data_27433 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Double knot toxin (DkTx) ; _BMRB_accession_number 27433 _BMRB_flat_file_name bmr27433.str _Entry_type original _Submission_date 2018-03-25 _Accession_date 2018-03-25 _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 Ramanujam Venkatraman . . 2 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" 471 "13C chemical shifts" 347 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-18 original BMRB . stop_ _Original_release_date 2018-03-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Production and characterization of double knot toxin (DkTx), a TrpV1 channel agonist. ; _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 Ramanujam Venkatraman . . 2 Ma Linlin . . 3 King Glenn . . 4 Mobli Mehdi . . 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 'Double knot toxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Double knot toxin' $Double_knot_toxin stop_ _System_molecular_weight 8820.25 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Double_knot_toxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Double_knot_toxin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; GDCAKEGEVCSWGKKCCDLD NFYCPMEFIPHCKKYKPYVP VTTSFNCAKEGEVCGWGSKC CHGLDCPLAFIPYCEKYR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 CYS 4 ALA 5 LYS 6 GLU 7 GLY 8 GLU 9 VAL 10 CYS 11 SER 12 TRP 13 GLY 14 LYS 15 LYS 16 CYS 17 CYS 18 ASP 19 LEU 20 ASP 21 ASN 22 PHE 23 TYR 24 CYS 25 PRO 26 MET 27 GLU 28 PHE 29 ILE 30 PRO 31 HIS 32 CYS 33 LYS 34 LYS 35 TYR 36 LYS 37 PRO 38 TYR 39 VAL 40 PRO 41 VAL 42 THR 43 THR 44 SER 45 PHE 46 ASN 47 CYS 48 ALA 49 LYS 50 GLU 51 GLY 52 GLU 53 VAL 54 CYS 55 GLY 56 TRP 57 GLY 58 SER 59 LYS 60 CYS 61 CYS 62 HIS 63 GLY 64 LEU 65 ASP 66 CYS 67 PRO 68 LEU 69 ALA 70 PHE 71 ILE 72 PRO 73 TYR 74 CYS 75 GLU 76 LYS 77 TYR 78 ARG 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 $Double_knot_toxin 'Chinese earth tiger' 29017 Eukaryota Metazoa Ornithoctonus huwena 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 $Double_knot_toxin 'recombinant technology' . Escherichia coli . 'Intein harbouring vectors' 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 $Double_knot_toxin 300 uM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' DSS 10 uM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 5.8 . pH pressure 1 . atm temperature 273 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'Double knot toxin' _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 3.891 0.000 . 2 1 1 GLY HA3 H 3.891 0.000 . 3 1 1 GLY CA C 43.274 0.000 . 4 2 2 ASP HA H 4.661 0.000 . 5 2 2 ASP HB2 H 2.688 0.000 . 6 2 2 ASP HB3 H 2.589 0.000 . 7 2 2 ASP C C 175.118 0.000 . 8 2 2 ASP CA C 54.730 0.000 . 9 2 2 ASP CB C 41.263 0.000 . 10 3 3 CYS H H 8.005 0.000 . 11 3 3 CYS HA H 4.971 0.000 . 12 3 3 CYS HB2 H 3.171 0.000 . 13 3 3 CYS HB3 H 2.968 0.000 . 14 3 3 CYS C C 172.720 0.000 . 15 3 3 CYS CA C 53.529 0.000 . 16 3 3 CYS CB C 43.215 0.000 . 17 3 3 CYS N N 114.923 0.001 . 18 4 4 ALA H H 9.233 0.000 . 19 4 4 ALA HA H 4.472 0.000 . 20 4 4 ALA HB H 1.168 0.000 . 21 4 4 ALA C C 175.306 0.000 . 22 4 4 ALA CA C 51.140 0.000 . 23 4 4 ALA CB C 20.804 0.000 . 24 4 4 ALA N N 125.263 0.004 . 25 5 5 LYS H H 8.992 0.000 . 26 5 5 LYS HA H 3.867 0.000 . 27 5 5 LYS HB2 H 1.825 0.000 . 28 5 5 LYS HB3 H 1.383 0.000 . 29 5 5 LYS HG2 H 1.264 0.000 . 30 5 5 LYS HG3 H 1.474 0.000 . 31 5 5 LYS HD2 H 1.629 0.000 . 32 5 5 LYS HD3 H 1.629 0.000 . 33 5 5 LYS HE2 H 2.968 0.000 . 34 5 5 LYS HE3 H 2.968 0.000 . 35 5 5 LYS C C 175.028 0.000 . 36 5 5 LYS CA C 55.115 0.000 . 37 5 5 LYS CB C 33.240 0.000 . 38 5 5 LYS CG C 25.532 0.000 . 39 5 5 LYS CD C 29.336 0.000 . 40 5 5 LYS CE C 41.677 0.000 . 41 5 5 LYS N N 126.184 0.000 . 42 6 6 GLU H H 7.678 0.000 . 43 6 6 GLU HA H 3.219 0.000 . 44 6 6 GLU HB2 H 1.731 0.000 . 45 6 6 GLU HB3 H 1.587 0.000 . 46 6 6 GLU HG2 H 2.231 0.000 . 47 6 6 GLU HG3 H 2.157 0.000 . 48 6 6 GLU C C 177.233 0.000 . 49 6 6 GLU CA C 58.389 0.000 . 50 6 6 GLU CB C 29.247 0.000 . 51 6 6 GLU CG C 35.820 0.000 . 52 6 6 GLU N N 120.324 0.002 . 53 7 7 GLY H H 8.850 0.000 . 54 7 7 GLY HA2 H 4.276 0.000 . 55 7 7 GLY HA3 H 3.590 0.000 . 56 7 7 GLY C C 173.820 0.000 . 57 7 7 GLY CA C 45.660 0.000 . 58 7 7 GLY N N 113.486 0.007 . 59 8 8 GLU H H 8.238 0.000 . 60 8 8 GLU HA H 4.529 0.000 . 61 8 8 GLU HB2 H 2.205 0.000 . 62 8 8 GLU HB3 H 1.958 0.000 . 63 8 8 GLU HG2 H 2.151 0.000 . 64 8 8 GLU HG3 H 2.071 0.000 . 65 8 8 GLU C C 175.937 0.000 . 66 8 8 GLU CA C 55.455 0.000 . 67 8 8 GLU CB C 30.740 0.000 . 68 8 8 GLU CG C 37.440 0.000 . 69 8 8 GLU N N 121.342 0.003 . 70 9 9 VAL H H 8.222 0.000 . 71 9 9 VAL HA H 4.250 0.000 . 72 9 9 VAL HB H 1.751 0.000 . 73 9 9 VAL HG1 H 0.783 0.000 . 74 9 9 VAL HG2 H 0.729 0.000 . 75 9 9 VAL C C 175.318 0.000 . 76 9 9 VAL CA C 63.039 0.000 . 77 9 9 VAL CB C 31.778 0.000 . 78 9 9 VAL CG1 C 21.094 0.000 . 79 9 9 VAL CG2 C 22.200 0.000 . 80 9 9 VAL N N 120.799 0.004 . 81 10 10 CYS H H 7.771 0.000 . 82 10 10 CYS HA H 5.076 0.000 . 83 10 10 CYS HB2 H 3.391 0.000 . 84 10 10 CYS HB3 H 3.165 0.000 . 85 10 10 CYS C C 172.271 0.000 . 86 10 10 CYS CA C 52.401 0.000 . 87 10 10 CYS CB C 47.982 0.000 . 88 10 10 CYS N N 121.893 0.002 . 89 11 11 SER H H 8.348 0.000 . 90 11 11 SER HA H 4.525 0.000 . 91 11 11 SER HB2 H 3.941 0.000 . 92 11 11 SER HB3 H 3.793 0.000 . 93 11 11 SER C C 175.248 0.000 . 94 11 11 SER CA C 57.656 0.000 . 95 11 11 SER CB C 65.493 0.000 . 96 11 11 SER N N 112.634 0.000 . 97 12 12 TRP H H 8.620 0.000 . 98 12 12 TRP HA H 4.364 0.000 . 99 12 12 TRP HB2 H 3.289 0.000 . 100 12 12 TRP HB3 H 3.289 0.000 . 101 12 12 TRP HD1 H 7.269 0.001 . 102 12 12 TRP HE1 H 10.123 0.000 . 103 12 12 TRP HE3 H 7.509 0.000 . 104 12 12 TRP HZ2 H 7.442 0.001 . 105 12 12 TRP HZ3 H 7.102 0.000 . 106 12 12 TRP HH2 H 7.221 0.000 . 107 12 12 TRP C C 177.340 0.000 . 108 12 12 TRP CA C 59.665 0.000 . 109 12 12 TRP CB C 28.234 0.000 . 110 12 12 TRP CD1 C 128.224 0.000 . 111 12 12 TRP CE3 C 121.766 0.000 . 112 12 12 TRP CZ2 C 115.747 0.000 . 113 12 12 TRP CZ3 C 122.953 0.000 . 114 12 12 TRP CH2 C 125.684 0.000 . 115 12 12 TRP N N 120.612 0.001 . 116 12 12 TRP NE1 N 129.112 0.000 . 117 13 13 GLY H H 8.040 0.000 . 118 13 13 GLY HA2 H 3.861 0.000 . 119 13 13 GLY HA3 H 3.623 0.000 . 120 13 13 GLY C C 173.345 0.000 . 121 13 13 GLY CA C 44.865 0.000 . 122 13 13 GLY N N 104.849 0.001 . 123 14 14 LYS H H 7.465 0.000 . 124 14 14 LYS HA H 4.371 0.000 . 125 14 14 LYS HB2 H 1.787 0.000 . 126 14 14 LYS HB3 H 1.400 0.000 . 127 14 14 LYS HG2 H 1.458 0.000 . 128 14 14 LYS HG3 H 1.458 0.000 . 129 14 14 LYS HD2 H 1.638 0.000 . 130 14 14 LYS HD3 H 1.558 0.000 . 131 14 14 LYS HE2 H 2.942 0.000 . 132 14 14 LYS HE3 H 2.942 0.000 . 133 14 14 LYS C C 173.699 0.000 . 134 14 14 LYS CA C 55.535 0.000 . 135 14 14 LYS CB C 32.667 0.000 . 136 14 14 LYS CG C 25.186 0.000 . 137 14 14 LYS CD C 29.153 0.000 . 138 14 14 LYS CE C 42.302 0.000 . 139 14 14 LYS N N 125.302 0.002 . 140 15 15 LYS H H 8.261 0.000 . 141 15 15 LYS HA H 4.354 0.000 . 142 15 15 LYS HB2 H 1.922 0.000 . 143 15 15 LYS HB3 H 1.639 0.000 . 144 15 15 LYS HG2 H 1.459 0.000 . 145 15 15 LYS HG3 H 1.459 0.000 . 146 15 15 LYS HD2 H 1.648 0.000 . 147 15 15 LYS HD3 H 1.648 0.000 . 148 15 15 LYS HE2 H 2.965 0.000 . 149 15 15 LYS HE3 H 2.965 0.000 . 150 15 15 LYS C C 177.451 0.000 . 151 15 15 LYS CA C 55.230 0.000 . 152 15 15 LYS CB C 33.631 0.000 . 153 15 15 LYS CG C 24.890 0.000 . 154 15 15 LYS CD C 29.356 0.000 . 155 15 15 LYS CE C 42.000 0.000 . 156 15 15 LYS N N 123.572 0.001 . 157 16 16 CYS H H 8.835 0.000 . 158 16 16 CYS HA H 4.869 0.000 . 159 16 16 CYS HB2 H 3.102 0.000 . 160 16 16 CYS HB3 H 2.413 0.000 . 161 16 16 CYS C C 175.121 0.000 . 162 16 16 CYS CA C 56.857 0.000 . 163 16 16 CYS CB C 38.879 0.000 . 164 16 16 CYS N N 118.802 0.004 . 165 17 17 CYS H H 9.339 0.000 . 166 17 17 CYS HA H 4.352 0.000 . 167 17 17 CYS HB2 H 3.166 0.000 . 168 17 17 CYS HB3 H 2.384 0.000 . 169 17 17 CYS C C 174.498 0.000 . 170 17 17 CYS CA C 54.468 0.000 . 171 17 17 CYS CB C 40.156 0.000 . 172 17 17 CYS N N 121.343 0.006 . 173 18 18 ASP H H 8.493 0.000 . 174 18 18 ASP HA H 4.506 0.000 . 175 18 18 ASP HB2 H 3.421 0.000 . 176 18 18 ASP HB3 H 2.513 0.000 . 177 18 18 ASP C C 176.048 0.000 . 178 18 18 ASP CA C 53.943 0.000 . 179 18 18 ASP CB C 39.353 0.000 . 180 18 18 ASP N N 118.146 0.000 . 181 19 19 LEU H H 8.565 0.000 . 182 19 19 LEU HA H 4.863 0.000 . 183 19 19 LEU HB2 H 1.821 0.000 . 184 19 19 LEU HB3 H 1.757 0.000 . 185 19 19 LEU HG H 1.899 0.000 . 186 19 19 LEU HD1 H 1.011 0.000 . 187 19 19 LEU HD2 H 1.003 0.000 . 188 19 19 LEU C C 178.436 0.000 . 189 19 19 LEU CA C 56.430 0.000 . 190 19 19 LEU CB C 41.676 0.000 . 191 19 19 LEU CG C 26.770 0.000 . 192 19 19 LEU CD1 C 24.200 0.000 . 193 19 19 LEU CD2 C 26.060 0.000 . 194 19 19 LEU N N 122.554 0.003 . 195 20 20 ASP H H 8.266 0.000 . 196 20 20 ASP HA H 4.588 0.000 . 197 20 20 ASP HB2 H 2.660 0.000 . 198 20 20 ASP HB3 H 2.691 0.000 . 199 20 20 ASP C C 176.673 0.000 . 200 20 20 ASP CA C 56.714 0.000 . 201 20 20 ASP CB C 40.938 0.000 . 202 20 20 ASP N N 117.484 0.001 . 203 21 21 ASN H H 8.023 0.000 . 204 21 21 ASN HA H 4.871 0.000 . 205 21 21 ASN HB2 H 2.557 0.000 . 206 21 21 ASN HB3 H 2.163 0.000 . 207 21 21 ASN HD21 H 6.992 0.000 . 208 21 21 ASN HD22 H 8.834 0.002 . 209 21 21 ASN C C 173.481 0.000 . 210 21 21 ASN CA C 54.310 0.000 . 211 21 21 ASN CB C 43.141 0.000 . 212 21 21 ASN N N 114.460 0.000 . 213 21 21 ASN ND2 N 118.863 0.000 . 214 22 22 PHE H H 8.468 0.000 . 215 22 22 PHE HA H 5.356 0.000 . 216 22 22 PHE HB2 H 3.090 0.000 . 217 22 22 PHE HB3 H 2.663 0.000 . 218 22 22 PHE HD1 H 7.253 0.000 . 219 22 22 PHE HD2 H 7.253 0.000 . 220 22 22 PHE HE1 H 7.321 0.000 . 221 22 22 PHE HE2 H 7.321 0.000 . 222 22 22 PHE HZ H 7.253 0.000 . 223 22 22 PHE C C 173.465 0.000 . 224 22 22 PHE CA C 56.914 0.000 . 225 22 22 PHE CB C 43.024 0.000 . 226 22 22 PHE CD1 C 130.207 0.000 . 227 22 22 PHE CD2 C 130.207 0.000 . 228 22 22 PHE CE1 C 131.099 0.000 . 229 22 22 PHE CE2 C 131.099 0.000 . 230 22 22 PHE CZ C 130.207 0.000 . 231 22 22 PHE N N 120.747 0.002 . 232 23 23 TYR H H 9.218 0.000 . 233 23 23 TYR HA H 4.806 0.000 . 234 23 23 TYR HB2 H 2.650 0.000 . 235 23 23 TYR HB3 H 2.776 0.000 . 236 23 23 TYR HD1 H 6.413 0.000 . 237 23 23 TYR HD2 H 6.413 0.000 . 238 23 23 TYR HE1 H 6.486 0.000 . 239 23 23 TYR HE2 H 6.486 0.000 . 240 23 23 TYR C C 171.608 0.000 . 241 23 23 TYR CA C 54.716 0.000 . 242 23 23 TYR CB C 41.767 0.000 . 243 23 23 TYR CD1 C 134.709 0.000 . 244 23 23 TYR CD2 C 134.709 0.002 . 245 23 23 TYR CE1 C 117.962 0.000 . 246 23 23 TYR CE2 C 117.962 0.000 . 247 23 23 TYR N N 115.608 0.004 . 248 24 24 CYS H H 8.759 0.000 . 249 24 24 CYS HA H 5.052 0.000 . 250 24 24 CYS HB2 H 3.157 0.000 . 251 24 24 CYS HB3 H 3.065 0.000 . 252 24 24 CYS CA C 51.670 0.000 . 253 24 24 CYS CB C 41.125 0.000 . 254 24 24 CYS N N 122.481 0.000 . 255 25 25 PRO HA H 4.515 0.000 . 256 25 25 PRO HB2 H 2.169 0.000 . 257 25 25 PRO HB3 H 1.937 0.000 . 258 25 25 PRO HG2 H 1.900 0.000 . 259 25 25 PRO HG3 H 1.900 0.000 . 260 25 25 PRO HD2 H 3.756 0.000 . 261 25 25 PRO HD3 H 3.394 0.000 . 262 25 25 PRO C C 175.167 0.000 . 263 25 25 PRO CA C 62.641 0.000 . 264 25 25 PRO CB C 33.450 0.000 . 265 25 25 PRO CG C 27.174 0.000 . 266 25 25 PRO CD C 52.350 0.000 . 267 26 26 MET H H 8.553 0.000 . 268 26 26 MET HA H 4.523 0.000 . 269 26 26 MET HB2 H 2.104 0.000 . 270 26 26 MET HB3 H 1.946 0.000 . 271 26 26 MET HG2 H 2.505 0.000 . 272 26 26 MET HG3 H 2.573 0.000 . 273 26 26 MET HE H 2.057 0.000 . 274 26 26 MET C C 174.933 0.000 . 275 26 26 MET CA C 54.573 0.000 . 276 26 26 MET CB C 30.471 0.000 . 277 26 26 MET CG C 32.020 0.000 . 278 26 26 MET CE C 16.991 0.000 . 279 26 26 MET N N 120.078 0.003 . 280 27 27 GLU H H 7.240 0.000 . 281 27 27 GLU HA H 4.519 0.000 . 282 27 27 GLU HB2 H 2.135 0.000 . 283 27 27 GLU HB3 H 1.502 0.000 . 284 27 27 GLU HG2 H 2.205 0.000 . 285 27 27 GLU HG3 H 1.955 0.000 . 286 27 27 GLU C C 175.157 0.000 . 287 27 27 GLU CA C 54.134 0.000 . 288 27 27 GLU CB C 33.780 0.000 . 289 27 27 GLU CG C 36.090 0.000 . 290 27 27 GLU N N 121.730 0.004 . 291 28 28 PHE H H 8.473 0.000 . 292 28 28 PHE HA H 4.340 0.000 . 293 28 28 PHE HB2 H 3.188 0.000 . 294 28 28 PHE HB3 H 3.040 0.000 . 295 28 28 PHE HD1 H 7.288 0.000 . 296 28 28 PHE HD2 H 7.288 0.000 . 297 28 28 PHE HE1 H 7.322 0.000 . 298 28 28 PHE HE2 H 7.322 0.000 . 299 28 28 PHE HZ H 7.288 0.000 . 300 28 28 PHE C C 176.653 0.000 . 301 28 28 PHE CA C 61.081 0.000 . 302 28 28 PHE CB C 38.906 0.000 . 303 28 28 PHE CD1 C 130.895 0.000 . 304 28 28 PHE CD2 C 130.895 0.000 . 305 28 28 PHE CE1 C 130.895 0.000 . 306 28 28 PHE CE2 C 130.895 0.000 . 307 28 28 PHE CZ C 130.895 0.000 . 308 28 28 PHE N N 121.477 0.008 . 309 29 29 ILE H H 8.165 0.000 . 310 29 29 ILE HA H 4.193 0.000 . 311 29 29 ILE HB H 1.861 0.000 . 312 29 29 ILE HG12 H 1.233 0.000 . 313 29 29 ILE HG13 H 1.233 0.000 . 314 29 29 ILE HG2 H 0.641 0.000 . 315 29 29 ILE HD1 H 0.795 0.000 . 316 29 29 ILE CA C 58.880 0.000 . 317 29 29 ILE CB C 37.380 0.000 . 318 29 29 ILE CG1 C 26.700 0.000 . 319 29 29 ILE CG2 C 18.230 0.000 . 320 29 29 ILE CD1 C 13.000 0.000 . 321 29 29 ILE N N 118.309 0.000 . 322 30 30 PRO HA H 4.451 0.000 . 323 30 30 PRO HB2 H 2.181 0.000 . 324 30 30 PRO HB3 H 1.968 0.000 . 325 30 30 PRO HG2 H 1.875 0.000 . 326 30 30 PRO HG3 H 1.875 0.000 . 327 30 30 PRO HD2 H 3.615 0.000 . 328 30 30 PRO HD3 H 3.615 0.000 . 329 30 30 PRO C C 175.434 0.000 . 330 30 30 PRO CA C 62.680 0.000 . 331 30 30 PRO CB C 33.640 0.000 . 332 30 30 PRO CG C 27.150 0.000 . 333 30 30 PRO CD C 50.227 0.000 . 334 31 31 HIS H H 7.331 0.000 . 335 31 31 HIS HA H 5.124 0.000 . 336 31 31 HIS HB2 H 2.807 0.000 . 337 31 31 HIS HB3 H 2.469 0.000 . 338 31 31 HIS HD2 H 7.109 0.000 . 339 31 31 HIS HE1 H 8.444 0.000 . 340 31 31 HIS C C 174.348 0.000 . 341 31 31 HIS CA C 53.300 0.000 . 342 31 31 HIS CB C 31.004 0.000 . 343 31 31 HIS CD2 C 120.354 0.000 . 344 31 31 HIS CE1 C 137.366 0.000 . 345 31 31 HIS N N 114.334 0.001 . 346 32 32 CYS H H 8.141 0.000 . 347 32 32 CYS HA H 4.474 0.000 . 348 32 32 CYS HB2 H 2.650 0.000 . 349 32 32 CYS HB3 H 3.074 0.000 . 350 32 32 CYS C C 175.858 0.000 . 351 32 32 CYS CA C 58.950 0.000 . 352 32 32 CYS CB C 41.913 0.000 . 353 32 32 CYS N N 117.757 0.007 . 354 33 33 LYS H H 8.996 0.001 . 355 33 33 LYS HA H 4.872 0.000 . 356 33 33 LYS HB2 H 1.560 0.000 . 357 33 33 LYS HB3 H 1.343 0.000 . 358 33 33 LYS HG2 H 1.373 0.000 . 359 33 33 LYS HG3 H 1.373 0.000 . 360 33 33 LYS HD2 H 1.644 0.000 . 361 33 33 LYS HD3 H 1.644 0.000 . 362 33 33 LYS HE2 H 3.041 0.000 . 363 33 33 LYS HE3 H 3.041 0.000 . 364 33 33 LYS C C 174.055 0.000 . 365 33 33 LYS CA C 54.594 0.000 . 366 33 33 LYS CB C 36.687 0.000 . 367 33 33 LYS CG C 24.687 0.000 . 368 33 33 LYS CD C 29.356 0.000 . 369 33 33 LYS CE C 42.083 0.000 . 370 33 33 LYS N N 125.626 0.008 . 371 34 34 LYS H H 8.778 0.000 . 372 34 34 LYS HA H 4.249 0.000 . 373 34 34 LYS HB2 H 1.565 0.000 . 374 34 34 LYS HB3 H 1.674 0.000 . 375 34 34 LYS HG2 H 1.247 0.000 . 376 34 34 LYS HG3 H 1.247 0.000 . 377 34 34 LYS HD2 H 1.559 0.000 . 378 34 34 LYS HD3 H 1.559 0.000 . 379 34 34 LYS HE2 H 2.942 0.000 . 380 34 34 LYS HE3 H 2.883 0.000 . 381 34 34 LYS C C 177.776 0.000 . 382 34 34 LYS CA C 56.290 0.000 . 383 34 34 LYS CB C 33.840 0.000 . 384 34 34 LYS CG C 25.660 0.000 . 385 34 34 LYS CD C 29.356 0.000 . 386 34 34 LYS CE C 41.973 0.000 . 387 34 34 LYS N N 123.578 0.000 . 388 35 35 TYR H H 7.985 0.000 . 389 35 35 TYR HA H 4.470 0.000 . 390 35 35 TYR HB2 H 2.870 0.000 . 391 35 35 TYR HB3 H 2.674 0.000 . 392 35 35 TYR HD1 H 6.766 0.000 . 393 35 35 TYR HD2 H 6.766 0.000 . 394 35 35 TYR HE1 H 6.516 0.000 . 395 35 35 TYR HE2 H 6.516 0.000 . 396 35 35 TYR C C 175.526 0.000 . 397 35 35 TYR CA C 59.559 0.000 . 398 35 35 TYR CB C 39.460 0.000 . 399 35 35 TYR CD1 C 133.949 0.000 . 400 35 35 TYR CD2 C 133.949 0.000 . 401 35 35 TYR CE1 C 119.271 0.000 . 402 35 35 TYR CE2 C 119.271 0.000 . 403 35 35 TYR N N 123.132 0.007 . 404 36 36 LYS H H 8.156 0.000 . 405 36 36 LYS HA H 4.560 0.000 . 406 36 36 LYS HB2 H 1.703 0.000 . 407 36 36 LYS HB3 H 1.585 0.000 . 408 36 36 LYS HG2 H 1.380 0.000 . 409 36 36 LYS HG3 H 1.380 0.000 . 410 36 36 LYS HD2 H 1.647 0.000 . 411 36 36 LYS HD3 H 1.647 0.000 . 412 36 36 LYS HE2 H 2.990 0.000 . 413 36 36 LYS HE3 H 2.990 0.000 . 414 36 36 LYS CA C 53.595 0.000 . 415 36 36 LYS CB C 32.940 0.000 . 416 36 36 LYS CG C 24.484 0.000 . 417 36 36 LYS CD C 29.559 0.000 . 418 36 36 LYS CE C 42.500 0.000 . 419 36 36 LYS N N 122.435 0.001 . 420 37 37 PRO HA H 4.286 0.000 . 421 37 37 PRO HB2 H 2.201 0.000 . 422 37 37 PRO HB3 H 2.242 0.000 . 423 37 37 PRO HG2 H 1.920 0.000 . 424 37 37 PRO HG3 H 1.920 0.000 . 425 37 37 PRO HD2 H 3.570 0.000 . 426 37 37 PRO HD3 H 3.570 0.000 . 427 37 37 PRO C C 176.324 0.000 . 428 37 37 PRO CA C 63.023 0.000 . 429 37 37 PRO CB C 32.050 0.000 . 430 37 37 PRO CG C 27.680 0.000 . 431 37 37 PRO CD C 50.726 0.000 . 432 38 38 TYR H H 8.223 0.000 . 433 38 38 TYR HA H 4.478 0.000 . 434 38 38 TYR HB2 H 3.008 0.000 . 435 38 38 TYR HB3 H 2.842 0.000 . 436 38 38 TYR HD1 H 7.047 0.000 . 437 38 38 TYR HD2 H 7.047 0.000 . 438 38 38 TYR HE1 H 6.765 0.000 . 439 38 38 TYR HE2 H 6.765 0.000 . 440 38 38 TYR C C 175.028 0.000 . 441 38 38 TYR CA C 57.887 0.000 . 442 38 38 TYR CB C 38.650 0.000 . 443 38 38 TYR CD1 C 134.002 0.000 . 444 38 38 TYR CD2 C 134.002 0.000 . 445 38 38 TYR CE1 C 119.101 0.000 . 446 38 38 TYR CE2 C 119.101 0.000 . 447 38 38 TYR N N 120.843 0.008 . 448 39 39 VAL H H 7.769 0.000 . 449 39 39 VAL HA H 4.262 0.000 . 450 39 39 VAL HB H 1.884 0.000 . 451 39 39 VAL HG1 H 0.845 0.000 . 452 39 39 VAL HG2 H 0.814 0.000 . 453 39 39 VAL CA C 59.262 0.000 . 454 39 39 VAL CB C 33.040 0.000 . 455 39 39 VAL CG1 C 21.100 0.000 . 456 39 39 VAL CG2 C 20.430 0.000 . 457 39 39 VAL N N 126.086 0.001 . 458 40 40 PRO HA H 4.282 0.000 . 459 40 40 PRO HB2 H 1.861 0.000 . 460 40 40 PRO HB3 H 1.760 0.000 . 461 40 40 PRO HG2 H 1.915 0.000 . 462 40 40 PRO HG3 H 1.915 0.000 . 463 40 40 PRO HD2 H 3.571 0.000 . 464 40 40 PRO HD3 H 3.571 0.000 . 465 40 40 PRO C C 176.715 0.000 . 466 40 40 PRO CA C 62.600 0.000 . 467 40 40 PRO CB C 32.041 0.000 . 468 40 40 PRO CG C 26.894 0.000 . 469 40 40 PRO CD C 50.413 0.000 . 470 41 41 VAL H H 8.159 0.000 . 471 41 41 VAL HA H 4.133 0.000 . 472 41 41 VAL HB H 2.066 0.000 . 473 41 41 VAL HG1 H 0.923 0.000 . 474 41 41 VAL HG2 H 0.939 0.000 . 475 41 41 VAL C C 176.576 0.000 . 476 41 41 VAL CA C 62.340 0.000 . 477 41 41 VAL CB C 32.910 0.000 . 478 41 41 VAL CG1 C 21.300 0.000 . 479 41 41 VAL CG2 C 20.440 0.000 . 480 41 41 VAL N N 120.251 0.008 . 481 42 42 THR H H 8.229 0.000 . 482 42 42 THR HA H 4.426 0.000 . 483 42 42 THR HB H 4.197 0.000 . 484 42 42 THR HG2 H 1.152 0.000 . 485 42 42 THR C C 174.562 0.000 . 486 42 42 THR CA C 61.711 0.000 . 487 42 42 THR CB C 69.860 0.000 . 488 42 42 THR CG2 C 21.540 0.000 . 489 42 42 THR N N 117.854 0.000 . 490 43 43 THR H H 8.167 0.000 . 491 43 43 THR HA H 4.352 0.000 . 492 43 43 THR HB H 4.196 0.000 . 493 43 43 THR HG2 H 1.151 0.000 . 494 43 43 THR C C 174.286 0.000 . 495 43 43 THR CA C 61.683 0.014 . 496 43 43 THR CB C 69.870 0.000 . 497 43 43 THR CG2 C 21.380 0.000 . 498 43 43 THR N N 116.191 0.001 . 499 44 44 SER H H 8.224 0.000 . 500 44 44 SER HA H 4.424 0.000 . 501 44 44 SER HB2 H 3.768 0.000 . 502 44 44 SER HB3 H 3.768 0.000 . 503 44 44 SER C C 173.945 0.000 . 504 44 44 SER CA C 58.217 0.000 . 505 44 44 SER CB C 63.866 0.000 . 506 44 44 SER N N 117.627 0.004 . 507 45 45 PHE H H 8.224 0.000 . 508 45 45 PHE HA H 4.646 0.000 . 509 45 45 PHE HB2 H 3.165 0.001 . 510 45 45 PHE HB3 H 2.994 0.000 . 511 45 45 PHE HD1 H 7.249 0.000 . 512 45 45 PHE HD2 H 7.249 0.000 . 513 45 45 PHE HE1 H 7.322 0.000 . 514 45 45 PHE HE2 H 7.322 0.000 . 515 45 45 PHE HZ H 7.249 0.000 . 516 45 45 PHE C C 175.395 0.000 . 517 45 45 PHE CA C 57.696 0.000 . 518 45 45 PHE CB C 39.620 0.000 . 519 45 45 PHE CD1 C 132.908 0.004 . 520 45 45 PHE CD2 C 132.908 0.000 . 521 45 45 PHE CE1 C 132.906 0.002 . 522 45 45 PHE CE2 C 132.906 0.000 . 523 45 45 PHE CZ C 132.914 0.000 . 524 45 45 PHE N N 121.712 0.003 . 525 46 46 ASN H H 8.349 0.000 . 526 46 46 ASN HA H 4.730 0.000 . 527 46 46 ASN HB2 H 2.772 0.000 . 528 46 46 ASN HB3 H 2.678 0.000 . 529 46 46 ASN HD21 H 7.567 0.000 . 530 46 46 ASN HD22 H 6.903 0.001 . 531 46 46 ASN C C 174.061 0.000 . 532 46 46 ASN CA C 52.923 0.000 . 533 46 46 ASN CB C 38.928 0.000 . 534 46 46 ASN N N 120.550 0.006 . 535 46 46 ASN ND2 N 112.841 0.000 . 536 47 47 CYS H H 7.970 0.000 . 537 47 47 CYS HA H 4.812 0.000 . 538 47 47 CYS HB2 H 3.087 0.000 . 539 47 47 CYS HB3 H 2.992 0.000 . 540 47 47 CYS C C 172.342 0.000 . 541 47 47 CYS CA C 54.242 0.000 . 542 47 47 CYS CB C 42.921 0.000 . 543 47 47 CYS N N 116.724 0.001 . 544 48 48 ALA H H 8.960 0.000 . 545 48 48 ALA HA H 4.434 0.000 . 546 48 48 ALA HB H 1.252 0.000 . 547 48 48 ALA C C 174.127 0.000 . 548 48 48 ALA CA C 51.995 0.000 . 549 48 48 ALA CB C 19.956 0.000 . 550 48 48 ALA N N 125.734 0.005 . 551 49 49 LYS H H 8.429 0.000 . 552 49 49 LYS HA H 4.045 0.000 . 553 49 49 LYS HB2 H 1.923 0.000 . 554 49 49 LYS HB3 H 1.458 0.000 . 555 49 49 LYS HG2 H 1.386 0.000 . 556 49 49 LYS HG3 H 1.571 0.000 . 557 49 49 LYS HD2 H 1.649 0.000 . 558 49 49 LYS HD3 H 1.649 0.000 . 559 49 49 LYS HE2 H 2.972 0.000 . 560 49 49 LYS HE3 H 2.972 0.000 . 561 49 49 LYS C C 175.349 0.000 . 562 49 49 LYS CA C 54.643 0.000 . 563 49 49 LYS CB C 33.857 0.000 . 564 49 49 LYS CG C 25.520 0.000 . 565 49 49 LYS CD C 29.263 0.000 . 566 49 49 LYS CE C 42.193 0.000 . 567 49 49 LYS N N 122.733 0.001 . 568 50 50 GLU H H 8.335 0.000 . 569 50 50 GLU HA H 3.468 0.000 . 570 50 50 GLU HB2 H 1.863 0.000 . 571 50 50 GLU HB3 H 1.863 0.000 . 572 50 50 GLU HG2 H 2.224 0.000 . 573 50 50 GLU HG3 H 2.120 0.000 . 574 50 50 GLU C C 177.595 0.000 . 575 50 50 GLU CA C 58.624 0.000 . 576 50 50 GLU CB C 29.465 0.000 . 577 50 50 GLU CG C 36.000 0.000 . 578 50 50 GLU N N 119.807 0.002 . 579 51 51 GLY H H 9.011 0.000 . 580 51 51 GLY HA2 H 4.211 0.000 . 581 51 51 GLY HA3 H 3.583 0.000 . 582 51 51 GLY C C 173.402 0.000 . 583 51 51 GLY CA C 45.607 0.000 . 584 51 51 GLY N N 113.078 0.000 . 585 52 52 GLU H H 8.159 0.000 . 586 52 52 GLU HA H 4.623 0.000 . 587 52 52 GLU HB2 H 2.011 0.000 . 588 52 52 GLU HB3 H 2.334 0.000 . 589 52 52 GLU HG2 H 2.156 0.000 . 590 52 52 GLU HG3 H 2.070 0.000 . 591 52 52 GLU C C 175.720 0.000 . 592 52 52 GLU CA C 55.235 0.000 . 593 52 52 GLU CB C 30.783 0.000 . 594 52 52 GLU CG C 37.620 0.000 . 595 52 52 GLU N N 119.825 0.002 . 596 53 53 VAL H H 8.241 0.000 . 597 53 53 VAL HA H 4.282 0.000 . 598 53 53 VAL HB H 1.863 0.000 . 599 53 53 VAL HG1 H 0.844 0.000 . 600 53 53 VAL HG2 H 0.857 0.000 . 601 53 53 VAL C C 175.229 0.000 . 602 53 53 VAL CA C 62.980 0.000 . 603 53 53 VAL CB C 32.270 0.000 . 604 53 53 VAL CG1 C 21.360 0.000 . 605 53 53 VAL CG2 C 21.990 0.000 . 606 53 53 VAL N N 120.481 0.002 . 607 54 54 CYS H H 7.998 0.000 . 608 54 54 CYS HA H 5.099 0.001 . 609 54 54 CYS HB2 H 3.346 0.000 . 610 54 54 CYS HB3 H 3.268 0.000 . 611 54 54 CYS C C 173.108 0.000 . 612 54 54 CYS CA C 53.189 0.000 . 613 54 54 CYS CB C 48.570 0.000 . 614 54 54 CYS N N 120.177 0.006 . 615 55 55 GLY H H 7.899 0.000 . 616 55 55 GLY HA2 H 4.032 0.000 . 617 55 55 GLY HA3 H 3.744 0.000 . 618 55 55 GLY C C 174.255 0.000 . 619 55 55 GLY CA C 44.817 0.000 . 620 55 55 GLY N N 106.286 0.001 . 621 56 56 TRP H H 8.514 0.000 . 622 56 56 TRP HA H 4.347 0.000 . 623 56 56 TRP HB2 H 3.291 0.000 . 624 56 56 TRP HB3 H 3.163 0.000 . 625 56 56 TRP HD1 H 7.222 0.001 . 626 56 56 TRP HE1 H 10.083 0.000 . 627 56 56 TRP HE3 H 7.565 0.000 . 628 56 56 TRP HZ2 H 7.336 0.000 . 629 56 56 TRP HZ3 H 7.140 0.000 . 630 56 56 TRP HH2 H 7.197 0.000 . 631 56 56 TRP C C 176.949 0.000 . 632 56 56 TRP CA C 58.897 0.000 . 633 56 56 TRP CB C 27.880 0.000 . 634 56 56 TRP CD1 C 128.131 0.000 . 635 56 56 TRP CE3 C 121.767 0.000 . 636 56 56 TRP CZ2 C 115.540 0.000 . 637 56 56 TRP CZ3 C 123.119 0.000 . 638 56 56 TRP CH2 C 125.395 0.000 . 639 56 56 TRP N N 121.620 0.003 . 640 56 56 TRP NE1 N 129.109 0.009 . 641 57 57 GLY H H 8.368 0.000 . 642 57 57 GLY HA2 H 4.000 0.000 . 643 57 57 GLY HA3 H 3.627 0.000 . 644 57 57 GLY C C 174.250 0.000 . 645 57 57 GLY CA C 45.206 0.000 . 646 57 57 GLY N N 108.765 0.004 . 647 58 58 SER H H 7.720 0.000 . 648 58 58 SER HA H 4.649 0.000 . 649 58 58 SER HB2 H 3.763 0.000 . 650 58 58 SER HB3 H 3.637 0.000 . 651 58 58 SER C C 173.035 0.000 . 652 58 58 SER CA C 57.285 0.000 . 653 58 58 SER CB C 64.201 0.000 . 654 58 58 SER N N 116.740 0.002 . 655 59 59 LYS H H 8.506 0.000 . 656 59 59 LYS HA H 4.527 0.000 . 657 59 59 LYS HB2 H 1.830 0.000 . 658 59 59 LYS HB3 H 1.689 0.000 . 659 59 59 LYS HG2 H 1.431 0.000 . 660 59 59 LYS HG3 H 1.431 0.000 . 661 59 59 LYS HD2 H 1.646 0.000 . 662 59 59 LYS HD3 H 1.646 0.000 . 663 59 59 LYS HE2 H 2.974 0.000 . 664 59 59 LYS HE3 H 2.974 0.000 . 665 59 59 LYS C C 176.944 0.000 . 666 59 59 LYS CA C 54.866 0.000 . 667 59 59 LYS CB C 33.857 0.000 . 668 59 59 LYS CG C 24.687 0.000 . 669 59 59 LYS CD C 28.950 0.000 . 670 59 59 LYS CE C 42.320 0.000 . 671 59 59 LYS N N 124.409 0.000 . 672 60 60 CYS H H 9.117 0.000 . 673 60 60 CYS HA H 5.101 0.000 . 674 60 60 CYS HB2 H 3.153 0.000 . 675 60 60 CYS HB3 H 2.533 0.000 . 676 60 60 CYS C C 176.360 0.000 . 677 60 60 CYS CA C 55.856 0.000 . 678 60 60 CYS CB C 40.754 0.000 . 679 60 60 CYS N N 120.520 0.002 . 680 61 61 CYS H H 9.581 0.000 . 681 61 61 CYS HA H 4.510 0.000 . 682 61 61 CYS HB2 H 3.392 0.000 . 683 61 61 CYS HB3 H 2.546 0.000 . 684 61 61 CYS C C 172.461 0.000 . 685 61 61 CYS CA C 54.240 0.000 . 686 61 61 CYS CB C 40.460 0.000 . 687 61 61 CYS N N 121.745 0.002 . 688 62 62 HIS H H 8.460 0.000 . 689 62 62 HIS HA H 4.346 0.000 . 690 62 62 HIS HB2 H 3.235 0.000 . 691 62 62 HIS HB3 H 3.070 0.000 . 692 62 62 HIS HD2 H 7.244 0.000 . 693 62 62 HIS HE1 H 8.335 0.000 . 694 62 62 HIS C C 175.622 0.000 . 695 62 62 HIS CA C 58.282 0.000 . 696 62 62 HIS CB C 29.250 0.000 . 697 62 62 HIS CD2 C 121.122 0.000 . 698 62 62 HIS CE1 C 138.367 0.000 . 699 62 62 HIS N N 117.481 0.005 . 700 63 63 GLY H H 8.613 0.001 . 701 63 63 GLY HA2 H 4.154 0.000 . 702 63 63 GLY HA3 H 3.438 0.000 . 703 63 63 GLY C C 173.046 0.000 . 704 63 63 GLY CA C 44.733 0.000 . 705 63 63 GLY N N 113.378 0.002 . 706 64 64 LEU H H 7.632 0.000 . 707 64 64 LEU HA H 4.867 0.000 . 708 64 64 LEU HB2 H 2.090 0.000 . 709 64 64 LEU HB3 H 1.156 0.000 . 710 64 64 LEU HG H 1.324 0.000 . 711 64 64 LEU HD1 H 0.621 0.000 . 712 64 64 LEU HD2 H 0.807 0.000 . 713 64 64 LEU C C 174.825 0.000 . 714 64 64 LEU CA C 52.853 0.000 . 715 64 64 LEU CB C 44.711 0.000 . 716 64 64 LEU CG C 26.600 0.000 . 717 64 64 LEU CD1 C 23.371 0.000 . 718 64 64 LEU CD2 C 26.797 0.000 . 719 64 64 LEU N N 119.834 0.003 . 720 65 65 ASP H H 9.289 0.000 . 721 65 65 ASP HA H 4.813 0.000 . 722 65 65 ASP HB2 H 2.348 0.000 . 723 65 65 ASP HB3 H 2.143 0.000 . 724 65 65 ASP C C 173.696 0.000 . 725 65 65 ASP CA C 52.570 0.000 . 726 65 65 ASP CB C 44.861 0.000 . 727 65 65 ASP N N 120.235 0.003 . 728 66 66 CYS H H 8.408 0.000 . 729 66 66 CYS HA H 5.249 0.000 . 730 66 66 CYS HB2 H 3.241 0.000 . 731 66 66 CYS HB3 H 3.075 0.000 . 732 66 66 CYS CA C 52.320 0.000 . 733 66 66 CYS CB C 41.072 0.000 . 734 66 66 CYS N N 123.159 0.004 . 735 67 67 PRO HA H 4.446 0.000 . 736 67 67 PRO HB2 H 2.235 0.000 . 737 67 67 PRO HB3 H 1.880 0.000 . 738 67 67 PRO HG2 H 2.046 0.000 . 739 67 67 PRO HG3 H 1.943 0.000 . 740 67 67 PRO HD2 H 4.000 0.000 . 741 67 67 PRO HD3 H 3.561 0.000 . 742 67 67 PRO C C 175.210 0.000 . 743 67 67 PRO CA C 62.710 0.000 . 744 67 67 PRO CB C 32.950 0.000 . 745 67 67 PRO CG C 27.100 0.000 . 746 67 67 PRO CD C 52.170 0.000 . 747 68 68 LEU H H 8.146 0.000 . 748 68 68 LEU HA H 4.253 0.000 . 749 68 68 LEU HB2 H 1.528 0.000 . 750 68 68 LEU HB3 H 1.528 0.000 . 751 68 68 LEU HG H 1.547 0.000 . 752 68 68 LEU HD1 H 0.866 0.000 . 753 68 68 LEU HD2 H 0.801 0.000 . 754 68 68 LEU C C 176.001 0.000 . 755 68 68 LEU CA C 55.039 0.000 . 756 68 68 LEU CB C 40.520 0.000 . 757 68 68 LEU CG C 27.176 0.000 . 758 68 68 LEU CD1 C 24.800 0.000 . 759 68 68 LEU CD2 C 23.910 0.000 . 760 68 68 LEU N N 119.951 0.001 . 761 69 69 ALA H H 7.424 0.000 . 762 69 69 ALA HA H 4.373 0.000 . 763 69 69 ALA HB H 1.190 0.000 . 764 69 69 ALA C C 176.023 0.000 . 765 69 69 ALA CA C 50.870 0.000 . 766 69 69 ALA CB C 21.783 0.000 . 767 69 69 ALA N N 125.904 0.002 . 768 70 70 PHE H H 8.402 0.000 . 769 70 70 PHE HA H 4.354 0.000 . 770 70 70 PHE HB2 H 3.185 0.000 . 771 70 70 PHE HB3 H 3.067 0.000 . 772 70 70 PHE HD1 H 7.321 0.000 . 773 70 70 PHE HD2 H 7.321 0.000 . 774 70 70 PHE HE1 H 7.380 0.000 . 775 70 70 PHE HE2 H 7.380 0.000 . 776 70 70 PHE HZ H 7.321 0.000 . 777 70 70 PHE C C 176.754 0.000 . 778 70 70 PHE CA C 61.126 0.000 . 779 70 70 PHE CB C 38.634 0.000 . 780 70 70 PHE CD1 C 132.722 0.003 . 781 70 70 PHE CD2 C 132.722 0.000 . 782 70 70 PHE CE1 C 132.686 0.000 . 783 70 70 PHE CE2 C 132.686 0.000 . 784 70 70 PHE CZ C 132.727 0.000 . 785 70 70 PHE N N 120.619 0.004 . 786 71 71 ILE H H 7.775 0.000 . 787 71 71 ILE HA H 4.257 0.000 . 788 71 71 ILE HB H 1.742 0.000 . 789 71 71 ILE HG12 H 1.332 0.000 . 790 71 71 ILE HG13 H 1.332 0.000 . 791 71 71 ILE HG2 H 0.563 0.000 . 792 71 71 ILE HD1 H 0.805 0.000 . 793 71 71 ILE CA C 58.690 0.000 . 794 71 71 ILE CB C 38.600 0.000 . 795 71 71 ILE CG1 C 26.990 0.000 . 796 71 71 ILE CG2 C 17.610 0.000 . 797 71 71 ILE CD1 C 12.984 0.000 . 798 71 71 ILE N N 117.403 0.003 . 799 72 72 PRO HA H 4.341 0.000 . 800 72 72 PRO HB2 H 2.084 0.000 . 801 72 72 PRO HB3 H 2.022 0.000 . 802 72 72 PRO HG2 H 2.147 0.000 . 803 72 72 PRO HG3 H 2.147 0.000 . 804 72 72 PRO HD2 H 3.611 0.000 . 805 72 72 PRO HD3 H 3.611 0.000 . 806 72 72 PRO C C 174.616 0.000 . 807 72 72 PRO CA C 62.040 0.000 . 808 72 72 PRO CB C 32.694 0.000 . 809 72 72 PRO CG C 26.650 0.000 . 810 72 72 PRO CD C 50.410 0.000 . 811 73 73 TYR H H 7.376 0.000 . 812 73 73 TYR HA H 5.042 0.000 . 813 73 73 TYR HB2 H 2.615 0.000 . 814 73 73 TYR HB3 H 2.439 0.000 . 815 73 73 TYR HD1 H 6.890 0.000 . 816 73 73 TYR HD2 H 6.890 0.000 . 817 73 73 TYR HE1 H 6.680 0.000 . 818 73 73 TYR HE2 H 6.680 0.000 . 819 73 73 TYR C C 176.331 0.000 . 820 73 73 TYR CA C 55.105 0.000 . 821 73 73 TYR CB C 41.418 0.000 . 822 73 73 TYR CD1 C 134.383 0.000 . 823 73 73 TYR CD2 C 134.383 0.000 . 824 73 73 TYR CE1 C 119.110 0.000 . 825 73 73 TYR CE2 C 119.110 0.000 . 826 73 73 TYR N N 116.903 0.006 . 827 74 74 CYS H H 8.679 0.000 . 828 74 74 CYS HA H 4.762 0.000 . 829 74 74 CYS HB2 H 3.275 0.000 . 830 74 74 CYS HB3 H 2.651 0.000 . 831 74 74 CYS C C 176.127 0.000 . 832 74 74 CYS CA C 57.219 0.000 . 833 74 74 CYS CB C 41.567 0.000 . 834 74 74 CYS N N 118.150 0.001 . 835 75 75 GLU H H 9.285 0.000 . 836 75 75 GLU HA H 4.940 0.000 . 837 75 75 GLU HB2 H 2.081 0.000 . 838 75 75 GLU HB3 H 1.957 0.000 . 839 75 75 GLU HG2 H 2.354 0.000 . 840 75 75 GLU HG3 H 2.354 0.000 . 841 75 75 GLU C C 174.500 0.000 . 842 75 75 GLU CA C 54.008 0.000 . 843 75 75 GLU CB C 33.592 0.000 . 844 75 75 GLU CG C 34.536 0.000 . 845 75 75 GLU N N 122.658 0.005 . 846 76 76 LYS H H 8.850 0.000 . 847 76 76 LYS HA H 4.316 0.000 . 848 76 76 LYS HB2 H 1.800 0.000 . 849 76 76 LYS HB3 H 1.596 0.000 . 850 76 76 LYS HG2 H 1.339 0.000 . 851 76 76 LYS HG3 H 1.413 0.000 . 852 76 76 LYS HD2 H 1.647 0.000 . 853 76 76 LYS HD3 H 1.647 0.000 . 854 76 76 LYS HE2 H 2.965 0.000 . 855 76 76 LYS HE3 H 2.965 0.000 . 856 76 76 LYS C C 176.680 0.000 . 857 76 76 LYS CA C 57.063 0.000 . 858 76 76 LYS CB C 33.250 0.000 . 859 76 76 LYS CG C 25.296 0.000 . 860 76 76 LYS CD C 29.279 0.000 . 861 76 76 LYS CE C 41.840 0.000 . 862 76 76 LYS N N 122.303 0.003 . 863 77 77 TYR H H 8.101 0.000 . 864 77 77 TYR HA H 4.493 0.000 . 865 77 77 TYR HB2 H 2.980 0.000 . 866 77 77 TYR HB3 H 2.834 0.000 . 867 77 77 TYR HD1 H 7.053 0.000 . 868 77 77 TYR HD2 H 7.053 0.000 . 869 77 77 TYR HE1 H 6.765 0.000 . 870 77 77 TYR HE2 H 6.765 0.000 . 871 77 77 TYR C C 175.259 0.000 . 872 77 77 TYR CA C 58.400 0.000 . 873 77 77 TYR CB C 38.650 0.000 . 874 77 77 TYR CD1 C 133.993 0.000 . 875 77 77 TYR CD2 C 133.993 0.000 . 876 77 77 TYR CE1 C 119.123 0.000 . 877 77 77 TYR CE2 C 119.123 0.000 . 878 77 77 TYR N N 122.955 0.004 . 879 78 78 ARG H H 7.931 0.000 . 880 78 78 ARG HA H 4.094 0.000 . 881 78 78 ARG HB2 H 1.655 0.000 . 882 78 78 ARG HB3 H 1.777 0.000 . 883 78 78 ARG HG2 H 1.524 0.000 . 884 78 78 ARG HG3 H 1.524 0.000 . 885 78 78 ARG HD2 H 3.140 0.000 . 886 78 78 ARG HD3 H 3.140 0.000 . 887 78 78 ARG HE H 7.187 0.000 . 888 78 78 ARG CA C 57.450 0.000 . 889 78 78 ARG CB C 31.711 0.000 . 890 78 78 ARG CG C 27.210 0.000 . 891 78 78 ARG CD C 43.540 0.000 . 892 78 78 ARG N N 128.059 0.001 . 893 78 78 ARG NE N 113.408 0.000 . stop_ save_