data_16705 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SPI2 (T7A) ; _BMRB_accession_number 16705 _BMRB_flat_file_name bmr16705.str _Entry_type original _Submission_date 2010-02-03 _Accession_date 2010-02-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of atypical Kazal-type serine proteinase inhibitor solved by NMR spectroscopy' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nowicka Ursula . . 2 Grzelak Krystyna . . 3 Zagorski-Ostoja Wlodzimierz . . 4 Kludkiewicz Barbara . . 5 Zhukov Igor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 206 "13C chemical shifts" 82 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16703 SPI2 16704 SPI2(T7Y) stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-resolution structure of atypical serine proteinase inhibitors by means of NMR spectroscopy' _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 Nowicka Ursula . . 2 Kludkiewicz Barbara . . 3 Grzelak Krystyna . . 4 Zagorski-Ostoja Wlodzimierz . . 5 Zhukov Igor . . 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 'SPI2 (T7A)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SPI2 (T7A)' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SPI2 (T7A)' _Molecular_mass 5003.475 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'serine protease inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; EAAVCTAEWDPVCGKDGKTY SNLCWLNEAGVGLDHEGECH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 ALA 4 VAL 5 CYS 6 THR 7 ALA 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 HIS 41 HIS 42 HIS 43 HIS 44 HIS 45 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-26 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 88.89 45 97.50 97.50 1.59e-18 BMRB 16704 "SPI2 (T7Y)" 88.89 45 97.50 97.50 3.20e-18 BMRB 19085 GmSPI_2 86.67 40 97.44 97.44 1.15e-18 PDB 2M5X "Novel Method Of Protein Purification For Structural Research. Example Of Ultra High Resolution Structure Of Spi-2 Inhibitor By " 86.67 40 97.44 97.44 1.15e-18 PDB 4HGU "Crystal Structure Of Galleria Mellonella Silk Protease Inhibitor 2" 86.67 40 97.44 97.44 1.15e-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 $entity 'greater wax moth' 7137 Eukarota Metazoa 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 $entity '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 $entity 0.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 . mM pH 3.5 . 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-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 'SPI2 (T7A)' _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 4.039 0.008 1 2 1 1 GLU HB2 H 2.141 0.001 1 3 1 1 GLU HB3 H 2.141 0.001 1 4 1 1 GLU HG2 H 2.537 0.004 1 5 1 1 GLU HG3 H 2.537 0.004 1 6 2 2 ALA H H 8.664 0.001 1 7 2 2 ALA HA H 4.318 0.010 1 8 2 2 ALA HB H 1.350 0.003 1 9 2 2 ALA CA C 52.355 0.2 1 10 2 2 ALA CB C 19.296 0.2 1 11 2 2 ALA N N 127.276 0.2 1 12 3 3 ALA H H 8.287 0.002 1 13 3 3 ALA HA H 4.288 0.010 1 14 3 3 ALA HB H 1.317 0.002 1 15 3 3 ALA CA C 52.097 0.2 1 16 3 3 ALA CB C 19.401 0.2 1 17 3 3 ALA N N 124.256 0.2 1 18 4 4 VAL H H 8.100 0.001 1 19 4 4 VAL HA H 3.959 0.007 1 20 4 4 VAL HB H 1.944 0.004 1 21 4 4 VAL HG1 H 0.867 0.005 2 22 4 4 VAL HG2 H 0.851 0.001 2 23 4 4 VAL CA C 62.161 0.2 1 24 4 4 VAL CB C 32.625 0.2 1 25 4 4 VAL CG1 C 21.091 0.2 1 26 4 4 VAL CG2 C 20.332 0.2 1 27 4 4 VAL N N 119.974 0.2 1 28 5 5 CYS H H 7.641 0.001 1 29 5 5 CYS HA H 4.598 0.036 1 30 5 5 CYS HB2 H 2.026 0.003 1 31 5 5 CYS HB3 H 0.628 0.003 1 32 5 5 CYS CB C 35.024 0.2 1 33 5 5 CYS N N 121.566 0.2 1 34 6 6 THR H H 8.369 0.002 1 35 6 6 THR HA H 4.598 0.043 1 36 6 6 THR HB H 4.535 0.026 1 37 6 6 THR HG2 H 1.265 0.002 1 38 6 6 THR CG2 C 21.133 0.2 1 39 6 6 THR N N 112.404 0.2 1 40 7 7 ALA H H 8.586 0.002 1 41 7 7 ALA HA H 4.841 0.034 1 42 7 7 ALA HB H 1.525 0.002 1 43 7 7 ALA CB C 18.570 0.2 1 44 7 7 ALA N N 122.470 0.2 1 45 8 8 GLU H H 7.598 0.002 1 46 8 8 GLU HA H 4.107 0.008 1 47 8 8 GLU HB2 H 1.964 0.002 1 48 8 8 GLU HB3 H 2.069 0.005 1 49 8 8 GLU HG2 H 2.482 0.002 2 50 8 8 GLU HG3 H 2.377 0.004 2 51 8 8 GLU CA C 57.141 0.2 1 52 8 8 GLU CB C 28.623 0.2 1 53 8 8 GLU CG C 32.736 0.006 1 54 8 8 GLU N N 120.173 0.2 1 55 9 9 TRP H H 8.825 0.003 1 56 9 9 TRP HA H 4.981 0.016 1 57 9 9 TRP HB2 H 3.397 0.003 1 58 9 9 TRP HB3 H 3.200 0.003 1 59 9 9 TRP HD1 H 7.234 0.004 1 60 9 9 TRP HE1 H 10.154 0.001 1 61 9 9 TRP HE3 H 7.739 0.002 1 62 9 9 TRP HH2 H 7.113 0.002 1 63 9 9 TRP HZ2 H 7.460 0.002 1 64 9 9 TRP HZ3 H 7.051 0.002 1 65 9 9 TRP CB C 29.331 0.017 1 66 9 9 TRP N N 127.473 0.2 1 67 9 9 TRP NE1 N 129.283 0.2 1 68 10 10 ASP H H 8.809 0.003 1 69 10 10 ASP HA H 4.683 0.02 1 70 10 10 ASP HB2 H 2.713 0.001 1 71 10 10 ASP HB3 H 2.713 0.001 1 72 10 10 ASP CB C 37.762 0.2 1 73 10 10 ASP N N 125.754 0.2 1 74 11 11 PRO HA H 4.088 0.006 1 75 11 11 PRO HB2 H 1.018 0.002 1 76 11 11 PRO HB3 H 0.729 0.003 1 77 11 11 PRO HD2 H 3.200 0.003 1 78 11 11 PRO HD3 H 1.176 0.003 1 79 11 11 PRO HG2 H 1.527 0.003 1 80 11 11 PRO HG3 H 1.395 0.002 1 81 11 11 PRO CB C 33.175 0.2 1 82 11 11 PRO CD C 49.055 0.2 1 83 11 11 PRO CG C 27.704 0.006 1 84 12 12 VAL H H 8.089 0.002 1 85 12 12 VAL HA H 4.444 0.014 1 86 12 12 VAL HB H 1.830 0.004 1 87 12 12 VAL HG1 H 0.848 0.004 1 88 12 12 VAL HG2 H 0.605 0.002 1 89 12 12 VAL CA C 59.493 0.2 1 90 12 12 VAL CB C 35.316 0.2 1 91 12 12 VAL CG1 C 22.666 0.2 1 92 12 12 VAL CG2 C 20.618 0.2 1 93 12 12 VAL N N 110.146 0.2 1 94 13 13 CYS H H 8.388 0.003 1 95 13 13 CYS HA H 5.216 0.008 1 96 13 13 CYS HB2 H 2.403 0.002 1 97 13 13 CYS HB3 H 1.303 0.002 1 98 13 13 CYS CB C 38.464 0.2 1 99 13 13 CYS N N 120.334 0.2 1 100 14 14 GLY H H 9.584 0.003 1 101 14 14 GLY HA2 H 4.662 0.02 1 102 14 14 GLY HA3 H 4.147 0.006 1 103 14 14 GLY CA C 45.725 0.2 1 104 14 14 GLY N N 116.464 0.2 1 105 15 15 LYS H H 8.808 0.002 1 106 15 15 LYS HA H 4.003 0.006 1 107 15 15 LYS HB2 H 1.999 0.003 2 108 15 15 LYS HB3 H 1.720 0.003 2 109 15 15 LYS HD2 H 1.670 0.002 2 110 15 15 LYS HD3 H 1.611 0.002 2 111 15 15 LYS HE2 H 2.977 0.003 1 112 15 15 LYS HE3 H 2.977 0.003 1 113 15 15 LYS HG2 H 1.232 0.004 1 114 15 15 LYS HG3 H 1.232 0.004 1 115 15 15 LYS HZ H 7.570 0.002 1 116 15 15 LYS CA C 59.119 0.2 1 117 15 15 LYS CB C 32.338 0.006 1 118 15 15 LYS CD C 29.377 0.006 1 119 15 15 LYS CE C 41.940 0.2 1 120 15 15 LYS CG C 26.668 0.2 1 121 15 15 LYS N N 121.899 0.2 1 122 16 16 ASP H H 8.290 0.003 1 123 16 16 ASP HA H 4.427 0.013 1 124 16 16 ASP HB2 H 3.014 0.008 2 125 16 16 ASP HB3 H 2.694 0.005 2 126 16 16 ASP CB C 39.904 0.012 1 127 16 16 ASP N N 116.223 0.2 1 128 17 17 GLY H H 8.215 0.003 1 129 17 17 GLY HA2 H 4.127 0.009 2 130 17 17 GLY HA3 H 3.712 0.002 2 131 17 17 GLY CA C 45.848 0.2 1 132 17 17 GLY N N 108.696 0.2 1 133 18 18 LYS H H 7.881 0.003 1 134 18 18 LYS HA H 4.389 0.015 1 135 18 18 LYS HB2 H 1.774 0.002 2 136 18 18 LYS HB3 H 1.411 0.007 2 137 18 18 LYS HD2 H 1.543 0.003 2 138 18 18 LYS HD3 H 1.473 0.003 2 139 18 18 LYS HE2 H 2.791 0.002 1 140 18 18 LYS HE3 H 2.791 0.002 1 141 18 18 LYS HG2 H 1.106 0.001 2 142 18 18 LYS HG3 H 0.928 0.002 2 143 18 18 LYS HZ H 7.429 0.002 1 144 18 18 LYS CB C 33.631 0.035 1 145 18 18 LYS CD C 29.032 0.012 1 146 18 18 LYS CE C 42.303 0.2 1 147 18 18 LYS CG C 25.498 0.2 1 148 18 18 LYS N N 121.746 0.2 1 149 19 19 THR H H 8.285 0.002 1 150 19 19 THR HA H 4.888 0.026 1 151 19 19 THR HB H 3.995 0.005 1 152 19 19 THR HG2 H 1.137 0.002 1 153 19 19 THR CB C 69.623 0.2 1 154 19 19 THR CG2 C 23.693 0.2 1 155 19 19 THR N N 121.680 0.2 1 156 20 20 TYR H H 9.317 0.002 1 157 20 20 TYR HA H 4.523 0.018 1 158 20 20 TYR HB2 H 2.570 0.002 1 159 20 20 TYR HB3 H 2.893 0.002 1 160 20 20 TYR HD1 H 6.977 0.002 1 161 20 20 TYR HD2 H 6.977 0.002 1 162 20 20 TYR HE1 H 7.143 0.004 1 163 20 20 TYR HE2 H 7.143 0.004 1 164 20 20 TYR CB C 41.694 0.2 1 165 20 20 TYR N N 127.846 0.2 1 166 21 21 SER H H 9.090 0.001 1 167 21 21 SER HA H 3.839 0.005 1 168 21 21 SER HB2 H 4.064 0.006 2 169 21 21 SER HB3 H 3.911 0.004 2 170 21 21 SER CA C 62.009 0.2 1 171 21 21 SER CB C 63.542 0.012 1 172 21 21 SER N N 116.925 0.2 1 173 22 22 ASN H H 7.367 0.003 1 174 22 22 ASN HA H 4.843 0.029 1 175 22 22 ASN HB2 H 3.462 0.003 1 176 22 22 ASN HB3 H 3.029 0.003 1 177 22 22 ASN HD21 H 8.577 0.003 2 178 22 22 ASN HD22 H 6.640 0.003 2 179 22 22 ASN CB C 40.053 0.003 1 180 22 22 ASN N N 105.645 0.2 1 181 22 22 ASN ND2 N 117.018 0.003 1 182 23 23 LEU H H 8.799 0.002 1 183 23 23 LEU HA H 3.875 0.004 1 184 23 23 LEU HB2 H 1.665 0.001 2 185 23 23 LEU HB3 H 1.576 0.004 2 186 23 23 LEU HD1 H 0.923 0.003 2 187 23 23 LEU HD2 H 0.876 0.003 2 188 23 23 LEU HG H 1.728 0.003 1 189 23 23 LEU CA C 57.632 0.2 1 190 23 23 LEU CB C 42.888 0.011 1 191 23 23 LEU CD1 C 24.656 0.2 1 192 23 23 LEU CD2 C 25.241 0.2 1 193 23 23 LEU CG C 26.540 0.2 1 194 23 23 LEU N N 118.783 0.2 1 195 24 24 CYS H H 8.175 0.004 1 196 24 24 CYS HA H 4.149 0.005 1 197 24 24 CYS HB2 H 3.211 0.002 2 198 24 24 CYS HB3 H 2.743 0.002 2 199 24 24 CYS CB C 35.094 0.012 1 200 24 24 CYS N N 119.522 0.2 1 201 25 25 TRP H H 7.594 0.002 1 202 25 25 TRP HA H 4.384 0.010 1 203 25 25 TRP HB2 H 3.767 0.004 1 204 25 25 TRP HB3 H 3.236 0.006 1 205 25 25 TRP HD1 H 7.366 0.004 1 206 25 25 TRP HE1 H 9.787 0.002 1 207 25 25 TRP HH2 H 7.181 0.001 1 208 25 25 TRP HZ2 H 7.273 0.2 1 209 25 25 TRP HZ3 H 7.866 0.002 1 210 25 25 TRP CA C 59.903 0.2 1 211 25 25 TRP CB C 30.471 0.012 1 212 25 25 TRP N N 120.436 0.2 1 213 25 25 TRP NE1 N 127.891 0.2 1 214 26 26 LEU H H 7.315 0.002 1 215 26 26 LEU HA H 2.947 0.003 1 216 26 26 LEU HB2 H 1.765 0.004 1 217 26 26 LEU HB3 H 0.985 0.002 1 218 26 26 LEU HD1 H 0.349 0.003 1 219 26 26 LEU HD2 H 0.608 0.003 1 220 26 26 LEU HG H 1.325 0.004 1 221 26 26 LEU CA C 58.604 0.2 1 222 26 26 LEU CB C 41.361 0.005 1 223 26 26 LEU CD1 C 26.294 0.2 1 224 26 26 LEU CD2 C 26.949 0.2 1 225 26 26 LEU CG C 25.838 0.2 1 226 26 26 LEU N N 122.316 0.2 1 227 27 27 ASN H H 8.448 0.001 1 228 27 27 ASN HA H 4.422 0.008 1 229 27 27 ASN HB2 H 2.907 0.003 2 230 27 27 ASN HB3 H 2.773 0.008 2 231 27 27 ASN HD21 H 7.495 0.001 1 232 27 27 ASN HD22 H 6.595 0.002 1 233 27 27 ASN CB C 37.692 0.023 1 234 27 27 ASN N N 117.671 0.2 1 235 27 27 ASN ND2 N 110.283 0.015 1 236 28 28 GLU H H 8.378 0.002 1 237 28 28 GLU HA H 4.046 0.006 1 238 28 28 GLU HB2 H 2.303 0.003 2 239 28 28 GLU HB3 H 2.169 0.003 2 240 28 28 GLU HG2 H 2.573 0.004 2 241 28 28 GLU HG3 H 2.534 0.004 2 242 28 28 GLU CA C 58.779 0.2 1 243 28 28 GLU CB C 27.915 0.006 1 244 28 28 GLU CG C 33.397 0.2 1 245 28 28 GLU N N 120.846 0.2 1 246 29 29 ALA H H 7.547 0.003 1 247 29 29 ALA HA H 4.348 0.014 1 248 29 29 ALA HB H 1.659 0.002 1 249 29 29 ALA CA C 53.186 0.2 1 250 29 29 ALA CB C 19.483 0.2 1 251 29 29 ALA N N 120.385 0.2 1 252 30 30 GLY H H 7.797 0.001 1 253 30 30 GLY HA2 H 3.939 0.009 2 254 30 30 GLY HA3 H 3.829 0.001 2 255 30 30 GLY CA C 46.165 0.011 1 256 30 30 GLY N N 105.931 0.2 1 257 31 31 VAL H H 6.628 0.002 1 258 31 31 VAL HA H 4.089 0.007 1 259 31 31 VAL HB H 1.738 0.003 1 260 31 31 VAL HG1 H 0.903 0.002 1 261 31 31 VAL HG2 H 1.085 0.002 1 262 31 31 VAL CA C 62.805 0.2 1 263 31 31 VAL CB C 34.088 0.2 1 264 31 31 VAL CG1 C 20.197 0.2 1 265 31 31 VAL CG2 C 21.098 0.2 1 266 31 31 VAL N N 116.259 0.2 1 267 32 32 GLY H H 8.548 0.2 1 268 32 32 GLY HA2 H 3.914 0.007 1 269 32 32 GLY HA3 H 3.674 0.004 1 270 32 32 GLY CA C 44.596 0.012 1 271 32 32 GLY N N 110.195 0.2 1 272 33 33 LEU H H 8.635 0.002 1 273 33 33 LEU HA H 3.953 0.005 1 274 33 33 LEU HB2 H 1.799 0.002 2 275 33 33 LEU HB3 H 1.222 0.002 2 276 33 33 LEU HD1 H 0.602 0.002 1 277 33 33 LEU HD2 H 0.786 0.003 1 278 33 33 LEU HG H 1.042 0.002 1 279 33 33 LEU CA C 55.901 0.2 1 280 33 33 LEU CB C 43.028 0.012 1 281 33 33 LEU CD1 C 24.574 0.2 1 282 33 33 LEU CD2 C 26.025 0.2 1 283 33 33 LEU CG C 27.090 0.2 1 284 33 33 LEU N N 124.225 0.2 1 285 34 34 ASP H H 9.101 0.003 1 286 34 34 ASP HA H 4.840 0.034 1 287 34 34 ASP HB2 H 2.441 0.003 1 288 34 34 ASP HB3 H 2.062 0.001 1 289 34 34 ASP CB C 41.361 0.005 1 290 34 34 ASP N N 126.149 0.2 1 291 35 35 HIS H H 7.362 0.002 1 292 35 35 HIS HA H 4.860 0.031 1 293 35 35 HIS HB2 H 3.503 0.003 2 294 35 35 HIS HB3 H 3.272 0.001 2 295 35 35 HIS HD2 H 8.466 0.002 1 296 35 35 HIS HE1 H 7.196 0.004 1 297 35 35 HIS CB C 30.232 0.006 1 298 35 35 HIS N N 106.201 0.2 1 299 36 36 GLU H H 9.310 0.002 1 300 36 36 GLU HA H 4.234 0.008 1 301 36 36 GLU HB2 H 2.312 0.003 2 302 36 36 GLU HB3 H 2.111 0.004 2 303 36 36 GLU HG2 H 2.622 0.002 2 304 36 36 GLU HG3 H 2.483 0.004 2 305 36 36 GLU CA C 57.422 0.2 1 306 36 36 GLU CB C 28.810 0.012 1 307 36 36 GLU CG C 33.269 0.011 1 308 36 36 GLU N N 120.480 0.2 1 309 37 37 GLY H H 8.175 0.002 1 310 37 37 GLY HA2 H 4.504 0.023 2 311 37 37 GLY HA3 H 3.503 0.004 2 312 37 37 GLY CA C 44.561 0.2 1 313 37 37 GLY N N 115.206 0.2 1 314 38 38 GLU H H 8.090 0.003 1 315 38 38 GLU HA H 3.890 0.005 1 316 38 38 GLU HB2 H 2.060 0.006 2 317 38 38 GLU HB3 H 1.907 0.002 2 318 38 38 GLU HG2 H 2.399 0.003 1 319 38 38 GLU HG3 H 2.399 0.003 1 320 38 38 GLU CA C 55.947 0.2 1 321 38 38 GLU CB C 29.313 0.2 1 322 38 38 GLU CG C 33.865 0.2 1 323 38 38 GLU N N 111.892 0.2 1 324 39 39 CYS H H 8.266 0.002 1 325 39 39 CYS HA H 4.430 0.009 1 326 39 39 CYS HB2 H 2.978 0.002 2 327 39 39 CYS HB3 H 2.489 0.002 2 328 39 39 CYS CB C 37.341 0.012 1 329 39 39 CYS N N 118.395 0.2 1 stop_ save_