data_5050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Bungarus fasciatus IX, a Kunitz-type chymotrypsin inhibitor ; _BMRB_accession_number 5050 _BMRB_flat_file_name bmr5050.str _Entry_type original _Submission_date 2001-06-11 _Accession_date 2001-06-11 _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 Chen Chinpan . . 2 Hsu Chun-Hua . . 3 Su Ning-Yuan . . 4 Lin Y-C . . 5 Chiou Shyh-Horng . . 6 Wu Shih-Hsiung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 387 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original BMRB . stop_ _Original_release_date 2001-06-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Kunitz-type Chymotrypsin Inhibitor Isolated from the Elapid Snake Bungarus fasciatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21576162 _PubMed_ID 11562364 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Chinpan . . 2 Hsu Chun-Hua . . 3 Su Ning-Yuan . . 4 Lin Y-C . . 5 Chiou Shyh-Horng . . 6 Wu Shih-Hsiung . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 276 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 45079 _Page_last 45087 _Year 2001 _Details . loop_ _Keyword 'Kunitz inhibitor' NMR neurotoxin 'protease inhibitor' 'snake venom' 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_BF9 _Saveframe_category molecular_system _Mol_system_name 'Bungarus fasciatus IX' _Abbreviation_common BF9 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BF9 $BF9 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'protease inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BF9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Bungarus fasciatus IX' _Abbreviation_common BF9 _Molecular_mass 7289 _Mol_thiol_state 'all disulfide bound' _Details pI=9.22 ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; KNRPTFCNLLPETGRCNALI PAFYYNSHLHKCQKFNYGGC GGNANNFKTIDECQRTCAAK YGRSS ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASN 3 ARG 4 PRO 5 THR 6 PHE 7 CYS 8 ASN 9 LEU 10 LEU 11 PRO 12 GLU 13 THR 14 GLY 15 ARG 16 CYS 17 ASN 18 ALA 19 LEU 20 ILE 21 PRO 22 ALA 23 PHE 24 TYR 25 TYR 26 ASN 27 SER 28 HIS 29 LEU 30 HIS 31 LYS 32 CYS 33 GLN 34 LYS 35 PHE 36 ASN 37 TYR 38 GLY 39 GLY 40 CYS 41 GLY 42 GLY 43 ASN 44 ALA 45 ASN 46 ASN 47 PHE 48 LYS 49 THR 50 ILE 51 ASP 52 GLU 53 CYS 54 GLN 55 ARG 56 THR 57 CYS 58 ALA 59 ALA 60 LYS 61 TYR 62 GLY 63 ARG 64 SER 65 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1JC6 'Solution Structure Of Bungarus Faciatus Ix, A Kunitz-Type Chymotrypsin Inhibitor' 100.00 65 100.00 100.00 1.12e-30 SWISS-PROT P25660 'Venom basic protease inhibitor IX [Contains: Venom basic protease inhibitor VIIIB]' 100.00 65 100.00 100.00 1.12e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $BF9 'banded krait' 8613 Eukaryota Metazoa Bungarus fasciatus venom 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 $BF9 'purified from the natural source' . . . . . 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 $BF9 2.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Task 'data processing' 'resonance assignments' stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.1.3 loop_ _Task 'resonance assignments' stop_ _Details . save_ save_XPLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Task 'structure generation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVA _Field_strength 600 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.2 n/a temperature 310 0.5 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 . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BF9 _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 LYS HA H 4.02 0.02 1 2 . 1 LYS HB2 H 1.92 0.02 1 3 . 1 LYS HB3 H 1.92 0.02 1 4 . 1 LYS HG2 H 1.48 0.02 1 5 . 1 LYS HG3 H 1.48 0.02 1 6 . 1 LYS HD2 H 1.74 0.02 1 7 . 1 LYS HD3 H 1.74 0.02 1 8 . 1 LYS HE2 H 3.03 0.02 1 9 . 1 LYS HE3 H 3.03 0.02 1 10 . 2 ASN H H 8.71 0.02 1 11 . 2 ASN HA H 4.73 0.02 1 12 . 2 ASN HB2 H 2.77 0.02 2 13 . 2 ASN HB3 H 2.68 0.02 2 14 . 3 ARG H H 8.28 0.02 1 15 . 3 ARG HA H 4.25 0.02 1 16 . 3 ARG HB2 H 1.63 0.02 1 17 . 3 ARG HB3 H 1.63 0.02 1 18 . 3 ARG HG2 H 1.47 0.02 2 19 . 3 ARG HG3 H 1.41 0.02 2 20 . 3 ARG HD2 H 3.03 0.02 2 21 . 3 ARG HD3 H 2.85 0.02 2 22 . 3 ARG HE H 7.01 0.02 1 23 . 4 PRO HA H 4.27 0.02 1 24 . 4 PRO HB2 H 0.90 0.02 1 25 . 4 PRO HB3 H 0.90 0.02 1 26 . 4 PRO HG2 H 1.90 0.02 2 27 . 4 PRO HG3 H 1.72 0.02 2 28 . 4 PRO HD2 H 3.78 0.02 2 29 . 4 PRO HD3 H 3.54 0.02 2 30 . 5 THR H H 8.52 0.02 1 31 . 5 THR HA H 3.87 0.02 1 32 . 5 THR HB H 3.87 0.02 1 33 . 5 THR HG2 H 1.32 0.02 1 34 . 6 PHE H H 7.13 0.02 1 35 . 6 PHE HA H 4.55 0.02 1 36 . 6 PHE HB2 H 3.22 0.02 2 37 . 6 PHE HB3 H 3.10 0.02 2 38 . 6 PHE HD1 H 7.01 0.02 1 39 . 6 PHE HD2 H 7.01 0.02 1 40 . 6 PHE HE1 H 7.41 0.02 1 41 . 6 PHE HE2 H 7.41 0.02 1 42 . 6 PHE HZ H 7.36 0.02 1 43 . 7 CYS H H 7.21 0.02 1 44 . 7 CYS HA H 4.35 0.02 1 45 . 7 CYS HB2 H 2.80 0.02 2 46 . 7 CYS HB3 H 2.06 0.02 2 47 . 8 ASN H H 7.45 0.02 1 48 . 8 ASN HA H 4.98 0.02 1 49 . 8 ASN HB2 H 3.04 0.02 2 50 . 8 ASN HB3 H 2.76 0.02 2 51 . 8 ASN HD21 H 7.48 0.02 2 52 . 8 ASN HD22 H 6.86 0.02 2 53 . 9 LEU H H 7.45 0.02 1 54 . 9 LEU HA H 4.39 0.02 1 55 . 9 LEU HB2 H 1.92 0.02 1 56 . 9 LEU HB3 H 1.92 0.02 1 57 . 9 LEU HG H 1.64 0.02 1 58 . 9 LEU HD1 H 1.06 0.02 2 59 . 9 LEU HD2 H 0.95 0.02 2 60 . 10 LEU H H 8.30 0.02 1 61 . 10 LEU HA H 4.36 0.02 1 62 . 10 LEU HB2 H 1.62 0.02 2 63 . 10 LEU HB3 H 1.47 0.02 2 64 . 10 LEU HG H 1.85 0.02 1 65 . 10 LEU HD1 H 0.99 0.02 1 66 . 10 LEU HD2 H 0.99 0.02 1 67 . 11 PRO HA H 4.28 0.02 1 68 . 11 PRO HB2 H 0.47 0.02 2 69 . 11 PRO HB3 H 0.24 0.02 2 70 . 11 PRO HG2 H 0.67 0.02 2 71 . 11 PRO HG3 H 0.38 0.02 2 72 . 11 PRO HD2 H 3.36 0.02 2 73 . 11 PRO HD3 H 3.06 0.02 2 74 . 12 GLU H H 7.49 0.02 1 75 . 12 GLU HA H 4.74 0.02 1 76 . 12 GLU HB2 H 2.02 0.02 2 77 . 12 GLU HB3 H 1.75 0.02 2 78 . 12 GLU HG2 H 2.33 0.02 1 79 . 12 GLU HG3 H 2.33 0.02 1 80 . 13 THR H H 8.92 0.02 1 81 . 13 THR HA H 4.49 0.02 1 82 . 13 THR HB H 4.32 0.02 1 83 . 13 THR HG2 H 1.40 0.02 1 84 . 14 GLY H H 8.55 0.02 1 85 . 14 GLY HA2 H 4.31 0.02 2 86 . 14 GLY HA3 H 4.03 0.02 2 87 . 15 ARG H H 8.17 0.02 1 88 . 15 ARG HA H 4.43 0.02 1 89 . 15 ARG HB2 H 1.91 0.02 2 90 . 15 ARG HB3 H 1.76 0.02 2 91 . 15 ARG HG2 H 1.62 0.02 1 92 . 15 ARG HG3 H 1.62 0.02 1 93 . 15 ARG HD2 H 3.18 0.02 1 94 . 15 ARG HD3 H 3.18 0.02 1 95 . 15 ARG HE H 7.13 0.02 1 96 . 16 CYS H H 8.56 0.02 1 97 . 16 CYS HA H 4.55 0.02 1 98 . 16 CYS HB2 H 3.35 0.02 2 99 . 16 CYS HB3 H 2.80 0.02 2 100 . 17 ASN H H 8.04 0.02 1 101 . 17 ASN HA H 4.81 0.02 1 102 . 17 ASN HB2 H 2.81 0.02 2 103 . 17 ASN HB3 H 2.70 0.02 2 104 . 17 ASN HD21 H 7.41 0.02 2 105 . 17 ASN HD22 H 6.73 0.02 2 106 . 18 ALA H H 8.00 0.02 1 107 . 18 ALA HA H 4.31 0.02 1 108 . 18 ALA HB H 1.20 0.02 1 109 . 19 LEU H H 7.82 0.02 1 110 . 19 LEU HA H 4.35 0.02 1 111 . 19 LEU HB2 H 1.53 0.02 2 112 . 19 LEU HB3 H 1.40 0.02 2 113 . 19 LEU HG H 1.26 0.02 1 114 . 19 LEU HD1 H 0.82 0.02 2 115 . 19 LEU HD2 H 0.71 0.02 2 116 . 20 ILE H H 8.40 0.02 1 117 . 20 ILE HA H 4.54 0.02 1 118 . 20 ILE HB H 1.97 0.02 1 119 . 20 ILE HG12 H 0.94 0.02 1 120 . 20 ILE HG13 H 0.94 0.02 1 121 . 20 ILE HG2 H 1.40 0.02 1 122 . 20 ILE HD1 H 1.05 0.02 1 123 . 21 PRO HA H 4.56 0.02 1 124 . 21 PRO HB2 H 2.13 0.02 2 125 . 21 PRO HB3 H 1.88 0.02 2 126 . 21 PRO HG2 H 2.22 0.02 2 127 . 21 PRO HG3 H 1.99 0.02 2 128 . 21 PRO HD2 H 3.83 0.02 2 129 . 21 PRO HD3 H 3.74 0.02 2 130 . 22 ALA H H 8.52 0.02 1 131 . 22 ALA HA H 4.55 0.02 1 132 . 22 ALA HB H 0.97 0.02 1 133 . 23 PHE H H 9.17 0.02 1 134 . 23 PHE HA H 5.86 0.02 1 135 . 23 PHE HB2 H 2.88 0.02 2 136 . 23 PHE HB3 H 2.75 0.02 2 137 . 23 PHE HD1 H 6.82 0.02 1 138 . 23 PHE HD2 H 6.82 0.02 1 139 . 23 PHE HE1 H 7.38 0.02 1 140 . 23 PHE HE2 H 7.38 0.02 1 141 . 23 PHE HZ H 7.36 0.02 1 142 . 24 TYR H H 9.69 0.02 1 143 . 24 TYR HA H 5.23 0.02 1 144 . 24 TYR HB2 H 2.75 0.02 2 145 . 24 TYR HB3 H 2.71 0.02 2 146 . 24 TYR HD1 H 6.92 0.02 1 147 . 24 TYR HD2 H 6.92 0.02 1 148 . 24 TYR HE1 H 6.61 0.02 1 149 . 24 TYR HE2 H 6.61 0.02 1 150 . 25 TYR H H 10.55 0.02 1 151 . 25 TYR HA H 4.30 0.02 1 152 . 25 TYR HB2 H 3.60 0.02 2 153 . 25 TYR HB3 H 2.74 0.02 2 154 . 25 TYR HD1 H 7.19 0.02 1 155 . 25 TYR HD2 H 7.19 0.02 1 156 . 25 TYR HE1 H 6.34 0.02 1 157 . 25 TYR HE2 H 6.34 0.02 1 158 . 26 ASN H H 7.89 0.02 1 159 . 26 ASN HA H 4.65 0.02 1 160 . 26 ASN HB2 H 2.95 0.02 2 161 . 26 ASN HB3 H 2.15 0.02 2 162 . 26 ASN HD21 H 7.72 0.02 2 163 . 26 ASN HD22 H 7.32 0.02 2 164 . 27 SER H H 8.44 0.02 1 165 . 27 SER HA H 3.77 0.02 1 166 . 27 SER HB2 H 4.03 0.02 1 167 . 27 SER HB3 H 4.03 0.02 1 168 . 28 HIS H H 8.12 0.02 1 169 . 28 HIS HA H 4.45 0.02 1 170 . 28 HIS HB2 H 3.35 0.02 1 171 . 28 HIS HB3 H 3.35 0.02 1 172 . 28 HIS HD2 H 7.28 0.02 1 173 . 28 HIS HE1 H 8.62 0.02 1 174 . 29 LEU H H 7.29 0.02 1 175 . 29 LEU HA H 4.17 0.02 1 176 . 29 LEU HB2 H 1.47 0.02 2 177 . 29 LEU HB3 H 1.44 0.02 2 178 . 29 LEU HG H 1.13 0.02 1 179 . 29 LEU HD1 H 0.83 0.02 2 180 . 29 LEU HD2 H 0.75 0.02 2 181 . 30 HIS H H 7.75 0.02 1 182 . 30 HIS HA H 3.92 0.02 1 183 . 30 HIS HB2 H 3.52 0.02 2 184 . 30 HIS HB3 H 3.34 0.02 2 185 . 30 HIS HD2 H 7.20 0.02 1 186 . 30 HIS HE1 H 8.56 0.02 1 187 . 31 LYS H H 7.05 0.02 1 188 . 31 LYS HA H 4.67 0.02 1 189 . 31 LYS HB2 H 1.78 0.02 2 190 . 31 LYS HB3 H 1.58 0.02 2 191 . 31 LYS HG2 H 1.11 0.02 1 192 . 31 LYS HG3 H 1.11 0.02 1 193 . 31 LYS HD2 H 1.18 0.02 1 194 . 31 LYS HD3 H 1.18 0.02 1 195 . 31 LYS HE2 H 2.94 0.02 1 196 . 31 LYS HE3 H 2.94 0.02 1 197 . 32 CYS H H 8.99 0.02 1 198 . 32 CYS HA H 5.45 0.02 1 199 . 32 CYS HB2 H 3.50 0.02 2 200 . 32 CYS HB3 H 2.61 0.02 2 201 . 33 GLN H H 9.27 0.02 1 202 . 33 GLN HA H 4.82 0.02 1 203 . 33 GLN HB2 H 1.63 0.02 1 204 . 33 GLN HB3 H 1.63 0.02 1 205 . 33 GLN HG2 H 2.14 0.02 2 206 . 33 GLN HG3 H 2.05 0.02 2 207 . 33 GLN HE21 H 7.59 0.02 2 208 . 33 GLN HE22 H 6.91 0.02 2 209 . 34 LYS H H 8.42 0.02 1 210 . 34 LYS HA H 4.82 0.02 1 211 . 34 LYS HB2 H 1.69 0.02 2 212 . 34 LYS HB3 H 1.62 0.02 2 213 . 34 LYS HG2 H 0.98 0.02 1 214 . 34 LYS HG3 H 0.98 0.02 1 215 . 34 LYS HD2 H 1.19 0.02 1 216 . 34 LYS HD3 H 1.19 0.02 1 217 . 34 LYS HE2 H 2.90 0.02 1 218 . 34 LYS HE3 H 2.90 0.02 1 219 . 35 PHE H H 9.33 0.02 1 220 . 35 PHE HA H 4.85 0.02 1 221 . 35 PHE HB2 H 3.19 0.02 2 222 . 35 PHE HB3 H 3.04 0.02 2 223 . 35 PHE HD1 H 7.02 0.02 1 224 . 35 PHE HD2 H 7.02 0.02 1 225 . 35 PHE HE1 H 7.13 0.02 1 226 . 35 PHE HE2 H 7.13 0.02 1 227 . 35 PHE HZ H 6.86 0.02 1 228 . 36 ASN H H 8.34 0.02 1 229 . 36 ASN HA H 4.85 0.02 1 230 . 36 ASN HB2 H 2.60 0.02 2 231 . 36 ASN HB3 H 2.21 0.02 2 232 . 36 ASN HD21 H 7.34 0.02 2 233 . 36 ASN HD22 H 6.75 0.02 2 234 . 37 TYR H H 8.84 0.02 1 235 . 37 TYR HA H 4.73 0.02 1 236 . 37 TYR HB2 H 2.66 0.02 2 237 . 37 TYR HB3 H 2.39 0.02 2 238 . 37 TYR HD1 H 7.27 0.02 1 239 . 37 TYR HD2 H 7.27 0.02 1 240 . 37 TYR HE1 H 6.72 0.02 1 241 . 37 TYR HE2 H 6.72 0.02 1 242 . 38 GLY H H 8.44 0.02 1 243 . 38 GLY HA2 H 4.23 0.02 2 244 . 38 GLY HA3 H 3.44 0.02 2 245 . 39 GLY H H 8.02 0.02 1 246 . 39 GLY HA2 H 4.20 0.02 1 247 . 39 GLY HA3 H 4.20 0.02 1 248 . 40 CYS H H 7.72 0.02 1 249 . 40 CYS HA H 4.89 0.02 1 250 . 40 CYS HB2 H 3.53 0.02 2 251 . 40 CYS HB3 H 3.10 0.02 2 252 . 41 GLY H H 8.97 0.02 1 253 . 41 GLY HA2 H 4.01 0.02 2 254 . 41 GLY HA3 H 3.90 0.02 2 255 . 42 GLY H H 8.70 0.02 1 256 . 42 GLY HA2 H 4.38 0.02 2 257 . 42 GLY HA3 H 3.84 0.02 2 258 . 43 ASN H H 8.63 0.02 1 259 . 43 ASN HA H 4.82 0.02 1 260 . 43 ASN HB2 H 3.07 0.02 2 261 . 43 ASN HB3 H 2.78 0.02 2 262 . 43 ASN HD21 H 7.80 0.02 2 263 . 43 ASN HD22 H 7.61 0.02 2 264 . 44 ALA H H 7.85 0.02 1 265 . 44 ALA HA H 3.91 0.02 1 266 . 44 ALA HB H 0.61 0.02 1 267 . 45 ASN H H 7.96 0.02 1 268 . 45 ASN HA H 4.86 0.02 1 269 . 45 ASN HB2 H 3.18 0.02 2 270 . 45 ASN HB3 H 2.99 0.02 2 271 . 45 ASN HD21 H 7.91 0.02 2 272 . 45 ASN HD22 H 7.90 0.02 2 273 . 46 ASN H H 6.55 0.02 1 274 . 46 ASN HA H 4.85 0.02 1 275 . 46 ASN HB2 H 2.44 0.02 1 276 . 46 ASN HB3 H 2.44 0.02 1 277 . 46 ASN HD21 H 7.18 0.02 2 278 . 46 ASN HD22 H 6.82 0.02 2 279 . 47 PHE H H 9.78 0.02 1 280 . 47 PHE HA H 5.02 0.02 1 281 . 47 PHE HB2 H 3.33 0.02 2 282 . 47 PHE HB3 H 2.74 0.02 2 283 . 47 PHE HD1 H 7.28 0.02 1 284 . 47 PHE HD2 H 7.28 0.02 1 285 . 47 PHE HE1 H 7.80 0.02 1 286 . 47 PHE HE2 H 7.80 0.02 1 287 . 47 PHE HZ H 7.59 0.02 1 288 . 48 LYS H H 8.95 0.02 1 289 . 48 LYS HA H 4.63 0.02 1 290 . 48 LYS HB2 H 2.09 0.02 1 291 . 48 LYS HB3 H 2.09 0.02 1 292 . 48 LYS HG2 H 1.78 0.02 2 293 . 48 LYS HG3 H 1.75 0.02 2 294 . 48 LYS HD2 H 1.64 0.02 1 295 . 48 LYS HD3 H 1.64 0.02 1 296 . 48 LYS HE2 H 3.07 0.02 1 297 . 48 LYS HE3 H 3.07 0.02 1 298 . 49 THR H H 7.31 0.02 1 299 . 49 THR HA H 4.83 0.02 1 300 . 49 THR HB H 4.47 0.02 1 301 . 49 THR HG2 H 1.24 0.02 1 302 . 50 ILE H H 8.16 0.02 1 303 . 50 ILE HA H 3.05 0.02 1 304 . 50 ILE HB H 0.65 0.02 1 305 . 50 ILE HG12 H 1.00 0.02 2 306 . 50 ILE HG13 H 0.91 0.02 2 307 . 50 ILE HG2 H 0.76 0.02 1 308 . 50 ILE HD1 H 0.76 0.02 1 309 . 51 ASP H H 7.84 0.02 1 310 . 51 ASP HA H 4.28 0.02 1 311 . 51 ASP HB2 H 2.63 0.02 2 312 . 51 ASP HB3 H 2.58 0.02 2 313 . 52 GLU H H 7.58 0.02 1 314 . 52 GLU HA H 3.92 0.02 1 315 . 52 GLU HB2 H 2.25 0.02 1 316 . 52 GLU HB3 H 2.25 0.02 1 317 . 52 GLU HG2 H 2.56 0.02 1 318 . 52 GLU HG3 H 2.56 0.02 1 319 . 53 CYS H H 6.94 0.02 1 320 . 53 CYS HA H 1.89 0.02 1 321 . 53 CYS HB2 H 3.22 0.02 2 322 . 53 CYS HB3 H 2.92 0.02 2 323 . 54 GLN H H 8.61 0.02 1 324 . 54 GLN HA H 3.70 0.02 1 325 . 54 GLN HB2 H 2.16 0.02 2 326 . 54 GLN HB3 H 1.96 0.02 2 327 . 54 GLN HG2 H 2.55 0.02 2 328 . 54 GLN HG3 H 2.32 0.02 2 329 . 54 GLN HE21 H 7.16 0.02 2 330 . 54 GLN HE22 H 6.77 0.02 2 331 . 55 ARG H H 8.11 0.02 1 332 . 55 ARG HA H 3.92 0.02 1 333 . 55 ARG HB2 H 1.78 0.02 2 334 . 55 ARG HB3 H 1.71 0.02 2 335 . 55 ARG HG2 H 1.53 0.02 1 336 . 55 ARG HG3 H 1.53 0.02 1 337 . 55 ARG HD2 H 3.11 0.02 1 338 . 55 ARG HD3 H 3.11 0.02 1 339 . 55 ARG HE H 7.25 0.02 1 340 . 56 THR H H 7.47 0.02 1 341 . 56 THR HA H 4.03 0.02 1 342 . 56 THR HB H 3.92 0.02 1 343 . 56 THR HG2 H 1.56 0.02 1 344 . 57 CYS H H 7.83 0.02 1 345 . 57 CYS HA H 4.66 0.02 1 346 . 57 CYS HB2 H 2.19 0.02 2 347 . 57 CYS HB3 H 1.90 0.02 2 348 . 58 ALA H H 7.61 0.02 1 349 . 58 ALA HA H 4.28 0.02 1 350 . 58 ALA HB H 1.43 0.02 1 351 . 59 ALA H H 7.85 0.02 1 352 . 59 ALA HA H 4.18 0.02 1 353 . 59 ALA HB H 1.27 0.02 1 354 . 60 LYS H H 7.92 0.02 1 355 . 60 LYS HA H 4.19 0.02 1 356 . 60 LYS HB2 H 1.65 0.02 2 357 . 60 LYS HB3 H 1.60 0.02 2 358 . 60 LYS HG2 H 1.29 0.02 1 359 . 60 LYS HG3 H 1.29 0.02 1 360 . 61 TYR H H 8.04 0.02 1 361 . 61 TYR HA H 4.59 0.02 1 362 . 61 TYR HB2 H 3.12 0.02 2 363 . 61 TYR HB3 H 2.86 0.02 2 364 . 61 TYR HD1 H 7.02 0.02 1 365 . 61 TYR HD2 H 7.02 0.02 1 366 . 61 TYR HE1 H 7.13 0.02 1 367 . 61 TYR HE2 H 7.13 0.02 1 368 . 62 GLY H H 8.19 0.02 1 369 . 62 GLY HA2 H 3.93 0.02 1 370 . 62 GLY HA3 H 3.93 0.02 1 371 . 63 ARG H H 7.84 0.02 1 372 . 63 ARG HA H 4.23 0.02 1 373 . 63 ARG HB2 H 1.85 0.02 2 374 . 63 ARG HB3 H 1.74 0.02 2 375 . 63 ARG HG2 H 1.63 0.02 1 376 . 63 ARG HG3 H 1.63 0.02 1 377 . 63 ARG HD2 H 3.18 0.02 1 378 . 63 ARG HD3 H 3.18 0.02 1 379 . 63 ARG HE H 7.13 0.02 1 380 . 64 SER H H 8.49 0.02 1 381 . 64 SER HA H 4.46 0.02 1 382 . 64 SER HB2 H 3.92 0.02 1 383 . 64 SER HB3 H 3.92 0.02 1 384 . 65 SER H H 8.35 0.02 1 385 . 65 SER HA H 4.51 0.02 1 386 . 65 SER HB2 H 3.90 0.02 1 387 . 65 SER HB3 H 3.90 0.02 1 stop_ save_