data_11494 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift of E22A mutant of Streptomyces sp. N174 chitosanase ; _BMRB_accession_number 11494 _BMRB_flat_file_name bmr11494.str _Entry_type original _Submission_date 2012-04-09 _Accession_date 2012-04-11 _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 Shinya Shoko . . 2 Brzezinski Ryszard . . 3 Fukamizo Tamo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 172 "13C chemical shifts" 506 "15N chemical shifts" 172 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-02 original author . stop_ _Original_release_date 2012-05-02 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chitosan oligosaccharide binding to GH-46 chitosanase from Streptomyces sp. N174 as determined by NMR spectroscopy' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shinya Shoko . . 2 Brzezinski Ryszard . . 3 Fukamizo Tamo . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Chitosanase from Streptomyces sp. strain N174: a comparative review of its structure and function' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9599657 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fukamizo Tamo . . 2 Brzezinski Ryszard . . stop_ _Journal_abbreviation 'Biochem. Cell. Biol.' _Journal_name_full 'Biochemistry and Cell Biology' _Journal_volume 75 _Journal_issue 'Number 6' _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 687 _Page_last 696 _Year 1997 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E22A mutant of Streptomyces sp. N174 chitosanase' _Enzyme_commission_number 3.2.1.132 loop_ _Mol_system_component_name _Mol_label 'CsnN174 E22A' $CsnN174_E22A stop_ _System_molecular_weight 25849 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CsnN174_E22A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CsnN174_E22A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 238 _Mol_residue_sequence ; AGAGLDDPHKKEIAMELVSS AANSSLDWKAQYKYIEDIGD GRGYTGGIIGFCSGTGDMLE LVQHYTDLEPGNILAKYLPA LKKVNGSASHSGLGTPFTKD WATAAKDTVFQQAQNDERDR VYFDPAVSQAKADGLRALGQ FAYYDAIVMHGPGNDPTSFG GIRKTAMKKARTPAQGGDET TYLNGFLDARKAAMLTEAAH DDTSRVDTEQRVFLKAGNLD LNPPLKWKTYGDPYVINS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLY 3 3 ALA 4 4 GLY 5 5 LEU 6 6 ASP 7 7 ASP 8 8 PRO 9 9 HIS 10 10 LYS 11 11 LYS 12 12 GLU 13 13 ILE 14 14 ALA 15 15 MET 16 16 GLU 17 17 LEU 18 18 VAL 19 19 SER 20 20 SER 21 21 ALA 22 22 ALA 23 23 ASN 24 24 SER 25 25 SER 26 26 LEU 27 27 ASP 28 28 TRP 29 29 LYS 30 30 ALA 31 31 GLN 32 32 TYR 33 33 LYS 34 34 TYR 35 35 ILE 36 36 GLU 37 37 ASP 38 38 ILE 39 39 GLY 40 40 ASP 41 41 GLY 42 42 ARG 43 43 GLY 44 44 TYR 45 45 THR 46 46 GLY 47 47 GLY 48 48 ILE 49 49 ILE 50 50 GLY 51 51 PHE 52 52 CYS 53 53 SER 54 54 GLY 55 55 THR 56 56 GLY 57 57 ASP 58 58 MET 59 59 LEU 60 60 GLU 61 61 LEU 62 62 VAL 63 63 GLN 64 64 HIS 65 65 TYR 66 66 THR 67 67 ASP 68 68 LEU 69 69 GLU 70 70 PRO 71 71 GLY 72 72 ASN 73 73 ILE 74 74 LEU 75 75 ALA 76 76 LYS 77 77 TYR 78 78 LEU 79 79 PRO 80 80 ALA 81 81 LEU 82 82 LYS 83 83 LYS 84 84 VAL 85 85 ASN 86 86 GLY 87 87 SER 88 88 ALA 89 89 SER 90 90 HIS 91 91 SER 92 92 GLY 93 93 LEU 94 94 GLY 95 95 THR 96 96 PRO 97 97 PHE 98 98 THR 99 99 LYS 100 100 ASP 101 101 TRP 102 102 ALA 103 103 THR 104 104 ALA 105 105 ALA 106 106 LYS 107 107 ASP 108 108 THR 109 109 VAL 110 110 PHE 111 111 GLN 112 112 GLN 113 113 ALA 114 114 GLN 115 115 ASN 116 116 ASP 117 117 GLU 118 118 ARG 119 119 ASP 120 120 ARG 121 121 VAL 122 122 TYR 123 123 PHE 124 124 ASP 125 125 PRO 126 126 ALA 127 127 VAL 128 128 SER 129 129 GLN 130 130 ALA 131 131 LYS 132 132 ALA 133 133 ASP 134 134 GLY 135 135 LEU 136 136 ARG 137 137 ALA 138 138 LEU 139 139 GLY 140 140 GLN 141 141 PHE 142 142 ALA 143 143 TYR 144 144 TYR 145 145 ASP 146 146 ALA 147 147 ILE 148 148 VAL 149 149 MET 150 150 HIS 151 151 GLY 152 152 PRO 153 153 GLY 154 154 ASN 155 155 ASP 156 156 PRO 157 157 THR 158 158 SER 159 159 PHE 160 160 GLY 161 161 GLY 162 162 ILE 163 163 ARG 164 164 LYS 165 165 THR 166 166 ALA 167 167 MET 168 168 LYS 169 169 LYS 170 170 ALA 171 171 ARG 172 172 THR 173 173 PRO 174 174 ALA 175 175 GLN 176 176 GLY 177 177 GLY 178 178 ASP 179 179 GLU 180 180 THR 181 181 THR 182 182 TYR 183 183 LEU 184 184 ASN 185 185 GLY 186 186 PHE 187 187 LEU 188 188 ASP 189 189 ALA 190 190 ARG 191 191 LYS 192 192 ALA 193 193 ALA 194 194 MET 195 195 LEU 196 196 THR 197 197 GLU 198 198 ALA 199 199 ALA 200 200 HIS 201 201 ASP 202 202 ASP 203 203 THR 204 204 SER 205 205 ARG 206 206 VAL 207 207 ASP 208 208 THR 209 209 GLU 210 210 GLN 211 211 ARG 212 212 VAL 213 213 PHE 214 214 LEU 215 215 LYS 216 216 ALA 217 217 GLY 218 218 ASN 219 219 LEU 220 220 ASP 221 221 LEU 222 222 ASN 223 223 PRO 224 224 PRO 225 225 LEU 226 226 LYS 227 227 TRP 228 228 LYS 229 229 THR 230 230 TYR 231 231 GLY 232 232 ASP 233 233 PRO 234 234 TYR 235 235 VAL 236 236 ILE 237 237 ASN 238 238 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 11493 CsnN174 100.00 238 99.58 99.58 2.49e-173 PDB 1CHK "Streptomyces N174 Chitosanase Ph5.5 298k" 100.00 238 99.58 99.58 2.49e-173 GB AAA19865 "chitosanase precursor [Streptomyces sp.]" 100.00 278 99.16 99.16 2.55e-173 SP P33665 "RecName: Full=Chitosanase; Flags: Precursor" 100.00 278 99.16 99.16 2.55e-173 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 $CsnN174_E22A 'Streptomyces sp.' 1931 Bacteria . Streptomyces sp. N174 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 $CsnN174_E22A 'recombinant technology' 'Streptomyces lividans' Streptomyces lividans TK24 pFD666 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 $CsnN174_E22A 0.1 mM '[U-13C; U-15N]' 'sodium acetate' 50 mM 'natural abundance' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 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 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 5.5 . pH pressure 1 . atm temperature 300 . 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 HNCO' '3D HNCACO' '3D HNCA' '3D HNCOCA' '3D HNCACB' '3D CBCA(CO)NH' 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 'CsnN174 E22A' _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 GLY H H 8.596 0.002 1 2 2 2 GLY C C 173.265 0.004 1 3 2 2 GLY CA C 44.714 0.015 1 4 2 2 GLY N N 108.305 0.032 1 5 3 3 ALA H H 8.499 0.002 1 6 3 3 ALA C C 178.762 0.041 1 7 3 3 ALA CA C 52.467 0.038 1 8 3 3 ALA CB C 19.551 0.053 1 9 3 3 ALA N N 123.119 0.035 1 10 4 4 GLY H H 8.685 0.003 1 11 4 4 GLY C C 174.176 0.006 1 12 4 4 GLY CA C 44.786 0.039 1 13 4 4 GLY N N 109.066 0.042 1 14 5 5 LEU H H 9.166 0.002 1 15 5 5 LEU C C 173.882 0 1 16 5 5 LEU CA C 55.603 0.005 1 17 5 5 LEU CB C 42.968 0 1 18 5 5 LEU N N 122.977 0.046 1 19 6 6 ASP H H 8.262 0.003 1 20 6 6 ASP C C 177.653 0.009 1 21 6 6 ASP CA C 54.049 0 1 22 6 6 ASP CB C 40.366 0.058 1 23 6 6 ASP N N 107.063 0.04 1 24 7 7 ASP H H 7.548 0.006 1 25 7 7 ASP C C 174.867 0 1 26 7 7 ASP CA C 52.481 0 1 27 7 7 ASP CB C 43.187 0 1 28 7 7 ASP N N 124.584 0.059 1 29 8 8 PRO C C 179.043 0 1 30 8 8 PRO CA C 65.798 0 1 31 8 8 PRO CB C 31.906 0 1 32 9 9 HIS H H 8.266 0.004 1 33 9 9 HIS C C 177.235 0.015 1 34 9 9 HIS CA C 58.364 0.041 1 35 9 9 HIS CB C 28.695 0.021 1 36 9 9 HIS N N 116.622 0.05 1 37 10 10 LYS H H 8.003 0.008 1 38 10 10 LYS C C 177.167 0.044 1 39 10 10 LYS CA C 59.525 0.053 1 40 10 10 LYS CB C 31.968 0.018 1 41 10 10 LYS N N 120.388 0.065 1 42 11 11 LYS H H 9.114 0.006 1 43 11 11 LYS C C 178.109 0.01 1 44 11 11 LYS CA C 60.732 0.008 1 45 11 11 LYS CB C 31.863 0 1 46 11 11 LYS N N 122.63 0.049 1 47 12 12 GLU H H 7.147 0.004 1 48 12 12 GLU C C 178.267 0.011 1 49 12 12 GLU CA C 58.591 0.061 1 50 12 12 GLU CB C 27.574 0 1 51 12 12 GLU N N 118.181 0.024 1 52 13 13 ILE H H 7.375 0.003 1 53 13 13 ILE C C 177.125 0.058 1 54 13 13 ILE CA C 65.938 0.03 1 55 13 13 ILE CB C 37.244 0 1 56 13 13 ILE N N 119.995 0.041 1 57 14 14 ALA H H 8.394 0.005 1 58 14 14 ALA C C 178.279 0.099 1 59 14 14 ALA CA C 55.129 0.015 1 60 14 14 ALA CB C 18.299 0.045 1 61 14 14 ALA N N 120.939 0.051 1 62 15 15 MET H H 7.903 0.007 1 63 15 15 MET C C 180.907 0 1 64 15 15 MET CA C 56.294 0.055 1 65 15 15 MET CB C 29.095 0.044 1 66 15 15 MET N N 114.809 0.041 1 67 16 16 GLU H H 8.083 0.006 1 68 16 16 GLU C C 178.281 0.016 1 69 16 16 GLU CA C 59.746 0.001 1 70 16 16 GLU CB C 32.374 0 1 71 16 16 GLU N N 121.523 0.045 1 72 17 17 LEU H H 7.591 0.005 1 73 17 17 LEU C C 177.972 0 1 74 17 17 LEU CA C 57.582 0.066 1 75 17 17 LEU N N 119.051 0.061 1 76 18 18 VAL H H 6.934 0.003 1 77 18 18 VAL CA C 58.141 0 1 78 18 18 VAL N N 117.359 0.005 1 79 20 20 SER C C 174.918 0 1 80 20 20 SER CA C 62.626 0 1 81 20 20 SER CB C 60.426 0 1 82 21 21 ALA H H 7.226 0.004 1 83 21 21 ALA C C 177.744 0.009 1 84 21 21 ALA CA C 53.163 0.025 1 85 21 21 ALA CB C 19.812 0.061 1 86 21 21 ALA N N 125.073 0.057 1 87 22 22 ALA H H 8.706 0.005 1 88 22 22 ALA C C 178.445 0.024 1 89 22 22 ALA CA C 54.496 0.066 1 90 22 22 ALA CB C 19.892 0.057 1 91 22 22 ALA N N 121.918 0.026 1 92 23 23 ASN H H 8.91 0.003 1 93 23 23 ASN C C 173.935 0.006 1 94 23 23 ASN CA C 52.389 0.068 1 95 23 23 ASN CB C 40.971 0.07 1 96 23 23 ASN N N 111.329 0.047 1 97 24 24 SER H H 7.109 0.004 1 98 24 24 SER C C 172.984 0 1 99 24 24 SER CA C 59.875 0.011 1 100 24 24 SER CB C 61.314 0.019 1 101 24 24 SER N N 112.096 0.04 1 102 25 25 SER H H 6.811 0.006 1 103 25 25 SER C C 174.737 0.009 1 104 25 25 SER CA C 56.323 0.073 1 105 25 25 SER CB C 64.666 0.059 1 106 25 25 SER N N 107.164 0.052 1 107 26 26 LEU H H 9.244 0.002 1 108 26 26 LEU C C 177.351 0.051 1 109 26 26 LEU CA C 55.82 0.04 1 110 26 26 LEU CB C 40.39 0 1 111 26 26 LEU N N 125.498 0.02 1 112 27 27 ASP H H 8.435 0.003 1 113 27 27 ASP C C 176.368 0.042 1 114 27 27 ASP CA C 52.183 0.037 1 115 27 27 ASP CB C 38.209 0.004 1 116 27 27 ASP N N 119.147 0.045 1 117 28 28 TRP H H 8.058 0.002 1 118 28 28 TRP C C 178.416 0.011 1 119 28 28 TRP CA C 58.387 0.061 1 120 28 28 TRP CB C 28.266 0.01 1 121 28 28 TRP N N 127.889 0.056 1 122 29 29 LYS H H 7.52 0.001 1 123 29 29 LYS C C 178.066 0 1 124 29 29 LYS CA C 58.094 0.029 1 125 29 29 LYS CB C 30.511 0.081 1 126 29 29 LYS N N 120.939 0.043 1 127 30 30 ALA H H 7.217 0.004 1 128 30 30 ALA C C 178.267 0.011 1 129 30 30 ALA CA C 53.793 0.078 1 130 30 30 ALA CB C 17.583 0.023 1 131 30 30 ALA N N 121.91 0.029 1 132 31 31 GLN H H 7.305 0.004 1 133 31 31 GLN C C 177.934 0.031 1 134 31 31 GLN CA C 54.786 0.023 1 135 31 31 GLN CB C 29.654 0 1 136 31 31 GLN N N 110.375 0.017 1 137 32 32 TYR H H 7.545 0.003 1 138 32 32 TYR C C 178.579 0.005 1 139 32 32 TYR CA C 62.932 0.077 1 140 32 32 TYR CB C 37.635 0.001 1 141 32 32 TYR N N 119.57 0.051 1 142 33 33 LYS H H 7.527 0.002 1 143 33 33 LYS C C 174.29 0.015 1 144 33 33 LYS CA C 55.826 0.006 1 145 33 33 LYS CB C 33.31 0.01 1 146 33 33 LYS N N 109.525 0.009 1 147 34 34 TYR H H 7.328 0.004 1 148 34 34 TYR C C 174.683 0.003 1 149 34 34 TYR CA C 58.294 0.027 1 150 34 34 TYR CB C 38.755 0.058 1 151 34 34 TYR N N 124.137 0.047 1 152 35 35 ILE H H 7.42 0.003 1 153 35 35 ILE C C 172.485 0.036 1 154 35 35 ILE CA C 59.465 0.09 1 155 35 35 ILE CB C 37.238 0 1 156 35 35 ILE N N 123.176 0.048 1 157 36 36 GLU H H 8.75 0.005 1 158 36 36 GLU C C 174.25 0.023 1 159 36 36 GLU CA C 55.519 0.036 1 160 36 36 GLU CB C 32.835 0.01 1 161 36 36 GLU N N 125.687 0.029 1 162 37 37 ASP H H 8.959 0.002 1 163 37 37 ASP C C 177.601 0.005 1 164 37 37 ASP CA C 52.867 0.03 1 165 37 37 ASP CB C 40.123 0.036 1 166 37 37 ASP N N 123.21 0.026 1 167 38 38 ILE H H 8.81 0.008 1 168 38 38 ILE C C 178.048 0.003 1 169 38 38 ILE CA C 61.857 0 1 170 38 38 ILE CB C 37.804 0 1 171 38 38 ILE N N 122.094 0.083 1 172 39 39 GLY H H 9.579 0.005 1 173 39 39 GLY C C 174.466 0 1 174 39 39 GLY CA C 46.41 0.015 1 175 39 39 GLY N N 111.536 0.034 1 176 40 40 ASP H H 8.127 0.005 1 177 40 40 ASP C C 176.351 0.019 1 178 40 40 ASP CA C 52.99 0.016 1 179 40 40 ASP CB C 40.275 0.035 1 180 40 40 ASP N N 117.679 0.058 1 181 41 41 GLY H H 8.704 0.003 1 182 41 41 GLY C C 174.273 0.063 1 183 41 41 GLY CA C 44.957 0.091 1 184 41 41 GLY N N 109.507 0.027 1 185 42 42 ARG H H 7.709 0.004 1 186 42 42 ARG C C 175.464 0.044 1 187 42 42 ARG CA C 56.438 0.036 1 188 42 42 ARG CB C 30.794 0 1 189 42 42 ARG N N 118.611 0.023 1 190 43 43 GLY H H 8.425 0.004 1 191 43 43 GLY CA C 43.791 0.005 1 192 43 43 GLY N N 106.465 0.024 1 193 44 44 TYR H H 8.631 0.002 1 194 44 44 TYR C C 175.029 0.004 1 195 44 44 TYR CA C 59.977 0.052 1 196 44 44 TYR CB C 39.651 0 1 197 44 44 TYR N N 120.402 0.006 1 198 45 45 THR H H 8.863 0.004 1 199 45 45 THR C C 173.918 0.042 1 200 45 45 THR CA C 61.184 0.009 1 201 45 45 THR CB C 70.089 0.025 1 202 45 45 THR N N 119.958 0.028 1 203 46 46 GLY H H 9.468 0.005 1 204 46 46 GLY C C 174.366 0.024 1 205 46 46 GLY CA C 45.329 0.083 1 206 46 46 GLY N N 110.115 0.052 1 207 47 47 GLY H H 9.661 0.004 1 208 47 47 GLY CA C 45.808 0 1 209 47 47 GLY N N 105.301 0.012 1 210 59 59 LEU CA C 58.739 0 1 211 60 60 GLU H H 7.603 0.004 1 212 60 60 GLU C C 178.998 0.023 1 213 60 60 GLU CA C 59.6 0.021 1 214 60 60 GLU CB C 28.811 0.036 1 215 60 60 GLU N N 117.725 0.003 1 216 61 61 LEU H H 7.985 0.005 1 217 61 61 LEU C C 177.864 0 1 218 61 61 LEU CA C 58.484 0.017 1 219 61 61 LEU N N 120.134 0.041 1 220 62 62 VAL H H 8.663 0.003 1 221 62 62 VAL C C 179.527 0.003 1 222 62 62 VAL CA C 67.595 0.003 1 223 62 62 VAL CB C 31.315 0 1 224 62 62 VAL N N 120.194 0.059 1 225 63 63 GLN H H 9.149 0.005 1 226 63 63 GLN C C 177.325 0.032 1 227 63 63 GLN CA C 59.645 0.033 1 228 63 63 GLN CB C 27.979 0.061 1 229 63 63 GLN N N 125.274 0.015 1 230 64 64 HIS H H 8.634 0.003 1 231 64 64 HIS C C 176.726 0.001 1 232 64 64 HIS CA C 58.695 0.013 1 233 64 64 HIS CB C 27.872 0.067 1 234 64 64 HIS N N 120.024 0.055 1 235 65 65 TYR H H 9.042 0.005 1 236 65 65 TYR C C 175.715 0.002 1 237 65 65 TYR CA C 57.392 0.011 1 238 65 65 TYR CB C 38.031 0 1 239 65 65 TYR N N 118.348 0.041 1 240 66 66 THR H H 7.919 0.003 1 241 66 66 THR C C 174.783 0 1 242 66 66 THR CA C 65.721 0 1 243 66 66 THR CB C 68.236 0 1 244 66 66 THR N N 116.21 0.046 1 245 67 67 ASP H H 8.148 0.005 1 246 67 67 ASP C C 178.342 0.003 1 247 67 67 ASP CA C 56.919 0.016 1 248 67 67 ASP CB C 39.67 0.011 1 249 67 67 ASP N N 123.163 0.055 1 250 68 68 LEU H H 7.362 0.002 1 251 68 68 LEU C C 177.826 0.001 1 252 68 68 LEU CA C 56.633 0.007 1 253 68 68 LEU CB C 42.843 0 1 254 68 68 LEU N N 117.165 0.057 1 255 69 69 GLU H H 8.252 0.002 1 256 69 69 GLU C C 171.206 0 1 257 69 69 GLU CA C 52.529 0 1 258 69 69 GLU CB C 29.936 0 1 259 69 69 GLU N N 119.709 0.008 1 260 70 70 PRO C C 177.692 0 1 261 70 70 PRO CA C 64.533 0 1 262 70 70 PRO CB C 31.555 0 1 263 71 71 GLY H H 8.653 0.003 1 264 71 71 GLY C C 174.232 0.016 1 265 71 71 GLY CA C 45.325 0.044 1 266 71 71 GLY N N 106.077 0.047 1 267 72 72 ASN H H 7.005 0.003 1 268 72 72 ASN C C 175.132 0.001 1 269 72 72 ASN CA C 53.739 0.036 1 270 72 72 ASN CB C 39.51 0.048 1 271 72 72 ASN N N 116.221 0.009 1 272 73 73 ILE H H 8.529 0.003 1 273 73 73 ILE C C 174.808 0.018 1 274 73 73 ILE CA C 63.984 0.001 1 275 73 73 ILE N N 117.324 0.038 1 276 74 74 LEU H H 9.01 0.006 1 277 74 74 LEU C C 178.225 0.033 1 278 74 74 LEU CA C 53.987 0.081 1 279 74 74 LEU CB C 42.473 0.056 1 280 74 74 LEU N N 118.915 0.054 1 281 75 75 ALA H H 7.239 0.001 1 282 75 75 ALA C C 181.091 0.019 1 283 75 75 ALA CA C 55.208 0.038 1 284 75 75 ALA CB C 18.067 0.018 1 285 75 75 ALA N N 126.238 0.066 1 286 76 76 LYS H H 8.353 0.003 1 287 76 76 LYS C C 176.858 0.022 1 288 76 76 LYS CA C 57.155 0.035 1 289 76 76 LYS CB C 30.654 0.077 1 290 76 76 LYS N N 115.484 0.023 1 291 77 77 TYR H H 8.131 0.004 1 292 77 77 TYR C C 175.538 0.015 1 293 77 77 TYR CA C 59.023 0.012 1 294 77 77 TYR CB C 37.506 0.078 1 295 77 77 TYR N N 118.711 0.095 1 296 78 78 LEU H H 7.94 0.002 1 297 78 78 LEU CA C 60.567 0 1 298 78 78 LEU N N 121.143 0.035 1 299 83 83 LYS H H 7.595 0 1 300 83 83 LYS C C 178.796 0.014 1 301 83 83 LYS CA C 59.098 0 1 302 83 83 LYS CB C 32.892 0 1 303 83 83 LYS N N 119.174 0 1 304 84 84 VAL H H 8.297 0.002 1 305 84 84 VAL C C 176.281 0.01 1 306 84 84 VAL CA C 62.356 0.006 1 307 84 84 VAL CB C 32.606 0.011 1 308 84 84 VAL N N 109.272 0.017 1 309 85 85 ASN H H 6.805 0.009 1 310 85 85 ASN C C 176.159 0.023 1 311 85 85 ASN CA C 54.811 0.046 1 312 85 85 ASN CB C 37.703 0.038 1 313 85 85 ASN N N 118.797 0.059 1 314 86 86 GLY H H 8.12 0.005 1 315 86 86 GLY C C 173.421 0.054 1 316 86 86 GLY CA C 45.044 0.058 1 317 86 86 GLY N N 116.326 0.037 1 318 87 87 SER H H 8.899 0.004 1 319 87 87 SER C C 171.655 0.035 1 320 87 87 SER CA C 57.103 0.096 1 321 87 87 SER CB C 68.698 0.039 1 322 87 87 SER N N 118.177 0.081 1 323 88 88 ALA H H 8.484 0.003 1 324 88 88 ALA C C 176.424 0.015 1 325 88 88 ALA CA C 50.519 0.042 1 326 88 88 ALA CB C 17.988 0.062 1 327 88 88 ALA N N 120.674 0.04 1 328 89 89 SER H H 7.601 0.003 1 329 89 89 SER C C 175.192 0.035 1 330 89 89 SER CA C 58.601 0.058 1 331 89 89 SER CB C 63.997 0.031 1 332 89 89 SER N N 110.657 0.041 1 333 90 90 HIS H H 8.811 0.001 1 334 90 90 HIS C C 175.655 0.021 1 335 90 90 HIS CA C 52.046 0.002 1 336 90 90 HIS CB C 29.608 0.031 1 337 90 90 HIS N N 120.1 0 1 338 91 91 SER H H 8.603 0.005 1 339 91 91 SER C C 174.636 0.02 1 340 91 91 SER CA C 60.837 0 1 341 91 91 SER CB C 62.727 0.046 1 342 91 91 SER N N 120.353 0.091 1 343 92 92 GLY H H 8.7 0.004 1 344 92 92 GLY C C 173.529 0.071 1 345 92 92 GLY CA C 45.363 0.014 1 346 92 92 GLY N N 113.42 0.056 1 347 93 93 LEU H H 7.953 0.009 1 348 93 93 LEU C C 176.015 0.018 1 349 93 93 LEU CA C 53.905 0.056 1 350 93 93 LEU CB C 40.011 0.032 1 351 93 93 LEU N N 120.599 0.062 1 352 94 94 GLY H H 7.371 0.004 1 353 94 94 GLY C C 172.933 0.029 1 354 94 94 GLY CA C 45.329 0.07 1 355 94 94 GLY N N 108.075 0.091 1 356 95 95 THR H H 8.883 0.002 1 357 95 95 THR CA C 65.172 0 1 358 95 95 THR CB C 67.283 0 1 359 95 95 THR N N 116.044 0.096 1 360 96 96 PRO C C 178.099 0 1 361 96 96 PRO CA C 66.619 0 1 362 96 96 PRO CB C 31.61 0 1 363 97 97 PHE H H 6.672 0.008 1 364 97 97 PHE C C 176.311 0.02 1 365 97 97 PHE CA C 60.217 0.01 1 366 97 97 PHE CB C 39.199 0.014 1 367 97 97 PHE N N 114.833 0.072 1 368 98 98 THR H H 7.948 0.002 1 369 98 98 THR C C 178.546 0.024 1 370 98 98 THR CA C 65.283 0.036 1 371 98 98 THR CB C 67.212 0.055 1 372 98 98 THR N N 109.622 0.05 1 373 99 99 LYS H H 8.346 0.005 1 374 99 99 LYS C C 178.947 0.027 1 375 99 99 LYS CA C 59.509 0.002 1 376 99 99 LYS CB C 32.068 0.005 1 377 99 99 LYS N N 125.597 0.022 1 378 100 100 ASP H H 8.264 0.004 1 379 100 100 ASP C C 177.571 0.004 1 380 100 100 ASP CA C 57.658 0.091 1 381 100 100 ASP CB C 39.995 0.048 1 382 100 100 ASP N N 121.558 0.033 1 383 101 101 TRP H H 8.743 0.003 1 384 101 101 TRP C C 176.661 0.025 1 385 101 101 TRP CA C 61.498 0.012 1 386 101 101 TRP CB C 27.104 0.016 1 387 101 101 TRP N N 122.923 0.06 1 388 102 102 ALA H H 7.223 0.006 1 389 102 102 ALA C C 180.539 0 1 390 102 102 ALA CA C 55.507 0.061 1 391 102 102 ALA CB C 17.561 0.049 1 392 102 102 ALA N N 118.74 0.061 1 393 103 103 THR H H 8.065 0.004 1 394 103 103 THR C C 177.365 0.041 1 395 103 103 THR CA C 66.5 0.077 1 396 103 103 THR CB C 67.978 0.008 1 397 103 103 THR N N 117.21 0.031 1 398 104 104 ALA H H 8.957 0.002 1 399 104 104 ALA C C 178.256 0.009 1 400 104 104 ALA CA C 54.822 0.026 1 401 104 104 ALA CB C 16.694 0.042 1 402 104 104 ALA N N 127.684 0.028 1 403 105 105 ALA H H 7.883 0.004 1 404 105 105 ALA C C 177.596 0.049 1 405 105 105 ALA CA C 54.432 0.05 1 406 105 105 ALA CB C 17.096 0.032 1 407 105 105 ALA N N 116.26 0.056 1 408 106 106 LYS H H 7.496 0.004 1 409 106 106 LYS C C 176.075 0.006 1 410 106 106 LYS CA C 59.494 0.004 1 411 106 106 LYS CB C 32.282 0 1 412 106 106 LYS N N 117.33 0.042 1 413 107 107 ASP H H 8.277 0.005 1 414 107 107 ASP C C 178.134 0.007 1 415 107 107 ASP CA C 52.468 0.013 1 416 107 107 ASP CB C 40.538 0.02 1 417 107 107 ASP N N 120.702 0.058 1 418 108 108 THR H H 8.946 0.007 1 419 108 108 THR CA C 65.528 0 1 420 108 108 THR CB C 68.169 0 1 421 108 108 THR N N 123.687 0.04 1 422 111 111 GLN C C 177.341 0 1 423 111 111 GLN CA C 58.125 0 1 424 112 112 GLN H H 8.059 0.004 1 425 112 112 GLN C C 177.178 0 1 426 112 112 GLN CA C 58.43 0.04 1 427 112 112 GLN CB C 27.756 0.015 1 428 112 112 GLN N N 118.377 0.061 1 429 113 113 ALA H H 8.381 0.003 1 430 113 113 ALA C C 179.098 0.045 1 431 113 113 ALA CA C 55.187 0 1 432 113 113 ALA CB C 16.825 0 1 433 113 113 ALA N N 120.675 0.061 1 434 114 114 GLN H H 7.873 0.002 1 435 114 114 GLN CA C 60.93 0.027 1 436 114 114 GLN CB C 28.623 0 1 437 114 114 GLN N N 116.187 0.052 1 438 115 115 ASN H H 8.693 0.004 1 439 115 115 ASN C C 177.148 0.012 1 440 115 115 ASN CA C 55.793 0.021 1 441 115 115 ASN CB C 37.111 0.001 1 442 115 115 ASN N N 121.694 0.052 1 443 116 116 ASP H H 9.365 0.003 1 444 116 116 ASP C C 179.327 0 1 445 116 116 ASP CA C 56.892 0.002 1 446 116 116 ASP CB C 40.143 0.033 1 447 116 116 ASP N N 119.676 0.039 1 448 117 117 GLU H H 7.947 0.008 1 449 117 117 GLU C C 175.58 0 1 450 117 117 GLU CA C 58.318 0 1 451 117 117 GLU N N 120.686 0.073 1 452 125 125 PRO C C 179.571 0 1 453 125 125 PRO CA C 66.195 0 1 454 125 125 PRO CB C 31.504 0 1 455 126 126 ALA H H 7.297 0.005 1 456 126 126 ALA C C 178.851 0.009 1 457 126 126 ALA CA C 55.562 0.054 1 458 126 126 ALA CB C 17.855 0.054 1 459 126 126 ALA N N 119.099 0.058 1 460 127 127 VAL H H 8.465 0.002 1 461 127 127 VAL C C 178.481 0.024 1 462 127 127 VAL CA C 67.697 0.09 1 463 127 127 VAL CB C 31.389 0 1 464 127 127 VAL N N 118.35 0.072 1 465 128 128 SER H H 8.596 0.002 1 466 128 128 SER C C 178.044 0 1 467 128 128 SER CA C 62.079 0.097 1 468 128 128 SER CB C 59.255 0 1 469 128 128 SER N N 114.686 0.033 1 470 129 129 GLN H H 7.93 0.005 1 471 129 129 GLN C C 178.123 0.037 1 472 129 129 GLN CA C 57.747 0.057 1 473 129 129 GLN CB C 29.12 0.044 1 474 129 129 GLN N N 122.482 0.007 1 475 130 130 ALA H H 8.515 0.006 1 476 130 130 ALA C C 179.674 0.011 1 477 130 130 ALA CA C 55.164 0.031 1 478 130 130 ALA CB C 20.063 0.013 1 479 130 130 ALA N N 122.549 0.05 1 480 131 131 LYS H H 8.696 0.006 1 481 131 131 LYS C C 181.177 0.003 1 482 131 131 LYS CA C 60.665 0.089 1 483 131 131 LYS N N 118.875 0.056 1 484 132 132 ALA H H 8.179 0.005 1 485 132 132 ALA C C 179.349 0.016 1 486 132 132 ALA CA C 55.035 0.006 1 487 132 132 ALA CB C 17.179 0.071 1 488 132 132 ALA N N 124.87 0.062 1 489 133 133 ASP H H 7.671 0.003 1 490 133 133 ASP C C 175.666 0.031 1 491 133 133 ASP CB C 40.492 0.005 1 492 133 133 ASP N N 118.246 0.053 1 493 134 134 GLY H H 7.965 0.007 1 494 134 134 GLY C C 173.495 0.026 1 495 134 134 GLY CA C 45.668 0.051 1 496 134 134 GLY N N 109.251 0.031 1 497 135 135 LEU H H 7.836 0.005 1 498 135 135 LEU C C 179.069 0.022 1 499 135 135 LEU CA C 53.832 0.018 1 500 135 135 LEU CB C 43.054 0.069 1 501 135 135 LEU N N 117.326 0.053 1 502 136 136 ARG H H 9.972 0.004 1 503 136 136 ARG C C 175.935 0.043 1 504 136 136 ARG CA C 56.721 0.003 1 505 136 136 ARG N N 125.228 0.035 1 506 137 137 ALA H H 8.982 0.005 1 507 137 137 ALA C C 178.627 0.047 1 508 137 137 ALA CA C 56.632 0.001 1 509 137 137 ALA CB C 18.554 0.025 1 510 137 137 ALA N N 119.871 0.073 1 511 138 138 LEU H H 8.217 0.004 1 512 138 138 LEU C C 177.996 0.001 1 513 138 138 LEU CA C 58.988 0.085 1 514 138 138 LEU CB C 38.985 0 1 515 138 138 LEU N N 117.55 0.058 1 516 139 139 GLY H H 9.492 0.004 1 517 139 139 GLY C C 174.173 0.006 1 518 139 139 GLY CA C 48.529 0.015 1 519 139 139 GLY N N 109.799 0.018 1 520 140 140 GLN H H 8.144 0.004 1 521 140 140 GLN C C 176.887 0.038 1 522 140 140 GLN CA C 58.521 0.066 1 523 140 140 GLN N N 119.449 0.016 1 524 141 141 PHE H H 8.777 0.003 1 525 141 141 PHE C C 175.308 0.014 1 526 141 141 PHE CA C 62.222 0.002 1 527 141 141 PHE CB C 38.521 0 1 528 141 141 PHE N N 119.349 0.024 1 529 142 142 ALA H H 9.201 0.003 1 530 142 142 ALA C C 181.521 0.02 1 531 142 142 ALA CA C 54.464 0.032 1 532 142 142 ALA CB C 16.536 0.016 1 533 142 142 ALA N N 123.167 0.074 1 534 143 143 TYR H H 8.126 0.004 1 535 143 143 TYR C C 176.217 0.027 1 536 143 143 TYR CA C 59.235 0.037 1 537 143 143 TYR CB C 35.834 0.017 1 538 143 143 TYR N N 119.236 0.059 1 539 144 144 TYR H H 7.845 0.002 1 540 144 144 TYR C C 175.215 0.003 1 541 144 144 TYR CA C 59.745 0.058 1 542 144 144 TYR N N 121.817 0.019 1 543 145 145 ASP H H 8.909 0.004 1 544 145 145 ASP C C 177.55 0.024 1 545 145 145 ASP CA C 57.256 0.091 1 546 145 145 ASP CB C 43.206 0.026 1 547 145 145 ASP N N 117.691 0.027 1 548 146 146 ALA H H 7.34 0.004 1 549 146 146 ALA C C 178.743 0.065 1 550 146 146 ALA CA C 54.233 0.014 1 551 146 146 ALA CB C 19.047 0.022 1 552 146 146 ALA N N 114.428 0.074 1 553 147 147 ILE H H 8.551 0.007 1 554 147 147 ILE C C 177.195 0 1 555 147 147 ILE CA C 66.435 0 1 556 147 147 ILE CB C 37.662 0 1 557 147 147 ILE N N 122.348 0.082 1 558 152 152 PRO C C 176.972 0 1 559 152 152 PRO CA C 62.772 0 1 560 152 152 PRO CB C 32.72 0 1 561 153 153 GLY H H 8.95 0.001 1 562 153 153 GLY C C 173.32 0.002 1 563 153 153 GLY CA C 44.493 0.045 1 564 153 153 GLY N N 108.531 0.08 1 565 154 154 ASN H H 8.418 0.002 1 566 154 154 ASN C C 175.386 0.003 1 567 154 154 ASN CA C 52.893 0.054 1 568 154 154 ASN CB C 39.82 0.043 1 569 154 154 ASN N N 114.142 0.053 1 570 155 155 ASP H H 8.092 0.002 1 571 155 155 ASP C C 175.149 0 1 572 155 155 ASP CA C 54.234 0 1 573 155 155 ASP CB C 38.588 0 1 574 155 155 ASP N N 121.232 0.023 1 575 156 156 PRO C C 176.548 0 1 576 156 156 PRO CA C 66.565 0 1 577 156 156 PRO CB C 32.391 0 1 578 157 157 THR H H 7.54 0.004 1 579 157 157 THR C C 173.718 0 1 580 157 157 THR CA C 60.256 0.045 1 581 157 157 THR CB C 68.015 0.017 1 582 157 157 THR N N 101.246 0.074 1 583 158 158 SER H H 7.566 0.001 1 584 158 158 SER C C 173.818 0 1 585 158 158 SER CA C 58.168 0.006 1 586 158 158 SER N N 116.542 0.052 1 587 159 159 PHE H H 8.972 0.003 1 588 159 159 PHE C C 174.808 0.012 1 589 159 159 PHE CA C 62.147 0.043 1 590 159 159 PHE CB C 40.415 0 1 591 159 159 PHE N N 120.089 0.053 1 592 160 160 GLY H H 8.213 0.008 1 593 160 160 GLY C C 177.621 0.039 1 594 160 160 GLY CA C 46.64 0.058 1 595 160 160 GLY N N 104.13 0.036 1 596 161 161 GLY H H 6.986 0.003 1 597 161 161 GLY C C 175.89 0.01 1 598 161 161 GLY CA C 46.689 0.033 1 599 161 161 GLY N N 110.066 0.004 1 600 162 162 ILE H H 7.998 0.001 1 601 162 162 ILE C C 177.368 0.052 1 602 162 162 ILE CA C 65.199 0.061 1 603 162 162 ILE N N 125.629 0.034 1 604 163 163 ARG H H 7.748 0.005 1 605 163 163 ARG C C 176.761 0 1 606 163 163 ARG CA C 59.717 0 1 607 163 163 ARG N N 118.497 0.038 1 608 173 173 PRO C C 179.516 0 1 609 173 173 PRO CA C 66.295 0 1 610 173 173 PRO CB C 30.514 0 1 611 174 174 ALA H H 7.553 0.003 1 612 174 174 ALA C C 179.1 0 1 613 174 174 ALA CA C 54.931 0.046 1 614 174 174 ALA CB C 17.794 0.079 1 615 174 174 ALA N N 121.043 0.026 1 616 175 175 GLN H H 7.389 0.004 1 617 175 175 GLN C C 175.745 0.014 1 618 175 175 GLN CA C 54.96 0.017 1 619 175 175 GLN CB C 29.662 0.055 1 620 175 175 GLN N N 115.696 0.024 1 621 176 176 GLY H H 7.919 0.006 1 622 176 176 GLY C C 174.77 0.043 1 623 176 176 GLY CA C 44.928 0.036 1 624 176 176 GLY N N 107.637 0.033 1 625 177 177 GLY H H 8.174 0.003 1 626 177 177 GLY CA C 43.684 0 1 627 177 177 GLY N N 108.735 0.017 1 628 187 187 LEU C C 179.025 0 1 629 187 187 LEU CA C 57.581 0 1 630 187 187 LEU CB C 39.261 0 1 631 188 188 ASP H H 8.145 0.004 1 632 188 188 ASP C C 178.882 0.006 1 633 188 188 ASP CA C 57.381 0.043 1 634 188 188 ASP CB C 39.491 0.035 1 635 188 188 ASP N N 119.072 0.092 1 636 189 189 ALA H H 7.915 0.002 1 637 189 189 ALA C C 179.623 0.03 1 638 189 189 ALA CA C 54.31 0.06 1 639 189 189 ALA CB C 18.118 0.034 1 640 189 189 ALA N N 124.159 0.043 1 641 190 190 ARG H H 8.821 0.004 1 642 190 190 ARG C C 178.33 0.058 1 643 190 190 ARG CA C 59.757 0.071 1 644 190 190 ARG N N 122.61 0.054 1 645 191 191 LYS H H 8.704 0.004 1 646 191 191 LYS C C 177.238 0.055 1 647 191 191 LYS CA C 60.204 0.021 1 648 191 191 LYS CB C 32.916 0 1 649 191 191 LYS N N 120.944 0.061 1 650 192 192 ALA H H 7.8 0.003 1 651 192 192 ALA C C 180.253 0.091 1 652 192 192 ALA CA C 54.911 0.065 1 653 192 192 ALA CB C 17.452 0.091 1 654 192 192 ALA N N 118.542 0.057 1 655 193 193 ALA H H 7.604 0.007 1 656 193 193 ALA C C 180.266 0.093 1 657 193 193 ALA CA C 55.047 0.046 1 658 193 193 ALA CB C 17.776 0.015 1 659 193 193 ALA N N 120.953 0.022 1 660 194 194 MET H H 8.235 0.003 1 661 194 194 MET C C 177.719 0.059 1 662 194 194 MET CA C 60.159 0.023 1 663 194 194 MET N N 118.892 0.039 1 664 195 195 LEU H H 7.684 0.005 1 665 195 195 LEU C C 178.537 0.015 1 666 195 195 LEU CA C 55.966 0.011 1 667 195 195 LEU CB C 41.594 0.065 1 668 195 195 LEU N N 116.501 0.045 1 669 196 196 THR H H 7.79 0.005 1 670 196 196 THR C C 175.328 0.007 1 671 196 196 THR CA C 65.055 0.081 1 672 196 196 THR CB C 69.058 0.054 1 673 196 196 THR N N 115.424 0.053 1 674 197 197 GLU H H 7.729 0.002 1 675 197 197 GLU C C 176.544 0.013 1 676 197 197 GLU CA C 57.394 0.018 1 677 197 197 GLU CB C 29.812 0.008 1 678 197 197 GLU N N 120.63 0.022 1 679 198 198 ALA H H 8.137 0.003 1 680 198 198 ALA C C 176.768 0.02 1 681 198 198 ALA CA C 52.796 0.025 1 682 198 198 ALA CB C 18.638 0.05 1 683 198 198 ALA N N 123.685 0.088 1 684 199 199 ALA H H 8.203 0.002 1 685 199 199 ALA C C 178.138 0.001 1 686 199 199 ALA CA C 54.154 0.059 1 687 199 199 ALA CB C 18.653 0.063 1 688 199 199 ALA N N 122.662 0.057 1 689 200 200 HIS H H 8.345 0.002 1 690 200 200 HIS C C 173.859 0.007 1 691 200 200 HIS CA C 53.764 0.036 1 692 200 200 HIS CB C 28.547 0.065 1 693 200 200 HIS N N 113.588 0.032 1 694 201 201 ASP H H 7.542 0.003 1 695 201 201 ASP C C 175.787 0.019 1 696 201 201 ASP CA C 54.406 0.044 1 697 201 201 ASP CB C 41.051 0.029 1 698 201 201 ASP N N 119.769 0.047 1 699 202 202 ASP H H 8.214 0.002 1 700 202 202 ASP C C 176.815 0.024 1 701 202 202 ASP CA C 54.752 0.086 1 702 202 202 ASP CB C 43.547 0.046 1 703 202 202 ASP N N 120.816 0.064 1 704 203 203 THR H H 8.586 0.006 1 705 203 203 THR C C 177.048 0 1 706 203 203 THR CA C 60.916 0.004 1 707 203 203 THR CB C 67.516 0 1 708 203 203 THR N N 113.894 0.05 1 709 204 204 SER H H 9.318 0.003 1 710 204 204 SER CA C 63.474 0 1 711 204 204 SER N N 125.917 0.051 1 712 208 208 THR C C 178.021 0 1 713 208 208 THR CB C 66.343 0 1 714 209 209 GLU H H 7.594 0.007 1 715 209 209 GLU C C 177.86 0.027 1 716 209 209 GLU CA C 58.149 0.023 1 717 209 209 GLU CB C 32.261 0.004 1 718 209 209 GLU N N 118.739 0.049 1 719 210 210 GLN H H 7.377 0.002 1 720 210 210 GLN C C 176.209 0.004 1 721 210 210 GLN CA C 56.557 0.056 1 722 210 210 GLN CB C 33.489 0 1 723 210 210 GLN N N 118.154 0.04 1 724 211 211 ARG H H 8.384 0.002 1 725 211 211 ARG C C 173.739 0.015 1 726 211 211 ARG CA C 51.192 0.025 1 727 211 211 ARG CB C 22.268 0.068 1 728 211 211 ARG N N 123.172 0.049 1 729 212 212 VAL H H 7.916 0.003 1 730 212 212 VAL C C 179.053 0 1 731 212 212 VAL CA C 55.001 0 1 732 212 212 VAL CB C 31.288 0.008 1 733 212 212 VAL N N 116.676 0.05 1 734 213 213 PHE H H 7.574 0.003 1 735 213 213 PHE C C 177.649 0.019 1 736 213 213 PHE CA C 56.656 0.053 1 737 213 213 PHE CB C 37.281 0.024 1 738 213 213 PHE N N 119.959 0.011 1 739 214 214 LEU H H 7.833 0.003 1 740 214 214 LEU C C 180.229 0.052 1 741 214 214 LEU CA C 57.68 0.038 1 742 214 214 LEU CB C 42.437 0 1 743 214 214 LEU N N 118.849 0.052 1 744 215 215 LYS H H 8.705 0.004 1 745 215 215 LYS C C 177.656 0.027 1 746 215 215 LYS CA C 59.06 0.031 1 747 215 215 LYS CB C 32 0.049 1 748 215 215 LYS N N 122.635 0.064 1 749 216 216 ALA H H 7.494 0.002 1 750 216 216 ALA C C 177.894 0.038 1 751 216 216 ALA CA C 52.145 0.095 1 752 216 216 ALA CB C 18.671 0.078 1 753 216 216 ALA N N 117.725 0.074 1 754 217 217 GLY H H 8.137 0.003 1 755 217 217 GLY C C 175.534 0.006 1 756 217 217 GLY CA C 45.029 0.081 1 757 217 217 GLY N N 107.6 0.044 1 758 218 218 ASN H H 8.15 0.004 1 759 218 218 ASN C C 176.143 0.015 1 760 218 218 ASN CA C 50.671 0.048 1 761 218 218 ASN CB C 35.615 0.013 1 762 218 218 ASN N N 120.873 0.036 1 763 219 219 LEU H H 7.841 0.004 1 764 219 219 LEU C C 177.844 0.059 1 765 219 219 LEU CA C 57.462 0.082 1 766 219 219 LEU CB C 41.363 0.006 1 767 219 219 LEU N N 120.235 0.049 1 768 220 220 ASP H H 8.823 0.002 1 769 220 220 ASP C C 173.445 0 1 770 220 220 ASP CA C 54.333 0.037 1 771 220 220 ASP CB C 41.147 0.084 1 772 220 220 ASP N N 116.198 0.031 1 773 221 221 LEU H H 7.582 0.003 1 774 221 221 LEU C C 173.378 0 1 775 221 221 LEU CA C 54.228 0 1 776 221 221 LEU CB C 42.68 0.03 1 777 221 221 LEU N N 123.205 0.033 1 778 222 222 ASN H H 8.719 0.004 1 779 222 222 ASN C C 174.272 0 1 780 222 222 ASN CA C 49.872 0 1 781 222 222 ASN CB C 38.933 0 1 782 222 222 ASN N N 116.904 0.032 1 783 224 224 PRO C C 175.796 0 1 784 224 224 PRO CA C 61.976 0 1 785 224 224 PRO CB C 34.613 0 1 786 225 225 LEU H H 9.03 0.002 1 787 225 225 LEU C C 174.817 0.035 1 788 225 225 LEU CA C 53.39 0.036 1 789 225 225 LEU N N 123.824 0.037 1 790 226 226 LYS H H 8.556 0.002 1 791 226 226 LYS C C 175.257 0.002 1 792 226 226 LYS CA C 55.809 0.087 1 793 226 226 LYS CB C 34.712 0.051 1 794 226 226 LYS N N 122.249 0.061 1 795 227 227 TRP H H 8.681 0.003 1 796 227 227 TRP C C 172.381 0.03 1 797 227 227 TRP CA C 56.731 0.054 1 798 227 227 TRP CB C 32.325 0.036 1 799 227 227 TRP N N 125.253 0.012 1 800 228 228 LYS H H 7.769 0.005 1 801 228 228 LYS C C 178.286 0.082 1 802 228 228 LYS CA C 54.957 0.051 1 803 228 228 LYS N N 115.526 0.054 1 804 229 229 THR H H 8.386 0.005 1 805 229 229 THR C C 174.312 0 1 806 229 229 THR CA C 60.056 0.013 1 807 229 229 THR CB C 70.106 0.024 1 808 229 229 THR N N 111.673 0.029 1 809 230 230 TYR H H 8.892 0.001 1 810 230 230 TYR C C 175.378 0.006 1 811 230 230 TYR CA C 58.557 0 1 812 230 230 TYR CB C 35.448 0 1 813 230 230 TYR N N 121.869 0 1 814 231 231 GLY H H 8.276 0.007 1 815 231 231 GLY C C 173.276 0.012 1 816 231 231 GLY CA C 45.012 0.067 1 817 231 231 GLY N N 103.714 0.028 1 818 232 232 ASP H H 8.59 0.006 1 819 232 232 ASP C C 172.646 0 1 820 232 232 ASP CA C 51.608 0.034 1 821 232 232 ASP CB C 40.524 0 1 822 232 232 ASP N N 124.213 0.061 1 823 233 233 PRO C C 175.845 0 1 824 233 233 PRO CA C 61.59 0 1 825 233 233 PRO CB C 32.455 0 1 826 234 234 TYR H H 8.273 0.002 1 827 234 234 TYR C C 174.242 0.008 1 828 234 234 TYR CA C 57.455 0.034 1 829 234 234 TYR CB C 42.228 0.084 1 830 234 234 TYR N N 118.984 0.019 1 831 235 235 VAL H H 7.977 0.005 1 832 235 235 VAL C C 174.694 0.002 1 833 235 235 VAL CA C 59.876 0.059 1 834 235 235 VAL CB C 35.746 0.026 1 835 235 235 VAL N N 117.728 0.047 1 836 236 236 ILE H H 8.901 0.005 1 837 236 236 ILE C C 176.014 0 1 838 236 236 ILE CA C 61.789 0.026 1 839 236 236 ILE CB C 42.356 0.001 1 840 236 236 ILE N N 124.41 0.048 1 841 237 237 ASN H H 9.35 0.003 1 842 237 237 ASN C C 174.246 0.074 1 843 237 237 ASN CA C 55.275 0.062 1 844 237 237 ASN CB C 40.275 0.034 1 845 237 237 ASN N N 125.944 0.027 1 846 238 238 SER H H 7.588 0.003 1 847 238 238 SER C C 176.917 0 1 848 238 238 SER CA C 59.569 0 1 849 238 238 SER CB C 64.612 0 1 850 238 238 SER N N 116.715 0.074 1 stop_ save_