data_17923 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D solution structure of plant defensin Lc-def ; _BMRB_accession_number 17923 _BMRB_flat_file_name bmr17923.str _Entry_type original _Submission_date 2011-09-07 _Accession_date 2011-09-07 _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 Shenkarev Zakhar . . 2 Mineev Konstantin . . 3 Gizatullina Albina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 266 "13C chemical shifts" 54 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-05 original author . stop_ _Original_release_date 2012-09-05 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of defensin Lc-def from germinated lentil (Lens Culinaris) seeds' _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 Shenkarev Zakhar . . 2 Mineev Konstantin . . 3 Gizatullina Albina . . 4 Finkina Ekaterina . . 5 Arseniev Alexander . . 6 Ovchinnikova Tatyana . . stop_ _Journal_abbreviation Biochemistry _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 'defensin Lc-def from germinated lentil seeds' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'defensin Lc-def from germinated lentil seeds' $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 5460.254 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; KTCENLSDSFKGPCIPDGNC NKHCKEKEHLLSGRCRDDFR CWCTRNC ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 THR 3 CYS 4 GLU 5 ASN 6 LEU 7 SER 8 ASP 9 SER 10 PHE 11 LYS 12 GLY 13 PRO 14 CYS 15 ILE 16 PRO 17 ASP 18 GLY 19 ASN 20 CYS 21 ASN 22 LYS 23 HIS 24 CYS 25 LYS 26 GLU 27 LYS 28 GLU 29 HIS 30 LEU 31 LEU 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 ARG 46 ASN 47 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LJ7 "3d Solution Structure Of Plant Defensin Lc-def" 100.00 47 100.00 100.00 1.48e-24 GB ABP04037 "defensin precursor [Lens culinaris subsp. culinaris]" 100.00 74 100.00 100.00 3.93e-26 SP B3F051 "RecName: Full=Defensin Lc-def; Flags: Precursor" 100.00 74 100.00 100.00 3.93e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity lentil 3864 Eukaryota Viridiplantae Lens culinaris 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 . pGEM-T 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 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe 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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 5.0 . pH pressure 1 . atm temperature 303 . 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 water H 1 protons ppm 4.75 na direct . . . 1 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-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' '3D HNHA' '3D HNHB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'defensin Lc-def from germinated lentil seeds' _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 4.193 0.000 1 2 1 1 LYS HB2 H 2.007 0.000 1 3 1 1 LYS HB3 H 1.982 0.000 1 4 1 1 LYS HG2 H 1.740 0.000 2 5 1 1 LYS HG3 H 1.524 0.000 2 6 1 1 LYS HD2 H 1.218 0.000 1 7 1 1 LYS HD3 H 1.218 0.000 1 8 1 1 LYS HE2 H 3.038 0.000 1 9 1 1 LYS HE3 H 3.038 0.000 1 10 1 1 LYS CA C 55.556 0.000 1 11 1 1 LYS CG C 23.456 0.000 1 12 2 2 THR H H 8.418 0.000 1 13 2 2 THR HA H 5.352 0.000 1 14 2 2 THR HB H 4.099 0.000 1 15 2 2 THR HG2 H 1.060 0.000 1 16 2 2 THR CA C 57.791 0.000 1 17 2 2 THR CG2 C 18.534 0.000 1 18 2 2 THR N N 113.355 0.000 1 19 3 3 CYS H H 9.073 0.000 1 20 3 3 CYS HA H 5.112 0.000 1 21 3 3 CYS HB2 H 2.949 0.000 1 22 3 3 CYS HB3 H 2.763 0.000 1 23 3 3 CYS N N 118.562 0.000 1 24 4 4 GLU H H 8.706 0.000 1 25 4 4 GLU HA H 5.558 0.000 1 26 4 4 GLU HB2 H 2.083 0.000 1 27 4 4 GLU HB3 H 1.826 0.000 1 28 4 4 GLU HG2 H 2.301 0.000 1 29 4 4 GLU HG3 H 2.230 0.000 1 30 4 4 GLU CA C 52.152 0.000 1 31 4 4 GLU CB C 30.027 0.000 1 32 4 4 GLU CG C 34.993 0.000 1 33 4 4 GLU N N 122.831 0.000 1 34 5 5 ASN H H 8.981 0.000 1 35 5 5 ASN HA H 5.274 0.000 1 36 5 5 ASN HB2 H 2.749 0.000 1 37 5 5 ASN HB3 H 2.508 0.000 1 38 5 5 ASN HD21 H 7.682 0.000 2 39 5 5 ASN HD22 H 6.883 0.000 2 40 5 5 ASN CB C 40.835 0.000 1 41 5 5 ASN N N 121.646 0.000 1 42 5 5 ASN ND2 N 111.809 0.000 1 43 6 6 LEU H H 8.113 0.000 1 44 6 6 LEU HA H 3.065 0.000 1 45 6 6 LEU HB2 H 0.968 0.000 1 46 6 6 LEU HB3 H 0.747 0.000 1 47 6 6 LEU HG H 0.269 0.000 1 48 6 6 LEU HD1 H 0.472 0.000 1 49 6 6 LEU HD2 H 0.103 0.000 1 50 6 6 LEU CA C 53.166 0.000 1 51 6 6 LEU CB C 39.413 0.000 1 52 6 6 LEU CG C 23.653 0.000 1 53 6 6 LEU CD1 C 22.106 0.000 1 54 6 6 LEU CD2 C 21.572 0.000 1 55 6 6 LEU N N 125.467 0.000 1 56 7 7 SER H H 8.526 0.000 1 57 7 7 SER HA H 4.534 0.000 1 58 7 7 SER HB2 H 4.088 0.000 1 59 7 7 SER HB3 H 3.545 0.000 1 60 7 7 SER CB C 60.583 0.000 1 61 7 7 SER N N 117.180 0.000 1 62 8 8 ASP H H 9.282 0.000 1 63 8 8 ASP HA H 4.540 0.000 1 64 8 8 ASP HB2 H 2.643 0.000 1 65 8 8 ASP HB3 H 2.624 0.000 1 66 8 8 ASP CB C 39.152 0.000 1 67 8 8 ASP N N 129.392 0.000 1 68 9 9 SER H H 8.121 0.000 1 69 9 9 SER HA H 4.544 0.000 1 70 9 9 SER HB2 H 4.092 0.000 1 71 9 9 SER HB3 H 3.796 0.000 1 72 9 9 SER CA C 55.203 0.000 1 73 9 9 SER CB C 61.681 0.000 1 74 9 9 SER N N 109.999 0.000 1 75 10 10 PHE H H 7.824 0.000 1 76 10 10 PHE HA H 3.554 0.000 1 77 10 10 PHE HB2 H 2.823 0.000 1 78 10 10 PHE HB3 H 2.238 0.000 1 79 10 10 PHE HD1 H 6.804 0.000 1 80 10 10 PHE HD2 H 6.804 0.000 1 81 10 10 PHE HE1 H 6.963 0.000 1 82 10 10 PHE HE2 H 6.963 0.000 1 83 10 10 PHE HZ H 7.454 0.000 1 84 10 10 PHE N N 126.667 0.000 1 85 11 11 LYS H H 7.741 0.000 1 86 11 11 LYS HA H 4.433 0.000 1 87 11 11 LYS HB2 H 1.644 0.000 1 88 11 11 LYS HB3 H 1.499 0.000 1 89 11 11 LYS HG2 H 1.354 0.000 2 90 11 11 LYS HG3 H 1.275 0.000 2 91 11 11 LYS HD2 H 1.524 0.000 1 92 11 11 LYS HD3 H 1.524 0.000 1 93 11 11 LYS HE2 H 2.971 0.000 1 94 11 11 LYS HE3 H 2.971 0.000 1 95 11 11 LYS CB C 31.302 0.000 1 96 11 11 LYS CG C 21.705 0.000 1 97 11 11 LYS N N 128.222 0.000 1 98 12 12 GLY H H 8.159 0.000 1 99 12 12 GLY HA2 H 4.094 0.000 2 100 12 12 GLY HA3 H 3.905 0.000 2 101 12 12 GLY CA C 41.602 0.000 1 102 12 12 GLY N N 110.225 0.000 1 103 13 13 PRO HB2 H 2.324 0.000 1 104 13 13 PRO HB3 H 2.108 0.000 1 105 13 13 PRO HG2 H 2.031 0.000 1 106 13 13 PRO HG3 H 1.897 0.000 1 107 13 13 PRO HD2 H 3.634 0.000 1 108 13 13 PRO HD3 H 3.589 0.000 1 109 13 13 PRO CD C 46.609 0.000 1 110 15 15 ILE HA H 4.847 0.000 1 111 15 15 ILE HB H 2.108 0.000 1 112 15 15 ILE HG12 H 1.226 0.000 2 113 15 15 ILE HG13 H 1.313 0.000 2 114 15 15 ILE HG2 H 0.998 0.000 1 115 15 15 ILE HD1 H 0.911 0.000 1 116 15 15 ILE CG2 C 15.330 0.000 1 117 15 15 ILE CD1 C 10.772 0.000 1 118 16 16 PRO HB2 H 2.391 0.000 2 119 16 16 PRO HB3 H 2.391 0.000 2 120 16 16 PRO HG2 H 2.062 0.000 2 121 16 16 PRO HG3 H 1.974 0.000 2 122 16 16 PRO HD2 H 3.777 0.000 1 123 16 16 PRO HD3 H 3.701 0.000 1 124 16 16 PRO CD C 48.286 0.000 1 125 18 18 GLY H H 8.473 0.000 1 126 18 18 GLY HA2 H 4.309 0.000 2 127 18 18 GLY HA3 H 4.015 0.000 2 128 18 18 GLY N N 107.851 0.000 1 129 19 19 ASN H H 9.383 0.000 1 130 19 19 ASN HA H 4.754 0.000 1 131 19 19 ASN HB2 H 3.087 0.000 2 132 19 19 ASN HB3 H 2.535 0.000 2 133 19 19 ASN N N 124.997 0.000 1 134 20 20 CYS H H 8.091 0.000 1 135 20 20 CYS HA H 4.298 0.000 1 136 20 20 CYS HB2 H 2.789 0.000 2 137 20 20 CYS HB3 H 2.626 0.000 2 138 21 21 ASN H H 8.402 0.000 1 139 21 21 ASN HA H 4.738 0.000 1 140 21 21 ASN HB2 H 3.100 0.000 1 141 21 21 ASN HB3 H 2.794 0.000 1 142 21 21 ASN HD21 H 6.750 0.000 1 143 21 21 ASN HD22 H 7.717 0.000 1 144 21 21 ASN N N 119.386 0.000 1 145 21 21 ASN ND2 N 113.321 0.000 1 146 22 22 LYS H H 7.701 0.000 1 147 22 22 LYS HA H 3.993 0.000 1 148 22 22 LYS HB2 H 1.990 0.000 1 149 22 22 LYS HB3 H 1.946 0.000 1 150 22 22 LYS HG2 H 1.861 0.000 2 151 22 22 LYS HG3 H 1.152 0.000 2 152 22 22 LYS HE2 H 3.527 0.000 1 153 22 22 LYS HE3 H 3.527 0.000 1 154 22 22 LYS N N 116.550 0.000 1 155 23 23 HIS H H 8.658 0.000 1 156 23 23 HIS HA H 4.122 0.000 1 157 23 23 HIS HB2 H 3.666 0.000 1 158 23 23 HIS HB3 H 3.465 0.000 1 159 23 23 HIS HD2 H 7.005 0.000 1 160 23 23 HIS N N 119.716 0.000 1 161 24 24 CYS H H 9.086 0.000 1 162 24 24 CYS HA H 4.100 0.000 1 163 24 24 CYS HB2 H 2.660 0.000 1 164 24 24 CYS HB3 H 2.568 0.000 1 165 24 24 CYS N N 118.005 0.000 1 166 25 25 LYS H H 7.943 0.000 1 167 25 25 LYS HA H 4.275 0.000 1 168 25 25 LYS HB2 H 1.847 0.000 1 169 25 25 LYS HB3 H 1.670 0.000 1 170 25 25 LYS HG2 H 1.248 0.000 1 171 25 25 LYS HG3 H 1.518 0.000 1 172 25 25 LYS HD2 H 1.590 0.000 1 173 25 25 LYS HE2 H 3.072 0.000 1 174 25 25 LYS HE3 H 3.072 0.000 1 175 25 25 LYS CB C 31.118 0.000 1 176 25 25 LYS CG C 22.248 0.000 1 177 25 25 LYS CD C 25.863 0.000 1 178 25 25 LYS N N 116.560 0.000 1 179 26 26 GLU H H 8.958 0.000 1 180 26 26 GLU HA H 4.120 0.000 1 181 26 26 GLU HB2 H 2.065 0.000 1 182 26 26 GLU HB3 H 2.024 0.000 1 183 26 26 GLU HG2 H 2.254 0.000 1 184 26 26 GLU HG3 H 2.490 0.000 1 185 26 26 GLU CB C 27.742 0.000 1 186 26 26 GLU CG C 34.031 0.000 1 187 26 26 GLU N N 116.549 0.000 1 188 27 27 LYS H H 7.892 0.000 1 189 27 27 LYS HA H 4.325 0.000 1 190 27 27 LYS HB2 H 1.296 0.000 1 191 27 27 LYS HB3 H 1.513 0.000 1 192 27 27 LYS HG2 H 1.441 0.000 1 193 27 27 LYS HG3 H 1.395 0.000 1 194 27 27 LYS HD2 H 1.593 0.000 1 195 27 27 LYS HD3 H 1.593 0.000 1 196 27 27 LYS HE2 H 3.000 0.000 1 197 27 27 LYS HE3 H 3.000 0.000 1 198 27 27 LYS CB C 31.177 0.000 1 199 27 27 LYS CG C 22.094 0.000 1 200 27 27 LYS CD C 25.635 0.000 1 201 28 28 GLU H H 6.973 0.000 1 202 28 28 GLU HA H 4.317 0.000 1 203 28 28 GLU HB2 H 2.281 0.000 1 204 28 28 GLU HB3 H 2.306 0.000 1 205 28 28 GLU HG2 H 2.060 0.000 1 206 28 28 GLU HG3 H 2.060 0.000 1 207 28 28 GLU N N 113.759 0.000 1 208 29 29 HIS H H 6.517 0.000 1 209 29 29 HIS HA H 4.635 0.000 1 210 29 29 HIS HB2 H 3.561 0.000 1 211 29 29 HIS HB3 H 3.427 0.000 1 212 29 29 HIS CB C 33.155 0.000 1 213 29 29 HIS N N 110.945 0.000 1 214 30 30 LEU H H 8.629 0.000 1 215 30 30 LEU HA H 4.955 0.000 1 216 30 30 LEU HB2 H 1.955 0.000 1 217 30 30 LEU HB3 H 1.459 0.000 1 218 30 30 LEU HG H 1.771 0.000 1 219 30 30 LEU HD1 H 0.962 0.000 1 220 30 30 LEU HD2 H 0.963 0.000 1 221 30 30 LEU CB C 37.672 0.000 1 222 30 30 LEU CG C 23.537 0.000 1 223 30 30 LEU N N 119.915 0.000 1 224 31 31 LEU H H 8.197 0.000 1 225 31 31 LEU HA H 4.194 0.000 1 226 31 31 LEU HB2 H 1.640 0.000 1 227 31 31 LEU HB3 H 1.455 0.000 1 228 31 31 LEU HG H 1.727 0.000 1 229 31 31 LEU HD1 H 0.801 0.000 1 230 31 31 LEU HD2 H 0.885 0.000 1 231 31 31 LEU CB C 40.311 0.000 1 232 31 31 LEU CG C 24.352 0.000 1 233 31 31 LEU CD1 C 22.911 0.000 1 234 31 31 LEU CD2 C 19.897 0.000 1 235 31 31 LEU N N 116.117 0.000 1 236 32 32 SER H H 7.539 0.000 1 237 32 32 SER HA H 4.563 0.000 1 238 32 32 SER HB2 H 4.143 0.000 1 239 32 32 SER HB3 H 4.017 0.000 1 240 32 32 SER HG H 5.010 0.000 1 241 32 32 SER CB C 60.912 0.000 1 242 32 32 SER N N 105.655 0.000 1 243 33 33 GLY H H 9.233 0.000 1 244 33 33 GLY HA2 H 5.327 0.000 2 245 33 33 GLY HA3 H 4.128 0.000 2 246 33 33 GLY N N 108.435 0.000 1 247 34 34 ARG H H 8.861 0.000 1 248 34 34 ARG HA H 4.673 0.000 1 249 34 34 ARG HB2 H 1.941 0.000 1 250 34 34 ARG HB3 H 1.729 0.000 1 251 34 34 ARG HG2 H 1.649 0.000 1 252 34 34 ARG HG3 H 1.268 0.000 1 253 34 34 ARG HD2 H 2.858 0.000 1 254 34 34 ARG HD3 H 2.858 0.000 1 255 34 34 ARG HE H 8.819 0.000 1 256 34 34 ARG CB C 29.954 0.000 1 257 34 34 ARG CG C 25.479 0.000 1 258 34 34 ARG N N 116.286 0.000 1 259 34 34 ARG NE N 86.947 0.000 1 260 35 35 CYS H H 8.731 0.000 1 261 35 35 CYS HA H 5.635 0.000 1 262 35 35 CYS HB2 H 2.978 0.000 1 263 35 35 CYS HB3 H 2.615 0.000 1 264 35 35 CYS N N 120.945 0.000 1 265 36 36 ARG H H 7.902 0.000 1 266 36 36 ARG HA H 4.241 0.000 1 267 36 36 ARG HB2 H 1.878 0.000 2 268 36 36 ARG HB3 H 1.806 0.000 2 269 36 36 ARG HG2 H 1.651 0.000 1 270 36 36 ARG HG3 H 1.651 0.000 1 271 36 36 ARG HD2 H 3.217 0.000 1 272 36 36 ARG HD3 H 3.217 0.000 1 273 36 36 ARG HE H 7.254 0.000 1 274 36 36 ARG N N 121.634 0.000 1 275 36 36 ARG NE N 84.718 0.000 1 276 37 37 ASP H H 8.274 0.000 1 277 37 37 ASP HA H 4.094 0.000 1 278 37 37 ASP HB2 H 2.648 0.000 1 279 37 37 ASP HB3 H 2.648 0.000 1 280 37 37 ASP N N 120.202 0.000 1 281 38 38 ASP H H 7.964 0.000 1 282 38 38 ASP HA H 4.348 0.000 1 283 38 38 ASP HB2 H 3.059 0.000 1 284 38 38 ASP HB3 H 2.653 0.000 1 285 38 38 ASP N N 116.558 0.000 1 286 39 39 PHE H H 8.379 0.000 1 287 39 39 PHE HA H 4.207 0.000 1 288 39 39 PHE HB2 H 3.537 0.000 1 289 39 39 PHE HB3 H 3.393 0.000 1 290 39 39 PHE HD1 H 7.331 0.000 1 291 39 39 PHE HD2 H 7.331 0.000 1 292 39 39 PHE HE1 H 7.414 0.000 1 293 39 39 PHE HE2 H 7.414 0.000 1 294 39 39 PHE CB C 33.167 0.000 1 295 39 39 PHE N N 113.098 0.000 1 296 40 40 ARG HA H 4.851 0.000 1 297 40 40 ARG HB2 H 2.029 0.000 1 298 40 40 ARG HB3 H 2.029 0.000 1 299 40 40 ARG HG2 H 1.671 0.000 2 300 40 40 ARG HG3 H 1.546 0.000 2 301 40 40 ARG HD2 H 3.288 0.000 2 302 40 40 ARG HD3 H 3.146 0.000 2 303 40 40 ARG HE H 7.233 0.000 1 304 40 40 ARG CB C 28.752 0.000 1 305 40 40 ARG CD C 39.650 0.000 1 306 40 40 ARG NE N 84.226 0.000 1 307 41 41 CYS H H 8.886 0.000 1 308 41 41 CYS HA H 4.932 0.000 1 309 41 41 CYS HB2 H 2.150 0.000 1 310 41 41 CYS HB3 H 1.722 0.000 1 311 41 41 CYS N N 119.460 0.000 1 312 42 42 TRP H H 9.030 0.000 1 313 42 42 TRP HA H 4.820 0.000 1 314 42 42 TRP HB2 H 2.930 0.000 1 315 42 42 TRP HB3 H 2.877 0.000 1 316 42 42 TRP HD1 H 7.424 0.000 1 317 42 42 TRP HE1 H 11.838 0.000 1 318 42 42 TRP HE3 H 6.965 0.000 1 319 42 42 TRP HZ2 H 7.509 0.000 1 320 42 42 TRP HZ3 H 7.139 0.000 1 321 42 42 TRP HH2 H 7.203 0.000 1 322 42 42 TRP CB C 27.232 0.000 1 323 42 42 TRP N N 130.061 0.000 1 324 43 43 CYS H H 9.171 0.000 1 325 43 43 CYS HA H 5.959 0.000 1 326 43 43 CYS HB2 H 3.258 0.000 1 327 43 43 CYS HB3 H 2.948 0.000 1 328 43 43 CYS CA C 49.049 0.000 1 329 43 43 CYS N N 120.326 0.000 1 330 44 44 THR H H 9.043 0.000 1 331 44 44 THR HA H 5.262 0.000 1 332 44 44 THR HB H 4.068 0.000 1 333 44 44 THR HG2 H 1.139 0.000 1 334 44 44 THR CA C 60.314 0.000 1 335 44 44 THR CG2 C 18.601 0.000 1 336 44 44 THR N N 121.073 0.000 1 337 45 45 ARG H H 9.265 0.000 1 338 45 45 ARG HA H 5.116 0.000 1 339 45 45 ARG HB2 H 2.202 0.000 1 340 45 45 ARG HB3 H 1.837 0.000 1 341 45 45 ARG HG2 H 1.827 0.000 1 342 45 45 ARG HG3 H 1.399 0.000 1 343 45 45 ARG HD2 H 3.239 0.000 1 344 45 45 ARG HD3 H 3.239 0.000 1 345 45 45 ARG HE H 7.203 0.000 1 346 45 45 ARG CB C 33.483 0.000 1 347 45 45 ARG CG C 22.833 0.000 1 348 45 45 ARG CD C 40.767 0.000 1 349 45 45 ARG N N 122.974 0.000 1 350 45 45 ARG NE N 84.880 0.000 1 351 46 46 ASN H H 8.995 0.000 1 352 46 46 ASN HA H 5.095 0.000 1 353 46 46 ASN HB2 H 2.903 0.000 1 354 46 46 ASN HB3 H 2.710 0.000 1 355 46 46 ASN HD21 H 7.601 0.000 2 356 46 46 ASN HD22 H 6.998 0.000 2 357 46 46 ASN CB C 36.360 0.000 1 358 46 46 ASN N N 120.309 0.000 1 359 46 46 ASN ND2 N 113.236 0.000 1 360 47 47 CYS H H 8.422 0.000 1 361 47 47 CYS HA H 4.676 0.000 1 362 47 47 CYS HB2 H 3.342 0.000 1 363 47 47 CYS HB3 H 3.234 0.000 1 364 47 47 CYS CB C 40.698 0.000 1 365 47 47 CYS N N 125.059 0.000 1 stop_ save_