data_25775 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of spider-venom peptide Hm1a ; _BMRB_accession_number 25775 _BMRB_flat_file_name bmr25775.str _Entry_type original _Submission_date 2015-08-27 _Accession_date 2015-08-27 _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 Undheim Eivind AB . 2 King Glenn F. . 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" 197 "13C chemical shifts" 107 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-25 original BMRB . stop_ _Original_release_date 2016-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of spider-venom peptide Hm1a ; _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 Undheim Eivind AB . 2 King Glenn F. . 3 Mobli Mehdi . . 4 Petrou Steven . . 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_reference_citation _Saveframe_category citation _Citation_full . _Citation_title ; Novel tarantula toxins for subtypes of voltage-dependent potassium channels in the Kv2 and Kv4 subfamilies. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12065754 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Escoubas Pierre . . 2 Diochot Sylvie . . 3 Celerier Marie-Louise . . 4 Nakajima Terumi . . 5 Lazdunski Michel . . stop_ _Journal_abbreviation 'Mol. Pharmacol.' _Journal_name_full . _Journal_volume 62 _Journal_issue 1 _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 48 _Page_last 57 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'spider-venom peptide Hm1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'spider-venom peptide Hm1a' $Hm1a 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_Hm1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hm1a _Molecular_mass 4008.488 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; ECRYLFGGCSSTSDCCKHLS CRSDWKYCAWDGTFS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 CYS 3 3 ARG 4 4 TYR 5 5 LEU 6 6 PHE 7 7 GLY 8 8 GLY 9 9 CYS 10 10 SER 11 11 SER 12 12 THR 13 13 SER 14 14 ASP 15 15 CYS 16 16 CYS 17 17 LYS 18 18 HIS 19 19 LEU 20 20 SER 21 21 CYS 22 22 ARG 23 23 SER 24 24 ASP 25 25 TRP 26 26 LYS 27 27 TYR 28 28 CYS 29 29 ALA 30 30 TRP 31 31 ASP 32 32 GLY 33 33 THR 34 34 PHE 35 35 SER 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 $Hm1a spiders 268413 Eukaryota Metazoa Heteroscodra maculata 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 $Hm1a 'chemical synthesis' . . . . . 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 $Hm1a 1.0 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' '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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle estimation' 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-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4 . 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 4.77 internal indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1.000000000 water N 15 protons ppm 4.77 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 '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 'spider-venom peptide Hm1a' _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 GLU HA H 4.144 0.02 1 2 1 1 GLU HB2 H 2.184 0.02 1 3 1 1 GLU HB3 H 2.184 0.02 1 4 1 1 GLU HG2 H 2.616 0.02 1 5 1 1 GLU HG3 H 2.616 0.02 1 6 1 1 GLU CA C 55.071 0.3 1 7 1 1 GLU CB C 29.047 0.3 1 8 1 1 GLU CG C 32.510 0.3 1 9 2 2 CYS H H 8.654 0.02 1 10 2 2 CYS HA H 4.658 0.02 1 11 2 2 CYS HB2 H 2.814 0.02 2 12 2 2 CYS HB3 H 3.097 0.02 2 13 2 2 CYS CA C 54.925 0.3 1 14 2 2 CYS CB C 41.735 0.3 1 15 2 2 CYS N N 120.899 0.2 1 16 3 3 ARG H H 8.889 0.02 1 17 3 3 ARG HA H 4.429 0.02 1 18 3 3 ARG HB2 H 1.671 0.02 2 19 3 3 ARG HB3 H 2.011 0.02 2 20 3 3 ARG HG2 H 1.970 0.02 2 21 3 3 ARG HG3 H 1.769 0.02 2 22 3 3 ARG HD2 H 3.250 0.02 2 23 3 3 ARG HD3 H 3.220 0.02 2 24 3 3 ARG HE H 7.228 0.02 1 25 3 3 ARG CA C 55.196 0.3 1 26 3 3 ARG CB C 31.600 0.3 1 27 3 3 ARG CG C 27.228 0.3 1 28 3 3 ARG CD C 43.194 0.3 1 29 3 3 ARG N N 120.390 0.2 1 30 3 3 ARG NE N 85.900 0.2 1 31 4 4 TYR H H 8.224 0.02 1 32 4 4 TYR HA H 4.250 0.02 1 33 4 4 TYR HB2 H 3.155 0.02 2 34 4 4 TYR HB3 H 2.913 0.02 2 35 4 4 TYR HD1 H 7.149 0.02 1 36 4 4 TYR HD2 H 7.149 0.02 1 37 4 4 TYR HE1 H 6.924 0.02 1 38 4 4 TYR HE2 H 6.924 0.02 1 39 4 4 TYR CA C 55.999 0.3 1 40 4 4 TYR CB C 39.026 0.3 1 41 4 4 TYR CD1 C 133.028 0.3 1 42 4 4 TYR CE2 C 118.944 0.3 1 43 4 4 TYR N N 122.181 0.2 1 44 5 5 LEU H H 6.651 0.02 1 45 5 5 LEU HA H 3.367 0.02 1 46 5 5 LEU HB2 H 1.156 0.02 2 47 5 5 LEU HB3 H 0.699 0.02 2 48 5 5 LEU HG H 0.549 0.02 1 49 5 5 LEU HD1 H 0.182 0.02 1 50 5 5 LEU HD2 H 0.307 0.02 1 51 5 5 LEU CA C 56.665 0.3 1 52 5 5 LEU CB C 42.253 0.3 1 53 5 5 LEU CG C 26.879 0.3 1 54 5 5 LEU CD1 C 25.557 0.3 1 55 5 5 LEU CD2 C 23.198 0.3 1 56 5 5 LEU N N 121.370 0.2 1 57 6 6 PHE H H 8.869 0.02 1 58 6 6 PHE HA H 3.768 0.02 1 59 6 6 PHE HB2 H 3.386 0.02 2 60 6 6 PHE HB3 H 3.100 0.02 2 61 6 6 PHE HD1 H 6.647 0.02 1 62 6 6 PHE HD2 H 6.647 0.02 1 63 6 6 PHE HE1 H 7.223 0.02 1 64 6 6 PHE HE2 H 7.223 0.02 1 65 6 6 PHE HZ H 7.150 0.02 1 66 6 6 PHE CA C 60.279 0.3 1 67 6 6 PHE CB C 36.071 0.3 1 68 6 6 PHE CD2 C 131.139 0.3 1 69 6 6 PHE CE1 C 131.288 0.3 1 70 6 6 PHE CZ C 129.814 0.3 1 71 6 6 PHE N N 117.688 0.2 1 72 7 7 GLY H H 9.113 0.02 1 73 7 7 GLY HA2 H 4.181 0.02 2 74 7 7 GLY HA3 H 3.473 0.02 2 75 7 7 GLY CA C 45.380 0.3 1 76 7 7 GLY N N 110.878 0.2 1 77 8 8 GLY H H 8.729 0.02 1 78 8 8 GLY HA2 H 3.779 0.02 2 79 8 8 GLY HA3 H 4.470 0.02 2 80 8 8 GLY CA C 46.075 0.3 1 81 8 8 GLY N N 111.369 0.2 1 82 9 9 CYS H H 7.894 0.02 1 83 9 9 CYS HA H 4.948 0.02 1 84 9 9 CYS HB2 H 3.202 0.02 1 85 9 9 CYS HB3 H 3.202 0.02 1 86 9 9 CYS CA C 53.667 0.3 1 87 9 9 CYS CB C 47.288 0.3 1 88 9 9 CYS N N 115.842 0.2 1 89 10 10 SER H H 8.986 0.02 1 90 10 10 SER HA H 4.591 0.02 1 91 10 10 SER HB2 H 3.899 0.02 2 92 10 10 SER HB3 H 3.861 0.02 2 93 10 10 SER CA C 58.794 0.3 1 94 10 10 SER CB C 64.468 0.3 1 95 10 10 SER N N 113.651 0.2 1 96 11 11 SER H H 8.009 0.02 1 97 11 11 SER HA H 4.668 0.02 1 98 11 11 SER HB2 H 3.798 0.02 2 99 11 11 SER HB3 H 4.024 0.02 2 100 11 11 SER CA C 56.868 0.3 1 101 11 11 SER CB C 65.742 0.3 1 102 11 11 SER N N 115.967 0.2 1 103 12 12 THR H H 9.412 0.02 1 104 12 12 THR HA H 3.808 0.02 1 105 12 12 THR HB H 4.258 0.02 1 106 12 12 THR HG2 H 1.379 0.02 1 107 12 12 THR CA C 67.368 0.3 1 108 12 12 THR CB C 69.100 0.3 1 109 12 12 THR CG2 C 23.651 0.3 1 110 12 12 THR N N 123.963 0.2 1 111 13 13 SER H H 8.728 0.02 1 112 13 13 SER HA H 4.012 0.02 1 113 13 13 SER HB2 H 3.852 0.02 1 114 13 13 SER HB3 H 3.852 0.02 1 115 13 13 SER CA C 60.968 0.3 1 116 13 13 SER CB C 62.880 0.3 1 117 13 13 SER N N 121.263 0.2 1 118 14 14 ASP H H 8.619 0.02 1 119 14 14 ASP HA H 4.237 0.02 1 120 14 14 ASP HB2 H 2.546 0.02 2 121 14 14 ASP HB3 H 2.347 0.02 2 122 14 14 ASP CA C 54.990 0.3 1 123 14 14 ASP CB C 37.416 0.3 1 124 14 14 ASP N N 118.050 0.2 1 125 15 15 CYS H H 8.058 0.02 1 126 15 15 CYS HA H 5.121 0.02 1 127 15 15 CYS HB2 H 3.138 0.02 2 128 15 15 CYS HB3 H 2.866 0.02 2 129 15 15 CYS CA C 53.598 0.3 1 130 15 15 CYS CB C 40.960 0.3 1 131 15 15 CYS N N 117.779 0.2 1 132 16 16 CYS H H 9.093 0.02 1 133 16 16 CYS HA H 4.580 0.02 1 134 16 16 CYS HB2 H 3.378 0.02 2 135 16 16 CYS HB3 H 2.264 0.02 2 136 16 16 CYS CA C 53.616 0.3 1 137 16 16 CYS CB C 39.385 0.3 1 138 16 16 CYS N N 120.718 0.2 1 139 17 17 LYS H H 7.907 0.02 1 140 17 17 LYS HA H 3.939 0.02 1 141 17 17 LYS HB2 H 1.651 0.02 2 142 17 17 LYS HB3 H 1.451 0.02 2 143 17 17 LYS HG2 H 1.227 0.02 2 144 17 17 LYS HG3 H 1.000 0.02 2 145 17 17 LYS HD2 H 1.576 0.02 1 146 17 17 LYS HD3 H 1.576 0.02 1 147 17 17 LYS HE2 H 2.894 0.02 2 148 17 17 LYS HE3 H 2.909 0.02 2 149 17 17 LYS CA C 58.078 0.3 1 150 17 17 LYS CB C 32.479 0.3 1 151 17 17 LYS CG C 24.545 0.3 1 152 17 17 LYS CD C 29.111 0.3 1 153 17 17 LYS CE C 41.949 0.3 1 154 17 17 LYS N N 117.710 0.2 1 155 18 18 HIS H H 8.578 0.02 1 156 18 18 HIS HA H 4.200 0.02 1 157 18 18 HIS HB2 H 3.867 0.02 2 158 18 18 HIS HB3 H 3.469 0.02 2 159 18 18 HIS HD2 H 7.212 0.02 1 160 18 18 HIS HE1 H 8.606 0.02 1 161 18 18 HIS CA C 57.848 0.3 1 162 18 18 HIS CB C 26.901 0.3 1 163 18 18 HIS CD2 C 119.695 0.3 1 164 18 18 HIS CE1 C 136.313 0.3 1 165 18 18 HIS N N 112.192 0.2 1 166 19 19 LEU H H 7.894 0.02 1 167 19 19 LEU HA H 5.056 0.02 1 168 19 19 LEU HB2 H 2.019 0.02 2 169 19 19 LEU HB3 H 1.078 0.02 2 170 19 19 LEU HG H 1.240 0.02 1 171 19 19 LEU HD1 H 0.551 0.02 1 172 19 19 LEU HD2 H -0.061 0.02 1 173 19 19 LEU CA C 54.039 0.3 1 174 19 19 LEU CB C 44.366 0.3 1 175 19 19 LEU CG C 27.072 0.3 1 176 19 19 LEU CD1 C 25.898 0.3 1 177 19 19 LEU CD2 C 24.837 0.3 1 178 19 19 LEU N N 118.755 0.2 1 179 20 20 SER H H 9.339 0.02 1 180 20 20 SER HA H 4.848 0.02 1 181 20 20 SER HB2 H 3.767 0.02 1 182 20 20 SER HB3 H 3.767 0.02 1 183 20 20 SER CA C 56.143 0.3 1 184 20 20 SER CB C 65.870 0.3 1 185 20 20 SER N N 113.497 0.2 1 186 21 21 CYS H H 8.700 0.02 1 187 21 21 CYS HA H 4.638 0.02 1 188 21 21 CYS HB2 H 2.801 0.02 2 189 21 21 CYS HB3 H 2.462 0.02 2 190 21 21 CYS CA C 53.379 0.3 1 191 21 21 CYS CB C 41.159 0.3 1 192 21 21 CYS N N 123.504 0.2 1 193 22 22 ARG H H 8.425 0.02 1 194 22 22 ARG HA H 4.184 0.02 1 195 22 22 ARG HB2 H 1.786 0.02 2 196 22 22 ARG HB3 H 1.505 0.02 2 197 22 22 ARG HG2 H 1.479 0.02 2 198 22 22 ARG HG3 H 1.406 0.02 2 199 22 22 ARG HD2 H 2.807 0.02 2 200 22 22 ARG HD3 H 2.600 0.02 2 201 22 22 ARG HE H 7.703 0.02 1 202 22 22 ARG CA C 56.079 0.3 1 203 22 22 ARG CB C 30.375 0.3 1 204 22 22 ARG CG C 26.783 0.3 1 205 22 22 ARG CD C 42.800 0.3 1 206 22 22 ARG N N 131.352 0.2 1 207 22 22 ARG NE N 84.070 0.2 1 208 23 23 SER H H 8.191 0.02 1 209 23 23 SER HA H 4.259 0.02 1 210 23 23 SER HB2 H 3.848 0.02 2 211 23 23 SER HB3 H 3.886 0.02 2 212 23 23 SER CA C 60.879 0.3 1 213 23 23 SER CB C 63.926 0.3 1 214 23 23 SER N N 116.579 0.2 1 215 24 24 ASP H H 7.746 0.02 1 216 24 24 ASP HA H 4.591 0.02 1 217 24 24 ASP HB2 H 2.940 0.02 2 218 24 24 ASP HB3 H 2.904 0.02 2 219 24 24 ASP CA C 55.687 0.3 1 220 24 24 ASP CB C 39.538 0.3 1 221 24 24 ASP N N 118.399 0.2 1 222 25 25 TRP H H 7.962 0.02 1 223 25 25 TRP HA H 4.671 0.02 1 224 25 25 TRP HB2 H 3.182 0.02 2 225 25 25 TRP HB3 H 2.300 0.02 2 226 25 25 TRP HD1 H 7.002 0.02 1 227 25 25 TRP HE1 H 10.067 0.02 1 228 25 25 TRP HE3 H 7.528 0.02 1 229 25 25 TRP HZ2 H 7.470 0.02 1 230 25 25 TRP HZ3 H 7.143 0.02 1 231 25 25 TRP HH2 H 7.247 0.02 1 232 25 25 TRP CA C 54.658 0.3 1 233 25 25 TRP CB C 31.044 0.3 1 234 25 25 TRP CD1 C 126.088 0.3 1 235 25 25 TRP CE3 C 120.980 0.3 1 236 25 25 TRP CZ2 C 114.596 0.3 1 237 25 25 TRP CZ3 C 121.895 0.3 1 238 25 25 TRP CH2 C 124.746 0.3 1 239 25 25 TRP N N 120.253 0.2 1 240 25 25 TRP NE1 N 128.723 0.2 1 241 26 26 LYS H H 8.161 0.02 1 242 26 26 LYS HA H 3.910 0.02 1 243 26 26 LYS HB2 H 2.274 0.02 2 244 26 26 LYS HB3 H 2.080 0.02 2 245 26 26 LYS HG2 H 1.296 0.02 2 246 26 26 LYS HG3 H 1.327 0.02 2 247 26 26 LYS HD2 H 1.700 0.02 2 248 26 26 LYS HD3 H 1.651 0.02 2 249 26 26 LYS HE2 H 3.031 0.02 1 250 26 26 LYS HE3 H 3.031 0.02 1 251 26 26 LYS CA C 56.647 0.3 1 252 26 26 LYS CB C 27.985 0.3 1 253 26 26 LYS CG C 24.565 0.3 1 254 26 26 LYS CD C 28.731 0.3 1 255 26 26 LYS CE C 42.468 0.3 1 256 26 26 LYS N N 114.205 0.2 1 257 27 27 TYR H H 6.879 0.02 1 258 27 27 TYR HA H 5.522 0.02 1 259 27 27 TYR HB2 H 2.643 0.02 2 260 27 27 TYR HB3 H 2.793 0.02 2 261 27 27 TYR HD1 H 6.936 0.02 1 262 27 27 TYR HD2 H 6.936 0.02 1 263 27 27 TYR HE1 H 6.621 0.02 1 264 27 27 TYR HE2 H 6.621 0.02 1 265 27 27 TYR CA C 55.854 0.3 1 266 27 27 TYR CB C 41.270 0.3 1 267 27 27 TYR CD2 C 133.897 0.3 1 268 27 27 TYR CE2 C 118.030 0.3 1 269 27 27 TYR N N 111.730 0.2 1 270 28 28 CYS H H 8.916 0.02 1 271 28 28 CYS HA H 4.863 0.02 1 272 28 28 CYS HB2 H 2.520 0.02 2 273 28 28 CYS HB3 H 2.996 0.02 2 274 28 28 CYS CA C 55.737 0.3 1 275 28 28 CYS CB C 41.013 0.3 1 276 28 28 CYS N N 119.698 0.2 1 277 29 29 ALA H H 9.484 0.02 1 278 29 29 ALA HA H 4.644 0.02 1 279 29 29 ALA HB H 1.484 0.02 1 280 29 29 ALA CA C 50.518 0.3 1 281 29 29 ALA CB C 23.048 0.3 1 282 29 29 ALA N N 128.521 0.2 1 283 30 30 TRP H H 7.950 0.02 1 284 30 30 TRP HA H 4.746 0.02 1 285 30 30 TRP HB2 H 3.411 0.02 2 286 30 30 TRP HB3 H 3.099 0.02 2 287 30 30 TRP HD1 H 7.290 0.02 1 288 30 30 TRP HE1 H 10.115 0.02 1 289 30 30 TRP HE3 H 7.680 0.02 1 290 30 30 TRP HZ2 H 7.330 0.02 1 291 30 30 TRP HZ3 H 7.088 0.02 1 292 30 30 TRP HH2 H 7.209 0.02 1 293 30 30 TRP CB C 29.998 0.3 1 294 30 30 TRP CD1 C 127.698 0.3 1 295 30 30 TRP CE3 C 121.371 0.3 1 296 30 30 TRP CZ2 C 114.523 0.3 1 297 30 30 TRP CZ3 C 121.913 0.3 1 298 30 30 TRP CH2 C 124.662 0.3 1 299 30 30 TRP N N 120.346 0.2 1 300 30 30 TRP NE1 N 129.652 0.2 1 301 31 31 ASP H H 8.669 0.02 1 302 31 31 ASP HA H 4.642 0.02 1 303 31 31 ASP HB2 H 2.723 0.02 2 304 31 31 ASP HB3 H 2.753 0.02 2 305 31 31 ASP CA C 55.142 0.3 1 306 31 31 ASP CB C 38.948 0.3 1 307 31 31 ASP N N 123.675 0.2 1 308 32 32 GLY H H 7.944 0.02 1 309 32 32 GLY HA2 H 3.645 0.02 2 310 32 32 GLY HA3 H 3.965 0.02 2 311 32 32 GLY CA C 45.546 0.3 1 312 32 32 GLY N N 109.050 0.2 1 313 33 33 THR H H 7.944 0.02 1 314 33 33 THR HA H 4.316 0.02 1 315 33 33 THR HB H 4.237 0.02 1 316 33 33 THR HG2 H 1.120 0.02 1 317 33 33 THR CA C 62.025 0.3 1 318 33 33 THR CB C 69.946 0.3 1 319 33 33 THR CG2 C 21.585 0.3 1 320 33 33 THR N N 112.503 0.2 1 321 34 34 PHE H H 8.067 0.02 1 322 34 34 PHE HA H 4.624 0.02 1 323 34 34 PHE HB2 H 2.927 0.02 2 324 34 34 PHE HB3 H 3.050 0.02 2 325 34 34 PHE HD1 H 7.132 0.02 1 326 34 34 PHE HD2 H 7.132 0.02 1 327 34 34 PHE HE1 H 7.212 0.02 1 328 34 34 PHE HE2 H 7.212 0.02 1 329 34 34 PHE HZ H 7.226 0.02 1 330 34 34 PHE CA C 57.395 0.3 1 331 34 34 PHE CB C 40.002 0.3 1 332 34 34 PHE CD1 C 132.136 0.3 1 333 34 34 PHE CE1 C 131.292 0.3 1 334 34 34 PHE CZ C 129.526 0.3 1 335 34 34 PHE N N 121.576 0.2 1 336 35 35 SER H H 8.047 0.02 1 337 35 35 SER HA H 4.223 0.02 1 338 35 35 SER HB2 H 3.754 0.02 2 339 35 35 SER HB3 H 3.825 0.02 2 340 35 35 SER CA C 58.518 0.3 1 341 35 35 SER CB C 64.283 0.3 1 342 35 35 SER N N 119.305 0.2 1 stop_ save_