data_19535 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SGTX-Sf1a ; _BMRB_accession_number 19535 _BMRB_flat_file_name bmr19535.str _Entry_type original _Submission_date 2013-10-04 _Accession_date 2013-10-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the insecticidal spider toxin Sf1a from Segestria florentina.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mobli Mehdi . . 2 Bende Niraj S. . 3 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 255 "13C chemical shifts" 182 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-13 original author . stop_ _Original_release_date 2014-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of SGTX1-SF1A' _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 Mobli Mehdi . . 2 Bende Niraj S. . 3 King Glenn F. . 4 Volker Herzig . . 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_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SGTX-Sf1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SGTX-Sf1a $SF1A 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_SF1A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SF1A _Molecular_mass 5073.909 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; SKECMTDGTVCYIHNHNDCC GSCLCSNGPIARPWEMMVGN CMCGPKA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 GLU 4 CYS 5 MET 6 THR 7 ASP 8 GLY 9 THR 10 VAL 11 CYS 12 TYR 13 ILE 14 HIS 15 ASN 16 HIS 17 ASN 18 ASP 19 CYS 20 CYS 21 GLY 22 SER 23 CYS 24 LEU 25 CYS 26 SER 27 ASN 28 GLY 29 PRO 30 ILE 31 ALA 32 ARG 33 PRO 34 TRP 35 GLU 36 MET 37 MET 38 VAL 39 GLY 40 ASN 41 CYS 42 MET 43 CYS 44 GLY 45 PRO 46 LYS 47 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2MF3 Sgtx-sf1a 100.00 47 100.00 100.00 1.99e-25 SP P61095 "RecName: Full=U2-segestritoxin-Sf1a; Short=U2-SGTX-Sf1a; AltName: Full=F5.6; AltName: Full=Toxin SFI 1 [Segestria florentina]" 97.87 46 100.00 100.00 8.42e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SF1A 'Tube web spider' 31925 Eukaryota Metazoa Segestria florentina stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $SF1A 'recombinant technology' . Escherichia coli BL21 DE3 pLic-C 'HIS-MBP-TEV CLEAVAGE-S-TOXIN' 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 $SF1A 0.42 mM '[U-99% 13C; U-99% 15N]' D2O 5 % '[U-100% 2H]' 'Sodium citrate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Rownald_NMR_Toolkit _Saveframe_category software _Name Rownald_NMR_Toolkit _Version v3 loop_ _Vendor _Address _Electronic_address 'Jeffrey C. Hoch' 'University of Connecticut Health Centre' . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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 900 _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_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_4D_HC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CO)NH' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCC)H(ar)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCC)H(ar)' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 3.5 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Referenced to H2O' 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 4.781 na indirect . . . 0.251449530 water H 1 protons ppm 4.781 internal direct . . . 1.000000000 water N 15 protons ppm 4.781 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '4D HC(CO)NH' '2D (HB)CB(CGCC)H(ar)' '3D HNCO' 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 SGTX-Sf1a _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 4.323 0.03 1 2 1 1 SER HB2 H 4.147 0.03 1 3 1 1 SER HB3 H 4.147 0.03 1 4 1 1 SER C C 169.829 0.30 1 5 1 1 SER CA C 57.700 0.30 1 6 1 1 SER CB C 63.323 0.30 1 7 2 2 LYS H H 8.776 0.03 1 8 2 2 LYS HA H 4.529 0.03 1 9 2 2 LYS HB2 H 2.003 0.03 2 10 2 2 LYS HB3 H 1.916 0.03 2 11 2 2 LYS HG2 H 1.579 0.03 1 12 2 2 LYS HG3 H 1.579 0.03 1 13 2 2 LYS HD2 H 1.842 0.03 1 14 2 2 LYS HD3 H 1.842 0.03 1 15 2 2 LYS HE2 H 3.153 0.03 1 16 2 2 LYS HE3 H 3.153 0.03 1 17 2 2 LYS C C 175.284 0.30 1 18 2 2 LYS CA C 56.758 0.30 1 19 2 2 LYS CB C 33.354 0.30 1 20 2 2 LYS CG C 24.788 0.30 1 21 2 2 LYS CD C 29.335 0.30 1 22 2 2 LYS CE C 42.507 0.30 1 23 2 2 LYS N N 122.024 0.30 1 24 3 3 GLU H H 8.583 0.03 1 25 3 3 GLU HA H 4.604 0.03 1 26 3 3 GLU HB2 H 2.281 0.03 2 27 3 3 GLU HB3 H 2.125 0.03 2 28 3 3 GLU HG2 H 2.586 0.03 1 29 3 3 GLU HG3 H 2.586 0.03 1 30 3 3 GLU C C 174.367 0.30 1 31 3 3 GLU CA C 55.921 0.30 1 32 3 3 GLU CB C 29.309 0.30 1 33 3 3 GLU CG C 33.672 0.30 1 34 3 3 GLU N N 122.436 0.30 1 35 4 4 CYS H H 8.165 0.03 1 36 4 4 CYS HA H 4.986 0.03 1 37 4 4 CYS HB2 H 3.103 0.03 1 38 4 4 CYS HB3 H 3.267 0.03 1 39 4 4 CYS C C 172.658 0.30 1 40 4 4 CYS CA C 54.150 0.30 1 41 4 4 CYS CB C 42.390 0.30 1 42 4 4 CYS N N 117.664 0.30 1 43 5 5 MET H H 9.075 0.03 1 44 5 5 MET HA H 4.863 0.03 1 45 5 5 MET HB2 H 2.373 0.03 1 46 5 5 MET HB3 H 2.195 0.03 1 47 5 5 MET HG2 H 2.657 0.03 1 48 5 5 MET HG3 H 2.834 0.03 1 49 5 5 MET HE H 2.202 0.03 1 50 5 5 MET C C 175.055 0.30 1 51 5 5 MET CA C 55.789 0.30 1 52 5 5 MET CB C 34.599 0.30 1 53 5 5 MET CG C 31.365 0.30 1 54 5 5 MET CE C 17.402 0.30 1 55 5 5 MET N N 118.071 0.30 1 56 6 6 THR H H 8.492 0.03 1 57 6 6 THR HA H 4.224 0.03 1 58 6 6 THR HB H 4.459 0.03 1 59 6 6 THR HG2 H 1.460 0.03 1 60 6 6 THR C C 174.188 0.30 1 61 6 6 THR CA C 61.777 0.30 1 62 6 6 THR CB C 70.305 0.30 1 63 6 6 THR CG2 C 22.126 0.30 1 64 6 6 THR N N 116.953 0.30 1 65 7 7 ASP H H 8.643 0.03 1 66 7 7 ASP HA H 4.096 0.03 1 67 7 7 ASP HB2 H 2.904 0.03 2 68 7 7 ASP HB3 H 2.782 0.03 2 69 7 7 ASP C C 175.284 0.30 1 70 7 7 ASP CA C 55.824 0.30 1 71 7 7 ASP CB C 39.211 0.30 1 72 7 7 ASP N N 123.270 0.30 1 73 8 8 GLY H H 9.329 0.03 1 74 8 8 GLY HA2 H 3.926 0.03 1 75 8 8 GLY HA3 H 4.582 0.03 1 76 8 8 GLY C C 173.117 0.30 1 77 8 8 GLY CA C 45.100 0.30 1 78 8 8 GLY N N 111.423 0.30 1 79 9 9 THR H H 7.695 0.03 1 80 9 9 THR HA H 4.320 0.03 1 81 9 9 THR HB H 4.035 0.03 1 82 9 9 THR HG2 H 1.609 0.03 1 83 9 9 THR C C 172.913 0.30 1 84 9 9 THR CA C 63.312 0.30 1 85 9 9 THR CB C 70.010 0.30 1 86 9 9 THR CG2 C 22.233 0.30 1 87 9 9 THR N N 116.646 0.30 1 88 10 10 VAL H H 8.605 0.03 1 89 10 10 VAL HA H 4.224 0.03 1 90 10 10 VAL HB H 2.073 0.03 1 91 10 10 VAL HG1 H 0.974 0.03 1 92 10 10 VAL HG2 H 1.188 0.03 1 93 10 10 VAL C C 173.194 0.30 1 94 10 10 VAL CA C 64.459 0.30 1 95 10 10 VAL CB C 32.025 0.30 1 96 10 10 VAL CG1 C 20.953 0.30 1 97 10 10 VAL CG2 C 22.232 0.30 1 98 10 10 VAL N N 127.413 0.30 1 99 11 11 CYS H H 7.743 0.03 1 100 11 11 CYS HA H 4.984 0.03 1 101 11 11 CYS HB2 H 3.134 0.03 1 102 11 11 CYS HB3 H 3.375 0.03 1 103 11 11 CYS C C 169.701 0.30 1 104 11 11 CYS CA C 53.788 0.30 1 105 11 11 CYS CB C 49.168 0.30 1 106 11 11 CYS N N 120.712 0.30 1 107 12 12 TYR H H 8.324 0.03 1 108 12 12 TYR HA H 4.967 0.03 1 109 12 12 TYR HB2 H 2.837 0.03 1 110 12 12 TYR HB3 H 3.322 0.03 1 111 12 12 TYR HD1 H 7.262 0.03 3 112 12 12 TYR HD2 H 7.262 0.03 3 113 12 12 TYR HE1 H 6.897 0.03 3 114 12 12 TYR HE2 H 6.897 0.03 3 115 12 12 TYR C C 175.577 0.30 1 116 12 12 TYR CA C 56.738 0.30 1 117 12 12 TYR CB C 40.474 0.30 1 118 12 12 TYR CD1 C 133.643 0.30 1 119 12 12 TYR CE1 C 118.161 0.30 1 120 12 12 TYR N N 117.867 0.30 1 121 13 13 ILE H H 8.502 0.03 1 122 13 13 ILE HA H 4.075 0.03 1 123 13 13 ILE HB H 1.937 0.03 1 124 13 13 ILE HG12 H 1.289 0.03 2 125 13 13 ILE HG13 H 1.460 0.03 2 126 13 13 ILE HG2 H 0.852 0.03 1 127 13 13 ILE HD1 H 0.952 0.03 1 128 13 13 ILE C C 175.629 0.30 1 129 13 13 ILE CA C 62.842 0.30 1 130 13 13 ILE CB C 38.172 0.30 1 131 13 13 ILE CG1 C 28.330 0.30 1 132 13 13 ILE CG2 C 17.399 0.30 1 133 13 13 ILE CD1 C 13.351 0.30 1 134 13 13 ILE N N 122.840 0.30 1 135 14 14 HIS H H 8.437 0.03 1 136 14 14 HIS HA H 4.898 0.03 1 137 14 14 HIS HB2 H 3.404 0.03 1 138 14 14 HIS HB3 H 3.544 0.03 1 139 14 14 HIS HD2 H 7.473 0.03 1 140 14 14 HIS HE1 H 8.761 0.03 1 141 14 14 HIS C C 173.219 0.30 1 142 14 14 HIS CA C 55.863 0.30 1 143 14 14 HIS CB C 28.348 0.30 1 144 14 14 HIS CD2 C 120.451 0.30 1 145 14 14 HIS CE1 C 136.668 0.30 1 146 14 14 HIS N N 117.156 0.30 1 147 15 15 ASN H H 7.934 0.03 1 148 15 15 ASN HA H 4.937 0.03 1 149 15 15 ASN HB2 H 3.016 0.03 1 150 15 15 ASN HB3 H 3.016 0.03 1 151 15 15 ASN HD21 H 7.651 0.03 1 152 15 15 ASN HD22 H 7.012 0.03 1 153 15 15 ASN C C 174.010 0.30 1 154 15 15 ASN CA C 53.123 0.30 1 155 15 15 ASN CB C 39.746 0.30 1 156 15 15 ASN N N 117.243 0.30 1 157 15 15 ASN ND2 N 111.672 0.30 1 158 16 16 HIS H H 8.402 0.03 1 159 16 16 HIS HA H 4.635 0.03 1 160 16 16 HIS HB2 H 3.351 0.03 1 161 16 16 HIS HB3 H 3.351 0.03 1 162 16 16 HIS HD2 H 7.264 0.03 1 163 16 16 HIS HE1 H 7.197 0.03 1 164 16 16 HIS C C 173.449 0.30 1 165 16 16 HIS CA C 56.640 0.30 1 166 16 16 HIS CB C 28.451 0.30 1 167 16 16 HIS CD2 C 122.283 0.30 1 168 16 16 HIS CE1 C 133.128 0.30 1 169 16 16 HIS N N 118.072 0.30 1 170 17 17 ASN H H 8.567 0.03 1 171 17 17 ASN HA H 4.915 0.03 1 172 17 17 ASN HB2 H 2.995 0.03 1 173 17 17 ASN HB3 H 2.995 0.03 1 174 17 17 ASN HD21 H 7.602 0.03 2 175 17 17 ASN HD22 H 7.158 0.03 2 176 17 17 ASN C C 173.857 0.30 1 177 17 17 ASN CA C 53.517 0.30 1 178 17 17 ASN CB C 39.155 0.30 1 179 17 17 ASN N N 120.144 0.30 1 180 17 17 ASN ND2 N 113.703 0.30 1 181 18 18 ASP H H 8.623 0.03 1 182 18 18 ASP HA H 5.082 0.03 1 183 18 18 ASP HB2 H 3.144 0.03 2 184 18 18 ASP HB3 H 2.896 0.03 2 185 18 18 ASP C C 175.565 0.30 1 186 18 18 ASP CA C 53.337 0.30 1 187 18 18 ASP CB C 40.035 0.30 1 188 18 18 ASP N N 121.570 0.30 1 189 19 19 CYS H H 8.370 0.03 1 190 19 19 CYS HA H 4.872 0.03 1 191 19 19 CYS HB2 H 2.631 0.03 1 192 19 19 CYS HB3 H 3.249 0.03 1 193 19 19 CYS C C 174.188 0.30 1 194 19 19 CYS CA C 55.126 0.30 1 195 19 19 CYS CB C 36.169 0.30 1 196 19 19 CYS N N 119.788 0.30 1 197 20 20 CYS H H 9.556 0.03 1 198 20 20 CYS HA H 4.608 0.03 1 199 20 20 CYS HB2 H 2.898 0.03 1 200 20 20 CYS HB3 H 3.312 0.03 1 201 20 20 CYS C C 175.514 0.30 1 202 20 20 CYS CA C 57.344 0.30 1 203 20 20 CYS CB C 39.211 0.30 1 204 20 20 CYS N N 123.247 0.30 1 205 21 21 GLY H H 8.968 0.03 1 206 21 21 GLY HA2 H 4.388 0.03 1 207 21 21 GLY HA3 H 4.098 0.03 1 208 21 21 GLY C C 171.945 0.30 1 209 21 21 GLY CA C 45.117 0.30 1 210 21 21 GLY N N 109.083 0.30 1 211 22 22 SER H H 9.116 0.03 1 212 22 22 SER HA H 4.798 0.03 1 213 22 22 SER HB2 H 3.606 0.03 1 214 22 22 SER HB3 H 3.830 0.03 1 215 22 22 SER C C 170.670 0.30 1 216 22 22 SER CA C 57.668 0.30 1 217 22 22 SER CB C 66.662 0.30 1 218 22 22 SER N N 121.727 0.30 1 219 23 23 CYS H H 8.848 0.03 1 220 23 23 CYS HA H 4.946 0.03 1 221 23 23 CYS HB2 H 2.963 0.03 1 222 23 23 CYS HB3 H 3.186 0.03 1 223 23 23 CYS C C 171.894 0.30 1 224 23 23 CYS CA C 55.865 0.30 1 225 23 23 CYS CB C 39.214 0.30 1 226 23 23 CYS N N 123.558 0.30 1 227 24 24 LEU H H 8.582 0.03 1 228 24 24 LEU HA H 4.746 0.03 1 229 24 24 LEU HB2 H 2.092 0.03 1 230 24 24 LEU HB3 H 1.577 0.03 1 231 24 24 LEU HG H 1.689 0.03 1 232 24 24 LEU HD1 H 1.029 0.03 1 233 24 24 LEU HD2 H 0.925 0.03 1 234 24 24 LEU C C 175.871 0.30 1 235 24 24 LEU CA C 54.601 0.30 1 236 24 24 LEU CB C 43.222 0.30 1 237 24 24 LEU CG C 26.729 0.30 1 238 24 24 LEU CD1 C 25.782 0.30 1 239 24 24 LEU CD2 C 23.268 0.30 1 240 24 24 LEU N N 131.578 0.30 1 241 25 25 CYS H H 8.832 0.03 1 242 25 25 CYS HA H 5.332 0.03 1 243 25 25 CYS HB2 H 2.978 0.03 1 244 25 25 CYS HB3 H 3.181 0.03 1 245 25 25 CYS C C 173.806 0.30 1 246 25 25 CYS CA C 54.567 0.30 1 247 25 25 CYS CB C 45.295 0.30 1 248 25 25 CYS N N 122.657 0.30 1 249 26 26 SER H H 8.550 0.03 1 250 26 26 SER HA H 4.648 0.03 1 251 26 26 SER HB2 H 4.048 0.03 1 252 26 26 SER HB3 H 4.048 0.03 1 253 26 26 SER C C 173.194 0.30 1 254 26 26 SER CA C 58.458 0.30 1 255 26 26 SER CB C 64.218 0.30 1 256 26 26 SER N N 117.664 0.30 1 257 27 27 ASN H H 8.663 0.03 1 258 27 27 ASN HA H 4.954 0.03 1 259 27 27 ASN HB2 H 2.991 0.03 2 260 27 27 ASN HB3 H 2.889 0.03 2 261 27 27 ASN HD21 H 7.605 0.03 2 262 27 27 ASN HD22 H 6.959 0.03 2 263 27 27 ASN C C 174.341 0.30 1 264 27 27 ASN CA C 53.498 0.30 1 265 27 27 ASN CB C 39.401 0.30 1 266 27 27 ASN N N 120.609 0.30 1 267 27 27 ASN ND2 N 112.281 0.30 1 268 28 28 GLY H H 8.232 0.03 1 269 28 28 GLY HA2 H 4.203 0.03 1 270 28 28 GLY HA3 H 4.203 0.03 1 271 28 28 GLY CA C 45.293 0.30 1 272 28 28 GLY N N 109.128 0.30 1 273 29 29 PRO HA H 4.573 0.03 1 274 29 29 PRO HB2 H 2.371 0.03 2 275 29 29 PRO HB3 H 2.052 0.03 2 276 29 29 PRO HG2 H 2.141 0.03 1 277 29 29 PRO HG3 H 2.141 0.03 1 278 29 29 PRO HD2 H 3.746 0.03 1 279 29 29 PRO HD3 H 3.746 0.03 1 280 29 29 PRO C C 176.100 0.30 1 281 29 29 PRO CA C 63.446 0.30 1 282 29 29 PRO CB C 32.141 0.30 1 283 29 29 PRO CG C 27.294 0.30 1 284 29 29 PRO CD C 50.027 0.30 1 285 30 30 ILE H H 8.059 0.03 1 286 30 30 ILE HA H 4.258 0.03 1 287 30 30 ILE HB H 1.969 0.03 1 288 30 30 ILE HG12 H 1.293 0.03 2 289 30 30 ILE HG13 H 1.584 0.03 2 290 30 30 ILE HG2 H 1.002 0.03 1 291 30 30 ILE HD1 H 0.970 0.03 1 292 30 30 ILE C C 174.928 0.30 1 293 30 30 ILE CA C 61.164 0.30 1 294 30 30 ILE CB C 39.008 0.30 1 295 30 30 ILE CG1 C 27.550 0.30 1 296 30 30 ILE CG2 C 17.740 0.30 1 297 30 30 ILE CD1 C 13.120 0.30 1 298 30 30 ILE N N 120.101 0.30 1 299 31 31 ALA H H 8.303 0.03 1 300 31 31 ALA HA H 4.432 0.03 1 301 31 31 ALA HB H 1.488 0.03 1 302 31 31 ALA C C 176.355 0.30 1 303 31 31 ALA CA C 52.896 0.30 1 304 31 31 ALA CB C 19.465 0.30 1 305 31 31 ALA N N 127.003 0.30 1 306 32 32 ARG H H 7.910 0.03 1 307 32 32 ARG HA H 4.479 0.03 1 308 32 32 ARG HB2 H 1.449 0.03 2 309 32 32 ARG HB3 H 1.242 0.03 2 310 32 32 ARG HG2 H 1.645 0.03 1 311 32 32 ARG HG3 H 1.645 0.03 1 312 32 32 ARG HD2 H 3.316 0.03 1 313 32 32 ARG HD3 H 3.316 0.03 1 314 32 32 ARG HE H 7.313 0.03 1 315 32 32 ARG CA C 53.593 0.30 1 316 32 32 ARG CB C 30.351 0.30 1 317 32 32 ARG CG C 27.031 0.30 1 318 32 32 ARG CD C 43.632 0.30 1 319 32 32 ARG N N 118.980 0.30 1 320 32 32 ARG NE N 84.859 0.30 1 321 33 33 PRO HA H 4.389 0.03 1 322 33 33 PRO HB2 H 2.022 0.03 1 323 33 33 PRO HB3 H 2.371 0.03 1 324 33 33 PRO HG2 H 2.140 0.03 1 325 33 33 PRO HG3 H 2.140 0.03 1 326 33 33 PRO HD2 H 3.613 0.03 2 327 33 33 PRO HD3 H 3.751 0.03 2 328 33 33 PRO C C 175.947 0.30 1 329 33 33 PRO CA C 64.559 0.30 1 330 33 33 PRO CB C 31.935 0.30 1 331 33 33 PRO CG C 27.031 0.30 1 332 33 33 PRO CD C 50.672 0.30 1 333 34 34 TRP H H 7.479 0.03 1 334 34 34 TRP HA H 4.770 0.03 1 335 34 34 TRP HB2 H 3.469 0.03 1 336 34 34 TRP HB3 H 3.544 0.03 1 337 34 34 TRP HD1 H 7.390 0.03 1 338 34 34 TRP HE1 H 10.385 0.03 1 339 34 34 TRP HE3 H 7.762 0.03 1 340 34 34 TRP HZ2 H 7.651 0.03 1 341 34 34 TRP HZ3 H 7.357 0.03 1 342 34 34 TRP HH2 H 7.420 0.03 1 343 34 34 TRP C C 175.488 0.30 1 344 34 34 TRP CA C 57.887 0.30 1 345 34 34 TRP CB C 28.588 0.30 1 346 34 34 TRP CD1 C 127.499 0.30 1 347 34 34 TRP CE3 C 120.663 0.30 1 348 34 34 TRP CZ2 C 115.003 0.30 1 349 34 34 TRP CZ3 C 122.544 0.30 1 350 34 34 TRP CH2 C 125.040 0.30 1 351 34 34 TRP N N 116.547 0.30 1 352 34 34 TRP NE1 N 130.359 0.30 1 353 35 35 GLU H H 7.817 0.03 1 354 35 35 GLU HA H 4.382 0.03 1 355 35 35 GLU HB2 H 2.135 0.03 2 356 35 35 GLU HB3 H 1.960 0.03 2 357 35 35 GLU HG2 H 2.187 0.03 2 358 35 35 GLU HG3 H 2.331 0.03 2 359 35 35 GLU C C 174.902 0.30 1 360 35 35 GLU CA C 56.567 0.30 1 361 35 35 GLU CB C 29.320 0.30 1 362 35 35 GLU CG C 33.897 0.30 1 363 35 35 GLU N N 120.618 0.30 1 364 36 36 MET H H 8.132 0.03 1 365 36 36 MET HA H 4.535 0.03 1 366 36 36 MET HB2 H 2.232 0.03 2 367 36 36 MET HB3 H 2.142 0.03 2 368 36 36 MET HG2 H 2.718 0.03 2 369 36 36 MET HG3 H 2.645 0.03 2 370 36 36 MET HE H 2.191 0.03 1 371 36 36 MET C C 175.182 0.30 1 372 36 36 MET CA C 56.026 0.30 1 373 36 36 MET CB C 33.032 0.30 1 374 36 36 MET CG C 32.344 0.30 1 375 36 36 MET CE C 17.402 0.30 1 376 36 36 MET N N 119.553 0.30 1 377 37 37 MET H H 8.289 0.03 1 378 37 37 MET HA H 4.629 0.03 1 379 37 37 MET HB2 H 2.254 0.03 2 380 37 37 MET HB3 H 2.165 0.03 2 381 37 37 MET HG2 H 2.711 0.03 2 382 37 37 MET HG3 H 2.645 0.03 2 383 37 37 MET HE H 2.195 0.03 1 384 37 37 MET C C 175.081 0.30 1 385 37 37 MET CA C 56.043 0.30 1 386 37 37 MET CB C 33.041 0.30 1 387 37 37 MET CG C 32.344 0.30 1 388 37 37 MET CE C 17.402 0.30 1 389 37 37 MET N N 120.609 0.30 1 390 38 38 VAL H H 8.054 0.03 1 391 38 38 VAL HA H 4.338 0.03 1 392 38 38 VAL HB H 2.250 0.03 1 393 38 38 VAL HG1 H 1.076 0.03 2 394 38 38 VAL HG2 H 1.078 0.03 2 395 38 38 VAL C C 175.335 0.30 1 396 38 38 VAL CA C 62.647 0.30 1 397 38 38 VAL CB C 32.887 0.30 1 398 38 38 VAL CG1 C 21.056 0.30 1 399 38 38 VAL CG2 C 20.404 0.30 1 400 38 38 VAL N N 119.594 0.30 1 401 39 39 GLY H H 8.329 0.03 1 402 39 39 GLY HA2 H 4.167 0.03 2 403 39 39 GLY HA3 H 4.116 0.03 2 404 39 39 GLY C C 172.429 0.30 1 405 39 39 GLY CA C 45.473 0.30 1 406 39 39 GLY N N 111.351 0.30 1 407 40 40 ASN H H 8.359 0.03 1 408 40 40 ASN HA H 4.945 0.03 1 409 40 40 ASN HB2 H 3.007 0.03 2 410 40 40 ASN HB3 H 2.902 0.03 2 411 40 40 ASN HD21 H 7.602 0.03 2 412 40 40 ASN HD22 H 6.985 0.03 2 413 40 40 ASN C C 173.984 0.30 1 414 40 40 ASN CA C 53.754 0.30 1 415 40 40 ASN CB C 39.972 0.30 1 416 40 40 ASN N N 118.075 0.30 1 417 40 40 ASN ND2 N 112.484 0.30 1 418 41 41 CYS H H 8.653 0.03 1 419 41 41 CYS HA H 5.538 0.03 1 420 41 41 CYS HB2 H 3.621 0.03 1 421 41 41 CYS HB3 H 2.768 0.03 1 422 41 41 CYS C C 172.689 0.30 1 423 41 41 CYS CA C 56.317 0.30 1 424 41 41 CYS CB C 48.409 0.30 1 425 41 41 CYS N N 120.609 0.30 1 426 42 42 MET H H 8.967 0.03 1 427 42 42 MET HA H 5.164 0.03 1 428 42 42 MET HB2 H 1.901 0.03 1 429 42 42 MET HB3 H 1.941 0.03 1 430 42 42 MET HG2 H 2.447 0.03 2 431 42 42 MET HG3 H 2.538 0.03 2 432 42 42 MET HE H 2.179 0.03 1 433 42 42 MET C C 175.208 0.30 1 434 42 42 MET CA C 54.853 0.30 1 435 42 42 MET CB C 37.960 0.30 1 436 42 42 MET CG C 31.882 0.30 1 437 42 42 MET CE C 17.402 0.30 1 438 42 42 MET N N 120.998 0.30 1 439 43 43 CYS H H 9.478 0.03 1 440 43 43 CYS HA H 5.505 0.03 1 441 43 43 CYS HB2 H 2.885 0.03 1 442 43 43 CYS HB3 H 4.036 0.03 1 443 43 43 CYS C C 175.820 0.30 1 444 43 43 CYS CA C 53.494 0.30 1 445 43 43 CYS CB C 35.707 0.30 1 446 43 43 CYS N N 122.297 0.30 1 447 44 44 GLY H H 9.712 0.03 1 448 44 44 GLY HA2 H 4.474 0.03 1 449 44 44 GLY HA3 H 4.024 0.03 1 450 44 44 GLY CA C 45.625 0.30 1 451 44 44 GLY N N 114.932 0.30 1 452 45 45 PRO HA H 4.616 0.03 1 453 45 45 PRO HB2 H 2.478 0.03 2 454 45 45 PRO HB3 H 2.000 0.03 2 455 45 45 PRO HG2 H 2.147 0.03 1 456 45 45 PRO HG3 H 2.147 0.03 1 457 45 45 PRO HD2 H 3.611 0.03 1 458 45 45 PRO HD3 H 3.611 0.03 1 459 45 45 PRO C C 175.386 0.30 1 460 45 45 PRO CA C 62.940 0.30 1 461 45 45 PRO CB C 32.225 0.30 1 462 45 45 PRO CG C 27.031 0.30 1 463 45 45 PRO CD C 49.667 0.30 1 464 46 46 LYS H H 8.421 0.03 1 465 46 46 LYS HA H 4.278 0.03 1 466 46 46 LYS HB2 H 1.924 0.03 2 467 46 46 LYS HB3 H 1.816 0.03 2 468 46 46 LYS HG2 H 1.584 0.03 1 469 46 46 LYS HG3 H 1.584 0.03 1 470 46 46 LYS HD2 H 1.594 0.03 1 471 46 46 LYS HD3 H 1.594 0.03 1 472 46 46 LYS HE2 H 3.172 0.03 1 473 46 46 LYS HE3 H 3.172 0.03 1 474 46 46 LYS C C 174.902 0.30 1 475 46 46 LYS CA C 56.807 0.30 1 476 46 46 LYS CB C 33.533 0.30 1 477 46 46 LYS CG C 24.781 0.30 1 478 46 46 LYS CD C 29.374 0.30 1 479 46 46 LYS CE C 42.519 0.30 1 480 46 46 LYS N N 121.021 0.30 1 481 47 47 ALA H H 8.289 0.03 1 482 47 47 ALA HA H 4.378 0.03 1 483 47 47 ALA HB H 1.494 0.03 1 484 47 47 ALA CA C 52.929 0.30 1 485 47 47 ALA CB C 19.727 0.30 1 486 47 47 ALA N N 130.659 0.30 1 stop_ save_