data_34246 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of UB2H, regulatory domain of PBP1b from E. coli ; _BMRB_accession_number 34246 _BMRB_flat_file_name bmr34246.str _Entry_type original _Submission_date 2018-03-15 _Accession_date 2018-03-15 _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 Egan A. J.F. . 5 Vollmer W. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 408 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-14 update BMRB 'update entry citation' 2019-02-18 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 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 . _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 '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 . ############################## # 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 '500 uM [U-13C; U-15N] UB2H, 450 uM [U-99% 15N] UB2H, 100 uM not label UB2H_Lys-Oxyl, 90% H2O and 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-13C; U-15N]' $entity_1 450 uM '[U-99% 15N]' $entity_1 100 uM 'natural abundance' 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 'data analysis' 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 AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 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 99 13 GLY CA C 45.352 0.000 1 2 100 14 LEU H H 7.873 0.002 1 3 100 14 LEU CA C 55.251 0.074 1 4 100 14 LEU CB C 42.454 0.013 1 5 100 14 LEU N N 121.982 0.075 1 6 101 15 VAL H H 7.902 0.003 1 7 101 15 VAL CA C 59.813 0.000 1 8 101 15 VAL CB C 32.668 0.000 1 9 101 15 VAL N N 122.775 0.096 1 10 103 17 ARG H H 8.599 0.003 1 11 103 17 ARG N N 127.626 0.119 1 12 106 20 HIS HA H 4.162 0.000 1 13 106 20 HIS HB2 H 1.775 0.000 1 14 106 20 HIS HB3 H 1.775 0.000 1 15 107 21 MET H H 8.178 0.003 1 16 107 21 MET CA C 56.961 0.000 1 17 107 21 MET CB C 30.447 0.000 1 18 107 21 MET N N 121.715 0.059 1 19 108 22 GLY C C 174.174 0.000 1 20 108 22 GLY CA C 45.516 0.084 1 21 109 23 ARG H H 7.897 0.017 1 22 109 23 ARG HA H 4.181 0.008 1 23 109 23 ARG HB2 H 2.028 0.000 1 24 109 23 ARG HB3 H 1.652 0.000 1 25 109 23 ARG C C 176.068 0.000 1 26 109 23 ARG CA C 55.927 0.289 1 27 109 23 ARG CB C 31.107 0.422 1 28 109 23 ARG CG C 27.176 0.000 1 29 109 23 ARG CD C 43.505 0.037 1 30 109 23 ARG N N 120.341 0.064 1 31 110 24 MET H H 7.961 0.002 1 32 110 24 MET HA H 3.812 0.000 1 33 110 24 MET HB2 H 1.758 0.000 1 34 110 24 MET HB3 H 1.758 0.000 1 35 110 24 MET C C 175.805 0.000 1 36 110 24 MET CA C 55.701 0.024 1 37 110 24 MET CB C 33.128 0.076 1 38 110 24 MET N N 120.875 0.039 1 39 111 25 VAL H H 8.135 0.006 1 40 111 25 VAL HA H 3.921 0.004 1 41 111 25 VAL HB H 1.770 0.005 1 42 111 25 VAL HG1 H 0.659 0.000 2 43 111 25 VAL HG2 H 0.624 0.015 2 44 111 25 VAL C C 174.402 0.000 1 45 111 25 VAL CA C 61.950 0.050 1 46 111 25 VAL CB C 33.581 0.000 1 47 111 25 VAL CG1 C 21.120 0.118 2 48 111 25 VAL CG2 C 21.120 0.118 2 49 111 25 VAL N N 123.007 0.120 1 50 112 26 ASN H H 8.193 0.018 1 51 112 26 ASN HA H 4.770 0.005 1 52 112 26 ASN HB2 H 2.275 0.000 1 53 112 26 ASN HB3 H 2.275 0.000 1 54 112 26 ASN C C 174.364 0.000 1 55 112 26 ASN CA C 52.271 0.126 1 56 112 26 ASN CB C 40.615 0.038 1 57 112 26 ASN N N 124.855 0.140 1 58 113 27 LEU H H 8.570 0.005 1 59 113 27 LEU HA H 4.488 0.004 1 60 113 27 LEU HB2 H 0.929 0.006 1 61 113 27 LEU HB3 H 1.711 0.004 1 62 113 27 LEU HG H 1.458 0.000 1 63 113 27 LEU HD1 H 0.503 0.006 2 64 113 27 LEU HD2 H 0.583 0.000 2 65 113 27 LEU C C 175.825 0.000 1 66 113 27 LEU CA C 53.752 0.123 1 67 113 27 LEU CB C 43.509 0.038 1 68 113 27 LEU CG C 26.507 0.424 1 69 113 27 LEU CD1 C 22.919 0.023 2 70 113 27 LEU CD2 C 22.942 0.019 2 71 113 27 LEU N N 122.920 0.061 1 72 114 28 GLU H H 7.208 0.012 1 73 114 28 GLU HA H 4.508 0.003 1 74 114 28 GLU HB2 H 1.640 0.001 1 75 114 28 GLU HB3 H 1.976 0.004 1 76 114 28 GLU HG2 H 2.272 0.000 1 77 114 28 GLU HG3 H 2.272 0.000 1 78 114 28 GLU C C 172.673 0.000 1 79 114 28 GLU CA C 53.255 0.054 1 80 114 28 GLU CB C 32.968 0.084 1 81 114 28 GLU CG C 36.464 0.000 1 82 114 28 GLU N N 118.558 0.064 1 83 115 29 PRO HA H 3.606 0.005 1 84 115 29 PRO HB2 H 1.705 0.006 1 85 115 29 PRO HB3 H 2.258 0.004 1 86 115 29 PRO HG2 H 1.840 0.004 1 87 115 29 PRO HG3 H 1.996 0.007 1 88 115 29 PRO HD2 H 3.248 0.000 1 89 115 29 PRO HD3 H 3.248 0.000 1 90 115 29 PRO C C 176.925 0.000 1 91 115 29 PRO CA C 63.571 0.042 1 92 115 29 PRO CB C 32.114 0.032 1 93 115 29 PRO CG C 28.137 0.034 1 94 115 29 PRO CD C 50.950 0.010 1 95 116 30 ASP H H 8.729 0.004 1 96 116 30 ASP HA H 4.160 0.002 1 97 116 30 ASP HB2 H 2.713 0.007 1 98 116 30 ASP HB3 H 2.799 0.010 1 99 116 30 ASP C C 176.064 0.000 1 100 116 30 ASP CA C 56.832 0.074 1 101 116 30 ASP CB C 39.465 0.097 1 102 116 30 ASP N N 117.618 0.077 1 103 117 31 MET H H 7.425 0.004 1 104 117 31 MET HA H 4.234 0.003 1 105 117 31 MET HB2 H 2.105 0.012 1 106 117 31 MET HB3 H 1.886 0.010 1 107 117 31 MET HG2 H 2.427 0.011 1 108 117 31 MET HG3 H 2.469 0.000 1 109 117 31 MET HE H 1.637 0.000 1 110 117 31 MET C C 176.442 0.000 1 111 117 31 MET CA C 56.871 0.050 1 112 117 31 MET CB C 34.508 0.071 1 113 117 31 MET CG C 32.359 0.052 1 114 117 31 MET N N 119.931 0.089 1 115 118 32 THR H H 8.663 0.004 1 116 118 32 THR HA H 4.109 0.000 1 117 118 32 THR HB H 4.063 0.003 1 118 118 32 THR HG2 H 1.009 0.000 1 119 118 32 THR C C 174.059 0.000 1 120 118 32 THR CA C 61.854 0.049 1 121 118 32 THR CB C 67.863 0.042 1 122 118 32 THR CG2 C 21.886 0.064 1 123 118 32 THR N N 121.104 0.112 1 124 119 33 ILE H H 7.702 0.007 1 125 119 33 ILE HA H 4.172 0.004 1 126 119 33 ILE HB H 1.744 0.003 1 127 119 33 ILE HG12 H 1.104 0.000 1 128 119 33 ILE HG13 H 1.419 0.000 1 129 119 33 ILE HG2 H 0.757 0.004 1 130 119 33 ILE HD1 H 0.622 0.000 1 131 119 33 ILE C C 171.874 0.000 1 132 119 33 ILE CA C 61.007 0.068 1 133 119 33 ILE CB C 40.198 0.042 1 134 119 33 ILE CG1 C 29.325 0.054 1 135 119 33 ILE CG2 C 16.798 0.014 1 136 119 33 ILE CD1 C 14.280 0.062 1 137 119 33 ILE N N 129.267 0.090 1 138 120 34 SER H H 7.915 0.015 1 139 120 34 SER HA H 4.312 0.001 1 140 120 34 SER HB2 H 4.004 0.003 1 141 120 34 SER HB3 H 3.663 0.003 1 142 120 34 SER C C 175.032 0.000 1 143 120 34 SER CA C 56.302 0.057 1 144 120 34 SER CB C 66.467 0.023 1 145 120 34 SER N N 119.934 0.070 1 146 121 35 LYS H H 8.365 0.002 1 147 121 35 LYS HB2 H 2.039 0.000 1 148 121 35 LYS HB3 H 2.039 0.000 1 149 121 35 LYS HG2 H 0.658 0.000 1 150 121 35 LYS HG3 H 1.162 0.000 1 151 121 35 LYS HE2 H 2.966 0.000 1 152 121 35 LYS HE3 H 2.966 0.000 1 153 121 35 LYS C C 178.667 0.000 1 154 121 35 LYS CA C 59.550 0.058 1 155 121 35 LYS CB C 31.805 0.043 1 156 121 35 LYS CG C 23.865 0.000 1 157 121 35 LYS CD C 28.095 0.000 1 158 121 35 LYS CE C 41.613 0.000 1 159 121 35 LYS N N 123.763 0.056 1 160 122 36 ASN H H 8.098 0.004 1 161 122 36 ASN HA H 4.057 0.000 1 162 122 36 ASN HB2 H 2.466 0.002 1 163 122 36 ASN HB3 H 2.466 0.002 1 164 122 36 ASN C C 179.360 0.000 1 165 122 36 ASN CA C 56.068 0.030 1 166 122 36 ASN CB C 37.777 0.045 1 167 122 36 ASN N N 115.141 0.060 1 168 123 37 GLU H H 7.452 0.002 1 169 123 37 GLU HA H 3.721 0.003 1 170 123 37 GLU HB2 H 2.049 0.005 1 171 123 37 GLU HB3 H 1.735 0.008 1 172 123 37 GLU HG2 H 2.102 0.002 1 173 123 37 GLU HG3 H 2.102 0.002 1 174 123 37 GLU C C 179.799 0.000 1 175 123 37 GLU CA C 59.043 0.057 1 176 123 37 GLU CB C 29.919 0.044 1 177 123 37 GLU CG C 37.123 0.025 1 178 123 37 GLU N N 121.136 0.055 1 179 124 38 MET H H 8.392 0.004 1 180 124 38 MET HA H 4.191 0.004 1 181 124 38 MET HB2 H 2.464 0.000 1 182 124 38 MET HB3 H 2.464 0.000 1 183 124 38 MET CA C 56.773 0.023 1 184 124 38 MET CB C 30.741 0.094 1 185 124 38 MET N N 123.090 0.073 1 186 125 39 VAL HA H 2.974 0.003 1 187 125 39 VAL HB H 2.035 0.003 1 188 125 39 VAL HG1 H 0.927 0.012 2 189 125 39 VAL HG2 H 0.869 0.000 2 190 125 39 VAL C C 177.797 0.000 1 191 125 39 VAL CA C 67.724 0.067 1 192 125 39 VAL CB C 31.661 0.017 1 193 125 39 VAL CG1 C 23.761 0.033 2 194 125 39 VAL CG2 C 21.174 0.012 2 195 126 40 LYS H H 6.908 0.004 1 196 126 40 LYS HA H 3.944 0.007 1 197 126 40 LYS HB2 H 1.685 0.003 1 198 126 40 LYS HB3 H 1.732 0.003 1 199 126 40 LYS HG2 H 1.411 0.005 1 200 126 40 LYS HG3 H 1.323 0.002 1 201 126 40 LYS HD2 H 1.472 0.000 1 202 126 40 LYS HD3 H 1.519 0.000 1 203 126 40 LYS HE2 H 2.760 0.000 1 204 126 40 LYS HE3 H 2.790 0.000 1 205 126 40 LYS C C 180.236 0.000 1 206 126 40 LYS CA C 58.995 0.065 1 207 126 40 LYS CB C 31.947 0.053 1 208 126 40 LYS CG C 25.053 0.040 1 209 126 40 LYS CD C 28.827 0.007 1 210 126 40 LYS CE C 42.115 0.000 1 211 126 40 LYS N N 116.856 0.053 1 212 127 41 LEU H H 7.842 0.005 1 213 127 41 LEU HA H 3.957 0.006 1 214 127 41 LEU HB2 H 1.462 0.002 1 215 127 41 LEU HB3 H 1.636 0.000 1 216 127 41 LEU HG H 1.268 0.000 1 217 127 41 LEU HD1 H 0.672 0.006 2 218 127 41 LEU HD2 H 0.600 0.009 2 219 127 41 LEU C C 180.232 0.000 1 220 127 41 LEU CA C 58.228 0.074 1 221 127 41 LEU CB C 41.882 0.013 1 222 127 41 LEU CG C 27.253 0.000 1 223 127 41 LEU CD1 C 24.421 0.242 2 224 127 41 LEU CD2 C 24.573 0.361 2 225 127 41 LEU N N 123.782 0.048 1 226 128 42 LEU H H 8.380 0.004 1 227 128 42 LEU HA H 3.520 0.003 1 228 128 42 LEU HB2 H 1.157 0.007 1 229 128 42 LEU HB3 H 0.382 0.007 1 230 128 42 LEU HG H 1.025 0.003 1 231 128 42 LEU HD1 H -0.387 0.007 2 232 128 42 LEU HD2 H -0.189 0.008 2 233 128 42 LEU C C 180.792 0.000 1 234 128 42 LEU CA C 58.017 0.067 1 235 128 42 LEU CB C 40.336 0.066 1 236 128 42 LEU CG C 26.411 0.075 1 237 128 42 LEU CD1 C 25.103 0.063 2 238 128 42 LEU CD2 C 22.996 0.005 2 239 128 42 LEU N N 122.417 0.053 1 240 129 43 GLU H H 8.455 0.003 1 241 129 43 GLU HA H 4.450 0.007 1 242 129 43 GLU HB2 H 2.113 0.003 1 243 129 43 GLU HB3 H 1.940 0.009 1 244 129 43 GLU HG2 H 2.313 0.002 1 245 129 43 GLU HG3 H 2.761 0.002 1 246 129 43 GLU C C 181.800 0.000 1 247 129 43 GLU CA C 59.755 0.070 1 248 129 43 GLU CB C 29.287 0.137 1 249 129 43 GLU CG C 37.452 0.038 1 250 129 43 GLU N N 121.277 0.052 1 251 130 44 ALA H H 8.175 0.003 1 252 130 44 ALA HA H 4.196 0.003 1 253 130 44 ALA HB H 1.444 0.006 1 254 130 44 ALA C C 179.097 0.000 1 255 130 44 ALA CA C 54.440 0.073 1 256 130 44 ALA CB C 18.331 0.032 1 257 130 44 ALA N N 123.472 0.058 1 258 131 45 THR H H 7.586 0.002 1 259 131 45 THR HA H 4.307 0.021 1 260 131 45 THR HB H 4.269 0.009 1 261 131 45 THR HG2 H 1.216 0.017 1 262 131 45 THR C C 173.612 0.000 1 263 131 45 THR CA C 61.032 0.067 1 264 131 45 THR CB C 68.711 0.064 1 265 131 45 THR CG2 C 23.330 0.050 1 266 131 45 THR N N 112.711 0.192 1 267 132 46 GLN H H 7.785 0.004 1 268 132 46 GLN HA H 3.768 0.001 1 269 132 46 GLN HB2 H 2.141 0.001 1 270 132 46 GLN HB3 H 2.141 0.001 1 271 132 46 GLN HG2 H 2.131 0.004 1 272 132 46 GLN HG3 H 2.132 0.004 1 273 132 46 GLN C C 176.564 0.000 1 274 132 46 GLN CA C 57.834 0.029 1 275 132 46 GLN CB C 24.844 0.038 1 276 132 46 GLN CG C 34.812 0.042 1 277 132 46 GLN N N 111.845 0.060 1 278 133 47 TYR H H 8.348 0.008 1 279 133 47 TYR HA H 4.584 0.009 1 280 133 47 TYR HB2 H 2.766 0.002 1 281 133 47 TYR HB3 H 2.631 0.004 1 282 133 47 TYR HD1 H 6.822 0.000 3 283 133 47 TYR HD2 H 6.822 0.000 3 284 133 47 TYR HE1 H 6.948 0.000 3 285 133 47 TYR HE2 H 6.948 0.000 3 286 133 47 TYR C C 176.268 0.000 1 287 133 47 TYR CA C 58.961 0.051 1 288 133 47 TYR CB C 40.254 0.046 1 289 133 47 TYR CD1 C 132.606 0.000 3 290 133 47 TYR CD2 C 132.606 0.000 3 291 133 47 TYR CE1 C 117.885 0.000 3 292 133 47 TYR CE2 C 117.885 0.000 3 293 133 47 TYR N N 120.141 0.075 1 294 134 48 ARG H H 8.685 0.004 1 295 134 48 ARG HA H 4.355 0.000 1 296 134 48 ARG HB2 H 0.875 0.000 1 297 134 48 ARG HB3 H 1.756 0.000 1 298 134 48 ARG C C 175.548 0.000 1 299 134 48 ARG CA C 54.737 0.135 1 300 134 48 ARG CB C 33.744 0.155 1 301 134 48 ARG CG C 27.703 0.000 1 302 134 48 ARG CD C 43.379 0.000 1 303 134 48 ARG N N 121.393 0.073 1 304 135 49 GLN H H 8.604 0.007 1 305 135 49 GLN HA H 3.169 0.003 1 306 135 49 GLN HB2 H 1.399 0.012 1 307 135 49 GLN HB3 H 1.311 0.017 1 308 135 49 GLN HG2 H 1.519 0.005 1 309 135 49 GLN HG3 H 1.800 0.006 1 310 135 49 GLN C C 176.690 0.000 1 311 135 49 GLN CA C 55.174 0.057 1 312 135 49 GLN CB C 27.577 0.101 1 313 135 49 GLN CG C 33.948 0.057 1 314 135 49 GLN N N 127.513 0.094 1 315 136 50 VAL H H 8.576 0.003 1 316 136 50 VAL HA H 4.566 0.003 1 317 136 50 VAL HB H 2.071 0.003 1 318 136 50 VAL HG1 H 0.377 0.003 2 319 136 50 VAL HG2 H 0.662 0.003 2 320 136 50 VAL C C 175.993 0.000 1 321 136 50 VAL CA C 58.956 0.046 1 322 136 50 VAL CB C 36.396 0.041 1 323 136 50 VAL CG1 C 18.984 0.033 2 324 136 50 VAL CG2 C 21.774 0.031 2 325 136 50 VAL N N 121.558 0.058 1 326 137 51 SER HA H 4.282 0.008 1 327 137 51 SER HB2 H 3.695 0.004 1 328 137 51 SER HB3 H 3.695 0.004 1 329 137 51 SER C C 175.294 0.000 1 330 137 51 SER CA C 60.079 0.094 1 331 137 51 SER CB C 63.402 0.017 1 332 138 52 LYS H H 7.212 0.003 1 333 138 52 LYS HA H 4.279 0.003 1 334 138 52 LYS HB2 H 1.463 0.010 1 335 138 52 LYS HB3 H 1.463 0.011 1 336 138 52 LYS HG2 H 0.940 0.005 1 337 138 52 LYS HG3 H 1.159 0.000 1 338 138 52 LYS HD2 H 1.154 0.006 1 339 138 52 LYS HD3 H 1.154 0.006 1 340 138 52 LYS HE2 H 2.731 0.004 1 341 138 52 LYS HE3 H 2.731 0.004 1 342 138 52 LYS C C 174.780 0.000 1 343 138 52 LYS CA C 55.646 0.061 1 344 138 52 LYS CB C 34.504 0.054 1 345 138 52 LYS CG C 24.583 0.015 1 346 138 52 LYS CD C 29.339 0.000 1 347 138 52 LYS CE C 42.178 0.003 1 348 138 52 LYS N N 122.393 0.068 1 349 139 53 MET H H 8.670 0.003 1 350 139 53 MET HA H 4.393 0.003 1 351 139 53 MET HB2 H 1.536 0.004 1 352 139 53 MET HB3 H 1.837 0.006 1 353 139 53 MET HG2 H 2.334 0.001 1 354 139 53 MET HG3 H 2.336 0.000 1 355 139 53 MET HE H 2.154 0.000 1 356 139 53 MET C C 176.358 0.000 1 357 139 53 MET CA C 55.937 0.055 1 358 139 53 MET CB C 34.193 0.032 1 359 139 53 MET CG C 31.472 0.015 1 360 139 53 MET N N 126.788 0.070 1 361 140 54 THR H H 9.608 0.003 1 362 140 54 THR HA H 4.322 0.003 1 363 140 54 THR HB H 4.057 0.008 1 364 140 54 THR HG2 H 0.926 0.011 1 365 140 54 THR C C 174.313 0.000 1 366 140 54 THR CA C 62.152 0.050 1 367 140 54 THR CB C 72.208 0.018 1 368 140 54 THR CG2 C 21.594 0.043 1 369 140 54 THR N N 115.722 0.066 1 370 141 55 ARG H H 7.833 0.004 1 371 141 55 ARG HA H 4.796 0.003 1 372 141 55 ARG HB2 H 1.648 0.000 1 373 141 55 ARG HB3 H 1.648 0.000 1 374 141 55 ARG HG2 H 1.361 0.000 1 375 141 55 ARG HG3 H 1.404 0.005 1 376 141 55 ARG HD2 H 2.950 0.000 1 377 141 55 ARG HD3 H 2.965 0.000 1 378 141 55 ARG C C 172.167 0.000 1 379 141 55 ARG CA C 53.283 0.043 1 380 141 55 ARG CB C 31.529 0.024 1 381 141 55 ARG CG C 25.905 0.031 1 382 141 55 ARG CD C 43.584 0.073 1 383 141 55 ARG N N 123.807 0.058 1 384 142 56 PRO HA H 4.135 0.002 1 385 142 56 PRO HB2 H 1.784 0.003 1 386 142 56 PRO HB3 H 2.028 0.005 1 387 142 56 PRO C C 177.927 0.000 1 388 142 56 PRO CA C 62.517 0.037 1 389 142 56 PRO CB C 32.362 0.039 1 390 142 56 PRO CG C 27.762 0.031 1 391 142 56 PRO CD C 50.586 0.061 1 392 143 57 GLY H H 8.717 0.004 1 393 143 57 GLY HA2 H 3.205 0.009 1 394 143 57 GLY HA3 H 4.276 0.007 1 395 143 57 GLY C C 173.670 0.000 1 396 143 57 GLY CA C 45.188 0.040 1 397 143 57 GLY N N 108.963 0.068 1 398 144 58 GLU H H 7.384 0.003 1 399 144 58 GLU HA H 5.593 0.002 1 400 144 58 GLU HB2 H 1.877 0.006 1 401 144 58 GLU HB3 H 2.281 0.004 1 402 144 58 GLU HG2 H 2.111 0.004 1 403 144 58 GLU HG3 H 1.961 0.006 1 404 144 58 GLU C C 175.510 0.000 1 405 144 58 GLU CA C 54.620 0.082 1 406 144 58 GLU CB C 33.859 0.034 1 407 144 58 GLU CG C 37.180 0.107 1 408 144 58 GLU N N 121.911 0.059 1 409 145 59 PHE H H 8.421 0.003 1 410 145 59 PHE HA H 5.715 0.003 1 411 145 59 PHE HB2 H 3.227 0.004 1 412 145 59 PHE HB3 H 2.719 0.006 1 413 145 59 PHE HD1 H 6.899 0.000 3 414 145 59 PHE HD2 H 6.899 0.000 3 415 145 59 PHE HE1 H 6.826 0.000 3 416 145 59 PHE HE2 H 6.826 0.000 3 417 145 59 PHE HZ H 7.211 0.000 1 418 145 59 PHE C C 172.519 0.000 1 419 145 59 PHE CA C 56.733 0.040 1 420 145 59 PHE CB C 43.021 0.043 1 421 145 59 PHE CD1 C 133.154 0.000 3 422 145 59 PHE CD2 C 133.154 0.000 3 423 145 59 PHE CE1 C 130.474 0.000 3 424 145 59 PHE CE2 C 130.474 0.000 3 425 145 59 PHE CZ C 129.583 0.000 1 426 145 59 PHE N N 115.528 0.071 1 427 146 60 THR H H 9.730 0.002 1 428 146 60 THR HA H 4.770 0.003 1 429 146 60 THR HB H 4.012 0.003 1 430 146 60 THR HG2 H 0.928 0.004 1 431 146 60 THR C C 174.332 0.000 1 432 146 60 THR CA C 59.265 0.068 1 433 146 60 THR CB C 71.908 0.095 1 434 146 60 THR CG2 C 22.269 0.159 1 435 146 60 THR N N 111.626 0.075 1 436 147 61 VAL H H 8.335 0.002 1 437 147 61 VAL HA H 4.355 0.001 1 438 147 61 VAL HB H 1.757 0.004 1 439 147 61 VAL HG1 H 0.891 0.000 2 440 147 61 VAL HG2 H 0.872 0.002 2 441 147 61 VAL C C 176.223 0.000 1 442 147 61 VAL CA C 62.524 0.066 1 443 147 61 VAL CB C 34.308 0.016 1 444 147 61 VAL CG1 C 23.076 0.022 2 445 147 61 VAL CG2 C 21.665 0.004 2 446 147 61 VAL N N 121.381 0.053 1 447 150 64 ASN HA H 5.159 0.003 1 448 150 64 ASN HB2 H 3.041 0.003 1 449 150 64 ASN HB3 H 2.663 0.006 1 450 150 64 ASN C C 174.158 0.000 1 451 150 64 ASN CA C 52.289 0.059 1 452 150 64 ASN CB C 40.366 0.029 1 453 151 65 SER H H 7.176 0.003 1 454 151 65 SER HA H 5.672 0.004 1 455 151 65 SER HB2 H 3.736 0.007 1 456 151 65 SER HB3 H 3.797 0.008 1 457 151 65 SER C C 172.495 0.000 1 458 151 65 SER CA C 57.287 0.039 1 459 151 65 SER CB C 67.244 0.070 1 460 151 65 SER N N 110.737 0.059 1 461 152 66 ILE H H 9.030 0.002 1 462 152 66 ILE HA H 4.841 0.001 1 463 152 66 ILE HB H 1.393 0.004 1 464 152 66 ILE HG12 H 1.064 0.007 1 465 152 66 ILE HG13 H 1.580 0.003 1 466 152 66 ILE HG2 H 0.754 0.003 1 467 152 66 ILE HD1 H 0.621 0.004 1 468 152 66 ILE C C 175.518 0.000 1 469 152 66 ILE CA C 60.143 0.066 1 470 152 66 ILE CB C 45.183 0.032 1 471 152 66 ILE CG1 C 29.064 0.019 1 472 152 66 ILE CG2 C 17.499 0.032 1 473 152 66 ILE CD1 C 15.643 0.028 1 474 152 66 ILE N N 120.265 0.059 1 475 153 67 GLU H H 8.529 0.002 1 476 153 67 GLU HA H 5.264 0.002 1 477 153 67 GLU HB2 H 1.867 0.000 1 478 153 67 GLU HB3 H 1.613 0.004 1 479 153 67 GLU HG2 H 2.290 0.001 1 480 153 67 GLU HG3 H 2.037 0.011 1 481 153 67 GLU C C 174.811 0.000 1 482 153 67 GLU CA C 54.582 0.074 1 483 153 67 GLU CB C 31.805 0.039 1 484 153 67 GLU CG C 36.814 0.020 1 485 153 67 GLU N N 126.997 0.054 1 486 154 68 MET H H 9.147 0.002 1 487 154 68 MET HA H 5.573 0.002 1 488 154 68 MET HB2 H 1.938 0.004 1 489 154 68 MET HB3 H 1.600 0.006 1 490 154 68 MET HG2 H 2.107 0.006 1 491 154 68 MET HG3 H 2.188 0.003 1 492 154 68 MET C C 174.341 0.000 1 493 154 68 MET CA C 55.341 0.125 1 494 154 68 MET CB C 38.321 0.022 1 495 154 68 MET CG C 30.367 0.030 1 496 154 68 MET N N 117.753 0.062 1 497 155 69 ILE H H 8.045 0.003 1 498 155 69 ILE HA H 4.834 0.003 1 499 155 69 ILE HB H 1.884 0.008 1 500 155 69 ILE HG12 H 1.921 0.000 1 501 155 69 ILE HG13 H 0.571 0.013 1 502 155 69 ILE HG2 H 0.565 0.000 1 503 155 69 ILE HD1 H 0.431 0.004 1 504 155 69 ILE C C 177.188 0.000 1 505 155 69 ILE CA C 60.814 0.078 1 506 155 69 ILE CB C 37.876 0.100 1 507 155 69 ILE CG1 C 27.292 0.037 1 508 155 69 ILE CG2 C 18.381 0.012 1 509 155 69 ILE CD1 C 12.799 0.044 1 510 155 69 ILE N N 120.324 0.041 1 511 156 70 ARG H H 9.234 0.004 1 512 156 70 ARG HA H 4.480 0.002 1 513 156 70 ARG HB2 H 1.994 0.005 1 514 156 70 ARG HB3 H 1.447 0.000 1 515 156 70 ARG HG2 H 1.750 0.002 1 516 156 70 ARG HG3 H 1.924 0.000 1 517 156 70 ARG HD2 H 3.291 0.000 1 518 156 70 ARG HD3 H 2.620 0.003 1 519 156 70 ARG C C 176.489 0.000 1 520 156 70 ARG CA C 57.043 0.064 1 521 156 70 ARG CB C 31.624 0.084 1 522 156 70 ARG CG C 26.395 0.023 1 523 156 70 ARG CD C 42.928 0.036 1 524 156 70 ARG N N 130.516 0.077 1 525 157 71 ARG H H 8.201 0.006 1 526 157 71 ARG HA H 4.361 0.000 1 527 157 71 ARG CA C 56.168 0.081 1 528 157 71 ARG CB C 30.627 0.000 1 529 157 71 ARG N N 124.474 0.077 1 530 158 72 PRO HA H 4.092 0.003 1 531 158 72 PRO HB2 H 1.800 0.006 1 532 158 72 PRO HB3 H 2.106 0.004 1 533 158 72 PRO HG2 H 1.925 0.004 1 534 158 72 PRO HG3 H 1.925 0.004 1 535 158 72 PRO HD2 H 3.597 0.000 1 536 158 72 PRO HD3 H 3.429 0.000 1 537 158 72 PRO C C 176.717 0.000 1 538 158 72 PRO CA C 62.752 0.048 1 539 158 72 PRO CB C 32.463 0.016 1 540 158 72 PRO CG C 27.461 0.046 1 541 158 72 PRO CD C 50.372 0.064 1 542 159 73 PHE H H 8.224 0.005 1 543 159 73 PHE HA H 4.418 0.003 1 544 159 73 PHE HB2 H 2.637 0.005 1 545 159 73 PHE HB3 H 2.637 0.005 1 546 159 73 PHE HD1 H 6.740 0.000 3 547 159 73 PHE HD2 H 6.740 0.000 3 548 159 73 PHE HE1 H 6.884 0.000 3 549 159 73 PHE HE2 H 6.884 0.000 3 550 159 73 PHE HZ H 6.918 0.000 1 551 159 73 PHE C C 175.083 0.000 1 552 159 73 PHE CA C 56.609 0.039 1 553 159 73 PHE CB C 40.189 0.046 1 554 159 73 PHE CD1 C 131.933 0.000 3 555 159 73 PHE CD2 C 131.933 0.000 3 556 159 73 PHE CE1 C 130.746 0.000 3 557 159 73 PHE CE2 C 130.746 0.000 3 558 159 73 PHE CZ C 129.702 0.000 1 559 159 73 PHE N N 119.637 0.056 1 560 160 74 ASP H H 8.002 0.013 1 561 160 74 ASP HA H 4.521 0.003 1 562 160 74 ASP HB2 H 2.192 0.006 1 563 160 74 ASP HB3 H 2.371 0.005 1 564 160 74 ASP CA C 54.037 0.075 1 565 160 74 ASP CB C 40.773 0.196 1 566 160 74 ASP N N 123.047 0.052 1 567 161 75 PHE H H 7.958 0.002 1 568 161 75 PHE HA H 4.767 0.003 1 569 161 75 PHE HB2 H 3.125 0.009 1 570 161 75 PHE HB3 H 2.888 0.002 1 571 161 75 PHE HD1 H 7.135 0.000 3 572 161 75 PHE HD2 H 7.135 0.000 3 573 161 75 PHE CA C 55.913 0.050 1 574 161 75 PHE CB C 39.052 0.042 1 575 161 75 PHE CD1 C 132.106 0.000 3 576 161 75 PHE CD2 C 132.106 0.000 3 577 161 75 PHE N N 122.818 0.051 1 578 162 76 PRO HA H 4.096 0.004 1 579 162 76 PRO HB2 H 2.166 0.007 1 580 162 76 PRO HB3 H 1.729 0.008 1 581 162 76 PRO HG2 H 1.840 0.004 1 582 162 76 PRO HG3 H 1.934 0.004 1 583 162 76 PRO HD2 H 3.550 0.000 1 584 162 76 PRO HD3 H 3.726 0.000 1 585 162 76 PRO C C 177.559 0.000 1 586 162 76 PRO CA C 65.378 0.077 1 587 162 76 PRO CB C 31.871 0.054 1 588 162 76 PRO CG C 27.842 0.064 1 589 162 76 PRO CD C 50.533 0.053 1 590 163 77 ASP H H 8.212 0.004 1 591 163 77 ASP HA H 4.438 0.002 1 592 163 77 ASP HB2 H 2.569 0.005 1 593 163 77 ASP HB3 H 2.569 0.005 1 594 163 77 ASP C C 176.563 0.000 1 595 163 77 ASP CA C 54.030 0.072 1 596 163 77 ASP CB C 41.154 0.059 1 597 163 77 ASP N N 114.143 0.061 1 598 164 78 SER H H 7.428 0.002 1 599 164 78 SER HB2 H 3.627 0.000 1 600 164 78 SER HB3 H 3.627 0.000 1 601 164 78 SER C C 173.469 0.000 1 602 164 78 SER CA C 58.676 0.053 1 603 164 78 SER CB C 64.370 0.013 1 604 164 78 SER N N 114.703 0.061 1 605 165 79 LYS H H 8.358 0.003 1 606 165 79 LYS HA H 4.493 0.003 1 607 165 79 LYS HB2 H 1.634 0.016 1 608 165 79 LYS HB3 H 1.665 0.016 1 609 165 79 LYS HG2 H 1.172 0.000 1 610 165 79 LYS HG3 H 1.172 0.000 1 611 165 79 LYS HD2 H 1.487 0.000 1 612 165 79 LYS HD3 H 1.487 0.000 1 613 165 79 LYS HE2 H 2.786 0.000 1 614 165 79 LYS HE3 H 2.786 0.000 1 615 165 79 LYS C C 176.701 0.000 1 616 165 79 LYS CA C 55.976 0.016 1 617 165 79 LYS CB C 33.416 0.065 1 618 165 79 LYS CG C 24.809 0.000 1 619 165 79 LYS CD C 29.129 0.045 1 620 165 79 LYS CE C 42.271 0.019 1 621 165 79 LYS N N 125.373 0.052 1 622 166 80 GLU H H 8.111 0.004 1 623 166 80 GLU HA H 4.281 0.001 1 624 166 80 GLU HB2 H 1.772 0.007 1 625 166 80 GLU HB3 H 1.437 0.007 1 626 166 80 GLU HG2 H 2.060 0.008 1 627 166 80 GLU HG3 H 2.068 0.000 1 628 166 80 GLU C C 176.965 0.000 1 629 166 80 GLU CA C 56.001 0.052 1 630 166 80 GLU CB C 32.591 0.074 1 631 166 80 GLU CG C 36.288 0.117 1 632 166 80 GLU N N 123.032 0.053 1 633 167 81 GLY H H 8.239 0.005 1 634 167 81 GLY HA2 H 3.560 0.006 1 635 167 81 GLY HA3 H 3.910 0.010 1 636 167 81 GLY C C 174.029 0.000 1 637 167 81 GLY CA C 44.336 0.115 1 638 167 81 GLY N N 110.230 0.062 1 639 168 82 GLN H H 8.287 0.003 1 640 168 82 GLN HA H 4.397 0.001 1 641 168 82 GLN HB2 H 1.858 0.015 1 642 168 82 GLN HB3 H 1.826 0.017 1 643 168 82 GLN HG2 H 2.060 0.000 1 644 168 82 GLN HG3 H 2.114 0.000 1 645 168 82 GLN C C 176.166 0.000 1 646 168 82 GLN CA C 55.959 0.032 1 647 168 82 GLN CB C 29.648 0.024 1 648 168 82 GLN CG C 33.421 0.014 1 649 168 82 GLN N N 119.605 0.058 1 650 169 83 VAL H H 7.455 0.002 1 651 169 83 VAL HA H 4.350 0.003 1 652 169 83 VAL HB H 1.869 0.001 1 653 169 83 VAL HG1 H 0.926 0.001 2 654 169 83 VAL HG2 H 0.926 0.001 2 655 169 83 VAL C C 173.923 0.000 1 656 169 83 VAL CA C 61.242 0.077 1 657 169 83 VAL CB C 36.209 0.039 1 658 169 83 VAL CG1 C 21.424 0.000 2 659 169 83 VAL CG2 C 21.424 0.000 2 660 169 83 VAL N N 122.419 0.055 1 661 170 84 ARG H H 9.128 0.002 1 662 170 84 ARG HA H 5.146 0.004 1 663 170 84 ARG HB2 H 1.627 0.000 1 664 170 84 ARG HB3 H 1.723 0.003 1 665 170 84 ARG HG2 H 1.377 0.005 1 666 170 84 ARG HG3 H 1.523 0.004 1 667 170 84 ARG HD2 H 3.024 0.000 1 668 170 84 ARG HD3 H 2.966 0.000 1 669 170 84 ARG C C 174.713 0.000 1 670 170 84 ARG CA C 55.010 0.058 1 671 170 84 ARG CB C 31.305 0.031 1 672 170 84 ARG CG C 28.272 0.017 1 673 170 84 ARG CD C 43.849 0.039 1 674 170 84 ARG N N 129.612 0.060 1 675 171 85 ALA H H 8.929 0.003 1 676 171 85 ALA HA H 5.457 0.003 1 677 171 85 ALA HB H 0.605 0.004 1 678 171 85 ALA C C 175.158 0.000 1 679 171 85 ALA CA C 49.791 0.039 1 680 171 85 ALA CB C 23.503 0.022 1 681 171 85 ALA N N 128.480 0.059 1 682 172 86 ARG H H 8.915 0.003 1 683 172 86 ARG HA H 5.069 0.002 1 684 172 86 ARG HB2 H 1.369 0.001 1 685 172 86 ARG HB3 H 1.773 0.003 1 686 172 86 ARG HG2 H 1.025 0.004 1 687 172 86 ARG HG3 H 1.025 0.004 1 688 172 86 ARG HD2 H 3.021 0.000 1 689 172 86 ARG HD3 H 3.021 0.000 1 690 172 86 ARG C C 175.768 0.000 1 691 172 86 ARG CA C 54.307 0.093 1 692 172 86 ARG CB C 32.417 0.026 1 693 172 86 ARG CG C 28.559 0.117 1 694 172 86 ARG CD C 43.060 0.051 1 695 172 86 ARG N N 120.573 0.054 1 696 173 87 LEU H H 9.714 0.004 1 697 173 87 LEU HA H 4.737 0.003 1 698 173 87 LEU HB2 H 0.984 0.005 1 699 173 87 LEU HB3 H 1.494 0.005 1 700 173 87 LEU HG H 1.183 0.000 1 701 173 87 LEU HD1 H 0.421 0.004 2 702 173 87 LEU HD2 H 0.421 0.004 2 703 173 87 LEU C C 175.390 0.000 1 704 173 87 LEU CA C 54.296 0.106 1 705 173 87 LEU CB C 42.630 0.032 1 706 173 87 LEU CG C 28.999 0.048 1 707 173 87 LEU CD1 C 26.357 0.022 1 708 173 87 LEU CD2 C 24.969 0.039 1 709 173 87 LEU N N 133.895 0.042 1 710 174 88 THR H H 8.255 0.005 1 711 174 88 THR HA H 4.527 0.004 1 712 174 88 THR HB H 3.859 0.003 1 713 174 88 THR HG2 H 1.013 0.003 1 714 174 88 THR C C 173.454 0.000 1 715 174 88 THR CA C 62.230 0.043 1 716 174 88 THR CB C 69.829 0.062 1 717 174 88 THR CG2 C 21.390 0.068 1 718 174 88 THR N N 118.120 0.045 1 719 175 89 PHE H H 8.352 0.004 1 720 175 89 PHE HA H 4.648 0.006 1 721 175 89 PHE HB2 H 2.628 0.005 1 722 175 89 PHE HB3 H 3.016 0.008 1 723 175 89 PHE HD1 H 6.954 0.000 3 724 175 89 PHE HD2 H 6.954 0.000 3 725 175 89 PHE HE1 H 6.745 0.000 3 726 175 89 PHE HE2 H 6.745 0.000 3 727 175 89 PHE HZ H 6.591 0.000 1 728 175 89 PHE C C 175.106 0.000 1 729 175 89 PHE CA C 57.890 0.065 1 730 175 89 PHE CB C 41.821 0.034 1 731 175 89 PHE CD1 C 132.633 0.000 3 732 175 89 PHE CD2 C 132.633 0.000 3 733 175 89 PHE CE1 C 130.730 0.000 3 734 175 89 PHE CE2 C 130.730 0.000 3 735 175 89 PHE CZ C 127.805 0.000 1 736 175 89 PHE N N 124.647 0.058 1 737 176 90 ASP H H 8.604 0.014 1 738 176 90 ASP HA H 4.650 0.001 1 739 176 90 ASP HB2 H 2.307 0.012 1 740 176 90 ASP HB3 H 2.236 0.008 1 741 176 90 ASP C C 176.526 0.000 1 742 176 90 ASP CA C 53.004 0.064 1 743 176 90 ASP CB C 42.196 0.174 1 744 176 90 ASP N N 122.939 0.056 1 745 177 91 GLY H H 8.724 0.004 1 746 177 91 GLY HA2 H 3.830 0.002 1 747 177 91 GLY HA3 H 3.494 0.004 1 748 177 91 GLY C C 174.147 0.000 1 749 177 91 GLY CA C 47.405 0.043 1 750 177 91 GLY N N 114.724 0.049 1 751 178 92 ASP H H 8.601 0.008 1 752 178 92 ASP HA H 4.288 0.002 1 753 178 92 ASP HB2 H 2.599 0.005 1 754 178 92 ASP HB3 H 2.514 0.007 1 755 178 92 ASP C C 174.874 0.000 1 756 178 92 ASP CA C 54.011 0.167 1 757 178 92 ASP CB C 40.430 0.115 1 758 178 92 ASP N N 127.521 0.059 1 759 179 93 HIS H H 7.551 0.002 1 760 179 93 HIS HA H 5.274 0.008 1 761 179 93 HIS HB2 H 2.918 0.005 1 762 179 93 HIS HB3 H 2.768 0.005 1 763 179 93 HIS C C 173.811 0.000 1 764 179 93 HIS CA C 54.758 0.110 1 765 179 93 HIS CB C 32.022 0.111 1 766 179 93 HIS N N 113.955 0.155 1 767 180 94 LEU H H 8.253 0.004 1 768 180 94 LEU HA H 3.691 0.005 1 769 180 94 LEU HB2 H 1.012 0.004 1 770 180 94 LEU HB3 H 1.672 0.008 1 771 180 94 LEU HG H 0.817 0.000 1 772 180 94 LEU HD1 H 0.014 0.006 2 773 180 94 LEU HD2 H 0.402 0.000 2 774 180 94 LEU C C 175.241 0.000 1 775 180 94 LEU CA C 54.791 0.111 1 776 180 94 LEU CB C 42.948 0.074 1 777 180 94 LEU CG C 26.887 0.064 1 778 180 94 LEU CD1 C 23.656 0.007 2 779 180 94 LEU CD2 C 23.663 0.000 2 780 180 94 LEU N N 124.629 0.074 1 781 181 95 ALA H H 9.076 0.013 1 782 181 95 ALA HA H 4.482 0.005 1 783 181 95 ALA HB H 1.127 0.005 1 784 181 95 ALA C C 177.886 0.000 1 785 181 95 ALA CA C 54.118 0.131 1 786 181 95 ALA CB C 20.323 0.023 1 787 181 95 ALA N N 132.649 0.054 1 788 182 96 THR H H 7.013 0.002 1 789 182 96 THR HA H 4.444 0.001 1 790 182 96 THR HB H 3.791 0.003 1 791 182 96 THR HG2 H 0.847 0.000 1 792 182 96 THR C C 172.725 0.000 1 793 182 96 THR CA C 59.142 0.052 1 794 182 96 THR CB C 73.926 0.050 1 795 182 96 THR CG2 C 21.989 0.036 1 796 182 96 THR N N 103.736 0.089 1 797 183 97 ILE H H 9.025 0.005 1 798 183 97 ILE HA H 4.349 0.002 1 799 183 97 ILE HB H 1.565 0.004 1 800 183 97 ILE HG12 H 0.382 0.002 1 801 183 97 ILE HG13 H 1.003 0.000 1 802 183 97 ILE HG2 H -0.127 0.006 1 803 183 97 ILE HD1 H 0.263 0.004 1 804 183 97 ILE C C 175.171 0.000 1 805 183 97 ILE CA C 61.106 0.075 1 806 183 97 ILE CB C 39.814 0.047 1 807 183 97 ILE CG1 C 27.778 0.019 1 808 183 97 ILE CG2 C 18.350 0.017 1 809 183 97 ILE CD1 C 15.089 0.030 1 810 183 97 ILE N N 122.239 0.057 1 811 184 98 VAL H H 8.798 0.006 1 812 184 98 VAL HA H 4.477 0.003 1 813 184 98 VAL HB H 1.576 0.005 1 814 184 98 VAL HG1 H 0.475 0.005 2 815 184 98 VAL HG2 H 0.621 0.007 2 816 184 98 VAL C C 175.800 0.000 1 817 184 98 VAL CA C 60.436 0.068 1 818 184 98 VAL CB C 36.685 0.009 1 819 184 98 VAL CG1 C 20.841 0.024 2 820 184 98 VAL CG2 C 22.364 0.043 2 821 184 98 VAL N N 125.694 0.061 1 822 185 99 ASN H H 8.435 0.003 1 823 185 99 ASN HA H 4.553 0.001 1 824 185 99 ASN HB2 H 2.104 0.007 1 825 185 99 ASN HB3 H 3.565 0.004 1 826 185 99 ASN C C 176.936 0.000 1 827 185 99 ASN CA C 52.634 0.048 1 828 185 99 ASN CB C 37.852 0.088 1 829 185 99 ASN N N 124.620 0.059 1 830 186 100 MET H H 9.048 0.003 1 831 186 100 MET HA H 3.819 0.001 1 832 186 100 MET HB2 H 1.416 0.004 1 833 186 100 MET HB3 H 1.416 0.004 1 834 186 100 MET HG2 H 2.136 0.000 1 835 186 100 MET HG3 H 2.136 0.000 1 836 186 100 MET HE H 1.764 0.000 1 837 186 100 MET C C 177.844 0.000 1 838 186 100 MET CA C 58.240 0.053 1 839 186 100 MET CB C 33.553 0.023 1 840 186 100 MET CG C 33.162 0.000 1 841 186 100 MET CE C 15.921 0.000 1 842 186 100 MET N N 126.543 0.055 1 843 187 101 GLU H H 8.560 0.002 1 844 187 101 GLU HA H 4.022 0.001 1 845 187 101 GLU HB2 H 1.925 0.013 1 846 187 101 GLU HB3 H 1.838 0.009 1 847 187 101 GLU HG2 H 2.120 0.012 1 848 187 101 GLU HG3 H 2.214 0.007 1 849 187 101 GLU C C 177.726 0.000 1 850 187 101 GLU CA C 58.167 0.060 1 851 187 101 GLU CB C 29.909 0.034 1 852 187 101 GLU CG C 36.852 0.099 1 853 187 101 GLU N N 117.600 0.049 1 854 188 102 ASN H H 6.557 0.003 1 855 188 102 ASN HA H 4.574 0.001 1 856 188 102 ASN HB2 H 2.466 0.003 1 857 188 102 ASN HB3 H 2.931 0.003 1 858 188 102 ASN C C 175.994 0.000 1 859 188 102 ASN CA C 51.981 0.074 1 860 188 102 ASN CB C 39.042 0.050 1 861 188 102 ASN N N 112.226 0.059 1 862 189 103 ASN H H 8.348 0.003 1 863 189 103 ASN HA H 4.027 0.000 1 864 189 103 ASN HB2 H 2.850 0.004 1 865 189 103 ASN HB3 H 2.586 0.003 1 866 189 103 ASN C C 174.776 0.000 1 867 189 103 ASN CA C 55.054 0.067 1 868 189 103 ASN CB C 38.053 0.074 1 869 189 103 ASN N N 115.934 0.055 1 870 190 104 ARG H H 7.842 0.004 1 871 190 104 ARG HA H 4.125 0.000 1 872 190 104 ARG HB2 H 1.407 0.000 1 873 190 104 ARG HB3 H 1.407 0.000 1 874 190 104 ARG HG2 H 1.253 0.000 1 875 190 104 ARG HG3 H 1.272 0.007 1 876 190 104 ARG HD2 H 2.867 0.002 1 877 190 104 ARG HD3 H 2.867 0.002 1 878 190 104 ARG C C 176.950 0.000 1 879 190 104 ARG CA C 56.102 0.065 1 880 190 104 ARG CB C 31.052 0.087 1 881 190 104 ARG CG C 27.640 0.181 1 882 190 104 ARG CD C 43.445 0.048 1 883 190 104 ARG N N 119.572 0.058 1 884 191 105 GLN H H 8.569 0.004 1 885 191 105 GLN HA H 4.478 0.001 1 886 191 105 GLN HB2 H 1.915 0.000 1 887 191 105 GLN HB3 H 1.693 0.003 1 888 191 105 GLN HG2 H 2.313 0.003 1 889 191 105 GLN HG3 H 2.025 0.003 1 890 191 105 GLN C C 177.668 0.000 1 891 191 105 GLN CA C 55.931 0.068 1 892 191 105 GLN CB C 29.312 0.052 1 893 191 105 GLN CG C 34.454 0.025 1 894 191 105 GLN N N 122.883 0.086 1 895 192 106 PHE H H 8.867 0.004 1 896 192 106 PHE HA H 4.530 0.003 1 897 192 106 PHE HB2 H 3.022 0.005 1 898 192 106 PHE HB3 H 2.377 0.005 1 899 192 106 PHE HD1 H 7.030 0.000 3 900 192 106 PHE HD2 H 7.030 0.000 3 901 192 106 PHE HE1 H 7.069 0.000 3 902 192 106 PHE HE2 H 7.069 0.000 3 903 192 106 PHE HZ H 6.790 0.000 1 904 192 106 PHE C C 176.962 0.000 1 905 192 106 PHE CA C 57.725 0.045 1 906 192 106 PHE CB C 40.563 0.039 1 907 192 106 PHE CD1 C 132.445 0.000 3 908 192 106 PHE CD2 C 132.445 0.000 3 909 192 106 PHE CE1 C 131.175 0.000 3 910 192 106 PHE CE2 C 131.175 0.000 3 911 192 106 PHE CZ C 129.181 0.000 1 912 192 106 PHE N N 122.083 0.065 1 913 193 107 GLY HA2 H 3.962 0.000 1 914 193 107 GLY HA3 H 3.624 0.003 1 915 193 107 GLY C C 173.688 0.000 1 916 193 107 GLY CA C 45.536 0.040 1 917 194 108 PHE H H 7.350 0.002 1 918 194 108 PHE HA H 4.865 0.005 1 919 194 108 PHE HB2 H 2.948 0.009 1 920 194 108 PHE HB3 H 2.948 0.009 1 921 194 108 PHE HD1 H 6.972 0.000 3 922 194 108 PHE HD2 H 6.972 0.000 3 923 194 108 PHE HE1 H 6.954 0.000 3 924 194 108 PHE HE2 H 6.954 0.000 3 925 194 108 PHE C C 174.469 0.000 1 926 194 108 PHE CA C 57.084 0.034 1 927 194 108 PHE CB C 41.383 0.066 1 928 194 108 PHE CD1 C 132.175 0.000 3 929 194 108 PHE CD2 C 132.175 0.000 3 930 194 108 PHE CE1 C 130.870 0.000 3 931 194 108 PHE CE2 C 130.870 0.000 3 932 194 108 PHE N N 116.333 0.066 1 933 195 109 PHE H H 8.728 0.007 1 934 195 109 PHE HA H 4.267 0.004 1 935 195 109 PHE HB2 H 2.112 0.006 1 936 195 109 PHE HB3 H 2.401 0.001 1 937 195 109 PHE HD1 H 6.085 0.000 3 938 195 109 PHE HD2 H 6.085 0.000 3 939 195 109 PHE HE1 H 6.561 0.000 3 940 195 109 PHE HE2 H 6.561 0.000 3 941 195 109 PHE HZ H 6.500 0.000 1 942 195 109 PHE C C 173.003 0.000 1 943 195 109 PHE CA C 57.397 0.046 1 944 195 109 PHE CB C 43.657 0.031 1 945 195 109 PHE CD1 C 131.172 0.000 3 946 195 109 PHE CD2 C 131.172 0.000 3 947 195 109 PHE CE1 C 130.510 0.000 3 948 195 109 PHE CE2 C 130.510 0.000 3 949 195 109 PHE CZ C 128.515 0.000 1 950 195 109 PHE N N 126.999 0.066 1 951 196 110 ARG H H 7.783 0.006 1 952 196 110 ARG HA H 4.564 0.000 1 953 196 110 ARG HB2 H 1.330 0.004 1 954 196 110 ARG HB3 H 1.328 0.005 1 955 196 110 ARG HG2 H 1.309 0.000 1 956 196 110 ARG HG3 H 1.309 0.000 1 957 196 110 ARG HD2 H 2.842 0.004 1 958 196 110 ARG HD3 H 2.776 0.003 1 959 196 110 ARG C C 175.522 0.000 1 960 196 110 ARG CA C 55.735 0.056 1 961 196 110 ARG CB C 32.200 0.056 1 962 196 110 ARG CG C 27.381 0.000 1 963 196 110 ARG CD C 43.772 0.013 1 964 196 110 ARG N N 127.788 0.054 1 965 197 111 LEU H H 8.399 0.008 1 966 197 111 LEU HA H 4.174 0.002 1 967 197 111 LEU HB2 H 1.316 0.015 1 968 197 111 LEU HB3 H 1.284 0.009 1 969 197 111 LEU HG H 1.276 0.010 1 970 197 111 LEU HD1 H 0.438 0.006 2 971 197 111 LEU HD2 H 0.395 0.005 2 972 197 111 LEU C C 175.356 0.000 1 973 197 111 LEU CA C 53.920 0.069 1 974 197 111 LEU CB C 44.301 0.054 1 975 197 111 LEU CG C 26.802 0.027 1 976 197 111 LEU CD1 C 25.321 0.022 2 977 197 111 LEU CD2 C 24.171 0.103 2 978 197 111 LEU N N 121.946 0.069 1 979 198 112 ASP H H 8.586 0.012 1 980 198 112 ASP HA H 4.551 0.003 1 981 198 112 ASP HB2 H 2.237 0.000 1 982 198 112 ASP HB3 H 2.026 0.003 1 983 198 112 ASP CA C 51.261 0.052 1 984 198 112 ASP CB C 41.499 0.013 1 985 198 112 ASP N N 120.726 0.095 1 986 199 113 PRO HA H 4.207 0.005 1 987 199 113 PRO HB2 H 2.083 0.017 1 988 199 113 PRO HB3 H 1.680 0.006 1 989 199 113 PRO HG2 H 1.742 0.010 1 990 199 113 PRO HG3 H 1.831 0.014 1 991 199 113 PRO HD2 H 3.658 0.003 1 992 199 113 PRO HD3 H 3.438 0.006 1 993 199 113 PRO C C 177.361 0.000 1 994 199 113 PRO CA C 63.164 0.031 1 995 199 113 PRO CB C 32.165 0.028 1 996 199 113 PRO CG C 27.488 0.040 1 997 199 113 PRO CD C 51.164 0.009 1 998 200 114 ARG H H 8.320 0.019 1 999 200 114 ARG HA H 4.115 0.002 1 1000 200 114 ARG HB2 H 1.609 0.025 1 1001 200 114 ARG HB3 H 1.641 0.000 1 1002 200 114 ARG HG2 H 1.508 0.000 1 1003 200 114 ARG HG3 H 1.435 0.000 1 1004 200 114 ARG HD2 H 3.003 0.003 1 1005 200 114 ARG HD3 H 3.003 0.003 1 1006 200 114 ARG CA C 56.450 0.034 1 1007 200 114 ARG CB C 30.987 0.090 1 1008 200 114 ARG CG C 27.236 0.000 1 1009 200 114 ARG CD C 43.464 0.026 1 1010 200 114 ARG N N 122.559 0.116 1 stop_ save_