data_30777 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a reconstructed XCL1 ancestor ; _BMRB_accession_number 30777 _BMRB_flat_file_name bmr30777.str _Entry_type original _Submission_date 2020-07-20 _Accession_date 2020-07-20 _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 Tyler R. C. . 2 Peterson F. C. . 3 Volkman B. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 356 "13C chemical shifts" 289 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-26 original BMRB . stop_ _Original_release_date 2020-07-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Evolution of fold-switching in the metamorphic protein XCL1 ; _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 Dishman A. F. . 2 Tyler R. C. . 3 Fox J. C. . 4 Kleist A. B. . 5 Prehoda K. E. . 6 Babu M. M. . 7 Peterson F. C. . 8 Volkman B. F. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'XCL1 ancestor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7483.078 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; ARKSCCLKYTKRPLPLKRIK SYTIQSNEACNIKAIIFTTK KGRKICANPNEKWVQKAMKH LDKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 LYS 4 SER 5 CYS 6 CYS 7 LEU 8 LYS 9 TYR 10 THR 11 LYS 12 ARG 13 PRO 14 LEU 15 PRO 16 LEU 17 LYS 18 ARG 19 ILE 20 LYS 21 SER 22 TYR 23 THR 24 ILE 25 GLN 26 SER 27 ASN 28 GLU 29 ALA 30 CYS 31 ASN 32 ILE 33 LYS 34 ALA 35 ILE 36 ILE 37 PHE 38 THR 39 THR 40 LYS 41 LYS 42 GLY 43 ARG 44 LYS 45 ILE 46 CYS 47 ALA 48 ASN 49 PRO 50 ASN 51 GLU 52 LYS 53 TRP 54 VAL 55 GLN 56 LYS 57 ALA 58 MET 59 LYS 60 HIS 61 LEU 62 ASP 63 LYS 64 LYS 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 $entity_1 . 32644 . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) plasmid pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-99% 15N] Anc.0, 20 mM sodium phosphate, 0.02 % sodium azide, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name GARANT _Version . loop_ _Vendor _Address _Electronic_address 'Bartels, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE DRX' _Field_strength 600.13 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 29 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _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 2 2 ARG HA H 4.327 0.02 . 2 2 2 ARG HB3 H 1.814 0.02 . 3 2 2 ARG HG3 H 1.614 0.02 . 4 2 2 ARG C C 176.544 0.1 . 5 2 2 ARG CA C 56.681 0.1 . 6 2 2 ARG CB C 30.922 0.1 . 7 2 2 ARG CG C 27.335 0.1 . 8 3 3 LYS H H 8.602 0.02 . 9 3 3 LYS HA H 4.291 0.02 . 10 3 3 LYS HB3 H 1.768 0.02 . 11 3 3 LYS HG3 H 1.413 0.02 . 12 3 3 LYS C C 176.562 0.1 . 13 3 3 LYS CA C 56.724 0.1 . 14 3 3 LYS CB C 33.305 0.1 . 15 3 3 LYS CG C 25.022 0.1 . 16 3 3 LYS N N 123.827 0.1 . 17 4 4 SER H H 8.391 0.02 . 18 4 4 SER HA H 4.446 0.02 . 19 4 4 SER HB3 H 3.791 0.02 . 20 4 4 SER C C 174.580 0.1 . 21 4 4 SER CA C 58.174 0.1 . 22 4 4 SER CB C 63.894 0.1 . 23 4 4 SER N N 117.125 0.1 . 24 5 5 CYS H H 8.256 0.02 . 25 5 5 CYS HA H 4.517 0.02 . 26 5 5 CYS HB2 H 2.883 0.02 . 27 5 5 CYS HB3 H 2.712 0.02 . 28 5 5 CYS C C 175.259 0.1 . 29 5 5 CYS CA C 55.572 0.1 . 30 5 5 CYS CB C 41.948 0.1 . 31 5 5 CYS N N 121.122 0.1 . 32 6 6 CYS H H 10.179 0.02 . 33 6 6 CYS HA H 4.589 0.02 . 34 6 6 CYS HB2 H 2.775 0.02 . 35 6 6 CYS HB3 H 3.000 0.02 . 36 6 6 CYS C C 175.278 0.1 . 37 6 6 CYS CA C 56.766 0.1 . 38 6 6 CYS CB C 41.462 0.1 . 39 6 6 CYS N N 123.363 0.1 . 40 7 7 LEU H H 9.088 0.02 . 41 7 7 LEU HA H 4.327 0.02 . 42 7 7 LEU HB3 H 1.553 0.02 . 43 7 7 LEU HD1 H 0.767 0.02 . 44 7 7 LEU HD2 H 0.876 0.02 . 45 7 7 LEU C C 175.865 0.1 . 46 7 7 LEU CA C 55.294 0.1 . 47 7 7 LEU CB C 44.181 0.1 . 48 7 7 LEU CD1 C 23.286 0.1 . 49 7 7 LEU CD2 C 25.253 0.1 . 50 7 7 LEU N N 123.780 0.1 . 51 8 8 LYS H H 7.384 0.02 . 52 8 8 LYS HA H 4.136 0.02 . 53 8 8 LYS HB2 H 1.742 0.02 . 54 8 8 LYS HB3 H 1.629 0.02 . 55 8 8 LYS HG3 H 1.244 0.02 . 56 8 8 LYS HD3 H 1.626 0.02 . 57 8 8 LYS HE3 H 2.947 0.02 . 58 8 8 LYS C C 174.488 0.1 . 59 8 8 LYS CA C 54.486 0.1 . 60 8 8 LYS CB C 35.396 0.1 . 61 8 8 LYS CG C 23.980 0.1 . 62 8 8 LYS CD C 29.765 0.1 . 63 8 8 LYS CE C 42.259 0.1 . 64 8 8 LYS N N 117.453 0.1 . 65 9 9 TYR H H 8.342 0.02 . 66 9 9 TYR HA H 4.796 0.02 . 67 9 9 TYR HB2 H 2.880 0.02 . 68 9 9 TYR HB3 H 3.351 0.02 . 69 9 9 TYR HD1 H 6.929 0.02 . 70 9 9 TYR HE1 H 6.879 0.02 . 71 9 9 TYR C C 177.352 0.1 . 72 9 9 TYR CA C 54.982 0.1 . 73 9 9 TYR CB C 40.297 0.1 . 74 9 9 TYR CD1 C 132.514 0.1 . 75 9 9 TYR CE1 C 118.171 0.1 . 76 9 9 TYR N N 121.377 0.1 . 77 10 10 THR H H 9.081 0.02 . 78 10 10 THR HA H 4.534 0.02 . 79 10 10 THR HB H 4.524 0.02 . 80 10 10 THR HG2 H 1.516 0.02 . 81 10 10 THR C C 174.635 0.1 . 82 10 10 THR CA C 62.782 0.1 . 83 10 10 THR CB C 69.370 0.1 . 84 10 10 THR CG2 C 20.512 0.1 . 85 10 10 THR N N 117.002 0.1 . 86 11 11 LYS H H 8.889 0.02 . 87 11 11 LYS HA H 4.598 0.02 . 88 11 11 LYS HB2 H 2.077 0.02 . 89 11 11 LYS HB3 H 1.802 0.02 . 90 11 11 LYS HG2 H 1.625 0.02 . 91 11 11 LYS HG3 H 1.560 0.02 . 92 11 11 LYS HD3 H 1.784 0.02 . 93 11 11 LYS HE3 H 3.077 0.02 . 94 11 11 LYS C C 176.360 0.1 . 95 11 11 LYS CA C 57.108 0.1 . 96 11 11 LYS CB C 33.694 0.1 . 97 11 11 LYS CG C 25.366 0.1 . 98 11 11 LYS CD C 29.533 0.1 . 99 11 11 LYS CE C 42.375 0.1 . 100 11 11 LYS N N 126.243 0.1 . 101 12 12 ARG H H 7.870 0.02 . 102 12 12 ARG HA H 4.720 0.02 . 103 12 12 ARG HB2 H 1.605 0.02 . 104 12 12 ARG HB3 H 1.656 0.02 . 105 12 12 ARG HG3 H 1.509 0.02 . 106 12 12 ARG HD3 H 3.130 0.02 . 107 12 12 ARG C C 172.488 0.1 . 108 12 12 ARG CA C 53.192 0.1 . 109 12 12 ARG CB C 31.837 0.1 . 110 12 12 ARG CG C 26.984 0.1 . 111 12 12 ARG CD C 43.485 0.1 . 112 12 12 ARG N N 120.846 0.1 . 113 13 13 PRO HA H 2.075 0.02 . 114 13 13 PRO HB2 H 0.593 0.02 . 115 13 13 PRO HB3 H 0.873 0.02 . 116 13 13 PRO HG2 H 1.569 0.02 . 117 13 13 PRO HG3 H 1.163 0.02 . 118 13 13 PRO HD2 H 3.249 0.02 . 119 13 13 PRO HD3 H 3.600 0.02 . 120 13 13 PRO CA C 61.928 0.1 . 121 13 13 PRO CB C 31.514 0.1 . 122 13 13 PRO CG C 27.307 0.1 . 123 13 13 PRO CD C 50.604 0.1 . 124 14 14 LEU HA H 4.440 0.02 . 125 14 14 LEU HB2 H 1.261 0.02 . 126 14 14 LEU HB3 H 1.171 0.02 . 127 14 14 LEU HD1 H 0.784 0.02 . 128 14 14 LEU HD2 H 0.743 0.02 . 129 14 14 LEU CA C 51.251 0.1 . 130 14 14 LEU CB C 44.132 0.1 . 131 14 14 LEU CD1 C 25.366 0.1 . 132 14 14 LEU CD2 C 25.042 0.1 . 133 15 15 PRO HA H 4.220 0.02 . 134 15 15 PRO HB2 H 1.661 0.02 . 135 15 15 PRO HB3 H 2.277 0.02 . 136 15 15 PRO HG3 H 1.912 0.02 . 137 15 15 PRO HD2 H 3.775 0.02 . 138 15 15 PRO HD3 H 3.278 0.02 . 139 15 15 PRO C C 177.719 0.1 . 140 15 15 PRO CA C 62.441 0.1 . 141 15 15 PRO CB C 32.237 0.1 . 142 15 15 PRO CG C 27.567 0.1 . 143 15 15 PRO CD C 51.167 0.1 . 144 16 16 LEU H H 8.265 0.02 . 145 16 16 LEU HA H 3.708 0.02 . 146 16 16 LEU HB2 H 1.498 0.02 . 147 16 16 LEU HB3 H 1.289 0.02 . 148 16 16 LEU HG H 1.483 0.02 . 149 16 16 LEU HD1 H 0.689 0.02 . 150 16 16 LEU HD2 H 0.578 0.02 . 151 16 16 LEU C C 179.756 0.1 . 152 16 16 LEU CA C 58.574 0.1 . 153 16 16 LEU CB C 41.948 0.1 . 154 16 16 LEU CG C 26.984 0.1 . 155 16 16 LEU CD1 C 24.072 0.1 . 156 16 16 LEU CD2 C 24.072 0.1 . 157 16 16 LEU N N 125.319 0.1 . 158 17 17 LYS H H 8.401 0.02 . 159 17 17 LYS HA H 4.158 0.02 . 160 17 17 LYS HB3 H 1.815 0.02 . 161 17 17 LYS HG3 H 1.288 0.02 . 162 17 17 LYS HD3 H 1.646 0.02 . 163 17 17 LYS HE3 H 2.888 0.02 . 164 17 17 LYS C C 177.370 0.1 . 165 17 17 LYS CA C 58.262 0.1 . 166 17 17 LYS CB C 32.140 0.1 . 167 17 17 LYS CG C 25.022 0.1 . 168 17 17 LYS CD C 29.302 0.1 . 169 17 17 LYS CE C 42.143 0.1 . 170 17 17 LYS N N 114.267 0.1 . 171 18 18 ARG H H 7.794 0.02 . 172 18 18 ARG HA H 4.383 0.02 . 173 18 18 ARG HB2 H 2.190 0.02 . 174 18 18 ARG HB3 H 1.708 0.02 . 175 18 18 ARG HG3 H 1.643 0.02 . 176 18 18 ARG HD2 H 3.169 0.02 . 177 18 18 ARG HD3 H 3.089 0.02 . 178 18 18 ARG C C 176.324 0.1 . 179 18 18 ARG CA C 56.084 0.1 . 180 18 18 ARG CB C 31.169 0.1 . 181 18 18 ARG CG C 27.954 0.1 . 182 18 18 ARG CD C 43.162 0.1 . 183 18 18 ARG N N 115.786 0.1 . 184 19 19 ILE H H 7.779 0.02 . 185 19 19 ILE HA H 3.815 0.02 . 186 19 19 ILE HB H 1.864 0.02 . 187 19 19 ILE HG12 H 1.780 0.02 . 188 19 19 ILE HG13 H 0.349 0.02 . 189 19 19 ILE HG2 H 0.965 0.02 . 190 19 19 ILE HD1 H 0.244 0.02 . 191 19 19 ILE C C 174.158 0.1 . 192 19 19 ILE CA C 63.892 0.1 . 193 19 19 ILE CB C 39.909 0.1 . 194 19 19 ILE CG1 C 27.631 0.1 . 195 19 19 ILE CG2 C 21.204 0.1 . 196 19 19 ILE CD1 C 13.070 0.1 . 197 19 19 ILE N N 119.914 0.1 . 198 20 20 LYS H H 9.343 0.02 . 199 20 20 LYS HA H 4.477 0.02 . 200 20 20 LYS HB2 H 1.351 0.02 . 201 20 20 LYS HB3 H 1.693 0.02 . 202 20 20 LYS HG3 H 1.376 0.02 . 203 20 20 LYS HD2 H 1.616 0.02 . 204 20 20 LYS HD3 H 1.722 0.02 . 205 20 20 LYS HE3 H 2.982 0.02 . 206 20 20 LYS C C 175.663 0.1 . 207 20 20 LYS CA C 57.325 0.1 . 208 20 20 LYS CB C 36.121 0.1 . 209 20 20 LYS CG C 25.042 0.1 . 210 20 20 LYS CD C 29.896 0.1 . 211 20 20 LYS CE C 42.143 0.1 . 212 20 20 LYS N N 126.224 0.1 . 213 21 21 SER H H 8.081 0.02 . 214 21 21 SER HA H 4.827 0.02 . 215 21 21 SER HB2 H 4.003 0.02 . 216 21 21 SER HB3 H 3.909 0.02 . 217 21 21 SER C C 172.414 0.1 . 218 21 21 SER CA C 58.314 0.1 . 219 21 21 SER CB C 65.164 0.1 . 220 21 21 SER N N 110.493 0.1 . 221 22 22 TYR H H 8.789 0.02 . 222 22 22 TYR HA H 5.862 0.02 . 223 22 22 TYR HB2 H 2.786 0.02 . 224 22 22 TYR HB3 H 2.448 0.02 . 225 22 22 TYR HD1 H 6.743 0.02 . 226 22 22 TYR HE1 H 6.763 0.02 . 227 22 22 TYR C C 173.277 0.1 . 228 22 22 TYR CA C 56.804 0.1 . 229 22 22 TYR CB C 43.696 0.1 . 230 22 22 TYR CD1 C 132.616 0.1 . 231 22 22 TYR CE1 C 118.716 0.1 . 232 22 22 TYR N N 116.962 0.1 . 233 23 23 THR H H 8.621 0.02 . 234 23 23 THR HA H 4.358 0.02 . 235 23 23 THR HB H 4.029 0.02 . 236 23 23 THR HG2 H 1.119 0.02 . 237 23 23 THR C C 172.525 0.1 . 238 23 23 THR CA C 60.606 0.1 . 239 23 23 THR CB C 72.051 0.1 . 240 23 23 THR CG2 C 21.320 0.1 . 241 23 23 THR N N 113.801 0.1 . 242 24 24 ILE H H 8.606 0.02 . 243 24 24 ILE HA H 4.422 0.02 . 244 24 24 ILE HB H 1.790 0.02 . 245 24 24 ILE HG12 H 1.691 0.02 . 246 24 24 ILE HG13 H 1.020 0.02 . 247 24 24 ILE HG2 H 0.796 0.02 . 248 24 24 ILE HD1 H 0.961 0.02 . 249 24 24 ILE C C 175.920 0.1 . 250 24 24 ILE CA C 61.972 0.1 . 251 24 24 ILE CB C 40.200 0.1 . 252 24 24 ILE CG1 C 28.278 0.1 . 253 24 24 ILE CG2 C 17.277 0.1 . 254 24 24 ILE CD1 C 13.569 0.1 . 255 24 24 ILE N N 122.675 0.1 . 256 25 25 GLN H H 9.129 0.02 . 257 25 25 GLN HA H 4.648 0.02 . 258 25 25 GLN HB2 H 2.057 0.02 . 259 25 25 GLN HG3 H 2.331 0.02 . 260 25 25 GLN HE21 H 8.109 0.02 . 261 25 25 GLN HE22 H 7.301 0.02 . 262 25 25 GLN C C 174.360 0.1 . 263 25 25 GLN CA C 54.932 0.1 . 264 25 25 GLN CB C 31.169 0.1 . 265 25 25 GLN CG C 35.665 0.1 . 266 25 25 GLN N N 129.795 0.1 . 267 25 25 GLN NE2 N 114.247 0.1 . 268 26 26 SER H H 8.859 0.02 . 269 26 26 SER HA H 4.624 0.02 . 270 26 26 SER HB2 H 4.136 0.02 . 271 26 26 SER HB3 H 3.894 0.02 . 272 26 26 SER C C 174.268 0.1 . 273 26 26 SER CA C 57.169 0.1 . 274 26 26 SER CB C 64.671 0.1 . 275 26 26 SER N N 123.128 0.1 . 276 27 27 ASN H H 8.533 0.02 . 277 27 27 ASN HA H 4.827 0.02 . 278 27 27 ASN HB2 H 2.946 0.02 . 279 27 27 ASN HB3 H 2.510 0.02 . 280 27 27 ASN HD21 H 7.618 0.02 . 281 27 27 ASN HD22 H 6.809 0.02 . 282 27 27 ASN C C 175.938 0.1 . 283 27 27 ASN CA C 53.472 0.1 . 284 27 27 ASN CB C 38.452 0.1 . 285 27 27 ASN N N 119.573 0.1 . 286 27 27 ASN ND2 N 111.678 0.1 . 287 28 28 GLU H H 8.386 0.02 . 288 28 28 GLU HA H 4.101 0.02 . 289 28 28 GLU HB3 H 1.974 0.02 . 290 28 28 GLU HG3 H 2.245 0.02 . 291 28 28 GLU C C 177.186 0.1 . 292 28 28 GLU CA C 58.985 0.1 . 293 28 28 GLU CB C 29.810 0.1 . 294 28 28 GLU CG C 36.706 0.1 . 295 28 28 GLU N N 119.899 0.1 . 296 29 29 ALA H H 8.014 0.02 . 297 29 29 ALA HA H 4.362 0.02 . 298 29 29 ALA HB H 1.375 0.02 . 299 29 29 ALA C C 177.792 0.1 . 300 29 29 ALA CA C 52.969 0.1 . 301 29 29 ALA CB C 20.390 0.1 . 302 29 29 ALA N N 120.055 0.1 . 303 30 30 CYS H H 7.478 0.02 . 304 30 30 CYS HA H 4.981 0.02 . 305 30 30 CYS HB2 H 3.434 0.02 . 306 30 30 CYS HB3 H 2.803 0.02 . 307 30 30 CYS C C 174.305 0.1 . 308 30 30 CYS CA C 52.743 0.1 . 309 30 30 CYS CB C 42.142 0.1 . 310 30 30 CYS N N 114.946 0.1 . 311 31 31 ASN H H 8.364 0.02 . 312 31 31 ASN HA H 4.422 0.02 . 313 31 31 ASN HB3 H 2.803 0.02 . 314 31 31 ASN HD21 H 6.904 0.02 . 315 31 31 ASN HD22 H 7.586 0.02 . 316 31 31 ASN C C 175.259 0.1 . 317 31 31 ASN CA C 56.231 0.1 . 318 31 31 ASN CB C 39.035 0.1 . 319 31 31 ASN N N 117.691 0.1 . 320 31 31 ASN ND2 N 112.706 0.1 . 321 32 32 ILE H H 7.449 0.02 . 322 32 32 ILE HA H 4.617 0.02 . 323 32 32 ILE HB H 1.887 0.02 . 324 32 32 ILE HG12 H 0.958 0.02 . 325 32 32 ILE HG13 H 0.958 0.02 . 326 32 32 ILE HG2 H 0.719 0.02 . 327 32 32 ILE HD1 H 0.238 0.02 . 328 32 32 ILE C C 175.259 0.1 . 329 32 32 ILE CA C 59.198 0.1 . 330 32 32 ILE CB C 41.365 0.1 . 331 32 32 ILE CG1 C 25.716 0.1 . 332 32 32 ILE CG2 C 17.271 0.1 . 333 32 32 ILE CD1 C 13.070 0.1 . 334 32 32 ILE N N 111.491 0.1 . 335 33 33 LYS H H 8.694 0.02 . 336 33 33 LYS HA H 4.711 0.02 . 337 33 33 LYS HB3 H 1.776 0.02 . 338 33 33 LYS HG2 H 1.579 0.02 . 339 33 33 LYS HG3 H 1.258 0.02 . 340 33 33 LYS HD3 H 1.578 0.02 . 341 33 33 LYS HE3 H 2.812 0.02 . 342 33 33 LYS C C 176.214 0.1 . 343 33 33 LYS CA C 55.401 0.1 . 344 33 33 LYS CB C 33.985 0.1 . 345 33 33 LYS CG C 26.013 0.1 . 346 33 33 LYS CD C 29.880 0.1 . 347 33 33 LYS CE C 42.259 0.1 . 348 33 33 LYS N N 123.961 0.1 . 349 34 34 ALA H H 9.020 0.02 . 350 34 34 ALA HA H 4.827 0.02 . 351 34 34 ALA HB H 1.395 0.02 . 352 34 34 ALA C C 174.048 0.1 . 353 34 34 ALA CA C 52.030 0.1 . 354 34 34 ALA CB C 23.789 0.1 . 355 34 34 ALA N N 123.580 0.1 . 356 35 35 ILE H H 8.678 0.02 . 357 35 35 ILE HA H 4.433 0.02 . 358 35 35 ILE HB H 1.304 0.02 . 359 35 35 ILE HG12 H 1.044 0.02 . 360 35 35 ILE HG13 H 1.044 0.02 . 361 35 35 ILE HG2 H -0.177 0.02 . 362 35 35 ILE HD1 H 0.591 0.02 . 363 35 35 ILE C C 174.488 0.1 . 364 35 35 ILE CA C 58.174 0.1 . 365 35 35 ILE CB C 36.801 0.1 . 366 35 35 ILE CG1 C 26.988 0.1 . 367 35 35 ILE CG2 C 17.155 0.1 . 368 35 35 ILE CD1 C 10.158 0.1 . 369 35 35 ILE N N 121.534 0.1 . 370 36 36 ILE H H 8.859 0.02 . 371 36 36 ILE HA H 4.910 0.02 . 372 36 36 ILE HB H 1.883 0.02 . 373 36 36 ILE HG12 H 1.104 0.02 . 374 36 36 ILE HG13 H 1.397 0.02 . 375 36 36 ILE HG2 H 0.700 0.02 . 376 36 36 ILE HD1 H 0.832 0.02 . 377 36 36 ILE C C 178.288 0.1 . 378 36 36 ILE CA C 59.710 0.1 . 379 36 36 ILE CB C 37.675 0.1 . 380 36 36 ILE CG1 C 28.278 0.1 . 381 36 36 ILE CG2 C 18.196 0.1 . 382 36 36 ILE CD1 C 14.041 0.1 . 383 36 36 ILE N N 126.369 0.1 . 384 37 37 PHE H H 9.535 0.02 . 385 37 37 PHE HA H 5.446 0.02 . 386 37 37 PHE HB2 H 2.998 0.02 . 387 37 37 PHE HB3 H 2.828 0.02 . 388 37 37 PHE HD1 H 7.226 0.02 . 389 37 37 PHE HE1 H 6.713 0.02 . 390 37 37 PHE HZ H 7.050 0.02 . 391 37 37 PHE C C 175.975 0.1 . 392 37 37 PHE CA C 58.002 0.1 . 393 37 37 PHE CB C 41.851 0.1 . 394 37 37 PHE CD1 C 131.897 0.1 . 395 37 37 PHE CE1 C 131.036 0.1 . 396 37 37 PHE CZ C 129.963 0.1 . 397 37 37 PHE N N 128.683 0.1 . 398 38 38 THR H H 8.914 0.02 . 399 38 38 THR HA H 5.414 0.02 . 400 38 38 THR HB H 4.075 0.02 . 401 38 38 THR HG2 H 1.248 0.02 . 402 38 38 THR C C 176.085 0.1 . 403 38 38 THR CA C 62.185 0.1 . 404 38 38 THR CB C 69.817 0.1 . 405 38 38 THR CG2 C 21.435 0.1 . 406 38 38 THR N N 118.259 0.1 . 407 39 39 THR H H 9.624 0.02 . 408 39 39 THR HA H 5.093 0.02 . 409 39 39 THR HB H 5.023 0.02 . 410 39 39 THR HG2 H 1.224 0.02 . 411 39 39 THR C C 177.040 0.1 . 412 39 39 THR CA C 61.076 0.1 . 413 39 39 THR CB C 71.635 0.1 . 414 39 39 THR CG2 C 22.245 0.1 . 415 39 39 THR N N 118.835 0.1 . 416 40 40 LYS H H 8.649 0.02 . 417 40 40 LYS HA H 3.953 0.02 . 418 40 40 LYS HB2 H 2.022 0.02 . 419 40 40 LYS HB3 H 1.813 0.02 . 420 40 40 LYS HG3 H 1.299 0.02 . 421 40 40 LYS HD2 H 1.709 0.02 . 422 40 40 LYS HE2 H 2.951 0.02 . 423 40 40 LYS HE3 H 2.837 0.02 . 424 40 40 LYS C C 177.640 0.1 . 425 40 40 LYS CA C 60.310 0.1 . 426 40 40 LYS CB C 32.484 0.1 . 427 40 40 LYS CG C 27.307 0.1 . 428 40 40 LYS CD C 29.572 0.1 . 429 40 40 LYS CE C 42.515 0.1 . 430 40 40 LYS N N 120.773 0.1 . 431 41 41 LYS HA H 4.422 0.02 . 432 41 41 LYS HB2 H 1.708 0.02 . 433 41 41 LYS HB3 H 2.053 0.02 . 434 41 41 LYS HG2 H 1.559 0.02 . 435 41 41 LYS HG3 H 1.413 0.02 . 436 41 41 LYS HD3 H 1.697 0.02 . 437 41 41 LYS HE3 H 2.973 0.02 . 438 41 41 LYS C C 176.929 0.1 . 439 41 41 LYS CA C 56.388 0.1 . 440 41 41 LYS CB C 32.626 0.1 . 441 41 41 LYS CG C 25.690 0.1 . 442 41 41 LYS CD C 29.533 0.1 . 443 41 41 LYS CE C 42.490 0.1 . 444 42 42 GLY H H 8.017 0.02 . 445 42 42 GLY HA2 H 4.231 0.02 . 446 42 42 GLY HA3 H 3.548 0.02 . 447 42 42 GLY C C 174.617 0.1 . 448 42 42 GLY CA C 45.801 0.1 . 449 42 42 GLY N N 108.133 0.1 . 450 43 43 ARG H H 7.519 0.02 . 451 43 43 ARG HA H 4.422 0.02 . 452 43 43 ARG HB3 H 1.815 0.02 . 453 43 43 ARG HG3 H 1.528 0.02 . 454 43 43 ARG HD3 H 3.171 0.02 . 455 43 43 ARG C C 175.406 0.1 . 456 43 43 ARG CA C 55.913 0.1 . 457 43 43 ARG CB C 31.460 0.1 . 458 43 43 ARG CG C 27.914 0.1 . 459 43 43 ARG CD C 43.647 0.1 . 460 43 43 ARG N N 120.566 0.1 . 461 44 44 LYS H H 8.553 0.02 . 462 44 44 LYS HA H 5.423 0.02 . 463 44 44 LYS HB2 H 1.476 0.02 . 464 44 44 LYS HB3 H 1.802 0.02 . 465 44 44 LYS HG2 H 1.471 0.02 . 466 44 44 LYS HG3 H 1.374 0.02 . 467 44 44 LYS HD2 H 1.632 0.02 . 468 44 44 LYS HD3 H 1.539 0.02 . 469 44 44 LYS HE3 H 2.923 0.02 . 470 44 44 LYS C C 176.691 0.1 . 471 44 44 LYS CA C 55.273 0.1 . 472 44 44 LYS CB C 33.888 0.1 . 473 44 44 LYS CG C 25.366 0.1 . 474 44 44 LYS CD C 29.572 0.1 . 475 44 44 LYS CE C 42.606 0.1 . 476 44 44 LYS N N 121.987 0.1 . 477 45 45 ILE H H 9.449 0.02 . 478 45 45 ILE HA H 4.526 0.02 . 479 45 45 ILE HB H 2.025 0.02 . 480 45 45 ILE HG12 H 1.412 0.02 . 481 45 45 ILE HG13 H 1.468 0.02 . 482 45 45 ILE HG2 H 1.197 0.02 . 483 45 45 ILE HD1 H 0.876 0.02 . 484 45 45 ILE C C 174.599 0.1 . 485 45 45 ILE CA C 59.284 0.1 . 486 45 45 ILE CB C 41.220 0.1 . 487 45 45 ILE CG1 C 27.631 0.1 . 488 45 45 ILE CG2 C 18.247 0.1 . 489 45 45 ILE CD1 C 12.065 0.1 . 490 45 45 ILE N N 125.544 0.1 . 491 46 46 CYS H H 9.145 0.02 . 492 46 46 CYS HA H 4.969 0.02 . 493 46 46 CYS HB2 H 3.184 0.02 . 494 46 46 CYS HB3 H 3.470 0.02 . 495 46 46 CYS C C 173.589 0.1 . 496 46 46 CYS CA C 55.785 0.1 . 497 46 46 CYS CB C 43.501 0.1 . 498 46 46 CYS N N 127.546 0.1 . 499 47 47 ALA H H 10.038 0.02 . 500 47 47 ALA HA H 5.050 0.02 . 501 47 47 ALA HB H 1.387 0.02 . 502 47 47 ALA C C 174.672 0.1 . 503 47 47 ALA CA C 51.092 0.1 . 504 47 47 ALA CB C 25.148 0.1 . 505 47 47 ALA N N 129.160 0.1 . 506 48 48 ASN H H 8.541 0.02 . 507 48 48 ASN HA H 3.157 0.02 . 508 48 48 ASN HB2 H 2.697 0.02 . 509 48 48 ASN HB3 H 1.809 0.02 . 510 48 48 ASN HD21 H 7.549 0.02 . 511 48 48 ASN HD22 H 7.261 0.02 . 512 48 48 ASN C C 173.919 0.1 . 513 48 48 ASN CA C 50.280 0.1 . 514 48 48 ASN CB C 40.250 0.1 . 515 48 48 ASN N N 121.280 0.1 . 516 48 48 ASN ND2 N 112.706 0.1 . 517 49 49 PRO HA H 3.872 0.02 . 518 49 49 PRO HB2 H 2.053 0.02 . 519 49 49 PRO HB3 H 1.758 0.02 . 520 49 49 PRO HG2 H 1.737 0.02 . 521 49 49 PRO HG3 H 1.543 0.02 . 522 49 49 PRO HD2 H 3.981 0.02 . 523 49 49 PRO HD3 H 3.585 0.02 . 524 49 49 PRO C C 176.195 0.1 . 525 49 49 PRO CA C 64.146 0.1 . 526 49 49 PRO CB C 32.528 0.1 . 527 49 49 PRO CG C 26.984 0.1 . 528 49 49 PRO CD C 50.927 0.1 . 529 50 50 ASN H H 7.763 0.02 . 530 50 50 ASN HA H 4.380 0.02 . 531 50 50 ASN HB2 H 2.779 0.02 . 532 50 50 ASN HB3 H 2.446 0.02 . 533 50 50 ASN HD21 H 7.653 0.02 . 534 50 50 ASN HD22 H 6.952 0.02 . 535 50 50 ASN C C 175.957 0.1 . 536 50 50 ASN CA C 53.524 0.1 . 537 50 50 ASN CB C 39.326 0.1 . 538 50 50 ASN N N 111.288 0.1 . 539 50 50 ASN ND2 N 114.247 0.1 . 540 51 51 GLU H H 7.168 0.02 . 541 51 51 GLU HA H 4.255 0.02 . 542 51 51 GLU HB2 H 1.722 0.02 . 543 51 51 GLU HB3 H 1.935 0.02 . 544 51 51 GLU HG2 H 2.333 0.02 . 545 51 51 GLU HG3 H 2.180 0.02 . 546 51 51 GLU C C 177.590 0.1 . 547 51 51 GLU CA C 56.254 0.1 . 548 51 51 GLU CB C 31.072 0.1 . 549 51 51 GLU CG C 37.979 0.1 . 550 51 51 GLU N N 119.474 0.1 . 551 52 52 LYS H H 8.935 0.02 . 552 52 52 LYS HA H 3.826 0.02 . 553 52 52 LYS HB2 H 1.870 0.02 . 554 52 52 LYS HB3 H 1.981 0.02 . 555 52 52 LYS HG2 H 1.578 0.02 . 556 52 52 LYS HG3 H 1.467 0.02 . 557 52 52 LYS HD3 H 1.701 0.02 . 558 52 52 LYS HE3 H 2.994 0.02 . 559 52 52 LYS C C 179.994 0.1 . 560 52 52 LYS CA C 60.222 0.1 . 561 52 52 LYS CB C 31.837 0.1 . 562 52 52 LYS CG C 25.366 0.1 . 563 52 52 LYS CD C 28.925 0.1 . 564 52 52 LYS CE C 42.490 0.1 . 565 52 52 LYS N N 125.248 0.1 . 566 53 53 TRP H H 8.834 0.02 . 567 53 53 TRP HA H 4.284 0.02 . 568 53 53 TRP HB2 H 3.202 0.02 . 569 53 53 TRP HB3 H 3.523 0.02 . 570 53 53 TRP HD1 H 7.633 0.02 . 571 53 53 TRP HE1 H 10.384 0.02 . 572 53 53 TRP HE3 H 7.272 0.02 . 573 53 53 TRP HZ2 H 7.361 0.02 . 574 53 53 TRP HZ3 H 6.400 0.02 . 575 53 53 TRP HH2 H 6.818 0.02 . 576 53 53 TRP C C 177.847 0.1 . 577 53 53 TRP CA C 59.881 0.1 . 578 53 53 TRP CB C 26.660 0.1 . 579 53 53 TRP CD1 C 128.697 0.1 . 580 53 53 TRP CE3 C 121.522 0.1 . 581 53 53 TRP CZ2 C 116.356 0.1 . 582 53 53 TRP CZ3 C 121.621 0.1 . 583 53 53 TRP CH2 C 123.404 0.1 . 584 53 53 TRP N N 117.245 0.1 . 585 53 53 TRP NE1 N 131.717 0.1 . 586 54 54 VAL H H 5.918 0.02 . 587 54 54 VAL HA H 2.723 0.02 . 588 54 54 VAL HB H 1.839 0.02 . 589 54 54 VAL HG1 H 0.406 0.02 . 590 54 54 VAL HG2 H -0.670 0.02 . 591 54 54 VAL C C 177.498 0.1 . 592 54 54 VAL CA C 65.641 0.1 . 593 54 54 VAL CB C 31.363 0.1 . 594 54 54 VAL CG1 C 21.159 0.1 . 595 54 54 VAL CG2 C 21.667 0.1 . 596 54 54 VAL N N 125.067 0.1 . 597 55 55 GLN H H 7.208 0.02 . 598 55 55 GLN HA H 3.886 0.02 . 599 55 55 GLN HB3 H 2.006 0.02 . 600 55 55 GLN HG2 H 2.370 0.02 . 601 55 55 GLN HG3 H 2.276 0.02 . 602 55 55 GLN HE21 H 7.317 0.02 . 603 55 55 GLN HE22 H 6.720 0.02 . 604 55 55 GLN C C 179.774 0.1 . 605 55 55 GLN CA C 58.835 0.1 . 606 55 55 GLN CB C 27.867 0.1 . 607 55 55 GLN CG C 33.455 0.1 . 608 55 55 GLN N N 118.704 0.1 . 609 55 55 GLN NE2 N 110.393 0.1 . 610 56 56 LYS H H 8.408 0.02 . 611 56 56 LYS HA H 3.963 0.02 . 612 56 56 LYS HB3 H 1.856 0.02 . 613 56 56 LYS HG3 H 1.419 0.02 . 614 56 56 LYS HD3 H 1.694 0.02 . 615 56 56 LYS HE3 H 2.923 0.02 . 616 56 56 LYS C C 179.187 0.1 . 617 56 56 LYS CA C 59.987 0.1 . 618 56 56 LYS CB C 32.723 0.1 . 619 56 56 LYS CG C 25.484 0.1 . 620 56 56 LYS CD C 29.418 0.1 . 621 56 56 LYS CE C 42.375 0.1 . 622 56 56 LYS N N 118.983 0.1 . 623 57 57 ALA H H 7.980 0.02 . 624 57 57 ALA HA H 4.088 0.02 . 625 57 57 ALA HB H 1.387 0.02 . 626 57 57 ALA C C 179.517 0.1 . 627 57 57 ALA CA C 55.711 0.1 . 628 57 57 ALA CB C 18.642 0.1 . 629 57 57 ALA N N 122.801 0.1 . 630 58 58 MET H H 8.065 0.02 . 631 58 58 MET HA H 3.553 0.02 . 632 58 58 MET HB2 H 1.888 0.02 . 633 58 58 MET HB3 H 1.759 0.02 . 634 58 58 MET HG2 H 2.180 0.02 . 635 58 58 MET HG3 H 0.589 0.02 . 636 58 58 MET HE H 1.774 0.02 . 637 58 58 MET C C 177.113 0.1 . 638 58 58 MET CA C 60.449 0.1 . 639 58 58 MET CB C 34.749 0.1 . 640 58 58 MET CG C 30.343 0.1 . 641 58 58 MET CE C 15.982 0.1 . 642 58 58 MET N N 115.757 0.1 . 643 59 59 LYS H H 7.420 0.02 . 644 59 59 LYS HA H 4.038 0.02 . 645 59 59 LYS HB3 H 1.861 0.02 . 646 59 59 LYS HG2 H 1.563 0.02 . 647 59 59 LYS HG3 H 1.429 0.02 . 648 59 59 LYS HD3 H 1.677 0.02 . 649 59 59 LYS HE3 H 2.947 0.02 . 650 59 59 LYS C C 179.334 0.1 . 651 59 59 LYS CA C 59.355 0.1 . 652 59 59 LYS CB C 32.626 0.1 . 653 59 59 LYS CG C 25.042 0.1 . 654 59 59 LYS CD C 29.249 0.1 . 655 59 59 LYS CE C 42.375 0.1 . 656 59 59 LYS N N 116.066 0.1 . 657 60 60 HIS H H 7.897 0.02 . 658 60 60 HIS HA H 4.315 0.02 . 659 60 60 HIS HB2 H 3.356 0.02 . 660 60 60 HIS HB3 H 3.117 0.02 . 661 60 60 HIS HD2 H 6.821 0.02 . 662 60 60 HIS C C 178.012 0.1 . 663 60 60 HIS CA C 59.796 0.1 . 664 60 60 HIS CB C 31.363 0.1 . 665 60 60 HIS CD2 C 120.251 0.1 . 666 60 60 HIS N N 117.853 0.1 . 667 61 61 LEU H H 8.199 0.02 . 668 61 61 LEU HA H 4.146 0.02 . 669 61 61 LEU HB2 H 1.800 0.02 . 670 61 61 LEU HB3 H 2.119 0.02 . 671 61 61 LEU HG H 2.026 0.02 . 672 61 61 LEU HD1 H 1.027 0.02 . 673 61 61 LEU HD2 H 0.925 0.02 . 674 61 61 LEU C C 178.489 0.1 . 675 61 61 LEU CA C 56.980 0.1 . 676 61 61 LEU CB C 42.628 0.1 . 677 61 61 LEU CG C 27.631 0.1 . 678 61 61 LEU CD1 C 27.631 0.1 . 679 61 61 LEU CD2 C 23.171 0.1 . 680 61 61 LEU N N 119.806 0.1 . 681 62 62 ASP H H 8.204 0.02 . 682 62 62 ASP HA H 4.624 0.02 . 683 62 62 ASP HB3 H 2.756 0.02 . 684 62 62 ASP C C 176.416 0.1 . 685 62 62 ASP CA C 55.572 0.1 . 686 62 62 ASP CB C 41.365 0.1 . 687 62 62 ASP N N 119.439 0.1 . 688 63 63 LYS H H 7.550 0.02 . 689 63 63 LYS HA H 4.160 0.02 . 690 63 63 LYS HB2 H 1.852 0.02 . 691 63 63 LYS HG2 H 1.409 0.02 . 692 63 63 LYS HG3 H 1.459 0.02 . 693 63 63 LYS HD3 H 1.676 0.02 . 694 63 63 LYS HE3 H 2.980 0.02 . 695 63 63 LYS C C 175.681 0.1 . 696 63 63 LYS CA C 57.278 0.1 . 697 63 63 LYS CB C 32.334 0.1 . 698 63 63 LYS CG C 25.042 0.1 . 699 63 63 LYS CD C 28.925 0.1 . 700 63 63 LYS CE C 42.515 0.1 . 701 63 63 LYS N N 120.296 0.1 . 702 64 64 LYS H H 7.895 0.02 . 703 64 64 LYS HA H 4.166 0.02 . 704 64 64 LYS HB2 H 1.849 0.02 . 705 64 64 LYS HB3 H 1.686 0.02 . 706 64 64 LYS C C 181.489 0.1 . 707 64 64 LYS CA C 58.046 0.1 . 708 64 64 LYS CB C 34.102 0.1 . 709 64 64 LYS N N 127.889 0.1 . stop_ save_