data_18710 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Refined solution structure of recombinant brazzein at low temperature ; _BMRB_accession_number 18710 _BMRB_flat_file_name bmr18710.str _Entry_type original _Submission_date 2012-09-12 _Accession_date 2012-09-12 _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 Cornilescu Claudia C. . 2 Cornilescu Gabriel . . 3 Tonelli Marco . . 4 Markley John L. . 5 Assadi-Porter Fariba M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "13C chemical shifts" 223 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-29 update BMRB 'update entry citation' 2012-10-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Temperature-dependent conformational change affecting Tyr11 and sweetness loops of brazzein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23349025 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu Claudia C. . 2 Cornilescu Gabriel . . 3 Rao Hongyu . . 4 Porter Sarah F. . 5 Tonelli Marco . . 6 Derider Michele L. . 7 Markley John L. . 8 Assadi-Porter Fariba M. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 81 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 919 _Page_last 925 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'recombinant brazzein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'recombinant brazzein' $brazzein 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_brazzein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6380.253 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; DKCKKVYENYPVSKCQLANQ CNYDCKLDKHARSGECFYDE KRNLQCICDYCEY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASP 2 3 LYS 3 4 CYS 4 5 LYS 5 6 LYS 6 7 VAL 7 8 TYR 8 9 GLU 9 10 ASN 10 11 TYR 11 12 PRO 12 13 VAL 13 14 SER 14 15 LYS 15 16 CYS 16 17 GLN 17 18 LEU 18 19 ALA 19 20 ASN 20 21 GLN 21 22 CYS 22 23 ASN 23 24 TYR 24 25 ASP 25 26 CYS 26 27 LYS 27 28 LEU 28 29 ASP 29 30 LYS 30 31 HIS 31 32 ALA 32 33 ARG 33 34 SER 34 35 GLY 35 36 GLU 36 37 CYS 37 38 PHE 38 39 TYR 39 40 ASP 40 41 GLU 41 42 LYS 42 43 ARG 43 44 ASN 44 45 LEU 45 46 GLN 46 47 CYS 47 48 ILE 48 49 CYS 49 50 ASP 50 51 TYR 51 52 CYS 52 53 GLU 53 54 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 16215 wt-brazzein 100.00 53 100.00 100.00 3.30e-28 BMRB 16978 CKR-brazzein 94.34 106 98.00 100.00 6.35e-25 BMRB 4067 brazzein 100.00 54 100.00 100.00 3.37e-28 PDB 1BRZ "Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures" 98.11 54 100.00 100.00 1.91e-27 PDB 2BRZ "Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure" 98.11 54 100.00 100.00 1.91e-27 PDB 2KGQ "Refined Solution Structure Of Des-pyro Glu Brazzein" 98.11 53 100.00 100.00 1.87e-27 PDB 2KYQ "1h, 15n, 13c Chemical Shifts And Structure Of Ckr-Brazzein" 92.45 53 97.96 100.00 4.96e-25 PDB 2LY5 "Refined Solution Structure Of Recombinant Brazzein" 98.11 53 100.00 100.00 1.87e-27 PDB 2LY6 "Refined Solution Structure Of Recombinant Brazzein At Low Temperature" 98.11 53 100.00 100.00 1.87e-27 PDB 4HE7 "Crystal Structure Of Brazzein" 100.00 54 100.00 100.00 3.37e-28 GB ACK76425 "brazzein [synthetic construct]" 100.00 54 100.00 100.00 2.81e-28 GB AGM38242 "brazzein [synthetic construct]" 100.00 54 100.00 100.00 2.52e-28 SP P56552 "RecName: Full=Defensin-like protein; AltName: Full=Brazzein" 100.00 54 100.00 100.00 2.81e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $brazzein 'Pentadiplandra brazzeana baillon' 43545 Eukaryota Viridiplantae Pentadiplandra brazzeana 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 $brazzein 'recombinant technology' . Escherichia coli . pET24d 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $brazzein . mM 1 2 '[U-13C; U-15N]' 'sodium chloride' 5 mM . . 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'backbone torsion angles' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_2D_1H-13C_HSQC_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 5 0.1 mM pH 5.2 0.1 pH pressure 1 . atm temperature 273 . 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 126.692 internal indirect . . . 0.25 water H 1 protons ppm 4.993 internal direct . . . 1.0000 water N 15 protons ppm 119.434 internal indirect . . . 0.10 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' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 'recombinant brazzein' _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 2 1 ASP HA H 4.193 . . 2 2 1 ASP HB3 H 2.823 . . 3 2 1 ASP CA C 53.258 . . 4 2 1 ASP CB C 40.558 . . 5 3 2 LYS HA H 4.246 . . 6 3 2 LYS HB3 H 1.844 . . 7 3 2 LYS HG3 H 1.399 . . 8 3 2 LYS HD3 H 1.635 . . 9 3 2 LYS HE3 H 2.988 . . 10 3 2 LYS C C 176.970 . . 11 3 2 LYS CA C 57.314 . . 12 3 2 LYS CB C 32.511 . . 13 3 2 LYS CG C 24.689 . . 14 3 2 LYS CD C 29.173 . . 15 3 2 LYS CE C 42.063 . . 16 4 3 CYS H H 8.552 . . 17 4 3 CYS HA H 4.614 . . 18 4 3 CYS HB2 H 2.95 . . 19 4 3 CYS HB3 H 3.257 . . 20 4 3 CYS C C 174.336 . . 21 4 3 CYS CA C 57.281 . . 22 4 3 CYS CB C 41.329 . . 23 4 3 CYS N N 117.663 . . 24 5 4 LYS H H 8.067 . . 25 5 4 LYS HA H 5.519 . . 26 5 4 LYS HB2 H 1.434 . . 27 5 4 LYS HB3 H 1.703 . . 28 5 4 LYS HG2 H 1.231 . . 29 5 4 LYS HG3 H 1.266 . . 30 5 4 LYS HD3 H 1.401 . . 31 5 4 LYS HE3 H 2.800 . . 32 5 4 LYS C C 176.806 . . 33 5 4 LYS CA C 54.755 . . 34 5 4 LYS CB C 34.548 . . 35 5 4 LYS CG C 25.481 . . 36 5 4 LYS CD C 29.208 . . 37 5 4 LYS CE C 42.212 . . 38 5 4 LYS N N 118.468 . . 39 6 5 LYS H H 9.043 . . 40 6 5 LYS HA H 4.716 . . 41 6 5 LYS HB2 H 1.791 . . 42 6 5 LYS HB3 H 1.855 . . 43 6 5 LYS HG2 H 1.281 . . 44 6 5 LYS HG3 H 1.399 . . 45 6 5 LYS HD2 H 1.401 . . 46 6 5 LYS HD3 H 1.635 . . 47 6 5 LYS HE3 H 2.716 . . 48 6 5 LYS C C 176.149 . . 49 6 5 LYS CA C 55.267 . . 50 6 5 LYS CB C 36.779 . . 51 6 5 LYS CG C 24.728 . . 52 6 5 LYS CD C 29.190 . . 53 6 5 LYS CE C 42.045 . . 54 6 5 LYS N N 121.028 . . 55 7 6 VAL H H 8.991 . . 56 7 6 VAL HA H 3.897 . . 57 7 6 VAL HB H 1.975 . . 58 7 6 VAL HG1 H 0.840 . . 59 7 6 VAL HG2 H 0.985 . . 60 7 6 VAL C C 175.013 . . 61 7 6 VAL CA C 63.816 . . 62 7 6 VAL CB C 33.142 . . 63 7 6 VAL CG1 C 20.904 . . 64 7 6 VAL CG2 C 22.784 . . 65 7 6 VAL N N 128.686 . . 66 8 7 TYR H H 9.265 . . 67 8 7 TYR HA H 4.371 . . 68 8 7 TYR HB2 H 2.72 . . 69 8 7 TYR HB3 H 3.05 . . 70 8 7 TYR HD2 H 6.867 . . 71 8 7 TYR HE2 H 6.794 . . 72 8 7 TYR C C 175.018 . . 73 8 7 TYR CA C 55.387 . . 74 8 7 TYR CB C 35.82 . . 75 8 7 TYR CD2 C 132.758 . . 76 8 7 TYR CE2 C 118.209 . . 77 8 7 TYR N N 129.909 . . 78 9 8 GLU H H 9.217 . . 79 9 8 GLU HA H 4.111 . . 80 9 8 GLU HB2 H 1.948 . . 81 9 8 GLU HB3 H 2.026 . . 82 9 8 GLU HG3 H 2.359 . . 83 9 8 GLU C C 177.071 . . 84 9 8 GLU CA C 58.159 . . 85 9 8 GLU CB C 29.088 . . 86 9 8 GLU CG C 35.895 . . 87 9 8 GLU N N 131.262 . . 88 10 9 ASN H H 9.445 . . 89 10 9 ASN HA H 4.354 . . 90 10 9 ASN HB2 H 3.000 . . 91 10 9 ASN HB3 H 3.018 . . 92 10 9 ASN HD21 H 7.098 . . 93 10 9 ASN HD22 H 7.783 . . 94 10 9 ASN C C 174.465 . . 95 10 9 ASN CA C 54.501 . . 96 10 9 ASN CB C 37.072 . . 97 10 9 ASN N N 115.995 . . 98 10 9 ASN ND2 N 114.790 . . 99 11 10 TYR H H 7.533 . . 100 11 10 TYR HA H 4.108 . . 101 11 10 TYR HD1 H 6.46 . . 102 11 10 TYR HE1 H 6.42 . . 103 11 10 TYR HE2 H 5.99 . . 104 11 10 TYR HH H 10.13 . . 105 11 10 TYR CA C 57.395 . . 106 11 10 TYR CB C 39.30 . . 107 11 10 TYR CD1 C 134.1 . . 108 11 10 TYR CE1 C 117.2 . . 109 11 10 TYR CE2 C 117.3 . . 110 11 10 TYR N N 122.981 . . 111 12 11 PRO HA H 4.408 . . 112 12 11 PRO HB2 H 1.707 . . 113 12 11 PRO HB3 H 2.010 . . 114 12 11 PRO HG2 H 1.584 . . 115 12 11 PRO HG3 H 1.700 . . 116 12 11 PRO HD2 H 2.080 . . 117 12 11 PRO HD3 H 3.474 . . 118 12 11 PRO C C 176.771 . . 119 12 11 PRO CA C 62.008 . . 120 12 11 PRO CB C 30.318 . . 121 12 11 PRO CG C 27.598 . . 122 12 11 PRO CD C 50.427 . . 123 13 12 VAL H H 8.195 . . 124 13 12 VAL HA H 3.784 . . 125 13 12 VAL HB H 2.168 . . 126 13 12 VAL HG1 H 1.068 . . 127 13 12 VAL HG2 H 1.035 . . 128 13 12 VAL C C 178.748 . . 129 13 12 VAL CA C 65.650 . . 130 13 12 VAL CB C 31.465 . . 131 13 12 VAL CG1 C 21.345 . . 132 13 12 VAL CG2 C 20.472 . . 133 13 12 VAL N N 124.171 . . 134 14 13 SER H H 8.577 . . 135 14 13 SER HA H 4.092 . . 136 14 13 SER HB3 H 3.774 . . 137 14 13 SER C C 177.862 . . 138 14 13 SER CA C 61.3 . . 139 14 13 SER CB C 61.302 . . 140 14 13 SER N N 118.320 . . 141 15 14 LYS H H 7.886 . . 142 15 14 LYS HA H 4.003 . . 143 15 14 LYS HB2 H 1.824 . . 144 15 14 LYS HB3 H 1.859 . . 145 15 14 LYS HG2 H 1.161 . . 146 15 14 LYS HG3 H 1.408 . . 147 15 14 LYS HD2 H 1.263 . . 148 15 14 LYS HD3 H 1.437 . . 149 15 14 LYS HE2 H 2.560 . . 150 15 14 LYS HE3 H 2.657 . . 151 15 14 LYS C C 178.744 . . 152 15 14 LYS CA C 59.710 . . 153 15 14 LYS CB C 31.387 . . 154 15 14 LYS CG C 26.886 . . 155 15 14 LYS CD C 29.472 . . 156 15 14 LYS CE C 41.528 . . 157 15 14 LYS N N 121.997 . . 158 16 15 CYS H H 7.848 . . 159 16 15 CYS HA H 4.700 . . 160 16 15 CYS HB2 H 3.163 . . 161 16 15 CYS HB3 H 2.969 . . 162 16 15 CYS C C 175.843 . . 163 16 15 CYS CA C 58.052 . . 164 16 15 CYS CB C 40.413 . . 165 16 15 CYS N N 115.824 . . 166 17 16 GLN H H 7.398 . . 167 17 16 GLN HA H 4.152 . . 168 17 16 GLN HB2 H 1.941 . . 169 17 16 GLN HB3 H 2.228 . . 170 17 16 GLN HG2 H 2.337 . . 171 17 16 GLN HG3 H 2.375 . . 172 17 16 GLN HE21 H 6.858 . . 173 17 16 GLN HE22 H 7.485 . . 174 17 16 GLN C C 175.310 . . 175 17 16 GLN CA C 56.249 . . 176 17 16 GLN CB C 28.656 . . 177 17 16 GLN CG C 33.742 . . 178 17 16 GLN N N 115.165 . . 179 17 16 GLN NE2 N 111.980 . . 180 18 17 LEU H H 7.354 . . 181 18 17 LEU HA H 4.483 . . 182 18 17 LEU HB2 H 1.518 . . 183 18 17 LEU HB3 H 1.894 . . 184 18 17 LEU HG H 1.616 . . 185 18 17 LEU HD1 H 0.820 . . 186 18 17 LEU HD2 H 0.877 . . 187 18 17 LEU C C 176.211 . . 188 18 17 LEU CA C 53.369 . . 189 18 17 LEU CB C 42.178 . . 190 18 17 LEU CG C 26.551 . . 191 18 17 LEU CD1 C 23.144 . . 192 18 17 LEU CD2 C 25.299 . . 193 18 17 LEU N N 121.702 . . 194 19 18 ALA H H 8.735 . . 195 19 18 ALA HA H 4.075 . . 196 19 18 ALA HB H 1.323 . . 197 19 18 ALA C C 179.107 . . 198 19 18 ALA CA C 53.898 . . 199 19 18 ALA CB C 17.999 . . 200 19 18 ALA N N 128.501 . . 201 20 19 ASN H H 9.284 . . 202 20 19 ASN HA H 4.578 . . 203 20 19 ASN HB2 H 2.731 . . 204 20 19 ASN HB3 H 3.020 . . 205 20 19 ASN HD21 H 7.261 . . 206 20 19 ASN HD22 H 7.853 . . 207 20 19 ASN C C 174.900 . . 208 20 19 ASN CA C 55.138 . . 209 20 19 ASN CB C 39.323 . . 210 20 19 ASN N N 116.786 . . 211 20 19 ASN ND2 N 115.465 . . 212 21 20 GLN H H 7.696 . . 213 21 20 GLN HA H 3.777 . . 214 21 20 GLN HB2 H 1.959 . . 215 21 20 GLN HB3 H 2.420 . . 216 21 20 GLN HG2 H 2.217 . . 217 21 20 GLN HG3 H 2.605 . . 218 21 20 GLN HE21 H 6.769 . . 219 21 20 GLN HE22 H 8.042 . . 220 21 20 GLN C C 176.327 . . 221 21 20 GLN CA C 59.469 . . 222 21 20 GLN CB C 29.438 . . 223 21 20 GLN CG C 33.892 . . 224 21 20 GLN N N 123.178 . . 225 21 20 GLN NE2 N 117.839 . . 226 22 21 CYS H H 8.495 . . 227 22 21 CYS HA H 4.254 . . 228 22 21 CYS HB2 H 2.808 . . 229 22 21 CYS HB3 H 2.459 . . 230 22 21 CYS C C 175.955 . . 231 22 21 CYS CA C 58.392 . . 232 22 21 CYS CB C 38.574 . . 233 22 21 CYS N N 119.327 . . 234 23 22 ASN H H 8.224 . . 235 23 22 ASN HA H 3.765 . . 236 23 22 ASN HB2 H 2.665 . . 237 23 22 ASN HB3 H 3.020 . . 238 23 22 ASN HD21 H 7.005 . . 239 23 22 ASN HD22 H 7.669 . . 240 23 22 ASN C C 175.773 . . 241 23 22 ASN CA C 57.865 . . 242 23 22 ASN CB C 39.261 . . 243 23 22 ASN N N 119.489 . . 244 23 22 ASN ND2 N 113.908 . . 245 24 23 TYR H H 8.296 . . 246 24 23 TYR HA H 3.826 . . 247 24 23 TYR HB2 H 3.120 . . 248 24 23 TYR HB3 H 3.200 . . 249 24 23 TYR HD1 H 7.19 . . 250 24 23 TYR HE1 H 6.80 . . 251 24 23 TYR C C 178.310 . . 252 24 23 TYR CA C 61.740 . . 253 24 23 TYR CB C 38.57 . . 254 24 23 TYR CD1 C 133.498 . . 255 24 23 TYR CE1 C 118.311 . . 256 24 23 TYR N N 118.459 . . 257 25 24 ASP H H 9.105 . . 258 25 24 ASP HA H 4.604 . . 259 25 24 ASP HB2 H 2.773 . . 260 25 24 ASP HB3 H 3.163 . . 261 25 24 ASP C C 179.719 . . 262 25 24 ASP CA C 57.604 . . 263 25 24 ASP CB C 40.384 . . 264 25 24 ASP N N 119.944 . . 265 26 25 CYS H H 9.403 . . 266 26 25 CYS HA H 4.077 . . 267 26 25 CYS HB2 H 2.822 . . 268 26 25 CYS HB3 H 2.234 . . 269 26 25 CYS C C 177.789 . . 270 26 25 CYS CA C 60.528 . . 271 26 25 CYS CB C 36.640 . . 272 26 25 CYS N N 120.503 . . 273 27 26 LYS H H 7.652 . . 274 27 26 LYS HA H 4.003 . . 275 27 26 LYS HB3 H 1.624 . . 276 27 26 LYS HG2 H 1.058 . . 277 27 26 LYS HG3 H 1.358 . . 278 27 26 LYS HD2 H 1.476 . . 279 27 26 LYS HD3 H 1.613 . . 280 27 26 LYS HE3 H 2.877 . . 281 27 26 LYS C C 177.792 . . 282 27 26 LYS CA C 59.710 . . 283 27 26 LYS CB C 32.202 . . 284 27 26 LYS CG C 24.263 . . 285 27 26 LYS CD C 29.808 . . 286 27 26 LYS CE C 41.261 . . 287 27 26 LYS N N 119.866 . . 288 28 27 LEU H H 8.129 . . 289 28 27 LEU HA H 4.021 . . 290 28 27 LEU HB2 H 1.335 . . 291 28 27 LEU HB3 H 1.643 . . 292 28 27 LEU HG H 1.503 . . 293 28 27 LEU HD1 H 0.767 . . 294 28 27 LEU HD2 H 0.844 . . 295 28 27 LEU C C 178.369 . . 296 28 27 LEU CA C 57.501 . . 297 28 27 LEU CB C 42.271 . . 298 28 27 LEU CG C 27.410 . . 299 28 27 LEU CD1 C 23.663 . . 300 28 27 LEU CD2 C 24.840 . . 301 28 27 LEU N N 119.921 . . 302 29 28 ASP H H 9.053 . . 303 29 28 ASP HA H 4.383 . . 304 29 28 ASP HB2 H 2.777 . . 305 29 28 ASP HB3 H 2.945 . . 306 29 28 ASP C C 178.274 . . 307 29 28 ASP CA C 56.076 . . 308 29 28 ASP CB C 40.360 . . 309 29 28 ASP N N 117.215 . . 310 30 29 LYS H H 6.601 . . 311 30 29 LYS HA H 4.445 . . 312 30 29 LYS HB2 H 2.257 . . 313 30 29 LYS HB3 H 2.310 . . 314 30 29 LYS HG2 H 0.849 . . 315 30 29 LYS HG3 H 1.190 . . 316 30 29 LYS HD3 H 1.175 . . 317 30 29 LYS HE2 H 1.313 . . 318 30 29 LYS HE3 H 2.095 . . 319 30 29 LYS C C 176.629 . . 320 30 29 LYS CA C 52.979 . . 321 30 29 LYS CB C 31.678 . . 322 30 29 LYS CG C 24.756 . . 323 30 29 LYS CD C 27.665 . . 324 30 29 LYS CE C 41.020 . . 325 30 29 LYS N N 111.912 . . 326 31 30 HIS H H 6.937 . . 327 31 30 HIS HA H 4.560 . . 328 31 30 HIS HB2 H 3.446 . . 329 31 30 HIS HB3 H 3.524 . . 330 31 30 HIS HD2 H 7.18 . . 331 31 30 HIS HE1 H 8.566 . . 332 31 30 HIS C C 174.202 . . 333 31 30 HIS CA C 56.134 . . 334 31 30 HIS CB C 25.61 . . 335 31 30 HIS CD2 C 119.396 . . 336 31 30 HIS CE1 C 136.139 . . 337 31 30 HIS N N 112.584 . . 338 32 31 ALA H H 7.639 . . 339 32 31 ALA HA H 4.053 . . 340 32 31 ALA HB H 0.477 . . 341 32 31 ALA C C 175.340 . . 342 32 31 ALA CA C 50.608 . . 343 32 31 ALA CB C 18.912 . . 344 32 31 ALA N N 120.390 . . 345 33 32 ARG H H 8.270 . . 346 33 32 ARG HA H 4.091 . . 347 33 32 ARG HB2 H 1.174 . . 348 33 32 ARG HB3 H 1.386 . . 349 33 32 ARG HG2 H 1.187 . . 350 33 32 ARG HG3 H 1.384 . . 351 33 32 ARG HD2 H 2.085 . . 352 33 32 ARG HD3 H 2.371 . . 353 33 32 ARG HE H 6.983 . . 354 33 32 ARG C C 176.630 . . 355 33 32 ARG CA C 57.938 . . 356 33 32 ARG CB C 30.555 . . 357 33 32 ARG CG C 27.780 . . 358 33 32 ARG CD C 43.136 . . 359 33 32 ARG N N 116.855 . . 360 33 32 ARG NE N 84.54 . . 361 34 33 SER H H 8.073 . . 362 34 33 SER HA H 4.563 . . 363 34 33 SER HB2 H 3.923 . . 364 34 33 SER HB3 H 4.116 . . 365 34 33 SER C C 173.047 . . 366 34 33 SER CA C 57.747 . . 367 34 33 SER CB C 65.477 . . 368 34 33 SER N N 109.872 . . 369 35 34 GLY H H 8.869 . . 370 35 34 GLY HA2 H 4.773 . . 371 35 34 GLY HA3 H 3.957 . . 372 35 34 GLY C C 170.741 . . 373 35 34 GLY CA C 46.918 . . 374 35 34 GLY N N 107.697 . . 375 36 35 GLU H H 8.226 . . 376 36 35 GLU HA H 4.152 . . 377 36 35 GLU HB2 H 1.779 . . 378 36 35 GLU HB3 H 1.999 . . 379 36 35 GLU HG2 H 1.88 . . 380 36 35 GLU HG3 H 1.957 . . 381 36 35 GLU C C 173.995 . . 382 36 35 GLU CA C 55.491 . . 383 36 35 GLU CB C 32.274 . . 384 36 35 GLU CG C 34.611 . . 385 36 35 GLU N N 118.971 . . 386 37 36 CYS H H 8.851 . . 387 37 36 CYS HA H 6.114 . . 388 37 36 CYS HB2 H 3.631 . . 389 37 36 CYS HB3 H 2.434 . . 390 37 36 CYS C C 173.692 . . 391 37 36 CYS CA C 56.316 . . 392 37 36 CYS CB C 45.938 . . 393 37 36 CYS N N 120.679 . . 394 38 37 PHE H H 9.072 . . 395 38 37 PHE HA H 4.675 . . 396 38 37 PHE HB2 H 2.63 . . 397 38 37 PHE HB3 H 3.093 . . 398 38 37 PHE HD1 H 7.19 . . 399 38 37 PHE HE1 H 7.31 . . 400 38 37 PHE HZ H 7.128 . . 401 38 37 PHE C C 175.480 . . 402 38 37 PHE CA C 56.738 . . 403 38 37 PHE CB C 43.78 . . 404 38 37 PHE CD1 C 132.478 . . 405 38 37 PHE CE1 C 131.414 . . 406 38 37 PHE CZ C 129.495 . . 407 38 37 PHE N N 120.484 . . 408 39 38 TYR H H 9.002 . . 409 39 38 TYR HA H 4.788 . . 410 39 38 TYR HB3 H 2.853 . . 411 39 38 TYR HD2 H 6.85 . . 412 39 38 TYR HE2 H 6.75 . . 413 39 38 TYR C C 176.738 . . 414 39 38 TYR CA C 58.938 . . 415 39 38 TYR CB C 40.26 . . 416 39 38 TYR CD2 C 132.859 . . 417 39 38 TYR CE2 C 118.519 . . 418 39 38 TYR N N 122.666 . . 419 40 39 ASP H H 8.707 . . 420 40 39 ASP HA H 4.688 . . 421 40 39 ASP HB2 H 2.825 . . 422 40 39 ASP HB3 H 3.334 . . 423 40 39 ASP C C 178.719 . . 424 40 39 ASP CA C 52.230 . . 425 40 39 ASP CB C 40.964 . . 426 40 39 ASP N N 123.525 . . 427 41 40 GLU H H 9.098 . . 428 41 40 GLU HA H 4.149 . . 429 41 40 GLU HB3 H 2.094 . . 430 41 40 GLU HG3 H 2.359 . . 431 41 40 GLU C C 177.487 . . 432 41 40 GLU CA C 58.920 . . 433 41 40 GLU CB C 28.653 . . 434 41 40 GLU CG C 35.895 . . 435 41 40 GLU N N 118.054 . . 436 42 41 LYS H H 8.104 . . 437 42 41 LYS HA H 4.371 . . 438 42 41 LYS HB2 H 1.771 . . 439 42 41 LYS HB3 H 2.026 . . 440 42 41 LYS HG2 H 1.316 . . 441 42 41 LYS HG3 H 1.403 . . 442 42 41 LYS HD3 H 1.625 . . 443 42 41 LYS HE3 H 2.946 . . 444 42 41 LYS C C 175.319 . . 445 42 41 LYS CA C 55.387 . . 446 42 41 LYS CB C 31.935 . . 447 42 41 LYS CG C 25.392 . . 448 42 41 LYS CD C 28.922 . . 449 42 41 LYS CE C 42.071 . . 450 42 41 LYS N N 120.287 . . 451 43 42 ARG H H 8.305 . . 452 43 42 ARG HA H 3.574 . . 453 43 42 ARG HB3 H 2.039 . . 454 43 42 ARG HG2 H 1.408 . . 455 43 42 ARG HG3 H 1.495 . . 456 43 42 ARG HD3 H 2.946 . . 457 43 42 ARG HE H 6.906 . . 458 43 42 ARG C C 174.823 . . 459 43 42 ARG CA C 57.119 . . 460 43 42 ARG CB C 25.584 . . 461 43 42 ARG CG C 26.567 . . 462 43 42 ARG CD C 42.071 . . 463 43 42 ARG N N 113.150 . . 464 43 42 ARG NE N 82.79 . . 465 44 43 ASN H H 8.771 . . 466 44 43 ASN HA H 4.954 . . 467 44 43 ASN HB2 H 2.583 . . 468 44 43 ASN HB3 H 2.90 . . 469 44 43 ASN HD21 H 7.142 . . 470 44 43 ASN HD22 H 8.343 . . 471 44 43 ASN C C 174.806 . . 472 44 43 ASN CA C 52.653 . . 473 44 43 ASN CB C 39.081 . . 474 44 43 ASN N N 118.284 . . 475 44 43 ASN ND2 N 117.682 . . 476 45 44 LEU H H 8.740 . . 477 45 44 LEU HA H 4.040 . . 478 45 44 LEU HB2 H 1.167 . . 479 45 44 LEU HB3 H 1.475 . . 480 45 44 LEU HG H 1.213 . . 481 45 44 LEU HD1 H 0.140 . . 482 45 44 LEU HD2 H 0.338 . . 483 45 44 LEU C C 175.554 . . 484 45 44 LEU CA C 55.030 . . 485 45 44 LEU CB C 42.855 . . 486 45 44 LEU CG C 26.435 . . 487 45 44 LEU CD1 C 22.714 . . 488 45 44 LEU CD2 C 25.128 . . 489 45 44 LEU N N 126.852 . . 490 46 45 GLN H H 8.462 . . 491 46 45 GLN HA H 4.640 . . 492 46 45 GLN HB2 H 1.844 . . 493 46 45 GLN HB3 H 2.004 . . 494 46 45 GLN HG3 H 2.273 . . 495 46 45 GLN HE21 H 6.822 . . 496 46 45 GLN HE22 H 7.604 . . 497 46 45 GLN C C 174.603 . . 498 46 45 GLN CA C 53.797 . . 499 46 45 GLN CB C 32.400 . . 500 46 45 GLN CG C 33.132 . . 501 46 45 GLN N N 120.892 . . 502 46 45 GLN NE2 N 111.269 . . 503 47 46 CYS H H 9.292 . . 504 47 46 CYS HA H 4.754 . . 505 47 46 CYS HB2 H 2.488 . . 506 47 46 CYS HB3 H 1.611 . . 507 47 46 CYS C C 171.892 . . 508 47 46 CYS CA C 55.011 . . 509 47 46 CYS CB C 38.063 . . 510 47 46 CYS N N 122.189 . . 511 48 47 ILE H H 8.724 . . 512 48 47 ILE HA H 4.270 . . 513 48 47 ILE HB H 2.175 . . 514 48 47 ILE HG12 H 1.584 . . 515 48 47 ILE HG13 H 1.159 . . 516 48 47 ILE HG2 H 0.714 . . 517 48 47 ILE HD1 H 0.711 . . 518 48 47 ILE C C 175.922 . . 519 48 47 ILE CA C 60.331 . . 520 48 47 ILE CB C 37.963 . . 521 48 47 ILE CG1 C 27.577 . . 522 48 47 ILE CG2 C 18.044 . . 523 48 47 ILE CD1 C 12.014 . . 524 48 47 ILE N N 129.091 . . 525 49 48 CYS H H 8.457 . . 526 49 48 CYS HA H 5.228 . . 527 49 48 CYS HB2 H 2.628 . . 528 49 48 CYS HB3 H 2.513 . . 529 49 48 CYS C C 172.511 . . 530 49 48 CYS CA C 51.590 . . 531 49 48 CYS CB C 35.534 . . 532 49 48 CYS N N 126.727 . . 533 50 49 ASP H H 8.896 . . 534 50 49 ASP HA H 5.510 . . 535 50 49 ASP HB2 H 2.264 . . 536 50 49 ASP HB3 H 3.099 . . 537 50 49 ASP C C 176.217 . . 538 50 49 ASP CA C 52.083 . . 539 50 49 ASP CB C 42.870 . . 540 50 49 ASP N N 122.574 . . 541 51 50 TYR H H 9.819 . . 542 51 50 TYR HA H 4.116 . . 543 51 50 TYR HB2 H 2.846 . . 544 51 50 TYR HB3 H 3.396 . . 545 51 50 TYR HD2 H 7.30 . . 546 51 50 TYR HE2 H 6.68 . . 547 51 50 TYR C C 175.491 . . 548 51 50 TYR CA C 59.295 . . 549 51 50 TYR CB C 38.54 . . 550 51 50 TYR CD2 C 133.515 . . 551 51 50 TYR CE2 C 118.041 . . 552 51 50 TYR N N 125.641 . . 553 52 51 CYS H H 9.70 . . 554 52 51 CYS HA H 4.372 . . 555 52 51 CYS HB2 H 3.065 . . 556 52 51 CYS HB3 H 3.492 . . 557 52 51 CYS C C 173.129 . . 558 52 51 CYS CA C 55.025 . . 559 52 51 CYS CB C 44.241 . . 560 52 51 CYS N N 121.04 . . 561 53 52 GLU H H 8.466 . . 562 53 52 GLU HA H 4.265 . . 563 53 52 GLU HB2 H 1.683 . . 564 53 52 GLU HB3 H 1.957 . . 565 53 52 GLU HG2 H 2.109 . . 566 53 52 GLU HG3 H 2.230 . . 567 53 52 GLU C C 174.253 . . 568 53 52 GLU CA C 55.200 . . 569 53 52 GLU CB C 31.198 . . 570 53 52 GLU CG C 35.452 . . 571 53 52 GLU N N 121.628 . . 572 54 53 TYR H H 7.982 . . 573 54 53 TYR HA H 4.076 . . 574 54 53 TYR HB2 H 2.653 . . 575 54 53 TYR HB3 H 3.111 . . 576 54 53 TYR HD2 H 7.14 . . 577 54 53 TYR HE2 H 6.78 . . 578 54 53 TYR CA C 59.695 . . 579 54 53 TYR CB C 39.40 . . 580 54 53 TYR CD2 C 133.388 . . 581 54 53 TYR CE2 C 117.793 . . 582 54 53 TYR N N 125.914 . . stop_ save_