data_18946 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the insecticidal spider-venom peptide Aps III ; _BMRB_accession_number 18946 _BMRB_flat_file_name bmr18946.str _Entry_type original _Submission_date 2013-01-10 _Accession_date 2013-01-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Aps III' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 King Glenn F. . 2 Bende Niraj S. . 3 Mobli Mehdi . . 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" 136 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 original author . stop_ _Original_release_date 2013-03-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The insecticidal toxin Aps III is an atypical knottin peptide that potently blocks insect voltage-gated sodium channels ; _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 Bende Niraj S. . 2 Kang Eunji . . 3 Herzig Volker . . 4 Mobli Mehdi . . 5 Bosmans Frank . . 6 Nicholson Graham M. . 7 King Glenn F. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Identification of insecticidal peptides from venom of the trap-door spider, Aptostichus schlingeri (Ctenizidae)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 1440641 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Skinner W S. . 2 Dennis P A. . 3 Li J P. . 4 Quistad G ZB . stop_ _Journal_abbreviation Toxicon _Journal_name_full . _Journal_volume 30 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1043 _Page_last 1050 _Year 1992 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name As1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label As1a $As1a 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_As1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common As1a _Molecular_mass 3859.327 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; SCNSKGTPCTNADECCGGKC AYNVWNCIGGGCSKTCGY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 CYS 3 3 ASN 4 4 SER 5 5 LYS 6 6 GLY 7 7 THR 8 8 PRO 9 9 CYS 10 10 THR 11 11 ASN 12 12 ALA 13 13 ASP 14 14 GLU 15 15 CYS 16 16 CYS 17 17 GLY 18 18 GLY 19 19 LYS 20 20 CYS 21 21 ALA 22 22 TYR 23 23 ASN 24 24 VAL 25 25 TRP 26 26 ASN 27 27 CYS 28 28 ILE 29 29 GLY 30 30 GLY 31 31 GLY 32 32 CYS 33 33 SER 34 34 LYS 35 35 THR 36 36 CYS 37 37 GLY 38 38 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M36 "Solution Structure Of The Insecticidal Spider-venom Peptide Aps Iii" 97.37 38 100.00 100.00 1.59e-15 GB AAB24051 "aptotoxin III, Aps III=insecticidal peptide [Aptostichus schlingeri=trap-door spiders, venom, Peptide, 37 aa]" 97.37 37 100.00 100.00 6.21e-16 SP P49268 "RecName: Full=Mu-cyrtautoxin-As1a; Short=Mu-CUTX-As1a; AltName: Full=Aptotoxin III; Short=Aps III; AltName: Full=Aptotoxin-3; S" 97.37 37 100.00 100.00 6.21e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $As1a Spiders 12944 Eukaryota Metazoa Apomastus schlingeri 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 $As1a 'recombinant technology' . Escherichia coli . pLic-C 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 $As1a 450 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $As1a 450 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'Secondary structure assignment' stop_ _Details . save_ save_MolProbity _Saveframe_category software _Name MolProbity _Version . loop_ _Vendor _Address _Electronic_address 'Davis IW et al.' 'Department of Biochemistry, Duke University, Durham, NC, USA.' . stop_ loop_ _Task 'Analysis of stereochemical quality' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Estimation of dihedral angles' stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name 'Rowland NMR Toolkit' _Version . loop_ _Vendor _Address _Electronic_address 'Hoch, Stern et al.' . . stop_ loop_ _Task 'NMR data transformation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_4D_HC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 4.773 internal indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal 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 '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '4D HC(CO)NH' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name As1a _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 SER HA H 4.204 0.02 1 2 1 1 SER HB2 H 3.997 0.02 1 3 1 1 SER HB3 H 3.997 0.02 1 4 1 1 SER CB C 63.442 0.30 1 5 2 2 CYS HA H 4.714 0.02 1 6 2 2 CYS HB2 H 3.178 0.02 2 7 2 2 CYS HB3 H 2.877 0.02 2 8 2 2 CYS C C 173.194 0.30 1 9 2 2 CYS CA C 54.527 0.30 1 10 2 2 CYS CB C 42.266 0.30 1 11 3 3 ASN H H 9.165 0.02 1 12 3 3 ASN HA H 5.231 0.02 1 13 3 3 ASN HB2 H 3.053 0.02 2 14 3 3 ASN HB3 H 2.817 0.02 2 15 3 3 ASN HD21 H 8.003 0.02 2 16 3 3 ASN HD22 H 7.013 0.02 2 17 3 3 ASN C C 175.422 0.30 1 18 3 3 ASN CA C 52.515 0.30 1 19 3 3 ASN CB C 39.858 0.30 1 20 3 3 ASN N N 118.989 0.20 1 21 3 3 ASN ND2 N 114.264 0.20 1 22 4 4 SER H H 8.840 0.02 1 23 4 4 SER HA H 4.368 0.02 1 24 4 4 SER HB2 H 3.993 0.02 1 25 4 4 SER HB3 H 3.993 0.02 1 26 4 4 SER C C 174.380 0.30 1 27 4 4 SER CA C 58.144 0.30 1 28 4 4 SER CB C 64.959 0.30 1 29 4 4 SER N N 118.061 0.20 1 30 5 5 LYS H H 8.570 0.02 1 31 5 5 LYS HA H 3.793 0.02 1 32 5 5 LYS HB2 H 1.772 0.02 2 33 5 5 LYS HB3 H 1.678 0.02 2 34 5 5 LYS HG2 H 1.288 0.02 1 35 5 5 LYS HG3 H 1.288 0.02 1 36 5 5 LYS HD2 H 1.505 0.02 2 37 5 5 LYS HD3 H 1.512 0.02 2 38 5 5 LYS HE2 H 2.852 0.02 2 39 5 5 LYS HE3 H 2.822 0.02 2 40 5 5 LYS C C 176.787 0.30 1 41 5 5 LYS CA C 57.710 0.30 1 42 5 5 LYS CB C 32.685 0.30 1 43 5 5 LYS CG C 23.940 0.30 1 44 5 5 LYS CD C 29.809 0.30 1 45 5 5 LYS CE C 42.024 0.30 1 46 5 5 LYS N N 123.179 0.20 1 47 6 6 GLY H H 9.218 0.02 1 48 6 6 GLY HA2 H 4.463 0.02 2 49 6 6 GLY HA3 H 3.680 0.02 2 50 6 6 GLY C C 173.787 0.30 1 51 6 6 GLY CA C 44.885 0.30 1 52 6 6 GLY N N 113.621 0.20 1 53 7 7 THR H H 7.693 0.02 1 54 7 7 THR HA H 4.470 0.02 1 55 7 7 THR HB H 3.980 0.02 1 56 7 7 THR HG1 H 5.538 0.02 1 57 7 7 THR HG2 H 1.381 0.02 1 58 7 7 THR C C 175.386 0.30 1 59 7 7 THR CA C 61.528 0.30 1 60 7 7 THR CB C 70.004 0.30 1 61 7 7 THR CG2 C 21.059 0.30 1 62 7 7 THR N N 117.669 0.20 1 63 8 8 PRO HA H 4.846 0.02 1 64 8 8 PRO HB2 H 2.392 0.02 2 65 8 8 PRO HB3 H 1.820 0.02 2 66 8 8 PRO HG2 H 2.138 0.02 2 67 8 8 PRO HG3 H 1.931 0.02 2 68 8 8 PRO HD2 H 4.094 0.02 2 69 8 8 PRO HD3 H 3.675 0.02 2 70 8 8 PRO CA C 63.715 0.30 1 71 8 8 PRO CB C 32.544 0.30 1 72 8 8 PRO CG C 28.169 0.30 1 73 8 8 PRO CD C 51.411 0.30 1 74 9 9 CYS H H 8.053 0.02 1 75 9 9 CYS HA H 4.981 0.02 1 76 9 9 CYS HB2 H 3.022 0.02 1 77 9 9 CYS HB3 H 3.266 0.02 1 78 9 9 CYS C C 172.530 0.30 1 79 9 9 CYS CA C 53.720 0.30 1 80 9 9 CYS CB C 48.546 0.30 1 81 9 9 CYS N N 117.953 0.20 1 82 10 10 THR H H 9.547 0.02 1 83 10 10 THR HA H 4.229 0.02 1 84 10 10 THR HB H 4.167 0.02 1 85 10 10 THR HG2 H 1.153 0.02 1 86 10 10 THR C C 173.661 0.30 1 87 10 10 THR CA C 63.650 0.30 1 88 10 10 THR CB C 70.040 0.30 1 89 10 10 THR CG2 C 21.584 0.30 1 90 10 10 THR N N 113.269 0.20 1 91 11 11 ASN H H 8.256 0.02 1 92 11 11 ASN HA H 4.844 0.02 1 93 11 11 ASN HB2 H 2.852 0.02 2 94 11 11 ASN HB3 H 2.742 0.02 2 95 11 11 ASN HD21 H 7.688 0.02 2 96 11 11 ASN HD22 H 6.887 0.02 2 97 11 11 ASN C C 174.703 0.30 1 98 11 11 ASN CA C 52.019 0.30 1 99 11 11 ASN CB C 42.021 0.30 1 100 11 11 ASN N N 120.288 0.20 1 101 11 11 ASN ND2 N 115.033 0.20 1 102 12 12 ALA H H 8.720 0.02 1 103 12 12 ALA HA H 3.605 0.02 1 104 12 12 ALA HB H 1.374 0.02 1 105 12 12 ALA C C 178.484 0.30 1 106 12 12 ALA CA C 55.905 0.30 1 107 12 12 ALA CB C 18.819 0.30 1 108 12 12 ALA N N 124.008 0.20 1 109 13 13 ASP H H 8.271 0.02 1 110 13 13 ASP HA H 4.361 0.02 1 111 13 13 ASP HB2 H 2.690 0.02 2 112 13 13 ASP HB3 H 2.336 0.02 2 113 13 13 ASP C C 177.288 0.30 1 114 13 13 ASP CA C 55.785 0.30 1 115 13 13 ASP CB C 39.745 0.30 1 116 13 13 ASP N N 114.276 0.20 1 117 14 14 GLU H H 7.521 0.02 1 118 14 14 GLU HA H 4.214 0.02 1 119 14 14 GLU HB2 H 2.328 0.02 2 120 14 14 GLU HB3 H 2.250 0.02 2 121 14 14 GLU HG2 H 2.717 0.02 2 122 14 14 GLU HG3 H 2.353 0.02 2 123 14 14 GLU C C 177.726 0.30 1 124 14 14 GLU CA C 57.161 0.30 1 125 14 14 GLU CB C 31.897 0.30 1 126 14 14 GLU CG C 37.097 0.30 1 127 14 14 GLU N N 116.666 0.20 1 128 15 15 CYS H H 7.896 0.02 1 129 15 15 CYS HA H 5.115 0.02 1 130 15 15 CYS HB2 H 3.376 0.02 2 131 15 15 CYS HB3 H 2.708 0.02 2 132 15 15 CYS C C 176.361 0.30 1 133 15 15 CYS CA C 53.135 0.30 1 134 15 15 CYS CB C 38.011 0.30 1 135 15 15 CYS N N 117.891 0.20 1 136 16 16 CYS H H 9.801 0.02 1 137 16 16 CYS HA H 4.512 0.02 1 138 16 16 CYS HB2 H 3.215 0.02 2 139 16 16 CYS HB3 H 2.765 0.02 2 140 16 16 CYS C C 176.428 0.30 1 141 16 16 CYS CA C 56.768 0.30 1 142 16 16 CYS CB C 38.457 0.30 1 143 16 16 CYS N N 127.154 0.20 1 144 17 17 GLY H H 9.092 0.02 1 145 17 17 GLY HA2 H 4.076 0.02 2 146 17 17 GLY HA3 H 3.903 0.02 2 147 17 17 GLY C C 175.703 0.30 1 148 17 17 GLY CA C 45.462 0.30 1 149 17 17 GLY N N 107.375 0.20 1 150 18 18 GLY H H 7.602 0.02 1 151 18 18 GLY HA2 H 3.903 0.02 2 152 18 18 GLY HA3 H 3.887 0.02 2 153 18 18 GLY C C 173.192 0.30 1 154 18 18 GLY CA C 45.942 0.30 1 155 18 18 GLY N N 104.733 0.20 1 156 19 19 LYS H H 7.561 0.02 1 157 19 19 LYS HA H 4.611 0.02 1 158 19 19 LYS HB2 H 1.590 0.02 2 159 19 19 LYS HB3 H 1.475 0.02 2 160 19 19 LYS HG2 H 1.319 0.02 2 161 19 19 LYS HG3 H 1.180 0.02 2 162 19 19 LYS HD2 H 1.530 0.02 2 163 19 19 LYS HD3 H 1.508 0.02 2 164 19 19 LYS HE2 H 2.849 0.02 1 165 19 19 LYS HE3 H 2.849 0.02 1 166 19 19 LYS C C 174.052 0.30 1 167 19 19 LYS CA C 54.913 0.30 1 168 19 19 LYS CB C 35.238 0.30 1 169 19 19 LYS CG C 24.715 0.30 1 170 19 19 LYS CD C 28.989 0.30 1 171 19 19 LYS CE C 42.114 0.30 1 172 19 19 LYS N N 117.332 0.20 1 173 20 20 CYS H H 8.750 0.02 1 174 20 20 CYS HA H 4.888 0.02 1 175 20 20 CYS HB2 H 2.723 0.02 2 176 20 20 CYS HB3 H 2.485 0.02 2 177 20 20 CYS C C 172.653 0.30 1 178 20 20 CYS CA C 55.450 0.30 1 179 20 20 CYS CB C 41.038 0.30 1 180 20 20 CYS N N 124.545 0.20 1 181 21 21 ALA H H 8.425 0.02 1 182 21 21 ALA HA H 4.571 0.02 1 183 21 21 ALA HB H 1.342 0.02 1 184 21 21 ALA C C 176.192 0.30 1 185 21 21 ALA CA C 51.185 0.30 1 186 21 21 ALA CB C 22.948 0.30 1 187 21 21 ALA N N 129.652 0.20 1 188 22 22 TYR H H 8.260 0.02 1 189 22 22 TYR HA H 4.586 0.02 1 190 22 22 TYR HB2 H 3.072 0.02 2 191 22 22 TYR HB3 H 2.760 0.02 2 192 22 22 TYR HD1 H 7.073 0.02 1 193 22 22 TYR HD2 H 7.073 0.02 1 194 22 22 TYR HE1 H 6.779 0.02 1 195 22 22 TYR HE2 H 6.779 0.02 1 196 22 22 TYR C C 175.973 0.30 1 197 22 22 TYR CA C 59.127 0.30 1 198 22 22 TYR CB C 38.138 0.30 1 199 22 22 TYR CD1 C 133.281 0.30 1 200 22 22 TYR CD2 C 133.281 0.30 1 201 22 22 TYR CE1 C 118.281 0.30 1 202 22 22 TYR CE2 C 118.281 0.30 1 203 22 22 TYR N N 119.615 0.20 1 204 23 23 ASN H H 8.761 0.02 1 205 23 23 ASN HA H 4.662 0.02 1 206 23 23 ASN HB2 H 2.604 0.02 2 207 23 23 ASN HB3 H 2.501 0.02 2 208 23 23 ASN HD21 H 7.405 0.02 2 209 23 23 ASN HD22 H 6.736 0.02 2 210 23 23 ASN C C 175.296 0.30 1 211 23 23 ASN CA C 53.357 0.30 1 212 23 23 ASN CB C 38.989 0.30 1 213 23 23 ASN N N 122.652 0.20 1 214 23 23 ASN ND2 N 113.657 0.20 1 215 24 24 VAL H H 8.222 0.02 1 216 24 24 VAL HA H 4.076 0.02 1 217 24 24 VAL HB H 2.029 0.02 1 218 24 24 VAL HG1 H 0.775 0.02 1 219 24 24 VAL HG2 H 0.792 0.02 1 220 24 24 VAL C C 176.445 0.30 1 221 24 24 VAL CA C 62.851 0.30 1 222 24 24 VAL CB C 32.307 0.30 1 223 24 24 VAL CG1 C 21.143 0.30 1 224 24 24 VAL CG2 C 20.008 0.30 1 225 24 24 VAL N N 120.619 0.20 1 226 25 25 TRP H H 7.974 0.02 1 227 25 25 TRP HA H 4.477 0.02 1 228 25 25 TRP HB2 H 3.291 0.02 1 229 25 25 TRP HB3 H 3.291 0.02 1 230 25 25 TRP HD1 H 7.293 0.02 1 231 25 25 TRP HE1 H 10.151 0.02 1 232 25 25 TRP HE3 H 7.612 0.02 1 233 25 25 TRP HZ2 H 7.466 0.02 1 234 25 25 TRP HZ3 H 7.159 0.02 1 235 25 25 TRP HH2 H 7.097 0.02 1 236 25 25 TRP C C 176.192 0.30 1 237 25 25 TRP CA C 58.344 0.30 1 238 25 25 TRP CB C 28.650 0.30 1 239 25 25 TRP CD1 C 127.187 0.30 1 240 25 25 TRP CE3 C 120.625 0.30 1 241 25 25 TRP CZ2 C 114.531 0.30 1 242 25 25 TRP CZ3 C 122.031 0.30 1 243 25 25 TRP CH2 C 121.562 0.30 1 244 25 25 TRP N N 122.870 0.20 1 245 25 25 TRP NE1 N 129.686 0.20 1 246 26 26 ASN H H 7.619 0.02 1 247 26 26 ASN HA H 4.492 0.02 1 248 26 26 ASN HB2 H 2.421 0.02 2 249 26 26 ASN HB3 H 2.136 0.02 2 250 26 26 ASN HD21 H 7.322 0.02 2 251 26 26 ASN HD22 H 6.658 0.02 2 252 26 26 ASN C C 174.308 0.30 1 253 26 26 ASN CA C 52.441 0.30 1 254 26 26 ASN CB C 37.444 0.30 1 255 26 26 ASN N N 117.371 0.20 1 256 26 26 ASN ND2 N 110.875 0.20 1 257 27 27 CYS H H 7.747 0.02 1 258 27 27 CYS HA H 4.592 0.02 1 259 27 27 CYS HB2 H 3.141 0.02 2 260 27 27 CYS HB3 H 2.715 0.02 2 261 27 27 CYS C C 173.563 0.30 1 262 27 27 CYS CA C 56.965 0.30 1 263 27 27 CYS CB C 40.911 0.30 1 264 27 27 CYS N N 119.596 0.20 1 265 28 28 ILE H H 8.296 0.02 1 266 28 28 ILE HA H 3.994 0.02 1 267 28 28 ILE HB H 1.746 0.02 1 268 28 28 ILE HG12 H 1.380 0.02 2 269 28 28 ILE HG13 H 1.059 0.02 2 270 28 28 ILE HG2 H 0.805 0.02 1 271 28 28 ILE HD1 H 0.809 0.02 1 272 28 28 ILE C C 176.495 0.30 1 273 28 28 ILE CA C 61.032 0.30 1 274 28 28 ILE CB C 39.272 0.30 1 275 28 28 ILE CG1 C 27.295 0.30 1 276 28 28 ILE CG2 C 17.426 0.30 1 277 28 28 ILE CD1 C 13.011 0.30 1 278 28 28 ILE N N 123.891 0.20 1 279 29 29 GLY H H 8.076 0.02 1 280 29 29 GLY HA2 H 4.077 0.02 2 281 29 29 GLY HA3 H 3.806 0.02 2 282 29 29 GLY C C 174.844 0.30 1 283 29 29 GLY CA C 44.848 0.30 1 284 29 29 GLY N N 113.320 0.20 1 285 30 30 GLY H H 8.273 0.02 1 286 30 30 GLY HA2 H 3.925 0.02 1 287 30 30 GLY HA3 H 3.925 0.02 1 288 30 30 GLY C C 174.844 0.30 1 289 30 30 GLY CA C 46.215 0.30 1 290 30 30 GLY N N 108.103 0.20 1 291 31 31 GLY H H 8.457 0.02 1 292 31 31 GLY HA2 H 4.058 0.02 2 293 31 31 GLY HA3 H 3.854 0.02 2 294 31 31 GLY C C 174.574 0.30 1 295 31 31 GLY CA C 45.668 0.30 1 296 31 31 GLY N N 109.158 0.20 1 297 32 32 CYS H H 7.708 0.02 1 298 32 32 CYS HA H 4.679 0.02 1 299 32 32 CYS HB2 H 3.132 0.02 2 300 32 32 CYS HB3 H 2.932 0.02 2 301 32 32 CYS C C 174.111 0.30 1 302 32 32 CYS CA C 55.450 0.30 1 303 32 32 CYS CB C 42.316 0.30 1 304 32 32 CYS N N 118.532 0.20 1 305 33 33 SER H H 8.559 0.02 1 306 33 33 SER HA H 4.628 0.02 1 307 33 33 SER HB2 H 3.906 0.02 2 308 33 33 SER HB3 H 3.909 0.02 2 309 33 33 SER C C 174.102 0.30 1 310 33 33 SER CA C 58.439 0.30 1 311 33 33 SER CB C 64.587 0.30 1 312 33 33 SER N N 117.584 0.20 1 313 34 34 LYS H H 8.492 0.02 1 314 34 34 LYS HA H 4.162 0.02 1 315 34 34 LYS HB2 H 1.693 0.02 2 316 34 34 LYS HB3 H 1.391 0.02 2 317 34 34 LYS HG2 H 0.958 0.02 2 318 34 34 LYS HG3 H 0.253 0.02 2 319 34 34 LYS HD2 H 1.240 0.02 1 320 34 34 LYS HE2 H 2.597 0.02 2 321 34 34 LYS HE3 H 2.563 0.02 2 322 34 34 LYS C C 177.288 0.30 1 323 34 34 LYS CA C 57.327 0.30 1 324 34 34 LYS CB C 34.576 0.30 1 325 34 34 LYS CG C 25.839 0.30 1 326 34 34 LYS CD C 29.842 0.30 1 327 34 34 LYS CE C 41.805 0.30 1 328 34 34 LYS N N 123.934 0.20 1 329 35 35 THR H H 8.621 0.02 1 330 35 35 THR HA H 5.011 0.02 1 331 35 35 THR HB H 3.667 0.02 1 332 35 35 THR HG1 H 5.458 0.02 1 333 35 35 THR HG2 H 0.953 0.02 1 334 35 35 THR C C 175.979 0.30 1 335 35 35 THR CA C 60.111 0.30 1 336 35 35 THR CB C 74.169 0.30 1 337 35 35 THR CG2 C 22.383 0.30 1 338 35 35 THR N N 111.686 0.20 1 339 36 36 CYS H H 8.851 0.02 1 340 36 36 CYS HA H 5.365 0.02 1 341 36 36 CYS HB2 H 2.856 0.02 1 342 36 36 CYS HB3 H 3.415 0.02 1 343 36 36 CYS C C 177.591 0.30 1 344 36 36 CYS CA C 53.590 0.30 1 345 36 36 CYS CB C 36.183 0.30 1 346 36 36 CYS N N 120.499 0.20 1 347 37 37 GLY H H 8.725 0.02 1 348 37 37 GLY HA2 H 4.151 0.02 1 349 37 37 GLY HA3 H 3.811 0.02 1 350 37 37 GLY C C 171.490 0.30 1 351 37 37 GLY CA C 45.204 0.30 1 352 37 37 GLY N N 112.382 0.20 1 353 38 38 TYR H H 7.793 0.02 1 354 38 38 TYR HA H 4.341 0.02 1 355 38 38 TYR HB2 H 3.029 0.02 2 356 38 38 TYR HB3 H 2.852 0.02 2 357 38 38 TYR HD1 H 7.122 0.02 1 358 38 38 TYR HD2 H 7.122 0.02 1 359 38 38 TYR HE1 H 6.785 0.02 1 360 38 38 TYR HE2 H 6.785 0.02 1 361 38 38 TYR CA C 59.614 0.30 1 362 38 38 TYR CB C 40.200 0.30 1 363 38 38 TYR CD1 C 133.281 0.30 1 364 38 38 TYR CD2 C 133.281 0.30 1 365 38 38 TYR CE1 C 118.281 0.30 1 366 38 38 TYR CE2 C 118.281 0.30 1 367 38 38 TYR N N 123.747 0.20 1 stop_ save_