data_25768 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Outer Membrane Protein G from Pseudomonas aeruginosa ; _BMRB_accession_number 25768 _BMRB_flat_file_name bmr25768.str _Entry_type original _Submission_date 2015-08-26 _Accession_date 2015-08-26 _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 Kucharska Iga . . 2 Seelheim Patrick . . 3 Edrington Thomas C. . 4 Liang Binyong . . 5 Tamm Lukas K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 181 "13C chemical shifts" 558 "15N chemical shifts" 181 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-28 original BMRB . stop_ _Original_release_date 2015-12-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; OprG Harnesses the Dynamics of its Extracellular Loops to Transport Small Amino Acids across the Outer Membrane of Pseudomonas aeruginosa ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26655471 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kucharska Iga . . 2 Seelheim Patrick . . 3 Edrington Thomas C. . 4 Liang Binyong . . 5 Tamm Lukas K. . stop_ _Journal_abbreviation Structure _Journal_volume 23 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2234 _Page_last 2245 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Outer Membrane Protein G from Pseudomonas aeruginosa' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 22885.924 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 215 _Mol_residue_sequence ; MHKAGDFIIRGGFATVDPDD SSSDIKLDGAKQRGTKATVD SDTQLGLTFTYMFADKWGVE LVAATPFNHQVDVKGLGPGL DGKLADIKQLPPTLLLQYYP MGGTNSAFQPYGGLGVNYTT FFDEDLASNRKAQGFSSMKL QDSWGLAGELGFDYMLNEHA LFNMAVWYMDIDTKASINGP SALGVNKTKVDVDVDPWVYM IGFGYKFLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 HIS 3 3 LYS 4 4 ALA 5 5 GLY 6 6 ASP 7 7 PHE 8 8 ILE 9 9 ILE 10 10 ARG 11 11 GLY 12 12 GLY 13 13 PHE 14 14 ALA 15 15 THR 16 16 VAL 17 17 ASP 18 18 PRO 19 19 ASP 20 20 ASP 21 21 SER 22 22 SER 23 23 SER 24 24 ASP 25 25 ILE 26 26 LYS 27 27 LEU 28 28 ASP 29 29 GLY 30 30 ALA 31 31 LYS 32 32 GLN 33 33 ARG 34 34 GLY 35 35 THR 36 36 LYS 37 37 ALA 38 38 THR 39 39 VAL 40 40 ASP 41 41 SER 42 42 ASP 43 43 THR 44 44 GLN 45 45 LEU 46 46 GLY 47 47 LEU 48 48 THR 49 49 PHE 50 50 THR 51 51 TYR 52 52 MET 53 53 PHE 54 54 ALA 55 55 ASP 56 56 LYS 57 57 TRP 58 58 GLY 59 59 VAL 60 60 GLU 61 61 LEU 62 62 VAL 63 63 ALA 64 64 ALA 65 65 THR 66 66 PRO 67 67 PHE 68 68 ASN 69 69 HIS 70 70 GLN 71 71 VAL 72 72 ASP 73 73 VAL 74 74 LYS 75 75 GLY 76 76 LEU 77 77 GLY 78 78 PRO 79 79 GLY 80 80 LEU 81 81 ASP 82 82 GLY 83 83 LYS 84 84 LEU 85 85 ALA 86 86 ASP 87 87 ILE 88 88 LYS 89 89 GLN 90 90 LEU 91 91 PRO 92 92 PRO 93 93 THR 94 94 LEU 95 95 LEU 96 96 LEU 97 97 GLN 98 98 TYR 99 99 TYR 100 100 PRO 101 101 MET 102 102 GLY 103 103 GLY 104 104 THR 105 105 ASN 106 106 SER 107 107 ALA 108 108 PHE 109 109 GLN 110 110 PRO 111 111 TYR 112 112 GLY 113 113 GLY 114 114 LEU 115 115 GLY 116 116 VAL 117 117 ASN 118 118 TYR 119 119 THR 120 120 THR 121 121 PHE 122 122 PHE 123 123 ASP 124 124 GLU 125 125 ASP 126 126 LEU 127 127 ALA 128 128 SER 129 129 ASN 130 130 ARG 131 131 LYS 132 132 ALA 133 133 GLN 134 134 GLY 135 135 PHE 136 136 SER 137 137 SER 138 138 MET 139 139 LYS 140 140 LEU 141 141 GLN 142 142 ASP 143 143 SER 144 144 TRP 145 145 GLY 146 146 LEU 147 147 ALA 148 148 GLY 149 149 GLU 150 150 LEU 151 151 GLY 152 152 PHE 153 153 ASP 154 154 TYR 155 155 MET 156 156 LEU 157 157 ASN 158 158 GLU 159 159 HIS 160 160 ALA 161 161 LEU 162 162 PHE 163 163 ASN 164 164 MET 165 165 ALA 166 166 VAL 167 167 TRP 168 168 TYR 169 169 MET 170 170 ASP 171 171 ILE 172 172 ASP 173 173 THR 174 174 LYS 175 175 ALA 176 176 SER 177 177 ILE 178 178 ASN 179 179 GLY 180 180 PRO 181 181 SER 182 182 ALA 183 183 LEU 184 184 GLY 185 185 VAL 186 186 ASN 187 187 LYS 188 188 THR 189 189 LYS 190 190 VAL 191 191 ASP 192 192 VAL 193 193 ASP 194 194 VAL 195 195 ASP 196 196 PRO 197 197 TRP 198 198 VAL 199 199 TYR 200 200 MET 201 201 ILE 202 202 GLY 203 203 PHE 204 204 GLY 205 205 TYR 206 206 LYS 207 207 PHE 208 208 LEU 209 209 GLU 210 210 HIS 211 211 HIS 212 212 HIS 213 213 HIS 214 214 HIS 215 215 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity g-proteobacteria 287 Bacteria . Pseudomonas aeruginosa 879793 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . Pet30a+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 1,2-dihexanoyl-sn-glycero-3-phosphocholine 0.9 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 1,2-dihexanoyl-sn-glycero-3-phosphocholine 0.9 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version Talos+ loop_ _Vendor _Address _Electronic_address 'Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax' . . stop_ loop_ _Task 'Prediction of Protein Backbone Torsion Angles from NMR Chemical Shifts' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller' . . stop_ loop_ _Task 'NMR assignments' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, A.T et al' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Bruker_TopSpin _Saveframe_category software _Name Bruker_TopSpin _Version 2.1.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H_15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N TROSY' _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCB' _Sample_label $sample_1 save_ save_3D_HNCA(CO)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA(CO)' _Sample_label $sample_1 save_ save_2D_1H_15N_TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N TROSY' _Sample_label $sample_2 save_ save_3D_15N_1H_1H_NOESY_TROSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N 1H 1H NOESY TROSY' _Sample_label $sample_1 save_ save_4D_15N_1H_15N_HSQC_NOESY_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N 1H 15N HSQC NOESY 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 pH 6.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H 15N TROSY' '3D HNCO' '3D HNCA' '3D HNCB' '3D HNCA(CO)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 2 2 HIS C C 175.31 0.0018 1 2 3 3 LYS H H 8.62 0.0010 1 3 3 3 LYS C C 173.49 0.0010 1 4 3 3 LYS CA C 55.05 0.0050 1 5 3 3 LYS CB C 35.38 0.0180 1 6 3 3 LYS N N 122.08 0.0310 1 7 4 4 ALA H H 8.58 0.0010 1 8 4 4 ALA C C 178.19 0.0010 1 9 4 4 ALA CA C 53.48 0.0010 1 10 4 4 ALA CB C 18.14 0.0020 1 11 4 4 ALA N N 120.86 0.0310 1 12 5 5 GLY H H 9.21 0.0010 1 13 5 5 GLY C C 173.83 0.0180 1 14 5 5 GLY CA C 44.88 0.0030 1 15 5 5 GLY N N 112.89 0.0320 1 16 6 6 ASP H H 7.62 0.0010 1 17 6 6 ASP C C 174.38 0.0040 1 18 6 6 ASP CA C 55.79 0.0310 1 19 6 6 ASP CB C 41.76 0.0070 1 20 6 6 ASP N N 121.59 0.0270 1 21 7 7 PHE H H 8.25 0.0020 1 22 7 7 PHE C C 174.05 0.0120 1 23 7 7 PHE CA C 56.11 0.0120 1 24 7 7 PHE CB C 42.55 0.0000 1 25 7 7 PHE N N 120.86 0.0050 1 26 8 8 ILE H H 9.23 0.0000 1 27 8 8 ILE C C 174 0.0050 1 28 8 8 ILE CA C 61.16 0.0030 1 29 8 8 ILE CB C 42.66 0.0440 1 30 8 8 ILE N N 127.95 0.0630 1 31 9 9 ILE H H 8.58 0.001 1 32 9 9 ILE C C 173.63 0.0099 1 33 9 9 ILE CA C 59.6 0.004 1 34 9 9 ILE CB C 41.18 0.005 1 35 9 9 ILE N N 125.38 0.018 1 36 10 10 ARG H H 9.23 0.001 1 37 10 10 ARG C C 175.03 0.0099 1 38 10 10 ARG CA C 53.92 0.004 1 39 10 10 ARG CB C 31.88 0.004 1 40 10 10 ARG N N 124.95 0.021 1 41 11 11 GLY H H 8.78 0.002 1 42 11 11 GLY C C 172.09 0.012 1 43 11 11 GLY CA C 44.46 0.007 1 44 11 11 GLY N N 105.65 0.018 1 45 12 12 GLY H H 8.51 0.002 1 46 12 12 GLY C C 171.46 0.009 1 47 12 12 GLY CA C 46.63 0.001 1 48 12 12 GLY N N 107.8 0.016 1 49 13 13 PHE H H 8.61 0.0022 1 50 13 13 PHE C C 174.19 0.0099 1 51 13 13 PHE CA C 56.34 0.0018 1 52 13 13 PHE CB C 41.09 0.001 1 53 13 13 PHE N N 119.9 0.045 1 54 14 14 ALA H H 9.22 0.005 1 55 14 14 ALA C C 176.56 0.036 1 56 14 14 ALA CA C 49.94 0.041 1 57 14 14 ALA CB C 20.36 0.056 1 58 14 14 ALA N N 128.03 0.049 1 59 15 15 THR H H 9.22 0.003 1 60 15 15 THR CA C 61.44 0.0018 1 61 15 15 THR CB C 71.37 0.001 1 62 15 15 THR N N 118.62 0.027 1 63 18 18 PRO C C 176.69 0.0099 1 64 18 18 PRO CA C 63.61 0.0018 1 65 18 18 PRO CB C 32.44 0.001 1 66 19 19 ASP H H 8.33 0.001 1 67 19 19 ASP C C 175.95 0.007 1 68 19 19 ASP CA C 54.71 0.004 1 69 19 19 ASP CB C 41.45 0.015 1 70 19 19 ASP N N 120.32 0.021 1 71 20 20 ASP H H 8.24 0.001 1 72 20 20 ASP C C 176.76 0.016 1 73 20 20 ASP CA C 54.47 0.001 1 74 20 20 ASP CB C 41.31 0.005 1 75 20 20 ASP N N 121.99 0.072 1 76 21 21 SER H H 8.36 0.002 1 77 21 21 SER C C 175.17 0.0099 1 78 21 21 SER CA C 59.49 0.005 1 79 21 21 SER CB C 64.08 0.013 1 80 21 21 SER N N 117.05 0.023 1 81 22 22 SER H H 8.31 0.002 1 82 22 22 SER C C 174.94 0.0099 1 83 22 22 SER CA C 59.16 0.0018 1 84 22 22 SER CB C 64.11 0.001 1 85 22 22 SER N N 117.82 0.039 1 86 23 23 SER H H 8.12 0.001 1 87 23 23 SER C C 174.34 0.006 1 88 23 23 SER CA C 59.05 0.0018 1 89 23 23 SER CB C 64.21 0.001 1 90 23 23 SER N N 117.66 0.016 1 91 24 24 ASP H H 8.23 0.001 1 92 24 24 ASP C C 176.25 0.001 1 93 24 24 ASP CA C 54.91 0.004 1 94 24 24 ASP CB C 41.27 0.015 1 95 24 24 ASP N N 122.59 0.051 1 96 25 25 ILE H H 7.86 0.001 1 97 25 25 ILE C C 176.19 0.003 1 98 25 25 ILE CA C 61.88 0.001 1 99 25 25 ILE CB C 38.73 0.001 1 100 25 25 ILE N N 120.65 0.006 1 101 26 26 LYS H H 8.14 0.002 1 102 26 26 LYS C C 176.64 0.016 1 103 26 26 LYS CA C 56.52 0.002 1 104 26 26 LYS CB C 32.89 0.002 1 105 26 26 LYS N N 124.42 0.018 1 106 27 27 LEU H H 8.08 0.001 1 107 27 27 LEU C C 177.11 0.015 1 108 27 27 LEU CA C 55.59 0.007 1 109 27 27 LEU CB C 42.5 0.017 1 110 27 27 LEU N N 123.12 0.021 1 111 28 28 ASP H H 8.18 0.001 1 112 28 28 ASP C C 176.96 0.0099 1 113 28 28 ASP CA C 54.8 0.0018 1 114 28 28 ASP CB C 41.38 0.004 1 115 28 28 ASP N N 120.85 0.052 1 116 29 29 GLY H H 8.23 0.001 1 117 29 29 GLY C C 174.37 0.001 1 118 29 29 GLY CA C 46.15 0.002 1 119 29 29 GLY N N 109.8 0.039 1 120 30 30 ALA H H 8.04 0.002 1 121 30 30 ALA C C 178.04 0.004 1 122 30 30 ALA CA C 53.14 0.0018 1 123 30 30 ALA CB C 19.35 0.001 1 124 30 30 ALA N N 123.88 0.003 1 125 31 31 LYS H H 8.06 0.001 1 126 31 31 LYS C C 176.77 0.004 1 127 31 31 LYS CA C 56.87 0.011 1 128 31 31 LYS CB C 32.98 0.002 1 129 31 31 LYS N N 119.8 0.018 1 130 32 32 GLN H H 8.17 0.001 1 131 32 32 GLN C C 176 0.009 1 132 32 32 GLN CA C 56.28 0.007 1 133 32 32 GLN CB C 29.58 0.027 1 134 32 32 GLN N N 120.93 0.039 1 135 33 33 ARG H H 8.27 0.001 1 136 33 33 ARG C C 176.82 0.004 1 137 33 33 ARG CA C 56.68 0.013 1 138 33 33 ARG CB C 31.04 0.001 1 139 33 33 ARG N N 122.37 0.037 1 140 34 34 GLY H H 8.36 0.001 1 141 34 34 GLY C C 174.28 0.003 1 142 34 34 GLY CA C 45.77 0.0018 1 143 34 34 GLY N N 110.21 0.026 1 144 35 35 THR H H 7.97 0.001 1 145 35 35 THR C C 174.55 0.0099 1 146 35 35 THR CA C 62.14 0.016 1 147 35 35 THR CB C 70.33 0.014 1 148 35 35 THR N N 114.1 0.045 1 149 36 36 LYS H H 8.23 0.002 1 150 36 36 LYS C C 176.04 0.002 1 151 36 36 LYS CA C 56.6 0.013 1 152 36 36 LYS CB C 33.28 0.007 1 153 36 36 LYS N N 123.85 0.046 1 154 37 37 ALA H H 8.29 0.001 1 155 37 37 ALA C C 177.57 0.006 1 156 37 37 ALA CA C 52.86 0.005 1 157 37 37 ALA CB C 19.61 0.003 1 158 37 37 ALA N N 125.65 0.045 1 159 38 38 THR H H 7.97 0.001 1 160 38 38 THR C C 174.54 0.006 1 161 38 38 THR CA C 62.01 0.02 1 162 38 38 THR CB C 70.35 0.022 1 163 38 38 THR N N 113.35 0.076 1 164 39 39 VAL H H 8.02 0.002 1 165 39 39 VAL C C 175.62 0.02 1 166 39 39 VAL CA C 62.47 0.008 1 167 39 39 VAL CB C 32.94 0.008 1 168 39 39 VAL N N 120.79 0.071 1 169 40 40 ASP H H 8.31 0.0018 1 170 40 40 ASP C C 176.19 0.002 1 171 40 40 ASP CA C 54.78 0.003 1 172 40 40 ASP CB C 41.59 0.009 1 173 40 40 ASP N N 123.69 0.048 1 174 41 41 SER H H 8.13 0.002 1 175 41 41 SER C C 174.17 0.0099 1 176 41 41 SER CA C 59 0.001 1 177 41 41 SER CB C 64.42 0.005 1 178 41 41 SER N N 115.47 0.033 1 179 42 42 ASP H H 8.41 0.001 1 180 42 42 ASP C C 175.74 0.015 1 181 42 42 ASP CA C 54.78 0.002 1 182 42 42 ASP CB C 41.62 0.022 1 183 42 42 ASP N N 122.43 0.02 1 184 43 43 THR H H 8.01 0.002 1 185 43 43 THR C C 173.63 0.011 1 186 43 43 THR CA C 63.12 0.013 1 187 43 43 THR CB C 70.65 0.006 1 188 43 43 THR N N 117.58 0.042 1 189 44 44 GLN H H 9.26 0.002 1 190 44 44 GLN C C 174.08 0.011 1 191 44 44 GLN CA C 55.11 0.013 1 192 44 44 GLN CB C 31.57 0.023 1 193 44 44 GLN N N 125.42 0.026 1 194 45 45 LEU H H 8.55 0.001 1 195 45 45 LEU C C 175.97 0.031 1 196 45 45 LEU CA C 54.69 0.007 1 197 45 45 LEU CB C 42.27 0.045 1 198 45 45 LEU N N 124.19 0.046 1 199 46 46 GLY H H 8.81 0.002 1 200 46 46 GLY C C 171.18 0.005 1 201 46 46 GLY CA C 44.4 0.007 1 202 46 46 GLY N N 113.31 0.061 1 203 47 47 LEU H H 8.59 0.001 1 204 47 47 LEU C C 175.4 0.051 1 205 47 47 LEU CA C 53.75 0.001 1 206 47 47 LEU CB C 46.8 0.002 1 207 47 47 LEU N N 123.89 0.027 1 208 48 48 THR H H 8.62 0.002 1 209 48 48 THR C C 172.52 0.031 1 210 48 48 THR CA C 58.95 0.005 1 211 48 48 THR CB C 72.36 0.004 1 212 48 48 THR N N 111.21 0.02 1 213 49 49 PHE H H 8.41 0.002 1 214 49 49 PHE C C 174.7 0.006 1 215 49 49 PHE CA C 55.08 0.004 1 216 49 49 PHE CB C 42.36 0.002 1 217 49 49 PHE N N 118.81 0.024 1 218 50 50 THR H H 9.33 0.001 1 219 50 50 THR C C 173.25 0.009 1 220 50 50 THR CA C 62.74 0.003 1 221 50 50 THR CB C 73.74 0.001 1 222 50 50 THR N N 121.23 0.027 1 223 51 51 TYR H H 9.15 0.001 1 224 51 51 TYR C C 174.85 0.003 1 225 51 51 TYR CA C 56.24 0.003 1 226 51 51 TYR CB C 41.63 0.002 1 227 51 51 TYR N N 126.01 0.027 1 228 52 52 MET H H 7.95 0.001 1 229 52 52 MET C C 174.49 0.025 1 230 52 52 MET CA C 52.45 0.002 1 231 52 52 MET CB C 28.59 0.02 1 232 52 52 MET N N 127.39 0.028 1 233 53 53 PHE H H 7.72 0.001 1 234 53 53 PHE C C 173.72 0.017 1 235 53 53 PHE CA C 57.11 0.004 1 236 53 53 PHE CB C 39.42 0.017 1 237 53 53 PHE N N 123.83 0.036 1 238 54 54 ALA H H 8.36 0.001 1 239 54 54 ALA C C 175.02 0.009 1 240 54 54 ALA CA C 50.74 0.001 1 241 54 54 ALA CB C 22.7 0.005 1 242 54 54 ALA N N 125.65 0.037 1 243 55 55 ASP H H 8.59 0.001 1 244 55 55 ASP C C 174.78 0.033 1 245 55 55 ASP CA C 58.59 0.004 1 246 55 55 ASP CB C 40.43 0.055 1 247 55 55 ASP N N 118.79 0.011 1 248 56 56 LYS H H 7.26 0.001 1 249 56 56 LYS C C 174.94 0.003 1 250 56 56 LYS CA C 55.26 0.01 1 251 56 56 LYS CB C 34.51 0.005 1 252 56 56 LYS N N 106.2 0.026 1 253 57 57 TRP H H 6.57 0.001 1 254 57 57 TRP C C 173.94 0.0099 1 255 57 57 TRP CA C 55.41 0.01 1 256 57 57 TRP CB C 34.47 0.043 1 257 57 57 TRP N N 115.68 0.046 1 258 58 58 GLY H H 9.26 0.001 1 259 58 58 GLY C C 172.73 0.004 1 260 58 58 GLY CA C 45.05 0.006 1 261 58 58 GLY N N 107.61 0.029 1 262 59 59 VAL H H 9.03 0.001 1 263 59 59 VAL C C 173 0.019 1 264 59 59 VAL CA C 59.95 0.005 1 265 59 59 VAL CB C 35.17 0.017 1 266 59 59 VAL N N 118.13 0.008 1 267 60 60 GLU H H 9.44 0.001 1 268 60 60 GLU C C 174.47 0.0099 1 269 60 60 GLU CA C 52.94 0.011 1 270 60 60 GLU CB C 35.1 0.001 1 271 60 60 GLU N N 127.9 0.024 1 272 61 61 LEU H H 8.74 0.002 1 273 61 61 LEU C C 174.95 0.0099 1 274 61 61 LEU CA C 53.39 0.018 1 275 61 61 LEU CB C 45.98 0.047 1 276 61 61 LEU N N 127.41 0.015 1 277 62 62 VAL H H 8.79 0.002 1 278 62 62 VAL C C 173.96 0.0099 1 279 62 62 VAL CA C 61.35 0.012 1 280 62 62 VAL CB C 34.74 0.05 1 281 62 62 VAL N N 125.75 0.02 1 282 63 63 ALA H H 8.74 0.001 1 283 63 63 ALA C C 173.93 0.0099 1 284 63 63 ALA CA C 51.14 0.017 1 285 63 63 ALA CB C 22.5 0.015 1 286 63 63 ALA N N 127.23 0.012 1 287 64 64 ALA H H 8.29 0.002 1 288 64 64 ALA C C 176.77 0.014 1 289 64 64 ALA CA C 51.42 0.007 1 290 64 64 ALA CB C 22.59 0.05 1 291 64 64 ALA N N 120.41 0.031 1 292 65 65 THR H H 8.76 0.003 1 293 65 65 THR C C 171.22 0.0099 1 294 65 65 THR CA C 58.86 0.0018 1 295 65 65 THR CB C 72.02 0.001 1 296 65 65 THR N N 116.13 0.011 1 297 66 66 PRO C C 176.72 0.0099 1 298 66 66 PRO CA C 63.61 0.0018 1 299 66 66 PRO CB C 32.55 0.001 1 300 67 67 PHE H H 8.59 0.002 1 301 67 67 PHE C C 175.48 0.003 1 302 67 67 PHE CA C 58.84 0.006 1 303 67 67 PHE CB C 40.17 0.016 1 304 67 67 PHE N N 120.36 0.032 1 305 68 68 ASN H H 8.34 0.001 1 306 68 68 ASN C C 174.74 0.002 1 307 68 68 ASN CA C 53.43 0.017 1 308 68 68 ASN CB C 39.42 0.023 1 309 68 68 ASN N N 119.03 0.024 1 310 69 69 HIS H H 8.35 0.006 1 311 69 69 HIS C C 174.37 0.0099 1 312 69 69 HIS CA C 55.95 0.002 1 313 69 69 HIS CB C 29.96 0.042 1 314 69 69 HIS N N 119.59 0.055 1 315 70 70 GLN H H 8.35 0.001 1 316 70 70 GLN C C 175.74 0.0099 1 317 70 70 GLN CA C 56.34 0.043 1 318 70 70 GLN CB C 29.66 0.013 1 319 70 70 GLN N N 121.98 0.018 1 320 71 71 VAL H H 8.02 0.001 1 321 71 71 VAL C C 175.5 0.0099 1 322 71 71 VAL CA C 62.54 0.0018 1 323 71 71 VAL CB C 33.09 0.001 1 324 71 71 VAL N N 120.53 0.016 1 325 72 72 ASP H H 8.28 0.001 1 326 72 72 ASP C C 176.3 0.008 1 327 72 72 ASP CA C 54.34 0.008 1 328 72 72 ASP CB C 41.48 0.02 1 329 72 72 ASP N N 123.91 0.04 1 330 73 73 VAL H H 7.96 0.002 1 331 73 73 VAL C C 176.35 0.005 1 332 73 73 VAL CA C 62.97 0.018 1 333 73 73 VAL CB C 32.55 0.001 1 334 73 73 VAL N N 120.58 0.093 1 335 74 74 LYS H H 8.23 0.001 1 336 74 74 LYS C C 177.13 0.0099 1 337 74 74 LYS CA C 57.06 0.008 1 338 74 74 LYS CB C 32.86 0.001 1 339 74 74 LYS N N 123.62 0.04 1 340 75 75 GLY H H 8.16 0.001 1 341 75 75 GLY C C 174.03 0.0099 1 342 75 75 GLY CA C 45.8 0.0018 1 343 75 75 GLY N N 109.37 0.017 1 344 76 76 LEU H H 8.03 0.002 1 345 76 76 LEU C C 177.41 0.01 1 346 76 76 LEU CA C 55.41 0.003 1 347 76 76 LEU CB C 42.79 0.017 1 348 76 76 LEU N N 121.66 0.019 1 349 77 77 GLY H H 8.1 0.001 1 350 77 77 GLY C C 171.8 0.0099 1 351 77 77 GLY CA C 44.99 0.0018 1 352 77 77 GLY N N 109.33 0.037 1 353 78 78 PRO C C 177.74 0.0099 1 354 78 78 PRO CA C 63.89 0.0018 1 355 78 78 PRO CB C 32.17 0.001 1 356 79 79 GLY H H 8.41 0.001 1 357 79 79 GLY C C 174.46 0.005 1 358 79 79 GLY CA C 45.78 0.0018 1 359 79 79 GLY N N 109.53 0.017 1 360 80 80 LEU H H 8.01 0.001 1 361 80 80 LEU C C 177.1 0.002 1 362 80 80 LEU CA C 55.72 0.014 1 363 80 80 LEU CB C 42.58 0.001 1 364 80 80 LEU N N 121.88 0.031 1 365 81 81 ASP H H 8.22 0.001 1 366 81 81 ASP C C 176.88 0.021 1 367 81 81 ASP CA C 54.77 0.001 1 368 81 81 ASP CB C 41.39 0.004 1 369 81 81 ASP N N 119.99 0.042 1 370 82 82 GLY H H 8.17 0.001 1 371 82 82 GLY C C 174.19 0.001 1 372 82 82 GLY CA C 45.99 0.023 1 373 82 82 GLY N N 109.27 0.007 1 374 83 83 LYS H H 7.97 0.001 1 375 83 83 LYS C C 176.61 0.005 1 376 83 83 LYS CA C 56.62 0.0018 1 377 83 83 LYS CB C 33.02 0.009 1 378 83 83 LYS N N 121 0.027 1 379 84 84 LEU H H 8.13 0.001 1 380 84 84 LEU C C 176.92 0.034 1 381 84 84 LEU CA C 55.55 0.015 1 382 84 84 LEU CB C 42.43 0.028 1 383 84 84 LEU N N 123.12 0.029 1 384 85 85 ALA H H 8.04 0.0022 1 385 85 85 ALA C C 177.06 0.0099 1 386 85 85 ALA CA C 52.79 0.005 1 387 85 85 ALA CB C 19.67 0.001 1 388 85 85 ALA N N 123.93 0.013 1 389 86 86 ASP H H 8.11 0.001 1 390 86 86 ASP C C 175.82 0.015 1 391 86 86 ASP CA C 54.52 0.008 1 392 86 86 ASP CB C 41.39 0.005 1 393 86 86 ASP N N 119.76 0.035 1 394 87 87 ILE H H 7.8 0.001 1 395 87 87 ILE C C 175.74 0.006 1 396 87 87 ILE CA C 61.16 0.009 1 397 87 87 ILE CB C 39.26 0.047 1 398 87 87 ILE N N 120.62 0.012 1 399 88 88 LYS H H 8.25 0.0022 1 400 88 88 LYS C C 175.34 0.018 1 401 88 88 LYS CA C 56.3 0.006 1 402 88 88 LYS CB C 32.9 0.059 1 403 88 88 LYS N N 125.82 0.038 1 404 89 89 GLN H H 8 0.002 1 405 89 89 GLN C C 175 0.0099 1 406 89 89 GLN CA C 55.21 0.004 1 407 89 89 GLN CB C 30.57 0.029 1 408 89 89 GLN N N 121.75 0.043 1 409 90 90 LEU H H 8.63 0.001 1 410 90 90 LEU C C 174.24 0.0099 1 411 90 90 LEU CA C 52.72 0.0018 1 412 90 90 LEU CB C 42.35 0.001 1 413 90 90 LEU N N 126.66 0.047 1 414 92 92 PRO C C 173.9 0.0099 1 415 92 92 PRO CA C 63.32 0.0018 1 416 92 92 PRO CB C 31.92 0.001 1 417 93 93 THR H H 8.29 0.0022 1 418 93 93 THR C C 171.36 0.0099 1 419 93 93 THR CA C 62.61 0.0018 1 420 93 93 THR CB C 72.68 0.001 1 421 93 93 THR N N 119.77 0.033 1 422 94 94 LEU H H 8.68 0.011 1 423 94 94 LEU C C 175.13 0.008 1 424 94 94 LEU CA C 53.52 0.038 1 425 94 94 LEU CB C 46.14 0.001 1 426 94 94 LEU N N 128.88 0.094 1 427 95 95 LEU H H 9.58 0.002 1 428 95 95 LEU C C 175.54 0.028 1 429 95 95 LEU CA C 55.19 0.013 1 430 95 95 LEU CB C 45.3 0.103 1 431 95 95 LEU N N 123.63 0.036 1 432 96 96 LEU H H 8.77 0.002 1 433 96 96 LEU C C 174.96 0.011 1 434 96 96 LEU CA C 54.42 0.02 1 435 96 96 LEU CB C 44.56 0.06 1 436 96 96 LEU N N 123.15 0.021 1 437 97 97 GLN H H 9.48 0.001 1 438 97 97 GLN C C 174.38 0.009 1 439 97 97 GLN CA C 54.74 0.0018 1 440 97 97 GLN CB C 36.6 0.006 1 441 97 97 GLN N N 121.29 0.024 1 442 98 98 TYR H H 9.01 0.001 1 443 98 98 TYR C C 173.46 0.004 1 444 98 98 TYR CA C 55.16 0.01 1 445 98 98 TYR CB C 42.42 0.003 1 446 98 98 TYR N N 122.25 0.016 1 447 99 99 TYR H H 8.3 0.001 1 448 99 99 TYR C C 175.38 0.0099 1 449 99 99 TYR CA C 54.22 0.0018 1 450 99 99 TYR CB C 38.89 0.001 1 451 99 99 TYR N N 126.86 0.032 1 452 100 100 PRO C C 178.33 0.0099 1 453 100 100 PRO CA C 64.75 0.0018 1 454 100 100 PRO CB C 32.13 0.001 1 455 101 101 MET H H 9.39 0.001 1 456 101 101 MET C C 178.24 0.001 1 457 101 101 MET CA C 53.5 0.019 1 458 101 101 MET CB C 30.16 0.012 1 459 101 101 MET N N 114.52 0.035 1 460 102 102 GLY H H 8.64 0.001 1 461 102 102 GLY C C 175.69 0.003 1 462 102 102 GLY CA C 46.76 0.001 1 463 102 102 GLY N N 117.5 0.024 1 464 103 103 GLY H H 9.39 0.001 1 465 103 103 GLY C C 174.07 0.005 1 466 103 103 GLY CA C 46.14 0.007 1 467 103 103 GLY N N 111.03 0.019 1 468 104 104 THR H H 7.29 0.001 1 469 104 104 THR C C 174.29 0.0099 1 470 104 104 THR CA C 60.9 0.0018 1 471 104 104 THR CB C 72.07 0.001 1 472 104 104 THR N N 109.29 0.022 1 473 105 105 ASN C C 175.05 0.0099 1 474 105 105 ASN CA C 52.88 0.0018 1 475 105 105 ASN CB C 38.26 0.001 1 476 106 106 SER H H 7.45 0.002 1 477 106 106 SER C C 176 0.0099 1 478 106 106 SER CA C 58.7 0.0018 1 479 106 106 SER CB C 64.54 0.015 1 480 106 106 SER N N 113 0.022 1 481 107 107 ALA H H 8.87 0.001 1 482 107 107 ALA C C 176.61 0.004 1 483 107 107 ALA CA C 54.38 0.0018 1 484 107 107 ALA CB C 18.69 0.047 1 485 107 107 ALA N N 132.22 0.025 1 486 108 108 PHE H H 7.55 0.001 1 487 108 108 PHE C C 174.27 0.007 1 488 108 108 PHE CA C 56.14 0.001 1 489 108 108 PHE CB C 40.52 0.001 1 490 108 108 PHE N N 116.05 0.03 1 491 109 109 GLN H H 9.06 0.001 1 492 109 109 GLN C C 172.3 0.0099 1 493 109 109 GLN CA C 52.31 0.0018 1 494 109 109 GLN CB C 29.05 0.001 1 495 109 109 GLN N N 128.26 0.025 1 496 110 110 PRO C C 175.02 0.0099 1 497 110 110 PRO CA C 61.55 0.0018 1 498 110 110 PRO CB C 33.28 0.001 1 499 111 111 TYR H H 8.5 0.003 1 500 111 111 TYR C C 173.85 0.004 1 501 111 111 TYR CA C 56.47 0.001 1 502 111 111 TYR CB C 38.65 0.009 1 503 111 111 TYR N N 115.73 0.026 1 504 112 112 GLY H H 8.11 0.0022 1 505 112 112 GLY C C 172.02 0.013 1 506 112 112 GLY CA C 43.95 0.002 1 507 112 112 GLY N N 103.57 0.014 1 508 113 113 GLY H H 9.08 0.001 1 509 113 113 GLY C C 171.54 0.01 1 510 113 113 GLY CA C 46.12 0.003 1 511 113 113 GLY N N 108.51 0.009 1 512 114 114 LEU H H 8.62 0.001 1 513 114 114 LEU C C 175.81 0.0099 1 514 114 114 LEU CA C 53.92 0.013 1 515 114 114 LEU CB C 47.94 0.053 1 516 114 114 LEU N N 120.27 0.003 1 517 115 115 GLY H H 9 0.004 1 518 115 115 GLY C C 171.56 0.034 1 519 115 115 GLY CA C 46.94 0.002 1 520 115 115 GLY N N 110.62 0.029 1 521 116 116 VAL H H 8.68 0.003 1 522 116 116 VAL C C 174.12 0.059 1 523 116 116 VAL CA C 58.97 0.019 1 524 116 116 VAL CB C 36.6 0.001 1 525 116 116 VAL N N 113.6 0.035 1 526 117 117 ASN H H 8.84 0.001 1 527 117 117 ASN CA C 52.19 0.0018 1 528 117 117 ASN CB C 42.45 0.001 1 529 117 117 ASN N N 120.02 0.016 1 530 119 119 THR C C 174.35 0.0099 1 531 119 119 THR CA C 63.14 0.0018 1 532 119 119 THR CB C 70.17 0.001 1 533 120 120 THR H H 7.57 0.002 1 534 120 120 THR C C 174.22 0.0099 1 535 120 120 THR CA C 61.9 0.066 1 536 120 120 THR CB C 70.14 0.001 1 537 120 120 THR N N 114.12 0.022 1 538 121 121 PHE H H 7.83 0.052 1 539 121 121 PHE C C 174.91 0.0099 1 540 121 121 PHE CA C 58.72 0.0018 1 541 121 121 PHE CB C 40.47 0.001 1 542 121 121 PHE N N 121.23 0.006 1 543 122 122 PHE C C 175.07 0.0099 1 544 122 122 PHE CA C 57.89 0.007 1 545 122 122 PHE CB C 39.87 0.024 1 546 123 123 ASP H H 7.95 0.002 1 547 123 123 ASP C C 176.15 0.003 1 548 123 123 ASP CA C 54.53 0.013 1 549 123 123 ASP CB C 41.83 0.014 1 550 123 123 ASP N N 122.17 0.027 1 551 124 124 GLU H H 8.34 0.001 1 552 124 124 GLU C C 176.63 0.004 1 553 124 124 GLU CA C 57.62 0.002 1 554 124 124 GLU CB C 30.45 0.005 1 555 124 124 GLU N N 122.69 0.031 1 556 125 125 ASP H H 8.31 0.0022 1 557 125 125 ASP C C 176.94 0.001 1 558 125 125 ASP CA C 55.18 0.002 1 559 125 125 ASP CB C 41.22 0.019 1 560 125 125 ASP N N 121.28 0.008 1 561 126 126 LEU H H 8.01 0.001 1 562 126 126 LEU C C 178.02 0.007 1 563 126 126 LEU CA C 56.45 0.021 1 564 126 126 LEU CB C 42.15 0.002 1 565 126 126 LEU N N 122.83 0.041 1 566 127 127 ALA H H 8.1 0.0022 1 567 127 127 ALA C C 178.6 0.001 1 568 127 127 ALA CA C 53.78 0.002 1 569 127 127 ALA CB C 19 0.002 1 570 127 127 ALA N N 122.66 0.029 1 571 128 128 SER H H 7.92 0.001 1 572 128 128 SER C C 175.01 0.011 1 573 128 128 SER CA C 59.58 0.003 1 574 128 128 SER CB C 63.8 0.026 1 575 128 128 SER N N 113.74 0.023 1 576 129 129 ASN H H 8.12 0.001 1 577 129 129 ASN C C 175.59 0.005 1 578 129 129 ASN CA C 54.18 0.007 1 579 129 129 ASN CB C 38.9 0.019 1 580 129 129 ASN N N 120.3 0.024 1 581 130 130 ARG H H 8.05 0.001 1 582 130 130 ARG C C 176.72 0.007 1 583 130 130 ARG CA C 57.24 0.006 1 584 130 130 ARG CB C 30.5 0.08 1 585 130 130 ARG N N 120.63 0.018 1 586 131 131 LYS H H 8.02 0.0022 1 587 131 131 LYS C C 176.75 0.0099 1 588 131 131 LYS CA C 57.05 0.0018 1 589 131 131 LYS CB C 32.87 0.001 1 590 131 131 LYS N N 121.15 0.033 1 591 132 132 ALA H H 8.01 0.001 1 592 132 132 ALA C C 177.68 0.004 1 593 132 132 ALA CA C 53.07 0.008 1 594 132 132 ALA CB C 19.25 0.011 1 595 132 132 ALA N N 124.11 0.031 1 596 133 133 GLN H H 8.07 0.0022 1 597 133 133 GLN C C 176.38 0.009 1 598 133 133 GLN CA C 56.4 0.005 1 599 133 133 GLN CB C 29.67 0.001 1 600 133 133 GLN N N 118.83 0.027 1 601 134 134 GLY H H 8.15 0.001 1 602 134 134 GLY C C 174.06 0.0099 1 603 134 134 GLY CA C 45.69 0.0018 1 604 134 134 GLY N N 109.4 0.027 1 605 135 135 PHE H H 8.06 0.002 1 606 135 135 PHE C C 176 0.003 1 607 135 135 PHE CA C 58.37 0.002 1 608 135 135 PHE CB C 39.71 0.036 1 609 135 135 PHE N N 120.48 0.036 1 610 136 136 SER H H 8.16 0.001 1 611 136 136 SER C C 174.62 0.0099 1 612 136 136 SER CA C 58.87 0.0018 1 613 136 136 SER CB C 64.2 0.001 1 614 136 136 SER N N 116.74 0.039 1 615 137 137 SER H H 8.14 0.0022 1 616 137 137 SER C C 174.41 0.0099 1 617 137 137 SER CA C 58.88 0.0018 1 618 137 137 SER CB C 64.14 0.001 1 619 137 137 SER N N 117.65 0.033 1 620 138 138 MET H H 8.11 0.001 1 621 138 138 MET C C 175.68 0.011 1 622 138 138 MET CA C 56.18 0.011 1 623 138 138 MET CB C 33.24 0.003 1 624 138 138 MET N N 121.98 0.046 1 625 139 139 LYS H H 8.14 0.001 1 626 139 139 LYS C C 176.22 0.002 1 627 139 139 LYS CA C 56.37 0.015 1 628 139 139 LYS CB C 33.22 0.004 1 629 139 139 LYS N N 122.11 0.026 1 630 140 140 LEU H H 8.14 0.001 1 631 140 140 LEU C C 177.1 0.003 1 632 140 140 LEU CA C 55.71 0.0018 1 633 140 140 LEU CB C 42.46 0.001 1 634 140 140 LEU N N 123.86 0.033 1 635 141 141 GLN H H 8.21 0.001 1 636 141 141 GLN C C 175.17 0.013 1 637 141 141 GLN CA C 56.2 0.002 1 638 141 141 GLN CB C 29.95 0.009 1 639 141 141 GLN N N 120.35 0.051 1 640 142 142 ASP H H 8.12 0.001 1 641 142 142 ASP C C 175.84 0.034 1 642 142 142 ASP CA C 54.7 0.001 1 643 142 142 ASP CB C 41.76 0.013 1 644 142 142 ASP N N 120.95 0.036 1 645 143 143 SER H H 7.96 0.001 1 646 143 143 SER C C 173.29 0.0099 1 647 143 143 SER CA C 58.45 0.0018 1 648 143 143 SER CB C 64.76 0.001 1 649 143 143 SER N N 114.88 0.019 1 650 144 144 TRP H H 8.08 0.0022 1 651 144 144 TRP C C 175.88 0.0099 1 652 144 144 TRP CA C 56.42 0.0018 1 653 144 144 TRP CB C 31.16 0.001 1 654 144 144 TRP N N 123.11 0.033 1 655 145 145 GLY H H 8.66 0.067 1 656 145 145 GLY C C 172.87 0.0099 1 657 145 145 GLY CA C 45.13 0.0018 1 658 145 145 GLY N N 110.41 0.112 1 659 148 148 GLY C C 171.8 0.0099 1 660 148 148 GLY CA C 44.14 0.0018 1 661 149 149 GLU H H 8.55 0.003 1 662 149 149 GLU C C 174.21 0.0099 1 663 149 149 GLU CA C 55.12 0.016 1 664 149 149 GLU CB C 37.41 0.014 1 665 149 149 GLU N N 123.07 0.019 1 666 150 150 LEU H H 8.55 0.001 1 667 150 150 LEU C C 174.41 0.0099 1 668 150 150 LEU CA C 54.26 0.001 1 669 150 150 LEU CB C 47.51 0.001 1 670 150 150 LEU N N 126.13 0.024 1 671 151 151 GLY H H 8.09 0.001 1 672 151 151 GLY C C 170.61 0.023 1 673 151 151 GLY CA C 45.98 0.013 1 674 151 151 GLY N N 109.5 0.032 1 675 152 152 PHE H H 8.38 0.003 1 676 152 152 PHE C C 171.51 0.01 1 677 152 152 PHE CA C 58.17 0.003 1 678 152 152 PHE CB C 41.69 0.006 1 679 152 152 PHE N N 110.96 0.02 1 680 153 153 ASP H H 7.97 0.001 1 681 153 153 ASP C C 176.52 0.002 1 682 153 153 ASP CA C 52.94 0.009 1 683 153 153 ASP CB C 44.54 0.001 1 684 153 153 ASP N N 118.88 0.024 1 685 154 154 TYR H H 9.73 0.001 1 686 154 154 TYR C C 175.61 0.013 1 687 154 154 TYR CA C 57.31 0.004 1 688 154 154 TYR CB C 42.04 0.003 1 689 154 154 TYR N N 123.63 0.026 1 690 155 155 MET H H 8.6 0.001 1 691 155 155 MET C C 174.97 0.0099 1 692 155 155 MET CA C 54.72 0.001 1 693 155 155 MET CB C 28.3 0.025 1 694 155 155 MET N N 126.19 0.028 1 695 156 156 LEU H H 9.19 0.001 1 696 156 156 LEU C C 177.68 0.0099 1 697 156 156 LEU CA C 56.04 0.006 1 698 156 156 LEU CB C 43.04 0.026 1 699 156 156 LEU N N 125.29 0.028 1 700 157 157 ASN H H 8.06 0.001 1 701 157 157 ASN C C 173.64 0.013 1 702 157 157 ASN CA C 52.65 0.01 1 703 157 157 ASN CB C 37.27 0.017 1 704 157 157 ASN N N 114.69 0.042 1 705 158 158 GLU H H 8.56 0.002 1 706 158 158 GLU C C 176.09 0.002 1 707 158 158 GLU CA C 60.01 0.001 1 708 158 158 GLU CB C 29.73 0.011 1 709 158 158 GLU N N 114.53 0.024 1 710 159 159 HIS H H 8.19 0.002 1 711 159 159 HIS C C 173.13 0.012 1 712 159 159 HIS CA C 56.77 0.003 1 713 159 159 HIS CB C 32.63 0.021 1 714 159 159 HIS N N 110.48 0.016 1 715 160 160 ALA H H 8.4 0.001 1 716 160 160 ALA C C 176.2 0.002 1 717 160 160 ALA CA C 51.73 0.003 1 718 160 160 ALA CB C 21.56 0.006 1 719 160 160 ALA N N 122.89 0.047 1 720 161 161 LEU H H 8.59 0.001 1 721 161 161 LEU C C 174.93 0.007 1 722 161 161 LEU CA C 54.28 0.003 1 723 161 161 LEU CB C 45.64 0.008 1 724 161 161 LEU N N 116.54 0.029 1 725 162 162 PHE H H 9.18 0.002 1 726 162 162 PHE C C 171.96 0.011 1 727 162 162 PHE CA C 56.42 0.004 1 728 162 162 PHE CB C 43.34 0.018 1 729 162 162 PHE N N 121.78 0.03 1 730 163 163 ASN H H 7.7 0.0022 1 731 163 163 ASN C C 171.32 0.011 1 732 163 163 ASN CA C 52.34 0.0018 1 733 163 163 ASN CB C 46.41 0.017 1 734 163 163 ASN N N 127.85 0.042 1 735 164 164 MET H H 7.07 0.001 1 736 164 164 MET C C 172.83 0.0099 1 737 164 164 MET CA C 55.18 0.0018 1 738 164 164 MET CB C 37.77 0.001 1 739 164 164 MET N N 119.95 0.026 1 740 165 165 ALA H H 8.29 0.0022 1 741 165 165 ALA C C 174.24 0.0099 1 742 165 165 ALA CA C 51.63 0.0018 1 743 165 165 ALA CB C 22.33 0.001 1 744 165 165 ALA N N 120.6 0.033 1 745 166 166 VAL H H 8.72 0.003 1 746 166 166 VAL C C 172.95 0.0099 1 747 166 166 VAL CA C 59.71 0.0018 1 748 166 166 VAL CB C 35.29 0.001 1 749 166 166 VAL N N 117.9 0.067 1 750 171 171 ILE C C 175.75 0.0099 1 751 171 171 ILE CA C 61.72 0.015 1 752 171 171 ILE CB C 39.3 0.001 1 753 172 172 ASP H H 8.46 0.002 1 754 172 172 ASP C C 176.59 0.0099 1 755 172 172 ASP CA C 54.46 0.022 1 756 172 172 ASP CB C 41.41 0.001 1 757 172 172 ASP N N 124.07 0.019 1 758 173 173 THR H H 8.08 0.002 1 759 173 173 THR C C 175.03 0.003 1 760 173 173 THR CA C 62.68 0.017 1 761 173 173 THR CB C 69.84 0.011 1 762 173 173 THR N N 115.57 0.042 1 763 174 174 LYS H H 8.18 0.001 1 764 174 174 LYS C C 176.34 0.01 1 765 174 174 LYS CA C 56.82 0.037 1 766 174 174 LYS CB C 32.79 0.018 1 767 174 174 LYS N N 122.68 0.051 1 768 175 175 ALA H H 8.05 0.001 1 769 175 175 ALA C C 177.55 0.0099 1 770 175 175 ALA CA C 52.84 0.011 1 771 175 175 ALA CB C 19.58 0.001 1 772 175 175 ALA N N 124.05 0.033 1 773 176 176 SER H H 8.07 0.001 1 774 176 176 SER C C 174.24 0.0099 1 775 176 176 SER CA C 58.39 0.011 1 776 176 176 SER CB C 64.37 0.001 1 777 176 176 SER N N 114.92 0.043 1 778 177 177 ILE H H 7.96 0.0022 1 779 177 177 ILE C C 174.99 0.007 1 780 177 177 ILE CA C 61.57 0.011 1 781 177 177 ILE CB C 39.1 0.019 1 782 177 177 ILE N N 121.65 0.034 1 783 178 178 ASN H H 7.85 0.0022 1 784 178 178 ASN C C 179.16 0.0099 1 785 178 178 ASN CA C 55.1 0.0018 1 786 178 178 ASN CB C 41.3 0.001 1 787 178 178 ASN N N 127.04 0.022 1 788 180 180 PRO C C 177.52 0.0099 1 789 180 180 PRO CA C 63.98 0.0018 1 790 180 180 PRO CB C 32.19 0.001 1 791 181 181 SER H H 8.26 0.001 1 792 181 181 SER C C 174.71 0.0099 1 793 181 181 SER CA C 58.9 0.006 1 794 181 181 SER CB C 64.07 0.012 1 795 181 181 SER N N 115.6 0.048 1 796 182 182 ALA H H 8.13 0.002 1 797 182 182 ALA C C 177.56 0.0099 1 798 182 182 ALA CA C 53.09 0.003 1 799 182 182 ALA CB C 19.31 0.009 1 800 182 182 ALA N N 125.88 0.041 1 801 183 183 LEU H H 7.94 0.001 1 802 183 183 LEU C C 177.85 0.001 1 803 183 183 LEU CA C 55.65 0.003 1 804 183 183 LEU CB C 42.53 0.001 1 805 183 183 LEU N N 119.98 0.028 1 806 184 184 GLY H H 8.15 0.001 1 807 184 184 GLY C C 174.25 0.0099 1 808 184 184 GLY CA C 45.83 0.032 1 809 184 184 GLY N N 109.25 0.069 1 810 185 185 VAL H H 7.76 0.001 1 811 185 185 VAL C C 175.89 0.001 1 812 185 185 VAL CA C 62.74 0.002 1 813 185 185 VAL CB C 32.77 0.013 1 814 185 185 VAL N N 118.83 0.036 1 815 186 186 ASN H H 8.38 0.001 1 816 186 186 ASN C C 174.97 0.007 1 817 186 186 ASN CA C 53.59 0.003 1 818 186 186 ASN CB C 39.16 0.017 1 819 186 186 ASN N N 121.85 0.026 1 820 187 187 LYS H H 8.14 0.001 1 821 187 187 LYS C C 176.49 0.006 1 822 187 187 LYS CA C 56.75 0.001 1 823 187 187 LYS CB C 33.25 0.001 1 824 187 187 LYS N N 122.12 0.031 1 825 188 188 THR H H 8.1 0.001 1 826 188 188 THR C C 174.25 0.002 1 827 188 188 THR CA C 62.36 0.001 1 828 188 188 THR CB C 70.28 0.008 1 829 188 188 THR N N 115.25 0.013 1 830 189 189 LYS H H 8.11 0.001 1 831 189 189 LYS C C 176.09 0.001 1 832 189 189 LYS CA C 56.59 0.012 1 833 189 189 LYS CB C 33.35 0.007 1 834 189 189 LYS N N 123.78 0.036 1 835 190 190 VAL H H 8.04 0.001 1 836 190 190 VAL C C 175.59 0.017 1 837 190 190 VAL CA C 62.4 0.0018 1 838 190 190 VAL CB C 32.99 0.001 1 839 190 190 VAL N N 120.92 0.051 1 840 191 191 ASP H H 8.24 0.002 1 841 191 191 ASP C C 175.75 0.0099 1 842 191 191 ASP CA C 54.65 0.005 1 843 191 191 ASP CB C 41.45 0.004 1 844 191 191 ASP N N 123.79 0.025 1 845 192 192 VAL H H 7.86 0.001 1 846 192 192 VAL C C 175.38 0.003 1 847 192 192 VAL CA C 62.11 0.003 1 848 192 192 VAL CB C 33.29 0.027 1 849 192 192 VAL N N 118.85 0.017 1 850 193 193 ASP H H 8.31 0.001 1 851 193 193 ASP C C 175.63 0.0099 1 852 193 193 ASP CA C 54.54 0.01 1 853 193 193 ASP CB C 41.41 0.003 1 854 193 193 ASP N N 124.19 0.042 1 855 194 194 VAL H H 7.89 0.001 1 856 194 194 VAL C C 174.95 0.001 1 857 194 194 VAL CA C 61.77 0.005 1 858 194 194 VAL CB C 33.68 0.007 1 859 194 194 VAL N N 119.58 0.074 1 860 195 195 ASP H H 8.41 0.001 1 861 195 195 ASP C C 174.29 0.0099 1 862 195 195 ASP CA C 51.94 0.0018 1 863 195 195 ASP CB C 40.95 0.001 1 864 195 195 ASP N N 125.66 0.012 1 865 198 198 VAL C C 173.94 0.0099 1 866 198 198 VAL CA C 61.27 0.0018 1 867 198 198 VAL CB C 35.91 0.001 1 868 199 199 TYR H H 8.54 0.002 1 869 199 199 TYR C C 174.15 0.0099 1 870 199 199 TYR CA C 56.22 0.012 1 871 199 199 TYR CB C 41.66 0.048 1 872 199 199 TYR N N 123.78 0.097 1 873 200 200 MET H H 9.13 0.003 1 874 200 200 MET C C 173.81 0.021 1 875 200 200 MET CA C 54.71 0.034 1 876 200 200 MET CB C 37.11 0.001 1 877 200 200 MET N N 123.92 0.046 1 878 201 201 ILE H H 8.03 0.002 1 879 201 201 ILE C C 174.03 0.0099 1 880 201 201 ILE CA C 59.82 0.005 1 881 201 201 ILE CB C 41.72 0.001 1 882 201 201 ILE N N 123.67 0.01 1 883 202 202 GLY H H 8.58 0.0022 1 884 202 202 GLY C C 170.28 0.002 1 885 202 202 GLY CA C 46.8 0.007 1 886 202 202 GLY N N 112.91 0.023 1 887 203 203 PHE H H 8.62 0.001 1 888 203 203 PHE C C 173.94 0.01 1 889 203 203 PHE CA C 55.89 0.001 1 890 203 203 PHE CB C 45.06 0.007 1 891 203 203 PHE N N 116.24 0.026 1 892 204 204 GLY H H 8.96 0.002 1 893 204 204 GLY C C 171.19 0.006 1 894 204 204 GLY CA C 46.72 0.002 1 895 204 204 GLY N N 105.61 0.021 1 896 205 205 TYR H H 9.38 0.001 1 897 205 205 TYR C C 173.03 0.01 1 898 205 205 TYR CA C 57.19 0.001 1 899 205 205 TYR CB C 44.4 0.002 1 900 205 205 TYR N N 121.16 0.024 1 901 206 206 LYS H H 8.38 0.0022 1 902 206 206 LYS C C 174.21 0.0099 1 903 206 206 LYS CA C 54.77 0.005 1 904 206 206 LYS CB C 34.44 0.001 1 905 206 206 LYS N N 126.97 0.02 1 906 207 207 PHE H H 9.29 0.002 1 907 207 207 PHE C C 175.02 0.003 1 908 207 207 PHE CA C 58.17 0.006 1 909 207 207 PHE CB C 40.92 0.034 1 910 207 207 PHE N N 126.33 0.046 1 911 208 208 LEU H H 8.31 0.002 1 912 208 208 LEU C C 176.51 0.003 1 913 208 208 LEU CA C 54.91 0.008 1 914 208 208 LEU CB C 43.83 0.004 1 915 208 208 LEU N N 122.74 0.083 1 916 209 209 GLU H H 8.44 0.001 1 917 209 209 GLU C C 176.24 0.0099 1 918 209 209 GLU CA C 56.91 0.0018 1 919 209 209 GLU CB C 30.69 0.001 1 920 209 209 GLU N N 121.79 0.023 1 stop_ save_