data_34078 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of alpha-mammal toxin BeM9 ; _BMRB_accession_number 34078 _BMRB_flat_file_name bmr34078.str _Entry_type original _Submission_date 2016-12-14 _Accession_date 2016-12-14 _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 Mineev K. S. . 2 Kuldushev N. A. . 3 Berkut A. A. . 4 Grishin E. V. . 5 Vassilevski A. A. . 6 Arseniev A. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 387 "13C chemical shifts" 151 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-27 update BMRB 'update entry citation' 2018-01-12 original author 'original release' stop_ _Original_release_date 2018-01-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Refined structure of BeM9 reveals arginine hand, an overlooked structural motif in scorpion toxins affecting sodium channels ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30007037 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuldyushev Nikita A. . 2 Mineev Konstantin S. . 3 Berkut Antonina A. . 4 Peigneur Steve . . 5 Arseniev Alexander S. . 6 Tytgat Jan . . 7 Grishin Eugene V. . 8 Vassilevski Alexander A. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 86 _Journal_issue 10 _Journal_ISSN 1097-0134 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1117 _Page_last 1122 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Alpha-mammal toxin BeM9' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7351.345 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; ARDAYIAKPHNCVYECYNPK GSYCNDLCTENGAESGYCQI LGKYGNACWCIQLPDNVPIR 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 TYR 18 ASN 19 PRO 20 LYS 21 GLY 22 SER 23 TYR 24 CYS 25 ASN 26 ASP 27 LEU 28 CYS 29 THR 30 GLU 31 ASN 32 GLY 33 ALA 34 GLU 35 SER 36 GLY 37 TYR 38 CYS 39 GLN 40 ILE 41 LEU 42 GLY 43 LYS 44 TYR 45 GLY 46 ASN 47 ALA 48 CYS 49 TRP 50 CYS 51 ILE 52 GLN 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 . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Lesser Asian scorpion' 34648 Eukaryota 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 15N] Alpha-mammal toxin BeM9, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 'ionic strength' 10 . mM pH 3.5 . pH pressure 1 . Pa temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY '2D 1H-1H TOCSY' '2D DQF-COSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNHB' '3D HNHA' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 4.246 0.020 1 2 1 1 ALA HB H 1.086 0.020 1 3 1 1 ALA CA C 51.446 0.400 1 4 1 1 ALA CB C 19.026 0.400 1 5 2 2 ARG H H 8.758 0.020 1 6 2 2 ARG HA H 4.714 0.020 1 7 2 2 ARG HB2 H 1.920 0.020 2 8 2 2 ARG HB3 H 1.675 0.020 2 9 2 2 ARG HG2 H 1.477 0.020 2 10 2 2 ARG HG3 H 1.346 0.020 2 11 2 2 ARG HD2 H 3.099 0.020 2 12 2 2 ARG HD3 H 3.034 0.020 2 13 2 2 ARG HE H 7.803 0.020 1 14 2 2 ARG CB C 32.499 0.400 1 15 2 2 ARG CG C 25.118 0.400 1 16 2 2 ARG CD C 44.043 0.400 1 17 2 2 ARG N N 114.764 0.400 1 18 2 2 ARG NE N 86.545 0.400 1 19 3 3 ASP H H 8.474 0.020 1 20 3 3 ASP HA H 5.206 0.020 1 21 3 3 ASP HB2 H 2.811 0.020 2 22 3 3 ASP HB3 H 2.673 0.020 2 23 3 3 ASP CB C 38.507 0.400 1 24 3 3 ASP N N 123.808 0.400 1 25 4 4 ALA H H 7.648 0.020 1 26 4 4 ALA HA H 3.489 0.020 1 27 4 4 ALA HB H 1.104 0.020 1 28 4 4 ALA CA C 51.515 0.400 1 29 4 4 ALA CB C 22.825 0.400 1 30 4 4 ALA N N 124.610 0.400 1 31 5 5 TYR H H 8.389 0.020 1 32 5 5 TYR HA H 5.186 0.020 1 33 5 5 TYR HB2 H 3.116 0.020 2 34 5 5 TYR HB3 H 3.027 0.020 2 35 5 5 TYR HD1 H 7.691 0.020 1 36 5 5 TYR HD2 H 7.691 0.020 1 37 5 5 TYR HE1 H 7.072 0.020 1 38 5 5 TYR HE2 H 7.072 0.020 1 39 5 5 TYR CB C 39.082 0.400 1 40 5 5 TYR CD1 C 133.880 0.400 3 41 5 5 TYR CE1 C 118.537 0.400 3 42 5 5 TYR N N 118.261 0.400 1 43 6 6 ILE H H 6.426 0.020 1 44 6 6 ILE HA H 4.048 0.020 1 45 6 6 ILE HB H 1.812 0.020 1 46 6 6 ILE HG12 H 1.341 0.020 2 47 6 6 ILE HG13 H 1.724 0.020 2 48 6 6 ILE HG2 H 0.816 0.020 1 49 6 6 ILE HD1 H 0.703 0.020 1 50 6 6 ILE CB C 38.617 0.400 1 51 6 6 ILE CG1 C 28.842 0.400 1 52 6 6 ILE CG2 C 14.521 0.400 1 53 6 6 ILE CD1 C 13.609 0.400 1 54 6 6 ILE N N 123.650 0.400 1 55 7 7 ALA H H 7.904 0.020 1 56 7 7 ALA HA H 5.295 0.020 1 57 7 7 ALA HB H 0.906 0.020 1 58 7 7 ALA CA C 50.100 0.400 1 59 7 7 ALA CB C 20.164 0.400 1 60 7 7 ALA N N 126.692 0.400 1 61 8 8 LYS H H 8.620 0.020 1 62 8 8 LYS HA H 4.582 0.020 1 63 8 8 LYS HB2 H 0.939 0.020 2 64 8 8 LYS HB3 H 0.868 0.020 2 65 8 8 LYS HG2 H 0.672 0.020 2 66 8 8 LYS HG3 H 0.672 0.020 2 67 8 8 LYS HD2 H 1.047 0.020 2 68 8 8 LYS HD3 H 0.917 0.020 2 69 8 8 LYS HE2 H 2.581 0.020 2 70 8 8 LYS HE3 H 2.581 0.020 2 71 8 8 LYS CB C 32.428 0.400 1 72 8 8 LYS CG C 22.770 0.400 1 73 8 8 LYS CD C 28.905 0.400 1 74 8 8 LYS CE C 41.415 0.400 1 75 8 8 LYS N N 123.264 0.400 1 76 9 9 PRO HA H 4.345 0.020 1 77 9 9 PRO HB2 H 1.352 0.020 2 78 9 9 PRO HB3 H 1.218 0.020 2 79 9 9 PRO HG2 H 1.841 0.020 2 80 9 9 PRO HG3 H 1.954 0.020 2 81 9 9 PRO HD2 H 3.746 0.020 2 82 9 9 PRO HD3 H 3.388 0.020 2 83 9 9 PRO CB C 30.571 0.400 1 84 9 9 PRO CG C 27.684 0.400 1 85 9 9 PRO CD C 49.840 0.400 1 86 10 10 HIS H H 7.711 0.020 1 87 10 10 HIS HA H 4.436 0.020 1 88 10 10 HIS HB2 H 2.798 0.020 2 89 10 10 HIS HB3 H 2.341 0.020 2 90 10 10 HIS HD2 H 7.381 0.020 1 91 10 10 HIS HE1 H 8.650 0.020 1 92 10 10 HIS CB C 26.642 0.400 1 93 10 10 HIS CD2 C 119.723 0.400 1 94 10 10 HIS CE1 C 135.761 0.400 1 95 10 10 HIS N N 123.337 0.400 1 96 11 11 ASN H H 8.994 0.020 1 97 11 11 ASN HA H 4.139 0.020 1 98 11 11 ASN HB2 H 3.914 0.020 2 99 11 11 ASN HB3 H 2.216 0.020 2 100 11 11 ASN HD21 H 6.806 0.020 2 101 11 11 ASN HD22 H 6.551 0.020 2 102 11 11 ASN CB C 37.150 0.400 1 103 11 11 ASN N N 121.969 0.400 1 104 11 11 ASN ND2 N 108.196 0.400 1 105 12 12 CYS H H 8.055 0.020 1 106 12 12 CYS HA H 4.905 0.020 1 107 12 12 CYS HB2 H 3.180 0.020 2 108 12 12 CYS HB3 H 2.405 0.020 2 109 12 12 CYS CB C 45.161 0.400 1 110 12 12 CYS N N 112.225 0.400 1 111 13 13 VAL H H 7.915 0.020 1 112 13 13 VAL HA H 4.687 0.020 1 113 13 13 VAL HB H 2.573 0.020 1 114 13 13 VAL HG1 H 0.732 0.020 2 115 13 13 VAL HG2 H 0.495 0.020 2 116 13 13 VAL CB C 31.592 0.400 1 117 13 13 VAL CG1 C 17.028 0.400 2 118 13 13 VAL CG2 C 21.945 0.400 2 119 13 13 VAL N N 112.169 0.400 1 120 14 14 TYR H H 8.790 0.020 1 121 14 14 TYR HA H 4.452 0.020 1 122 14 14 TYR HB2 H 2.865 0.020 2 123 14 14 TYR HB3 H 2.744 0.020 2 124 14 14 TYR HD1 H 7.212 0.020 1 125 14 14 TYR HD2 H 7.212 0.020 1 126 14 14 TYR HE1 H 6.597 0.020 1 127 14 14 TYR HE2 H 6.597 0.020 1 128 14 14 TYR CB C 37.586 0.400 1 129 14 14 TYR CD1 C 133.621 0.400 3 130 14 14 TYR CE1 C 116.904 0.400 3 131 14 14 TYR N N 119.600 0.400 1 132 15 15 GLU H H 8.233 0.020 1 133 15 15 GLU HA H 4.666 0.020 1 134 15 15 GLU HB2 H 2.040 0.020 2 135 15 15 GLU HB3 H 1.954 0.020 2 136 15 15 GLU HG2 H 2.502 0.020 2 137 15 15 GLU HG3 H 2.349 0.020 2 138 15 15 GLU CB C 28.717 0.400 1 139 15 15 GLU CG C 33.620 0.400 1 140 15 15 GLU N N 122.970 0.400 1 141 16 16 CYS H H 7.280 0.020 1 142 16 16 CYS HA H 4.741 0.020 1 143 16 16 CYS HB2 H 3.415 0.020 2 144 16 16 CYS HB3 H 3.240 0.020 2 145 16 16 CYS CB C 46.831 0.400 1 146 16 16 CYS N N 116.362 0.400 1 147 17 17 TYR H H 8.455 0.020 1 148 17 17 TYR HA H 4.652 0.020 1 149 17 17 TYR HB2 H 3.227 0.020 2 150 17 17 TYR HB3 H 2.711 0.020 2 151 17 17 TYR HD1 H 7.070 0.020 1 152 17 17 TYR HD2 H 7.070 0.020 1 153 17 17 TYR HE1 H 6.753 0.020 1 154 17 17 TYR HE2 H 6.753 0.020 1 155 17 17 TYR CB C 40.067 0.400 1 156 17 17 TYR CD1 C 132.645 0.400 3 157 17 17 TYR CE1 C 117.378 0.400 3 158 17 17 TYR N N 116.643 0.400 1 159 18 18 ASN H H 7.762 0.020 1 160 18 18 ASN HA H 5.201 0.020 1 161 18 18 ASN HB2 H 3.093 0.020 2 162 18 18 ASN HB3 H 2.888 0.020 2 163 18 18 ASN HD21 H 7.773 0.020 2 164 18 18 ASN HD22 H 7.106 0.020 2 165 18 18 ASN N N 116.814 0.400 1 166 18 18 ASN ND2 N 112.342 0.400 1 167 19 19 PRO HA H 4.449 0.020 1 168 19 19 PRO HB2 H 2.419 0.020 2 169 19 19 PRO HB3 H 2.164 0.020 2 170 19 19 PRO HG2 H 2.096 0.020 2 171 19 19 PRO HG3 H 2.096 0.020 2 172 19 19 PRO HD2 H 4.068 0.020 2 173 19 19 PRO HD3 H 3.839 0.020 2 174 19 19 PRO CB C 33.642 0.400 1 175 19 19 PRO CG C 26.812 0.400 1 176 19 19 PRO CD C 50.957 0.400 1 177 20 20 LYS H H 8.066 0.020 1 178 20 20 LYS HA H 4.623 0.020 1 179 20 20 LYS HB2 H 2.046 0.020 2 180 20 20 LYS HB3 H 1.779 0.020 2 181 20 20 LYS HG2 H 1.512 0.020 2 182 20 20 LYS HG3 H 1.461 0.020 2 183 20 20 LYS HD2 H 1.730 0.020 2 184 20 20 LYS HD3 H 1.730 0.020 2 185 20 20 LYS HE2 H 3.032 0.020 2 186 20 20 LYS HE3 H 3.032 0.020 2 187 20 20 LYS CB C 32.283 0.400 1 188 20 20 LYS CG C 23.107 0.400 1 189 20 20 LYS CD C 28.486 0.400 1 190 20 20 LYS CE C 41.807 0.400 1 191 20 20 LYS N N 117.307 0.400 1 192 21 21 GLY H H 7.831 0.020 1 193 21 21 GLY HA2 H 4.243 0.020 2 194 21 21 GLY HA3 H 4.289 0.020 2 195 21 21 GLY CA C 44.722 0.400 1 196 21 21 GLY N N 107.459 0.400 1 197 22 22 SER H H 8.631 0.020 1 198 22 22 SER HA H 4.660 0.020 1 199 22 22 SER HB2 H 4.146 0.020 2 200 22 22 SER HB3 H 3.958 0.020 2 201 22 22 SER CB C 64.210 0.400 1 202 22 22 SER N N 114.816 0.400 1 203 23 23 TYR H H 8.016 0.020 1 204 23 23 TYR HA H 4.318 0.020 1 205 23 23 TYR HB2 H 2.845 0.020 2 206 23 23 TYR HB3 H 3.488 0.020 2 207 23 23 TYR HD1 H 7.123 0.020 1 208 23 23 TYR HD2 H 7.123 0.020 1 209 23 23 TYR HE1 H 6.825 0.020 1 210 23 23 TYR HE2 H 6.825 0.020 1 211 23 23 TYR CB C 38.745 0.400 1 212 23 23 TYR CD1 C 132.638 0.400 3 213 23 23 TYR CE1 C 117.862 0.400 3 214 23 23 TYR N N 123.445 0.400 1 215 24 24 CYS H H 9.342 0.020 1 216 24 24 CYS HA H 4.134 0.020 1 217 24 24 CYS HB2 H 2.546 0.020 2 218 24 24 CYS HB3 H 2.546 0.020 2 219 24 24 CYS CB C 38.548 0.400 1 220 24 24 CYS N N 115.675 0.400 1 221 25 25 ASN H H 8.639 0.020 1 222 25 25 ASN HA H 3.955 0.020 1 223 25 25 ASN HB2 H 3.033 0.020 2 224 25 25 ASN HB3 H 2.738 0.020 2 225 25 25 ASN HD21 H 7.677 0.020 2 226 25 25 ASN HD22 H 6.931 0.020 2 227 25 25 ASN CB C 39.081 0.400 1 228 25 25 ASN N N 122.328 0.400 1 229 25 25 ASN ND2 N 114.066 0.400 1 230 26 26 ASP H H 8.579 0.020 1 231 26 26 ASP HA H 4.200 0.020 1 232 26 26 ASP HB2 H 2.921 0.020 2 233 26 26 ASP HB3 H 2.729 0.020 2 234 26 26 ASP CB C 37.516 0.400 1 235 26 26 ASP N N 120.979 0.400 1 236 27 27 LEU H H 8.034 0.020 1 237 27 27 LEU HA H 3.807 0.020 1 238 27 27 LEU HB2 H 1.334 0.020 2 239 27 27 LEU HB3 H 0.930 0.020 2 240 27 27 LEU HG H 0.845 0.020 1 241 27 27 LEU HD1 H 0.230 0.020 2 242 27 27 LEU HD2 H -0.035 0.020 2 243 27 27 LEU CB C 42.217 0.400 1 244 27 27 LEU CG C 26.557 0.400 1 245 27 27 LEU CD1 C 22.113 0.400 2 246 27 27 LEU CD2 C 25.722 0.400 2 247 27 27 LEU N N 121.946 0.400 1 248 28 28 CYS H H 8.409 0.020 1 249 28 28 CYS HA H 3.991 0.020 1 250 28 28 CYS HB2 H 2.567 0.020 2 251 28 28 CYS HB3 H 2.567 0.020 2 252 28 28 CYS CB C 35.782 0.400 1 253 28 28 CYS N N 116.265 0.400 1 254 29 29 THR H H 8.653 0.020 1 255 29 29 THR HA H 4.305 0.020 1 256 29 29 THR HB H 4.202 0.020 1 257 29 29 THR HG1 H 4.756 0.020 1 258 29 29 THR HG2 H 1.160 0.020 1 259 29 29 THR CB C 68.692 0.400 1 260 29 29 THR CG2 C 21.078 0.400 1 261 29 29 THR N N 114.357 0.400 1 262 30 30 GLU H H 8.405 0.020 1 263 30 30 GLU HA H 4.230 0.020 1 264 30 30 GLU HB2 H 2.276 0.020 2 265 30 30 GLU HB3 H 2.112 0.020 2 266 30 30 GLU HG2 H 2.609 0.020 2 267 30 30 GLU HG3 H 2.526 0.020 2 268 30 30 GLU CB C 26.760 0.400 1 269 30 30 GLU CG C 33.043 0.400 1 270 30 30 GLU N N 124.905 0.400 1 271 31 31 ASN H H 7.104 0.020 1 272 31 31 ASN HA H 4.671 0.020 1 273 31 31 ASN HB2 H 2.996 0.020 2 274 31 31 ASN HB3 H 2.399 0.020 2 275 31 31 ASN HD21 H 7.675 0.020 2 276 31 31 ASN HD22 H 7.294 0.020 2 277 31 31 ASN CB C 40.895 0.400 1 278 31 31 ASN N N 115.519 0.400 1 279 31 31 ASN ND2 N 115.895 0.400 1 280 32 32 GLY H H 7.720 0.020 1 281 32 32 GLY HA2 H 4.198 0.020 2 282 32 32 GLY HA3 H 3.784 0.020 2 283 32 32 GLY CA C 45.200 0.400 1 284 32 32 GLY N N 105.086 0.400 1 285 33 33 ALA H H 7.936 0.020 1 286 33 33 ALA HA H 4.737 0.020 1 287 33 33 ALA HB H 1.229 0.020 1 288 33 33 ALA CB C 19.572 0.400 1 289 33 33 ALA N N 120.452 0.400 1 290 34 34 GLU H H 8.027 0.020 1 291 34 34 GLU HA H 4.096 0.020 1 292 34 34 GLU HB2 H 2.001 0.020 2 293 34 34 GLU HB3 H 1.911 0.020 2 294 34 34 GLU HG2 H 2.494 0.020 2 295 34 34 GLU HG3 H 2.583 0.020 2 296 34 34 GLU CB C 29.352 0.400 1 297 34 34 GLU CG C 33.324 0.400 1 298 34 34 GLU N N 117.824 0.400 1 299 35 35 SER H H 7.587 0.020 1 300 35 35 SER HA H 4.534 0.020 1 301 35 35 SER HB2 H 4.065 0.020 2 302 35 35 SER HB3 H 4.016 0.020 2 303 35 35 SER CA C 57.049 0.400 1 304 35 35 SER CB C 63.496 0.400 1 305 35 35 SER N N 106.621 0.400 1 306 36 36 GLY H H 8.736 0.020 1 307 36 36 GLY HA2 H 4.720 0.020 2 308 36 36 GLY HA3 H 4.442 0.020 2 309 36 36 GLY CA C 46.588 0.400 1 310 36 36 GLY N N 106.497 0.400 1 311 37 37 TYR H H 8.935 0.020 1 312 37 37 TYR HA H 4.979 0.020 1 313 37 37 TYR HB2 H 3.291 0.020 2 314 37 37 TYR HB3 H 3.202 0.020 2 315 37 37 TYR HD1 H 6.963 0.020 1 316 37 37 TYR HD2 H 6.963 0.020 1 317 37 37 TYR HE1 H 6.754 0.020 1 318 37 37 TYR HE2 H 6.754 0.020 1 319 37 37 TYR CB C 39.897 0.400 1 320 37 37 TYR CD1 C 133.227 0.400 3 321 37 37 TYR CE1 C 117.191 0.400 3 322 37 37 TYR N N 113.081 0.400 1 323 38 38 CYS H H 9.242 0.020 1 324 38 38 CYS HA H 5.051 0.020 1 325 38 38 CYS HB2 H 3.380 0.020 2 326 38 38 CYS HB3 H 2.949 0.020 2 327 38 38 CYS CB C 39.199 0.400 1 328 38 38 CYS N N 119.850 0.400 1 329 39 39 GLN H H 9.042 0.020 1 330 39 39 GLN HA H 4.665 0.020 1 331 39 39 GLN HB2 H 2.660 0.020 2 332 39 39 GLN HB3 H 1.981 0.020 2 333 39 39 GLN HG2 H 2.167 0.020 2 334 39 39 GLN HG3 H 2.427 0.020 2 335 39 39 GLN HE21 H 7.032 0.020 2 336 39 39 GLN HE22 H 6.395 0.020 2 337 39 39 GLN CB C 30.096 0.400 1 338 39 39 GLN CG C 32.152 0.400 1 339 39 39 GLN N N 133.492 0.400 1 340 39 39 GLN NE2 N 112.520 0.400 1 341 40 40 ILE H H 8.216 0.020 1 342 40 40 ILE HA H 4.169 0.020 1 343 40 40 ILE HB H 1.957 0.020 1 344 40 40 ILE HG12 H 1.442 0.020 2 345 40 40 ILE HG13 H 1.442 0.020 2 346 40 40 ILE HG2 H 0.935 0.020 1 347 40 40 ILE HD1 H 0.698 0.020 1 348 40 40 ILE CB C 36.742 0.400 1 349 40 40 ILE CG1 C 26.387 0.400 1 350 40 40 ILE CG2 C 17.038 0.400 1 351 40 40 ILE CD1 C 10.644 0.400 1 352 40 40 ILE N N 126.700 0.400 1 353 41 41 LEU H H 9.015 0.020 1 354 41 41 LEU HA H 3.960 0.020 1 355 41 41 LEU HB2 H 1.674 0.020 2 356 41 41 LEU HB3 H 1.640 0.020 2 357 41 41 LEU HG H 1.713 0.020 1 358 41 41 LEU HD1 H 0.880 0.020 2 359 41 41 LEU HD2 H 0.853 0.020 2 360 41 41 LEU CB C 41.895 0.400 1 361 41 41 LEU CD1 C 24.708 0.400 2 362 41 41 LEU CD2 C 23.017 0.400 2 363 41 41 LEU N N 124.205 0.400 1 364 42 42 GLY H H 7.380 0.020 1 365 42 42 GLY HA2 H 4.264 0.020 2 366 42 42 GLY HA3 H 3.905 0.020 2 367 42 42 GLY CA C 44.470 0.400 1 368 42 42 GLY N N 104.981 0.400 1 369 43 43 LYS H H 8.161 0.020 1 370 43 43 LYS HA H 3.831 0.020 1 371 43 43 LYS HB2 H 1.244 0.020 2 372 43 43 LYS HB3 H 1.579 0.020 2 373 43 43 LYS HG2 H 0.895 0.020 2 374 43 43 LYS HG3 H 0.777 0.020 2 375 43 43 LYS HD2 H 1.535 0.020 2 376 43 43 LYS HD3 H 1.535 0.020 2 377 43 43 LYS HE2 H 2.920 0.020 2 378 43 43 LYS HE3 H 2.920 0.020 2 379 43 43 LYS CB C 32.463 0.400 1 380 43 43 LYS CG C 23.757 0.400 1 381 43 43 LYS CD C 28.683 0.400 1 382 43 43 LYS CE C 41.665 0.400 1 383 43 43 LYS N N 120.634 0.400 1 384 44 44 TYR H H 8.268 0.020 1 385 44 44 TYR HA H 4.662 0.020 1 386 44 44 TYR HB2 H 3.145 0.020 2 387 44 44 TYR HB3 H 2.150 0.020 2 388 44 44 TYR HD1 H 6.633 0.020 1 389 44 44 TYR HD2 H 6.633 0.020 1 390 44 44 TYR HE1 H 6.735 0.020 1 391 44 44 TYR HE2 H 6.735 0.020 1 392 44 44 TYR CB C 38.056 0.400 1 393 44 44 TYR CD1 C 132.399 0.400 3 394 44 44 TYR CE1 C 117.158 0.400 3 395 44 44 TYR N N 116.507 0.400 1 396 45 45 GLY H H 7.477 0.020 1 397 45 45 GLY HA2 H 4.271 0.020 2 398 45 45 GLY HA3 H 3.660 0.020 2 399 45 45 GLY CA C 44.170 0.400 1 400 45 45 GLY N N 107.810 0.400 1 401 46 46 ASN H H 8.727 0.020 1 402 46 46 ASN HA H 5.629 0.020 1 403 46 46 ASN HB2 H 3.050 0.020 2 404 46 46 ASN HB3 H 2.766 0.020 2 405 46 46 ASN HD21 H 7.303 0.020 2 406 46 46 ASN HD22 H 6.959 0.020 2 407 46 46 ASN CB C 37.474 0.400 1 408 46 46 ASN N N 124.516 0.400 1 409 46 46 ASN ND2 N 111.222 0.400 1 410 47 47 ALA H H 8.687 0.020 1 411 47 47 ALA HA H 5.359 0.020 1 412 47 47 ALA HB H 1.312 0.020 1 413 47 47 ALA CA C 51.111 0.400 1 414 47 47 ALA CB C 23.354 0.400 1 415 47 47 ALA N N 127.311 0.400 1 416 48 48 CYS H H 8.190 0.020 1 417 48 48 CYS HA H 5.257 0.020 1 418 48 48 CYS HB2 H 2.707 0.020 2 419 48 48 CYS HB3 H 2.707 0.020 2 420 48 48 CYS CB C 38.944 0.400 1 421 48 48 CYS N N 116.083 0.400 1 422 49 49 TRP H H 9.329 0.020 1 423 49 49 TRP HA H 4.571 0.020 1 424 49 49 TRP HB2 H 2.538 0.020 2 425 49 49 TRP HB3 H 2.633 0.020 2 426 49 49 TRP HD1 H 6.347 0.020 1 427 49 49 TRP HE1 H 9.854 0.020 1 428 49 49 TRP HE3 H 5.417 0.020 1 429 49 49 TRP HZ2 H 7.260 0.020 1 430 49 49 TRP HZ3 H 6.654 0.020 1 431 49 49 TRP HH2 H 7.001 0.020 1 432 49 49 TRP CB C 31.609 0.400 1 433 49 49 TRP CD1 C 127.328 0.400 1 434 49 49 TRP CE3 C 119.532 0.400 1 435 49 49 TRP CZ2 C 113.179 0.400 1 436 49 49 TRP CH2 C 123.107 0.400 1 437 49 49 TRP N N 129.701 0.400 1 438 49 49 TRP NE1 N 127.970 0.400 1 439 50 50 CYS H H 8.314 0.020 1 440 50 50 CYS HA H 5.243 0.020 1 441 50 50 CYS HB2 H 2.816 0.020 2 442 50 50 CYS HB3 H 2.424 0.020 2 443 50 50 CYS CB C 38.558 0.400 1 444 50 50 CYS N N 120.359 0.400 1 445 51 51 ILE H H 8.341 0.020 1 446 51 51 ILE HA H 4.025 0.020 1 447 51 51 ILE HB H 1.937 0.020 1 448 51 51 ILE HG12 H 1.322 0.020 2 449 51 51 ILE HG13 H 1.393 0.020 2 450 51 51 ILE HG2 H 0.900 0.020 1 451 51 51 ILE HD1 H 0.932 0.020 1 452 51 51 ILE CB C 36.597 0.400 1 453 51 51 ILE CG1 C 27.407 0.400 1 454 51 51 ILE CG2 C 17.146 0.400 1 455 51 51 ILE CD1 C 11.231 0.400 1 456 51 51 ILE N N 120.598 0.400 1 457 52 52 GLN H H 9.280 0.020 1 458 52 52 GLN HA H 3.196 0.020 1 459 52 52 GLN HB2 H 1.925 0.020 2 460 52 52 GLN HB3 H 2.064 0.020 2 461 52 52 GLN HG2 H 2.327 0.020 2 462 52 52 GLN HG3 H 2.236 0.020 2 463 52 52 GLN HE21 H 7.550 0.020 2 464 52 52 GLN HE22 H 6.769 0.020 2 465 52 52 GLN CA C 55.921 0.400 1 466 52 52 GLN CB C 25.223 0.400 1 467 52 52 GLN CG C 33.645 0.400 1 468 52 52 GLN N N 123.313 0.400 1 469 52 52 GLN NE2 N 114.111 0.400 1 470 53 53 LEU H H 8.694 0.020 1 471 53 53 LEU HA H 4.158 0.020 1 472 53 53 LEU HB2 H 1.836 0.020 2 473 53 53 LEU HB3 H 1.092 0.020 2 474 53 53 LEU HG H 1.594 0.020 1 475 53 53 LEU HD1 H 0.649 0.020 2 476 53 53 LEU HD2 H 0.853 0.020 2 477 53 53 LEU CB C 43.955 0.400 1 478 53 53 LEU CG C 25.786 0.400 1 479 53 53 LEU CD1 C 25.837 0.400 2 480 53 53 LEU CD2 C 25.141 0.400 2 481 53 53 LEU N N 123.611 0.400 1 482 54 54 PRO HA H 4.295 0.020 1 483 54 54 PRO HB2 H 2.481 0.020 2 484 54 54 PRO HB3 H 2.080 0.020 2 485 54 54 PRO HG2 H 2.262 0.020 2 486 54 54 PRO HG3 H 2.034 0.020 2 487 54 54 PRO HD2 H 3.574 0.020 2 488 54 54 PRO HD3 H 3.774 0.020 2 489 54 54 PRO CB C 32.325 0.400 1 490 54 54 PRO CG C 28.055 0.400 1 491 54 54 PRO CD C 50.774 0.400 1 492 55 55 ASP H H 8.672 0.020 1 493 55 55 ASP HA H 4.122 0.020 1 494 55 55 ASP HB2 H 2.748 0.020 2 495 55 55 ASP HB3 H 2.621 0.020 2 496 55 55 ASP CB C 38.835 0.400 1 497 55 55 ASP N N 120.816 0.400 1 498 56 56 ASN H H 8.177 0.020 1 499 56 56 ASN HA H 4.522 0.020 1 500 56 56 ASN HB2 H 2.986 0.020 2 501 56 56 ASN HB3 H 2.687 0.020 2 502 56 56 ASN HD21 H 7.585 0.020 2 503 56 56 ASN HD22 H 6.830 0.020 2 504 56 56 ASN CB C 36.936 0.400 1 505 56 56 ASN N N 112.801 0.400 1 506 56 56 ASN ND2 N 112.646 0.400 1 507 57 57 VAL H H 7.493 0.020 1 508 57 57 VAL HA H 4.333 0.020 1 509 57 57 VAL HB H 1.942 0.020 1 510 57 57 VAL HG1 H 1.183 0.020 2 511 57 57 VAL HG2 H 1.132 0.020 2 512 57 57 VAL CB C 32.685 0.400 1 513 57 57 VAL CG1 C 21.076 0.400 2 514 57 57 VAL CG2 C 21.758 0.400 2 515 57 57 VAL N N 124.336 0.400 1 516 58 58 PRO HA H 4.307 0.020 1 517 58 58 PRO HB2 H 2.259 0.020 2 518 58 58 PRO HB3 H 1.886 0.020 2 519 58 58 PRO HG2 H 1.952 0.020 2 520 58 58 PRO HG3 H 2.161 0.020 2 521 58 58 PRO HD2 H 3.758 0.020 2 522 58 58 PRO HD3 H 4.084 0.020 2 523 58 58 PRO CA C 54.943 0.400 1 524 58 58 PRO CB C 32.099 0.400 1 525 58 58 PRO CG C 27.274 0.400 1 526 58 58 PRO CD C 51.251 0.400 1 527 59 59 ILE H H 7.707 0.020 1 528 59 59 ILE HA H 4.931 0.020 1 529 59 59 ILE HB H 1.816 0.020 1 530 59 59 ILE HG12 H 1.175 0.020 2 531 59 59 ILE HG2 H 0.595 0.020 1 532 59 59 ILE HD1 H 0.702 0.020 1 533 59 59 ILE CB C 41.857 0.400 1 534 59 59 ILE CG1 C 24.311 0.400 1 535 59 59 ILE CG2 C 19.607 0.400 1 536 59 59 ILE CD1 C 13.738 0.400 1 537 59 59 ILE N N 113.192 0.400 1 538 60 60 ARG H H 8.301 0.020 1 539 60 60 ARG HA H 4.101 0.020 1 540 60 60 ARG HB2 H 1.816 0.020 2 541 60 60 ARG HB3 H 1.014 0.020 2 542 60 60 ARG HG2 H 0.288 0.020 2 543 60 60 ARG HG3 H 0.696 0.020 2 544 60 60 ARG HD2 H 2.852 0.020 2 545 60 60 ARG HD3 H 2.064 0.020 2 546 60 60 ARG HE H 6.423 0.020 1 547 60 60 ARG CB C 31.849 0.400 1 548 60 60 ARG CG C 24.439 0.400 1 549 60 60 ARG CD C 42.916 0.400 1 550 60 60 ARG N N 122.803 0.400 1 551 60 60 ARG NE N 84.717 0.400 1 552 61 61 ILE H H 9.081 0.020 1 553 61 61 ILE HA H 4.901 0.020 1 554 61 61 ILE HB H 2.115 0.020 1 555 61 61 ILE HG12 H 1.067 0.020 2 556 61 61 ILE HG13 H 1.343 0.020 2 557 61 61 ILE HG2 H 0.949 0.020 1 558 61 61 ILE HD1 H 0.877 0.020 1 559 61 61 ILE CB C 38.443 0.400 1 560 61 61 ILE CG1 C 24.231 0.400 1 561 61 61 ILE CG2 C 17.200 0.400 1 562 61 61 ILE CD1 C 13.332 0.400 1 563 61 61 ILE N N 126.097 0.400 1 564 62 62 PRO HA H 4.446 0.020 1 565 62 62 PRO HB2 H 1.882 0.020 2 566 62 62 PRO HB3 H 2.388 0.020 2 567 62 62 PRO HG2 H 2.035 0.020 2 568 62 62 PRO HG3 H 1.911 0.020 2 569 62 62 PRO HD2 H 3.898 0.020 2 570 62 62 PRO HD3 H 3.679 0.020 2 571 62 62 PRO CB C 31.170 0.400 1 572 62 62 PRO CG C 26.897 0.400 1 573 62 62 PRO CD C 50.411 0.400 1 574 63 63 GLY H H 8.479 0.020 1 575 63 63 GLY HA2 H 4.550 0.020 2 576 63 63 GLY HA3 H 3.810 0.020 2 577 63 63 GLY CA C 43.045 0.400 1 578 63 63 GLY N N 110.854 0.400 1 579 64 64 LYS H H 8.561 0.020 1 580 64 64 LYS HA H 4.420 0.020 1 581 64 64 LYS HB2 H 1.744 0.020 2 582 64 64 LYS HB3 H 1.744 0.020 2 583 64 64 LYS HG2 H 1.487 0.020 2 584 64 64 LYS HG3 H 1.487 0.020 2 585 64 64 LYS HD2 H 1.683 0.020 2 586 64 64 LYS HD3 H 1.683 0.020 2 587 64 64 LYS HE2 H 3.004 0.020 2 588 64 64 LYS HE3 H 3.004 0.020 2 589 64 64 LYS CB C 33.587 0.400 1 590 64 64 LYS CG C 24.647 0.400 1 591 64 64 LYS CD C 28.782 0.400 1 592 64 64 LYS CE C 41.764 0.400 1 593 64 64 LYS N N 119.947 0.400 1 594 65 65 CYS H H 8.570 0.020 1 595 65 65 CYS HA H 5.263 0.020 1 596 65 65 CYS HB2 H 3.825 0.020 2 597 65 65 CYS HB3 H 2.565 0.020 2 598 65 65 CYS CB C 38.533 0.400 1 599 65 65 CYS N N 125.719 0.400 1 600 66 66 HIS H H 8.857 0.020 1 601 66 66 HIS HA H 4.759 0.020 1 602 66 66 HIS HB2 H 3.322 0.020 2 603 66 66 HIS HB3 H 3.072 0.020 2 604 66 66 HIS HD2 H 7.274 0.020 1 605 66 66 HIS HE1 H 8.517 0.020 1 606 66 66 HIS CB C 30.045 0.400 1 607 66 66 HIS CD2 C 119.447 0.400 1 608 66 66 HIS CE1 C 135.105 0.400 1 609 66 66 HIS N N 131.536 0.400 1 stop_ save_