data_16676 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Oryctin ; _BMRB_accession_number 16676 _BMRB_flat_file_name bmr16676.str _Entry_type original _Submission_date 2010-01-14 _Accession_date 2010-01-14 _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 Horita Shoichiro . . 2 Ishibashi Jun . . 3 Nagata Koji . . 4 Miyakawa Takuya . . 5 Yamakawa Minoru . . 6 Tanokura Masaru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 H_exchange_protection_factors 1 H_exch_rates 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 323 "13C chemical shifts" 238 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 original author . stop_ _Original_release_date 2011-05-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Isolation, cDNA cloning, and structure-based functional characterization of oryctin, a hemolymph protein from the coconut rhinoceros beetle, Oryctes rhinoceros, as a novel serine protease inhibitor.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20630859 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horita Shoichiro . . 2 Ishibashi Jun . . 3 Nagata Koji . . 4 Miyakawa Takuya . . 5 Yamakawa Minoru . . 6 Tanokura Masaru . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30150 _Page_last 30158 _Year 2010 _Details . loop_ _Keyword Kazal-type NMR 'oryctes rhinoceros' oryctin 'serine protease inhibitor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Oryctin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Oryctin $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 Oryctin _Molecular_mass 7257.441 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'serine protease inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; VPVGSDCEPKLCTMDLVPHC FLNPEKGIVVVHGGCALSKY KCQNPNHEKLGYTHECEEAI KNAPRP ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 PRO 3 VAL 4 GLY 5 SER 6 ASP 7 CYS 8 GLU 9 PRO 10 LYS 11 LEU 12 CYS 13 THR 14 MET 15 ASP 16 LEU 17 VAL 18 PRO 19 HIS 20 CYS 21 PHE 22 LEU 23 ASN 24 PRO 25 GLU 26 LYS 27 GLY 28 ILE 29 VAL 30 VAL 31 VAL 32 HIS 33 GLY 34 GLY 35 CYS 36 ALA 37 LEU 38 SER 39 LYS 40 TYR 41 LYS 42 CYS 43 GLN 44 ASN 45 PRO 46 ASN 47 HIS 48 GLU 49 LYS 50 LEU 51 GLY 52 TYR 53 THR 54 HIS 55 GLU 56 CYS 57 GLU 58 GLU 59 ALA 60 ILE 61 LYS 62 ASN 63 ALA 64 PRO 65 ARG 66 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KSW "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Oryctin" 100.00 66 100.00 100.00 6.44e-40 DBJ BAA36402 "oryctin [Oryctes rhinoceros]" 100.00 85 100.00 100.00 7.72e-41 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 $entity 'Rhinoceros beetle' 72550 Eukaryota Metazoa Oryctes rhinoceros 'hemolymph of the coconut rhinoceros beetle, Oryctes rhinoceros' 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' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 13C,15N-labeled oryctin was dissolved into 50 mM sodium phosphate buffer (pH 6.8), 100 mM NaCl, 0.02% NaN3 in 90% H2O/10% D2O (v/v) to a final concentration of 2 mM. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 0.1 . M pH 6.8 . 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 water C 13 protons ppm 0.0 internal indirect . . . . water H 1 protons ppm 0.0 internal direct . . . 1.0 water N 15 protons ppm 0.0 internal indirect . . . . 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' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D HCCH-COSY' '3D 1H-13C 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 Oryctin _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 VAL H H 8.296 0.006 . 2 1 1 VAL HA H 4.398 0 . 3 1 1 VAL CA C 59.967 0 . 4 1 1 VAL CB C 32.772 0 . 5 1 1 VAL N N 123.741 0.02 . 6 2 2 PRO HA H 4.46 0.001 . 7 2 2 PRO HD2 H 3.91 0 . 8 2 2 PRO HD3 H 3.706 0.001 . 9 2 2 PRO CA C 63.792 0 . 10 2 2 PRO CB C 32.255 0.003 . 11 2 2 PRO CD C 51.096 0 . 12 2 2 PRO CG C 27.519 0 . 13 3 3 VAL H H 8.385 0.009 . 14 3 3 VAL HA H 4.104 0.008 . 15 3 3 VAL HB H 2.079 0.007 . 16 3 3 VAL HG1 H 0.997 0.01 . 17 3 3 VAL HG2 H 0.997 0.01 . 18 3 3 VAL CA C 62.606 0.087 . 19 3 3 VAL CB C 32.856 0.081 . 20 3 3 VAL N N 121.067 0.024 . 21 4 4 GLY H H 8.633 0.01 . 22 4 4 GLY HA2 H 4.024 0.007 . 23 4 4 GLY HA3 H 4.024 0.007 . 24 4 4 GLY CA C 45.355 0.008 . 25 4 4 GLY N N 113.013 0.015 . 26 5 5 SER H H 8.333 0.006 . 27 5 5 SER HA H 4.456 0.011 . 28 5 5 SER HB2 H 3.941 0 . 29 5 5 SER HB3 H 3.863 0 . 30 5 5 SER C C 174.537 0 . 31 5 5 SER CA C 58.715 0.033 . 32 5 5 SER CB C 63.939 0.046 . 33 5 5 SER N N 115.999 0.034 . 34 6 6 ASP H H 8.512 0.001 . 35 6 6 ASP HA H 4.575 0.002 . 36 6 6 ASP HB2 H 2.741 0.01 . 37 6 6 ASP HB3 H 2.697 0 . 38 6 6 ASP C C 176.533 0 . 39 6 6 ASP CA C 54.739 0.173 . 40 6 6 ASP CB C 40.74 0.07 . 41 6 6 ASP N N 122.023 0.015 . 42 7 7 CYS H H 8.464 0.011 . 43 7 7 CYS HA H 4.719 0.013 . 44 7 7 CYS HB2 H 3.421 0.017 . 45 7 7 CYS HB3 H 2.872 0.011 . 46 7 7 CYS C C 174.999 0 . 47 7 7 CYS CA C 53.953 0.127 . 48 7 7 CYS CB C 37.68 0.038 . 49 7 7 CYS N N 116.694 0.038 . 50 8 8 GLU H H 8.046 0.009 . 51 8 8 GLU HA H 4.499 0.002 . 52 8 8 GLU HB2 H 1.974 0.013 . 53 8 8 GLU HB3 H 1.974 0.013 . 54 8 8 GLU HG2 H 2.255 0.009 . 55 8 8 GLU HG3 H 2.255 0.009 . 56 8 8 GLU CA C 54.235 0.027 . 57 8 8 GLU CB C 29.292 0 . 58 8 8 GLU N N 122.639 0.033 . 59 9 9 PRO HA H 4.498 0.005 . 60 9 9 PRO HD2 H 3.925 0.003 . 61 9 9 PRO HD3 H 3.777 0.001 . 62 9 9 PRO C C 176.63 0 . 63 9 9 PRO CA C 62.865 0 . 64 9 9 PRO CB C 32.4 0 . 65 9 9 PRO CD C 50.758 0 . 66 9 9 PRO CG C 27.818 0 . 67 10 10 LYS H H 8.504 0.009 . 68 10 10 LYS HA H 4.378 0 . 69 10 10 LYS HB2 H 1.77 0.003 . 70 10 10 LYS HB3 H 1.77 0.003 . 71 10 10 LYS HD2 H 1.697 0 . 72 10 10 LYS HD3 H 1.697 0 . 73 10 10 LYS HE2 H 3.004 0 . 74 10 10 LYS HE3 H 3.004 0 . 75 10 10 LYS HG2 H 1.469 0.003 . 76 10 10 LYS HG3 H 1.469 0.003 . 77 10 10 LYS C C 176.121 0 . 78 10 10 LYS CA C 56.332 0.018 . 79 10 10 LYS CB C 33.806 0.003 . 80 10 10 LYS CD C 28.823 0 . 81 10 10 LYS CE C 42.268 0 . 82 10 10 LYS CG C 24.824 0 . 83 10 10 LYS N N 121.465 0.034 . 84 11 11 LEU H H 8.234 0.009 . 85 11 11 LEU HA H 4.436 0.013 . 86 11 11 LEU HB2 H 1.607 0.012 . 87 11 11 LEU HB3 H 1.607 0.012 . 88 11 11 LEU HD1 H 0.922 0.005 . 89 11 11 LEU HD2 H 0.922 0.005 . 90 11 11 LEU C C 175.345 0 . 91 11 11 LEU CA C 54.858 0.08 . 92 11 11 LEU CB C 41.677 0.004 . 93 11 11 LEU CD1 C 24.503 0 . 94 11 11 LEU CD2 C 24.503 0 . 95 11 11 LEU CG C 27.01 0 . 96 11 11 LEU N N 120.05 0.052 . 97 12 12 CYS H H 8.249 0.006 . 98 12 12 CYS HA H 4.963 0.019 . 99 12 12 CYS HB2 H 3.494 0.007 . 100 12 12 CYS HB3 H 2.772 0.01 . 101 12 12 CYS C C 173.181 0 . 102 12 12 CYS CA C 54.088 0.083 . 103 12 12 CYS CB C 45.97 0.027 . 104 12 12 CYS N N 117.625 0.014 . 105 13 13 THR H H 8.786 0.009 . 106 13 13 THR HA H 4.503 0.008 . 107 13 13 THR HB H 4.321 0.047 . 108 13 13 THR HG2 H 1.286 0.005 . 109 13 13 THR C C 173.856 0 . 110 13 13 THR CA C 61.097 0.057 . 111 13 13 THR CB C 70.226 0.053 . 112 13 13 THR CG2 C 22.033 0 . 113 13 13 THR N N 114.603 0.021 . 114 14 14 MET H H 8.792 0.008 . 115 14 14 MET HA H 5.014 0.009 . 116 14 14 MET HB2 H 2.335 0.004 . 117 14 14 MET HB3 H 2.026 0.003 . 118 14 14 MET HG2 H 2.768 0.005 . 119 14 14 MET HG3 H 2.64 0.004 . 120 14 14 MET C C 175.966 0 . 121 14 14 MET CA C 53.485 0 . 122 14 14 MET CB C 30.017 0.011 . 123 14 14 MET CG C 32.38 0.015 . 124 14 14 MET N N 126.067 0.008 . 125 15 15 ASP H H 8.176 0.007 . 126 15 15 ASP HA H 4.797 0.009 . 127 15 15 ASP HB2 H 3.07 0.011 . 128 15 15 ASP HB3 H 2.75 0.008 . 129 15 15 ASP C C 174.333 0 . 130 15 15 ASP CA C 53.527 0 . 131 15 15 ASP CB C 42.157 0.094 . 132 15 15 ASP N N 119.37 0.035 . 133 16 16 LEU H H 8.537 0.008 . 134 16 16 LEU HA H 4.531 0.007 . 135 16 16 LEU HB2 H 1.831 0.004 . 136 16 16 LEU HB3 H 1.593 0.007 . 137 16 16 LEU HD1 H 0.907 0 . 138 16 16 LEU HD2 H 0.834 0 . 139 16 16 LEU C C 177.003 0 . 140 16 16 LEU CA C 54.094 0.072 . 141 16 16 LEU CB C 42.45 0.094 . 142 16 16 LEU CD1 C 23.02 0 . 143 16 16 LEU CD2 C 23.02 0 . 144 16 16 LEU CG C 25.514 0 . 145 16 16 LEU N N 117.078 0.024 . 146 17 17 VAL H H 8.031 0.008 . 147 17 17 VAL HA H 4.011 0.004 . 148 17 17 VAL HB H 2.172 0.006 . 149 17 17 VAL HG1 H 1.1 0.007 . 150 17 17 VAL HG2 H 0.723 0.007 . 151 17 17 VAL CA C 61.959 0.038 . 152 17 17 VAL CB C 32.217 0.017 . 153 17 17 VAL CG1 C 22.499 0 . 154 17 17 VAL N N 124.649 0.014 . 155 18 18 PRO HA H 4.832 0.004 . 156 18 18 PRO HB2 H 1.86 0.01 . 157 18 18 PRO HB3 H 1.562 0.009 . 158 18 18 PRO HD2 H 3.968 0.019 . 159 18 18 PRO HD3 H 3.728 0.013 . 160 18 18 PRO HG2 H 2.134 0.007 . 161 18 18 PRO HG3 H 2.134 0.007 . 162 18 18 PRO C C 175.541 0 . 163 18 18 PRO CA C 61.724 0.032 . 164 18 18 PRO CB C 32.794 0.034 . 165 18 18 PRO CD C 50.547 0.072 . 166 18 18 PRO CG C 27.389 0 . 167 19 19 HIS H H 8.864 0.007 . 168 19 19 HIS HA H 4.56 0.007 . 169 19 19 HIS HB2 H 2.761 0.008 . 170 19 19 HIS HB3 H 2.595 0.006 . 171 19 19 HIS C C 174.177 0 . 172 19 19 HIS CA C 55.516 0.039 . 173 19 19 HIS CB C 35.073 0.002 . 174 19 19 HIS N N 118.012 0.022 . 175 20 20 CYS H H 8.931 0.007 . 176 20 20 CYS HA H 5.122 0.009 . 177 20 20 CYS HB2 H 3.393 0.011 . 178 20 20 CYS HB3 H 2.706 0.008 . 179 20 20 CYS C C 173.087 0 . 180 20 20 CYS CA C 54.516 0.09 . 181 20 20 CYS CB C 49.909 0.038 . 182 20 20 CYS N N 118.054 0.02 . 183 21 21 PHE H H 9.246 0.009 . 184 21 21 PHE HA H 5.221 0.007 . 185 21 21 PHE HB2 H 2.729 0.008 . 186 21 21 PHE HB3 H 2.381 0.007 . 187 21 21 PHE HD1 H 6.771 0.009 . 188 21 21 PHE HD2 H 6.771 0.009 . 189 21 21 PHE C C 174.28 0 . 190 21 21 PHE CA C 56.413 0.037 . 191 21 21 PHE CB C 44.497 0.032 . 192 21 21 PHE N N 120.356 0.024 . 193 22 22 LEU H H 9.059 0.009 . 194 22 22 LEU HA H 4.572 0.005 . 195 22 22 LEU HB2 H 1.971 0.006 . 196 22 22 LEU HB3 H 1.278 0.01 . 197 22 22 LEU HD1 H 0.866 0 . 198 22 22 LEU HD2 H 0.799 0 . 199 22 22 LEU C C 174.89 0 . 200 22 22 LEU CA C 53.49 0.005 . 201 22 22 LEU CB C 43.094 0.05 . 202 22 22 LEU CD1 C 25.09 0 . 203 22 22 LEU CD2 C 23.278 0 . 204 22 22 LEU CG C 27.653 0 . 205 22 22 LEU N N 121.84 0.016 . 206 23 23 ASN H H 8.415 0.006 . 207 23 23 ASN HA H 4.149 0.004 . 208 23 23 ASN HB2 H 3.204 0.005 . 209 23 23 ASN HB3 H 2.586 0.005 . 210 23 23 ASN HD21 H 7.777 0.01 . 211 23 23 ASN HD22 H 8.165 0.009 . 212 23 23 ASN CA C 49.395 0.046 . 213 23 23 ASN CB C 39.68 0.092 . 214 23 23 ASN N N 127.324 0.012 . 215 23 23 ASN ND2 N 115.418 0.039 . 216 24 24 PRO HA H 4.133 0.009 . 217 24 24 PRO HB2 H 2.386 0.004 . 218 24 24 PRO HB3 H 2.01 0.006 . 219 24 24 PRO HD2 H 3.532 0.011 . 220 24 24 PRO HD3 H 3.306 0.009 . 221 24 24 PRO HG2 H 2.124 0.002 . 222 24 24 PRO HG3 H 1.99 0.001 . 223 24 24 PRO C C 177.097 0 . 224 24 24 PRO CA C 65.222 0.036 . 225 24 24 PRO CB C 31.914 0 . 226 24 24 PRO CD C 50.424 0.063 . 227 24 24 PRO CG C 27.512 0 . 228 25 25 GLU H H 7.832 0.006 . 229 25 25 GLU HA H 4.347 0.01 . 230 25 25 GLU HB2 H 2.126 0 . 231 25 25 GLU HB3 H 2.052 0 . 232 25 25 GLU HG2 H 2.29 0.009 . 233 25 25 GLU HG3 H 2.29 0.009 . 234 25 25 GLU C C 177.007 0 . 235 25 25 GLU CA C 57.499 0.048 . 236 25 25 GLU CB C 30.852 0.014 . 237 25 25 GLU CG C 36.914 0 . 238 25 25 GLU N N 113.946 0.017 . 239 26 26 LYS H H 7.596 0.006 . 240 26 26 LYS HA H 4.436 0.01 . 241 26 26 LYS HB2 H 1.887 0.004 . 242 26 26 LYS HB3 H 1.423 0.008 . 243 26 26 LYS HD2 H 1.655 0.004 . 244 26 26 LYS HD3 H 1.655 0.004 . 245 26 26 LYS HE2 H 3.004 0.01 . 246 26 26 LYS HE3 H 3.004 0.01 . 247 26 26 LYS HG2 H 1.331 0.024 . 248 26 26 LYS HG3 H 1.331 0.024 . 249 26 26 LYS C C 175.995 0 . 250 26 26 LYS CA C 56.611 0.055 . 251 26 26 LYS CB C 35.094 0.025 . 252 26 26 LYS CD C 28.963 0 . 253 26 26 LYS CE C 42.107 0 . 254 26 26 LYS CG C 25.03 0 . 255 26 26 LYS N N 116.247 0.035 . 256 27 27 GLY H H 8.742 0.006 . 257 27 27 GLY HA2 H 4.38 0.005 . 258 27 27 GLY HA3 H 3.728 0.005 . 259 27 27 GLY C C 173.043 0 . 260 27 27 GLY CA C 44.193 0.025 . 261 27 27 GLY N N 110.53 0.024 . 262 28 28 ILE H H 8.55 0.008 . 263 28 28 ILE HA H 4.574 0.005 . 264 28 28 ILE HB H 1.649 0.012 . 265 28 28 ILE HD1 H 0.667 0.003 . 266 28 28 ILE HG12 H 1.687 0.003 . 267 28 28 ILE HG13 H 0.805 0.011 . 268 28 28 ILE HG2 H 0.746 0.002 . 269 28 28 ILE C C 176.33 0 . 270 28 28 ILE CA C 62.384 0.014 . 271 28 28 ILE CB C 37.946 0.013 . 272 28 28 ILE CD1 C 13.768 0.033 . 273 28 28 ILE CG1 C 28.954 0.073 . 274 28 28 ILE CG2 C 17.867 0 . 275 28 28 ILE N N 121.939 0.032 . 276 29 29 VAL H H 9.449 0.01 . 277 29 29 VAL HA H 4.306 0.004 . 278 29 29 VAL HB H 1.898 0.003 . 279 29 29 VAL HG1 H 1.038 0.004 . 280 29 29 VAL HG2 H 0.9 0.013 . 281 29 29 VAL C C 174.178 0 . 282 29 29 VAL CA C 60.923 0.066 . 283 29 29 VAL CB C 34.904 0.033 . 284 29 29 VAL CG1 C 21.049 0 . 285 29 29 VAL N N 129.929 0.02 . 286 30 30 VAL H H 8.454 0.008 . 287 30 30 VAL HA H 4.896 0.007 . 288 30 30 VAL HB H 1.81 0.007 . 289 30 30 VAL HG1 H 0.751 0.005 . 290 30 30 VAL HG2 H 0.499 0.007 . 291 30 30 VAL C C 176.215 0 . 292 30 30 VAL CA C 60.728 0 . 293 30 30 VAL CB C 33.558 0.058 . 294 30 30 VAL CG1 C 22.165 0 . 295 30 30 VAL N N 125.677 0.026 . 296 31 31 VAL H H 8.84 0.007 . 297 31 31 VAL HA H 4.663 0.007 . 298 31 31 VAL HB H 2.088 0.006 . 299 31 31 VAL HG1 H 0.802 0.003 . 300 31 31 VAL HG2 H 0.732 0 . 301 31 31 VAL C C 174.178 0 . 302 31 31 VAL CA C 59.077 0.03 . 303 31 31 VAL CB C 34.398 0.03 . 304 31 31 VAL CG1 C 28.616 0 . 305 31 31 VAL N N 122.501 0.037 . 306 32 32 HIS H H 8.778 0.009 . 307 32 32 HIS HA H 5.058 0.006 . 308 32 32 HIS HB2 H 2.975 0.008 . 309 32 32 HIS HB3 H 2.707 0.009 . 310 32 32 HIS C C 176.104 0 . 311 32 32 HIS CA C 56.925 0.02 . 312 32 32 HIS CB C 32.399 0.006 . 313 32 32 HIS N N 120.921 0.01 . 314 33 33 GLY H H 9.313 0.008 . 315 33 33 GLY HA2 H 4.629 0.007 . 316 33 33 GLY HA3 H 4.244 0.007 . 317 33 33 GLY C C 174.554 0 . 318 33 33 GLY CA C 45.424 0.021 . 319 33 33 GLY N N 112.799 0.017 . 320 34 34 GLY H H 9.06 0.009 . 321 34 34 GLY HA2 H 4.357 0.009 . 322 34 34 GLY HA3 H 3.886 0.004 . 323 34 34 GLY C C 177.916 0 . 324 34 34 GLY CA C 47.976 0.024 . 325 34 34 GLY N N 108.535 0.015 . 326 35 35 CYS H H 8.529 0.01 . 327 35 35 CYS HA H 4.511 0.009 . 328 35 35 CYS HB2 H 3.195 0.001 . 329 35 35 CYS HB3 H 3.087 0.008 . 330 35 35 CYS C C 176.423 0 . 331 35 35 CYS CA C 57.926 0 . 332 35 35 CYS CB C 40.052 0 . 333 35 35 CYS N N 122.047 0.041 . 334 36 36 ALA H H 8.927 0.009 . 335 36 36 ALA HA H 4.171 0.007 . 336 36 36 ALA HB H 1.542 0.009 . 337 36 36 ALA C C 180.907 0 . 338 36 36 ALA CA C 55.005 0.077 . 339 36 36 ALA CB C 18.851 0.039 . 340 36 36 ALA N N 125.01 0.015 . 341 37 37 LEU H H 8.56 0.008 . 342 37 37 LEU HA H 3.973 0.007 . 343 37 37 LEU HB2 H 1.99 0.006 . 344 37 37 LEU HB3 H 1.399 0.01 . 345 37 37 LEU HD1 H 0.582 0.003 . 346 37 37 LEU HD2 H 0.51 0.004 . 347 37 37 LEU HG H 1.511 0.013 . 348 37 37 LEU C C 177.418 0 . 349 37 37 LEU CA C 59.396 0.073 . 350 37 37 LEU CB C 41.779 0.004 . 351 37 37 LEU CD1 C 24.59 0 . 352 37 37 LEU CG C 26.819 0.056 . 353 37 37 LEU N N 121.5 0.016 . 354 38 38 SER H H 8.028 0.007 . 355 38 38 SER HA H 4.078 0.006 . 356 38 38 SER HB2 H 3.804 0 . 357 38 38 SER HB3 H 3.804 0 . 358 38 38 SER C C 177.477 0 . 359 38 38 SER CA C 61.763 0.012 . 360 38 38 SER CB C 62.98 0.019 . 361 38 38 SER N N 113.637 0.014 . 362 39 39 LYS H H 8.188 0.007 . 363 39 39 LYS HA H 4.078 0.007 . 364 39 39 LYS HB2 H 1.79 0.002 . 365 39 39 LYS HB3 H 1.79 0.002 . 366 39 39 LYS HE2 H 2.882 0.016 . 367 39 39 LYS HE3 H 2.882 0.016 . 368 39 39 LYS C C 177.453 0 . 369 39 39 LYS CA C 60.04 0.042 . 370 39 39 LYS CB C 33.079 0.028 . 371 39 39 LYS CD C 29.821 0 . 372 39 39 LYS CE C 42.132 0 . 373 39 39 LYS CG C 24.922 0 . 374 39 39 LYS N N 121.501 0.098 . 375 40 40 TYR H H 8.534 0.006 . 376 40 40 TYR HA H 3.68 0.006 . 377 40 40 TYR HB2 H 2.912 0.011 . 378 40 40 TYR HB3 H 2.656 0.008 . 379 40 40 TYR HD1 H 6.078 0.001 . 380 40 40 TYR HD2 H 6.078 0.001 . 381 40 40 TYR C C 178.374 0 . 382 40 40 TYR CA C 62.785 0.032 . 383 40 40 TYR CB C 38.688 0.042 . 384 40 40 TYR N N 120.474 0.044 . 385 41 41 LYS H H 8.183 0.006 . 386 41 41 LYS HA H 3.808 0.007 . 387 41 41 LYS HB2 H 1.882 0.006 . 388 41 41 LYS HB3 H 1.882 0.006 . 389 41 41 LYS HE2 H 3.058 0.004 . 390 41 41 LYS HE3 H 3.058 0.004 . 391 41 41 LYS C C 177.883 0 . 392 41 41 LYS CA C 58.942 0.009 . 393 41 41 LYS CB C 32.545 0.006 . 394 41 41 LYS CD C 29.446 0 . 395 41 41 LYS CE C 41.574 0 . 396 41 41 LYS CG C 25.021 0 . 397 41 41 LYS N N 117.121 0.014 . 398 42 42 CYS H H 7.479 0.009 . 399 42 42 CYS HA H 4.142 0.008 . 400 42 42 CYS HB2 H 3.22 0.025 . 401 42 42 CYS HB3 H 3.068 0.007 . 402 42 42 CYS C C 176.303 0 . 403 42 42 CYS CA C 58.604 0.037 . 404 42 42 CYS CB C 36.748 0.015 . 405 42 42 CYS N N 116.747 0.009 . 406 43 43 GLN H H 8.034 0.008 . 407 43 43 GLN HA H 3.879 0.013 . 408 43 43 GLN HB2 H 1.83 0.01 . 409 43 43 GLN HB3 H 1.701 0.006 . 410 43 43 GLN HE21 H 6.831 0.008 . 411 43 43 GLN HE22 H 7.449 0.006 . 412 43 43 GLN HG2 H 2.485 0.006 . 413 43 43 GLN HG3 H 2.157 0.005 . 414 43 43 GLN C C 175.885 0 . 415 43 43 GLN CA C 58.105 0.054 . 416 43 43 GLN CB C 29.87 0.017 . 417 43 43 GLN CG C 35.051 0.024 . 418 43 43 GLN N N 117.758 0.011 . 419 43 43 GLN NE2 N 111.844 0.054 . 420 44 44 ASN H H 7.815 0.006 . 421 44 44 ASN HA H 4.823 0.009 . 422 44 44 ASN HB2 H 1.867 0.005 . 423 44 44 ASN HB3 H 0.471 0.006 . 424 44 44 ASN CA C 50.059 0.103 . 425 44 44 ASN CB C 38.642 0.025 . 426 44 44 ASN N N 114.927 0.049 . 427 45 45 PRO HA H 4.534 0.009 . 428 45 45 PRO HB2 H 2.39 0.005 . 429 45 45 PRO HB3 H 1.953 0.008 . 430 45 45 PRO HD2 H 3.473 0.01 . 431 45 45 PRO HD3 H 3.275 0.006 . 432 45 45 PRO C C 177.197 0 . 433 45 45 PRO CA C 65.013 0.02 . 434 45 45 PRO CB C 32.183 0.03 . 435 45 45 PRO CD C 50.232 0 . 436 45 45 PRO CG C 27.254 0 . 437 46 46 ASN H H 8.456 0.008 . 438 46 46 ASN HA H 4.998 0.004 . 439 46 46 ASN HB2 H 3.022 0.013 . 440 46 46 ASN HB3 H 2.932 0.002 . 441 46 46 ASN HD21 H 7.085 0.007 . 442 46 46 ASN HD22 H 7.749 0.008 . 443 46 46 ASN C C 176.069 0 . 444 46 46 ASN CA C 52.745 0.005 . 445 46 46 ASN CB C 38.424 0.005 . 446 46 46 ASN N N 112.95 0.013 . 447 46 46 ASN ND2 N 113.413 0.035 . 448 47 47 HIS H H 7.575 0.007 . 449 47 47 HIS HA H 5.101 0.011 . 450 47 47 HIS HB2 H 3.366 0.014 . 451 47 47 HIS HB3 H 3.204 0.007 . 452 47 47 HIS C C 175.237 0 . 453 47 47 HIS CA C 55.176 0.018 . 454 47 47 HIS CB C 32.207 0.12 . 455 47 47 HIS N N 121.252 0.017 . 456 48 48 GLU H H 9.066 0.009 . 457 48 48 GLU HA H 4.287 0.007 . 458 48 48 GLU HB2 H 2.1 0.017 . 459 48 48 GLU HB3 H 2.1 0.017 . 460 48 48 GLU HG2 H 2.366 0.009 . 461 48 48 GLU HG3 H 2.366 0.009 . 462 48 48 GLU C C 175.092 0 . 463 48 48 GLU CA C 56.774 0.047 . 464 48 48 GLU CB C 31.508 0.129 . 465 48 48 GLU CG C 35.885 0 . 466 48 48 GLU N N 126.461 0.018 . 467 49 49 LYS H H 8.795 0.009 . 468 49 49 LYS HA H 3.952 0.009 . 469 49 49 LYS HB2 H 1.741 0.007 . 470 49 49 LYS HB3 H 1.441 0.012 . 471 49 49 LYS HE2 H 2.862 0.017 . 472 49 49 LYS HE3 H 2.701 0.008 . 473 49 49 LYS HG2 H 1.044 0.007 . 474 49 49 LYS HG3 H 0.593 0.007 . 475 49 49 LYS C C 176.566 0 . 476 49 49 LYS CA C 56.011 0.035 . 477 49 49 LYS CB C 32.578 0.041 . 478 49 49 LYS CD C 28.705 0 . 479 49 49 LYS CE C 42.463 0.005 . 480 49 49 LYS CG C 24.972 0 . 481 49 49 LYS N N 127.4 0.014 . 482 50 50 LEU H H 8.265 0.006 . 483 50 50 LEU HA H 4.463 0.006 . 484 50 50 LEU HB2 H 1.752 0.008 . 485 50 50 LEU HB3 H 1.439 0.006 . 486 50 50 LEU HD1 H 0.788 0.008 . 487 50 50 LEU HD2 H 0.788 0.008 . 488 50 50 LEU HG H 1.531 0 . 489 50 50 LEU C C 178.693 0 . 490 50 50 LEU CA C 54.067 0.012 . 491 50 50 LEU CB C 44.493 0.04 . 492 50 50 LEU CD1 C 22.594 0 . 493 50 50 LEU CG C 26.179 0 . 494 50 50 LEU N N 129.102 0.022 . 495 51 51 GLY H H 8.471 0.008 . 496 51 51 GLY HA2 H 4.146 0.005 . 497 51 51 GLY HA3 H 3.625 0.004 . 498 51 51 GLY C C 172.958 0 . 499 51 51 GLY CA C 43.998 0.055 . 500 51 51 GLY N N 108.561 0.014 . 501 52 52 TYR H H 8.483 0.009 . 502 52 52 TYR HA H 4.421 0.006 . 503 52 52 TYR HB2 H 3.108 0.007 . 504 52 52 TYR HB3 H 2.744 0.008 . 505 52 52 TYR HD1 H 7.113 0 . 506 52 52 TYR HD2 H 7.113 0 . 507 52 52 TYR C C 176.914 0 . 508 52 52 TYR CA C 57.795 0.014 . 509 52 52 TYR CB C 35.447 0.022 . 510 52 52 TYR N N 119.944 0.013 . 511 53 53 THR H H 7.978 0.008 . 512 53 53 THR HA H 4.402 0.004 . 513 53 53 THR HB H 4.721 0.007 . 514 53 53 THR HG2 H 1.214 0.004 . 515 53 53 THR C C 175.257 0 . 516 53 53 THR CA C 60.167 0.082 . 517 53 53 THR CB C 71.475 0.069 . 518 53 53 THR CG2 C 22.278 0 . 519 53 53 THR N N 113.853 0.032 . 520 54 54 HIS H H 9.342 0.012 . 521 54 54 HIS HA H 4.403 0.003 . 522 54 54 HIS HB2 H 3.32 0.017 . 523 54 54 HIS HB3 H 3.144 0.005 . 524 54 54 HIS C C 177.225 0 . 525 54 54 HIS CA C 59.905 0.051 . 526 54 54 HIS CB C 28.982 0.099 . 527 54 54 HIS N N 120.827 0.023 . 528 55 55 GLU H H 8.863 0.01 . 529 55 55 GLU HA H 3.927 0.008 . 530 55 55 GLU HB2 H 1.917 0.007 . 531 55 55 GLU HB3 H 1.917 0.007 . 532 55 55 GLU HG2 H 2.52 0.015 . 533 55 55 GLU HG3 H 2.285 0.014 . 534 55 55 GLU C C 179.653 0 . 535 55 55 GLU CA C 60.303 0.057 . 536 55 55 GLU CB C 28.643 0.062 . 537 55 55 GLU CG C 37.352 0.034 . 538 55 55 GLU N N 116.814 0.012 . 539 56 56 CYS H H 7.737 0.008 . 540 56 56 CYS HA H 4.545 0.009 . 541 56 56 CYS HB2 H 3.149 0.013 . 542 56 56 CYS HB3 H 3.149 0.013 . 543 56 56 CYS C C 174.872 0 . 544 56 56 CYS CA C 57.641 0.06 . 545 56 56 CYS CB C 38.26 0.003 . 546 56 56 CYS N N 119.558 0.019 . 547 57 57 GLU H H 8.79 0.009 . 548 57 57 GLU HA H 3.881 0.005 . 549 57 57 GLU HB2 H 2.032 0.005 . 550 57 57 GLU HB3 H 2.032 0.005 . 551 57 57 GLU HG2 H 2.336 0.005 . 552 57 57 GLU HG3 H 2.336 0.005 . 553 57 57 GLU C C 179.797 0 . 554 57 57 GLU CA C 60.386 0.053 . 555 57 57 GLU CB C 29.349 0 . 556 57 57 GLU N N 119.294 0.038 . 557 58 58 GLU H H 8.167 0.008 . 558 58 58 GLU HA H 3.927 0.004 . 559 58 58 GLU C C 177.814 0 . 560 58 58 GLU CA C 59.062 0.007 . 561 58 58 GLU CB C 29.727 0 . 562 58 58 GLU CG C 36.213 0 . 563 58 58 GLU N N 119.035 0.062 . 564 59 59 ALA H H 7.668 0.008 . 565 59 59 ALA HA H 4.159 0.011 . 566 59 59 ALA HB H 1.484 0.006 . 567 59 59 ALA C C 181.145 0 . 568 59 59 ALA CA C 55.129 0.072 . 569 59 59 ALA CB C 18.178 0.024 . 570 59 59 ALA N N 122.778 0.009 . 571 60 60 ILE H H 8.663 0.007 . 572 60 60 ILE HA H 3.547 0.009 . 573 60 60 ILE HB H 1.915 0.009 . 574 60 60 ILE HD1 H 0.891 0.009 . 575 60 60 ILE HG12 H 1.902 0.003 . 576 60 60 ILE HG13 H 0.733 0.008 . 577 60 60 ILE HG2 H 0.94 0.01 . 578 60 60 ILE C C 178.763 0 . 579 60 60 ILE CA C 66.028 0.005 . 580 60 60 ILE CB C 38.484 0.047 . 581 60 60 ILE CD1 C 15.473 0 . 582 60 60 ILE CG1 C 30.669 0.069 . 583 60 60 ILE CG2 C 17.562 0 . 584 60 60 ILE N N 119.77 0.043 . 585 61 61 LYS H H 7.816 0.006 . 586 61 61 LYS HA H 4.067 0.006 . 587 61 61 LYS HB2 H 1.925 0.009 . 588 61 61 LYS HB3 H 1.925 0.009 . 589 61 61 LYS HE2 H 2.95 0.01 . 590 61 61 LYS HE3 H 2.95 0.01 . 591 61 61 LYS HG2 H 1.6 0.001 . 592 61 61 LYS HG3 H 1.459 0.012 . 593 61 61 LYS C C 177.802 0 . 594 61 61 LYS CA C 59.166 0.047 . 595 61 61 LYS CB C 32.498 0.011 . 596 61 61 LYS CD C 29.497 0 . 597 61 61 LYS CE C 42.057 0 . 598 61 61 LYS CG C 25.07 0 . 599 61 61 LYS N N 119.669 0.026 . 600 62 62 ASN H H 7.512 0.008 . 601 62 62 ASN HA H 4.792 0.007 . 602 62 62 ASN HB2 H 2.991 0.008 . 603 62 62 ASN HB3 H 2.677 0.004 . 604 62 62 ASN HD21 H 7.114 0.008 . 605 62 62 ASN HD22 H 7.578 0.01 . 606 62 62 ASN C C 174.357 0 . 607 62 62 ASN CA C 53.307 0.005 . 608 62 62 ASN CB C 39.857 0.028 . 609 62 62 ASN N N 114.492 0.02 . 610 62 62 ASN ND2 N 114.351 0.013 . 611 63 63 ALA H H 7.579 0.006 . 612 63 63 ALA HA H 4.742 0.01 . 613 63 63 ALA HB H 1.561 0.005 . 614 63 63 ALA CA C 50.89 0.034 . 615 63 63 ALA CB C 17.813 0.073 . 616 63 63 ALA N N 125.843 0.027 . 617 64 64 PRO CA C 62.932 0 . 618 64 64 PRO CB C 32.121 0 . 619 64 64 PRO CD C 50.482 0 . 620 64 64 PRO CG C 27.544 0 . 621 65 65 ARG H H 8.477 0.007 . 622 65 65 ARG HA H 4.348 0.013 . 623 65 65 ARG HE H 6.687 0.007 . 624 65 65 ARG N N 123.305 0.013 . 625 65 65 ARG NE N 116.737 0.032 . stop_ save_