data_11044 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Magi4, a spider toxin from Macrothele gigas ; _BMRB_accession_number 11044 _BMRB_flat_file_name bmr11044.str _Entry_type new _Submission_date 2008-04-13 _Accession_date 2008-04-14 _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 Yamaji Nahoko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-09-09 update BMRB 'complete entry citation' 2009-07-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Synthesis, Solution Structure, and Phylum Selectivity of a Spider {delta}-Toxin That Slows Inactivation of Specific Voltage-gated Sodium Channel Subtypes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19592486 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yamaji Nahoko . . 2 Little Michelle J. . 3 Nishio Hideki . . 4 Billen Bert . . 5 Villegas Elba . . 6 Nishiuchi Yuji . . 7 Tytgat Jan . . 8 Nicholson Graham M. . 9 Corzo Gerardo . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24568 _Page_last 24582 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Magi4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label magi4 $magi4 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_magi4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common magi4 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; CGSKRAWCKEKKDCCCGYNC VYAWYNQQSSCERKWKYLFT GEC ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 GLY 3 SER 4 LYS 5 ARG 6 ALA 7 TRP 8 CYS 9 LYS 10 GLU 11 LYS 12 LYS 13 ASP 14 CYS 15 CYS 16 CYS 17 GLY 18 TYR 19 ASN 20 CYS 21 VAL 22 TYR 23 ALA 24 TRP 25 TYR 26 ASN 27 GLN 28 GLN 29 SER 30 SER 31 CYS 32 GLU 33 ARG 34 LYS 35 TRP 36 LYS 37 TYR 38 LEU 39 PHE 40 THR 41 GLY 42 GLU 43 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2ROO "Solution Structure Of Magi4, A Spider Toxin From Macrothele Gigas" 100.00 43 100.00 100.00 9.14e-21 DBJ BAC80149 "Magi 4 [Macrothele gigas]" 100.00 105 100.00 100.00 1.21e-22 SP P83560 "RecName: Full=Delta-hexatoxin-Mg1a; Short=Delta-HXTX-Mg1a; AltName: Full=Neurotoxin magi-4; Flags: Precursor" 100.00 105 100.00 100.00 1.21e-22 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _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 magi4 1 CYS SG magi4 15 CYS SG single disulfide magi4 8 CYS SG magi4 20 CYS SG single disulfide magi4 14 CYS SG magi4 31 CYS SG single disulfide magi4 16 CYS SG magi4 43 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name magi4 1 CYS HG magi4 8 CYS HG magi4 14 CYS HG magi4 15 CYS HG magi4 16 CYS HG magi4 20 CYS HG magi4 31 CYS HG magi4 43 CYS HG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $magi4 'Macrothele gigas' 223896 Eukaryota Metazoa Macrothele gigas 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 $magi4 'chemical synthesis' . . . . . 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 $magi4 3.7 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.9.1 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 2.4 . pH pressure 1 . atm 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 TSP H 1 'methyl protons' ppm 0 external indirect . . . 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 NOESY' '2D 1H-1H TOCSY' 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 magi4 _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 CYS HA H 4.60 0.02 1 2 1 1 CYS HB2 H 2.94 0.02 2 3 1 1 CYS HB3 H 3.26 0.02 2 4 2 2 GLY H H 8.95 0.02 1 5 2 2 GLY HA2 H 3.74 0.02 2 6 2 2 GLY HA3 H 4.14 0.02 2 7 3 3 SER H H 8.27 0.02 1 8 3 3 SER HA H 3.47 0.02 1 9 3 3 SER HB2 H 3.58 0.02 2 10 3 3 SER HB3 H 3.65 0.02 2 11 4 4 LYS H H 7.16 0.02 1 12 4 4 LYS HA H 3.69 0.02 1 13 4 4 LYS HB2 H 1.81 0.02 2 14 4 4 LYS HB3 H 1.92 0.02 2 15 4 4 LYS HD2 H 1.67 0.02 2 16 4 4 LYS HD3 H 1.67 0.02 2 17 4 4 LYS HG2 H 1.35 0.02 2 18 4 4 LYS HG3 H 1.41 0.02 2 19 4 4 LYS HZ H 7.52 0.02 1 20 5 5 ARG H H 8.77 0.02 1 21 5 5 ARG HA H 3.66 0.02 1 22 5 5 ARG HB2 H 2.03 0.02 2 23 5 5 ARG HB3 H 2.14 0.02 2 24 5 5 ARG HD2 H 3.19 0.02 2 25 5 5 ARG HD3 H 3.19 0.02 2 26 5 5 ARG HE H 7.19 0.02 1 27 5 5 ARG HG2 H 1.62 0.02 2 28 5 5 ARG HG3 H 1.69 0.02 2 29 6 6 ALA H H 8.16 0.02 1 30 6 6 ALA HA H 4.16 0.02 1 31 6 6 ALA HB H 1.30 0.02 1 32 7 7 TRP H H 8.32 0.02 1 33 7 7 TRP HA H 4.60 0.02 1 34 7 7 TRP HB2 H 3.22 0.02 2 35 7 7 TRP HB3 H 3.22 0.02 2 36 7 7 TRP HD1 H 7.36 0.02 1 37 7 7 TRP HE1 H 10.0 0.02 1 38 7 7 TRP HZ2 H 7.44 0.02 1 39 8 8 CYS H H 7.14 0.02 1 40 8 8 CYS HA H 4.39 0.02 1 41 8 8 CYS HB2 H 2.98 0.02 2 42 8 8 CYS HB3 H 3.27 0.02 2 43 9 9 LYS H H 8.64 0.02 1 44 9 9 LYS HA H 4.28 0.02 1 45 9 9 LYS HB2 H 1.77 0.02 2 46 9 9 LYS HB3 H 1.80 0.02 2 47 9 9 LYS HD2 H 1.74 0.02 2 48 9 9 LYS HD3 H 1.74 0.02 2 49 9 9 LYS HE2 H 3.04 0.02 2 50 9 9 LYS HE3 H 3.04 0.02 2 51 9 9 LYS HG2 H 1.38 0.02 2 52 9 9 LYS HG3 H 1.38 0.02 2 53 9 9 LYS HZ H 7.61 0.02 1 54 10 10 GLU H H 8.01 0.02 1 55 10 10 GLU HA H 4.69 0.02 1 56 10 10 GLU HB2 H 1.90 0.02 2 57 10 10 GLU HB3 H 2.39 0.02 2 58 10 10 GLU HG2 H 2.29 0.02 2 59 10 10 GLU HG3 H 2.29 0.02 2 60 11 11 LYS H H 8.97 0.02 1 61 11 11 LYS HA H 3.78 0.02 1 62 11 11 LYS HB2 H 1.90 0.02 2 63 11 11 LYS HB3 H 2.12 0.02 2 64 11 11 LYS HD2 H 1.77 0.02 2 65 11 11 LYS HD3 H 1.77 0.02 2 66 11 11 LYS HE2 H 3.04 0.02 2 67 11 11 LYS HE3 H 3.04 0.02 2 68 11 11 LYS HG2 H 1.54 0.02 2 69 11 11 LYS HG3 H 1.58 0.02 2 70 11 11 LYS HZ H 7.58 0.02 1 71 12 12 LYS H H 8.27 0.02 1 72 12 12 LYS HA H 4.31 0.02 1 73 12 12 LYS HB2 H 1.87 0.02 2 74 12 12 LYS HB3 H 1.95 0.02 2 75 12 12 LYS HD2 H 1.67 0.02 2 76 12 12 LYS HD3 H 1.67 0.02 2 77 12 12 LYS HE2 H 2.97 0.02 2 78 12 12 LYS HE3 H 2.97 0.02 2 79 12 12 LYS HG2 H 1.35 0.02 2 80 12 12 LYS HG3 H 1.43 0.02 2 81 12 12 LYS HZ H 7.51 0.02 1 82 13 13 ASP H H 7.84 0.02 1 83 13 13 ASP HA H 4.59 0.02 1 84 13 13 ASP HB2 H 2.93 0.02 2 85 13 13 ASP HB3 H 3.05 0.02 2 86 14 14 CYS H H 8.28 0.02 1 87 14 14 CYS HA H 5.19 0.02 1 88 14 14 CYS HB2 H 2.78 0.02 2 89 14 14 CYS HB3 H 3.16 0.02 2 90 15 15 CYS H H 9.46 0.02 1 91 15 15 CYS HA H 4.62 0.02 1 92 15 15 CYS HB2 H 2.33 0.02 2 93 15 15 CYS HB3 H 3.47 0.02 2 94 16 16 CYS H H 8.72 0.02 1 95 16 16 CYS HA H 4.47 0.02 1 96 16 16 CYS HB2 H 3.13 0.02 2 97 16 16 CYS HB3 H 3.26 0.02 2 98 17 17 GLY H H 9.33 0.02 1 99 17 17 GLY HA2 H 3.23 0.02 2 100 17 17 GLY HA3 H 4.04 0.02 2 101 18 18 TYR H H 8.20 0.02 1 102 18 18 TYR HA H 4.70 0.02 1 103 18 18 TYR HB2 H 2.50 0.02 2 104 18 18 TYR HB3 H 3.37 0.02 2 105 18 18 TYR HD1 H 6.62 0.02 3 106 18 18 TYR HD2 H 6.62 0.02 3 107 18 18 TYR HE1 H 6.62 0.02 3 108 18 18 TYR HE2 H 6.62 0.02 3 109 19 19 ASN H H 8.98 0.02 1 110 19 19 ASN HA H 4.97 0.02 1 111 19 19 ASN HB2 H 2.38 0.02 2 112 19 19 ASN HB3 H 2.61 0.02 2 113 19 19 ASN HD21 H 6.88 0.02 2 114 19 19 ASN HD22 H 7.57 0.02 2 115 20 20 CYS H H 8.68 0.02 1 116 20 20 CYS HA H 4.87 0.02 1 117 20 20 CYS HB2 H 2.59 0.02 2 118 20 20 CYS HB3 H 2.70 0.02 2 119 21 21 VAL H H 9.00 0.02 1 120 21 21 VAL HA H 4.31 0.02 1 121 21 21 VAL HB H 1.98 0.02 1 122 21 21 VAL HG1 H 0.88 0.02 2 123 21 21 VAL HG2 H 0.88 0.02 2 124 22 22 TYR H H 8.79 0.02 1 125 22 22 TYR HA H 4.57 0.02 1 126 22 22 TYR HB2 H 2.73 0.02 2 127 22 22 TYR HB3 H 2.90 0.02 2 128 22 22 TYR HD1 H 6.87 0.02 3 129 22 22 TYR HD2 H 6.87 0.02 3 130 22 22 TYR HE1 H 6.51 0.02 3 131 22 22 TYR HE2 H 6.51 0.02 3 132 23 23 ALA H H 7.97 0.02 1 133 23 23 ALA HA H 4.41 0.02 1 134 23 23 ALA HB H 1.02 0.02 1 135 24 24 TRP H H 8.10 0.02 1 136 24 24 TRP HA H 4.13 0.02 1 137 24 24 TRP HB2 H 3.29 0.02 2 138 24 24 TRP HB3 H 3.40 0.02 2 139 24 24 TRP HD1 H 7.43 0.02 1 140 24 24 TRP HE1 H 10.3 0.02 1 141 24 24 TRP HZ2 H 7.54 0.02 1 142 25 25 TYR H H 6.98 0.02 1 143 25 25 TYR HA H 3.95 0.02 1 144 25 25 TYR HB2 H 2.09 0.02 2 145 25 25 TYR HB3 H 2.73 0.02 2 146 25 25 TYR HD1 H 6.66 0.02 3 147 25 25 TYR HD2 H 6.66 0.02 3 148 25 25 TYR HE1 H 6.74 0.02 3 149 25 25 TYR HE2 H 6.74 0.02 3 150 26 26 ASN H H 6.90 0.02 1 151 26 26 ASN HA H 4.65 0.02 1 152 26 26 ASN HB2 H 2.63 0.02 2 153 26 26 ASN HB3 H 2.76 0.02 2 154 26 26 ASN HD21 H 6.57 0.02 2 155 26 26 ASN HD22 H 7.44 0.02 2 156 27 27 GLN H H 7.78 0.02 1 157 27 27 GLN HA H 3.86 0.02 1 158 27 27 GLN HB2 H 2.19 0.02 2 159 27 27 GLN HB3 H 2.31 0.02 2 160 27 27 GLN HE21 H 6.51 0.02 2 161 27 27 GLN HE22 H 6.51 0.02 2 162 27 27 GLN HG2 H 2.34 0.02 2 163 27 27 GLN HG3 H 2.34 0.02 2 164 28 28 GLN H H 7.54 0.02 1 165 28 28 GLN HA H 4.62 0.02 1 166 28 28 GLN HB2 H 1.76 0.02 2 167 28 28 GLN HB3 H 2.10 0.02 2 168 28 28 GLN HE21 H 7.23 0.02 2 169 28 28 GLN HG2 H 2.18 0.02 2 170 29 29 SER H H 8.48 0.02 1 171 29 29 SER HA H 5.30 0.02 1 172 29 29 SER HB2 H 3.39 0.02 2 173 29 29 SER HB3 H 3.69 0.02 2 174 30 30 SER H H 8.54 0.02 1 175 30 30 SER HA H 5.31 0.02 1 176 30 30 SER HB2 H 3.39 0.02 2 177 30 30 SER HB3 H 3.69 0.02 2 178 31 31 CYS H H 9.10 0.02 1 179 31 31 CYS HA H 5.34 0.02 1 180 31 31 CYS HB2 H 2.37 0.02 2 181 31 31 CYS HB3 H 2.99 0.02 2 182 32 32 GLU H H 9.55 0.02 1 183 32 32 GLU HA H 4.96 0.02 1 184 32 32 GLU HB2 H 1.69 0.02 2 185 32 32 GLU HB3 H 1.69 0.02 2 186 32 32 GLU HG2 H 2.24 0.02 2 187 32 32 GLU HG3 H 2.46 0.02 2 188 33 33 ARG H H 9.31 0.02 1 189 33 33 ARG HA H 3.81 0.02 1 190 33 33 ARG HB2 H 1.27 0.02 2 191 33 33 ARG HB3 H 1.49 0.02 2 192 33 33 ARG HD2 H 2.60 0.02 2 193 33 33 ARG HD3 H 2.63 0.02 2 194 33 33 ARG HE H 6.73 0.02 1 195 33 33 ARG HG2 H 1.17 0.02 2 196 33 33 ARG HG3 H 1.17 0.02 2 197 34 34 LYS H H 8.24 0.02 1 198 34 34 LYS HA H 4.16 0.02 1 199 34 34 LYS HB2 H 1.32 0.02 2 200 34 34 LYS HB3 H 1.41 0.02 2 201 34 34 LYS HD2 H 1.40 0.02 2 202 34 34 LYS HD3 H 1.40 0.02 2 203 34 34 LYS HE2 H 2.73 0.02 2 204 34 34 LYS HE3 H 2.73 0.02 2 205 34 34 LYS HG2 H 1.02 0.02 2 206 34 34 LYS HG3 H 1.02 0.02 2 207 34 34 LYS HZ H 7.55 0.02 1 208 35 35 TRP H H 7.85 0.02 1 209 35 35 TRP HA H 4.69 0.02 1 210 35 35 TRP HB2 H 3.14 0.02 2 211 35 35 TRP HB3 H 3.25 0.02 2 212 35 35 TRP HD1 H 7.20 0.02 1 213 35 35 TRP HE1 H 10.1 0.02 1 214 35 35 TRP HH2 H 7.38 0.02 1 215 35 35 TRP HZ2 H 7.38 0.02 1 216 35 35 TRP HZ3 H 7.19 0.02 1 217 36 36 LYS H H 8.36 0.02 1 218 36 36 LYS HA H 3.97 0.02 1 219 36 36 LYS HB2 H 1.54 0.02 2 220 36 36 LYS HB3 H 1.54 0.02 2 221 36 36 LYS HD2 H 1.54 0.02 2 222 36 36 LYS HD3 H 1.54 0.02 2 223 36 36 LYS HE2 H 2.84 0.02 2 224 36 36 LYS HE3 H 2.84 0.02 2 225 36 36 LYS HG2 H 0.96 0.02 2 226 36 36 LYS HG3 H 1.06 0.02 2 227 36 36 LYS HZ H 7.49 0.02 1 228 37 37 TYR H H 7.75 0.02 1 229 37 37 TYR HA H 4.52 0.02 1 230 37 37 TYR HB2 H 2.84 0.02 2 231 37 37 TYR HB3 H 2.96 0.02 2 232 37 37 TYR HD1 H 7.00 0.02 3 233 37 37 TYR HE1 H 6.75 0.02 3 234 38 38 LEU H H 8.02 0.02 1 235 38 38 LEU HA H 4.20 0.02 1 236 38 38 LEU HB2 H 1.45 0.02 2 237 38 38 LEU HB3 H 1.45 0.02 2 238 38 38 LEU HD1 H 0.76 0.02 2 239 38 38 LEU HD2 H 0.83 0.02 2 240 38 38 LEU HG H 1.40 0.02 1 241 39 39 PHE H H 7.89 0.02 1 242 39 39 PHE HA H 4.53 0.02 1 243 39 39 PHE HB2 H 2.76 0.02 2 244 39 39 PHE HB3 H 2.97 0.02 2 245 39 39 PHE HD1 H 7.10 0.02 3 246 39 39 PHE HD2 H 7.22 0.02 3 247 40 40 THR H H 8.06 0.02 1 248 40 40 THR HA H 4.17 0.02 1 249 40 40 THR HB H 4.17 0.02 1 250 41 41 GLY H H 7.50 0.02 1 251 41 41 GLY HA2 H 3.70 0.02 2 252 41 41 GLY HA3 H 3.91 0.02 2 253 42 42 GLU H H 7.88 0.02 1 254 42 42 GLU HA H 4.35 0.02 1 255 42 42 GLU HB2 H 1.79 0.02 2 256 42 42 GLU HB3 H 2.04 0.02 2 257 42 42 GLU HG2 H 2.39 0.02 2 258 42 42 GLU HG3 H 2.39 0.02 2 259 43 43 CYS H H 8.43 0.02 1 260 43 43 CYS HA H 4.70 0.02 1 261 43 43 CYS HB2 H 3.00 0.02 2 262 43 43 CYS HB3 H 3.40 0.02 2 stop_ save_