data_11466 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift of bryum coronatum chitinase E61A mutant ; _BMRB_accession_number 11466 _BMRB_flat_file_name bmr11466.str _Entry_type original _Submission_date 2011-12-19 _Accession_date 2011-12-20 _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 Nagata Takuya . . 2 Shinya Shoko . . 3 Ohnuma Takayuki . . 4 Taira Toki . . 5 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" 191 "13C chemical shifts" 576 "15N chemical shifts" 191 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-02 original author . stop_ _Original_release_date 2012-11-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chitin oligosaccharide binding to a family GH19 chitinase from moss, Bryum coronatumn' _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 Nagata Takuya . . 2 Shinya Shoko . . 3 Ohnuma Takayuki . . 4 Fukamizo Tamo . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _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_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bryum coronatum chitinase E61A mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bryum coronatum chitinase E61A mutant' $BcChi-A_E61A 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_BcChi-A_E61A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BcChi-A_E61A _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 205 _Mol_residue_sequence ; QSWTSFVTPAVFEGWFPNRN PFYTYDGLVSASNGYPEFGT TGSLDDQKRELAAFLGNINQ ASGGLQFIQEQNPQSDYCDT SSTQYPCAAGKQYYGRGPIQ LSWNYNYGEAGADLGLDLLN NPDLVAQDSTVAWRTALWFW MKRDCHGAITASPPSFSGTI RIINGGLECNQPAGSIGNMQ MENRVTYYTQFCQTLGVDPG TDLRC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 SER 3 3 TRP 4 4 THR 5 5 SER 6 6 PHE 7 7 VAL 8 8 THR 9 9 PRO 10 10 ALA 11 11 VAL 12 12 PHE 13 13 GLU 14 14 GLY 15 15 TRP 16 16 PHE 17 17 PRO 18 18 ASN 19 19 ARG 20 20 ASN 21 21 PRO 22 22 PHE 23 23 TYR 24 24 THR 25 25 TYR 26 26 ASP 27 27 GLY 28 28 LEU 29 29 VAL 30 30 SER 31 31 ALA 32 32 SER 33 33 ASN 34 34 GLY 35 35 TYR 36 36 PRO 37 37 GLU 38 38 PHE 39 39 GLY 40 40 THR 41 41 THR 42 42 GLY 43 43 SER 44 44 LEU 45 45 ASP 46 46 ASP 47 47 GLN 48 48 LYS 49 49 ARG 50 50 GLU 51 51 LEU 52 52 ALA 53 53 ALA 54 54 PHE 55 55 LEU 56 56 GLY 57 57 ASN 58 58 ILE 59 59 ASN 60 60 GLN 61 61 ALA 62 62 SER 63 63 GLY 64 64 GLY 65 65 LEU 66 66 GLN 67 67 PHE 68 68 ILE 69 69 GLN 70 70 GLU 71 71 GLN 72 72 ASN 73 73 PRO 74 74 GLN 75 75 SER 76 76 ASP 77 77 TYR 78 78 CYS 79 79 ASP 80 80 THR 81 81 SER 82 82 SER 83 83 THR 84 84 GLN 85 85 TYR 86 86 PRO 87 87 CYS 88 88 ALA 89 89 ALA 90 90 GLY 91 91 LYS 92 92 GLN 93 93 TYR 94 94 TYR 95 95 GLY 96 96 ARG 97 97 GLY 98 98 PRO 99 99 ILE 100 100 GLN 101 101 LEU 102 102 SER 103 103 TRP 104 104 ASN 105 105 TYR 106 106 ASN 107 107 TYR 108 108 GLY 109 109 GLU 110 110 ALA 111 111 GLY 112 112 ALA 113 113 ASP 114 114 LEU 115 115 GLY 116 116 LEU 117 117 ASP 118 118 LEU 119 119 LEU 120 120 ASN 121 121 ASN 122 122 PRO 123 123 ASP 124 124 LEU 125 125 VAL 126 126 ALA 127 127 GLN 128 128 ASP 129 129 SER 130 130 THR 131 131 VAL 132 132 ALA 133 133 TRP 134 134 ARG 135 135 THR 136 136 ALA 137 137 LEU 138 138 TRP 139 139 PHE 140 140 TRP 141 141 MET 142 142 LYS 143 143 ARG 144 144 ASP 145 145 CYS 146 146 HIS 147 147 GLY 148 148 ALA 149 149 ILE 150 150 THR 151 151 ALA 152 152 SER 153 153 PRO 154 154 PRO 155 155 SER 156 156 PHE 157 157 SER 158 158 GLY 159 159 THR 160 160 ILE 161 161 ARG 162 162 ILE 163 163 ILE 164 164 ASN 165 165 GLY 166 166 GLY 167 167 LEU 168 168 GLU 169 169 CYS 170 170 ASN 171 171 GLN 172 172 PRO 173 173 ALA 174 174 GLY 175 175 SER 176 176 ILE 177 177 GLY 178 178 ASN 179 179 MET 180 180 GLN 181 181 MET 182 182 GLU 183 183 ASN 184 184 ARG 185 185 VAL 186 186 THR 187 187 TYR 188 188 TYR 189 189 THR 190 190 GLN 191 191 PHE 192 192 CYS 193 193 GLN 194 194 THR 195 195 LEU 196 196 GLY 197 197 VAL 198 198 ASP 199 199 PRO 200 200 GLY 201 201 THR 202 202 ASP 203 203 LEU 204 204 ARG 205 205 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-04-10 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 11441 "Bryum coronatum chitinase" 100.00 205 99.51 99.51 1.16e-148 PDB 3WH1 "Crystal Structure Of A Family Gh19 Chitinase From Bryum Coronatum In Complex With (glcnac)4 At 1.0 A Resolution" 100.00 206 100.00 100.00 2.09e-149 PDB 4IJ4 "Crystal Structure Of A Family Gh19 Chitinase From Bryum Coronatum In Complex With (glcnac)4" 99.51 205 98.53 98.53 2.80e-145 DBJ BAF99002 "chitinase A [Bryum coronatum]" 100.00 228 99.51 99.51 9.14e-150 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BcChi-A_E61A 'Bryum coronatum' 216087 Eukaryota Viridiplantae Bryum coronatum 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 $BcChi-A_E61A 'recombinant technology' E.coli Escherichia coli . pET-22b 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 $BcChi-A_E61A 0.4 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 50 mM 'natural abundance' H2O 90 % . D2O 10 % . 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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 5.0 . pH 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 CBCA(CO)NH' '3D HNCACB' 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 'Bryum coronatum chitinase E61A 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 1 GLN H H 8.874 0.004 1 2 1 1 GLN C C 176.234 0.008 1 3 1 1 GLN CA C 55.216 0.058 1 4 1 1 GLN CB C 30.246 0.041 1 5 1 1 GLN N N 122.922 0.047 1 6 2 2 SER H H 8.646 0.003 1 7 2 2 SER C C 176.141 0 1 8 2 2 SER CA C 58.99 0.067 1 9 2 2 SER CB C 62.795 0.038 1 10 2 2 SER N N 116.677 0.047 1 11 3 3 TRP H H 7.05 0.005 1 12 3 3 TRP C C 177.586 0.008 1 13 3 3 TRP CA C 56.928 0.029 1 14 3 3 TRP CB C 27.762 0.061 1 15 3 3 TRP N N 123.158 0.061 1 16 4 4 THR H H 6.722 0.005 1 17 4 4 THR C C 174.542 0.009 1 18 4 4 THR CA C 62.638 0.016 1 19 4 4 THR CB C 68.542 0.065 1 20 4 4 THR N N 114.166 0.075 1 21 5 5 SER H H 7.246 0.005 1 22 5 5 SER C C 174.599 0.007 1 23 5 5 SER CA C 60.2 0.016 1 24 5 5 SER CB C 63.426 0.039 1 25 5 5 SER N N 114.342 0.062 1 26 6 6 PHE H H 6.773 0.006 1 27 6 6 PHE C C 176.197 0.006 1 28 6 6 PHE CA C 56.791 0.05 1 29 6 6 PHE CB C 39.544 0.065 1 30 6 6 PHE N N 114.417 0.046 1 31 7 7 VAL H H 7.859 0.008 1 32 7 7 VAL C C 173.619 0.006 1 33 7 7 VAL CA C 62.905 0.079 1 34 7 7 VAL CB C 29.469 0.021 1 35 7 7 VAL N N 125.398 0.066 1 36 8 8 THR H H 6.22 0.009 1 37 8 8 THR CA C 59.548 0 1 38 8 8 THR CB C 67.993 0 1 39 8 8 THR N N 114.84 0.065 1 40 9 9 PRO C C 177.934 0.009 1 41 9 9 PRO CA C 65.757 0 1 42 9 9 PRO CB C 30.395 0 1 43 10 10 ALA H H 7.477 0.005 1 44 10 10 ALA C C 181.054 0.004 1 45 10 10 ALA CA C 54.796 0.079 1 46 10 10 ALA CB C 18.231 0.011 1 47 10 10 ALA N N 116.345 0.041 1 48 11 11 VAL H H 7.201 0.005 1 49 11 11 VAL C C 177.254 0.01 1 50 11 11 VAL CA C 65.237 0.06 1 51 11 11 VAL CB C 31.441 0.023 1 52 11 11 VAL N N 121.15 0.052 1 53 12 12 PHE H H 7.856 0.005 1 54 12 12 PHE C C 176.256 0.024 1 55 12 12 PHE CA C 62.196 0.024 1 56 12 12 PHE CB C 40.593 0.089 1 57 12 12 PHE N N 119.061 0.065 1 58 13 13 GLU H H 8.524 0.006 1 59 13 13 GLU C C 178.754 0.046 1 60 13 13 GLU CA C 58.814 0.006 1 61 13 13 GLU CB C 28.822 0 1 62 13 13 GLU N N 116.976 0.099 1 63 14 14 GLY H H 7.484 0.005 1 64 14 14 GLY C C 176.368 0.006 1 65 14 14 GLY CA C 46.023 0.027 1 66 14 14 GLY N N 103.985 0.086 1 67 15 15 TRP H H 7.545 0.007 1 68 15 15 TRP C C 176.553 0.008 1 69 15 15 TRP CA C 55.721 0.024 1 70 15 15 TRP CB C 30.192 0.057 1 71 15 15 TRP N N 121.047 0.071 1 72 16 16 PHE H H 7.396 0.004 1 73 16 16 PHE CA C 55.476 0 1 74 16 16 PHE CB C 39.554 0 1 75 16 16 PHE N N 114.547 0.079 1 76 17 17 PRO CA C 64.944 0 1 77 17 17 PRO CB C 31.793 0 1 78 18 18 ASN H H 8.486 0.003 1 79 18 18 ASN C C 173.973 0 1 80 18 18 ASN CA C 52.065 0.007 1 81 18 18 ASN CB C 38.891 0.001 1 82 18 18 ASN N N 117.23 0.036 1 83 19 19 ARG H H 6.804 0.005 1 84 19 19 ARG C C 175.172 0.034 1 85 19 19 ARG CA C 54.882 0.09 1 86 19 19 ARG CB C 31.252 0.03 1 87 19 19 ARG N N 116.12 0.059 1 88 20 20 ASN H H 8.807 0.005 1 89 20 20 ASN CA C 52.075 0 1 90 20 20 ASN CB C 39.645 0 1 91 20 20 ASN N N 124.717 0.046 1 92 21 21 PRO CA C 64.262 0 1 93 21 21 PRO CB C 31.69 0 1 94 22 22 PHE H H 8.573 0.006 1 95 22 22 PHE C C 176.056 0.012 1 96 22 22 PHE CA C 60.731 0.049 1 97 22 22 PHE CB C 42.235 0.001 1 98 22 22 PHE N N 119.564 0.011 1 99 23 23 TYR H H 8.232 0.002 1 100 23 23 TYR C C 174.97 0.006 1 101 23 23 TYR CA C 58.21 0.065 1 102 23 23 TYR CB C 39.957 0.022 1 103 23 23 TYR N N 113.88 0.078 1 104 24 24 THR H H 8.934 0.004 1 105 24 24 THR C C 174.165 0.006 1 106 24 24 THR CA C 58.123 0.003 1 107 24 24 THR CB C 71.961 0.063 1 108 24 24 THR N N 113.07 0.096 1 109 25 25 TYR H H 9.053 0.006 1 110 25 25 TYR C C 176.586 0.011 1 111 25 25 TYR CA C 60.816 0.018 1 112 25 25 TYR CB C 38.191 0.005 1 113 25 25 TYR N N 124.274 0.036 1 114 26 26 ASP H H 8.381 0.004 1 115 26 26 ASP C C 178.633 0.019 1 116 26 26 ASP CA C 56.78 0.055 1 117 26 26 ASP CB C 40.048 0.062 1 118 26 26 ASP N N 115.513 0.061 1 119 27 27 GLY H H 7.884 0.005 1 120 27 27 GLY C C 174.738 0.027 1 121 27 27 GLY CA C 46.852 0.002 1 122 27 27 GLY N N 108.511 0.078 1 123 28 28 LEU H H 6.324 0.006 1 124 28 28 LEU C C 178.116 0.011 1 125 28 28 LEU CA C 57.49 0.04 1 126 28 28 LEU CB C 38.319 0.034 1 127 28 28 LEU N N 124.776 0.073 1 128 29 29 VAL H H 7.739 0.005 1 129 29 29 VAL C C 179.769 0.029 1 130 29 29 VAL CA C 66.914 0.04 1 131 29 29 VAL CB C 31.31 0 1 132 29 29 VAL N N 119.405 0.08 1 133 30 30 SER H H 8.231 0.005 1 134 30 30 SER C C 177.946 0.004 1 135 30 30 SER CA C 61.215 0.018 1 136 30 30 SER CB C 62.86 0.047 1 137 30 30 SER N N 114.332 0.075 1 138 31 31 ALA H H 8.331 0.006 1 139 31 31 ALA C C 180.319 0.01 1 140 31 31 ALA CA C 54.864 0.005 1 141 31 31 ALA CB C 20.138 0.042 1 142 31 31 ALA N N 122.778 0.061 1 143 32 32 SER H H 8.424 0.004 1 144 32 32 SER CA C 62.118 0.028 1 145 32 32 SER N N 114.592 0.047 1 146 33 33 ASN H H 7.538 0.004 1 147 33 33 ASN C C 176.858 0.007 1 148 33 33 ASN CA C 55.273 0.025 1 149 33 33 ASN CB C 37.99 0.022 1 150 33 33 ASN N N 121.088 0.059 1 151 34 34 GLY H H 7.517 0.005 1 152 34 34 GLY C C 172.538 0.011 1 153 34 34 GLY CA C 44.963 0.036 1 154 34 34 GLY N N 103.427 0.051 1 155 35 35 TYR H H 7.494 0.005 1 156 35 35 TYR C C 173.259 0 1 157 35 35 TYR CA C 55.841 0 1 158 35 35 TYR CB C 40.126 0 1 159 35 35 TYR N N 117.702 0.048 1 160 36 36 PRO C C 177.39 0.002 1 161 36 36 PRO CA C 65.007 0 1 162 36 36 PRO CB C 31.781 0 1 163 37 37 GLU H H 9.061 0.007 1 164 37 37 GLU C C 179.016 0.009 1 165 37 37 GLU CA C 57.676 0.078 1 166 37 37 GLU CB C 28.884 0.072 1 167 37 37 GLU N N 114.129 0.07 1 168 38 38 PHE H H 8.384 0.005 1 169 38 38 PHE C C 175.576 0.008 1 170 38 38 PHE CA C 59.348 0.048 1 171 38 38 PHE CB C 37.311 0.058 1 172 38 38 PHE N N 123.684 0.081 1 173 39 39 GLY H H 8.462 0.007 1 174 39 39 GLY C C 172.882 0.023 1 175 39 39 GLY CA C 46.815 0.044 1 176 39 39 GLY N N 117.161 0.046 1 177 40 40 THR H H 7.172 0.005 1 178 40 40 THR C C 174.298 0.002 1 179 40 40 THR CA C 61.159 0.039 1 180 40 40 THR CB C 69.81 0.009 1 181 40 40 THR N N 106.179 0.058 1 182 41 41 THR H H 9.16 0.007 1 183 41 41 THR C C 173.077 0.011 1 184 41 41 THR CA C 63.358 0.009 1 185 41 41 THR CB C 70.764 0.002 1 186 41 41 THR N N 122.35 0.055 1 187 42 42 GLY H H 8.473 0.004 1 188 42 42 GLY C C 175.69 0.005 1 189 42 42 GLY CA C 44.027 0.019 1 190 42 42 GLY N N 112.397 0.056 1 191 43 43 SER H H 9.405 0.006 1 192 43 43 SER C C 174.657 0.006 1 193 43 43 SER CA C 57.514 0.058 1 194 43 43 SER CB C 65.636 0 1 195 43 43 SER N N 118.86 0.041 1 196 44 44 LEU H H 8.727 0.006 1 197 44 44 LEU C C 178.096 0.016 1 198 44 44 LEU CA C 57.953 0.01 1 199 44 44 LEU CB C 41.12 0.091 1 200 44 44 LEU N N 121.885 0.064 1 201 45 45 ASP H H 7.732 0.004 1 202 45 45 ASP C C 177.629 0.019 1 203 45 45 ASP CA C 57.285 0.051 1 204 45 45 ASP CB C 39.977 0.089 1 205 45 45 ASP N N 116.218 0.046 1 206 46 46 ASP H H 7.422 0.004 1 207 46 46 ASP C C 177.602 0.001 1 208 46 46 ASP CA C 57.047 0.007 1 209 46 46 ASP CB C 40.947 0.006 1 210 46 46 ASP N N 120.238 0.053 1 211 47 47 GLN H H 8.01 0.004 1 212 47 47 GLN C C 178.713 0.01 1 213 47 47 GLN CA C 58.477 0.03 1 214 47 47 GLN CB C 28.731 0.093 1 215 47 47 GLN N N 120.443 0.036 1 216 48 48 LYS H H 7.86 0.005 1 217 48 48 LYS C C 178.399 0.016 1 218 48 48 LYS CA C 59.382 0.018 1 219 48 48 LYS CB C 34.052 0.011 1 220 48 48 LYS N N 117.431 0.063 1 221 49 49 ARG H H 8.486 0.004 1 222 49 49 ARG C C 179.48 0.014 1 223 49 49 ARG CA C 61.339 0.054 1 224 49 49 ARG CB C 32.067 0.03 1 225 49 49 ARG N N 117.583 0.071 1 226 50 50 GLU H H 8.785 0.006 1 227 50 50 GLU C C 177.593 0.004 1 228 50 50 GLU CA C 61.41 0.006 1 229 50 50 GLU CB C 26.882 0.011 1 230 50 50 GLU N N 118.311 0.064 1 231 51 51 LEU H H 7.712 0.007 1 232 51 51 LEU C C 179.681 0.001 1 233 51 51 LEU CA C 55.06 0.02 1 234 51 51 LEU CB C 40.45 0.036 1 235 51 51 LEU N N 123.029 0.089 1 236 52 52 ALA H H 8.675 0.004 1 237 52 52 ALA C C 180.319 0.001 1 238 52 52 ALA CA C 55.721 0.098 1 239 52 52 ALA CB C 20.118 0.041 1 240 52 52 ALA N N 120.406 0.055 1 241 53 53 ALA H H 9.658 0.006 1 242 53 53 ALA C C 180.173 0.003 1 243 53 53 ALA CA C 55.379 0.086 1 244 53 53 ALA CB C 19.509 0.002 1 245 53 53 ALA N N 121.217 0.044 1 246 54 54 PHE H H 9.088 0.005 1 247 54 54 PHE C C 176.73 0.026 1 248 54 54 PHE CA C 60.522 0.011 1 249 54 54 PHE CB C 39.555 0.084 1 250 54 54 PHE N N 123.895 0.071 1 251 55 55 LEU H H 8.774 0.006 1 252 55 55 LEU C C 179.632 0.003 1 253 55 55 LEU CA C 57.622 0.086 1 254 55 55 LEU CB C 39.432 0 1 255 55 55 LEU N N 116.897 0.078 1 256 56 56 GLY H H 9.247 0.006 1 257 56 56 GLY C C 175.017 0.011 1 258 56 56 GLY CA C 47.75 4.482 1 259 56 56 GLY N N 113.068 0.052 1 260 57 57 ASN H H 7.83 0.005 1 261 57 57 ASN C C 178.818 0 1 262 57 57 ASN CA C 58.051 0 1 263 57 57 ASN CB C 39.213 0 1 264 57 57 ASN N N 119.173 0.089 1 265 58 58 ILE H H 8.324 0.004 1 266 58 58 ILE C C 179.349 0.012 1 267 58 58 ILE CA C 63.278 0.025 1 268 58 58 ILE CB C 35.868 0.009 1 269 58 58 ILE N N 122.212 0.054 1 270 59 59 ASN H H 8.999 0.006 1 271 59 59 ASN C C 176.642 0.004 1 272 59 59 ASN CA C 57.407 0.036 1 273 59 59 ASN CB C 37.477 0.028 1 274 59 59 ASN N N 123.392 0.055 1 275 60 60 GLN H H 7.073 0.004 1 276 60 60 GLN CB C 27.751 0 1 277 60 60 GLN N N 115.762 0.05 1 278 61 61 ALA C C 177.863 0 1 279 61 61 ALA CA C 54.928 0 1 280 61 61 ALA CB C 19.271 0 1 281 62 62 SER H H 8.184 0.005 1 282 62 62 SER C C 175.173 0.007 1 283 62 62 SER CA C 57.752 0.086 1 284 62 62 SER CB C 65.78 0.087 1 285 62 62 SER N N 105.984 0.056 1 286 63 63 GLY H H 7.411 0.004 1 287 63 63 GLY C C 177.19 0.011 1 288 63 63 GLY CA C 47.942 0.008 1 289 63 63 GLY N N 115.05 0.076 1 290 64 64 GLY H H 8.756 0.005 1 291 64 64 GLY C C 175.358 0 1 292 64 64 GLY CA C 46.943 0.093 1 293 64 64 GLY N N 107.616 0.053 1 294 65 65 LEU H H 7.968 0.004 1 295 65 65 LEU C C 175.377 0 1 296 65 65 LEU CA C 55.152 0.017 1 297 65 65 LEU CB C 37.646 0.017 1 298 65 65 LEU N N 111.253 0.037 1 299 66 66 GLN H H 7.356 0.006 1 300 66 66 GLN C C 176.261 0.001 1 301 66 66 GLN CA C 57.967 0.036 1 302 66 66 GLN CB C 30.552 0.034 1 303 66 66 GLN N N 115.366 0.089 1 304 67 67 PHE H H 8.005 0.004 1 305 67 67 PHE C C 174.994 0 1 306 67 67 PHE CB C 39.324 0.023 1 307 67 67 PHE N N 118.126 0.064 1 308 68 68 ILE H H 8.787 0.005 1 309 68 68 ILE C C 174.588 0.003 1 310 68 68 ILE CA C 63.63 0.098 1 311 68 68 ILE CB C 39.078 0.055 1 312 68 68 ILE N N 127.486 0.088 1 313 69 69 GLN H H 7.254 0.004 1 314 69 69 GLN C C 173.265 0.007 1 315 69 69 GLN CA C 53.326 0.007 1 316 69 69 GLN CB C 32.41 0.005 1 317 69 69 GLN N N 112.155 0.063 1 318 70 70 GLU H H 8.219 0.004 1 319 70 70 GLU C C 174.833 0.008 1 320 70 70 GLU CA C 57.112 0 1 321 70 70 GLU CB C 30.672 0.057 1 322 70 70 GLU N N 123.736 0.074 1 323 71 71 GLN H H 8.399 0.003 1 324 71 71 GLN C C 175.519 0.016 1 325 71 71 GLN CA C 55.635 0.029 1 326 71 71 GLN CB C 29.382 0.017 1 327 71 71 GLN N N 124.817 0.092 1 328 72 72 ASN H H 8.821 0.004 1 329 72 72 ASN C C 171.77 0 1 330 72 72 ASN CA C 52.499 0 1 331 72 72 ASN CB C 38.502 0 1 332 72 72 ASN N N 117.632 0.043 1 333 73 73 PRO C C 178.388 0 1 334 73 73 PRO CA C 63.226 0 1 335 73 73 PRO CB C 31.944 0 1 336 74 74 GLN H H 8.959 0.005 1 337 74 74 GLN C C 174.526 0.006 1 338 74 74 GLN CA C 54.912 0.041 1 339 74 74 GLN CB C 29.817 0.004 1 340 74 74 GLN N N 120.303 0.048 1 341 75 75 SER H H 7.239 0.004 1 342 75 75 SER C C 172.393 0.023 1 343 75 75 SER CA C 55.815 0.061 1 344 75 75 SER CB C 64.063 0.032 1 345 75 75 SER N N 111.527 0.034 1 346 76 76 ASP H H 8.24 0.003 1 347 76 76 ASP C C 176.333 0.067 1 348 76 76 ASP CA C 54.521 0.031 1 349 76 76 ASP CB C 40.315 0 1 350 76 76 ASP N N 118.826 0.069 1 351 77 77 TYR H H 8.535 0.007 1 352 77 77 TYR C C 172.384 0.003 1 353 77 77 TYR CA C 58.771 0.033 1 354 77 77 TYR CB C 35.814 0.026 1 355 77 77 TYR N N 117.405 0.071 1 356 78 78 CYS H H 8.062 0.006 1 357 78 78 CYS C C 174.376 0.005 1 358 78 78 CYS CA C 54.662 0.015 1 359 78 78 CYS CB C 42.324 0.043 1 360 78 78 CYS N N 115.283 0.088 1 361 79 79 ASP H H 9.779 0.008 1 362 79 79 ASP C C 178.047 0.02 1 363 79 79 ASP CA C 52.646 0.02 1 364 79 79 ASP CB C 40.902 0.081 1 365 79 79 ASP N N 129.656 0.077 1 366 80 80 THR H H 8.757 0.005 1 367 80 80 THR C C 175.459 0.003 1 368 80 80 THR CA C 63.331 0.047 1 369 80 80 THR CB C 68.637 0.016 1 370 80 80 THR N N 118.628 0.074 1 371 81 81 SER H H 8.695 0.005 1 372 81 81 SER C C 174.936 0.008 1 373 81 81 SER CA C 59.818 0.018 1 374 81 81 SER CB C 63.452 0.027 1 375 81 81 SER N N 117.954 0.045 1 376 82 82 SER H H 7.052 0.004 1 377 82 82 SER C C 175.69 0.007 1 378 82 82 SER CA C 57.294 0.078 1 379 82 82 SER CB C 62.771 0.019 1 380 82 82 SER N N 115.919 0.044 1 381 83 83 THR H H 8.086 0.004 1 382 83 83 THR C C 175.686 0.001 1 383 83 83 THR CA C 63.27 0.052 1 384 83 83 THR CB C 68.555 0.055 1 385 83 83 THR N N 118.86 0.052 1 386 84 84 GLN H H 8.309 0.004 1 387 84 84 GLN C C 175.153 0.007 1 388 84 84 GLN CA C 57.248 0.032 1 389 84 84 GLN CB C 28.706 0.014 1 390 84 84 GLN N N 120.694 0.049 1 391 85 85 TYR H H 7.294 0.004 1 392 85 85 TYR C C 170.552 0 1 393 85 85 TYR CA C 53.383 0 1 394 85 85 TYR CB C 38.287 0 1 395 85 85 TYR N N 116.207 0.062 1 396 86 86 PRO C C 176.354 0.012 1 397 86 86 PRO CA C 62.57 0 1 398 86 86 PRO CB C 31.399 0 1 399 87 87 CYS H H 8.302 0.011 1 400 87 87 CYS C C 174.1 0.008 1 401 87 87 CYS CA C 55.127 0.018 1 402 87 87 CYS CB C 41.621 0.012 1 403 87 87 CYS N N 119.35 0.085 1 404 88 88 ALA H H 8.329 0.005 1 405 88 88 ALA C C 177.8 0.005 1 406 88 88 ALA CA C 51.519 0.061 1 407 88 88 ALA CB C 19.351 0.012 1 408 88 88 ALA N N 128.373 0.064 1 409 89 89 ALA H H 8.706 0.004 1 410 89 89 ALA C C 179.197 0.014 1 411 89 89 ALA CA C 53.562 0.046 1 412 89 89 ALA CB C 17.76 0.064 1 413 89 89 ALA N N 127.852 0.05 1 414 90 90 GLY H H 8.973 0.004 1 415 90 90 GLY C C 173.806 0.006 1 416 90 90 GLY CA C 45.655 0.014 1 417 90 90 GLY N N 111.08 0.056 1 418 91 91 LYS H H 7.383 0.005 1 419 91 91 LYS C C 175.883 0.007 1 420 91 91 LYS CA C 52.362 0.088 1 421 91 91 LYS CB C 32.268 0.021 1 422 91 91 LYS N N 116.902 0.045 1 423 92 92 GLN H H 8.182 0.006 1 424 92 92 GLN C C 175.591 0.005 1 425 92 92 GLN CA C 53.816 0.03 1 426 92 92 GLN CB C 34.082 0.023 1 427 92 92 GLN N N 115.789 0.055 1 428 93 93 TYR H H 8.617 0.007 1 429 93 93 TYR C C 173.276 0 1 430 93 93 TYR CA C 57.221 0 1 431 93 93 TYR CB C 35.631 0 1 432 93 93 TYR N N 123.893 0.059 1 433 94 94 TYR C C 172.988 0.021 1 434 94 94 TYR CA C 54.654 0 1 435 94 94 TYR CB C 38.189 0 1 436 95 95 GLY H H 8.608 0.006 1 437 95 95 GLY C C 174.96 0.06 1 438 95 95 GLY CA C 47.236 0.087 1 439 95 95 GLY N N 104.473 0.082 1 440 96 96 ARG H H 7.848 0.01 1 441 96 96 ARG C C 177.599 0.034 1 442 96 96 ARG CA C 55.108 0 1 443 96 96 ARG CB C 37.173 0.027 1 444 96 96 ARG N N 119.564 0.043 1 445 97 97 GLY H H 9.012 0.01 1 446 97 97 GLY C C 172.542 0 1 447 97 97 GLY CA C 45.587 0 1 448 97 97 GLY N N 108.034 0.064 1 449 98 98 PRO C C 174.277 0 1 450 98 98 PRO CA C 65.119 0 1 451 98 98 PRO CB C 31.255 0 1 452 99 99 ILE H H 7.438 0.006 1 453 99 99 ILE C C 175.229 0 1 454 99 99 ILE CA C 57.897 0.027 1 455 99 99 ILE CB C 41.038 0.014 1 456 99 99 ILE N N 108.658 0.048 1 457 100 100 GLN H H 7.755 0.003 1 458 100 100 GLN C C 174.491 0 1 459 100 100 GLN CA C 56.203 0.002 1 460 100 100 GLN CB C 25.229 0.083 1 461 100 100 GLN N N 117.874 0.057 1 462 101 101 LEU H H 6.947 0.005 1 463 101 101 LEU C C 175.311 0.005 1 464 101 101 LEU CA C 56.794 0.054 1 465 101 101 LEU CB C 42.744 0.025 1 466 101 101 LEU N N 122.397 0.055 1 467 102 102 SER H H 8.674 0.003 1 468 102 102 SER C C 173.329 0.005 1 469 102 102 SER CA C 58.123 0.093 1 470 102 102 SER CB C 66.952 0.012 1 471 102 102 SER N N 121.032 0.054 1 472 103 103 TRP H H 8.55 0.006 1 473 103 103 TRP C C 178.142 0.012 1 474 103 103 TRP CA C 60.932 0.041 1 475 103 103 TRP CB C 26.594 0.099 1 476 103 103 TRP N N 108.709 0.052 1 477 104 104 ASN H H 9.155 0.006 1 478 104 104 ASN C C 175.562 0.002 1 479 104 104 ASN CA C 57.495 0.06 1 480 104 104 ASN CB C 36.595 0.095 1 481 104 104 ASN N N 121.888 0.067 1 482 105 105 TYR H H 6.57 0.005 1 483 105 105 TYR C C 177.066 0.002 1 484 105 105 TYR CA C 57.363 0 1 485 105 105 TYR CB C 36.79 0 1 486 105 105 TYR N N 110.911 0.049 1 487 106 106 ASN H H 6.687 0.005 1 488 106 106 ASN C C 176.384 0.004 1 489 106 106 ASN CA C 55.32 0.032 1 490 106 106 ASN CB C 37.175 0.038 1 491 106 106 ASN N N 122.508 0.037 1 492 107 107 TYR H H 7.858 0.007 1 493 107 107 TYR C C 178.412 0.009 1 494 107 107 TYR CA C 62.888 0.039 1 495 107 107 TYR CB C 37.243 0.051 1 496 107 107 TYR N N 118.388 0.082 1 497 108 108 GLY H H 8.446 0.007 1 498 108 108 GLY C C 174.624 0.007 1 499 108 108 GLY CA C 47.458 0.017 1 500 108 108 GLY N N 104.013 0.058 1 501 109 109 GLU H H 6.68 0.003 1 502 109 109 GLU C C 177.114 0.019 1 503 109 109 GLU CA C 59.515 0.028 1 504 109 109 GLU CB C 29.37 0 1 505 109 109 GLU N N 125.345 0.075 1 506 110 110 ALA H H 7.492 0.006 1 507 110 110 ALA C C 179.575 0.01 1 508 110 110 ALA CA C 54.293 0.097 1 509 110 110 ALA CB C 16.083 0.043 1 510 110 110 ALA N N 119.886 0.053 1 511 111 111 GLY H H 8.135 0.005 1 512 111 111 GLY C C 176.211 0.001 1 513 111 111 GLY CA C 48.131 0.01 1 514 111 111 GLY N N 104.39 0.052 1 515 112 112 ALA H H 7.729 0.005 1 516 112 112 ALA C C 180.412 0.008 1 517 112 112 ALA CA C 55.095 0.008 1 518 112 112 ALA CB C 17.93 0.012 1 519 112 112 ALA N N 124.225 0.059 1 520 113 113 ASP H H 7.815 0.005 1 521 113 113 ASP C C 178.575 0.015 1 522 113 113 ASP CA C 56.848 0.045 1 523 113 113 ASP CB C 40.368 0.019 1 524 113 113 ASP N N 118.557 0.056 1 525 114 114 LEU H H 8.589 0.005 1 526 114 114 LEU C C 177.119 0.007 1 527 114 114 LEU CA C 55.045 0.031 1 528 114 114 LEU CB C 43.118 0.057 1 529 114 114 LEU N N 118.011 0.076 1 530 115 115 GLY H H 7.882 0.006 1 531 115 115 GLY C C 174.356 0.035 1 532 115 115 GLY CA C 46.546 0.037 1 533 115 115 GLY N N 109.704 0.055 1 534 116 116 LEU H H 8.385 0.005 1 535 116 116 LEU C C 176.692 0.026 1 536 116 116 LEU CA C 52.545 0.077 1 537 116 116 LEU CB C 48.492 0.01 1 538 116 116 LEU N N 118.539 0.065 1 539 117 117 ASP H H 8.855 0.004 1 540 117 117 ASP C C 176.743 0 1 541 117 117 ASP CA C 52.264 0.03 1 542 117 117 ASP CB C 38.618 0.027 1 543 117 117 ASP N N 123.464 0.05 1 544 118 118 LEU H H 7.54 0.005 1 545 118 118 LEU C C 176.863 0 1 546 118 118 LEU CA C 55.271 0.008 1 547 118 118 LEU CB C 41.62 0.015 1 548 118 118 LEU N N 119.435 0.074 1 549 119 119 LEU H H 8.352 0.006 1 550 119 119 LEU C C 178.682 0.003 1 551 119 119 LEU CA C 57.109 0.091 1 552 119 119 LEU CB C 42.294 0.024 1 553 119 119 LEU N N 117.082 0.057 1 554 120 120 ASN H H 7.568 0.005 1 555 120 120 ASN C C 174.72 0.006 1 556 120 120 ASN CA C 53.964 0.032 1 557 120 120 ASN CB C 38.603 0.017 1 558 120 120 ASN N N 113.58 0.097 1 559 121 121 ASN H H 7.402 0.006 1 560 121 121 ASN CA C 50.306 0 1 561 121 121 ASN CB C 37.868 0 1 562 121 121 ASN N N 114.592 0.066 1 563 122 122 PRO C C 177.271 0.012 1 564 122 122 PRO CA C 65.129 0 1 565 122 122 PRO CB C 32.038 0 1 566 123 123 ASP H H 7.24 0.005 1 567 123 123 ASP CA C 56.902 0.035 1 568 123 123 ASP CB C 41.156 0.006 1 569 123 123 ASP N N 114.064 0.091 1 570 124 124 LEU H H 7.457 0.012 1 571 124 124 LEU C C 178.179 0 1 572 124 124 LEU CA C 57.936 0.027 1 573 124 124 LEU CB C 42.753 0.009 1 574 124 124 LEU N N 120.424 0.055 1 575 125 125 VAL H H 7.293 0.007 1 576 125 125 VAL C C 172.871 0.02 1 577 125 125 VAL CA C 65.746 0.087 1 578 125 125 VAL CB C 31.737 0.077 1 579 125 125 VAL N N 113.362 0.059 1 580 126 126 ALA H H 6.93 0.007 1 581 126 126 ALA C C 175.659 0.038 1 582 126 126 ALA CA C 50.953 0.022 1 583 126 126 ALA CB C 20.431 0.026 1 584 126 126 ALA N N 112.973 0.062 1 585 127 127 GLN H H 7.273 0.004 1 586 127 127 GLN C C 176.038 0.013 1 587 127 127 GLN CA C 55.945 0.092 1 588 127 127 GLN CB C 30.501 0.078 1 589 127 127 GLN N N 114.054 0.096 1 590 128 128 ASP H H 7.691 0.005 1 591 128 128 ASP C C 175.549 0.022 1 592 128 128 ASP CA C 52.56 0.017 1 593 128 128 ASP CB C 43.248 0.011 1 594 128 128 ASP N N 120.568 0.063 1 595 129 129 SER H H 8.917 0.004 1 596 129 129 SER C C 176.205 0.011 1 597 129 129 SER CA C 60.671 0.045 1 598 129 129 SER CB C 62.221 0.005 1 599 129 129 SER N N 121.97 0.09 1 600 130 130 THR H H 8.258 0.006 1 601 130 130 THR C C 177.211 0.001 1 602 130 130 THR CA C 67.343 0.016 1 603 130 130 THR N N 119.747 0.043 1 604 131 131 VAL H H 7.981 0.006 1 605 131 131 VAL C C 177.963 0.002 1 606 131 131 VAL CA C 67.612 0.076 1 607 131 131 VAL CB C 30.651 0.027 1 608 131 131 VAL N N 124.508 0.046 1 609 132 132 ALA H H 8.703 0.005 1 610 132 132 ALA C C 181.836 0.021 1 611 132 132 ALA CA C 56.842 0.053 1 612 132 132 ALA CB C 17.835 0.049 1 613 132 132 ALA N N 121.899 0.05 1 614 133 133 TRP H H 8.634 0.005 1 615 133 133 TRP C C 179.1 0.027 1 616 133 133 TRP CA C 61.054 0.021 1 617 133 133 TRP CB C 31.083 0.098 1 618 133 133 TRP N N 118.857 0.058 1 619 134 134 ARG H H 8.898 0.005 1 620 134 134 ARG C C 179.065 0.017 1 621 134 134 ARG CA C 61.638 0 1 622 134 134 ARG CB C 31.087 0.014 1 623 134 134 ARG N N 118.999 0.044 1 624 135 135 THR H H 8.643 0.006 1 625 135 135 THR C C 175.203 0 1 626 135 135 THR CA C 66.378 0.063 1 627 135 135 THR CB C 69.858 0.01 1 628 135 135 THR N N 108.082 0.068 1 629 136 136 ALA H H 7.332 0.005 1 630 136 136 ALA C C 179.185 0.012 1 631 136 136 ALA CA C 54.886 0.068 1 632 136 136 ALA CB C 19.384 0.004 1 633 136 136 ALA N N 124.052 0.052 1 634 137 137 LEU H H 8.161 0.008 1 635 137 137 LEU C C 177.195 0.071 1 636 137 137 LEU CA C 57.387 0.019 1 637 137 137 LEU CB C 42.328 0.054 1 638 137 137 LEU N N 120.416 0.069 1 639 138 138 TRP H H 9.083 0.005 1 640 138 138 TRP C C 176.73 0.002 1 641 138 138 TRP CA C 61.894 0.046 1 642 138 138 TRP CB C 27.965 0.001 1 643 138 138 TRP N N 120.291 0.041 1 644 139 139 PHE H H 7.913 0.007 1 645 139 139 PHE C C 176.412 0.008 1 646 139 139 PHE CA C 61.713 0.087 1 647 139 139 PHE CB C 40.263 0 1 648 139 139 PHE N N 119.865 0.069 1 649 140 140 TRP H H 8.014 0.005 1 650 140 140 TRP C C 177.989 0.006 1 651 140 140 TRP CA C 60.703 0.001 1 652 140 140 TRP CB C 30.532 0.018 1 653 140 140 TRP N N 117.17 0.068 1 654 141 141 MET H H 8.236 0.006 1 655 141 141 MET C C 179.474 0.011 1 656 141 141 MET CA C 55.004 0.026 1 657 141 141 MET CB C 29.334 0.043 1 658 141 141 MET N N 114.204 0.086 1 659 142 142 LYS H H 9.293 0.004 1 660 142 142 LYS C C 179.103 0.016 1 661 142 142 LYS CA C 57.761 0.062 1 662 142 142 LYS CB C 31.363 0.016 1 663 142 142 LYS N N 124.295 0.04 1 664 143 143 ARG H H 7.542 0.005 1 665 143 143 ARG C C 175.553 0.001 1 666 143 143 ARG CA C 54.411 0.043 1 667 143 143 ARG CB C 26.934 0.001 1 668 143 143 ARG N N 113.416 0.066 1 669 144 144 ASP H H 7.047 0.006 1 670 144 144 ASP C C 178.003 0.01 1 671 144 144 ASP CA C 56.042 0.098 1 672 144 144 ASP CB C 38.857 0.089 1 673 144 144 ASP N N 112.166 0.068 1 674 145 145 CYS H H 7.414 0.004 1 675 145 145 CYS C C 176.387 0.012 1 676 145 145 CYS CA C 62.572 0.018 1 677 145 145 CYS CB C 24.118 0.014 1 678 145 145 CYS N N 118.335 0.047 1 679 146 146 HIS H H 6.643 0.004 1 680 146 146 HIS C C 176.393 0.016 1 681 146 146 HIS CA C 58.266 0.06 1 682 146 146 HIS CB C 30.398 0.007 1 683 146 146 HIS N N 113.886 0.068 1 684 147 147 GLY H H 7.651 0.006 1 685 147 147 GLY C C 174.197 0.008 1 686 147 147 GLY CA C 46.474 0.055 1 687 147 147 GLY N N 109.626 0.035 1 688 148 148 ALA H H 6.658 0.004 1 689 148 148 ALA C C 179.588 0.016 1 690 148 148 ALA CA C 54.589 0.004 1 691 148 148 ALA CB C 16.687 0.071 1 692 148 148 ALA N N 121.922 0.051 1 693 149 149 ILE H H 7.453 0.006 1 694 149 149 ILE C C 174.147 0 1 695 149 149 ILE CA C 58.415 0.008 1 696 149 149 ILE CB C 39.26 0.004 1 697 149 149 ILE N N 112.957 0.078 1 698 150 150 THR H H 6.908 0.007 1 699 150 150 THR C C 172.433 0.008 1 700 150 150 THR CA C 61.829 0.064 1 701 150 150 THR CB C 68.788 0.036 1 702 150 150 THR N N 107.603 0.045 1 703 151 151 ALA H H 6.41 0.004 1 704 151 151 ALA C C 174.48 0.002 1 705 151 151 ALA CA C 52.095 0.017 1 706 151 151 ALA CB C 19.308 0.001 1 707 151 151 ALA N N 123.573 0.058 1 708 152 152 SER H H 7.916 0.004 1 709 152 152 SER C C 173.296 0 1 710 152 152 SER CA C 53.143 0 1 711 152 152 SER CB C 64.21 0 1 712 152 152 SER N N 111.079 0.066 1 713 154 154 PRO C C 178.094 0.004 1 714 154 154 PRO CA C 63.414 0 1 715 154 154 PRO CB C 32.184 0 1 716 155 155 SER H H 7.806 0.006 1 717 155 155 SER C C 173.556 0.051 1 718 155 155 SER CA C 55.252 0.068 1 719 155 155 SER CB C 63.739 0.016 1 720 155 155 SER N N 116.301 0.083 1 721 156 156 PHE H H 8.031 0.005 1 722 156 156 PHE C C 180.554 0.007 1 723 156 156 PHE CA C 62.607 0.037 1 724 156 156 PHE CB C 39.112 0.026 1 725 156 156 PHE N N 127.543 0.047 1 726 157 157 SER H H 8.672 0.005 1 727 157 157 SER C C 176.296 0 1 728 157 157 SER CA C 61.493 0.005 1 729 157 157 SER CB C 63.731 0 1 730 157 157 SER N N 119.088 0.042 1 731 158 158 GLY H H 7.845 0.007 1 732 158 158 GLY C C 176.238 0.018 1 733 158 158 GLY CA C 46.776 0.01 1 734 158 158 GLY N N 109.266 0.046 1 735 159 159 THR H H 7.376 0.004 1 736 159 159 THR C C 174.638 0.002 1 737 159 159 THR CA C 64.74 0.036 1 738 159 159 THR CB C 67.914 0.008 1 739 159 159 THR N N 112.94 0.058 1 740 160 160 ILE H H 6.558 0.005 1 741 160 160 ILE C C 178.245 0.003 1 742 160 160 ILE CA C 65.729 0.039 1 743 160 160 ILE CB C 37.372 0.022 1 744 160 160 ILE N N 123.156 0.075 1 745 161 161 ARG H H 7.978 0.005 1 746 161 161 ARG C C 179.454 0.006 1 747 161 161 ARG CA C 59.374 0.017 1 748 161 161 ARG CB C 29.881 0.008 1 749 161 161 ARG N N 117.427 0.069 1 750 162 162 ILE H H 7.317 0.006 1 751 162 162 ILE C C 177.493 0.004 1 752 162 162 ILE CA C 64.979 0.074 1 753 162 162 ILE CB C 38.88 0.095 1 754 162 162 ILE N N 119.228 0.047 1 755 163 163 ILE H H 7.881 0.005 1 756 163 163 ILE C C 177.112 0.007 1 757 163 163 ILE CA C 65.671 0.084 1 758 163 163 ILE CB C 38.647 0.038 1 759 163 163 ILE N N 119.362 0.062 1 760 164 164 ASN H H 8.721 0.006 1 761 164 164 ASN C C 176.459 0.007 1 762 164 164 ASN CA C 52.216 0.003 1 763 164 164 ASN CB C 38.975 0.049 1 764 164 164 ASN N N 115.028 0.043 1 765 165 165 GLY H H 7.837 0.005 1 766 165 165 GLY C C 175.559 0.002 1 767 165 165 GLY CA C 49.357 0.026 1 768 165 165 GLY N N 109.416 0.059 1 769 166 166 GLY H H 8.714 0.005 1 770 166 166 GLY C C 174.784 0.004 1 771 166 166 GLY CA C 46.736 0.018 1 772 166 166 GLY N N 107.896 0.054 1 773 167 167 LEU H H 6.953 0.006 1 774 167 167 LEU C C 177.582 0.016 1 775 167 167 LEU CA C 54.737 0.04 1 776 167 167 LEU CB C 43.451 0.011 1 777 167 167 LEU N N 117.123 0.069 1 778 168 168 GLU H H 7.451 0.005 1 779 168 168 GLU C C 176.401 0 1 780 168 168 GLU CA C 57.641 0.061 1 781 168 168 GLU CB C 32.423 0.002 1 782 168 168 GLU N N 114.285 0.061 1 783 169 169 CYS H H 7.998 0.004 1 784 169 169 CYS C C 175.83 0.007 1 785 169 169 CYS CA C 51.006 0.024 1 786 169 169 CYS CB C 36.816 0.006 1 787 169 169 CYS N N 113.769 0.036 1 788 170 170 ASN H H 10.405 0.004 1 789 170 170 ASN C C 174.733 0.014 1 790 170 170 ASN CA C 54.614 0.032 1 791 170 170 ASN CB C 37.343 0.052 1 792 170 170 ASN N N 120.313 0.074 1 793 171 171 GLN H H 8.414 0.004 1 794 171 171 GLN C C 173.986 0 1 795 171 171 GLN CA C 51.979 0 1 796 171 171 GLN CB C 29.134 0 1 797 171 171 GLN N N 116.692 0.056 1 798 172 172 PRO C C 177.61 0.004 1 799 172 172 PRO CA C 62.076 0 1 800 172 172 PRO CB C 32.075 0 1 801 173 173 ALA H H 8.79 0.004 1 802 173 173 ALA C C 178.979 0.003 1 803 173 173 ALA CA C 53.523 0.041 1 804 173 173 ALA CB C 17.561 0.003 1 805 173 173 ALA N N 127.241 0.052 1 806 174 174 GLY H H 8.733 0.005 1 807 174 174 GLY C C 173.867 0.007 1 808 174 174 GLY CA C 45.333 0.081 1 809 174 174 GLY N N 111.699 0.044 1 810 175 175 SER H H 7.81 0.005 1 811 175 175 SER C C 174.972 0.006 1 812 175 175 SER CA C 57.888 0.016 1 813 175 175 SER CB C 65.637 0.033 1 814 175 175 SER N N 115.048 0.075 1 815 176 176 ILE H H 8.834 0.004 1 816 176 176 ILE C C 178.292 0.007 1 817 176 176 ILE CA C 64.203 0.034 1 818 176 176 ILE CB C 37.605 0.083 1 819 176 176 ILE N N 121.86 0.077 1 820 177 177 GLY H H 8.865 0.005 1 821 177 177 GLY C C 175.102 0.005 1 822 177 177 GLY CA C 47.403 0.019 1 823 177 177 GLY N N 108.141 0.064 1 824 178 178 ASN H H 7.146 0.005 1 825 178 178 ASN C C 176.205 0.01 1 826 178 178 ASN CA C 57.303 0.043 1 827 178 178 ASN CB C 41.804 0.083 1 828 178 178 ASN N N 118.664 0.059 1 829 179 179 MET H H 8.257 0.005 1 830 179 179 MET C C 178.769 0.006 1 831 179 179 MET CA C 58.714 0.06 1 832 179 179 MET CB C 31.972 0.087 1 833 179 179 MET N N 117.257 0.075 1 834 180 180 GLN H H 7.803 0.008 1 835 180 180 GLN C C 176.512 0.002 1 836 180 180 GLN CA C 59.804 0.01 1 837 180 180 GLN CB C 27.376 0.013 1 838 180 180 GLN N N 120.07 0.05 1 839 181 181 MET H H 7.628 0.006 1 840 181 181 MET C C 178.44 0.003 1 841 181 181 MET CA C 60.393 0.06 1 842 181 181 MET CB C 29.113 0.084 1 843 181 181 MET N N 121.671 0.039 1 844 182 182 GLU H H 8.307 0.005 1 845 182 182 GLU C C 179.677 0.001 1 846 182 182 GLU CA C 58.488 0.054 1 847 182 182 GLU CB C 28.817 0.006 1 848 182 182 GLU N N 116.401 0.06 1 849 183 183 ASN H H 8.106 0.004 1 850 183 183 ASN C C 176.284 0.002 1 851 183 183 ASN CA C 55.221 0 1 852 183 183 ASN CB C 36.974 0.037 1 853 183 183 ASN N N 120.114 0.057 1 854 184 184 ARG H H 7.624 0.006 1 855 184 184 ARG C C 177.878 0 1 856 184 184 ARG CA C 60.992 0.058 1 857 184 184 ARG CB C 29.467 0.058 1 858 184 184 ARG N N 117.715 0.082 1 859 185 185 VAL H H 7.636 0.005 1 860 185 185 VAL C C 179.138 0.007 1 861 185 185 VAL CA C 67.262 0.029 1 862 185 185 VAL CB C 31.629 0.026 1 863 185 185 VAL N N 117.541 0.05 1 864 186 186 THR H H 8.864 0.004 1 865 186 186 THR C C 175.432 0 1 866 186 186 THR CA C 67.89 0.033 1 867 186 186 THR CB C 68.165 0 1 868 186 186 THR N N 121.731 0.06 1 869 187 187 TYR H H 8.017 0.004 1 870 187 187 TYR C C 176.268 0.002 1 871 187 187 TYR CA C 57.84 0 1 872 187 187 TYR CB C 36.475 0.015 1 873 187 187 TYR N N 120.314 0.065 1 874 188 188 TYR H H 8.316 0.005 1 875 188 188 TYR C C 177.963 0.007 1 876 188 188 TYR CA C 60.152 0.054 1 877 188 188 TYR CB C 39.354 0.055 1 878 188 188 TYR N N 117.299 0.071 1 879 189 189 THR H H 8.443 0.006 1 880 189 189 THR C C 177.576 0.026 1 881 189 189 THR CA C 66.756 0.06 1 882 189 189 THR CB C 68.552 0.01 1 883 189 189 THR N N 111.607 0.048 1 884 190 190 GLN H H 8.261 0.004 1 885 190 190 GLN C C 179.082 0.006 1 886 190 190 GLN CA C 59.238 0.055 1 887 190 190 GLN CB C 27.577 0.009 1 888 190 190 GLN N N 124.189 0.053 1 889 191 191 PHE H H 8.575 0.005 1 890 191 191 PHE C C 179.331 0.018 1 891 191 191 PHE CA C 57.079 0.099 1 892 191 191 PHE CB C 35.507 0.046 1 893 191 191 PHE N N 122.432 0.058 1 894 192 192 CYS H H 8.477 0.005 1 895 192 192 CYS C C 177.253 0.001 1 896 192 192 CYS CA C 65.532 0.086 1 897 192 192 CYS CB C 25.742 0.055 1 898 192 192 CYS N N 118.688 0.066 1 899 193 193 GLN H H 7.825 0.005 1 900 193 193 GLN C C 180.205 0.006 1 901 193 193 GLN CA C 59.186 0.062 1 902 193 193 GLN CB C 27.373 0.03 1 903 193 193 GLN N N 120.053 0.041 1 904 194 194 THR H H 8.231 0.005 1 905 194 194 THR C C 176.253 0.024 1 906 194 194 THR CA C 67.006 0.015 1 907 194 194 THR CB C 69.191 0.025 1 908 194 194 THR N N 117.847 0.043 1 909 195 195 LEU H H 7.585 0.006 1 910 195 195 LEU C C 175.862 0.006 1 911 195 195 LEU CA C 54.801 0.062 1 912 195 195 LEU CB C 42.465 0.049 1 913 195 195 LEU N N 116.013 0.046 1 914 196 196 GLY H H 7.978 0.005 1 915 196 196 GLY C C 173.825 0.005 1 916 196 196 GLY CA C 46.588 0.055 1 917 196 196 GLY N N 109.895 0.043 1 918 197 197 VAL H H 7.817 0.006 1 919 197 197 VAL C C 172.428 0.005 1 920 197 197 VAL CA C 58.036 0.069 1 921 197 197 VAL CB C 35.935 0.018 1 922 197 197 VAL N N 118.044 0.094 1 923 198 198 ASP H H 8.336 0.004 1 924 198 198 ASP C C 174.974 0 1 925 198 198 ASP CA C 51.545 0 1 926 198 198 ASP N N 128.93 0.046 1 927 199 199 PRO C C 178.44 0.009 1 928 199 199 PRO CA C 63.323 0 1 929 199 199 PRO CB C 33.609 0 1 930 200 200 GLY H H 8.119 0.005 1 931 200 200 GLY C C 173.179 0.004 1 932 200 200 GLY CA C 43.346 0.004 1 933 200 200 GLY N N 107.148 0.052 1 934 201 201 THR H H 7.748 0.005 1 935 201 201 THR C C 176.002 0.012 1 936 201 201 THR CA C 61.58 0.04 1 937 201 201 THR CB C 69.68 0.032 1 938 201 201 THR N N 104.602 0.048 1 939 202 202 ASP H H 8.541 0.005 1 940 202 202 ASP C C 175.379 0.011 1 941 202 202 ASP CA C 52.81 0.019 1 942 202 202 ASP CB C 38.882 0.06 1 943 202 202 ASP N N 125.805 0.039 1 944 203 203 LEU H H 7.846 0.006 1 945 203 203 LEU C C 174.16 0.014 1 946 203 203 LEU CA C 57.086 0.008 1 947 203 203 LEU CB C 44.834 0.055 1 948 203 203 LEU N N 122.62 0.07 1 949 204 204 ARG H H 7.706 0.004 1 950 204 204 ARG C C 176.222 0.013 1 951 204 204 ARG CA C 55.217 0.019 1 952 204 204 ARG CB C 32.832 0.017 1 953 204 204 ARG N N 111.741 0.048 1 954 205 205 CYS H H 7.487 0.011 1 955 205 205 CYS C C 178.137 0 1 956 205 205 CYS CA C 56.746 0 1 957 205 205 CYS CB C 47.214 0 1 958 205 205 CYS N N 120.255 0.044 1 stop_ save_