data_5806 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the recombinant Penaeidin-3, a shrimp antimicrobial peptide ; _BMRB_accession_number 5806 _BMRB_flat_file_name bmr5806.str _Entry_type original _Submission_date 2003-05-22 _Accession_date 2003-05-22 _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 Yang Yinshan . . 2 Poncet Joel . . 3 Garnier Julien . . 4 Zatylny Celine . . 5 Bachere Evelyne . . 6 Aumelas Andre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 370 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-09-28 original BMRB . stop_ _Original_release_date 2003-05-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the Recombinant Penaeidin-3, a Shrimp Antimicrobial Peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22853153 _PubMed_ID 12842879 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yinshan . . 2 Poncet Joel . . 3 Garnier Julien . . 4 Zatylny Celine . . 5 Bachere Evelyne . . 6 Aumelas Andre . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 36859 _Page_last 36867 _Year 2003 _Details . loop_ _Keyword 'antimicrobial peptide' cysteine-rich 'disulfide bond' penaeidin proline-rich shrimp stop_ save_ ################################## # Molecular system description # ################################## save_system_pen-3a _Saveframe_category molecular_system _Mol_system_name penaeidin-3 _Abbreviation_common pen-3a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pen-3a monomer' $pen-3a stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function antimicrobial stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pen-3a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common penaeidin-3 _Name_variant T8A _Abbreviation_common pen-3a _Molecular_mass 6656.3 _Mol_thiol_state 'all disulfide bound' _Details 'The protein studied is the T8A mutant.' ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; QVYKGGYARPIPRPPPFVRP LPGGPIGPYNGCPVSCRGIS FSQARSCCSRLGRCCHVGKG YSG ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 VAL 3 TYR 4 LYS 5 GLY 6 GLY 7 TYR 8 ALA 9 ARG 10 PRO 11 ILE 12 PRO 13 ARG 14 PRO 15 PRO 16 PRO 17 PHE 18 VAL 19 ARG 20 PRO 21 LEU 22 PRO 23 GLY 24 GLY 25 PRO 26 ILE 27 GLY 28 PRO 29 TYR 30 ASN 31 GLY 32 CYS 33 PRO 34 VAL 35 SER 36 CYS 37 ARG 38 GLY 39 ILE 40 SER 41 PHE 42 SER 43 GLN 44 ALA 45 ARG 46 SER 47 CYS 48 CYS 49 SER 50 ARG 51 LEU 52 GLY 53 ARG 54 CYS 55 CYS 56 HIS 57 VAL 58 GLY 59 LYS 60 GLY 61 TYR 62 SER 63 GLY 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 $pen-3a 'Pacific white shrimp' 6689 Eukaryota Metazoa Litopenaeus vannamei 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 $pen-3a 'recombinant technology' . . . . . 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 _Concentration_min_value _Isotopic_labeling $pen-3a . mM 0.7 . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Task 'collection of data' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 500 _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_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details 'A cryoprobe was used with the 500 MHz spectrometer.' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details 'A cryoprobe was used with the 500 MHz spectrometer.' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details 'A cryoprobe was used with the 500 MHz spectrometer.' save_ ####################### # Sample conditions # ####################### save_Exp-cond_1 _Saveframe_category sample_conditions _Details ; The sample was equilibrated for at least 1 hour before the spectra were collected. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.9 0.1 n/a temperature 285 0.1 K stop_ save_ save_Exp-cond_2 _Saveframe_category sample_conditions _Details ; The sample was equilibrated for at least 1 hour before the spectra were collected. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.9 0.1 n/a temperature 293 0.1 K stop_ save_ save_Exp-cond_3 _Saveframe_category sample_conditions _Details ; The sample was equilibrated for at least 1 hour before the spectra were collected. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.9 0.1 n/a temperature 300 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details 'The chemical shifts were measured at 20?C.' loop_ _Experiment_label DQF-COSY TOCSY NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Exp-cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'pen-3a monomer' _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 GLN HA H 4.07 0.01 1 2 . 1 GLN HB2 H 2.10 0.01 1 3 . 1 GLN HB3 H 2.10 0.01 1 4 . 1 GLN HG2 H 2.25 0.01 1 5 . 1 GLN HG3 H 2.25 0.01 1 6 . 1 GLN HE21 H 7.53 0.01 2 7 . 1 GLN HE22 H 6.91 0.01 2 8 . 2 VAL H H 8.59 0.01 1 9 . 2 VAL HA H 4.11 0.01 1 10 . 2 VAL HB H 1.97 0.01 1 11 . 2 VAL HG1 H 0.88 0.01 2 12 . 2 VAL HG2 H 0.86 0.01 2 13 . 3 TYR H H 8.60 0.01 1 14 . 3 TYR HA H 4.57 0.01 1 15 . 3 TYR HB2 H 2.94 0.01 1 16 . 3 TYR HB3 H 2.94 0.01 1 17 . 3 TYR HD1 H 7.10 0.01 1 18 . 3 TYR HD2 H 7.10 0.01 1 19 . 3 TYR HE1 H 6.76 0.01 1 20 . 3 TYR HE2 H 6.76 0.01 1 21 . 4 LYS H H 8.43 0.01 1 22 . 4 LYS HA H 4.25 0.01 1 23 . 4 LYS HB2 H 1.80 0.01 2 24 . 4 LYS HB3 H 1.64 0.01 2 25 . 4 LYS HG2 H 1.63 0.01 1 26 . 4 LYS HG3 H 1.63 0.01 1 27 . 4 LYS HD2 H 1.36 0.01 1 28 . 4 LYS HD3 H 1.36 0.01 1 29 . 4 LYS HE2 H 2.93 0.01 1 30 . 4 LYS HE3 H 2.93 0.01 1 31 . 5 GLY H H 7.80 0.01 1 32 . 5 GLY HA2 H 3.86 0.01 1 33 . 5 GLY HA3 H 3.86 0.01 1 34 . 6 GLY H H 8.22 0.01 1 35 . 6 GLY HA2 H 3.89 0.01 1 36 . 6 GLY HA3 H 3.89 0.01 1 37 . 7 TYR H H 8.04 0.01 1 38 . 7 TYR HA H 4.52 0.01 1 39 . 7 TYR HB2 H 3.00 0.01 2 40 . 7 TYR HB3 H 2.92 0.01 2 41 . 7 TYR HD1 H 7.08 0.01 1 42 . 7 TYR HD2 H 7.08 0.01 1 43 . 7 TYR HE1 H 6.79 0.01 1 44 . 7 TYR HE2 H 6.79 0.01 1 45 . 8 ALA H H 8.18 0.01 1 46 . 8 ALA HA H 4.24 0.01 1 47 . 8 ALA HB H 1.26 0.01 1 48 . 9 ARG H H 8.16 0.01 1 49 . 9 ARG HA H 4.50 0.01 1 50 . 9 ARG HB2 H 1.80 0.01 1 51 . 9 ARG HB3 H 1.80 0.01 1 52 . 9 ARG HG2 H 1.65 0.01 1 53 . 9 ARG HG3 H 1.65 0.01 1 54 . 9 ARG HD2 H 3.16 0.01 1 55 . 9 ARG HD3 H 3.16 0.01 1 56 . 9 ARG HE H 7.17 0.01 1 57 . 10 PRO HA H 4.41 0.01 1 58 . 10 PRO HB2 H 2.25 0.01 2 59 . 10 PRO HB3 H 1.83 0.01 2 60 . 10 PRO HG2 H 2.02 0.01 1 61 . 10 PRO HG3 H 2.02 0.01 1 62 . 10 PRO HD2 H 3.80 0.01 2 63 . 10 PRO HD3 H 3.60 0.01 2 64 . 11 ILE H H 8.30 0.01 1 65 . 11 ILE HA H 4.41 0.01 1 66 . 11 ILE HB H 1.82 0.01 1 67 . 11 ILE HG12 H 1.50 0.01 2 68 . 11 ILE HG13 H 1.16 0.01 2 69 . 11 ILE HG2 H 0.92 0.01 1 70 . 11 ILE HD1 H 0.83 0.01 1 71 . 12 PRO HA H 4.38 0.01 1 72 . 12 PRO HB2 H 2.27 0.01 2 73 . 12 PRO HB3 H 1.86 0.01 2 74 . 12 PRO HG2 H 1.97 0.01 1 75 . 12 PRO HG3 H 1.97 0.01 1 76 . 12 PRO HD2 H 3.67 0.01 1 77 . 12 PRO HD3 H 3.67 0.01 1 78 . 13 ARG H H 8.40 0.01 1 79 . 13 ARG HA H 4.58 0.01 1 80 . 13 ARG HB2 H 1.81 0.01 1 81 . 13 ARG HB3 H 1.81 0.01 1 82 . 13 ARG HG2 H 1.70 0.01 1 83 . 13 ARG HG3 H 1.70 0.01 1 84 . 13 ARG HD2 H 3.20 0.01 1 85 . 13 ARG HD3 H 3.20 0.01 1 86 . 13 ARG HE H 7.17 0.01 1 87 . 14 PRO HA H 4.68 0.01 1 88 . 14 PRO HB2 H 2.34 0.01 2 89 . 14 PRO HB3 H 1.86 0.01 2 90 . 14 PRO HG2 H 2.02 0.01 1 91 . 14 PRO HG3 H 2.02 0.01 1 92 . 14 PRO HD2 H 3.82 0.01 2 93 . 14 PRO HD3 H 3.60 0.01 2 94 . 15 PRO HA H 4.66 0.01 1 95 . 15 PRO HB2 H 2.34 0.01 2 96 . 15 PRO HB3 H 1.86 0.01 2 97 . 15 PRO HG2 H 1.86 0.01 2 98 . 15 PRO HG3 H 2.02 0.01 2 99 . 15 PRO HD2 H 3.82 0.01 2 100 . 15 PRO HD3 H 3.60 0.01 2 101 . 16 PRO HA H 4.36 0.01 1 102 . 16 PRO HB2 H 2.23 0.01 2 103 . 16 PRO HB3 H 1.83 0.01 2 104 . 16 PRO HG2 H 1.97 0.01 1 105 . 16 PRO HG3 H 1.97 0.01 1 106 . 16 PRO HD2 H 3.75 0.01 2 107 . 16 PRO HD3 H 3.61 0.01 2 108 . 17 PHE H H 8.16 0.01 1 109 . 17 PHE HA H 4.58 0.01 1 110 . 17 PHE HB2 H 3.08 0.01 2 111 . 17 PHE HB3 H 3.01 0.01 2 112 . 17 PHE HD1 H 7.21 0.01 1 113 . 17 PHE HD2 H 7.21 0.01 1 114 . 17 PHE HE1 H 7.32 0.01 1 115 . 17 PHE HE2 H 7.32 0.01 1 116 . 18 VAL H H 8.01 0.01 1 117 . 18 VAL HA H 3.98 0.01 1 118 . 18 VAL HB H 1.87 0.01 1 119 . 18 VAL HG1 H 0.82 0.01 1 120 . 18 VAL HG2 H 0.82 0.01 1 121 . 19 ARG H H 8.31 0.01 1 122 . 19 ARG HA H 4.43 0.01 1 123 . 19 ARG HB2 H 1.79 0.01 1 124 . 19 ARG HB3 H 1.79 0.01 1 125 . 19 ARG HG2 H 1.68 0.01 1 126 . 19 ARG HG3 H 1.68 0.01 1 127 . 19 ARG HD2 H 3.18 0.01 1 128 . 19 ARG HD3 H 3.18 0.01 1 129 . 19 ARG HE H 7.23 0.01 1 130 . 20 PRO HA H 4.39 0.01 2 131 . 20 PRO HB2 H 2.28 0.01 2 132 . 20 PRO HB3 H 1.87 0.01 2 133 . 20 PRO HG2 H 2.04 0.01 1 134 . 20 PRO HG3 H 2.04 0.01 1 135 . 20 PRO HD2 H 3.83 0.01 2 136 . 20 PRO HD3 H 3.67 0.01 2 137 . 21 LEU H H 8.38 0.01 1 138 . 21 LEU HA H 4.57 0.01 1 139 . 21 LEU HB2 H 1.70 0.01 2 140 . 21 LEU HB3 H 1.56 0.01 2 141 . 21 LEU HG H 1.54 0.01 1 142 . 21 LEU HD1 H 0.90 0.01 1 143 . 21 LEU HD2 H 0.90 0.01 1 144 . 22 PRO HA H 4.40 0.01 1 145 . 22 PRO HB2 H 2.29 0.01 2 146 . 22 PRO HB3 H 2.04 0.01 2 147 . 22 PRO HG2 H 1.96 0.01 1 148 . 22 PRO HG3 H 1.96 0.01 1 149 . 22 PRO HD2 H 3.84 0.01 2 150 . 22 PRO HD3 H 3.66 0.01 2 151 . 23 GLY H H 8.49 0.01 1 152 . 23 GLY HA2 H 3.96 0.01 1 153 . 23 GLY HA3 H 3.96 0.01 1 154 . 24 GLY H H 8.10 0.01 1 155 . 24 GLY HA2 H 4.14 0.01 2 156 . 24 GLY HA3 H 4.06 0.01 2 157 . 25 PRO HA H 4.46 0.01 1 158 . 25 PRO HB2 H 2.23 0.01 2 159 . 25 PRO HB3 H 1.70 0.01 2 160 . 25 PRO HG2 H 2.00 0.01 2 161 . 25 PRO HG3 H 1.91 0.01 2 162 . 25 PRO HD2 H 3.60 0.01 1 163 . 25 PRO HD3 H 3.60 0.01 1 164 . 26 ILE H H 8.31 0.01 1 165 . 26 ILE HA H 4.21 0.01 1 166 . 26 ILE HB H 1.86 0.01 1 167 . 26 ILE HG12 H 1.48 0.01 2 168 . 26 ILE HG13 H 1.18 0.01 2 169 . 26 ILE HG2 H 0.91 0.01 1 170 . 26 ILE HD1 H 0.83 0.01 1 171 . 27 GLY H H 8.29 0.01 1 172 . 27 GLY HA2 H 4.07 0.01 1 173 . 27 GLY HA3 H 4.07 0.01 1 174 . 28 PRO HA H 4.34 0.01 1 175 . 28 PRO HB2 H 2.13 0.01 2 176 . 28 PRO HB3 H 1.66 0.01 2 177 . 28 PRO HG2 H 1.92 0.01 2 178 . 28 PRO HG3 H 1.75 0.01 2 179 . 28 PRO HD2 H 3.55 0.01 1 180 . 28 PRO HD3 H 3.55 0.01 1 181 . 29 TYR H H 8.35 0.01 1 182 . 29 TYR HA H 4.49 0.01 1 183 . 29 TYR HB2 H 3.02 0.01 2 184 . 29 TYR HB3 H 2.93 0.01 2 185 . 29 TYR HD1 H 7.08 0.01 1 186 . 29 TYR HD2 H 7.08 0.01 1 187 . 29 TYR HE1 H 6.79 0.01 1 188 . 29 TYR HE2 H 6.79 0.01 1 189 . 30 ASN H H 8.16 0.01 1 190 . 30 ASN HA H 4.48 0.01 1 191 . 30 ASN HB2 H 2.74 0.01 2 192 . 30 ASN HB3 H 2.68 0.01 2 193 . 30 ASN HD21 H 7.57 0.01 2 194 . 30 ASN HD22 H 6.83 0.01 2 195 . 31 GLY H H 7.83 0.01 1 196 . 31 GLY HA2 H 3.87 0.01 2 197 . 31 GLY HA3 H 3.77 0.01 2 198 . 32 CYS H H 7.98 0.01 1 199 . 32 CYS HA H 5.08 0.01 1 200 . 32 CYS HB2 H 2.73 0.01 2 201 . 32 CYS HB3 H 2.66 0.01 2 202 . 33 PRO HA H 4.48 0.01 1 203 . 33 PRO HB2 H 2.31 0.01 2 204 . 33 PRO HB3 H 2.11 0.01 2 205 . 33 PRO HG2 H 2.09 0.01 2 206 . 33 PRO HG3 H 1.93 0.01 2 207 . 33 PRO HD2 H 3.58 0.01 2 208 . 33 PRO HD3 H 3.48 0.01 2 209 . 34 VAL H H 8.52 0.01 1 210 . 34 VAL HA H 3.67 0.01 1 211 . 34 VAL HB H 2.04 0.01 1 212 . 34 VAL HG1 H 0.95 0.01 1 213 . 34 VAL HG2 H 1.00 0.01 1 214 . 35 SER H H 8.13 0.01 1 215 . 35 SER HA H 4.25 0.01 1 216 . 35 SER HB2 H 3.91 0.01 1 217 . 35 SER HB3 H 3.91 0.01 1 218 . 36 CYS H H 8.43 0.01 1 219 . 36 CYS HA H 3.92 0.01 1 220 . 36 CYS HB2 H 3.25 0.01 1 221 . 36 CYS HB3 H 3.12 0.01 1 222 . 37 ARG H H 7.75 0.01 1 223 . 37 ARG HA H 4.41 0.01 1 224 . 37 ARG HB2 H 1.76 0.01 2 225 . 37 ARG HB3 H 1.65 0.01 2 226 . 37 ARG HG2 H 1.63 0.01 2 227 . 37 ARG HG3 H 1.54 0.01 2 228 . 37 ARG HD2 H 3.17 0.01 1 229 . 37 ARG HD3 H 3.17 0.01 1 230 . 37 ARG HE H 7.20 0.01 1 231 . 38 GLY H H 8.77 0.01 1 232 . 38 GLY HA2 H 3.97 0.01 2 233 . 38 GLY HA3 H 3.73 0.01 2 234 . 39 ILE H H 7.06 0.01 1 235 . 39 ILE HA H 4.72 0.01 1 236 . 39 ILE HB H 1.92 0.01 1 237 . 39 ILE HG12 H 1.38 0.01 2 238 . 39 ILE HG13 H 0.91 0.01 2 239 . 39 ILE HG2 H 0.84 0.01 1 240 . 39 ILE HD1 H 0.81 0.01 1 241 . 40 SER H H 8.83 0.01 1 242 . 40 SER HA H 4.49 0.01 1 243 . 40 SER HB2 H 4.43 0.01 2 244 . 40 SER HB3 H 4.03 0.01 2 245 . 41 PHE H H 8.96 0.01 1 246 . 41 PHE HA H 4.33 0.01 1 247 . 41 PHE HB2 H 3.27 0.01 1 248 . 41 PHE HB3 H 3.13 0.01 1 249 . 41 PHE HD1 H 7.26 0.01 1 250 . 41 PHE HD2 H 7.26 0.01 1 251 . 41 PHE HE1 H 7.35 0.01 1 252 . 41 PHE HE2 H 7.35 0.01 1 253 . 42 SER H H 8.34 0.01 1 254 . 42 SER HA H 4.02 0.01 1 255 . 42 SER HB2 H 3.89 0.01 1 256 . 42 SER HB3 H 3.89 0.01 1 257 . 43 GLN H H 7.98 0.01 1 258 . 43 GLN HA H 4.10 0.01 1 259 . 43 GLN HB2 H 2.29 0.01 2 260 . 43 GLN HB3 H 2.05 0.01 2 261 . 43 GLN HG2 H 2.44 0.01 1 262 . 43 GLN HG3 H 2.44 0.01 1 263 . 43 GLN HE21 H 7.41 0.01 2 264 . 43 GLN HE22 H 7.00 0.01 2 265 . 44 ALA H H 8.83 0.01 1 266 . 44 ALA HA H 3.64 0.01 1 267 . 44 ALA HB H 1.53 0.01 1 268 . 45 ARG H H 7.96 0.01 1 269 . 45 ARG HA H 3.87 0.01 1 270 . 45 ARG HB2 H 1.77 0.01 1 271 . 45 ARG HB3 H 1.77 0.01 1 272 . 45 ARG HG2 H 1.55 0.01 2 273 . 45 ARG HG3 H 1.42 0.01 2 274 . 45 ARG HD2 H 3.05 0.01 1 275 . 45 ARG HD3 H 3.05 0.01 1 276 . 45 ARG HE H 7.15 0.01 1 277 . 46 SER H H 7.56 0.01 1 278 . 46 SER HA H 4.31 0.01 1 279 . 46 SER HB2 H 4.01 0.01 1 280 . 46 SER HB3 H 4.01 0.01 1 281 . 47 CYS H H 8.58 0.01 1 282 . 47 CYS HA H 4.13 0.01 1 283 . 47 CYS HB2 H 2.62 0.01 1 284 . 47 CYS HB3 H 3.06 0.01 1 285 . 48 CYS H H 8.83 0.01 1 286 . 48 CYS HA H 4.25 0.01 1 287 . 48 CYS HB2 H 2.72 0.01 1 288 . 48 CYS HB3 H 3.10 0.01 1 289 . 49 SER H H 8.42 0.01 1 290 . 49 SER HA H 4.13 0.01 1 291 . 49 SER HB2 H 3.95 0.01 1 292 . 49 SER HB3 H 3.95 0.01 1 293 . 50 ARG H H 8.37 0.01 1 294 . 50 ARG HA H 4.26 0.01 1 295 . 50 ARG HB2 H 1.80 0.01 1 296 . 50 ARG HB3 H 1.80 0.01 1 297 . 50 ARG HG2 H 1.65 0.01 2 298 . 50 ARG HG3 H 1.57 0.01 2 299 . 50 ARG HD2 H 3.12 0.01 1 300 . 50 ARG HD3 H 3.12 0.01 1 301 . 50 ARG HE H 6.97 0.01 1 302 . 51 LEU H H 7.84 0.01 1 303 . 51 LEU HA H 4.74 0.01 1 304 . 51 LEU HB2 H 1.82 0.01 1 305 . 51 LEU HB3 H 1.65 0.01 1 306 . 51 LEU HG H 1.50 0.01 1 307 . 51 LEU HD1 H 0.90 0.01 1 308 . 51 LEU HD2 H 0.85 0.01 1 309 . 52 GLY H H 8.11 0.01 1 310 . 52 GLY HA2 H 4.12 0.01 2 311 . 52 GLY HA3 H 3.98 0.01 2 312 . 53 ARG H H 7.09 0.01 1 313 . 53 ARG HA H 4.65 0.01 1 314 . 53 ARG HB2 H 1.90 0.01 2 315 . 53 ARG HB3 H 1.25 0.01 2 316 . 53 ARG HG2 H 1.58 0.01 1 317 . 53 ARG HG3 H 1.58 0.01 1 318 . 53 ARG HD2 H 3.08 0.01 2 319 . 53 ARG HD3 H 2.98 0.01 2 320 . 53 ARG HE H 7.32 0.01 1 321 . 54 CYS H H 8.87 0.01 1 322 . 54 CYS HA H 4.61 0.01 1 323 . 54 CYS HB2 H 3.25 0.01 1 324 . 54 CYS HB3 H 3.25 0.01 1 325 . 55 CYS H H 8.46 0.01 1 326 . 55 CYS HA H 4.26 0.01 1 327 . 55 CYS HB2 H 2.70 0.01 1 328 . 55 CYS HB3 H 2.95 0.01 1 329 . 56 HIS H H 8.74 0.01 1 330 . 56 HIS HA H 4.76 0.01 1 331 . 56 HIS HB2 H 3.24 0.01 2 332 . 56 HIS HB3 H 3.10 0.01 2 333 . 56 HIS HD2 H 7.22 0.01 1 334 . 56 HIS HE1 H 8.56 0.01 1 335 . 57 VAL H H 7.63 0.01 1 336 . 57 VAL HA H 4.07 0.01 1 337 . 57 VAL HB H 2.01 0.01 1 338 . 57 VAL HG1 H 0.89 0.01 1 339 . 57 VAL HG2 H 0.89 0.01 1 340 . 58 GLY H H 8.54 0.01 1 341 . 58 GLY HA2 H 3.93 0.01 1 342 . 58 GLY HA3 H 3.93 0.01 1 343 . 59 LYS H H 8.24 0.01 1 344 . 59 LYS HA H 4.16 0.01 1 345 . 59 LYS HB2 H 1.73 0.01 2 346 . 59 LYS HB3 H 1.64 0.01 2 347 . 59 LYS HG2 H 1.30 0.01 1 348 . 59 LYS HG3 H 1.30 0.01 1 349 . 59 LYS HD2 H 1.33 0.01 1 350 . 59 LYS HD3 H 1.33 0.01 1 351 . 59 LYS HE2 H 2.90 0.01 1 352 . 59 LYS HE3 H 2.90 0.01 1 353 . 60 GLY H H 8.46 0.01 1 354 . 60 GLY HA2 H 3.88 0.01 2 355 . 60 GLY HA3 H 3.84 0.01 2 356 . 61 TYR H H 8.08 0.01 1 357 . 61 TYR HA H 4.57 0.01 1 358 . 61 TYR HB2 H 2.98 0.01 1 359 . 61 TYR HB3 H 2.98 0.01 1 360 . 61 TYR HD1 H 7.07 0.01 1 361 . 61 TYR HD2 H 7.07 0.01 1 362 . 61 TYR HE1 H 6.79 0.01 1 363 . 61 TYR HE2 H 6.79 0.01 1 364 . 62 SER H H 8.32 0.01 1 365 . 62 SER HA H 4.44 0.01 1 366 . 62 SER HB2 H 3.81 0.01 1 367 . 62 SER HB3 H 3.81 0.01 1 368 . 63 GLY H H 7.54 0.01 1 369 . 63 GLY HA2 H 3.81 0.01 1 370 . 63 GLY HA3 H 3.81 0.01 1 stop_ save_