data_16703 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SPI2 ; _BMRB_accession_number 16703 _BMRB_flat_file_name bmr16703.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 Lenarcic Martina . . 2 Kludkiewicz Barbara . . 3 Nowicka Ursula . . 4 Grzelak Krystina . . 5 Zagorski-Ostoja Wlodzimierz . . 6 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" 204 "13C chemical shifts" 111 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16704 SPI2(T7Y) 16705 SPI2(T7A) 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 Lenarcic Martina . . 2 Grzelak Krystina . . 3 Zhukov Igor . . 4 Zagorski-Ostoja Wlodzimierz . . 5 Nowicka Ursula . . 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label spi2 $spi2 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_spi2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common spi2 _Molecular_mass 5033.501 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'protease inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; EAAVCTTEWDPVCGKDGKTY SNLCWLNEAGVGLDHEGECH HHHHH ; 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 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 16704 "SPI2 (T7Y)" 88.89 45 97.50 97.50 3.03e-18 BMRB 16705 "SPI2 (T7A)" 88.89 45 97.50 97.50 1.52e-18 BMRB 19085 GmSPI_2 86.67 40 100.00 100.00 2.62e-19 PDB 2M5X "Novel Method Of Protein Purification For Structural Research. Example Of Ultra High Resolution Structure Of Spi-2 Inhibitor By " 86.67 40 100.00 100.00 2.62e-19 PDB 4HGU "Crystal Structure Of Galleria Mellonella Silk Protease Inhibitor 2" 86.67 40 100.00 100.00 2.62e-19 GB AAK48526 "silk protease inhibitor 2 precursor [Galleria mellonella]" 82.22 58 100.00 100.00 1.08e-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 $spi2 'greater wax moth' 7137 Eukaryota 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 $spi2 '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 $spi2 1.2 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_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 _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 3.915 0.02 1 2 1 1 GLU HB2 H 2.011 0.004 1 3 1 1 GLU HB3 H 2.011 0.004 1 4 1 1 GLU HG2 H 2.407 0.002 1 5 1 1 GLU HG3 H 2.407 0.002 1 6 1 1 GLU CB C 28.693 0.2 1 7 1 1 GLU CG C 31.921 0.2 1 8 2 2 ALA H H 8.563 0.004 1 9 2 2 ALA HA H 4.198 0.004 1 10 2 2 ALA HB H 1.224 0.004 1 11 2 2 ALA CA C 52.272 0.2 1 12 2 2 ALA CB C 19.191 0.2 1 13 2 2 ALA N N 127.199 0.2 1 14 3 3 ALA H H 8.197 0.003 1 15 3 3 ALA HA H 4.162 0.007 1 16 3 3 ALA HB H 1.190 0.003 1 17 3 3 ALA CA C 52.009 0.2 1 18 3 3 ALA CB C 19.315 0.2 1 19 3 3 ALA N N 124.191 0.2 1 20 4 4 VAL H H 8.014 0.003 1 21 4 4 VAL HA H 3.834 0.003 1 22 4 4 VAL HB H 1.819 0.005 1 23 4 4 VAL HG1 H 0.731 0.002 2 24 4 4 VAL HG2 H 0.740 0.006 2 25 4 4 VAL CA C 62.114 0.2 1 26 4 4 VAL CB C 32.606 0.2 1 27 4 4 VAL CG1 C 21.065 0.2 1 28 4 4 VAL CG2 C 20.338 0.2 1 29 4 4 VAL N N 119.993 0.2 1 30 5 5 CYS H H 7.557 0.002 1 31 5 5 CYS HA H 4.507 0.001 1 32 5 5 CYS HB2 H 0.488 0.003 1 33 5 5 CYS HB3 H 1.891 0.003 1 34 5 5 CYS CB C 34.880 0.001 1 35 5 5 CYS N N 121.625 0.2 1 36 6 6 THR H H 8.487 0.004 1 37 6 6 THR HA H 4.655 0.02 1 38 6 6 THR HG2 H 1.400 0.002 1 39 6 6 THR CG2 C 18.456 0.2 1 40 7 7 THR H H 8.274 0.001 1 41 7 7 THR HA H 4.518 0.02 1 42 7 7 THR HB H 4.441 0.009 1 43 7 7 THR HG2 H 1.140 0.008 1 44 7 7 THR CA C 60.712 0.2 1 45 7 7 THR CB C 70.885 0.2 1 46 7 7 THR CG2 C 21.008 0.2 1 47 7 7 THR N N 112.339 0.2 1 48 8 8 GLU H H 7.488 0.001 1 49 8 8 GLU HA H 3.982 0.002 1 50 8 8 GLU HB2 H 1.947 0.001 1 51 8 8 GLU HB3 H 1.841 0.006 1 52 8 8 GLU HG2 H 2.355 0.002 1 53 8 8 GLU HG3 H 2.250 0.005 1 54 8 8 GLU CA C 57.002 0.2 1 55 8 8 GLU CB C 28.544 0.003 1 56 8 8 GLU CG C 32.621 0.001 1 57 8 8 GLU N N 120.013 0.2 1 58 9 9 TRP H H 8.727 0.001 1 59 9 9 TRP HA H 4.848 0.003 1 60 9 9 TRP HB2 H 3.083 0.004 1 61 9 9 TRP HB3 H 3.273 0.001 1 62 9 9 TRP HD1 H 7.109 0.002 1 63 9 9 TRP HE1 H 10.051 0.001 1 64 9 9 TRP HE3 H 7.618 0.001 1 65 9 9 TRP HH2 H 6.993 0.003 1 66 9 9 TRP HZ2 H 7.338 0.001 1 67 9 9 TRP HZ3 H 6.930 0.001 1 68 9 9 TRP CA C 56.549 0.2 1 69 9 9 TRP CB C 29.206 0.2 1 70 9 9 TRP CD1 C 128.121 0.2 1 71 9 9 TRP CE3 C 121.489 0.2 1 72 9 9 TRP CH2 C 124.440 0.2 1 73 9 9 TRP CZ2 C 114.292 0.2 1 74 9 9 TRP CZ3 C 121.793 0.2 1 75 9 9 TRP N N 127.379 0.2 1 76 9 9 TRP NE1 N 129.241 0.2 1 77 10 10 ASP H H 8.692 0.001 1 78 10 10 ASP HA H 4.564 0.004 1 79 10 10 ASP HB2 H 2.592 0.007 1 80 10 10 ASP HB3 H 2.592 0.007 1 81 10 10 ASP CA C 51.578 0.2 1 82 10 10 ASP CB C 37.672 0.2 1 83 10 10 ASP N N 125.690 0.2 1 84 11 11 PRO HA H 3.967 0.003 1 85 11 11 PRO HB2 H 0.890 0.004 1 86 11 11 PRO HB3 H 0.595 0.004 1 87 11 11 PRO HD2 H 3.075 0.003 1 88 11 11 PRO HD3 H 1.035 0.003 1 89 11 11 PRO HG2 H 1.403 0.001 1 90 11 11 PRO HG3 H 1.280 0.002 1 91 11 11 PRO CA C 62.800 0.2 1 92 11 11 PRO CB C 33.191 0.001 1 93 11 11 PRO CD C 49.043 0.001 1 94 11 11 PRO CG C 27.714 0.2 1 95 12 12 VAL H H 7.969 0.004 1 96 12 12 VAL HA H 4.326 0.003 1 97 12 12 VAL HB H 1.705 0.005 1 98 12 12 VAL HG1 H 0.722 0.002 1 99 12 12 VAL HG2 H 0.479 0.001 1 100 12 12 VAL CA C 59.495 0.2 1 101 12 12 VAL CB C 35.295 0.2 1 102 12 12 VAL CG1 C 22.656 0.2 1 103 12 12 VAL CG2 C 20.670 0.2 1 104 12 12 VAL N N 109.977 0.2 1 105 13 13 CYS H H 8.271 0.001 1 106 13 13 CYS HA H 5.093 0.003 1 107 13 13 CYS HB2 H 2.281 0.003 1 108 13 13 CYS HB3 H 1.164 0.002 1 109 13 13 CYS CA C 53.832 0.2 1 110 13 13 CYS CB C 38.435 0.001 1 111 13 13 CYS N N 120.135 0.2 1 112 14 14 GLY H H 9.469 0.001 1 113 14 14 GLY HA2 H 4.031 0.001 1 114 14 14 GLY HA3 H 4.552 0.005 1 115 14 14 GLY CA C 45.763 0.2 1 116 14 14 GLY N N 116.365 0.2 1 117 15 15 LYS H H 8.703 0.003 1 118 15 15 LYS HA H 3.883 0.002 1 119 15 15 LYS HB2 H 1.595 0.001 1 120 15 15 LYS HB3 H 1.876 0.003 1 121 15 15 LYS HD2 H 1.477 0.002 2 122 15 15 LYS HD3 H 1.544 0.001 2 123 15 15 LYS HE2 H 2.853 0.003 1 124 15 15 LYS HE3 H 2.853 0.003 1 125 15 15 LYS HG2 H 1.115 0.002 1 126 15 15 LYS HG3 H 1.100 0.001 1 127 15 15 LYS HZ H 7.456 0.002 1 128 15 15 LYS CA C 59.116 0.2 1 129 15 15 LYS CB C 32.331 0.001 1 130 15 15 LYS CD C 29.226 0.001 1 131 15 15 LYS CG C 26.675 0.001 1 132 15 15 LYS N N 121.851 0.2 1 133 16 16 ASP H H 8.170 0.002 1 134 16 16 ASP HA H 4.311 0.003 1 135 16 16 ASP HB2 H 2.572 0.005 2 136 16 16 ASP HB3 H 2.884 0.004 2 137 16 16 ASP CA C 55.681 0.2 1 138 16 16 ASP CB C 39.753 0.2 1 139 16 16 ASP N N 116.171 0.2 1 140 17 17 GLY H H 8.097 0.002 1 141 17 17 GLY HA2 H 3.590 0.007 1 142 17 17 GLY HA3 H 4.010 0.004 1 143 17 17 GLY CA C 45.767 0.001 1 144 17 17 GLY N N 108.564 0.2 1 145 18 18 LYS H H 7.770 0.002 1 146 18 18 LYS HA H 4.277 0.002 1 147 18 18 LYS HB2 H 1.283 0.001 1 148 18 18 LYS HB3 H 1.654 0.003 1 149 18 18 LYS HD2 H 1.342 0.004 2 150 18 18 LYS HD3 H 1.420 0.002 2 151 18 18 LYS HE2 H 2.666 0.003 1 152 18 18 LYS HE3 H 2.666 0.003 1 153 18 18 LYS HG2 H 0.803 0.002 2 154 18 18 LYS HG3 H 0.978 0.001 2 155 18 18 LYS HZ H 7.316 0.002 1 156 18 18 LYS CA C 55.078 0.2 1 157 18 18 LYS CB C 33.563 0.001 1 158 18 18 LYS CD C 28.889 0.001 1 159 18 18 LYS CE C 42.056 0.2 1 160 18 18 LYS CG C 25.472 0.001 1 161 18 18 LYS N N 121.705 0.2 1 162 19 19 THR H H 8.185 0.004 1 163 19 19 THR HA H 4.731 0.004 1 164 19 19 THR HB H 3.866 0.007 1 165 19 19 THR HG2 H 1.015 0.004 1 166 19 19 THR CA C 62.667 0.2 1 167 19 19 THR CB C 69.475 0.2 1 168 19 19 THR CG2 C 23.686 0.2 1 169 19 19 THR N N 121.578 0.2 1 170 20 20 TYR H H 9.204 0.001 1 171 20 20 TYR HA H 4.409 0.001 1 172 20 20 TYR HB2 H 2.443 0.004 1 173 20 20 TYR HB3 H 2.773 0.003 1 174 20 20 TYR HD1 H 6.854 0.001 1 175 20 20 TYR CA C 57.204 0.2 1 176 20 20 TYR CB C 41.719 0.001 1 177 20 20 TYR CD1 C 133.262 0.2 1 178 21 21 SER H H 8.990 0.2 1 179 21 21 SER HA H 3.719 0.002 1 180 21 21 SER HB2 H 3.798 0.004 2 181 21 21 SER HB3 H 3.947 0.004 2 182 21 21 SER CA C 61.937 0.2 1 183 21 21 SER CB C 63.384 0.001 1 184 21 21 SER N N 116.869 0.2 1 185 22 22 ASN H H 7.245 0.001 1 186 22 22 ASN HA H 4.697 0.02 1 187 22 22 ASN HB2 H 3.334 0.003 1 188 22 22 ASN HB3 H 2.900 0.001 1 189 22 22 ASN HD21 H 8.458 0.02 1 190 22 22 ASN HD22 H 6.514 0.003 1 191 22 22 ASN CA C 52.886 0.2 1 192 22 22 ASN CB C 39.989 0.001 1 193 22 22 ASN N N 105.510 0.2 1 194 22 22 ASN ND2 N 116.904 0.2 1 195 23 23 LEU H H 8.686 0.001 1 196 23 23 LEU HA H 3.752 0.003 1 197 23 23 LEU HB2 H 1.448 0.005 1 198 23 23 LEU HB3 H 1.542 0.001 1 199 23 23 LEU HD1 H 0.745 0.004 1 200 23 23 LEU HD2 H 0.800 0.001 1 201 23 23 LEU HG H 1.597 0.003 1 202 23 23 LEU CA C 57.494 0.2 1 203 23 23 LEU CB C 42.819 0.2 1 204 23 23 LEU CD1 C 25.227 0.2 1 205 23 23 LEU CD2 C 24.624 0.2 1 206 23 23 LEU CG C 26.547 0.2 1 207 23 23 LEU N N 118.677 0.2 1 208 24 24 CYS H H 8.056 0.001 1 209 24 24 CYS HA H 4.027 0.001 1 210 24 24 CYS HB2 H 3.089 0.001 1 211 24 24 CYS HB3 H 2.611 0.003 1 212 24 24 CYS CA C 60.547 0.2 1 213 24 24 CYS CB C 35.034 0.2 1 214 24 24 CYS N N 119.408 0.2 1 215 25 25 TRP H H 7.480 0.003 1 216 25 25 TRP HA H 4.263 0.006 1 217 25 25 TRP HB2 H 3.646 0.002 1 218 25 25 TRP HB3 H 3.121 0.005 1 219 25 25 TRP HD1 H 7.240 0.001 1 220 25 25 TRP HE1 H 9.668 0.001 1 221 25 25 TRP HE3 H 7.742 0.003 1 222 25 25 TRP HH2 H 7.128 0.005 1 223 25 25 TRP HZ2 H 7.155 0.004 1 224 25 25 TRP HZ3 H 7.056 0.001 1 225 25 25 TRP CA C 59.907 0.2 1 226 25 25 TRP CB C 30.486 0.2 1 227 25 25 TRP CD1 C 128.463 0.2 1 228 25 25 TRP CE3 C 121.231 0.2 1 229 25 25 TRP CH2 C 124.721 0.2 1 230 25 25 TRP CZ2 C 114.999 0.2 1 231 25 25 TRP CZ3 C 122.217 0.2 1 232 25 25 TRP N N 120.460 0.2 1 233 25 25 TRP NE1 N 127.771 0.2 1 234 26 26 LEU H H 7.199 0.003 1 235 26 26 LEU HA H 2.818 0.006 1 236 26 26 LEU HB2 H 1.638 0.006 1 237 26 26 LEU HB3 H 0.856 0.002 1 238 26 26 LEU HD1 H 0.223 0.002 1 239 26 26 LEU HD2 H 0.484 0.001 1 240 26 26 LEU HG H 1.200 0.003 1 241 26 26 LEU CA C 58.654 0.2 1 242 26 26 LEU CB C 41.320 0.2 1 243 26 26 LEU CD1 C 26.326 0.2 1 244 26 26 LEU CD2 C 26.984 0.2 1 245 26 26 LEU CG C 25.793 0.2 1 246 26 26 LEU N N 122.277 0.2 1 247 27 27 ASN H H 8.339 0.02 1 248 27 27 ASN HA H 4.301 0.003 1 249 27 27 ASN HB2 H 2.785 0.004 1 250 27 27 ASN HB3 H 2.649 0.003 1 251 27 27 ASN HD21 H 7.399 0.003 1 252 27 27 ASN HD22 H 6.485 0.001 1 253 27 27 ASN CB C 37.587 0.2 1 254 27 27 ASN N N 117.517 0.2 1 255 27 27 ASN ND2 N 110.298 0.001 1 256 28 28 GLU H H 8.264 0.2 1 257 28 28 GLU HA H 3.923 0.001 1 258 28 28 GLU HB2 H 2.179 0.001 1 259 28 28 GLU HB3 H 2.043 0.001 1 260 28 28 GLU HG2 H 2.404 0.001 2 261 28 28 GLU HG3 H 2.458 0.001 2 262 28 28 GLU CA C 58.686 0.2 1 263 28 28 GLU CB C 27.837 0.2 1 264 28 28 GLU CG C 33.383 0.001 1 265 28 28 GLU N N 120.827 0.2 1 266 29 29 ALA H H 7.426 0.004 1 267 29 29 ALA HA H 4.233 0.004 1 268 29 29 ALA HB H 1.539 0.001 1 269 29 29 ALA CA C 53.135 0.2 1 270 29 29 ALA CB C 19.440 0.2 1 271 29 29 ALA N N 120.234 0.2 1 272 30 30 GLY H H 7.678 0.001 1 273 30 30 GLY HA2 H 3.712 0.02 1 274 30 30 GLY HA3 H 3.814 0.006 1 275 30 30 GLY CA C 46.002 0.2 1 276 30 30 GLY N N 105.842 0.2 1 277 31 31 VAL H H 6.503 0.002 1 278 31 31 VAL HA H 3.965 0.001 1 279 31 31 VAL HB H 1.611 0.006 1 280 31 31 VAL HG1 H 0.965 0.004 1 281 31 31 VAL HG2 H 0.781 0.005 1 282 31 31 VAL CA C 60.902 0.2 1 283 31 31 VAL CB C 34.101 0.2 1 284 31 31 VAL CG1 C 21.102 0.2 1 285 31 31 VAL CG2 C 20.245 0.2 1 286 31 31 VAL N N 116.242 0.2 1 287 32 32 GLY H H 8.454 0.001 1 288 32 32 GLY HA2 H 3.788 0.005 1 289 32 32 GLY HA3 H 3.552 0.005 1 290 32 32 GLY CA C 44.440 0.005 1 291 32 32 GLY N N 110.218 0.2 1 292 33 33 LEU H H 8.536 0.002 1 293 33 33 LEU HA H 3.831 0.001 1 294 33 33 LEU HB2 H 1.098 0.001 1 295 33 33 LEU HB3 H 1.675 0.001 1 296 33 33 LEU HD1 H 0.664 0.006 1 297 33 33 LEU HD2 H 0.476 0.002 1 298 33 33 LEU HG H 0.913 0.002 1 299 33 33 LEU CA C 55.820 0.2 1 300 33 33 LEU CB C 42.970 0.001 1 301 33 33 LEU CD1 C 26.031 0.2 1 302 33 33 LEU CD2 C 24.584 0.2 1 303 33 33 LEU CG C 27.101 0.2 1 304 33 33 LEU N N 124.162 0.2 1 305 34 34 ASP H H 8.985 0.001 1 306 34 34 ASP HA H 4.691 0.001 1 307 34 34 ASP HB2 H 1.938 0.001 2 308 34 34 ASP HB3 H 2.319 0.003 2 309 34 34 ASP CA C 54.865 0.2 1 310 34 34 ASP CB C 41.279 0.001 1 311 34 34 ASP N N 126.095 0.2 1 312 35 35 HIS H H 7.233 0.001 1 313 35 35 HIS HA H 4.711 0.001 1 314 35 35 HIS HB2 H 3.148 0.2 1 315 35 35 HIS HB3 H 3.376 0.002 1 316 35 35 HIS HD2 H 7.064 0.004 1 317 35 35 HIS HE1 H 8.347 0.007 1 318 35 35 HIS CA C 53.939 0.2 1 319 35 35 HIS CB C 30.175 0.2 1 320 35 35 HIS CD2 C 121.405 0.2 1 321 35 35 HIS CE1 C 136.115 0.2 1 322 35 35 HIS N N 106.061 0.2 1 323 36 36 GLU H H 9.205 0.001 1 324 36 36 GLU HA H 4.111 0.002 1 325 36 36 GLU HB2 H 1.982 0.004 2 326 36 36 GLU HB3 H 2.193 0.001 2 327 36 36 GLU HG2 H 2.362 0.002 2 328 36 36 GLU HG3 H 2.501 0.003 2 329 36 36 GLU CA C 57.432 0.2 1 330 36 36 GLU CB C 28.782 0.2 1 331 36 36 GLU CG C 33.183 0.2 1 332 37 37 GLY H H 8.053 0.001 1 333 37 37 GLY HA2 H 3.379 0.001 1 334 37 37 GLY HA3 H 4.398 0.001 1 335 37 37 GLY CA C 44.447 0.001 1 336 37 37 GLY N N 115.066 0.2 1 337 38 38 GLU H H 7.989 0.002 1 338 38 38 GLU HA H 3.765 0.003 1 339 38 38 GLU HB2 H 1.784 0.004 1 340 38 38 GLU HB3 H 1.934 0.001 1 341 38 38 GLU HG2 H 2.272 0.004 1 342 38 38 GLU HG3 H 2.272 0.004 1 343 38 38 GLU CA C 55.837 0.2 1 344 38 38 GLU CB C 29.123 0.001 1 345 38 38 GLU CG C 33.690 0.2 1 346 38 38 GLU N N 111.776 0.2 1 347 39 39 CYS H H 8.162 0.003 1 348 39 39 CYS HA H 4.307 0.002 1 349 39 39 CYS HB2 H 2.367 0.003 2 350 39 39 CYS HB3 H 2.859 0.006 2 351 39 39 CYS CA C 53.393 0.2 1 352 39 39 CYS CB C 37.330 0.001 1 353 39 39 CYS N N 118.303 0.2 1 stop_ save_