data_34125 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cytotoxin-1 in DPC-micelle ; _BMRB_accession_number 34125 _BMRB_flat_file_name bmr34125.str _Entry_type original _Submission_date 2017-04-19 _Accession_date 2017-11-29 _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 Dubovskii P. V. . 2 Dubinnyi M. A. . 3 Volynsky P. E. . 4 Pustovalova Y. E. . 5 Konshina A. G. . 6 Utkin Y. N. . 7 Efremov R. G. . 8 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" 350 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-30 original BMRB . stop_ _Original_release_date 2017-11-29 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Impact of membrane partitioning on the spatial structure of an S-type cobra cytotoxin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28990854 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubovskii P. V. . 2 Dubinnyi M. A. . 3 Volynsky P. E. . 4 Pustovalova Y. E. . 5 Konshina A. G. . 6 Utkin Y. N. . 7 Arseniev A. S. . 8 Efremov R. G. . 9 Dubovskii P. V. . 10 Lesovoy D. M. . 11 Dubinnyi M. A. . 12 Konshina A. G. . 13 Utkin Y. N. . 14 Efremov R. G. . 15 Arseniev A. S. . stop_ _Journal_abbreviation 'J. Biomol. Struct. Dyn.' _Journal_volume 6 _Journal_issue . _Journal_ASTM JBSDD6 _Journal_ISSN 1538-0254 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 16 _Year 2017 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Interaction of three-finger toxins with phospholipid membranes: comparison of S- and P-type cytotoxins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15584897 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubovskii P. V. . 2 Lesovoy D. M. . 3 Dubinnyi M. A. . 4 Konshina A. G. . 5 Utkin Y. N. . 6 Efremov R. G. . 7 Arseniev A. S. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full . _Journal_volume 387 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 807 _Page_last 815 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytotoxin 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_HOH 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 6831.339 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; LKCNKLVPIAYKTCPEGKNL CYKMFMMSDLTIPVKRGCID VCPKNSLLVKYVCCNTDRCN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 CYS 4 ASN 5 LYS 6 LEU 7 VAL 8 PRO 9 ILE 10 ALA 11 TYR 12 LYS 13 THR 14 CYS 15 PRO 16 GLU 17 GLY 18 LYS 19 ASN 20 LEU 21 CYS 22 TYR 23 LYS 24 MET 25 PHE 26 MET 27 MET 28 SER 29 ASP 30 LEU 31 THR 32 ILE 33 PRO 34 VAL 35 LYS 36 ARG 37 GLY 38 CYS 39 ILE 40 ASP 41 VAL 42 CYS 43 PRO 44 LYS 45 ASN 46 SER 47 LEU 48 LEU 49 VAL 50 LYS 51 TYR 52 VAL 53 CYS 54 CYS 55 ASN 56 THR 57 ASP 58 ARG 59 CYS 60 ASN 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 'Central Asian cobra' 8657 Eukaryota Metazoa Naja oxiana 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' . Naja oxiana . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 3.0 mM no cytotoxin-1, 180.0 mM fully deuterated dodecylphosphocholine, 50 mM no potassium chloride, 50 M no H2O, 5.5 M 99.9%-deuterated D2O, 0.01 uM no HCl, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5.5 M 99.9%-deuterated H2O 50 M no HCl 0.01 uM no $entity_1 3.0 mM no dodecylphosphocholine 180.0 mM 'fully deuterated' 'potassium chloride' 50 mM no stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 3.0 mM no cytotoxin-1, 180.0 mM fully deuterated dodecylphosphocholine, 50 mM no potassium chloride, 55 M 100%-deuterated D2O, 0.01 uM no HCl, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 55 M 100%-deuterated HCl 0.01 uM no $entity_1 3.0 mM no dodecylphosphocholine 180.0 mM 'fully deuterated' 'potassium chloride' 50 mM no stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 2001.085.20.47 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name XEASY _Version 1.2.11 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name xwinnmr _Version 2.6 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 DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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_diffusion_4 _Saveframe_category NMR_applied_experiment _Experiment_name diffusion _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 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' 50 0.2 mM pH 6.0 0.1 pH pressure 1 0.01 bar temperature 323 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.2 mM pH 6.0 0.1 pD pressure 1 0.01 bar temperature 323 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'all chemical shifts are referenced to water signal' 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 'Deuterium Oxide' H 1 protons ppm 4.55 na direct . . . 1 water H 1 protons ppm 4.55 na direct . . . 1 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 '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' diffusion stop_ loop_ _Sample_label $sample_1 $sample_2 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 LEU HA H 4.2130 0.0050 1 2 1 1 LEU HB2 H 1.5870 0.0040 2 3 1 1 LEU HB3 H 1.5870 0.0040 2 4 1 1 LEU HG H 1.5440 0.0160 1 5 1 1 LEU HD1 H 0.8970 0.0030 1 6 1 1 LEU HD2 H 0.7880 0.0060 1 7 2 2 LYS H H 8.5880 0.0020 1 8 2 2 LYS HA H 5.4340 0.0100 1 9 2 2 LYS HB2 H 1.3970 0.0000 2 10 2 2 LYS HB3 H 1.3970 0.0000 2 11 2 2 LYS HD2 H 1.2550 0.0000 2 12 2 2 LYS HD3 H 1.2550 0.0000 2 13 2 2 LYS HE2 H 2.8700 0.0000 2 14 2 2 LYS HE3 H 2.8700 0.0000 2 15 3 3 CYS H H 8.7600 0.0130 1 16 3 3 CYS HA H 5.1550 0.0040 1 17 3 3 CYS HB2 H 2.4750 0.0100 1 18 3 3 CYS HB3 H 2.8850 0.0050 1 19 4 4 ASN H H 9.8700 0.0100 1 20 4 4 ASN HA H 5.0270 0.0050 1 21 4 4 ASN HB2 H 2.4670 0.0040 1 22 4 4 ASN HB3 H 2.6800 0.0050 1 23 4 4 ASN HD21 H 7.4200 0.0000 1 24 4 4 ASN HD22 H 6.5840 0.0040 1 25 5 5 LYS H H 7.8040 0.0100 1 26 5 5 LYS HA H 4.2400 0.0010 1 27 5 5 LYS HB2 H 1.4980 0.0070 1 28 5 5 LYS HB3 H 2.1580 0.0060 1 29 5 5 LYS HG2 H 1.2290 0.0020 2 30 5 5 LYS HG3 H 1.2290 0.0020 2 31 5 5 LYS HD2 H 1.3990 0.0010 2 32 5 5 LYS HD3 H 1.3990 0.0010 2 33 6 6 LEU H H 8.1150 0.0010 1 34 6 6 LEU HA H 3.6070 0.0030 1 35 6 6 LEU HB2 H 1.8340 0.0060 1 36 6 6 LEU HB3 H 1.7090 0.0020 1 37 6 6 LEU HG H 1.5530 0.0050 1 38 6 6 LEU HD1 H 0.8380 0.0000 1 39 6 6 LEU HD2 H 0.9900 0.0010 1 40 7 7 VAL H H 7.1210 0.0520 1 41 7 7 VAL HA H 4.5090 0.0060 1 42 7 7 VAL HB H 2.1560 0.0010 1 43 7 7 VAL HG1 H 1.0000 0.0000 2 44 7 7 VAL HG2 H 1.0000 0.0000 2 45 8 8 PRO HA H 4.6130 0.0020 1 46 8 8 PRO HB2 H 1.8390 0.0050 1 47 8 8 PRO HB3 H 2.1450 0.0020 1 48 8 8 PRO HG2 H 1.9580 0.0000 1 49 8 8 PRO HG3 H 2.3870 0.0020 1 50 8 8 PRO HD2 H 3.5960 0.0040 1 51 8 8 PRO HD3 H 4.0100 0.0050 1 52 9 9 ILE H H 6.8350 0.0060 1 53 9 9 ILE HA H 4.3140 0.0070 1 54 9 9 ILE HB H 2.0530 0.0020 1 55 9 9 ILE HG12 H 1.0430 0.0070 2 56 9 9 ILE HG13 H 1.0430 0.0070 2 57 9 9 ILE HG2 H 0.9460 0.0040 1 58 9 9 ILE HD1 H 1.3880 0.0040 1 59 10 10 ALA H H 7.9600 0.0070 1 60 10 10 ALA HA H 4.7160 0.0030 1 61 10 10 ALA HB H 1.4030 0.0020 1 62 11 11 TYR H H 7.8160 0.0010 1 63 11 11 TYR HA H 5.3710 0.0040 1 64 11 11 TYR HB2 H 2.6670 0.0020 1 65 11 11 TYR HB3 H 2.9020 0.0020 1 66 11 11 TYR HD1 H 6.7110 0.0020 3 67 11 11 TYR HD2 H 6.7110 0.0020 3 68 11 11 TYR HE1 H 6.8110 0.0020 3 69 11 11 TYR HE2 H 6.8110 0.0020 3 70 12 12 LYS H H 9.0360 0.0160 1 71 12 12 LYS HA H 4.8260 0.0080 1 72 12 12 LYS HB2 H 1.7260 0.0160 1 73 12 12 LYS HB3 H 1.4310 0.0100 1 74 12 12 LYS HG2 H 1.2590 0.0060 1 75 12 12 LYS HD2 H 1.8370 0.0110 2 76 12 12 LYS HD3 H 1.8370 0.0110 2 77 12 12 LYS HE2 H 3.0050 0.0040 2 78 12 12 LYS HE3 H 3.0050 0.0040 2 79 13 13 THR H H 8.6860 0.0030 1 80 13 13 THR HA H 4.6810 0.0030 1 81 13 13 THR HB H 4.1020 0.0050 1 82 13 13 THR HG2 H 1.3040 0.0020 1 83 14 14 CYS H H 9.0850 0.0040 1 84 14 14 CYS HA H 5.0230 0.0040 1 85 14 14 CYS HB2 H 2.8620 0.0050 1 86 14 14 CYS HB3 H 3.5190 0.0060 1 87 15 15 PRO HA H 4.6340 0.0010 1 88 15 15 PRO HB2 H 2.4360 0.0060 1 89 15 15 PRO HB3 H 1.9670 0.0010 1 90 15 15 PRO HG3 H 2.1940 0.0030 1 91 15 15 PRO HD2 H 3.4690 0.0090 1 92 15 15 PRO HD3 H 4.0240 0.0050 1 93 16 16 GLU H H 8.4730 0.0060 1 94 16 16 GLU HA H 4.0510 0.0020 1 95 16 16 GLU HB2 H 2.0020 0.0020 2 96 16 16 GLU HB3 H 2.0020 0.0020 2 97 16 16 GLU HG2 H 2.3240 0.0030 2 98 16 16 GLU HG3 H 2.3240 0.0030 2 99 17 17 GLY H H 8.7500 0.0010 1 100 17 17 GLY HA2 H 3.7010 0.0030 1 101 17 17 GLY HA3 H 4.3190 0.0030 1 102 18 18 LYS H H 7.6060 0.0010 1 103 18 18 LYS HA H 4.3070 0.0020 1 104 18 18 LYS HB2 H 1.9550 0.0050 2 105 18 18 LYS HB3 H 1.9550 0.0050 2 106 18 18 LYS HG2 H 1.1500 0.0030 1 107 18 18 LYS HG3 H 1.3780 0.0040 1 108 18 18 LYS HD2 H 1.4270 0.0000 2 109 18 18 LYS HD3 H 1.4270 0.0000 2 110 18 18 LYS HE2 H 2.9820 0.0040 2 111 18 18 LYS HE3 H 2.9820 0.0040 2 112 19 19 ASN H H 7.8010 0.0120 1 113 19 19 ASN HA H 4.9300 0.0030 1 114 19 19 ASN HB2 H 2.6800 0.0010 1 115 19 19 ASN HB3 H 3.0450 0.0040 1 116 19 19 ASN HD21 H 7.3890 0.0020 1 117 19 19 ASN HD22 H 6.9280 0.0000 1 118 20 20 LEU H H 8.2220 0.0070 1 119 20 20 LEU HA H 4.8750 0.0020 1 120 20 20 LEU HB2 H 1.6910 0.0010 1 121 20 20 LEU HB3 H 1.4150 0.0020 1 122 20 20 LEU HG H 1.5560 0.0040 1 123 20 20 LEU HD1 H 0.7730 0.0010 1 124 20 20 LEU HD2 H 0.8840 0.0130 1 125 21 21 CYS H H 9.0050 0.0010 1 126 21 21 CYS HA H 6.1330 0.0020 1 127 21 21 CYS HB2 H 2.9740 0.0090 1 128 21 21 CYS HB3 H 3.0820 0.0030 1 129 22 22 TYR H H 8.9180 0.0110 1 130 22 22 TYR HA H 6.1360 0.0030 1 131 22 22 TYR HB2 H 3.1530 0.0040 1 132 22 22 TYR HB3 H 2.9740 0.0040 1 133 22 22 TYR HD1 H 6.6370 0.0040 3 134 22 22 TYR HD2 H 6.6370 0.0040 3 135 22 22 TYR HE1 H 6.8730 0.0040 3 136 22 22 TYR HE2 H 6.8730 0.0040 3 137 23 23 LYS H H 9.0690 0.0060 1 138 23 23 LYS HA H 4.8240 0.0080 1 139 23 23 LYS HB2 H 1.5230 0.0000 1 140 23 23 LYS HB3 H 1.6200 0.0000 1 141 23 23 LYS HG2 H 1.4300 0.0000 2 142 23 23 LYS HG3 H 1.4300 0.0000 2 143 23 23 LYS HD2 H 1.4400 0.0050 2 144 23 23 LYS HD3 H 1.4400 0.0050 2 145 23 23 LYS HE2 H 2.9840 0.0090 2 146 23 23 LYS HE3 H 2.9840 0.0090 2 147 24 24 MET H H 8.4170 0.0050 1 148 24 24 MET HA H 5.0910 0.0060 1 149 24 24 MET HB2 H 1.9610 0.0040 1 150 24 24 MET HB3 H 1.7720 0.0050 1 151 24 24 MET HG2 H 1.3200 0.0000 1 152 24 24 MET HG3 H 1.6000 0.0000 1 153 25 25 PHE H H 9.4580 0.0050 1 154 25 25 PHE HA H 4.9290 0.0040 1 155 25 25 PHE HB2 H 2.4460 0.0090 1 156 25 25 PHE HB3 H 3.1880 0.0090 1 157 25 25 PHE HD1 H 7.0650 0.0030 3 158 25 25 PHE HD2 H 7.0650 0.0030 3 159 25 25 PHE HE1 H 7.1380 0.0040 3 160 25 25 PHE HE2 H 7.1380 0.0040 3 161 25 25 PHE HZ H 7.2430 0.0010 1 162 26 26 MET H H 9.5650 0.0060 1 163 26 26 MET HA H 5.1370 0.0040 1 164 26 26 MET HB2 H 2.0530 0.0120 1 165 26 26 MET HB3 H 2.1310 0.0080 1 166 26 26 MET HG2 H 2.4840 0.0090 1 167 26 26 MET HG3 H 2.6140 0.0140 1 168 27 27 MET H H 8.7480 0.0070 1 169 27 27 MET HA H 4.0050 0.0140 1 170 27 27 MET HB2 H 2.3380 0.0100 1 171 27 27 MET HB3 H 2.1320 0.0190 1 172 27 27 MET HG2 H 2.5100 0.0000 1 173 27 27 MET HG3 H 2.6040 0.0030 1 174 28 28 SER HA H 4.5670 0.0020 1 175 28 28 SER HB2 H 3.5360 0.0020 1 176 28 28 SER HB3 H 3.9850 0.0020 1 177 29 29 ASP H H 8.4300 0.0000 1 178 29 29 ASP HA H 5.0300 0.0000 1 179 29 29 ASP HB2 H 2.1840 0.0000 1 180 29 29 ASP HB3 H 2.4360 0.0000 1 181 30 30 LEU H H 7.9180 0.0000 1 182 30 30 LEU HA H 4.3150 0.0070 1 183 30 30 LEU HB2 H 1.5260 0.0000 1 184 30 30 LEU HG H 1.6090 0.0010 1 185 30 30 LEU HD1 H 0.8970 0.0020 1 186 30 30 LEU HD2 H 0.7810 0.0000 1 187 31 31 THR H H 8.4330 0.0010 1 188 31 31 THR HA H 4.5190 0.0060 1 189 31 31 THR HB H 4.4050 0.0070 1 190 31 31 THR HG2 H 1.2970 0.0060 1 191 32 32 ILE H H 7.4360 0.0050 1 192 32 32 ILE HA H 4.8250 0.0030 1 193 32 32 ILE HB H 1.8760 0.0000 1 194 32 32 ILE HG12 H 0.9340 0.0170 1 195 32 32 ILE HG13 H 1.2320 0.0000 1 196 32 32 ILE HG2 H 1.0350 0.0080 1 197 32 32 ILE HD1 H 1.6670 0.0000 1 198 33 33 PRO HA H 4.1220 0.0040 1 199 33 33 PRO HB2 H 1.3200 0.0000 1 200 33 33 PRO HB3 H 1.5650 0.0000 1 201 33 33 PRO HG2 H 1.7130 0.0020 1 202 33 33 PRO HG3 H 1.8440 0.0000 1 203 33 33 PRO HD2 H 3.6330 0.0080 1 204 33 33 PRO HD3 H 4.0840 0.0070 1 205 34 34 VAL H H 8.2470 0.0110 1 206 34 34 VAL HA H 4.3890 0.0020 1 207 34 34 VAL HB H 2.3820 0.0030 1 208 34 34 VAL HG1 H 1.0370 0.0020 1 209 34 34 VAL HG2 H 0.8140 0.0020 1 210 35 35 LYS H H 7.2230 0.0050 1 211 35 35 LYS HA H 4.4500 0.0000 1 212 35 35 LYS HB2 H 1.8480 0.0000 1 213 35 35 LYS HB3 H 1.9220 0.0040 1 214 35 35 LYS HG2 H 1.6780 0.0000 2 215 35 35 LYS HG3 H 1.6780 0.0000 2 216 35 35 LYS HD2 H 1.8280 0.0000 2 217 35 35 LYS HD3 H 1.8280 0.0000 2 218 35 35 LYS HE2 H 3.1060 0.0000 2 219 35 35 LYS HE3 H 3.1060 0.0000 2 220 36 36 ARG H H 8.1250 0.0070 1 221 36 36 ARG HA H 4.4480 0.0070 1 222 36 36 ARG HB2 H 1.5190 0.0050 1 223 36 36 ARG HB3 H 1.1130 0.0010 1 224 36 36 ARG HG2 H 1.2870 0.0000 1 225 37 37 GLY H H 6.4210 0.0010 1 226 37 37 GLY HA2 H 3.8620 0.0090 1 227 37 37 GLY HA3 H 4.1590 0.0240 1 228 38 38 CYS H H 8.6590 0.0490 1 229 38 38 CYS HA H 5.9660 0.0160 1 230 38 38 CYS HB2 H 3.4930 0.0040 1 231 38 38 CYS HB3 H 2.9770 0.0350 1 232 39 39 ILE H H 9.8510 0.0110 1 233 39 39 ILE HA H 4.4480 0.0020 1 234 39 39 ILE HB H 1.7850 0.0040 1 235 39 39 ILE HG12 H 1.4810 0.0010 1 236 39 39 ILE HG13 H 1.6920 0.0020 1 237 39 39 ILE HG2 H 0.6220 0.0040 1 238 39 39 ILE HD1 H 0.4600 0.0040 1 239 40 40 ASP H H 8.7570 0.0010 1 240 40 40 ASP HA H 4.8940 0.0070 1 241 40 40 ASP HB2 H 2.8070 0.0010 2 242 40 40 ASP HB3 H 2.8070 0.0010 2 243 41 41 VAL H H 7.7050 0.0000 1 244 41 41 VAL HA H 4.0620 0.0010 1 245 41 41 VAL HB H 1.7590 0.0080 1 246 41 41 VAL HG1 H 0.7850 0.0000 2 247 41 41 VAL HG2 H 0.7850 0.0000 2 248 42 42 CYS H H 8.7510 0.0030 1 249 42 42 CYS HA H 4.5100 0.0030 1 250 42 42 CYS HB2 H 2.7780 0.0020 1 251 42 42 CYS HB3 H 3.1200 0.0010 1 252 43 43 PRO HA H 4.1170 0.0030 1 253 43 43 PRO HB2 H 0.7680 0.0090 1 254 43 43 PRO HB3 H 1.8590 0.0040 1 255 43 43 PRO HG2 H 0.5370 0.0020 1 256 43 43 PRO HG3 H 1.2270 0.0040 1 257 43 43 PRO HD2 H 2.4200 0.0040 1 258 43 43 PRO HD3 H 3.8650 0.0030 1 259 44 44 LYS H H 7.7810 0.0010 1 260 44 44 LYS HA H 4.2410 0.0050 1 261 44 44 LYS HB2 H 1.7370 0.0060 1 262 44 44 LYS HB3 H 1.8560 0.0020 1 263 44 44 LYS HG2 H 1.5710 0.0010 2 264 44 44 LYS HG3 H 1.5710 0.0010 2 265 44 44 LYS HE2 H 3.0440 0.0260 2 266 44 44 LYS HE3 H 3.0440 0.0260 2 267 45 45 ASN H H 8.3410 0.0020 1 268 45 45 ASN HA H 5.0310 0.0060 1 269 45 45 ASN HB2 H 2.9380 0.0000 1 270 45 45 ASN HB3 H 3.0770 0.0090 1 271 45 45 ASN HD21 H 7.5700 0.0000 1 272 45 45 ASN HD22 H 7.3890 0.0010 1 273 46 46 SER H H 9.0490 0.0050 1 274 46 46 SER HA H 4.9490 0.0020 1 275 46 46 SER HB2 H 4.4450 0.0040 1 276 46 46 SER HB3 H 3.9930 0.0010 1 277 46 46 SER HG H 4.5770 0.0000 1 278 47 47 LEU H H 8.4540 0.0150 1 279 47 47 LEU HA H 4.1860 0.0060 1 280 47 47 LEU HB2 H 1.8060 0.0030 1 281 47 47 LEU HB3 H 1.7020 0.0000 1 282 47 47 LEU HD1 H 0.9400 0.0030 1 283 47 47 LEU HD2 H 1.0160 0.0010 1 284 48 48 LEU H H 8.1200 0.0060 1 285 48 48 LEU HA H 4.4910 0.0070 1 286 48 48 LEU HB2 H 1.6850 0.0030 1 287 48 48 LEU HB3 H 1.7970 0.0040 1 288 48 48 LEU HD1 H 0.9300 0.0160 1 289 48 48 LEU HD2 H 1.0150 0.0000 1 290 49 49 VAL H H 7.3980 0.0010 1 291 49 49 VAL HA H 4.9710 0.0070 1 292 49 49 VAL HB H 1.9360 0.0080 1 293 49 49 VAL HG1 H 0.8080 0.0070 1 294 49 49 VAL HG2 H 0.9050 0.0030 1 295 50 50 LYS H H 8.5850 0.0020 1 296 50 50 LYS HA H 4.9030 0.0060 1 297 50 50 LYS HB2 H 1.6120 0.0060 1 298 50 50 LYS HB3 H 1.8060 0.0080 1 299 50 50 LYS HG2 H 1.1880 0.0000 1 300 51 51 TYR H H 9.1150 0.0000 1 301 51 51 TYR HA H 5.4940 0.0080 1 302 51 51 TYR HB2 H 2.9570 0.0050 1 303 51 51 TYR HB3 H 2.7870 0.0030 1 304 51 51 TYR HD1 H 6.8740 0.0050 3 305 51 51 TYR HD2 H 6.8740 0.0050 3 306 51 51 TYR HE1 H 6.4860 0.0040 3 307 51 51 TYR HE2 H 6.4860 0.0040 3 308 52 52 VAL H H 8.8930 0.0030 1 309 52 52 VAL HA H 4.5910 0.0050 1 310 52 52 VAL HB H 2.1020 0.0060 1 311 52 52 VAL HG1 H 1.1100 0.0030 1 312 52 52 VAL HG2 H 1.2190 0.0040 1 313 53 53 CYS H H 9.3310 0.0000 1 314 53 53 CYS HA H 5.9140 0.0030 1 315 53 53 CYS HB2 H 3.0860 0.0010 1 316 53 53 CYS HB3 H 3.8090 0.0020 1 317 54 54 CYS H H 9.1590 0.0000 1 318 54 54 CYS HA H 5.1300 0.0000 1 319 54 54 CYS HB2 H 3.6690 0.0010 1 320 54 54 CYS HB3 H 3.4530 0.0010 1 321 55 55 ASN H H 8.5450 0.0010 1 322 55 55 ASN HA H 5.1810 0.0050 1 323 55 55 ASN HB2 H 3.4100 0.0010 1 324 55 55 ASN HB3 H 2.6680 0.0030 1 325 55 55 ASN HD21 H 7.4560 0.0040 1 326 55 55 ASN HD22 H 6.6960 0.0060 1 327 56 56 THR H H 7.5720 0.0010 1 328 56 56 THR HA H 4.7210 0.0020 1 329 56 56 THR HB H 4.3050 0.0070 1 330 56 56 THR HG2 H 1.2260 0.0010 1 331 57 57 ASP H H 8.1240 0.0090 1 332 57 57 ASP HA H 4.8150 0.0040 1 333 57 57 ASP HB2 H 2.5140 0.0010 1 334 57 57 ASP HB3 H 2.2720 0.0030 1 335 58 58 ARG H H 9.5980 0.0050 1 336 58 58 ARG HA H 3.4010 0.0040 1 337 58 58 ARG HB2 H 1.7880 0.0010 1 338 58 58 ARG HB3 H 2.1790 0.0000 1 339 58 58 ARG HG2 H 1.3720 0.0030 2 340 58 58 ARG HG3 H 1.3720 0.0030 2 341 59 59 CYS H H 7.6260 0.0020 1 342 59 59 CYS HA H 4.4700 0.0040 1 343 59 59 CYS HB2 H 3.4000 0.0040 1 344 59 59 CYS HB3 H 3.6870 0.0030 1 345 60 60 ASN H H 8.9430 0.0040 1 346 60 60 ASN HA H 4.3720 0.0050 1 347 60 60 ASN HB2 H 2.6810 0.0030 1 348 60 60 ASN HB3 H 2.2760 0.0030 1 349 60 60 ASN HD21 H 7.3300 0.0000 2 350 60 60 ASN HD22 H 7.3300 0.0000 2 stop_ save_