data_26875 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments of H24N mutant of Vibrio cholerae peptidyl-tRNA hydrolase ; _BMRB_accession_number 26875 _BMRB_flat_file_name bmr26875.str _Entry_type original _Submission_date 2016-08-15 _Accession_date 2016-08-15 _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 Kabra Ashish . . 2 Shahid Salman . . 3 Arora Ashish . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 182 "13C chemical shifts" 550 "15N chemical shifts" 182 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26876 'VcPth-N14D mutant' 26877 'VcPth-N72D mutant' 26878 'VcPth-N118D mutant' stop_ _Original_release_date 2016-08-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unraveling the stereochemical and dynamic aspects of the catalytic site of bacterial peptidyl-tRNA hydrolase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28096445 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kabra Ashish . . 2 Shahid Salman . . 3 Pal Ravikant . . 4 Yadav Rahul . . 5 Pulavarti SVSRK . . 6 Jain Anupam . . 7 Tripathi Sarita . . 8 Arora Ashish . . stop_ _Journal_abbreviation RNA _Journal_volume 23 _Journal_issue 2 _Journal_ISSN 1469-9001 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 202 _Page_last 216 _Year 2017 _Details . loop_ _Keyword 'Molecular dynamics' NMR 'peptidyl-tRNA hydrolase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VcPth-H24N mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VcPth-H24N mutant' $VcPth-H24N_mutant 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_VcPth-H24N_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VcPth-H24N_mutant _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 199 _Mol_residue_sequence ; GAMVSQPIKLLVGLANPGPE YAKTRHNAGAWVVEELARIH NVTLKHEPKFFGLTGRLLIN SQELRVLIPTTFMNLSGKAI AALANFYQIKPEEIMVAHDE LDLPPGVAKFKQGGGHGGHN GLKDTISKLGNNKEFYRLRL GIGHPGHKDKVAGYVLGKAP AKEQECLDAAVDESVRCLEI LMKDGLTKAQNRLHTFKAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 ALA 3 1 MET 4 2 VAL 5 3 SER 6 4 GLN 7 5 PRO 8 6 ILE 9 7 LYS 10 8 LEU 11 9 LEU 12 10 VAL 13 11 GLY 14 12 LEU 15 13 ALA 16 14 ASN 17 15 PRO 18 16 GLY 19 17 PRO 20 18 GLU 21 19 TYR 22 20 ALA 23 21 LYS 24 22 THR 25 23 ARG 26 24 HIS 27 25 ASN 28 26 ALA 29 27 GLY 30 28 ALA 31 29 TRP 32 30 VAL 33 31 VAL 34 32 GLU 35 33 GLU 36 34 LEU 37 35 ALA 38 36 ARG 39 37 ILE 40 38 HIS 41 39 ASN 42 40 VAL 43 41 THR 44 42 LEU 45 43 LYS 46 44 ASN 47 45 GLU 48 46 PRO 49 47 LYS 50 48 PHE 51 49 PHE 52 50 GLY 53 51 LEU 54 52 THR 55 53 GLY 56 54 ARG 57 55 LEU 58 56 LEU 59 57 ILE 60 58 ASN 61 59 SER 62 60 GLN 63 61 GLU 64 62 LEU 65 63 ARG 66 64 VAL 67 65 LEU 68 66 ILE 69 67 PRO 70 68 THR 71 69 THR 72 70 PHE 73 71 MET 74 72 ASN 75 73 LEU 76 74 SER 77 75 GLY 78 76 LYS 79 77 ALA 80 78 ILE 81 79 ALA 82 80 ALA 83 81 LEU 84 82 ALA 85 83 ASN 86 84 PHE 87 85 TYR 88 86 GLN 89 87 ILE 90 88 LYS 91 89 PRO 92 90 GLU 93 91 GLU 94 92 ILE 95 93 MET 96 94 VAL 97 95 ALA 98 96 HIS 99 97 ASP 100 98 GLU 101 99 LEU 102 100 ASP 103 101 LEU 104 102 PRO 105 103 PRO 106 104 GLY 107 105 VAL 108 106 ALA 109 107 LYS 110 108 PHE 111 109 LYS 112 110 GLN 113 111 GLY 114 112 GLY 115 113 GLY 116 114 HIS 117 115 GLY 118 116 GLY 119 117 HIS 120 118 ASN 121 119 GLY 122 120 LEU 123 121 LYS 124 122 ASP 125 123 THR 126 124 ILE 127 125 SER 128 126 LYS 129 127 LEU 130 128 GLY 131 129 ASN 132 130 ASN 133 131 LYS 134 132 GLU 135 133 PHE 136 134 TYR 137 135 ARG 138 136 LEU 139 137 ARG 140 138 LEU 141 139 GLY 142 140 ILE 143 141 GLY 144 142 HIS 145 143 PRO 146 144 GLY 147 145 HIS 148 146 LYS 149 147 ASP 150 148 LYS 151 149 VAL 152 150 ALA 153 151 GLY 154 152 TYR 155 153 VAL 156 154 LEU 157 155 GLY 158 156 LYS 159 157 ALA 160 158 PRO 161 159 ALA 162 160 LYS 163 161 GLU 164 162 GLN 165 163 GLU 166 164 CYS 167 165 LEU 168 166 ASP 169 167 ALA 170 168 ALA 171 169 VAL 172 170 ASP 173 171 GLU 174 172 SER 175 173 VAL 176 174 ARG 177 175 CYS 178 176 LEU 179 177 GLU 180 178 ILE 181 179 LEU 182 180 MET 183 181 LYS 184 182 ASP 185 183 GLY 186 184 LEU 187 185 THR 188 186 LYS 189 187 ALA 190 188 GLN 191 189 ASN 192 190 ARG 193 191 LEU 194 192 HIS 195 193 THR 196 194 PHE 197 195 LYS 198 196 ALA 199 197 GLU 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 $VcPth-H24N_mutant g-proteobacteria 666 Bacteria . Vibrio cholerae 'El Tor' 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 $VcPth-H24N_mutant 'recombinant technology' . Escherichia coli BL21 pET-NH6 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VcPth-H24N_mutant . mM 0.5 1.0 '[U-100% 15N]' 'sodium azide' 0.1 % . . 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VcPth-H24N_mutant . mM 0.8 1.0 '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.1 % . . 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _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_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 700 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 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' 50 . mM pH 6.5 . 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 HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'VcPth-H24N mutant' _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 1 3 MET H H 8.489 0.020 1 2 1 3 MET C C 176.096 0.3 1 3 1 3 MET CA C 55.592 0.3 1 4 1 3 MET CB C 32.913 0.3 1 5 1 3 MET N N 120.677 0.3 1 6 2 4 VAL H H 8.249 0.020 1 7 2 4 VAL C C 175.785 0.3 1 8 2 4 VAL CA C 62.167 0.3 1 9 2 4 VAL CB C 32.930 0.3 1 10 2 4 VAL N N 122.549 0.3 1 11 3 5 SER H H 8.358 0.020 1 12 3 5 SER C C 173.543 0.3 1 13 3 5 SER CA C 58.253 0.3 1 14 3 5 SER CB C 63.564 0.3 1 15 3 5 SER N N 119.956 0.3 1 16 4 6 GLN H H 8.388 0.020 1 17 4 6 GLN CA C 53.478 0.3 1 18 4 6 GLN CB C 29.369 0.3 1 19 4 6 GLN N N 123.867 0.3 1 20 5 7 PRO C C 176.377 0.3 1 21 5 7 PRO CA C 64.328 0.3 1 22 5 7 PRO CB C 32.691 0.3 1 23 6 8 ILE H H 7.701 0.020 1 24 6 8 ILE C C 175.577 0.3 1 25 6 8 ILE CA C 59.036 0.3 1 26 6 8 ILE CB C 38.684 0.3 1 27 6 8 ILE N N 113.997 0.3 1 28 7 9 LYS H H 9.463 0.020 1 29 7 9 LYS C C 175.785 0.3 1 30 7 9 LYS CA C 56.766 0.3 1 31 7 9 LYS CB C 36.957 0.3 1 32 7 9 LYS N N 121.723 0.3 1 33 8 10 LEU H H 7.531 0.020 1 34 8 10 LEU C C 171.675 0.3 1 35 8 10 LEU CA C 53.219 0.3 1 36 8 10 LEU CB C 45.875 0.3 1 37 8 10 LEU N N 122.799 0.3 1 38 9 11 LEU H H 8.891 0.020 1 39 9 11 LEU C C 173.410 0.3 1 40 9 11 LEU CA C 52.935 0.3 1 41 9 11 LEU CB C 45.145 0.3 1 42 9 11 LEU N N 129.018 0.3 1 43 10 12 VAL H H 9.248 0.020 1 44 10 12 VAL C C 174.353 0.3 1 45 10 12 VAL CA C 58.880 0.3 1 46 10 12 VAL CB C 35.018 0.3 1 47 10 12 VAL N N 126.636 0.3 1 48 11 13 GLY H H 8.805 0.020 1 49 11 13 GLY C C 170.990 0.3 1 50 11 13 GLY CA C 45.172 0.3 1 51 11 13 GLY N N 115.796 0.3 1 52 12 14 LEU H H 7.336 0.020 1 53 12 14 LEU C C 176.003 0.3 1 54 12 14 LEU CA C 55.645 0.3 1 55 12 14 LEU CB C 40.328 0.3 1 56 12 14 LEU N N 119.153 0.3 1 57 13 15 ALA H H 8.496 0.020 1 58 13 15 ALA C C 177.124 0.3 1 59 13 15 ALA CA C 52.515 0.3 1 60 13 15 ALA CB C 25.218 0.3 1 61 13 15 ALA N N 121.386 0.3 1 62 14 16 ASN H H 8.563 0.020 1 63 14 16 ASN CA C 51.347 0.3 1 64 14 16 ASN CB C 40.484 0.3 1 65 14 16 ASN N N 116.022 0.3 1 66 17 19 PRO C C 179.148 0.3 1 67 17 19 PRO CA C 65.172 0.3 1 68 17 19 PRO CB C 31.916 0.3 1 69 18 20 GLU H H 9.746 0.020 1 70 18 20 GLU C C 177.807 0.3 1 71 18 20 GLU CA C 58.681 0.3 1 72 18 20 GLU CB C 28.083 0.3 1 73 18 20 GLU N N 118.788 0.3 1 74 19 21 TYR H H 7.283 0.020 1 75 19 21 TYR C C 177.549 0.3 1 76 19 21 TYR CA C 58.120 0.3 1 77 19 21 TYR CB C 38.941 0.3 1 78 19 21 TYR N N 116.240 0.3 1 79 20 22 ALA H H 7.224 0.020 1 80 20 22 ALA C C 178.214 0.3 1 81 20 22 ALA CA C 55.831 0.3 1 82 20 22 ALA CB C 19.347 0.3 1 83 20 22 ALA N N 123.913 0.3 1 84 21 23 LYS H H 8.899 0.020 1 85 21 23 LYS C C 176.314 0.3 1 86 21 23 LYS CA C 54.290 0.3 1 87 21 23 LYS CB C 31.625 0.3 1 88 21 23 LYS N N 115.038 0.3 1 89 22 24 THR H H 7.828 0.020 1 90 22 24 THR C C 175.069 0.3 1 91 22 24 THR CA C 61.110 0.3 1 92 22 24 THR CB C 72.109 0.3 1 93 22 24 THR N N 111.295 0.3 1 94 23 25 ARG C C 176.781 0.3 1 95 23 25 ARG CA C 60.993 0.3 1 96 23 25 ARG CB C 31.625 0.3 1 97 24 26 HIS H H 8.205 0.020 1 98 24 26 HIS C C 173.232 0.3 1 99 24 26 HIS CA C 53.356 0.3 1 100 24 26 HIS CB C 40.589 0.3 1 101 24 26 HIS N N 114.301 0.3 1 102 25 27 ASN H H 7.580 0.020 1 103 25 27 ASN C C 174.633 0.3 1 104 25 27 ASN CA C 52.235 0.3 1 105 25 27 ASN CB C 38.214 0.3 1 106 25 27 ASN N N 115.382 0.3 1 107 26 28 ALA H H 7.093 0.020 1 108 26 28 ALA C C 178.338 0.3 1 109 26 28 ALA CA C 54.664 0.3 1 110 26 28 ALA CB C 18.150 0.3 1 111 26 28 ALA N N 121.031 0.3 1 112 27 29 GLY H H 8.970 0.020 1 113 27 29 GLY C C 176.439 0.3 1 114 27 29 GLY CA C 47.136 0.3 1 115 27 29 GLY N N 100.465 0.3 1 116 28 30 ALA H H 7.056 0.020 1 117 28 30 ALA C C 179.303 0.3 1 118 28 30 ALA CA C 55.738 0.3 1 119 28 30 ALA CB C 18.332 0.3 1 120 28 30 ALA N N 124.347 0.3 1 121 29 31 TRP H H 7.894 0.020 1 122 29 31 TRP C C 180.082 0.3 1 123 29 31 TRP CA C 57.933 0.3 1 124 29 31 TRP CB C 28.620 0.3 1 125 29 31 TRP N N 118.002 0.3 1 126 30 32 VAL H H 7.314 0.020 1 127 30 32 VAL C C 176.657 0.3 1 128 30 32 VAL CA C 66.014 0.3 1 129 30 32 VAL CB C 31.916 0.3 1 130 30 32 VAL N N 116.775 0.3 1 131 31 33 VAL H H 6.988 0.020 1 132 31 33 VAL C C 177.093 0.3 1 133 31 33 VAL CA C 67.369 0.3 1 134 31 33 VAL CB C 31.379 0.3 1 135 31 33 VAL N N 118.831 0.3 1 136 32 34 GLU H H 9.155 0.020 1 137 32 34 GLU C C 179.715 0.3 1 138 32 34 GLU CA C 59.942 0.3 1 139 32 34 GLU CB C 29.880 0.3 1 140 32 34 GLU N N 117.987 0.3 1 141 33 35 GLU H H 7.942 0.020 1 142 33 35 GLU C C 177.560 0.3 1 143 33 35 GLU CA C 59.195 0.3 1 144 33 35 GLU CB C 28.620 0.3 1 145 33 35 GLU N N 120.159 0.3 1 146 34 36 LEU H H 8.294 0.020 1 147 34 36 LEU C C 178.429 0.3 1 148 34 36 LEU CA C 58.447 0.3 1 149 34 36 LEU CB C 42.441 0.3 1 150 34 36 LEU N N 121.042 0.3 1 151 35 37 ALA H H 8.485 0.020 1 152 35 37 ALA C C 178.930 0.3 1 153 35 37 ALA CA C 55.670 0.3 1 154 35 37 ALA CB C 16.890 0.3 1 155 35 37 ALA N N 118.428 0.3 1 156 36 38 ARG H H 8.053 0.020 1 157 36 38 ARG C C 181.390 0.3 1 158 36 38 ARG CA C 59.819 0.3 1 159 36 38 ARG CB C 30.559 0.3 1 160 36 38 ARG N N 119.151 0.3 1 161 37 39 ILE H H 8.376 0.020 1 162 37 39 ILE C C 177.342 0.3 1 163 37 39 ILE CA C 64.359 0.3 1 164 37 39 ILE CB C 38.120 0.3 1 165 37 39 ILE N N 118.989 0.3 1 166 38 40 HIS H H 7.444 0.020 1 167 38 40 HIS C C 172.983 0.3 1 168 38 40 HIS CA C 56.859 0.3 1 169 38 40 HIS CB C 29.686 0.3 1 170 38 40 HIS N N 116.321 0.3 1 171 39 41 ASN H H 7.913 0.020 1 172 39 41 ASN C C 174.104 0.3 1 173 39 41 ASN CA C 54.653 0.3 1 174 39 41 ASN CB C 37.353 0.3 1 175 39 41 ASN N N 117.045 0.3 1 176 40 42 VAL H H 8.551 0.020 1 177 40 42 VAL C C 175.361 0.3 1 178 40 42 VAL CA C 61.776 0.3 1 179 40 42 VAL CB C 34.222 0.3 1 180 40 42 VAL N N 120.077 0.3 1 181 41 43 THR H H 8.593 0.020 1 182 41 43 THR C C 174.033 0.3 1 183 41 43 THR CA C 61.776 0.3 1 184 41 43 THR CB C 69.525 0.3 1 185 41 43 THR N N 124.153 0.3 1 186 42 44 LEU H H 8.786 0.020 1 187 42 44 LEU C C 176.034 0.3 1 188 42 44 LEU CA C 54.809 0.3 1 189 42 44 LEU CB C 41.893 0.3 1 190 42 44 LEU N N 128.631 0.3 1 191 43 45 LYS H H 8.764 0.020 1 192 43 45 LYS C C 175.505 0.3 1 193 43 45 LYS CA C 54.496 0.3 1 194 43 45 LYS CB C 35.944 0.3 1 195 43 45 LYS N N 122.373 0.3 1 196 44 46 ASN H H 8.902 0.020 1 197 44 46 ASN C C 174.718 0.3 1 198 44 46 ASN CA C 54.484 0.3 1 199 44 46 ASN CB C 38.840 0.3 1 200 44 46 ASN N N 123.062 0.3 1 201 45 47 GLU H H 8.705 0.020 1 202 45 47 GLU CA C 53.244 0.3 1 203 45 47 GLU CB C 31.639 0.3 1 204 45 47 GLU N N 129.061 0.3 1 205 46 48 PRO C C 175.193 0.3 1 206 46 48 PRO CA C 64.985 0.3 1 207 46 48 PRO CB C 32.030 0.3 1 208 47 49 LYS H H 8.232 0.020 1 209 47 49 LYS C C 174.998 0.3 1 210 47 49 LYS CA C 57.862 0.3 1 211 47 49 LYS CB C 31.186 0.3 1 212 47 49 LYS N N 115.982 0.3 1 213 48 50 PHE H H 7.429 0.020 1 214 48 50 PHE C C 172.810 0.3 1 215 48 50 PHE CA C 53.870 0.3 1 216 48 50 PHE CB C 39.380 0.3 1 217 48 50 PHE N N 115.089 0.3 1 218 49 51 PHE H H 6.926 0.020 1 219 49 51 PHE C C 175.256 0.3 1 220 49 51 PHE CA C 58.019 0.3 1 221 49 51 PHE CB C 36.181 0.3 1 222 49 51 PHE N N 110.567 0.3 1 223 50 52 GLY H H 6.812 0.020 1 224 50 52 GLY C C 170.643 0.3 1 225 50 52 GLY CA C 47.136 0.3 1 226 50 52 GLY N N 136.958 0.3 1 227 51 53 LEU H H 8.755 0.020 1 228 51 53 LEU C C 177.248 0.3 1 229 51 53 LEU CA C 53.087 0.3 1 230 51 53 LEU CB C 44.130 0.3 1 231 51 53 LEU N N 119.507 0.3 1 232 52 54 THR H H 9.236 0.020 1 233 52 54 THR C C 173.886 0.3 1 234 52 54 THR CA C 58.961 0.3 1 235 52 54 THR CB C 72.578 0.3 1 236 52 54 THR N N 112.406 0.3 1 237 53 55 GLY H H 7.873 0.020 1 238 53 55 GLY C C 171.545 0.3 1 239 53 55 GLY CA C 45.024 0.3 1 240 53 55 GLY N N 105.812 0.3 1 241 54 56 ARG H H 8.590 0.020 1 242 54 56 ARG C C 172.671 0.3 1 243 54 56 ARG CA C 55.749 0.3 1 244 54 56 ARG CB C 32.813 0.3 1 245 54 56 ARG N N 122.416 0.3 1 246 55 57 LEU H H 8.964 0.020 1 247 55 57 LEU C C 174.011 0.3 1 248 55 57 LEU CA C 54.105 0.3 1 249 55 57 LEU CB C 44.242 0.3 1 250 55 57 LEU N N 125.260 0.3 1 251 56 58 LEU H H 8.398 0.020 1 252 56 58 LEU C C 176.345 0.3 1 253 56 58 LEU CA C 53.496 0.3 1 254 56 58 LEU CB C 43.694 0.3 1 255 56 58 LEU N N 123.445 0.3 1 256 57 59 ILE H H 8.613 0.020 1 257 57 59 ILE C C 175.536 0.3 1 258 57 59 ILE CA C 60.132 0.3 1 259 57 59 ILE CB C 40.484 0.3 1 260 57 59 ILE N N 123.963 0.3 1 261 58 60 ASN H H 9.503 0.020 1 262 58 60 ASN C C 174.976 0.3 1 263 58 60 ASN CA C 54.944 0.3 1 264 58 60 ASN CB C 37.745 0.3 1 265 58 60 ASN N N 127.680 0.3 1 266 59 61 SER H H 8.667 0.020 1 267 59 61 SER C C 172.609 0.3 1 268 59 61 SER CA C 60.316 0.3 1 269 59 61 SER CB C 61.871 0.3 1 270 59 61 SER N N 106.857 0.3 1 271 60 62 GLN H H 7.906 0.020 1 272 60 62 GLN C C 174.197 0.3 1 273 60 62 GLN CA C 54.183 0.3 1 274 60 62 GLN CB C 31.169 0.3 1 275 60 62 GLN N N 120.969 0.3 1 276 61 63 GLU H H 8.622 0.020 1 277 61 63 GLU C C 174.932 0.3 1 278 61 63 GLU CA C 55.827 0.3 1 279 61 63 GLU CB C 31.639 0.3 1 280 61 63 GLU N N 122.783 0.3 1 281 62 64 LEU H H 9.132 0.020 1 282 62 64 LEU C C 175.536 0.3 1 283 62 64 LEU CA C 53.713 0.3 1 284 62 64 LEU CB C 45.416 0.3 1 285 62 64 LEU N N 129.737 0.3 1 286 63 65 ARG H H 7.802 0.020 1 287 63 65 ARG C C 174.998 0.3 1 288 63 65 ARG CA C 55.983 0.3 1 289 63 65 ARG CB C 31.013 0.3 1 290 63 65 ARG N N 125.565 0.3 1 291 64 66 VAL H H 8.183 0.020 1 292 64 66 VAL C C 174.353 0.3 1 293 64 66 VAL CA C 57.605 0.3 1 294 64 66 VAL CB C 34.927 0.3 1 295 64 66 VAL N N 112.818 0.3 1 296 65 67 LEU H H 8.136 0.020 1 297 65 67 LEU C C 174.353 0.3 1 298 65 67 LEU CA C 53.557 0.3 1 299 65 67 LEU CB C 47.686 0.3 1 300 65 67 LEU N N 122.456 0.3 1 301 66 68 ILE H H 9.132 0.020 1 302 66 68 ILE CA C 58.567 0.3 1 303 66 68 ILE CB C 41.815 0.3 1 304 66 68 ILE N N 127.129 0.3 1 305 67 69 PRO C C 177.373 0.3 1 306 67 69 PRO CA C 62.978 0.3 1 307 67 69 PRO CB C 33.109 0.3 1 308 68 70 THR H H 9.585 0.020 1 309 68 70 THR C C 174.197 0.3 1 310 68 70 THR CA C 60.362 0.3 1 311 68 70 THR CB C 67.177 0.3 1 312 68 70 THR N N 114.795 0.3 1 313 69 71 THR H H 6.999 0.020 1 314 69 71 THR C C 176.781 0.3 1 315 69 71 THR CA C 61.437 0.3 1 316 69 71 THR CB C 70.738 0.3 1 317 69 71 THR N N 110.963 0.3 1 318 70 72 PHE H H 8.065 0.020 1 319 70 72 PHE C C 179.029 0.3 1 320 70 72 PHE CA C 62.137 0.3 1 321 70 72 PHE CB C 38.702 0.3 1 322 70 72 PHE N N 112.966 0.3 1 323 71 73 MET H H 8.553 0.020 1 324 71 73 MET C C 179.210 0.3 1 325 71 73 MET CA C 58.167 0.3 1 326 71 73 MET CB C 32.016 0.3 1 327 71 73 MET N N 121.560 0.3 1 328 72 74 ASN H H 8.807 0.020 1 329 72 74 ASN C C 173.512 0.3 1 330 72 74 ASN CA C 54.664 0.3 1 331 72 74 ASN CB C 36.862 0.3 1 332 72 74 ASN N N 115.399 0.3 1 333 73 75 LEU H H 7.438 0.020 1 334 73 75 LEU C C 177.653 0.3 1 335 73 75 LEU CA C 53.870 0.3 1 336 73 75 LEU CB C 43.537 0.3 1 337 73 75 LEU N N 118.973 0.3 1 338 74 76 SER H H 7.522 0.020 1 339 74 76 SER C C 175.640 0.3 1 340 74 76 SER CA C 63.352 0.3 1 341 74 76 SER CB C 65.167 0.3 1 342 74 76 SER N N 114.176 0.3 1 343 75 77 GLY H H 9.948 0.020 1 344 75 77 GLY C C 174.954 0.3 1 345 75 77 GLY CA C 48.008 0.3 1 346 75 77 GLY N N 108.002 0.3 1 347 76 78 LYS H H 7.947 0.020 1 348 76 78 LYS C C 178.930 0.3 1 349 76 78 LYS CA C 59.148 0.3 1 350 76 78 LYS CB C 32.813 0.3 1 351 76 78 LYS N N 120.283 0.3 1 352 77 79 ALA H H 6.817 0.020 1 353 77 79 ALA C C 177.342 0.3 1 354 77 79 ALA CA C 54.966 0.3 1 355 77 79 ALA CB C 20.380 0.3 1 356 77 79 ALA N N 121.444 0.3 1 357 78 80 ILE H H 7.097 0.020 1 358 78 80 ILE C C 177.062 0.3 1 359 78 80 ILE CA C 65.846 0.3 1 360 78 80 ILE CB C 39.154 0.3 1 361 78 80 ILE N N 115.611 0.3 1 362 79 81 ALA H H 8.633 0.020 1 363 79 81 ALA C C 179.329 0.3 1 364 79 81 ALA CA C 55.044 0.3 1 365 79 81 ALA CB C 18.008 0.3 1 366 79 81 ALA N N 118.086 0.3 1 367 80 82 ALA H H 7.422 0.020 1 368 80 82 ALA C C 180.673 0.3 1 369 80 82 ALA CA C 55.592 0.3 1 370 80 82 ALA CB C 18.723 0.3 1 371 80 82 ALA N N 118.850 0.3 1 372 81 83 LEU H H 7.925 0.020 1 373 81 83 LEU C C 178.750 0.3 1 374 81 83 LEU CA C 59.195 0.3 1 375 81 83 LEU CB C 42.598 0.3 1 376 81 83 LEU N N 120.113 0.3 1 377 82 84 ALA H H 8.896 0.020 1 378 82 84 ALA C C 180.175 0.3 1 379 82 84 ALA CA C 56.140 0.3 1 380 82 84 ALA CB C 17.236 0.3 1 381 82 84 ALA N N 120.965 0.3 1 382 83 85 ASN H H 8.628 0.020 1 383 83 85 ASN C C 178.182 0.3 1 384 83 85 ASN CA C 55.827 0.3 1 385 83 85 ASN CB C 38.217 0.3 1 386 83 85 ASN N N 113.918 0.3 1 387 84 86 PHE H H 7.600 0.020 1 388 84 86 PHE C C 176.999 0.3 1 389 84 86 PHE CA C 61.951 0.3 1 390 84 86 PHE CB C 40.059 0.3 1 391 84 86 PHE N N 121.359 0.3 1 392 85 87 TYR H H 7.553 0.020 1 393 85 87 TYR C C 173.732 0.3 1 394 85 87 TYR CA C 59.193 0.3 1 395 85 87 TYR CB C 38.605 0.3 1 396 85 87 TYR N N 113.047 0.3 1 397 86 88 GLN H H 7.680 0.020 1 398 86 88 GLN C C 174.675 0.3 1 399 86 88 GLN CA C 57.236 0.3 1 400 86 88 GLN CB C 25.846 0.3 1 401 86 88 GLN N N 117.720 0.3 1 402 87 89 ILE H H 8.777 0.020 1 403 87 89 ILE C C 175.474 0.3 1 404 87 89 ILE CA C 61.437 0.3 1 405 87 89 ILE CB C 40.484 0.3 1 406 87 89 ILE N N 122.090 0.3 1 407 88 90 LYS H H 8.941 0.020 1 408 88 90 LYS CA C 54.887 0.3 1 409 88 90 LYS CB C 31.639 0.3 1 410 88 90 LYS N N 128.724 0.3 1 411 89 91 PRO C C 176.657 0.3 1 412 89 91 PRO CA C 66.297 0.3 1 413 89 91 PRO CB C 31.703 0.3 1 414 90 92 GLU H H 9.320 0.020 1 415 90 92 GLU C C 176.190 0.3 1 416 90 92 GLU CA C 59.036 0.3 1 417 90 92 GLU CB C 28.508 0.3 1 418 90 92 GLU N N 111.340 0.3 1 419 91 93 GLU H H 8.090 0.020 1 420 91 93 GLU C C 175.254 0.3 1 421 91 93 GLU CA C 54.653 0.3 1 422 91 93 GLU CB C 30.856 0.3 1 423 91 93 GLU N N 116.294 0.3 1 424 92 94 ILE H H 8.015 0.020 1 425 92 94 ILE C C 173.792 0.3 1 426 92 94 ILE CA C 60.837 0.3 1 427 92 94 ILE CB C 40.171 0.3 1 428 92 94 ILE N N 122.760 0.3 1 429 93 95 MET H H 9.155 0.020 1 430 93 95 MET C C 173.543 0.3 1 431 93 95 MET CA C 53.322 0.3 1 432 93 95 MET CB C 36.570 0.3 1 433 93 95 MET N N 125.382 0.3 1 434 94 96 VAL H H 9.372 0.020 1 435 94 96 VAL C C 174.477 0.3 1 436 94 96 VAL CA C 61.306 0.3 1 437 94 96 VAL CB C 33.273 0.3 1 438 94 96 VAL N N 128.639 0.3 1 439 95 97 ALA H H 10.054 0.020 1 440 95 97 ALA C C 175.640 0.3 1 441 95 97 ALA CA C 50.141 0.3 1 442 95 97 ALA CB C 19.701 0.3 1 443 95 97 ALA N N 132.732 0.3 1 444 96 98 HIS H H 8.967 0.020 1 445 96 98 HIS C C 171.332 0.3 1 446 96 98 HIS CA C 53.870 0.3 1 447 96 98 HIS CB C 32.578 0.3 1 448 96 98 HIS N N 119.488 0.3 1 449 97 99 ASP H H 10.759 0.020 1 450 97 99 ASP C C 177.902 0.3 1 451 97 99 ASP CA C 53.635 0.3 1 452 97 99 ASP CB C 40.249 0.3 1 453 97 99 ASP N N 116.664 0.3 1 454 98 100 GLU H H 9.061 0.020 1 455 98 100 GLU C C 175.038 0.3 1 456 98 100 GLU CA C 53.635 0.3 1 457 98 100 GLU CB C 33.439 0.3 1 458 98 100 GLU N N 127.012 0.3 1 459 99 101 LEU H H 8.759 0.020 1 460 99 101 LEU C C 178.128 0.3 1 461 99 101 LEU CA C 57.001 0.3 1 462 99 101 LEU CB C 44.555 0.3 1 463 99 101 LEU N N 132.903 0.3 1 464 100 102 ASP H H 9.136 0.020 1 465 100 102 ASP C C 175.162 0.3 1 466 100 102 ASP CA C 54.966 0.3 1 467 100 102 ASP CB C 40.876 0.3 1 468 100 102 ASP N N 114.109 0.3 1 469 101 103 LEU H H 7.409 0.020 1 470 101 103 LEU CA C 51.365 0.3 1 471 101 103 LEU CB C 45.338 0.3 1 472 101 103 LEU N N 120.105 0.3 1 473 103 105 PRO C C 178.494 0.3 1 474 103 105 PRO CA C 62.838 0.3 1 475 103 105 PRO CB C 31.237 0.3 1 476 104 106 GLY H H 9.849 0.020 1 477 104 106 GLY C C 172.017 0.3 1 478 104 106 GLY CA C 45.682 0.3 1 479 104 106 GLY N N 114.114 0.3 1 480 105 107 VAL H H 7.498 0.020 1 481 105 107 VAL C C 174.654 0.3 1 482 105 107 VAL CA C 60.523 0.3 1 483 105 107 VAL CB C 34.927 0.3 1 484 105 107 VAL N N 116.362 0.3 1 485 106 108 ALA H H 9.437 0.020 1 486 106 108 ALA C C 174.954 0.3 1 487 106 108 ALA CA C 51.521 0.3 1 488 106 108 ALA CB C 23.385 0.3 1 489 106 108 ALA N N 129.797 0.3 1 490 107 109 LYS H H 8.164 0.020 1 491 107 109 LYS C C 176.262 0.3 1 492 107 109 LYS CA C 54.574 0.3 1 493 107 109 LYS CB C 39.477 0.3 1 494 107 109 LYS N N 114.157 0.3 1 495 108 110 PHE H H 11.603 0.020 1 496 108 110 PHE C C 177.828 0.3 1 497 108 110 PHE CA C 56.688 0.3 1 498 108 110 PHE CB C 41.513 0.3 1 499 108 110 PHE N N 122.914 0.3 1 500 109 111 LYS H H 9.268 0.020 1 501 109 111 LYS C C 173.152 0.3 1 502 109 111 LYS CA C 56.218 0.3 1 503 109 111 LYS CB C 38.449 0.3 1 504 109 111 LYS N N 122.943 0.3 1 505 110 112 GLN H H 8.916 0.020 1 506 110 112 GLN C C 175.040 0.3 1 507 110 112 GLN CA C 55.738 0.3 1 508 110 112 GLN CB C 29.447 0.3 1 509 110 112 GLN N N 127.206 0.3 1 510 111 113 GLY H H 7.139 0.020 1 511 111 113 GLY C C 171.613 0.3 1 512 111 113 GLY CA C 44.615 0.3 1 513 111 113 GLY N N 114.123 0.3 1 514 112 114 GLY H H 7.627 0.020 1 515 112 114 GLY C C 174.789 0.3 1 516 112 114 GLY CA C 43.381 0.3 1 517 112 114 GLY N N 102.472 0.3 1 518 113 115 GLY H H 8.112 0.020 1 519 113 115 GLY C C 174.851 0.3 1 520 113 115 GLY CA C 44.822 0.3 1 521 113 115 GLY N N 104.234 0.3 1 522 114 116 HIS H H 7.441 0.020 1 523 114 116 HIS C C 177.715 0.3 1 524 114 116 HIS CA C 55.318 0.3 1 525 114 116 HIS CB C 31.738 0.3 1 526 114 116 HIS N N 114.493 0.3 1 527 115 117 GLY H H 8.420 0.020 1 528 115 117 GLY C C 175.298 0.3 1 529 115 117 GLY CA C 47.136 0.3 1 530 115 117 GLY N N 112.111 0.3 1 531 116 118 GLY H H 11.096 0.020 1 532 116 118 GLY C C 174.135 0.3 1 533 116 118 GLY CA C 45.024 0.3 1 534 116 118 GLY N N 112.947 0.3 1 535 117 119 HIS H H 8.205 0.020 1 536 117 119 HIS C C 177.342 0.3 1 537 117 119 HIS CA C 57.793 0.3 1 538 117 119 HIS CB C 32.422 0.3 1 539 117 119 HIS N N 124.876 0.3 1 540 118 120 ASN H H 8.991 0.020 1 541 118 120 ASN C C 178.751 0.3 1 542 118 120 ASN CA C 56.439 0.3 1 543 118 120 ASN CB C 38.120 0.3 1 544 118 120 ASN N N 127.242 0.3 1 545 119 121 GLY H H 9.526 0.020 1 546 119 121 GLY C C 177.311 0.3 1 547 119 121 GLY CA C 47.233 0.3 1 548 119 121 GLY N N 113.082 0.3 1 549 120 122 LEU H H 8.592 0.020 1 550 120 122 LEU C C 178.681 0.3 1 551 120 122 LEU CA C 58.027 0.3 1 552 120 122 LEU CB C 42.833 0.3 1 553 120 122 LEU N N 126.157 0.3 1 554 121 123 LYS H H 8.681 0.020 1 555 121 123 LYS C C 178.694 0.3 1 556 121 123 LYS CA C 60.837 0.3 1 557 121 123 LYS CB C 33.204 0.3 1 558 121 123 LYS N N 119.824 0.3 1 559 122 124 ASP H H 7.293 0.020 1 560 122 124 ASP C C 178.107 0.3 1 561 122 124 ASP CA C 58.175 0.3 1 562 122 124 ASP CB C 43.694 0.3 1 563 122 124 ASP N N 117.511 0.3 1 564 123 125 THR H H 7.693 0.020 1 565 123 125 THR C C 174.571 0.3 1 566 123 125 THR CA C 69.447 0.3 1 567 123 125 THR CB C 67.803 0.3 1 568 123 125 THR N N 116.884 0.3 1 569 124 126 ILE H H 8.119 0.020 1 570 124 126 ILE C C 178.992 0.3 1 571 124 126 ILE CA C 65.167 0.3 1 572 124 126 ILE CB C 39.593 0.3 1 573 124 126 ILE N N 118.986 0.3 1 574 125 127 SER H H 7.344 0.020 1 575 125 127 SER C C 179.085 0.3 1 576 125 127 SER CA C 62.091 0.3 1 577 125 127 SER CB C 63.263 0.3 1 578 125 127 SER N N 111.106 0.3 1 579 126 128 LYS H H 8.369 0.020 1 580 126 128 LYS C C 178.214 0.3 1 581 126 128 LYS CA C 58.260 0.3 1 582 126 128 LYS CB C 32.594 0.3 1 583 126 128 LYS N N 119.090 0.3 1 584 127 129 LEU H H 7.781 0.020 1 585 127 129 LEU C C 176.408 0.3 1 586 127 129 LEU CA C 54.343 0.3 1 587 127 129 LEU CB C 40.530 0.3 1 588 127 129 LEU N N 119.736 0.3 1 589 128 130 GLY H H 7.756 0.020 1 590 128 130 GLY C C 179.210 0.3 1 591 128 130 GLY CA C 46.845 0.3 1 592 128 130 GLY N N 107.954 0.3 1 593 129 131 ASN H H 8.242 0.020 1 594 129 131 ASN CA C 54.261 0.3 1 595 129 131 ASN CB C 37.040 0.3 1 596 129 131 ASN N N 116.176 0.3 1 597 131 133 LYS C C 178.556 0.3 1 598 131 133 LYS CA C 55.645 0.3 1 599 131 133 LYS CB C 33.252 0.3 1 600 132 134 GLU H H 8.674 0.020 1 601 132 134 GLU C C 175.318 0.3 1 602 132 134 GLU CA C 56.766 0.3 1 603 132 134 GLU CB C 27.803 0.3 1 604 132 134 GLU N N 119.390 0.3 1 605 133 135 PHE H H 6.626 0.020 1 606 133 135 PHE C C 177.622 0.3 1 607 133 135 PHE CA C 55.201 0.3 1 608 133 135 PHE CB C 39.865 0.3 1 609 133 135 PHE N N 114.403 0.3 1 610 134 136 TYR H H 9.233 0.020 1 611 134 136 TYR C C 176.127 0.3 1 612 134 136 TYR CA C 59.335 0.3 1 613 134 136 TYR CB C 41.125 0.3 1 614 134 136 TYR N N 121.089 0.3 1 615 135 137 ARG H H 9.887 0.020 1 616 135 137 ARG C C 174.135 0.3 1 617 135 137 ARG CA C 55.037 0.3 1 618 135 137 ARG CB C 32.187 0.3 1 619 135 137 ARG N N 119.836 0.3 1 620 136 138 LEU H H 8.617 0.020 1 621 136 138 LEU C C 173.045 0.3 1 622 136 138 LEU CA C 54.731 0.3 1 623 136 138 LEU CB C 42.989 0.3 1 624 136 138 LEU N N 126.291 0.3 1 625 137 139 ARG H H 9.216 0.020 1 626 137 139 ARG C C 174.010 0.3 1 627 137 139 ARG CA C 54.484 0.3 1 628 137 139 ARG CB C 32.013 0.3 1 629 137 139 ARG N N 124.501 0.3 1 630 138 140 LEU H H 8.633 0.020 1 631 138 140 LEU C C 175.785 0.3 1 632 138 140 LEU CA C 53.543 0.3 1 633 138 140 LEU CB C 41.580 0.3 1 634 138 140 LEU N N 126.021 0.3 1 635 139 141 GLY H H 8.493 0.020 1 636 139 141 GLY C C 174.415 0.3 1 637 139 141 GLY CA C 48.687 0.3 1 638 139 141 GLY N N 112.978 0.3 1 639 140 142 ILE H H 8.125 0.020 1 640 140 142 ILE C C 178.707 0.3 1 641 140 142 ILE CA C 60.689 0.3 1 642 140 142 ILE CB C 41.804 0.3 1 643 140 142 ILE N N 112.227 0.3 1 644 141 143 GLY H H 9.362 0.020 1 645 141 143 GLY C C 167.409 0.3 1 646 141 143 GLY CA C 45.416 0.3 1 647 141 143 GLY N N 116.283 0.3 1 648 142 144 HIS H H 7.617 0.020 1 649 142 144 HIS CA C 53.087 0.3 1 650 142 144 HIS CB C 34.613 0.3 1 651 142 144 HIS N N 112.799 0.3 1 652 143 145 PRO C C 176.750 0.3 1 653 143 145 PRO CA C 63.165 0.3 1 654 143 145 PRO CB C 32.828 0.3 1 655 144 146 GLY H H 8.099 0.020 1 656 144 146 GLY C C 173.294 0.3 1 657 144 146 GLY CA C 44.324 0.3 1 658 144 146 GLY N N 107.389 0.3 1 659 145 147 HIS H H 7.035 0.020 1 660 145 147 HIS CA C 56.859 0.3 1 661 145 147 HIS CB C 33.661 0.3 1 662 145 147 HIS N N 117.496 0.3 1 663 146 148 LYS C C 178.400 0.3 1 664 146 148 LYS CA C 59.447 0.3 1 665 146 148 LYS CB C 32.110 0.3 1 666 147 149 ASP H H 10.525 0.020 1 667 147 149 ASP C C 177.217 0.3 1 668 147 149 ASP CA C 56.054 0.3 1 669 147 149 ASP CB C 40.093 0.3 1 670 147 149 ASP N N 121.829 0.3 1 671 148 150 LYS H H 7.748 0.020 1 672 148 150 LYS C C 177.342 0.3 1 673 148 150 LYS CA C 55.827 0.3 1 674 148 150 LYS CB C 34.613 0.3 1 675 148 150 LYS N N 116.882 0.3 1 676 149 151 VAL H H 7.344 0.020 1 677 149 151 VAL C C 176.241 0.3 1 678 149 151 VAL CA C 67.757 0.3 1 679 149 151 VAL CB C 32.109 0.3 1 680 149 151 VAL N N 121.237 0.3 1 681 150 152 ALA H H 8.690 0.020 1 682 150 152 ALA C C 180.269 0.3 1 683 150 152 ALA CA C 55.827 0.3 1 684 150 152 ALA CB C 17.627 0.3 1 685 150 152 ALA N N 121.768 0.3 1 686 151 153 GLY H H 8.375 0.020 1 687 151 153 GLY C C 176.065 0.3 1 688 151 153 GLY CA C 45.964 0.3 1 689 151 153 GLY N N 102.260 0.3 1 690 152 154 TYR H H 7.971 0.020 1 691 152 154 TYR C C 179.694 0.3 1 692 152 154 TYR CA C 61.385 0.3 1 693 152 154 TYR CB C 40.104 0.3 1 694 152 154 TYR N N 124.072 0.3 1 695 153 155 VAL H H 8.512 0.020 1 696 153 155 VAL C C 175.442 0.3 1 697 153 155 VAL CA C 65.142 0.3 1 698 153 155 VAL CB C 31.091 0.3 1 699 153 155 VAL N N 113.445 0.3 1 700 154 156 LEU H H 6.817 0.020 1 701 154 156 LEU C C 175.297 0.3 1 702 154 156 LEU CA C 53.948 0.3 1 703 154 156 LEU CB C 40.641 0.3 1 704 154 156 LEU N N 117.340 0.3 1 705 155 157 GLY H H 7.374 0.020 1 706 155 157 GLY C C 171.844 0.3 1 707 155 157 GLY CA C 43.615 0.3 1 708 155 157 GLY N N 107.619 0.3 1 709 156 158 LYS H H 8.160 0.020 1 710 156 158 LYS C C 176.408 0.3 1 711 156 158 LYS CA C 54.887 0.3 1 712 156 158 LYS CB C 33.518 0.3 1 713 156 158 LYS N N 118.304 0.3 1 714 157 159 ALA H H 9.732 0.020 1 715 157 159 ALA CA C 50.895 0.3 1 716 157 159 ALA CB C 17.784 0.3 1 717 157 159 ALA N N 130.848 0.3 1 718 158 160 PRO C C 176.626 0.3 1 719 158 160 PRO CA C 62.167 0.3 1 720 158 160 PRO CB C 32.343 0.3 1 721 159 161 ALA H H 8.563 0.020 1 722 159 161 ALA C C 179.739 0.3 1 723 159 161 ALA CA C 56.625 0.3 1 724 159 161 ALA CB C 18.626 0.3 1 725 159 161 ALA N N 123.829 0.3 1 726 160 162 LYS H H 8.864 0.020 1 727 160 162 LYS C C 179.115 0.3 1 728 160 162 LYS CA C 58.914 0.3 1 729 160 162 LYS CB C 31.561 0.3 1 730 160 162 LYS N N 116.974 0.3 1 731 161 163 GLU H H 6.943 0.020 1 732 161 163 GLU C C 178.707 0.3 1 733 161 163 GLU CA C 59.475 0.3 1 734 161 163 GLU CB C 31.247 0.3 1 735 161 163 GLU N N 118.697 0.3 1 736 162 164 GLN H H 8.954 0.020 1 737 162 164 GLN C C 177.184 0.3 1 738 162 164 GLN CA C 58.019 0.3 1 739 162 164 GLN CB C 28.273 0.3 1 740 162 164 GLN N N 120.422 0.3 1 741 163 165 GLU H H 8.013 0.020 1 742 163 165 GLU C C 180.144 0.3 1 743 163 165 GLU CA C 59.897 0.3 1 744 163 165 GLU CB C 29.760 0.3 1 745 163 165 GLU N N 118.027 0.3 1 746 164 166 CYS H H 7.262 0.020 1 747 164 166 CYS C C 176.688 0.3 1 748 164 166 CYS CA C 63.212 0.3 1 749 164 166 CYS CB C 25.808 0.3 1 750 164 166 CYS N N 118.817 0.3 1 751 165 167 LEU H H 8.348 0.020 1 752 165 167 LEU C C 178.836 0.3 1 753 165 167 LEU CA C 58.410 0.3 1 754 165 167 LEU CB C 42.285 0.3 1 755 165 167 LEU N N 121.654 0.3 1 756 166 168 ASP H H 9.116 0.020 1 757 166 168 ASP C C 178.899 0.3 1 758 166 168 ASP CA C 57.392 0.3 1 759 166 168 ASP CB C 39.701 0.3 1 760 166 168 ASP N N 119.471 0.3 1 761 167 169 ALA H H 7.695 0.020 1 762 167 169 ALA C C 180.616 0.3 1 763 167 169 ALA CA C 54.966 0.3 1 764 167 169 ALA CB C 18.488 0.3 1 765 167 169 ALA N N 122.309 0.3 1 766 168 170 ALA H H 8.160 0.020 1 767 168 170 ALA C C 180.917 0.3 1 768 168 170 ALA CA C 55.318 0.3 1 769 168 170 ALA CB C 17.705 0.3 1 770 168 170 ALA N N 122.835 0.3 1 771 169 171 VAL H H 9.023 0.020 1 772 169 171 VAL C C 177.373 0.3 1 773 169 171 VAL CA C 67.416 0.3 1 774 169 171 VAL CB C 31.639 0.3 1 775 169 171 VAL N N 124.799 0.3 1 776 170 172 ASP H H 8.061 0.020 1 777 170 172 ASP C C 178.867 0.3 1 778 170 172 ASP CA C 57.862 0.3 1 779 170 172 ASP CB C 40.447 0.3 1 780 170 172 ASP N N 119.322 0.3 1 781 171 173 GLU H H 7.786 0.020 1 782 171 173 GLU C C 179.050 0.3 1 783 171 173 GLU CA C 58.175 0.3 1 784 171 173 GLU CB C 28.116 0.3 1 785 171 173 GLU N N 119.983 0.3 1 786 172 174 SER H H 8.430 0.020 1 787 172 174 SER C C 175.919 0.3 1 788 172 174 SER CA C 64.286 0.3 1 789 172 174 SER CB C 62.110 0.3 1 790 172 174 SER N N 119.344 0.3 1 791 173 175 VAL H H 8.286 0.020 1 792 173 175 VAL C C 178.182 0.3 1 793 173 175 VAL CA C 67.603 0.3 1 794 173 175 VAL CB C 31.089 0.3 1 795 173 175 VAL N N 122.004 0.3 1 796 174 176 ARG H H 7.612 0.020 1 797 174 176 ARG C C 180.938 0.3 1 798 174 176 ARG CA C 59.299 0.3 1 799 174 176 ARG CB C 30.073 0.3 1 800 174 176 ARG N N 118.647 0.3 1 801 175 177 CYS H H 8.617 0.020 1 802 175 177 CYS C C 176.541 0.3 1 803 175 177 CYS CA C 64.286 0.3 1 804 175 177 CYS CB C 26.823 0.3 1 805 175 177 CYS N N 117.078 0.3 1 806 176 178 LEU H H 8.693 0.020 1 807 176 178 LEU C C 178.450 0.3 1 808 176 178 LEU CA C 57.862 0.3 1 809 176 178 LEU CB C 41.893 0.3 1 810 176 178 LEU N N 125.638 0.3 1 811 177 179 GLU H H 7.518 0.020 1 812 177 179 GLU C C 179.303 0.3 1 813 177 179 GLU CA C 60.523 0.3 1 814 177 179 GLU CB C 28.956 0.3 1 815 177 179 GLU N N 118.405 0.3 1 816 178 180 ILE H H 7.382 0.020 1 817 178 180 ILE C C 177.715 0.3 1 818 178 180 ILE CA C 65.142 0.3 1 819 178 180 ILE CB C 38.262 0.3 1 820 178 180 ILE N N 119.003 0.3 1 821 179 181 LEU H H 8.480 0.020 1 822 179 181 LEU C C 178.182 0.3 1 823 179 181 LEU CA C 58.645 0.3 1 824 179 181 LEU CB C 41.893 0.3 1 825 179 181 LEU N N 123.962 0.3 1 826 180 182 MET H H 7.160 0.020 1 827 180 182 MET C C 176.252 0.3 1 828 180 182 MET CA C 55.905 0.3 1 829 180 182 MET CB C 31.013 0.3 1 830 180 182 MET N N 113.110 0.3 1 831 181 183 LYS H H 7.614 0.020 1 832 181 183 LYS C C 176.345 0.3 1 833 181 183 LYS CA C 58.541 0.3 1 834 181 183 LYS CB C 34.927 0.3 1 835 181 183 LYS N N 118.236 0.3 1 836 182 184 ASP H H 9.170 0.020 1 837 182 184 ASP C C 177.342 0.3 1 838 182 184 ASP CA C 54.887 0.3 1 839 182 184 ASP CB C 44.790 0.3 1 840 182 184 ASP N N 116.894 0.3 1 841 183 185 GLY H H 7.721 0.020 1 842 183 185 GLY C C 173.263 0.3 1 843 183 185 GLY CA C 44.641 0.3 1 844 183 185 GLY N N 110.586 0.3 1 845 184 186 LEU H H 8.347 0.020 1 846 184 186 LEU C C 177.622 0.3 1 847 184 186 LEU CA C 58.410 0.3 1 848 184 186 LEU CB C 42.206 0.3 1 849 184 186 LEU N N 118.861 0.3 1 850 185 187 THR H H 8.307 0.020 1 851 185 187 THR C C 176.376 0.3 1 852 185 187 THR CA C 67.322 0.3 1 853 185 187 THR CB C 68.351 0.3 1 854 185 187 THR N N 115.745 0.3 1 855 186 188 LYS H H 8.226 0.020 1 856 186 188 LYS C C 179.329 0.3 1 857 186 188 LYS CA C 59.381 0.3 1 858 186 188 LYS CB C 32.343 0.3 1 859 186 188 LYS N N 120.308 0.3 1 860 187 189 ALA H H 7.539 0.020 1 861 187 189 ALA C C 178.772 0.3 1 862 187 189 ALA CA C 55.905 0.3 1 863 187 189 ALA CB C 19.584 0.3 1 864 187 189 ALA N N 122.016 0.3 1 865 188 190 GLN H H 9.109 0.020 1 866 188 190 GLN C C 176.863 0.3 1 867 188 190 GLN CA C 59.036 0.3 1 868 188 190 GLN CB C 29.056 0.3 1 869 188 190 GLN N N 118.007 0.3 1 870 189 191 ASN H H 8.246 0.020 1 871 189 191 ASN C C 177.476 0.3 1 872 189 191 ASN CA C 55.670 0.3 1 873 189 191 ASN CB C 37.732 0.3 1 874 189 191 ASN N N 117.265 0.3 1 875 190 192 ARG H H 7.184 0.020 1 876 190 192 ARG C C 178.307 0.3 1 877 190 192 ARG CA C 59.036 0.3 1 878 190 192 ARG CB C 29.760 0.3 1 879 190 192 ARG N N 117.427 0.3 1 880 191 193 LEU H H 8.598 0.020 1 881 191 193 LEU C C 179.373 0.3 1 882 191 193 LEU CA C 58.645 0.3 1 883 191 193 LEU CB C 41.502 0.3 1 884 191 193 LEU N N 122.246 0.3 1 885 192 194 HIS H H 8.993 0.020 1 886 192 194 HIS C C 177.163 0.3 1 887 192 194 HIS CA C 57.001 0.3 1 888 192 194 HIS CB C 28.351 0.3 1 889 192 194 HIS N N 113.739 0.3 1 890 193 195 THR H H 7.617 0.020 1 891 193 195 THR C C 174.053 0.3 1 892 193 195 THR CA C 62.011 0.3 1 893 193 195 THR CB C 69.995 0.3 1 894 193 195 THR N N 110.280 0.3 1 895 194 196 PHE H H 7.712 0.020 1 896 194 196 PHE C C 175.640 0.3 1 897 194 196 PHE CA C 59.148 0.3 1 898 194 196 PHE CB C 39.858 0.3 1 899 194 196 PHE N N 124.868 0.3 1 900 195 197 LYS H H 7.601 0.020 1 901 195 197 LYS C C 173.886 0.3 1 902 195 197 LYS CA C 56.453 0.3 1 903 195 197 LYS CB C 34.927 0.3 1 904 195 197 LYS N N 128.806 0.3 1 905 196 198 ALA H H 8.307 0.020 1 906 196 198 ALA C C 175.619 0.3 1 907 196 198 ALA CA C 52.148 0.3 1 908 196 198 ALA CB C 20.602 0.3 1 909 196 198 ALA N N 129.731 0.3 1 910 197 199 GLU H H 7.840 0.020 1 911 197 199 GLU C C 180.616 0.3 1 912 197 199 GLU CA C 57.471 0.3 1 913 197 199 GLU CB C 32.500 0.3 1 914 197 199 GLU N N 125.481 0.3 1 stop_ save_