data_25755 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of non-sweet mutant (ins18RI19) of sweet protein Brazzein ; _BMRB_accession_number 25755 _BMRB_flat_file_name bmr25755.str _Entry_type original _Submission_date 2015-08-14 _Accession_date 2015-08-14 _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 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" 327 "13C chemical shifts" 159 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25753 'sweeter mutant (D40K) 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 non-sweet mutant (ins18RI19) 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 'non-sweet mutant (ins18RI19) 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 Brz_RI _Molecular_mass 6778.738 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; QDKCKKVYENYPVSKCQLRI ANQCNYDCKLDKHARSGECF YDEKRNLQCICDYCEY ; 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 ARG 20 20 ILE 21 21 ALA 22 22 ASN 23 23 GLN 24 24 CYS 25 25 ASN 26 26 TYR 27 27 ASP 28 28 CYS 29 29 LYS 30 30 LEU 31 31 ASP 32 32 LYS 33 33 HIS 34 34 ALA 35 35 ARG 36 36 SER 37 37 GLY 38 38 GLU 39 39 CYS 40 40 PHE 41 41 TYR 42 42 ASP 43 43 GLU 44 44 LYS 45 45 ARG 46 46 ASN 47 47 LEU 48 48 GLN 49 49 CYS 50 50 ILE 51 51 CYS 52 52 ASP 53 53 TYR 54 54 CYS 55 55 GLU 56 56 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 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 'ionic strength' 0 . M 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' 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 1 1 GLN HA H 4.351 0.000 . 2 1 1 GLN CA C 57.488 0.000 . 3 2 2 ASP HA H 4.251 0.006 . 4 2 2 ASP HB2 H 3.177 0.011 . 5 2 2 ASP HB3 H 2.810 0.016 . 6 2 2 ASP CA C 59.484 0.082 . 7 2 2 ASP CB C 39.412 0.038 . 8 3 3 LYS HA H 4.345 0.008 . 9 3 3 LYS HB2 H 1.915 0.013 . 10 3 3 LYS HB3 H 1.967 0.000 . 11 3 3 LYS HG2 H 1.492 0.011 . 12 3 3 LYS HG3 H 1.407 0.020 . 13 3 3 LYS CA C 57.556 0.000 . 14 3 3 LYS CB C 32.593 0.000 . 15 3 3 LYS CG C 24.767 0.003 . 16 4 4 CYS H H 8.486 0.002 . 17 4 4 CYS HA H 4.728 0.009 . 18 4 4 CYS HB2 H 3.370 0.010 . 19 4 4 CYS HB3 H 3.063 0.008 . 20 4 4 CYS CA C 57.415 0.011 . 21 4 4 CYS CB C 41.843 0.063 . 22 4 4 CYS N N 117.049 0.008 . 23 5 5 LYS H H 8.007 0.003 . 24 5 5 LYS HA H 5.571 0.005 . 25 5 5 LYS HB2 H 1.783 0.006 . 26 5 5 LYS HB3 H 1.523 0.005 . 27 5 5 LYS HG2 H 1.379 0.006 . 28 5 5 LYS HG3 H 1.316 0.007 . 29 5 5 LYS HD2 H 1.513 0.000 . 30 5 5 LYS HD3 H 1.538 0.008 . 31 5 5 LYS HE2 H 2.912 0.000 . 32 5 5 LYS HE3 H 2.923 0.000 . 33 5 5 LYS CA C 55.290 0.000 . 34 5 5 LYS CB C 34.606 0.014 . 35 5 5 LYS CG C 25.623 0.019 . 36 5 5 LYS CD C 29.302 0.014 . 37 5 5 LYS CE C 42.452 0.000 . 38 5 5 LYS N N 118.790 0.006 . 39 6 6 LYS H H 9.014 0.006 . 40 6 6 LYS HA H 4.785 0.003 . 41 6 6 LYS HB2 H 1.946 0.006 . 42 6 6 LYS HB3 H 1.850 0.006 . 43 6 6 LYS HG2 H 1.490 0.005 . 44 6 6 LYS HG3 H 1.386 0.012 . 45 6 6 LYS HD2 H 1.672 0.000 . 46 6 6 LYS HD3 H 1.677 0.000 . 47 6 6 LYS HE2 H 2.839 0.003 . 48 6 6 LYS HE3 H 3.053 0.013 . 49 6 6 LYS CA C 55.542 0.000 . 50 6 6 LYS CB C 36.902 0.031 . 51 6 6 LYS CG C 24.792 0.032 . 52 6 6 LYS CE C 42.198 0.009 . 53 6 6 LYS N N 121.177 0.023 . 54 7 7 VAL H H 8.837 0.012 . 55 7 7 VAL HA H 4.026 0.008 . 56 7 7 VAL HB H 2.074 0.005 . 57 7 7 VAL HG1 H 1.076 0.007 . 58 7 7 VAL HG2 H 0.947 0.008 . 59 7 7 VAL CA C 63.988 0.000 . 60 7 7 VAL CB C 33.107 0.009 . 61 7 7 VAL CG1 C 22.685 0.009 . 62 7 7 VAL CG2 C 20.968 0.017 . 63 7 7 VAL N N 127.629 0.002 . 64 8 8 TYR H H 9.251 0.005 . 65 8 8 TYR HA H 4.459 0.013 . 66 8 8 TYR HB2 H 2.794 0.004 . 67 8 8 TYR HB3 H 3.138 0.003 . 68 8 8 TYR HD1 H 6.983 0.019 . 69 8 8 TYR HD2 H 6.983 0.019 . 70 8 8 TYR HE1 H 6.865 0.010 . 71 8 8 TYR HE2 H 6.865 0.010 . 72 8 8 TYR CA C 55.720 0.000 . 73 8 8 TYR CB C 36.018 0.009 . 74 8 8 TYR N N 130.003 0.004 . 75 9 9 GLU H H 9.072 0.005 . 76 9 9 GLU HA H 4.204 0.004 . 77 9 9 GLU HB2 H 2.041 0.013 . 78 9 9 GLU HB3 H 2.127 0.027 . 79 9 9 GLU HG2 H 2.431 0.004 . 80 9 9 GLU HG3 H 2.435 0.026 . 81 9 9 GLU CA C 58.517 0.013 . 82 9 9 GLU CB C 29.391 0.032 . 83 9 9 GLU CG C 36.026 0.067 . 84 9 9 GLU N N 130.851 0.003 . 85 10 10 ASN H H 9.301 0.003 . 86 10 10 ASN HA H 4.438 0.006 . 87 10 10 ASN HB2 H 3.136 0.011 . 88 10 10 ASN HB3 H 3.053 0.012 . 89 10 10 ASN HD21 H 6.992 0.006 . 90 10 10 ASN HD22 H 7.633 0.006 . 91 10 10 ASN CA C 54.587 0.000 . 92 10 10 ASN CB C 37.278 0.014 . 93 10 10 ASN N N 116.120 0.007 . 94 10 10 ASN ND2 N 113.598 0.000 . 95 11 11 TYR H H 7.550 0.005 . 96 11 11 TYR HA H 4.194 0.007 . 97 11 11 TYR HB2 H 2.814 0.008 . 98 11 11 TYR HB3 H 2.825 0.018 . 99 11 11 TYR HD1 H 6.973 0.002 . 100 11 11 TYR HD2 H 6.973 0.002 . 101 11 11 TYR HE1 H 6.382 0.015 . 102 11 11 TYR HE2 H 6.382 0.015 . 103 11 11 TYR CA C 57.612 0.000 . 104 11 11 TYR CB C 39.467 0.036 . 105 11 11 TYR N N 122.436 0.006 . 106 12 12 PRO HA H 4.447 0.006 . 107 12 12 PRO HB2 H 2.095 0.003 . 108 12 12 PRO HB3 H 1.756 0.007 . 109 12 12 PRO HG2 H 1.779 0.008 . 110 12 12 PRO HG3 H 1.605 0.010 . 111 12 12 PRO HD2 H 3.499 0.003 . 112 12 12 PRO HD3 H 2.105 0.008 . 113 12 12 PRO CA C 62.498 0.000 . 114 12 12 PRO CB C 30.591 0.041 . 115 12 12 PRO CG C 27.628 0.010 . 116 12 12 PRO CD C 50.590 0.000 . 117 13 13 VAL H H 8.169 0.005 . 118 13 13 VAL HA H 3.836 0.004 . 119 13 13 VAL HB H 2.228 0.006 . 120 13 13 VAL HG1 H 1.129 0.003 . 121 13 13 VAL HG2 H 1.131 0.004 . 122 13 13 VAL CA C 65.761 0.000 . 123 13 13 VAL CB C 31.580 0.002 . 124 13 13 VAL CG1 C 20.837 0.000 . 125 13 13 VAL CG2 C 21.336 0.000 . 126 13 13 VAL N N 124.506 0.004 . 127 14 14 SER H H 8.396 0.004 . 128 14 14 SER HA H 4.206 0.006 . 129 14 14 SER HB2 H 3.887 0.006 . 130 14 14 SER HB3 H 3.907 0.016 . 131 14 14 SER CA C 61.194 0.005 . 132 14 14 SER CB C 62.041 0.022 . 133 14 14 SER N N 116.625 0.012 . 134 15 15 LYS H H 7.791 0.009 . 135 15 15 LYS HA H 4.200 0.008 . 136 15 15 LYS HB2 H 1.949 0.003 . 137 15 15 LYS HB3 H 1.913 0.006 . 138 15 15 LYS HG2 H 1.435 0.003 . 139 15 15 LYS HG3 H 1.286 0.005 . 140 15 15 LYS HD2 H 1.569 0.003 . 141 15 15 LYS HD3 H 1.324 0.004 . 142 15 15 LYS HE2 H 2.768 0.014 . 143 15 15 LYS HE3 H 2.709 0.004 . 144 15 15 LYS CA C 59.623 0.000 . 145 15 15 LYS CB C 32.186 0.000 . 146 15 15 LYS CG C 27.200 0.011 . 147 15 15 LYS CD C 29.447 0.015 . 148 15 15 LYS CE C 41.825 0.039 . 149 15 15 LYS N N 120.843 0.003 . 150 16 16 CYS H H 7.870 0.006 . 151 16 16 CYS HA H 4.893 0.005 . 152 16 16 CYS HB2 H 3.085 0.007 . 153 16 16 CYS HB3 H 3.149 0.005 . 154 16 16 CYS CA C 56.570 0.012 . 155 16 16 CYS CB C 41.437 0.028 . 156 16 16 CYS N N 115.949 0.005 . 157 17 17 GLN H H 7.560 0.007 . 158 17 17 GLN HA H 4.274 0.010 . 159 17 17 GLN HB2 H 2.090 0.005 . 160 17 17 GLN HB3 H 2.250 0.010 . 161 17 17 GLN HG2 H 2.366 0.025 . 162 17 17 GLN HG3 H 2.440 0.029 . 163 17 17 GLN HE21 H 6.809 0.016 . 164 17 17 GLN HE22 H 7.286 0.015 . 165 17 17 GLN CA C 56.937 0.000 . 166 17 17 GLN CB C 29.187 0.025 . 167 17 17 GLN CG C 34.100 0.010 . 168 17 17 GLN N N 117.241 0.004 . 169 17 17 GLN NE2 N 110.974 0.000 . 170 18 18 LEU H H 7.369 0.005 . 171 18 18 LEU HA H 4.440 0.004 . 172 18 18 LEU HB2 H 1.757 0.024 . 173 18 18 LEU HB3 H 1.850 0.031 . 174 18 18 LEU HG H 1.775 0.014 . 175 18 18 LEU HD1 H 1.031 0.003 . 176 18 18 LEU HD2 H 0.969 0.010 . 177 18 18 LEU CA C 55.448 0.000 . 178 18 18 LEU CB C 41.837 0.010 . 179 18 18 LEU CG C 27.451 0.049 . 180 18 18 LEU CD1 C 25.007 0.010 . 181 18 18 LEU CD2 C 23.745 0.021 . 182 18 18 LEU N N 120.537 0.007 . 183 19 19 ARG H H 8.447 0.010 . 184 19 19 ARG HA H 4.299 0.002 . 185 19 19 ARG HB2 H 2.014 0.003 . 186 19 19 ARG HB3 H 1.902 0.004 . 187 19 19 ARG HG2 H 1.727 0.007 . 188 19 19 ARG HG3 H 1.776 0.003 . 189 19 19 ARG HD2 H 3.283 0.002 . 190 19 19 ARG HD3 H 3.285 0.002 . 191 19 19 ARG CA C 57.836 0.053 . 192 19 19 ARG CB C 30.392 0.026 . 193 19 19 ARG CG C 27.316 0.022 . 194 19 19 ARG CD C 43.141 0.003 . 195 19 19 ARG N N 121.697 0.004 . 196 20 20 ILE H H 7.758 0.010 . 197 20 20 ILE HA H 4.134 0.004 . 198 20 20 ILE HB H 2.043 0.004 . 199 20 20 ILE HG12 H 1.505 0.007 . 200 20 20 ILE HG13 H 1.246 0.008 . 201 20 20 ILE HG2 H 0.993 0.007 . 202 20 20 ILE HD1 H 0.941 0.011 . 203 20 20 ILE CA C 62.497 0.011 . 204 20 20 ILE CB C 38.164 0.005 . 205 20 20 ILE CG1 C 27.460 0.033 . 206 20 20 ILE CG2 C 17.730 0.005 . 207 20 20 ILE CD1 C 13.205 0.004 . 208 20 20 ILE N N 116.439 0.004 . 209 21 21 ALA H H 7.727 0.007 . 210 21 21 ALA HA H 4.382 0.008 . 211 21 21 ALA HB H 1.432 0.010 . 212 21 21 ALA CA C 52.395 0.000 . 213 21 21 ALA CB C 20.098 0.006 . 214 21 21 ALA N N 122.642 0.005 . 215 22 22 ASN H H 8.307 0.010 . 216 22 22 ASN HA H 4.791 0.016 . 217 22 22 ASN HB2 H 3.138 0.017 . 218 22 22 ASN HB3 H 2.831 0.015 . 219 22 22 ASN HD21 H 7.759 0.012 . 220 22 22 ASN HD22 H 6.908 0.008 . 221 22 22 ASN CA C 52.877 0.000 . 222 22 22 ASN CB C 37.554 0.056 . 223 22 22 ASN N N 116.616 0.000 . 224 22 22 ASN ND2 N 112.286 0.000 . 225 23 23 GLN H H 8.542 0.005 . 226 23 23 GLN HA H 4.018 0.009 . 227 23 23 GLN HB2 H 2.169 0.008 . 228 23 23 GLN HB3 H 2.265 0.011 . 229 23 23 GLN HG2 H 2.714 0.005 . 230 23 23 GLN HG3 H 2.353 0.012 . 231 23 23 GLN HE21 H 7.750 0.006 . 232 23 23 GLN HE22 H 6.683 0.008 . 233 23 23 GLN CA C 58.648 0.000 . 234 23 23 GLN CB C 29.399 0.035 . 235 23 23 GLN CG C 34.363 0.014 . 236 23 23 GLN N N 124.357 0.008 . 237 23 23 GLN NE2 N 114.035 0.000 . 238 24 24 CYS H H 8.352 0.006 . 239 24 24 CYS HA H 4.284 0.005 . 240 24 24 CYS HB2 H 2.903 0.007 . 241 24 24 CYS HB3 H 2.567 0.009 . 242 24 24 CYS CA C 58.406 0.000 . 243 24 24 CYS CB C 38.776 0.030 . 244 24 24 CYS N N 118.909 0.038 . 245 25 25 ASN H H 7.504 0.005 . 246 25 25 ASN HA H 3.888 0.014 . 247 25 25 ASN HB2 H 3.074 0.009 . 248 25 25 ASN HB3 H 2.736 0.005 . 249 25 25 ASN HD21 H 7.421 0.003 . 250 25 25 ASN HD22 H 6.863 0.010 . 251 25 25 ASN CA C 57.672 0.000 . 252 25 25 ASN CB C 39.773 0.119 . 253 25 25 ASN N N 118.182 0.005 . 254 25 25 ASN ND2 N 112.942 0.000 . 255 26 26 TYR H H 7.322 0.005 . 256 26 26 TYR HA H 3.965 0.005 . 257 26 26 TYR HB2 H 3.119 0.009 . 258 26 26 TYR HB3 H 3.209 0.005 . 259 26 26 TYR HE1 H 6.888 0.000 . 260 26 26 TYR HE2 H 6.888 0.000 . 261 26 26 TYR CA C 62.162 0.000 . 262 26 26 TYR CB C 38.630 0.010 . 263 26 26 TYR N N 117.354 0.002 . 264 27 27 ASP H H 9.218 0.007 . 265 27 27 ASP HA H 4.655 0.008 . 266 27 27 ASP HB2 H 3.234 0.010 . 267 27 27 ASP HB3 H 2.851 0.005 . 268 27 27 ASP CB C 40.590 0.027 . 269 27 27 ASP N N 119.874 0.015 . 270 28 28 CYS H H 9.171 0.137 . 271 28 28 CYS HA H 4.168 0.008 . 272 28 28 CYS HB2 H 2.875 0.010 . 273 28 28 CYS HB3 H 2.338 0.009 . 274 28 28 CYS CA C 60.914 0.000 . 275 28 28 CYS CB C 36.945 0.019 . 276 28 28 CYS N N 119.782 0.017 . 277 29 29 LYS H H 7.546 0.008 . 278 29 29 LYS HA H 4.137 0.015 . 279 29 29 LYS HB2 H 1.728 0.006 . 280 29 29 LYS HB3 H 1.721 0.007 . 281 29 29 LYS HG2 H 1.458 0.010 . 282 29 29 LYS HG3 H 1.159 0.003 . 283 29 29 LYS HD2 H 1.549 0.006 . 284 29 29 LYS HD3 H 1.690 0.004 . 285 29 29 LYS HE2 H 3.005 0.001 . 286 29 29 LYS CA C 59.781 0.000 . 287 29 29 LYS CB C 32.413 0.013 . 288 29 29 LYS CG C 24.338 0.006 . 289 29 29 LYS CD C 29.717 0.031 . 290 29 29 LYS CE C 41.552 0.000 . 291 29 29 LYS N N 119.663 0.002 . 292 30 30 LEU H H 8.226 0.006 . 293 30 30 LEU HA H 4.111 0.007 . 294 30 30 LEU HB2 H 1.697 0.005 . 295 30 30 LEU HB3 H 1.519 0.005 . 296 30 30 LEU HG H 1.622 0.000 . 297 30 30 LEU HD1 H 0.891 0.006 . 298 30 30 LEU HD2 H 0.845 0.016 . 299 30 30 LEU CA C 57.672 0.000 . 300 30 30 LEU CB C 42.379 0.006 . 301 30 30 LEU CG C 27.541 0.017 . 302 30 30 LEU CD1 C 24.465 0.007 . 303 30 30 LEU CD2 C 23.828 0.000 . 304 30 30 LEU N N 119.987 0.004 . 305 31 31 ASP H H 9.019 0.005 . 306 31 31 ASP HA H 4.546 0.002 . 307 31 31 ASP HB2 H 3.053 0.010 . 308 31 31 ASP HB3 H 2.848 0.006 . 309 31 31 ASP CA C 56.266 0.000 . 310 31 31 ASP CB C 40.478 0.105 . 311 31 31 ASP N N 116.853 0.004 . 312 32 32 LYS H H 6.639 0.008 . 313 32 32 LYS HA H 4.549 0.002 . 314 32 32 LYS HB2 H 2.378 0.005 . 315 32 32 LYS HB3 H 2.306 0.022 . 316 32 32 LYS HG2 H 1.238 0.075 . 317 32 32 LYS HG3 H 0.913 0.004 . 318 32 32 LYS HD2 H 1.282 0.001 . 319 32 32 LYS HE2 H 2.208 0.000 . 320 32 32 LYS CA C 53.465 0.000 . 321 32 32 LYS CB C 31.865 0.027 . 322 32 32 LYS CG C 24.700 0.067 . 323 32 32 LYS CD C 27.870 0.000 . 324 32 32 LYS CE C 41.241 0.000 . 325 32 32 LYS N N 112.075 0.004 . 326 33 33 HIS H H 7.065 0.005 . 327 33 33 HIS HA H 4.623 0.010 . 328 33 33 HIS HB2 H 3.577 0.005 . 329 33 33 HIS HB3 H 3.564 0.007 . 330 33 33 HIS CA C 56.486 0.000 . 331 33 33 HIS CB C 25.694 0.000 . 332 33 33 HIS N N 112.955 0.006 . 333 34 34 ALA H H 7.716 0.007 . 334 34 34 ALA HA H 4.149 0.010 . 335 34 34 ALA HB H 0.572 0.004 . 336 34 34 ALA CA C 50.779 0.000 . 337 34 34 ALA CB C 19.118 0.016 . 338 34 34 ALA N N 120.177 0.005 . 339 35 35 ARG H H 8.295 0.009 . 340 35 35 ARG HA H 4.206 0.010 . 341 35 35 ARG HB2 H 1.527 0.012 . 342 35 35 ARG HB3 H 1.412 0.009 . 343 35 35 ARG HG2 H 1.479 0.010 . 344 35 35 ARG HG3 H 1.350 0.007 . 345 35 35 ARG HD2 H 2.465 0.002 . 346 35 35 ARG HD3 H 2.653 0.009 . 347 35 35 ARG CA C 58.076 0.034 . 348 35 35 ARG CB C 30.717 0.013 . 349 35 35 ARG CG C 27.823 0.047 . 350 35 35 ARG CD C 43.102 0.005 . 351 35 35 ARG N N 116.636 0.006 . 352 36 36 SER H H 8.026 0.009 . 353 36 36 SER HA H 4.646 0.007 . 354 36 36 SER HB2 H 4.169 0.004 . 355 36 36 SER HB3 H 4.021 0.002 . 356 36 36 SER CA C 57.703 0.000 . 357 36 36 SER CB C 65.425 0.000 . 358 36 36 SER N N 109.273 0.009 . 359 37 37 GLY H H 8.679 0.003 . 360 37 37 GLY HA2 H 4.899 0.010 . 361 37 37 GLY HA3 H 4.029 0.009 . 362 37 37 GLY CA C 47.152 0.012 . 363 37 37 GLY N N 107.305 0.006 . 364 38 38 GLU H H 8.351 0.009 . 365 38 38 GLU HA H 4.402 0.018 . 366 38 38 GLU HB2 H 2.069 0.009 . 367 38 38 GLU HB3 H 1.908 0.020 . 368 38 38 GLU HG2 H 2.068 0.006 . 369 38 38 GLU CA C 55.773 0.000 . 370 38 38 GLU CB C 32.822 0.066 . 371 38 38 GLU CG C 34.711 0.000 . 372 38 38 GLU N N 119.065 0.022 . 373 39 39 CYS H H 8.839 0.008 . 374 39 39 CYS HA H 5.987 0.006 . 375 39 39 CYS HB2 H 3.527 0.004 . 376 39 39 CYS HB3 H 2.559 0.004 . 377 39 39 CYS CA C 56.728 0.000 . 378 39 39 CYS CB C 45.019 0.014 . 379 39 39 CYS N N 121.636 0.003 . 380 40 40 PHE H H 9.214 0.010 . 381 40 40 PHE HA H 4.770 0.010 . 382 40 40 PHE HB2 H 3.137 0.013 . 383 40 40 PHE HB3 H 2.799 0.003 . 384 40 40 PHE HD1 H 7.305 0.015 . 385 40 40 PHE HD2 H 7.305 0.015 . 386 40 40 PHE HE1 H 7.338 0.015 . 387 40 40 PHE HE2 H 7.338 0.015 . 388 40 40 PHE CA C 56.969 0.000 . 389 40 40 PHE CB C 43.760 0.043 . 390 40 40 PHE N N 121.987 0.045 . 391 41 41 TYR H H 8.557 0.005 . 392 41 41 TYR HA H 4.960 0.008 . 393 41 41 TYR HB2 H 2.851 0.009 . 394 41 41 TYR HB3 H 2.879 0.007 . 395 41 41 TYR HD1 H 6.920 0.006 . 396 41 41 TYR HD2 H 6.920 0.006 . 397 41 41 TYR HE1 H 6.837 0.011 . 398 41 41 TYR HE2 H 6.837 0.011 . 399 41 41 TYR CA C 58.532 0.000 . 400 41 41 TYR CB C 40.302 0.033 . 401 41 41 TYR N N 121.905 0.000 . 402 42 42 ASP H H 8.603 0.010 . 403 42 42 ASP HA H 4.753 0.004 . 404 42 42 ASP HB2 H 3.360 0.011 . 405 42 42 ASP HB3 H 2.795 0.005 . 406 42 42 ASP CA C 52.426 0.000 . 407 42 42 ASP CB C 41.620 0.135 . 408 42 42 ASP N N 123.133 0.007 . 409 43 43 GLU H H 9.081 0.004 . 410 43 43 GLU HA H 4.209 0.009 . 411 43 43 GLU HB2 H 2.106 0.005 . 412 43 43 GLU HB3 H 2.045 0.006 . 413 43 43 GLU HG2 H 2.436 0.015 . 414 43 43 GLU HG3 H 2.415 0.001 . 415 43 43 GLU CA C 58.865 0.231 . 416 43 43 GLU CB C 29.237 0.025 . 417 43 43 GLU CG C 36.228 0.037 . 418 43 43 GLU N N 118.012 0.002 . 419 44 44 LYS H H 8.162 0.012 . 420 44 44 LYS HA H 4.444 0.006 . 421 44 44 LYS HB2 H 2.098 0.006 . 422 44 44 LYS HB3 H 1.838 0.008 . 423 44 44 LYS HG2 H 1.481 0.021 . 424 44 44 LYS HG3 H 1.413 0.005 . 425 44 44 LYS HD2 H 1.737 0.005 . 426 44 44 LYS HD3 H 1.705 0.011 . 427 44 44 LYS HE2 H 3.050 0.000 . 428 44 44 LYS CA C 55.661 0.005 . 429 44 44 LYS CB C 32.039 0.035 . 430 44 44 LYS CG C 25.375 0.084 . 431 44 44 LYS CD C 29.114 0.000 . 432 44 44 LYS CE C 42.485 0.000 . 433 44 44 LYS N N 120.047 0.000 . 434 45 45 ARG H H 8.335 0.010 . 435 45 45 ARG HA H 3.663 0.006 . 436 45 45 ARG HB2 H 2.088 0.004 . 437 45 45 ARG HB3 H 2.105 0.003 . 438 45 45 ARG HG2 H 1.496 0.000 . 439 45 45 ARG HG3 H 1.543 0.012 . 440 45 45 ARG HD2 H 3.074 0.006 . 441 45 45 ARG HD3 H 3.082 0.012 . 442 45 45 ARG CA C 57.736 0.016 . 443 45 45 ARG CB C 26.390 0.016 . 444 45 45 ARG CG C 27.181 0.000 . 445 45 45 ARG CD C 42.717 0.016 . 446 45 45 ARG N N 113.453 0.005 . 447 46 46 ASN H H 8.745 0.005 . 448 46 46 ASN HA H 4.982 0.006 . 449 46 46 ASN HB2 H 2.983 0.007 . 450 46 46 ASN HB3 H 2.706 0.008 . 451 46 46 ASN HD21 H 8.214 0.008 . 452 46 46 ASN HD22 H 7.000 0.005 . 453 46 46 ASN CA C 53.066 0.000 . 454 46 46 ASN CB C 39.293 0.017 . 455 46 46 ASN N N 118.207 0.003 . 456 46 46 ASN ND2 N 116.221 0.000 . 457 47 47 LEU H H 8.509 0.011 . 458 47 47 LEU HA H 4.279 0.009 . 459 47 47 LEU HB2 H 1.481 0.002 . 460 47 47 LEU HB3 H 1.321 0.002 . 461 47 47 LEU HG H 1.272 0.008 . 462 47 47 LEU HD1 H 0.367 0.021 . 463 47 47 LEU HD2 H 0.450 0.006 . 464 47 47 LEU CA C 55.290 0.000 . 465 47 47 LEU CB C 43.306 0.022 . 466 47 47 LEU CG C 26.791 0.176 . 467 47 47 LEU CD1 C 23.222 0.008 . 468 47 47 LEU CD2 C 25.071 0.077 . 469 47 47 LEU N N 125.815 0.009 . 470 48 48 GLN H H 8.589 0.013 . 471 48 48 GLN HA H 4.736 0.009 . 472 48 48 GLN HB2 H 2.093 0.008 . 473 48 48 GLN HB3 H 1.903 0.006 . 474 48 48 GLN HG2 H 2.341 0.004 . 475 48 48 GLN HE21 H 7.431 0.008 . 476 48 48 GLN HE22 H 6.731 0.006 . 477 48 48 GLN CA C 54.105 0.000 . 478 48 48 GLN CB C 32.866 0.063 . 479 48 48 GLN CG C 33.156 0.000 . 480 48 48 GLN N N 120.834 0.009 . 481 48 48 GLN NE2 N 110.100 0.000 . 482 49 49 CYS H H 9.247 0.012 . 483 49 49 CYS HA H 4.858 0.011 . 484 49 49 CYS HB2 H 1.738 0.007 . 485 49 49 CYS HB3 H 2.520 0.006 . 486 49 49 CYS CA C 54.955 0.000 . 487 49 49 CYS CB C 38.445 0.010 . 488 49 49 CYS N N 121.829 0.011 . 489 50 50 ILE H H 8.787 0.009 . 490 50 50 ILE HA H 4.386 0.006 . 491 50 50 ILE HB H 2.159 0.004 . 492 50 50 ILE HG12 H 1.601 0.008 . 493 50 50 ILE HG13 H 1.190 0.008 . 494 50 50 ILE HG2 H 0.786 0.007 . 495 50 50 ILE HD1 H 0.745 0.006 . 496 50 50 ILE CA C 60.421 0.000 . 497 50 50 ILE CB C 38.404 0.014 . 498 50 50 ILE CG1 C 27.789 0.066 . 499 50 50 ILE CG2 C 17.985 0.012 . 500 50 50 ILE CD1 C 12.302 0.012 . 501 50 50 ILE N N 129.010 0.000 . 502 51 51 CYS H H 8.556 0.012 . 503 51 51 CYS HA H 5.337 0.006 . 504 51 51 CYS HB2 H 2.706 0.005 . 505 51 51 CYS HB3 H 2.617 0.003 . 506 51 51 CYS CA C 51.818 0.000 . 507 51 51 CYS CB C 35.982 0.027 . 508 51 51 CYS N N 126.108 0.007 . 509 52 52 ASP H H 8.826 0.007 . 510 52 52 ASP HA H 5.513 0.007 . 511 52 52 ASP HB2 H 3.135 0.008 . 512 52 52 ASP HB3 H 2.365 0.007 . 513 52 52 ASP CA C 52.583 0.000 . 514 52 52 ASP CB C 42.831 0.012 . 515 52 52 ASP N N 122.342 0.003 . 516 53 53 TYR H H 9.734 0.005 . 517 53 53 TYR HA H 4.258 0.005 . 518 53 53 TYR HB2 H 3.486 0.005 . 519 53 53 TYR HB3 H 2.955 0.013 . 520 53 53 TYR HD1 H 7.359 0.016 . 521 53 53 TYR HD2 H 7.359 0.016 . 522 53 53 TYR HE1 H 6.762 0.010 . 523 53 53 TYR HE2 H 6.762 0.010 . 524 53 53 TYR CA C 59.665 0.000 . 525 53 53 TYR CB C 38.783 0.036 . 526 53 53 TYR N N 125.370 0.009 . 527 54 54 CYS H H 9.478 0.012 . 528 54 54 CYS HA H 4.494 0.007 . 529 54 54 CYS HB2 H 3.558 0.005 . 530 54 54 CYS HB3 H 3.149 0.002 . 531 54 54 CYS CA C 55.143 0.000 . 532 54 54 CYS CB C 44.382 0.007 . 533 54 54 CYS N N 120.418 0.003 . 534 55 55 GLU H H 8.423 0.004 . 535 55 55 GLU HA H 4.312 0.006 . 536 55 55 GLU HB2 H 2.044 0.007 . 537 55 55 GLU HB3 H 1.807 0.005 . 538 55 55 GLU HG2 H 2.308 0.006 . 539 55 55 GLU HG3 H 2.218 0.005 . 540 55 55 GLU CA C 56.010 0.034 . 541 55 55 GLU CB C 31.014 0.018 . 542 55 55 GLU CG C 35.644 0.000 . 543 55 55 GLU N N 121.097 0.007 . 544 56 56 TYR H H 7.742 0.004 . 545 56 56 TYR N N 125.347 0.006 . stop_ save_