data_26745 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N assignments for Sortase C1 (SrtC1) from Streptococcus pneumoniae ; _BMRB_accession_number 26745 _BMRB_flat_file_name bmr26745.str _Entry_type original _Submission_date 2016-02-13 _Accession_date 2016-02-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone 1H, 13C, and 15N assignments for Sortase C1 from Streptococcus pneumoniae' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jacobitz Alex W. . 2 Clubb Robert T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 339 "13C chemical shifts" 310 "15N chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-26 update BMRB 'update entry citation' 2016-07-14 original author 'original release' stop_ _Original_release_date 2016-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The "Lid" in the Streptococcus pneumoniae SrtC1 Sortase Adopts a Rigid Structure that Regulates Substrate Access to the Active Site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27109553 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jacobitz Alex W. . 2 Naziga Emmanuel B. . 3 'Sung Wook' Yi . . 4 McConnell Scott A. . 5 Peterson Robert . . 6 Jung Michael E. . 7 Clubb Robert T. . 8 Wereszczynski Jeff . . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_volume 120 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8302 _Page_last 8312 _Year 2016 _Details . loop_ _Keyword Sortase SrtC1 'Streptococcus pneumoniae' pilin transpeptidase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SrtC1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SrtC1 $SrtC1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Pilin assembly' Transpeptidation stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SrtC1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SrtC1 _Molecular_mass 23812.9 _Mol_thiol_state 'all free' loop_ _Biological_function 'Pilin Polymerization' transpeptidase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 213 _Mol_residue_sequence ; SESNQQIADFDKEKATLDEA DIDERMKLAQAFNDSLNNVV SGDPWSEEMKKKGRAEYARM LEIHERMGHVEIPVIDVDLP VYAGTAEEVLQQGAGHLEGT SLPIGGNSTHAVITAHTGLP TAKMFTDLTKLKVGDKFYVH NIKEVMAYQVDQVKVIEPTN FDDLLIVPGHDYVTLLTCTP YMINTHRLLVRGHRIPYVAE VEEEFIAANKLSH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 SER 2 17 GLU 3 18 SER 4 19 ASN 5 20 GLN 6 21 GLN 7 22 ILE 8 23 ALA 9 24 ASP 10 25 PHE 11 26 ASP 12 27 LYS 13 28 GLU 14 29 LYS 15 30 ALA 16 31 THR 17 32 LEU 18 33 ASP 19 34 GLU 20 35 ALA 21 36 ASP 22 37 ILE 23 38 ASP 24 39 GLU 25 40 ARG 26 41 MET 27 42 LYS 28 43 LEU 29 44 ALA 30 45 GLN 31 46 ALA 32 47 PHE 33 48 ASN 34 49 ASP 35 50 SER 36 51 LEU 37 52 ASN 38 53 ASN 39 54 VAL 40 55 VAL 41 56 SER 42 57 GLY 43 58 ASP 44 59 PRO 45 60 TRP 46 61 SER 47 62 GLU 48 63 GLU 49 64 MET 50 65 LYS 51 66 LYS 52 67 LYS 53 68 GLY 54 69 ARG 55 70 ALA 56 71 GLU 57 72 TYR 58 73 ALA 59 74 ARG 60 75 MET 61 76 LEU 62 77 GLU 63 78 ILE 64 79 HIS 65 80 GLU 66 81 ARG 67 82 MET 68 83 GLY 69 84 HIS 70 85 VAL 71 86 GLU 72 87 ILE 73 88 PRO 74 89 VAL 75 90 ILE 76 91 ASP 77 92 VAL 78 93 ASP 79 94 LEU 80 95 PRO 81 96 VAL 82 97 TYR 83 98 ALA 84 99 GLY 85 100 THR 86 101 ALA 87 102 GLU 88 103 GLU 89 104 VAL 90 105 LEU 91 106 GLN 92 107 GLN 93 108 GLY 94 109 ALA 95 110 GLY 96 111 HIS 97 112 LEU 98 113 GLU 99 114 GLY 100 115 THR 101 116 SER 102 117 LEU 103 118 PRO 104 119 ILE 105 120 GLY 106 121 GLY 107 122 ASN 108 123 SER 109 124 THR 110 125 HIS 111 126 ALA 112 127 VAL 113 128 ILE 114 129 THR 115 130 ALA 116 131 HIS 117 132 THR 118 133 GLY 119 134 LEU 120 135 PRO 121 136 THR 122 137 ALA 123 138 LYS 124 139 MET 125 140 PHE 126 141 THR 127 142 ASP 128 143 LEU 129 144 THR 130 145 LYS 131 146 LEU 132 147 LYS 133 148 VAL 134 149 GLY 135 150 ASP 136 151 LYS 137 152 PHE 138 153 TYR 139 154 VAL 140 155 HIS 141 156 ASN 142 157 ILE 143 158 LYS 144 159 GLU 145 160 VAL 146 161 MET 147 162 ALA 148 163 TYR 149 164 GLN 150 165 VAL 151 166 ASP 152 167 GLN 153 168 VAL 154 169 LYS 155 170 VAL 156 171 ILE 157 172 GLU 158 173 PRO 159 174 THR 160 175 ASN 161 176 PHE 162 177 ASP 163 178 ASP 164 179 LEU 165 180 LEU 166 181 ILE 167 182 VAL 168 183 PRO 169 184 GLY 170 185 HIS 171 186 ASP 172 187 TYR 173 188 VAL 174 189 THR 175 190 LEU 176 191 LEU 177 192 THR 178 193 CYS 179 194 THR 180 195 PRO 181 196 TYR 182 197 MET 183 198 ILE 184 199 ASN 185 200 THR 186 201 HIS 187 202 ARG 188 203 LEU 189 204 LEU 190 205 VAL 191 206 ARG 192 207 GLY 193 208 HIS 194 209 ARG 195 210 ILE 196 211 PRO 197 212 TYR 198 213 VAL 199 214 ALA 200 215 GLU 201 216 VAL 202 217 GLU 203 218 GLU 204 219 GLU 205 220 PHE 206 221 ILE 207 222 ALA 208 223 ALA 209 224 ASN 210 225 LYS 211 226 LEU 212 227 SER 213 228 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2W1J SrtC-1 . . . . . GB EJH14048.1 'Sortase B' . . . . . stop_ 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 $SrtC1 fermicutes 170187 Bacteria . Streptococcus pneumoniae TIGR4 srtC1 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 $SrtC1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pESUMO 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 $SrtC1 2 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.9.0 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 Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 310 . 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 C(CO)NH' '3D HNCO' '3D HNCA' '2D 1H-1H NOESY' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' 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 SrtC1 _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 18 3 SER H H 8.569 0.020 1 2 18 3 SER HA H 4.515 0.020 1 3 18 3 SER C C 174.643 0.300 1 4 18 3 SER CA C 59.994 0.300 1 5 18 3 SER N N 117.376 0.300 1 6 19 4 ASN H H 8.455 0.020 1 7 19 4 ASN C C 176.496 0.300 1 8 19 4 ASN CA C 54.691 0.300 1 9 19 4 ASN N N 121.010 0.300 1 10 20 5 GLN H H 8.627 0.020 1 11 20 5 GLN HA H 4.135 0.020 1 12 20 5 GLN C C 177.521 0.300 1 13 20 5 GLN CA C 58.859 0.300 1 14 20 5 GLN N N 123.064 0.300 1 15 21 6 GLN H H 8.262 0.020 1 16 21 6 GLN N N 119.280 0.300 1 17 22 7 ILE H H 7.599 0.020 1 18 22 7 ILE HA H 3.320 0.020 1 19 22 7 ILE C C 176.344 0.300 1 20 22 7 ILE CA C 64.077 0.300 1 21 22 7 ILE N N 119.092 0.300 1 22 23 8 ALA H H 7.800 0.020 1 23 23 8 ALA HA H 4.135 0.020 1 24 23 8 ALA C C 179.986 0.300 1 25 23 8 ALA CA C 55.278 0.300 1 26 23 8 ALA N N 122.218 0.300 1 27 24 9 ASP H H 7.961 0.020 1 28 24 9 ASP HA H 4.387 0.020 1 29 24 9 ASP C C 176.671 0.300 1 30 24 9 ASP CA C 57.948 0.300 1 31 24 9 ASP N N 117.654 0.300 1 32 25 10 PHE H H 7.635 0.020 1 33 25 10 PHE HA H 3.890 0.020 1 34 25 10 PHE C C 176.169 0.300 1 35 25 10 PHE CA C 63.437 0.300 1 36 25 10 PHE N N 120.969 0.300 1 37 26 11 ASP H H 8.480 0.020 1 38 26 11 ASP HA H 4.388 0.020 1 39 26 11 ASP C C 179.091 0.300 1 40 26 11 ASP CA C 57.948 0.300 1 41 26 11 ASP N N 118.520 0.300 1 42 27 12 LYS H H 8.367 0.020 1 43 27 12 LYS C C 178.917 0.300 1 44 27 12 LYS N N 121.291 0.300 1 45 28 13 GLU H H 8.101 0.020 1 46 28 13 GLU HA H 4.078 0.020 1 47 28 13 GLU C C 180.335 0.300 1 48 28 13 GLU N N 119.342 0.300 1 49 29 14 LYS H H 8.630 0.020 1 50 29 14 LYS HA H 3.699 0.020 1 51 29 14 LYS C C 177.347 0.300 1 52 29 14 LYS N N 122.031 0.300 1 53 30 15 ALA H H 6.996 0.020 1 54 30 15 ALA HA H 4.324 0.020 1 55 30 15 ALA C C 177.892 0.300 1 56 30 15 ALA CA C 53.894 0.300 1 57 30 15 ALA N N 119.342 0.300 1 58 31 16 THR H H 7.610 0.020 1 59 31 16 THR HA H 4.450 0.020 1 60 31 16 THR C C 174.773 0.300 1 61 31 16 THR CA C 61.971 0.300 1 62 31 16 THR N N 107.651 0.300 1 63 32 17 LEU H H 7.072 0.020 1 64 32 17 LEU HA H 4.387 0.020 1 65 32 17 LEU C C 176.671 0.300 1 66 32 17 LEU CA C 55.555 0.300 1 67 32 17 LEU N N 123.031 0.300 1 68 33 18 ASP H H 9.007 0.020 1 69 33 18 ASP HA H 4.695 0.020 1 70 33 18 ASP C C 176.867 0.300 1 71 33 18 ASP CA C 54.230 0.300 1 72 33 18 ASP N N 123.406 0.300 1 73 34 19 GLU H H 8.882 0.020 1 74 34 19 GLU HA H 3.953 0.020 1 75 34 19 GLU C C 177.739 0.300 1 76 34 19 GLU CA C 60.696 0.300 1 77 34 19 GLU N N 124.969 0.300 1 78 35 20 ALA H H 8.587 0.020 1 79 35 20 ALA HA H 4.262 0.020 1 80 35 20 ALA C C 180.007 0.300 1 81 35 20 ALA CA C 55.343 0.300 1 82 35 20 ALA N N 120.968 0.300 1 83 36 21 ASP H H 7.400 0.020 1 84 36 21 ASP HA H 4.515 0.020 1 85 36 21 ASP C C 178.023 0.300 1 86 36 21 ASP CA C 57.081 0.300 1 87 36 21 ASP N N 119.968 0.300 1 88 37 22 ILE H H 7.935 0.020 1 89 37 22 ILE HA H 3.391 0.020 1 90 37 22 ILE C C 177.369 0.300 1 91 37 22 ILE CA C 66.536 0.300 1 92 37 22 ILE N N 118.405 0.300 1 93 38 23 ASP H H 8.382 0.020 1 94 38 23 ASP HA H 4.396 0.020 1 95 38 23 ASP C C 178.742 0.300 1 96 38 23 ASP CA C 58.263 0.300 1 97 38 23 ASP N N 118.530 0.300 1 98 39 24 GLU H H 7.873 0.020 1 99 39 24 GLU CA C 59.944 0.300 1 100 39 24 GLU N N 120.043 0.300 1 101 40 25 ARG H H 8.323 0.020 1 102 40 25 ARG CA C 60.545 0.300 1 103 40 25 ARG N N 120.780 0.300 1 104 41 26 MET H H 8.852 0.020 1 105 41 26 MET HA H 4.570 0.020 1 106 41 26 MET C C 179.789 0.300 1 107 41 26 MET CA C 56.525 0.300 1 108 41 26 MET N N 116.592 0.300 1 109 42 27 LYS H H 8.239 0.020 1 110 42 27 LYS HA H 4.143 0.020 1 111 42 27 LYS C C 180.465 0.300 1 112 42 27 LYS CA C 60.613 0.300 1 113 42 27 LYS N N 122.656 0.300 1 114 43 28 LEU H H 7.789 0.020 1 115 43 28 LEU HA H 4.262 0.020 1 116 43 28 LEU C C 180.138 0.300 1 117 43 28 LEU CA C 58.263 0.300 1 118 43 28 LEU N N 120.843 0.300 1 119 44 29 ALA H H 8.499 0.020 1 120 44 29 ALA HA H 4.150 0.020 1 121 44 29 ALA C C 178.241 0.300 1 122 44 29 ALA CA C 55.899 0.300 1 123 44 29 ALA N N 125.532 0.300 1 124 45 30 GLN H H 8.958 0.020 1 125 45 30 GLN HA H 4.016 0.020 1 126 45 30 GLN CA C 59.184 0.300 1 127 45 30 GLN N N 120.030 0.300 1 128 46 31 ALA H H 8.043 0.020 1 129 46 31 ALA C C 180.356 0.300 1 130 46 31 ALA N N 121.468 0.300 1 131 47 32 PHE H H 7.996 0.020 1 132 47 32 PHE N N 121.058 0.300 1 133 48 33 ASN H H 8.405 0.020 1 134 48 33 ASN HA H 4.767 0.020 1 135 48 33 ASN C C 178.437 0.300 1 136 48 33 ASN CA C 55.668 0.300 1 137 48 33 ASN N N 121.639 0.300 1 138 49 34 ASP H H 8.911 0.020 1 139 49 34 ASP HA H 4.570 0.020 1 140 49 34 ASP C C 177.172 0.300 1 141 49 34 ASP CA C 57.567 0.300 1 142 49 34 ASP N N 120.843 0.300 1 143 50 35 SER H H 7.463 0.020 1 144 50 35 SER HA H 4.641 0.020 1 145 50 35 SER C C 173.399 0.300 1 146 50 35 SER N N 112.783 0.300 1 147 51 36 LEU H H 6.906 0.020 1 148 51 36 LEU HA H 3.763 0.020 1 149 51 36 LEU C C 176.344 0.300 1 150 51 36 LEU CA C 56.206 0.300 1 151 51 36 LEU N N 124.969 0.300 1 152 52 37 ASN H H 8.516 0.020 1 153 52 37 ASN HA H 4.893 0.020 1 154 52 37 ASN C C 173.748 0.300 1 155 52 37 ASN CA C 52.353 0.300 1 156 52 37 ASN N N 126.032 0.300 1 157 53 38 ASN H H 8.692 0.020 1 158 53 38 ASN HA H 5.021 0.020 1 159 53 38 ASN C C 171.350 0.300 1 160 53 38 ASN CA C 52.627 0.300 1 161 53 38 ASN N N 127.345 0.300 1 162 54 39 VAL H H 7.733 0.020 1 163 54 39 VAL HA H 4.127 0.020 1 164 54 39 VAL C C 174.097 0.300 1 165 54 39 VAL CA C 61.183 0.300 1 166 54 39 VAL N N 125.157 0.300 1 167 55 40 VAL H H 8.247 0.020 1 168 55 40 VAL HA H 3.898 0.020 1 169 55 40 VAL C C 176.191 0.300 1 170 55 40 VAL CA C 62.968 0.300 1 171 55 40 VAL N N 126.532 0.300 1 172 56 41 SER H H 8.405 0.020 1 173 56 41 SER HA H 4.102 0.020 1 174 56 41 SER CA C 60.586 0.300 1 175 56 41 SER N N 122.109 0.300 1 176 57 42 GLY H H 6.964 0.020 1 177 57 42 GLY HA2 H 4.015 0.020 2 178 57 42 GLY HA3 H 3.889 0.020 2 179 57 42 GLY C C 170.128 0.300 1 180 57 42 GLY CA C 44.900 0.300 1 181 57 42 GLY N N 106.464 0.300 1 182 58 43 ASP H H 8.516 0.020 1 183 58 43 ASP HA H 4.705 0.020 1 184 58 43 ASP CA C 51.744 0.300 1 185 58 43 ASP N N 119.842 0.300 1 186 60 45 TRP H H 7.402 0.020 1 187 60 45 TRP HA H 4.388 0.020 1 188 60 45 TRP C C 175.300 0.300 1 189 60 45 TRP CA C 60.627 0.300 1 190 60 45 TRP N N 114.095 0.300 1 191 61 46 SER H H 7.859 0.020 1 192 61 46 SER HA H 4.632 0.020 1 193 61 46 SER C C 174.773 0.300 1 194 61 46 SER CA C 58.326 0.300 1 195 61 46 SER N N 116.779 0.300 1 196 62 47 GLU H H 8.865 0.020 1 197 62 47 GLU C C 177.870 0.300 1 198 62 47 GLU CA C 59.627 0.300 1 199 62 47 GLU N N 123.849 0.300 1 200 63 48 GLU H H 8.674 0.020 1 201 63 48 GLU N N 117.592 0.300 1 202 64 49 MET H H 7.464 0.020 1 203 64 49 MET HA H 4.387 0.020 1 204 64 49 MET CA C 56.175 0.300 1 205 64 49 MET N N 117.717 0.300 1 206 65 50 LYS H H 7.993 0.020 1 207 65 50 LYS C C 177.718 0.300 1 208 65 50 LYS CA C 58.341 0.300 1 209 65 50 LYS N N 121.093 0.300 1 210 66 51 LYS H H 7.619 0.020 1 211 66 51 LYS HA H 4.458 0.020 1 212 66 51 LYS C C 176.169 0.300 1 213 66 51 LYS CA C 56.175 0.300 1 214 66 51 LYS N N 117.779 0.300 1 215 67 52 LYS H H 7.496 0.020 1 216 67 52 LYS HA H 4.332 0.020 1 217 67 52 LYS CA C 57.150 0.300 1 218 67 52 LYS N N 121.155 0.300 1 219 68 53 GLY H H 8.198 0.020 1 220 68 53 GLY HA2 H 4.094 0.020 2 221 68 53 GLY HA3 H 3.960 0.020 2 222 68 53 GLY C C 173.094 0.300 1 223 68 53 GLY CA C 44.691 0.300 1 224 68 53 GLY N N 108.589 0.300 1 225 69 54 ARG H H 8.241 0.020 1 226 69 54 ARG HA H 4.270 0.020 1 227 69 54 ARG C C 175.886 0.300 1 228 69 54 ARG CA C 56.619 0.300 1 229 69 54 ARG N N 121.151 0.300 1 230 70 55 ALA H H 8.680 0.020 1 231 70 55 ALA HA H 4.760 0.020 1 232 70 55 ALA C C 178.241 0.300 1 233 70 55 ALA CA C 51.866 0.300 1 234 70 55 ALA N N 128.845 0.300 1 235 71 56 GLU H H 8.921 0.020 1 236 71 56 GLU HA H 4.577 0.020 1 237 71 56 GLU C C 177.020 0.300 1 238 71 56 GLU CA C 56.713 0.300 1 239 71 56 GLU N N 120.032 0.300 1 240 72 57 TYR H H 6.900 0.020 1 241 72 57 TYR HA H 4.396 0.020 1 242 72 57 TYR C C 173.727 0.300 1 243 72 57 TYR CA C 58.677 0.300 1 244 72 57 TYR N N 115.341 0.300 1 245 73 58 ALA H H 7.856 0.020 1 246 73 58 ALA HA H 4.577 0.020 1 247 73 58 ALA C C 177.914 0.300 1 248 73 58 ALA CA C 50.008 0.300 1 249 73 58 ALA N N 123.756 0.300 1 250 74 59 ARG H H 7.043 0.020 1 251 74 59 ARG HA H 3.635 0.020 1 252 74 59 ARG C C 177.739 0.300 1 253 74 59 ARG CA C 59.514 0.300 1 254 74 59 ARG N N 117.967 0.300 1 255 75 60 MET H H 8.060 0.020 1 256 75 60 MET HA H 4.513 0.020 1 257 75 60 MET C C 175.646 0.300 1 258 75 60 MET N N 117.592 0.300 1 259 76 61 LEU H H 7.880 0.020 1 260 76 61 LEU CA C 54.140 0.300 1 261 76 61 LEU N N 120.545 0.300 1 262 77 62 GLU H H 7.093 0.020 1 263 77 62 GLU HA H 4.586 0.020 1 264 77 62 GLU C C 177.739 0.300 1 265 77 62 GLU CA C 56.175 0.300 1 266 77 62 GLU N N 116.154 0.300 1 267 78 63 ILE H H 8.744 0.020 1 268 78 63 ILE HA H 4.127 0.020 1 269 78 63 ILE C C 177.172 0.300 1 270 78 63 ILE CA C 61.461 0.300 1 271 78 63 ILE N N 118.280 0.300 1 272 80 65 GLU H H 8.370 0.020 1 273 80 65 GLU HA H 3.825 0.020 1 274 80 65 GLU C C 174.097 0.300 1 275 80 65 GLU CA C 59.247 0.300 1 276 80 65 GLU N N 105.901 0.300 1 277 81 66 ARG H H 7.736 0.020 1 278 81 66 ARG HA H 4.459 0.020 1 279 81 66 ARG CA C 55.668 0.300 1 280 81 66 ARG N N 118.342 0.300 1 281 82 67 MET H H 8.879 0.020 1 282 82 67 MET HA H 4.705 0.020 1 283 82 67 MET C C 173.705 0.300 1 284 82 67 MET N N 118.967 0.300 1 285 83 68 GLY H H 6.657 0.020 1 286 83 68 GLY C C 172.854 0.300 1 287 83 68 GLY CA C 43.886 0.300 1 288 83 68 GLY N N 105.338 0.300 1 289 84 69 HIS H H 8.037 0.020 1 290 84 69 HIS HA H 5.455 0.020 1 291 84 69 HIS C C 171.677 0.300 1 292 84 69 HIS CA C 54.786 0.300 1 293 84 69 HIS N N 114.591 0.300 1 294 85 70 VAL H H 9.244 0.020 1 295 85 70 VAL HA H 5.392 0.020 1 296 85 70 VAL C C 170.630 0.300 1 297 85 70 VAL CA C 59.723 0.300 1 298 85 70 VAL N N 121.593 0.300 1 299 86 71 GLU H H 9.680 0.020 1 300 86 71 GLU C C 175.646 0.300 1 301 86 71 GLU CA C 54.786 0.300 1 302 86 71 GLU N N 130.908 0.300 1 303 87 72 ILE H H 9.677 0.020 1 304 87 72 ILE HA H 4.887 0.020 1 305 87 72 ILE C C 174.076 0.300 1 306 87 72 ILE CA C 58.975 0.300 1 307 87 72 ILE N N 126.594 0.300 1 308 89 74 VAL H H 8.871 0.020 1 309 89 74 VAL HA H 4.190 0.020 1 310 89 74 VAL C C 175.995 0.300 1 311 89 74 VAL CA C 65.455 0.300 1 312 89 74 VAL N N 114.607 0.300 1 313 90 75 ILE H H 6.955 0.020 1 314 90 75 ILE HA H 4.830 0.020 1 315 90 75 ILE C C 174.097 0.300 1 316 90 75 ILE N N 108.964 0.300 1 317 91 76 ASP H H 8.160 0.020 1 318 91 76 ASP HA H 4.451 0.020 1 319 91 76 ASP C C 174.752 0.300 1 320 91 76 ASP CA C 55.930 0.300 1 321 91 76 ASP N N 121.030 0.300 1 322 92 77 VAL H H 7.300 0.020 1 323 92 77 VAL HA H 4.578 0.020 1 324 92 77 VAL C C 175.820 0.300 1 325 92 77 VAL CA C 61.432 0.300 1 326 92 77 VAL N N 116.529 0.300 1 327 93 78 ASP H H 8.718 0.020 1 328 93 78 ASP HA H 5.780 0.020 1 329 93 78 ASP C C 174.621 0.300 1 330 93 78 ASP CA C 54.786 0.300 1 331 93 78 ASP N N 129.845 0.300 1 332 94 79 LEU H H 8.821 0.020 1 333 94 79 LEU N N 124.070 0.300 1 334 96 81 VAL H H 7.642 0.020 1 335 96 81 VAL CA C 61.164 0.300 1 336 96 81 VAL N N 120.639 0.300 1 337 97 82 TYR H H 9.078 0.020 1 338 97 82 TYR HA H 4.760 0.020 1 339 97 82 TYR CA C 56.650 0.300 1 340 97 82 TYR N N 127.907 0.300 1 341 98 83 ALA H H 9.174 0.020 1 342 98 83 ALA HA H 4.260 0.020 1 343 98 83 ALA C C 177.652 0.300 1 344 98 83 ALA CA C 53.958 0.300 1 345 98 83 ALA N N 122.093 0.300 1 346 99 84 GLY H H 8.509 0.020 1 347 99 84 GLY C C 170.473 0.300 1 348 99 84 GLY CA C 45.596 0.300 1 349 99 84 GLY N N 113.626 0.300 1 350 100 85 THR H H 7.046 0.020 1 351 100 85 THR C C 173.203 0.300 1 352 100 85 THR CA C 59.184 0.300 1 353 100 85 THR N N 131.721 0.300 1 354 101 86 ALA H H 7.721 0.020 1 355 101 86 ALA HA H 4.316 0.020 1 356 101 86 ALA C C 178.219 0.300 1 357 101 86 ALA CA C 52.691 0.300 1 358 101 86 ALA N N 122.093 0.300 1 359 102 87 GLU H H 8.800 0.020 1 360 102 87 GLU HA H 4.008 0.020 1 361 102 87 GLU C C 178.372 0.300 1 362 102 87 GLU CA C 60.324 0.300 1 363 102 87 GLU N N 122.718 0.300 1 364 103 88 GLU H H 9.066 0.020 1 365 103 88 GLU HA H 4.015 0.020 1 366 103 88 GLU C C 178.764 0.300 1 367 103 88 GLU CA C 59.994 0.300 1 368 103 88 GLU N N 115.466 0.300 1 369 104 89 VAL H H 7.064 0.020 1 370 104 89 VAL HA H 3.501 0.020 1 371 104 89 VAL C C 177.543 0.300 1 372 104 89 VAL CA C 65.455 0.300 1 373 104 89 VAL N N 117.217 0.300 1 374 105 90 LEU H H 7.493 0.020 1 375 105 90 LEU HA H 4.578 0.020 1 376 105 90 LEU C C 178.590 0.300 1 377 105 90 LEU CA C 56.175 0.300 1 378 105 90 LEU N N 118.655 0.300 1 379 106 91 GLN H H 7.412 0.020 1 380 106 91 GLN HA H 4.262 0.020 1 381 106 91 GLN C C 176.133 0.300 1 382 106 91 GLN CA C 57.442 0.300 1 383 106 91 GLN N N 114.460 0.300 1 384 107 92 GLN H H 7.587 0.020 1 385 107 92 GLN HA H 4.578 0.020 1 386 107 92 GLN C C 175.723 0.300 1 387 107 92 GLN CA C 55.930 0.300 1 388 107 92 GLN N N 114.716 0.300 1 389 108 93 GLY H H 8.043 0.020 1 390 108 93 GLY HA2 H 4.064 0.020 1 391 108 93 GLY HA3 H 4.064 0.020 1 392 108 93 GLY C C 168.907 0.300 1 393 108 93 GLY CA C 46.863 0.300 1 394 108 93 GLY N N 110.340 0.300 1 395 109 94 ALA H H 8.917 0.020 1 396 109 94 ALA HA H 5.013 0.020 1 397 109 94 ALA C C 175.668 0.300 1 398 109 94 ALA CA C 50.059 0.300 1 399 109 94 ALA N N 124.031 0.300 1 400 110 95 GLY H H 9.224 0.020 1 401 110 95 GLY HA2 H 5.392 0.020 2 402 110 95 GLY HA3 H 3.517 0.020 2 403 110 95 GLY C C 173.399 0.300 1 404 110 95 GLY CA C 44.868 0.300 1 405 110 95 GLY N N 107.777 0.300 1 406 111 96 HIS H H 8.879 0.020 1 407 111 96 HIS C C 172.026 0.300 1 408 111 96 HIS CA C 56.921 0.300 1 409 111 96 HIS N N 126.907 0.300 1 410 112 97 LEU H H 7.379 0.020 1 411 112 97 LEU HA H 3.952 0.020 1 412 112 97 LEU C C 174.272 0.300 1 413 112 97 LEU CA C 54.717 0.300 1 414 112 97 LEU N N 125.657 0.300 1 415 113 98 GLU H H 8.665 0.020 1 416 113 98 GLU C C 175.842 0.300 1 417 113 98 GLU CA C 59.184 0.300 1 418 113 98 GLU N N 101.337 0.300 1 419 114 99 GLY H H 9.130 0.020 1 420 114 99 GLY C C 172.702 0.300 1 421 114 99 GLY CA C 44.983 0.300 1 422 114 99 GLY N N 115.404 0.300 1 423 115 100 THR H H 7.914 0.020 1 424 115 100 THR HA H 4.767 0.020 1 425 115 100 THR C C 174.163 0.300 1 426 115 100 THR CA C 60.894 0.300 1 427 115 100 THR N N 109.465 0.300 1 428 116 101 SER H H 7.578 0.020 1 429 116 101 SER N N 114.377 0.300 1 430 117 102 LEU H H 10.640 0.020 1 431 117 102 LEU HA H 4.142 0.020 1 432 117 102 LEU C C 177.892 0.300 1 433 117 102 LEU CA C 54.159 0.300 1 434 117 102 LEU N N 124.032 0.300 1 435 119 104 ILE H H 8.692 0.020 1 436 119 104 ILE HA H 4.245 0.020 1 437 119 104 ILE C C 176.344 0.300 1 438 119 104 ILE CA C 60.704 0.300 1 439 119 104 ILE N N 115.716 0.300 1 440 120 105 GLY H H 8.981 0.020 1 441 120 105 GLY HA2 H 4.078 0.020 1 442 120 105 GLY HA3 H 4.078 0.020 1 443 120 105 GLY C C 171.328 0.300 1 444 120 105 GLY CA C 45.957 0.300 1 445 120 105 GLY N N 114.278 0.300 1 446 121 106 GLY H H 8.060 0.020 1 447 121 106 GLY C C 174.097 0.300 1 448 121 106 GLY CA C 43.348 0.300 1 449 121 106 GLY N N 105.526 0.300 1 450 122 107 ASN H H 8.428 0.020 1 451 122 107 ASN HA H 4.183 0.020 1 452 122 107 ASN C C 176.344 0.300 1 453 122 107 ASN N N 118.842 0.300 1 454 123 108 SER H H 7.479 0.020 1 455 123 108 SER CA C 58.455 0.300 1 456 123 108 SER N N 115.091 0.300 1 457 124 109 THR H H 8.525 0.020 1 458 124 109 THR HA H 4.641 0.020 1 459 124 109 THR C C 174.948 0.300 1 460 124 109 THR N N 109.821 0.300 1 461 125 110 HIS H H 8.954 0.020 1 462 125 110 HIS C C 173.748 0.300 1 463 125 110 HIS N N 124.100 0.300 1 464 126 111 ALA H H 8.151 0.020 1 465 126 111 ALA C C 175.488 0.300 1 466 126 111 ALA CA C 52.362 0.300 1 467 126 111 ALA N N 101.400 0.300 1 468 127 112 VAL H H 7.736 0.020 1 469 127 112 VAL HA H 5.330 0.020 1 470 127 112 VAL C C 173.574 0.300 1 471 127 112 VAL CA C 61.183 0.300 1 472 127 112 VAL N N 120.593 0.300 1 473 128 113 ILE H H 8.911 0.020 1 474 128 113 ILE HA H 4.838 0.020 1 475 128 113 ILE C C 174.272 0.300 1 476 128 113 ILE CA C 59.722 0.300 1 477 128 113 ILE N N 127.907 0.300 1 478 129 114 THR H H 9.346 0.020 1 479 129 114 THR HA H 5.882 0.020 1 480 129 114 THR C C 172.178 0.300 1 481 129 114 THR N N 121.530 0.300 1 482 130 115 ALA H H 8.411 0.020 1 483 130 115 ALA C C 176.671 0.300 1 484 130 115 ALA CA C 52.152 0.300 1 485 130 115 ALA N N 120.968 0.300 1 486 131 116 HIS H H 9.662 0.020 1 487 131 116 HIS HA H 5.021 0.020 1 488 131 116 HIS C C 175.537 0.300 1 489 131 116 HIS CA C 58.263 0.300 1 490 131 116 HIS N N 120.218 0.300 1 491 132 117 THR H H 8.073 0.020 1 492 132 117 THR CA C 63.903 0.300 1 493 132 117 THR N N 116.343 0.300 1 494 133 118 GLY H H 8.524 0.020 1 495 133 118 GLY HA2 H 4.063 0.020 2 496 133 118 GLY HA3 H 3.890 0.020 2 497 133 118 GLY C C 174.071 0.300 1 498 133 118 GLY CA C 46.513 0.300 1 499 133 118 GLY N N 114.074 0.300 1 500 134 119 LEU H H 8.889 0.020 1 501 134 119 LEU HA H 4.641 0.020 1 502 134 119 LEU C C 177.194 0.300 1 503 134 119 LEU CA C 53.673 0.300 1 504 134 119 LEU N N 124.333 0.300 1 505 136 121 THR H H 7.069 0.020 1 506 136 121 THR HA H 4.341 0.020 1 507 136 121 THR C C 174.097 0.300 1 508 136 121 THR CA C 61.969 0.300 1 509 136 121 THR N N 103.588 0.300 1 510 137 122 ALA H H 7.192 0.020 1 511 137 122 ALA HA H 4.673 0.020 1 512 137 122 ALA C C 175.995 0.300 1 513 137 122 ALA CA C 52.659 0.300 1 514 137 122 ALA N N 122.906 0.300 1 515 138 123 LYS H H 8.893 0.020 1 516 138 123 LYS C C 178.742 0.300 1 517 138 123 LYS CA C 59.512 0.300 1 518 138 123 LYS N N 122.433 0.300 1 519 139 124 MET H H 9.432 0.020 1 520 139 124 MET N N 116.570 0.300 1 521 140 125 PHE H H 8.711 0.020 1 522 140 125 PHE CA C 53.451 0.300 1 523 140 125 PHE N N 122.489 0.300 1 524 141 126 THR H H 9.133 0.020 1 525 141 126 THR HA H 4.515 0.020 1 526 141 126 THR CA C 68.274 0.300 1 527 141 126 THR N N 120.093 0.300 1 528 142 127 ASP H H 9.614 0.020 1 529 142 127 ASP HA H 4.956 0.020 1 530 142 127 ASP CA C 55.161 0.300 1 531 142 127 ASP N N 118.598 0.300 1 532 143 128 LEU H H 8.198 0.020 1 533 143 128 LEU HA H 3.700 0.020 1 534 143 128 LEU C C 178.219 0.300 1 535 143 128 LEU N N 122.906 0.300 1 536 144 129 THR H H 7.128 0.020 1 537 144 129 THR HA H 3.952 0.020 1 538 144 129 THR C C 174.948 0.300 1 539 144 129 THR N N 105.026 0.300 1 540 145 130 LYS H H 7.935 0.020 1 541 145 130 LYS HA H 4.254 0.020 1 542 145 130 LYS C C 177.543 0.300 1 543 145 130 LYS N N 119.592 0.300 1 544 146 131 LEU H H 7.309 0.020 1 545 146 131 LEU HA H 4.388 0.020 1 546 146 131 LEU C C 175.646 0.300 1 547 146 131 LEU CA C 55.899 0.300 1 548 146 131 LEU N N 119.155 0.300 1 549 147 132 LYS H H 9.265 0.020 1 550 147 132 LYS CA C 53.894 0.300 1 551 147 132 LYS N N 120.968 0.300 1 552 150 135 ASP H H 8.230 0.020 1 553 150 135 ASP CA C 56.175 0.300 1 554 150 135 ASP N N 122.106 0.300 1 555 151 136 LYS H H 8.303 0.020 1 556 151 136 LYS C C 175.471 0.300 1 557 151 136 LYS N N 118.092 0.300 1 558 152 137 PHE H H 8.449 0.020 1 559 152 137 PHE HA H 5.029 0.020 1 560 152 137 PHE C C 171.328 0.300 1 561 152 137 PHE CA C 56.525 0.300 1 562 152 137 PHE N N 113.653 0.300 1 563 153 138 TYR H H 9.542 0.020 1 564 153 138 TYR HA H 5.765 0.020 1 565 153 138 TYR C C 175.449 0.300 1 566 153 138 TYR N N 116.717 0.300 1 567 154 139 VAL H H 9.773 0.020 1 568 154 139 VAL HA H 4.633 0.020 1 569 154 139 VAL C C 174.097 0.300 1 570 154 139 VAL CA C 62.434 0.300 1 571 154 139 VAL N N 124.719 0.300 1 572 155 140 HIS H H 9.178 0.020 1 573 155 140 HIS HA H 4.760 0.020 1 574 155 140 HIS C C 174.948 0.300 1 575 155 140 HIS CA C 55.636 0.300 1 576 155 140 HIS N N 128.171 0.300 1 577 156 141 ASN H H 8.744 0.020 1 578 156 141 ASN HA H 5.393 0.020 1 579 156 141 ASN C C 175.973 0.300 1 580 156 141 ASN CA C 52.121 0.300 1 581 156 141 ASN N N 119.592 0.300 1 582 157 142 ILE H H 9.194 0.020 1 583 157 142 ILE HA H 3.890 0.020 1 584 157 142 ILE C C 173.203 0.300 1 585 157 142 ILE CA C 66.183 0.300 1 586 157 142 ILE N N 111.715 0.300 1 587 158 143 LYS H H 8.423 0.020 1 588 158 143 LYS C C 176.169 0.300 1 589 158 143 LYS N N 119.512 0.300 1 590 159 144 GLU H H 8.452 0.020 1 591 159 144 GLU HA H 4.942 0.020 1 592 159 144 GLU C C 172.462 0.300 1 593 159 144 GLU CA C 55.161 0.300 1 594 159 144 GLU N N 115.029 0.300 1 595 160 145 VAL H H 7.632 0.020 1 596 160 145 VAL HA H 4.064 0.020 1 597 160 145 VAL C C 174.773 0.300 1 598 160 145 VAL CA C 62.161 0.300 1 599 160 145 VAL N N 118.592 0.300 1 600 161 146 MET H H 8.826 0.020 1 601 161 146 MET HA H 4.512 0.020 1 602 161 146 MET C C 173.727 0.300 1 603 161 146 MET CA C 54.908 0.300 1 604 161 146 MET N N 125.969 0.300 1 605 162 147 ALA H H 9.025 0.020 1 606 162 147 ALA HA H 4.815 0.020 1 607 162 147 ALA CA C 51.329 0.300 1 608 162 147 ALA N N 127.470 0.300 1 609 163 148 TYR H H 8.452 0.020 1 610 163 148 TYR N N 118.716 0.300 1 611 164 149 GLN H H 8.490 0.020 1 612 164 149 GLN HA H 4.887 0.020 1 613 164 149 GLN C C 175.449 0.300 1 614 164 149 GLN CA C 53.894 0.300 1 615 164 149 GLN N N 119.342 0.300 1 616 165 150 VAL H H 9.541 0.020 1 617 165 150 VAL HA H 4.388 0.020 1 618 165 150 VAL C C 177.521 0.300 1 619 165 150 VAL CA C 64.126 0.300 1 620 165 150 VAL N N 127.103 0.300 1 621 166 151 ASP H H 10.256 0.020 1 622 166 151 ASP CA C 53.704 0.300 1 623 166 151 ASP N N 129.093 0.300 1 624 174 159 THR H H 7.639 0.020 1 625 174 159 THR HA H 4.078 0.020 1 626 174 159 THR C C 173.051 0.300 1 627 174 159 THR CA C 61.830 0.300 1 628 174 159 THR N N 109.027 0.300 1 629 175 160 ASN H H 7.102 0.020 1 630 175 160 ASN HA H 4.641 0.020 1 631 175 160 ASN C C 174.446 0.300 1 632 175 160 ASN CA C 53.535 0.300 1 633 175 160 ASN N N 119.217 0.300 1 634 176 161 PHE H H 8.668 0.020 1 635 176 161 PHE HA H 4.822 0.020 1 636 176 161 PHE C C 176.191 0.300 1 637 176 161 PHE CA C 57.150 0.300 1 638 176 161 PHE N N 123.594 0.300 1 639 177 162 ASP H H 8.300 0.020 1 640 177 162 ASP HA H 4.262 0.020 1 641 177 162 ASP N N 121.405 0.300 1 642 178 163 ASP H H 9.116 0.020 1 643 178 163 ASP HA H 4.450 0.020 1 644 178 163 ASP C C 175.973 0.300 1 645 178 163 ASP CA C 56.903 0.300 1 646 178 163 ASP N N 116.842 0.300 1 647 179 164 LEU H H 8.166 0.020 1 648 179 164 LEU HA H 4.015 0.020 1 649 179 164 LEU C C 174.250 0.300 1 650 179 164 LEU CA C 54.401 0.300 1 651 179 164 LEU N N 117.779 0.300 1 652 180 165 LEU H H 6.646 0.020 1 653 180 165 LEU HA H 4.388 0.020 1 654 180 165 LEU C C 179.091 0.300 1 655 180 165 LEU CA C 54.578 0.300 1 656 180 165 LEU N N 115.216 0.300 1 657 181 166 ILE H H 9.221 0.020 1 658 181 166 ILE HA H 3.708 0.020 1 659 181 166 ILE C C 175.624 0.300 1 660 181 166 ILE CA C 65.169 0.300 1 661 181 166 ILE N N 124.656 0.300 1 662 182 167 VAL H H 8.789 0.020 1 663 182 167 VAL HA H 4.705 0.020 1 664 182 167 VAL C C 174.577 0.300 1 665 182 167 VAL CA C 59.184 0.300 1 666 182 167 VAL N N 130.209 0.300 1 667 184 169 GLY H H 9.324 0.020 1 668 184 169 GLY C C 173.923 0.300 1 669 184 169 GLY CA C 45.881 0.300 1 670 184 169 GLY N N 111.776 0.300 1 671 185 170 HIS H H 7.558 0.020 1 672 185 170 HIS HA H 4.703 0.020 1 673 185 170 HIS C C 172.353 0.300 1 674 185 170 HIS CA C 55.415 0.300 1 675 185 170 HIS N N 115.841 0.300 1 676 186 171 ASP H H 8.309 0.020 1 677 186 171 ASP CA C 53.673 0.300 1 678 186 171 ASP N N 125.031 0.300 1 679 187 172 TYR H H 8.317 0.020 1 680 187 172 TYR CA C 55.161 0.300 1 681 187 172 TYR N N 120.858 0.300 1 682 188 173 VAL H H 8.684 0.020 1 683 188 173 VAL HA H 5.330 0.020 1 684 188 173 VAL C C 175.100 0.300 1 685 188 173 VAL N N 122.489 0.300 1 686 189 174 THR H H 8.829 0.020 1 687 189 174 THR HA H 5.399 0.020 1 688 189 174 THR C C 172.178 0.300 1 689 189 174 THR CA C 62.817 0.300 1 690 189 174 THR N N 124.031 0.300 1 691 190 175 LEU H H 9.269 0.020 1 692 190 175 LEU HA H 5.250 0.020 1 693 190 175 LEU C C 174.112 0.300 1 694 190 175 LEU CA C 52.996 0.300 1 695 190 175 LEU N N 127.807 0.300 1 696 191 176 LEU H H 8.978 0.020 1 697 191 176 LEU C C 175.820 0.300 1 698 191 176 LEU CA C 53.926 0.300 1 699 191 176 LEU N N 126.907 0.300 1 700 192 177 THR H H 8.885 0.020 1 701 192 177 THR C C 172.549 0.300 1 702 192 177 THR CA C 61.208 0.300 1 703 192 177 THR N N 119.780 0.300 1 704 193 178 CYS H H 7.794 0.020 1 705 193 178 CYS N N 119.968 0.300 1 706 194 179 THR H H 7.996 0.020 1 707 194 179 THR HA H 4.578 0.020 1 708 194 179 THR C C 170.652 0.300 1 709 194 179 THR CA C 61.183 0.300 1 710 194 179 THR N N 116.592 0.300 1 711 196 181 TYR H H 8.699 0.020 1 712 196 181 TYR HA H 4.325 0.020 1 713 196 181 TYR C C 175.297 0.300 1 714 196 181 TYR N N 123.895 0.300 1 715 197 182 MET H H 9.098 0.020 1 716 197 182 MET HA H 3.699 0.020 1 717 197 182 MET C C 174.948 0.300 1 718 197 182 MET CA C 58.170 0.300 1 719 197 182 MET N N 121.593 0.300 1 720 198 183 ILE H H 8.070 0.020 1 721 198 183 ILE C C 177.543 0.300 1 722 198 183 ILE CA C 63.428 0.300 1 723 198 183 ILE N N 121.658 0.300 1 724 199 184 ASN H H 8.524 0.020 1 725 199 184 ASN N N 110.053 0.300 1 726 200 185 THR H H 7.473 0.020 1 727 200 185 THR HA H 4.074 0.020 1 728 200 185 THR C C 174.272 0.300 1 729 200 185 THR CA C 63.396 0.300 1 730 200 185 THR N N 108.714 0.300 1 731 201 186 HIS H H 9.042 0.020 1 732 201 186 HIS HA H 5.013 0.020 1 733 201 186 HIS C C 175.995 0.300 1 734 201 186 HIS CA C 56.455 0.300 1 735 201 186 HIS N N 118.905 0.300 1 736 202 187 ARG H H 9.653 0.020 1 737 202 187 ARG HA H 5.132 0.020 1 738 202 187 ARG C C 172.527 0.300 1 739 202 187 ARG CA C 53.198 0.300 1 740 202 187 ARG N N 122.968 0.300 1 741 203 188 LEU H H 8.674 0.020 1 742 203 188 LEU HA H 4.830 0.020 1 743 203 188 LEU CA C 54.209 0.300 1 744 203 188 LEU N N 126.032 0.300 1 745 204 189 LEU H H 9.273 0.020 1 746 204 189 LEU HA H 4.894 0.020 1 747 204 189 LEU C C 175.471 0.300 1 748 204 189 LEU N N 127.470 0.300 1 749 205 190 VAL H H 9.110 0.020 1 750 205 190 VAL HA H 4.578 0.020 1 751 205 190 VAL C C 173.051 0.300 1 752 205 190 VAL CA C 62.252 0.300 1 753 205 190 VAL N N 125.282 0.300 1 754 206 191 ARG H H 9.185 0.020 1 755 206 191 ARG CA C 55.415 0.300 1 756 206 191 ARG N N 129.771 0.300 1 757 207 192 GLY H H 9.846 0.020 1 758 207 192 GLY C C 171.480 0.300 1 759 207 192 GLY CA C 44.760 0.300 1 760 207 192 GLY N N 112.653 0.300 1 761 208 193 HIS H H 8.382 0.020 1 762 208 193 HIS C C 174.621 0.300 1 763 208 193 HIS CA C 53.673 0.300 1 764 208 193 HIS N N 117.217 0.300 1 765 209 194 ARG H H 8.078 0.020 1 766 209 194 ARG CA C 55.899 0.300 1 767 209 194 ARG N N 125.532 0.300 1 768 212 197 TYR H H 8.592 0.020 1 769 212 197 TYR HA H 4.515 0.020 1 770 212 197 TYR C C 174.294 0.300 1 771 212 197 TYR CA C 58.677 0.300 1 772 212 197 TYR N N 124.156 0.300 1 773 213 198 VAL H H 7.794 0.020 1 774 213 198 VAL HA H 4.008 0.020 1 775 213 198 VAL N N 127.720 0.300 1 776 214 199 ALA H H 8.294 0.020 1 777 214 199 ALA HA H 4.016 0.020 1 778 214 199 ALA C C 177.390 0.300 1 779 214 199 ALA CA C 53.535 0.300 1 780 214 199 ALA N N 129.408 0.300 1 781 215 200 GLU H H 8.435 0.020 1 782 215 200 GLU HA H 4.262 0.020 1 783 215 200 GLU CA C 57.637 0.300 1 784 215 200 GLU N N 119.968 0.300 1 785 216 201 VAL H H 7.880 0.020 1 786 216 201 VAL C C 176.309 0.300 1 787 216 201 VAL CA C 62.851 0.300 1 788 216 201 VAL N N 120.256 0.300 1 789 217 202 GLU H H 8.367 0.020 1 790 217 202 GLU HA H 4.333 0.020 1 791 217 202 GLU C C 176.693 0.300 1 792 217 202 GLU CA C 57.157 0.300 1 793 217 202 GLU N N 124.031 0.300 1 794 218 203 GLU H H 8.437 0.020 1 795 218 203 GLU HA H 4.197 0.020 1 796 218 203 GLU C C 171.044 0.300 1 797 218 203 GLU N N 121.718 0.300 1 798 219 204 GLU H H 8.215 0.020 1 799 219 204 GLU C C 176.496 0.300 1 800 219 204 GLU CA C 57.853 0.300 1 801 219 204 GLU N N 121.218 0.300 1 802 220 205 PHE H H 8.110 0.020 1 803 220 205 PHE HA H 4.578 0.020 1 804 220 205 PHE C C 175.995 0.300 1 805 220 205 PHE CA C 58.888 0.300 1 806 220 205 PHE N N 121.218 0.300 1 807 221 206 ILE H H 8.037 0.020 1 808 221 206 ILE HA H 4.008 0.020 1 809 221 206 ILE C C 176.322 0.300 1 810 221 206 ILE CA C 62.446 0.300 1 811 221 206 ILE N N 122.718 0.300 1 812 222 207 ALA H H 8.142 0.020 1 813 222 207 ALA HA H 4.198 0.020 1 814 222 207 ALA C C 178.045 0.300 1 815 222 207 ALA CA C 53.546 0.300 1 816 222 207 ALA N N 126.407 0.300 1 817 223 208 ALA H H 8.090 0.020 1 818 223 208 ALA HA H 4.245 0.020 1 819 223 208 ALA C C 177.914 0.300 1 820 223 208 ALA N N 121.906 0.300 1 821 224 209 ASN H H 8.084 0.020 1 822 224 209 ASN HA H 4.697 0.020 1 823 224 209 ASN C C 175.124 0.300 1 824 224 209 ASN N N 116.592 0.300 1 825 225 210 LYS H H 8.011 0.020 1 826 225 210 LYS C C 176.344 0.300 1 827 225 210 LYS N N 121.099 0.300 1 828 226 211 LEU H H 8.057 0.020 1 829 226 211 LEU HA H 4.396 0.020 1 830 226 211 LEU C C 176.998 0.300 1 831 226 211 LEU N N 122.343 0.300 1 832 227 212 SER H H 8.098 0.020 1 833 227 212 SER HA H 4.444 0.020 1 834 227 212 SER C C 173.237 0.300 1 835 227 212 SER CA C 58.749 0.300 1 836 227 212 SER N N 116.590 0.300 1 837 228 213 HIS H H 7.943 0.020 1 838 228 213 HIS HA H 4.515 0.020 1 839 228 213 HIS C C 178.742 0.300 1 840 228 213 HIS CA C 57.410 0.300 1 841 228 213 HIS N N 125.469 0.300 1 stop_ save_