data_30475 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ZmD32 ; _BMRB_accession_number 30475 _BMRB_flat_file_name bmr30475.str _Entry_type original _Submission_date 2018-06-05 _Accession_date 2018-06-05 _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 Harvey P. J. . 2 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 261 "13C chemical shifts" 99 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-21 update BMRB 'update entry citation' 2019-05-07 original author 'original release' stop_ _Original_release_date 2018-07-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Salt-Tolerant Antifungal and Antibacterial Activities of the Corn Defensin ZmD32. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31031739 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kerenga Bomai K. . 2 McKenna James A. . 3 Harvey Peta J. . 4 Quimbar Pedro . . 5 Garcia-Ceron Donovan . . 6 Lay Fung T. . 7 Phan 'Thanh Kha' K. . 8 Veneer Prem K. . 9 Vasa Shaily . . 10 Parisi Kathy . . 11 Shafee Thomas . . 12 'van der Weerden' Nicole L. . 13 Hulett Mark D. . 14 Craik David J. . 15 Anderson Marilyn A. . 16 Bleackley Mark R. . stop_ _Journal_abbreviation 'Front. Microbiol.' _Journal_name_full 'Frontiers in microbiology' _Journal_volume 10 _Journal_issue . _Journal_ISSN 1664-302X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 795 _Page_last 795 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Flower-specific gamma-thionin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5479.359 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; RTCQSQSHRFRGPCLRRSNC ANVCRTEGFPGGRCRGFRRR CFCTTHC ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 THR 3 CYS 4 GLN 5 SER 6 GLN 7 SER 8 HIS 9 ARG 10 PHE 11 ARG 12 GLY 13 PRO 14 CYS 15 LEU 16 ARG 17 ARG 18 SER 19 ASN 20 CYS 21 ALA 22 ASN 23 VAL 24 CYS 25 ARG 26 THR 27 GLU 28 GLY 29 PHE 30 PRO 31 GLY 32 GLY 33 ARG 34 CYS 35 ARG 36 GLY 37 PHE 38 ARG 39 ARG 40 ARG 41 CYS 42 PHE 43 CYS 44 THR 45 THR 46 HIS 47 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_1 Maize 4577 Eukaryota Metazoa Zea mays 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_1 'recombinant technology' . Komagataella pastoris . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM peptide, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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 $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbons' ppm 0.0 internal indirect . . . 0.251449530 DSS H 1 'methyl carbons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl carbons' ppm 0.0 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H ECOSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ARG HA H 4.134 0.003 1 2 1 1 ARG HB2 H 1.959 0.000 2 3 1 1 ARG HB3 H 1.959 0.000 2 4 1 1 ARG HG2 H 1.710 0.000 2 5 1 1 ARG HG3 H 1.710 0.000 2 6 1 1 ARG HD2 H 3.259 0.000 2 7 1 1 ARG HD3 H 3.259 0.000 2 8 1 1 ARG CA C 51.628 0.000 1 9 2 2 THR H H 8.444 0.002 1 10 2 2 THR HA H 4.719 0.006 1 11 2 2 THR HB H 4.148 0.005 1 12 2 2 THR HG2 H 1.156 0.003 1 13 2 2 THR CA C 61.478 0.000 1 14 2 2 THR CB C 70.661 0.000 1 15 2 2 THR CG2 C 21.574 0.000 1 16 2 2 THR N N 116.863 0.000 1 17 3 3 CYS H H 8.719 0.004 1 18 3 3 CYS HA H 4.891 0.010 1 19 3 3 CYS HB2 H 2.693 0.004 2 20 3 3 CYS HB3 H 3.190 0.006 2 21 3 3 CYS CA C 57.978 0.000 1 22 3 3 CYS CB C 43.232 0.007 1 23 3 3 CYS N N 123.630 0.000 1 24 4 4 GLN H H 8.341 0.001 1 25 4 4 GLN HA H 5.445 0.005 1 26 4 4 GLN HB2 H 1.780 0.005 2 27 4 4 GLN HB3 H 1.980 0.003 2 28 4 4 GLN HG2 H 2.068 0.004 2 29 4 4 GLN HG3 H 2.180 0.004 2 30 4 4 GLN HE21 H 7.213 0.005 2 31 4 4 GLN HE22 H 6.193 0.012 2 32 4 4 GLN CA C 54.227 0.000 1 33 4 4 GLN CB C 32.326 0.000 1 34 4 4 GLN CG C 32.855 0.033 1 35 4 4 GLN N N 117.946 0.000 1 36 4 4 GLN NE2 N 110.003 0.081 1 37 5 5 SER H H 8.736 0.002 1 38 5 5 SER HA H 4.651 0.005 1 39 5 5 SER HB2 H 3.462 0.002 2 40 5 5 SER HB3 H 3.462 0.002 2 41 5 5 SER CA C 56.824 0.000 1 42 5 5 SER CB C 65.226 0.000 1 43 5 5 SER N N 115.749 0.000 1 44 6 6 GLN H H 9.037 0.001 1 45 6 6 GLN HA H 3.322 0.001 1 46 6 6 GLN HB2 H 1.581 0.004 2 47 6 6 GLN HB3 H 1.582 0.004 2 48 6 6 GLN HG2 H 2.231 0.002 2 49 6 6 GLN HG3 H 2.231 0.002 2 50 6 6 GLN HE21 H 7.342 0.006 2 51 6 6 GLN HE22 H 6.799 0.006 2 52 6 6 GLN CA C 57.273 0.000 1 53 6 6 GLN CB C 27.932 0.000 1 54 6 6 GLN CG C 33.486 0.000 1 55 6 6 GLN N N 128.325 0.000 1 56 6 6 GLN NE2 N 110.544 0.000 1 57 7 7 SER H H 8.147 0.002 1 58 7 7 SER HA H 4.376 0.006 1 59 7 7 SER HB2 H 3.407 0.004 2 60 7 7 SER HB3 H 3.989 0.002 2 61 7 7 SER CA C 58.603 0.000 1 62 7 7 SER CB C 63.780 0.008 1 63 8 8 HIS H H 10.692 0.007 1 64 8 8 HIS HA H 4.778 0.005 1 65 8 8 HIS HB2 H 3.244 0.004 2 66 8 8 HIS HB3 H 3.388 0.006 2 67 8 8 HIS HD2 H 7.432 0.001 1 68 8 8 HIS HE1 H 8.647 0.000 1 69 8 8 HIS CA C 57.110 0.000 1 70 8 8 HIS CB C 29.416 0.000 1 71 8 8 HIS N N 129.269 0.000 1 72 9 9 ARG H H 8.515 0.002 1 73 9 9 ARG HA H 4.328 0.004 1 74 9 9 ARG HB2 H 1.777 0.005 2 75 9 9 ARG HB3 H 1.778 0.005 2 76 9 9 ARG HG2 H 1.641 0.002 2 77 9 9 ARG HG3 H 1.641 0.002 2 78 9 9 ARG HD2 H 3.097 0.002 2 79 9 9 ARG HD3 H 3.187 0.002 2 80 9 9 ARG HE H 7.348 0.001 1 81 9 9 ARG CB C 32.045 0.000 1 82 10 10 PHE H H 8.298 0.001 1 83 10 10 PHE HA H 4.013 0.004 1 84 10 10 PHE HB2 H 2.990 0.005 2 85 10 10 PHE HB3 H 2.990 0.005 2 86 10 10 PHE HD1 H 7.103 0.001 1 87 10 10 PHE HD2 H 7.103 0.001 1 88 10 10 PHE HE1 H 7.056 0.003 1 89 10 10 PHE HE2 H 7.056 0.003 1 90 10 10 PHE CA C 60.376 0.000 1 91 10 10 PHE CB C 38.937 0.000 1 92 10 10 PHE N N 122.036 0.000 1 93 11 11 ARG H H 7.873 0.002 1 94 11 11 ARG HA H 4.645 0.004 1 95 11 11 ARG HB2 H 1.691 0.002 2 96 11 11 ARG HB3 H 1.691 0.002 2 97 11 11 ARG HG2 H 1.575 0.001 2 98 11 11 ARG HG3 H 1.575 0.001 2 99 11 11 ARG HD2 H 3.174 0.007 2 100 11 11 ARG HD3 H 3.174 0.007 2 101 11 11 ARG CA C 54.453 0.000 1 102 11 11 ARG N N 128.881 0.000 1 103 12 12 GLY H H 8.352 0.003 1 104 12 12 GLY HA2 H 3.854 0.005 2 105 12 12 GLY HA3 H 4.220 0.003 2 106 12 12 GLY CA C 44.207 0.025 1 107 12 12 GLY N N 109.695 0.000 1 108 13 13 PRO HA H 4.569 0.003 1 109 13 13 PRO HB2 H 1.740 0.002 2 110 13 13 PRO HB3 H 2.257 0.003 2 111 13 13 PRO HG2 H 2.098 0.007 2 112 13 13 PRO HG3 H 2.088 0.000 2 113 13 13 PRO HD2 H 3.585 0.001 2 114 13 13 PRO HD3 H 3.699 0.002 2 115 13 13 PRO CA C 63.949 0.000 1 116 13 13 PRO CB C 31.906 0.000 1 117 13 13 PRO CG C 27.434 0.000 1 118 13 13 PRO CD C 49.218 0.001 1 119 14 14 CYS H H 8.703 0.001 1 120 14 14 CYS HA H 4.722 0.004 1 121 14 14 CYS HB2 H 1.854 0.008 2 122 14 14 CYS HB3 H 2.937 0.001 2 123 14 14 CYS CA C 57.464 0.000 1 124 15 15 LEU H H 8.524 0.003 1 125 15 15 LEU HA H 4.560 0.003 1 126 15 15 LEU HB2 H 1.706 0.008 2 127 15 15 LEU HB3 H 1.817 0.003 2 128 15 15 LEU HG H 1.570 0.001 1 129 15 15 LEU HD1 H 0.962 0.001 2 130 15 15 LEU HD2 H 0.870 0.001 2 131 15 15 LEU CA C 54.756 0.000 1 132 15 15 LEU CB C 43.601 0.016 1 133 15 15 LEU CD1 C 25.110 0.000 2 134 15 15 LEU CD2 C 22.752 0.000 2 135 16 16 ARG H H 8.111 0.002 1 136 16 16 ARG HA H 4.420 0.002 1 137 16 16 ARG HB2 H 1.897 0.002 2 138 16 16 ARG HB3 H 1.897 0.003 2 139 16 16 ARG HG2 H 1.699 0.005 2 140 16 16 ARG HG3 H 1.700 0.004 2 141 16 16 ARG HD2 H 3.259 0.002 2 142 16 16 ARG HD3 H 3.259 0.002 2 143 16 16 ARG CA C 57.639 0.000 1 144 16 16 ARG CB C 31.546 0.000 1 145 18 18 SER H H 8.572 0.005 1 146 18 18 SER HA H 4.350 0.007 1 147 18 18 SER HB2 H 4.081 0.009 2 148 18 18 SER HB3 H 4.081 0.009 2 149 18 18 SER CA C 60.488 0.000 1 150 18 18 SER CB C 62.996 0.000 1 151 19 19 ASN HA H 4.902 0.008 1 152 19 19 ASN HB2 H 3.078 0.005 2 153 19 19 ASN HB3 H 3.189 0.001 2 154 19 19 ASN HD21 H 7.685 0.002 2 155 19 19 ASN HD22 H 7.093 0.006 2 156 19 19 ASN CA C 54.725 0.000 1 157 19 19 ASN CB C 38.294 0.000 1 158 19 19 ASN ND2 N 111.335 0.042 1 159 20 20 CYS H H 7.464 0.001 1 160 20 20 CYS HA H 4.414 0.001 1 161 20 20 CYS HB2 H 2.325 0.006 2 162 20 20 CYS HB3 H 2.849 0.004 2 163 20 20 CYS CB C 35.955 0.019 1 164 21 21 ALA H H 8.800 0.001 1 165 21 21 ALA HA H 3.636 0.001 1 166 21 21 ALA HB H 1.565 0.001 1 167 21 21 ALA CA C 56.209 0.000 1 168 21 21 ALA CB C 17.796 0.000 1 169 21 21 ALA N N 121.111 0.000 1 170 22 22 ASN H H 8.009 0.001 1 171 22 22 ASN HA H 4.447 0.007 1 172 22 22 ASN HB2 H 2.962 0.012 2 173 22 22 ASN HB3 H 2.981 0.010 2 174 22 22 ASN HD21 H 7.698 0.005 2 175 22 22 ASN HD22 H 7.038 0.006 2 176 22 22 ASN CB C 38.031 0.002 1 177 22 22 ASN ND2 N 112.414 0.000 1 178 23 23 VAL H H 8.166 0.003 1 179 23 23 VAL HA H 3.827 0.001 1 180 23 23 VAL HB H 2.399 0.004 1 181 23 23 VAL HG1 H 1.258 0.001 2 182 23 23 VAL HG2 H 1.081 0.002 2 183 23 23 VAL CA C 67.030 0.000 1 184 23 23 VAL CB C 31.868 0.000 1 185 23 23 VAL CG1 C 23.439 0.000 2 186 23 23 VAL CG2 C 22.430 0.000 2 187 23 23 VAL N N 122.266 0.000 1 188 24 24 CYS H H 9.015 0.000 1 189 24 24 CYS HA H 4.680 0.005 1 190 24 24 CYS HB2 H 2.753 0.006 2 191 24 24 CYS HB3 H 2.854 0.003 2 192 24 24 CYS CB C 38.291 0.004 1 193 24 24 CYS N N 120.538 0.000 1 194 25 25 ARG H H 8.263 0.001 1 195 25 25 ARG HA H 5.185 0.002 1 196 25 25 ARG HB2 H 2.024 0.003 2 197 25 25 ARG HB3 H 2.113 0.004 2 198 25 25 ARG HG2 H 1.832 0.002 2 199 25 25 ARG HG3 H 1.832 0.002 2 200 25 25 ARG HD2 H 3.288 0.001 2 201 25 25 ARG HD3 H 3.290 0.003 2 202 25 25 ARG HE H 7.274 0.003 1 203 25 25 ARG CA C 59.342 0.000 1 204 25 25 ARG CB C 29.763 0.024 1 205 25 25 ARG CG C 28.385 0.000 1 206 25 25 ARG N N 121.569 0.000 1 207 26 26 THR H H 8.104 0.004 1 208 26 26 THR HA H 4.361 0.001 1 209 26 26 THR HB H 4.463 0.003 1 210 26 26 THR HG2 H 1.464 0.001 1 211 26 26 THR CA C 65.232 0.000 1 212 26 26 THR CB C 69.071 0.000 1 213 26 26 THR CG2 C 21.904 0.000 1 214 26 26 THR N N 115.545 0.000 1 215 27 27 GLU H H 7.694 0.003 1 216 27 27 GLU HA H 4.315 0.003 1 217 27 27 GLU HB2 H 2.241 0.001 2 218 27 27 GLU HB3 H 2.238 0.003 2 219 27 27 GLU HG2 H 2.619 0.001 2 220 27 27 GLU HG3 H 2.618 0.005 2 221 27 27 GLU CA C 56.806 0.000 1 222 27 27 GLU N N 120.554 0.000 1 223 28 28 GLY H H 7.741 0.005 1 224 28 28 GLY HA2 H 3.661 0.003 2 225 28 28 GLY HA3 H 4.070 0.007 2 226 28 28 GLY CA C 44.878 0.000 1 227 28 28 GLY N N 105.581 0.000 1 228 29 29 PHE H H 8.109 0.003 1 229 29 29 PHE HA H 5.123 0.003 1 230 29 29 PHE HB2 H 2.575 0.005 2 231 29 29 PHE HB3 H 3.923 0.005 2 232 29 29 PHE HD1 H 7.442 0.009 1 233 29 29 PHE HD2 H 7.442 0.009 1 234 29 29 PHE HE1 H 7.341 0.004 1 235 29 29 PHE HE2 H 7.341 0.004 1 236 29 29 PHE CA C 55.820 0.000 1 237 29 29 PHE CB C 40.088 0.016 1 238 29 29 PHE N N 120.800 0.000 1 239 30 30 PRO HA H 4.566 0.002 1 240 30 30 PRO HB2 H 2.076 0.005 2 241 30 30 PRO HB3 H 2.336 0.002 2 242 30 30 PRO HG2 H 1.943 0.001 2 243 30 30 PRO HG3 H 2.078 0.003 2 244 30 30 PRO HD2 H 3.887 0.003 2 245 30 30 PRO HD3 H 4.570 0.002 2 246 30 30 PRO CA C 62.904 0.000 1 247 30 30 PRO CB C 31.891 0.019 1 248 30 30 PRO CG C 27.547 0.000 1 249 30 30 PRO CD C 50.431 0.024 1 250 31 31 GLY H H 7.219 0.004 1 251 31 31 GLY HA2 H 3.976 0.004 2 252 31 31 GLY HA3 H 4.300 0.002 2 253 31 31 GLY CA C 44.846 0.009 1 254 31 31 GLY N N 103.243 0.000 1 255 32 32 GLY H H 7.705 0.003 1 256 32 32 GLY HA2 H 4.389 0.004 2 257 32 32 GLY HA3 H 4.606 0.005 2 258 32 32 GLY CA C 46.878 0.015 1 259 32 32 GLY N N 105.971 0.000 1 260 33 33 ARG H H 8.936 0.002 1 261 33 33 ARG HA H 4.490 0.005 1 262 33 33 ARG HB2 H 1.750 0.002 2 263 33 33 ARG HB3 H 1.897 0.006 2 264 33 33 ARG HG2 H 1.368 0.002 2 265 33 33 ARG HG3 H 1.606 0.000 2 266 33 33 ARG HD2 H 3.087 0.001 2 267 33 33 ARG HD3 H 3.087 0.001 2 268 33 33 ARG HE H 7.085 0.001 1 269 33 33 ARG CA C 55.047 0.000 1 270 33 33 ARG CB C 33.354 0.000 1 271 33 33 ARG CG C 25.743 0.021 1 272 33 33 ARG CD C 43.568 0.000 1 273 33 33 ARG N N 115.828 0.000 1 274 34 34 CYS H H 8.437 0.003 1 275 34 34 CYS HA H 5.497 0.005 1 276 34 34 CYS HB2 H 2.638 0.003 2 277 34 34 CYS HB3 H 2.820 0.006 2 278 34 34 CYS CA C 52.179 0.000 1 279 34 34 CYS CB C 36.644 0.048 1 280 34 34 CYS N N 120.287 0.000 1 281 35 35 ARG H H 9.490 0.003 1 282 35 35 ARG HA H 4.666 0.004 1 283 35 35 ARG HB2 H 1.545 0.003 2 284 35 35 ARG HB3 H 1.715 0.001 2 285 35 35 ARG HG2 H 1.394 0.005 2 286 35 35 ARG HG3 H 1.396 0.004 2 287 35 35 ARG HD2 H 2.531 0.005 2 288 35 35 ARG HD3 H 2.726 0.006 2 289 35 35 ARG HE H 6.962 0.001 1 290 35 35 ARG CA C 55.886 0.000 1 291 35 35 ARG CB C 34.716 0.006 1 292 35 35 ARG CG C 26.784 0.000 1 293 35 35 ARG CD C 43.045 0.018 1 294 35 35 ARG N N 122.465 0.000 1 295 36 36 GLY H H 8.418 0.003 1 296 36 36 GLY HA2 H 3.846 0.002 2 297 36 36 GLY HA3 H 4.407 0.001 2 298 36 36 GLY CA C 44.631 0.000 1 299 36 36 GLY N N 108.974 0.000 1 300 37 37 PHE H H 8.567 0.001 1 301 37 37 PHE HA H 4.452 0.005 1 302 37 37 PHE HB2 H 3.080 0.004 2 303 37 37 PHE HB3 H 3.263 0.002 2 304 37 37 PHE HD1 H 7.294 0.003 1 305 37 37 PHE HD2 H 7.294 0.003 1 306 37 37 PHE HE1 H 7.383 0.001 1 307 37 37 PHE HE2 H 7.383 0.001 1 308 37 37 PHE CB C 38.544 0.044 1 309 37 37 PHE N N 121.835 0.000 1 310 38 38 ARG H H 8.244 0.001 1 311 38 38 ARG HA H 4.174 0.004 1 312 38 38 ARG HB2 H 1.691 0.001 2 313 38 38 ARG HB3 H 1.898 0.003 2 314 38 38 ARG HG2 H 1.469 0.004 2 315 38 38 ARG HG3 H 1.469 0.004 2 316 38 38 ARG HD2 H 3.110 0.005 2 317 38 38 ARG HD3 H 3.110 0.005 2 318 38 38 ARG HE H 7.237 0.003 1 319 38 38 ARG CA C 55.798 0.000 1 320 38 38 ARG CB C 28.885 0.022 1 321 38 38 ARG CG C 27.504 0.000 1 322 38 38 ARG CD C 43.098 0.000 1 323 38 38 ARG N N 117.168 0.000 1 324 39 39 ARG H H 8.003 0.003 1 325 39 39 ARG HA H 3.780 0.001 1 326 39 39 ARG HB2 H 1.793 0.003 2 327 39 39 ARG HB3 H 2.145 0.003 2 328 39 39 ARG HG2 H 1.624 0.001 2 329 39 39 ARG HG3 H 1.624 0.001 2 330 39 39 ARG HD2 H 3.095 0.003 2 331 39 39 ARG HD3 H 3.203 0.001 2 332 39 39 ARG HE H 7.134 0.002 1 333 39 39 ARG CA C 56.945 0.000 1 334 39 39 ARG CB C 27.952 0.016 1 335 39 39 ARG N N 117.425 0.000 1 336 40 40 ARG HA H 4.593 0.002 1 337 40 40 ARG HB2 H 1.578 0.003 2 338 40 40 ARG HB3 H 1.753 0.000 2 339 40 40 ARG HG2 H 1.579 0.002 2 340 40 40 ARG HG3 H 1.578 0.000 2 341 40 40 ARG CA C 54.065 0.000 1 342 40 40 ARG CB C 33.489 0.018 1 343 40 40 ARG CG C 27.245 0.000 1 344 41 41 CYS H H 9.344 0.002 1 345 41 41 CYS HA H 4.678 0.004 1 346 41 41 CYS HB2 H 1.441 0.004 2 347 41 41 CYS HB3 H 1.971 0.002 2 348 41 41 CYS CA C 60.137 0.000 1 349 41 41 CYS CB C 35.741 0.036 1 350 41 41 CYS N N 120.385 0.000 1 351 42 42 PHE H H 8.827 0.002 1 352 42 42 PHE HA H 4.522 0.002 1 353 42 42 PHE HB2 H 2.488 0.006 2 354 42 42 PHE HB3 H 2.801 0.003 2 355 42 42 PHE HD1 H 6.853 0.002 1 356 42 42 PHE HD2 H 6.853 0.002 1 357 42 42 PHE HE1 H 7.273 0.001 1 358 42 42 PHE HE2 H 7.273 0.001 1 359 42 42 PHE CA C 57.013 0.000 1 360 42 42 PHE CB C 41.594 0.033 1 361 42 42 PHE N N 129.599 0.000 1 362 43 43 CYS H H 8.923 0.005 1 363 43 43 CYS HA H 5.277 0.003 1 364 43 43 CYS HB2 H 1.559 0.005 2 365 43 43 CYS HB3 H 2.563 0.004 2 366 43 43 CYS CA C 51.687 0.000 1 367 43 43 CYS CB C 35.799 0.020 1 368 43 43 CYS N N 122.497 0.000 1 369 44 44 THR H H 8.350 0.002 1 370 44 44 THR HA H 4.556 0.003 1 371 44 44 THR HB H 3.819 0.006 1 372 44 44 THR HG2 H 1.164 0.005 1 373 44 44 THR CA C 62.026 0.000 1 374 44 44 THR CB C 70.020 0.000 1 375 44 44 THR CG2 C 22.089 0.000 1 376 44 44 THR N N 120.150 0.000 1 377 45 45 THR H H 8.116 0.002 1 378 45 45 THR HA H 4.760 0.007 1 379 45 45 THR HB H 4.204 0.002 1 380 45 45 THR HG2 H 0.814 0.004 1 381 45 45 THR CA C 59.065 0.000 1 382 45 45 THR CB C 70.645 0.000 1 383 45 45 THR CG2 C 19.766 0.000 1 384 45 45 THR N N 115.545 0.000 1 385 46 46 HIS H H 8.452 0.002 1 386 46 46 HIS HA H 4.974 0.007 1 387 46 46 HIS HB2 H 3.375 0.000 2 388 46 46 HIS HB3 H 3.375 0.000 2 389 46 46 HIS CA C 55.305 0.000 1 390 46 46 HIS CB C 29.150 0.000 1 391 46 46 HIS N N 119.792 0.000 1 392 47 47 CYS H H 8.594 0.001 1 393 47 47 CYS HA H 4.548 0.002 1 394 47 47 CYS HB2 H 3.009 0.003 2 395 47 47 CYS HB3 H 3.264 0.002 2 396 47 47 CYS CB C 42.614 0.027 1 397 47 47 CYS N N 125.962 0.000 1 stop_ save_