data_11441 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift of bryum coronatum chitinase ; _BMRB_accession_number 11441 _BMRB_flat_file_name bmr11441.str _Entry_type original _Submission_date 2011-05-02 _Accession_date 2011-05-02 _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 Ohnuma Takayuki . . 3 Taira Toki . . 4 Nishimura Shigenori . . 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" 192 "13C chemical shifts" 578 "15N chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-01 update BMRB 'update entry citation' 2011-06-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cloning and characterization of a small family 19 chitinase from moss (Bryum coronatum).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21367878 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Taira Toki . . 2 Mahoe Yoko . . 3 Kawamoto Noriko . . 4 Onaga Shoko . . 5 Iwasaki Hironori . . 6 Ohnuma Takayuki . . 7 Fukamizo Tamo . . stop_ _Journal_abbreviation Glycobiology _Journal_name_full Glycobiology _Journal_volume 21 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 644 _Page_last 654 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bryum coronatum chitinase' _Enzyme_commission_number 3.2.1.14 loop_ _Mol_system_component_name _Mol_label 'Bryum coronatum chitinase' $BcChiA stop_ _System_molecular_weight 22654 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BcChiA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Bryum coronatum chitinase' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 205 _Mol_residue_sequence ; QSWTSFVTPAVFEGWFPNRN PFYTYDGLVSASNGYPEFGT TGSLDDQKRELAAFLGNINQ ESGGLQFIQEQNPQSDYCDT SSTQYPCAAGKQYYGRGPIQ LSWNYNYGEAGADLGLDLLN NPDLVAQDSTVAWRTALWFW MKRDCHGAITASPPSFSGTI RIINGGLECNQPAGSIGNMQ MENRVTYYTQFCQTLGVDPG TDLRC ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 SER 3 TRP 4 THR 5 SER 6 PHE 7 VAL 8 THR 9 PRO 10 ALA 11 VAL 12 PHE 13 GLU 14 GLY 15 TRP 16 PHE 17 PRO 18 ASN 19 ARG 20 ASN 21 PRO 22 PHE 23 TYR 24 THR 25 TYR 26 ASP 27 GLY 28 LEU 29 VAL 30 SER 31 ALA 32 SER 33 ASN 34 GLY 35 TYR 36 PRO 37 GLU 38 PHE 39 GLY 40 THR 41 THR 42 GLY 43 SER 44 LEU 45 ASP 46 ASP 47 GLN 48 LYS 49 ARG 50 GLU 51 LEU 52 ALA 53 ALA 54 PHE 55 LEU 56 GLY 57 ASN 58 ILE 59 ASN 60 GLN 61 GLU 62 SER 63 GLY 64 GLY 65 LEU 66 GLN 67 PHE 68 ILE 69 GLN 70 GLU 71 GLN 72 ASN 73 PRO 74 GLN 75 SER 76 ASP 77 TYR 78 CYS 79 ASP 80 THR 81 SER 82 SER 83 THR 84 GLN 85 TYR 86 PRO 87 CYS 88 ALA 89 ALA 90 GLY 91 LYS 92 GLN 93 TYR 94 TYR 95 GLY 96 ARG 97 GLY 98 PRO 99 ILE 100 GLN 101 LEU 102 SER 103 TRP 104 ASN 105 TYR 106 ASN 107 TYR 108 GLY 109 GLU 110 ALA 111 GLY 112 ALA 113 ASP 114 LEU 115 GLY 116 LEU 117 ASP 118 LEU 119 LEU 120 ASN 121 ASN 122 PRO 123 ASP 124 LEU 125 VAL 126 ALA 127 GLN 128 ASP 129 SER 130 THR 131 VAL 132 ALA 133 TRP 134 ARG 135 THR 136 ALA 137 LEU 138 TRP 139 PHE 140 TRP 141 MET 142 LYS 143 ARG 144 ASP 145 CYS 146 HIS 147 GLY 148 ALA 149 ILE 150 THR 151 ALA 152 SER 153 PRO 154 PRO 155 SER 156 PHE 157 SER 158 GLY 159 THR 160 ILE 161 ARG 162 ILE 163 ILE 164 ASN 165 GLY 166 GLY 167 LEU 168 GLU 169 CYS 170 ASN 171 GLN 172 PRO 173 ALA 174 GLY 175 SER 176 ILE 177 GLY 178 ASN 179 MET 180 GLN 181 MET 182 GLU 183 ASN 184 ARG 185 VAL 186 THR 187 TYR 188 TYR 189 THR 190 GLN 191 PHE 192 CYS 193 GLN 194 THR 195 LEU 196 GLY 197 VAL 198 ASP 199 PRO 200 GLY 201 THR 202 ASP 203 LEU 204 ARG 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 11466 BcChi-A_E61A 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 99.51 99.51 9.65e-149 PDB 4IJ4 "Crystal Structure Of A Family Gh19 Chitinase From Bryum Coronatum In Complex With (glcnac)4" 99.51 205 98.04 98.04 1.68e-144 DBJ BAF99002 "chitinase A [Bryum coronatum]" 100.00 228 100.00 100.00 8.24e-151 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BcChiA Moss 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 $BcChiA 'recombinant technology' . 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 $BcChiA 0.4 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCOCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _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 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCO' '3D HNCACB' '3D HNCACO' '3D HNCA' '3D HNCOCA' 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' _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 8.892 0.002 1 2 1 1 GLN C C 176.222 0.004 1 3 1 1 GLN CA C 55.215 0.079 1 4 1 1 GLN CB C 30.366 0.069 1 5 1 1 GLN N N 122.957 0.074 1 6 2 2 SER H H 8.658 0.003 1 7 2 2 SER C C 176.146 0 1 8 2 2 SER CA C 58.976 0.051 1 9 2 2 SER CB C 62.79 0.032 1 10 2 2 SER N N 116.706 0.072 1 11 3 3 TRP H H 7.063 0.003 1 12 3 3 TRP C C 177.578 0.012 1 13 3 3 TRP CA C 56.923 0.06 1 14 3 3 TRP CB C 28.053 0.097 1 15 3 3 TRP N N 123.227 0.088 1 16 4 4 THR H H 6.733 0.004 1 17 4 4 THR C C 174.519 0.014 1 18 4 4 THR CA C 62.662 0.068 1 19 4 4 THR CB C 68.631 0.058 1 20 4 4 THR N N 114.06 0.066 1 21 5 5 SER H H 7.245 0.005 1 22 5 5 SER C C 174.598 0.007 1 23 5 5 SER CA C 60.238 0.024 1 24 5 5 SER CB C 63.556 0.091 1 25 5 5 SER N N 114.332 0.078 1 26 6 6 PHE H H 6.783 0.005 1 27 6 6 PHE C C 176.185 0 1 28 6 6 PHE CA C 56.674 0.076 1 29 6 6 PHE CB C 39.695 0.011 1 30 6 6 PHE N N 114.445 0.066 1 31 7 7 VAL H H 7.866 0.002 1 32 7 7 VAL C C 173.594 0.001 1 33 7 7 VAL CA C 62.939 0.049 1 34 7 7 VAL CB C 29.607 0.078 1 35 7 7 VAL N N 125.377 0.067 1 36 8 8 THR H H 6.23 0.004 1 37 8 8 THR CA C 59.335 0.015 1 38 8 8 THR CB C 67.939 0 1 39 8 8 THR N N 114.873 0.066 1 40 9 9 PRO C C 177.922 0 1 41 9 9 PRO CA C 65.894 0.059 1 42 9 9 PRO CB C 30.484 0 1 43 10 10 ALA H H 7.499 0.002 1 44 10 10 ALA C C 181.041 0 1 45 10 10 ALA CA C 54.841 0.097 1 46 10 10 ALA CB C 18.219 0.077 1 47 10 10 ALA N N 116.418 0.065 1 48 11 11 VAL H H 7.208 0.004 1 49 11 11 VAL C C 177.251 0.014 1 50 11 11 VAL CA C 65.085 0.023 1 51 11 11 VAL CB C 31.474 0.044 1 52 11 11 VAL N N 121.165 0.078 1 53 12 12 PHE H H 7.87 0.004 1 54 12 12 PHE C C 176.231 0.01 1 55 12 12 PHE CA C 62.297 0.058 1 56 12 12 PHE CB C 40.656 0.071 1 57 12 12 PHE N N 119.124 0.045 1 58 13 13 GLU H H 8.529 0.002 1 59 13 13 GLU C C 178.683 0.008 1 60 13 13 GLU CA C 58.922 0.089 1 61 13 13 GLU CB C 28.85 0.061 1 62 13 13 GLU N N 117.069 0.097 1 63 14 14 GLY H H 7.485 0.004 1 64 14 14 GLY C C 176.355 0.008 1 65 14 14 GLY CA C 46.089 0.053 1 66 14 14 GLY N N 103.988 0.058 1 67 15 15 TRP H H 7.558 0.003 1 68 15 15 TRP C C 176.592 0 1 69 15 15 TRP CA C 55.811 0.027 1 70 15 15 TRP CB C 30.414 0.057 1 71 15 15 TRP N N 121.088 0.055 1 72 16 16 PHE H H 7.419 0.002 1 73 16 16 PHE CA C 55.632 0 1 74 16 16 PHE CB C 39.664 0 1 75 16 16 PHE N N 114.519 0.035 1 76 17 17 PRO C C 177.545 0 1 77 17 17 PRO CA C 64.947 0.047 1 78 17 17 PRO CB C 31.983 0.027 1 79 18 18 ASN H H 8.412 0.005 1 80 18 18 ASN C C 173.991 0.016 1 81 18 18 ASN CA C 52.054 0.045 1 82 18 18 ASN CB C 39.076 0.076 1 83 18 18 ASN N N 117.208 0.033 1 84 19 19 ARG H H 6.8 0.003 1 85 19 19 ARG C C 175.34 0.006 1 86 19 19 ARG CA C 54.782 0.091 1 87 19 19 ARG CB C 31.472 0.035 1 88 19 19 ARG N N 116.117 0.056 1 89 20 20 ASN H H 8.763 0.002 1 90 20 20 ASN C C 175.191 0 1 91 20 20 ASN CA C 52.008 0.02 1 92 20 20 ASN CB C 39.624 0 1 93 20 20 ASN N N 124.191 0.065 1 94 21 21 PRO C C 175.975 0 1 95 21 21 PRO CA C 64.341 0.022 1 96 21 21 PRO CB C 31.797 0.013 1 97 22 22 PHE H H 8.624 0.002 1 98 22 22 PHE CA C 60.671 0.065 1 99 22 22 PHE CB C 42.37 0.059 1 100 22 22 PHE N N 119.816 0.041 1 101 23 23 TYR H H 8.186 0.003 1 102 23 23 TYR C C 176.066 0 1 103 23 23 TYR CA C 58.585 0.004 1 104 23 23 TYR CB C 39.953 0.069 1 105 23 23 TYR N N 113.76 0.048 1 106 24 24 THR H H 8.912 0.003 1 107 24 24 THR C C 174.261 0 1 108 24 24 THR CA C 58.206 0.074 1 109 24 24 THR CB C 71.989 0.013 1 110 24 24 THR N N 113.116 0.055 1 111 25 25 TYR H H 9.05 0.003 1 112 25 25 TYR C C 176.579 0.005 1 113 25 25 TYR CA C 60.814 0.048 1 114 25 25 TYR CB C 38.306 0.099 1 115 25 25 TYR N N 124.281 0.062 1 116 26 26 ASP H H 8.404 0.004 1 117 26 26 ASP C C 178.676 0.004 1 118 26 26 ASP CA C 56.739 0.076 1 119 26 26 ASP CB C 40.003 0.039 1 120 26 26 ASP N N 115.571 0.059 1 121 27 27 GLY H H 7.881 0.007 1 122 27 27 GLY C C 174.654 0.006 1 123 27 27 GLY CA C 46.918 0.073 1 124 27 27 GLY N N 108.549 0.067 1 125 28 28 LEU H H 6.357 0.004 1 126 28 28 LEU C C 178.186 0.012 1 127 28 28 LEU CA C 57.451 0.046 1 128 28 28 LEU CB C 38.557 0.009 1 129 28 28 LEU N N 124.786 0.085 1 130 29 29 VAL H H 7.735 0.004 1 131 29 29 VAL C C 179.795 0.007 1 132 29 29 VAL CA C 66.936 0.029 1 133 29 29 VAL CB C 31.339 0 1 134 29 29 VAL N N 119.441 0.079 1 135 30 30 SER H H 8.236 0.003 1 136 30 30 SER C C 177.932 0.013 1 137 30 30 SER CA C 61.251 0.023 1 138 30 30 SER CB C 62.913 0.037 1 139 30 30 SER N N 114.456 0.076 1 140 31 31 ALA H H 8.417 0.003 1 141 31 31 ALA C C 180.206 0.008 1 142 31 31 ALA CA C 54.68 0.064 1 143 31 31 ALA CB C 20.353 0.055 1 144 31 31 ALA N N 122.894 0.068 1 145 32 32 SER H H 8.433 0.003 1 146 32 32 SER C C 175.888 0 1 147 32 32 SER CA C 61.974 0.126 1 148 32 32 SER N N 114.627 0.05 1 149 33 33 ASN H H 7.559 0.004 1 150 33 33 ASN C C 176.869 0.032 1 151 33 33 ASN CA C 55.396 0.095 1 152 33 33 ASN CB C 37.98 0.044 1 153 33 33 ASN N N 121.105 0.069 1 154 34 34 GLY H H 7.51 0.003 1 155 34 34 GLY C C 172.577 0.004 1 156 34 34 GLY CA C 44.981 0.067 1 157 34 34 GLY N N 103.406 0.058 1 158 35 35 TYR H H 7.5 0.003 1 159 35 35 TYR C C 173.216 0 1 160 35 35 TYR CA C 55.882 0.011 1 161 35 35 TYR CB C 40.262 0 1 162 35 35 TYR N N 117.758 0.052 1 163 36 36 PRO C C 177.336 0.014 1 164 36 36 PRO CA C 65 0.018 1 165 36 36 PRO CB C 31.967 0.06 1 166 37 37 GLU H H 9.081 0.003 1 167 37 37 GLU C C 179.04 0.007 1 168 37 37 GLU CA C 57.735 0.027 1 169 37 37 GLU CB C 28.931 0.067 1 170 37 37 GLU N N 114.17 0.067 1 171 38 38 PHE H H 8.417 0.004 1 172 38 38 PHE C C 175.567 0.017 1 173 38 38 PHE CA C 59.506 0.096 1 174 38 38 PHE CB C 37.336 0.046 1 175 38 38 PHE N N 123.77 0.08 1 176 39 39 GLY H H 8.473 0.009 1 177 39 39 GLY C C 172.863 0.009 1 178 39 39 GLY CA C 46.864 0.042 1 179 39 39 GLY N N 117.18 0.081 1 180 40 40 THR H H 7.185 0.003 1 181 40 40 THR C C 174.29 0.016 1 182 40 40 THR CA C 60.912 0.085 1 183 40 40 THR CB C 69.914 0.099 1 184 40 40 THR N N 106.181 0.052 1 185 41 41 THR H H 9.173 0.004 1 186 41 41 THR C C 173.068 0.009 1 187 41 41 THR CA C 63.47 0.076 1 188 41 41 THR CB C 70.867 0.025 1 189 41 41 THR N N 122.422 0.052 1 190 42 42 GLY H H 8.482 0.004 1 191 42 42 GLY C C 175.678 0.013 1 192 42 42 GLY CA C 44.088 0.017 1 193 42 42 GLY N N 112.401 0.089 1 194 43 43 SER H H 9.419 0.003 1 195 43 43 SER C C 174.66 0.01 1 196 43 43 SER CA C 57.616 0.042 1 197 43 43 SER CB C 65.591 0.025 1 198 43 43 SER N N 118.876 0.077 1 199 44 44 LEU H H 8.736 0.003 1 200 44 44 LEU C C 178.103 0.005 1 201 44 44 LEU CA C 58.035 0.062 1 202 44 44 LEU CB C 41.094 0.053 1 203 44 44 LEU N N 121.895 0.06 1 204 45 45 ASP H H 7.752 0.004 1 205 45 45 ASP C C 177.64 0.009 1 206 45 45 ASP CA C 56.966 0.175 1 207 45 45 ASP CB C 40.017 0.02 1 208 45 45 ASP N N 116.241 0.069 1 209 46 46 ASP H H 7.435 0.004 1 210 46 46 ASP C C 177.742 0.197 1 211 46 46 ASP CA C 57.325 0.294 1 212 46 46 ASP CB C 41.004 0.015 1 213 46 46 ASP N N 120.237 0.079 1 214 47 47 GLN H H 8.023 0.002 1 215 47 47 GLN C C 178.689 0.005 1 216 47 47 GLN CA C 58.572 0.093 1 217 47 47 GLN CB C 28.653 0 1 218 47 47 GLN N N 120.491 0.066 1 219 48 48 LYS H H 7.868 0.004 1 220 48 48 LYS C C 178.396 0.011 1 221 48 48 LYS CA C 59.467 0.052 1 222 48 48 LYS CB C 34.048 0.016 1 223 48 48 LYS N N 117.519 0.096 1 224 49 49 ARG H H 8.497 0.003 1 225 49 49 ARG C C 179.451 0.026 1 226 49 49 ARG CA C 61.341 0.064 1 227 49 49 ARG CB C 32.167 0.073 1 228 49 49 ARG N N 117.592 0.071 1 229 50 50 GLU H H 8.8 0.003 1 230 50 50 GLU C C 177.601 0.005 1 231 50 50 GLU CA C 61.446 0.04 1 232 50 50 GLU CB C 26.881 0.037 1 233 50 50 GLU N N 118.364 0.064 1 234 51 51 LEU H H 7.723 0.003 1 235 51 51 LEU C C 179.67 0 1 236 51 51 LEU CA C 55.149 0.042 1 237 51 51 LEU CB C 40.504 0.001 1 238 51 51 LEU N N 123.135 0.076 1 239 52 52 ALA H H 8.679 0.002 1 240 52 52 ALA C C 180.32 0.002 1 241 52 52 ALA CA C 55.679 0.043 1 242 52 52 ALA CB C 20.205 0.026 1 243 52 52 ALA N N 120.378 0.061 1 244 53 53 ALA H H 9.686 0.002 1 245 53 53 ALA C C 180.153 0.011 1 246 53 53 ALA CA C 55.464 0.057 1 247 53 53 ALA CB C 19.7 0.058 1 248 53 53 ALA N N 121.244 0.066 1 249 54 54 PHE H H 9.133 0.003 1 250 54 54 PHE C C 176.937 0.008 1 251 54 54 PHE CA C 60.654 0.022 1 252 54 54 PHE CB C 39.356 0.019 1 253 54 54 PHE N N 123.716 0.082 1 254 55 55 LEU H H 8.763 0.004 1 255 55 55 LEU C C 179.338 0.011 1 256 55 55 LEU CA C 57.532 0.06 1 257 55 55 LEU CB C 39.36 0.001 1 258 55 55 LEU N N 117.172 0.07 1 259 56 56 GLY H H 9.219 0.002 1 260 56 56 GLY C C 175.002 0.046 1 261 56 56 GLY CA C 47.7 0.07 1 262 56 56 GLY N N 113.349 0.061 1 263 57 57 ASN H H 7.812 0.005 1 264 57 57 ASN C C 178.187 0.006 1 265 57 57 ASN CA C 58.221 0.015 1 266 57 57 ASN CB C 39.346 0.099 1 267 57 57 ASN N N 118.769 0.076 1 268 58 58 ILE H H 8.369 0.004 1 269 58 58 ILE C C 179.637 0.008 1 270 58 58 ILE CA C 62.889 0.057 1 271 58 58 ILE CB C 35.529 0.05 1 272 58 58 ILE N N 120.979 0.065 1 273 59 59 ASN H H 8.939 0.003 1 274 59 59 ASN C C 176.551 0.007 1 275 59 59 ASN CA C 57.547 0.058 1 276 59 59 ASN CB C 37.538 0.017 1 277 59 59 ASN N N 123.339 0.048 1 278 60 60 GLN H H 7.116 0.004 1 279 60 60 GLN C C 177.311 0 1 280 60 60 GLN CA C 57.652 0.071 1 281 60 60 GLN CB C 27.797 0.001 1 282 60 60 GLN N N 116.642 0.062 1 283 61 61 GLU H H 8.497 0.003 1 284 61 61 GLU C C 176.575 0.008 1 285 61 61 GLU CA C 58.78 0.059 1 286 61 61 GLU CB C 29.76 0.008 1 287 61 61 GLU N N 119.21 0.07 1 288 62 62 SER H H 8.223 0.003 1 289 62 62 SER C C 175.361 0.011 1 290 62 62 SER CA C 57.699 0.043 1 291 62 62 SER CB C 66.236 0 1 292 62 62 SER N N 106.677 0.07 1 293 63 63 GLY H H 7.425 0.003 1 294 63 63 GLY C C 177.042 0.004 1 295 63 63 GLY CA C 47.857 0.066 1 296 63 63 GLY N N 115.625 0.064 1 297 64 64 GLY H H 8.725 0.002 1 298 64 64 GLY C C 175.309 0.009 1 299 64 64 GLY CA C 46.911 0.089 1 300 64 64 GLY N N 107.415 0.046 1 301 65 65 LEU H H 8.114 0.002 1 302 65 65 LEU C C 175.227 0.006 1 303 65 65 LEU CA C 55.062 0.069 1 304 65 65 LEU CB C 37.893 0.031 1 305 65 65 LEU N N 111.667 0.079 1 306 66 66 GLN H H 7.382 0.002 1 307 66 66 GLN C C 176.137 0 1 308 66 66 GLN CA C 57.681 0.053 1 309 66 66 GLN CB C 30.56 0.064 1 310 66 66 GLN N N 114.789 0.08 1 311 67 67 PHE H H 8.109 0.004 1 312 67 67 PHE C C 174.404 0.002 1 313 67 67 PHE CA C 59.006 0.05 1 314 67 67 PHE CB C 39.635 0.057 1 315 67 67 PHE N N 119.617 0.057 1 316 68 68 ILE H H 8.595 0.003 1 317 68 68 ILE C C 174.274 0.005 1 318 68 68 ILE CA C 63.614 0.056 1 319 68 68 ILE CB C 39.375 0 1 320 68 68 ILE N N 128.267 0.072 1 321 69 69 GLN H H 7.108 0.004 1 322 69 69 GLN C C 173.312 0.01 1 323 69 69 GLN CA C 53.649 0.055 1 324 69 69 GLN CB C 32.362 0.012 1 325 69 69 GLN N N 111.488 0.054 1 326 70 70 GLU H H 8.181 0.003 1 327 70 70 GLU C C 174.777 0.009 1 328 70 70 GLU CA C 56.988 0.089 1 329 70 70 GLU CB C 30.651 0.054 1 330 70 70 GLU N N 123.523 0.081 1 331 71 71 GLN H H 8.482 0.003 1 332 71 71 GLN C C 175.506 0.006 1 333 71 71 GLN CA C 55.639 0.028 1 334 71 71 GLN CB C 29.5 0.093 1 335 71 71 GLN N N 124.893 0.077 1 336 72 72 ASN H H 8.855 0.003 1 337 72 72 ASN C C 171.789 0 1 338 72 72 ASN CA C 52.34 0.094 1 339 72 72 ASN CB C 38.489 0 1 340 72 72 ASN N N 117.619 0.071 1 341 73 73 PRO C C 178.377 0.007 1 342 73 73 PRO CA C 63.211 0.017 1 343 73 73 PRO CB C 32.112 0.054 1 344 74 74 GLN H H 9.009 0.002 1 345 74 74 GLN C C 174.52 0.001 1 346 74 74 GLN CA C 55.003 0.095 1 347 74 74 GLN CB C 29.8 0.09 1 348 74 74 GLN N N 120.365 0.07 1 349 75 75 SER H H 7.27 0.003 1 350 75 75 SER C C 172.409 0.004 1 351 75 75 SER CA C 55.88 0.025 1 352 75 75 SER CB C 64.085 0.047 1 353 75 75 SER N N 111.559 0.068 1 354 76 76 ASP H H 8.259 0.003 1 355 76 76 ASP C C 176.467 0.015 1 356 76 76 ASP CA C 54.524 0.027 1 357 76 76 ASP CB C 40.307 0.012 1 358 76 76 ASP N N 118.753 0.082 1 359 77 77 TYR H H 8.546 0.004 1 360 77 77 TYR C C 172.389 0.006 1 361 77 77 TYR CA C 58.818 0.05 1 362 77 77 TYR CB C 36.074 0.079 1 363 77 77 TYR N N 117.48 0.041 1 364 78 78 CYS H H 8.08 0.003 1 365 78 78 CYS C C 174.35 0.004 1 366 78 78 CYS CA C 54.761 0.099 1 367 78 78 CYS CB C 42.431 0.027 1 368 78 78 CYS N N 115.281 0.078 1 369 79 79 ASP H H 9.796 0.003 1 370 79 79 ASP C C 178.015 0 1 371 79 79 ASP CA C 52.662 0.052 1 372 79 79 ASP CB C 40.93 0.023 1 373 79 79 ASP N N 129.746 0.071 1 374 80 80 THR H H 8.776 0.004 1 375 80 80 THR C C 175.455 0.001 1 376 80 80 THR CA C 63.31 0.028 1 377 80 80 THR CB C 68.793 0.07 1 378 80 80 THR N N 118.646 0.061 1 379 81 81 SER H H 8.699 0.003 1 380 81 81 SER C C 174.912 0.009 1 381 81 81 SER CA C 59.924 0.043 1 382 81 81 SER CB C 63.619 0.1 1 383 81 81 SER N N 117.964 0.064 1 384 82 82 SER H H 7.061 0.004 1 385 82 82 SER C C 175.684 0.008 1 386 82 82 SER CA C 57.283 0.064 1 387 82 82 SER CB C 62.756 0.199 1 388 82 82 SER N N 115.918 0.071 1 389 83 83 THR H H 8.091 0.005 1 390 83 83 THR C C 175.676 0 1 391 83 83 THR CA C 63.297 0.131 1 392 83 83 THR CB C 68.627 0.041 1 393 83 83 THR N N 118.894 0.055 1 394 84 84 GLN H H 8.326 0.002 1 395 84 84 GLN C C 175.14 0.005 1 396 84 84 GLN CA C 57.266 0.078 1 397 84 84 GLN CB C 28.745 0.041 1 398 84 84 GLN N N 120.762 0.067 1 399 85 85 TYR H H 7.308 0.003 1 400 85 85 TYR C C 170.545 0 1 401 85 85 TYR CA C 53.343 0.007 1 402 85 85 TYR CB C 38.301 0 1 403 85 85 TYR N N 116.315 0.079 1 404 86 86 PRO C C 176.334 0.008 1 405 86 86 PRO CA C 62.504 0.011 1 406 86 86 PRO CB C 31.516 0.052 1 407 87 87 CYS H H 8.313 0.003 1 408 87 87 CYS C C 174.097 0.003 1 409 87 87 CYS CA C 55.193 0.023 1 410 87 87 CYS CB C 41.739 0.188 1 411 87 87 CYS N N 119.358 0.092 1 412 88 88 ALA H H 8.349 0.004 1 413 88 88 ALA C C 177.789 0.014 1 414 88 88 ALA CA C 51.491 0.051 1 415 88 88 ALA CB C 19.492 0.068 1 416 88 88 ALA N N 128.303 0.081 1 417 89 89 ALA H H 8.722 0.003 1 418 89 89 ALA C C 179.182 0.017 1 419 89 89 ALA CA C 53.602 0.034 1 420 89 89 ALA CB C 17.873 0.025 1 421 89 89 ALA N N 127.898 0.071 1 422 90 90 GLY H H 8.987 0.003 1 423 90 90 GLY C C 173.802 0 1 424 90 90 GLY CA C 45.627 0.055 1 425 90 90 GLY N N 111.086 0.064 1 426 91 91 LYS H H 7.384 0.003 1 427 91 91 LYS C C 175.889 0.007 1 428 91 91 LYS CA C 52.351 0.055 1 429 91 91 LYS CB C 32.321 0.013 1 430 91 91 LYS N N 116.897 0.067 1 431 92 92 GLN H H 8.2 0.004 1 432 92 92 GLN C C 175.635 0.016 1 433 92 92 GLN CA C 53.748 0.024 1 434 92 92 GLN CB C 34.292 0.095 1 435 92 92 GLN N N 115.792 0.059 1 436 93 93 TYR H H 8.608 0.005 1 437 93 93 TYR C C 173.241 0 1 438 93 93 TYR CA C 57.072 0.087 1 439 93 93 TYR CB C 35.6 0 1 440 93 93 TYR N N 123.934 0.096 1 441 95 95 GLY H H 8.551 0.003 1 442 95 95 GLY C C 174.82 0.016 1 443 95 95 GLY CA C 46.66 0.073 1 444 95 95 GLY N N 104.355 0.087 1 445 96 96 ARG H H 7.834 0.004 1 446 96 96 ARG C C 177.534 0 1 447 96 96 ARG CA C 55.259 0.069 1 448 96 96 ARG CB C 37.408 0.029 1 449 96 96 ARG N N 119.581 0.05 1 450 97 97 GLY H H 9.145 0.003 1 451 97 97 GLY C C 172.088 0 1 452 97 97 GLY CA C 45.409 0.048 1 453 97 97 GLY N N 108.081 0.068 1 454 98 98 PRO C C 174.618 0 1 455 98 98 PRO CA C 64.968 0.023 1 456 98 98 PRO CB C 31.208 0 1 457 99 99 ILE H H 7.595 0.004 1 458 99 99 ILE C C 174.878 0.059 1 459 99 99 ILE CA C 58.191 0.042 1 460 99 99 ILE CB C 39.298 0.069 1 461 99 99 ILE N N 107.945 0.051 1 462 100 100 GLN H H 7.797 0.003 1 463 100 100 GLN C C 174.964 0.004 1 464 100 100 GLN CA C 56.156 0.061 1 465 100 100 GLN CB C 25.118 0.06 1 466 100 100 GLN N N 117.186 0.072 1 467 101 101 LEU H H 7.002 0.003 1 468 101 101 LEU C C 175.44 0.012 1 469 101 101 LEU CA C 56.773 0.067 1 470 101 101 LEU CB C 42.685 0.034 1 471 101 101 LEU N N 122.097 0.061 1 472 102 102 SER H H 8.684 0.003 1 473 102 102 SER C C 173.346 0.008 1 474 102 102 SER CA C 58.234 0.043 1 475 102 102 SER CB C 67.123 0.039 1 476 102 102 SER N N 121.026 0.044 1 477 103 103 TRP H H 8.615 0.004 1 478 103 103 TRP C C 178.102 0.005 1 479 103 103 TRP CA C 60.921 0.058 1 480 103 103 TRP CB C 26.572 0.077 1 481 103 103 TRP N N 108.989 0.069 1 482 104 104 ASN H H 9.162 0.003 1 483 104 104 ASN C C 175.539 0.004 1 484 104 104 ASN CA C 57.409 0.072 1 485 104 104 ASN CB C 36.607 0.08 1 486 104 104 ASN N N 121.949 0.088 1 487 105 105 TYR H H 6.569 0.004 1 488 105 105 TYR C C 176.985 0.001 1 489 105 105 TYR CA C 57.343 0.066 1 490 105 105 TYR CB C 36.387 0.032 1 491 105 105 TYR N N 110.817 0.075 1 492 106 106 ASN H H 6.686 0.004 1 493 106 106 ASN C C 176.414 0.03 1 494 106 106 ASN CA C 55.633 0.055 1 495 106 106 ASN CB C 37.28 0.04 1 496 106 106 ASN N N 122.384 0.062 1 497 107 107 TYR H H 7.858 0.004 1 498 107 107 TYR C C 178.478 0.003 1 499 107 107 TYR CA C 62.879 0.081 1 500 107 107 TYR CB C 37.339 0.081 1 501 107 107 TYR N N 118.816 0.056 1 502 108 108 GLY H H 8.444 0.002 1 503 108 108 GLY C C 174.618 0.01 1 504 108 108 GLY CA C 47.371 0.052 1 505 108 108 GLY N N 104.284 0.064 1 506 109 109 GLU H H 6.757 0.005 1 507 109 109 GLU C C 177.196 0.013 1 508 109 109 GLU CA C 59.402 0.059 1 509 109 109 GLU CB C 29.72 0.047 1 510 109 109 GLU N N 125.37 0.085 1 511 110 110 ALA H H 7.537 0.003 1 512 110 110 ALA C C 179.561 0.009 1 513 110 110 ALA CA C 54.287 0.062 1 514 110 110 ALA CB C 16.008 0.009 1 515 110 110 ALA N N 119.746 0.075 1 516 111 111 GLY H H 8.147 0.002 1 517 111 111 GLY C C 176.195 0.004 1 518 111 111 GLY CA C 48.121 0.037 1 519 111 111 GLY N N 104.387 0.072 1 520 112 112 ALA H H 7.789 0.003 1 521 112 112 ALA C C 180.482 0.009 1 522 112 112 ALA CA C 55.095 0.066 1 523 112 112 ALA CB C 18.032 0.024 1 524 112 112 ALA N N 124.218 0.068 1 525 113 113 ASP H H 7.817 0.003 1 526 113 113 ASP C C 178.588 0.004 1 527 113 113 ASP CA C 56.902 0.06 1 528 113 113 ASP CB C 40.408 0.045 1 529 113 113 ASP N N 118.56 0.072 1 530 114 114 LEU H H 8.566 0.003 1 531 114 114 LEU C C 177.112 0.005 1 532 114 114 LEU CA C 55.024 0.054 1 533 114 114 LEU CB C 43.337 0.033 1 534 114 114 LEU N N 118.085 0.057 1 535 115 115 GLY H H 7.904 0.004 1 536 115 115 GLY C C 174.344 0.054 1 537 115 115 GLY CA C 46.633 0.108 1 538 115 115 GLY N N 109.727 0.028 1 539 116 116 LEU H H 8.407 0.003 1 540 116 116 LEU C C 176.68 0.04 1 541 116 116 LEU CA C 52.541 0.06 1 542 116 116 LEU CB C 48.5 0.017 1 543 116 116 LEU N N 118.518 0.063 1 544 117 117 ASP H H 8.872 0.003 1 545 117 117 ASP C C 176.737 0 1 546 117 117 ASP CA C 52.346 0.073 1 547 117 117 ASP CB C 38.63 0.029 1 548 117 117 ASP N N 123.538 0.094 1 549 118 118 LEU H H 7.57 0.003 1 550 118 118 LEU C C 176.9 0.002 1 551 118 118 LEU CA C 55.335 0.076 1 552 118 118 LEU CB C 41.624 0.024 1 553 118 118 LEU N N 119.575 0.058 1 554 119 119 LEU H H 8.366 0.002 1 555 119 119 LEU C C 178.753 0.021 1 556 119 119 LEU CA C 57.052 0.091 1 557 119 119 LEU CB C 42.297 0.036 1 558 119 119 LEU N N 117.037 0.059 1 559 120 120 ASN H H 7.553 0.006 1 560 120 120 ASN C C 174.705 0.01 1 561 120 120 ASN CA C 53.938 0.038 1 562 120 120 ASN CB C 38.63 0.026 1 563 120 120 ASN N N 113.584 0.083 1 564 121 121 ASN H H 7.398 0.003 1 565 121 121 ASN C C 171.422 0 1 566 121 121 ASN CA C 50.254 0.046 1 567 121 121 ASN CB C 37.884 0 1 568 121 121 ASN N N 114.655 0.059 1 569 122 122 PRO C C 177.245 0 1 570 122 122 PRO CA C 65.207 0.026 1 571 122 122 PRO CB C 32.124 0.08 1 572 123 123 ASP H H 7.252 0.004 1 573 123 123 ASP CA C 56.795 0.052 1 574 123 123 ASP CB C 41.324 0.008 1 575 123 123 ASP N N 114.013 0.072 1 576 124 124 LEU H H 7.439 0.004 1 577 124 124 LEU C C 178.038 0.021 1 578 124 124 LEU CA C 57.789 0.186 1 579 124 124 LEU CB C 42.951 0.033 1 580 124 124 LEU N N 120.251 0.049 1 581 125 125 VAL H H 7.278 0.004 1 582 125 125 VAL C C 172.77 0.006 1 583 125 125 VAL CA C 65.851 0.035 1 584 125 125 VAL CB C 31.829 0.034 1 585 125 125 VAL N N 113.333 0.077 1 586 126 126 ALA H H 6.885 0.003 1 587 126 126 ALA C C 175.635 0.004 1 588 126 126 ALA CA C 51.017 0.038 1 589 126 126 ALA CB C 20.461 0.047 1 590 126 126 ALA N N 112.755 0.057 1 591 127 127 GLN H H 7.282 0.004 1 592 127 127 GLN C C 176.038 0.014 1 593 127 127 GLN CA C 55.963 0.028 1 594 127 127 GLN CB C 30.504 0.039 1 595 127 127 GLN N N 113.987 0.064 1 596 128 128 ASP H H 7.752 0.003 1 597 128 128 ASP C C 175.536 0.022 1 598 128 128 ASP CA C 52.512 0.053 1 599 128 128 ASP CB C 43.221 0.012 1 600 128 128 ASP N N 120.754 0.066 1 601 129 129 SER H H 8.908 0.004 1 602 129 129 SER C C 176.269 0.067 1 603 129 129 SER CA C 60.594 0.047 1 604 129 129 SER CB C 62.227 0.043 1 605 129 129 SER N N 121.862 0.07 1 606 130 130 THR H H 8.261 0.004 1 607 130 130 THR C C 177.156 0.037 1 608 130 130 THR CA C 67.366 0.078 1 609 130 130 THR N N 119.829 0.099 1 610 131 131 VAL H H 7.984 0.003 1 611 131 131 VAL C C 177.915 0.016 1 612 131 131 VAL CA C 67.652 0.039 1 613 131 131 VAL CB C 30.733 0.057 1 614 131 131 VAL N N 124.479 0.056 1 615 132 132 ALA H H 8.691 0.002 1 616 132 132 ALA C C 181.938 0.003 1 617 132 132 ALA CA C 56.778 0.04 1 618 132 132 ALA CB C 17.798 0.031 1 619 132 132 ALA N N 121.981 0.065 1 620 133 133 TRP H H 8.668 0.005 1 621 133 133 TRP C C 179.129 0.021 1 622 133 133 TRP CA C 60.967 0.037 1 623 133 133 TRP CB C 31.331 0.056 1 624 133 133 TRP N N 119.039 0.089 1 625 134 134 ARG H H 8.952 0.003 1 626 134 134 ARG C C 179.093 0.006 1 627 134 134 ARG CA C 61.728 0.012 1 628 134 134 ARG CB C 30.957 0.023 1 629 134 134 ARG N N 119.227 0.08 1 630 135 135 THR H H 8.622 0.004 1 631 135 135 THR C C 175.039 0.002 1 632 135 135 THR CA C 66.458 0.029 1 633 135 135 THR CB C 69.813 0.001 1 634 135 135 THR N N 108.371 0.056 1 635 136 136 ALA H H 7.339 0.003 1 636 136 136 ALA C C 179.718 0.006 1 637 136 136 ALA CA C 54.688 0.074 1 638 136 136 ALA CB C 19.934 0.053 1 639 136 136 ALA N N 123.911 0.084 1 640 137 137 LEU H H 8.176 0.003 1 641 137 137 LEU C C 177.08 0.003 1 642 137 137 LEU CA C 57.308 0.06 1 643 137 137 LEU CB C 42.577 0.006 1 644 137 137 LEU N N 120.652 0.078 1 645 138 138 TRP H H 9.104 0.003 1 646 138 138 TRP C C 176.714 0.002 1 647 138 138 TRP CA C 61.63 0.008 1 648 138 138 TRP CB C 27.873 0.001 1 649 138 138 TRP N N 120.745 0.059 1 650 139 139 PHE H H 7.802 0.002 1 651 139 139 PHE CA C 61.781 0.06 1 652 139 139 PHE CB C 40.343 0.046 1 653 139 139 PHE N N 119.63 0.037 1 654 140 140 TRP H H 7.85 0.004 1 655 140 140 TRP C C 177.989 0.016 1 656 140 140 TRP CA C 60.801 0.026 1 657 140 140 TRP CB C 30.77 0.027 1 658 140 140 TRP N N 117.336 0.073 1 659 141 141 MET H H 8.228 0.005 1 660 141 141 MET C C 179.477 0.014 1 661 141 141 MET CA C 55.003 0.061 1 662 141 141 MET CB C 29.542 0.084 1 663 141 141 MET N N 114.26 0.095 1 664 142 142 LYS H H 9.287 0.003 1 665 142 142 LYS C C 179.013 0.005 1 666 142 142 LYS CA C 57.954 0.046 1 667 142 142 LYS CB C 31.536 0.049 1 668 142 142 LYS N N 124.238 0.062 1 669 143 143 ARG H H 7.613 0.004 1 670 143 143 ARG C C 175.565 0.007 1 671 143 143 ARG CA C 54.403 0.043 1 672 143 143 ARG CB C 27.064 0.041 1 673 143 143 ARG N N 113.512 0.053 1 674 144 144 ASP H H 7.038 0.003 1 675 144 144 ASP C C 177.966 0.001 1 676 144 144 ASP CA C 55.966 0.058 1 677 144 144 ASP CB C 38.936 0.068 1 678 144 144 ASP N N 112.043 0.071 1 679 145 145 CYS H H 7.422 0.004 1 680 145 145 CYS C C 176.404 0.008 1 681 145 145 CYS CA C 62.584 0.037 1 682 145 145 CYS CB C 24.505 0.043 1 683 145 145 CYS N N 118.476 0.055 1 684 146 146 HIS H H 6.633 0.003 1 685 146 146 HIS C C 176.352 0.026 1 686 146 146 HIS CA C 58.333 0.061 1 687 146 146 HIS CB C 30.417 0.061 1 688 146 146 HIS N N 113.897 0.056 1 689 147 147 GLY H H 7.642 0.003 1 690 147 147 GLY C C 174.156 0.011 1 691 147 147 GLY CA C 46.511 0.068 1 692 147 147 GLY N N 109.518 0.083 1 693 148 148 ALA H H 6.664 0.004 1 694 148 148 ALA C C 179.57 0.015 1 695 148 148 ALA CA C 54.487 0.046 1 696 148 148 ALA CB C 16.85 0.021 1 697 148 148 ALA N N 121.939 0.054 1 698 149 149 ILE H H 7.446 0.003 1 699 149 149 ILE C C 174.145 0.003 1 700 149 149 ILE CA C 58.442 0.015 1 701 149 149 ILE CB C 39.481 0.097 1 702 149 149 ILE N N 112.95 0.092 1 703 150 150 THR H H 6.906 0.004 1 704 150 150 THR C C 172.412 0.006 1 705 150 150 THR CA C 61.863 0.028 1 706 150 150 THR CB C 68.901 0.052 1 707 150 150 THR N N 107.563 0.072 1 708 151 151 ALA H H 6.415 0.003 1 709 151 151 ALA C C 174.462 0 1 710 151 151 ALA CA C 52.04 0.047 1 711 151 151 ALA CB C 19.377 0.033 1 712 151 151 ALA N N 123.556 0.071 1 713 152 152 SER H H 7.926 0.002 1 714 152 152 SER C C 173.258 0 1 715 152 152 SER CA C 53.315 0.008 1 716 152 152 SER CB C 64.156 0 1 717 152 152 SER N N 111.103 0.074 1 718 154 154 PRO C C 178.094 0 1 719 154 154 PRO CA C 63.461 0.019 1 720 154 154 PRO CB C 32.255 0.035 1 721 155 155 SER H H 7.788 0.004 1 722 155 155 SER C C 173.525 0.03 1 723 155 155 SER CA C 55.322 0.097 1 724 155 155 SER CB C 64.03 0.052 1 725 155 155 SER N N 116.344 0.073 1 726 156 156 PHE H H 8.045 0.003 1 727 156 156 PHE C C 180.562 0.002 1 728 156 156 PHE CA C 62.59 0.025 1 729 156 156 PHE CB C 39.208 0.052 1 730 156 156 PHE N N 127.642 0.087 1 731 157 157 SER H H 8.687 0.003 1 732 157 157 SER C C 176.252 0 1 733 157 157 SER CA C 61.48 0.061 1 734 157 157 SER CB C 64.044 0 1 735 157 157 SER N N 119.088 0.049 1 736 158 158 GLY H H 7.86 0.001 1 737 158 158 GLY C C 176.295 0.053 1 738 158 158 GLY CA C 46.758 0.053 1 739 158 158 GLY N N 109.258 0.035 1 740 159 159 THR H H 7.393 0.003 1 741 159 159 THR C C 174.584 0.04 1 742 159 159 THR CA C 64.78 0.022 1 743 159 159 THR CB C 67.783 0.008 1 744 159 159 THR N N 113.074 0.061 1 745 160 160 ILE H H 6.548 0.003 1 746 160 160 ILE C C 178.219 0 1 747 160 160 ILE CA C 65.884 0.065 1 748 160 160 ILE CB C 37.432 0.024 1 749 160 160 ILE N N 123.189 0.077 1 750 161 161 ARG H H 7.994 0.004 1 751 161 161 ARG C C 179.453 0.008 1 752 161 161 ARG CA C 59.486 0.036 1 753 161 161 ARG CB C 30.124 0.142 1 754 161 161 ARG N N 117.232 0.08 1 755 162 162 ILE H H 7.29 0.004 1 756 162 162 ILE C C 177.383 0.048 1 757 162 162 ILE CA C 64.821 0.08 1 758 162 162 ILE CB C 38.933 0.077 1 759 162 162 ILE N N 119.387 0.064 1 760 163 163 ILE H H 7.89 0.003 1 761 163 163 ILE C C 177.252 0.012 1 762 163 163 ILE CA C 65.788 0.031 1 763 163 163 ILE CB C 39.013 0.004 1 764 163 163 ILE N N 119.613 0.098 1 765 164 164 ASN H H 8.694 0.002 1 766 164 164 ASN C C 176.452 0 1 767 164 164 ASN CA C 52.213 0.011 1 768 164 164 ASN CB C 39.192 0.036 1 769 164 164 ASN N N 114.896 0.072 1 770 165 165 GLY H H 7.847 0.001 1 771 165 165 GLY C C 175.57 0.016 1 772 165 165 GLY CA C 49.383 0.034 1 773 165 165 GLY N N 109.423 0.058 1 774 166 166 GLY H H 8.727 0.004 1 775 166 166 GLY C C 174.797 0.003 1 776 166 166 GLY CA C 46.78 0.084 1 777 166 166 GLY N N 107.86 0.051 1 778 167 167 LEU H H 6.953 0.003 1 779 167 167 LEU C C 177.573 0.016 1 780 167 167 LEU CA C 54.779 0.095 1 781 167 167 LEU CB C 43.655 0.069 1 782 167 167 LEU N N 117.151 0.085 1 783 168 168 GLU H H 7.453 0.006 1 784 168 168 GLU C C 176.37 0.005 1 785 168 168 GLU CA C 57.744 0.087 1 786 168 168 GLU CB C 32.508 0 1 787 168 168 GLU N N 114.149 0.066 1 788 169 169 CYS H H 7.993 0.002 1 789 169 169 CYS C C 175.845 0.008 1 790 169 169 CYS CA C 51.04 0.052 1 791 169 169 CYS CB C 36.872 0.038 1 792 169 169 CYS N N 113.861 0.066 1 793 170 170 ASN H H 10.415 0.003 1 794 170 170 ASN C C 174.699 0 1 795 170 170 ASN CA C 54.547 0.04 1 796 170 170 ASN CB C 37.43 0.087 1 797 170 170 ASN N N 120.392 0.102 1 798 171 171 GLN H H 8.422 0.002 1 799 171 171 GLN CA C 51.933 0.033 1 800 171 171 GLN CB C 29.162 0 1 801 171 171 GLN N N 116.703 0.063 1 802 172 172 PRO C C 177.595 0.009 1 803 172 172 PRO CA C 62.124 0.016 1 804 172 172 PRO CB C 32.149 0.055 1 805 173 173 ALA H H 8.796 0.003 1 806 173 173 ALA C C 178.973 0.01 1 807 173 173 ALA CA C 53.557 0.035 1 808 173 173 ALA CB C 17.6 0.039 1 809 173 173 ALA N N 127.219 0.075 1 810 174 174 GLY H H 8.749 0.002 1 811 174 174 GLY C C 173.854 0.003 1 812 174 174 GLY CA C 45.306 0.031 1 813 174 174 GLY N N 111.71 0.071 1 814 175 175 SER H H 7.812 0.004 1 815 175 175 SER C C 174.896 0.037 1 816 175 175 SER CA C 57.914 0.026 1 817 175 175 SER CB C 65.633 0.019 1 818 175 175 SER N N 115.076 0.074 1 819 176 176 ILE H H 8.844 0.003 1 820 176 176 ILE C C 178.287 0.009 1 821 176 176 ILE CA C 64.308 0.028 1 822 176 176 ILE CB C 37.596 0.031 1 823 176 176 ILE N N 121.869 0.073 1 824 177 177 GLY H H 8.875 0.003 1 825 177 177 GLY C C 175.073 0.006 1 826 177 177 GLY CA C 47.347 0.057 1 827 177 177 GLY N N 108.088 0.051 1 828 178 178 ASN H H 7.154 0.004 1 829 178 178 ASN C C 176.202 0.008 1 830 178 178 ASN CA C 57.298 0.078 1 831 178 178 ASN CB C 41.988 0.018 1 832 178 178 ASN N N 118.738 0.081 1 833 179 179 MET H H 8.283 0.003 1 834 179 179 MET C C 178.773 0.003 1 835 179 179 MET CA C 58.665 0.005 1 836 179 179 MET CB C 32.112 0.012 1 837 179 179 MET N N 117.275 0.06 1 838 180 180 GLN H H 7.812 0.003 1 839 180 180 GLN C C 176.456 0.03 1 840 180 180 GLN CA C 59.68 0.046 1 841 180 180 GLN CB C 27.567 0.066 1 842 180 180 GLN N N 119.973 0.056 1 843 181 181 MET H H 7.626 0.003 1 844 181 181 MET C C 178.41 0.008 1 845 181 181 MET CA C 60.457 0.093 1 846 181 181 MET CB C 29.46 0.08 1 847 181 181 MET N N 121.656 0.055 1 848 182 182 GLU H H 8.31 0.002 1 849 182 182 GLU C C 179.67 0.004 1 850 182 182 GLU CA C 58.377 0.086 1 851 182 182 GLU CB C 28.946 0.06 1 852 182 182 GLU N N 116.325 0.066 1 853 183 183 ASN H H 8.117 0.004 1 854 183 183 ASN C C 176.241 0.008 1 855 183 183 ASN CA C 55.417 0.045 1 856 183 183 ASN CB C 37.036 0.006 1 857 183 183 ASN N N 120.166 0.042 1 858 184 184 ARG H H 7.62 0.002 1 859 184 184 ARG C C 177.856 0.006 1 860 184 184 ARG CA C 60.921 0.011 1 861 184 184 ARG CB C 29.713 0.016 1 862 184 184 ARG N N 117.772 0.052 1 863 185 185 VAL H H 7.641 0.002 1 864 185 185 VAL C C 179.136 0.015 1 865 185 185 VAL CA C 67.224 0.004 1 866 185 185 VAL CB C 31.585 0.037 1 867 185 185 VAL N N 117.47 0.043 1 868 186 186 THR H H 8.876 0.004 1 869 186 186 THR C C 175.378 0 1 870 186 186 THR CA C 67.234 0.405 1 871 186 186 THR CB C 68.089 0 1 872 186 186 THR N N 121.687 0.064 1 873 187 187 TYR H H 7.998 0.002 1 874 187 187 TYR C C 176.251 0.02 1 875 187 187 TYR CA C 57.989 0.095 1 876 187 187 TYR CB C 36.788 0 1 877 187 187 TYR N N 120.34 0.051 1 878 188 188 TYR H H 8.316 0.003 1 879 188 188 TYR C C 177.933 0.004 1 880 188 188 TYR CA C 60.197 0.026 1 881 188 188 TYR CB C 39.357 0.029 1 882 188 188 TYR N N 117.264 0.07 1 883 189 189 THR H H 8.457 0.003 1 884 189 189 THR C C 177.601 0.004 1 885 189 189 THR CA C 66.752 0.044 1 886 189 189 THR CB C 68.593 0.022 1 887 189 189 THR N N 111.473 0.078 1 888 190 190 GLN H H 8.265 0.002 1 889 190 190 GLN C C 179.025 0.014 1 890 190 190 GLN CA C 65.795 0 1 891 190 190 GLN CB C 27.64 0.019 1 892 190 190 GLN N N 124.233 0.079 1 893 191 191 PHE H H 8.579 0.002 1 894 191 191 PHE C C 179.332 0.016 1 895 191 191 PHE CA C 57.22 0.158 1 896 191 191 PHE CB C 35.518 0.02 1 897 191 191 PHE N N 122.568 0.077 1 898 192 192 CYS H H 8.494 0.003 1 899 192 192 CYS C C 177.262 0.001 1 900 192 192 CYS CA C 65.573 0.023 1 901 192 192 CYS CB C 25.807 0.054 1 902 192 192 CYS N N 118.796 0.11 1 903 193 193 GLN H H 7.815 0.005 1 904 193 193 GLN C C 180.195 0.007 1 905 193 193 GLN CA C 59.367 0.153 1 906 193 193 GLN CB C 27.523 0.096 1 907 193 193 GLN N N 119.996 0.087 1 908 194 194 THR H H 8.237 0.004 1 909 194 194 THR C C 176.242 0.019 1 910 194 194 THR CA C 67.044 0.016 1 911 194 194 THR CB C 69.171 0.003 1 912 194 194 THR N N 117.835 0.089 1 913 195 195 LEU H H 7.586 0.003 1 914 195 195 LEU C C 175.876 0 1 915 195 195 LEU CA C 54.777 0.077 1 916 195 195 LEU CB C 42.545 0.014 1 917 195 195 LEU N N 115.959 0.085 1 918 196 196 GLY H H 7.989 0.002 1 919 196 196 GLY C C 173.804 0.003 1 920 196 196 GLY CA C 46.656 0.07 1 921 196 196 GLY N N 109.911 0.055 1 922 197 197 VAL H H 7.821 0.003 1 923 197 197 VAL C C 172.396 0 1 924 197 197 VAL CA C 58.08 0.036 1 925 197 197 VAL CB C 36.159 0.058 1 926 197 197 VAL N N 118.201 0.066 1 927 198 198 ASP H H 8.347 0.004 1 928 198 198 ASP C C 174.969 0 1 929 198 198 ASP CA C 51.53 0 1 930 198 198 ASP N N 128.982 0.099 1 931 199 199 PRO C C 178.439 0 1 932 199 199 PRO CA C 63.348 0.011 1 933 199 199 PRO CB C 33.754 0 1 934 200 200 GLY H H 8.129 0.003 1 935 200 200 GLY C C 173.168 0.014 1 936 200 200 GLY CA C 43.361 0.022 1 937 200 200 GLY N N 107.156 0.067 1 938 201 201 THR H H 7.755 0.002 1 939 201 201 THR C C 176.007 0.002 1 940 201 201 THR CA C 61.643 0.093 1 941 201 201 THR CB C 69.671 0.029 1 942 201 201 THR N N 104.66 0.073 1 943 202 202 ASP H H 8.546 0.004 1 944 202 202 ASP C C 175.363 0.005 1 945 202 202 ASP CA C 52.852 0.064 1 946 202 202 ASP CB C 39.033 0.043 1 947 202 202 ASP N N 125.807 0.073 1 948 203 203 LEU H H 7.854 0.002 1 949 203 203 LEU C C 174.151 0.008 1 950 203 203 LEU CA C 57.164 0.055 1 951 203 203 LEU CB C 44.895 0.026 1 952 203 203 LEU N N 122.607 0.055 1 953 204 204 ARG H H 7.708 0.004 1 954 204 204 ARG C C 176.21 0.001 1 955 204 204 ARG CA C 55.147 0.032 1 956 204 204 ARG CB C 32.914 0.099 1 957 204 204 ARG N N 111.706 0.066 1 958 205 205 CYS H H 7.492 0.003 1 959 205 205 CYS C C 178.066 0 1 960 205 205 CYS CA C 56.801 0.007 1 961 205 205 CYS CB C 47.263 0 1 962 205 205 CYS N N 119.962 0.072 1 stop_ save_