data_25776 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Outer Membrane Protein G P92A mutant from Pseudomonas aeruginosa ; _BMRB_accession_number 25776 _BMRB_flat_file_name bmr25776.str _Entry_type original _Submission_date 2015-08-27 _Accession_date 2015-08-27 _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" 155 "13C chemical shifts" 488 "15N chemical shifts" 155 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 P92A mutant' _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 22998.037 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 215 _Mol_residue_sequence ; MHKAGDFIIRGGFATVDPDD SSSDIKLDGAKQRGTKATVD SDTQLGLTFTYMFADKWGVE LVAATPFNHQVDVKGLGPGL DGKLADIKQLPATLLLQYYP 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 ALA 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 _Strain _Gene_mnemonic _Details $entity g-proteobacteria 287 Bacteria . Pseudomonas aeruginosa PAO1 879793 'proline 92 was mutated to alanine' 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' H2O 90 % 'natural abundance' D2O 10 % '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_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'protein was 15N-Phe labeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' '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' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'protein was 15N-Ile labeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' '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' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details ; protein was 15N-Asp labeled. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' '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' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details ; protein was 15N-Val labeled. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' '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' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details ; protein was 15N-Leu labeled. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM [U-15N]-Leu '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' H2O 90 % 'natural abundance' D2O 10 % '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 'rediction 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_2D_1H_15N_TROSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N TROSY' _Sample_label $sample_3 save_ save_2D_1H_15N_TROSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N TROSY' _Sample_label $sample_4 save_ save_2D_1H_15N_TROSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N TROSY' _Sample_label $sample_5 save_ save_2D_1H_15N_TROSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N TROSY' _Sample_label $sample_6 save_ save_2D_1H_15N_TROSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N TROSY' _Sample_label $sample_7 save_ save_3D_15N_1H_1H_NOESY_TROSY_12 _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_13 _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 . 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 175.393 0.006 1 2 2 2 HIS CA C 53.804 0.02 1 3 2 2 HIS CB C 30.78 0.023 1 4 3 3 LYS H H 8.608 0.015 1 5 3 3 LYS C C 173.475 0.006 1 6 3 3 LYS CA C 55.027 0.008 1 7 3 3 LYS CB C 35.2 0.002 1 8 3 3 LYS N N 121.908 0.036 1 9 4 4 ALA H H 8.581 0.012 1 10 4 4 ALA C C 178.118 0.011 1 11 4 4 ALA CA C 53.439 0.003 1 12 4 4 ALA CB C 18.049 0.001 1 13 4 4 ALA N N 120.771 0.069 1 14 5 5 GLY H H 9.17 0.019 1 15 5 5 GLY C C 173.788 0.009 1 16 5 5 GLY CA C 44.82 0.021 1 17 5 5 GLY N N 112.807 0.037 1 18 6 6 ASP H H 7.619 0.01 1 19 6 6 ASP C C 174.307 0.037 1 20 6 6 ASP CA C 55.818 0.02 1 21 6 6 ASP CB C 41.575 0.023 1 22 6 6 ASP N N 121.504 0.042 1 23 7 7 PHE H H 8.285 0.014 1 24 7 7 PHE C C 174.03 0.028 1 25 7 7 PHE CA C 56.601 0.039 1 26 7 7 PHE CB C 43.076 0.004 1 27 7 7 PHE N N 121.212 0.04 1 28 8 8 ILE H H 9.245 0.008 1 29 8 8 ILE C C 173.961 0.032 1 30 8 8 ILE CA C 61.723 0.067 1 31 8 8 ILE CB C 43.669 0.014 1 32 8 8 ILE N N 128.185 0.045 1 33 9 9 ILE H H 8.628 0.009 1 34 9 9 ILE C C 173.731 0.011 1 35 9 9 ILE CA C 60.29 0.004 1 36 9 9 ILE CB C 42.091 0.022 1 37 9 9 ILE N N 125.624 0.039 1 38 10 10 ARG H H 9.225 0.029 1 39 10 10 ARG C C 175.074 0.011 1 40 10 10 ARG CA C 54.494 0.006 1 41 10 10 ARG CB C 32.772 0.006 1 42 10 10 ARG N N 125.025 0.063 1 43 11 11 GLY H H 8.885 0.023 1 44 11 11 GLY C C 171.959 0.008 1 45 11 11 GLY CA C 45.207 0.036 1 46 11 11 GLY N N 106.141 0.029 1 47 12 12 GLY H H 8.433 0.01 1 48 12 12 GLY C C 171.465 0.006 1 49 12 12 GLY CA C 47.313 0.01 1 50 12 12 GLY N N 107.818 0.042 1 51 13 13 PHE H H 8.606 0.012 1 52 13 13 PHE C C 174.056 0.017 1 53 13 13 PHE CA C 57.151 0.02 1 54 13 13 PHE CB C 41.625 0.023 1 55 13 13 PHE N N 120.233 0.037 1 56 18 18 PRO C C 176.552 0.017 1 57 18 18 PRO CA C 64.091 0.02 1 58 18 18 PRO CB C 33.649 0.023 1 59 19 19 ASP H H 8.372 0.011 1 60 19 19 ASP C C 176.047 0.002 1 61 19 19 ASP CA C 55.274 0.02 1 62 19 19 ASP CB C 42.043 0.023 1 63 19 19 ASP N N 121.094 0.08 1 64 20 20 ASP H H 8.357 0.008 1 65 20 20 ASP C C 176.79 0.045 1 66 20 20 ASP CA C 55.095 0.026 1 67 20 20 ASP CB C 41.834 0.004 1 68 20 20 ASP N N 123.179 0.073 1 69 21 21 SER H H 8.398 0.013 1 70 21 21 SER C C 175.218 0.046 1 71 21 21 SER CA C 60.134 0.024 1 72 21 21 SER CB C 64.701 0.023 1 73 21 21 SER N N 117.319 0.036 1 74 22 22 SER H H 8.314 0.007 1 75 22 22 SER C C 174.877 0.013 1 76 22 22 SER CA C 59.839 0.008 1 77 22 22 SER CB C 64.669 0.023 1 78 22 22 SER N N 117.994 0.037 1 79 23 23 SER H H 8.143 0.004 1 80 23 23 SER C C 174.298 0.024 1 81 23 23 SER CA C 59.629 0.018 1 82 23 23 SER CB C 64.802 0.021 1 83 23 23 SER N N 117.809 0.032 1 84 24 24 ASP H H 8.234 0.013 1 85 24 24 ASP C C 176.25 0.012 1 86 24 24 ASP CA C 55.493 0.003 1 87 24 24 ASP CB C 41.841 0.002 1 88 24 24 ASP N N 122.829 0.039 1 89 25 25 ILE H H 7.884 0.012 1 90 25 25 ILE C C 176.204 0.005 1 91 25 25 ILE CA C 62.556 0.001 1 92 25 25 ILE CB C 39.668 0.007 1 93 25 25 ILE N N 120.717 0.032 1 94 26 26 LYS H H 8.164 0.011 1 95 26 26 LYS C C 176.616 0.013 1 96 26 26 LYS CA C 57.192 0.003 1 97 26 26 LYS CB C 33.809 0.005 1 98 26 26 LYS N N 124.527 0.045 1 99 27 27 LEU H H 8.1 0.009 1 100 27 27 LEU C C 177.077 0.008 1 101 27 27 LEU CA C 56.173 0.024 1 102 27 27 LEU CB C 43.317 0.022 1 103 27 27 LEU N N 123.292 0.07 1 104 28 28 ASP H H 8.209 0.008 1 105 28 28 ASP C C 176.929 0.009 1 106 28 28 ASP CA C 55.348 0.007 1 107 28 28 ASP CB C 42.075 0.023 1 108 28 28 ASP N N 121.059 0.04 1 109 29 29 GLY H H 8.274 0.008 1 110 29 29 GLY C C 174.364 0.005 1 111 29 29 GLY CA C 46.878 0.008 1 112 29 29 GLY N N 110.032 0.046 1 113 30 30 ALA H H 8.085 0.004 1 114 30 30 ALA C C 178.005 0.008 1 115 30 30 ALA CA C 53.824 0.003 1 116 30 30 ALA CB C 20.127 0.008 1 117 30 30 ALA N N 124.102 0.043 1 118 31 31 LYS H H 8.075 0.006 1 119 31 31 LYS C C 176.65 0.023 1 120 31 31 LYS CA C 57.472 0.006 1 121 31 31 LYS CB C 33.948 0.008 1 122 31 31 LYS N N 119.81 0.042 1 123 32 32 GLN H H 8.182 0.006 1 124 32 32 GLN C C 175.862 0.015 1 125 32 32 GLN CA C 56.939 0.02 1 126 32 32 GLN CB C 30.194 0.02 1 127 32 32 GLN N N 121.045 0.036 1 128 33 33 ARG H H 8.288 0.005 1 129 33 33 ARG C C 176.492 0.017 1 130 33 33 ARG CA C 57.082 0.02 1 131 33 33 ARG CB C 31.952 0.023 1 132 33 33 ARG N N 122.683 0.045 1 133 36 36 LYS C C 176.028 0.003 1 134 36 36 LYS CA C 57.223 0.02 1 135 36 36 LYS CB C 34.262 0.023 1 136 37 37 ALA H H 8.329 0.007 1 137 37 37 ALA C C 177.567 0.009 1 138 37 37 ALA CA C 53.568 0.016 1 139 37 37 ALA CB C 20.408 0.018 1 140 37 37 ALA N N 125.793 0.04 1 141 38 38 THR H H 8.007 0.007 1 142 38 38 THR C C 174.556 0.036 1 143 38 38 THR CA C 62.551 0.02 1 144 38 38 THR CB C 71.054 0.006 1 145 38 38 THR N N 113.398 0.056 1 146 39 39 VAL H H 8.043 0.016 1 147 39 39 VAL C C 175.523 0.033 1 148 39 39 VAL CA C 63.1 0.026 1 149 39 39 VAL CB C 34.044 0.004 1 150 39 39 VAL N N 120.865 0.062 1 151 40 40 ASP H H 8.333 0.006 1 152 40 40 ASP C C 176.132 0.026 1 153 40 40 ASP CA C 55.281 0.014 1 154 40 40 ASP CB C 42.219 0.059 1 155 40 40 ASP N N 124.053 0.066 1 156 41 41 SER H H 8.142 0.005 1 157 41 41 SER C C 174.147 0.048 1 158 41 41 SER CA C 59.367 0.04 1 159 41 41 SER CB C 65.027 0.007 1 160 41 41 SER N N 115.655 0.046 1 161 42 42 ASP H H 8.433 0.006 1 162 42 42 ASP C C 176.578 0.017 1 163 42 42 ASP CA C 55.439 0.02 1 164 42 42 ASP CB C 42.404 0.023 1 165 42 42 ASP N N 123.005 0.056 1 166 43 43 THR C C 176.244 0.017 1 167 43 43 THR CA C 62.772 0.02 1 168 43 43 THR CB C 71.018 0.023 1 169 44 44 GLN H H 8.27 0.012 1 170 44 44 GLN C C 177.061 0.028 1 171 44 44 GLN CA C 57.279 0.02 1 172 44 44 GLN CB C 33.662 0.023 1 173 44 44 GLN N N 123.824 0.048 1 174 45 45 LEU H H 7.94 0.012 1 175 45 45 LEU C C 176.419 0.007 1 176 45 45 LEU CA C 56.118 0.02 1 177 45 45 LEU CB C 42.621 0.023 1 178 45 45 LEU N N 122.159 0.061 1 179 46 46 GLY H H 8.566 0.016 1 180 46 46 GLY C C 171.538 0.015 1 181 46 46 GLY CA C 44.775 0.02 1 182 46 46 GLY N N 107.861 0.042 1 183 47 47 LEU H H 8.457 0.015 1 184 47 47 LEU C C 175.422 0.03 1 185 47 47 LEU CA C 54.331 0.017 1 186 47 47 LEU CB C 48.343 0.009 1 187 47 47 LEU N N 122.959 0.04 1 188 48 48 THR H H 8.814 0.018 1 189 48 48 THR C C 172.347 0.011 1 190 48 48 THR CA C 59.573 0.002 1 191 48 48 THR CB C 72.843 0.009 1 192 48 48 THR N N 112.144 0.038 1 193 49 49 PHE H H 8.455 0.013 1 194 49 49 PHE C C 174.623 0.004 1 195 49 49 PHE CA C 55.737 0.001 1 196 49 49 PHE CB C 42.986 0.029 1 197 49 49 PHE N N 118.787 0.04 1 198 50 50 THR H H 9.372 0.017 1 199 50 50 THR C C 173.272 0.02 1 200 50 50 THR CA C 63.315 0.043 1 201 50 50 THR CB C 74.327 0.003 1 202 50 50 THR N N 121.279 0.044 1 203 51 51 TYR H H 9.157 0.019 1 204 51 51 TYR C C 174.837 0.014 1 205 51 51 TYR CA C 56.86 0.02 1 206 51 51 TYR CB C 42.447 0.009 1 207 51 51 TYR N N 126.005 0.04 1 208 52 52 MET H H 7.998 0.014 1 209 52 52 MET C C 174.466 0.007 1 210 52 52 MET CA C 53.171 0.01 1 211 52 52 MET CB C 29.467 0.011 1 212 52 52 MET N N 127.601 0.046 1 213 53 53 PHE H H 7.762 0.016 1 214 53 53 PHE C C 173.685 0.035 1 215 53 53 PHE CA C 57.614 0.012 1 216 53 53 PHE CB C 40.111 0.06 1 217 53 53 PHE N N 123.918 0.031 1 218 54 54 ALA H H 8.396 0.016 1 219 54 54 ALA C C 174.976 0.005 1 220 54 54 ALA CA C 51.443 0.02 1 221 54 54 ALA CB C 23.534 0.02 1 222 54 54 ALA N N 125.892 0.052 1 223 55 55 ASP H H 8.632 0.017 1 224 55 55 ASP C C 174.777 0.033 1 225 55 55 ASP CA C 59.139 0.005 1 226 55 55 ASP CB C 40.948 0.004 1 227 55 55 ASP N N 118.951 0.057 1 228 56 56 LYS H H 7.3 0.016 1 229 56 56 LYS C C 174.93 0.02 1 230 56 56 LYS CA C 55.87 0.029 1 231 56 56 LYS CB C 35.437 0.048 1 232 56 56 LYS N N 106.363 0.03 1 233 57 57 TRP H H 6.612 0.015 1 234 57 57 TRP C C 173.96 0.006 1 235 57 57 TRP CA C 55.957 0.016 1 236 57 57 TRP CB C 35.176 0.041 1 237 57 57 TRP N N 115.784 0.034 1 238 58 58 GLY H H 9.271 0.015 1 239 58 58 GLY C C 172.72 0.031 1 240 58 58 GLY CA C 45.784 0.012 1 241 58 58 GLY N N 107.657 0.034 1 242 59 59 VAL H H 9.08 0.01 1 243 59 59 VAL C C 172.973 0.012 1 244 59 59 VAL CA C 60.638 0.002 1 245 59 59 VAL CB C 36.036 0.027 1 246 59 59 VAL N N 118.434 0.047 1 247 60 60 GLU H H 9.431 0.012 1 248 60 60 GLU C C 174.464 0.012 1 249 60 60 GLU CA C 53.751 0.017 1 250 60 60 GLU CB C 36.042 0.044 1 251 60 60 GLU N N 127.915 0.033 1 252 61 61 LEU H H 8.73 0.015 1 253 61 61 LEU C C 174.746 0.023 1 254 61 61 LEU CA C 53.991 0.04 1 255 61 61 LEU CB C 46.88 0.011 1 256 61 61 LEU N N 127.764 0.032 1 257 62 62 VAL H H 9.068 0.014 1 258 62 62 VAL C C 174.453 0.037 1 259 62 62 VAL CA C 62.285 0.003 1 260 62 62 VAL CB C 35.086 0.039 1 261 62 62 VAL N N 126.465 0.071 1 262 63 63 ALA H H 9.124 0.018 1 263 63 63 ALA C C 174.03 0.009 1 264 63 63 ALA CA C 51.25 0.002 1 265 63 63 ALA CB C 23.503 0.003 1 266 63 63 ALA N N 130.444 0.047 1 267 64 64 ALA H H 7.995 0.012 1 268 64 64 ALA C C 176.843 0.011 1 269 64 64 ALA CA C 52.17 0.015 1 270 64 64 ALA CB C 23.172 0.042 1 271 64 64 ALA N N 121.285 0.073 1 272 65 65 THR H H 8.108 0.011 1 273 65 65 THR C C 176.739 0.017 1 274 65 65 THR CA C 61.66 0.02 1 275 65 65 THR CB C 68.341 0.023 1 276 65 65 THR N N 109.734 0.052 1 277 67 67 PHE H H 8.382 0.001 1 278 67 67 PHE CA C 56.849 0.02 1 279 67 67 PHE N N 123.676 0.026 1 280 74 74 LYS C C 177.704 0.017 1 281 74 74 LYS CA C 56.028 0.02 1 282 74 74 LYS CB C 34.062 0.023 1 283 75 75 GLY H H 8.069 0.006 1 284 75 75 GLY C C 174.405 0.023 1 285 75 75 GLY CA C 46.712 0.02 1 286 75 75 GLY N N 108.841 0.06 1 287 76 76 LEU H H 7.623 0.011 1 288 76 76 LEU C C 176.997 0.017 1 289 76 76 LEU CA C 56.18 0.02 1 290 76 76 LEU CB C 45.997 0.023 1 291 76 76 LEU N N 120.093 0.041 1 292 79 79 GLY C C 175.675 0.017 1 293 79 79 GLY CA C 47.099 0.02 1 294 80 80 LEU H H 9.441 0.006 1 295 80 80 LEU C C 176.062 0.017 1 296 80 80 LEU CA C 55.404 0.052 1 297 80 80 LEU CB C 43.006 0.023 1 298 80 80 LEU N N 130.062 0.047 1 299 81 81 ASP H H 7.854 0.009 1 300 81 81 ASP C C 178.992 0.017 1 301 81 81 ASP CA C 55.769 0.02 1 302 81 81 ASP CB C 41.947 0.023 1 303 81 81 ASP N N 124.816 0.047 1 304 91 91 PRO C C 175.297 0.017 1 305 91 91 PRO CA C 61.833 0.02 1 306 91 91 PRO CB C 33.531 0.023 1 307 92 92 ALA H H 8.829 0.013 1 308 92 92 ALA C C 175.643 0.018 1 309 92 92 ALA CA C 52.675 0.006 1 310 92 92 ALA CB C 22.725 0.021 1 311 92 92 ALA N N 123.521 0.042 1 312 93 93 THR H H 8.237 0.013 1 313 93 93 THR C C 171.44 0.009 1 314 93 93 THR CA C 62.066 0.02 1 315 93 93 THR CB C 72.352 0.001 1 316 93 93 THR N N 117.599 0.047 1 317 94 94 LEU H H 8.732 0.011 1 318 94 94 LEU C C 174.995 0.002 1 319 94 94 LEU CA C 54.194 0.021 1 320 94 94 LEU CB C 47.165 0.018 1 321 94 94 LEU N N 129.53 0.035 1 322 95 95 LEU H H 9.485 0.019 1 323 95 95 LEU C C 175.27 0.025 1 324 95 95 LEU CA C 55.533 0.02 1 325 95 95 LEU CB C 46.672 0.074 1 326 95 95 LEU N N 124.181 0.031 1 327 96 96 LEU H H 8.836 0.013 1 328 96 96 LEU C C 174.997 0.04 1 329 96 96 LEU CA C 55.313 0.02 1 330 96 96 LEU CB C 45.148 0.017 1 331 96 96 LEU N N 123.444 0.043 1 332 97 97 GLN H H 9.566 0.016 1 333 97 97 GLN C C 174.324 0.01 1 334 97 97 GLN CA C 55.388 0.003 1 335 97 97 GLN CB C 37.524 0.001 1 336 97 97 GLN N N 121.545 0.039 1 337 98 98 TYR H H 9.053 0.014 1 338 98 98 TYR C C 173.409 0.011 1 339 98 98 TYR CA C 55.655 0.012 1 340 98 98 TYR CB C 43.208 0.011 1 341 98 98 TYR N N 122.246 0.041 1 342 99 99 TYR H H 8.344 0.012 1 343 99 99 TYR C C 175.31 0.017 1 344 99 99 TYR CA C 54.756 0.02 1 345 99 99 TYR CB C 39.635 0.023 1 346 99 99 TYR N N 126.872 0.035 1 347 100 100 PRO C C 178.304 0.017 1 348 100 100 PRO CA C 65.41 0.02 1 349 100 100 PRO CB C 33.107 0.023 1 350 101 101 MET H H 9.432 0.007 1 351 101 101 MET C C 178.218 0.007 1 352 101 101 MET CA C 54.147 0.002 1 353 101 101 MET CB C 30.956 0.028 1 354 101 101 MET N N 114.703 0.037 1 355 102 102 GLY H H 8.671 0.015 1 356 102 102 GLY C C 175.611 0.012 1 357 102 102 GLY CA C 47.452 0.013 1 358 102 102 GLY N N 117.671 0.04 1 359 103 103 GLY H H 9.436 0.015 1 360 103 103 GLY C C 174.054 0.017 1 361 103 103 GLY CA C 46.82 0.045 1 362 103 103 GLY N N 111.298 0.039 1 363 104 104 THR H H 7.321 0.01 1 364 104 104 THR C C 174.248 0.017 1 365 104 104 THR CA C 61.454 0.02 1 366 104 104 THR CB C 72.711 0.023 1 367 104 104 THR N N 109.33 0.058 1 368 105 105 ASN C C 175.032 0.017 1 369 105 105 ASN CA C 53.413 0.02 1 370 105 105 ASN CB C 38.843 0.023 1 371 106 106 SER H H 7.487 0.007 1 372 106 106 SER C C 175.961 0.052 1 373 106 106 SER CA C 59.289 0.02 1 374 106 106 SER CB C 65.208 0.023 1 375 106 106 SER N N 113.116 0.048 1 376 107 107 ALA H H 8.891 0.011 1 377 107 107 ALA C C 176.554 0.003 1 378 107 107 ALA CA C 54.999 0.021 1 379 107 107 ALA CB C 19.53 0.02 1 380 107 107 ALA N N 132.317 0.038 1 381 108 108 PHE H H 7.592 0.016 1 382 108 108 PHE C C 174.254 0.008 1 383 108 108 PHE CA C 56.664 0.006 1 384 108 108 PHE CB C 41.235 0.019 1 385 108 108 PHE N N 116.265 0.064 1 386 109 109 GLN H H 9.095 0.013 1 387 109 109 GLN C C 172.298 0.017 1 388 109 109 GLN CA C 52.937 0.02 1 389 109 109 GLN CB C 29.98 0.023 1 390 109 109 GLN N N 128.401 0.03 1 391 110 110 PRO C C 175.005 0.001 1 392 110 110 PRO CA C 62.224 0.02 1 393 110 110 PRO CB C 34.129 0.023 1 394 111 111 TYR H H 8.51 0.017 1 395 111 111 TYR C C 173.783 0.002 1 396 111 111 TYR CA C 57.072 0.004 1 397 111 111 TYR CB C 39.435 0.019 1 398 111 111 TYR N N 115.731 0.04 1 399 112 112 GLY H H 8.149 0.012 1 400 112 112 GLY C C 172.014 0.007 1 401 112 112 GLY CA C 44.644 0.014 1 402 112 112 GLY N N 103.737 0.038 1 403 113 113 GLY H H 9.028 0.019 1 404 113 113 GLY C C 171.486 0.004 1 405 113 113 GLY CA C 46.84 0.018 1 406 113 113 GLY N N 108.372 0.042 1 407 114 114 LEU H H 8.741 0.018 1 408 114 114 LEU C C 175.878 0.01 1 409 114 114 LEU CA C 54.611 0.003 1 410 114 114 LEU CB C 48.977 0.023 1 411 114 114 LEU N N 120.469 0.034 1 412 115 115 GLY H H 8.952 0.013 1 413 115 115 GLY C C 171.336 0.014 1 414 115 115 GLY CA C 47.855 0.038 1 415 115 115 GLY N N 111.145 0.032 1 416 116 116 VAL H H 8.844 0.015 1 417 116 116 VAL C C 172.617 0.003 1 418 116 116 VAL CA C 60.716 0.015 1 419 116 116 VAL CB C 37.372 0.008 1 420 116 116 VAL N N 118.641 0.047 1 421 117 117 ASN H H 9.647 0.011 1 422 117 117 ASN C C 171.105 0.017 1 423 117 117 ASN CA C 52.942 0.003 1 424 117 117 ASN CB C 44.578 0.039 1 425 117 117 ASN N N 123.839 0.04 1 426 118 118 TYR H H 8.989 0.016 1 427 118 118 TYR C C 174.349 0.012 1 428 118 118 TYR CA C 56.557 0.027 1 429 118 118 TYR CB C 42.564 0.06 1 430 118 118 TYR N N 125.16 0.034 1 431 119 119 THR H H 8.806 0.017 1 432 119 119 THR C C 171.231 0.017 1 433 119 119 THR CA C 62.951 0.005 1 434 119 119 THR CB C 72.427 0.023 1 435 119 119 THR N N 124.319 0.071 1 436 120 120 THR H H 7.559 0.009 1 437 120 120 THR C C 171.174 0.017 1 438 120 120 THR CA C 59.197 0.02 1 439 120 120 THR CB C 72.088 0.023 1 440 120 120 THR N N 119.978 0.036 1 441 121 121 PHE C C 175.289 0.017 1 442 121 121 PHE CB C 44.369 0.023 1 443 122 122 PHE H H 8.541 0.011 1 444 122 122 PHE C C 172.555 0.007 1 445 122 122 PHE CA C 56.884 0.061 1 446 122 122 PHE CB C 40.231 0.023 1 447 122 122 PHE N N 117.578 0.045 1 448 123 123 ASP H H 8.94 0.009 1 449 123 123 ASP C C 175.24 0.017 1 450 123 123 ASP CA C 55.834 0.02 1 451 123 123 ASP CB C 39.844 0.023 1 452 123 123 ASP N N 116.448 0.048 1 453 124 124 GLU C C 177.545 0.017 1 454 124 124 GLU CA C 59.89 0.02 1 455 124 124 GLU CB C 29.458 0.023 1 456 125 125 ASP H H 9.1 0.008 1 457 125 125 ASP C C 176.191 0.039 1 458 125 125 ASP CA C 54.011 0.004 1 459 125 125 ASP CB C 43.549 0.004 1 460 125 125 ASP N N 126.424 0.07 1 461 126 126 LEU H H 8.57 0.022 1 462 126 126 LEU C C 175.808 0.04 1 463 126 126 LEU CA C 56.268 0.017 1 464 126 126 LEU CB C 44.856 0.042 1 465 126 126 LEU N N 127.99 0.071 1 466 127 127 ALA H H 7.885 0.005 1 467 127 127 ALA C C 179.833 0.017 1 468 127 127 ALA CA C 52.721 0.02 1 469 127 127 ALA CB C 20.059 0.023 1 470 127 127 ALA N N 124.126 0.066 1 471 129 129 ASN C C 176.927 0.017 1 472 129 129 ASN CB C 37.473 0.023 1 473 130 130 ARG H H 7.435 0.008 1 474 130 130 ARG C C 179.43 0.022 1 475 130 130 ARG CA C 56.843 0.037 1 476 130 130 ARG CB C 30.326 0.022 1 477 130 130 ARG N N 117.748 0.067 1 478 131 131 LYS H H 7.945 0.01 1 479 131 131 LYS C C 180.937 0.005 1 480 131 131 LYS CA C 60.461 0.017 1 481 131 131 LYS CB C 32.911 0.055 1 482 131 131 LYS N N 122.261 0.067 1 483 132 132 ALA H H 7.77 0.021 1 484 132 132 ALA C C 178.748 0.031 1 485 132 132 ALA CA C 55.369 0.005 1 486 132 132 ALA CB C 19.129 0.052 1 487 132 132 ALA N N 122.083 0.037 1 488 133 133 GLN H H 7.302 0.009 1 489 133 133 GLN C C 175.525 0.025 1 490 133 133 GLN CA C 57.098 0.052 1 491 133 133 GLN CB C 30.355 0.039 1 492 133 133 GLN N N 116.102 0.044 1 493 134 134 GLY H H 7.596 0.004 1 494 134 134 GLY C C 174.46 0.003 1 495 134 134 GLY CA C 45.882 0.029 1 496 134 134 GLY N N 104.444 0.067 1 497 135 135 PHE H H 7.737 0.009 1 498 135 135 PHE C C 174.922 0.012 1 499 135 135 PHE CA C 58.894 0.026 1 500 135 135 PHE CB C 40.291 0.046 1 501 135 135 PHE N N 119.775 0.044 1 502 136 136 SER H H 8.862 0.013 1 503 136 136 SER C C 174.415 0.027 1 504 136 136 SER CA C 59.679 0.016 1 505 136 136 SER CB C 66.246 0.003 1 506 136 136 SER N N 115.673 0.053 1 507 137 137 SER H H 7.912 0.01 1 508 137 137 SER C C 172.164 0.047 1 509 137 137 SER CA C 58.955 0.001 1 510 137 137 SER CB C 65.592 0.031 1 511 137 137 SER N N 114.341 0.041 1 512 138 138 MET H H 8.461 0.006 1 513 138 138 MET C C 173.189 0.017 1 514 138 138 MET CA C 55.879 0.02 1 515 138 138 MET CB C 36.962 0.023 1 516 138 138 MET N N 120.555 0.063 1 517 141 141 GLN C C 176.182 0.009 1 518 141 141 GLN CB C 31.435 0.023 1 519 142 142 ASP H H 8.728 0.008 1 520 142 142 ASP C C 175.702 0.004 1 521 142 142 ASP CA C 56.307 0.031 1 522 142 142 ASP CB C 41.738 0.017 1 523 142 142 ASP N N 124.414 0.04 1 524 143 143 SER H H 8.703 0.011 1 525 143 143 SER C C 172.289 0.034 1 526 143 143 SER CA C 57.652 0.027 1 527 143 143 SER CB C 66.215 0.021 1 528 143 143 SER N N 114.92 0.047 1 529 144 144 TRP H H 8.101 0.008 1 530 144 144 TRP C C 177.307 0.008 1 531 144 144 TRP CA C 56.875 0.017 1 532 144 144 TRP CB C 33.364 0.016 1 533 144 144 TRP N N 126.444 0.034 1 534 145 145 GLY H H 8.889 0.017 1 535 145 145 GLY C C 171.985 0.012 1 536 145 145 GLY CA C 46.548 0.02 1 537 145 145 GLY N N 108.757 0.04 1 538 146 146 LEU H H 9.035 0.013 1 539 146 146 LEU C C 174.909 0.025 1 540 146 146 LEU CA C 56.175 0.023 1 541 146 146 LEU CB C 45.163 0.021 1 542 146 146 LEU N N 121.579 0.068 1 543 147 147 ALA H H 8.123 0.012 1 544 147 147 ALA C C 175.588 0.006 1 545 147 147 ALA CA C 50.934 0.001 1 546 147 147 ALA CB C 25.105 0.019 1 547 147 147 ALA N N 121.342 0.05 1 548 148 148 GLY H H 9.216 0.012 1 549 148 148 GLY C C 171.829 0.023 1 550 148 148 GLY CA C 44.748 0.008 1 551 148 148 GLY N N 106.598 0.041 1 552 149 149 GLU H H 8.493 0.012 1 553 149 149 GLU C C 174.078 0.001 1 554 149 149 GLU CA C 55.802 0.014 1 555 149 149 GLU CB C 38.415 0.026 1 556 149 149 GLU N N 122.775 0.058 1 557 150 150 LEU H H 8.58 0.011 1 558 150 150 LEU C C 174.309 0.023 1 559 150 150 LEU CA C 54.942 0.016 1 560 150 150 LEU CB C 48.491 0.002 1 561 150 150 LEU N N 126.31 0.039 1 562 151 151 GLY H H 8.115 0.012 1 563 151 151 GLY C C 170.538 0.026 1 564 151 151 GLY CA C 46.62 0.015 1 565 151 151 GLY N N 109.909 0.038 1 566 152 152 PHE H H 8.365 0.012 1 567 152 152 PHE C C 171.455 0.007 1 568 152 152 PHE CA C 58.712 0.002 1 569 152 152 PHE CB C 42.495 0.003 1 570 152 152 PHE N N 111.012 0.033 1 571 153 153 ASP H H 8.014 0.011 1 572 153 153 ASP C C 176.522 0.005 1 573 153 153 ASP CA C 53.466 0.001 1 574 153 153 ASP CB C 45.097 0.002 1 575 153 153 ASP N N 119.057 0.042 1 576 154 154 TYR H H 9.744 0.014 1 577 154 154 TYR C C 175.593 0.014 1 578 154 154 TYR CA C 57.888 0.001 1 579 154 154 TYR CB C 42.822 0.028 1 580 154 154 TYR N N 123.64 0.056 1 581 155 155 MET H H 8.659 0.02 1 582 155 155 MET C C 174.938 0.006 1 583 155 155 MET CA C 55.41 0.006 1 584 155 155 MET CB C 29.17 0.014 1 585 155 155 MET N N 126.409 0.064 1 586 156 156 LEU H H 9.232 0.015 1 587 156 156 LEU C C 177.567 0.027 1 588 156 156 LEU CA C 56.573 0.053 1 589 156 156 LEU CB C 43.912 0.036 1 590 156 156 LEU N N 125.396 0.042 1 591 157 157 ASN H H 8.099 0.018 1 592 157 157 ASN C C 173.568 0.001 1 593 157 157 ASN CA C 53.192 0.017 1 594 157 157 ASN CB C 37.911 0.002 1 595 157 157 ASN N N 114.903 0.048 1 596 158 158 GLU H H 8.625 0.013 1 597 158 158 GLU C C 176.032 0.005 1 598 158 158 GLU CA C 60.678 0.005 1 599 158 158 GLU CB C 30.515 0.001 1 600 158 158 GLU N N 114.724 0.062 1 601 159 159 HIS H H 8.201 0.016 1 602 159 159 HIS C C 173.158 0.014 1 603 159 159 HIS CA C 57.436 0.014 1 604 159 159 HIS CB C 33.392 0.009 1 605 159 159 HIS N N 111.022 0.063 1 606 160 160 ALA H H 8.389 0.017 1 607 160 160 ALA C C 176.212 0.005 1 608 160 160 ALA CA C 52.322 0.002 1 609 160 160 ALA CB C 22.426 0.021 1 610 160 160 ALA N N 122.967 0.048 1 611 161 161 LEU H H 8.616 0.011 1 612 161 161 LEU C C 174.922 0.011 1 613 161 161 LEU CA C 54.885 0.002 1 614 161 161 LEU CB C 46.495 0.035 1 615 161 161 LEU N N 116.648 0.036 1 616 162 162 PHE H H 9.221 0.015 1 617 162 162 PHE C C 171.989 0.013 1 618 162 162 PHE CA C 57.018 0.003 1 619 162 162 PHE CB C 44.089 0.025 1 620 162 162 PHE N N 121.938 0.05 1 621 163 163 ASN H H 7.735 0.016 1 622 163 163 ASN C C 171.357 0.009 1 623 163 163 ASN CA C 52.949 0.005 1 624 163 163 ASN CB C 47.04 0.008 1 625 163 163 ASN N N 127.932 0.036 1 626 164 164 MET H H 7.092 0.008 1 627 164 164 MET C C 172.837 0.025 1 628 164 164 MET CA C 55.914 0.022 1 629 164 164 MET CB C 38.643 0.018 1 630 164 164 MET N N 120.121 0.048 1 631 165 165 ALA H H 8.37 0.007 1 632 165 165 ALA C C 174.047 0.012 1 633 165 165 ALA CA C 52.414 0.014 1 634 165 165 ALA CB C 23.143 0.03 1 635 165 165 ALA N N 120.745 0.061 1 636 166 166 VAL H H 8.723 0.011 1 637 166 166 VAL C C 172.556 0.021 1 638 166 166 VAL CA C 60.628 0.011 1 639 166 166 VAL CB C 36.127 0.013 1 640 166 166 VAL N N 118.385 0.07 1 641 167 167 TRP H H 9.312 0.01 1 642 167 167 TRP C C 174.016 0.011 1 643 167 167 TRP CA C 57.604 0.038 1 644 167 167 TRP CB C 33.659 0.054 1 645 167 167 TRP N N 123.258 0.035 1 646 168 168 TYR H H 8.398 0.011 1 647 168 168 TYR C C 175.11 0.017 1 648 168 168 TYR CA C 57.186 0.02 1 649 168 168 TYR CB C 42.44 0.023 1 650 168 168 TYR N N 121.455 0.064 1 651 169 169 MET H H 8.131 0.004 1 652 169 169 MET C C 172.688 0.0074 1 653 169 169 MET CA C 55.64 0.079 1 654 169 169 MET CB C 34.143 0.023 1 655 169 169 MET N N 124.8 0.079 1 656 170 170 ASP H H 8.191 0.004 1 657 170 170 ASP C C 174.864 0.029 1 658 170 170 ASP CA C 54.883 0.023 1 659 170 170 ASP CB C 41.678 0.05 1 660 170 170 ASP N N 122.78 0.068 1 661 171 171 ILE H H 7.805 0.008 1 662 171 171 ILE C C 174.476 0.003 1 663 171 171 ILE CA C 60.943 0.005 1 664 171 171 ILE CB C 40.521 0.031 1 665 171 171 ILE N N 127.252 0.041 1 666 172 172 ASP H H 8.541 0.011 1 667 172 172 ASP C C 174.52 0.002 1 668 172 172 ASP CA C 53.801 0.003 1 669 172 172 ASP CB C 43.089 0.036 1 670 172 172 ASP N N 129.369 0.043 1 671 173 173 THR H H 8.814 0.011 1 672 173 173 THR C C 172.17 0.017 1 673 173 173 THR CA C 60.936 0.02 1 674 173 173 THR CB C 70.002 0.023 1 675 173 173 THR N N 118.92 0.042 1 676 176 176 SER C C 174.672 0.017 1 677 176 176 SER CA C 58.834 0.02 1 678 176 176 SER CB C 64.984 0.023 1 679 177 177 ILE H H 7.993 0.007 1 680 177 177 ILE C C 174.945 0.038 1 681 177 177 ILE CA C 62.346 0.066 1 682 177 177 ILE CB C 40.139 0.079 1 683 177 177 ILE N N 121.645 0.04 1 684 178 178 ASN H H 7.882 0.01 1 685 178 178 ASN C C 179.12 0.017 1 686 178 178 ASN CA C 55.663 0.02 1 687 178 178 ASN CB C 41.919 0.023 1 688 178 178 ASN N N 127.223 0.036 1 689 182 182 ALA H H 8.1 0.012 1 690 182 182 ALA C C 177.68 0.015 1 691 182 182 ALA CA C 54.216 0.02 1 692 182 182 ALA CB C 19.769 0.023 1 693 182 182 ALA N N 124.095 0.048 1 694 183 183 LEU H H 7.854 0.014 1 695 183 183 LEU C C 177.352 0.022 1 696 183 183 LEU CA C 55.827 0.048 1 697 183 183 LEU CB C 43.184 0.06 1 698 183 183 LEU N N 118.394 0.037 1 699 184 184 GLY H H 7.883 0.006 1 700 184 184 GLY C C 174.288 0.047 1 701 184 184 GLY CA C 46.676 0.044 1 702 184 184 GLY N N 107.897 0.042 1 703 185 185 VAL H H 7.676 0.023 1 704 185 185 VAL C C 175.475 0.043 1 705 185 185 VAL CA C 63.048 0.044 1 706 185 185 VAL CB C 33.471 0.058 1 707 185 185 VAL N N 118.254 0.043 1 708 186 186 ASN H H 8.331 0.005 1 709 186 186 ASN C C 174.724 0.013 1 710 186 186 ASN CA C 54.593 0.055 1 711 186 186 ASN CB C 39.898 0.072 1 712 186 186 ASN N N 121.756 0.04 1 713 187 187 LYS H H 8.031 0.003 1 714 187 187 LYS C C 174.652 0.017 1 715 187 187 LYS CA C 57.198 0.02 1 716 187 187 LYS CB C 34.043 0.023 1 717 187 187 LYS N N 120.959 0.028 1 718 189 189 LYS C C 176.088 0.024 1 719 189 189 LYS CA C 57.442 0.02 1 720 190 190 VAL H H 8.067 0.004 1 721 190 190 VAL C C 175.545 0.001 1 722 190 190 VAL CA C 63.121 0.024 1 723 190 190 VAL CB C 33.948 0.054 1 724 190 190 VAL N N 121.122 0.048 1 725 191 191 ASP H H 8.282 0.004 1 726 191 191 ASP C C 175.71 0.038 1 727 191 191 ASP CA C 55.269 0.039 1 728 191 191 ASP CB C 41.978 0.035 1 729 191 191 ASP N N 124.022 0.077 1 730 192 192 VAL H H 7.877 0.014 1 731 192 192 VAL C C 175.433 0.004 1 732 192 192 VAL CA C 62.82 0.079 1 733 192 192 VAL CB C 34.105 0.023 1 734 192 192 VAL N N 118.928 0.032 1 735 193 193 ASP H H 8.335 0.026 1 736 193 193 ASP C C 176.118 0.017 1 737 193 193 ASP CA C 55.211 0.02 1 738 193 193 ASP CB C 42.033 0.023 1 739 193 193 ASP N N 124.364 0.048 1 740 198 198 VAL H H 8.474 0.002 1 741 198 198 VAL C C 174.6 0.015 1 742 198 198 VAL CA C 60.44 0.02 1 743 198 198 VAL CB C 35.1 0.017 1 744 198 198 VAL N N 126.4 0.011 1 745 199 199 TYR H H 8.748 0.006 1 746 199 199 TYR C C 173.6 0.017 1 747 199 199 TYR CA C 55.51 0.02 1 748 199 199 TYR CB C 40.63 0.023 1 749 199 199 TYR N N 123.9 0.049 1 750 200 200 MET H H 9.057 0.015 1 751 200 200 MET CA C 49.42 0.02 1 752 200 200 MET N N 123.7 0.05 1 753 201 201 ILE C C 174.016 0.032 1 754 201 201 ILE CA C 60.474 0.02 1 755 201 201 ILE CB C 42.435 0.023 1 756 202 202 GLY H H 8.646 0.01 1 757 202 202 GLY C C 170.124 0.004 1 758 202 202 GLY CA C 47.56 0.014 1 759 202 202 GLY N N 113.215 0.072 1 760 203 203 PHE H H 8.482 0.018 1 761 203 203 PHE C C 174.063 0.021 1 762 203 203 PHE CA C 56.451 0.001 1 763 203 203 PHE CB C 45.699 0.005 1 764 203 203 PHE N N 116.782 0.072 1 765 204 204 GLY H H 9.003 0.019 1 766 204 204 GLY C C 171.097 0.009 1 767 204 204 GLY CA C 47.474 0.012 1 768 204 204 GLY N N 105.936 0.049 1 769 205 205 TYR H H 9.413 0.024 1 770 205 205 TYR C C 172.994 0.007 1 771 205 205 TYR CA C 57.686 0.003 1 772 205 205 TYR CB C 45.19 0.004 1 773 205 205 TYR N N 121.196 0.075 1 774 206 206 LYS H H 8.364 0.019 1 775 206 206 LYS C C 174.161 0.018 1 776 206 206 LYS CA C 55.43 0.005 1 777 206 206 LYS CB C 35.425 0.006 1 778 206 206 LYS N N 126.788 0.051 1 779 207 207 PHE H H 9.308 0.015 1 780 207 207 PHE C C 175.094 0.01 1 781 207 207 PHE CA C 58.69 0.003 1 782 207 207 PHE CB C 41.663 0.06 1 783 207 207 PHE N N 126.168 0.073 1 784 208 208 LEU H H 8.376 0.01 1 785 208 208 LEU C C 176.58 0.005 1 786 208 208 LEU CA C 55.471 0.006 1 787 208 208 LEU CB C 44.713 0.012 1 788 208 208 LEU N N 123.199 0.056 1 789 209 209 GLU H H 8.5 0.011 1 790 209 209 GLU C C 176.226 0.001 1 791 209 209 GLU CA C 57.732 0.02 1 792 209 209 GLU CB C 31.453 0.023 1 793 209 209 GLU N N 121.96 0.044 1 794 210 210 HIS H H 8.575 0.004 1 795 210 210 HIS C C 174.92 0.017 1 796 210 210 HIS CA C 57.168 0.02 1 797 210 210 HIS CB C 31.147 0.023 1 798 210 210 HIS N N 120.883 0.051 1 stop_ save_