data_19085 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Novel method of protein purification for structural research. Example of ultra high resolution structure of SPI-2 inhibitor by X-ray and NMR spectroscopy. ; _BMRB_accession_number 19085 _BMRB_flat_file_name bmr19085.str _Entry_type original _Submission_date 2013-03-12 _Accession_date 2013-03-12 _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 'Lenarcic Zivkovic' Martina . . 2 Dvornyk Angela . . 3 Kludkiewicz Barbara . . 4 Kopera Edyta . . 5 Zagorski-Ostoja Wlodzimierz . . 6 Grzelak Krystyna . . 7 Zhukov Igor . . 8 Bal Wojciech . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 205 "13C chemical shifts" 96 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-10 original author . stop_ _Original_release_date 2014-03-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ultrahigh resolution protein structure enabled by a non-enzymatic tag removal method. X-ray and NMR study of SPI-2 inhibitor' _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 Kopera Edyta . . 2 Krzywda Szymon . . 3 'Lenarcic Zivkovic' Martina . . 4 Dvornyk Angela . . 5 Kludkiewicz Barbara . . 6 Grzelak Krystyna . . 7 Zhukov Igor . . 8 Zagorski-Ostoja Wlodzimierz . . 9 Jaskolski Mariusz . . 10 Bal Wojciech . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SPI-2 inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SPI-2 inhibitor' $GmSPI_2 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_GmSPI_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GmSPI_2 _Molecular_mass 4317.768 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; EAAVCTTEWDPVCGKDGKTY SNLCWLNEAGVGLDHEGECL ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 ALA 4 VAL 5 CYS 6 THR 7 THR 8 GLU 9 TRP 10 ASP 11 PRO 12 VAL 13 CYS 14 GLY 15 LYS 16 ASP 17 GLY 18 LYS 19 THR 20 TYR 21 SER 22 ASN 23 LEU 24 CYS 25 TRP 26 LEU 27 ASN 28 GLU 29 ALA 30 GLY 31 VAL 32 GLY 33 LEU 34 ASP 35 HIS 36 GLU 37 GLY 38 GLU 39 CYS 40 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-04-01 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16703 spi2 97.50 45 100.00 100.00 2.34e-19 BMRB 16704 "SPI2 (T7Y)" 97.50 45 97.44 97.44 3.03e-18 BMRB 16705 "SPI2 (T7A)" 97.50 45 97.44 97.44 1.88e-18 PDB 2M5X "Novel Method Of Protein Purification For Structural Research. Example Of Ultra High Resolution Structure Of Spi-2 Inhibitor By " 100.00 40 100.00 100.00 9.26e-20 PDB 4HGU "Crystal Structure Of Galleria Mellonella Silk Protease Inhibitor 2" 100.00 40 100.00 100.00 9.26e-20 GB AAK48526 "silk protease inhibitor 2 precursor [Galleria mellonella]" 92.50 58 100.00 100.00 1.64e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $GmSPI_2 'Greater wax moth' 7137 Eukaryota Metazoa Galleria mellonella 'Galleria mellonella' 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 $GmSPI_2 'recombinant technology' . Pichia pastoris . pPICZalfaB 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 $GmSPI_2 0.5 mM 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 . mM pH 4.5 . 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 aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SPI-2 inhibitor' _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 GLU HA H 4.013 0.020 1 2 1 1 GLU HB2 H 2.094 0.020 2 3 1 1 GLU HB3 H 2.093 0.020 2 4 1 1 GLU HG2 H 2.429 0.020 1 5 1 1 GLU HG3 H 2.432 0.020 1 6 1 1 GLU CA C 55.332 0.200 1 7 1 1 GLU CB C 29.372 0.200 1 8 1 1 GLU CG C 33.572 0.200 1 9 2 2 ALA H H 8.685 0.020 1 10 2 2 ALA HA H 4.301 0.020 1 11 2 2 ALA HB H 1.334 0.020 1 12 2 2 ALA CA C 52.406 0.200 1 13 2 2 ALA CB C 19.210 0.200 1 14 2 2 ALA N N 126.951 0.200 1 15 3 3 ALA H H 8.328 0.020 1 16 3 3 ALA HA H 4.269 0.020 1 17 3 3 ALA HB H 1.306 0.020 1 18 3 3 ALA CA C 52.178 0.200 1 19 3 3 ALA CB C 19.345 0.200 1 20 3 3 ALA N N 124.358 0.200 1 21 4 4 VAL H H 8.107 0.020 1 22 4 4 VAL HA H 3.949 0.020 1 23 4 4 VAL HB H 1.931 0.020 1 24 4 4 VAL HG1 H 0.838 0.020 2 25 4 4 VAL HG2 H 0.838 0.020 2 26 4 4 VAL CA C 62.170 0.200 1 27 4 4 VAL CB C 32.626 0.200 1 28 4 4 VAL CG1 C 20.325 0.200 1 29 4 4 VAL CG2 C 21.131 0.200 1 30 4 4 VAL N N 119.842 0.200 1 31 5 5 CYS H H 7.666 0.020 1 32 5 5 CYS HA H 4.633 0.020 1 33 5 5 CYS HB2 H 0.660 0.020 1 34 5 5 CYS HB3 H 2.085 0.020 1 35 5 5 CYS CB C 35.325 0.200 1 36 5 5 CYS N N 121.502 0.200 1 37 6 6 THR H H 8.411 0.020 1 38 6 6 THR HA H 4.674 0.006 1 39 6 6 THR HB H 4.730 0.005 1 40 6 6 THR HG2 H 1.368 0.020 1 41 6 6 THR CG2 C 19.226 0.200 1 42 6 6 THR N N 109.529 0.200 1 43 7 7 THR H H 8.362 0.020 1 44 7 7 THR HA H 4.729 0.020 1 45 7 7 THR HB H 4.639 0.020 1 46 7 7 THR HG2 H 1.277 0.020 1 47 7 7 THR CG2 C 21.199 0.200 1 48 7 7 THR N N 112.520 0.200 1 49 8 8 GLU H H 7.885 0.020 1 50 8 8 GLU HA H 4.138 0.020 1 51 8 8 GLU HB2 H 2.026 0.020 1 52 8 8 GLU HB3 H 1.975 0.020 1 53 8 8 GLU HG2 H 2.408 0.020 1 54 8 8 GLU HG3 H 2.297 0.020 1 55 8 8 GLU CA C 57.299 0.200 1 56 8 8 GLU CB C 29.033 0.200 1 57 8 8 GLU CG C 34.170 0.200 1 58 8 8 GLU N N 123.121 0.200 1 59 9 9 TRP H H 8.799 0.020 1 60 9 9 TRP HA H 4.938 0.020 1 61 9 9 TRP HB2 H 3.370 0.020 1 62 9 9 TRP HB3 H 3.197 0.020 1 63 9 9 TRP HD1 H 7.214 0.020 1 64 9 9 TRP HE1 H 10.207 0.020 1 65 9 9 TRP HE3 H 7.719 0.020 1 66 9 9 TRP HZ2 H 7.437 0.020 1 67 9 9 TRP HZ3 H 7.010 0.020 1 68 9 9 TRP HH2 H 7.098 0.020 1 69 9 9 TRP CB C 29.305 0.200 1 70 9 9 TRP CD1 C 128.213 0.200 1 71 9 9 TRP CZ2 C 114.466 0.200 1 72 9 9 TRP CZ3 C 121.816 0.200 1 73 9 9 TRP CH2 C 124.635 0.200 1 74 9 9 TRP N N 126.973 0.200 1 75 9 9 TRP NE1 N 129.549 0.200 1 76 10 10 ASP H H 8.790 0.020 1 77 10 10 ASP HA H 4.656 0.020 1 78 10 10 ASP HB2 H 2.682 0.020 1 79 10 10 ASP HB3 H 2.621 0.020 1 80 10 10 ASP CA C 50.047 0.200 1 81 10 10 ASP CB C 38.489 0.200 1 82 10 10 ASP N N 126.641 0.200 1 83 11 11 PRO HA H 4.054 0.020 1 84 11 11 PRO HB2 H 0.643 0.020 1 85 11 11 PRO HB3 H 0.998 0.020 1 86 11 11 PRO HG2 H 1.399 0.020 1 87 11 11 PRO HG3 H 1.508 0.020 1 88 11 11 PRO HD2 H 3.189 0.020 1 89 11 11 PRO HD3 H 1.131 0.020 1 90 11 11 PRO CA C 62.749 0.200 1 91 11 11 PRO CB C 33.189 0.200 1 92 11 11 PRO CG C 27.725 0.200 1 93 11 11 PRO CD C 48.989 0.200 1 94 12 12 VAL H H 8.078 0.020 1 95 12 12 VAL HA H 4.447 0.020 1 96 12 12 VAL HB H 1.820 0.020 1 97 12 12 VAL HG1 H 0.831 0.020 2 98 12 12 VAL HG2 H 0.584 0.020 2 99 12 12 VAL CG1 C 22.666 0.200 1 100 12 12 VAL CG2 C 20.589 0.200 1 101 12 12 VAL N N 110.024 0.200 1 102 13 13 CYS H H 8.431 0.020 1 103 13 13 CYS HA H 5.222 0.020 1 104 13 13 CYS HB2 H 1.266 0.020 1 105 13 13 CYS HB3 H 2.434 0.020 1 106 13 13 CYS CA C 53.837 0.200 1 107 13 13 CYS CB C 38.384 0.200 1 108 13 13 CYS N N 120.371 0.200 1 109 14 14 GLY H H 9.577 0.020 1 110 14 14 GLY HA2 H 4.648 0.020 1 111 14 14 GLY HA3 H 4.151 0.020 1 112 14 14 GLY CA C 45.741 0.200 1 113 14 14 GLY N N 116.333 0.200 1 114 15 15 LYS H H 8.838 0.020 1 115 15 15 LYS HA H 4.004 0.020 1 116 15 15 LYS HB2 H 1.703 0.020 1 117 15 15 LYS HB3 H 1.979 0.020 1 118 15 15 LYS HG2 H 1.213 0.020 2 119 15 15 LYS HG3 H 1.210 0.020 2 120 15 15 LYS HD2 H 1.646 0.020 1 121 15 15 LYS HD3 H 1.589 0.020 1 122 15 15 LYS HE2 H 2.973 0.020 2 123 15 15 LYS HE3 H 2.974 0.020 2 124 15 15 LYS CA C 59.084 0.200 1 125 15 15 LYS CB C 32.259 0.200 1 126 15 15 LYS CG C 26.452 0.200 1 127 15 15 LYS CE C 41.913 0.200 1 128 15 15 LYS N N 122.042 0.200 1 129 16 16 ASP H H 8.354 0.020 1 130 16 16 ASP HA H 4.405 0.020 1 131 16 16 ASP HB2 H 2.966 0.020 1 132 16 16 ASP HB3 H 2.648 0.020 1 133 16 16 ASP CB C 39.824 0.200 1 134 16 16 ASP N N 116.512 0.200 1 135 17 17 GLY H H 8.215 0.020 1 136 17 17 GLY HA2 H 4.089 0.020 1 137 17 17 GLY HA3 H 3.640 0.020 1 138 17 17 GLY CA C 45.730 0.200 1 139 17 17 GLY N N 108.685 0.200 1 140 18 18 LYS H H 7.827 0.020 1 141 18 18 LYS HA H 4.396 0.020 1 142 18 18 LYS HB2 H 1.764 0.020 1 143 18 18 LYS HB3 H 1.390 0.020 1 144 18 18 LYS HG2 H 1.091 0.020 1 145 18 18 LYS HG3 H 0.928 0.020 1 146 18 18 LYS HD2 H 1.523 0.020 1 147 18 18 LYS HD3 H 1.454 0.020 1 148 18 18 LYS HE2 H 2.789 0.020 2 149 18 18 LYS HE3 H 2.789 0.020 2 150 18 18 LYS CA C 54.813 0.200 1 151 18 18 LYS CB C 33.625 0.200 1 152 18 18 LYS CG C 25.294 0.200 1 153 18 18 LYS CD C 28.902 0.200 1 154 18 18 LYS CE C 42.326 0.200 1 155 18 18 LYS N N 121.419 0.200 1 156 19 19 THR H H 8.344 0.020 1 157 19 19 THR HA H 4.843 0.020 1 158 19 19 THR HB H 3.992 0.020 1 159 19 19 THR HG2 H 1.131 0.020 1 160 19 19 THR CB C 69.515 0.200 1 161 19 19 THR CG2 C 23.928 0.200 1 162 19 19 THR N N 121.800 0.200 1 163 20 20 TYR H H 9.355 0.020 1 164 20 20 TYR HA H 4.508 0.020 1 165 20 20 TYR HB2 H 2.553 0.020 1 166 20 20 TYR HB3 H 2.865 0.020 1 167 20 20 TYR HD1 H 6.969 0.020 3 168 20 20 TYR HD2 H 6.969 0.020 3 169 20 20 TYR CB C 41.681 0.200 1 170 20 20 TYR CD1 C 133.349 0.200 1 171 20 20 TYR CD2 C 133.349 0.200 1 172 20 20 TYR N N 127.910 0.200 1 173 21 21 SER H H 9.035 0.020 1 174 21 21 SER HA H 3.804 0.020 1 175 21 21 SER HB2 H 4.010 0.020 1 176 21 21 SER HB3 H 3.895 0.020 1 177 21 21 SER CA C 61.968 0.200 1 178 21 21 SER CB C 63.517 0.200 1 179 21 21 SER N N 116.849 0.200 1 180 22 22 ASN H H 7.344 0.020 1 181 22 22 ASN HA H 4.813 0.020 1 182 22 22 ASN HB2 H 3.035 0.020 1 183 22 22 ASN HB3 H 3.441 0.020 1 184 22 22 ASN HD21 H 8.400 0.020 1 185 22 22 ASN HD22 H 6.549 0.020 1 186 22 22 ASN CB C 40.080 0.200 1 187 22 22 ASN N N 105.634 0.200 1 188 22 22 ASN ND2 N 116.393 0.200 1 189 23 23 LEU H H 8.832 0.020 1 190 23 23 LEU HA H 3.857 0.020 1 191 23 23 LEU HB2 H 1.648 0.020 1 192 23 23 LEU HB3 H 1.558 0.020 1 193 23 23 LEU HG H 1.697 0.020 1 194 23 23 LEU HD1 H 0.855 0.020 2 195 23 23 LEU HD2 H 0.908 0.020 2 196 23 23 LEU CA C 57.560 0.200 1 197 23 23 LEU CB C 42.864 0.200 1 198 23 23 LEU CD1 C 25.176 0.200 1 199 23 23 LEU CD2 C 24.580 0.200 1 200 23 23 LEU N N 118.802 0.200 1 201 24 24 CYS H H 8.180 0.020 1 202 24 24 CYS HA H 4.139 0.020 1 203 24 24 CYS HB2 H 2.747 0.020 1 204 24 24 CYS HB3 H 3.189 0.020 1 205 24 24 CYS CA C 60.622 0.200 1 206 24 24 CYS CB C 35.293 0.200 1 207 24 24 CYS N N 119.567 0.200 1 208 25 25 TRP H H 7.587 0.020 1 209 25 25 TRP HA H 4.340 0.020 1 210 25 25 TRP HB2 H 3.231 0.020 1 211 25 25 TRP HB3 H 3.748 0.020 1 212 25 25 TRP HD1 H 7.369 0.020 1 213 25 25 TRP HE1 H 9.739 0.020 1 214 25 25 TRP HE3 H 7.853 0.020 1 215 25 25 TRP HZ2 H 7.196 0.020 1 216 25 25 TRP HZ3 H 7.169 0.020 1 217 25 25 TRP HH2 H 7.210 0.020 1 218 25 25 TRP CB C 30.325 0.200 1 219 25 25 TRP CD1 C 128.832 0.200 1 220 25 25 TRP CZ2 C 114.930 0.200 1 221 25 25 TRP CZ3 C 121.513 0.200 1 222 25 25 TRP CH2 C 124.814 0.200 1 223 25 25 TRP N N 120.561 0.200 1 224 25 25 TRP NE1 N 127.729 0.200 1 225 26 26 LEU H H 7.312 0.020 1 226 26 26 LEU HA H 2.935 0.020 1 227 26 26 LEU HB2 H 0.969 0.020 1 228 26 26 LEU HB3 H 1.752 0.020 1 229 26 26 LEU HG H 1.298 0.020 1 230 26 26 LEU HD1 H 0.587 0.020 2 231 26 26 LEU HD2 H 0.328 0.020 2 232 26 26 LEU CA C 58.635 0.200 1 233 26 26 LEU CB C 41.365 0.200 1 234 26 26 LEU CG C 25.785 0.200 1 235 26 26 LEU CD1 C 26.945 0.200 1 236 26 26 LEU CD2 C 26.296 0.200 1 237 26 26 LEU N N 122.581 0.200 1 238 27 27 ASN H H 8.444 0.020 1 239 27 27 ASN HA H 4.411 0.020 1 240 27 27 ASN HB2 H 2.882 0.020 1 241 27 27 ASN HB3 H 2.751 0.020 1 242 27 27 ASN HD21 H 7.521 0.020 1 243 27 27 ASN HD22 H 6.614 0.020 1 244 27 27 ASN CB C 37.644 0.200 1 245 27 27 ASN N N 117.645 0.200 1 246 27 27 ASN ND2 N 110.687 0.200 1 247 28 28 GLU H H 8.365 0.020 1 248 28 28 GLU HA H 4.017 0.020 1 249 28 28 GLU HB2 H 2.260 0.020 1 250 28 28 GLU HB3 H 2.140 0.020 1 251 28 28 GLU HG2 H 2.510 0.020 1 252 28 28 GLU HG3 H 2.476 0.020 1 253 28 28 GLU CA C 58.804 0.200 1 254 28 28 GLU CB C 28.166 0.200 1 255 28 28 GLU CG C 33.929 0.200 1 256 28 28 GLU N N 121.101 0.200 1 257 29 29 ALA H H 7.530 0.020 1 258 29 29 ALA HA H 4.335 0.020 1 259 29 29 ALA HB H 1.643 0.020 1 260 29 29 ALA CA C 52.561 0.200 1 261 29 29 ALA CB C 18.678 0.200 1 262 29 29 ALA N N 120.397 0.200 1 263 30 30 GLY H H 7.793 0.020 1 264 30 30 GLY HA2 H 3.912 0.020 1 265 30 30 GLY HA3 H 3.818 0.020 1 266 30 30 GLY CA C 46.111 0.200 1 267 30 30 GLY N N 106.021 0.200 1 268 31 31 VAL H H 6.611 0.020 1 269 31 31 VAL HA H 4.066 0.020 1 270 31 31 VAL HB H 1.707 0.020 1 271 31 31 VAL HG1 H 1.071 0.020 2 272 31 31 VAL HG2 H 0.882 0.020 2 273 31 31 VAL CA C 60.934 0.200 1 274 31 31 VAL CG1 C 21.084 0.200 1 275 31 31 VAL CG2 C 20.247 0.200 1 276 31 31 VAL N N 116.550 0.200 1 277 32 32 GLY H H 8.551 0.020 1 278 32 32 GLY HA2 H 3.893 0.020 1 279 32 32 GLY HA3 H 3.650 0.020 1 280 32 32 GLY CA C 44.572 0.200 1 281 32 32 GLY N N 110.423 0.200 1 282 33 33 LEU H H 8.613 0.020 1 283 33 33 LEU HA H 3.949 0.020 1 284 33 33 LEU HB2 H 1.783 0.020 1 285 33 33 LEU HB3 H 1.195 0.020 1 286 33 33 LEU HG H 1.018 0.020 1 287 33 33 LEU HD1 H 0.773 0.020 2 288 33 33 LEU HD2 H 0.583 0.020 2 289 33 33 LEU CA C 55.823 0.200 1 290 33 33 LEU CB C 43.070 0.200 1 291 33 33 LEU CG C 27.055 0.200 1 292 33 33 LEU CD1 C 26.107 0.200 1 293 33 33 LEU CD2 C 24.589 0.200 1 294 33 33 LEU N N 124.291 0.200 1 295 34 34 ASP H H 9.091 0.020 1 296 34 34 ASP HA H 4.789 0.020 1 297 34 34 ASP HB2 H 2.016 0.020 1 298 34 34 ASP HB3 H 2.424 0.020 1 299 34 34 ASP CB C 42.065 0.200 1 300 34 34 ASP N N 126.710 0.200 1 301 35 35 HIS H H 7.302 0.020 1 302 35 35 HIS HA H 4.822 0.020 1 303 35 35 HIS HB2 H 3.454 0.020 1 304 35 35 HIS HB3 H 3.251 0.020 1 305 35 35 HIS HD2 H 7.174 0.020 1 306 35 35 HIS HE1 H 8.556 0.020 1 307 35 35 HIS CB C 30.351 0.200 1 308 35 35 HIS CD2 C 122.395 0.200 1 309 35 35 HIS CE1 C 136.331 0.200 1 310 35 35 HIS N N 106.163 0.200 1 311 36 36 GLU H H 9.309 0.020 1 312 36 36 GLU HA H 4.209 0.020 1 313 36 36 GLU HB2 H 2.086 0.020 1 314 36 36 GLU HB3 H 2.274 0.020 1 315 36 36 GLU HG2 H 2.420 0.020 1 316 36 36 GLU HG3 H 2.539 0.020 1 317 36 36 GLU CA C 57.734 0.200 1 318 36 36 GLU CB C 29.241 0.200 1 319 36 36 GLU CG C 34.259 0.200 1 320 36 36 GLU N N 120.636 0.200 1 321 37 37 GLY H H 8.153 0.020 1 322 37 37 GLY HA2 H 3.465 0.020 1 323 37 37 GLY HA3 H 4.552 0.020 1 324 37 37 GLY CA C 44.550 0.200 1 325 37 37 GLY N N 115.205 0.200 1 326 38 38 GLU H H 8.099 0.020 1 327 38 38 GLU HA H 3.899 0.020 1 328 38 38 GLU HB2 H 2.093 0.020 1 329 38 38 GLU HB3 H 1.976 0.020 1 330 38 38 GLU HG2 H 2.378 0.020 1 331 38 38 GLU HG3 H 2.429 0.020 1 332 38 38 GLU CA C 56.221 0.200 1 333 38 38 GLU CB C 29.513 0.200 1 334 38 38 GLU CG C 34.648 0.200 1 335 38 38 GLU N N 112.146 0.200 1 336 39 39 CYS H H 8.370 0.020 1 337 39 39 CYS HA H 4.556 0.020 1 338 39 39 CYS HB2 H 2.569 0.020 1 339 39 39 CYS HB3 H 3.246 0.020 1 340 39 39 CYS CB C 37.325 0.200 1 341 39 39 CYS N N 119.239 0.200 1 342 40 40 LEU H H 8.439 0.020 1 343 40 40 LEU N N 127.841 0.200 1 stop_ save_