data_25789 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of CmPI-II, a serin protease inhibitor isolated from mollusk Cenchitis muricatus ; _BMRB_accession_number 25789 _BMRB_flat_file_name bmr25789.str _Entry_type original _Submission_date 2015-09-01 _Accession_date 2015-09-01 _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 Cabrera-Munoz Aymara . . 2 Rojas Laritza . . 3 'Alonso del Rivero Antigua' Maday . . 4 Pires 'Jose Ricardo' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 236 "13C chemical shifts" 170 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-01 original BMRB . stop_ _Original_release_date 2016-07-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (13)C and (15)N resonance assignments and secondary structure analysis of CmPI-II, a serine protease inhibitor isolated from marine snail Cenchritis muricatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26547437 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cabrera-Munoz Aymara . . 2 Rojas Laritza . . 3 'Alonso del Rivero Antigua' Maday . . 4 Pires 'Jose Ricardo' . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 153 _Page_last 156 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CmPI-II, a serin protease inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 CmPI-II _Molecular_mass 5490.062 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; AEDCVGRKACTREWYPVCGS DGVTYSNPCNFSAQQEQCDP NITIAHMGEC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLU 3 3 ASP 4 4 CYS 5 5 VAL 6 6 GLY 7 7 ARG 8 8 LYS 9 9 ALA 10 10 CYS 11 11 THR 12 12 ARG 13 13 GLU 14 14 TRP 15 15 TYR 16 16 PRO 17 17 VAL 18 18 CYS 19 19 GLY 20 20 SER 21 21 ASP 22 22 GLY 23 23 VAL 24 24 THR 25 25 TYR 26 26 SER 27 27 ASN 28 28 PRO 29 29 CYS 30 30 ASN 31 31 PHE 32 32 SER 33 33 ALA 34 34 GLN 35 35 GLN 36 36 GLU 37 37 GLN 38 38 CYS 39 39 ASP 40 40 PRO 41 41 ASN 42 42 ILE 43 43 THR 44 44 ILE 45 45 ALA 46 46 HIS 47 47 MET 48 48 GLY 49 49 GLU 50 50 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity gastropods 197001 Eukaryota Metazoa Cenchritis muricatus 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 . pCM101 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CmPI-II_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_CmPI-II_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_CmPI-II_15N-13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'Structure validation' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure display' 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $CmPI-II_sample save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CmPI-II_sample save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CmPI-II_15N save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CmPI-II_15N-13C save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CmPI-II_15N-13C save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CmPI-II_15N-13C save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CmPI-II_15N save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $CmPI-II_15N save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CmPI-II_15N-13C save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CmPI-II_15N-13C save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CmPI-II_15N-13C save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CmPI-II_15N-13C save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM phosphate buffer 10mM NaCl' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_dss _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-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $CmPI-II_sample $CmPI-II_15N $CmPI-II_15N-13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $dss _Mol_system_component_name entity _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 ALA HA H 4.133 0.04 1 2 1 1 ALA HB H 1.579 0.04 1 3 1 1 ALA CA C 51.927 0.5 1 4 1 1 ALA CB C 19.432 0.5 1 5 2 2 GLU H H 8.777 0.04 1 6 2 2 GLU HA H 4.778 0.04 1 7 2 2 GLU CA C 56.919 0.5 1 8 2 2 GLU CB C 30.334 0.5 1 9 2 2 GLU N N 120.587 0.5 1 10 3 3 ASP H H 8.491 0.04 1 11 3 3 ASP HA H 4.543 0.04 1 12 3 3 ASP HB2 H 3.511 0.04 2 13 3 3 ASP HB3 H 2.635 0.04 2 14 3 3 ASP N N 121.555 0.5 1 15 4 4 CYS H H 8.347 0.04 1 16 4 4 CYS HA H 4.587 0.04 1 17 4 4 CYS HB2 H 3.001 0.04 1 18 4 4 CYS C C 173.506 0.5 1 19 4 4 CYS CA C 57.905 0.5 1 20 4 4 CYS CB C 38.220 0.5 1 21 4 4 CYS N N 122.792 0.5 1 22 5 5 VAL H H 8.597 0.04 1 23 5 5 VAL HA H 4.591 0.04 1 24 5 5 VAL HB H 1.989 0.04 1 25 5 5 VAL HG1 H 0.965 0.04 1 26 5 5 VAL C C 175.872 0.5 1 27 5 5 VAL CA C 61.756 0.5 1 28 5 5 VAL CB C 34.641 0.5 1 29 5 5 VAL CG1 C 20.898 0.5 1 30 5 5 VAL N N 130.233 0.5 1 31 6 6 GLY H H 8.836 0.04 1 32 6 6 GLY HA2 H 3.047 0.04 2 33 6 6 GLY HA3 H 3.991 0.04 2 34 6 6 GLY C C 173.454 0.5 1 35 6 6 GLY CA C 45.527 0.5 1 36 6 6 GLY N N 115.595 0.5 1 37 7 7 ARG H H 8.760 0.04 1 38 7 7 ARG HA H 4.637 0.04 1 39 7 7 ARG HB2 H 1.756 0.04 2 40 7 7 ARG HB3 H 1.806 0.04 2 41 7 7 ARG HG2 H 1.554 0.04 2 42 7 7 ARG HG3 H 1.645 0.04 2 43 7 7 ARG HD2 H 3.201 0.04 1 44 7 7 ARG HE H 7.197 0.04 1 45 7 7 ARG C C 175.190 0.5 1 46 7 7 ARG CA C 55.528 0.5 1 47 7 7 ARG CB C 32.434 0.5 1 48 7 7 ARG N N 124.372 0.5 1 49 7 7 ARG NE N 85.485 0.5 1 50 8 8 LYS H H 8.497 0.04 1 51 8 8 LYS HA H 4.435 0.04 1 52 8 8 LYS HB2 H 1.597 0.04 1 53 8 8 LYS HG2 H 1.337 0.04 1 54 8 8 LYS HD2 H 1.732 0.04 1 55 8 8 LYS HE2 H 2.914 0.04 1 56 8 8 LYS C C 174.455 0.5 1 57 8 8 LYS CA C 55.630 0.5 1 58 8 8 LYS CB C 36.088 0.5 1 59 8 8 LYS N N 126.364 0.5 1 60 9 9 ALA H H 8.339 0.04 1 61 9 9 ALA HA H 4.462 0.04 1 62 9 9 ALA HB H 1.327 0.04 1 63 9 9 ALA C C 176.690 0.5 1 64 9 9 ALA CA C 52.255 0.5 1 65 9 9 ALA CB C 17.072 0.5 1 66 9 9 ALA N N 126.059 0.5 1 67 10 10 CYS H H 8.103 0.04 1 68 10 10 CYS HA H 5.070 0.04 1 69 10 10 CYS HB2 H 2.807 0.04 2 70 10 10 CYS HB3 H 3.334 0.04 2 71 10 10 CYS C C 175.913 0.5 1 72 10 10 CYS CA C 52.909 0.5 1 73 10 10 CYS CB C 41.080 0.5 1 74 10 10 CYS N N 123.013 0.5 1 75 11 11 THR H H 8.272 0.04 1 76 11 11 THR HA H 4.510 0.04 1 77 11 11 THR HB H 4.583 0.04 1 78 11 11 THR HG2 H 1.332 0.04 1 79 11 11 THR C C 174.887 0.5 1 80 11 11 THR CA C 61.918 0.5 1 81 11 11 THR CB C 69.543 0.5 1 82 11 11 THR CG2 C 21.660 0.5 1 83 11 11 THR N N 113.789 0.5 1 84 12 12 ARG H H 8.585 0.04 1 85 12 12 ARG HA H 4.451 0.04 1 86 12 12 ARG HB2 H 1.831 0.04 1 87 12 12 ARG HG2 H 1.698 0.04 1 88 12 12 ARG HD2 H 3.257 0.04 1 89 12 12 ARG HE H 7.273 0.04 1 90 12 12 ARG C C 176.188 0.5 1 91 12 12 ARG CA C 55.853 0.5 1 92 12 12 ARG CB C 29.473 0.5 1 93 12 12 ARG N N 120.274 0.5 1 94 12 12 ARG NE N 84.987 0.5 1 95 13 13 GLU H H 8.069 0.04 1 96 13 13 GLU HA H 4.206 0.04 1 97 13 13 GLU HB2 H 2.008 0.04 1 98 13 13 GLU HG2 H 2.276 0.04 1 99 13 13 GLU C C 175.542 0.5 1 100 13 13 GLU CA C 57.303 0.5 1 101 13 13 GLU CB C 30.201 0.5 1 102 13 13 GLU N N 122.312 0.5 1 103 14 14 TRP H H 8.823 0.04 1 104 14 14 TRP HA H 5.125 0.04 1 105 14 14 TRP HB2 H 3.197 0.04 2 106 14 14 TRP HB3 H 3.391 0.04 2 107 14 14 TRP HD1 H 7.233 0.04 1 108 14 14 TRP HE1 H 10.309 0.04 1 109 14 14 TRP HE3 H 7.773 0.04 1 110 14 14 TRP HZ2 H 7.451 0.04 1 111 14 14 TRP HZ3 H 7.059 0.04 1 112 14 14 TRP HH2 H 7.154 0.04 1 113 14 14 TRP C C 174.853 0.5 1 114 14 14 TRP CA C 56.388 0.5 1 115 14 14 TRP CB C 29.804 0.5 1 116 14 14 TRP CD1 C 128.274 0.5 1 117 14 14 TRP CE3 C 121.766 0.5 1 118 14 14 TRP CZ2 C 114.477 0.5 1 119 14 14 TRP CZ3 C 121.819 0.5 1 120 14 14 TRP CH2 C 124.677 0.5 1 121 14 14 TRP N N 126.929 0.5 1 122 14 14 TRP NE1 N 129.929 0.5 1 123 15 15 TYR H H 8.949 0.04 1 124 15 15 TYR HA H 4.522 0.04 1 125 15 15 TYR HB2 H 2.819 0.04 2 126 15 15 TYR HB3 H 2.970 0.04 2 127 15 15 TYR HD1 H 7.092 0.04 3 128 15 15 TYR HE1 H 6.782 0.04 3 129 15 15 TYR CB C 38.301 0.5 1 130 15 15 TYR CD1 C 133.137 0.5 3 131 15 15 TYR CE1 C 118.104 0.5 3 132 15 15 TYR N N 129.982 0.5 1 133 16 16 PRO HA H 4.094 0.04 1 134 16 16 PRO HB2 H 0.755 0.04 2 135 16 16 PRO HB3 H 0.977 0.04 2 136 16 16 PRO HG2 H 1.400 0.04 1 137 16 16 PRO HD2 H 1.107 0.04 2 138 16 16 PRO HD3 H 3.044 0.04 2 139 16 16 PRO C C 177.191 0.5 1 140 16 16 PRO CA C 62.523 0.5 1 141 16 16 PRO CB C 32.836 0.5 1 142 16 16 PRO CD C 48.467 0.5 1 143 17 17 VAL H H 8.355 0.04 1 144 17 17 VAL HA H 4.184 0.04 1 145 17 17 VAL HB H 1.783 0.04 1 146 17 17 VAL HG1 H 0.631 0.04 2 147 17 17 VAL HG2 H 0.594 0.04 2 148 17 17 VAL C C 172.678 0.5 1 149 17 17 VAL CA C 60.249 0.5 1 150 17 17 VAL CB C 36.086 0.5 1 151 17 17 VAL CG1 C 22.709 0.5 2 152 17 17 VAL CG2 C 20.036 0.5 2 153 17 17 VAL N N 114.809 0.5 1 154 18 18 CYS H H 8.245 0.04 1 155 18 18 CYS HA H 5.217 0.04 1 156 18 18 CYS HB2 H 1.394 0.04 2 157 18 18 CYS HB3 H 2.357 0.04 2 158 18 18 CYS C C 175.720 0.5 1 159 18 18 CYS CA C 53.874 0.5 1 160 18 18 CYS CB C 38.042 0.5 1 161 18 18 CYS N N 123.493 0.5 1 162 19 19 GLY H H 9.676 0.04 1 163 19 19 GLY HA2 H 4.726 0.04 1 164 19 19 GLY C C 176.356 0.5 1 165 19 19 GLY CA C 45.350 0.5 1 166 19 19 GLY N N 116.182 0.5 1 167 20 20 SER H H 9.783 0.04 1 168 20 20 SER HA H 4.147 0.04 1 169 20 20 SER HB2 H 3.954 0.04 1 170 20 20 SER C C 173.922 0.5 1 171 20 20 SER CA C 61.110 0.5 1 172 20 20 SER CB C 62.104 0.5 1 173 20 20 SER N N 119.167 0.5 1 174 21 21 ASP H H 8.823 0.04 1 175 21 21 ASP HA H 4.512 0.04 1 176 21 21 ASP HB2 H 2.709 0.04 2 177 21 21 ASP HB3 H 3.051 0.04 2 178 21 21 ASP C C 177.137 0.5 1 179 21 21 ASP CA C 53.514 0.5 1 180 21 21 ASP CB C 39.784 0.5 1 181 21 21 ASP N N 120.973 0.5 1 182 22 22 GLY H H 8.448 0.04 1 183 22 22 GLY HA2 H 3.731 0.04 2 184 22 22 GLY HA3 H 4.114 0.04 2 185 22 22 GLY C C 173.782 0.5 1 186 22 22 GLY CA C 45.916 0.5 1 187 22 22 GLY N N 109.625 0.5 1 188 23 23 VAL H H 7.755 0.04 1 189 23 23 VAL HA H 3.850 0.04 1 190 23 23 VAL HB H 2.225 0.04 1 191 23 23 VAL HG1 H 0.711 0.04 2 192 23 23 VAL HG2 H 0.168 0.04 2 193 23 23 VAL CA C 61.747 0.5 1 194 23 23 VAL CB C 33.045 0.5 1 195 23 23 VAL CG1 C 22.077 0.5 2 196 23 23 VAL CG2 C 20.095 0.5 2 197 23 23 VAL N N 124.643 0.5 1 198 24 24 THR H H 8.204 0.04 1 199 24 24 THR HA H 4.751 0.04 1 200 24 24 THR HB H 4.113 0.04 1 201 24 24 THR HG2 H 1.101 0.04 1 202 24 24 THR C C 174.674 0.5 1 203 24 24 THR CA C 62.517 0.5 1 204 24 24 THR CB C 69.332 0.5 1 205 24 24 THR CG2 C 23.741 0.5 1 206 24 24 THR N N 124.128 0.5 1 207 25 25 TYR H H 9.528 0.04 1 208 25 25 TYR HA H 4.580 0.04 1 209 25 25 TYR HB2 H 2.820 0.04 2 210 25 25 TYR HB3 H 2.868 0.04 2 211 25 25 TYR HD2 H 7.057 0.04 3 212 25 25 TYR HE2 H 6.780 0.04 3 213 25 25 TYR C C 176.958 0.5 1 214 25 25 TYR CA C 58.112 0.5 1 215 25 25 TYR CB C 40.957 0.5 1 216 25 25 TYR CD2 C 133.123 0.5 3 217 25 25 TYR CE2 C 117.603 0.5 3 218 25 25 TYR N N 130.525 0.5 1 219 26 26 SER H H 9.300 0.04 1 220 26 26 SER HA H 3.688 0.04 1 221 26 26 SER HB2 H 4.276 0.04 1 222 26 26 SER C C 172.371 0.5 1 223 26 26 SER CA C 61.334 0.5 1 224 26 26 SER CB C 63.624 0.5 1 225 26 26 SER N N 118.275 0.5 1 226 27 27 ASN H H 7.341 0.04 1 227 27 27 ASN HA H 5.456 0.04 1 228 27 27 ASN HB2 H 3.160 0.04 2 229 27 27 ASN HB3 H 3.566 0.04 2 230 27 27 ASN HD21 H 6.301 0.04 2 231 27 27 ASN HD22 H 8.111 0.04 2 232 27 27 ASN CA C 51.882 0.5 1 233 27 27 ASN CB C 36.669 0.5 1 234 27 27 ASN N N 109.467 0.5 1 235 27 27 ASN ND2 N 115.323 0.5 1 236 28 28 PRO HA H 4.225 0.04 1 237 28 28 PRO HB2 H 2.519 0.04 1 238 28 28 PRO HD2 H 3.987 0.04 1 239 28 28 PRO C C 177.600 0.5 1 240 28 28 PRO CA C 65.794 0.5 1 241 28 28 PRO CB C 32.317 0.5 1 242 28 28 PRO CD C 51.201 0.5 1 243 29 29 CYS H H 8.275 0.04 1 244 29 29 CYS HA H 4.371 0.04 1 245 29 29 CYS HB2 H 3.068 0.04 2 246 29 29 CYS HB3 H 3.398 0.04 2 247 29 29 CYS C C 177.390 0.5 1 248 29 29 CYS CA C 60.240 0.5 1 249 29 29 CYS CB C 36.524 0.5 1 250 29 29 CYS N N 120.684 0.5 1 251 30 30 ASN H H 8.653 0.04 1 252 30 30 ASN HA H 4.515 0.04 1 253 30 30 ASN HB2 H 2.805 0.04 2 254 30 30 ASN HB3 H 3.057 0.04 2 255 30 30 ASN HD21 H 7.227 0.04 2 256 30 30 ASN HD22 H 7.466 0.04 2 257 30 30 ASN C C 178.484 0.5 1 258 30 30 ASN CA C 57.010 0.5 1 259 30 30 ASN CB C 39.559 0.5 1 260 30 30 ASN N N 122.591 0.5 1 261 30 30 ASN ND2 N 114.137 0.5 1 262 31 31 PHE H H 7.848 0.04 1 263 31 31 PHE HA H 3.222 0.04 1 264 31 31 PHE HB2 H 2.576 0.04 2 265 31 31 PHE HB3 H 3.004 0.04 2 266 31 31 PHE HD1 H 6.739 0.04 3 267 31 31 PHE HE1 H 6.905 0.04 3 268 31 31 PHE HZ H 6.674 0.04 1 269 31 31 PHE C C 175.893 0.5 1 270 31 31 PHE CA C 61.887 0.5 1 271 31 31 PHE CB C 38.828 0.5 1 272 31 31 PHE CD1 C 130.870 0.5 3 273 31 31 PHE CE1 C 131.358 0.5 3 274 31 31 PHE CZ C 129.780 0.5 1 275 31 31 PHE N N 121.793 0.5 1 276 32 32 SER H H 8.661 0.04 1 277 32 32 SER HA H 3.785 0.04 1 278 32 32 SER HB2 H 4.042 0.04 1 279 32 32 SER C C 175.874 0.5 1 280 32 32 SER CA C 61.991 0.5 1 281 32 32 SER CB C 62.697 0.5 1 282 32 32 SER N N 116.875 0.5 1 283 33 33 ALA H H 7.977 0.04 1 284 33 33 ALA HA H 3.877 0.04 1 285 33 33 ALA HB H 1.323 0.04 1 286 33 33 ALA C C 178.824 0.5 1 287 33 33 ALA CA C 55.115 0.5 1 288 33 33 ALA CB C 18.889 0.5 1 289 33 33 ALA N N 122.924 0.5 1 290 34 34 GLN H H 7.177 0.04 1 291 34 34 GLN HA H 3.595 0.04 1 292 34 34 GLN HB2 H 1.657 0.04 2 293 34 34 GLN HB3 H 2.179 0.04 2 294 34 34 GLN HG2 H 2.042 0.04 2 295 34 34 GLN HG3 H 3.099 0.04 2 296 34 34 GLN HE21 H 6.915 0.04 2 297 34 34 GLN HE22 H 7.962 0.04 2 298 34 34 GLN C C 178.745 0.5 1 299 34 34 GLN CA C 58.880 0.5 1 300 34 34 GLN CB C 27.349 0.5 1 301 34 34 GLN CG C 31.092 0.5 1 302 34 34 GLN N N 119.261 0.5 1 303 34 34 GLN NE2 N 111.618 0.5 1 304 35 35 GLN H H 7.716 0.04 1 305 35 35 GLN HA H 4.008 0.04 1 306 35 35 GLN HB2 H 1.112 0.04 2 307 35 35 GLN HB3 H 1.878 0.04 2 308 35 35 GLN HG2 H 2.008 0.04 2 309 35 35 GLN HG3 H 2.160 0.04 2 310 35 35 GLN HE21 H 7.035 0.04 2 311 35 35 GLN HE22 H 7.695 0.04 2 312 35 35 GLN C C 176.948 0.5 1 313 35 35 GLN CA C 57.174 0.5 1 314 35 35 GLN CB C 29.865 0.5 1 315 35 35 GLN N N 122.346 0.5 1 316 35 35 GLN NE2 N 113.592 0.5 1 317 36 36 GLU H H 8.239 0.04 1 318 36 36 GLU HA H 3.891 0.04 1 319 36 36 GLU HB2 H 1.963 0.04 2 320 36 36 GLU HB3 H 2.052 0.04 2 321 36 36 GLU HG2 H 2.245 0.04 2 322 36 36 GLU HG3 H 2.476 0.04 2 323 36 36 GLU C C 179.191 0.5 1 324 36 36 GLU CA C 58.444 0.5 1 325 36 36 GLU CB C 30.860 0.5 1 326 36 36 GLU CG C 36.758 0.5 1 327 36 36 GLU N N 114.288 0.5 1 328 37 37 GLN H H 7.644 0.04 1 329 37 37 GLN HA H 4.382 0.04 1 330 37 37 GLN HB2 H 2.068 0.04 1 331 37 37 GLN HG2 H 2.307 0.04 2 332 37 37 GLN HG3 H 3.377 0.04 2 333 37 37 GLN HE21 H 6.920 0.04 2 334 37 37 GLN HE22 H 7.986 0.04 2 335 37 37 GLN C C 177.125 0.5 1 336 37 37 GLN CA C 56.848 0.5 1 337 37 37 GLN CB C 30.442 0.5 1 338 37 37 GLN CG C 34.028 0.5 1 339 37 37 GLN N N 112.767 0.5 1 340 37 37 GLN NE2 N 111.726 0.5 1 341 38 38 CYS H H 7.704 0.04 1 342 38 38 CYS HA H 5.033 0.04 1 343 38 38 CYS HB2 H 2.873 0.04 2 344 38 38 CYS HB3 H 3.051 0.04 2 345 38 38 CYS C C 174.561 0.5 1 346 38 38 CYS CA C 54.813 0.5 1 347 38 38 CYS CB C 41.981 0.5 1 348 38 38 CYS N N 115.172 0.5 1 349 39 39 ASP H H 7.824 0.04 1 350 39 39 ASP HA H 5.035 0.04 1 351 39 39 ASP HB2 H 2.462 0.04 2 352 39 39 ASP HB3 H 2.806 0.04 2 353 39 39 ASP CA C 51.652 0.5 1 354 39 39 ASP CB C 41.995 0.5 1 355 39 39 ASP N N 118.112 0.5 1 356 40 40 PRO HA H 4.682 0.04 1 357 40 40 PRO HB2 H 2.003 0.04 2 358 40 40 PRO HB3 H 2.377 0.04 2 359 40 40 PRO HG2 H 1.883 0.04 1 360 40 40 PRO HD2 H 3.589 0.04 2 361 40 40 PRO HD3 H 3.839 0.04 2 362 40 40 PRO C C 177.751 0.5 1 363 40 40 PRO CA C 63.531 0.5 1 364 40 40 PRO CB C 32.479 0.5 1 365 40 40 PRO CD C 50.390 0.5 1 366 41 41 ASN H H 8.183 0.04 1 367 41 41 ASN HA H 4.710 0.04 1 368 41 41 ASN HB2 H 2.882 0.04 1 369 41 41 ASN HD21 H 7.450 0.04 1 370 41 41 ASN C C 175.877 0.5 1 371 41 41 ASN CA C 53.533 0.5 1 372 41 41 ASN CB C 39.317 0.5 1 373 41 41 ASN N N 114.538 0.5 1 374 41 41 ASN ND2 N 115.432 0.5 1 375 42 42 ILE H H 7.260 0.04 1 376 42 42 ILE HA H 4.188 0.04 1 377 42 42 ILE HB H 1.940 0.04 1 378 42 42 ILE HG12 H 1.338 0.04 2 379 42 42 ILE HG13 H 1.636 0.04 2 380 42 42 ILE HG2 H 0.911 0.04 1 381 42 42 ILE HD1 H 0.633 0.04 1 382 42 42 ILE C C 174.947 0.5 1 383 42 42 ILE CA C 62.863 0.5 1 384 42 42 ILE CB C 39.653 0.5 1 385 42 42 ILE CG1 C 25.383 0.5 1 386 42 42 ILE CG2 C 17.314 0.5 1 387 42 42 ILE CD1 C 14.048 0.5 1 388 42 42 ILE N N 117.609 0.5 1 389 43 43 THR H H 8.828 0.04 1 390 43 43 THR HA H 4.814 0.04 1 391 43 43 THR HB H 4.203 0.04 1 392 43 43 THR HG2 H 1.178 0.04 1 393 43 43 THR C C 173.737 0.5 1 394 43 43 THR CA C 60.118 0.5 1 395 43 43 THR CB C 72.559 0.5 1 396 43 43 THR CG2 C 22.174 0.5 1 397 43 43 THR N N 114.448 0.5 1 398 44 44 ILE H H 8.487 0.04 1 399 44 44 ILE HA H 3.475 0.04 1 400 44 44 ILE HB H 1.441 0.04 1 401 44 44 ILE HG12 H -0.595 0.04 2 402 44 44 ILE HG13 H 0.022 0.04 2 403 44 44 ILE HG2 H 0.356 0.04 1 404 44 44 ILE HD1 H 0.380 0.04 1 405 44 44 ILE C C 176.400 0.5 1 406 44 44 ILE CA C 62.849 0.5 1 407 44 44 ILE CB C 37.712 0.5 1 408 44 44 ILE CG1 C 27.287 0.5 1 409 44 44 ILE CG2 C 16.857 0.5 1 410 44 44 ILE CD1 C 12.865 0.5 1 411 44 44 ILE N N 121.256 0.5 1 412 45 45 ALA H H 9.195 0.04 1 413 45 45 ALA HA H 4.210 0.04 1 414 45 45 ALA HB H 1.168 0.04 1 415 45 45 ALA C C 178.725 0.5 1 416 45 45 ALA CA C 54.537 0.5 1 417 45 45 ALA CB C 19.216 0.5 1 418 45 45 ALA N N 135.414 0.5 1 419 46 46 HIS H H 7.240 0.04 1 420 46 46 HIS HA H 4.608 0.04 1 421 46 46 HIS HB2 H 3.204 0.04 2 422 46 46 HIS HB3 H 3.820 0.04 2 423 46 46 HIS HD2 H 7.212 0.04 1 424 46 46 HIS HE1 H 8.735 0.04 1 425 46 46 HIS C C 173.062 0.5 1 426 46 46 HIS CA C 54.573 0.5 1 427 46 46 HIS CB C 29.351 0.5 1 428 46 46 HIS CD2 C 121.406 0.5 1 429 46 46 HIS CE1 C 137.116 0.5 1 430 46 46 HIS N N 106.909 0.5 1 431 47 47 MET H H 9.092 0.04 1 432 47 47 MET HA H 4.655 0.04 1 433 47 47 MET HB2 H 2.048 0.04 2 434 47 47 MET HB3 H 2.894 0.04 2 435 47 47 MET HE H 1.872 0.04 1 436 47 47 MET C C 179.036 0.5 1 437 47 47 MET CA C 54.965 0.5 1 438 47 47 MET CB C 31.458 0.5 1 439 47 47 MET CE C 16.877 0.5 1 440 47 47 MET N N 119.326 0.5 1 441 48 48 GLY H H 8.162 0.04 1 442 48 48 GLY HA2 H 3.379 0.04 2 443 48 48 GLY HA3 H 4.519 0.04 2 444 48 48 GLY C C 170.539 0.5 1 445 48 48 GLY CA C 44.288 0.5 1 446 48 48 GLY N N 114.963 0.5 1 447 49 49 GLU H H 8.225 0.04 1 448 49 49 GLU HA H 3.971 0.04 1 449 49 49 GLU HB2 H 1.975 0.04 2 450 49 49 GLU HB3 H 2.208 0.04 2 451 49 49 GLU C C 178.243 0.5 1 452 49 49 GLU CA C 56.770 0.5 1 453 49 49 GLU CB C 30.475 0.5 1 454 49 49 GLU N N 113.303 0.5 1 455 50 50 CYS H H 8.373 0.04 1 456 50 50 CYS HA H 4.396 0.04 1 457 50 50 CYS HB2 H 2.593 0.04 2 458 50 50 CYS HB3 H 3.164 0.04 2 459 50 50 CYS CA C 56.403 0.5 1 460 50 50 CYS CB C 38.074 0.5 1 461 50 50 CYS N N 124.377 0.5 1 stop_ save_