data_25753 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of sweeter mutant (D40K) of sweet protein Brazzein ; _BMRB_accession_number 25753 _BMRB_flat_file_name bmr25753.str _Entry_type original _Submission_date 2015-08-13 _Accession_date 2015-08-13 _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 Singarapu Kiran K. . 2 Tonelli Marco . . 3 Markley John L. . 4 Assadi-Porter Fariba . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 321 "13C chemical shifts" 156 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25755 'non-sweet mutant (ins18RI19) of sweet protein Brazzein' stop_ _Original_release_date 2016-08-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of sweeter mutant (D40K) of sweet protein Brazzein ; _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 Singarapu Kiran K. . 2 Tonelli Marco . . 3 Markley John L. . 4 Assadi-Porter Fariba . . 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 'sweeter mutant (D40K) of sweet protein Brazzein' _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 entity _Molecular_mass 6522.477 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; QDKCKKVYENYPVSKCQLAN QCNYDCKLDKHARSGECFYK EKRNLQCICDYCEY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 ASP 3 3 LYS 4 4 CYS 5 5 LYS 6 6 LYS 7 7 VAL 8 8 TYR 9 9 GLU 10 10 ASN 11 11 TYR 12 12 PRO 13 13 VAL 14 14 SER 15 15 LYS 16 16 CYS 17 17 GLN 18 18 LEU 19 19 ALA 20 20 ASN 21 21 GLN 22 22 CYS 23 23 ASN 24 24 TYR 25 25 ASP 26 26 CYS 27 27 LYS 28 28 LEU 29 29 ASP 30 30 LYS 31 31 HIS 32 32 ALA 33 33 ARG 34 34 SER 35 35 GLY 36 36 GLU 37 37 CYS 38 38 PHE 39 39 TYR 40 40 LYS 41 41 GLU 42 42 LYS 43 43 ARG 44 44 ASN 45 45 LEU 46 46 GLN 47 47 CYS 48 48 ILE 49 49 CYS 50 50 ASP 51 51 TYR 52 52 CYS 53 53 GLU 54 54 TYR 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 eudicots 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 $entity '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 _Isotopic_labeling $entity 1.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY 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 pH 5.2 . pH pressure 1 . atm temperature 310 . 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 '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '2D 1H-15N HSQC' 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 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 3 3 LYS H H 8.214 0.002 . 2 3 3 LYS HA H 4.270 0.001 . 3 3 3 LYS HB2 H 1.845 0.002 . 4 3 3 LYS HB3 H 1.804 0.005 . 5 3 3 LYS HG2 H 1.422 0.013 . 6 3 3 LYS HD2 H 1.610 0.002 . 7 3 3 LYS HE2 H 2.934 0.000 . 8 3 3 LYS HE3 H 2.930 0.000 . 9 3 3 LYS CA C 57.211 0.000 . 10 3 3 LYS CB C 32.322 0.102 . 11 3 3 LYS CG C 24.138 0.000 . 12 3 3 LYS CD C 28.780 0.000 . 13 3 3 LYS CE C 41.780 0.000 . 14 4 4 CYS H H 8.430 0.011 . 15 4 4 CYS HA H 4.694 0.016 . 16 4 4 CYS HB2 H 3.343 0.003 . 17 4 4 CYS HB3 H 2.998 0.015 . 18 4 4 CYS CA C 56.772 0.000 . 19 4 4 CYS CB C 41.600 0.000 . 20 4 4 CYS N N 116.570 0.000 . 21 5 5 LYS H H 7.965 0.002 . 22 5 5 LYS HA H 5.502 0.006 . 23 5 5 LYS HB2 H 1.733 0.002 . 24 5 5 LYS HB3 H 1.453 0.007 . 25 5 5 LYS HG2 H 1.323 0.000 . 26 5 5 LYS HG3 H 1.299 0.009 . 27 5 5 LYS HD2 H 1.450 0.000 . 28 5 5 LYS HD3 H 1.468 0.000 . 29 5 5 LYS HE2 H 2.867 0.003 . 30 5 5 LYS HE3 H 2.843 0.000 . 31 5 5 LYS CA C 54.566 0.000 . 32 5 5 LYS CB C 34.300 0.000 . 33 5 5 LYS CG C 25.267 0.000 . 34 5 5 LYS CD C 28.946 0.000 . 35 5 5 LYS CE C 42.045 0.000 . 36 5 5 LYS N N 118.500 0.000 . 37 6 6 LYS H H 8.980 0.008 . 38 6 6 LYS HA H 4.713 0.002 . 39 6 6 LYS HB2 H 1.872 0.001 . 40 6 6 LYS HB3 H 1.775 0.005 . 41 6 6 LYS HG2 H 1.420 0.002 . 42 6 6 LYS HG3 H 1.314 0.001 . 43 6 6 LYS HD2 H 1.600 0.000 . 44 6 6 LYS HE2 H 2.632 0.000 . 45 6 6 LYS HE3 H 2.742 0.000 . 46 6 6 LYS CA C 55.000 0.000 . 47 6 6 LYS CB C 36.573 0.000 . 48 6 6 LYS CG C 24.483 0.000 . 49 6 6 LYS CD C 28.780 0.000 . 50 6 6 LYS CE C 41.524 0.000 . 51 6 6 LYS N N 121.002 0.000 . 52 7 7 VAL H H 8.756 0.000 . 53 7 7 VAL HA H 3.913 0.003 . 54 7 7 VAL HB H 1.992 0.007 . 55 7 7 VAL HG1 H 0.983 0.004 . 56 7 7 VAL HG2 H 0.864 0.006 . 57 7 7 VAL CA C 63.400 0.000 . 58 7 7 VAL CB C 32.664 0.000 . 59 7 7 VAL CG1 C 22.437 0.000 . 60 7 7 VAL CG2 C 20.611 0.000 . 61 7 7 VAL N N 127.157 0.000 . 62 8 8 TYR H H 9.160 0.006 . 63 8 8 TYR HA H 4.383 0.004 . 64 8 8 TYR HB2 H 3.048 0.004 . 65 8 8 TYR HB3 H 2.701 0.000 . 66 8 8 TYR HD1 H 6.878 0.023 . 67 8 8 TYR HD2 H 6.878 0.023 . 68 8 8 TYR HE1 H 6.842 0.015 . 69 8 8 TYR HE2 H 6.842 0.015 . 70 8 8 TYR CA C 55.150 0.132 . 71 8 8 TYR CB C 35.621 0.000 . 72 8 8 TYR N N 129.707 0.000 . 73 9 9 GLU H H 8.964 0.003 . 74 9 9 GLU HA H 4.120 0.006 . 75 9 9 GLU HB2 H 1.957 0.007 . 76 9 9 GLU HB3 H 2.048 0.006 . 77 9 9 GLU HG2 H 2.347 0.011 . 78 9 9 GLU HG3 H 2.357 0.000 . 79 9 9 GLU CA C 57.898 0.000 . 80 9 9 GLU CB C 29.013 0.050 . 81 9 9 GLU CG C 35.775 0.000 . 82 9 9 GLU N N 130.601 0.000 . 83 10 10 ASN H H 9.232 0.004 . 84 10 10 ASN HA H 4.365 0.008 . 85 10 10 ASN HB2 H 2.996 0.004 . 86 10 10 ASN HB3 H 3.059 0.001 . 87 10 10 ASN HD21 H 7.590 0.008 . 88 10 10 ASN HD22 H 6.947 0.005 . 89 10 10 ASN CA C 54.200 0.000 . 90 10 10 ASN CB C 36.960 0.000 . 91 10 10 ASN N N 115.766 0.000 . 92 10 10 ASN ND2 N 113.474 0.000 . 93 11 11 TYR H H 7.473 0.004 . 94 11 11 TYR HA H 4.135 0.004 . 95 11 11 TYR HB2 H 2.711 0.004 . 96 11 11 TYR HB3 H 2.792 0.008 . 97 11 11 TYR HD1 H 6.888 0.010 . 98 11 11 TYR HD2 H 6.888 0.010 . 99 11 11 TYR HE1 H 6.253 0.010 . 100 11 11 TYR HE2 H 6.253 0.010 . 101 11 11 TYR CA C 56.947 0.000 . 102 11 11 TYR CB C 39.105 0.000 . 103 11 11 TYR N N 122.267 0.000 . 104 12 12 PRO HA H 4.432 0.004 . 105 12 12 PRO HB2 H 2.057 0.000 . 106 12 12 PRO HB3 H 1.714 0.006 . 107 12 12 PRO HG2 H 1.732 0.009 . 108 12 12 PRO HG3 H 1.586 0.000 . 109 12 12 PRO HD2 H 2.116 0.000 . 110 12 12 PRO HD3 H 3.498 0.000 . 111 12 12 PRO CA C 61.847 0.000 . 112 12 12 PRO CB C 30.250 0.000 . 113 12 12 PRO CG C 27.275 0.000 . 114 12 12 PRO CD C 50.070 0.000 . 115 13 13 VAL H H 8.102 0.002 . 116 13 13 VAL HA H 3.754 0.009 . 117 13 13 VAL HB H 2.196 0.005 . 118 13 13 VAL HG1 H 1.082 0.006 . 119 13 13 VAL HG2 H 1.095 0.007 . 120 13 13 VAL CA C 65.500 0.000 . 121 13 13 VAL CB C 31.111 0.000 . 122 13 13 VAL CG1 C 20.351 0.000 . 123 13 13 VAL CG2 C 21.248 0.000 . 124 13 13 VAL N N 123.595 0.000 . 125 14 14 SER H H 8.387 0.006 . 126 14 14 SER HA H 4.119 0.004 . 127 14 14 SER HB2 H 3.796 0.015 . 128 14 14 SER HB3 H 3.811 0.007 . 129 14 14 SER CA C 61.050 0.000 . 130 14 14 SER CB C 61.239 0.000 . 131 14 14 SER N N 116.945 0.000 . 132 15 15 LYS H H 7.821 0.152 . 133 15 15 LYS HA H 4.069 0.009 . 134 15 15 LYS HB2 H 1.901 0.003 . 135 15 15 LYS HB3 H 1.812 0.001 . 136 15 15 LYS HG2 H 1.254 0.338 . 137 15 15 LYS HG3 H 1.392 0.002 . 138 15 15 LYS HD2 H 1.287 0.001 . 139 15 15 LYS HD3 H 1.436 0.000 . 140 15 15 LYS HE2 H 2.710 0.005 . 141 15 15 LYS HE3 H 2.638 0.009 . 142 15 15 LYS CA C 59.300 0.000 . 143 15 15 LYS CB C 31.235 0.168 . 144 15 15 LYS CG C 26.972 0.000 . 145 15 15 LYS CD C 28.780 0.000 . 146 15 15 LYS CE C 41.439 0.000 . 147 15 15 LYS N N 121.073 0.000 . 148 16 16 CYS H H 7.844 0.006 . 149 16 16 CYS HA H 4.736 0.005 . 150 16 16 CYS HB2 H 3.208 0.004 . 151 16 16 CYS HB3 H 3.051 0.003 . 152 16 16 CYS CA C 57.800 0.000 . 153 16 16 CYS CB C 40.254 0.000 . 154 16 16 CYS N N 115.469 0.000 . 155 17 17 GLN H H 7.381 0.000 . 156 17 17 GLN HA H 4.213 0.008 . 157 17 17 GLN HB2 H 2.242 0.009 . 158 17 17 GLN HB3 H 1.994 0.002 . 159 17 17 GLN HG2 H 2.375 0.003 . 160 17 17 GLN HE21 H 6.701 0.001 . 161 17 17 GLN HE22 H 7.301 0.000 . 162 17 17 GLN CA C 56.100 0.000 . 163 17 17 GLN CB C 28.600 0.000 . 164 17 17 GLN CG C 33.720 0.000 . 165 17 17 GLN N N 115.128 0.000 . 166 17 17 GLN NE2 N 110.329 0.000 . 167 18 18 LEU H H 7.286 0.005 . 168 18 18 LEU HA H 4.506 0.004 . 169 18 18 LEU HB2 H 1.905 0.005 . 170 18 18 LEU HB3 H 1.559 0.004 . 171 18 18 LEU HG H 1.657 0.004 . 172 18 18 LEU HD1 H 0.862 0.002 . 173 18 18 LEU HD2 H 0.908 0.002 . 174 18 18 LEU CA C 53.300 0.000 . 175 18 18 LEU CB C 42.094 0.000 . 176 18 18 LEU CG C 26.409 0.000 . 177 18 18 LEU CD1 C 22.882 0.000 . 178 18 18 LEU CD2 C 25.059 0.000 . 179 18 18 LEU N N 120.972 0.000 . 180 19 19 ALA H H 8.556 0.000 . 181 19 19 ALA HA H 4.115 0.006 . 182 19 19 ALA HB H 1.361 0.004 . 183 19 19 ALA CA C 53.600 0.000 . 184 19 19 ALA CB C 17.900 0.000 . 185 19 19 ALA N N 127.694 0.000 . 186 20 20 ASN H H 9.044 0.001 . 187 20 20 ASN HA H 4.628 0.008 . 188 20 20 ASN HB2 H 2.949 0.017 . 189 20 20 ASN HB3 H 2.784 0.005 . 190 20 20 ASN HD21 H 7.584 0.015 . 191 20 20 ASN HD22 H 7.028 0.010 . 192 20 20 ASN CA C 54.700 0.000 . 193 20 20 ASN CB C 38.993 0.000 . 194 20 20 ASN N N 116.006 0.000 . 195 20 20 ASN ND2 N 113.774 0.038 . 196 21 21 GLN H H 7.662 0.003 . 197 21 21 GLN HA H 3.831 0.003 . 198 21 21 GLN HB2 H 2.413 0.001 . 199 21 21 GLN HB3 H 2.028 0.007 . 200 21 21 GLN HG2 H 2.632 0.005 . 201 21 21 GLN HG3 H 2.222 0.004 . 202 21 21 GLN HE21 H 7.983 0.006 . 203 21 21 GLN HE22 H 6.716 0.000 . 204 21 21 GLN CA C 59.200 0.000 . 205 21 21 GLN CB C 29.090 0.000 . 206 21 21 GLN CG C 33.720 0.000 . 207 21 21 GLN N N 122.731 0.000 . 208 21 21 GLN NE2 N 116.588 0.000 . 209 22 22 CYS H H 8.475 0.001 . 210 22 22 CYS HA H 4.263 0.009 . 211 22 22 CYS HB2 H 2.522 0.010 . 212 22 22 CYS HB3 H 2.857 0.011 . 213 22 22 CYS CA C 58.100 0.000 . 214 22 22 CYS CB C 38.500 0.000 . 215 22 22 CYS N N 118.925 0.000 . 216 23 23 ASN H H 7.972 0.002 . 217 23 23 ASN HA H 3.806 0.004 . 218 23 23 ASN HB2 H 3.007 0.011 . 219 23 23 ASN HB3 H 2.699 0.002 . 220 23 23 ASN HD21 H 7.396 0.004 . 221 23 23 ASN HD22 H 6.755 0.005 . 222 23 23 ASN CA C 57.400 0.000 . 223 23 23 ASN CB C 39.031 0.070 . 224 23 23 ASN N N 118.714 0.000 . 225 23 23 ASN ND2 N 112.041 0.000 . 226 24 24 TYR H H 8.107 0.002 . 227 24 24 TYR HA H 3.914 0.005 . 228 24 24 TYR HB2 H 3.098 0.006 . 229 24 24 TYR HB3 H 3.185 0.006 . 230 24 24 TYR HD1 H 7.176 0.011 . 231 24 24 TYR HD2 H 7.176 0.011 . 232 24 24 TYR HE1 H 6.825 0.017 . 233 24 24 TYR HE2 H 6.825 0.017 . 234 24 24 TYR CA C 61.200 0.000 . 235 24 24 TYR CB C 38.083 0.000 . 236 24 24 TYR N N 117.828 0.000 . 237 25 25 ASP H H 9.064 0.012 . 238 25 25 ASP HA H 4.629 0.009 . 239 25 25 ASP HB2 H 2.790 0.006 . 240 25 25 ASP HB3 H 3.151 0.003 . 241 25 25 ASP CA C 57.400 0.000 . 242 25 25 ASP CB C 40.300 0.000 . 243 25 25 ASP N N 119.620 0.000 . 244 26 26 CYS H H 9.280 0.003 . 245 26 26 CYS HA H 4.105 0.007 . 246 26 26 CYS HB2 H 2.878 0.008 . 247 26 26 CYS HB3 H 2.283 0.003 . 248 26 26 CYS CA C 60.200 0.000 . 249 26 26 CYS CB C 36.600 0.000 . 250 26 26 CYS N N 120.031 0.000 . 251 27 27 LYS H H 7.646 0.006 . 252 27 27 LYS HA H 4.104 0.008 . 253 27 27 LYS HB2 H 1.684 0.008 . 254 27 27 LYS HB3 H 1.592 0.019 . 255 27 27 LYS HG2 H 1.384 0.067 . 256 27 27 LYS HG3 H 1.091 0.006 . 257 27 27 LYS HD2 H 1.662 0.023 . 258 27 27 LYS HD3 H 1.645 0.003 . 259 27 27 LYS HE2 H 2.959 0.006 . 260 27 27 LYS HE3 H 2.943 0.000 . 261 27 27 LYS CA C 59.300 0.000 . 262 27 27 LYS CB C 32.200 0.000 . 263 27 27 LYS CG C 23.979 0.000 . 264 27 27 LYS CD C 28.738 0.066 . 265 27 27 LYS CE C 41.750 0.070 . 266 27 27 LYS N N 119.838 0.000 . 267 28 28 LEU H H 8.257 0.005 . 268 28 28 LEU HA H 4.035 0.002 . 269 28 28 LEU HB2 H 1.630 0.000 . 270 28 28 LEU HB3 H 1.481 0.000 . 271 28 28 LEU HG H 1.567 0.008 . 272 28 28 LEU HD1 H 0.807 0.007 . 273 28 28 LEU HD2 H 0.783 0.001 . 274 28 28 LEU CA C 57.200 0.000 . 275 28 28 LEU CB C 41.992 0.000 . 276 28 28 LEU CG C 26.766 0.005 . 277 28 28 LEU CD1 C 23.887 0.000 . 278 28 28 LEU CD2 C 23.717 0.000 . 279 28 28 LEU N N 119.791 0.000 . 280 29 29 ASP H H 8.977 0.006 . 281 29 29 ASP HA H 4.476 0.007 . 282 29 29 ASP HB2 H 2.779 0.001 . 283 29 29 ASP HB3 H 2.985 0.006 . 284 29 29 ASP CA C 55.597 0.000 . 285 29 29 ASP CB C 40.300 0.000 . 286 29 29 ASP N N 116.737 0.000 . 287 30 30 LYS H H 6.618 0.013 . 288 30 30 LYS HA H 4.481 0.000 . 289 30 30 LYS HB2 H 2.209 0.004 . 290 30 30 LYS HB3 H 2.317 0.008 . 291 30 30 LYS HG2 H 1.172 0.012 . 292 30 30 LYS HG3 H 0.815 0.006 . 293 30 30 LYS HD2 H 1.202 0.000 . 294 30 30 LYS HE2 H 1.497 0.002 . 295 30 30 LYS HE3 H 2.141 0.001 . 296 30 30 LYS CA C 52.979 0.000 . 297 30 30 LYS CB C 31.484 0.000 . 298 30 30 LYS CG C 24.304 0.000 . 299 30 30 LYS CD C 27.398 0.000 . 300 30 30 LYS CE C 40.924 0.000 . 301 30 30 LYS N N 111.907 0.000 . 302 31 31 HIS H H 7.013 0.006 . 303 31 31 HIS HA H 4.542 0.004 . 304 31 31 HIS HB2 H 3.499 0.004 . 305 31 31 HIS HB3 H 3.499 0.019 . 306 31 31 HIS CA C 55.900 0.000 . 307 31 31 HIS CB C 25.467 0.000 . 308 31 31 HIS N N 112.966 0.000 . 309 32 32 ALA H H 7.644 0.009 . 310 32 32 ALA HA H 4.055 0.005 . 311 32 32 ALA HB H 0.527 0.005 . 312 32 32 ALA CA C 50.400 0.000 . 313 32 32 ALA CB C 18.900 0.000 . 314 32 32 ALA N N 120.001 0.000 . 315 33 33 ARG H H 8.254 0.014 . 316 33 33 ARG HA H 4.137 0.006 . 317 33 33 ARG HB2 H 1.473 0.003 . 318 33 33 ARG HB3 H 1.360 0.004 . 319 33 33 ARG HG2 H 1.432 0.003 . 320 33 33 ARG HG3 H 1.302 0.007 . 321 33 33 ARG HD2 H 2.592 0.015 . 322 33 33 ARG HD3 H 2.400 0.011 . 323 33 33 ARG CA C 57.898 0.000 . 324 33 33 ARG CB C 30.387 0.000 . 325 33 33 ARG CG C 27.430 0.000 . 326 33 33 ARG CD C 42.792 0.000 . 327 33 33 ARG N N 116.588 0.000 . 328 34 34 SER H H 7.989 0.005 . 329 34 34 SER HA H 4.593 0.006 . 330 34 34 SER HB2 H 4.115 0.000 . 331 34 34 SER HB3 H 3.950 0.006 . 332 34 34 SER CA C 57.500 0.000 . 333 34 34 SER CB C 64.825 0.000 . 334 34 34 SER N N 109.178 0.000 . 335 35 35 GLY H H 8.633 0.003 . 336 35 35 GLY HA2 H 4.016 0.004 . 337 35 35 GLY HA3 H 4.786 0.001 . 338 35 35 GLY CA C 46.700 0.000 . 339 35 35 GLY N N 107.345 0.000 . 340 36 36 GLU H H 8.236 0.003 . 341 36 36 GLU HA H 4.292 0.012 . 342 36 36 GLU HB2 H 1.990 0.004 . 343 36 36 GLU HB3 H 1.852 0.008 . 344 36 36 GLU HG2 H 2.013 0.013 . 345 36 36 GLU HG3 H 2.016 0.000 . 346 36 36 GLU CA C 55.200 0.000 . 347 36 36 GLU CB C 32.664 0.000 . 348 36 36 GLU CG C 34.674 0.000 . 349 36 36 GLU N N 118.288 0.000 . 350 37 37 CYS H H 8.856 0.005 . 351 37 37 CYS HA H 6.003 0.005 . 352 37 37 CYS HB2 H 2.573 0.002 . 353 37 37 CYS HB3 H 3.640 0.004 . 354 37 37 CYS CA C 56.200 0.000 . 355 37 37 CYS CB C 45.700 0.000 . 356 37 37 CYS N N 120.776 0.000 . 357 38 38 PHE H H 9.082 0.011 . 358 38 38 PHE HA H 4.687 0.012 . 359 38 38 PHE HB2 H 3.032 0.003 . 360 38 38 PHE HB3 H 2.719 0.008 . 361 38 38 PHE HD1 H 7.181 0.004 . 362 38 38 PHE HD2 H 7.181 0.004 . 363 38 38 PHE HE1 H 7.275 0.021 . 364 38 38 PHE HE2 H 7.275 0.021 . 365 38 38 PHE CA C 56.500 0.000 . 366 38 38 PHE CB C 43.013 0.050 . 367 38 38 PHE N N 121.520 0.000 . 368 39 39 TYR H H 8.683 0.006 . 369 39 39 TYR HA H 4.612 0.001 . 370 39 39 TYR HB2 H 2.793 0.009 . 371 39 39 TYR HB3 H 2.788 0.010 . 372 39 39 TYR HD1 H 6.952 0.012 . 373 39 39 TYR HD2 H 6.952 0.012 . 374 39 39 TYR HE1 H 6.730 0.000 . 375 39 39 TYR HE2 H 6.730 0.000 . 376 39 39 TYR CA C 57.800 0.000 . 377 39 39 TYR CB C 38.100 0.000 . 378 39 39 TYR N N 122.581 0.000 . 379 40 40 LYS H H 8.319 0.009 . 380 40 40 LYS HA H 4.319 0.001 . 381 40 40 LYS HB2 H 1.874 0.005 . 382 40 40 LYS HB3 H 1.698 0.005 . 383 40 40 LYS HG2 H 1.429 0.003 . 384 40 40 LYS HD2 H 1.649 0.000 . 385 40 40 LYS HE2 H 2.818 0.000 . 386 40 40 LYS HE3 H 2.931 0.000 . 387 40 40 LYS CA C 55.700 0.000 . 388 40 40 LYS CB C 32.800 0.000 . 389 40 40 LYS CG C 24.314 0.000 . 390 40 40 LYS CD C 28.780 0.000 . 391 40 40 LYS CE C 41.684 0.000 . 392 40 40 LYS N N 126.022 0.000 . 393 41 41 GLU H H 8.657 0.008 . 394 41 41 GLU HA H 4.127 0.010 . 395 41 41 GLU HB2 H 2.145 0.001 . 396 41 41 GLU HB3 H 2.042 0.005 . 397 41 41 GLU HG2 H 2.286 0.008 . 398 41 41 GLU HG3 H 2.297 0.000 . 399 41 41 GLU CA C 56.800 0.000 . 400 41 41 GLU CB C 29.063 0.000 . 401 41 41 GLU CG C 36.010 0.000 . 402 41 41 GLU N N 120.017 0.000 . 403 42 42 LYS H H 8.468 0.020 . 404 42 42 LYS HA H 3.792 0.012 . 405 42 42 LYS HB2 H 1.887 0.009 . 406 42 42 LYS HB3 H 1.888 0.010 . 407 42 42 LYS HG2 H 1.377 0.003 . 408 42 42 LYS HD2 H 1.629 0.012 . 409 42 42 LYS HE2 H 2.931 0.000 . 410 42 42 LYS CA C 57.700 0.000 . 411 42 42 LYS CB C 30.800 0.000 . 412 42 42 LYS CG C 25.014 0.000 . 413 42 42 LYS CD C 28.780 0.000 . 414 42 42 LYS CE C 41.780 0.000 . 415 42 42 LYS N N 116.887 0.000 . 416 43 43 ARG H H 8.165 0.004 . 417 43 43 ARG HA H 4.226 0.003 . 418 43 43 ARG HB2 H 1.974 0.004 . 419 43 43 ARG HB3 H 1.788 0.005 . 420 43 43 ARG HG2 H 1.546 0.005 . 421 43 43 ARG HG3 H 1.573 0.002 . 422 43 43 ARG HD2 H 3.130 0.002 . 423 43 43 ARG CA C 56.000 0.000 . 424 43 43 ARG CB C 29.800 0.000 . 425 43 43 ARG CG C 26.898 0.000 . 426 43 43 ARG CD C 42.756 0.000 . 427 43 43 ARG N N 115.559 0.000 . 428 44 44 ASN H H 7.983 0.007 . 429 44 44 ASN HA H 4.881 0.007 . 430 44 44 ASN HB2 H 2.839 0.004 . 431 44 44 ASN HB3 H 2.700 0.011 . 432 44 44 ASN HD21 H 7.531 0.002 . 433 44 44 ASN HD22 H 6.819 0.002 . 434 44 44 ASN CA C 52.400 0.000 . 435 44 44 ASN CB C 39.200 0.000 . 436 44 44 ASN N N 117.868 0.000 . 437 44 44 ASN ND2 N 111.460 0.000 . 438 45 45 LEU H H 8.193 0.008 . 439 45 45 LEU HA H 4.306 0.004 . 440 45 45 LEU HB2 H 1.262 0.008 . 441 45 45 LEU HB3 H 1.528 0.002 . 442 45 45 LEU HG H 1.308 0.008 . 443 45 45 LEU HD1 H 0.529 0.000 . 444 45 45 LEU HD2 H 0.369 0.003 . 445 45 45 LEU CA C 55.100 0.000 . 446 45 45 LEU CB C 43.067 0.000 . 447 45 45 LEU CG C 26.409 0.000 . 448 45 45 LEU CD1 C 25.083 0.000 . 449 45 45 LEU CD2 C 23.216 0.000 . 450 45 45 LEU N N 125.712 0.000 . 451 46 46 GLN H H 8.425 0.009 . 452 46 46 GLN HA H 4.665 0.006 . 453 46 46 GLN HB2 H 2.002 0.004 . 454 46 46 GLN HB3 H 1.856 0.002 . 455 46 46 GLN HG2 H 2.266 0.008 . 456 46 46 GLN HG3 H 2.266 0.008 . 457 46 46 GLN HE21 H 6.702 0.006 . 458 46 46 GLN HE22 H 7.438 0.012 . 459 46 46 GLN CA C 54.000 0.000 . 460 46 46 GLN CB C 32.961 0.000 . 461 46 46 GLN CG C 33.674 0.000 . 462 46 46 GLN N N 120.613 0.000 . 463 46 46 GLN NE2 N 110.329 0.000 . 464 47 47 CYS H H 9.198 0.003 . 465 47 47 CYS HA H 4.803 0.016 . 466 47 47 CYS HB2 H 1.692 0.005 . 467 47 47 CYS HB3 H 2.520 0.007 . 468 47 47 CYS CA C 54.700 0.000 . 469 47 47 CYS CB C 38.000 0.000 . 470 47 47 CYS N N 122.193 0.000 . 471 48 48 ILE H H 8.696 0.015 . 472 48 48 ILE HA H 4.300 0.008 . 473 48 48 ILE HB H 2.091 0.005 . 474 48 48 ILE HG12 H 1.554 0.006 . 475 48 48 ILE HG13 H 1.092 0.006 . 476 48 48 ILE HG2 H 0.717 0.002 . 477 48 48 ILE HD1 H 0.685 0.006 . 478 48 48 ILE CA C 60.200 0.000 . 479 48 48 ILE CB C 38.100 0.000 . 480 48 48 ILE CG1 C 27.393 0.000 . 481 48 48 ILE CG2 C 17.847 0.000 . 482 48 48 ILE CD1 C 12.074 0.000 . 483 48 48 ILE N N 129.093 0.000 . 484 49 49 CYS H H 8.555 0.005 . 485 49 49 CYS HA H 5.267 0.007 . 486 49 49 CYS HB2 H 2.597 0.001 . 487 49 49 CYS HB3 H 2.613 0.011 . 488 49 49 CYS CA C 51.387 0.000 . 489 49 49 CYS CB C 35.547 0.000 . 490 49 49 CYS N N 126.279 0.000 . 491 50 50 ASP H H 8.813 0.006 . 492 50 50 ASP HA H 5.463 0.003 . 493 50 50 ASP HB2 H 3.054 0.005 . 494 50 50 ASP HB3 H 2.261 0.003 . 495 50 50 ASP CA C 52.100 0.000 . 496 50 50 ASP CB C 43.046 0.000 . 497 50 50 ASP N N 122.491 0.000 . 498 51 51 TYR H H 9.633 0.004 . 499 51 51 TYR HA H 4.200 0.005 . 500 51 51 TYR HB2 H 2.866 0.006 . 501 51 51 TYR HB3 H 3.424 0.002 . 502 51 51 TYR HD1 H 7.295 0.007 . 503 51 51 TYR HD2 H 7.295 0.007 . 504 51 51 TYR HE1 H 6.671 0.004 . 505 51 51 TYR HE2 H 6.671 0.004 . 506 51 51 TYR CA C 59.100 0.000 . 507 51 51 TYR CB C 38.500 0.000 . 508 51 51 TYR N N 124.921 0.000 . 509 52 52 CYS H H 9.550 0.005 . 510 52 52 CYS HA H 4.414 0.007 . 511 52 52 CYS HB2 H 3.105 0.009 . 512 52 52 CYS HB3 H 3.487 0.002 . 513 52 52 CYS CA C 54.800 0.000 . 514 52 52 CYS CB C 44.000 0.000 . 515 52 52 CYS N N 120.435 0.000 . 516 53 53 GLU H H 8.335 0.006 . 517 53 53 GLU HA H 4.247 0.005 . 518 53 53 GLU HB2 H 1.967 0.001 . 519 53 53 GLU HB3 H 1.723 0.004 . 520 53 53 GLU HG2 H 2.122 0.000 . 521 53 53 GLU HG3 H 2.213 0.001 . 522 53 53 GLU CA C 55.300 0.000 . 523 53 53 GLU CB C 31.073 0.000 . 524 53 53 GLU CG C 35.465 0.000 . 525 53 53 GLU N N 120.972 0.000 . 526 54 54 TYR H H 7.754 0.003 . 527 54 54 TYR HA H 4.179 0.008 . 528 54 54 TYR HB2 H 2.711 0.006 . 529 54 54 TYR HB3 H 3.115 0.003 . 530 54 54 TYR HD1 H 7.116 0.005 . 531 54 54 TYR HD2 H 7.116 0.005 . 532 54 54 TYR CA C 59.165 0.000 . 533 54 54 TYR CB C 39.160 0.000 . 534 54 54 TYR N N 125.458 0.000 . stop_ save_