data_25605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of HsAFP1 ; _BMRB_accession_number 25605 _BMRB_flat_file_name bmr25605.str _Entry_type original _Submission_date 2015-05-12 _Accession_date 2015-05-20 _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 Peta J. . 2 Craik David J. . 3 Vriens Kim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 99 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-24 update BMRB 'update entry citation' 2015-07-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25609 'NMR solution structure of RsAFP2' stop_ _Original_release_date 2015-07-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Synergistic activity of the plant defensins HsAFP1 and caspofungin against Candida albicans biofilms and planktonic cultures ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26248029 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vriens Kim . . 2 Cools Tanne L. . 3 Harvey Peta J. . 4 Craik David J. . 5 Spincemaille Pieter . . 6 Cassiman David . . 7 Braem Annabel . . 8 Vleugels Jozef . . 9 Nibbering Peter H. . 10 Drijfhout Jan Wouter . 11 Coninck Barbara De . 12 Cammue Bruno P.A. . 13 Thevissen Karin . . stop_ _Journal_abbreviation 'PLOS One' _Journal_volume 10 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0132701 _Page_last e0132701 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HsAFP1 _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 entity _Molecular_mass 5958.770 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; DGVKLCDVPSGTWSGHCGSS SKCSQQCKDREHFAYGGACH YQFPSVKCFCKRQC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 GLY 3 3 VAL 4 4 LYS 5 5 LEU 6 6 CYS 7 7 ASP 8 8 VAL 9 9 PRO 10 10 SER 11 11 GLY 12 12 THR 13 13 TRP 14 14 SER 15 15 GLY 16 16 HIS 17 17 CYS 18 18 GLY 19 19 SER 20 20 SER 21 21 SER 22 22 LYS 23 23 CYS 24 24 SER 25 25 GLN 26 26 GLN 27 27 CYS 28 28 LYS 29 29 ASP 30 30 ARG 31 31 GLU 32 32 HIS 33 33 PHE 34 34 ALA 35 35 TYR 36 36 GLY 37 37 GLY 38 38 ALA 39 39 CYS 40 40 HIS 41 41 TYR 42 42 GLN 43 43 PHE 44 44 PRO 45 45 SER 46 46 VAL 47 47 LYS 48 48 CYS 49 49 PHE 50 50 CYS 51 51 LYS 52 52 ARG 53 53 GLN 54 54 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 coralbells 43368 Eukaryota Viridiplantae Heuchera sanguinea 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 . pPICZaA 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' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 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' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNmr _Saveframe_category software _Name CCPNmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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 refinement stop_ _Details . save_ save_CNS _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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_E-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D E-COSY' _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 4 0.1 pH pressure 1 . atm temperature 298 . 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-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 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 2 2 GLY H H 8.644 0.002 1 2 2 2 GLY HA2 H 4.007 0.011 2 3 2 2 GLY HA3 H 4.026 0.008 2 4 2 2 GLY CA C 44.988 0.073 1 5 2 2 GLY N N 109.098 0.010 1 6 3 3 VAL H H 8.031 0.002 1 7 3 3 VAL HA H 4.048 0.004 1 8 3 3 VAL HB H 1.909 0.010 1 9 3 3 VAL HG1 H 0.825 0.008 1 10 3 3 VAL HG2 H 0.738 0.004 1 11 3 3 VAL CA C 61.915 0.050 1 12 3 3 VAL CG1 C 20.959 0.050 1 13 3 3 VAL CG2 C 20.623 0.050 1 14 3 3 VAL N N 119.869 0.010 1 15 4 4 LYS H H 8.548 0.003 1 16 4 4 LYS HA H 4.273 0.002 1 17 4 4 LYS HB2 H 1.795 0.003 1 18 4 4 LYS HB3 H 1.795 0.003 1 19 4 4 LYS HG2 H 1.351 0.004 2 20 4 4 LYS HG3 H 1.357 0.010 2 21 4 4 LYS HD2 H 1.654 0.003 1 22 4 4 LYS HD3 H 1.654 0.003 1 23 4 4 LYS HE2 H 2.957 0.006 2 24 4 4 LYS HE3 H 2.958 0.005 2 25 4 4 LYS HZ H 7.487 0.001 1 26 4 4 LYS CA C 56.197 0.050 1 27 4 4 LYS CB C 30.638 0.050 1 28 4 4 LYS CG C 25.084 0.050 1 29 4 4 LYS CD C 29.065 0.050 1 30 4 4 LYS CE C 41.972 0.050 1 31 5 5 LEU H H 8.198 0.005 1 32 5 5 LEU HA H 4.983 0.008 1 33 5 5 LEU HB2 H 1.575 0.002 1 34 5 5 LEU HB3 H 0.898 0.001 1 35 5 5 LEU HG H 1.289 0.006 1 36 5 5 LEU HD1 H 0.583 0.003 1 37 5 5 LEU HD2 H 0.000 0.003 1 38 5 5 LEU CA C 53.265 0.050 1 39 5 5 LEU CB C 44.504 0.004 1 40 5 5 LEU CG C 26.249 0.050 1 41 5 5 LEU CD1 C 25.475 0.050 1 42 5 5 LEU CD2 C 22.415 0.050 1 43 5 5 LEU N N 123.800 0.010 1 44 6 6 CYS H H 9.409 0.001 1 45 6 6 CYS HA H 4.907 0.004 1 46 6 6 CYS HB2 H 2.747 0.004 1 47 6 6 CYS HB3 H 2.833 0.002 1 48 6 6 CYS CA C 58.402 0.050 1 49 6 6 CYS N N 121.818 0.010 1 50 7 7 ASP H H 8.504 0.003 1 51 7 7 ASP HA H 5.290 0.005 1 52 7 7 ASP HB2 H 2.400 0.012 1 53 7 7 ASP HB3 H 2.188 0.005 1 54 7 7 ASP CA C 54.035 0.050 1 55 7 7 ASP CB C 42.047 0.010 1 56 7 7 ASP N N 128.015 0.010 1 57 8 8 VAL H H 9.341 0.002 1 58 8 8 VAL HA H 4.777 0.011 1 59 8 8 VAL HB H 1.877 0.005 1 60 8 8 VAL HG1 H 0.820 0.004 1 61 8 8 VAL HG2 H 0.720 0.009 1 62 8 8 VAL CB C 30.752 0.050 1 63 8 8 VAL CG1 C 20.396 0.050 1 64 8 8 VAL CG2 C 19.868 0.050 1 65 8 8 VAL N N 121.916 0.010 1 66 9 9 PRO HA H 3.739 0.007 1 67 9 9 PRO HB2 H 1.946 0.002 2 68 9 9 PRO HB3 H 1.744 0.006 2 69 9 9 PRO HG2 H 1.894 0.005 2 70 9 9 PRO HG3 H 2.117 0.001 2 71 9 9 PRO HD2 H 3.725 0.006 2 72 9 9 PRO HD3 H 3.866 0.005 2 73 9 9 PRO CA C 63.759 0.050 1 74 9 9 PRO CB C 31.589 0.065 1 75 9 9 PRO CG C 27.912 0.021 1 76 9 9 PRO CD C 50.651 0.013 1 77 10 10 SER H H 7.948 0.002 1 78 10 10 SER HA H 4.528 0.004 1 79 10 10 SER HB2 H 3.526 0.002 2 80 10 10 SER HB3 H 3.926 0.001 2 81 10 10 SER CA C 58.298 0.050 1 82 10 10 SER CB C 63.746 0.050 1 83 10 10 SER N N 116.537 0.010 1 84 11 11 GLY H H 10.294 0.003 1 85 11 11 GLY HA2 H 3.868 0.001 2 86 11 11 GLY HA3 H 4.290 0.003 2 87 11 11 GLY CA C 45.168 0.005 1 88 12 12 THR H H 8.184 0.001 1 89 12 12 THR HA H 4.490 0.006 1 90 12 12 THR HB H 4.119 0.005 1 91 12 12 THR HG2 H 1.069 0.002 1 92 12 12 THR CA C 62.040 0.050 1 93 12 12 THR CB C 69.828 0.050 1 94 12 12 THR CG2 C 21.623 0.050 1 95 12 12 THR N N 119.855 0.010 1 96 13 13 TRP H H 8.069 0.003 1 97 13 13 TRP HA H 4.168 0.004 1 98 13 13 TRP HB2 H 3.165 0.004 1 99 13 13 TRP HB3 H 3.082 0.005 1 100 13 13 TRP HD1 H 7.049 0.004 1 101 13 13 TRP HE1 H 8.749 0.001 1 102 13 13 TRP HE3 H 7.387 0.005 1 103 13 13 TRP HZ2 H 7.768 0.009 1 104 13 13 TRP HZ3 H 6.852 0.004 1 105 13 13 TRP HH2 H 7.169 0.002 1 106 13 13 TRP CA C 60.197 0.050 1 107 13 13 TRP CB C 28.530 0.065 1 108 13 13 TRP CD1 C 128.435 0.050 1 109 13 13 TRP CE3 C 120.452 0.050 1 110 13 13 TRP CZ2 C 114.414 0.050 1 111 13 13 TRP CZ3 C 121.173 0.050 1 112 13 13 TRP CH2 C 123.989 0.050 1 113 13 13 TRP N N 125.473 0.010 1 114 14 14 SER H H 7.441 0.004 1 115 14 14 SER HA H 4.575 0.003 1 116 14 14 SER HB2 H 3.548 0.008 2 117 14 14 SER HB3 H 3.569 0.011 2 118 14 14 SER CB C 64.433 0.050 1 119 14 14 SER N N 122.343 0.010 1 120 15 15 GLY H H 8.331 0.005 1 121 15 15 GLY HA2 H 3.879 0.005 2 122 15 15 GLY HA3 H 4.068 0.003 2 123 15 15 GLY CA C 44.122 0.056 1 124 15 15 GLY N N 110.941 0.010 1 125 16 16 HIS H H 8.824 0.003 1 126 16 16 HIS HA H 4.527 0.004 1 127 16 16 HIS HB2 H 3.228 0.002 2 128 16 16 HIS HB3 H 3.325 0.003 2 129 16 16 HIS HD2 H 7.327 0.007 1 130 16 16 HIS HE1 H 8.665 0.001 1 131 16 16 HIS CD2 C 119.923 0.050 1 132 16 16 HIS CE1 C 136.655 0.050 1 133 16 16 HIS N N 118.837 0.010 1 134 17 17 CYS H H 8.287 0.006 1 135 17 17 CYS HA H 4.736 0.006 1 136 17 17 CYS HB2 H 1.869 0.005 1 137 17 17 CYS HB3 H 2.906 0.006 1 138 17 17 CYS CA C 55.028 0.050 1 139 17 17 CYS N N 128.452 0.010 1 140 18 18 GLY H H 8.502 0.005 1 141 18 18 GLY HA2 H 3.846 0.003 2 142 18 18 GLY HA3 H 4.261 0.003 2 143 18 18 GLY CA C 45.098 0.064 1 144 18 18 GLY N N 114.186 0.010 1 145 19 19 SER H H 7.228 0.005 1 146 19 19 SER HA H 4.830 0.010 1 147 19 19 SER HB2 H 3.776 0.004 1 148 19 19 SER HB3 H 4.041 0.004 1 149 19 19 SER CB C 63.432 0.100 1 150 19 19 SER N N 112.984 0.010 1 151 20 20 SER H H 9.478 0.001 1 152 20 20 SER HA H 4.207 0.006 1 153 20 20 SER HB2 H 4.046 0.006 1 154 20 20 SER HB3 H 4.046 0.006 1 155 20 20 SER CA C 59.683 0.050 1 156 20 20 SER CB C 62.922 0.050 1 157 20 20 SER N N 129.026 0.010 1 158 21 21 SER H H 8.524 0.003 1 159 21 21 SER HA H 4.273 0.007 1 160 21 21 SER HB2 H 3.873 0.007 1 161 21 21 SER HB3 H 3.873 0.007 1 162 21 21 SER CA C 59.245 0.050 1 163 21 21 SER CB C 63.806 0.050 1 164 22 22 LYS H H 7.911 0.002 1 165 22 22 LYS HA H 4.256 0.008 1 166 22 22 LYS HB2 H 2.077 0.003 2 167 22 22 LYS HB3 H 2.193 0.002 2 168 22 22 LYS HG2 H 1.617 0.003 2 169 22 22 LYS HG3 H 1.719 0.003 2 170 22 22 LYS HD2 H 1.843 0.003 2 171 22 22 LYS HD3 H 1.846 0.003 2 172 22 22 LYS HE2 H 3.038 0.003 1 173 22 22 LYS HE3 H 3.038 0.003 1 174 22 22 LYS HZ H 7.597 0.005 1 175 22 22 LYS CA C 56.886 0.050 1 176 22 22 LYS N N 124.019 0.010 1 177 23 23 CYS H H 7.600 0.004 1 178 23 23 CYS HA H 4.234 0.011 1 179 23 23 CYS HB2 H 2.324 0.003 1 180 23 23 CYS HB3 H 2.324 0.003 1 181 23 23 CYS CA C 61.269 0.050 1 182 23 23 CYS N N 119.457 0.010 1 183 24 24 SER H H 8.528 0.003 1 184 24 24 SER HA H 4.284 0.007 1 185 24 24 SER HB2 H 3.677 0.003 2 186 24 24 SER HB3 H 4.152 0.005 2 187 25 25 GLN H H 8.063 0.005 1 188 25 25 GLN HA H 3.995 0.002 1 189 25 25 GLN HB2 H 2.255 0.006 1 190 25 25 GLN HB3 H 2.255 0.006 1 191 25 25 GLN HG2 H 2.452 0.003 2 192 25 25 GLN HG3 H 2.573 0.005 2 193 25 25 GLN HE21 H 6.906 0.002 2 194 25 25 GLN HE22 H 7.676 0.005 2 195 25 25 GLN CA C 55.020 0.050 1 196 25 25 GLN CB C 28.399 0.050 1 197 25 25 GLN CG C 33.484 0.008 1 198 25 25 GLN N N 117.248 0.010 1 199 25 25 GLN NE2 N 112.827 0.010 1 200 26 26 GLN H H 8.248 0.003 1 201 26 26 GLN HA H 4.176 0.002 1 202 26 26 GLN HB2 H 2.538 0.006 1 203 26 26 GLN HB3 H 2.402 0.010 1 204 26 26 GLN HG2 H 2.452 0.002 2 205 26 26 GLN HG3 H 2.531 0.007 2 206 26 26 GLN HE21 H 7.870 0.002 1 207 26 26 GLN HE22 H 6.646 0.003 1 208 26 26 GLN CB C 27.792 0.003 1 209 27 27 CYS H H 8.797 0.001 1 210 27 27 CYS HA H 4.335 0.004 1 211 27 27 CYS HB2 H 3.125 0.002 2 212 27 27 CYS HB3 H 3.131 0.009 2 213 27 27 CYS N N 119.429 0.010 1 214 28 28 LYS H H 8.329 0.010 1 215 28 28 LYS HA H 4.355 0.003 1 216 28 28 LYS HB2 H 1.819 0.003 1 217 28 28 LYS HB3 H 1.819 0.003 1 218 28 28 LYS HG2 H 1.481 0.004 1 219 28 28 LYS HG3 H 1.481 0.004 1 220 28 28 LYS HD2 H 1.631 0.002 1 221 28 28 LYS HD3 H 1.631 0.002 1 222 28 28 LYS HE2 H 2.919 0.003 1 223 28 28 LYS HE3 H 2.919 0.003 1 224 28 28 LYS HZ H 7.543 0.005 1 225 28 28 LYS N N 115.684 0.010 1 226 29 29 ASP H H 9.021 0.003 1 227 29 29 ASP HA H 4.492 0.004 1 228 29 29 ASP HB2 H 2.837 0.002 2 229 29 29 ASP HB3 H 2.901 0.008 2 230 29 29 ASP N N 117.769 0.010 1 231 30 30 ARG H H 8.340 0.003 1 232 30 30 ARG HA H 4.490 0.004 1 233 30 30 ARG HB2 H 2.035 0.008 1 234 30 30 ARG HB3 H 2.035 0.008 1 235 30 30 ARG HG2 H 1.666 0.008 2 236 30 30 ARG HG3 H 1.765 0.003 2 237 30 30 ARG HD2 H 3.193 0.002 1 238 30 30 ARG HD3 H 3.193 0.002 1 239 30 30 ARG HE H 7.364 0.001 1 240 31 31 GLU H H 6.895 0.004 1 241 31 31 GLU HA H 4.389 0.003 1 242 31 31 GLU HB2 H 2.232 0.002 2 243 31 31 GLU HB3 H 2.285 0.005 2 244 31 31 GLU HG2 H 2.675 0.005 2 245 31 31 GLU HG3 H 2.753 0.006 2 246 31 31 GLU N N 114.001 0.010 1 247 32 32 HIS H H 6.841 0.002 1 248 32 32 HIS HA H 4.394 0.003 1 249 32 32 HIS HB2 H 3.353 0.004 1 250 32 32 HIS HB3 H 3.353 0.004 1 251 32 32 HIS HD2 H 7.116 0.006 1 252 32 32 HIS HE1 H 8.571 0.009 1 253 32 32 HIS CB C 28.445 0.050 1 254 32 32 HIS CD2 C 119.572 0.050 1 255 32 32 HIS CE1 C 135.943 0.050 1 256 32 32 HIS N N 110.470 0.010 1 257 33 33 PHE H H 8.607 0.002 1 258 33 33 PHE HA H 4.883 0.007 1 259 33 33 PHE HB2 H 2.690 0.004 1 260 33 33 PHE HB3 H 3.536 0.006 1 261 33 33 PHE HD1 H 7.447 0.008 3 262 33 33 PHE HD2 H 7.447 0.008 3 263 33 33 PHE HE1 H 7.375 0.009 3 264 33 33 PHE HE2 H 7.375 0.009 3 265 33 33 PHE CD1 C 131.849 0.050 3 266 33 33 PHE CD2 C 131.849 0.050 3 267 33 33 PHE CE1 C 130.264 0.050 3 268 33 33 PHE CE2 C 130.264 0.050 3 269 33 33 PHE N N 119.898 0.010 1 270 34 34 ALA H H 8.567 0.002 1 271 34 34 ALA HA H 3.996 0.001 1 272 34 34 ALA HB H 1.263 0.003 1 273 34 34 ALA CA C 58.732 0.050 1 274 34 34 ALA CB C 18.729 0.067 1 275 35 35 TYR H H 9.080 0.002 1 276 35 35 TYR HA H 4.336 0.011 1 277 35 35 TYR HB2 H 3.135 0.010 1 278 35 35 TYR HB3 H 2.726 0.007 1 279 35 35 TYR HD1 H 7.296 0.006 3 280 35 35 TYR HD2 H 7.296 0.006 3 281 35 35 TYR HE1 H 6.829 0.003 3 282 35 35 TYR HE2 H 6.829 0.003 3 283 35 35 TYR CD1 C 133.351 0.050 3 284 35 35 TYR CD2 C 133.351 0.050 3 285 35 35 TYR CE1 C 117.810 0.050 3 286 35 35 TYR CE2 C 117.810 0.050 3 287 35 35 TYR N N 113.001 0.010 1 288 36 36 GLY H H 8.232 0.004 1 289 36 36 GLY HA2 H 3.598 0.005 2 290 36 36 GLY HA3 H 4.178 0.002 2 291 36 36 GLY CA C 45.137 0.050 1 292 36 36 GLY N N 108.566 0.010 1 293 37 37 GLY H H 7.890 0.001 1 294 37 37 GLY HA2 H 4.383 0.009 2 295 37 37 GLY HA3 H 4.571 0.005 2 296 37 37 GLY CA C 46.598 0.022 1 297 38 38 ALA H H 9.057 0.002 1 298 38 38 ALA HA H 4.298 0.006 1 299 38 38 ALA HB H 1.389 0.003 1 300 38 38 ALA CA C 53.232 0.050 1 301 38 38 ALA CB C 21.884 0.050 1 302 38 38 ALA N N 125.415 0.010 1 303 39 39 CYS H H 8.376 0.002 1 304 39 39 CYS HA H 5.452 0.005 1 305 39 39 CYS HB2 H 2.662 0.001 1 306 39 39 CYS HB3 H 2.513 0.005 1 307 39 39 CYS CA C 52.231 0.050 1 308 39 39 CYS N N 119.246 0.010 1 309 40 40 HIS H H 9.476 0.002 1 310 40 40 HIS HA H 4.865 0.005 1 311 40 40 HIS HB2 H 3.036 0.006 2 312 40 40 HIS HB3 H 3.039 0.011 2 313 40 40 HIS HD2 H 6.722 0.001 1 314 40 40 HIS HE1 H 8.314 0.005 1 315 40 40 HIS CB C 31.749 0.050 1 316 40 40 HIS N N 119.364 0.010 1 317 41 41 TYR H H 9.046 0.003 1 318 41 41 TYR HA H 4.531 0.002 1 319 41 41 TYR HB2 H 3.022 0.008 1 320 41 41 TYR HB3 H 2.842 0.012 1 321 41 41 TYR HD1 H 6.980 0.008 3 322 41 41 TYR HD2 H 6.980 0.008 3 323 41 41 TYR HE1 H 6.782 0.005 3 324 41 41 TYR HE2 H 6.782 0.005 3 325 41 41 TYR CD1 C 133.315 0.050 3 326 41 41 TYR CD2 C 133.315 0.050 3 327 41 41 TYR CE1 C 117.853 0.050 3 328 41 41 TYR CE2 C 117.853 0.050 3 329 42 42 GLN H H 8.169 0.003 1 330 42 42 GLN HA H 4.085 0.003 1 331 42 42 GLN HB2 H 1.946 0.003 2 332 42 42 GLN HB3 H 1.947 0.004 2 333 42 42 GLN HG2 H 2.195 0.006 2 334 42 42 GLN HG3 H 2.337 0.004 2 335 42 42 GLN HE21 H 6.972 0.003 2 336 42 42 GLN HE22 H 7.750 0.002 2 337 42 42 GLN CG C 34.049 0.006 1 338 42 42 GLN N N 124.759 0.010 1 339 42 42 GLN NE2 N 112.488 0.012 1 340 43 43 PHE H H 8.800 0.001 1 341 43 43 PHE HA H 4.096 0.003 1 342 43 43 PHE HB2 H 2.891 0.005 2 343 43 43 PHE HB3 H 3.257 0.004 2 344 43 43 PHE HD1 H 7.381 0.003 3 345 43 43 PHE HD2 H 7.381 0.003 3 346 44 44 PRO HA H 3.948 0.003 1 347 44 44 PRO HB2 H 1.982 0.007 2 348 44 44 PRO HB3 H 0.673 0.009 2 349 44 44 PRO HG2 H 1.473 0.004 2 350 44 44 PRO HG3 H 1.662 0.004 2 351 44 44 PRO HD2 H 3.280 0.008 2 352 44 44 PRO HD3 H 3.286 0.010 2 353 44 44 PRO CA C 64.712 0.050 1 354 44 44 PRO CB C 33.500 0.006 1 355 44 44 PRO CD C 48.629 0.035 1 356 45 45 SER H H 8.392 0.003 1 357 45 45 SER HA H 4.946 0.005 1 358 45 45 SER HB2 H 3.681 0.007 2 359 45 45 SER HB3 H 3.703 0.010 2 360 45 45 SER CA C 57.931 0.050 1 361 45 45 SER CB C 66.241 0.016 1 362 45 45 SER N N 120.658 0.010 1 363 46 46 VAL H H 8.548 0.004 1 364 46 46 VAL HA H 4.342 0.003 1 365 46 46 VAL HB H 1.921 0.004 1 366 46 46 VAL HG1 H 1.137 0.004 1 367 46 46 VAL HG2 H 0.903 0.002 1 368 47 47 LYS H H 8.350 0.002 1 369 47 47 LYS HA H 4.559 0.004 1 370 47 47 LYS HB2 H 1.422 0.004 2 371 47 47 LYS HB3 H 1.684 0.002 2 372 47 47 LYS HG2 H 1.245 0.003 2 373 47 47 LYS HG3 H 1.350 0.004 2 374 47 47 LYS HD3 H 1.549 0.005 2 375 47 47 LYS HE2 H 2.906 0.004 1 376 47 47 LYS HE3 H 2.906 0.004 1 377 47 47 LYS CB C 33.327 0.050 1 378 47 47 LYS CG C 25.127 0.050 1 379 47 47 LYS CD C 29.262 0.050 1 380 47 47 LYS CE C 41.709 0.050 1 381 48 48 CYS H H 8.868 0.004 1 382 48 48 CYS HA H 4.653 0.006 1 383 48 48 CYS HB2 H 1.683 0.003 2 384 48 48 CYS HB3 H 2.148 0.001 2 385 48 48 CYS N N 123.704 0.010 1 386 49 49 PHE H H 8.534 0.004 1 387 49 49 PHE HA H 4.773 0.006 1 388 49 49 PHE HB2 H 2.806 0.003 1 389 49 49 PHE HB3 H 2.555 0.002 1 390 49 49 PHE HD1 H 6.824 0.005 3 391 49 49 PHE HD2 H 6.824 0.005 3 392 49 49 PHE HE1 H 7.213 0.004 3 393 49 49 PHE HE2 H 7.213 0.004 3 394 49 49 PHE CB C 41.036 0.088 1 395 49 49 PHE CD1 C 131.323 0.050 3 396 49 49 PHE CD2 C 131.323 0.050 3 397 49 49 PHE CE1 C 131.505 0.050 3 398 49 49 PHE CE2 C 131.505 0.050 3 399 50 50 CYS H H 8.995 0.003 1 400 50 50 CYS HA H 5.366 0.002 1 401 50 50 CYS HB2 H 2.451 0.004 2 402 50 50 CYS HB3 H 1.396 0.008 2 403 50 50 CYS CA C 51.653 0.050 1 404 50 50 CYS N N 121.520 0.010 1 405 51 51 LYS H H 8.213 0.006 1 406 51 51 LYS HA H 4.994 0.008 1 407 51 51 LYS HB2 H 1.372 0.003 2 408 51 51 LYS HB3 H 1.373 0.003 2 409 51 51 LYS HG2 H 1.123 0.004 1 410 51 51 LYS HG3 H 1.123 0.004 1 411 51 51 LYS HD2 H 1.378 0.002 2 412 51 51 LYS HD3 H 1.535 0.009 2 413 51 51 LYS HE2 H 2.772 0.009 1 414 51 51 LYS HE3 H 2.772 0.009 1 415 51 51 LYS HZ H 7.548 0.005 1 416 51 51 LYS CA C 54.366 0.050 1 417 51 51 LYS CB C 35.300 0.050 1 418 51 51 LYS CG C 25.210 0.050 1 419 51 51 LYS CD C 29.060 0.050 1 420 51 51 LYS CE C 41.912 0.050 1 421 51 51 LYS N N 120.278 0.010 1 422 52 52 ARG H H 8.835 0.009 1 423 52 52 ARG HA H 4.882 0.008 1 424 52 52 ARG HB2 H 1.977 0.003 1 425 52 52 ARG HB3 H 1.851 0.001 1 426 52 52 ARG HG2 H 1.563 0.006 2 427 52 52 ARG HG3 H 1.596 0.011 2 428 52 52 ARG HD2 H 3.213 0.006 2 429 52 52 ARG HD3 H 3.230 0.012 2 430 52 52 ARG HE H 7.198 0.001 1 431 52 52 ARG CG C 26.069 0.050 1 432 52 52 ARG N N 119.315 0.010 1 433 53 53 GLN H H 9.035 0.002 1 434 53 53 GLN HA H 4.538 0.005 1 435 53 53 GLN HB2 H 2.045 0.004 2 436 53 53 GLN HB3 H 2.158 0.002 2 437 53 53 GLN HG2 H 2.430 0.002 1 438 53 53 GLN HG3 H 2.430 0.002 1 439 53 53 GLN HE21 H 7.066 0.005 2 440 53 53 GLN HE22 H 7.701 0.005 2 441 54 54 CYS H H 8.507 0.008 1 442 54 54 CYS HA H 4.578 0.002 1 443 54 54 CYS HB2 H 3.156 0.005 1 444 54 54 CYS HB3 H 3.156 0.005 1 445 54 54 CYS N N 121.414 0.010 1 stop_ save_