data_18896 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF A BI-FUNCTIONAL LYSOZYME-PROTEASE INHIBITOR FROM THE DEFENSE GLAND OF COPTOTERMES FORMOSANUS SHIRAKI SOLDIERS ; _BMRB_accession_number 18896 _BMRB_flat_file_name bmr18896.str _Entry_type original _Submission_date 2012-12-13 _Accession_date 2012-12-13 _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 Negulescu H. . . 2 Guo Y. . . 3 Garner T. P. . 4 Goodwin O. Y. . 5 Henderson G. P. . 6 Laine R. A. . 7 Macnaughtan M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 "13C chemical shifts" 199 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-11-26 original author . stop_ _Original_release_date 2013-11-26 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Bi-Functional Lysozyme-Protease Inhibitor Protein from the Defense Gland of Coptotermes Formosanus Shiraki Soldiers (Isoptera: Rhinotermitidae)' _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 Negulescu H. . . 2 Guo Y. . . 3 Garner T. P. . 4 Goodwin O. Y. . 5 Henderson G. P. . 6 Laine R. A. . 7 Macnaughtan M. A. . stop_ _Journal_abbreviation 'To be Published' _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 'BI-FUNCTIONAL LYSOZYME-PROTEASE INHIBITOR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lyso-Prot_Inhib $Lyso-Prot_Inhib 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_Lyso-Prot_Inhib _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lyso-Prot_Inhib _Molecular_mass 8578.631 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; MAHHHHHHVDDDDKPEDCQL FCPMIYAPICATDGVSQRTF SNPCDLKVYNCWNPDNPYKE VKVGECDDANKPVPI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 VAL 10 ASP 11 ASP 12 ASP 13 ASP 14 LYS 15 PRO 16 GLU 17 ASP 18 CYS 19 GLN 20 LEU 21 PHE 22 CYS 23 PRO 24 MET 25 ILE 26 TYR 27 ALA 28 PRO 29 ILE 30 CYS 31 ALA 32 THR 33 ASP 34 GLY 35 VAL 36 SER 37 GLN 38 ARG 39 THR 40 PHE 41 SER 42 ASN 43 PRO 44 CYS 45 ASP 46 LEU 47 LYS 48 VAL 49 TYR 50 ASN 51 CYS 52 TRP 53 ASN 54 PRO 55 ASP 56 ASN 57 PRO 58 TYR 59 LYS 60 GLU 61 VAL 62 LYS 63 VAL 64 GLY 65 GLU 66 CYS 67 ASP 68 ASP 69 ALA 70 ASN 71 LYS 72 PRO 73 VAL 74 PRO 75 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 PDB 2N17 "Nmr Structure Of A Kazal-type Serine Protease Inhibitor From The Subterranean Termite Defense Gland Of Coptotermes Formosanus S" 100.00 75 100.00 100.00 3.08e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Lyso-Prot_Inhib 'Formosan subterranean termite' 36987 Eukaryota Metazoa Coptotermes Formosanus 'Originally isolated from the defense gland secretion of termite soldiers' 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 $Lyso-Prot_Inhib 'recombinant technology' . Escherichia coli BL21(DE3) pET46 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.0 mM TFP4 protein, 50 mM potassium phosphate, 50 mM sodium chlorid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lyso-Prot_Inhib 1.0 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % '[U-99% 2H]' DSS 0.01 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version 7.8 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version 2.2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALO+ _Saveframe_category software _Name TALO+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PROSAII _Saveframe_category software _Name PROSAII _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task validation stop_ _Details . save_ save_PROCHECK _Saveframe_category software _Name Procheck _Version 3.4.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task validation stop_ _Details . save_ save_MOLPROBITY _Saveframe_category software _Name MolProbity _Version 3.19 loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task validation stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 2.31 loop_ _Vendor _Address _Electronic_address Brunger . . 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VS-700 _Field_strength 700 _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 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_3D_HN(COCA)CB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample save_ save_3D_HNHB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample 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' 0.12 . M pH 6.5 . 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' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '3D 1H-15N TOCSY' '3D HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D HCACO' '3D HCCH-TOCSY' '3D HNHB' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lyso-Prot_Inhib _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 17 17 ASP C C 176.008 0.000 1 2 17 17 ASP CA C 55.019 0.000 1 3 17 17 ASP CB C 41.143 0.000 1 4 18 18 CYS H H 7.975 0.017 1 5 18 18 CYS HA H 4.359 0.016 1 6 18 18 CYS HB2 H 2.521 0.024 2 7 18 18 CYS HB3 H 1.925 0.024 2 8 18 18 CYS C C 175.215 0.000 1 9 18 18 CYS CA C 55.038 0.081 1 10 18 18 CYS CB C 37.007 0.116 1 11 18 18 CYS N N 117.118 0.089 1 12 19 19 GLN H H 7.917 0.005 1 13 19 19 GLN HA H 4.357 0.008 1 14 19 19 GLN HB2 H 1.986 0.004 1 15 19 19 GLN HG2 H 2.259 0.004 2 16 19 19 GLN HG3 H 2.154 0.002 2 17 19 19 GLN HE21 H 7.633 0.006 1 18 19 19 GLN HE22 H 6.913 0.010 1 19 19 19 GLN C C 174.698 0.007 1 20 19 19 GLN CA C 55.433 0.135 1 21 19 19 GLN CB C 28.492 0.137 1 22 19 19 GLN CG C 34.168 0.034 1 23 19 19 GLN CD C 180.609 0.046 1 24 19 19 GLN N N 121.248 0.078 1 25 19 19 GLN NE2 N 113.550 0.199 1 26 20 20 LEU H H 7.357 0.008 1 27 20 20 LEU HA H 4.285 0.020 1 28 20 20 LEU HB2 H 1.427 0.017 2 29 20 20 LEU HB3 H 1.520 0.015 2 30 20 20 LEU HG H 1.453 0.011 1 31 20 20 LEU HD1 H 0.842 0.021 2 32 20 20 LEU HD2 H 0.898 0.014 2 33 20 20 LEU C C 175.951 0.042 1 34 20 20 LEU CA C 55.134 0.046 1 35 20 20 LEU CB C 43.694 0.061 1 36 20 20 LEU CG C 24.817 0.000 1 37 20 20 LEU CD1 C 24.086 0.000 2 38 20 20 LEU CD2 C 25.306 0.050 2 39 20 20 LEU N N 125.048 0.037 1 40 21 21 PHE H H 8.395 0.009 1 41 21 21 PHE HA H 4.610 0.015 1 42 21 21 PHE HB2 H 3.039 0.009 1 43 21 21 PHE HD1 H 7.225 0.009 3 44 21 21 PHE HD2 H 7.225 0.009 3 45 21 21 PHE HE1 H 7.319 0.014 3 46 21 21 PHE HE2 H 7.319 0.014 3 47 21 21 PHE HZ H 7.272 0.020 1 48 21 21 PHE C C 175.273 0.048 1 49 21 21 PHE CA C 57.502 0.085 1 50 21 21 PHE CB C 38.995 0.078 1 51 21 21 PHE CD1 C 133.804 0.000 3 52 21 21 PHE CD2 C 133.804 0.000 3 53 21 21 PHE CE1 C 131.630 0.000 3 54 21 21 PHE CE2 C 131.630 0.000 3 55 21 21 PHE CZ C 129.751 0.000 1 56 21 21 PHE N N 122.619 0.025 1 57 22 22 CYS H H 8.287 0.006 1 58 22 22 CYS HA H 5.109 0.005 1 59 22 22 CYS HB2 H 2.697 0.012 2 60 22 22 CYS HB3 H 3.071 0.019 2 61 22 22 CYS CA C 51.077 0.039 1 62 22 22 CYS CB C 37.940 0.121 1 63 22 22 CYS N N 124.909 0.091 1 64 23 23 PRO HA H 4.429 0.026 1 65 23 23 PRO HB2 H 1.822 0.004 2 66 23 23 PRO HB3 H 2.369 0.009 2 67 23 23 PRO HG2 H 1.943 0.076 2 68 23 23 PRO HG3 H 2.050 0.030 2 69 23 23 PRO HD2 H 3.635 0.006 2 70 23 23 PRO HD3 H 3.803 0.011 2 71 23 23 PRO C C 176.763 0.022 1 72 23 23 PRO CA C 62.839 0.000 1 73 23 23 PRO CB C 32.497 0.257 1 74 23 23 PRO CG C 27.471 0.097 1 75 23 23 PRO CD C 50.744 0.031 1 76 24 24 MET H H 8.716 0.003 1 77 24 24 MET HA H 4.485 0.002 1 78 24 24 MET HB2 H 1.964 0.002 2 79 24 24 MET HB3 H 2.169 0.002 2 80 24 24 MET HG2 H 2.639 0.003 2 81 24 24 MET HG3 H 2.563 0.019 2 82 24 24 MET C C 175.364 0.000 1 83 24 24 MET CA C 55.120 0.139 1 84 24 24 MET CB C 30.795 0.013 1 85 24 24 MET N N 124.165 0.041 1 86 25 25 ILE H H 7.302 0.005 1 87 25 25 ILE HA H 4.277 0.002 1 88 25 25 ILE HB H 1.720 0.010 1 89 25 25 ILE C C 174.593 0.011 1 90 25 25 ILE CA C 59.969 0.020 1 91 25 25 ILE CB C 41.183 0.085 1 92 25 25 ILE N N 123.679 0.101 1 93 26 26 TYR H H 8.954 0.011 1 94 26 26 TYR HA H 4.882 0.004 1 95 26 26 TYR HB2 H 3.089 0.005 2 96 26 26 TYR HB3 H 2.912 0.006 2 97 26 26 TYR HD1 H 7.222 0.005 3 98 26 26 TYR HD2 H 7.222 0.005 3 99 26 26 TYR HE1 H 6.794 0.006 3 100 26 26 TYR HE2 H 6.794 0.006 3 101 26 26 TYR C C 173.845 0.000 1 102 26 26 TYR CA C 58.110 0.089 1 103 26 26 TYR CB C 38.114 0.115 1 104 26 26 TYR CD1 C 131.837 0.000 3 105 26 26 TYR CD2 C 131.837 0.000 3 106 26 26 TYR CE1 C 118.133 0.000 3 107 26 26 TYR CE2 C 118.133 0.000 3 108 26 26 TYR N N 130.535 0.045 1 109 27 27 ALA H H 8.831 0.004 1 110 27 27 ALA HA H 4.502 0.002 1 111 27 27 ALA CA C 50.386 0.119 1 112 27 27 ALA CB C 19.291 0.000 1 113 27 27 ALA N N 134.254 0.045 1 114 28 28 PRO C C 177.188 0.000 1 115 28 28 PRO CA C 62.637 0.119 1 116 28 28 PRO CB C 33.066 0.241 1 117 29 29 ILE H H 8.232 0.007 1 118 29 29 ILE HA H 4.657 0.004 1 119 29 29 ILE HB H 1.840 0.009 1 120 29 29 ILE HG2 H 0.923 0.004 1 121 29 29 ILE C C 173.065 0.092 1 122 29 29 ILE CA C 59.528 0.079 1 123 29 29 ILE CB C 42.411 0.051 1 124 29 29 ILE N N 115.079 0.113 1 125 30 30 CYS H H 8.856 0.003 1 126 30 30 CYS HA H 5.278 0.003 1 127 30 30 CYS HB3 H 2.772 0.005 1 128 30 30 CYS C C 173.485 0.054 1 129 30 30 CYS CA C 55.083 0.030 1 130 30 30 CYS CB C 41.360 0.056 1 131 30 30 CYS N N 124.230 0.066 1 132 31 31 ALA H H 9.396 0.004 1 133 31 31 ALA HA H 5.529 0.003 1 134 31 31 ALA HB H 1.454 0.003 1 135 31 31 ALA C C 174.444 0.029 1 136 31 31 ALA CA C 50.708 0.087 1 137 31 31 ALA CB C 25.127 0.029 1 138 31 31 ALA N N 134.726 0.065 1 139 32 32 THR H H 9.290 0.005 1 140 32 32 THR HA H 5.803 0.002 1 141 32 32 THR HB H 4.070 0.003 1 142 32 32 THR HG2 H 1.163 0.012 1 143 32 32 THR C C 172.368 0.012 1 144 32 32 THR CA C 58.950 0.053 1 145 32 32 THR CB C 71.845 0.156 1 146 32 32 THR CG2 C 19.416 0.000 1 147 32 32 THR N N 113.454 0.056 1 148 33 33 ASP H H 8.102 0.007 1 149 33 33 ASP HA H 4.666 0.010 1 150 33 33 ASP HB2 H 2.670 0.004 1 151 33 33 ASP C C 176.958 0.070 1 152 33 33 ASP CA C 53.170 0.059 1 153 33 33 ASP CB C 39.623 0.066 1 154 33 33 ASP N N 130.509 0.061 1 155 34 34 GLY H H 8.888 0.003 1 156 34 34 GLY HA2 H 4.486 0.003 2 157 34 34 GLY HA3 H 3.532 0.006 2 158 34 34 GLY C C 173.766 0.021 1 159 34 34 GLY CA C 45.052 0.070 1 160 34 34 GLY N N 112.582 0.083 1 161 35 35 VAL H H 8.489 0.005 1 162 35 35 VAL HA H 4.081 0.006 1 163 35 35 VAL HB H 2.154 0.006 1 164 35 35 VAL HG1 H 0.933 0.007 2 165 35 35 VAL HG2 H 0.814 0.009 2 166 35 35 VAL C C 176.290 0.063 1 167 35 35 VAL CA C 64.495 0.091 1 168 35 35 VAL CB C 34.549 0.062 1 169 35 35 VAL CG1 C 21.281 0.025 2 170 35 35 VAL CG2 C 21.137 0.000 2 171 35 35 VAL N N 123.201 0.046 1 172 36 36 SER H H 9.621 0.012 1 173 36 36 SER HA H 4.832 0.005 1 174 36 36 SER C C 173.673 0.030 1 175 36 36 SER CA C 57.666 0.071 1 176 36 36 SER CB C 65.175 0.065 1 177 36 36 SER N N 119.781 0.035 1 178 37 37 GLN H H 8.768 0.003 1 179 37 37 GLN HA H 5.616 0.003 1 180 37 37 GLN HB2 H 1.984 0.009 2 181 37 37 GLN HB3 H 2.269 0.016 2 182 37 37 GLN HG2 H 2.435 0.009 2 183 37 37 GLN HG3 H 2.249 0.015 2 184 37 37 GLN HE21 H 6.740 0.011 1 185 37 37 GLN HE22 H 7.410 0.010 1 186 37 37 GLN C C 175.481 0.176 1 187 37 37 GLN CA C 54.866 0.043 1 188 37 37 GLN CB C 31.027 0.179 1 189 37 37 GLN CG C 34.318 0.086 1 190 37 37 GLN N N 123.327 0.083 1 191 37 37 GLN NE2 N 111.022 0.133 1 192 38 38 ARG H H 9.277 0.004 1 193 38 38 ARG HA H 4.472 0.005 1 194 38 38 ARG HB2 H 1.399 0.013 2 195 38 38 ARG HB3 H 1.287 0.008 2 196 38 38 ARG HG2 H 1.068 0.005 2 197 38 38 ARG HG3 H 0.711 0.004 2 198 38 38 ARG HD2 H 2.472 0.006 1 199 38 38 ARG C C 174.120 0.055 1 200 38 38 ARG CA C 55.343 0.128 1 201 38 38 ARG CB C 34.970 0.147 1 202 38 38 ARG N N 124.252 0.091 1 203 39 39 THR H H 8.629 0.008 1 204 39 39 THR HA H 5.049 0.005 1 205 39 39 THR HB H 3.971 0.004 1 206 39 39 THR HG2 H 1.186 0.010 1 207 39 39 THR C C 175.440 0.043 1 208 39 39 THR CA C 62.660 0.037 1 209 39 39 THR CB C 69.547 0.119 1 210 39 39 THR CG2 C 24.116 0.000 1 211 39 39 THR N N 124.951 0.084 1 212 40 40 PHE H H 9.398 0.009 1 213 40 40 PHE HA H 4.611 0.004 1 214 40 40 PHE HB2 H 2.617 0.005 2 215 40 40 PHE HB3 H 2.974 0.005 2 216 40 40 PHE C C 176.032 0.078 1 217 40 40 PHE CA C 57.522 0.018 1 218 40 40 PHE CB C 42.105 0.029 1 219 40 40 PHE N N 129.055 0.077 1 220 41 41 SER H H 9.660 0.009 1 221 41 41 SER HA H 4.072 0.004 1 222 41 41 SER HB2 H 3.996 0.005 1 223 41 41 SER C C 171.980 0.037 1 224 41 41 SER CA C 62.144 0.180 1 225 41 41 SER CB C 63.614 0.068 1 226 41 41 SER N N 119.331 0.037 1 227 42 42 ASN H H 7.516 0.007 1 228 42 42 ASN HA H 5.146 0.002 1 229 42 42 ASN HB2 H 3.317 0.009 2 230 42 42 ASN HB3 H 2.922 0.011 2 231 42 42 ASN HD21 H 7.825 0.005 1 232 42 42 ASN HD22 H 7.109 0.007 1 233 42 42 ASN C C 174.058 0.000 1 234 42 42 ASN CA C 52.485 0.001 1 235 42 42 ASN CB C 38.110 0.167 1 236 42 42 ASN N N 109.995 0.083 1 237 42 42 ASN ND2 N 118.259 0.096 1 238 43 43 PRO C C 178.060 0.000 1 239 43 43 PRO CA C 65.816 0.000 1 240 44 44 CYS H H 8.246 0.008 1 241 44 44 CYS HA H 4.225 0.000 1 242 44 44 CYS HB3 H 2.618 0.000 1 243 44 44 CYS C C 175.421 0.000 1 244 44 44 CYS CB C 36.330 0.038 1 245 44 44 CYS N N 121.974 0.093 1 246 45 45 ASP H H 8.256 0.008 1 247 45 45 ASP HA H 4.421 0.000 1 248 45 45 ASP HB2 H 2.546 0.000 1 249 45 45 ASP C C 179.318 0.017 1 250 45 45 ASP CA C 57.628 0.000 1 251 45 45 ASP CB C 41.360 0.000 1 252 45 45 ASP N N 122.716 0.049 1 253 46 46 LEU H H 6.880 0.008 1 254 46 46 LEU HA H 3.373 0.007 1 255 46 46 LEU HB2 H 0.526 0.008 2 256 46 46 LEU HB3 H 1.756 0.010 2 257 46 46 LEU HG H 1.221 0.007 1 258 46 46 LEU HD1 H 0.004 0.007 2 259 46 46 LEU HD2 H 0.610 0.008 2 260 46 46 LEU C C 176.364 0.043 1 261 46 46 LEU CA C 57.842 0.068 1 262 46 46 LEU CB C 41.385 0.105 1 263 46 46 LEU CG C 26.861 0.187 1 264 46 46 LEU CD1 C 24.048 0.050 2 265 46 46 LEU CD2 C 26.461 0.013 2 266 46 46 LEU N N 120.620 0.068 1 267 47 47 LYS H H 7.548 0.006 1 268 47 47 LYS HA H 3.930 0.006 1 269 47 47 LYS HB2 H 2.035 0.007 2 270 47 47 LYS HB3 H 1.955 0.007 2 271 47 47 LYS HG2 H 1.365 0.009 1 272 47 47 LYS HD2 H 1.651 0.015 2 273 47 47 LYS HD3 H 1.596 0.002 2 274 47 47 LYS HE2 H 2.929 0.019 1 275 47 47 LYS C C 180.308 0.010 1 276 47 47 LYS CA C 60.274 0.093 1 277 47 47 LYS CB C 32.530 0.197 1 278 47 47 LYS N N 121.416 0.050 1 279 48 48 VAL H H 8.573 0.005 1 280 48 48 VAL HA H 3.539 0.005 1 281 48 48 VAL HB H 2.263 0.009 1 282 48 48 VAL HG1 H 1.155 0.013 2 283 48 48 VAL HG2 H 1.226 0.014 2 284 48 48 VAL C C 177.706 0.039 1 285 48 48 VAL CA C 67.420 0.093 1 286 48 48 VAL CB C 32.411 0.105 1 287 48 48 VAL CG1 C 22.003 0.111 2 288 48 48 VAL CG2 C 24.688 0.044 2 289 48 48 VAL N N 122.266 0.061 1 290 49 49 TYR H H 8.123 0.007 1 291 49 49 TYR HA H 4.107 0.008 1 292 49 49 TYR HB2 H 3.322 0.008 2 293 49 49 TYR HB3 H 3.197 0.004 2 294 49 49 TYR C C 179.292 0.080 1 295 49 49 TYR CA C 63.179 0.131 1 296 49 49 TYR CB C 38.884 0.022 1 297 49 49 TYR N N 122.375 0.069 1 298 50 50 ASN H H 8.638 0.004 1 299 50 50 ASN HA H 4.465 0.005 1 300 50 50 ASN HB2 H 2.835 0.007 2 301 50 50 ASN HB3 H 2.765 0.006 2 302 50 50 ASN HD21 H 7.527 0.007 1 303 50 50 ASN HD22 H 7.388 0.012 1 304 50 50 ASN C C 177.555 0.007 1 305 50 50 ASN CA C 55.052 0.085 1 306 50 50 ASN CB C 37.479 0.198 1 307 50 50 ASN N N 120.078 0.076 1 308 50 50 ASN ND2 N 108.870 0.134 1 309 51 51 CYS H H 7.904 0.005 1 310 51 51 CYS HA H 4.110 0.005 1 311 51 51 CYS HB2 H 3.025 0.012 2 312 51 51 CYS HB3 H 3.145 0.008 2 313 51 51 CYS C C 176.723 0.000 1 314 51 51 CYS CA C 60.095 0.074 1 315 51 51 CYS CB C 39.186 0.173 1 316 51 51 CYS N N 123.009 0.043 1 317 52 52 TRP H H 7.707 0.004 1 318 52 52 TRP HA H 4.553 0.009 1 319 52 52 TRP HB2 H 3.297 0.006 2 320 52 52 TRP HB3 H 3.031 0.004 2 321 52 52 TRP HD1 H 7.390 0.011 1 322 52 52 TRP HE1 H 10.048 0.005 1 323 52 52 TRP HE3 H 7.687 0.022 1 324 52 52 TRP HZ2 H 7.344 0.009 1 325 52 52 TRP HZ3 H 7.122 0.018 1 326 52 52 TRP HH2 H 7.170 0.013 1 327 52 52 TRP C C 176.162 0.017 1 328 52 52 TRP CA C 58.581 0.114 1 329 52 52 TRP CB C 31.034 0.143 1 330 52 52 TRP CD1 C 128.429 0.000 1 331 52 52 TRP CE3 C 121.183 0.000 1 332 52 52 TRP CZ2 C 114.642 0.000 1 333 52 52 TRP CZ3 C 121.898 0.000 1 334 52 52 TRP CH2 C 124.442 0.000 1 335 52 52 TRP N N 119.491 0.054 1 336 52 52 TRP NE1 N 129.365 0.133 1 337 53 53 ASN H H 7.614 0.008 1 338 53 53 ASN HA H 5.205 0.006 1 339 53 53 ASN HB2 H 2.447 0.010 2 340 53 53 ASN HB3 H 2.310 0.009 2 341 53 53 ASN HD21 H 6.531 0.008 1 342 53 53 ASN HD22 H 6.759 0.009 1 343 53 53 ASN C C 172.068 0.000 1 344 53 53 ASN CA C 52.200 0.000 1 345 53 53 ASN CB C 40.302 0.000 1 346 53 53 ASN N N 118.561 0.078 1 347 53 53 ASN ND2 N 119.427 0.089 1 348 54 54 PRO HA H 4.374 0.004 1 349 54 54 PRO HB3 H 1.995 0.013 1 350 54 54 PRO HG2 H 1.998 0.009 2 351 54 54 PRO HG3 H 1.868 0.009 2 352 54 54 PRO HD2 H 3.431 0.003 2 353 54 54 PRO HD3 H 3.599 0.001 2 354 54 54 PRO CA C 65.105 0.050 1 355 54 54 PRO CB C 31.853 0.032 1 356 54 54 PRO CG C 27.378 0.153 1 357 54 54 PRO CD C 50.355 0.033 1 358 55 55 ASP H H 8.604 0.003 1 359 55 55 ASP HA H 4.589 0.006 1 360 55 55 ASP HB2 H 2.748 0.002 2 361 55 55 ASP HB3 H 2.632 0.005 2 362 55 55 ASP C C 176.239 0.012 1 363 55 55 ASP CA C 55.044 0.070 1 364 55 55 ASP CB C 41.112 0.111 1 365 55 55 ASP N N 117.852 0.037 1 366 56 56 ASN H H 7.636 0.008 1 367 56 56 ASN HA H 5.140 0.006 1 368 56 56 ASN HB2 H 2.527 0.004 2 369 56 56 ASN HB3 H 2.817 0.007 2 370 56 56 ASN HD21 H 7.575 0.018 1 371 56 56 ASN HD22 H 7.562 0.006 1 372 56 56 ASN C C 170.126 0.000 1 373 56 56 ASN CA C 52.363 0.000 1 374 56 56 ASN CB C 40.707 0.000 1 375 56 56 ASN N N 118.503 0.040 1 376 56 56 ASN ND2 N 115.286 0.091 1 377 57 57 PRO HA H 4.845 0.002 1 378 57 57 PRO HB2 H 1.821 0.000 2 379 57 57 PRO HB3 H 2.056 0.004 2 380 57 57 PRO CA C 63.573 0.085 1 381 57 57 PRO CB C 33.009 0.016 1 382 57 57 PRO CG C 27.681 0.000 1 383 58 58 TYR H H 9.670 0.004 1 384 58 58 TYR HA H 4.631 0.004 1 385 58 58 TYR HB2 H 2.451 0.010 2 386 58 58 TYR HB3 H 2.667 0.003 2 387 58 58 TYR HD1 H 7.042 0.004 3 388 58 58 TYR HD2 H 7.042 0.004 3 389 58 58 TYR HE1 H 6.712 0.005 3 390 58 58 TYR HE2 H 6.712 0.005 3 391 58 58 TYR C C 175.916 0.139 1 392 58 58 TYR CA C 57.571 0.067 1 393 58 58 TYR CB C 41.934 0.122 1 394 58 58 TYR CD1 C 132.627 0.000 3 395 58 58 TYR CD2 C 132.627 0.000 3 396 58 58 TYR CE1 C 118.872 0.000 3 397 58 58 TYR CE2 C 118.872 0.000 3 398 58 58 TYR N N 122.253 0.061 1 399 59 59 LYS H H 9.053 0.005 1 400 59 59 LYS HA H 4.642 0.006 1 401 59 59 LYS HB2 H 1.795 0.020 1 402 59 59 LYS C C 175.947 0.000 1 403 59 59 LYS CA C 54.724 0.092 1 404 59 59 LYS CB C 35.791 0.214 1 405 59 59 LYS N N 122.075 0.042 1 406 60 60 GLU H H 9.287 0.006 1 407 60 60 GLU HA H 3.913 0.036 1 408 60 60 GLU HB2 H 1.999 0.048 2 409 60 60 GLU HB3 H 1.894 0.041 2 410 60 60 GLU HG2 H 2.102 0.043 1 411 60 60 GLU C C 175.828 0.002 1 412 60 60 GLU CA C 58.853 0.117 1 413 60 60 GLU CB C 30.818 0.079 1 414 60 60 GLU N N 127.563 0.080 1 415 61 61 VAL H H 9.667 0.006 1 416 61 61 VAL HA H 4.281 0.007 1 417 61 61 VAL HB H 1.911 0.010 1 418 61 61 VAL HG2 H 0.941 0.023 1 419 61 61 VAL C C 175.715 0.042 1 420 61 61 VAL CA C 63.089 0.029 1 421 61 61 VAL CB C 34.606 0.083 1 422 61 61 VAL CG2 C 21.057 0.074 1 423 61 61 VAL N N 125.033 0.065 1 424 62 62 LYS H H 7.780 0.006 1 425 62 62 LYS HB2 H 1.965 0.007 2 426 62 62 LYS HB3 H 1.822 0.005 2 427 62 62 LYS C C 174.007 0.025 1 428 62 62 LYS CA C 55.682 0.033 1 429 62 62 LYS CB C 35.116 0.116 1 430 62 62 LYS N N 117.414 0.080 1 431 63 63 VAL H H 8.277 0.012 1 432 63 63 VAL HA H 4.153 0.004 1 433 63 63 VAL HG2 H 0.979 0.000 1 434 63 63 VAL C C 176.000 0.006 1 435 63 63 VAL CA C 63.481 0.151 1 436 63 63 VAL CB C 32.652 0.140 1 437 63 63 VAL N N 121.508 0.084 1 438 64 64 GLY H H 8.216 0.007 1 439 64 64 GLY HA2 H 3.408 0.006 2 440 64 64 GLY HA3 H 4.369 0.002 2 441 64 64 GLY C C 171.127 0.014 1 442 64 64 GLY CA C 43.727 0.133 1 443 64 64 GLY N N 116.835 0.053 1 444 65 65 GLU H H 8.056 0.006 1 445 65 65 GLU HA H 4.031 0.004 1 446 65 65 GLU HB2 H 1.845 0.017 2 447 65 65 GLU HB3 H 2.036 0.005 2 448 65 65 GLU HG2 H 2.351 0.018 1 449 65 65 GLU C C 178.651 0.031 1 450 65 65 GLU CA C 56.591 0.125 1 451 65 65 GLU CB C 30.106 0.153 1 452 65 65 GLU CG C 36.436 0.082 1 453 65 65 GLU N N 114.270 0.028 1 454 66 66 CYS H H 8.286 0.004 1 455 66 66 CYS HA H 4.381 0.002 1 456 66 66 CYS HB2 H 3.153 0.006 2 457 66 66 CYS HB3 H 2.647 0.003 2 458 66 66 CYS C C 175.135 0.061 1 459 66 66 CYS CA C 54.847 0.096 1 460 66 66 CYS CB C 38.867 0.117 1 461 66 66 CYS N N 120.371 0.064 1 462 67 67 ASP H H 8.630 0.006 1 463 67 67 ASP HA H 4.547 0.004 1 464 67 67 ASP HB2 H 2.586 0.004 2 465 67 67 ASP HB3 H 2.665 0.005 2 466 67 67 ASP C C 175.853 0.000 1 467 67 67 ASP CA C 54.585 0.000 1 468 67 67 ASP CB C 41.589 0.000 1 469 67 67 ASP N N 122.408 0.101 1 470 68 68 ASP C C 176.334 0.000 1 471 68 68 ASP CA C 54.498 0.000 1 472 68 68 ASP CB C 41.559 0.000 1 473 69 69 ALA H H 8.294 0.004 1 474 69 69 ALA HA H 4.232 0.001 1 475 69 69 ALA HB H 1.376 0.001 1 476 69 69 ALA C C 177.739 0.007 1 477 69 69 ALA CA C 53.376 0.062 1 478 69 69 ALA CB C 19.456 0.130 1 479 69 69 ALA N N 125.686 0.038 1 480 70 70 ASN H H 8.358 0.004 1 481 70 70 ASN HA H 4.668 0.001 1 482 70 70 ASN HB2 H 2.812 0.004 2 483 70 70 ASN HB3 H 2.708 0.008 2 484 70 70 ASN HD21 H 7.711 0.007 1 485 70 70 ASN HD22 H 6.936 0.011 1 486 70 70 ASN C C 174.737 0.000 1 487 70 70 ASN CA C 53.376 0.050 1 488 70 70 ASN CB C 39.178 0.101 1 489 70 70 ASN CG C 177.271 0.008 1 490 70 70 ASN N N 118.124 0.044 1 491 70 70 ASN ND2 N 114.790 0.196 1 492 71 71 LYS H H 7.965 0.004 1 493 71 71 LYS HA H 4.568 0.003 1 494 71 71 LYS N N 123.926 0.092 1 495 74 74 PRO HA H 4.432 0.003 1 496 74 74 PRO HB2 H 2.278 0.012 2 497 74 74 PRO HB3 H 1.971 0.000 2 498 74 74 PRO HG2 H 1.934 0.000 2 499 74 74 PRO HG3 H 2.071 0.000 2 500 74 74 PRO HD2 H 3.867 0.010 2 501 74 74 PRO HD3 H 3.685 0.008 2 502 74 74 PRO CA C 63.463 0.112 1 503 74 74 PRO CB C 32.071 0.038 1 504 74 74 PRO CG C 27.791 0.000 1 505 74 74 PRO CD C 51.219 0.062 1 506 75 75 ILE H H 7.713 0.006 1 507 75 75 ILE N N 126.914 0.119 1 stop_ save_