data_6388 #Corrected using PDB structure: 1XV3A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 2 S HA 4.57 3.38 # 29 I HA 4.80 4.07 # 41 Y HA 4.97 3.92 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 N/A N/A N/A N/A -0.16 # #bmr6388.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6388.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 N/A N/A N/A N/A +/-0.11 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.369 N/A N/A N/A N/A 0.477 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.164 N/A N/A N/A N/A 0.345 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the synthetic penaeidin 4 ; 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_ _BMRB_accession_number 6388 _BMRB_flat_file_name bmr6388.str _Entry_type new _Submission_date 2004-11-15 _Accession_date 2004-11-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 280 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of synthetic penaeidin-4 with structural and functional comparisons to penaeidin-3 ; _Citation_status published _Citation_type journal _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 _Page_first 16009 _Page_last 16018 _Year 2005 loop_ _Keyword "Antimicrobial peptide" "Antifungal 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "anti-microbial" "anti-fungal" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1XV3 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_PEN4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common penaeidin-4 _Name_variant . _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 LEU_NH2 stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-08-25 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" 97.92 48 100 100 3e-23 GenBank AAK83455.1 "penaeidin-4d [Litopenaeus setiferus]" 70.15 67 100 100 3e-23 GenBank AAK77540.1 "penaeidin 4a [Litopenaeus vannamei]" 70.15 67 98 98 2e-22 GenBank AAX58699.1 "antimicrobial peptide PEN4-1[Litopenaeus schmitti]" 70.15 67 98 98 2e-22 SWISS-PROT Q962A7 "PEN4D_LITSE Penaeidin-4d precursor (Pen-4d)" 70.15 67 100 100 3e-23 SWISS-PROT Q95NT0 "PEN4A_PENVA Penaeidin-4a precursor (Pen-4a)" 70.15 67 98 98 2e-22 stop_ save_ ###################### # Polymer residues # ###################### save_LEU_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'L-LEUCINAMIDE' _Abbreviation_common LEU-NH2 _Name_IUPAC . _BMRB_code LEU_NH2 _PDB_code CLE _Standard_residue_derivative LEU loop_ _Mol_label _Residue_seq_code "penaeidin-4" 47 stop_ _Mol_empirical_formula 'C6 H13 N2 O1' _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N ? 0 ? ? CA CA C ? 0 ? ? CB CB C ? 0 ? ? CG CG C ? 0 ? ? CD1 CD1 C ? 0 ? ? CD2 CD2 C ? 0 ? ? C C C ? 0 ? ? O O O ? 0 ? ? NT N2 N ? 0 ? ? HT1 1HN2 H ? 0 ? ? HT2 2HN2 H ? 0 ? ? H H H ? 0 ? ? HA HA H ? 0 ? ? HB2 HB1 H ? 0 ? ? HB3 HB2 H ? 0 ? ? HG HG H ? 0 ? ? HD11 1HD2 H ? 0 ? ? HD12 2HD2 H ? 0 ? ? HD13 3HD2 H ? 0 ? ? HD21 1HD1 H ? 0 ? ? HD22 2HD1 H ? 0 ? ? HD23 3HD1 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 N CA N CA SING N H N H SING CA CB CA CB SING CA C CA C SING CA HA CA HA SING CB CG CB CG SING CB HB2 CB HB1 SING CB HB3 CB HB2 SING CG CD1 CG CD1 SING CG CD2 CG CD2 SING CG HG CG HG SING CD1 HD11 CD1 1HD1 SING CD1 HD12 CD1 2HD1 SING CD1 HD13 CD1 3HD1 SING CD2 HD21 CD2 1HD2 SING CD2 HD22 CD2 2HD2 SING CD2 HD23 CD2 3HD2 DOUB C O C O SING C NT C N2 SING NT HT1 N2 1HN2 SING NT HT2 N2 2HN2 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "penaeidin-4" 23 CYS SG "penaeidin-4" 37 CYS SG single disulfide "penaeidin-4" 26 CYS SG "penaeidin-4" 44 CYS SG single disulfide "penaeidin-4" 38 CYS SG "penaeidin-4" 45 CYS SG 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 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 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 "structure solution" "refinement" 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 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; DQF-COSY TOCSY NOESY ; _Details ; The two spectrometers were equipped with cryoprobes ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.6 0.1 n/a temperature 298 0.1 K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 LEU_NH2 H H 8.20 0.01 1 275 47 LEU_NH2 HA H 4.34 0.01 1 276 47 LEU_NH2 HB2 H 1.62 0.01 1 277 47 LEU_NH2 HB3 H 1.62 0.01 1 278 47 LEU_NH2 HG H 1.56 0.01 1 279 47 LEU_NH2 HD1 H 0.83 0.01 2 280 47 LEU_NH2 HD2 H 0.75 0.01 2 stop_ save_