data_30720 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of antifungal plant defensin PvD1 ; _BMRB_accession_number 30720 _BMRB_flat_file_name bmr30720.str _Entry_type original _Submission_date 2020-02-03 _Accession_date 2020-02-03 _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. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 267 "13C chemical shifts" 118 "15N chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-21 original BMRB . stop_ _Original_release_date 2020-03-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Synthesis, structure, and activity of the antifungal plant defensin PvD1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32787086 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Skalska Julia . . 2 Andrade Vitor M. . 3 Cena Gabrielle L. . 4 Harvey Peta J. . 5 Gaspar 'Diana Maria Diez' . . 6 Mello Erica O. . 7 'Troeira Henriques' Sonia . . 8 Valle Javier . . 9 Gomes Valdirene . . 10 Conceicao Katia . . 11 Castanho Miguel . . 12 Andreu David . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume . _Journal_issue . _Journal_ISSN 1520-4804 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Knot1 domain-containing protein' _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 'Knot1 domain-containing protein' _Molecular_mass 5459.170 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; KTCENLADTYKGPCFTTGSC DDHCKNKEHLRSGRCRDDFR CWCTKNC ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 THR 3 CYS 4 GLU 5 ASN 6 LEU 7 ALA 8 ASP 9 THR 10 TYR 11 LYS 12 GLY 13 PRO 14 CYS 15 PHE 16 THR 17 THR 18 GLY 19 SER 20 CYS 21 ASP 22 ASP 23 HIS 24 CYS 25 LYS 26 ASN 27 LYS 28 GLU 29 HIS 30 LEU 31 ARG 32 SER 33 GLY 34 ARG 35 CYS 36 ARG 37 ASP 38 ASP 39 PHE 40 ARG 41 CYS 42 TRP 43 CYS 44 THR 45 LYS 46 ASN 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 'Kidney bean' 3885 Eukaryota Viridiplantae Phaseolus vulgaris 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 . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM NA PvD1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM NA PvD1, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _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_4 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _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_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_6 _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 . 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 direct . . . 0.251449530 DSS H 1 protons ppm 0.0 internal direct . . . 1.0 DSS N 15 protons 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 aliphatic' '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 LYS HA H 4.167 0.002 1 2 1 1 LYS HB2 H 1.980 0.003 2 3 1 1 LYS HB3 H 1.980 0.003 2 4 1 1 LYS HG2 H 1.510 0.001 2 5 1 1 LYS HG3 H 1.510 0.001 2 6 1 1 LYS HD2 H 1.722 0.000 2 7 1 1 LYS HD3 H 1.722 0.000 2 8 1 1 LYS HE2 H 3.020 0.001 2 9 1 1 LYS HE3 H 3.020 0.001 2 10 1 1 LYS HZ H 7.560 0.001 1 11 1 1 LYS CA C 55.884 0.000 1 12 1 1 LYS CB C 33.301 0.000 1 13 1 1 LYS CG C 24.355 0.000 1 14 1 1 LYS CD C 29.300 0.000 1 15 2 2 THR H H 8.537 0.002 1 16 2 2 THR HA H 5.157 0.007 1 17 2 2 THR HB H 4.078 0.003 1 18 2 2 THR HG2 H 1.093 0.003 0 19 2 2 THR CA C 60.985 0.000 1 20 2 2 THR CB C 69.663 0.000 1 21 2 2 THR CG2 C 21.403 0.000 1 22 2 2 THR N N 114.708 0.000 1 23 3 3 CYS H H 9.039 0.003 1 24 3 3 CYS HA H 5.076 0.003 1 25 3 3 CYS HB2 H 2.996 0.005 2 26 3 3 CYS HB3 H 2.825 0.005 2 27 3 3 CYS CA C 58.011 0.000 1 28 3 3 CYS CB C 40.305 0.053 1 29 3 3 CYS N N 120.438 0.000 1 30 4 4 GLU H H 8.695 0.002 1 31 4 4 GLU HA H 5.534 0.002 1 32 4 4 GLU HB2 H 2.065 0.002 2 33 4 4 GLU HB3 H 1.811 0.004 2 34 4 4 GLU HG2 H 2.287 0.004 2 35 4 4 GLU HG3 H 2.216 0.003 2 36 4 4 GLU CA C 54.953 0.000 1 37 4 4 GLU CB C 32.676 0.021 1 38 4 4 GLU CG C 37.702 0.034 1 39 4 4 GLU N N 122.784 0.000 1 40 5 5 ASN H H 9.146 0.003 1 41 5 5 ASN HA H 5.270 0.002 1 42 5 5 ASN HB2 H 2.714 0.003 2 43 5 5 ASN HB3 H 2.538 0.003 2 44 5 5 ASN HD21 H 7.696 0.003 2 45 5 5 ASN HD22 H 6.804 0.006 2 46 5 5 ASN CA C 52.233 0.000 1 47 5 5 ASN CB C 43.431 0.010 1 48 5 5 ASN N N 122.064 0.000 1 49 5 5 ASN ND2 N 112.080 0.004 1 50 6 6 LEU H H 8.230 0.002 1 51 6 6 LEU HA H 3.076 0.002 1 52 6 6 LEU HB2 H 0.973 0.004 2 53 6 6 LEU HB3 H 0.842 0.007 2 54 6 6 LEU HG H 0.219 0.002 1 55 6 6 LEU HD1 H 0.438 0.001 0 56 6 6 LEU HD2 H 0.026 0.004 0 57 6 6 LEU CA C 55.891 0.000 1 58 6 6 LEU CB C 42.210 0.026 1 59 6 6 LEU CG C 26.558 0.000 1 60 6 6 LEU CD1 C 24.647 0.000 2 61 6 6 LEU CD2 C 24.237 0.000 2 62 7 7 ALA H H 8.591 0.001 1 63 7 7 ALA HA H 4.427 0.004 1 64 7 7 ALA HB H 1.298 0.007 0 65 7 7 ALA CA C 51.683 0.000 1 66 7 7 ALA CB C 19.538 0.000 1 67 8 8 ASP H H 9.151 0.002 1 68 8 8 ASP HA H 4.505 0.003 1 69 8 8 ASP HB2 H 2.734 0.006 2 70 8 8 ASP HB3 H 2.734 0.006 2 71 8 8 ASP CA C 56.121 0.000 1 72 8 8 ASP CB C 41.000 0.000 1 73 8 8 ASP N N 124.794 0.000 1 74 9 9 THR H H 8.175 0.002 1 75 9 9 THR HA H 4.354 0.002 1 76 9 9 THR HB H 4.585 0.003 1 77 9 9 THR HG2 H 1.156 0.003 0 78 9 9 THR CA C 60.995 0.000 1 79 9 9 THR CB C 69.138 0.006 1 80 9 9 THR CG2 C 21.953 0.000 1 81 10 10 TYR H H 7.041 0.002 1 82 10 10 TYR HA H 3.674 0.003 1 83 10 10 TYR HB2 H 2.815 0.001 2 84 10 10 TYR HB3 H 1.590 0.002 2 85 10 10 TYR HD1 H 6.625 0.003 3 86 10 10 TYR HD2 H 6.625 0.003 3 87 10 10 TYR HE1 H 6.424 0.002 3 88 10 10 TYR HE2 H 6.424 0.002 3 89 10 10 TYR CA C 58.647 0.000 1 90 10 10 TYR CB C 38.930 0.011 1 91 11 11 LYS H H 7.946 0.003 1 92 11 11 LYS HA H 4.316 0.003 1 93 11 11 LYS HB2 H 1.600 0.022 2 94 11 11 LYS HB3 H 1.551 0.012 2 95 11 11 LYS HG2 H 1.328 0.006 2 96 11 11 LYS HG3 H 1.227 0.002 2 97 11 11 LYS HD2 H 1.570 0.005 2 98 11 11 LYS HD3 H 1.570 0.005 2 99 11 11 LYS HE2 H 2.935 0.007 2 100 11 11 LYS HE3 H 2.935 0.007 2 101 11 11 LYS HZ H 7.476 0.002 1 102 11 11 LYS CA C 57.389 0.000 1 103 11 11 LYS CB C 33.246 0.050 1 104 11 11 LYS CG C 24.462 0.000 1 105 11 11 LYS CD C 28.655 0.000 1 106 11 11 LYS CE C 41.839 0.000 1 107 11 11 LYS N N 129.964 0.000 1 108 12 12 GLY H H 8.281 0.005 1 109 12 12 GLY HA2 H 4.124 0.002 2 110 12 12 GLY HA3 H 3.871 0.005 2 111 12 12 GLY CA C 44.267 0.011 1 112 12 12 GLY N N 111.854 0.000 1 113 13 13 PRO HA H 4.399 0.002 1 114 13 13 PRO HB2 H 1.944 0.001 2 115 13 13 PRO HB3 H 1.049 0.003 2 116 13 13 PRO HG2 H 1.945 0.001 2 117 13 13 PRO HG3 H 1.945 0.001 2 118 13 13 PRO HD2 H 3.551 0.001 2 119 13 13 PRO HD3 H 3.551 0.001 2 120 13 13 PRO CA C 62.504 0.000 1 121 13 13 PRO CB C 31.706 0.005 1 122 13 13 PRO CG C 27.656 0.000 1 123 13 13 PRO CD C 49.227 0.000 1 124 14 14 CYS H H 8.221 0.001 1 125 14 14 CYS HA H 4.746 0.009 1 126 14 14 CYS HB2 H 3.020 0.004 2 127 14 14 CYS HB3 H 1.848 0.004 2 128 14 14 CYS CA C 56.390 0.000 1 129 14 14 CYS CB C 33.422 0.047 1 130 15 15 PHE H H 8.659 0.002 1 131 15 15 PHE HA H 5.016 0.002 1 132 15 15 PHE HB2 H 3.365 0.007 2 133 15 15 PHE HB3 H 3.039 0.005 2 134 15 15 PHE HD1 H 7.328 0.001 3 135 15 15 PHE HD2 H 7.328 0.001 3 136 15 15 PHE HE1 H 7.167 0.000 3 137 15 15 PHE HE2 H 7.167 0.000 3 138 15 15 PHE CA C 57.886 0.000 1 139 15 15 PHE CB C 40.958 0.004 1 140 16 16 THR H H 8.050 0.004 1 141 16 16 THR HA H 4.749 0.005 1 142 16 16 THR HB H 4.330 0.005 1 143 16 16 THR HG2 H 1.324 0.001 0 144 16 16 THR CA C 59.446 0.000 1 145 16 16 THR CB C 70.230 0.000 1 146 16 16 THR CG2 C 22.095 0.000 1 147 17 17 THR H H 9.322 0.002 1 148 17 17 THR HA H 4.240 0.004 1 149 17 17 THR HB H 4.243 0.006 1 150 17 17 THR HG2 H 1.436 0.000 0 151 17 17 THR CA C 67.397 0.000 1 152 17 17 THR CB C 69.355 0.000 1 153 17 17 THR CG2 C 21.971 0.000 1 154 17 17 THR N N 127.803 0.000 1 155 18 18 GLY H H 9.210 0.001 1 156 18 18 GLY HA2 H 4.046 0.002 2 157 18 18 GLY HA3 H 3.969 0.004 2 158 18 18 GLY CA C 47.417 0.012 1 159 18 18 GLY N N 109.666 0.000 1 160 19 19 SER H H 7.532 0.004 1 161 19 19 SER HA H 4.575 0.004 1 162 19 19 SER HB2 H 4.231 0.001 2 163 19 19 SER HB3 H 4.231 0.001 2 164 19 19 SER CA C 60.798 0.000 1 165 19 19 SER CB C 62.612 0.000 1 166 19 19 SER N N 115.361 0.000 1 167 20 20 CYS H H 7.300 0.002 1 168 20 20 CYS HA H 4.493 0.003 1 169 20 20 CYS HB2 H 2.927 0.004 2 170 20 20 CYS HB3 H 2.607 0.002 2 171 20 20 CYS CA C 56.850 0.000 1 172 20 20 CYS CB C 36.565 0.041 1 173 21 21 ASP H H 9.031 0.001 1 174 21 21 ASP HA H 4.102 0.004 1 175 21 21 ASP HB2 H 3.048 0.002 2 176 21 21 ASP HB3 H 2.766 0.009 2 177 21 21 ASP CA C 58.875 0.000 1 178 21 21 ASP CB C 41.974 0.000 1 179 21 21 ASP N N 122.393 0.000 1 180 22 22 ASP H H 8.233 0.001 1 181 22 22 ASP HA H 4.319 0.003 1 182 22 22 ASP HB2 H 2.953 0.004 2 183 22 22 ASP HB3 H 2.851 0.006 2 184 22 22 ASP CA C 55.643 0.000 1 185 22 22 ASP CB C 41.363 0.017 1 186 23 23 HIS H H 8.000 0.002 1 187 23 23 HIS HA H 4.183 0.005 1 188 23 23 HIS HB2 H 3.751 0.005 2 189 23 23 HIS HB3 H 3.618 0.002 2 190 23 23 HIS HD2 H 6.833 0.003 1 191 23 23 HIS HE1 H 8.177 0.000 1 192 23 23 HIS CA C 60.819 0.000 1 193 23 23 HIS CB C 30.179 0.026 1 194 24 24 CYS H H 9.386 0.001 1 195 24 24 CYS HA H 3.946 0.003 1 196 24 24 CYS HB2 H 2.659 0.002 2 197 24 24 CYS HB3 H 2.545 0.003 2 198 24 24 CYS CA C 59.458 0.000 1 199 24 24 CYS CB C 37.829 0.025 1 200 24 24 CYS N N 119.353 0.000 1 201 25 25 LYS H H 8.372 0.004 1 202 25 25 LYS HA H 4.280 0.004 1 203 25 25 LYS HB2 H 1.698 0.001 2 204 25 25 LYS HB3 H 1.623 0.007 2 205 25 25 LYS HG2 H 1.338 0.005 2 206 25 25 LYS HG3 H 1.260 0.006 2 207 25 25 LYS HD2 H 1.622 0.007 2 208 25 25 LYS HD3 H 1.622 0.006 2 209 25 25 LYS HE2 H 3.131 0.007 2 210 25 25 LYS HE3 H 3.011 0.001 2 211 25 25 LYS CA C 59.307 0.000 1 212 25 25 LYS CB C 34.191 0.002 1 213 25 25 LYS CG C 25.758 0.017 1 214 25 25 LYS CD C 28.039 0.000 1 215 25 25 LYS CE C 41.650 0.000 1 216 25 25 LYS N N 117.690 0.000 1 217 26 26 ASN H H 8.592 0.001 1 218 26 26 ASN HA H 4.659 0.006 1 219 26 26 ASN HB2 H 2.854 0.004 2 220 26 26 ASN HB3 H 2.729 0.003 2 221 26 26 ASN HD21 H 7.844 0.001 2 222 26 26 ASN HD22 H 7.125 0.000 2 223 26 26 ASN CA C 55.477 0.000 1 224 26 26 ASN CB C 39.077 0.000 1 225 27 27 LYS H H 7.790 0.002 1 226 27 27 LYS HA H 4.397 0.003 1 227 27 27 LYS HB2 H 1.545 0.011 2 228 27 27 LYS HB3 H 1.439 0.013 2 229 27 27 LYS HG2 H 1.339 0.003 2 230 27 27 LYS HG3 H 1.339 0.003 2 231 27 27 LYS HD2 H 1.614 0.008 2 232 27 27 LYS HD3 H 1.457 0.010 2 233 27 27 LYS HE2 H 2.995 0.001 2 234 27 27 LYS HE3 H 2.995 0.001 2 235 27 27 LYS CA C 56.279 0.000 1 236 27 27 LYS CB C 31.276 0.001 1 237 27 27 LYS CG C 24.631 0.000 1 238 27 27 LYS CD C 26.363 0.054 1 239 28 28 GLU H H 6.882 0.001 1 240 28 28 GLU HA H 4.363 0.005 1 241 28 28 GLU HB2 H 2.439 0.005 2 242 28 28 GLU HB3 H 2.217 0.006 2 243 28 28 GLU HG2 H 2.078 0.009 2 244 28 28 GLU HG3 H 2.052 0.012 2 245 28 28 GLU CA C 56.280 0.000 1 246 28 28 GLU CB C 28.828 0.006 1 247 28 28 GLU CG C 35.370 0.000 1 248 29 29 HIS H H 6.451 0.001 1 249 29 29 HIS HA H 4.654 0.004 1 250 29 29 HIS HB2 H 3.507 0.005 2 251 29 29 HIS HB3 H 3.404 0.005 2 252 29 29 HIS HD2 H 7.162 0.001 1 253 29 29 HIS HE1 H 8.567 0.000 1 254 29 29 HIS CA C 55.300 0.000 1 255 29 29 HIS CB C 25.283 0.025 1 256 30 30 LEU H H 8.569 0.005 1 257 30 30 LEU HA H 4.944 0.004 1 258 30 30 LEU HB2 H 1.907 0.001 2 259 30 30 LEU HB3 H 1.391 0.006 2 260 30 30 LEU HG H 1.749 0.003 1 261 30 30 LEU HD1 H 0.975 0.006 0 262 30 30 LEU HD2 H 0.972 0.006 0 263 30 30 LEU CA C 53.252 0.000 1 264 30 30 LEU CB C 40.883 0.026 1 265 30 30 LEU CG C 26.643 0.000 1 266 30 30 LEU CD1 C 22.440 0.000 2 267 30 30 LEU CD2 C 26.401 0.000 2 268 30 30 LEU N N 119.876 0.000 1 269 31 31 ARG H H 8.127 0.002 1 270 31 31 ARG HA H 4.112 0.003 1 271 31 31 ARG HB2 H 1.803 0.004 2 272 31 31 ARG HB3 H 1.687 0.002 2 273 31 31 ARG HG2 H 1.689 0.003 2 274 31 31 ARG HG3 H 1.619 0.000 2 275 31 31 ARG HD2 H 3.251 0.004 2 276 31 31 ARG HD3 H 2.890 0.005 2 277 31 31 ARG HE H 7.243 0.001 1 278 31 31 ARG CA C 59.457 0.000 1 279 31 31 ARG CB C 31.452 0.016 1 280 31 31 ARG CG C 27.254 0.005 1 281 31 31 ARG CD C 43.296 0.055 1 282 31 31 ARG N N 116.703 0.000 1 283 32 32 SER H H 7.554 0.002 1 284 32 32 SER HA H 4.667 0.004 1 285 32 32 SER HB2 H 4.068 0.013 2 286 32 32 SER HB3 H 4.033 0.008 2 287 32 32 SER CA C 57.712 0.000 1 288 32 32 SER CB C 64.143 0.000 1 289 33 33 GLY H H 9.586 0.002 1 290 33 33 GLY HA2 H 5.355 0.002 2 291 33 33 GLY HA3 H 4.069 0.006 2 292 33 33 GLY CA C 46.834 0.062 1 293 33 33 GLY N N 109.498 0.000 1 294 34 34 ARG H H 8.800 0.003 1 295 34 34 ARG HA H 4.775 0.005 1 296 34 34 ARG HB2 H 1.913 0.003 2 297 34 34 ARG HB3 H 1.740 0.001 2 298 34 34 ARG HG2 H 1.671 0.005 2 299 34 34 ARG HG3 H 1.254 0.004 2 300 34 34 ARG HD2 H 2.877 0.000 2 301 34 34 ARG HD3 H 2.877 0.000 2 302 34 34 ARG CA C 54.798 0.000 1 303 34 34 ARG CB C 32.377 0.030 1 304 34 34 ARG N N 115.321 0.000 1 305 35 35 CYS H H 8.111 0.004 1 306 35 35 CYS HA H 5.677 0.004 1 307 35 35 CYS HB2 H 3.036 0.008 2 308 35 35 CYS HB3 H 2.515 0.002 2 309 35 35 CYS CA C 52.049 0.000 1 310 35 35 CYS CB C 36.146 0.027 1 311 35 35 CYS N N 119.868 0.000 1 312 36 36 ARG H H 7.914 0.003 1 313 36 36 ARG HA H 4.687 0.005 1 314 36 36 ARG HB2 H 1.922 0.003 2 315 36 36 ARG HB3 H 1.822 0.003 2 316 36 36 ARG HG2 H 1.292 0.003 2 317 36 36 ARG HG3 H 0.972 0.003 2 318 36 36 ARG CA C 55.711 0.000 1 319 37 37 ASP H H 8.422 0.001 1 320 37 37 ASP HA H 4.108 0.000 1 321 37 37 ASP HB2 H 2.724 0.002 2 322 37 37 ASP HB3 H 2.724 0.002 2 323 37 37 ASP CA C 55.438 0.000 1 324 37 37 ASP CB C 41.005 0.000 1 325 38 38 ASP H H 7.881 0.004 1 326 38 38 ASP HA H 4.338 0.005 1 327 38 38 ASP HB2 H 3.068 0.007 2 328 38 38 ASP HB3 H 2.679 0.003 2 329 38 38 ASP CA C 52.872 0.000 1 330 38 38 ASP CB C 39.892 0.007 1 331 39 39 PHE H H 8.390 0.001 1 332 39 39 PHE HA H 4.198 0.002 1 333 39 39 PHE HB2 H 3.310 0.004 2 334 39 39 PHE HB3 H 3.100 0.006 2 335 39 39 PHE HD1 H 7.171 0.001 3 336 39 39 PHE HD2 H 7.171 0.001 3 337 39 39 PHE HE1 H 7.427 0.000 3 338 39 39 PHE HE2 H 7.427 0.000 3 339 39 39 PHE CA C 59.572 0.000 1 340 39 39 PHE CB C 35.718 0.012 1 341 40 40 ARG H H 8.325 0.006 1 342 40 40 ARG HA H 4.821 0.011 1 343 40 40 ARG HB2 H 1.992 0.004 2 344 40 40 ARG HB3 H 1.474 0.001 2 345 40 40 ARG HG2 H 1.590 0.003 2 346 40 40 ARG HG3 H 1.590 0.003 2 347 40 40 ARG HE H 7.131 0.000 1 348 40 40 ARG CA C 53.556 0.000 1 349 40 40 ARG N N 119.188 0.000 1 350 41 41 CYS H H 8.741 0.002 1 351 41 41 CYS HA H 4.995 0.002 1 352 41 41 CYS HB2 H 1.926 0.004 2 353 41 41 CYS HB3 H 1.673 0.007 2 354 41 41 CYS CA C 54.037 0.000 1 355 41 41 CYS CB C 35.460 0.024 1 356 41 41 CYS N N 119.660 0.000 1 357 42 42 TRP H H 8.919 0.006 1 358 42 42 TRP HA H 4.836 0.008 1 359 42 42 TRP HB2 H 2.915 0.006 2 360 42 42 TRP HB3 H 2.915 0.006 2 361 42 42 TRP HD1 H 6.969 0.001 1 362 42 42 TRP HE3 H 7.303 0.000 1 363 42 42 TRP CA C 56.381 0.000 1 364 42 42 TRP CB C 30.211 0.000 1 365 43 43 CYS H H 9.365 0.004 1 366 43 43 CYS HA H 5.976 0.004 1 367 43 43 CYS HB2 H 3.223 0.004 2 368 43 43 CYS HB3 H 2.942 0.003 2 369 43 43 CYS CA C 51.489 0.000 1 370 43 43 CYS CB C 39.269 0.003 1 371 43 43 CYS N N 120.756 0.000 1 372 44 44 THR H H 9.084 0.002 1 373 44 44 THR HA H 5.219 0.004 1 374 44 44 THR HB H 4.077 0.004 1 375 44 44 THR HG2 H 1.086 0.003 0 376 44 44 THR CA C 62.882 0.000 1 377 44 44 THR CB C 70.993 0.000 1 378 44 44 THR CG2 C 21.416 0.000 1 379 44 44 THR N N 120.339 0.000 1 380 45 45 LYS H H 9.170 0.002 1 381 45 45 LYS HA H 4.999 0.005 1 382 45 45 LYS HB2 H 2.104 0.006 2 383 45 45 LYS HB3 H 1.855 0.006 2 384 45 45 LYS HG2 H 1.611 0.004 2 385 45 45 LYS HG3 H 1.253 0.007 2 386 45 45 LYS HD2 H 1.702 0.004 2 387 45 45 LYS HD3 H 1.702 0.004 2 388 45 45 LYS HE2 H 2.986 0.003 2 389 45 45 LYS HE3 H 2.986 0.003 2 390 45 45 LYS HZ H 7.620 0.002 1 391 45 45 LYS CA C 53.333 0.000 1 392 45 45 LYS CB C 37.740 0.003 1 393 45 45 LYS CG C 23.160 0.035 1 394 45 45 LYS CD C 29.352 0.000 1 395 45 45 LYS N N 123.465 0.000 1 396 46 46 ASN H H 8.922 0.003 1 397 46 46 ASN HA H 5.049 0.004 1 398 46 46 ASN HB2 H 2.935 0.009 2 399 46 46 ASN HB3 H 2.736 0.004 2 400 46 46 ASN HD21 H 7.667 0.001 2 401 46 46 ASN HD22 H 7.049 0.002 2 402 46 46 ASN CA C 54.027 0.000 1 403 46 46 ASN CB C 38.462 0.007 1 404 47 47 CYS H H 8.413 0.004 1 405 47 47 CYS HA H 4.638 0.004 1 406 47 47 CYS HB2 H 3.333 0.003 2 407 47 47 CYS HB3 H 3.196 0.002 2 408 47 47 CYS CA C 56.304 0.000 1 409 47 47 CYS CB C 43.408 0.009 1 410 47 47 CYS N N 125.615 0.000 1 stop_ save_