data_17547 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif ; _BMRB_accession_number 17547 _BMRB_flat_file_name bmr17547.str _Entry_type original _Submission_date 2011-03-23 _Accession_date 2011-03-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'novel antimicrobial peptide from seeds of Triticum kiharae Dorof. et Migusch' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Balashova Tamara A. . 2 Vassilevski Alexander A. . 3 Odintsova Tatyana I. . 4 Grishin Eugene V. . 5 Egorov Tsezi A. . 6 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 225 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-26 original author . stop_ _Original_release_date 2011-10-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a defense peptide from wheat with a 10-cysteine motif.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21704019 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubovskii Peter V. . 2 Vassilevski Alexander A. . 3 Slavokhotova Anna A. . 4 Odintsova Tatyana I. . 5 Grishin Eugene V. . 6 Egorov Tsezi A. . 7 Arseniev Alexander S. . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 411 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14 _Page_last 18 _Year 2011 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'A novel antifungal hevein-type peptide from Triticum kiharae seeds with a unique 10-cysteine motif' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19583772 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Odintsova Tatyana I. . 2 Vassilevski Alexander A. . 3 Slavokhotova Anna A. . 4 Musolyamov Alexander K. . 5 Finkina Ekaterina I. . 6 Khadeeva Natalia V. . 7 Rogozhin Eugene A. . 8 Korostyleva Tatyana V. . 9 Pukhalsky Vitalii A. . 10 Grishin Eugene V. . 11 Egorov Tsezi A. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full . _Journal_volume 276 _Journal_issue 15 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 4266 _Page_last 4275 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif' $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 'Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif' _Molecular_mass 4450.046 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; AQRCGDQARGAKCPNCLCCG KYGFCGSGDAYCGAGSCQSQ CRGC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLN 3 ARG 4 CYS 5 GLY 6 ASP 7 GLN 8 ALA 9 ARG 10 GLY 11 ALA 12 LYS 13 CYS 14 PRO 15 ASN 16 CYS 17 LEU 18 CYS 19 CYS 20 GLY 21 LYS 22 TYR 23 GLY 24 PHE 25 CYS 26 GLY 27 SER 28 GLY 29 ASP 30 ALA 31 TYR 32 CYS 33 GLY 34 ALA 35 GLY 36 SER 37 CYS 38 GLN 39 SER 40 GLN 41 CYS 42 ARG 43 GLY 44 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2LB7 "Hevein-Type Antifungal Peptide With A Unique 10-Cysteine Motif" 100.00 44 100.00 100.00 1.94e-19 EMBL CCD30733 "WAMP-1 [Triticum kiharae]" 100.00 116 100.00 100.00 1.59e-21 EMBL CCD30734 "WAMP-2 [Triticum kiharae]" 100.00 117 97.73 97.73 7.78e-21 EMBL CCD30735 "WAMP-1, antimicrobial peptide [Triticum kiharae]" 100.00 116 100.00 100.00 1.59e-21 EMBL CCD30736 "WAMP-2, antimicrobial peptide [Triticum kiharae]" 100.00 117 97.73 97.73 7.78e-21 EMBL CCD30738 "WAMP-4, antimicrobial peptide [Aegilops speltoides]" 100.00 116 97.73 97.73 7.85e-21 SP P85966 "RecName: Full=Antimicrobial peptide 1b; Short=WAMP-1b; AltName: Full=Antimicrobial peptide H1; Short=Tk-AMP-H1; Contains: RecNa" 100.00 45 100.00 100.00 1.69e-19 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 _Gene_mnemonic $entity wheat 376535 Eukaryota Viridiplantae Triticum kiharae 'Triticum kiharae Dorof. & Migush.' Triticum 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 . pET-32b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.0, TE=298' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.2 loop_ _Vendor _Address _Electronic_address BRUKER . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2.1-2.6 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task visualization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance-1 _Field_strength 700 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 6.0 . 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 water H 1 protons ppm 4.75 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 DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 'Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif' _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 ALA HA H 4.18949 0.00057 1 2 1 1 ALA HB H 1.66749 0.00057 1 3 2 2 GLN H H 9.15157 0.00500 1 4 2 2 GLN HA H 4.37384 0.00500 1 5 2 2 GLN HB2 H 1.87349 0.00057 2 6 2 2 GLN HB3 H 2.03849 0.00057 2 7 2 2 GLN HG2 H 2.39149 0.00057 2 8 2 2 GLN HG3 H 2.53149 0.00057 2 9 2 2 GLN HE21 H 7.55349 0.00057 2 10 2 2 GLN HE22 H 6.90149 0.00057 2 11 3 3 ARG H H 8.57848 0.00057 1 12 3 3 ARG HA H 4.93249 0.00057 1 13 3 3 ARG HB2 H 1.64949 0.00057 2 14 3 3 ARG HB3 H 1.74249 0.00057 2 15 3 3 ARG HG2 H 1.42449 0.00057 2 16 3 3 ARG HG3 H 1.42449 0.00057 2 17 3 3 ARG HD2 H 2.76149 0.00057 2 18 3 3 ARG HD3 H 3.03349 0.00057 2 19 3 3 ARG HE H 6.48249 0.00057 1 20 4 4 CYS H H 8.05614 0.00500 1 21 4 4 CYS HA H 4.71775 0.00500 1 22 4 4 CYS HB2 H 2.87249 0.00057 2 23 4 4 CYS HB3 H 3.01249 0.00057 2 24 5 5 GLY H H 8.57148 0.00057 1 25 5 5 GLY HA2 H 3.69549 0.00057 2 26 5 5 GLY HA3 H 3.74343 0.00057 2 27 6 6 ASP H H 9.32477 0.00500 1 28 6 6 ASP HA H 4.32054 0.00500 1 29 6 6 ASP HB2 H 2.82549 0.00057 2 30 6 6 ASP HB3 H 2.86149 0.00057 2 31 7 7 GLN H H 8.61642 0.00500 1 32 7 7 GLN HA H 4.30277 0.00500 1 33 7 7 GLN HB2 H 2.08849 0.00057 2 34 7 7 GLN HB3 H 2.19849 0.00057 2 35 7 7 GLN HG2 H 2.49149 0.00057 2 36 7 7 GLN HG3 H 2.63449 0.00057 2 37 7 7 GLN HE21 H 7.48949 0.00057 2 38 7 7 GLN HE22 H 6.60648 0.00057 2 39 8 8 ALA H H 7.80397 0.00500 1 40 8 8 ALA HA H 4.59087 0.00500 1 41 8 8 ALA HB H 0.97347 0.00057 1 42 9 9 ARG H H 8.67743 0.00500 1 43 9 9 ARG HA H 3.95156 0.00500 1 44 9 9 ARG HB2 H 1.83949 0.00057 2 45 9 9 ARG HB3 H 2.04149 0.00057 2 46 9 9 ARG HG2 H 1.58249 0.00057 2 47 9 9 ARG HG3 H 1.58249 0.00057 2 48 9 9 ARG HD2 H 3.20649 0.00057 2 49 9 9 ARG HD3 H 3.20649 0.00057 2 50 9 9 ARG HE H 7.17648 0.00057 1 51 10 10 GLY H H 8.41901 0.00500 1 52 10 10 GLY HA2 H 4.06028 0.00500 2 53 10 10 GLY HA3 H 3.47849 0.00057 2 54 11 11 ALA H H 7.36749 0.00057 1 55 11 11 ALA HA H 4.18849 0.00057 1 56 11 11 ALA HB H 1.45752 0.00057 1 57 12 12 LYS H H 8.50426 0.00500 1 58 12 12 LYS HA H 4.41916 0.00500 1 59 12 12 LYS HB2 H 1.72049 0.00057 2 60 12 12 LYS HB3 H 1.84449 0.00057 2 61 12 12 LYS HG2 H 1.59949 0.00057 2 62 12 12 LYS HG3 H 1.59949 0.00057 2 63 12 12 LYS HD2 H 1.42249 0.00057 2 64 12 12 LYS HD3 H 1.42249 0.00057 2 65 12 12 LYS HE2 H 3.03049 0.00057 2 66 12 12 LYS HE3 H 3.03049 0.00057 2 67 12 12 LYS HZ H 7.57149 0.00057 1 68 13 13 CYS H H 9.95449 0.00057 1 69 13 13 CYS HB2 H 2.48649 0.00057 2 70 13 13 CYS HB3 H 2.86449 0.00057 2 71 14 14 PRO HA H 4.57849 0.00057 1 72 14 14 PRO HB2 H 2.34649 0.00057 2 73 14 14 PRO HB3 H 1.93049 0.00057 2 74 14 14 PRO HG2 H 2.10349 0.00057 2 75 14 14 PRO HG3 H 1.98949 0.00057 2 76 14 14 PRO HD2 H 3.43249 0.00057 2 77 14 14 PRO HD3 H 3.89049 0.00057 2 78 15 15 ASN H H 8.54249 0.00057 1 79 15 15 ASN HA H 4.29049 0.00057 1 80 15 15 ASN HB2 H 2.72149 0.00057 2 81 15 15 ASN HB3 H 2.81849 0.00057 2 82 15 15 ASN HD21 H 7.66049 0.00057 2 83 15 15 ASN HD22 H 7.00549 0.00057 2 84 16 16 CYS H H 8.75499 0.00500 1 85 16 16 CYS HA H 4.43163 0.00500 1 86 16 16 CYS HB2 H 3.38949 0.00057 2 87 16 16 CYS HB3 H 3.32149 0.00057 2 88 17 17 LEU H H 7.84084 0.00500 1 89 17 17 LEU HA H 4.44100 0.00500 1 90 17 17 LEU HB2 H 1.36949 0.00057 2 91 17 17 LEU HB3 H 1.76349 0.00057 2 92 17 17 LEU HG H 1.65249 0.00057 1 93 17 17 LEU HD1 H 0.68249 0.00057 2 94 17 17 LEU HD2 H 0.75849 0.00057 2 95 18 18 CYS H H 8.88676 0.00500 1 96 18 18 CYS HA H 5.15414 0.00500 1 97 18 18 CYS HB2 H 2.47349 0.00057 2 98 18 18 CYS HB3 H 4.12949 0.00057 2 99 19 19 CYS H H 8.23141 0.00500 1 100 19 19 CYS HA H 5.06826 0.00500 1 101 19 19 CYS HB2 H 2.80449 0.00057 2 102 19 19 CYS HB3 H 3.32449 0.00057 2 103 20 20 GLY H H 9.06965 0.00500 1 104 20 20 GLY HA2 H 5.01393 0.00500 2 105 20 20 GLY HA3 H 4.44785 0.00500 2 106 21 21 LYS H H 8.32928 0.00500 1 107 21 21 LYS HA H 3.81456 0.00500 1 108 21 21 LYS HB2 H 1.34849 0.00057 2 109 21 21 LYS HB3 H 1.62049 0.00057 2 110 21 21 LYS HG2 H 0.71849 0.00057 2 111 21 21 LYS HG3 H 0.79249 0.00057 2 112 21 21 LYS HD2 H 1.46749 0.00057 2 113 21 21 LYS HD3 H 1.46749 0.00057 2 114 21 21 LYS HE2 H 2.77949 0.00057 2 115 21 21 LYS HE3 H 2.77949 0.00057 2 116 21 21 LYS HZ H 7.47449 0.00057 1 117 22 22 TYR H H 8.39906 0.00500 1 118 22 22 TYR HA H 4.66167 0.00500 1 119 22 22 TYR HB2 H 3.02649 0.00057 2 120 22 22 TYR HB3 H 3.64749 0.00057 2 121 22 22 TYR HD1 H 6.88949 0.00057 3 122 22 22 TYR HD2 H 6.88949 0.00057 3 123 22 22 TYR HE1 H 7.25249 0.00057 3 124 22 22 TYR HE2 H 7.25249 0.00057 3 125 23 23 GLY H H 8.45939 0.00500 1 126 23 23 GLY HA2 H 3.89054 0.00500 2 127 23 23 GLY HA3 H 3.71433 0.00500 2 128 24 24 PHE H H 7.13250 0.00057 1 129 24 24 PHE HA H 5.38262 0.00883 1 130 24 24 PHE HB2 H 3.23848 0.00057 2 131 24 24 PHE HB3 H 3.01249 0.00057 2 132 24 24 PHE HD1 H 7.09499 0.01352 3 133 24 24 PHE HD2 H 7.09499 0.01352 3 134 24 24 PHE HE1 H 7.34748 0.00057 3 135 24 24 PHE HE2 H 7.34748 0.00057 3 136 24 24 PHE HZ H 7.30449 0.00057 1 137 25 25 CYS H H 8.69879 0.00500 1 138 25 25 CYS HA H 5.67115 0.00500 1 139 25 25 CYS HB2 H 2.99949 0.00057 2 140 25 25 CYS HB3 H 2.84349 0.00057 2 141 26 26 GLY H H 9.05448 0.00057 1 142 26 26 GLY HA2 H 3.60549 0.00057 2 143 26 26 GLY HA3 H 2.04349 0.00057 2 144 27 27 SER H H 8.08970 0.00500 1 145 27 27 SER HA H 5.25228 0.00500 1 146 27 27 SER HB2 H 3.88084 0.00500 2 147 27 27 SER HB3 H 3.75474 0.00500 2 148 28 28 GLY H H 8.41453 0.00500 1 149 28 28 GLY HA2 H 3.94712 0.00500 2 150 28 28 GLY HA3 H 4.53023 0.00500 2 151 29 29 ASP H H 8.95079 0.00500 1 152 29 29 ASP HA H 4.23960 0.00500 1 153 29 29 ASP HB2 H 2.86849 0.00057 2 154 29 29 ASP HB3 H 2.86849 0.00057 2 155 30 30 ALA H H 8.79695 0.00500 1 156 30 30 ALA HA H 4.09909 0.00500 1 157 30 30 ALA HB H 1.35149 0.00057 1 158 31 31 TYR H H 7.28748 0.00057 1 159 31 31 TYR HA H 4.35949 0.00057 1 160 31 31 TYR HB2 H 2.46349 0.00057 2 161 31 31 TYR HB3 H 2.85049 0.00057 2 162 31 31 TYR HD1 H 6.78449 0.00057 3 163 31 31 TYR HD2 H 6.78449 0.00057 3 164 31 31 TYR HE1 H 7.24646 0.00057 3 165 31 31 TYR HE2 H 7.24646 0.00057 3 166 32 32 CYS H H 8.20635 0.00500 1 167 32 32 CYS HA H 4.22517 0.00500 1 168 32 32 CYS HB2 H 2.76652 0.00057 2 169 32 32 CYS HB3 H 3.38455 0.00057 2 170 33 33 GLY H H 7.92998 0.00500 1 171 33 33 GLY HA2 H 3.92549 0.00057 2 172 33 33 GLY HA3 H 4.06351 0.00500 2 173 34 34 ALA H H 8.59040 0.00500 1 174 34 34 ALA HA H 4.20739 0.00500 1 175 34 34 ALA HB H 1.43449 0.00057 1 176 35 35 GLY H H 8.91646 0.00500 1 177 35 35 GLY HA2 H 3.85086 0.00500 2 178 35 35 GLY HA3 H 4.16232 0.00500 2 179 36 36 SER H H 7.93985 0.00500 1 180 36 36 SER HA H 4.52296 0.00500 1 181 36 36 SER HB2 H 3.57249 0.00057 2 182 36 36 SER HB3 H 3.79839 0.00500 2 183 37 37 CYS H H 7.58949 0.00057 1 184 37 37 CYS HA H 4.73749 0.00057 1 185 37 37 CYS HB2 H 2.66749 0.00057 2 186 37 37 CYS HB3 H 3.41249 0.00057 2 187 38 38 GLN H H 9.74249 0.00057 1 188 38 38 GLN HB2 H 1.88849 0.00057 2 189 38 38 GLN HB3 H 1.88849 0.00057 2 190 38 38 GLN HG2 H 2.14049 0.00057 2 191 38 38 GLN HG3 H 2.29949 0.00057 2 192 38 38 GLN HE21 H 8.16248 0.00057 2 193 38 38 GLN HE22 H 7.42149 0.00057 2 194 39 39 SER H H 8.09688 0.00500 1 195 39 39 SER HA H 4.48221 0.00500 1 196 39 39 SER HB2 H 3.96049 0.00057 2 197 39 39 SER HB3 H 4.29149 0.00057 2 198 40 40 GLN H H 8.99356 0.00065 1 199 40 40 GLN HA H 3.97249 0.00057 1 200 40 40 GLN HB2 H 2.22449 0.00057 2 201 40 40 GLN HB3 H 2.55849 0.00057 2 202 40 40 GLN HG2 H 2.49049 0.00057 2 203 40 40 GLN HG3 H 2.49049 0.00057 2 204 40 40 GLN HE21 H 7.86449 0.00057 2 205 40 40 GLN HE22 H 7.44449 0.00057 2 206 41 41 CYS H H 8.07624 0.00500 1 207 41 41 CYS HA H 4.97012 0.00500 1 208 41 41 CYS HB2 H 2.71049 0.00057 2 209 41 41 CYS HB3 H 3.65775 0.00500 2 210 42 42 ARG H H 8.08162 0.00500 1 211 42 42 ARG HA H 4.34480 0.00500 1 212 42 42 ARG HB2 H 1.81149 0.00057 2 213 42 42 ARG HB3 H 1.90949 0.00057 2 214 42 42 ARG HG2 H 1.63649 0.00057 2 215 42 42 ARG HG3 H 1.63649 0.00057 2 216 42 42 ARG HD2 H 3.21849 0.00057 2 217 42 42 ARG HD3 H 3.21849 0.00057 2 218 42 42 ARG HE H 7.19949 0.00057 1 219 43 43 GLY H H 8.38581 0.00500 1 220 43 43 GLY HA2 H 4.02148 0.00500 2 221 43 43 GLY HA3 H 4.11686 0.00500 2 222 44 44 CYS H H 8.41649 0.00057 1 223 44 44 CYS HA H 4.49349 0.00057 1 224 44 44 CYS HB2 H 3.03849 0.00057 2 225 44 44 CYS HB3 H 3.50049 0.00057 2 stop_ save_