data_18345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the anti-fungal defensin DEF4 (MTR_8g070770) from Medicago truncatula (barrel clover) ; _BMRB_accession_number 18345 _BMRB_flat_file_name bmr18345.str _Entry_type original _Submission_date 2012-03-21 _Accession_date 2012-03-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The first 29 natural residues in the native sequence were removed.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Smith Thomas J. . 3 Shah Dilip M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 238 "13C chemical shifts" 22 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-30 original author . stop_ _Original_release_date 2012-04-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure-function analysis of the plant defensin DEF4 from Medicago truncatula (barrel clover)' _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 Smith Thomas J. . 2 Buchko Garry W. . 3 Shah Dilip M. . stop_ _Journal_abbreviation 'Not known' _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 'anti-fungal defensin DEF4 (MTR_8g070770)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'anti-fungal defensin DEF4 (MTR_8g070770)' $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 5355.107 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; RTCESQSHKFKGPCASDHNC ASVCQTERFSGGRCRGFRRR CFCTTHC ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 THR 3 CYS 4 GLU 5 SER 6 GLN 7 SER 8 HIS 9 LYS 10 PHE 11 LYS 12 GLY 13 PRO 14 CYS 15 ALA 16 SER 17 ASP 18 HIS 19 ASN 20 CYS 21 ALA 22 SER 23 VAL 24 CYS 25 GLN 26 THR 27 GLU 28 ARG 29 PHE 30 SER 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 2015-09-16 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 2LR3 "Solution Structure Of The Anti-fungal Defensin Def4 (mtr_8g070770) From Medicago Truncatula (barrel Clover)" 100.00 47 100.00 100.00 2.18e-23 GB AET03453 "Defensin MtDef4.2 [Medicago truncatula]" 100.00 76 97.87 97.87 6.44e-24 GB AFK35827 "unknown [Medicago truncatula]" 100.00 76 97.87 97.87 6.44e-24 REF XP_003628977 "Defensin MtDef4.2 [Medicago truncatula]" 100.00 76 97.87 97.87 6.44e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'barrel medic' 3880 Eukaryota Viridiplantae Medicago truncatula A17 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' . Pichia pastoris . pPIC9 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 '[U-99% 15N]' TRIS 0.01 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '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 1 mM 'natural abundance' TRIS 0.01 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 15N]' TRIS 0.01 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 750 _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_3 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_3 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_deuterium_exchange_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _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' 0.01 0.002 M pH 4.4 0.2 pH pressure 1 . atm temperature 293 0.5 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-13C HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'anti-fungal defensin DEF4 (MTR_8g070770)' _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 2 2 THR H H 8.842 0.02 1 2 2 2 THR HA H 4.847 0.005 1 3 2 2 THR HB H 4.043 0.005 1 4 2 2 THR HG2 H 1.149 0.005 1 5 2 2 THR N N 118.7 0.2 1 6 3 3 CYS H H 8.950 0.005 1 7 3 3 CYS HA H 4.965 0.005 1 8 3 3 CYS HB2 H 3.062 0.005 2 9 3 3 CYS HB3 H 2.817 0.005 2 10 3 3 CYS CB C 41.7 0.2 1 11 3 3 CYS N N 125.4 0.2 1 12 4 4 GLU H H 8.550 0.02 1 13 4 4 GLU HA H 5.570 0.005 1 14 4 4 GLU HB2 H 1.905 0.005 2 15 4 4 GLU HB3 H 1.785 0.005 2 16 4 4 GLU HG2 H 2.071 0.005 2 17 4 4 GLU HG3 H 2.059 0.005 2 18 4 4 GLU CG C 36.1 0.2 1 19 4 4 GLU N N 120.2 0.2 1 20 5 5 SER H H 8.748 0.005 1 21 5 5 SER HA H 4.660 0.005 1 22 5 5 SER HB2 H 3.574 0.005 2 23 5 5 SER HB3 H 3.505 0.005 2 24 5 5 SER N N 116.0 0.2 1 25 6 6 GLN H H 8.993 0.005 1 26 6 6 GLN HA H 3.358 0.005 1 27 6 6 GLN HB2 H 1.579 0.005 2 28 6 6 GLN HB3 H 1.514 0.005 2 29 6 6 GLN HG2 H 2.200 0.005 2 30 6 6 GLN HG3 H 2.200 0.005 2 31 6 6 GLN HE21 H 7.349 0.005 2 32 6 6 GLN HE22 H 6.848 0.005 2 33 6 6 GLN N N 127.2 0.2 1 34 6 6 GLN NE2 N 110.5 0.2 1 35 7 7 SER H H 8.165 0.005 1 36 7 7 SER HA H 4.291 0.005 1 37 7 7 SER HB2 H 4.048 0.005 2 38 7 7 SER HB3 H 3.396 0.005 2 39 7 7 SER N N 119.4 0.2 1 40 8 8 HIS H H 10.50 0.005 1 41 8 8 HIS HA H 4.808 0.005 1 42 8 8 HIS HB2 H 3.246 0.005 2 43 8 8 HIS HB3 H 3.394 0.005 2 44 8 8 HIS CB C 29.1 0.2 1 45 8 8 HIS N N 128.4 0.2 1 46 9 9 LYS H H 8.401 0.005 1 47 9 9 LYS HA H 4.284 0.005 1 48 9 9 LYS HB2 H 1.694 0.005 2 49 9 9 LYS HB3 H 1.634 0.005 2 50 9 9 LYS HG2 H 1.327 0.005 2 51 9 9 LYS HG3 H 1.327 0.005 2 52 9 9 LYS HD2 H 1.435 0.005 2 53 9 9 LYS HD3 H 1.435 0.005 2 54 9 9 LYS N N 119.1 0.2 1 55 10 10 PHE H H 8.324 0.005 1 56 10 10 PHE HA H 3.964 0.005 1 57 10 10 PHE HB2 H 3.016 0.005 2 58 10 10 PHE HB3 H 2.937 0.005 2 59 10 10 PHE HD1 H 7.100 0.005 3 60 10 10 PHE HD2 H 7.100 0.005 3 61 10 10 PHE HE1 H 7.018 0.005 3 62 10 10 PHE HE2 H 7.018 0.005 3 63 10 10 PHE HZ H 7.600 0.005 1 64 10 10 PHE CB C 39.0 0.2 1 65 10 10 PHE N N 121.7 0.2 1 66 11 11 LYS H H 7.905 0.005 1 67 11 11 LYS HA H 4.632 0.005 1 68 11 11 LYS HB2 H 1.673 0.005 2 69 11 11 LYS HB3 H 1.569 0.005 2 70 11 11 LYS HG2 H 1.318 0.005 2 71 11 11 LYS HG3 H 1.318 0.005 2 72 11 11 LYS CB C 35.1 0.2 1 73 11 11 LYS N N 129.0 0.2 1 74 12 12 GLY H H 8.425 0.005 1 75 12 12 GLY HA2 H 4.214 0.005 2 76 12 12 GLY HA3 H 3.884 0.005 2 77 12 12 GLY N N 110.0 0.2 1 78 13 13 PRO HA H 4.530 0.005 1 79 13 13 PRO HB2 H 2.271 0.005 2 80 13 13 PRO HB3 H 1.827 0.005 2 81 13 13 PRO HG2 H 2.159 0.005 2 82 13 13 PRO HG3 H 2.051 0.005 2 83 13 13 PRO HD2 H 3.677 0.005 2 84 13 13 PRO HD3 H 3.615 0.005 2 85 13 13 PRO CB C 31.9 0.2 1 86 14 14 CYS H H 8.626 0.005 1 87 14 14 CYS HA H 4.728 0.005 1 88 14 14 CYS HB2 H 2.878 0.005 2 89 14 14 CYS HB3 H 1.821 0.005 2 90 14 14 CYS CB C 33.1 0.2 1 91 14 14 CYS N N 125.2 0.02 1 92 15 15 ALA H H 8.735 0.005 1 93 15 15 ALA HA H 4.586 0.005 1 94 15 15 ALA HB H 1.450 0.005 1 95 15 15 ALA N N 130.1 0.2 1 96 16 16 SER H H 7.673 0.005 1 97 16 16 SER HA H 4.812 0.005 1 98 16 16 SER HB2 H 4.023 0.005 2 99 16 16 SER HB3 H 3.901 0.005 2 100 16 16 SER N N 112.4 0.2 1 101 17 17 ASP H H 9.211 0.005 1 102 17 17 ASP HA H 4.340 0.005 1 103 17 17 ASP HB2 H 2.902 0.005 2 104 17 17 ASP HB3 H 2.685 0.005 2 105 17 17 ASP CB C 40.2 0.2 1 106 17 17 ASP N N 130.8 0.2 1 107 18 18 HIS H H 8.714 0.005 1 108 18 18 HIS HA H 4.431 0.005 1 109 18 18 HIS HB2 H 3.351 0.005 2 110 18 18 HIS HB3 H 3.142 0.005 2 111 18 18 HIS CB C 28.1 0.2 1 112 18 18 HIS N N 117.1 0.2 1 113 19 19 ASN H H 8.001 0.005 1 114 19 19 ASN HA H 4.590 0.005 1 115 19 19 ASN HB2 H 3.178 0.005 2 116 19 19 ASN HB3 H 3.096 0.005 2 117 19 19 ASN HD21 H 7.741 0.005 2 118 19 19 ASN HD22 H 7.193 0.005 2 119 19 19 ASN CB C 38.2 0.2 1 120 19 19 ASN N N 119.3 0.2 1 121 19 19 ASN ND2 N 111.1 0.2 1 122 20 20 CYS H H 7.646 0.005 1 123 20 20 CYS HA H 4.511 0.005 1 124 20 20 CYS HB2 H 2.869 0.005 2 125 20 20 CYS HB3 H 2.495 0.005 2 126 20 20 CYS CB C 35.4 0.2 1 127 20 20 CYS N N 117.5 0.2 1 128 21 21 ALA H H 8.851 0.005 1 129 21 21 ALA HA H 3.577 0.005 1 130 21 21 ALA HB H 1.587 0.005 1 131 21 21 ALA N N 121.7 0.2 1 132 22 22 SER H H 8.040 0.005 1 133 22 22 SER HA H 4.212 0.005 1 134 22 22 SER HB2 H 3.999 0.005 2 135 22 22 SER HB3 H 3.975 0.005 2 136 22 22 SER N N 112.2 0.2 1 137 23 23 VAL H H 7.940 0.005 1 138 23 23 VAL HA H 3.842 0.005 1 139 23 23 VAL HB H 2.446 0.005 1 140 23 23 VAL HG1 H 1.225 0.005 2 141 23 23 VAL HG2 H 1.052 0.005 2 142 23 23 VAL CB C 32.0 0.2 1 143 23 23 VAL N N 123.4 0.2 1 144 24 24 CYS H H 9.188 0.005 1 145 24 24 CYS HA H 4.714 0.005 1 146 24 24 CYS HB2 H 2.910 0.005 2 147 24 24 CYS HB3 H 2.746 0.005 2 148 24 24 CYS CB C 38.4 0.2 1 149 24 24 CYS N N 121.4 0.2 1 150 25 25 GLN H H 8.414 0.005 1 151 25 25 GLN HB2 H 2.600 0.005 2 152 25 25 GLN HB3 H 2.600 0.005 2 153 25 25 GLN HG2 H 2.448 0.005 2 154 25 25 GLN HG3 H 2.196 0.005 2 155 25 25 GLN HE21 H 7.164 0.005 2 156 25 25 GLN HE22 H 6.824 0.005 2 157 25 25 GLN CB C 31.1 0.2 1 158 25 25 GLN CG C 38.5 0.2 1 159 25 25 GLN N N 120.5 0.2 1 160 25 25 GLN NE2 N 108.9 0.2 1 161 26 26 THR H H 8.084 0.005 1 162 26 26 THR HA H 4.527 0.005 1 163 26 26 THR HB H 4.527 0.005 1 164 26 26 THR HG2 H 1.492 0.005 1 165 26 26 THR N N 114.5 0.2 1 166 27 27 GLU H H 7.705 0.005 1 167 27 27 GLU HA H 4.441 0.005 1 168 27 27 GLU HB2 H 2.623 0.005 2 169 27 27 GLU HB3 H 2.217 0.005 2 170 27 27 GLU HG2 H 2.623 0.005 2 171 27 27 GLU HG3 H 2.524 0.005 2 172 27 27 GLU N N 122.1 0.2 1 173 28 28 ARG H H 7.817 0.005 1 174 28 28 ARG HA H 3.923 0.005 1 175 28 28 ARG HB2 H 2.089 0.005 2 176 28 28 ARG HB3 H 1.979 0.005 2 177 28 28 ARG HG2 H 1.518 0.005 2 178 28 28 ARG HG3 H 1.518 0.005 2 179 28 28 ARG HD2 H 3.183 0.005 2 180 28 28 ARG HD3 H 3.183 0.005 2 181 28 28 ARG N N 109.5 0.2 1 182 29 29 PHE H H 7.945 0.005 1 183 29 29 PHE HA H 4.986 0.005 1 184 29 29 PHE HB2 H 3.806 0.005 2 185 29 29 PHE HB3 H 2.725 0.005 2 186 29 29 PHE HD1 H 7.335 0.005 3 187 29 29 PHE HD2 H 7.335 0.005 3 188 29 29 PHE N N 117.7 0.2 1 189 30 30 SER H H 8.660 0.005 1 190 30 30 SER HA H 4.590 0.005 1 191 30 30 SER HB2 H 4.063 0.005 2 192 30 30 SER HB3 H 3.985 0.005 2 193 30 30 SER N N 113.1 0.2 1 194 31 31 GLY H H 7.746 0.005 1 195 31 31 GLY HA2 H 4.210 0.005 2 196 31 31 GLY HA3 H 4.020 0.005 2 197 31 31 GLY N N 107.5 0.2 1 198 32 32 GLY H H 7.985 0.005 1 199 32 32 GLY HA2 H 4.672 0.005 2 200 32 32 GLY HA3 H 4.345 0.005 2 201 32 32 GLY N N 107.3 0.02 1 202 33 33 ARG H H 8.935 0.005 1 203 33 33 ARG HA H 4.413 0.005 1 204 33 33 ARG HB2 H 1.887 0.005 2 205 33 33 ARG HB3 H 1.722 0.005 2 206 33 33 ARG HG2 H 1.551 0.005 2 207 33 33 ARG HG3 H 1.342 0.005 2 208 33 33 ARG HD2 H 3.051 0.005 2 209 33 33 ARG HD3 H 3.051 0.005 2 210 33 33 ARG CB C 32.8 0.2 1 211 33 33 ARG N N 115.4 0.2 1 212 34 34 CYS H H 8.831 0.005 1 213 34 34 CYS HA H 5.435 0.005 1 214 34 34 CYS HB2 H 2.750 0.005 2 215 34 34 CYS HB3 H 2.750 0.005 2 216 34 34 CYS CB C 36.7 0.2 1 217 34 34 CYS N N 120.2 0.2 1 218 35 35 ARG H H 9.507 0.005 1 219 35 35 ARG HA H 4.690 0.005 1 220 35 35 ARG HB2 H 1.698 0.005 2 221 35 35 ARG HB3 H 1.548 0.005 2 222 35 35 ARG HG2 H 1.428 0.005 2 223 35 35 ARG HG3 H 1.346 0.005 2 224 35 35 ARG HD2 H 2.686 0.005 2 225 35 35 ARG HD3 H 2.658 0.005 2 226 35 35 ARG N N 121.7 0.2 1 227 36 36 GLY H H 8.466 0.005 1 228 36 36 GLY HA2 H 4.481 0.005 2 229 36 36 GLY HA3 H 3.826 0.005 2 230 36 36 GLY N N 109.2 0.2 1 231 37 37 PHE H H 8.530 0.005 1 232 37 37 PHE HA H 4.421 0.005 1 233 37 37 PHE HB2 H 3.266 0.005 2 234 37 37 PHE HB3 H 3.061 0.005 2 235 37 37 PHE HD1 H 7.300 0.005 3 236 37 37 PHE HD2 H 7.300 0.005 3 237 37 37 PHE CB C 38.6 0.2 1 238 37 37 PHE N N 121.7 0.2 1 239 38 38 ARG H H 8.023 0.005 1 240 38 38 ARG HA H 3.795 0.005 1 241 38 38 ARG HB2 H 2.090 0.005 2 242 38 38 ARG HB3 H 1.802 0.005 2 243 38 38 ARG HG2 H 1.669 0.005 2 244 38 38 ARG HG3 H 1.615 0.005 2 245 38 38 ARG HD2 H 3.185 0.005 2 246 38 38 ARG HD3 H 3.185 0.005 2 247 38 38 ARG N N 118.5 0.2 1 248 39 39 ARG H H 8.222 0.005 1 249 39 39 ARG HA H 4.162 0.005 1 250 39 39 ARG HB2 H 1.971 0.005 2 251 39 39 ARG HB3 H 1.971 0.005 2 252 39 39 ARG HG2 H 1.711 0.005 2 253 39 39 ARG HG3 H 1.711 0.005 2 254 39 39 ARG HD2 H 3.246 0.005 2 255 39 39 ARG HD3 H 3.246 0.005 2 256 39 39 ARG N N 117.5 0.2 1 257 40 40 ARG H H 8.292 0.005 1 258 40 40 ARG HA H 4.592 0.005 1 259 40 40 ARG HB2 H 1.802 0.005 2 260 40 40 ARG HB3 H 1.802 0.005 2 261 40 40 ARG HG2 H 1.613 0.005 2 262 40 40 ARG HG3 H 1.613 0.005 2 263 40 40 ARG HD2 H 3.172 0.005 2 264 40 40 ARG HD3 H 3.172 0.005 2 265 40 40 ARG N N 122.5 0.2 1 266 41 41 CYS H H 9.320 0.005 1 267 41 41 CYS HA H 4.717 0.005 1 268 41 41 CYS HB2 H 1.943 0.005 2 269 41 41 CYS HB3 H 1.446 0.005 2 270 41 41 CYS CB C 35.2 0.2 1 271 41 41 CYS N N 120.1 0.2 1 272 42 42 PHE H H 8.910 0.005 1 273 42 42 PHE HA H 4.485 0.005 1 274 42 42 PHE HB2 H 2.861 0.005 2 275 42 42 PHE HB3 H 2.515 0.005 2 276 42 42 PHE HD1 H 6.895 0.005 3 277 42 42 PHE HD2 H 6.895 0.005 3 278 42 42 PHE HE1 H 7.258 0.005 3 279 42 42 PHE HE2 H 7.258 0.005 3 280 42 42 PHE CB C 41.5 0.2 1 281 42 42 PHE N N 130.0 0.2 1 282 43 43 CYS H H 8.819 0.005 1 283 43 43 CYS HA H 5.392 0.005 1 284 43 43 CYS HB2 H 2.552 0.005 2 285 43 43 CYS HB3 H 1.387 0.005 2 286 43 43 CYS CB C 36.2 0.2 1 287 43 43 CYS N N 120.9 0.2 1 288 44 44 THR H H 8.420 0.005 1 289 44 44 THR HA H 5.029 0.005 1 290 44 44 THR HB H 3.930 0.005 1 291 44 44 THR HG2 H 1.077 0.005 1 292 44 44 THR N N 115.2 0.2 1 293 45 45 THR H H 8.538 0.005 1 294 45 45 THR HA H 4.849 0.005 1 295 45 45 THR HB H 4.330 0.005 1 296 45 45 THR HG2 H 1.073 0.005 1 297 45 45 THR N N 116.9 0.2 1 298 46 46 HIS H H 8.548 0.005 1 299 46 46 HIS HA H 5.071 0.005 1 300 46 46 HIS HB2 H 3.351 0.005 2 301 46 46 HIS HB3 H 3.351 0.005 2 302 46 46 HIS CB C 28.7 0.2 1 303 46 46 HIS N N 121.8 0.2 1 304 47 47 CYS H H 8.465 0.005 1 305 47 47 CYS HA H 4.551 0.005 1 306 47 47 CYS HB2 H 3.202 0.005 2 307 47 47 CYS HB3 H 3.202 0.005 2 308 47 47 CYS N N 127.0 0.2 1 stop_ save_