data_19666 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of insect-specific sodium channel toxin mu-Dc1a ; _BMRB_accession_number 19666 _BMRB_flat_file_name bmr19666.str _Entry_type original _Submission_date 2013-12-08 _Accession_date 2013-12-08 _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 Bende Niraj S. . 2 Mobli Mehdi . . 3 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 342 "13C chemical shifts" 245 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-14 original author . stop_ _Original_release_date 2014-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A distinct voltage-sensor locus determines insect-family selectivity of a unique sodium channel modulator found in desert bush spider venom' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25014760 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bende Niraj S. . 2 Dziemborowicz Slawomir . . 3 Mobli Mehdi . . 4 Herzig Volker . . 5 Gilchrist John . . 6 Nicholson Graham M. . 7 King Glenn F. . 8 Bosmans Frank . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 5 _Journal_issue 4350 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 10 _Year 2014 _Details . save_ save_Reference_cittaion_2 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mode of action of an insecticidal peptide toxin from the venom of a weaving spider (Diguetia canities)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8896202 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bloomquist Jeffrey R. . 2 Kinne Lyle P. . 3 Deutsch Valarie . . 4 Simpson Sandra F. . stop_ _Journal_abbreviation Toxicon _Journal_volume 34 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1072 _Page_last 1075 _Year 1996 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Reference_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Characterization and cloning of insecticidal peptides from the primitive weaving spider Diguetia canities' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8541888 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krapcho Karen J. . 2 Kral Robert M. Jr. 3 Vanwagenen Bradford . . 4 Eppler Kathryn G. . 5 Morgan Terry K. . stop_ _Journal_abbreviation 'Insect Biochem Mol Biol' _Journal_name_full . _Journal_volume 25 _Journal_issue 9 _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 991 _Page_last 1000 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DC1A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Dc1a $Dc1a stop_ _System_molecular_weight 6492.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dc1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dc1a _Molecular_mass 6502.466 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; SAKDGDVEGPAGCKKYDVEC DSGECCQKQYLWYKWRPLDC RCLKSGFFSSKCVCRDV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ALA 3 3 LYS 4 4 ASP 5 5 GLY 6 6 ASP 7 7 VAL 8 8 GLU 9 9 GLY 10 10 PRO 11 11 ALA 12 12 GLY 13 13 CYS 14 14 LYS 15 15 LYS 16 16 TYR 17 17 ASP 18 18 VAL 19 19 GLU 20 20 CYS 21 21 ASP 22 22 SER 23 23 GLY 24 24 GLU 25 25 CYS 26 26 CYS 27 27 GLN 28 28 LYS 29 29 GLN 30 30 TYR 31 31 LEU 32 32 TRP 33 33 TYR 34 34 LYS 35 35 TRP 36 36 ARG 37 37 PRO 38 38 LEU 39 39 ASP 40 40 CYS 41 41 ARG 42 42 CYS 43 43 LEU 44 44 LYS 45 45 SER 46 46 GLY 47 47 PHE 48 48 PHE 49 49 SER 50 50 SER 51 51 LYS 52 52 CYS 53 53 VAL 54 54 CYS 55 55 ARG 56 56 ASP 57 57 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-04 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 2MI5 "Structure Of Insect-specific Sodium Channel Toxin Mu-dc1a" 100.00 57 100.00 100.00 9.29e-32 GB AAB60253 "toxin DTX9.2 precursor [Diguetia canities]" 98.25 94 100.00 100.00 5.10e-32 SP P49126 "RecName: Full=Beta-diguetoxin-Dc1a; Short=Beta-DGTX-Dc1a; AltName: Full=Insecticidal toxin DTX9.2; AltName: Full=Mu-diguetoxin-" 98.25 94 100.00 100.00 5.10e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Dc1a 'desert bush spider' 38407 Eukaryota Metazoa Diguetia canities 'Peptide from the venom of the desert bush spider' 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 $Dc1a 'recombinant technology' . Escherichia coli BL21(DE3) pLIC 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 $Dc1a 350 uM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA_3 _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version 3 loop_ _Vendor _Address _Electronic_address 'Jeffrey C. Hoch, Alan S. Stern' . . stop_ loop_ _Task processing stop_ _Details . save_ save_GENPROC _Saveframe_category software _Name GENPROC _Version 2 loop_ _Vendor _Address _Electronic_address 'Mehdi Mobli' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Cryo-probe equipped' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH' _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' 0.02 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K 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 C 13 protons ppm 4.773 na indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 na indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '4D HCC(CO)NH' 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 Dc1a _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 SER HA H 4.127 0.03 1 2 1 1 SER HB2 H 3.967 0.03 2 3 1 1 SER HB3 H 3.926 0.03 2 4 1 1 SER C C 170.428 0.30 1 5 1 1 SER CA C 57.404 0.30 1 6 1 1 SER CB C 63.183 0.30 1 7 2 2 ALA H H 8.421 0.03 1 8 2 2 ALA HA H 4.227 0.03 1 9 2 2 ALA HB H 0.757 0.03 1 10 2 2 ALA C C 176.106 0.30 1 11 2 2 ALA CA C 52.504 0.30 1 12 2 2 ALA CB C 19.016 0.30 1 13 2 2 ALA N N 124.746 0.30 1 14 3 3 LYS H H 8.275 0.03 1 15 3 3 LYS HA H 4.336 0.03 1 16 3 3 LYS HB2 H 1.701 0.03 1 17 3 3 LYS HB3 H 1.701 0.03 1 18 3 3 LYS HG2 H 1.394 0.03 2 19 3 3 LYS HG3 H 1.327 0.03 2 20 3 3 LYS HD2 H 1.639 0.03 1 21 3 3 LYS HD3 H 1.639 0.03 1 22 3 3 LYS HE2 H 2.995 0.03 1 23 3 3 LYS HE3 H 2.995 0.03 1 24 3 3 LYS C C 175.343 0.30 1 25 3 3 LYS CA C 54.848 0.30 1 26 3 3 LYS CB C 34.392 0.30 1 27 3 3 LYS CG C 24.055 0.30 1 28 3 3 LYS CD C 29.210 0.30 1 29 3 3 LYS CE C 42.113 0.30 1 30 3 3 LYS N N 120.527 0.30 1 31 4 4 ASP H H 8.288 0.03 1 32 4 4 ASP HA H 4.377 0.03 1 33 4 4 ASP HB2 H 2.548 0.03 1 34 4 4 ASP HB3 H 2.548 0.03 1 35 4 4 ASP C C 177.084 0.30 1 36 4 4 ASP CA C 55.908 0.30 1 37 4 4 ASP CB C 41.206 0.30 1 38 4 4 ASP N N 120.351 0.30 1 39 5 5 GLY H H 8.823 0.03 1 40 5 5 GLY HA2 H 4.249 0.03 2 41 5 5 GLY HA3 H 3.644 0.03 2 42 5 5 GLY C C 174.205 0.30 1 43 5 5 GLY CA C 45.496 0.30 1 44 5 5 GLY N N 113.320 0.30 1 45 6 6 ASP H H 8.291 0.03 1 46 6 6 ASP HA H 4.641 0.03 1 47 6 6 ASP HB2 H 2.810 0.03 2 48 6 6 ASP HB3 H 2.657 0.03 2 49 6 6 ASP C C 175.139 0.30 1 50 6 6 ASP CA C 55.022 0.30 1 51 6 6 ASP CB C 41.095 0.30 1 52 6 6 ASP N N 121.054 0.30 1 53 7 7 VAL H H 8.242 0.03 1 54 7 7 VAL HA H 5.505 0.03 1 55 7 7 VAL HB H 2.113 0.03 1 56 7 7 VAL HG1 H 0.943 0.03 1 57 7 7 VAL HG2 H 0.886 0.03 1 58 7 7 VAL C C 175.917 0.30 1 59 7 7 VAL CA C 59.486 0.30 1 60 7 7 VAL CB C 37.503 0.30 1 61 7 7 VAL CG1 C 22.387 0.30 1 62 7 7 VAL CG2 C 17.855 0.30 1 63 7 7 VAL N N 110.156 0.30 1 64 8 8 GLU H H 8.428 0.03 1 65 8 8 GLU HA H 4.708 0.03 1 66 8 8 GLU HB2 H 1.820 0.03 2 67 8 8 GLU HB3 H 1.537 0.03 2 68 8 8 GLU HG2 H 1.932 0.03 1 69 8 8 GLU HG3 H 1.932 0.03 1 70 8 8 GLU C C 175.138 0.30 1 71 8 8 GLU CA C 55.018 0.30 1 72 8 8 GLU CB C 32.660 0.30 1 73 8 8 GLU CG C 35.205 0.30 1 74 8 8 GLU N N 119.824 0.30 1 75 9 9 GLY H H 8.498 0.03 1 76 9 9 GLY HA2 H 4.051 0.03 1 77 9 9 GLY HA3 H 4.051 0.03 1 78 9 9 GLY CA C 44.687 0.30 1 79 9 9 GLY N N 112.265 0.30 1 80 10 10 PRO HA H 4.453 0.03 1 81 10 10 PRO HB2 H 2.289 0.03 2 82 10 10 PRO HB3 H 1.894 0.03 2 83 10 10 PRO HG2 H 2.020 0.03 2 84 10 10 PRO HG3 H 1.931 0.03 2 85 10 10 PRO HD2 H 3.654 0.03 1 86 10 10 PRO HD3 H 3.654 0.03 1 87 10 10 PRO C C 175.902 0.30 1 88 10 10 PRO CA C 62.256 0.30 1 89 10 10 PRO CB C 32.312 0.30 1 90 10 10 PRO CG C 27.345 0.30 1 91 10 10 PRO CD C 49.584 0.30 1 92 11 11 ALA H H 8.424 0.03 1 93 11 11 ALA HA H 4.161 0.03 1 94 11 11 ALA HB H 1.366 0.03 1 95 11 11 ALA C C 179.442 0.30 1 96 11 11 ALA CA C 53.666 0.30 1 97 11 11 ALA CB C 17.902 0.30 1 98 11 11 ALA N N 123.340 0.30 1 99 12 12 GLY H H 8.795 0.03 1 100 12 12 GLY HA2 H 4.168 0.03 2 101 12 12 GLY HA3 H 3.691 0.03 2 102 12 12 GLY C C 174.908 0.30 1 103 12 12 GLY CA C 45.155 0.30 1 104 12 12 GLY N N 111.386 0.30 1 105 13 13 CYS H H 8.051 0.03 1 106 13 13 CYS HA H 4.575 0.03 1 107 13 13 CYS HB2 H 3.162 0.03 2 108 13 13 CYS HB3 H 3.135 0.03 2 109 13 13 CYS C C 173.390 0.30 1 110 13 13 CYS CA C 55.412 0.30 1 111 13 13 CYS CB C 40.858 0.30 1 112 13 13 CYS N N 118.593 0.30 1 113 14 14 LYS H H 8.661 0.03 1 114 14 14 LYS HA H 4.413 0.03 1 115 14 14 LYS HB2 H 1.715 0.03 2 116 14 14 LYS HB3 H 1.595 0.03 2 117 14 14 LYS HG2 H 1.629 0.03 2 118 14 14 LYS HG3 H 1.332 0.03 2 119 14 14 LYS HD2 H 1.819 0.03 2 120 14 14 LYS HD3 H 1.571 0.03 2 121 14 14 LYS HE2 H 2.974 0.03 2 122 14 14 LYS HE3 H 2.924 0.03 2 123 14 14 LYS C C 174.523 0.30 1 124 14 14 LYS CA C 56.695 0.30 1 125 14 14 LYS CB C 34.840 0.30 1 126 14 14 LYS CG C 26.406 0.30 1 127 14 14 LYS CD C 28.750 0.30 1 128 14 14 LYS CE C 42.812 0.30 1 129 14 14 LYS N N 120.527 0.30 1 130 15 15 LYS H H 7.335 0.03 1 131 15 15 LYS HA H 4.045 0.03 1 132 15 15 LYS HB2 H 2.136 0.03 2 133 15 15 LYS HB3 H 1.555 0.03 2 134 15 15 LYS HG2 H 1.615 0.03 2 135 15 15 LYS HG3 H 1.143 0.03 2 136 15 15 LYS HD2 H 1.686 0.03 2 137 15 15 LYS HD3 H 1.596 0.03 2 138 15 15 LYS HE2 H 2.952 0.03 1 139 15 15 LYS HE3 H 2.952 0.03 1 140 15 15 LYS C C 174.446 0.30 1 141 15 15 LYS CA C 55.806 0.30 1 142 15 15 LYS CB C 34.975 0.30 1 143 15 15 LYS CG C 26.930 0.30 1 144 15 15 LYS CD C 29.724 0.30 1 145 15 15 LYS CE C 42.349 0.30 1 146 15 15 LYS N N 120.000 0.30 1 147 16 16 TYR H H 9.183 0.03 1 148 16 16 TYR HA H 3.609 0.03 1 149 16 16 TYR HB2 H 2.748 0.03 2 150 16 16 TYR HB3 H 2.602 0.03 2 151 16 16 TYR HD1 H 6.809 0.03 1 152 16 16 TYR HD2 H 6.809 0.03 1 153 16 16 TYR HE1 H 7.121 0.03 1 154 16 16 TYR HE2 H 7.121 0.03 1 155 16 16 TYR C C 176.146 0.30 1 156 16 16 TYR CA C 59.985 0.30 1 157 16 16 TYR CB C 39.182 0.30 1 158 16 16 TYR CD1 C 133.203 0.30 1 159 16 16 TYR CD2 C 133.203 0.30 1 160 16 16 TYR CE1 C 118.160 0.30 1 161 16 16 TYR CE2 C 118.160 0.30 1 162 16 16 TYR N N 118.242 0.30 1 163 17 17 ASP H H 9.185 0.03 1 164 17 17 ASP HA H 4.089 0.03 1 165 17 17 ASP HB2 H 2.911 0.03 2 166 17 17 ASP HB3 H 2.510 0.03 2 167 17 17 ASP C C 174.793 0.30 1 168 17 17 ASP CA C 55.382 0.30 1 169 17 17 ASP CB C 39.934 0.30 1 170 17 17 ASP N N 123.164 0.30 1 171 18 18 VAL H H 7.873 0.03 1 172 18 18 VAL HA H 3.969 0.03 1 173 18 18 VAL HB H 2.278 0.03 1 174 18 18 VAL HG1 H 0.825 0.03 2 175 18 18 VAL HG2 H 1.157 0.03 2 176 18 18 VAL C C 175.615 0.30 1 177 18 18 VAL CA C 62.527 0.30 1 178 18 18 VAL CB C 31.705 0.30 1 179 18 18 VAL CG1 C 22.655 0.30 1 180 18 18 VAL CG2 C 21.259 0.30 1 181 18 18 VAL N N 121.230 0.30 1 182 19 19 GLU H H 8.437 0.03 1 183 19 19 GLU HA H 4.851 0.03 1 184 19 19 GLU HB2 H 2.030 0.03 2 185 19 19 GLU HB3 H 1.989 0.03 2 186 19 19 GLU HG2 H 2.480 0.03 2 187 19 19 GLU HG3 H 2.298 0.03 2 188 19 19 GLU C C 175.883 0.30 1 189 19 19 GLU CA C 57.427 0.30 1 190 19 19 GLU CB C 29.543 0.30 1 191 19 19 GLU CG C 36.243 0.30 1 192 19 19 GLU N N 126.328 0.30 1 193 20 20 CYS H H 8.357 0.03 1 194 20 20 CYS HA H 4.920 0.03 1 195 20 20 CYS HB2 H 3.303 0.03 2 196 20 20 CYS HB3 H 2.938 0.03 2 197 20 20 CYS C C 172.746 0.30 1 198 20 20 CYS CA C 53.849 0.30 1 199 20 20 CYS CB C 45.604 0.30 1 200 20 20 CYS N N 117.715 0.30 1 201 21 21 ASP H H 8.077 0.03 1 202 21 21 ASP HA H 4.780 0.03 1 203 21 21 ASP HB2 H 2.926 0.03 2 204 21 21 ASP HB3 H 2.685 0.03 2 205 21 21 ASP C C 175.903 0.30 1 206 21 21 ASP CA C 53.839 0.30 1 207 21 21 ASP N N 119.297 0.30 1 208 22 22 SER H H 8.477 0.03 1 209 22 22 SER HA H 4.066 0.03 1 210 22 22 SER HB2 H 3.823 0.03 2 211 22 22 SER HB3 H 3.808 0.03 2 212 22 22 SER C C 175.610 0.30 1 213 22 22 SER CA C 59.986 0.30 1 214 22 22 SER CB C 63.377 0.30 1 215 22 22 SER N N 113.751 0.30 1 216 23 23 GLY H H 8.666 0.03 1 217 23 23 GLY HA2 H 4.188 0.03 2 218 23 23 GLY HA3 H 3.897 0.03 2 219 23 23 GLY C C 175.341 0.30 1 220 23 23 GLY CA C 45.625 0.30 1 221 23 23 GLY N N 112.441 0.30 1 222 24 24 GLU H H 7.852 0.03 1 223 24 24 GLU HA H 4.320 0.03 1 224 24 24 GLU HB2 H 2.180 0.03 1 225 24 24 GLU HB3 H 2.180 0.03 1 226 24 24 GLU HG2 H 2.262 0.03 2 227 24 24 GLU HG3 H 2.203 0.03 2 228 24 24 GLU CA C 56.875 0.30 1 229 24 24 GLU CB C 32.969 0.30 1 230 24 24 GLU CG C 36.719 0.30 1 231 24 24 GLU N N 115.429 0.30 1 232 25 25 CYS HA H 4.880 0.03 1 233 25 25 CYS HB2 H 2.923 0.03 2 234 25 25 CYS HB3 H 2.865 0.03 2 235 25 25 CYS C C 175.605 0.30 1 236 25 25 CYS CA C 56.417 0.30 1 237 25 25 CYS CB C 40.007 0.30 1 238 26 26 CYS H H 9.987 0.03 1 239 26 26 CYS HA H 4.569 0.03 1 240 26 26 CYS HB2 H 3.473 0.03 2 241 26 26 CYS HB3 H 2.275 0.03 2 242 26 26 CYS C C 172.335 0.30 1 243 26 26 CYS CA C 55.441 0.30 1 244 26 26 CYS CB C 38.977 0.30 1 245 26 26 CYS N N 122.988 0.30 1 246 27 27 GLN H H 8.129 0.03 1 247 27 27 GLN HA H 4.156 0.03 1 248 27 27 GLN HB2 H 2.106 0.03 2 249 27 27 GLN HB3 H 2.056 0.03 2 250 27 27 GLN HG2 H 2.546 0.03 1 251 27 27 GLN HG3 H 2.546 0.03 1 252 27 27 GLN HE21 H 7.753 0.03 2 253 27 27 GLN HE22 H 6.836 0.03 2 254 27 27 GLN C C 178.958 0.30 1 255 27 27 GLN CA C 59.397 0.30 1 256 27 27 GLN CB C 29.134 0.30 1 257 27 27 GLN CG C 34.519 0.30 1 258 27 27 GLN N N 119.472 0.30 1 259 27 27 GLN NE2 N 112.265 0.30 1 260 28 28 LYS H H 7.945 0.03 1 261 28 28 LYS HA H 5.398 0.03 1 262 28 28 LYS HB2 H 1.916 0.03 2 263 28 28 LYS HB3 H 1.596 0.03 2 264 28 28 LYS HG2 H 1.327 0.03 1 265 28 28 LYS HG3 H 1.327 0.03 1 266 28 28 LYS HD2 H 1.340 0.03 2 267 28 28 LYS HD3 H 1.421 0.03 2 268 28 28 LYS HE2 H 2.779 0.03 2 269 28 28 LYS HE3 H 2.630 0.03 2 270 28 28 LYS C C 174.506 0.30 1 271 28 28 LYS CA C 54.717 0.30 1 272 28 28 LYS CB C 40.222 0.30 1 273 28 28 LYS CG C 25.475 0.30 1 274 28 28 LYS CD C 30.169 0.30 1 275 28 28 LYS CE C 41.872 0.30 1 276 28 28 LYS N N 111.211 0.30 1 277 29 29 GLN H H 9.096 0.03 1 278 29 29 GLN HA H 5.273 0.03 1 279 29 29 GLN HB2 H 2.198 0.03 2 280 29 29 GLN HB3 H 1.429 0.03 2 281 29 29 GLN HG2 H 2.437 0.03 2 282 29 29 GLN HG3 H 1.820 0.03 2 283 29 29 GLN HE21 H 7.334 0.03 2 284 29 29 GLN HE22 H 6.970 0.03 2 285 29 29 GLN C C 173.392 0.30 1 286 29 29 GLN CA C 54.499 0.30 1 287 29 29 GLN CB C 32.993 0.30 1 288 29 29 GLN CG C 32.969 0.30 1 289 29 29 GLN N N 120.527 0.30 1 290 29 29 GLN NE2 N 107.578 0.30 1 291 30 30 TYR H H 8.378 0.03 1 292 30 30 TYR HA H 3.824 0.03 1 293 30 30 TYR HB2 H 2.350 0.03 2 294 30 30 TYR HB3 H 0.279 0.03 2 295 30 30 TYR HD1 H 5.519 0.03 1 296 30 30 TYR HD2 H 5.519 0.03 1 297 30 30 TYR HE1 H 6.301 0.03 1 298 30 30 TYR HE2 H 6.301 0.03 1 299 30 30 TYR C C 173.213 0.30 1 300 30 30 TYR CA C 58.018 0.30 1 301 30 30 TYR CB C 35.574 0.30 1 302 30 30 TYR CD1 C 132.383 0.30 1 303 30 30 TYR CD2 C 132.383 0.30 1 304 30 30 TYR CE1 C 116.797 0.30 1 305 30 30 TYR CE2 C 116.797 0.30 1 306 30 30 TYR N N 130.371 0.30 1 307 31 31 LEU H H 8.015 0.03 1 308 31 31 LEU HA H 3.855 0.03 1 309 31 31 LEU HB2 H 0.545 0.03 2 310 31 31 LEU HB3 H 0.142 0.03 2 311 31 31 LEU HG H 0.234 0.03 1 312 31 31 LEU HD1 H -0.049 0.03 1 313 31 31 LEU HD2 H -0.285 0.03 1 314 31 31 LEU C C 174.716 0.30 1 315 31 31 LEU CA C 52.890 0.30 1 316 31 31 LEU CB C 46.322 0.30 1 317 31 31 LEU CG C 25.938 0.30 1 318 31 31 LEU CD1 C 24.531 0.30 1 319 31 31 LEU CD2 C 23.594 0.30 1 320 31 31 LEU N N 132.129 0.30 1 321 32 32 TRP H H 8.835 0.03 1 322 32 32 TRP HA H 3.674 0.03 1 323 32 32 TRP HB2 H 3.239 0.03 2 324 32 32 TRP HB3 H 2.922 0.03 2 325 32 32 TRP HD1 H 6.982 0.03 1 326 32 32 TRP HE1 H 9.916 0.03 1 327 32 32 TRP HE3 H 7.007 0.03 1 328 32 32 TRP HZ2 H 7.124 0.03 1 329 32 32 TRP HZ3 H 6.764 0.03 1 330 32 32 TRP HH2 H 6.870 0.03 1 331 32 32 TRP C C 176.444 0.30 1 332 32 32 TRP CA C 57.808 0.30 1 333 32 32 TRP CB C 24.551 0.30 1 334 32 32 TRP CD1 C 125.963 0.30 1 335 32 32 TRP CE3 C 120.004 0.30 1 336 32 32 TRP CZ2 C 114.077 0.30 1 337 32 32 TRP CZ3 C 121.607 0.30 1 338 32 32 TRP CH2 C 118.252 0.30 1 339 32 32 TRP N N 126.855 0.30 1 340 32 32 TRP NE1 N 129.375 0.30 1 341 33 33 TYR H H 8.021 0.03 1 342 33 33 TYR HA H 3.441 0.03 1 343 33 33 TYR HB2 H 3.259 0.03 2 344 33 33 TYR HB3 H 3.115 0.03 2 345 33 33 TYR HD1 H 7.029 0.03 1 346 33 33 TYR HD2 H 7.029 0.03 1 347 33 33 TYR HE1 H 6.812 0.03 1 348 33 33 TYR HE2 H 6.812 0.03 1 349 33 33 TYR C C 173.802 0.30 1 350 33 33 TYR CA C 59.804 0.30 1 351 33 33 TYR CB C 35.213 0.30 1 352 33 33 TYR CD1 C 133.223 0.30 1 353 33 33 TYR CD2 C 133.223 0.30 1 354 33 33 TYR CE1 C 117.891 0.30 1 355 33 33 TYR CE2 C 117.891 0.30 1 356 33 33 TYR N N 109.453 0.30 1 357 34 34 LYS H H 6.799 0.03 1 358 34 34 LYS HA H 4.415 0.03 1 359 34 34 LYS HB2 H 1.705 0.03 2 360 34 34 LYS HB3 H 1.563 0.03 2 361 34 34 LYS HG2 H 1.428 0.03 1 362 34 34 LYS HG3 H 1.428 0.03 1 363 34 34 LYS HD2 H 1.689 0.03 1 364 34 34 LYS HD3 H 1.689 0.03 1 365 34 34 LYS HE2 H 3.072 0.03 1 366 34 34 LYS HE3 H 3.072 0.03 1 367 34 34 LYS C C 174.545 0.30 1 368 34 34 LYS CA C 55.268 0.30 1 369 34 34 LYS CB C 37.142 0.30 1 370 34 34 LYS CG C 25.000 0.30 1 371 34 34 LYS CD C 29.681 0.30 1 372 34 34 LYS CE C 42.274 0.30 1 373 34 34 LYS N N 116.660 0.30 1 374 35 35 TRP H H 8.786 0.03 1 375 35 35 TRP HA H 4.565 0.03 1 376 35 35 TRP HB2 H 3.210 0.03 2 377 35 35 TRP HB3 H 2.882 0.03 2 378 35 35 TRP HD1 H 7.472 0.03 1 379 35 35 TRP HE1 H 10.121 0.03 1 380 35 35 TRP HE3 H 7.047 0.03 1 381 35 35 TRP HZ2 H 7.425 0.03 1 382 35 35 TRP HZ3 H 6.660 0.03 1 383 35 35 TRP HH2 H 6.915 0.03 1 384 35 35 TRP C C 176.720 0.30 1 385 35 35 TRP CA C 58.264 0.30 1 386 35 35 TRP CB C 29.346 0.30 1 387 35 35 TRP CD1 C 127.315 0.30 1 388 35 35 TRP CE3 C 118.711 0.30 1 389 35 35 TRP CZ2 C 115.430 0.30 1 390 35 35 TRP CZ3 C 121.967 0.30 1 391 35 35 TRP CH2 C 124.561 0.30 1 392 35 35 TRP N N 122.637 0.30 1 393 35 35 TRP NE1 N 130.078 0.30 1 394 36 36 ARG H H 9.128 0.03 1 395 36 36 ARG HA H 5.133 0.03 1 396 36 36 ARG HB2 H 1.963 0.03 2 397 36 36 ARG HB3 H 1.637 0.03 2 398 36 36 ARG HG2 H 1.750 0.03 2 399 36 36 ARG HG3 H 1.617 0.03 2 400 36 36 ARG HD2 H 3.562 0.03 2 401 36 36 ARG HD3 H 2.793 0.03 2 402 36 36 ARG HE H 7.398 0.03 1 403 36 36 ARG CA C 53.125 0.30 1 404 36 36 ARG CB C 31.094 0.30 1 405 36 36 ARG CG C 28.750 0.30 1 406 36 36 ARG CD C 43.281 0.30 1 407 36 36 ARG N N 125.976 0.30 1 408 36 36 ARG NE N 88.186 0.30 1 409 37 37 PRO HA H 5.364 0.03 1 410 37 37 PRO HB2 H 2.380 0.03 2 411 37 37 PRO HB3 H 1.979 0.03 2 412 37 37 PRO HG2 H 2.335 0.03 2 413 37 37 PRO HG3 H 1.986 0.03 2 414 37 37 PRO HD2 H 4.022 0.03 2 415 37 37 PRO HD3 H 3.922 0.03 2 416 37 37 PRO C C 175.961 0.30 1 417 37 37 PRO CA C 62.020 0.30 1 418 37 37 PRO CB C 32.149 0.30 1 419 37 37 PRO CG C 27.813 0.30 1 420 37 37 PRO CD C 51.250 0.30 1 421 38 38 LEU H H 7.047 0.03 1 422 38 38 LEU HA H 5.613 0.03 1 423 38 38 LEU HB2 H 2.423 0.03 2 424 38 38 LEU HB3 H 1.010 0.03 2 425 38 38 LEU HG H 1.514 0.03 1 426 38 38 LEU HD1 H 0.941 0.03 1 427 38 38 LEU HD2 H 0.714 0.03 1 428 38 38 LEU C C 177.828 0.30 1 429 38 38 LEU CA C 52.488 0.30 1 430 38 38 LEU CB C 45.969 0.30 1 431 38 38 LEU CG C 27.344 0.30 1 432 38 38 LEU CD1 C 26.406 0.30 1 433 38 38 LEU CD2 C 23.125 0.30 1 434 38 38 LEU N N 116.660 0.30 1 435 39 39 ASP H H 9.136 0.03 1 436 39 39 ASP HA H 4.665 0.03 1 437 39 39 ASP HB2 H 2.740 0.03 2 438 39 39 ASP HB3 H 2.388 0.03 2 439 39 39 ASP C C 173.855 0.30 1 440 39 39 ASP CA C 53.115 0.30 1 441 39 39 ASP CB C 44.870 0.30 1 442 39 39 ASP N N 117.187 0.30 1 443 40 40 CYS H H 8.704 0.03 1 444 40 40 CYS HA H 4.645 0.03 1 445 40 40 CYS HB2 H 3.010 0.03 2 446 40 40 CYS HB3 H 2.877 0.03 2 447 40 40 CYS C C 173.638 0.30 1 448 40 40 CYS CA C 56.149 0.30 1 449 40 40 CYS CB C 38.887 0.30 1 450 40 40 CYS N N 122.812 0.30 1 451 41 41 ARG H H 8.742 0.03 1 452 41 41 ARG HA H 4.686 0.03 1 453 41 41 ARG HB2 H 1.826 0.03 2 454 41 41 ARG HB3 H 1.731 0.03 2 455 41 41 ARG HG2 H 1.639 0.03 2 456 41 41 ARG HG3 H 1.444 0.03 2 457 41 41 ARG HD2 H 3.211 0.03 2 458 41 41 ARG HD3 H 3.139 0.03 2 459 41 41 ARG HE H 7.519 0.03 1 460 41 41 ARG C C 175.082 0.30 1 461 41 41 ARG CA C 54.050 0.30 1 462 41 41 ARG CB C 32.462 0.30 1 463 41 41 ARG CG C 26.410 0.30 1 464 41 41 ARG CD C 42.809 0.30 1 465 41 41 ARG N N 131.953 0.30 1 466 41 41 ARG NE N 84.436 0.30 1 467 42 42 CYS H H 8.945 0.03 1 468 42 42 CYS HA H 5.216 0.03 1 469 42 42 CYS HB2 H 2.918 0.03 2 470 42 42 CYS HB3 H 2.833 0.03 2 471 42 42 CYS C C 174.439 0.30 1 472 42 42 CYS CA C 55.531 0.30 1 473 42 42 CYS CB C 44.384 0.30 1 474 42 42 CYS N N 123.340 0.30 1 475 43 43 LEU H H 8.722 0.03 1 476 43 43 LEU HA H 4.544 0.03 1 477 43 43 LEU HB2 H 1.755 0.03 2 478 43 43 LEU HB3 H 1.591 0.03 2 479 43 43 LEU HG H 1.676 0.03 1 480 43 43 LEU HD1 H 0.850 0.03 2 481 43 43 LEU HD2 H 0.843 0.03 2 482 43 43 LEU C C 176.723 0.30 1 483 43 43 LEU CA C 54.458 0.30 1 484 43 43 LEU CB C 43.516 0.30 1 485 43 43 LEU CG C 26.912 0.30 1 486 43 43 LEU CD1 C 25.072 0.30 1 487 43 43 LEU CD2 C 23.623 0.30 1 488 43 43 LEU N N 125.976 0.30 1 489 44 44 LYS H H 8.577 0.03 1 490 44 44 LYS HA H 4.521 0.03 1 491 44 44 LYS HB2 H 1.875 0.03 2 492 44 44 LYS HB3 H 1.714 0.03 2 493 44 44 LYS HG2 H 1.455 0.03 2 494 44 44 LYS HG3 H 1.369 0.03 2 495 44 44 LYS HD2 H 1.640 0.03 2 496 44 44 LYS HD3 H 1.570 0.03 2 497 44 44 LYS HE2 H 2.948 0.03 1 498 44 44 LYS HE3 H 2.948 0.03 1 499 44 44 LYS C C 176.254 0.30 1 500 44 44 LYS CA C 56.395 0.30 1 501 44 44 LYS CB C 33.171 0.30 1 502 44 44 LYS CG C 24.961 0.30 1 503 44 44 LYS CD C 29.176 0.30 1 504 44 44 LYS CE C 41.875 0.30 1 505 44 44 LYS N N 122.285 0.30 1 506 45 45 SER H H 8.254 0.03 1 507 45 45 SER HA H 4.562 0.03 1 508 45 45 SER HB2 H 3.811 0.03 2 509 45 45 SER HB3 H 3.701 0.03 2 510 45 45 SER C C 174.264 0.30 1 511 45 45 SER CA C 57.318 0.30 1 512 45 45 SER CB C 64.221 0.30 1 513 45 45 SER N N 117.715 0.30 1 514 46 46 GLY H H 8.405 0.03 1 515 46 46 GLY HA2 H 3.960 0.03 2 516 46 46 GLY HA3 H 3.746 0.03 2 517 46 46 GLY C C 174.068 0.30 1 518 46 46 GLY CA C 45.310 0.30 1 519 46 46 GLY N N 111.386 0.30 1 520 47 47 PHE H H 8.362 0.03 1 521 47 47 PHE HA H 4.364 0.03 1 522 47 47 PHE HB2 H 2.836 0.03 2 523 47 47 PHE HB3 H 2.714 0.03 2 524 47 47 PHE HD1 H 7.008 0.03 1 525 47 47 PHE HD2 H 7.008 0.03 1 526 47 47 PHE HE1 H 7.390 0.03 1 527 47 47 PHE HE2 H 7.390 0.03 1 528 47 47 PHE HZ H 7.366 0.03 1 529 47 47 PHE C C 176.313 0.30 1 530 47 47 PHE CA C 58.892 0.30 1 531 47 47 PHE CB C 39.249 0.30 1 532 47 47 PHE CD1 C 133.323 0.30 1 533 47 47 PHE CD2 C 133.323 0.30 1 534 47 47 PHE CE1 C 131.621 0.30 1 535 47 47 PHE CE2 C 131.621 0.30 1 536 47 47 PHE CZ C 129.505 0.30 1 537 47 47 PHE N N 120.703 0.30 1 538 48 48 PHE H H 8.316 0.03 1 539 48 48 PHE HA H 4.670 0.03 1 540 48 48 PHE HB2 H 3.336 0.03 2 541 48 48 PHE HB3 H 3.007 0.03 2 542 48 48 PHE HD1 H 7.280 0.03 1 543 48 48 PHE HD2 H 7.280 0.03 1 544 48 48 PHE HE1 H 7.006 0.03 1 545 48 48 PHE HE2 H 7.006 0.03 1 546 48 48 PHE C C 175.325 0.30 1 547 48 48 PHE CA C 57.687 0.30 1 548 48 48 PHE CB C 39.669 0.30 1 549 48 48 PHE CD1 C 131.562 0.30 1 550 48 48 PHE CD2 C 131.562 0.30 1 551 48 48 PHE CE1 C 131.289 0.30 1 552 48 48 PHE CE2 C 131.289 0.30 1 553 48 48 PHE N N 117.363 0.30 1 554 49 49 SER H H 7.831 0.03 1 555 49 49 SER HA H 4.498 0.03 1 556 49 49 SER HB2 H 3.822 0.03 2 557 49 49 SER HB3 H 3.825 0.03 2 558 49 49 SER C C 174.190 0.30 1 559 49 49 SER CA C 58.441 0.30 1 560 49 49 SER CB C 64.234 0.30 1 561 49 49 SER N N 114.726 0.30 1 562 50 50 SER H H 8.396 0.03 1 563 50 50 SER HA H 4.682 0.03 1 564 50 50 SER HB2 H 3.799 0.03 2 565 50 50 SER HB3 H 3.770 0.03 2 566 50 50 SER C C 173.200 0.30 1 567 50 50 SER CA C 58.394 0.30 1 568 50 50 SER CB C 64.843 0.30 1 569 50 50 SER N N 117.363 0.30 1 570 51 51 LYS H H 8.453 0.03 1 571 51 51 LYS HA H 4.528 0.03 1 572 51 51 LYS HB2 H 1.781 0.03 2 573 51 51 LYS HB3 H 1.741 0.03 2 574 51 51 LYS HG2 H 1.350 0.03 2 575 51 51 LYS HG3 H 1.296 0.03 2 576 51 51 LYS HD2 H 1.565 0.03 1 577 51 51 LYS HD3 H 1.565 0.03 1 578 51 51 LYS HE2 H 2.838 0.03 1 579 51 51 LYS HE3 H 2.838 0.03 1 580 51 51 LYS C C 175.239 0.30 1 581 51 51 LYS CA C 55.759 0.30 1 582 51 51 LYS CB C 34.450 0.30 1 583 51 51 LYS CG C 24.538 0.30 1 584 51 51 LYS CD C 29.219 0.30 1 585 51 51 LYS CE C 42.036 0.30 1 586 51 51 LYS N N 122.812 0.30 1 587 52 52 CYS H H 8.828 0.03 1 588 52 52 CYS HA H 5.525 0.03 1 589 52 52 CYS HB2 H 3.493 0.03 2 590 52 52 CYS HB3 H 2.677 0.03 2 591 52 52 CYS C C 174.345 0.30 1 592 52 52 CYS CA C 55.786 0.30 1 593 52 52 CYS CB C 47.500 0.30 1 594 52 52 CYS N N 124.922 0.30 1 595 53 53 VAL H H 8.625 0.03 1 596 53 53 VAL HA H 5.011 0.03 1 597 53 53 VAL HB H 1.558 0.03 1 598 53 53 VAL HG1 H 0.617 0.03 1 599 53 53 VAL HG2 H 0.668 0.03 1 600 53 53 VAL C C 176.396 0.30 1 601 53 53 VAL CA C 59.190 0.30 1 602 53 53 VAL CB C 37.293 0.30 1 603 53 53 VAL CG1 C 21.935 0.30 1 604 53 53 VAL CG2 C 18.750 0.30 1 605 53 53 VAL N N 117.187 0.30 1 606 54 54 CYS H H 8.072 0.03 1 607 54 54 CYS HA H 5.012 0.03 1 608 54 54 CYS HB2 H 3.416 0.03 2 609 54 54 CYS HB3 H 2.515 0.03 2 610 54 54 CYS C C 175.637 0.30 1 611 54 54 CYS CA C 55.432 0.30 1 612 54 54 CYS CB C 40.268 0.30 1 613 54 54 CYS N N 120.703 0.30 1 614 55 55 ARG H H 9.378 0.03 1 615 55 55 ARG HA H 4.853 0.03 1 616 55 55 ARG HB2 H 2.087 0.03 2 617 55 55 ARG HB3 H 1.681 0.03 2 618 55 55 ARG HG2 H 1.707 0.03 2 619 55 55 ARG HG3 H 1.640 0.03 2 620 55 55 ARG HD2 H 3.202 0.03 2 621 55 55 ARG HD3 H 3.097 0.03 2 622 55 55 ARG HE H 7.228 0.03 1 623 55 55 ARG C C 174.029 0.30 1 624 55 55 ARG CA C 53.194 0.30 1 625 55 55 ARG CB C 35.049 0.30 1 626 55 55 ARG CG C 26.416 0.30 1 627 55 55 ARG CD C 42.802 0.30 1 628 55 55 ARG N N 124.922 0.30 1 629 55 55 ARG NE N 83.967 0.30 1 630 56 56 ASP H H 9.693 0.03 1 631 56 56 ASP HA H 5.244 0.03 1 632 56 56 ASP HB2 H 2.747 0.03 2 633 56 56 ASP HB3 H 2.303 0.03 2 634 56 56 ASP C C 175.192 0.30 1 635 56 56 ASP CA C 53.525 0.30 1 636 56 56 ASP CB C 39.655 0.30 1 637 56 56 ASP N N 117.011 0.30 1 638 57 57 VAL H H 7.849 0.03 1 639 57 57 VAL HA H 4.183 0.03 1 640 57 57 VAL HB H 2.149 0.03 1 641 57 57 VAL HG1 H 0.735 0.03 2 642 57 57 VAL HG2 H 0.872 0.03 2 643 57 57 VAL CA C 62.968 0.30 1 644 57 57 VAL CB C 33.906 0.30 1 645 57 57 VAL CG1 C 19.844 0.30 1 646 57 57 VAL CG2 C 22.188 0.30 1 647 57 57 VAL N N 123.164 0.30 1 stop_ save_