data_17988 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Evolutionary diversification of Mesobuthus {alpha}-scorpion toxins affecting sodium channels. ; _BMRB_accession_number 17988 _BMRB_flat_file_name bmr17988.str _Entry_type original _Submission_date 2011-10-09 _Accession_date 2011-10-09 _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 Zhu Shunyi . . 2 Peigneur Steve . . 3 Gao Bin . . 4 Lu Xiuxiu . . 5 Cao Chunyang . . 6 Tytgat Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 368 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-14 update BMRB 'update entry citation' 2011-11-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_MCP _Saveframe_category entry_citation _Citation_full . _Citation_title 'Evolutionary Diversification of Mesobuthus -Scorpion Toxins Affecting Sodium Channels.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21969612 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhu Shunyi . . 2 Peigneur Steve . . 3 Gao Bin . . 4 Lu Xiuxiu . . 5 Cao Chunyang . . 6 Tytgat Jan . . stop_ _Journal_abbreviation 'Mol. Cell Proteomics' _Journal_name_full 'Molecular & cellular proteomics : MCP' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7187.264 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; ARDAYIAKPHNCVYECFDAF SSYCNGVCTKNGAKSGYCQI LGTYGNGCWCIALPDNVPIR IPGKCH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 ASP 4 ALA 5 TYR 6 ILE 7 ALA 8 LYS 9 PRO 10 HIS 11 ASN 12 CYS 13 VAL 14 TYR 15 GLU 16 CYS 17 PHE 18 ASP 19 ALA 20 PHE 21 SER 22 SER 23 TYR 24 CYS 25 ASN 26 GLY 27 VAL 28 CYS 29 THR 30 LYS 31 ASN 32 GLY 33 ALA 34 LYS 35 SER 36 GLY 37 TYR 38 CYS 39 GLN 40 ILE 41 LEU 42 GLY 43 THR 44 TYR 45 GLY 46 ASN 47 GLY 48 CYS 49 TRP 50 CYS 51 ILE 52 ALA 53 LEU 54 PRO 55 ASP 56 ASN 57 VAL 58 PRO 59 ILE 60 ARG 61 ILE 62 PRO 63 GLY 64 LYS 65 CYS 66 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 2LKB "Evolutionary Diversification Of Mesobuthus Alpha-Scorpion Toxins Affecting Sodium Channels" 100.00 66 100.00 100.00 2.75e-40 GB ABR21068 "venom sodium channel toxin-6 [Mesobuthus eupeus]" 100.00 86 98.48 98.48 1.39e-40 GB ADF49571 "venom sodium channel toxin 5, partial [Mesobuthus eupeus]" 100.00 67 98.48 98.48 1.21e-39 GB ADF49572 "venom sodium channel toxin 8 [Mesobuthus eupeus]" 100.00 67 96.97 96.97 1.39e-38 GB ADF49573 "venom sodium channel toxin 4, partial [Mesobuthus eupeus]" 100.00 67 96.97 96.97 8.31e-39 GB ADT82852 "sodium channel neurotoxin alpha type NaTxalpha-6 [Mesobuthus eupeus]" 100.00 74 98.48 98.48 1.20e-39 SP P86404 "RecName: Full=Neurotoxin MeuNaTx-4 [Mesobuthus eupeus]" 100.00 66 98.48 98.48 1.73e-39 SP P86405 "RecName: Full=Neurotoxin MeuNaTx-5 [Mesobuthus eupeus]" 100.00 66 100.00 100.00 2.75e-40 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 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 12 CYS SG 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 65 CYS SG single disulfide 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 16 CYS SG 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 38 CYS SG single disulfide 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 24 CYS SG 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 48 CYS SG single disulfide 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 28 CYS SG 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 50 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity scorpions Eukaryota 34646 Metazoa Mesobuthus eupeus . 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 $entity '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 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 90 % 'natural abundance' $entity 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 4.0 . pH pressure 1 . atm 'ionic strength' 0.05 . M 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 water H 1 protons ppm 4.76 internal direct . . . 1.000000000 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 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' _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 ALA HA H 4.192 0.011 1 2 1 1 ALA HB H 1.315 0.017 1 3 2 2 ARG H H 7.202 0.010 1 4 2 2 ARG HA H 4.263 0.043 1 5 2 2 ARG HB2 H 1.806 0.022 2 6 2 2 ARG HB3 H 1.748 0.017 2 7 2 2 ARG HG2 H 1.613 0.009 2 8 2 2 ARG HG3 H 0.621 0.002 2 9 2 2 ARG HD2 H 3.163 0.005 2 10 2 2 ARG HD3 H 2.926 0.012 2 11 3 3 ASP H H 8.627 0.018 1 12 3 3 ASP HA H 3.953 0.016 1 13 3 3 ASP HB2 H 2.921 0.131 2 14 3 3 ASP HB3 H 2.710 0.035 2 15 4 4 ALA H H 7.579 0.027 1 16 4 4 ALA HA H 3.281 0.044 1 17 4 4 ALA HB H 1.091 0.000 1 18 5 5 TYR H H 8.192 0.016 1 19 5 5 TYR HA H 4.463 0.034 1 20 5 5 TYR HB2 H 2.967 0.026 2 21 5 5 TYR HB3 H 2.941 0.013 2 22 5 5 TYR HD1 H 6.542 0.011 3 23 5 5 TYR HD2 H 6.664 0.036 3 24 5 5 TYR HE1 H 7.233 0.006 3 25 5 5 TYR HE2 H 7.233 0.006 3 26 6 6 ILE H H 8.258 0.014 1 27 6 6 ILE HA H 4.421 0.011 1 28 6 6 ILE HB H 1.755 0.027 1 29 6 6 ILE HG12 H 1.285 0.007 2 30 6 6 ILE HG13 H 1.264 0.007 2 31 6 6 ILE HD1 H 0.572 0.039 1 32 7 7 ALA H H 8.803 0.003 1 33 7 7 ALA HA H 4.207 0.020 1 34 7 7 ALA HB H 1.055 0.045 1 35 8 8 LYS H H 7.091 0.019 1 36 8 8 LYS HA H 4.194 0.023 1 37 8 8 LYS HB2 H 2.531 0.026 2 38 8 8 LYS HB3 H 2.263 0.013 2 39 8 8 LYS HG2 H 1.441 0.004 2 40 8 8 LYS HG3 H 1.325 0.002 2 41 8 8 LYS HD2 H 2.356 0.002 2 42 8 8 LYS HD3 H 2.356 0.002 2 43 8 8 LYS HE2 H 3.352 0.032 2 44 8 8 LYS HE3 H 3.062 0.006 2 45 9 9 PRO HA H 5.213 0.037 1 46 9 9 PRO HB2 H 3.080 0.008 2 47 9 9 PRO HB3 H 2.947 0.000 2 48 9 9 PRO HG2 H 2.621 0.031 2 49 9 9 PRO HG3 H 2.621 0.031 2 50 9 9 PRO HD2 H 3.821 0.006 2 51 9 9 PRO HD3 H 3.821 0.006 2 52 10 10 HIS H H 8.570 0.012 1 53 10 10 HIS HA H 4.682 0.018 1 54 10 10 HIS HB2 H 3.384 0.006 2 55 10 10 HIS HB3 H 3.005 0.004 2 56 10 10 HIS HD1 H 7.340 0.032 1 57 10 10 HIS HD2 H 7.343 0.009 1 58 10 10 HIS HE1 H 8.602 0.019 1 59 11 11 ASN H H 8.853 0.021 1 60 11 11 ASN HA H 4.682 0.018 1 61 11 11 ASN HB2 H 3.278 0.036 2 62 11 11 ASN HB3 H 3.010 0.013 2 63 11 11 ASN HD21 H 9.473 0.002 2 64 11 11 ASN HD22 H 9.973 0.009 2 65 12 12 CYS H H 8.139 0.028 1 66 12 12 CYS HA H 4.081 0.014 1 67 12 12 CYS HB2 H 2.784 0.032 2 68 12 12 CYS HB3 H 2.693 0.020 2 69 13 13 VAL H H 8.617 0.062 1 70 13 13 VAL HA H 3.834 0.003 1 71 13 13 VAL HB H 2.524 0.071 1 72 13 13 VAL HG1 H 0.780 0.004 2 73 13 13 VAL HG2 H 0.610 0.007 2 74 14 14 TYR H H 8.317 0.018 1 75 14 14 TYR HA H 5.246 0.013 1 76 14 14 TYR HB2 H 3.553 0.060 2 77 14 14 TYR HB3 H 3.553 0.060 2 78 14 14 TYR HD1 H 6.756 0.017 3 79 14 14 TYR HD2 H 6.756 0.017 3 80 14 14 TYR HE1 H 6.708 0.023 3 81 14 14 TYR HE2 H 6.708 0.023 3 82 15 15 GLU H H 8.549 0.022 1 83 15 15 GLU HA H 4.369 0.011 1 84 15 15 GLU HB2 H 1.983 0.033 2 85 15 15 GLU HB3 H 1.983 0.033 2 86 15 15 GLU HG2 H 2.333 0.034 2 87 15 15 GLU HG3 H 2.333 0.034 2 88 16 16 CYS H H 8.085 0.046 1 89 16 16 CYS HA H 4.440 0.052 1 90 16 16 CYS HB2 H 2.934 0.037 2 91 16 16 CYS HB3 H 2.650 0.011 2 92 17 17 PHE H H 9.325 0.031 1 93 17 17 PHE HA H 3.845 0.006 1 94 17 17 PHE HB2 H 3.206 0.026 2 95 17 17 PHE HB3 H 3.142 0.013 2 96 17 17 PHE HD1 H 6.644 0.012 3 97 17 17 PHE HD2 H 6.888 0.029 3 98 17 17 PHE HE1 H 7.248 0.008 3 99 17 17 PHE HE2 H 7.248 0.008 3 100 17 17 PHE HZ H 7.090 0.021 1 101 18 18 ASP H H 8.364 0.021 1 102 18 18 ASP HA H 3.840 0.019 1 103 18 18 ASP HB2 H 3.059 0.025 2 104 18 18 ASP HB3 H 3.059 0.025 2 105 19 19 ALA H H 7.513 0.005 1 106 19 19 ALA HA H 4.231 0.006 1 107 19 19 ALA HB H 1.097 0.028 1 108 20 20 PHE H H 7.931 0.012 1 109 20 20 PHE HA H 4.036 0.023 1 110 20 20 PHE HB2 H 3.186 0.015 2 111 20 20 PHE HB3 H 3.186 0.015 2 112 20 20 PHE HD1 H 6.872 0.004 3 113 20 20 PHE HD2 H 6.872 0.004 3 114 21 21 SER H H 8.909 0.024 1 115 21 21 SER HA H 4.040 0.010 1 116 21 21 SER HB2 H 3.828 0.012 2 117 21 21 SER HB3 H 3.739 0.030 2 118 22 22 SER H H 7.847 0.014 1 119 22 22 SER HA H 4.276 0.046 1 120 22 22 SER HB2 H 3.975 0.049 2 121 22 22 SER HB3 H 3.740 0.058 2 122 23 23 TYR H H 8.486 0.012 1 123 23 23 TYR HA H 4.637 0.052 1 124 23 23 TYR HB2 H 3.146 0.015 2 125 23 23 TYR HB3 H 2.881 0.003 2 126 23 23 TYR HD1 H 6.773 0.006 3 127 23 23 TYR HD2 H 7.015 0.056 3 128 23 23 TYR HE1 H 7.158 0.025 3 129 23 23 TYR HE2 H 7.158 0.025 3 130 24 24 CYS H H 9.170 0.005 1 131 24 24 CYS HA H 4.116 0.065 1 132 24 24 CYS HB2 H 2.885 0.012 2 133 24 24 CYS HB3 H 2.584 0.010 2 134 25 25 ASN H H 8.592 0.015 1 135 25 25 ASN HA H 4.165 0.070 1 136 25 25 ASN HB2 H 3.402 0.042 2 137 25 25 ASN HB3 H 3.009 0.004 2 138 25 25 ASN HD21 H 7.374 0.022 2 139 25 25 ASN HD22 H 9.966 0.000 2 140 26 26 GLY H H 8.351 0.017 1 141 26 26 GLY HA2 H 4.116 0.000 2 142 26 26 GLY HA3 H 3.951 0.013 2 143 27 27 VAL H H 7.498 0.039 1 144 27 27 VAL HA H 3.235 0.028 1 145 27 27 VAL HB H 1.507 0.033 1 146 27 27 VAL HG1 H -0.084 0.080 2 147 27 27 VAL HG2 H 0.274 0.080 2 148 28 28 CYS H H 8.619 0.008 1 149 28 28 CYS HA H 3.990 0.022 1 150 28 28 CYS HB2 H 2.886 0.012 2 151 28 28 CYS HB3 H 2.702 0.015 2 152 29 29 THR H H 8.535 0.018 1 153 29 29 THR HA H 3.766 0.010 1 154 29 29 THR HB H 4.523 0.012 1 155 29 29 THR HG2 H 1.330 0.010 1 156 30 30 LYS H H 8.797 0.000 1 157 30 30 LYS HA H 4.017 0.007 1 158 30 30 LYS HB2 H 1.738 0.023 2 159 30 30 LYS HB3 H 1.738 0.023 2 160 30 30 LYS HG2 H 1.370 0.035 2 161 30 30 LYS HG3 H 1.370 0.035 2 162 30 30 LYS HD2 H 1.645 0.008 2 163 30 30 LYS HD3 H 1.645 0.008 2 164 30 30 LYS HE2 H 3.161 0.007 2 165 30 30 LYS HE3 H 3.161 0.007 2 166 31 31 ASN H H 8.816 0.045 1 167 31 31 ASN HB2 H 3.227 0.045 2 168 31 31 ASN HB3 H 2.991 0.010 2 169 31 31 ASN HD21 H 6.888 0.013 2 170 31 31 ASN HD22 H 6.888 0.013 2 171 32 32 GLY H H 8.646 0.008 1 172 32 32 GLY HA2 H 4.065 0.010 2 173 32 32 GLY HA3 H 3.817 0.020 2 174 33 33 ALA H H 9.410 0.044 1 175 33 33 ALA HA H 3.441 0.046 1 176 33 33 ALA HB H 1.274 0.009 1 177 34 34 LYS H H 8.804 0.017 1 178 34 34 LYS HA H 4.660 0.026 1 179 34 34 LYS HB2 H 1.893 0.025 2 180 34 34 LYS HB3 H 1.893 0.025 2 181 34 34 LYS HG2 H 1.403 0.047 2 182 34 34 LYS HG3 H 1.403 0.047 2 183 34 34 LYS HD2 H 1.677 0.031 2 184 34 34 LYS HD3 H 1.677 0.031 2 185 34 34 LYS HE2 H 3.081 0.002 2 186 34 34 LYS HE3 H 3.081 0.002 2 187 34 34 LYS HZ H 5.209 0.030 1 188 35 35 SER H H 7.113 0.021 1 189 35 35 SER HA H 4.223 0.020 1 190 35 35 SER HB2 H 3.996 0.012 2 191 35 35 SER HB3 H 3.996 0.012 2 192 36 36 GLY H H 8.136 0.013 1 193 36 36 GLY HA2 H 3.945 0.031 2 194 36 36 GLY HA3 H 3.632 0.012 2 195 37 37 TYR H H 7.340 0.006 1 196 37 37 TYR HA H 5.083 0.033 1 197 37 37 TYR HB2 H 3.172 0.027 2 198 37 37 TYR HB3 H 3.172 0.027 2 199 37 37 TYR HD1 H 6.537 0.004 3 200 37 37 TYR HD2 H 6.663 0.009 3 201 37 37 TYR HE1 H 6.811 0.063 3 202 37 37 TYR HE2 H 6.811 0.063 3 203 38 38 CYS H H 8.464 0.011 1 204 38 38 CYS HA H 4.647 0.028 1 205 38 38 CYS HB2 H 2.742 0.027 2 206 38 38 CYS HB3 H 2.742 0.027 2 207 39 39 GLN H H 8.444 0.007 1 208 39 39 GLN HA H 4.375 0.011 1 209 39 39 GLN HB2 H 1.923 0.043 2 210 39 39 GLN HB3 H 1.923 0.043 2 211 39 39 GLN HG2 H 2.337 0.019 2 212 39 39 GLN HG3 H 2.208 0.014 2 213 39 39 GLN HE21 H 7.253 0.016 2 214 39 39 GLN HE22 H 7.253 0.016 2 215 40 40 ILE H H 8.254 0.005 1 216 40 40 ILE HA H 4.354 0.010 1 217 40 40 ILE HB H 1.971 0.018 1 218 40 40 ILE HG12 H 0.891 0.011 2 219 40 40 ILE HG13 H 0.891 0.011 2 220 40 40 ILE HG2 H 1.054 0.040 1 221 40 40 ILE HD1 H 0.846 0.009 1 222 41 41 LEU H H 8.214 0.006 1 223 41 41 LEU HA H 4.116 0.017 1 224 41 41 LEU HB2 H 1.868 0.045 2 225 41 41 LEU HB3 H 1.868 0.045 2 226 41 41 LEU HG H 1.812 0.045 1 227 41 41 LEU HD1 H 0.860 0.016 2 228 41 41 LEU HD2 H 0.860 0.016 2 229 42 42 GLY H H 7.865 0.008 1 230 42 42 GLY HA2 H 4.066 0.015 2 231 42 42 GLY HA3 H 3.870 0.054 2 232 43 43 THR H H 7.410 0.009 1 233 43 43 THR HA H 3.640 0.009 1 234 43 43 THR HB H 3.489 0.027 1 235 43 43 THR HG2 H 0.642 0.047 1 236 44 44 TYR H H 7.758 0.007 1 237 44 44 TYR HA H 3.984 0.000 1 238 44 44 TYR HB2 H 3.020 0.056 2 239 44 44 TYR HB3 H 3.020 0.056 2 240 44 44 TYR HD1 H 7.603 0.027 3 241 44 44 TYR HD2 H 7.603 0.027 3 242 44 44 TYR HE1 H 7.089 0.018 3 243 44 44 TYR HE2 H 7.089 0.018 3 244 45 45 GLY H H 7.520 0.020 1 245 45 45 GLY HA2 H 4.279 0.014 2 246 45 45 GLY HA3 H 3.656 0.017 2 247 46 46 ASN H H 8.103 0.016 1 248 46 46 ASN HA H 4.441 0.027 1 249 46 46 ASN HB2 H 2.946 0.035 2 250 46 46 ASN HB3 H 2.640 0.005 2 251 46 46 ASN HD21 H 9.452 0.025 2 252 46 46 ASN HD22 H 9.986 0.001 2 253 47 47 GLY H H 8.565 0.026 1 254 47 47 GLY HA2 H 4.101 0.059 2 255 47 47 GLY HA3 H 3.723 0.027 2 256 48 48 CYS H H 8.207 0.025 1 257 48 48 CYS HA H 4.067 0.017 1 258 48 48 CYS HB2 H 3.205 0.020 2 259 48 48 CYS HB3 H 3.205 0.020 2 260 49 49 TRP H H 8.354 0.039 1 261 49 49 TRP HA H 4.313 0.033 1 262 49 49 TRP HB2 H 3.030 0.047 2 263 49 49 TRP HB3 H 2.939 0.015 2 264 49 49 TRP HD1 H 7.058 0.023 1 265 49 49 TRP HE1 H 7.608 0.030 1 266 49 49 TRP HE3 H 8.523 0.013 1 267 49 49 TRP HZ2 H 5.577 0.018 1 268 49 49 TRP HZ3 H 6.874 0.004 1 269 49 49 TRP HH2 H 8.797 0.003 1 270 50 50 CYS H H 8.440 0.004 1 271 50 50 CYS HA H 4.498 0.031 1 272 50 50 CYS HB2 H 2.622 0.035 2 273 50 50 CYS HB3 H 2.622 0.035 2 274 51 51 ILE H H 8.131 0.030 1 275 51 51 ILE HA H 4.044 0.015 1 276 51 51 ILE HB H 1.905 0.010 1 277 51 51 ILE HG12 H 1.326 0.029 2 278 51 51 ILE HG13 H 1.326 0.029 2 279 51 51 ILE HG2 H 1.326 0.029 1 280 51 51 ILE HD1 H 0.621 0.013 1 281 52 52 ALA H H 7.854 0.005 1 282 52 52 ALA HA H 5.350 0.027 1 283 52 52 ALA HB H 0.852 0.009 1 284 53 53 LEU H H 8.998 0.009 1 285 53 53 LEU HA H 4.611 0.042 1 286 53 53 LEU HB2 H 2.522 0.016 2 287 53 53 LEU HB3 H 2.415 0.016 2 288 53 53 LEU HG H 1.207 0.007 1 289 53 53 LEU HD1 H 0.838 0.090 2 290 53 53 LEU HD2 H 0.838 0.090 2 291 54 54 PRO HA H 4.239 0.011 1 292 54 54 PRO HB2 H 2.221 0.016 2 293 54 54 PRO HB3 H 2.221 0.016 2 294 54 54 PRO HG2 H 1.981 0.004 2 295 54 54 PRO HG3 H 1.857 0.025 2 296 54 54 PRO HD2 H 3.758 0.024 2 297 54 54 PRO HD3 H 3.630 0.050 2 298 55 55 ASP H H 7.719 0.013 1 299 55 55 ASP HA H 4.388 0.021 1 300 55 55 ASP HB2 H 2.846 0.062 2 301 55 55 ASP HB3 H 2.727 0.005 2 302 56 56 ASN H H 8.860 0.008 1 303 56 56 ASN HA H 3.859 0.016 1 304 56 56 ASN HB2 H 2.774 0.017 2 305 56 56 ASN HB3 H 2.774 0.017 2 306 56 56 ASN HD21 H 7.239 0.008 2 307 56 56 ASN HD22 H 9.967 0.000 2 308 57 57 VAL H H 6.772 0.003 1 309 57 57 VAL HA H 3.222 0.004 1 310 57 57 VAL HB H 1.494 0.004 1 311 57 57 VAL HG1 H -0.101 0.003 2 312 57 57 VAL HG2 H 0.292 0.003 2 313 58 58 PRO HA H 4.243 0.015 1 314 58 58 PRO HB2 H 2.175 0.039 2 315 58 58 PRO HB3 H 2.175 0.039 2 316 58 58 PRO HG2 H 1.912 0.004 2 317 58 58 PRO HG3 H 1.912 0.004 2 318 58 58 PRO HD2 H 3.720 0.026 2 319 58 58 PRO HD3 H 3.720 0.026 2 320 59 59 ILE H H 7.850 0.009 1 321 59 59 ILE HA H 4.128 0.019 1 322 59 59 ILE HB H 1.691 0.010 1 323 59 59 ILE HG12 H 0.971 0.064 2 324 59 59 ILE HG13 H 1.123 0.025 2 325 59 59 ILE HG2 H 1.204 0.000 1 326 59 59 ILE HD1 H 0.774 0.003 1 327 60 60 ARG H H 7.544 0.037 1 328 60 60 ARG HA H 4.045 0.008 1 329 60 60 ARG HB2 H 1.627 0.013 2 330 60 60 ARG HB3 H 1.627 0.013 2 331 60 60 ARG HG2 H 1.483 0.044 2 332 60 60 ARG HG3 H 1.483 0.044 2 333 60 60 ARG HD2 H 2.938 0.027 2 334 60 60 ARG HD3 H 2.938 0.027 2 335 61 61 ILE H H 7.725 0.046 1 336 61 61 ILE HA H 4.373 0.017 1 337 61 61 ILE HB H 1.858 0.017 1 338 61 61 ILE HG12 H 1.414 0.031 2 339 61 61 ILE HG13 H 1.174 0.084 2 340 62 62 PRO HA H 4.279 0.007 1 341 62 62 PRO HB2 H 2.407 0.021 2 342 62 62 PRO HB3 H 2.407 0.021 2 343 62 62 PRO HG2 H 1.959 0.036 2 344 62 62 PRO HG3 H 1.959 0.036 2 345 63 63 GLY H H 8.437 0.001 1 346 63 63 GLY HA2 H 4.242 0.005 2 347 63 63 GLY HA3 H 4.115 0.035 2 348 64 64 LYS H H 8.213 0.009 1 349 64 64 LYS HA H 4.119 0.001 1 350 64 64 LYS HB2 H 1.973 0.004 2 351 64 64 LYS HB3 H 1.784 0.008 2 352 64 64 LYS HG2 H 1.436 0.030 2 353 64 64 LYS HG3 H 1.436 0.030 2 354 64 64 LYS HD2 H 1.583 0.018 2 355 64 64 LYS HD3 H 1.583 0.018 2 356 64 64 LYS HE2 H 2.915 0.025 2 357 64 64 LYS HE3 H 2.915 0.025 2 358 65 65 CYS H H 6.968 0.011 1 359 65 65 CYS HA H 4.588 0.029 1 360 65 65 CYS HB2 H 2.928 0.015 2 361 65 65 CYS HB3 H 2.341 0.019 2 362 66 66 HIS H H 9.265 0.065 1 363 66 66 HIS HA H 4.946 0.005 1 364 66 66 HIS HB2 H 3.316 0.018 2 365 66 66 HIS HB3 H 2.895 0.048 2 366 66 66 HIS HD1 H 7.236 0.012 1 367 66 66 HIS HD2 H 7.239 0.000 1 368 66 66 HIS HE1 H 8.471 0.006 1 stop_ save_