data_19729 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF HEN EGG BETA-DEFENSIN GALLIN (CHICKEN OVO-DEFENSIN) ; _BMRB_accession_number 19729 _BMRB_flat_file_name bmr19729.str _Entry_type original _Submission_date 2014-01-10 _Accession_date 2014-01-10 _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 Landon C. . . 2 Meudal H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 253 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-30 update BMRB 'update entry citation' 2014-01-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title '3D NMR structure of hen egg gallin (chicken ovo-defensin) reveals a new variation of the beta-defensin fold.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24443564 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Herve Virginie . . 2 Meudal Herve . . 3 Labas Valerie . . 4 'Rehault Godbert' Sophie . . 5 Gautron Joel . . 6 Berges Magali . . 7 Guyot Nicolas . . 8 Delmas Agnes F. . 9 Nys Yves . . 10 Landon Celine . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HEN EGG BETA-DEFENSIN GALLIN (CHICKEN OVO-DEFENSIN)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GALLIN PROTEIN' $GALLIN_PROTEIN 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_GALLIN_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GALLIN_PROTEIN _Molecular_mass 4738.724 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; LVLKYCPKIGYCSNTCSKTQ IWATSHGCKMYCCLPASWKW K ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 VAL 3 LEU 4 LYS 5 TYR 6 CYS 7 PRO 8 LYS 9 ILE 10 GLY 11 TYR 12 CYS 13 SER 14 ASN 15 THR 16 CYS 17 SER 18 LYS 19 THR 20 GLN 21 ILE 22 TRP 23 ALA 24 THR 25 SER 26 HIS 27 GLY 28 CYS 29 LYS 30 MET 31 TYR 32 CYS 33 CYS 34 LEU 35 PRO 36 ALA 37 SER 38 TRP 39 LYS 40 TRP 41 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 17823 entity 100.00 41 100.00 100.00 4.69e-20 PDB 2MJK "Nmr Structure Of Hen Egg Beta-defensin Gallin (chicken Ovo-defensin)" 100.00 41 100.00 100.00 4.69e-20 EMBL CBE70275 "Gallin protein precursor, partial [Gallus gallus]" 100.00 43 100.00 100.00 4.75e-20 EMBL CBE70276 "Gallin protein precursor, partial [Gallus gallus]" 100.00 43 100.00 100.00 4.75e-20 EMBL CBE70277 "Gallin protein precursor, partial [Gallus gallus]" 100.00 43 100.00 100.00 4.75e-20 EMBL CBE70278 "Gallin protein precursor [Gallus gallus]" 100.00 63 100.00 100.00 1.23e-20 EMBL CBE70279 "Gallin protein precursor [Gallus gallus]" 100.00 63 100.00 100.00 1.23e-20 REF XP_429907 "PREDICTED: uncharacterized protein LOC422030 [Gallus gallus]" 100.00 174 100.00 100.00 7.72e-21 REF XP_429908 "PREDICTED: uncharacterized protein LOC422031 [Gallus gallus]" 100.00 112 100.00 100.00 1.04e-20 REF XP_429909 "PREDICTED: uncharacterized protein LOC422032 [Gallus gallus]" 100.00 91 97.56 100.00 2.22e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GALLIN_PROTEIN chicken 9031 Eukaryota Metazoa Gallus gallus 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 $GALLIN_PROTEIN 'chemical synthesis' . . . . . 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 $GALLIN_PROTEIN 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 $GALLIN_PROTEIN 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA1.1 _Saveframe_category software _Name ARIA1.1 _Version . loop_ _Vendor _Address _Electronic_address 'LINGE, O'DONOGHUE' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 . mM pH 5.5 . pH pressure 1 . atm temperature 293 . 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 water H 1 protons ppm 4.8 internal direct . . . 1.0 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'GALLIN PROTEIN' _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 LEU HA H 3.979 0.01 1 2 1 1 LEU HB2 H 1.586 0.01 2 3 1 1 LEU HB3 H 1.691 0.01 2 4 1 1 LEU HG H 1.430 0.01 1 5 1 1 LEU HD1 H 0.870 0.01 2 6 1 1 LEU HD2 H 0.840 0.01 2 7 2 2 VAL H H 8.658 0.01 1 8 2 2 VAL HA H 4.431 0.01 1 9 2 2 VAL HB H 1.868 0.01 1 10 2 2 VAL HG1 H 0.697 0.01 2 11 2 2 VAL HG2 H 0.869 0.01 2 12 3 3 LEU H H 8.823 0.01 1 13 3 3 LEU HA H 4.592 0.01 1 14 3 3 LEU HB2 H 1.450 0.01 2 15 3 3 LEU HB3 H 1.655 0.01 4 16 3 3 LEU HG H 1.655 0.01 4 17 3 3 LEU HD1 H 0.936 0.01 2 18 3 3 LEU HD2 H 0.696 0.01 2 19 4 4 LYS H H 8.943 0.01 1 20 4 4 LYS HA H 3.989 0.01 1 21 4 4 LYS HB2 H 1.733 0.01 2 22 4 4 LYS HB3 H 1.858 0.01 2 23 4 4 LYS HG2 H 1.415 0.01 2 24 4 4 LYS HG3 H 1.415 0.01 2 25 4 4 LYS HD2 H 1.548 0.01 2 26 4 4 LYS HD3 H 1.548 0.01 2 27 4 4 LYS HE2 H 3.023 0.01 2 28 4 4 LYS HE3 H 3.023 0.01 2 29 5 5 TYR H H 7.196 0.01 1 30 5 5 TYR HA H 4.649 0.01 1 31 5 5 TYR HB2 H 2.851 0.01 2 32 5 5 TYR HB3 H 3.199 0.01 2 33 5 5 TYR HD1 H 6.844 0.01 4 34 5 5 TYR HD2 H 6.844 0.01 4 35 5 5 TYR HE1 H 6.844 0.01 4 36 5 5 TYR HE2 H 6.844 0.01 4 37 6 6 CYS H H 9.152 0.01 1 38 6 6 CYS HA H 5.044 0.01 1 39 6 6 CYS HB2 H 2.791 0.01 2 40 6 6 CYS HB3 H 3.138 0.01 2 41 7 7 PRO HA H 4.524 0.01 2 42 7 7 PRO HB2 H 1.879 0.01 2 43 7 7 PRO HB3 H 2.471 0.01 2 44 7 7 PRO HG2 H 1.414 0.01 2 45 7 7 PRO HG3 H 1.754 0.01 2 46 7 7 PRO HD2 H 3.234 0.01 2 47 7 7 PRO HD3 H 4.079 0.01 2 48 8 8 LYS H H 8.703 0.01 1 49 8 8 LYS HA H 4.143 0.01 1 50 8 8 LYS HB2 H 1.933 0.01 2 51 8 8 LYS HB3 H 1.933 0.01 2 52 8 8 LYS HG2 H 1.588 0.01 2 53 8 8 LYS HG3 H 1.588 0.01 2 54 8 8 LYS HD2 H 1.719 0.01 2 55 8 8 LYS HD3 H 1.719 0.01 2 56 8 8 LYS HE2 H 3.038 0.01 2 57 8 8 LYS HE3 H 3.038 0.01 2 58 9 9 ILE H H 7.171 0.01 1 59 9 9 ILE HA H 4.341 0.01 1 60 9 9 ILE HB H 2.025 0.01 1 61 9 9 ILE HG12 H 1.337 0.01 2 62 9 9 ILE HG13 H 1.337 0.01 2 63 9 9 ILE HG2 H 0.871 0.01 1 64 9 9 ILE HD1 H 0.977 0.01 1 65 10 10 GLY H H 8.237 0.01 1 66 10 10 GLY HA2 H 3.257 0.01 2 67 10 10 GLY HA3 H 4.655 0.01 2 68 11 11 TYR H H 7.230 0.01 1 69 11 11 TYR HA H 4.767 0.01 1 70 11 11 TYR HB2 H 2.862 0.01 2 71 11 11 TYR HB3 H 3.129 0.01 2 72 11 11 TYR HD1 H 6.837 0.01 3 73 11 11 TYR HD2 H 6.837 0.01 3 74 11 11 TYR HE1 H 6.724 0.01 3 75 11 11 TYR HE2 H 6.724 0.01 3 76 12 12 CYS H H 8.956 0.01 1 77 12 12 CYS HA H 5.897 0.01 1 78 12 12 CYS HB2 H 2.774 0.01 2 79 12 12 CYS HB3 H 3.431 0.01 2 80 13 13 SER HA H 4.692 0.01 1 81 13 13 SER HB2 H 3.771 0.01 2 82 13 13 SER HB3 H 3.924 0.01 2 83 14 14 ASN H H 8.721 0.01 1 84 14 14 ASN HA H 4.757 0.01 1 85 14 14 ASN HB2 H 2.983 0.01 2 86 14 14 ASN HB3 H 2.983 0.01 2 87 14 14 ASN HD21 H 7.733 0.01 2 88 14 14 ASN HD22 H 6.980 0.01 2 89 15 15 THR H H 7.640 0.01 1 90 15 15 THR HA H 4.111 0.01 1 91 15 15 THR HB H 4.046 0.01 1 92 15 15 THR HG2 H 1.237 0.01 1 93 16 16 CYS H H 4.379 0.01 1 94 16 16 CYS HA H 4.858 0.01 1 95 16 16 CYS HB2 H -0.488 0.01 2 96 16 16 CYS HB3 H 2.730 0.01 2 97 17 17 SER H H 8.375 0.01 1 98 17 17 SER HA H 4.639 0.01 1 99 17 17 SER HB2 H 3.782 0.01 2 100 17 17 SER HB3 H 4.076 0.01 2 101 18 18 LYS H H 8.794 0.01 1 102 18 18 LYS HA H 4.406 0.01 1 103 18 18 LYS HB2 H 2.011 0.01 2 104 18 18 LYS HB3 H 2.011 0.01 2 105 18 18 LYS HG2 H 1.639 0.01 2 106 18 18 LYS HG3 H 1.639 0.01 2 107 18 18 LYS HD2 H 1.754 0.01 2 108 18 18 LYS HD3 H 1.754 0.01 2 109 18 18 LYS HE2 H 3.060 0.01 2 110 18 18 LYS HE3 H 3.060 0.01 2 111 19 19 THR H H 8.057 0.01 1 112 19 19 THR HA H 4.471 0.01 1 113 19 19 THR HB H 4.586 0.01 1 114 19 19 THR HG2 H 1.227 0.01 1 115 20 20 GLN H H 7.264 0.01 1 116 20 20 GLN HA H 4.577 0.01 1 117 20 20 GLN HB2 H 1.844 0.01 2 118 20 20 GLN HB3 H 1.925 0.01 2 119 20 20 GLN HG2 H 2.253 0.01 2 120 20 20 GLN HG3 H 2.374 0.01 2 121 20 20 GLN HE21 H 7.642 0.01 2 122 20 20 GLN HE22 H 6.991 0.01 2 123 21 21 ILE H H 9.161 0.01 1 124 21 21 ILE HA H 4.267 0.01 1 125 21 21 ILE HB H 1.707 0.01 1 126 21 21 ILE HG12 H 1.289 0.01 2 127 21 21 ILE HG13 H 1.643 0.01 2 128 21 21 ILE HG2 H 0.967 0.01 1 129 21 21 ILE HD1 H 1.114 0.01 1 130 22 22 TRP H H 9.220 0.01 1 131 22 22 TRP HA H 4.894 0.01 1 132 22 22 TRP HB2 H 2.534 0.01 2 133 22 22 TRP HB3 H 2.979 0.01 2 134 22 22 TRP HD1 H 7.370 0.01 1 135 22 22 TRP HE1 H 9.569 0.01 1 136 22 22 TRP HE3 H 5.686 0.01 1 137 22 22 TRP HZ2 H 7.281 0.01 1 138 22 22 TRP HZ3 H 6.925 0.01 1 139 22 22 TRP HH2 H 7.225 0.01 1 140 23 23 ALA H H 8.124 0.01 1 141 23 23 ALA HA H 4.857 0.01 1 142 23 23 ALA HB H 1.400 0.01 1 143 24 24 THR H H 8.577 0.01 1 144 24 24 THR HA H 4.686 0.01 1 145 24 24 THR HB H 4.214 0.01 1 146 24 24 THR HG2 H 1.257 0.01 1 147 25 25 SER H H 9.536 0.01 1 148 25 25 SER HA H 5.093 0.01 1 149 25 25 SER HB2 H 3.172 0.01 2 150 25 25 SER HB3 H 3.370 0.01 2 151 26 26 HIS H H 7.845 0.01 1 152 26 26 HIS HA H 4.497 0.01 1 153 26 26 HIS HB2 H 3.190 0.01 2 154 26 26 HIS HB3 H 3.251 0.01 2 155 27 27 GLY HA2 H 3.717 0.01 2 156 27 27 GLY HA3 H 4.121 0.01 2 157 28 28 CYS H H 7.329 0.01 1 158 28 28 CYS HA H 5.139 0.01 1 159 28 28 CYS HB2 H 2.582 0.01 2 160 28 28 CYS HB3 H 3.024 0.01 2 161 29 29 LYS H H 9.020 0.01 1 162 29 29 LYS HA H 4.061 0.01 1 163 29 29 LYS HB2 H 1.784 0.01 2 164 29 29 LYS HB3 H 1.784 0.01 2 165 29 29 LYS HG2 H 1.413 0.01 2 166 29 29 LYS HG3 H 1.490 0.01 2 167 29 29 LYS HD2 H 1.684 0.01 2 168 29 29 LYS HD3 H 1.684 0.01 2 169 29 29 LYS HE2 H 2.990 0.01 2 170 29 29 LYS HE3 H 2.990 0.01 2 171 30 30 MET HA H 4.501 0.01 1 172 30 30 MET HB2 H 1.910 0.01 2 173 30 30 MET HB3 H 1.910 0.01 2 174 30 30 MET HG2 H 2.364 0.01 2 175 30 30 MET HG3 H 2.364 0.01 2 176 30 30 MET HE H 2.080 0.01 1 177 31 31 TYR H H 7.863 0.01 1 178 31 31 TYR HA H 5.115 0.01 1 179 31 31 TYR HB2 H 2.516 0.01 2 180 31 31 TYR HB3 H 2.804 0.01 2 181 31 31 TYR HD1 H 7.001 0.01 4 182 31 31 TYR HD2 H 7.001 0.01 4 183 31 31 TYR HE1 H 7.001 0.01 4 184 31 31 TYR HE2 H 7.001 0.01 4 185 32 32 CYS H H 8.876 0.01 1 186 32 32 CYS HA H 4.880 0.01 1 187 32 32 CYS HB2 H 2.266 0.01 2 188 32 32 CYS HB3 H 2.828 0.01 2 189 33 33 CYS H H 8.657 0.01 1 190 33 33 CYS HA H 4.890 0.01 1 191 33 33 CYS HB2 H 1.461 0.01 2 192 33 33 CYS HB3 H 2.361 0.01 2 193 34 34 LEU H H 8.783 0.01 1 194 34 34 LEU HA H 4.703 0.01 1 195 34 34 LEU HB2 H 1.005 0.01 2 196 34 34 LEU HB3 H 1.295 0.01 2 197 34 34 LEU HG H 1.227 0.01 1 198 34 34 LEU HD1 H -0.027 0.01 2 199 34 34 LEU HD2 H -0.272 0.01 2 200 35 35 PRO HA H 4.621 0.01 1 201 35 35 PRO HB2 H 2.086 0.01 2 202 35 35 PRO HB3 H 2.510 0.01 2 203 35 35 PRO HG2 H 2.161 0.01 2 204 35 35 PRO HG3 H 2.161 0.01 2 205 35 35 PRO HD2 H 3.294 0.01 2 206 35 35 PRO HD3 H 3.788 0.01 2 207 36 36 ALA H H 8.623 0.01 1 208 36 36 ALA HA H 4.172 0.01 1 209 36 36 ALA HB H 1.529 0.01 1 210 37 37 SER H H 7.771 0.01 1 211 37 37 SER HA H 4.281 0.01 1 212 37 37 SER HB2 H 3.847 0.01 2 213 37 37 SER HB3 H 4.110 0.01 2 214 38 38 TRP H H 8.073 0.01 1 215 38 38 TRP HA H 4.217 0.01 1 216 38 38 TRP HB2 H 3.183 0.01 2 217 38 38 TRP HB3 H 3.256 0.01 2 218 38 38 TRP HD1 H 6.874 0.01 1 219 38 38 TRP HE1 H 9.614 0.01 1 220 38 38 TRP HE3 H 7.376 0.01 1 221 38 38 TRP HZ2 H 7.346 0.01 1 222 38 38 TRP HZ3 H 6.916 0.01 1 223 38 38 TRP HH2 H 7.072 0.01 1 224 39 39 LYS H H 7.190 0.01 1 225 39 39 LYS HA H 4.059 0.01 1 226 39 39 LYS HB2 H 1.365 0.01 2 227 39 39 LYS HB3 H 1.365 0.01 2 228 39 39 LYS HG2 H 1.164 0.01 2 229 39 39 LYS HG3 H 1.164 0.01 2 230 39 39 LYS HD2 H 1.519 0.01 2 231 39 39 LYS HD3 H 1.519 0.01 2 232 39 39 LYS HE2 H 2.878 0.01 2 233 39 39 LYS HE3 H 2.878 0.01 2 234 40 40 TRP H H 7.669 0.01 1 235 40 40 TRP HA H 4.202 0.01 1 236 40 40 TRP HB2 H 3.170 0.01 2 237 40 40 TRP HB3 H 3.170 0.01 2 238 40 40 TRP HD1 H 7.244 0.01 1 239 40 40 TRP HE1 H 10.216 0.01 1 240 40 40 TRP HE3 H 7.717 0.01 1 241 40 40 TRP HZ2 H 7.523 0.01 1 242 40 40 TRP HZ3 H 7.197 0.01 1 243 40 40 TRP HH2 H 7.175 0.01 1 244 41 41 LYS H H 7.297 0.01 1 245 41 41 LYS HA H 4.020 0.01 1 246 41 41 LYS HB2 H 1.634 0.01 2 247 41 41 LYS HB3 H 1.634 0.01 2 248 41 41 LYS HG2 H 1.133 0.01 2 249 41 41 LYS HG3 H 1.133 0.01 2 250 41 41 LYS HD2 H 1.543 0.01 2 251 41 41 LYS HD3 H 1.543 0.01 2 252 41 41 LYS HE2 H 2.862 0.01 2 253 41 41 LYS HE3 H 2.862 0.01 2 stop_ save_