data_25609 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of RsAFP2 ; _BMRB_accession_number 25609 _BMRB_flat_file_name bmr25609.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" 309 "13C chemical shifts" 142 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25605 'NMR solution structure of HsAFP1' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The radish defensins RsAFP1 and RsAFP2 act synergistically with caspofungin against Candida albicans biofilms ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26592804 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 DeConinck Barbara . . 6 Cammue Bruno PA . 7 Thevissen Karin . . stop_ _Journal_abbreviation peptides _Journal_volume 75 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 79 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RsAFP2 _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 5744.706 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; QKLCQRPSGTWSGVCGNNNA CKNQCIRLEKARHGSCNYVF PAHKCICYFPC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 LYS 3 3 LEU 4 4 CYS 5 5 GLN 6 6 ARG 7 7 PRO 8 8 SER 9 9 GLY 10 10 THR 11 11 TRP 12 12 SER 13 13 GLY 14 14 VAL 15 15 CYS 16 16 GLY 17 17 ASN 18 18 ASN 19 19 ASN 20 20 ALA 21 21 CYS 22 22 LYS 23 23 ASN 24 24 GLN 25 25 CYS 26 26 ILE 27 27 ARG 28 28 LEU 29 29 GLU 30 30 LYS 31 31 ALA 32 32 ARG 33 33 HIS 34 34 GLY 35 35 SER 36 36 CYS 37 37 ASN 38 38 TYR 39 39 VAL 40 40 PHE 41 41 PRO 42 42 ALA 43 43 HIS 44 44 LYS 45 45 CYS 46 46 ILE 47 47 CYS 48 48 TYR 49 49 PHE 50 50 PRO 51 51 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 radish 3726 Eukaryota Viridiplantae Raphanus sativus 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 GS115 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 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_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 . 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 1 1 GLN HA H 4.395 0.001 . 2 1 1 GLN HB2 H 2.084 0.004 . 3 1 1 GLN HB3 H 2.084 0.004 . 4 1 1 GLN HG2 H 2.402 0.014 . 5 1 1 GLN HG3 H 2.577 0.007 . 6 1 1 GLN HE21 H 6.797 0.002 . 7 1 1 GLN HE22 H 7.333 0.015 . 8 1 1 GLN CB C 28.205 0.000 . 9 1 1 GLN NE2 N 110.524 0.029 . 10 2 2 LYS H H 8.379 0.002 . 11 2 2 LYS HA H 4.314 0.004 . 12 2 2 LYS HB2 H 1.775 0.006 . 13 2 2 LYS HB3 H 1.865 0.004 . 14 2 2 LYS HG2 H 1.463 0.006 . 15 2 2 LYS HG3 H 1.466 0.006 . 16 2 2 LYS HD2 H 1.710 0.008 . 17 2 2 LYS HD3 H 1.718 0.003 . 18 2 2 LYS HE2 H 3.011 0.001 . 19 2 2 LYS HE3 H 3.015 0.008 . 20 2 2 LYS HZ H 7.546 0.000 . 21 2 2 LYS CA C 56.952 0.000 . 22 2 2 LYS CB C 33.500 0.010 . 23 2 2 LYS CG C 25.192 0.000 . 24 2 2 LYS CD C 29.240 0.008 . 25 2 2 LYS CE C 41.951 0.000 . 26 2 2 LYS N N 122.386 0.000 . 27 3 3 LEU H H 8.403 0.002 . 28 3 3 LEU HA H 5.120 0.005 . 29 3 3 LEU HB2 H 1.351 0.003 . 30 3 3 LEU HB3 H 1.839 0.006 . 31 3 3 LEU HG H 1.689 0.005 . 32 3 3 LEU HD1 H 0.744 0.004 . 33 3 3 LEU HD2 H 0.679 0.003 . 34 3 3 LEU CA C 53.631 0.000 . 35 3 3 LEU CB C 45.097 0.030 . 36 3 3 LEU CG C 26.886 0.000 . 37 3 3 LEU CD1 C 25.724 0.000 . 38 3 3 LEU CD2 C 23.172 0.000 . 39 3 3 LEU N N 122.769 0.000 . 40 4 4 CYS H H 9.758 0.002 . 41 4 4 CYS HA H 5.091 0.006 . 42 4 4 CYS HB2 H 2.974 0.006 . 43 4 4 CYS HB3 H 2.974 0.006 . 44 4 4 CYS CA C 59.422 0.000 . 45 4 4 CYS CB C 39.243 0.000 . 46 4 4 CYS N N 122.530 0.000 . 47 5 5 GLN H H 8.714 0.003 . 48 5 5 GLN HA H 4.662 0.008 . 49 5 5 GLN HB2 H 1.621 0.002 . 50 5 5 GLN HB3 H 1.621 0.003 . 51 5 5 GLN HG2 H 2.009 0.000 . 52 5 5 GLN HG3 H 2.009 0.000 . 53 5 5 GLN HE21 H 6.759 0.013 . 54 5 5 GLN HE22 H 7.320 0.001 . 55 5 5 GLN CA C 54.656 0.000 . 56 5 5 GLN N N 121.642 0.000 . 57 5 5 GLN NE2 N 111.114 0.024 . 58 6 6 ARG H H 9.116 0.002 . 59 6 6 ARG HA H 4.825 0.006 . 60 6 6 ARG HB2 H 1.747 0.013 . 61 6 6 ARG HB3 H 1.910 0.007 . 62 6 6 ARG HG2 H 1.575 0.009 . 63 6 6 ARG HG3 H 1.689 0.004 . 64 6 6 ARG HD2 H 2.914 0.006 . 65 6 6 ARG HD3 H 3.043 0.008 . 66 6 6 ARG HE H 7.019 0.001 . 67 6 6 ARG CA C 56.137 0.000 . 68 6 6 ARG CB C 29.799 0.000 . 69 6 6 ARG CG C 27.111 0.000 . 70 6 6 ARG CD C 43.575 0.014 . 71 6 6 ARG N N 123.745 0.000 . 72 7 7 PRO HA H 4.489 0.006 . 73 7 7 PRO HB2 H 2.314 0.002 . 74 7 7 PRO HB3 H 1.922 0.007 . 75 7 7 PRO HG2 H 1.919 0.004 . 76 7 7 PRO HG3 H 2.153 0.010 . 77 7 7 PRO HD2 H 3.637 0.002 . 78 7 7 PRO HD3 H 3.850 0.004 . 79 7 7 PRO CA C 63.361 0.000 . 80 7 7 PRO CB C 31.991 0.002 . 81 7 7 PRO CG C 27.888 0.005 . 82 7 7 PRO CD C 50.593 0.005 . 83 8 8 SER H H 8.637 0.001 . 84 8 8 SER HA H 4.733 0.018 . 85 8 8 SER HB2 H 3.709 0.010 . 86 8 8 SER HB3 H 4.109 0.007 . 87 8 8 SER CA C 58.474 0.000 . 88 8 8 SER CB C 64.045 0.032 . 89 8 8 SER N N 117.681 0.000 . 90 9 9 GLY H H 10.637 0.002 . 91 9 9 GLY HA2 H 3.912 0.006 . 92 9 9 GLY HA3 H 4.404 0.007 . 93 9 9 GLY CA C 45.348 0.000 . 94 9 9 GLY N N 119.674 0.000 . 95 10 10 THR H H 8.190 0.002 . 96 10 10 THR HA H 4.504 0.006 . 97 10 10 THR HB H 4.160 0.004 . 98 10 10 THR HG2 H 1.139 0.004 . 99 10 10 THR CA C 62.142 0.000 . 100 10 10 THR CB C 70.491 0.000 . 101 11 11 TRP H H 8.144 0.002 . 102 11 11 TRP HA H 4.127 0.008 . 103 11 11 TRP HB2 H 3.110 0.006 . 104 11 11 TRP HB3 H 3.254 0.006 . 105 11 11 TRP HD1 H 7.101 0.003 . 106 11 11 TRP HE1 H 8.585 0.000 . 107 11 11 TRP HE3 H 7.358 0.006 . 108 11 11 TRP HZ2 H 7.822 0.007 . 109 11 11 TRP HZ3 H 6.801 0.005 . 110 11 11 TRP HH2 H 7.245 0.004 . 111 11 11 TRP CB C 29.039 0.004 . 112 11 11 TRP CD1 C 128.515 0.000 . 113 11 11 TRP CE3 C 120.465 0.000 . 114 11 11 TRP CZ2 C 114.480 0.000 . 115 11 11 TRP CZ3 C 121.066 0.000 . 116 11 11 TRP CH2 C 124.267 0.000 . 117 11 11 TRP N N 125.661 0.000 . 118 11 11 TRP NE1 N 127.247 0.000 . 119 12 12 SER H H 7.386 0.002 . 120 12 12 SER HA H 4.636 0.005 . 121 12 12 SER HB2 H 3.563 0.006 . 122 12 12 SER HB3 H 3.565 0.004 . 123 12 12 SER CA C 56.816 0.000 . 124 12 12 SER CB C 64.554 0.000 . 125 12 12 SER N N 123.085 0.000 . 126 13 13 GLY H H 8.411 0.001 . 127 13 13 GLY HA2 H 3.887 0.007 . 128 13 13 GLY HA3 H 4.176 0.005 . 129 13 13 GLY CA C 44.070 0.048 . 130 13 13 GLY N N 111.229 0.000 . 131 14 14 VAL H H 8.560 0.004 . 132 14 14 VAL HA H 4.048 0.002 . 133 14 14 VAL HB H 2.146 0.005 . 134 14 14 VAL HG1 H 1.089 0.004 . 135 14 14 VAL HG2 H 0.978 0.004 . 136 14 14 VAL CA C 63.488 0.000 . 137 14 14 VAL CB C 32.699 0.000 . 138 14 14 VAL CG1 C 21.529 0.000 . 139 14 14 VAL CG2 C 20.897 0.000 . 140 14 14 VAL N N 119.990 0.000 . 141 15 15 CYS H H 8.245 0.002 . 142 15 15 CYS HA H 4.929 0.005 . 143 15 15 CYS HB2 H 2.913 0.007 . 144 15 15 CYS HB3 H 1.868 0.005 . 145 15 15 CYS CA C 56.967 0.000 . 146 15 15 CYS N N 127.964 0.000 . 147 16 16 GLY H H 8.626 0.004 . 148 16 16 GLY HA2 H 3.705 0.012 . 149 16 16 GLY HA3 H 4.404 0.007 . 150 16 16 GLY CA C 44.758 0.002 . 151 16 16 GLY N N 114.247 0.000 . 152 17 17 ASN H H 7.334 0.003 . 153 17 17 ASN HA H 4.867 0.006 . 154 17 17 ASN HB2 H 2.818 0.007 . 155 17 17 ASN HB3 H 3.035 0.006 . 156 17 17 ASN HD21 H 7.111 0.002 . 157 17 17 ASN HD22 H 7.893 0.001 . 158 17 17 ASN CA C 52.370 0.000 . 159 17 17 ASN N N 118.551 0.000 . 160 17 17 ASN ND2 N 113.214 0.000 . 161 18 18 ASN H H 9.004 0.001 . 162 18 18 ASN HA H 4.246 0.003 . 163 18 18 ASN HB2 H 3.139 0.002 . 164 18 18 ASN HB3 H 2.721 0.002 . 165 18 18 ASN HD21 H 7.043 0.002 . 166 18 18 ASN HD22 H 7.625 0.002 . 167 18 18 ASN N N 125.543 0.000 . 168 18 18 ASN ND2 N 112.955 0.008 . 169 19 19 ASN H H 8.453 0.003 . 170 19 19 ASN HA H 4.396 0.007 . 171 19 19 ASN HB2 H 2.815 0.012 . 172 19 19 ASN HB3 H 2.908 0.005 . 173 19 19 ASN HD21 H 7.109 0.003 . 174 19 19 ASN HD22 H 7.751 0.003 . 175 19 19 ASN CA C 59.394 0.000 . 176 19 19 ASN CB C 38.153 0.028 . 177 19 19 ASN N N 117.817 0.000 . 178 19 19 ASN ND2 N 113.510 0.025 . 179 20 20 ALA H H 8.002 0.003 . 180 20 20 ALA HA H 4.317 0.003 . 181 20 20 ALA HB H 1.770 0.003 . 182 20 20 ALA CA C 54.918 0.000 . 183 20 20 ALA CB C 18.471 0.000 . 184 20 20 ALA N N 122.828 0.000 . 185 21 21 CYS H H 7.273 0.004 . 186 21 21 CYS HA H 4.173 0.009 . 187 21 21 CYS HB2 H 2.200 0.006 . 188 21 21 CYS HB3 H 2.088 0.007 . 189 21 21 CYS CA C 58.180 0.000 . 190 21 21 CYS CB C 36.910 0.010 . 191 21 21 CYS N N 118.495 0.000 . 192 22 22 LYS H H 8.368 0.006 . 193 22 22 LYS HA H 3.202 0.008 . 194 22 22 LYS HB2 H 1.924 0.011 . 195 22 22 LYS HB3 H 1.924 0.011 . 196 22 22 LYS HG2 H 1.220 0.011 . 197 22 22 LYS HG3 H 1.304 0.007 . 198 22 22 LYS HD2 H 1.732 0.000 . 199 22 22 LYS HD3 H 1.732 0.000 . 200 22 22 LYS HE2 H 3.037 0.000 . 201 22 22 LYS HE3 H 3.037 0.000 . 202 22 22 LYS CA C 60.718 0.000 . 203 22 22 LYS CG C 25.174 0.024 . 204 22 22 LYS CE C 42.141 0.000 . 205 22 22 LYS N N 120.732 0.000 . 206 23 23 ASN H H 8.311 0.002 . 207 23 23 ASN HA H 4.403 0.003 . 208 23 23 ASN HB2 H 2.887 0.003 . 209 23 23 ASN HB3 H 2.798 0.003 . 210 23 23 ASN HD21 H 6.884 0.002 . 211 23 23 ASN HD22 H 7.591 0.001 . 212 23 23 ASN CA C 56.202 0.000 . 213 23 23 ASN N N 114.540 0.000 . 214 23 23 ASN ND2 N 111.914 0.002 . 215 24 24 GLN H H 8.206 0.003 . 216 24 24 GLN HA H 4.120 0.004 . 217 24 24 GLN HB2 H 2.385 0.010 . 218 24 24 GLN HB3 H 2.586 0.010 . 219 24 24 GLN HG2 H 2.530 0.009 . 220 24 24 GLN HG3 H 2.590 0.007 . 221 24 24 GLN HE21 H 6.579 0.002 . 222 24 24 GLN HE22 H 7.813 0.000 . 223 24 24 GLN CA C 60.733 0.000 . 224 24 24 GLN CB C 28.107 0.034 . 225 24 24 GLN CG C 34.198 0.000 . 226 24 24 GLN N N 121.346 0.000 . 227 24 24 GLN NE2 N 110.340 0.016 . 228 25 25 CYS H H 8.745 0.003 . 229 25 25 CYS HA H 4.226 0.009 . 230 25 25 CYS HB2 H 2.528 0.010 . 231 25 25 CYS HB3 H 2.878 0.002 . 232 25 25 CYS CA C 57.322 0.000 . 233 25 25 CYS CB C 36.914 0.028 . 234 26 26 ILE H H 8.185 0.005 . 235 26 26 ILE HA H 3.838 0.006 . 236 26 26 ILE HB H 1.724 0.003 . 237 26 26 ILE HG12 H 0.813 0.003 . 238 26 26 ILE HG13 H 1.449 0.003 . 239 26 26 ILE HG2 H 0.892 0.006 . 240 26 26 ILE HD1 H 0.814 0.003 . 241 26 26 ILE CA C 65.135 0.000 . 242 26 26 ILE CB C 39.427 0.000 . 243 26 26 ILE CG1 C 28.011 0.005 . 244 26 26 ILE CG2 C 16.526 0.000 . 245 26 26 ILE CD1 C 14.847 0.000 . 246 26 26 ILE N N 119.656 0.000 . 247 27 27 ARG H H 8.684 0.002 . 248 27 27 ARG HA H 4.130 0.002 . 249 27 27 ARG HB2 H 1.909 0.005 . 250 27 27 ARG HB3 H 1.995 0.004 . 251 27 27 ARG HG2 H 1.654 0.005 . 252 27 27 ARG HG3 H 1.814 0.005 . 253 27 27 ARG HD2 H 3.192 0.005 . 254 27 27 ARG HD3 H 3.255 0.007 . 255 27 27 ARG HE H 7.305 0.002 . 256 27 27 ARG CA C 59.547 0.000 . 257 27 27 ARG CB C 31.079 0.008 . 258 27 27 ARG CD C 43.349 0.005 . 259 27 27 ARG N N 118.058 0.000 . 260 28 28 LEU H H 8.567 0.002 . 261 28 28 LEU HA H 4.708 0.005 . 262 28 28 LEU HB2 H 1.670 0.004 . 263 28 28 LEU HB3 H 2.196 0.001 . 264 28 28 LEU HG H 1.769 0.007 . 265 28 28 LEU HD1 H 0.996 0.004 . 266 28 28 LEU HD2 H 0.924 0.007 . 267 28 28 LEU CA C 55.662 0.000 . 268 28 28 LEU CB C 42.791 0.063 . 269 28 28 LEU CG C 27.852 0.000 . 270 28 28 LEU CD1 C 24.946 0.000 . 271 28 28 LEU CD2 C 22.664 0.000 . 272 28 28 LEU N N 114.032 0.000 . 273 29 29 GLU H H 7.026 0.004 . 274 29 29 GLU HA H 4.820 0.004 . 275 29 29 GLU HB2 H 2.651 0.006 . 276 29 29 GLU HB3 H 2.761 0.003 . 277 29 29 GLU HG2 H 2.283 0.009 . 278 29 29 GLU HG3 H 2.375 0.006 . 279 29 29 GLU CB C 30.031 0.035 . 280 29 29 GLU CG C 38.455 0.002 . 281 30 30 LYS H H 7.477 0.004 . 282 30 30 LYS HA H 4.236 0.003 . 283 30 30 LYS HB2 H 2.152 0.005 . 284 30 30 LYS HB3 H 2.246 0.004 . 285 30 30 LYS HG2 H 1.430 0.005 . 286 30 30 LYS HG3 H 1.429 0.005 . 287 30 30 LYS HD2 H 1.725 0.008 . 288 30 30 LYS HD3 H 1.738 0.005 . 289 30 30 LYS HE2 H 3.059 0.003 . 290 30 30 LYS HE3 H 3.059 0.003 . 291 30 30 LYS HZ H 7.553 0.000 . 292 30 30 LYS CA C 57.254 0.000 . 293 30 30 LYS CB C 28.627 0.014 . 294 30 30 LYS CG C 25.243 0.000 . 295 30 30 LYS CD C 26.745 0.000 . 296 30 30 LYS N N 112.428 0.000 . 297 31 31 ALA H H 7.925 0.001 . 298 31 31 ALA HA H 3.988 0.008 . 299 31 31 ALA HB H 0.813 0.003 . 300 31 31 ALA CA C 56.504 0.000 . 301 31 31 ALA CB C 21.065 0.000 . 302 31 31 ALA N N 120.385 0.000 . 303 32 32 ARG H H 8.238 0.002 . 304 32 32 ARG HA H 4.465 0.008 . 305 32 32 ARG HB2 H 1.617 0.006 . 306 32 32 ARG HB3 H 1.810 0.014 . 307 32 32 ARG HG2 H 1.695 0.007 . 308 32 32 ARG HG3 H 1.756 0.000 . 309 32 32 ARG HD2 H 3.246 0.011 . 310 32 32 ARG HD3 H 3.248 0.007 . 311 32 32 ARG HE H 7.451 0.006 . 312 32 32 ARG CA C 55.425 0.000 . 313 32 32 ARG CB C 31.652 0.022 . 314 32 32 ARG CD C 42.153 0.015 . 315 32 32 ARG N N 113.732 0.000 . 316 33 33 HIS H H 7.678 0.002 . 317 33 33 HIS HA H 4.611 0.011 . 318 33 33 HIS HB2 H 2.417 0.004 . 319 33 33 HIS HB3 H 3.106 0.012 . 320 33 33 HIS HD2 H 5.918 0.002 . 321 33 33 HIS HE1 H 7.757 0.003 . 322 33 33 HIS CA C 54.675 0.000 . 323 33 33 HIS CB C 32.706 0.000 . 324 33 33 HIS CD2 C 118.843 0.000 . 325 33 33 HIS CE1 C 139.201 0.000 . 326 33 33 HIS N N 113.719 0.000 . 327 34 34 GLY H H 6.313 0.004 . 328 34 34 GLY HA2 H 3.847 0.012 . 329 34 34 GLY HA3 H 5.293 0.006 . 330 34 34 GLY CA C 46.560 0.054 . 331 34 34 GLY N N 110.099 0.000 . 332 35 35 SER H H 9.047 0.002 . 333 35 35 SER HA H 4.127 0.013 . 334 35 35 SER HB2 H 3.725 0.000 . 335 35 35 SER HB3 H 3.725 0.000 . 336 35 35 SER CA C 58.325 0.000 . 337 35 35 SER CB C 64.988 0.000 . 338 35 35 SER N N 113.340 0.000 . 339 36 36 CYS H H 8.551 0.003 . 340 36 36 CYS HA H 5.487 0.004 . 341 36 36 CYS HB2 H 2.755 0.008 . 342 36 36 CYS HB3 H 2.850 0.004 . 343 36 36 CYS CA C 51.982 0.000 . 344 36 36 CYS CB C 36.289 0.006 . 345 36 36 CYS N N 120.662 0.000 . 346 37 37 ASN H H 9.115 0.002 . 347 37 37 ASN HA H 4.958 0.010 . 348 37 37 ASN HB2 H 2.751 0.003 . 349 37 37 ASN HB3 H 2.751 0.003 . 350 37 37 ASN CA C 51.227 0.000 . 351 37 37 ASN N N 121.719 0.000 . 352 38 38 TYR H H 8.770 0.004 . 353 38 38 TYR HA H 4.252 0.004 . 354 38 38 TYR HB2 H 2.578 0.012 . 355 38 38 TYR HB3 H 3.030 0.010 . 356 38 38 TYR HD1 H 6.601 0.011 . 357 38 38 TYR HD2 H 6.601 0.011 . 358 38 38 TYR HE1 H 6.695 0.010 . 359 38 38 TYR HE2 H 6.695 0.010 . 360 38 38 TYR CB C 37.960 0.042 . 361 38 38 TYR CD1 C 132.553 0.000 . 362 38 38 TYR CD2 C 132.553 0.000 . 363 38 38 TYR CE1 C 117.713 0.000 . 364 38 38 TYR CE2 C 117.713 0.000 . 365 38 38 TYR N N 121.468 0.000 . 366 39 39 VAL H H 7.708 0.003 . 367 39 39 VAL HA H 3.899 0.007 . 368 39 39 VAL HB H 1.888 0.006 . 369 39 39 VAL HG1 H 0.872 0.004 . 370 39 39 VAL HG2 H 0.871 0.003 . 371 39 39 VAL CA C 61.802 0.000 . 372 39 39 VAL CB C 32.993 0.000 . 373 39 39 VAL CG1 C 21.162 0.000 . 374 39 39 VAL CG2 C 20.240 0.000 . 375 39 39 VAL N N 128.297 0.000 . 376 40 40 PHE H H 8.445 0.002 . 377 40 40 PHE HA H 3.968 0.005 . 378 40 40 PHE HB2 H 2.891 0.007 . 379 40 40 PHE HB3 H 3.019 0.006 . 380 40 40 PHE HD1 H 7.304 0.006 . 381 40 40 PHE HD2 H 7.304 0.006 . 382 40 40 PHE HE1 H 7.419 0.005 . 383 40 40 PHE HE2 H 7.419 0.005 . 384 40 40 PHE CD1 C 132.180 0.000 . 385 40 40 PHE CD2 C 132.180 0.000 . 386 40 40 PHE CE1 C 132.347 0.000 . 387 40 40 PHE CE2 C 132.347 0.000 . 388 40 40 PHE N N 125.402 0.000 . 389 41 41 PRO HA H 3.875 0.003 . 390 41 41 PRO HB2 H 1.980 0.006 . 391 41 41 PRO HB3 H 1.018 0.022 . 392 41 41 PRO HG2 H 1.504 0.004 . 393 41 41 PRO HG3 H 1.712 0.004 . 394 41 41 PRO HD2 H 3.281 0.009 . 395 41 41 PRO HD3 H 3.356 0.002 . 396 41 41 PRO CA C 64.282 0.000 . 397 41 41 PRO CB C 33.413 0.007 . 398 41 41 PRO CG C 24.013 0.024 . 399 41 41 PRO CD C 49.066 0.049 . 400 42 42 ALA H H 8.286 0.003 . 401 42 42 ALA HA H 4.752 0.008 . 402 42 42 ALA HB H 1.326 0.003 . 403 42 42 ALA CA C 51.325 0.000 . 404 42 42 ALA CB C 22.128 0.000 . 405 42 42 ALA N N 128.282 0.000 . 406 43 43 HIS H H 8.656 0.004 . 407 43 43 HIS HA H 4.942 0.007 . 408 43 43 HIS HB2 H 3.163 0.013 . 409 43 43 HIS HB3 H 3.309 0.009 . 410 43 43 HIS HD2 H 7.327 0.002 . 411 43 43 HIS HE1 H 8.274 0.000 . 412 43 43 HIS CA C 55.599 0.000 . 413 43 43 HIS CB C 29.310 0.023 . 414 43 43 HIS CD2 C 119.827 0.000 . 415 43 43 HIS CE1 C 136.296 0.000 . 416 43 43 HIS N N 118.357 0.000 . 417 44 44 LYS H H 8.786 0.003 . 418 44 44 LYS HA H 4.662 0.003 . 419 44 44 LYS HB2 H 1.884 0.003 . 420 44 44 LYS HB3 H 1.542 0.008 . 421 44 44 LYS HG2 H 1.409 0.004 . 422 44 44 LYS HG3 H 1.510 0.008 . 423 44 44 LYS HD2 H 1.670 0.002 . 424 44 44 LYS HD3 H 1.670 0.001 . 425 44 44 LYS HE2 H 2.954 0.006 . 426 44 44 LYS HE3 H 2.954 0.006 . 427 44 44 LYS HZ H 7.651 0.006 . 428 44 44 LYS CA C 54.715 0.000 . 429 44 44 LYS CB C 35.890 0.039 . 430 44 44 LYS CD C 28.929 0.000 . 431 44 44 LYS CE C 41.793 0.000 . 432 44 44 LYS N N 124.500 0.000 . 433 45 45 CYS H H 9.194 0.002 . 434 45 45 CYS HA H 4.720 0.007 . 435 45 45 CYS HB2 H 1.590 0.009 . 436 45 45 CYS HB3 H 2.200 0.005 . 437 45 45 CYS CB C 35.576 0.069 . 438 45 45 CYS N N 120.407 0.000 . 439 46 46 ILE H H 8.734 0.005 . 440 46 46 ILE HA H 4.207 0.009 . 441 46 46 ILE HB H 2.093 0.002 . 442 46 46 ILE HG12 H 1.287 0.005 . 443 46 46 ILE HG13 H 1.548 0.005 . 444 46 46 ILE HG2 H 0.450 0.004 . 445 46 46 ILE HD1 H 0.597 0.003 . 446 46 46 ILE CA C 59.294 0.000 . 447 46 46 ILE CB C 37.466 0.000 . 448 46 46 ILE CG1 C 27.008 0.082 . 449 46 46 ILE CG2 C 17.707 0.000 . 450 46 46 ILE CD1 C 9.536 0.000 . 451 47 47 CYS H H 8.575 0.004 . 452 47 47 CYS HA H 5.382 0.003 . 453 47 47 CYS HB2 H 2.746 0.005 . 454 47 47 CYS HB3 H 3.007 0.002 . 455 47 47 CYS CA C 51.196 0.000 . 456 47 47 CYS N N 120.379 0.000 . 457 48 48 TYR H H 7.991 0.002 . 458 48 48 TYR HA H 5.304 0.005 . 459 48 48 TYR HB2 H 2.677 0.006 . 460 48 48 TYR HB3 H 2.488 0.003 . 461 48 48 TYR HD1 H 6.746 0.003 . 462 48 48 TYR HD2 H 6.746 0.003 . 463 48 48 TYR HE1 H 6.713 0.000 . 464 48 48 TYR HE2 H 6.713 0.000 . 465 48 48 TYR CA C 56.650 0.000 . 466 48 48 TYR CB C 40.802 0.019 . 467 48 48 TYR CD1 C 132.348 0.000 . 468 48 48 TYR CD2 C 132.348 0.000 . 469 48 48 TYR CE1 C 118.653 0.000 . 470 48 48 TYR CE2 C 118.653 0.000 . 471 48 48 TYR N N 117.509 0.000 . 472 49 49 PHE H H 9.213 0.002 . 473 49 49 PHE HA H 4.938 0.004 . 474 49 49 PHE HB2 H 3.287 0.001 . 475 49 49 PHE HB3 H 2.691 0.003 . 476 49 49 PHE HD1 H 7.216 0.001 . 477 49 49 PHE HD2 H 7.216 0.001 . 478 49 49 PHE HE1 H 7.425 0.010 . 479 49 49 PHE HE2 H 7.425 0.010 . 480 49 49 PHE CA C 55.712 0.000 . 481 49 49 PHE CD1 C 131.871 0.000 . 482 49 49 PHE CD2 C 131.871 0.000 . 483 49 49 PHE CE1 C 131.755 0.000 . 484 49 49 PHE CE2 C 131.755 0.000 . 485 49 49 PHE N N 121.950 0.000 . 486 50 50 PRO HA H 4.870 0.007 . 487 50 50 PRO HB2 H 2.376 0.006 . 488 50 50 PRO HB3 H 2.109 0.003 . 489 50 50 PRO HG2 H 1.944 0.006 . 490 50 50 PRO HG3 H 2.376 0.003 . 491 50 50 PRO HD2 H 3.804 0.007 . 492 50 50 PRO HD3 H 4.110 0.005 . 493 50 50 PRO CA C 63.696 0.000 . 494 50 50 PRO CB C 31.919 0.049 . 495 50 50 PRO CG C 28.048 0.008 . 496 50 50 PRO CD C 51.025 0.057 . 497 51 51 CYS H H 8.354 0.001 . 498 51 51 CYS HA H 4.548 0.003 . 499 51 51 CYS HB2 H 3.377 0.006 . 500 51 51 CYS HB3 H 3.197 0.004 . 501 51 51 CYS CA C 56.585 0.000 . 502 51 51 CYS N N 126.457 0.000 . stop_ save_