data_19998 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the sodium channel toxin Hd1a ; _BMRB_accession_number 19998 _BMRB_flat_file_name bmr19998.str _Entry_type original _Submission_date 2014-06-01 _Accession_date 2014-06-01 _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 Klint Julie K. . 2 Mobli Mehdi . . 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" 204 "13C chemical shifts" 138 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-23 original author . stop_ _Original_release_date 2015-03-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Seven novel modulators of the analgesic target Nav1.7 uncovered using a high-throughput venom-based discovery pipeline' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25754331 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Klint Julie K. . 2 Vetter Irina . . 3 Rupasinghe Darshani B. . 4 Er Sing Y. . 5 Herzig Volker . . 6 Mobli Mehdi . . 7 Lewis Richard J. . 8 Bosmans Frank . . 9 King Glenn F. . stop_ _Journal_abbreviation 'Br. J. Pharmacol.' _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 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sodium channel toxin Hd1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sodium channel toxin Hd1a' $Hd1a 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_Hd1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hd1a _Molecular_mass 3891.489 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; GACLGFGKSCNPSNDQCCKS SSLACSTKHKWCKYEL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 CYS 4 4 LEU 5 5 GLY 6 6 PHE 7 7 GLY 8 8 LYS 9 9 SER 10 10 CYS 11 11 ASN 12 12 PRO 13 13 SER 14 14 ASN 15 15 ASP 16 16 GLN 17 17 CYS 18 18 CYS 19 19 LYS 20 20 SER 21 21 SER 22 22 SER 23 23 LEU 24 24 ALA 25 25 CYS 26 26 SER 27 27 THR 28 28 LYS 29 29 HIS 30 30 LYS 31 31 TRP 32 32 CYS 33 33 LYS 34 34 TYR 35 35 GLU 36 36 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2MPQ "Solution Structure Of The Sodium Channel Toxin Hd1a" 100.00 36 100.00 100.00 6.06e-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 $Hd1a tarantula 1046906 Eukaryota Metazoa Haplopelma doriae 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 $Hd1a 'recombinant technology' . Escherichia coli BL21(DE3) pLic-MBP 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 $Hd1a 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details 'Dihedral angles from chemical shifts' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 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 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version 3 loop_ _Vendor _Address _Electronic_address 'Stern, Mobli, Hoch' . . stop_ loop_ _Task processing stop_ _Details 'Processing (maximum entropy, using automated parameter selection)' save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' '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 'Equipped with cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(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 temperature 298 . K pH 4.9 . pH pressure 1 . atm 'ionic strength' 20 . mM 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 H 1 protons ppm 4.773 internal direct . . . 1 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 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 HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 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 'sodium channel toxin Hd1a' _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 GLY HA2 H 3.848 0.020 1 2 1 1 GLY HA3 H 3.848 0.020 1 3 1 1 GLY C C 167.041 0.300 1 4 1 1 GLY CA C 43.052 0.300 1 5 2 2 ALA H H 8.561 0.020 1 6 2 2 ALA HA H 4.464 0.020 1 7 2 2 ALA HB H 1.419 0.020 1 8 2 2 ALA C C 174.673 0.300 1 9 2 2 ALA CA C 52.168 0.300 1 10 2 2 ALA CB C 19.690 0.300 1 11 2 2 ALA N N 123.910 0.200 1 12 3 3 CYS H H 8.335 0.020 1 13 3 3 CYS HA H 4.965 0.020 1 14 3 3 CYS HB2 H 3.175 0.020 1 15 3 3 CYS HB3 H 3.330 0.020 1 16 3 3 CYS C C 170.808 0.300 1 17 3 3 CYS CA C 54.754 0.300 1 18 3 3 CYS CB C 44.067 0.300 1 19 3 3 CYS N N 117.207 0.200 1 20 4 4 LEU H H 8.815 0.001 1 21 4 4 LEU HA H 4.345 0.020 1 22 4 4 LEU HB2 H 1.809 0.020 1 23 4 4 LEU HB3 H 1.356 0.020 1 24 4 4 LEU HG H 1.582 0.020 1 25 4 4 LEU HD1 H 0.939 0.020 1 26 4 4 LEU HD2 H 0.835 0.001 1 27 4 4 LEU C C 172.234 0.300 1 28 4 4 LEU CA C 54.223 0.300 1 29 4 4 LEU CB C 44.578 0.300 1 30 4 4 LEU CG C 26.269 0.300 1 31 4 4 LEU CD1 C 26.269 0.300 1 32 4 4 LEU CD2 C 22.217 0.300 1 33 4 4 LEU N N 121.828 0.200 1 34 5 5 GLY H H 7.999 0.020 1 35 5 5 GLY HA2 H 4.126 0.001 2 36 5 5 GLY HA3 H 3.657 0.001 2 37 5 5 GLY C C 169.768 0.300 1 38 5 5 GLY CA C 43.052 0.300 1 39 5 5 GLY N N 107.508 0.200 1 40 6 6 PHE H H 8.392 0.020 1 41 6 6 PHE HA H 3.619 0.020 1 42 6 6 PHE HB2 H 2.957 0.020 2 43 6 6 PHE HB3 H 2.809 0.001 2 44 6 6 PHE HD1 H 6.893 0.020 1 45 6 6 PHE HD2 H 6.893 0.020 1 46 6 6 PHE HE1 H 7.414 0.020 1 47 6 6 PHE HE2 H 7.414 0.020 1 48 6 6 PHE HZ H 7.394 0.020 1 49 6 6 PHE C C 174.967 0.300 1 50 6 6 PHE CA C 60.101 0.300 1 51 6 6 PHE CB C 39.506 0.300 1 52 6 6 PHE CD2 C 132.079 0.300 1 53 6 6 PHE CE2 C 131.500 0.300 1 54 6 6 PHE CZ C 130.250 0.300 1 55 6 6 PHE N N 116.953 0.200 1 56 7 7 GLY H H 8.645 0.020 1 57 7 7 GLY HA2 H 2.809 0.020 1 58 7 7 GLY HA3 H 3.569 0.020 1 59 7 7 GLY C C 171.017 0.300 1 60 7 7 GLY CA C 44.844 0.300 1 61 7 7 GLY N N 115.074 0.200 1 62 8 8 LYS H H 7.429 0.020 1 63 8 8 LYS HA H 4.313 0.020 1 64 8 8 LYS HB2 H 1.983 0.020 1 65 8 8 LYS HB3 H 1.812 0.020 1 66 8 8 LYS HG2 H 1.207 0.020 1 67 8 8 LYS HG3 H 1.499 0.020 1 68 8 8 LYS HD2 H 1.637 0.020 2 69 8 8 LYS HD3 H 1.616 0.020 2 70 8 8 LYS HE2 H 3.033 0.020 2 71 8 8 LYS HE3 H 2.950 0.020 2 72 8 8 LYS C C 173.878 0.300 1 73 8 8 LYS CA C 54.570 0.300 1 74 8 8 LYS CB C 32.391 0.300 1 75 8 8 LYS CG C 24.559 0.300 1 76 8 8 LYS CD C 27.761 0.063 1 77 8 8 LYS CE C 42.539 0.022 1 78 8 8 LYS N N 120.051 0.200 1 79 9 9 SER H H 8.542 0.020 1 80 9 9 SER HA H 4.315 0.020 1 81 9 9 SER HB2 H 3.962 0.020 2 82 9 9 SER HB3 H 3.904 0.020 2 83 9 9 SER C C 170.486 0.300 1 84 9 9 SER CB C 63.355 0.300 1 85 9 9 SER N N 117.004 0.200 1 86 10 10 CYS H H 8.188 0.001 1 87 10 10 CYS HA H 4.833 0.020 1 88 10 10 CYS HB2 H 3.092 0.020 1 89 10 10 CYS HB3 H 2.914 0.001 1 90 10 10 CYS C C 168.106 0.300 1 91 10 10 CYS CA C 53.907 0.300 1 92 10 10 CYS CB C 45.841 0.300 1 93 10 10 CYS N N 119.238 0.200 1 94 11 11 ASN H H 9.129 0.020 1 95 11 11 ASN HA H 5.124 0.001 1 96 11 11 ASN HB2 H 2.748 0.020 1 97 11 11 ASN HB3 H 2.989 0.001 1 98 11 11 ASN HD21 H 7.727 0.020 1 99 11 11 ASN HD22 H 7.065 0.020 1 100 11 11 ASN CA C 48.476 0.300 1 101 11 11 ASN CB C 40.000 0.300 1 102 11 11 ASN N N 119.594 0.200 1 103 11 11 ASN ND2 N 111.875 0.200 1 104 12 12 PRO HA H 3.848 0.020 1 105 12 12 PRO HB2 H 1.998 0.020 1 106 12 12 PRO HB3 H 2.123 0.020 1 107 12 12 PRO HG2 H 1.745 0.020 1 108 12 12 PRO HG3 H 2.080 0.020 1 109 12 12 PRO HD2 H 3.939 0.020 1 110 12 12 PRO HD3 H 3.855 0.020 1 111 12 12 PRO C C 174.197 0.300 1 112 12 12 PRO CA C 64.689 0.300 1 113 12 12 PRO CB C 31.883 0.300 1 114 12 12 PRO CG C 27.825 0.300 1 115 12 12 PRO CD C 50.650 0.300 1 116 13 13 SER H H 7.785 0.020 1 117 13 13 SER HA H 4.394 0.020 1 118 13 13 SER HB2 H 3.814 0.020 1 119 13 13 SER HB3 H 3.902 0.020 1 120 13 13 SER C C 170.980 0.300 1 121 13 13 SER CA C 59.326 0.300 1 122 13 13 SER CB C 63.380 0.300 1 123 13 13 SER N N 110.351 0.200 1 124 14 14 ASN H H 7.613 0.020 1 125 14 14 ASN HA H 4.638 0.020 1 126 14 14 ASN HB2 H 2.640 0.001 1 127 14 14 ASN HB3 H 2.610 0.020 1 128 14 14 ASN HD21 H 7.516 0.020 2 129 14 14 ASN HD22 H 6.800 0.020 2 130 14 14 ASN C C 171.412 0.300 1 131 14 14 ASN CA C 52.806 0.300 1 132 14 14 ASN CB C 37.810 0.300 1 133 14 14 ASN N N 120.660 0.200 1 134 14 14 ASN ND2 N 110.707 0.200 1 135 15 15 ASP H H 8.695 0.020 1 136 15 15 ASP HA H 4.110 0.020 1 137 15 15 ASP HB2 H 3.020 0.020 2 138 15 15 ASP HB3 H 2.509 0.020 2 139 15 15 ASP C C 174.918 0.300 1 140 15 15 ASP CA C 55.774 0.300 1 141 15 15 ASP CB C 41.360 0.300 1 142 15 15 ASP N N 124.062 0.200 1 143 16 16 GLN H H 8.041 0.020 1 144 16 16 GLN HA H 4.613 0.020 1 145 16 16 GLN HB2 H 1.755 0.020 1 146 16 16 GLN HB3 H 2.705 0.020 1 147 16 16 GLN HG2 H 2.332 0.020 1 148 16 16 GLN HG3 H 2.411 0.020 1 149 16 16 GLN HE21 H 7.105 0.020 2 150 16 16 GLN HE22 H 6.844 0.020 2 151 16 16 GLN C C 173.874 0.300 1 152 16 16 GLN CA C 54.522 0.300 1 153 16 16 GLN CB C 28.327 0.300 1 154 16 16 GLN CG C 33.393 0.300 1 155 16 16 GLN N N 127.008 0.200 1 156 16 16 GLN NE2 N 113.297 0.200 1 157 17 17 CYS H H 9.314 0.020 1 158 17 17 CYS HA H 4.983 0.020 1 159 17 17 CYS HB2 H 2.785 0.020 1 160 17 17 CYS HB3 H 2.598 0.020 1 161 17 17 CYS C C 173.908 0.300 1 162 17 17 CYS CA C 56.486 0.300 1 163 17 17 CYS CB C 38.906 0.300 1 164 17 17 CYS N N 122.234 0.200 1 165 18 18 CYS H H 9.192 0.020 1 166 18 18 CYS HA H 4.608 0.020 1 167 18 18 CYS HB2 H 2.842 0.020 1 168 18 18 CYS HB3 H 3.218 0.006 1 169 18 18 CYS C C 172.722 0.300 1 170 18 18 CYS CA C 55.521 0.300 1 171 18 18 CYS CB C 41.367 0.300 1 172 18 18 CYS N N 118.883 0.200 1 173 19 19 LYS H H 8.890 0.020 1 174 19 19 LYS HA H 4.332 0.020 1 175 19 19 LYS HB2 H 1.938 0.020 1 176 19 19 LYS HB3 H 1.973 0.020 1 177 19 19 LYS HG2 H 1.681 0.020 2 178 19 19 LYS HG3 H 1.621 0.020 2 179 19 19 LYS HD2 H 1.805 0.020 2 180 19 19 LYS HD3 H 1.730 0.020 2 181 19 19 LYS HE2 H 3.072 0.020 1 182 19 19 LYS HE3 H 3.072 0.020 1 183 19 19 LYS C C 177.997 0.300 1 184 19 19 LYS CA C 58.426 0.300 1 185 19 19 LYS CB C 31.319 0.064 1 186 19 19 LYS CG C 24.768 0.300 1 187 19 19 LYS CD C 28.330 0.300 1 188 19 19 LYS CE C 42.352 0.300 1 189 19 19 LYS N N 131.730 0.200 1 190 20 20 SER H H 8.856 0.001 1 191 20 20 SER HA H 4.334 0.020 1 192 20 20 SER HB2 H 4.053 0.020 2 193 20 20 SER HB3 H 3.959 0.020 2 194 20 20 SER C C 172.946 0.300 1 195 20 20 SER CA C 60.311 0.300 1 196 20 20 SER CB C 62.327 0.300 1 197 20 20 SER N N 115.887 0.200 1 198 21 21 SER H H 7.068 0.020 1 199 21 21 SER HA H 4.833 0.020 1 200 21 21 SER HB2 H 4.265 0.020 2 201 21 21 SER HB3 H 3.758 0.001 2 202 21 21 SER C C 170.505 0.300 1 203 21 21 SER CA C 57.500 0.300 1 204 21 21 SER CB C 63.852 0.300 1 205 21 21 SER N N 116.191 0.200 1 206 22 22 SER H H 8.113 0.020 1 207 22 22 SER HA H 4.099 0.020 1 208 22 22 SER HB2 H 4.310 0.020 2 209 22 22 SER HB3 H 4.231 0.020 2 210 22 22 SER C C 170.369 0.300 1 211 22 22 SER CA C 59.140 0.300 1 212 22 22 SER CB C 61.339 0.300 1 213 22 22 SER N N 111.723 0.200 1 214 23 23 LEU H H 7.111 0.020 1 215 23 23 LEU HA H 4.898 0.020 1 216 23 23 LEU HB2 H 1.811 0.020 1 217 23 23 LEU HB3 H 0.838 0.020 1 218 23 23 LEU HG H 1.441 0.020 1 219 23 23 LEU HD1 H 0.924 0.020 1 220 23 23 LEU HD2 H 0.228 0.020 1 221 23 23 LEU C C 173.712 0.300 1 222 23 23 LEU CA C 53.083 0.300 1 223 23 23 LEU CB C 46.062 0.300 1 224 23 23 LEU CG C 26.201 0.300 1 225 23 23 LEU CD1 C 27.367 0.300 1 226 23 23 LEU CD2 C 24.284 0.300 1 227 23 23 LEU N N 115.988 0.200 1 228 24 24 ALA H H 8.904 0.020 1 229 24 24 ALA HA H 4.466 0.020 1 230 24 24 ALA HB H 1.314 0.020 1 231 24 24 ALA C C 173.491 0.300 1 232 24 24 ALA CA C 51.167 0.300 1 233 24 24 ALA CB C 23.237 0.300 1 234 24 24 ALA N N 119.898 0.200 1 235 25 25 CYS H H 9.847 0.001 1 236 25 25 CYS HA H 4.452 0.020 1 237 25 25 CYS HB2 H 3.061 0.020 1 238 25 25 CYS HB3 H 2.589 0.020 1 239 25 25 CYS C C 171.574 0.300 1 240 25 25 CYS CA C 56.132 0.300 1 241 25 25 CYS CB C 39.179 0.300 1 242 25 25 CYS N N 122.945 0.200 1 243 26 26 SER H H 7.791 0.020 1 244 26 26 SER HA H 4.543 0.020 1 245 26 26 SER HB2 H 4.069 0.020 1 246 26 26 SER HB3 H 3.695 0.020 1 247 26 26 SER CA C 57.773 0.300 1 248 26 26 SER CB C 63.789 0.300 1 249 26 26 SER N N 122.285 0.200 1 250 27 27 THR H H 8.874 0.020 1 251 27 27 THR HA H 3.778 0.020 1 252 27 27 THR HB H 4.169 0.020 1 253 27 27 THR HG2 H 1.260 0.020 1 254 27 27 THR C C 172.781 0.300 1 255 27 27 THR CA C 65.390 0.300 1 256 27 27 THR CB C 68.458 0.300 1 257 27 27 THR CG2 C 22.214 0.300 1 258 27 27 THR N N 122.390 0.200 1 259 28 28 LYS H H 7.609 0.020 1 260 28 28 LYS HA H 4.031 0.020 1 261 28 28 LYS HB2 H 1.437 0.020 2 262 28 28 LYS HB3 H 1.195 0.020 2 263 28 28 LYS HG2 H 1.062 0.020 2 264 28 28 LYS HG3 H 0.840 0.020 2 265 28 28 LYS HD2 H 1.468 0.020 2 266 28 28 LYS HD3 H 1.447 0.001 2 267 28 28 LYS HE2 H 2.844 0.020 1 268 28 28 LYS HE3 H 2.844 0.020 1 269 28 28 LYS C C 174.613 0.300 1 270 28 28 LYS CA C 57.799 0.300 1 271 28 28 LYS CB C 33.164 0.300 1 272 28 28 LYS CG C 24.740 0.040 1 273 28 28 LYS CD C 28.851 0.055 1 274 28 28 LYS CE C 42.021 0.300 1 275 28 28 LYS N N 118.883 0.200 1 276 29 29 HIS H H 7.450 0.020 1 277 29 29 HIS HA H 4.284 0.020 1 278 29 29 HIS HB2 H 1.625 0.001 1 279 29 29 HIS HD2 H 6.998 0.020 1 280 29 29 HIS HE1 H 8.259 0.020 1 281 29 29 HIS CA C 55.586 0.300 1 282 29 29 HIS CB C 29.062 0.300 1 283 29 29 HIS CD2 C 120.575 0.300 1 284 29 29 HIS CE1 C 137.593 0.300 1 285 29 29 HIS N N 113.398 0.200 1 286 30 30 LYS H H 8.261 0.020 1 287 30 30 LYS HA H 3.888 0.020 1 288 30 30 LYS HB2 H 1.697 0.020 1 289 30 30 LYS HB3 H 1.613 0.020 1 290 30 30 LYS HG2 H 1.154 0.020 1 291 30 30 LYS HG3 H 1.207 0.020 1 292 30 30 LYS HD2 H 2.264 0.020 1 293 30 30 LYS HD3 H 1.960 0.020 1 294 30 30 LYS CA C 57.500 0.300 1 295 30 30 LYS CB C 29.609 0.300 1 296 30 30 LYS CG C 25.234 0.300 1 297 30 30 LYS CD C 28.242 0.300 1 298 30 30 LYS N N 116.344 0.200 1 299 31 31 TRP H H 8.483 0.020 1 300 31 31 TRP HA H 5.477 0.020 1 301 31 31 TRP HB2 H 3.031 0.003 1 302 31 31 TRP HB3 H 2.486 0.001 1 303 31 31 TRP HD1 H 6.874 0.020 1 304 31 31 TRP HE1 H 10.147 0.001 1 305 31 31 TRP HE3 H 7.205 0.020 1 306 31 31 TRP HZ2 H 7.085 0.020 1 307 31 31 TRP HZ3 H 6.954 0.020 1 308 31 31 TRP HH2 H 7.048 0.020 1 309 31 31 TRP C C 174.754 0.300 1 310 31 31 TRP CA C 55.756 0.300 1 311 31 31 TRP CB C 30.976 0.300 1 312 31 31 TRP CD1 C 126.803 0.300 1 313 31 31 TRP CE3 C 121.250 0.300 1 314 31 31 TRP CZ2 C 114.069 0.300 1 315 31 31 TRP CZ3 C 121.805 0.300 1 316 31 31 TRP CH2 C 124.225 0.300 1 317 31 31 TRP N N 117.766 0.200 1 318 31 31 TRP NE1 N 129.039 0.200 1 319 32 32 CYS H H 8.474 0.020 1 320 32 32 CYS HA H 4.747 0.020 1 321 32 32 CYS HB2 H 3.161 0.020 1 322 32 32 CYS HB3 H 2.509 0.020 1 323 32 32 CYS C C 171.472 0.300 1 324 32 32 CYS CA C 54.733 0.300 1 325 32 32 CYS CB C 39.524 0.300 1 326 32 32 CYS N N 118.984 0.200 1 327 33 33 LYS H H 9.027 0.020 1 328 33 33 LYS HA H 4.717 0.020 1 329 33 33 LYS HB2 H 1.828 0.020 1 330 33 33 LYS HB3 H 1.955 0.020 1 331 33 33 LYS HG2 H 1.398 0.020 1 332 33 33 LYS HG3 H 1.474 0.020 1 333 33 33 LYS HD2 H 1.370 0.020 1 334 33 33 LYS HD3 H 1.593 0.020 1 335 33 33 LYS HE2 H 2.945 0.020 2 336 33 33 LYS HE3 H 2.798 0.020 2 337 33 33 LYS C C 172.236 0.300 1 338 33 33 LYS CA C 54.730 0.300 1 339 33 33 LYS CB C 35.429 0.300 1 340 33 33 LYS CG C 23.752 0.300 1 341 33 33 LYS CD C 28.884 0.300 1 342 33 33 LYS CE C 41.522 0.300 1 343 33 33 LYS N N 124.672 0.200 1 344 34 34 TYR H H 8.092 0.020 1 345 34 34 TYR HA H 4.878 0.020 1 346 34 34 TYR HB2 H 2.922 0.020 1 347 34 34 TYR HB3 H 3.168 0.020 1 348 34 34 TYR HD1 H 7.225 0.020 1 349 34 34 TYR HD2 H 7.225 0.020 1 350 34 34 TYR HE1 H 6.646 0.020 1 351 34 34 TYR HE2 H 6.646 0.020 1 352 34 34 TYR C C 174.034 0.300 1 353 34 34 TYR CA C 59.262 0.300 1 354 34 34 TYR CB C 38.633 0.300 1 355 34 34 TYR CD1 C 133.349 0.300 1 356 34 34 TYR CE1 C 118.671 0.300 1 357 34 34 TYR N N 120.102 0.200 1 358 35 35 GLU H H 8.754 0.020 1 359 35 35 GLU HA H 4.462 0.020 1 360 35 35 GLU HB2 H 2.045 0.020 2 361 35 35 GLU HB3 H 1.870 0.001 2 362 35 35 GLU HG2 H 2.242 0.020 1 363 35 35 GLU HG3 H 2.242 0.020 1 364 35 35 GLU C C 172.127 0.300 1 365 35 35 GLU CA C 56.267 0.300 1 366 35 35 GLU CB C 30.852 0.055 1 367 35 35 GLU CG C 35.351 0.300 1 368 35 35 GLU N N 124.362 0.023 1 369 36 36 LEU H H 7.886 0.001 1 370 36 36 LEU HA H 4.229 0.020 1 371 36 36 LEU HB2 H 1.606 0.002 1 372 36 36 LEU HB3 H 1.606 0.002 1 373 36 36 LEU HG H 1.601 0.020 1 374 36 36 LEU HD1 H 0.898 0.001 1 375 36 36 LEU HD2 H 0.898 0.002 1 376 36 36 LEU CA C 56.679 0.300 1 377 36 36 LEU CB C 43.554 0.300 1 378 36 36 LEU CG C 27.422 0.300 1 379 36 36 LEU CD1 C 23.867 0.300 1 380 36 36 LEU N N 128.734 0.200 1 stop_ save_