data_30682 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of acrorhagin I from the sea anemone Actinia equina ; _BMRB_accession_number 30682 _BMRB_flat_file_name bmr30682.str _Entry_type original _Submission_date 2019-11-06 _Accession_date 2019-11-06 _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 Krishnarjuna B. . . 2 Sunanda P. . . 3 Norton R. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 "13C chemical shifts" 188 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-13 original BMRB . stop_ _Original_release_date 2019-11-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the acrorhagin I from the sea anemone Actinia equina ; _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 Krishnarjuna B. . . 2 Norton R. S. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 U-actitoxin-Aeq5a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5672.312 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; SSTPDGTWVKCRHDCFTKYK SCQMSDSCHDEQSCHQCHVK HTDCVNTGCP ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 THR 4 PRO 5 ASP 6 GLY 7 THR 8 TRP 9 VAL 10 LYS 11 CYS 12 ARG 13 HIS 14 ASP 15 CYS 16 PHE 17 THR 18 LYS 19 TYR 20 LYS 21 SER 22 CYS 23 GLN 24 MET 25 SER 26 ASP 27 SER 28 CYS 29 HIS 30 ASP 31 GLU 32 GLN 33 SER 34 CYS 35 HIS 36 GLN 37 CYS 38 HIS 39 VAL 40 LYS 41 HIS 42 THR 43 ASP 44 CYS 45 VAL 46 ASN 47 THR 48 GLY 49 CYS 50 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $entity_1 'Beadlet anemone' 6106 Eukaryota Metazoa Actinia equina acrorhagi 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 $entity_1 'recombinant technology' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 dioxane C 13 'methylene protons' ppm 3.75 external indirect . . . 0.251449531 dioxane H 1 'methylene protons' ppm 3.75 external direct . . . 1.0 dioxane N 15 'methylene protons' ppm 3.75 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HBHA(CO)NH' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 SER HA H 4.555 0.001 1 2 2 2 SER HB2 H 3.862 0.001 1 3 2 2 SER HB3 H 3.862 0.001 1 4 2 2 SER C C 173.831 0.000 1 5 2 2 SER CA C 58.550 0.000 1 6 2 2 SER CB C 64.037 0.000 1 7 3 3 THR H H 8.297 0.002 1 8 3 3 THR HA H 4.564 0.002 1 9 3 3 THR HB H 4.123 0.002 1 10 3 3 THR HG2 H 1.235 0.004 1 11 3 3 THR CA C 60.003 0.043 1 12 3 3 THR CB C 69.910 0.032 1 13 3 3 THR CG2 C 21.556 0.069 1 14 3 3 THR N N 118.416 0.012 1 15 4 4 PRO HA H 4.245 0.002 1 16 4 4 PRO HB2 H 1.905 0.007 2 17 4 4 PRO HB3 H 1.825 0.006 2 18 4 4 PRO HG2 H 1.814 0.001 2 19 4 4 PRO HG3 H 1.698 0.004 2 20 4 4 PRO HD2 H 3.594 0.005 2 21 4 4 PRO HD3 H 3.708 0.005 2 22 4 4 PRO C C 176.234 0.000 1 23 4 4 PRO CA C 63.176 0.167 1 24 4 4 PRO CB C 32.158 0.049 1 25 4 4 PRO CG C 27.341 0.001 1 26 4 4 PRO CD C 50.983 0.161 1 27 5 5 ASP H H 8.408 0.002 1 28 5 5 ASP HA H 4.628 0.003 1 29 5 5 ASP HB2 H 2.880 0.004 2 30 5 5 ASP HB3 H 2.763 0.003 2 31 5 5 ASP C C 176.894 0.000 1 32 5 5 ASP CA C 54.203 0.054 1 33 5 5 ASP CB C 41.991 0.042 1 34 5 5 ASP N N 121.408 0.057 1 35 6 6 GLY H H 8.705 0.003 1 36 6 6 GLY HA2 H 4.047 0.006 1 37 6 6 GLY HA3 H 4.047 0.006 1 38 6 6 GLY C C 176.362 0.000 1 39 6 6 GLY CA C 47.070 0.012 1 40 6 6 GLY N N 109.054 0.036 1 41 7 7 THR H H 8.358 0.002 1 42 7 7 THR HA H 4.082 0.006 1 43 7 7 THR HB H 4.397 0.004 1 44 7 7 THR HG2 H 1.354 0.009 1 45 7 7 THR C C 175.962 0.000 1 46 7 7 THR CA C 65.810 0.071 1 47 7 7 THR CB C 68.812 0.035 1 48 7 7 THR CG2 C 22.167 0.047 1 49 7 7 THR N N 117.075 0.076 1 50 8 8 TRP H H 8.224 0.002 1 51 8 8 TRP HA H 4.295 0.004 1 52 8 8 TRP HB2 H 3.654 0.003 2 53 8 8 TRP HB3 H 3.438 0.001 2 54 8 8 TRP HD1 H 7.347 0.005 1 55 8 8 TRP HE1 H 9.816 0.003 1 56 8 8 TRP HZ2 H 7.110 0.003 1 57 8 8 TRP HH2 H 7.380 0.003 1 58 8 8 TRP C C 177.820 0.000 1 59 8 8 TRP CA C 62.621 0.040 1 60 8 8 TRP CB C 30.041 0.038 1 61 8 8 TRP N N 126.860 0.025 1 62 8 8 TRP NE1 N 129.720 0.017 1 63 9 9 VAL H H 8.367 0.002 1 64 9 9 VAL HA H 3.607 0.002 1 65 9 9 VAL HB H 2.208 0.003 1 66 9 9 VAL HG1 H 1.327 0.004 2 67 9 9 VAL HG2 H 1.029 0.006 2 68 9 9 VAL C C 178.606 0.000 1 69 9 9 VAL CA C 66.867 0.050 1 70 9 9 VAL CB C 32.397 0.091 1 71 9 9 VAL CG1 C 23.056 0.032 2 72 9 9 VAL CG2 C 21.333 0.001 2 73 9 9 VAL N N 118.227 0.020 1 74 10 10 LYS H H 8.064 0.002 1 75 10 10 LYS HA H 4.147 0.005 1 76 10 10 LYS HB2 H 1.933 0.000 1 77 10 10 LYS HB3 H 1.933 0.000 1 78 10 10 LYS HG2 H 1.465 0.007 2 79 10 10 LYS HG3 H 1.544 0.001 2 80 10 10 LYS HD2 H 1.678 0.002 2 81 10 10 LYS HD3 H 1.768 0.003 2 82 10 10 LYS HE2 H 3.041 0.004 1 83 10 10 LYS HE3 H 3.041 0.004 1 84 10 10 LYS C C 177.673 0.000 1 85 10 10 LYS CA C 59.809 0.210 1 86 10 10 LYS CB C 32.537 0.007 1 87 10 10 LYS CG C 25.147 0.116 1 88 10 10 LYS CD C 29.146 0.000 1 89 10 10 LYS CE C 42.082 0.168 1 90 10 10 LYS N N 121.369 0.039 1 91 11 11 CYS H H 8.062 0.001 1 92 11 11 CYS HA H 4.391 0.005 1 93 11 11 CYS HB2 H 3.398 0.002 2 94 11 11 CYS HB3 H 3.263 0.004 2 95 11 11 CYS C C 176.119 0.000 1 96 11 11 CYS CA C 59.225 0.003 1 97 11 11 CYS CB C 38.973 0.017 1 98 11 11 CYS N N 120.199 0.036 1 99 12 12 ARG H H 8.378 0.003 1 100 12 12 ARG HA H 3.633 0.003 1 101 12 12 ARG HB2 H 1.842 0.003 2 102 12 12 ARG HB3 H 1.517 0.003 2 103 12 12 ARG HG2 H 0.454 0.005 2 104 12 12 ARG HG3 H 0.743 0.006 2 105 12 12 ARG HD2 H 2.785 0.008 1 106 12 12 ARG HD3 H 2.786 0.008 1 107 12 12 ARG HE H 6.375 0.004 1 108 12 12 ARG C C 180.171 0.000 1 109 12 12 ARG CA C 57.930 0.028 1 110 12 12 ARG CB C 29.276 0.011 1 111 12 12 ARG CG C 25.195 0.000 1 112 12 12 ARG CD C 42.535 0.000 1 113 12 12 ARG N N 122.433 0.048 1 114 12 12 ARG NE N 84.4 0.033 1 115 13 13 HIS H H 8.533 0.003 1 116 13 13 HIS HA H 4.549 0.004 1 117 13 13 HIS HB2 H 3.375 0.003 2 118 13 13 HIS HB3 H 3.456 0.000 2 119 13 13 HIS HD2 H 7.339 0.003 1 120 13 13 HIS HE1 H 8.365 0.001 1 121 13 13 HIS C C 177.362 0.003 1 122 13 13 HIS CA C 59.650 0.007 1 123 13 13 HIS CB C 29.067 0.073 1 124 13 13 HIS CE1 C 137.453 0.000 1 125 13 13 HIS N N 120.845 0.042 1 126 14 14 ASP H H 9.256 0.003 1 127 14 14 ASP HA H 4.467 0.004 1 128 14 14 ASP HB2 H 2.907 0.005 2 129 14 14 ASP HB3 H 2.721 0.004 2 130 14 14 ASP C C 179.335 0.000 1 131 14 14 ASP CA C 57.762 0.058 1 132 14 14 ASP CB C 40.099 0.036 1 133 14 14 ASP N N 123.462 0.088 1 134 15 15 CYS H H 8.956 0.002 1 135 15 15 CYS HA H 4.552 0.005 1 136 15 15 CYS HB2 H 2.944 0.008 2 137 15 15 CYS HB3 H 2.770 0.004 2 138 15 15 CYS C C 178.155 0.000 1 139 15 15 CYS CA C 56.859 0.009 1 140 15 15 CYS CB C 36.712 0.091 1 141 15 15 CYS N N 116.768 0.044 1 142 16 16 PHE H H 8.522 0.004 1 143 16 16 PHE HA H 4.285 0.004 1 144 16 16 PHE HB2 H 3.571 0.002 2 145 16 16 PHE HB3 H 3.310 0.001 2 146 16 16 PHE HD1 H 7.137 0.002 1 147 16 16 PHE HD2 H 7.137 0.002 1 148 16 16 PHE HE1 H 7.237 0.002 1 149 16 16 PHE HE2 H 7.237 0.002 1 150 16 16 PHE C C 176.391 0.003 1 151 16 16 PHE CA C 62.881 0.005 1 152 16 16 PHE CB C 38.819 0.015 1 153 16 16 PHE CD1 C 129.460 0.000 1 154 16 16 PHE CD2 C 129.460 0.000 1 155 16 16 PHE N N 124.197 0.088 1 156 17 17 THR H H 8.923 0.003 1 157 17 17 THR HA H 3.694 0.003 1 158 17 17 THR HB H 4.314 0.002 1 159 17 17 THR HG2 H 1.204 0.003 1 160 17 17 THR C C 177.402 0.043 1 161 17 17 THR CA C 67.009 0.007 1 162 17 17 THR CB C 68.634 0.035 1 163 17 17 THR CG2 C 21.858 0.066 1 164 17 17 THR N N 117.263 0.047 1 165 18 18 LYS H H 7.739 0.002 1 166 18 18 LYS HA H 4.052 0.004 1 167 18 18 LYS HB2 H 1.908 0.007 1 168 18 18 LYS HB3 H 1.908 0.007 1 169 18 18 LYS HG2 H 1.486 0.005 1 170 18 18 LYS HG3 H 1.486 0.000 1 171 18 18 LYS HD2 H 1.634 0.000 2 172 18 18 LYS HD3 H 1.716 0.001 2 173 18 18 LYS HE2 H 2.959 0.000 1 174 18 18 LYS HE3 H 2.959 0.000 1 175 18 18 LYS C C 178.471 0.000 1 176 18 18 LYS CA C 59.732 0.328 1 177 18 18 LYS CB C 32.775 0.178 1 178 18 18 LYS CG C 25.064 0.136 1 179 18 18 LYS CD C 29.302 0.005 1 180 18 18 LYS CE C 42.242 0.010 1 181 18 18 LYS N N 121.441 0.042 1 182 19 19 TYR H H 7.737 0.003 1 183 19 19 TYR HA H 4.814 0.005 1 184 19 19 TYR HB2 H 3.017 0.006 2 185 19 19 TYR HB3 H 2.908 0.005 2 186 19 19 TYR HD1 H 6.554 0.002 1 187 19 19 TYR HD2 H 6.554 0.002 1 188 19 19 TYR HE1 H 6.440 0.003 1 189 19 19 TYR HE2 H 6.440 0.003 1 190 19 19 TYR C C 176.897 0.000 1 191 19 19 TYR CA C 59.832 0.001 1 192 19 19 TYR CB C 38.057 0.005 1 193 19 19 TYR CG C 132.924 0.000 1 194 19 19 TYR CD1 C 133.375 0.000 1 195 19 19 TYR CD2 C 133.375 0.000 1 196 19 19 TYR CE1 C 117.760 0.000 1 197 19 19 TYR CE2 C 117.760 0.000 1 198 19 19 TYR N N 123.991 0.039 1 199 20 20 LYS H H 8.381 0.003 1 200 20 20 LYS HA H 3.510 0.007 1 201 20 20 LYS HB2 H 1.584 0.002 2 202 20 20 LYS HB3 H 1.498 0.002 2 203 20 20 LYS HG2 H 1.219 0.006 2 204 20 20 LYS HG3 H 1.044 0.002 2 205 20 20 LYS HD2 H 1.552 0.003 1 206 20 20 LYS HD3 H 1.552 0.003 1 207 20 20 LYS HE2 H 3.012 0.001 2 208 20 20 LYS HE3 H 2.892 0.002 2 209 20 20 LYS C C 178.940 0.000 1 210 20 20 LYS CA C 58.369 0.092 1 211 20 20 LYS CB C 30.779 0.127 1 212 20 20 LYS CG C 24.454 0.122 1 213 20 20 LYS CD C 28.011 0.000 1 214 20 20 LYS CE C 42.246 0.001 1 215 20 20 LYS N N 121.140 0.019 1 216 21 21 SER H H 7.964 0.003 1 217 21 21 SER HA H 4.074 0.007 1 218 21 21 SER HB2 H 3.885 0.004 1 219 21 21 SER HB3 H 3.885 0.004 1 220 21 21 SER C C 176.320 0.000 1 221 21 21 SER CA C 61.722 0.007 1 222 21 21 SER CB C 62.432 0.026 1 223 21 21 SER N N 113.648 0.055 1 224 22 22 CYS H H 7.974 0.004 1 225 22 22 CYS HA H 4.136 0.003 1 226 22 22 CYS HB2 H 3.495 0.004 2 227 22 22 CYS HB3 H 3.105 0.004 2 228 22 22 CYS C C 177.453 0.000 1 229 22 22 CYS CA C 60.301 0.015 1 230 22 22 CYS CB C 35.994 0.046 1 231 22 22 CYS N N 122.289 0.028 1 232 23 23 GLN H H 8.260 0.002 1 233 23 23 GLN HA H 3.831 0.003 1 234 23 23 GLN HB2 H 1.820 0.006 1 235 23 23 GLN HB3 H 1.820 0.006 1 236 23 23 GLN HG2 H 1.967 0.008 1 237 23 23 GLN HG3 H 1.968 0.008 1 238 23 23 GLN HE21 H 6.327 0.008 1 239 23 23 GLN HE22 H 6.204 0.004 1 240 23 23 GLN C C 176.713 0.015 1 241 23 23 GLN CA C 58.839 0.077 1 242 23 23 GLN CB C 29.290 0.005 1 243 23 23 GLN CG C 34.200 0.004 1 244 23 23 GLN N N 119.337 0.030 1 245 23 23 GLN NE2 N 108.052 0.012 1 246 24 24 MET H H 7.596 0.002 1 247 24 24 MET HA H 4.367 0.001 1 248 24 24 MET HB2 H 2.221 0.002 2 249 24 24 MET HB3 H 2.023 0.005 2 250 24 24 MET HG2 H 2.681 0.005 2 251 24 24 MET HG3 H 2.550 0.009 2 252 24 24 MET HE H 2.056 0.001 1 253 24 24 MET C C 175.979 0.013 1 254 24 24 MET CA C 55.917 0.004 1 255 24 24 MET CB C 32.912 0.016 1 256 24 24 MET CG C 31.929 0.029 1 257 24 24 MET CE C 16.660 0.031 1 258 24 24 MET N N 115.098 0.016 1 259 25 25 SER H H 7.563 0.003 1 260 25 25 SER HA H 4.603 0.004 1 261 25 25 SER HB2 H 4.198 0.001 1 262 25 25 SER HB3 H 4.198 0.001 1 263 25 25 SER C C 175.016 0.030 1 264 25 25 SER CA C 58.600 0.011 1 265 25 25 SER CB C 65.831 0.031 1 266 25 25 SER N N 116.072 0.027 1 267 26 26 ASP H H 8.882 0.006 1 268 26 26 ASP HA H 4.473 0.005 1 269 26 26 ASP HB2 H 2.744 0.001 1 270 26 26 ASP HB3 H 2.744 0.001 1 271 26 26 ASP C C 176.898 0.000 1 272 26 26 ASP CA C 55.993 0.013 1 273 26 26 ASP CB C 40.119 0.005 1 274 26 26 ASP N N 120.970 0.015 1 275 27 27 SER H H 8.156 0.003 1 276 27 27 SER HA H 4.398 0.003 1 277 27 27 SER HB2 H 3.912 0.002 1 278 27 27 SER HB3 H 3.912 0.002 1 279 27 27 SER C C 172.995 0.012 1 280 27 27 SER CA C 60.642 0.016 1 281 27 27 SER CB C 63.284 0.004 1 282 27 27 SER N N 114.860 0.099 1 283 28 28 CYS H H 7.650 0.004 1 284 28 28 CYS HA H 4.747 0.012 1 285 28 28 CYS HB2 H 3.277 0.005 2 286 28 28 CYS HB3 H 3.164 0.008 2 287 28 28 CYS C C 172.262 0.000 1 288 28 28 CYS CA C 54.107 0.006 1 289 28 28 CYS CB C 36.523 0.067 1 290 28 28 CYS N N 118.981 0.030 1 291 29 29 HIS H H 8.389 0.004 1 292 29 29 HIS HA H 5.075 0.005 1 293 29 29 HIS HB2 H 3.500 0.008 2 294 29 29 HIS HB3 H 3.107 0.004 2 295 29 29 HIS HD2 H 7.227 0.003 1 296 29 29 HIS HE1 H 8.543 0.002 1 297 29 29 HIS C C 172.288 0.000 1 298 29 29 HIS CA C 54.885 0.071 1 299 29 29 HIS CB C 30.063 0.018 1 300 29 29 HIS CE1 C 136.923 0.000 1 301 29 29 HIS N N 119.837 0.025 1 302 30 30 ASP H H 7.973 0.002 1 303 30 30 ASP HA H 3.839 0.004 1 304 30 30 ASP HB2 H 3.261 0.002 2 305 30 30 ASP HB3 H 2.928 0.002 2 306 30 30 ASP C C 174.435 0.001 1 307 30 30 ASP CA C 53.178 0.010 1 308 30 30 ASP CB C 39.915 0.027 1 309 30 30 ASP N N 119.565 0.017 1 310 31 31 GLU H H 8.899 0.002 1 311 31 31 GLU HA H 3.810 0.002 1 312 31 31 GLU HB2 H 1.969 0.004 1 313 31 31 GLU HB3 H 1.969 0.004 1 314 31 31 GLU HG2 H 2.195 0.002 1 315 31 31 GLU HG3 H 2.195 0.002 1 316 31 31 GLU C C 178.868 0.000 1 317 31 31 GLU CA C 61.117 0.017 1 318 31 31 GLU CB C 29.439 0.019 1 319 31 31 GLU CG C 36.465 0.012 1 320 31 31 GLU N N 119.880 0.016 1 321 32 32 GLN H H 8.548 0.001 1 322 32 32 GLN HA H 4.120 0.006 1 323 32 32 GLN HB2 H 2.149 0.003 2 324 32 32 GLN HB3 H 2.090 0.001 2 325 32 32 GLN HG2 H 2.476 0.006 1 326 32 32 GLN HG3 H 2.476 0.006 1 327 32 32 GLN HE21 H 7.641 0.001 1 328 32 32 GLN HE22 H 6.871 0.003 1 329 32 32 GLN C C 178.836 0.000 1 330 32 32 GLN CA C 59.537 0.007 1 331 32 32 GLN CB C 28.311 0.008 1 332 32 32 GLN CG C 34.059 0.020 1 333 32 32 GLN N N 118.530 0.053 1 334 32 32 GLN NE2 N 112.230 0.007 1 335 33 33 SER H H 8.765 0.002 1 336 33 33 SER HA H 4.238 0.004 1 337 33 33 SER HB2 H 3.765 0.001 1 338 33 33 SER HB3 H 3.765 0.001 1 339 33 33 SER C C 178.289 0.000 1 340 33 33 SER CA C 61.608 0.018 1 341 33 33 SER CB C 62.149 0.043 1 342 33 33 SER N N 117.600 0.023 1 343 34 34 CYS H H 8.472 0.002 1 344 34 34 CYS HA H 4.443 0.001 1 345 34 34 CYS HB2 H 3.292 0.002 1 346 34 34 CYS HB3 H 3.292 0.002 1 347 34 34 CYS C C 177.226 0.000 1 348 34 34 CYS CA C 60.103 0.019 1 349 34 34 CYS CB C 43.990 0.021 1 350 34 34 CYS N N 121.689 0.053 1 351 35 35 HIS H H 8.304 0.001 1 352 35 35 HIS HA H 4.648 0.005 1 353 35 35 HIS HB2 H 3.479 0.004 1 354 35 35 HIS HB3 H 3.479 0.004 1 355 35 35 HIS HD2 H 7.249 0.002 1 356 35 35 HIS HE1 H 8.282 0.001 1 357 35 35 HIS C C 177.398 0.000 1 358 35 35 HIS CA C 59.644 0.030 1 359 35 35 HIS CB C 28.711 0.043 1 360 35 35 HIS CE1 C 137.310 0.000 1 361 35 35 HIS N N 120.861 0.050 1 362 36 36 GLN H H 8.055 0.002 1 363 36 36 GLN HA H 4.081 0.003 1 364 36 36 GLN HB2 H 2.237 0.002 2 365 36 36 GLN HB3 H 2.348 0.002 2 366 36 36 GLN HG2 H 2.592 0.005 1 367 36 36 GLN HG3 H 2.592 0.005 1 368 36 36 GLN HE21 H 7.021 0.001 1 369 36 36 GLN HE22 H 7.680 0.001 1 370 36 36 GLN C C 178.176 0.016 1 371 36 36 GLN CA C 58.729 0.057 1 372 36 36 GLN CB C 27.816 0.014 1 373 36 36 GLN CG C 33.725 0.073 1 374 36 36 GLN N N 117.614 0.022 1 375 36 36 GLN NE2 N 112.493 0.009 1 376 37 37 CYS H H 7.790 0.004 1 377 37 37 CYS HA H 4.559 0.001 1 378 37 37 CYS HB2 H 3.331 0.007 2 379 37 37 CYS HB3 H 3.131 0.002 2 380 37 37 CYS C C 178.218 0.015 1 381 37 37 CYS CA C 56.221 0.021 1 382 37 37 CYS CB C 35.636 0.016 1 383 37 37 CYS N N 115.695 0.027 1 384 38 38 HIS H H 7.673 0.002 1 385 38 38 HIS HA H 4.329 0.005 1 386 38 38 HIS HB2 H 3.478 0.002 2 387 38 38 HIS HB3 H 3.379 0.002 2 388 38 38 HIS HD2 H 7.049 0.002 1 389 38 38 HIS HE1 H 8.083 0.001 1 390 38 38 HIS C C 176.886 0.000 1 391 38 38 HIS CA C 59.801 0.018 1 392 38 38 HIS CB C 29.617 0.012 1 393 38 38 HIS CE1 C 138.273 0.000 1 394 38 38 HIS N N 121.653 0.017 1 395 39 39 VAL H H 7.901 0.003 1 396 39 39 VAL HA H 3.572 0.004 1 397 39 39 VAL HB H 2.069 0.001 1 398 39 39 VAL HG1 H 0.934 0.002 2 399 39 39 VAL HG2 H 0.813 0.003 2 400 39 39 VAL C C 178.468 0.000 1 401 39 39 VAL CA C 66.720 0.020 1 402 39 39 VAL CB C 32.051 0.016 1 403 39 39 VAL CG1 C 21.106 0.003 2 404 39 39 VAL CG2 C 22.148 0.004 2 405 39 39 VAL N N 121.808 0.076 1 406 40 40 LYS H H 8.139 0.002 1 407 40 40 LYS HA H 4.109 0.002 1 408 40 40 LYS HB2 H 1.897 0.008 1 409 40 40 LYS HB3 H 1.898 0.008 1 410 40 40 LYS HG2 H 1.598 0.003 1 411 40 40 LYS HG3 H 1.598 0.003 1 412 40 40 LYS HD2 H 1.650 0.001 2 413 40 40 LYS HD3 H 1.687 0.051 2 414 40 40 LYS HE2 H 2.939 0.012 1 415 40 40 LYS HE3 H 2.939 0.012 1 416 40 40 LYS C C 179.099 0.002 1 417 40 40 LYS CA C 59.328 0.010 1 418 40 40 LYS CB C 32.548 0.015 1 419 40 40 LYS CG C 26.017 0.000 1 420 40 40 LYS CD C 29.147 0.003 1 421 40 40 LYS CE C 42.206 0.000 1 422 40 40 LYS N N 117.676 0.033 1 423 41 41 HIS H H 7.806 0.002 1 424 41 41 HIS HA H 4.705 0.003 1 425 41 41 HIS HB2 H 3.147 0.002 2 426 41 41 HIS HB3 H 2.939 0.003 2 427 41 41 HIS HD2 H 6.749 0.002 1 428 41 41 HIS HE1 H 7.625 0.001 1 429 41 41 HIS C C 176.493 0.000 1 430 41 41 HIS CA C 60.454 0.023 1 431 41 41 HIS CB C 29.701 0.006 1 432 41 41 HIS CD2 C 121.553 0.000 1 433 41 41 HIS CE1 C 138.224 0.000 1 434 41 41 HIS N N 121.981 0.045 1 435 42 42 THR H H 8.387 0.002 1 436 42 42 THR HA H 3.662 0.004 1 437 42 42 THR HB H 4.280 0.004 1 438 42 42 THR HG2 H 1.178 0.005 1 439 42 42 THR C C 175.727 0.000 1 440 42 42 THR CA C 66.575 0.050 1 441 42 42 THR CB C 68.770 0.013 1 442 42 42 THR CG2 C 22.133 0.005 1 443 42 42 THR N N 117.663 0.027 1 444 43 43 ASP H H 8.015 0.001 1 445 43 43 ASP HA H 4.362 0.003 1 446 43 43 ASP HB2 H 2.650 0.004 1 447 43 43 ASP HB3 H 2.651 0.004 1 448 43 43 ASP C C 177.453 0.000 1 449 43 43 ASP CA C 57.789 0.034 1 450 43 43 ASP CB C 40.968 0.006 1 451 43 43 ASP N N 120.720 0.035 1 452 44 44 CYS H H 8.164 0.003 1 453 44 44 CYS HA H 4.074 0.005 1 454 44 44 CYS HB2 H 3.489 0.005 2 455 44 44 CYS HB3 H 3.151 0.005 2 456 44 44 CYS C C 177.403 0.000 1 457 44 44 CYS CA C 60.915 0.032 1 458 44 44 CYS CB C 37.202 0.021 1 459 44 44 CYS N N 122.145 0.066 1 460 45 45 VAL H H 8.099 0.001 1 461 45 45 VAL HA H 3.745 0.005 1 462 45 45 VAL HB H 1.847 0.003 1 463 45 45 VAL HG1 H 0.652 0.004 1 464 45 45 VAL HG2 H 0.652 0.004 1 465 45 45 VAL C C 177.923 0.000 1 466 45 45 VAL CA C 64.965 0.036 1 467 45 45 VAL CB C 31.771 0.012 1 468 45 45 VAL CG1 C 22.135 0.007 1 469 45 45 VAL CG2 C 22.135 0.007 1 470 45 45 VAL N N 119.330 0.030 1 471 46 46 ASN H H 8.545 0.002 1 472 46 46 ASN HA H 4.361 0.004 1 473 46 46 ASN HB2 H 2.942 0.003 2 474 46 46 ASN HB3 H 2.748 0.001 2 475 46 46 ASN HD21 H 7.643 0.002 1 476 46 46 ASN HD22 H 6.879 0.003 1 477 46 46 ASN C C 177.520 0.000 1 478 46 46 ASN CA C 56.006 0.008 1 479 46 46 ASN CB C 37.901 0.006 1 480 46 46 ASN N N 118.072 0.025 1 481 46 46 ASN ND2 N 111.560 0.059 1 482 47 47 THR H H 7.921 0.005 1 483 47 47 THR HA H 4.177 0.005 1 484 47 47 THR HB H 4.179 0.002 1 485 47 47 THR HG2 H 1.244 0.002 1 486 47 47 THR C C 175.671 0.029 1 487 47 47 THR CA C 64.776 0.015 1 488 47 47 THR CB C 69.674 0.015 1 489 47 47 THR CG2 C 21.479 0.000 1 490 47 47 THR N N 110.489 0.067 1 491 48 48 GLY H H 7.501 0.003 1 492 48 48 GLY HA2 H 4.359 0.003 2 493 48 48 GLY HA3 H 3.927 0.006 2 494 48 48 GLY C C 174.303 0.000 1 495 48 48 GLY CA C 47.038 0.020 1 496 48 48 GLY N N 106.692 0.075 1 497 49 49 CYS H H 9.070 0.001 1 498 49 49 CYS HA H 5.123 0.003 1 499 49 49 CYS HB2 H 3.038 0.004 2 500 49 49 CYS HB3 H 2.462 0.005 2 501 49 49 CYS CA C 54.184 0.046 1 502 49 49 CYS CB C 39.705 0.026 1 503 49 49 CYS N N 115.586 0.036 1 504 50 50 PRO HA H 4.240 0.000 1 505 50 50 PRO HB2 H 2.347 0.000 2 506 50 50 PRO HB3 H 2.058 0.000 2 507 50 50 PRO HG2 H 2.080 0.000 2 508 50 50 PRO HG3 H 2.045 0.000 2 509 50 50 PRO HD2 H 3.703 0.003 2 510 50 50 PRO HD3 H 3.591 0.001 2 511 50 50 PRO CA C 65.590 0.010 1 512 50 50 PRO CD C 50.444 0.010 1 stop_ save_