data_27269 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for gHEEE_02 in presence of 10 mM TCEP ; _BMRB_accession_number 27269 _BMRB_flat_file_name bmr27269.str _Entry_type original _Submission_date 2017-10-02 _Accession_date 2017-10-02 _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 Pulavarti 'Surya V. S. R. K' . . 2 Shaw Elizabeth A. . 3 Bahl Christopher D. . 4 Garry Buchko W. . 5 Baker David . . 6 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 244 "13C chemical shifts" 176 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-26 update BMRB 'update entry citation' 2018-09-04 original author 'original release' stop_ _Original_release_date 2017-10-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cytosolic expression, solution structures, and molecular dynamics simulation of genetically encodable disulfide-rich de novo designed peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30152054 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Pulavarti Surya . . 3 Ovchinnikov Victor . . 4 Shaw Elizabeth A. . 5 Rettie Stephen A. . 6 Myler Peter J. . 7 Karplus Martin . . 8 Szyperski Thomas . . 9 Baker David . . 10 Bahl Christopher D. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 27 _Journal_issue 9 _Journal_ISSN 1469-896X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1611 _Page_last 1623 _Year 2018 _Details . loop_ _Keyword 'De novo' 'Di-sulphide rich' 'mini protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gHEEE_02 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gHEEE_02 $gHEEE_02 stop_ _System_molecular_weight . _System_physical_state na _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gHEEE_02 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gHEEE_02 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; SQETRKKCTEMKKKFKNCEV RCDESNHCVEVRCSDTKYTL C ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLN 3 GLU 4 THR 5 ARG 6 LYS 7 LYS 8 CYS 9 THR 10 GLU 11 MET 12 LYS 13 LYS 14 LYS 15 PHE 16 LYS 17 ASN 18 CYS 19 GLU 20 VAL 21 ARG 22 CYS 23 ASP 24 GLU 25 SER 26 ASN 27 HIS 28 CYS 29 VAL 30 GLU 31 VAL 32 ARG 33 CYS 34 SER 35 ASP 36 THR 37 LYS 38 TYR 39 THR 40 LEU 41 CYS 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 $gHEEE_02 . . . . . . 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 $gHEEE_02 'recombinant technology' . Escherichia coli Lemo21(DE3) pCDB364 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate, 5 uM DSS, 0.02 % sodium azide, 10 mM TCEP, 0.5 mM [U-13C;15N] gHEEE_02, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gHEEE_02 0.5 mM '[U-100% 13C; U-100% 15N]' DSS 0.05 mM 'natural abundance' D2O 10 % '[U-100% 2H]' TCEP 10 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 4.1 loop_ _Vendor _Address _Electronic_address agilent . . stop_ loop_ _Task 'data acquisition' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details 'with RT probe; High-field NMR facility at SUNY Buffalo' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details 'with cold probe; High-field NMR facility at SUNY Buffalo' 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-15N_HSQC,_with_wide_spectral_width_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC, with wide spectral width' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic,_constant_time_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic, constant time' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic,_constant_time_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic, constant time' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 50 0.1 mM pH 6.0 0.1 pH pressure 1 . atm temperature 298 0.1 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 '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' 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 gHEEE_02 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER HA H 4.195 0.030 1 2 1 1 SER HB2 H 4.019 0.030 2 3 1 1 SER HB3 H 4.019 0.030 2 4 1 1 SER CA C 57.429 0.500 1 5 1 1 SER CB C 63.100 0.500 1 6 2 2 GLN HA H 4.384 0.030 1 7 2 2 GLN HB2 H 2.121 0.030 2 8 2 2 GLN HB3 H 2.018 0.030 2 9 2 2 GLN HG2 H 2.372 0.030 2 10 2 2 GLN HG3 H 2.372 0.030 2 11 2 2 GLN HE21 H 6.877 0.030 2 12 2 2 GLN HE22 H 7.551 0.030 2 13 2 2 GLN C C 175.525 0.500 1 14 2 2 GLN CA C 56.227 0.500 1 15 2 2 GLN CB C 29.356 0.500 1 16 2 2 GLN CG C 33.726 0.500 1 17 2 2 GLN NE2 N 112.258 0.500 1 18 3 3 GLU H H 8.631 0.030 1 19 3 3 GLU HA H 4.335 0.030 1 20 3 3 GLU HB2 H 2.021 0.030 2 21 3 3 GLU HB3 H 1.977 0.030 2 22 3 3 GLU HG2 H 2.289 0.030 2 23 3 3 GLU HG3 H 2.289 0.030 2 24 3 3 GLU C C 176.779 0.500 1 25 3 3 GLU CA C 56.848 0.500 1 26 3 3 GLU CB C 29.997 0.500 1 27 3 3 GLU CG C 36.052 0.500 1 28 3 3 GLU N N 122.711 0.500 1 29 4 4 THR H H 8.274 0.030 1 30 4 4 THR HA H 4.293 0.030 1 31 4 4 THR HB H 4.209 0.030 1 32 4 4 THR HG2 H 1.209 0.030 1 33 4 4 THR C C 174.601 0.500 1 34 4 4 THR CA C 62.254 0.500 1 35 4 4 THR CB C 69.612 0.500 1 36 4 4 THR CG2 C 21.647 0.500 1 37 4 4 THR N N 116.131 0.500 1 38 5 5 ARG H H 8.356 0.030 1 39 5 5 ARG HA H 4.336 0.030 1 40 5 5 ARG HB2 H 1.850 0.030 2 41 5 5 ARG HB3 H 1.778 0.030 2 42 5 5 ARG HG2 H 1.629 0.030 2 43 5 5 ARG HG3 H 1.629 0.030 2 44 5 5 ARG HD2 H 3.186 0.030 2 45 5 5 ARG HD3 H 3.186 0.030 2 46 5 5 ARG C C 176.177 0.500 1 47 5 5 ARG CA C 56.193 0.500 1 48 5 5 ARG CB C 30.686 0.500 1 49 5 5 ARG CG C 27.168 0.500 1 50 5 5 ARG CD C 43.258 0.500 1 51 5 5 ARG N N 123.790 0.500 1 52 6 6 LYS H H 8.321 0.030 1 53 6 6 LYS HA H 4.299 0.030 1 54 6 6 LYS HB2 H 1.786 0.030 2 55 6 6 LYS HB3 H 1.746 0.030 2 56 6 6 LYS HG2 H 1.433 0.030 2 57 6 6 LYS HG3 H 1.433 0.030 2 58 6 6 LYS HD2 H 1.671 0.030 2 59 6 6 LYS HD3 H 1.671 0.030 2 60 6 6 LYS HE2 H 2.985 0.030 2 61 6 6 LYS HE3 H 2.985 0.030 2 62 6 6 LYS C C 176.575 0.500 1 63 6 6 LYS CA C 56.496 0.500 1 64 6 6 LYS CB C 33.137 0.500 1 65 6 6 LYS CG C 24.808 0.500 1 66 6 6 LYS CD C 29.109 0.500 1 67 6 6 LYS CE C 42.169 0.500 1 68 6 6 LYS N N 122.927 0.500 1 69 7 7 LYS H H 8.397 0.030 1 70 7 7 LYS HA H 4.307 0.030 1 71 7 7 LYS HB2 H 1.815 0.030 2 72 7 7 LYS HB3 H 1.740 0.030 2 73 7 7 LYS HG2 H 1.444 0.030 2 74 7 7 LYS HG3 H 1.444 0.030 2 75 7 7 LYS HD2 H 1.679 0.030 2 76 7 7 LYS HD3 H 1.679 0.030 2 77 7 7 LYS HE2 H 2.978 0.030 2 78 7 7 LYS HE3 H 2.978 0.030 2 79 7 7 LYS C C 176.480 0.500 1 80 7 7 LYS CA C 56.553 0.500 1 81 7 7 LYS CB C 32.998 0.500 1 82 7 7 LYS CG C 24.810 0.500 1 83 7 7 LYS CD C 29.056 0.500 1 84 7 7 LYS CE C 42.220 0.500 1 85 7 7 LYS N N 122.981 0.500 1 86 8 8 CYS H H 8.473 0.030 1 87 8 8 CYS HA H 4.551 0.030 1 88 8 8 CYS HB2 H 2.966 0.030 2 89 8 8 CYS HB3 H 2.966 0.030 2 90 8 8 CYS C C 174.886 0.500 1 91 8 8 CYS CA C 58.729 0.500 1 92 8 8 CYS CB C 27.955 0.500 1 93 8 8 CYS N N 120.931 0.500 1 94 9 9 THR H H 8.291 0.030 1 95 9 9 THR HA H 4.282 0.030 1 96 9 9 THR HB H 4.236 0.030 1 97 9 9 THR HG2 H 1.209 0.030 1 98 9 9 THR C C 174.580 0.500 1 99 9 9 THR CA C 62.280 0.500 1 100 9 9 THR CB C 69.551 0.500 1 101 9 9 THR CG2 C 21.760 0.500 1 102 9 9 THR N N 116.886 0.500 1 103 10 10 GLU H H 8.350 0.030 1 104 10 10 GLU HA H 4.299 0.030 1 105 10 10 GLU HB2 H 2.019 0.030 2 106 10 10 GLU HB3 H 1.932 0.030 2 107 10 10 GLU HG2 H 2.250 0.030 2 108 10 10 GLU HG3 H 2.250 0.030 2 109 10 10 GLU C C 176.190 0.500 1 110 10 10 GLU CA C 56.440 0.500 1 111 10 10 GLU CB C 30.286 0.500 1 112 10 10 GLU CG C 36.069 0.500 1 113 10 10 GLU N N 123.520 0.500 1 114 11 11 MET H H 8.391 0.030 1 115 11 11 MET HA H 4.435 0.030 1 116 11 11 MET HB2 H 2.072 0.030 2 117 11 11 MET HB3 H 2.008 0.030 2 118 11 11 MET HG2 H 2.613 0.030 2 119 11 11 MET HG3 H 2.542 0.030 2 120 11 11 MET HE H 2.097 0.030 1 121 11 11 MET C C 176.190 0.500 1 122 11 11 MET CA C 55.685 0.500 1 123 11 11 MET CB C 32.918 0.500 1 124 11 11 MET CG C 32.003 0.500 1 125 11 11 MET CE C 17.006 0.500 1 126 11 11 MET N N 122.226 0.500 1 127 12 12 LYS H H 8.303 0.030 1 128 12 12 LYS HA H 4.291 0.030 1 129 12 12 LYS HB2 H 1.744 0.030 2 130 12 12 LYS HB3 H 1.744 0.030 2 131 12 12 LYS HG2 H 1.462 0.030 2 132 12 12 LYS HG3 H 1.462 0.030 2 133 12 12 LYS HD2 H 1.661 0.030 2 134 12 12 LYS HD3 H 1.661 0.030 2 135 12 12 LYS HE2 H 2.970 0.030 2 136 12 12 LYS HE3 H 2.970 0.030 2 137 12 12 LYS C C 176.115 0.500 1 138 12 12 LYS CA C 56.243 0.500 1 139 12 12 LYS CB C 32.942 0.500 1 140 12 12 LYS CG C 24.604 0.500 1 141 12 12 LYS CD C 29.129 0.500 1 142 12 12 LYS CE C 42.094 0.500 1 143 12 12 LYS N N 122.603 0.500 1 144 13 13 LYS HA H 4.254 0.030 1 145 13 13 LYS HB2 H 1.693 0.030 2 146 13 13 LYS HB3 H 1.680 0.030 2 147 13 13 LYS HG2 H 1.403 0.030 2 148 13 13 LYS HG3 H 1.403 0.030 2 149 13 13 LYS HD2 H 1.665 0.030 2 150 13 13 LYS HD3 H 1.665 0.030 2 151 13 13 LYS HE2 H 2.977 0.030 2 152 13 13 LYS HE3 H 2.977 0.030 2 153 13 13 LYS C C 176.155 0.500 1 154 13 13 LYS CA C 56.234 0.500 1 155 13 13 LYS CB C 32.916 0.500 1 156 13 13 LYS CG C 24.771 0.500 1 157 13 13 LYS CD C 28.971 0.500 1 158 13 13 LYS CE C 42.076 0.500 1 159 14 14 LYS H H 8.216 0.030 1 160 14 14 LYS HA H 4.222 0.030 1 161 14 14 LYS HB2 H 1.659 0.030 2 162 14 14 LYS HB3 H 1.644 0.030 2 163 14 14 LYS HG2 H 1.270 0.030 2 164 14 14 LYS HG3 H 1.270 0.030 2 165 14 14 LYS HD2 H 1.663 0.030 2 166 14 14 LYS HD3 H 1.663 0.030 2 167 14 14 LYS HE2 H 2.976 0.030 2 168 14 14 LYS HE3 H 2.976 0.030 2 169 14 14 LYS C C 175.870 0.500 1 170 14 14 LYS CA C 56.193 0.500 1 171 14 14 LYS CB C 33.094 0.500 1 172 14 14 LYS CG C 24.761 0.500 1 173 14 14 LYS CD C 29.020 0.500 1 174 14 14 LYS CE C 42.099 0.500 1 175 14 14 LYS N N 122.334 0.500 1 176 15 15 PHE H H 8.197 0.030 1 177 15 15 PHE HA H 4.638 0.030 1 178 15 15 PHE HB2 H 3.142 0.030 2 179 15 15 PHE HB3 H 2.990 0.030 2 180 15 15 PHE HD1 H 7.354 0.030 1 181 15 15 PHE HD2 H 7.354 0.030 1 182 15 15 PHE HE1 H 7.259 0.030 1 183 15 15 PHE HE2 H 7.259 0.030 1 184 15 15 PHE HZ H 7.308 0.030 1 185 15 15 PHE C C 175.390 0.500 1 186 15 15 PHE CA C 57.410 0.500 1 187 15 15 PHE CB C 39.912 0.500 1 188 15 15 PHE CD1 C 131.284 0.500 1 189 15 15 PHE CD2 C 131.284 0.500 1 190 15 15 PHE CE1 C 131.908 0.500 1 191 15 15 PHE CE2 C 131.908 0.500 1 192 15 15 PHE CZ C 129.707 0.500 1 193 15 15 PHE N N 121.255 0.500 1 194 16 16 LYS H H 8.309 0.030 1 195 16 16 LYS HA H 4.245 0.030 1 196 16 16 LYS HB2 H 1.765 0.030 2 197 16 16 LYS HB3 H 1.700 0.030 2 198 16 16 LYS HG2 H 1.355 0.030 2 199 16 16 LYS HG3 H 1.355 0.030 2 200 16 16 LYS HD2 H 1.676 0.030 2 201 16 16 LYS HD3 H 1.676 0.030 2 202 16 16 LYS HE2 H 2.957 0.030 2 203 16 16 LYS HE3 H 2.957 0.030 2 204 16 16 LYS C C 175.891 0.500 1 205 16 16 LYS CA C 56.207 0.500 1 206 16 16 LYS CB C 33.111 0.500 1 207 16 16 LYS CG C 24.674 0.500 1 208 16 16 LYS CD C 29.010 0.500 1 209 16 16 LYS CE C 42.161 0.500 1 210 16 16 LYS N N 122.775 0.500 1 211 17 17 ASN H H 8.490 0.030 1 212 17 17 ASN HA H 4.655 0.030 1 213 17 17 ASN HB2 H 2.867 0.030 2 214 17 17 ASN HB3 H 2.789 0.030 2 215 17 17 ASN HD21 H 6.956 0.030 2 216 17 17 ASN HD22 H 7.630 0.030 2 217 17 17 ASN C C 175.003 0.500 1 218 17 17 ASN CA C 53.573 0.500 1 219 17 17 ASN CB C 38.756 0.500 1 220 17 17 ASN N N 120.014 0.500 1 221 17 17 ASN ND2 N 112.612 0.500 1 222 18 18 CYS H H 8.309 0.030 1 223 18 18 CYS HA H 4.523 0.030 1 224 18 18 CYS HB2 H 2.941 0.030 2 225 18 18 CYS HB3 H 2.941 0.030 2 226 18 18 CYS C C 174.156 0.500 1 227 18 18 CYS CA C 58.485 0.500 1 228 18 18 CYS CB C 28.027 0.500 1 229 18 18 CYS N N 118.936 0.500 1 230 19 19 GLU H H 8.455 0.030 1 231 19 19 GLU HA H 4.347 0.030 1 232 19 19 GLU HB2 H 2.044 0.030 2 233 19 19 GLU HB3 H 1.962 0.030 2 234 19 19 GLU HG2 H 2.282 0.030 2 235 19 19 GLU HG3 H 2.282 0.030 2 236 19 19 GLU C C 176.105 0.500 1 237 19 19 GLU CA C 56.358 0.500 1 238 19 19 GLU CB C 30.154 0.500 1 239 19 19 GLU CG C 35.914 0.500 1 240 19 19 GLU N N 123.089 0.500 1 241 20 20 VAL H H 8.139 0.030 1 242 20 20 VAL HA H 4.093 0.030 1 243 20 20 VAL HB H 2.038 0.030 1 244 20 20 VAL HG1 H 0.911 0.030 2 245 20 20 VAL HG2 H 0.910 0.030 2 246 20 20 VAL C C 175.879 0.500 1 247 20 20 VAL CA C 62.289 0.500 1 248 20 20 VAL CB C 32.716 0.500 1 249 20 20 VAL CG1 C 21.139 0.500 1 250 20 20 VAL CG2 C 21.185 0.500 1 251 20 20 VAL N N 121.578 0.500 1 252 21 21 ARG H H 8.467 0.030 1 253 21 21 ARG HA H 4.403 0.030 1 254 21 21 ARG HB2 H 1.848 0.030 2 255 21 21 ARG HB3 H 1.757 0.030 2 256 21 21 ARG HG2 H 1.623 0.030 2 257 21 21 ARG HG3 H 1.623 0.030 2 258 21 21 ARG HD2 H 3.185 0.030 2 259 21 21 ARG HD3 H 3.185 0.030 2 260 21 21 ARG C C 176.077 0.500 1 261 21 21 ARG CA C 55.848 0.500 1 262 21 21 ARG CB C 31.017 0.500 1 263 21 21 ARG CG C 27.124 0.500 1 264 21 21 ARG CD C 43.174 0.500 1 265 21 21 ARG N N 125.300 0.500 1 266 22 22 CYS H H 8.508 0.030 1 267 22 22 CYS HA H 4.544 0.030 1 268 22 22 CYS HB2 H 2.913 0.030 2 269 22 22 CYS HB3 H 2.913 0.030 2 270 22 22 CYS C C 174.018 0.500 1 271 22 22 CYS CA C 58.332 0.500 1 272 22 22 CYS CB C 28.165 0.500 1 273 22 22 CYS N N 121.255 0.500 1 274 23 23 ASP H H 8.508 0.030 1 275 23 23 ASP HA H 4.629 0.030 1 276 23 23 ASP HB2 H 2.745 0.030 2 277 23 23 ASP HB3 H 2.693 0.030 2 278 23 23 ASP C C 176.308 0.500 1 279 23 23 ASP CA C 54.257 0.500 1 280 23 23 ASP CB C 41.043 0.500 1 281 23 23 ASP N N 122.981 0.500 1 282 24 24 GLU H H 8.438 0.030 1 283 24 24 GLU HA H 4.293 0.030 1 284 24 24 GLU HB2 H 2.120 0.030 2 285 24 24 GLU HB3 H 1.955 0.030 2 286 24 24 GLU HG2 H 2.312 0.030 2 287 24 24 GLU HG3 H 2.312 0.030 2 288 24 24 GLU C C 176.630 0.500 1 289 24 24 GLU CA C 56.774 0.500 1 290 24 24 GLU CB C 29.790 0.500 1 291 24 24 GLU CG C 35.856 0.500 1 292 24 24 GLU N N 121.471 0.500 1 293 25 25 SER H H 8.338 0.030 1 294 25 25 SER HA H 4.359 0.030 1 295 25 25 SER HB2 H 3.850 0.030 2 296 25 25 SER HB3 H 3.850 0.030 2 297 25 25 SER C C 174.274 0.500 1 298 25 25 SER CA C 58.939 0.500 1 299 25 25 SER CB C 63.710 0.500 1 300 25 25 SER N N 116.239 0.500 1 301 26 26 ASN H H 8.262 0.030 1 302 26 26 ASN HA H 4.658 0.030 1 303 26 26 ASN HB2 H 2.816 0.030 2 304 26 26 ASN HB3 H 2.763 0.030 2 305 26 26 ASN HD21 H 6.872 0.030 2 306 26 26 ASN HD22 H 7.594 0.030 2 307 26 26 ASN C C 174.943 0.500 1 308 26 26 ASN CA C 53.335 0.500 1 309 26 26 ASN CB C 38.625 0.500 1 310 26 26 ASN N N 119.637 0.500 1 311 26 26 ASN ND2 N 112.503 0.500 1 312 27 27 HIS H H 8.403 0.030 1 313 27 27 HIS HA H 4.724 0.030 1 314 27 27 HIS HB2 H 3.302 0.030 2 315 27 27 HIS HB3 H 3.178 0.030 2 316 27 27 HIS HD2 H 7.273 0.030 1 317 27 27 HIS HE1 H 8.573 0.030 1 318 27 27 HIS C C 174.109 0.500 1 319 27 27 HIS CA C 55.288 0.500 1 320 27 27 HIS CB C 28.749 0.500 1 321 27 27 HIS CD2 C 120.021 0.500 1 322 27 27 HIS CE1 C 136.385 0.500 1 323 27 27 HIS N N 118.774 0.500 1 324 28 28 CYS H H 8.379 0.030 1 325 28 28 CYS HA H 4.519 0.030 1 326 28 28 CYS HB2 H 2.928 0.030 2 327 28 28 CYS HB3 H 2.928 0.030 2 328 28 28 CYS C C 174.388 0.500 1 329 28 28 CYS CA C 58.346 0.500 1 330 28 28 CYS CB C 27.825 0.500 1 331 28 28 CYS N N 120.661 0.500 1 332 29 29 VAL H H 8.238 0.030 1 333 29 29 VAL HA H 4.120 0.030 1 334 29 29 VAL HB H 2.048 0.030 1 335 29 29 VAL HG1 H 0.922 0.030 2 336 29 29 VAL HG2 H 0.922 0.030 2 337 29 29 VAL C C 175.873 0.500 1 338 29 29 VAL CA C 62.336 0.500 1 339 29 29 VAL CB C 32.727 0.500 1 340 29 29 VAL CG1 C 20.775 0.500 1 341 29 29 VAL CG2 C 20.775 0.500 1 342 29 29 VAL N N 122.387 0.500 1 343 30 30 GLU H H 8.403 0.030 1 344 30 30 GLU HA H 4.335 0.030 1 345 30 30 GLU HB2 H 2.000 0.030 2 346 30 30 GLU HB3 H 1.974 0.030 2 347 30 30 GLU HG2 H 2.247 0.030 2 348 30 30 GLU HG3 H 2.247 0.030 2 349 30 30 GLU C C 175.873 0.500 1 350 30 30 GLU CA C 56.275 0.500 1 351 30 30 GLU CB C 30.202 0.500 1 352 30 30 GLU CG C 35.873 0.500 1 353 30 30 GLU N N 124.761 0.500 1 354 31 31 VAL H H 8.250 0.030 1 355 31 31 VAL HA H 4.109 0.030 1 356 31 31 VAL HB H 2.068 0.030 1 357 31 31 VAL HG1 H 0.924 0.030 2 358 31 31 VAL HG2 H 0.924 0.030 2 359 31 31 VAL C C 175.873 0.500 1 360 31 31 VAL CA C 62.226 0.500 1 361 31 31 VAL CB C 32.751 0.500 1 362 31 31 VAL CG1 C 20.640 0.500 1 363 31 31 VAL CG2 C 20.640 0.500 1 364 31 31 VAL N N 122.549 0.500 1 365 33 33 CYS HA H 4.520 0.030 1 366 33 33 CYS HB2 H 2.947 0.030 2 367 33 33 CYS HB3 H 2.947 0.030 2 368 33 33 CYS C C 174.570 0.500 1 369 33 33 CYS CA C 58.414 0.500 1 370 33 33 CYS CB C 27.981 0.500 1 371 34 34 SER H H 8.479 0.030 1 372 34 34 SER HA H 4.453 0.030 1 373 34 34 SER HB2 H 3.925 0.030 2 374 34 34 SER HB3 H 3.859 0.030 2 375 34 34 SER C C 174.118 0.500 1 376 34 34 SER CA C 58.570 0.500 1 377 34 34 SER CB C 63.785 0.500 1 378 34 34 SER N N 118.288 0.500 1 379 35 35 ASP H H 8.321 0.030 1 380 35 35 ASP HA H 4.679 0.030 1 381 35 35 ASP HB2 H 2.756 0.030 2 382 35 35 ASP HB3 H 2.664 0.030 2 383 35 35 ASP C C 176.170 0.500 1 384 35 35 ASP CA C 54.483 0.500 1 385 35 35 ASP CB C 41.194 0.500 1 386 35 35 ASP N N 122.387 0.500 1 387 36 36 THR H H 8.080 0.030 1 388 36 36 THR HA H 4.243 0.030 1 389 36 36 THR HB H 4.155 0.030 1 390 36 36 THR HG2 H 1.132 0.030 1 391 36 36 THR C C 174.421 0.500 1 392 36 36 THR CA C 62.232 0.500 1 393 36 36 THR CB C 69.600 0.500 1 394 36 36 THR CG2 C 21.595 0.500 1 395 36 36 THR N N 114.889 0.500 1 396 37 37 LYS H H 8.256 0.030 1 397 37 37 LYS HA H 4.240 0.030 1 398 37 37 LYS HB2 H 1.695 0.030 2 399 37 37 LYS HB3 H 1.642 0.030 2 400 37 37 LYS HG2 H 1.265 0.030 2 401 37 37 LYS HG3 H 1.265 0.030 2 402 37 37 LYS HD2 H 1.632 0.030 2 403 37 37 LYS HD3 H 1.632 0.030 2 404 37 37 LYS HE2 H 2.968 0.030 2 405 37 37 LYS HE3 H 2.968 0.030 2 406 37 37 LYS C C 176.108 0.500 1 407 37 37 LYS CA C 56.275 0.500 1 408 37 37 LYS CB C 32.751 0.500 1 409 37 37 LYS CG C 24.506 0.500 1 410 37 37 LYS CD C 29.073 0.500 1 411 37 37 LYS CE C 42.076 0.500 1 412 37 37 LYS N N 123.520 0.500 1 413 38 38 TYR H H 8.127 0.030 1 414 38 38 TYR HA H 4.655 0.030 1 415 38 38 TYR HB2 H 3.097 0.030 2 416 38 38 TYR HB3 H 2.915 0.030 2 417 38 38 TYR HD1 H 7.124 0.030 1 418 38 38 TYR HD2 H 7.126 0.030 1 419 38 38 TYR HE1 H 6.822 0.030 1 420 38 38 TYR HE2 H 6.822 0.030 1 421 38 38 TYR C C 175.617 0.500 1 422 38 38 TYR CA C 57.703 0.500 1 423 38 38 TYR CB C 38.838 0.500 1 424 38 38 TYR CD1 C 133.164 0.500 1 425 38 38 TYR CD2 C 133.164 0.500 1 426 38 38 TYR CE1 C 118.177 0.500 1 427 38 38 TYR CE2 C 118.177 0.500 1 428 38 38 TYR N N 120.823 0.500 1 429 39 39 THR H H 8.004 0.030 1 430 39 39 THR HA H 4.321 0.030 1 431 39 39 THR HB H 4.162 0.030 1 432 39 39 THR HG2 H 1.172 0.030 1 433 39 39 THR C C 173.772 0.500 1 434 39 39 THR CA C 61.620 0.500 1 435 39 39 THR CB C 69.985 0.500 1 436 39 39 THR CG2 C 21.632 0.500 1 437 39 39 THR N N 116.077 0.500 1 438 40 40 LEU H H 8.227 0.030 1 439 40 40 LEU HA H 4.396 0.030 1 440 40 40 LEU HB2 H 1.649 0.030 2 441 40 40 LEU HB3 H 1.649 0.030 2 442 40 40 LEU HG H 1.645 0.030 1 443 40 40 LEU HD1 H 0.941 0.030 2 444 40 40 LEU HD2 H 0.886 0.030 2 445 40 40 LEU C C 176.189 0.500 1 446 40 40 LEU CA C 55.371 0.500 1 447 40 40 LEU CB C 42.239 0.500 1 448 40 40 LEU CG C 26.797 0.500 1 449 40 40 LEU CD1 C 24.939 0.500 1 450 40 40 LEU CD2 C 23.568 0.500 1 451 40 40 LEU N N 125.030 0.500 1 452 41 41 CYS H H 7.893 0.030 1 453 41 41 CYS HA H 4.369 0.030 1 454 41 41 CYS HB2 H 2.927 0.030 2 455 41 41 CYS HB3 H 2.927 0.030 2 456 41 41 CYS C C 178.381 0.500 1 457 41 41 CYS CA C 59.258 0.500 1 458 41 41 CYS CB C 29.077 0.500 1 459 41 41 CYS N N 123.736 0.500 1 stop_ save_