data_25778 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments and structure calculation of spider toxin U4-hexatoxin-Hi1a ; _BMRB_accession_number 25778 _BMRB_flat_file_name bmr25778.str _Entry_type original _Submission_date 2015-08-28 _Accession_date 2015-08-28 _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 Pineda Sandy S. . 2 Chin Yanni K-Y . 3 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 448 "13C chemical shifts" 322 "15N chemical shifts" 80 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 ; 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 U4-hexatoxin-Hi1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'spider toxin U4-hexatoxin-Hi1a' $U4-hexatoxin-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_U4-hexatoxin-Hi1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common U4-hexatoxin-Hi1a _Molecular_mass 8821.980 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GTPSADQVRYNYTELPNGEY CYTPRRRCTSADQCCRPYDT TAAFHGCGRIWPKDKREKVD RCYICNNEKTLCTSVM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 THR 3 3 PRO 4 4 SER 5 5 ALA 6 6 ASP 7 7 GLN 8 8 VAL 9 9 ARG 10 10 TYR 11 11 ASN 12 12 TYR 13 13 THR 14 14 GLU 15 15 LEU 16 16 PRO 17 17 ASN 18 18 GLY 19 19 GLU 20 20 TYR 21 21 CYS 22 22 TYR 23 23 THR 24 24 PRO 25 25 ARG 26 26 ARG 27 27 ARG 28 28 CYS 29 29 THR 30 30 SER 31 31 ALA 32 32 ASP 33 33 GLN 34 34 CYS 35 35 CYS 36 36 ARG 37 37 PRO 38 38 TYR 39 39 ASP 40 40 THR 41 41 THR 42 42 ALA 43 43 ALA 44 44 PHE 45 45 HIS 46 46 GLY 47 47 CYS 48 48 GLY 49 49 ARG 50 50 ILE 51 51 TRP 52 52 PRO 53 53 LYS 54 54 ASP 55 55 LYS 56 56 ARG 57 57 GLU 58 58 LYS 59 59 VAL 60 60 ASP 61 61 ARG 62 62 CYS 63 63 TYR 64 64 ILE 65 65 CYS 66 66 ASN 67 67 ASN 68 68 GLU 69 69 LYS 70 70 THR 71 71 LEU 72 72 CYS 73 73 THR 74 74 SER 75 75 VAL 76 76 MET 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 $U4-hexatoxin-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 $U4-hexatoxin-Hi1a 'recombinant technology' . Escherichia coli . '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 $U4-hexatoxin-Hi1a 300 uM '[U-99% 13C; U-99% 15N]' D2O 5 % 'natural abundance' DSS 10 uM 'natural abundance' MES 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % '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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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 NUS data' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version talos+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Dihedral angle prediction' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task '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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_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_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH-TOCSY' _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 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '4D HCC(CO)NH-TOCSY' 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 toxin U4-hexatoxin-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 GLY HA2 H 3.894 0.02 2 2 1 1 GLY HA3 H 3.894 0.02 2 3 1 1 GLY C C 170.115 0.3 1 4 1 1 GLY CA C 43.281 0.3 1 5 2 2 THR H H 8.589 0.02 1 6 2 2 THR HA H 4.647 0.02 1 7 2 2 THR HB H 4.138 0.02 1 8 2 2 THR HG2 H 1.294 0.02 1 9 2 2 THR CA C 60.100 0.3 1 10 2 2 THR CB C 69.896 0.3 1 11 2 2 THR CG2 C 21.675 0.3 1 12 2 2 THR N N 117.088 0.2 1 13 3 3 PRO HA H 4.491 0.02 1 14 3 3 PRO HB2 H 2.231 0.02 2 15 3 3 PRO HB3 H 1.876 0.02 2 16 3 3 PRO HG2 H 2.011 0.02 2 17 3 3 PRO HG3 H 1.964 0.02 2 18 3 3 PRO HD2 H 3.889 0.02 2 19 3 3 PRO HD3 H 3.736 0.02 2 20 3 3 PRO C C 176.612 0.3 1 21 3 3 PRO CA C 63.242 0.3 1 22 3 3 PRO CB C 32.265 0.3 1 23 3 3 PRO CG C 27.429 0.3 1 24 3 3 PRO CD C 51.058 0.3 1 25 4 4 SER H H 8.221 0.02 1 26 4 4 SER HA H 4.462 0.02 1 27 4 4 SER HB2 H 3.944 0.02 2 28 4 4 SER HB3 H 3.819 0.02 2 29 4 4 SER C C 174.858 0.3 1 30 4 4 SER CA C 58.094 0.3 1 31 4 4 SER CB C 64.309 0.3 1 32 4 4 SER N N 115.809 0.2 1 33 5 5 ALA H H 8.586 0.02 1 34 5 5 ALA HA H 4.222 0.02 1 35 5 5 ALA HB H 1.408 0.02 1 36 5 5 ALA C C 178.703 0.3 1 37 5 5 ALA CA C 53.717 0.3 1 38 5 5 ALA CB C 18.682 0.3 1 39 5 5 ALA N N 125.967 0.2 1 40 6 6 ASP H H 8.241 0.02 1 41 6 6 ASP HA H 4.389 0.02 1 42 6 6 ASP HB2 H 2.634 0.02 2 43 6 6 ASP HB3 H 2.600 0.02 2 44 6 6 ASP C C 177.831 0.3 1 45 6 6 ASP CA C 55.739 0.3 1 46 6 6 ASP CB C 40.830 0.3 1 47 6 6 ASP N N 118.445 0.2 1 48 7 7 GLN H H 8.210 0.02 1 49 7 7 GLN HA H 4.212 0.02 1 50 7 7 GLN HB2 H 2.211 0.02 2 51 7 7 GLN HB3 H 2.111 0.02 2 52 7 7 GLN HG2 H 2.583 0.02 2 53 7 7 GLN HG3 H 2.433 0.02 2 54 7 7 GLN HE21 H 7.594 0.02 2 55 7 7 GLN HE22 H 6.989 0.02 2 56 7 7 GLN C C 176.776 0.3 1 57 7 7 GLN CA C 58.131 0.3 1 58 7 7 GLN CB C 29.842 0.3 1 59 7 7 GLN CG C 34.858 0.3 1 60 7 7 GLN N N 117.860 0.2 1 61 7 7 GLN NE2 N 112.164 0.2 1 62 8 8 VAL H H 7.275 0.02 1 63 8 8 VAL HA H 4.378 0.02 1 64 8 8 VAL HB H 2.302 0.02 1 65 8 8 VAL HG1 H 0.815 0.02 2 66 8 8 VAL HG2 H 0.712 0.02 2 67 8 8 VAL C C 174.825 0.3 1 68 8 8 VAL CA C 59.994 0.3 1 69 8 8 VAL CB C 30.694 0.3 1 70 8 8 VAL CG1 C 18.887 0.3 2 71 8 8 VAL CG2 C 22.009 0.3 2 72 8 8 VAL N N 108.579 0.2 1 73 9 9 ARG H H 7.196 0.02 1 74 9 9 ARG HA H 4.185 0.02 1 75 9 9 ARG HB2 H 1.753 0.02 2 76 9 9 ARG HB3 H 1.705 0.02 2 77 9 9 ARG HG2 H 1.541 0.02 2 78 9 9 ARG HG3 H 1.710 0.02 2 79 9 9 ARG HD2 H 2.953 0.02 2 80 9 9 ARG HD3 H 2.866 0.02 2 81 9 9 ARG HE H 6.980 0.02 1 82 9 9 ARG C C 176.196 0.3 1 83 9 9 ARG CA C 57.023 0.3 1 84 9 9 ARG CB C 31.469 0.3 1 85 9 9 ARG CG C 27.174 0.3 1 86 9 9 ARG CD C 43.647 0.3 1 87 9 9 ARG N N 121.186 0.2 1 88 9 9 ARG NE N 83.558 0.2 1 89 10 10 TYR H H 7.599 0.02 1 90 10 10 TYR HA H 5.083 0.02 1 91 10 10 TYR HB2 H 2.672 0.02 2 92 10 10 TYR HB3 H 2.562 0.02 2 93 10 10 TYR HD1 H 6.887 0.02 3 94 10 10 TYR HD2 H 6.887 0.02 3 95 10 10 TYR HE1 H 6.772 0.02 3 96 10 10 TYR HE2 H 6.772 0.02 3 97 10 10 TYR C C 173.055 0.3 1 98 10 10 TYR CA C 54.637 0.3 1 99 10 10 TYR CB C 41.175 0.3 1 100 10 10 TYR CD1 C 133.816 0.3 1 101 10 10 TYR CD2 C 133.816 0.3 1 102 10 10 TYR CE1 C 118.474 0.3 1 103 10 10 TYR CE2 C 118.474 0.3 1 104 10 10 TYR N N 119.087 0.2 1 105 11 11 ASN H H 8.605 0.02 1 106 11 11 ASN HA H 4.760 0.02 1 107 11 11 ASN HB2 H 2.710 0.02 2 108 11 11 ASN HB3 H 2.053 0.02 2 109 11 11 ASN HD21 H 7.368 0.02 2 110 11 11 ASN HD22 H 6.885 0.02 2 111 11 11 ASN C C 174.212 0.3 1 112 11 11 ASN CB C 39.171 0.3 1 113 11 11 ASN N N 118.812 0.2 1 114 11 11 ASN ND2 N 110.448 0.2 1 115 12 12 TYR H H 9.064 0.02 1 116 12 12 TYR HA H 4.892 0.02 1 117 12 12 TYR HB2 H 3.309 0.02 2 118 12 12 TYR HB3 H 2.945 0.02 2 119 12 12 TYR HD1 H 7.224 0.02 3 120 12 12 TYR HD2 H 7.224 0.02 3 121 12 12 TYR HE1 H 6.642 0.02 3 122 12 12 TYR HE2 H 6.642 0.02 3 123 12 12 TYR C C 173.280 0.3 1 124 12 12 TYR CA C 57.951 0.3 1 125 12 12 TYR CB C 38.465 0.3 1 126 12 12 TYR CD1 C 132.753 0.3 1 127 12 12 TYR CD2 C 132.753 0.3 1 128 12 12 TYR CE1 C 118.668 0.3 1 129 12 12 TYR CE2 C 118.668 0.3 1 130 12 12 TYR N N 130.156 0.2 1 131 13 13 THR H H 7.546 0.02 1 132 13 13 THR HA H 4.554 0.02 1 133 13 13 THR HB H 4.007 0.02 1 134 13 13 THR HG2 H 0.978 0.02 1 135 13 13 THR C C 172.136 0.3 1 136 13 13 THR CA C 60.106 0.3 1 137 13 13 THR CB C 70.333 0.3 1 138 13 13 THR CG2 C 19.616 0.3 1 139 13 13 THR N N 122.015 0.2 1 140 14 14 GLU H H 8.347 0.02 1 141 14 14 GLU HA H 3.777 0.02 1 142 14 14 GLU HB2 H 1.621 0.02 2 143 14 14 GLU HB3 H 1.549 0.02 2 144 14 14 GLU HG2 H 1.719 0.02 2 145 14 14 GLU HG3 H 1.405 0.02 2 146 14 14 GLU C C 177.329 0.3 1 147 14 14 GLU CA C 57.385 0.3 1 148 14 14 GLU CB C 30.200 0.3 1 149 14 14 GLU CG C 35.646 0.3 1 150 14 14 GLU N N 122.711 0.2 1 151 15 15 LEU H H 9.075 0.02 1 152 15 15 LEU HA H 4.465 0.02 1 153 15 15 LEU HB2 H 2.049 0.02 2 154 15 15 LEU HB3 H 1.451 0.02 2 155 15 15 LEU HG H 1.452 0.02 1 156 15 15 LEU HD1 H 0.849 0.02 2 157 15 15 LEU HD2 H 0.845 0.02 2 158 15 15 LEU CA C 53.561 0.3 1 159 15 15 LEU CB C 40.371 0.3 1 160 15 15 LEU CG C 27.193 0.3 1 161 15 15 LEU CD1 C 25.323 0.3 2 162 15 15 LEU CD2 C 25.318 0.3 2 163 15 15 LEU N N 124.320 0.2 1 164 16 16 PRO HA H 4.256 0.02 1 165 16 16 PRO HB2 H 2.363 0.02 2 166 16 16 PRO HB3 H 1.846 0.02 2 167 16 16 PRO HG2 H 2.074 0.02 2 168 16 16 PRO HG3 H 1.958 0.02 2 169 16 16 PRO HD2 H 3.770 0.02 2 170 16 16 PRO HD3 H 3.709 0.02 2 171 16 16 PRO C C 176.513 0.3 1 172 16 16 PRO CA C 65.263 0.3 1 173 16 16 PRO CB C 31.678 0.3 1 174 16 16 PRO CG C 27.765 0.3 1 175 16 16 PRO CD C 50.636 0.3 1 176 17 17 ASN H H 7.424 0.02 1 177 17 17 ASN HA H 4.544 0.02 1 178 17 17 ASN HB2 H 3.191 0.02 2 179 17 17 ASN HB3 H 2.733 0.02 2 180 17 17 ASN HD21 H 7.269 0.02 2 181 17 17 ASN HD22 H 7.024 0.02 2 182 17 17 ASN C C 176.680 0.3 1 183 17 17 ASN CA C 52.734 0.3 1 184 17 17 ASN CB C 37.357 0.3 1 185 17 17 ASN N N 112.004 0.2 1 186 17 17 ASN ND2 N 108.841 0.2 1 187 18 18 GLY H H 8.209 0.02 1 188 18 18 GLY HA2 H 4.240 0.02 2 189 18 18 GLY HA3 H 3.578 0.02 2 190 18 18 GLY C C 174.170 0.3 1 191 18 18 GLY CA C 45.189 0.3 1 192 18 18 GLY N N 108.662 0.2 1 193 19 19 GLU H H 7.613 0.02 1 194 19 19 GLU HA H 4.478 0.02 1 195 19 19 GLU HB2 H 2.160 0.02 2 196 19 19 GLU HB3 H 2.138 0.02 2 197 19 19 GLU HG2 H 2.325 0.02 2 198 19 19 GLU HG3 H 2.273 0.02 2 199 19 19 GLU C C 176.133 0.3 1 200 19 19 GLU CA C 55.160 0.3 1 201 19 19 GLU CB C 31.300 0.3 1 202 19 19 GLU CG C 36.522 0.3 1 203 19 19 GLU N N 119.752 0.2 1 204 20 20 TYR H H 8.691 0.02 1 205 20 20 TYR HA H 4.203 0.02 1 206 20 20 TYR HB2 H 2.815 0.02 2 207 20 20 TYR HB3 H 2.815 0.02 2 208 20 20 TYR HD1 H 6.467 0.02 3 209 20 20 TYR HD2 H 6.467 0.02 3 210 20 20 TYR HE1 H 6.616 0.02 3 211 20 20 TYR HE2 H 6.616 0.02 3 212 20 20 TYR C C 176.660 0.3 1 213 20 20 TYR CA C 61.120 0.3 1 214 20 20 TYR CB C 39.115 0.3 1 215 20 20 TYR CD1 C 132.118 0.3 1 216 20 20 TYR CD2 C 132.118 0.3 1 217 20 20 TYR CE1 C 118.085 0.3 1 218 20 20 TYR CE2 C 118.085 0.3 1 219 20 20 TYR N N 120.277 0.2 1 220 21 21 CYS H H 8.051 0.02 1 221 21 21 CYS HA H 4.441 0.02 1 222 21 21 CYS HB2 H 3.244 0.02 2 223 21 21 CYS HB3 H 3.170 0.02 2 224 21 21 CYS C C 171.918 0.3 1 225 21 21 CYS CA C 55.104 0.3 1 226 21 21 CYS CB C 41.783 0.3 1 227 21 21 CYS N N 115.649 0.2 1 228 22 22 TYR H H 9.515 0.02 1 229 22 22 TYR HA H 4.916 0.02 1 230 22 22 TYR HB2 H 3.457 0.02 2 231 22 22 TYR HB3 H 2.866 0.02 2 232 22 22 TYR HD1 H 7.165 0.02 3 233 22 22 TYR HD2 H 7.165 0.02 3 234 22 22 TYR HE1 H 6.848 0.02 3 235 22 22 TYR HE2 H 6.848 0.02 3 236 22 22 TYR C C 174.482 0.3 1 237 22 22 TYR CA C 55.333 0.3 1 238 22 22 TYR CB C 37.509 0.3 1 239 22 22 TYR CD1 C 131.331 0.3 1 240 22 22 TYR CD2 C 131.331 0.3 1 241 22 22 TYR CE1 C 118.548 0.3 1 242 22 22 TYR CE2 C 118.548 0.3 1 243 22 22 TYR N N 120.251 0.2 1 244 23 23 THR H H 8.049 0.02 1 245 23 23 THR HA H 3.577 0.02 1 246 23 23 THR HB H 4.155 0.02 1 247 23 23 THR HG2 H 1.281 0.02 1 248 23 23 THR CA C 60.603 0.3 1 249 23 23 THR CB C 66.902 0.3 1 250 23 23 THR CG2 C 23.295 0.3 1 251 23 23 THR N N 117.046 0.2 1 252 24 24 PRO HA H 3.813 0.02 1 253 24 24 PRO HB2 H 2.352 0.02 2 254 24 24 PRO HB3 H 1.858 0.02 2 255 24 24 PRO HG2 H 1.833 0.02 2 256 24 24 PRO HG3 H 2.130 0.02 2 257 24 24 PRO HD2 H 2.863 0.02 2 258 24 24 PRO HD3 H 2.600 0.02 2 259 24 24 PRO C C 176.768 0.3 1 260 24 24 PRO CA C 65.026 0.3 1 261 24 24 PRO CB C 31.597 0.3 1 262 24 24 PRO CG C 28.442 0.3 1 263 24 24 PRO CD C 50.410 0.3 1 264 25 25 ARG H H 9.026 0.02 1 265 25 25 ARG HA H 3.738 0.02 1 266 25 25 ARG HB2 H 2.660 0.02 2 267 25 25 ARG HB3 H 2.138 0.02 2 268 25 25 ARG HG2 H 1.641 0.02 2 269 25 25 ARG HG3 H 1.641 0.02 2 270 25 25 ARG HD2 H 3.320 0.02 2 271 25 25 ARG HD3 H 3.022 0.02 2 272 25 25 ARG HE H 7.190 0.02 1 273 25 25 ARG C C 175.661 0.3 1 274 25 25 ARG CA C 59.482 0.3 1 275 25 25 ARG CB C 27.713 0.3 1 276 25 25 ARG CG C 26.909 0.3 1 277 25 25 ARG CD C 41.885 0.3 1 278 25 25 ARG N N 112.632 0.2 1 279 25 25 ARG NE N 83.480 0.2 1 280 26 26 ARG H H 8.351 0.02 1 281 26 26 ARG HA H 4.271 0.02 1 282 26 26 ARG HB2 H 1.915 0.02 2 283 26 26 ARG HB3 H 1.839 0.02 2 284 26 26 ARG HG2 H 1.768 0.02 2 285 26 26 ARG HG3 H 1.669 0.02 2 286 26 26 ARG HD2 H 3.129 0.02 2 287 26 26 ARG HD3 H 2.774 0.02 2 288 26 26 ARG HE H 6.684 0.02 1 289 26 26 ARG C C 176.575 0.3 1 290 26 26 ARG CA C 56.864 0.3 1 291 26 26 ARG CB C 30.409 0.3 1 292 26 26 ARG CG C 27.225 0.3 1 293 26 26 ARG CD C 43.643 0.3 1 294 26 26 ARG N N 122.605 0.2 1 295 26 26 ARG NE N 83.788 0.2 1 296 27 27 ARG H H 8.488 0.02 1 297 27 27 ARG HA H 4.779 0.02 1 298 27 27 ARG HB2 H 1.931 0.02 2 299 27 27 ARG HB3 H 1.738 0.02 2 300 27 27 ARG HG2 H 1.939 0.02 2 301 27 27 ARG HG3 H 1.567 0.02 2 302 27 27 ARG HD2 H 3.229 0.02 2 303 27 27 ARG HD3 H 3.229 0.02 2 304 27 27 ARG C C 175.533 0.3 1 305 27 27 ARG CB C 30.596 0.3 1 306 27 27 ARG CG C 28.119 0.3 1 307 27 27 ARG CD C 43.601 0.3 1 308 27 27 ARG N N 123.927 0.2 1 309 28 28 CYS H H 8.165 0.02 1 310 28 28 CYS HA H 5.280 0.02 1 311 28 28 CYS HB2 H 3.420 0.02 2 312 28 28 CYS HB3 H 3.420 0.02 2 313 28 28 CYS C C 173.693 0.3 1 314 28 28 CYS CA C 53.207 0.3 1 315 28 28 CYS CB C 48.562 0.3 1 316 28 28 CYS N N 117.880 0.2 1 317 29 29 THR H H 9.863 0.02 1 318 29 29 THR HA H 4.510 0.02 1 319 29 29 THR HB H 4.323 0.02 1 320 29 29 THR HG2 H 1.244 0.02 1 321 29 29 THR C C 174.605 0.3 1 322 29 29 THR CA C 61.935 0.3 1 323 29 29 THR CB C 70.119 0.3 1 324 29 29 THR CG2 C 22.063 0.3 1 325 29 29 THR N N 111.260 0.2 1 326 30 30 SER H H 7.842 0.02 1 327 30 30 SER HA H 4.621 0.02 1 328 30 30 SER HB2 H 4.007 0.02 2 329 30 30 SER HB3 H 3.573 0.02 2 330 30 30 SER C C 174.756 0.3 1 331 30 30 SER CA C 56.770 0.3 1 332 30 30 SER CB C 65.163 0.3 1 333 30 30 SER N N 116.499 0.2 1 334 31 31 ALA H H 9.143 0.02 1 335 31 31 ALA HA H 3.803 0.02 1 336 31 31 ALA HB H 1.303 0.02 1 337 31 31 ALA C C 178.519 0.3 1 338 31 31 ALA CA C 55.677 0.3 1 339 31 31 ALA CB C 17.686 0.3 1 340 31 31 ALA N N 126.961 0.2 1 341 32 32 ASP H H 8.090 0.02 1 342 32 32 ASP HA H 4.434 0.02 1 343 32 32 ASP HB2 H 2.693 0.02 2 344 32 32 ASP HB3 H 2.568 0.02 2 345 32 32 ASP C C 178.382 0.3 1 346 32 32 ASP CA C 56.149 0.3 1 347 32 32 ASP CB C 40.100 0.3 1 348 32 32 ASP N N 114.156 0.2 1 349 33 33 GLN H H 7.325 0.02 1 350 33 33 GLN HA H 3.863 0.02 1 351 33 33 GLN HB2 H 1.997 0.02 2 352 33 33 GLN HB3 H 0.848 0.02 2 353 33 33 GLN HG2 H 2.024 0.02 2 354 33 33 GLN HG3 H 1.942 0.02 2 355 33 33 GLN HE21 H 7.258 0.02 2 356 33 33 GLN HE22 H 6.708 0.02 2 357 33 33 GLN C C 176.437 0.3 1 358 33 33 GLN CA C 57.098 0.3 1 359 33 33 GLN CB C 29.902 0.3 1 360 33 33 GLN CG C 34.196 0.3 1 361 33 33 GLN N N 116.824 0.2 1 362 33 33 GLN NE2 N 111.972 0.2 1 363 34 34 CYS H H 7.392 0.02 1 364 34 34 CYS HA H 4.988 0.02 1 365 34 34 CYS HB2 H 3.781 0.02 2 366 34 34 CYS HB3 H 2.752 0.02 2 367 34 34 CYS C C 174.705 0.3 1 368 34 34 CYS CA C 54.699 0.3 1 369 34 34 CYS CB C 37.952 0.3 1 370 34 34 CYS N N 116.791 0.2 1 371 35 35 CYS H H 9.263 0.02 1 372 35 35 CYS HA H 4.500 0.02 1 373 35 35 CYS HB2 H 3.473 0.02 2 374 35 35 CYS HB3 H 2.232 0.02 2 375 35 35 CYS C C 172.770 0.3 1 376 35 35 CYS CA C 55.169 0.3 1 377 35 35 CYS CB C 40.170 0.3 1 378 35 35 CYS N N 120.838 0.2 1 379 36 36 ARG H H 9.008 0.02 1 380 36 36 ARG HA H 3.977 0.02 1 381 36 36 ARG HB2 H 1.741 0.02 2 382 36 36 ARG HB3 H 1.582 0.02 2 383 36 36 ARG HG2 H 1.396 0.02 2 384 36 36 ARG HG3 H 0.971 0.02 2 385 36 36 ARG HD2 H 2.841 0.02 2 386 36 36 ARG HD3 H 2.841 0.02 2 387 36 36 ARG CA C 53.859 0.3 1 388 36 36 ARG CB C 29.409 0.3 1 389 36 36 ARG CG C 27.531 0.3 1 390 36 36 ARG CD C 42.858 0.3 1 391 36 36 ARG N N 120.291 0.2 1 392 37 37 PRO HA H 4.620 0.02 1 393 37 37 PRO HB2 H 2.188 0.02 2 394 37 37 PRO HB3 H 1.698 0.02 2 395 37 37 PRO HG2 H 1.970 0.02 2 396 37 37 PRO HG3 H 1.690 0.02 2 397 37 37 PRO HD2 H 3.777 0.02 2 398 37 37 PRO HD3 H 3.609 0.02 2 399 37 37 PRO C C 175.468 0.3 1 400 37 37 PRO CA C 61.922 0.3 1 401 37 37 PRO CB C 32.245 0.3 1 402 37 37 PRO CG C 27.180 0.3 1 403 37 37 PRO CD C 50.579 0.3 1 404 38 38 TYR H H 8.008 0.02 1 405 38 38 TYR HA H 4.019 0.02 1 406 38 38 TYR HB2 H 2.689 0.02 2 407 38 38 TYR HB3 H 2.534 0.02 2 408 38 38 TYR HD1 H 6.979 0.02 3 409 38 38 TYR HD2 H 6.979 0.02 3 410 38 38 TYR HE1 H 6.776 0.02 3 411 38 38 TYR HE2 H 6.776 0.02 3 412 38 38 TYR C C 175.921 0.3 1 413 38 38 TYR CA C 60.973 0.3 1 414 38 38 TYR CB C 39.274 0.3 1 415 38 38 TYR CD1 C 132.778 0.3 1 416 38 38 TYR CD2 C 132.778 0.3 1 417 38 38 TYR CE1 C 118.537 0.3 1 418 38 38 TYR CE2 C 118.537 0.3 1 419 38 38 TYR N N 120.939 0.2 1 420 39 39 ASP H H 8.488 0.02 1 421 39 39 ASP HA H 4.886 0.02 1 422 39 39 ASP HB2 H 3.072 0.02 2 423 39 39 ASP HB3 H 2.422 0.02 2 424 39 39 ASP C C 176.845 0.3 1 425 39 39 ASP CA C 51.757 0.3 1 426 39 39 ASP CB C 40.339 0.3 1 427 39 39 ASP N N 116.741 0.2 1 428 40 40 THR H H 8.244 0.02 1 429 40 40 THR HA H 4.350 0.02 1 430 40 40 THR HB H 4.658 0.02 1 431 40 40 THR HG2 H 1.347 0.02 1 432 40 40 THR C C 176.048 0.3 1 433 40 40 THR CA C 63.336 0.3 1 434 40 40 THR CB C 68.620 0.3 1 435 40 40 THR CG2 C 22.262 0.3 1 436 40 40 THR N N 113.915 0.2 1 437 41 41 THR H H 8.547 0.02 1 438 41 41 THR HA H 4.506 0.02 1 439 41 41 THR HB H 4.351 0.02 1 440 41 41 THR HG2 H 1.275 0.02 1 441 41 41 THR C C 175.519 0.3 1 442 41 41 THR CA C 63.401 0.3 1 443 41 41 THR CB C 69.298 0.3 1 444 41 41 THR CG2 C 21.914 0.3 1 445 41 41 THR N N 113.431 0.2 1 446 42 42 ALA H H 7.218 0.02 1 447 42 42 ALA HA H 4.671 0.02 1 448 42 42 ALA HB H 1.439 0.02 1 449 42 42 ALA C C 176.849 0.3 1 450 42 42 ALA CA C 51.909 0.3 1 451 42 42 ALA CB C 21.954 0.3 1 452 42 42 ALA N N 122.783 0.2 1 453 43 43 ALA H H 7.744 0.02 1 454 43 43 ALA HA H 4.883 0.02 1 455 43 43 ALA HB H 1.328 0.02 1 456 43 43 ALA C C 173.998 0.3 1 457 43 43 ALA CA C 51.764 0.3 1 458 43 43 ALA CB C 23.357 0.3 1 459 43 43 ALA N N 123.174 0.2 1 460 44 44 PHE H H 9.001 0.02 1 461 44 44 PHE HA H 5.230 0.02 1 462 44 44 PHE HB2 H 3.247 0.02 2 463 44 44 PHE HB3 H 3.122 0.02 2 464 44 44 PHE HD1 H 7.191 0.02 3 465 44 44 PHE HD2 H 7.191 0.02 3 466 44 44 PHE HE1 H 7.425 0.02 3 467 44 44 PHE HE2 H 7.425 0.02 3 468 44 44 PHE HZ H 7.178 0.02 1 469 44 44 PHE C C 171.217 0.3 1 470 44 44 PHE CA C 56.190 0.3 1 471 44 44 PHE CB C 42.248 0.3 1 472 44 44 PHE CD1 C 133.084 0.3 1 473 44 44 PHE CD2 C 133.084 0.3 1 474 44 44 PHE CE1 C 131.488 0.3 1 475 44 44 PHE CE2 C 131.488 0.3 1 476 44 44 PHE CZ C 128.514 0.3 1 477 44 44 PHE N N 114.138 0.2 1 478 45 45 HIS H H 8.221 0.02 1 479 45 45 HIS HA H 5.535 0.02 1 480 45 45 HIS HB2 H 2.968 0.02 2 481 45 45 HIS HB3 H 2.906 0.02 2 482 45 45 HIS HD2 H 6.887 0.02 1 483 45 45 HIS HE1 H 7.705 0.02 1 484 45 45 HIS C C 173.904 0.3 1 485 45 45 HIS CA C 53.226 0.3 1 486 45 45 HIS CB C 35.631 0.3 1 487 45 45 HIS CD2 C 118.819 0.3 1 488 45 45 HIS CE1 C 139.536 0.3 1 489 45 45 HIS N N 117.879 0.2 1 490 46 46 GLY H H 7.605 0.02 1 491 46 46 GLY HA2 H 3.644 0.02 2 492 46 46 GLY HA3 H 3.086 0.02 2 493 46 46 GLY C C 168.387 0.3 1 494 46 46 GLY CA C 44.804 0.3 1 495 46 46 GLY N N 104.953 0.2 1 496 47 47 CYS H H 8.417 0.02 1 497 47 47 CYS HA H 5.086 0.02 1 498 47 47 CYS HB2 H 2.699 0.02 2 499 47 47 CYS HB3 H 2.699 0.02 2 500 47 47 CYS C C 174.451 0.3 1 501 47 47 CYS CA C 54.199 0.3 1 502 47 47 CYS CB C 42.627 0.3 1 503 47 47 CYS N N 117.423 0.2 1 504 48 48 GLY H H 9.179 0.02 1 505 48 48 GLY HA2 H 4.623 0.02 2 506 48 48 GLY HA3 H 4.324 0.02 2 507 48 48 GLY C C 173.222 0.3 1 508 48 48 GLY CA C 46.863 0.3 1 509 48 48 GLY N N 113.477 0.2 1 510 49 49 ARG H H 9.122 0.02 1 511 49 49 ARG HA H 4.885 0.02 1 512 49 49 ARG HB2 H 1.822 0.02 2 513 49 49 ARG HB3 H 1.346 0.02 2 514 49 49 ARG HG2 H 1.724 0.02 2 515 49 49 ARG HG3 H 1.601 0.02 2 516 49 49 ARG HD2 H 3.003 0.02 2 517 49 49 ARG HD3 H 3.003 0.02 2 518 49 49 ARG C C 174.582 0.3 1 519 49 49 ARG CA C 54.256 0.3 1 520 49 49 ARG CB C 30.440 0.3 1 521 49 49 ARG CG C 25.479 0.3 1 522 49 49 ARG CD C 42.010 0.3 1 523 49 49 ARG N N 124.846 0.2 1 524 50 50 ILE H H 7.717 0.02 1 525 50 50 ILE HA H 3.931 0.02 1 526 50 50 ILE HB H 1.096 0.02 1 527 50 50 ILE HG12 H 0.317 0.02 2 528 50 50 ILE HG13 H 0.136 0.02 2 529 50 50 ILE HG2 H -0.191 0.02 1 530 50 50 ILE HD1 H 0.159 0.02 1 531 50 50 ILE C C 175.396 0.3 1 532 50 50 ILE CA C 62.264 0.3 1 533 50 50 ILE CB C 38.319 0.3 1 534 50 50 ILE CG1 C 25.383 0.3 1 535 50 50 ILE CG2 C 16.583 0.3 1 536 50 50 ILE CD1 C 14.364 0.3 1 537 50 50 ILE N N 115.179 0.2 1 538 51 51 TRP H H 7.593 0.02 1 539 51 51 TRP HA H 5.373 0.02 1 540 51 51 TRP HB2 H 3.494 0.02 2 541 51 51 TRP HB3 H 2.933 0.02 2 542 51 51 TRP HD1 H 7.232 0.02 1 543 51 51 TRP HE1 H 10.219 0.02 1 544 51 51 TRP HE3 H 7.756 0.02 1 545 51 51 TRP HZ2 H 7.513 0.02 1 546 51 51 TRP HZ3 H 7.211 0.02 1 547 51 51 TRP HH2 H 7.225 0.02 1 548 51 51 TRP CA C 53.819 0.3 1 549 51 51 TRP CB C 30.432 0.3 1 550 51 51 TRP CD1 C 128.113 0.3 1 551 51 51 TRP CE3 C 120.765 0.3 1 552 51 51 TRP CZ2 C 115.278 0.3 1 553 51 51 TRP CZ3 C 122.066 0.3 1 554 51 51 TRP CH2 C 124.386 0.3 1 555 51 51 TRP N N 120.956 0.2 1 556 51 51 TRP NE1 N 129.457 0.2 1 557 52 52 PRO HA H 4.187 0.02 1 558 52 52 PRO HB2 H 2.471 0.02 2 559 52 52 PRO HB3 H 2.134 0.02 2 560 52 52 PRO HG2 H 2.374 0.02 2 561 52 52 PRO HG3 H 2.179 0.02 2 562 52 52 PRO HD2 H 4.309 0.02 2 563 52 52 PRO HD3 H 4.271 0.02 2 564 52 52 PRO C C 178.771 0.3 1 565 52 52 PRO CA C 66.379 0.3 1 566 52 52 PRO CB C 32.088 0.3 1 567 52 52 PRO CG C 27.817 0.3 1 568 52 52 PRO CD C 51.356 0.3 1 569 53 53 LYS H H 8.716 0.02 1 570 53 53 LYS HA H 3.973 0.02 1 571 53 53 LYS HB2 H 1.529 0.02 2 572 53 53 LYS HB3 H 1.939 0.02 2 573 53 53 LYS HG2 H 1.394 0.02 2 574 53 53 LYS HG3 H 1.316 0.02 2 575 53 53 LYS HD2 H 1.643 0.02 2 576 53 53 LYS HD3 H 1.593 0.02 2 577 53 53 LYS HE2 H 3.030 0.02 2 578 53 53 LYS HE3 H 2.982 0.02 2 579 53 53 LYS C C 177.324 0.3 1 580 53 53 LYS CA C 59.885 0.3 1 581 53 53 LYS CB C 33.461 0.3 1 582 53 53 LYS CG C 24.665 0.3 1 583 53 53 LYS CD C 29.797 0.3 1 584 53 53 LYS CE C 44.767 0.3 1 585 53 53 LYS N N 117.078 0.2 1 586 54 54 ASP H H 7.118 0.02 1 587 54 54 ASP HA H 4.505 0.02 1 588 54 54 ASP HB2 H 2.724 0.02 2 589 54 54 ASP HB3 H 3.408 0.02 2 590 54 54 ASP C C 178.760 0.3 1 591 54 54 ASP CA C 56.871 0.3 1 592 54 54 ASP CB C 41.683 0.3 1 593 54 54 ASP N N 117.718 0.2 1 594 55 55 LYS H H 7.707 0.02 1 595 55 55 LYS HA H 3.979 0.02 1 596 55 55 LYS HB2 H 1.908 0.02 2 597 55 55 LYS HB3 H 1.908 0.02 2 598 55 55 LYS HG2 H 1.420 0.02 2 599 55 55 LYS HG3 H 1.331 0.02 2 600 55 55 LYS HD2 H 1.670 0.02 2 601 55 55 LYS HD3 H 1.511 0.02 2 602 55 55 LYS HE2 H 2.848 0.02 2 603 55 55 LYS HE3 H 2.848 0.02 2 604 55 55 LYS C C 179.406 0.3 1 605 55 55 LYS CA C 59.239 0.3 1 606 55 55 LYS CB C 32.767 0.3 1 607 55 55 LYS CG C 26.200 0.3 1 608 55 55 LYS CD C 29.653 0.3 1 609 55 55 LYS CE C 42.386 0.3 1 610 55 55 LYS N N 118.047 0.2 1 611 56 56 ARG H H 8.357 0.02 1 612 56 56 ARG HA H 4.118 0.02 1 613 56 56 ARG HB2 H 1.924 0.02 2 614 56 56 ARG HB3 H 1.924 0.02 2 615 56 56 ARG HG2 H 1.734 0.02 2 616 56 56 ARG HG3 H 1.638 0.02 2 617 56 56 ARG HD2 H 3.240 0.02 2 618 56 56 ARG HD3 H 3.240 0.02 2 619 56 56 ARG C C 178.202 0.3 1 620 56 56 ARG CA C 58.893 0.3 1 621 56 56 ARG CB C 30.577 0.3 1 622 56 56 ARG CG C 27.502 0.3 1 623 56 56 ARG CD C 43.452 0.3 1 624 56 56 ARG N N 119.454 0.2 1 625 57 57 GLU H H 8.115 0.02 1 626 57 57 GLU HA H 4.092 0.02 1 627 57 57 GLU HB2 H 2.073 0.02 2 628 57 57 GLU HB3 H 2.073 0.02 2 629 57 57 GLU HG2 H 2.581 0.02 2 630 57 57 GLU HG3 H 2.283 0.02 2 631 57 57 GLU CA C 57.218 0.3 1 632 57 57 GLU CB C 29.878 0.3 1 633 57 57 GLU CG C 37.207 0.3 1 634 57 57 GLU N N 116.713 0.2 1 635 58 58 LYS H H 7.752 0.02 1 636 58 58 LYS HA H 3.668 0.02 1 637 58 58 LYS HB2 H 2.199 0.02 2 638 58 58 LYS HB3 H 1.766 0.02 2 639 58 58 LYS HG2 H 1.348 0.02 2 640 58 58 LYS HG3 H 1.334 0.02 2 641 58 58 LYS HD2 H 1.665 0.02 2 642 58 58 LYS HD3 H 1.665 0.02 2 643 58 58 LYS HE2 H 3.031 0.02 2 644 58 58 LYS HE3 H 3.031 0.02 2 645 58 58 LYS C C 174.596 0.3 1 646 58 58 LYS CA C 57.062 0.3 1 647 58 58 LYS CB C 29.015 0.3 1 648 58 58 LYS CG C 24.809 0.3 1 649 58 58 LYS CD C 29.510 0.3 1 650 58 58 LYS CE C 42.375 0.3 1 651 58 58 LYS N N 115.386 0.2 1 652 59 59 VAL H H 7.468 0.02 1 653 59 59 VAL HA H 4.278 0.02 1 654 59 59 VAL HB H 1.922 0.02 1 655 59 59 VAL HG1 H 0.867 0.02 2 656 59 59 VAL HG2 H 0.853 0.02 2 657 59 59 VAL C C 173.825 0.3 1 658 59 59 VAL CA C 60.867 0.3 1 659 59 59 VAL CB C 35.120 0.3 1 660 59 59 VAL CG1 C 21.480 0.3 2 661 59 59 VAL CG2 C 20.809 0.3 2 662 59 59 VAL N N 117.088 0.2 1 663 60 60 ASP H H 7.998 0.02 1 664 60 60 ASP HA H 4.510 0.02 1 665 60 60 ASP HB2 H 2.778 0.02 2 666 60 60 ASP HB3 H 2.730 0.02 2 667 60 60 ASP C C 176.358 0.3 1 668 60 60 ASP CA C 54.875 0.3 1 669 60 60 ASP CB C 42.428 0.3 1 670 60 60 ASP N N 124.265 0.2 1 671 61 61 ARG H H 9.166 0.02 1 672 61 61 ARG HA H 5.348 0.02 1 673 61 61 ARG HB2 H 1.435 0.02 2 674 61 61 ARG HB3 H 1.620 0.02 2 675 61 61 ARG HG2 H 1.338 0.02 2 676 61 61 ARG HG3 H 1.557 0.02 2 677 61 61 ARG HD2 H 3.287 0.02 2 678 61 61 ARG HD3 H 3.235 0.02 2 679 61 61 ARG C C 177.503 0.3 1 680 61 61 ARG CA C 55.161 0.3 1 681 61 61 ARG CB C 36.924 0.3 1 682 61 61 ARG CG C 29.256 0.3 1 683 61 61 ARG CD C 43.441 0.3 1 684 61 61 ARG N N 120.787 0.2 1 685 62 62 CYS H H 8.813 0.02 1 686 62 62 CYS HA H 5.537 0.02 1 687 62 62 CYS HB2 H 3.401 0.02 2 688 62 62 CYS HB3 H 2.878 0.02 2 689 62 62 CYS C C 177.442 0.3 1 690 62 62 CYS CA C 55.070 0.3 1 691 62 62 CYS CB C 38.199 0.3 1 692 62 62 CYS N N 120.884 0.2 1 693 63 63 TYR H H 9.065 0.02 1 694 63 63 TYR HA H 4.991 0.02 1 695 63 63 TYR HB2 H 3.098 0.02 2 696 63 63 TYR HB3 H 2.842 0.02 2 697 63 63 TYR HD1 H 6.890 0.02 3 698 63 63 TYR HD2 H 6.890 0.02 3 699 63 63 TYR HE1 H 6.311 0.02 3 700 63 63 TYR HE2 H 6.311 0.02 3 701 63 63 TYR C C 173.066 0.3 1 702 63 63 TYR CA C 56.849 0.3 1 703 63 63 TYR CB C 42.027 0.3 1 704 63 63 TYR CD1 C 134.657 0.3 1 705 63 63 TYR CD2 C 134.657 0.3 1 706 63 63 TYR CE1 C 116.870 0.3 1 707 63 63 TYR CE2 C 116.870 0.3 1 708 63 63 TYR N N 122.099 0.2 1 709 64 64 ILE H H 8.471 0.02 1 710 64 64 ILE HA H 4.835 0.02 1 711 64 64 ILE HB H 1.752 0.02 1 712 64 64 ILE HG12 H 1.017 0.02 2 713 64 64 ILE HG13 H 1.591 0.02 2 714 64 64 ILE HG2 H 0.764 0.02 1 715 64 64 ILE HD1 H 0.675 0.02 1 716 64 64 ILE C C 175.853 0.3 1 717 64 64 ILE CB C 41.912 0.3 1 718 64 64 ILE CG1 C 28.636 0.3 1 719 64 64 ILE CG2 C 18.208 0.3 1 720 64 64 ILE CD1 C 13.810 0.3 1 721 64 64 ILE N N 119.909 0.2 1 722 65 65 CYS H H 8.227 0.02 1 723 65 65 CYS HA H 5.627 0.02 1 724 65 65 CYS HB2 H 3.163 0.02 2 725 65 65 CYS HB3 H 2.394 0.02 2 726 65 65 CYS C C 173.189 0.3 1 727 65 65 CYS CA C 55.479 0.3 1 728 65 65 CYS CB C 49.868 0.3 1 729 65 65 CYS N N 121.445 0.2 1 730 66 66 ASN H H 8.851 0.02 1 731 66 66 ASN HA H 4.867 0.02 1 732 66 66 ASN HB2 H 3.572 0.02 2 733 66 66 ASN HB3 H 2.887 0.02 2 734 66 66 ASN HD21 H 7.906 0.02 2 735 66 66 ASN HD22 H 6.965 0.02 2 736 66 66 ASN C C 176.131 0.3 1 737 66 66 ASN CA C 52.671 0.3 1 738 66 66 ASN CB C 37.047 0.3 1 739 66 66 ASN N N 116.965 0.2 1 740 66 66 ASN ND2 N 110.308 0.2 1 741 67 67 ASN H H 8.034 0.02 1 742 67 67 ASN HA H 4.628 0.02 1 743 67 67 ASN HB2 H 2.784 0.02 2 744 67 67 ASN HB3 H 2.739 0.02 2 745 67 67 ASN HD21 H 7.618 0.02 2 746 67 67 ASN HD22 H 6.749 0.02 2 747 67 67 ASN C C 177.594 0.3 1 748 67 67 ASN CA C 56.696 0.3 1 749 67 67 ASN CB C 37.563 0.3 1 750 67 67 ASN N N 120.024 0.2 1 751 67 67 ASN ND2 N 110.825 0.2 1 752 68 68 GLU H H 9.147 0.02 1 753 68 68 GLU HA H 4.133 0.02 1 754 68 68 GLU HB2 H 2.120 0.02 2 755 68 68 GLU HB3 H 2.005 0.02 2 756 68 68 GLU HG2 H 2.473 0.02 2 757 68 68 GLU HG3 H 2.331 0.02 2 758 68 68 GLU C C 175.401 0.3 1 759 68 68 GLU CA C 57.911 0.3 1 760 68 68 GLU CB C 29.601 0.3 1 761 68 68 GLU CG C 37.317 0.3 1 762 68 68 GLU N N 116.745 0.2 1 763 69 69 LYS H H 8.460 0.02 1 764 69 69 LYS HA H 3.672 0.02 1 765 69 69 LYS HB2 H 2.104 0.02 2 766 69 69 LYS HB3 H 2.078 0.02 2 767 69 69 LYS HG2 H 1.686 0.02 2 768 69 69 LYS HG3 H 1.575 0.02 2 769 69 69 LYS HD2 H 1.882 0.02 2 770 69 69 LYS HD3 H 1.754 0.02 2 771 69 69 LYS HE2 H 2.969 0.02 2 772 69 69 LYS HE3 H 2.969 0.02 2 773 69 69 LYS C C 175.378 0.3 1 774 69 69 LYS CA C 58.499 0.3 1 775 69 69 LYS CB C 28.959 0.3 1 776 69 69 LYS CG C 25.615 0.3 1 777 69 69 LYS CD C 29.805 0.3 1 778 69 69 LYS CE C 42.029 0.3 1 779 69 69 LYS N N 116.160 0.2 1 780 70 70 THR H H 8.603 0.02 1 781 70 70 THR HA H 4.359 0.02 1 782 70 70 THR HB H 4.412 0.02 1 783 70 70 THR HG2 H 1.180 0.02 1 784 70 70 THR C C 175.227 0.3 1 785 70 70 THR CA C 61.566 0.3 1 786 70 70 THR CB C 70.002 0.3 1 787 70 70 THR CG2 C 22.659 0.3 1 788 70 70 THR N N 108.541 0.2 1 789 71 71 LEU H H 7.928 0.02 1 790 71 71 LEU HA H 4.709 0.02 1 791 71 71 LEU HB2 H 1.562 0.02 2 792 71 71 LEU HB3 H 1.379 0.02 2 793 71 71 LEU HG H 1.442 0.02 1 794 71 71 LEU HD1 H 0.853 0.02 2 795 71 71 LEU HD2 H 0.974 0.02 2 796 71 71 LEU C C 174.270 0.3 1 797 71 71 LEU CA C 55.425 0.3 1 798 71 71 LEU CB C 44.679 0.3 1 799 71 71 LEU CG C 27.435 0.3 1 800 71 71 LEU CD1 C 26.169 0.3 2 801 71 71 LEU CD2 C 23.939 0.3 2 802 71 71 LEU N N 125.002 0.2 1 803 72 72 CYS H H 8.595 0.02 1 804 72 72 CYS HA H 5.864 0.02 1 805 72 72 CYS HB2 H 2.995 0.02 2 806 72 72 CYS HB3 H 2.959 0.02 2 807 72 72 CYS C C 174.001 0.3 1 808 72 72 CYS CA C 55.301 0.3 1 809 72 72 CYS CB C 51.331 0.3 1 810 72 72 CYS N N 122.098 0.2 1 811 73 73 THR H H 8.975 0.02 1 812 73 73 THR HA H 4.224 0.02 1 813 73 73 THR HB H 4.393 0.02 1 814 73 73 THR HG2 H 1.570 0.02 1 815 73 73 THR C C 173.785 0.3 1 816 73 73 THR CA C 63.047 0.3 1 817 73 73 THR CB C 70.775 0.3 1 818 73 73 THR CG2 C 23.753 0.3 1 819 73 73 THR N N 113.928 0.2 1 820 74 74 SER H H 8.285 0.02 1 821 74 74 SER HA H 4.353 0.02 1 822 74 74 SER HB2 H 3.919 0.02 2 823 74 74 SER HB3 H 3.878 0.02 2 824 74 74 SER C C 175.264 0.3 1 825 74 74 SER CA C 58.287 0.3 1 826 74 74 SER CB C 64.606 0.3 1 827 74 74 SER N N 116.660 0.2 1 828 75 75 VAL H H 7.632 0.02 1 829 75 75 VAL HA H 3.700 0.02 1 830 75 75 VAL HB H 1.070 0.02 1 831 75 75 VAL HG1 H 0.809 0.02 2 832 75 75 VAL HG2 H 0.558 0.02 2 833 75 75 VAL C C 174.200 0.3 1 834 75 75 VAL CA C 62.391 0.3 1 835 75 75 VAL CB C 32.342 0.3 1 836 75 75 VAL CG1 C 22.094 0.3 2 837 75 75 VAL CG2 C 19.946 0.3 2 838 75 75 VAL N N 121.894 0.2 1 839 76 76 MET H H 7.504 0.02 1 840 76 76 MET HA H 4.159 0.02 1 841 76 76 MET HB2 H 1.943 0.02 2 842 76 76 MET HB3 H 1.882 0.02 2 843 76 76 MET HG2 H 2.408 0.02 2 844 76 76 MET HG3 H 2.408 0.02 2 845 76 76 MET HE H 2.032 0.02 1 846 76 76 MET CA C 56.886 0.3 1 847 76 76 MET CB C 34.440 0.3 1 848 76 76 MET CG C 32.172 0.3 1 849 76 76 MET CE C 17.116 0.3 1 850 76 76 MET N N 125.876 0.2 1 stop_ save_