data_25848 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments and structure calculation of spider toxin pi-hexatoxin-Hi1a ; _BMRB_accession_number 25848 _BMRB_flat_file_name bmr25848.str _Entry_type original _Submission_date 2015-10-13 _Accession_date 2015-10-13 _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 Chin Yanni K.-Y. . 2 Pineda Sandy S. . 3 Mobli Mehdi . . 4 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" 448 "13C chemical shifts" 299 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-13 original BMRB . stop_ _Original_release_date 2016-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa ; _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 Pineda Sandy S. . 2 Chin Yanni K.-Y. . 3 Senff Sebastian . . 4 Mobli Mehdi . . 5 Escoubas Pierre . . 6 Nicholson Graham . . 7 Kass Quentin . . 8 Fry Bryan G. . 9 Mattick John S. . 10 King Glenn F. . stop_ _Journal_abbreviation 'Nature Commun.' _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 'spider toxin pi-hexatoxin-Hi1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hi1a $hi1a 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_hi1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hi1a _Molecular_mass 8750.226 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; SNECIRKWLSCVDRKNDCCE GLECYKRRHSFEVCVPIPGF CLVKWKQCDGRERDCCAGLE CWKRSGNKSSVCAPIT ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASN 3 GLU 4 CYS 5 ILE 6 ARG 7 LYS 8 TRP 9 LEU 10 SER 11 CYS 12 VAL 13 ASP 14 ARG 15 LYS 16 ASN 17 ASP 18 CYS 19 CYS 20 GLU 21 GLY 22 LEU 23 GLU 24 CYS 25 TYR 26 LYS 27 ARG 28 ARG 29 HIS 30 SER 31 PHE 32 GLU 33 VAL 34 CYS 35 VAL 36 PRO 37 ILE 38 PRO 39 GLY 40 PHE 41 CYS 42 LEU 43 VAL 44 LYS 45 TRP 46 LYS 47 GLN 48 CYS 49 ASP 50 GLY 51 ARG 52 GLU 53 ARG 54 ASP 55 CYS 56 CYS 57 ALA 58 GLY 59 LEU 60 GLU 61 CYS 62 TRP 63 LYS 64 ARG 65 SER 66 GLY 67 ASN 68 LYS 69 SER 70 SER 71 VAL 72 CYS 73 ALA 74 PRO 75 ILE 76 THR 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 $hi1a spiders 153481 Eukaryota Metazoa Hadronyche infensa 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 $hi1a 'recombinant technology' . Escherichia coli BL21 'pLICC vector' 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 $hi1a 300 uM '[U-99% 13C; U-99% 15N]' D2O 5 % 'natural abundance' DSS 10 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 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 'Dihedral angle prediction' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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' 'peak picking' stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version . loop_ _Vendor _Address _Electronic_address 'Hoch JC' . . stop_ loop_ _Task processing 'processing NUS data' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _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_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '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 hi1a _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 4.145 0.02 1 2 1 1 SER HB2 H 3.965 0.02 2 3 1 1 SER HB3 H 3.965 0.02 2 4 1 1 SER C C 170.743 0.3 1 5 1 1 SER CA C 57.396 0.3 1 6 1 1 SER CB C 62.993 0.3 1 7 2 2 ASN HA H 4.711 0.02 1 8 2 2 ASN HB2 H 2.843 0.02 2 9 2 2 ASN HB3 H 2.692 0.02 2 10 2 2 ASN HD21 H 7.594 0.02 2 11 2 2 ASN HD22 H 6.910 0.02 2 12 2 2 ASN C C 174.785 0.3 1 13 2 2 ASN CB C 38.820 0.3 1 14 2 2 ASN ND2 N 112.907 0.2 1 15 3 3 GLU H H 8.470 0.02 1 16 3 3 GLU HA H 4.348 0.02 1 17 3 3 GLU HB2 H 2.083 0.02 2 18 3 3 GLU HB3 H 1.916 0.02 2 19 3 3 GLU HG2 H 2.292 0.02 2 20 3 3 GLU HG3 H 2.292 0.02 2 21 3 3 GLU C C 176.060 0.3 1 22 3 3 GLU CA C 56.267 0.3 1 23 3 3 GLU CB C 30.187 0.3 1 24 3 3 GLU CG C 35.961 0.3 1 25 3 3 GLU N N 121.744 0.2 1 26 4 4 CYS H H 8.317 0.02 1 27 4 4 CYS HA H 4.797 0.02 1 28 4 4 CYS HB2 H 3.023 0.02 2 29 4 4 CYS HB3 H 3.151 0.02 2 30 4 4 CYS C C 173.263 0.3 1 31 4 4 CYS CB C 42.301 0.3 1 32 4 4 CYS N N 119.765 0.2 1 33 5 5 ILE H H 8.912 0.02 1 34 5 5 ILE HA H 3.888 0.02 1 35 5 5 ILE HB H 1.680 0.02 1 36 5 5 ILE HG12 H 1.532 0.02 2 37 5 5 ILE HG13 H 0.872 0.02 2 38 5 5 ILE HG2 H 0.979 0.02 1 39 5 5 ILE HD1 H 0.885 0.02 1 40 5 5 ILE C C 173.890 0.3 1 41 5 5 ILE CA C 62.516 0.3 1 42 5 5 ILE CB C 39.280 0.3 1 43 5 5 ILE CG1 C 27.231 0.3 1 44 5 5 ILE CG2 C 20.705 0.3 1 45 5 5 ILE CD1 C 14.806 0.3 1 46 5 5 ILE N N 122.940 0.2 1 47 6 6 ARG H H 7.528 0.02 1 48 6 6 ARG HA H 3.862 0.02 1 49 6 6 ARG HB2 H 1.987 0.02 2 50 6 6 ARG HB3 H 1.663 0.02 2 51 6 6 ARG HG2 H 1.799 0.02 2 52 6 6 ARG HG3 H 1.669 0.02 2 53 6 6 ARG HD2 H 3.205 0.02 2 54 6 6 ARG HD3 H 3.205 0.02 2 55 6 6 ARG C C 174.259 0.3 1 56 6 6 ARG CA C 56.018 0.3 1 57 6 6 ARG CB C 31.777 0.3 1 58 6 6 ARG CG C 28.695 0.3 1 59 6 6 ARG CD C 43.510 0.3 1 60 6 6 ARG N N 125.981 0.2 1 61 7 7 LYS H H 7.558 0.02 1 62 7 7 LYS HA H 3.286 0.02 1 63 7 7 LYS HB2 H 1.268 0.02 2 64 7 7 LYS HB3 H 1.137 0.02 2 65 7 7 LYS HG2 H 0.625 0.02 2 66 7 7 LYS HG3 H 0.298 0.02 2 67 7 7 LYS HD2 H 1.304 0.02 2 68 7 7 LYS HD3 H 1.304 0.02 2 69 7 7 LYS HE2 H 2.570 0.02 2 70 7 7 LYS HE3 H 2.570 0.02 2 71 7 7 LYS C C 175.417 0.3 1 72 7 7 LYS CA C 58.323 0.3 1 73 7 7 LYS CB C 32.671 0.3 1 74 7 7 LYS CG C 23.202 0.3 1 75 7 7 LYS CD C 29.631 0.3 1 76 7 7 LYS CE C 41.235 0.3 1 77 7 7 LYS N N 116.267 0.2 1 78 8 8 TRP H H 9.357 0.02 1 79 8 8 TRP HA H 4.260 0.02 1 80 8 8 TRP HB2 H 3.698 0.02 2 81 8 8 TRP HB3 H 3.527 0.02 2 82 8 8 TRP HD1 H 7.130 0.02 1 83 8 8 TRP HE1 H 10.243 0.02 1 84 8 8 TRP HE3 H 7.521 0.02 1 85 8 8 TRP HZ2 H 7.535 0.02 1 86 8 8 TRP HZ3 H 7.096 0.02 1 87 8 8 TRP HH2 H 7.242 0.02 1 88 8 8 TRP C C 175.069 0.3 1 89 8 8 TRP CA C 58.008 0.3 1 90 8 8 TRP CB C 27.687 0.3 1 91 8 8 TRP CD1 C 127.221 0.3 1 92 8 8 TRP CE3 C 121.483 0.3 1 93 8 8 TRP CZ3 C 121.545 0.3 1 94 8 8 TRP CH2 C 124.820 0.3 1 95 8 8 TRP N N 115.300 0.2 1 96 8 8 TRP NE1 N 127.904 0.2 1 97 9 9 LEU H H 7.701 0.02 1 98 9 9 LEU HA H 4.697 0.02 1 99 9 9 LEU HB2 H 1.984 0.02 2 100 9 9 LEU HB3 H 1.473 0.02 2 101 9 9 LEU HG H 1.553 0.02 1 102 9 9 LEU HD1 H 0.900 0.02 2 103 9 9 LEU HD2 H 0.918 0.02 2 104 9 9 LEU C C 176.636 0.3 1 105 9 9 LEU CB C 42.248 0.3 1 106 9 9 LEU CG C 27.244 0.3 1 107 9 9 LEU CD1 C 22.678 0.3 2 108 9 9 LEU CD2 C 26.010 0.3 2 109 9 9 LEU N N 120.240 0.2 1 110 10 10 SER H H 8.148 0.02 1 111 10 10 SER HA H 4.704 0.02 1 112 10 10 SER HB2 H 3.744 0.02 2 113 10 10 SER HB3 H 3.990 0.02 2 114 10 10 SER CB C 64.064 0.3 1 115 10 10 SER N N 110.077 0.2 1 116 11 11 CYS H H 8.580 0.02 1 117 11 11 CYS HA H 4.870 0.02 1 118 11 11 CYS HB2 H 3.442 0.02 2 119 11 11 CYS HB3 H 3.209 0.02 2 120 11 11 CYS CB C 44.031 0.3 1 121 11 11 CYS N N 121.141 0.2 1 122 12 12 VAL H H 7.776 0.02 1 123 12 12 VAL HA H 3.565 0.02 1 124 12 12 VAL HB H 1.774 0.02 1 125 12 12 VAL HG1 H 1.205 0.02 2 126 12 12 VAL HG2 H 0.879 0.02 2 127 12 12 VAL CA C 65.197 0.3 1 128 12 12 VAL CG1 C 22.637 0.3 2 129 12 12 VAL CG2 C 20.471 0.3 2 130 14 14 ARG HG2 H 1.628 0.02 2 131 14 14 ARG HG3 H 1.484 0.02 2 132 14 14 ARG HD2 H 3.211 0.02 2 133 14 14 ARG HD3 H 3.058 0.02 2 134 14 14 ARG HE H 7.935 0.02 1 135 14 14 ARG CG C 26.732 0.3 1 136 14 14 ARG CD C 44.008 0.3 1 137 14 14 ARG NE N 85.457 0.2 1 138 15 15 LYS H H 7.936 0.02 1 139 15 15 LYS HA H 4.359 0.02 1 140 15 15 LYS HB2 H 1.797 0.02 2 141 15 15 LYS HB3 H 1.797 0.02 2 142 15 15 LYS HG2 H 1.499 0.02 2 143 15 15 LYS HG3 H 1.367 0.02 2 144 15 15 LYS HD2 H 1.681 0.02 2 145 15 15 LYS HD3 H 1.681 0.02 2 146 15 15 LYS HE2 H 3.004 0.02 2 147 15 15 LYS HE3 H 3.004 0.02 2 148 15 15 LYS C C 177.505 0.3 1 149 15 15 LYS CA C 59.442 0.3 1 150 15 15 LYS CB C 32.571 0.3 1 151 15 15 LYS CG C 24.441 0.3 1 152 15 15 LYS CD C 29.433 0.3 1 153 15 15 LYS CE C 42.098 0.3 1 154 15 15 LYS N N 117.195 0.2 1 155 16 16 ASN H H 8.644 0.02 1 156 16 16 ASN HA H 5.075 0.02 1 157 16 16 ASN HB2 H 3.048 0.02 2 158 16 16 ASN HB3 H 2.642 0.02 2 159 16 16 ASN HD21 H 7.617 0.02 2 160 16 16 ASN HD22 H 6.908 0.02 2 161 16 16 ASN C C 176.707 0.3 1 162 16 16 ASN CA C 53.010 0.3 1 163 16 16 ASN CB C 39.169 0.3 1 164 16 16 ASN N N 115.005 0.2 1 165 16 16 ASN ND2 N 113.443 0.2 1 166 17 17 ASP H H 7.592 0.02 1 167 17 17 ASP HA H 4.863 0.02 1 168 17 17 ASP HB2 H 3.189 0.02 2 169 17 17 ASP HB3 H 2.680 0.02 2 170 17 17 ASP C C 176.756 0.3 1 171 17 17 ASP CB C 41.010 0.3 1 172 17 17 ASP N N 118.040 0.2 1 173 18 18 CYS H H 8.729 0.02 1 174 18 18 CYS HA H 4.900 0.02 1 175 18 18 CYS HB2 H 2.897 0.02 2 176 18 18 CYS HB3 H 2.760 0.02 2 177 18 18 CYS C C 176.186 0.3 1 178 18 18 CYS CB C 38.887 0.3 1 179 18 18 CYS N N 119.499 0.2 1 180 19 19 CYS H H 9.086 0.02 1 181 19 19 CYS HA H 4.415 0.02 1 182 19 19 CYS HB2 H 2.427 0.02 2 183 19 19 CYS HB3 H 3.344 0.02 2 184 19 19 CYS C C 171.719 0.3 1 185 19 19 CYS CA C 54.569 0.3 1 186 19 19 CYS CB C 40.917 0.3 1 187 19 19 CYS N N 120.655 0.2 1 188 20 20 GLU H H 8.155 0.02 1 189 20 20 GLU HA H 3.931 0.02 1 190 20 20 GLU HB2 H 2.003 0.02 2 191 20 20 GLU HB3 H 1.852 0.02 2 192 20 20 GLU HG2 H 2.269 0.02 2 193 20 20 GLU HG3 H 2.167 0.02 2 194 20 20 GLU C C 176.509 0.3 1 195 20 20 GLU CA C 57.820 0.3 1 196 20 20 GLU CB C 29.903 0.3 1 197 20 20 GLU CG C 35.971 0.3 1 198 20 20 GLU N N 118.445 0.2 1 199 21 21 GLY H H 8.719 0.02 1 200 21 21 GLY HA2 H 2.035 0.02 2 201 21 21 GLY HA3 H 3.076 0.02 2 202 21 21 GLY C C 172.614 0.3 1 203 21 21 GLY CA C 43.531 0.3 1 204 21 21 GLY N N 113.662 0.2 1 205 22 22 LEU H H 7.641 0.02 1 206 22 22 LEU HA H 5.081 0.02 1 207 22 22 LEU HB2 H 0.861 0.02 2 208 22 22 LEU HB3 H 2.013 0.02 2 209 22 22 LEU HG H 1.079 0.02 1 210 22 22 LEU HD1 H 0.619 0.02 2 211 22 22 LEU HD2 H 0.340 0.02 2 212 22 22 LEU C C 174.927 0.3 1 213 22 22 LEU CA C 52.450 0.3 1 214 22 22 LEU CB C 44.511 0.3 1 215 22 22 LEU CG C 26.429 0.3 1 216 22 22 LEU CD1 C 26.481 0.3 2 217 22 22 LEU CD2 C 22.992 0.3 2 218 22 22 LEU N N 120.372 0.2 1 219 23 23 GLU H H 9.299 0.02 1 220 23 23 GLU HA H 4.708 0.02 1 221 23 23 GLU HB2 H 1.952 0.02 2 222 23 23 GLU HB3 H 1.812 0.02 2 223 23 23 GLU HG2 H 2.122 0.02 2 224 23 23 GLU HG3 H 2.057 0.02 2 225 23 23 GLU C C 173.821 0.3 1 226 23 23 GLU CA C 53.332 0.3 1 227 23 23 GLU CB C 32.486 0.3 1 228 23 23 GLU CG C 33.869 0.3 1 229 23 23 GLU N N 117.193 0.2 1 230 24 24 CYS H H 8.953 0.02 1 231 24 24 CYS HA H 4.801 0.02 1 232 24 24 CYS HB2 H 3.247 0.02 2 233 24 24 CYS HB3 H 3.075 0.02 2 234 24 24 CYS CB C 40.295 0.3 1 235 24 24 CYS N N 123.260 0.2 1 236 25 25 TYR H H 9.338 0.02 1 237 25 25 TYR HA H 4.813 0.02 1 238 25 25 TYR HB2 H 3.084 0.02 2 239 25 25 TYR HB3 H 2.885 0.02 2 240 25 25 TYR HD1 H 7.003 0.02 3 241 25 25 TYR HD2 H 7.003 0.02 3 242 25 25 TYR HE1 H 6.813 0.02 3 243 25 25 TYR HE2 H 6.813 0.02 3 244 25 25 TYR C C 173.768 0.3 1 245 25 25 TYR CB C 43.346 0.3 1 246 25 25 TYR CD1 C 133.176 0.3 1 247 25 25 TYR CD2 C 133.176 0.3 1 248 25 25 TYR CE1 C 118.229 0.3 1 249 25 25 TYR CE2 C 118.229 0.3 1 250 25 25 TYR N N 134.523 0.2 1 251 26 26 LYS H H 8.176 0.02 1 252 26 26 LYS HA H 4.096 0.02 1 253 26 26 LYS HB2 H 1.681 0.02 2 254 26 26 LYS HB3 H 1.478 0.02 2 255 26 26 LYS HG2 H 1.175 0.02 2 256 26 26 LYS HG3 H 1.175 0.02 2 257 26 26 LYS HD2 H 1.572 0.02 2 258 26 26 LYS HD3 H 1.572 0.02 2 259 26 26 LYS HE2 H 2.934 0.02 2 260 26 26 LYS HE3 H 2.934 0.02 2 261 26 26 LYS C C 174.360 0.3 1 262 26 26 LYS CA C 55.938 0.3 1 263 26 26 LYS CB C 32.667 0.3 1 264 26 26 LYS CG C 24.938 0.3 1 265 26 26 LYS CD C 29.312 0.3 1 266 26 26 LYS CE C 42.251 0.3 1 267 26 26 LYS N N 127.496 0.2 1 268 27 27 ARG H H 7.493 0.02 1 269 27 27 ARG HA H 4.225 0.02 1 270 27 27 ARG HB2 H 1.606 0.02 2 271 27 27 ARG HB3 H 1.606 0.02 2 272 27 27 ARG HG2 H 1.743 0.02 2 273 27 27 ARG HG3 H 1.743 0.02 2 274 27 27 ARG HD2 H 3.173 0.02 2 275 27 27 ARG HD3 H 3.173 0.02 2 276 27 27 ARG C C 174.385 0.3 1 277 27 27 ARG CA C 55.989 0.3 1 278 27 27 ARG CB C 32.009 0.3 1 279 27 27 ARG CG C 27.322 0.3 1 280 27 27 ARG N N 125.899 0.2 1 281 28 28 ARG H H 8.519 0.02 1 282 28 28 ARG HA H 3.912 0.02 1 283 28 28 ARG HB2 H 1.706 0.02 2 284 28 28 ARG HB3 H 1.618 0.02 2 285 28 28 ARG HG2 H 1.487 0.02 2 286 28 28 ARG HG3 H 1.487 0.02 2 287 28 28 ARG HD2 H 3.105 0.02 2 288 28 28 ARG HD3 H 3.105 0.02 2 289 28 28 ARG C C 176.613 0.3 1 290 28 28 ARG CA C 57.614 0.3 1 291 28 28 ARG CB C 29.675 0.3 1 292 28 28 ARG CG C 27.157 0.3 1 293 28 28 ARG CD C 43.202 0.3 1 294 28 28 ARG N N 121.214 0.2 1 295 29 29 HIS H H 8.771 0.02 1 296 29 29 HIS HA H 4.480 0.02 1 297 29 29 HIS HB2 H 3.384 0.02 2 298 29 29 HIS HB3 H 3.234 0.02 2 299 29 29 HIS HD2 H 7.207 0.02 1 300 29 29 HIS HE1 H 8.484 0.02 1 301 29 29 HIS C C 174.166 0.3 1 302 29 29 HIS CA C 56.020 0.3 1 303 29 29 HIS CB C 28.134 0.3 1 304 29 29 HIS CD2 C 119.756 0.3 1 305 29 29 HIS CE1 C 136.623 0.3 1 306 29 29 HIS N N 116.413 0.2 1 307 30 30 SER H H 7.826 0.02 1 308 30 30 SER HA H 4.469 0.02 1 309 30 30 SER HB2 H 3.669 0.02 2 310 30 30 SER HB3 H 3.506 0.02 2 311 30 30 SER C C 173.332 0.3 1 312 30 30 SER CA C 57.257 0.3 1 313 30 30 SER CB C 63.559 0.3 1 314 30 30 SER N N 113.403 0.2 1 315 31 31 PHE H H 7.801 0.02 1 316 31 31 PHE HA H 4.793 0.02 1 317 31 31 PHE HB2 H 3.169 0.02 2 318 31 31 PHE HB3 H 3.109 0.02 2 319 31 31 PHE HD1 H 7.310 0.02 3 320 31 31 PHE HD2 H 7.310 0.02 3 321 31 31 PHE HE1 H 7.307 0.02 3 322 31 31 PHE HE2 H 7.307 0.02 3 323 31 31 PHE HZ H 7.323 0.02 1 324 31 31 PHE CB C 40.312 0.3 1 325 31 31 PHE CD1 C 132.459 0.3 1 326 31 31 PHE CD2 C 132.459 0.3 1 327 31 31 PHE CE1 C 131.354 0.3 1 328 31 31 PHE CE2 C 131.354 0.3 1 329 31 31 PHE CZ C 130.413 0.3 1 330 31 31 PHE N N 118.662 0.2 1 331 32 32 GLU HA H 4.610 0.02 1 332 32 32 GLU HB2 H 1.765 0.02 2 333 32 32 GLU HB3 H 1.765 0.02 2 334 32 32 GLU HG2 H 2.394 0.02 2 335 32 32 GLU HG3 H 2.070 0.02 2 336 32 32 GLU CB C 30.289 0.3 1 337 32 32 GLU CG C 36.479 0.3 1 338 33 33 VAL H H 8.581 0.02 1 339 33 33 VAL HA H 5.101 0.02 1 340 33 33 VAL HB H 1.770 0.02 1 341 33 33 VAL HG1 H 0.803 0.02 2 342 33 33 VAL HG2 H 0.843 0.02 2 343 33 33 VAL C C 175.754 0.3 1 344 33 33 VAL CA C 58.545 0.3 1 345 33 33 VAL CB C 37.464 0.3 1 346 33 33 VAL CG1 C 22.551 0.3 2 347 33 33 VAL CG2 C 18.088 0.3 2 348 33 33 VAL N N 121.027 0.2 1 349 34 34 CYS H H 7.968 0.02 1 350 34 34 CYS HA H 5.064 0.02 1 351 34 34 CYS HB2 H 2.870 0.02 2 352 34 34 CYS HB3 H 2.574 0.02 2 353 34 34 CYS C C 174.853 0.3 1 354 34 34 CYS CA C 54.695 0.3 1 355 34 34 CYS CB C 39.974 0.3 1 356 34 34 CYS N N 119.365 0.2 1 357 35 35 VAL H H 9.611 0.02 1 358 35 35 VAL HA H 4.468 0.02 1 359 35 35 VAL HB H 2.186 0.02 1 360 35 35 VAL HG1 H 1.084 0.02 2 361 35 35 VAL HG2 H 0.870 0.02 2 362 35 35 VAL CA C 58.030 0.3 1 363 35 35 VAL CB C 33.216 0.3 1 364 35 35 VAL CG1 C 21.924 0.3 2 365 35 35 VAL CG2 C 20.247 0.3 2 366 35 35 VAL N N 122.141 0.2 1 367 36 36 PRO HA H 4.398 0.02 1 368 36 36 PRO HB2 H 1.728 0.02 2 369 36 36 PRO HB3 H 2.183 0.02 2 370 36 36 PRO HG2 H 2.082 0.02 2 371 36 36 PRO HG3 H 1.538 0.02 2 372 36 36 PRO HD2 H 3.461 0.02 2 373 36 36 PRO HD3 H 2.749 0.02 2 374 36 36 PRO C C 176.509 0.3 1 375 36 36 PRO CA C 63.320 0.3 1 376 36 36 PRO CB C 32.112 0.3 1 377 36 36 PRO CG C 27.714 0.3 1 378 36 36 PRO CD C 50.683 0.3 1 379 37 37 ILE H H 7.927 0.02 1 380 37 37 ILE HA H 4.131 0.02 1 381 37 37 ILE HB H 1.526 0.02 1 382 37 37 ILE HG12 H 1.235 0.02 2 383 37 37 ILE HG13 H 0.864 0.02 2 384 37 37 ILE HG2 H 0.896 0.02 1 385 37 37 ILE HD1 H 0.630 0.02 1 386 37 37 ILE CA C 59.790 0.3 1 387 37 37 ILE CB C 39.566 0.3 1 388 37 37 ILE CG1 C 28.265 0.3 1 389 37 37 ILE CG2 C 16.304 0.3 1 390 37 37 ILE CD1 C 13.939 0.3 1 391 37 37 ILE N N 125.294 0.2 1 392 38 38 PRO HA H 4.337 0.02 1 393 38 38 PRO HB2 H 2.284 0.02 2 394 38 38 PRO HB3 H 1.901 0.02 2 395 38 38 PRO HG2 H 1.929 0.02 2 396 38 38 PRO HG3 H 2.114 0.02 2 397 38 38 PRO HD2 H 3.625 0.02 2 398 38 38 PRO HD3 H 4.123 0.02 2 399 38 38 PRO C C 177.800 0.3 1 400 38 38 PRO CA C 64.094 0.3 1 401 38 38 PRO CB C 31.731 0.3 1 402 38 38 PRO CG C 27.769 0.3 1 403 38 38 PRO CD C 51.421 0.3 1 404 39 39 GLY H H 8.843 0.02 1 405 39 39 GLY HA2 H 4.099 0.02 2 406 39 39 GLY HA3 H 3.664 0.02 2 407 39 39 GLY C C 174.463 0.3 1 408 39 39 GLY CA C 45.463 0.3 1 409 39 39 GLY N N 112.745 0.2 1 410 40 40 PHE H H 7.762 0.02 1 411 40 40 PHE HA H 4.321 0.02 1 412 40 40 PHE HB2 H 3.062 0.02 2 413 40 40 PHE HB3 H 2.974 0.02 2 414 40 40 PHE HD1 H 7.237 0.02 3 415 40 40 PHE HD2 H 7.237 0.02 3 416 40 40 PHE HE1 H 7.196 0.02 3 417 40 40 PHE HE2 H 7.196 0.02 3 418 40 40 PHE HZ H 7.237 0.02 1 419 40 40 PHE C C 174.706 0.3 1 420 40 40 PHE CA C 59.668 0.3 1 421 40 40 PHE CB C 39.815 0.3 1 422 40 40 PHE CD1 C 132.188 0.3 1 423 40 40 PHE CD2 C 132.188 0.3 1 424 40 40 PHE CE1 C 131.446 0.3 1 425 40 40 PHE CE2 C 131.446 0.3 1 426 40 40 PHE CZ C 130.228 0.3 1 427 40 40 PHE N N 120.803 0.2 1 428 41 41 CYS H H 7.040 0.02 1 429 41 41 CYS HA H 4.574 0.02 1 430 41 41 CYS HB2 H 2.820 0.02 2 431 41 41 CYS HB3 H 3.039 0.02 2 432 41 41 CYS C C 171.732 0.3 1 433 41 41 CYS CA C 53.666 0.3 1 434 41 41 CYS CB C 44.109 0.3 1 435 41 41 CYS N N 120.807 0.2 1 436 42 42 LEU H H 8.728 0.02 1 437 42 42 LEU HA H 4.272 0.02 1 438 42 42 LEU HB2 H 1.902 0.02 2 439 42 42 LEU HB3 H 1.204 0.02 2 440 42 42 LEU HG H 1.502 0.02 1 441 42 42 LEU HD1 H 0.885 0.02 2 442 42 42 LEU HD2 H 0.842 0.02 2 443 42 42 LEU C C 173.872 0.3 1 444 42 42 LEU CA C 54.003 0.3 1 445 42 42 LEU CB C 43.826 0.3 1 446 42 42 LEU CG C 26.424 0.3 1 447 42 42 LEU CD1 C 22.686 0.3 2 448 42 42 LEU CD2 C 26.284 0.3 2 449 42 42 LEU N N 119.987 0.2 1 450 43 43 VAL H H 7.192 0.02 1 451 43 43 VAL HA H 3.808 0.02 1 452 43 43 VAL HB H 2.382 0.02 1 453 43 43 VAL HG1 H 0.983 0.02 2 454 43 43 VAL HG2 H 0.878 0.02 2 455 43 43 VAL C C 173.751 0.3 1 456 43 43 VAL CA C 60.258 0.3 1 457 43 43 VAL CB C 32.857 0.3 1 458 43 43 VAL CG1 C 21.571 0.3 2 459 43 43 VAL CG2 C 18.220 0.3 2 460 43 43 VAL N N 115.632 0.2 1 461 44 44 LYS H H 7.531 0.02 1 462 44 44 LYS HA H 3.230 0.02 1 463 44 44 LYS HB2 H 1.192 0.02 2 464 44 44 LYS HB3 H 1.192 0.02 2 465 44 44 LYS HG2 H 0.556 0.02 2 466 44 44 LYS HG3 H -0.018 0.02 2 467 44 44 LYS HD2 H 1.308 0.02 2 468 44 44 LYS HD3 H 1.266 0.02 2 469 44 44 LYS HE2 H 2.634 0.02 2 470 44 44 LYS HE3 H 2.634 0.02 2 471 44 44 LYS C C 176.385 0.3 1 472 44 44 LYS CA C 58.773 0.3 1 473 44 44 LYS CB C 32.031 0.3 1 474 44 44 LYS CG C 23.429 0.3 1 475 44 44 LYS CD C 29.638 0.3 1 476 44 44 LYS CE C 41.268 0.3 1 477 44 44 LYS N N 117.023 0.2 1 478 45 45 TRP H H 9.364 0.02 1 479 45 45 TRP HA H 4.447 0.02 1 480 45 45 TRP HB2 H 3.702 0.02 2 481 45 45 TRP HB3 H 3.521 0.02 2 482 45 45 TRP HD1 H 7.127 0.02 1 483 45 45 TRP HE1 H 10.239 0.02 1 484 45 45 TRP HE3 H 7.519 0.02 1 485 45 45 TRP HZ2 H 7.536 0.02 1 486 45 45 TRP HZ3 H 7.128 0.02 1 487 45 45 TRP HH2 H 7.253 0.02 1 488 45 45 TRP C C 175.675 0.3 1 489 45 45 TRP CA C 58.021 0.3 1 490 45 45 TRP CB C 27.995 0.3 1 491 45 45 TRP CD1 C 127.813 0.3 1 492 45 45 TRP CE3 C 121.156 0.3 1 493 45 45 TRP CZ2 C 114.626 0.3 1 494 45 45 TRP CZ3 C 121.933 0.3 1 495 45 45 TRP CH2 C 124.820 0.3 1 496 45 45 TRP N N 117.377 0.2 1 497 45 45 TRP NE1 N 128.047 0.2 1 498 46 46 LYS H H 7.985 0.02 1 499 46 46 LYS HA H 4.390 0.02 1 500 46 46 LYS HB2 H 2.027 0.02 2 501 46 46 LYS HB3 H 1.715 0.02 2 502 46 46 LYS HG2 H 1.368 0.02 2 503 46 46 LYS HG3 H 1.520 0.02 2 504 46 46 LYS HD2 H 1.852 0.02 2 505 46 46 LYS HD3 H 1.735 0.02 2 506 46 46 LYS HE2 H 3.085 0.02 2 507 46 46 LYS HE3 H 2.969 0.02 2 508 46 46 LYS C C 176.776 0.3 1 509 46 46 LYS CA C 55.161 0.3 1 510 46 46 LYS CB C 33.666 0.3 1 511 46 46 LYS CG C 25.738 0.3 1 512 46 46 LYS CD C 28.771 0.3 1 513 46 46 LYS CE C 42.196 0.3 1 514 46 46 LYS N N 119.913 0.2 1 515 47 47 GLN H H 8.623 0.02 1 516 47 47 GLN HA H 4.879 0.02 1 517 47 47 GLN HB2 H 2.108 0.02 2 518 47 47 GLN HB3 H 2.243 0.02 2 519 47 47 GLN HG2 H 2.589 0.02 2 520 47 47 GLN HG3 H 2.782 0.02 2 521 47 47 GLN HE21 H 7.953 0.02 2 522 47 47 GLN HE22 H 6.908 0.02 2 523 47 47 GLN C C 177.118 0.3 1 524 47 47 GLN CB C 28.555 0.3 1 525 47 47 GLN CG C 34.472 0.3 1 526 47 47 GLN N N 121.031 0.2 1 527 47 47 GLN NE2 N 111.956 0.2 1 528 48 48 CYS H H 8.365 0.02 1 529 48 48 CYS HA H 4.756 0.02 1 530 48 48 CYS HB2 H 3.384 0.02 2 531 48 48 CYS HB3 H 2.938 0.02 2 532 48 48 CYS C C 173.978 0.3 1 533 48 48 CYS CB C 43.989 0.3 1 534 48 48 CYS N N 115.456 0.2 1 535 49 49 ASP H H 7.839 0.02 1 536 49 49 ASP HA H 4.448 0.02 1 537 49 49 ASP HB2 H 2.544 0.02 2 538 49 49 ASP HB3 H 2.730 0.02 2 539 49 49 ASP C C 177.773 0.3 1 540 49 49 ASP CA C 56.988 0.3 1 541 49 49 ASP CB C 41.080 0.3 1 542 49 49 ASP N N 123.208 0.2 1 543 50 50 GLY H H 9.371 0.02 1 544 50 50 GLY HA2 H 4.160 0.02 2 545 50 50 GLY HA3 H 3.886 0.02 2 546 50 50 GLY C C 173.522 0.3 1 547 50 50 GLY CA C 46.284 0.3 1 548 50 50 GLY N N 115.583 0.2 1 549 51 51 ARG H H 8.199 0.02 1 550 51 51 ARG HA H 4.658 0.02 1 551 51 51 ARG HB2 H 1.371 0.02 2 552 51 51 ARG HB3 H 2.143 0.02 2 553 51 51 ARG HG2 H 1.605 0.02 2 554 51 51 ARG HG3 H 1.382 0.02 2 555 51 51 ARG HD2 H 3.199 0.02 2 556 51 51 ARG HD3 H 3.127 0.02 2 557 51 51 ARG C C 176.977 0.3 1 558 51 51 ARG CA C 54.752 0.3 1 559 51 51 ARG CB C 31.083 0.3 1 560 51 51 ARG CG C 26.268 0.3 1 561 51 51 ARG CD C 43.946 0.3 1 562 51 51 ARG N N 122.794 0.2 1 563 52 52 GLU H H 8.992 0.02 1 564 52 52 GLU HA H 4.074 0.02 1 565 52 52 GLU HB2 H 2.038 0.02 2 566 52 52 GLU HB3 H 2.038 0.02 2 567 52 52 GLU HG2 H 2.577 0.02 2 568 52 52 GLU HG3 H 2.577 0.02 2 569 52 52 GLU C C 178.254 0.3 1 570 52 52 GLU CA C 61.230 0.3 1 571 52 52 GLU CB C 28.808 0.3 1 572 52 52 GLU CG C 37.417 0.3 1 573 52 52 GLU N N 117.957 0.2 1 574 53 53 ARG H H 8.513 0.02 1 575 53 53 ARG HA H 4.564 0.02 1 576 53 53 ARG HB2 H 2.125 0.02 2 577 53 53 ARG HB3 H 1.711 0.02 2 578 53 53 ARG HG2 H 1.665 0.02 2 579 53 53 ARG HG3 H 1.544 0.02 2 580 53 53 ARG HD2 H 3.171 0.02 2 581 53 53 ARG HD3 H 3.145 0.02 2 582 53 53 ARG C C 177.327 0.3 1 583 53 53 ARG CA C 55.480 0.3 1 584 53 53 ARG CB C 29.265 0.3 1 585 53 53 ARG CG C 27.321 0.3 1 586 53 53 ARG CD C 43.208 0.3 1 587 53 53 ARG N N 116.423 0.2 1 588 54 54 ASP H H 7.933 0.02 1 589 54 54 ASP HA H 4.815 0.02 1 590 54 54 ASP HB2 H 3.030 0.02 2 591 54 54 ASP HB3 H 2.877 0.02 2 592 54 54 ASP C C 176.941 0.3 1 593 54 54 ASP CB C 40.747 0.3 1 594 54 54 ASP N N 118.043 0.2 1 595 55 55 CYS H H 8.222 0.02 1 596 55 55 CYS HA H 4.977 0.02 1 597 55 55 CYS HB2 H 2.756 0.02 2 598 55 55 CYS HB3 H 2.870 0.02 2 599 55 55 CYS C C 175.757 0.3 1 600 55 55 CYS CA C 55.989 0.3 1 601 55 55 CYS CB C 38.434 0.3 1 602 55 55 CYS N N 118.999 0.2 1 603 56 56 CYS H H 8.999 0.02 1 604 56 56 CYS HA H 4.334 0.02 1 605 56 56 CYS HB2 H 2.415 0.02 2 606 56 56 CYS HB3 H 3.296 0.02 2 607 56 56 CYS C C 171.957 0.3 1 608 56 56 CYS CA C 54.491 0.3 1 609 56 56 CYS CB C 41.013 0.3 1 610 56 56 CYS N N 121.139 0.2 1 611 57 57 ALA H H 8.084 0.02 1 612 57 57 ALA HA H 4.073 0.02 1 613 57 57 ALA HB H 1.278 0.02 1 614 57 57 ALA C C 178.248 0.3 1 615 57 57 ALA CA C 53.764 0.3 1 616 57 57 ALA CB C 18.397 0.3 1 617 57 57 ALA N N 120.553 0.2 1 618 58 58 GLY H H 8.713 0.02 1 619 58 58 GLY HA2 H 3.581 0.02 2 620 58 58 GLY HA3 H 4.191 0.02 2 621 58 58 GLY C C 173.204 0.3 1 622 58 58 GLY CA C 44.758 0.3 1 623 58 58 GLY N N 110.247 0.2 1 624 59 59 LEU H H 7.901 0.02 1 625 59 59 LEU HA H 4.966 0.02 1 626 59 59 LEU HB2 H 2.034 0.02 2 627 59 59 LEU HB3 H 0.887 0.02 2 628 59 59 LEU HG H 1.216 0.02 1 629 59 59 LEU HD1 H 0.594 0.02 2 630 59 59 LEU HD2 H 0.357 0.02 2 631 59 59 LEU C C 175.349 0.3 1 632 59 59 LEU CA C 52.445 0.3 1 633 59 59 LEU CB C 44.484 0.3 1 634 59 59 LEU CG C 26.298 0.3 1 635 59 59 LEU CD1 C 26.494 0.3 2 636 59 59 LEU CD2 C 22.469 0.3 2 637 59 59 LEU N N 120.155 0.2 1 638 60 60 GLU H H 9.145 0.02 1 639 60 60 GLU HA H 4.679 0.02 1 640 60 60 GLU HB2 H 1.875 0.02 2 641 60 60 GLU HB3 H 1.875 0.02 2 642 60 60 GLU HG2 H 2.184 0.02 2 643 60 60 GLU HG3 H 2.097 0.02 2 644 60 60 GLU C C 174.016 0.3 1 645 60 60 GLU CB C 32.595 0.3 1 646 60 60 GLU CG C 33.983 0.3 1 647 60 60 GLU N N 117.726 0.2 1 648 61 61 CYS H H 9.064 0.02 1 649 61 61 CYS HA H 4.846 0.02 1 650 61 61 CYS HB2 H 3.187 0.02 2 651 61 61 CYS HB3 H 3.020 0.02 2 652 61 61 CYS C C 173.374 0.3 1 653 61 61 CYS CB C 39.474 0.3 1 654 61 61 CYS N N 122.299 0.2 1 655 62 62 TRP H H 9.434 0.02 1 656 62 62 TRP HA H 4.898 0.02 1 657 62 62 TRP HB2 H 3.642 0.02 2 658 62 62 TRP HB3 H 3.110 0.02 2 659 62 62 TRP HD1 H 7.239 0.02 1 660 62 62 TRP HE1 H 9.993 0.02 1 661 62 62 TRP HE3 H 7.516 0.02 1 662 62 62 TRP HZ2 H 7.525 0.02 1 663 62 62 TRP HZ3 H 7.119 0.02 1 664 62 62 TRP HH2 H 7.236 0.02 1 665 62 62 TRP C C 174.430 0.3 1 666 62 62 TRP CA C 56.466 0.3 1 667 62 62 TRP CB C 30.985 0.3 1 668 62 62 TRP CD1 C 126.505 0.3 1 669 62 62 TRP CE3 C 120.629 0.3 1 670 62 62 TRP CZ2 C 114.668 0.3 1 671 62 62 TRP CZ3 C 121.620 0.3 1 672 62 62 TRP CH2 C 124.474 0.3 1 673 62 62 TRP N N 135.668 0.2 1 674 62 62 TRP NE1 N 129.170 0.2 1 675 63 63 LYS H H 8.392 0.02 1 676 63 63 LYS HA H 4.347 0.02 1 677 63 63 LYS HB2 H 1.711 0.02 2 678 63 63 LYS HB3 H 1.646 0.02 2 679 63 63 LYS HG2 H 1.288 0.02 2 680 63 63 LYS HG3 H 1.288 0.02 2 681 63 63 LYS HD2 H 1.618 0.02 2 682 63 63 LYS HD3 H 1.618 0.02 2 683 63 63 LYS HE2 H 2.934 0.02 2 684 63 63 LYS HE3 H 2.934 0.02 2 685 63 63 LYS C C 175.409 0.3 1 686 63 63 LYS CA C 55.621 0.3 1 687 63 63 LYS CB C 32.518 0.3 1 688 63 63 LYS CG C 24.427 0.3 1 689 63 63 LYS CD C 29.142 0.3 1 690 63 63 LYS CE C 42.185 0.3 1 691 63 63 LYS N N 128.624 0.2 1 692 64 64 ARG H H 7.877 0.02 1 693 64 64 ARG HA H 3.935 0.02 1 694 64 64 ARG HB2 H 1.408 0.02 2 695 64 64 ARG HB3 H 1.462 0.02 2 696 64 64 ARG HG2 H 1.309 0.02 2 697 64 64 ARG HG3 H 0.888 0.02 2 698 64 64 ARG HD2 H 2.797 0.02 2 699 64 64 ARG HD3 H 2.797 0.02 2 700 64 64 ARG C C 175.704 0.3 1 701 64 64 ARG CA C 55.854 0.3 1 702 64 64 ARG CB C 32.496 0.3 1 703 64 64 ARG CG C 26.958 0.3 1 704 64 64 ARG CD C 43.801 0.3 1 705 64 64 ARG N N 125.507 0.2 1 706 65 65 SER H H 8.198 0.02 1 707 65 65 SER HA H 4.306 0.02 1 708 65 65 SER HB2 H 3.883 0.02 2 709 65 65 SER HB3 H 3.858 0.02 2 710 65 65 SER C C 175.289 0.3 1 711 65 65 SER CA C 58.778 0.3 1 712 65 65 SER CB C 63.667 0.3 1 713 65 65 SER N N 115.709 0.2 1 714 66 66 GLY H H 8.675 0.02 1 715 66 66 GLY HA2 H 4.002 0.02 2 716 66 66 GLY HA3 H 3.743 0.02 2 717 66 66 GLY C C 174.634 0.3 1 718 66 66 GLY CA C 46.080 0.3 1 719 66 66 GLY N N 110.671 0.2 1 720 67 67 ASN H H 8.374 0.02 1 721 67 67 ASN HA H 4.662 0.02 1 722 67 67 ASN HB2 H 2.929 0.02 2 723 67 67 ASN HB3 H 2.832 0.02 2 724 67 67 ASN HD21 H 7.531 0.02 2 725 67 67 ASN HD22 H 6.882 0.02 2 726 67 67 ASN C C 175.108 0.3 1 727 67 67 ASN CA C 52.755 0.3 1 728 67 67 ASN CB C 38.500 0.3 1 729 67 67 ASN N N 118.608 0.2 1 730 67 67 ASN ND2 N 112.136 0.2 1 731 68 68 LYS H H 7.816 0.02 1 732 68 68 LYS HA H 4.330 0.02 1 733 68 68 LYS HB2 H 1.764 0.02 2 734 68 68 LYS HB3 H 1.698 0.02 2 735 68 68 LYS HG2 H 1.460 0.02 2 736 68 68 LYS HG3 H 1.375 0.02 2 737 68 68 LYS HD2 H 1.603 0.02 2 738 68 68 LYS HD3 H 1.603 0.02 2 739 68 68 LYS HE2 H 2.946 0.02 2 740 68 68 LYS HE3 H 2.946 0.02 2 741 68 68 LYS C C 176.405 0.3 1 742 68 68 LYS CA C 56.407 0.3 1 743 68 68 LYS CB C 33.907 0.3 1 744 68 68 LYS CG C 25.233 0.3 1 745 68 68 LYS CD C 29.172 0.3 1 746 68 68 LYS CE C 42.240 0.3 1 747 68 68 LYS N N 119.218 0.2 1 748 69 69 SER H H 8.176 0.02 1 749 69 69 SER HA H 4.615 0.02 1 750 69 69 SER HB2 H 3.916 0.02 2 751 69 69 SER HB3 H 3.916 0.02 2 752 69 69 SER C C 174.381 0.3 1 753 69 69 SER CA C 57.773 0.3 1 754 69 69 SER CB C 64.533 0.3 1 755 69 69 SER N N 115.165 0.2 1 756 70 70 SER H H 9.539 0.02 1 757 70 70 SER HA H 5.011 0.02 1 758 70 70 SER HB2 H 3.712 0.02 2 759 70 70 SER HB3 H 3.447 0.02 2 760 70 70 SER C C 175.256 0.3 1 761 70 70 SER CA C 58.455 0.3 1 762 70 70 SER CB C 63.987 0.3 1 763 70 70 SER N N 121.583 0.2 1 764 71 71 VAL H H 8.502 0.02 1 765 71 71 VAL HA H 5.338 0.02 1 766 71 71 VAL HB H 1.892 0.02 1 767 71 71 VAL HG1 H 0.836 0.02 2 768 71 71 VAL HG2 H 1.125 0.02 2 769 71 71 VAL C C 176.220 0.3 1 770 71 71 VAL CA C 58.655 0.3 1 771 71 71 VAL CB C 37.422 0.3 1 772 71 71 VAL CG1 C 22.047 0.3 2 773 71 71 VAL CG2 C 18.558 0.3 2 774 71 71 VAL N N 115.977 0.2 1 775 72 72 CYS H H 8.557 0.02 1 776 72 72 CYS HA H 5.025 0.02 1 777 72 72 CYS HB2 H 2.855 0.02 2 778 72 72 CYS HB3 H 2.552 0.02 2 779 72 72 CYS C C 174.142 0.3 1 780 72 72 CYS CA C 54.465 0.3 1 781 72 72 CYS CB C 38.458 0.3 1 782 72 72 CYS N N 120.794 0.2 1 783 73 73 ALA H H 9.629 0.02 1 784 73 73 ALA HA H 4.460 0.02 1 785 73 73 ALA HB H 1.331 0.02 1 786 73 73 ALA CA C 49.597 0.3 1 787 73 73 ALA CB C 21.534 0.3 1 788 73 73 ALA N N 130.318 0.2 1 789 74 74 PRO HA H 4.500 0.02 1 790 74 74 PRO HB2 H 1.838 0.02 2 791 74 74 PRO HB3 H 2.166 0.02 2 792 74 74 PRO HG2 H 2.049 0.02 2 793 74 74 PRO HG3 H 1.667 0.02 2 794 74 74 PRO HD2 H 3.399 0.02 2 795 74 74 PRO HD3 H 2.759 0.02 2 796 74 74 PRO C C 176.504 0.3 1 797 74 74 PRO CA C 63.219 0.3 1 798 74 74 PRO CB C 31.903 0.3 1 799 74 74 PRO CG C 27.598 0.3 1 800 74 74 PRO CD C 50.312 0.3 1 801 75 75 ILE H H 7.769 0.02 1 802 75 75 ILE HA H 3.944 0.02 1 803 75 75 ILE HB H 1.639 0.02 1 804 75 75 ILE HG12 H 0.904 0.02 2 805 75 75 ILE HG13 H 1.284 0.02 2 806 75 75 ILE HG2 H 0.777 0.02 1 807 75 75 ILE HD1 H 0.708 0.02 1 808 75 75 ILE C C 175.793 0.3 1 809 75 75 ILE CA C 62.346 0.3 1 810 75 75 ILE CB C 38.969 0.3 1 811 75 75 ILE CG1 C 27.905 0.3 1 812 75 75 ILE CG2 C 17.465 0.3 1 813 75 75 ILE CD1 C 13.647 0.3 1 814 75 75 ILE N N 122.019 0.2 1 815 76 76 THR H H 7.683 0.02 1 816 76 76 THR HA H 4.116 0.02 1 817 76 76 THR HB H 4.137 0.02 1 818 76 76 THR HG2 H 1.092 0.02 1 819 76 76 THR CA C 63.035 0.3 1 820 76 76 THR CB C 70.801 0.3 1 821 76 76 THR CG2 C 21.742 0.3 1 822 76 76 THR N N 122.950 0.2 1 stop_ save_