 400 152 66 ILE CA C 60.138 0.058 . 401 152 66 ILE CB C 45.149 0.067 . 402 152 66 ILE CG1 C 29.082 0.084 . 403 152 66 ILE CG2 C 17.399 0.077 . 404 152 66 ILE CD1 C 15.563 0.045 . 405 152 66 ILE N N 120.209 0.057 . 406 153 67 GLU H H 8.653 0.010 . 407 153 67 GLU HA H 5.398 0.006 . 408 153 67 GLU HB2 H 1.962 0.074 . 409 153 67 GLU HB3 H 1.810 0.122 . 410 153 67 GLU HG2 H 2.308 0.116 . 411 153 67 GLU HG3 H 2.283 0.120 . 412 153 67 GLU C C 174.778 0.000 . 413 153 67 GLU CA C 54.467 0.087 . 414 153 67 GLU CB C 32.101 0.219 . 415 153 67 GLU CG C 36.780 0.131 . 416 153 67 GLU N N 126.857 0.064 . 417 154 68 MET H H 9.267 0.006 . 418 154 68 MET HA H 5.694 0.010 . 419 154 68 MET HB2 H 1.919 0.169 . 420 154 68 MET HB3 H 1.875 0.171 . 421 154 68 MET HG2 H 2.288 0.052 . 422 154 68 MET HG3 H 2.282 0.054 . 423 154 68 MET C C 174.349 0.000 . 424 154 68 MET CA C 55.334 0.102 . 425 154 68 MET CB C 38.330 0.017 . 426 154 68 MET CG C 29.964 0.195 . 427 154 68 MET N N 117.647 0.042 . 428 155 69 ILE H H 8.149 0.008 . 429 155 69 ILE HA H 4.946 0.013 . 430 155 69 ILE HB H 2.004 0.015 . 431 155 69 ILE HG2 H 0.690 0.011 . 432 155 69 ILE HD1 H 0.556 0.007 . 433 155 69 ILE C C 177.186 0.000 . 434 155 69 ILE CA C 60.875 0.073 . 435 155 69 ILE CB C 37.761 0.159 . 436 155 69 ILE CG1 C 27.263 0.000 . 437 155 69 ILE CG2 C 18.201 0.107 . 438 155 69 ILE CD1 C 12.751 0.034 . 439 155 69 ILE N N 120.246 0.037 . 440 156 70 ARG H H 9.344 0.009 . 441 156 70 ARG HA H 4.603 0.004 . 442 156 70 ARG HB2 H 1.596 0.000 . 443 156 70 ARG HB3 H 2.145 0.000 . 444 156 70 ARG C C 176.484 0.000 . 445 156 70 ARG CA C 57.082 0.019 . 446 156 70 ARG CB C 31.514 0.050 . 447 156 70 ARG CG C 26.378 0.000 . 448 156 70 ARG CD C 42.915 0.000 . 449 156 70 ARG N N 130.447 0.049 . 450 157 71 ARG H H 8.307 0.010 . 451 157 71 ARG CA C 56.106 0.000 . 452 157 71 ARG CB C 30.870 0.000 . 453 157 71 ARG N N 124.398 0.046 . 454 158 72 PRO HA H 4.212 0.008 . 455 158 72 PRO HB2 H 2.175 0.096 . 456 158 72 PRO HB3 H 1.954 0.101 . 457 158 72 PRO C C 176.741 0.000 . 458 158 72 PRO CA C 62.674 0.049 . 459 158 72 PRO CB C 32.347 0.129 . 460 158 72 PRO CG C 27.395 0.000 . 461 158 72 PRO CD C 50.362 0.000 . 462 159 73 PHE H H 8.340 0.008 . 463 159 73 PHE HA H 4.527 0.017 . 464 159 73 PHE HB2 H 2.766 0.017 . 465 159 73 PHE HB3 H 2.766 0.017 . 466 159 73 PHE HD1 H 6.885 0.000 . 467 159 73 PHE HD2 H 6.885 0.000 . 468 159 73 PHE HE1 H 7.007 0.000 . 469 159 73 PHE HE2 H 7.007 0.000 . 470 159 73 PHE HZ H 7.045 0.000 . 471 159 73 PHE C C 175.072 0.000 . 472 159 73 PHE CA C 56.295 0.264 . 473 159 73 PHE CB C 40.126 0.129 . 474 159 73 PHE CD1 C 131.942 0.000 . 475 159 73 PHE CD2 C 131.942 0.000 . 476 159 73 PHE CE1 C 130.755 0.000 . 477 159 73 PHE CE2 C 130.755 0.000 . 478 159 73 PHE CZ C 129.727 0.000 . 479 159 73 PHE N N 119.600 0.033 . 480 160 74 ASP H H 8.127 0.012 . 481 160 74 ASP HA H 4.632 0.008 . 482 160 74 ASP HB2 H 2.489 0.032 . 483 160 74 ASP HB3 H 2.335 0.028 . 484 160 74 ASP C C 175.063 0.000 . 485 160 74 ASP CA C 53.980 0.105 . 486 160 74 ASP CB C 40.738 0.085 . 487 160 74 ASP N N 122.903 0.095 . 488 161 75 PHE H H 8.084 0.007 . 489 161 75 PHE HA H 4.882 0.007 . 490 161 75 PHE HB2 H 3.230 0.048 . 491 161 75 PHE HB3 H 3.030 0.046 . 492 161 75 PHE HD1 H 7.247 0.011 . 493 161 75 PHE HD2 H 7.247 0.011 . 494 161 75 PHE CA C 55.881 0.000 . 495 161 75 PHE CB C 38.921 0.061 . 496 161 75 PHE CD1 C 132.146 0.000 . 497 161 75 PHE CD2 C 132.146 0.000 . 498 161 75 PHE N N 122.714 0.042 . 499 162 76 PRO HA H 4.218 0.006 . 500 162 76 PRO HB2 H 2.259 0.108 . 501 162 76 PRO HB3 H 1.891 0.127 . 502 162 76 PRO HG2 H 2.017 0.046 . 503 162 76 PRO HG3 H 2.022 0.045 . 504 162 76 PRO HD2 H 3.831 0.042 . 505 162 76 PRO HD3 H 3.678 0.038 . 506 162 76 PRO C C 177.571 0.000 . 507 162 76 PRO CA C 65.234 0.068 . 508 162 76 PRO CB C 31.837 0.073 . 509 162 76 PRO CG C 27.689 0.105 . 510 162 76 PRO CD C 50.357 0.086 . 511 163 77 ASP H H 8.327 0.006 . 512 163 77 ASP HA H 4.560 0.004 . 513 163 77 ASP HB2 H 2.691 0.004 . 514 163 77 ASP HB3 H 2.691 0.004 . 515 163 77 ASP C C 176.568 0.000 . 516 163 77 ASP CA C 53.816 0.084 . 517 163 77 ASP CB C 41.089 0.048 . 518 163 77 ASP N N 114.122 0.035 . 519 164 78 SER H H 7.539 0.006 . 520 164 78 SER HB2 H 3.747 0.004 . 521 164 78 SER HB3 H 3.747 0.004 . 522 164 78 SER C C 173.525 0.000 . 523 164 78 SER CA C 58.616 0.054 . 524 164 78 SER CB C 64.292 0.130 . 525 164 78 SER N N 114.591 0.034 . 526 165 79 LYS H H 8.489 0.003 . 527 165 79 LYS HA H 4.619 0.004 . 528 165 79 LYS HB2 H 1.775 0.037 . 529 165 79 LYS HB3 H 1.778 0.037 . 530 165 79 LYS HG2 H 1.416 0.030 . 531 165 79 LYS HG3 H 1.298 0.024 . 532 165 79 LYS HD2 H 1.596 0.010 . 533 165 79 LYS HD3 H 1.596 0.010 . 534 165 79 LYS HE2 H 2.903 0.010 . 535 165 79 LYS HE3 H 2.903 0.010 . 536 165 79 LYS C C 176.680 0.000 . 537 165 79 LYS CA C 55.954 0.032 . 538 165 79 LYS CB C 33.222 0.100 . 539 165 79 LYS CG C 24.746 0.111 . 540 165 79 LYS CD C 28.997 0.131 . 541 165 79 LYS CE C 42.213 0.081 . 542 165 79 LYS N N 125.221 0.047 . 543 166 80 GLU H H 8.240 0.010 . 544 166 80 GLU HA H 4.406 0.012 . 545 166 80 GLU HB2 H 1.698 0.158 . 546 166 80 GLU HB3 H 1.724 0.163 . 547 166 80 GLU HG2 H 2.186 0.008 . 548 166 80 GLU HG3 H 2.186 0.008 . 549 166 80 GLU C C 176.997 0.000 . 550 166 80 GLU CA C 55.938 0.069 . 551 166 80 GLU CB C 32.418 0.086 . 552 166 80 GLU CG C 36.464 0.108 . 553 166 80 GLU N N 122.984 0.073 . 554 167 81 GLY H H 8.363 0.007 . 555 167 81 GLY HA2 H 3.974 0.078 . 556 167 81 GLY HA3 H 3.684 0.074 . 557 167 81 GLY C C 174.026 0.000 . 558 167 81 GLY CA C 44.312 0.160 . 559 167 81 GLY N N 110.263 0.062 . 560 168 82 GLN H H 8.378 0.013 . 561 168 82 GLN HA H 4.526 0.010 . 562 168 82 GLN HB2 H 1.956 0.023 . 563 168 82 GLN HB3 H 1.958 0.022 . 564 168 82 GLN HG2 H 2.206 0.024 . 565 168 82 GLN HG3 H 2.207 0.024 . 566 168 82 GLN C C 176.208 0.000 . 567 168 82 GLN CA C 55.957 0.115 . 568 168 82 GLN CB C 29.630 0.121 . 569 168 82 GLN CG C 33.306 0.070 . 570 168 82 GLN N N 119.658 0.038 . 571 169 83 VAL H H 7.558 0.013 . 572 169 83 VAL HA H 4.490 0.004 . 573 169 83 VAL HB H 1.996 0.006 . 574 169 83 VAL HG1 H 1.058 0.006 . 575 169 83 VAL HG2 H 1.058 0.006 . 576 169 83 VAL C C 173.942 0.000 . 577 169 83 VAL CA C 61.169 0.071 . 578 169 83 VAL CB C 36.112 0.080 . 579 169 83 VAL CG1 C 21.476 0.177 . 580 169 83 VAL CG2 C 21.476 0.177 . 581 169 83 VAL N N 122.589 0.085 . 582 170 84 ARG H H 9.220 0.010 . 583 170 84 ARG HA H 5.268 0.007 . 584 170 84 ARG HB2 H 1.871 0.017 . 585 170 84 ARG HB3 H 1.758 0.019 . 586 170 84 ARG HG2 H 1.631 0.038 . 587 170 84 ARG HG3 H 1.522 0.037 . 588 170 84 ARG HD2 H 3.115 0.026 . 589 170 84 ARG HD3 H 3.111 0.025 . 590 170 84 ARG C C 174.682 0.000 . 591 170 84 ARG CA C 54.890 0.091 . 592 170 84 ARG CB C 31.242 0.141 . 593 170 84 ARG CG C 28.132 0.093 . 594 170 84 ARG CD C 43.682 0.110 . 595 170 84 ARG N N 129.550 0.053 . 596 171 85 ALA H H 9.048 0.006 . 597 171 85 ALA HA H 5.606 0.008 . 598 171 85 ALA HB H 0.741 0.010 . 599 171 85 ALA C C 175.200 0.000 . 600 171 85 ALA CA C 49.679 0.084 . 601 171 85 ALA CB C 23.389 0.085 . 602 171 85 ALA N N 128.420 0.032 . 603 172 86 ARG H H 9.043 0.005 . 604 172 86 ARG HB2 H 1.519 0.006 . 605 172 86 ARG HB3 H 1.894 0.005 . 606 172 86 ARG C C 175.767 0.000 . 607 172 86 ARG CA C 54.296 0.005 . 608 172 86 ARG CB C 32.413 0.029 . 609 172 86 ARG CG C 28.511 0.000 . 610 172 86 ARG CD C 43.009 0.000 . 611 172 86 ARG N N 120.506 0.029 . 612 173 87 LEU H H 9.853 0.009 . 613 173 87 LEU HA H 4.861 0.008 . 614 173 87 LEU HB2 H 1.127 0.009 . 615 173 87 LEU HB3 H 1.599 0.015 . 616 173 87 LEU HG H 1.308 0.009 . 617 173 87 LEU HD1 H 0.544 0.006 . 618 173 87 LEU HD2 H 0.544 0.006 . 619 173 87 LEU C C 175.381 0.000 . 620 173 87 LEU CA C 54.306 0.018 . 621 173 87 LEU CB C 42.626 0.090 . 622 173 87 LEU CG C 28.973 0.075 . 623 173 87 LEU CD1 C 26.429 0.362 . 624 173 87 LEU CD2 C 26.512 0.076 . 625 173 87 LEU N N 133.880 0.058 . 626 174 88 THR H H 8.407 0.013 . 627 174 88 THR HA H 4.647 0.003 . 628 174 88 THR HB H 3.982 0.005 . 629 174 88 THR HG2 H 1.139 0.004 . 630 174 88 THR C C 173.445 0.000 . 631 174 88 THR CA C 62.246 0.072 . 632 174 88 THR CB C 69.712 0.072 . 633 174 88 THR CG2 C 21.481 0.094 . 634 174 88 THR N N 118.036 0.038 . 635 175 89 PHE H H 8.463 0.007 . 636 175 89 PHE HA H 4.768 0.006 . 637 175 89 PHE HB2 H 3.104 0.119 . 638 175 89 PHE HB3 H 2.797 0.112 . 639 175 89 PHE HD1 H 7.088 0.008 . 640 175 89 PHE HD2 H 7.088 0.008 . 641 175 89 PHE HE1 H 6.882 0.000 . 642 175 89 PHE HE2 H 6.882 0.000 . 643 175 89 PHE HZ H 6.717 0.006 . 644 175 89 PHE C C 175.103 0.000 . 645 175 89 PHE CA C 57.979 0.076 . 646 175 89 PHE CB C 41.762 0.165 . 647 175 89 PHE CD1 C 132.367 0.058 . 648 175 89 PHE CD2 C 132.367 0.058 . 649 175 89 PHE CE1 C 130.520 0.000 . 650 175 89 PHE CE2 C 130.520 0.000 . 651 175 89 PHE CZ C 127.707 0.041 . 652 175 89 PHE N N 124.587 0.048 . 653 176 90 ASP H H 8.694 0.011 . 654 176 90 ASP HA H 4.773 0.004 . 655 176 90 ASP HB2 H 2.376 0.051 . 656 176 90 ASP HB3 H 2.382 0.056 . 657 176 90 ASP C C 176.516 0.000 . 658 176 90 ASP CA C 52.951 0.051 . 659 176 90 ASP CB C 42.202 0.080 . 660 176 90 ASP N N 122.801 0.068 . 661 177 91 GLY H H 8.846 0.006 . 662 177 91 GLY HA2 H 3.939 0.080 . 663 177 91 GLY HA3 H 3.644 0.095 . 664 177 91 GLY C C 174.139 0.000 . 665 177 91 GLY CA C 47.379 0.054 . 666 177 91 GLY N N 114.567 0.053 . 667 178 92 ASP H H 8.696 0.010 . 668 178 92 ASP HA H 4.403 0.007 . 669 178 92 ASP HB2 H 2.663 0.028 . 670 178 92 ASP HB3 H 2.667 0.030 . 671 178 92 ASP C C 174.938 0.000 . 672 178 92 ASP CA C 53.797 0.142 . 673 178 92 ASP CB C 40.378 0.076 . 674 178 92 ASP N N 127.415 0.054 . 675 179 93 HIS H H 7.662 0.008 . 676 179 93 HIS HA H 5.369 0.020 . 677 179 93 HIS HB2 H 2.895 0.006 . 678 179 93 HIS HB3 H 3.033 0.009 . 679 179 93 HIS CA C 54.644 0.167 . 680 179 93 HIS CB C 31.899 0.137 . 681 179 93 HIS N N 113.626 0.137 . 682 180 94 LEU H H 8.379 0.008 . 683 180 94 LEU HA H 3.829 0.006 . 684 180 94 LEU HB2 H 1.781 0.181 . 685 180 94 LEU HB3 H 1.178 0.167 . 686 180 94 LEU HG H 0.951 0.002 . 687 180 94 LEU HD1 H 0.134 0.007 . 688 180 94 LEU HD2 H 0.541 0.008 . 689 180 94 LEU C C 175.209 0.000 . 690 180 94 LEU CA C 54.525 0.082 . 691 180 94 LEU CB C 42.853 0.132 . 692 180 94 LEU CG C 27.260 0.064 . 693 180 94 LEU CD1 C 23.523 0.170 . 694 180 94 LEU CD2 C 23.428 0.099 . 695 180 94 LEU N N 124.513 0.046 . 696 181 95 ALA H H 9.179 0.012 . 697 181 95 ALA HA H 4.589 0.011 . 698 181 95 ALA HB H 1.249 0.004 . 699 181 95 ALA C C 177.903 0.000 . 700 181 95 ALA CA C 54.001 0.139 . 701 181 95 ALA CB C 20.215 0.044 . 702 181 95 ALA N N 132.629 0.044 . 703 182 96 THR H H 7.134 0.007 . 704 182 96 THR HA H 4.579 0.012 . 705 182 96 THR HB H 3.901 0.007 . 706 182 96 THR HG2 H 0.963 0.008 . 707 182 96 THR C C 172.672 0.000 . 708 182 96 THR CA C 59.032 0.126 . 709 182 96 THR CB C 73.784 0.118 . 710 182 96 THR CG2 C 21.945 0.047 . 711 182 96 THR N N 103.687 0.042 . 712 183 97 ILE H H 9.176 0.008 . 713 183 97 ILE HA H 4.487 0.009 . 714 183 97 ILE HB H 1.693 0.008 . 715 183 97 ILE HG12 H 1.089 0.157 . 716 183 97 ILE HG13 H 0.613 0.198 . 717 183 97 ILE HG2 H -0.012 0.006 . 718 183 97 ILE HD1 H 0.385 0.004 . 719 183 97 ILE CA C 61.104 0.100 . 720 183 97 ILE CB C 39.767 0.051 . 721 183 97 ILE CG1 C 27.642 0.103 . 722 183 97 ILE CG2 C 18.136 0.066 . 723 183 97 ILE CD1 C 14.894 0.075 . 724 183 97 ILE N N 122.279 0.057 . 725 184 98 VAL HA H 4.620 0.009 . 726 184 98 VAL HB H 1.712 0.005 . 727 184 98 VAL HG1 H 0.750 0.008 . 728 184 98 VAL HG2 H 0.602 0.006 . 729 184 98 VAL CA C 60.594 0.000 . 730 184 98 VAL CB C 36.607 0.045 . 731 184 98 VAL CG1 C 20.796 0.295 . 732 184 98 VAL CG2 C 22.031 0.642 . 733 185 99 ASN HA H 4.672 0.008 . 734 185 99 ASN HB2 H 2.247 0.010 . 735 185 99 ASN HB3 H 3.721 0.009 . 736 185 99 ASN C C 176.878 0.000 . 737 185 99 ASN CA C 52.645 0.027 . 738 185 99 ASN CB C 37.980 0.140 . 739 186 100 MET H H 9.168 0.006 . 740 186 100 MET HA H 3.969 0.015 . 741 186 100 MET HB2 H 1.531 0.008 . 742 186 100 MET HB3 H 1.531 0.008 . 743 186 100 MET HG2 H 2.267 0.007 . 744 186 100 MET HG3 H 2.267 0.007 . 745 186 100 MET C C 177.807 0.000 . 746 186 100 MET CA C 58.074 0.205 . 747 186 100 MET CB C 33.586 0.011 . 748 186 100 MET CG C 33.054 0.084 . 749 186 100 MET CE C 15.912 0.000 . 750 186 100 MET N N 126.339 0.038 . 751 187 101 GLU H H 8.702 0.007 . 752 187 101 GLU HA H 4.169 0.004 . 753 187 101 GLU HB2 H 1.980 0.006 . 754 187 101 GLU HB3 H 2.079 0.010 . 755 187 101 GLU HG2 H 2.346 0.019 . 756 187 101 GLU HG3 H 2.249 0.026 . 757 187 101 GLU C C 177.762 0.000 . 758 187 101 GLU CA C 58.046 0.066 . 759 187 101 GLU CB C 29.800 0.104 . 760 187 101 GLU CG C 36.857 0.052 . 761 187 101 GLU N N 117.566 0.029 . 762 188 102 ASN H H 6.658 0.008 . 763 188 102 ASN HA H 4.705 0.009 . 764 188 102 ASN HB2 H 2.847 0.234 . 765 188 102 ASN HB3 H 2.887 0.227 . 766 188 102 ASN C C 176.067 0.000 . 767 188 102 ASN CA C 51.865 0.025 . 768 188 102 ASN CB C 38.985 0.086 . 769 188 102 ASN N N 112.251 0.048 . 770 189 103 ASN H H 8.457 0.006 . 771 189 103 ASN HA H 4.168 0.007 . 772 189 103 ASN HB2 H 2.959 0.059 . 773 189 103 ASN HB3 H 2.744 0.041 . 774 189 103 ASN CA C 54.952 0.065 . 775 189 103 ASN CB C 37.965 0.056 . 776 189 103 ASN N N 115.652 0.062 . 777 190 104 ARG C C 174.387 0.000 . 778 190 104 ARG CA C 56.051 0.000 . 779 190 104 ARG CB C 31.011 0.000 . 780 190 104 ARG CG C 27.714 0.000 . 781 190 104 ARG CD C 43.424 0.000 . 782 191 105 GLN H H 8.685 0.019 . 783 191 105 GLN N N 122.742 0.090 . 784 192 106 PHE HD1 H 7.124 0.000 . 785 192 106 PHE HD2 H 7.124 0.000 . 786 192 106 PHE HE1 H 7.160 0.000 . 787 192 106 PHE HE2 H 7.160 0.000 . 788 192 106 PHE HZ H 6.911 0.000 . 789 192 106 PHE CD1 C 132.544 0.000 . 790 192 106 PHE CD2 C 132.544 0.000 . 791 192 106 PHE CE1 C 131.201 0.000 . 792 192 106 PHE CE2 C 131.201 0.000 . 793 192 106 PHE CZ C 129.181 0.000 . 794 193 107 GLY HA2 H 3.873 0.177 . 795 193 107 GLY HA3 H 3.777 0.139 . 796 193 107 GLY C C 173.384 0.000 . 797 193 107 GLY CA C 45.576 0.025 . 798 194 108 PHE H H 7.459 0.009 . 799 194 108 PHE HA H 4.981 0.007 . 800 194 108 PHE HB2 H 2.995 0.021 . 801 194 108 PHE HB3 H 2.995 0.021 . 802 194 108 PHE HD1 H 7.042 0.014 . 803 194 108 PHE HD2 H 7.042 0.014 . 804 194 108 PHE HE1 H 7.072 0.000 . 805 194 108 PHE HE2 H 7.072 0.000 . 806 194 108 PHE CA C 57.066 0.042 . 807 194 108 PHE CB C 41.685 0.001 . 808 194 108 PHE CD1 C 131.810 0.000 . 809 194 108 PHE CD2 C 131.810 0.000 . 810 194 108 PHE CE1 C 130.765 0.000 . 811 194 108 PHE CE2 C 130.765 0.000 . 812 194 108 PHE N N 116.330 0.051 . 813 195 109 PHE HD1 H 6.175 0.000 . 814 195 109 PHE HD2 H 6.175 0.000 . 815 195 109 PHE HE1 H 6.673 0.000 . 816 195 109 PHE HE2 H 6.673 0.000 . 817 195 109 PHE HZ H 6.624 0.000 . 818 195 109 PHE CD1 C 131.189 0.000 . 819 195 109 PHE CD2 C 131.189 0.000 . 820 195 109 PHE CE1 C 130.490 0.000 . 821 195 109 PHE CE2 C 130.490 0.000 . 822 195 109 PHE CZ C 128.580 0.000 . 823 196 110 ARG C C 175.490 0.000 . 824 196 110 ARG CA C 55.803 0.127 . 825 196 110 ARG CB C 32.198 0.001 . 826 196 110 ARG CG C 27.378 0.000 . 827 196 110 ARG CD C 43.791 0.000 . 828 197 111 LEU H H 8.491 0.019 . 829 197 111 LEU HA H 4.296 0.006 . 830 197 111 LEU HB2 H 1.406 0.013 . 831 197 111 LEU HB3 H 1.406 0.013 . 832 197 111 LEU HD1 H 0.542 0.014 . 833 197 111 LEU HD2 H 0.515 0.015 . 834 197 111 LEU C C 175.433 0.000 . 835 197 111 LEU CA C 53.834 0.083 . 836 197 111 LEU CB C 44.258 0.066 . 837 197 111 LEU CG C 26.798 0.000 . 838 197 111 LEU CD1 C 24.816 0.511 . 839 197 111 LEU CD2 C 24.266 0.628 . 840 197 111 LEU N N 121.980 0.063 . 841 198 112 ASP H H 8.704 0.008 . 842 198 112 ASP N N 120.499 0.099 . 843 199 113 PRO C C 177.277 0.000 . 844 199 113 PRO CA C 63.132 0.000 . 845 199 113 PRO CB C 32.177 0.000 . 846 199 113 PRO CG C 27.440 0.000 . 847 199 113 PRO CD C 51.175 0.000 . 848 200 114 ARG H H 8.456 0.009 . 849 200 114 ARG HA H 4.337 0.000 . 850 200 114 ARG HB2 H 1.795 0.000 . 851 200 114 ARG HB3 H 1.731 0.000 . 852 200 114 ARG N N 122.485 0.094 . stop_ save_