data_6388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the synthetic penaeidin 4 ; _BMRB_accession_number 6388 _BMRB_flat_file_name bmr6388.str _Entry_type original _Submission_date 2004-11-15 _Accession_date 2004-11-15 _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 Cuthbertson B. . . 2 Yang Y. . . 3 Bullesbach E. . . 4 Bachere E. . . 5 Gross P. . . 6 Aumelas A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 280 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2004-11-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of synthetic penaeidin-4 with structural and functional comparisons to penaeidin-3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15699044 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cuthbertson B. J. . 2 Yang Y. . . 3 Bachere E. . . 4 Bullesbach E. E. . 5 Gross P. S. . 6 Aumelas A. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16009 _Page_last 16018 _Year 2005 _Details . loop_ _Keyword 'Antifungal peptide' 'Antimicrobial peptide' Cysteine-rich 'Disulfide bond' NMR 'Oxidative folding' Penaeidin Proline-rich Shrimp stop_ save_ ################################## # Molecular system description # ################################## save_system_PEN4 _Saveframe_category molecular_system _Mol_system_name Penaeidin-4d _Abbreviation_common PEN4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label penaeidin-4 $PEN4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function anti-fungal anti-microbial stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PEN4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common penaeidin-4 _Abbreviation_common PEN4 _Molecular_mass 5297.2 _Mol_thiol_state 'all disulfide bound' _Details 'The C-terminus of this synthetic molecule is amidated' ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; HSSGYTRPLRKPSRPIFIRP IGCDVCYGIPSSTARLCCFR YGDCCHX ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 SER 3 SER 4 GLY 5 TYR 6 THR 7 ARG 8 PRO 9 LEU 10 ARG 11 LYS 12 PRO 13 SER 14 ARG 15 PRO 16 ILE 17 PHE 18 ILE 19 ARG 20 PRO 21 ILE 22 GLY 23 CYS 24 ASP 25 VAL 26 CYS 27 TYR 28 GLY 29 ILE 30 PRO 31 SER 32 SER 33 THR 34 ALA 35 ARG 36 LEU 37 CYS 38 CYS 39 PHE 40 ARG 41 TYR 42 GLY 43 ASP 44 CYS 45 CYS 46 HIS 47 NLW stop_ _Sequence_homology_query_date 2008-03-24 _Sequence_homology_query_revised_last_date 2008-01-16 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 1XV3 'A Chain A, Nmr Structure Of The SyntheticPenaeidin 4' 100.00 47 100 100 7e-23 GenBank AAK83455.1 'penaeidin-4d [Litopenaeus setiferus]' 70.15 67 100 100 7e-23 GenBank AAK77540.1 'AF390147_1 penaeidin 4a [Litopenaeusvannamei]' 70.15 67 98 98 5e-22 GenBank AAX58699.1 'antimicrobial peptide PEN4-1[Litopenaeus schmitti]' 70.15 67 98 98 5e-22 GenBank ABA55000.1 'PEN4-1 [Litopenaeus vannamei]' 70.15 67 98 98 5e-22 SWISS-PROT Q962A7 'PEN4D_LITSE Penaeidin-4d precursor (Pen-4d)' 70.15 67 100 100 7e-23 SWISS-PROT Q95NT0 'PEN4A_PENVA Penaeidin-4a precursor (Pen-4a)' 70.15 67 98 98 5e-22 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NLW _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-leucinamide _BMRB_code NLW _PDB_code NLW _Standard_residue_derivative . _Molecular_mass 130.188 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD2 CD2 C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? NH2 NH2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CD1 CG ? ? SING CG CD2 ? ? SING CG CB ? ? SING CB CA ? ? SING N CA ? ? SING CA C ? ? SING C NH2 ? ? DOUB C O ? ? SING CD2 H1 ? ? SING CD2 H2 ? ? SING CD2 H3 ? ? SING CG H4 ? ? SING CD1 H5 ? ? SING CD1 H6 ? ? SING CD1 H7 ? ? SING CB H8 ? ? SING CB H9 ? ? SING CA H10 ? ? SING N H11 ? ? SING N H12 ? ? SING NH2 H14 ? ? SING NH2 H15 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $PEN4 'white shrimp' 64468 Eukaryota Metazoa Litopenaeus setiferus 'The peptide has been synthesized' 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 _Details $PEN4 'chemical synthesis' . . . . . 'The native-ligation was used to synthesize the peptide' 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 $PEN4 1 mM . H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PEN4 1 mM . D2O 99.98 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.8 loop_ _Task refinement 'structure solution' stop_ _Details 'Rice, L.M. and Brunger, A.T.' save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task collection processing stop_ _Details 'Bruker Analitik GmBh' save_ save_GIFA _Saveframe_category software _Name GIFA _Version 4 loop_ _Task processing stop_ _Details 'Pons, J.L., Malliavin, T. E. Delsuc, M.A.' save_ save_Insight _Saveframe_category software _Name Insight _Version Insight97 loop_ _Task 'structure solution' stop_ _Details 'Molecular Simulation Inc.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.6 0.1 n/a pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name penaeidin-4 _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 HIS HA H 4.37 0.01 1 2 . 1 HIS HB2 H 3.40 0.01 1 3 . 1 HIS HB3 H 3.40 0.01 1 4 . 1 HIS HD2 H 7.42 0.01 1 5 . 1 HIS HE1 H 8.65 0.01 1 6 . 2 SER H H 8.85 0.01 1 7 . 2 SER HA H 4.61 0.01 1 8 . 2 SER HB2 H 3.91 0.01 1 9 . 2 SER HB3 H 3.91 0.01 1 10 . 3 SER H H 8.70 0.01 1 11 . 3 SER HA H 4.52 0.01 1 12 . 3 SER HB2 H 3.90 0.01 1 13 . 3 SER HB3 H 3.90 0.01 1 14 . 4 GLY H H 8.40 0.01 1 15 . 4 GLY HA2 H 3.95 0.01 1 16 . 4 GLY HA3 H 3.95 0.01 1 17 . 5 TYR H H 8.13 0.01 1 18 . 5 TYR HA H 4.62 0.01 1 19 . 5 TYR HB2 H 2.98 0.01 1 20 . 5 TYR HB3 H 2.98 0.01 1 21 . 5 TYR HD1 H 7.10 0.01 1 22 . 5 TYR HD2 H 7.10 0.01 1 23 . 5 TYR HE1 H 6.80 0.01 1 24 . 5 TYR HE2 H 6.80 0.01 1 25 . 6 THR H H 8.01 0.01 1 26 . 6 THR HA H 4.25 0.01 1 27 . 6 THR HB H 4.04 0.01 1 28 . 6 THR HG2 H 1.14 0.01 1 29 . 7 ARG H H 8.27 0.01 1 30 . 7 ARG HA H 4.52 0.01 1 31 . 7 ARG HB2 H 1.84 0.01 1 32 . 7 ARG HB3 H 1.84 0.01 1 33 . 7 ARG HG2 H 1.71 0.01 1 34 . 7 ARG HG3 H 1.71 0.01 1 35 . 7 ARG HD2 H 3.23 0.01 1 36 . 7 ARG HD3 H 3.23 0.01 1 37 . 7 ARG HE H 7.20 0.01 1 38 . 8 PRO HA H 4.40 0.01 1 39 . 8 PRO HB2 H 2.29 0.01 2 40 . 8 PRO HB3 H 1.88 0.01 2 41 . 8 PRO HG2 H 2.04 0.01 1 42 . 8 PRO HG3 H 2.04 0.01 1 43 . 8 PRO HD2 H 3.85 0.01 2 44 . 8 PRO HD3 H 3.64 0.01 2 45 . 9 LEU H H 8.34 0.01 1 46 . 9 LEU HA H 4.33 0.01 1 47 . 9 LEU HB2 H 1.61 0.01 1 48 . 9 LEU HB3 H 1.61 0.01 1 49 . 9 LEU HG H 1.58 0.01 1 50 . 9 LEU HD1 H 0.95 0.01 2 51 . 9 LEU HD2 H 0.88 0.01 2 52 . 10 ARG H H 8.32 0.01 1 53 . 10 ARG HA H 4.35 0.01 1 54 . 10 ARG HB2 H 1.80 0.01 2 55 . 10 ARG HB3 H 1.75 0.01 2 56 . 10 ARG HG2 H 1.60 0.01 1 57 . 10 ARG HG3 H 1.60 0.01 1 58 . 10 ARG HD2 H 3.20 0.01 1 59 . 10 ARG HD3 H 3.20 0.01 1 60 . 10 ARG HE H 7.18 0.01 1 61 . 11 LYS H H 8.44 0.01 1 62 . 11 LYS HA H 4.59 0.01 1 63 . 11 LYS HB2 H 1.83 0.01 2 64 . 11 LYS HB3 H 1.71 0.01 2 65 . 11 LYS HG2 H 1.48 0.01 1 66 . 11 LYS HG3 H 1.48 0.01 1 67 . 11 LYS HD2 H 1.71 0.01 1 68 . 11 LYS HD3 H 1.71 0.01 1 69 . 11 LYS HE2 H 3.02 0.01 1 70 . 11 LYS HE3 H 3.02 0.01 1 71 . 11 LYS HZ H 7.55 0.01 1 72 . 12 PRO HA H 4.46 0.01 1 73 . 12 PRO HB2 H 2.33 0.01 2 74 . 12 PRO HB3 H 1.93 0.01 2 75 . 12 PRO HG2 H 2.04 0.01 2 76 . 12 PRO HG3 H 1.93 0.01 2 77 . 12 PRO HD2 H 3.85 0.01 2 78 . 12 PRO HD3 H 3.65 0.01 2 79 . 13 SER H H 8.48 0.01 1 80 . 13 SER HA H 4.44 0.01 1 81 . 13 SER HB2 H 3.85 0.01 1 82 . 13 SER HB3 H 3.85 0.01 1 83 . 14 ARG H H 8.30 0.01 1 84 . 14 ARG HA H 4.67 0.01 1 85 . 14 ARG HB2 H 1.84 0.01 1 86 . 14 ARG HB3 H 1.84 0.01 1 87 . 14 ARG HG2 H 1.70 0.01 1 88 . 14 ARG HG3 H 1.70 0.01 1 89 . 14 ARG HD2 H 3.22 0.01 1 90 . 14 ARG HD3 H 3.22 0.01 1 91 . 14 ARG HE H 7.20 0.01 1 92 . 15 PRO HA H 4.39 0.01 1 93 . 15 PRO HB2 H 2.21 0.01 2 94 . 15 PRO HB3 H 1.75 0.01 2 95 . 15 PRO HG2 H 2.02 0.01 1 96 . 15 PRO HG3 H 2.02 0.01 1 97 . 15 PRO HD2 H 3.81 0.01 2 98 . 15 PRO HD3 H 3.62 0.01 2 99 . 16 ILE H H 8.14 0.01 1 100 . 16 ILE HA H 4.11 0.01 1 101 . 16 ILE HB H 1.77 0.01 1 102 . 16 ILE HG12 H 1.17 0.01 1 103 . 16 ILE HG13 H 1.44 0.01 1 104 . 16 ILE HG2 H 0.84 0.01 1 105 . 16 ILE HD1 H 0.84 0.01 1 106 . 17 PHE H H 8.29 0.01 1 107 . 17 PHE HA H 4.73 0.01 1 108 . 17 PHE HB2 H 3.08 0.01 2 109 . 17 PHE HB3 H 3.00 0.01 2 110 . 17 PHE HD1 H 7.25 0.01 1 111 . 17 PHE HD2 H 7.25 0.01 1 112 . 17 PHE HE1 H 7.35 0.01 1 113 . 17 PHE HE2 H 7.35 0.01 1 114 . 18 ILE H H 8.13 0.01 1 115 . 18 ILE HA H 4.11 0.01 1 116 . 18 ILE HB H 1.75 0.01 1 117 . 18 ILE HG12 H 1.15 0.01 1 118 . 18 ILE HG13 H 1.44 0.01 1 119 . 18 ILE HG2 H 0.84 0.01 1 120 . 18 ILE HD1 H 0.84 0.01 1 121 . 19 ARG H H 8.30 0.01 1 122 . 19 ARG HA H 4.39 0.01 1 123 . 19 ARG HB2 H 1.68 0.01 2 124 . 19 ARG HB3 H 1.57 0.01 2 125 . 19 ARG HG2 H 1.45 0.01 2 126 . 19 ARG HG3 H 1.39 0.01 2 127 . 19 ARG HD2 H 3.03 0.01 1 128 . 19 ARG HD3 H 3.03 0.01 1 129 . 19 ARG HE H 7.09 0.01 1 130 . 20 PRO HA H 4.27 0.01 1 131 . 20 PRO HB2 H 2.06 0.01 2 132 . 20 PRO HB3 H 1.78 0.01 2 133 . 20 PRO HG2 H 1.93 0.01 2 134 . 20 PRO HG3 H 1.87 0.01 2 135 . 20 PRO HD2 H 3.86 0.01 2 136 . 20 PRO HD3 H 3.53 0.01 2 137 . 21 ILE H H 8.11 0.01 1 138 . 21 ILE HA H 4.04 0.01 1 139 . 21 ILE HB H 1.81 0.01 1 140 . 21 ILE HG12 H 1.22 0.01 1 141 . 21 ILE HG13 H 1.48 0.01 1 142 . 21 ILE HG2 H 0.91 0.01 1 143 . 21 ILE HD1 H 0.84 0.01 1 144 . 22 GLY H H 8.36 0.01 1 145 . 22 GLY HA2 H 3.83 0.01 2 146 . 22 GLY HA3 H 3.77 0.01 2 147 . 23 CYS H H 8.00 0.01 1 148 . 23 CYS HA H 4.74 0.01 1 149 . 23 CYS HB2 H 2.65 0.01 1 150 . 23 CYS HB3 H 3.32 0.01 1 151 . 24 ASP H H 8.23 0.01 1 152 . 24 ASP HA H 4.41 0.01 1 153 . 24 ASP HB2 H 2.79 0.01 1 154 . 24 ASP HB3 H 2.79 0.01 1 155 . 25 VAL H H 7.56 0.01 1 156 . 25 VAL HA H 4.25 0.01 1 157 . 25 VAL HB H 1.98 0.01 1 158 . 25 VAL HG1 H 0.95 0.01 2 159 . 25 VAL HG2 H 0.90 0.01 2 160 . 26 CYS H H 8.49 0.01 1 161 . 26 CYS HA H 4.51 0.01 1 162 . 26 CYS HB2 H 2.79 0.01 1 163 . 26 CYS HB3 H 2.97 0.01 1 164 . 27 TYR H H 7.69 0.01 1 165 . 27 TYR HA H 4.59 0.01 1 166 . 27 TYR HB2 H 2.97 0.01 1 167 . 27 TYR HB3 H 3.00 0.01 1 168 . 27 TYR HD1 H 7.14 0.01 1 169 . 27 TYR HD2 H 7.14 0.01 1 170 . 27 TYR HE1 H 6.87 0.01 1 171 . 27 TYR HE2 H 6.87 0.01 1 172 . 28 GLY H H 8.67 0.01 1 173 . 28 GLY HA2 H 3.90 0.01 2 174 . 28 GLY HA3 H 3.77 0.01 2 175 . 29 ILE H H 6.94 0.01 1 176 . 29 ILE HA H 4.84 0.01 1 177 . 29 ILE HB H 1.96 0.01 1 178 . 29 ILE HG12 H 1.10 0.01 1 179 . 29 ILE HG13 H 1.33 0.01 1 180 . 29 ILE HG2 H 0.93 0.01 1 181 . 29 ILE HD1 H 0.82 0.01 1 182 . 30 PRO HA H 4.56 0.01 1 183 . 30 PRO HB2 H 2.53 0.01 1 184 . 30 PRO HB3 H 2.06 0.01 2 185 . 30 PRO HG2 H 2.16 0.01 2 186 . 30 PRO HG3 H 2.08 0.01 2 187 . 30 PRO HD2 H 3.97 0.01 2 188 . 30 PRO HD3 H 3.61 0.01 2 189 . 31 SER H H 9.11 0.01 1 190 . 31 SER HA H 4.23 0.01 1 191 . 31 SER HB2 H 4.00 0.01 1 192 . 31 SER HB3 H 4.00 0.01 1 193 . 32 SER H H 8.65 0.01 1 194 . 32 SER HA H 4.13 0.01 1 195 . 32 SER HB2 H 3.95 0.01 1 196 . 32 SER HB3 H 3.95 0.01 1 197 . 33 THR H H 7.26 0.01 1 198 . 33 THR HA H 4.09 0.01 1 199 . 33 THR HB H 4.19 0.01 1 200 . 33 THR HG2 H 1.34 0.01 1 201 . 34 ALA H H 8.24 0.01 1 202 . 34 ALA HA H 3.66 0.01 1 203 . 34 ALA HB H 1.52 0.01 1 204 . 35 ARG H H 8.16 0.01 1 205 . 35 ARG HA H 3.96 0.01 1 206 . 35 ARG HB2 H 1.92 0.01 2 207 . 35 ARG HB3 H 1.85 0.01 2 208 . 35 ARG HG2 H 1.78 0.01 2 209 . 35 ARG HG3 H 1.59 0.01 2 210 . 35 ARG HD2 H 3.20 0.01 1 211 . 35 ARG HD3 H 3.20 0.01 1 212 . 35 ARG HE H 7.24 0.01 1 213 . 36 LEU H H 7.45 0.01 1 214 . 36 LEU HA H 4.24 0.01 1 215 . 36 LEU HB2 H 1.91 0.01 2 216 . 36 LEU HB3 H 1.86 0.01 2 217 . 36 LEU HG H 1.75 0.01 1 218 . 36 LEU HD1 H 0.98 0.01 1 219 . 36 LEU HD2 H 0.98 0.01 1 220 . 37 CYS H H 8.82 0.01 1 221 . 37 CYS HA H 4.44 0.01 1 222 . 37 CYS HB2 H 3.21 0.01 1 223 . 37 CYS HB3 H 2.79 0.01 1 224 . 38 CYS H H 8.42 0.01 1 225 . 38 CYS HA H 4.46 0.01 1 226 . 38 CYS HB2 H 3.03 0.01 1 227 . 38 CYS HB3 H 2.84 0.01 1 228 . 39 PHE H H 8.68 0.01 1 229 . 39 PHE HA H 4.34 0.01 1 230 . 39 PHE HB2 H 3.29 0.01 2 231 . 39 PHE HB3 H 3.08 0.01 2 232 . 39 PHE HD1 H 7.22 0.01 1 233 . 39 PHE HD2 H 7.22 0.01 1 234 . 39 PHE HE1 H 7.34 0.01 1 235 . 39 PHE HE2 H 7.34 0.01 1 236 . 40 ARG H H 8.66 0.01 1 237 . 40 ARG HA H 3.89 0.01 1 238 . 40 ARG HB2 H 1.28 0.01 1 239 . 40 ARG HB3 H 0.86 0.01 1 240 . 40 ARG HG2 H 1.44 0.01 2 241 . 40 ARG HG3 H 1.16 0.01 2 242 . 40 ARG HD2 H 2.88 0.01 1 243 . 40 ARG HD3 H 2.88 0.01 1 244 . 40 ARG HE H 7.10 0.01 1 245 . 41 TYR H H 7.31 0.01 1 246 . 41 TYR HA H 5.01 0.01 1 247 . 41 TYR HB2 H 2.90 0.01 1 248 . 41 TYR HB3 H 3.41 0.01 1 249 . 41 TYR HD1 H 7.33 0.01 1 250 . 41 TYR HD2 H 7.33 0.01 1 251 . 41 TYR HE1 H 6.81 0.01 1 252 . 41 TYR HE2 H 6.81 0.01 1 253 . 42 GLY H H 8.06 0.01 1 254 . 42 GLY HA2 H 4.18 0.01 1 255 . 42 GLY HA3 H 4.00 0.01 1 256 . 43 ASP H H 7.61 0.01 1 257 . 43 ASP HA H 5.18 0.01 1 258 . 43 ASP HB2 H 2.33 0.01 1 259 . 43 ASP HB3 H 3.23 0.01 1 260 . 44 CYS H H 9.15 0.01 1 261 . 44 CYS HA H 4.42 0.01 1 262 . 44 CYS HB2 H 3.41 0.01 1 263 . 44 CYS HB3 H 3.34 0.01 1 264 . 45 CYS H H 8.57 0.01 1 265 . 45 CYS HA H 4.36 0.01 1 266 . 45 CYS HB2 H 2.78 0.01 1 267 . 45 CYS HB3 H 2.94 0.01 1 268 . 46 HIS H H 8.70 0.01 1 269 . 46 HIS HA H 4.74 0.01 1 270 . 46 HIS HB2 H 3.29 0.01 2 271 . 46 HIS HB3 H 3.19 0.01 2 272 . 46 HIS HD2 H 7.27 0.01 1 273 . 46 HIS HE1 H 8.60 0.01 1 274 . 47 NLW H H 8.20 0.01 1 275 . 47 NLW HA H 4.34 0.01 1 276 . 47 NLW HB2 H 1.62 0.01 1 277 . 47 NLW HB3 H 1.62 0.01 1 278 . 47 NLW HG H 1.56 0.01 1 279 . 47 NLW HD1 H 0.83 0.01 2 280 . 47 NLW HD2 H 0.75 0.01 2 stop_ save_