data_25223 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; mu-SLPTX3-Ssm6a ; _BMRB_accession_number 25223 _BMRB_flat_file_name bmr25223.str _Entry_type original _Submission_date 2014-09-13 _Accession_date 2014-09-13 _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 Undheim Eivind A.B. . 2 King Glenn F. . 3 Mobli Mehdi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 270 "13C chemical shifts" 188 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-22 original BMRB . stop_ _Original_release_date 2015-06-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Weaponization of a hormone: convergent recruitment of hyperglycemic hormone into the venom of arthropod predators ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Undheim Eivind A.B. . 2 Grimm Lena L. . 3 Low Chek-Fong . . 4 Morgenstern David . . 5 Herzig Volker . . 6 Zobel-Thropp Pamela A.B. . 7 Pineda Sandy S. . 8 Habib Rosaline . . 9 Dziemborowicz Slawomir . . 10 Fry Bryan G. . 11 Nicholson Graham M. . 12 Binford Greta . . 13 Mobli Mehdi A.B. . 14 King Glenn F. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Reference_citation _Saveframe_category citation _Citation_full . _Citation_title ; Discovery of a selective NaV1.7 inhibitor from centipede venom with analgesic efficacy exceeding morphine in rodent pain models. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24082113 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang S. . . 2 Xiao Y. . . 3 Kang D. . . 4 Liu J. . . 5 Li Y. . . 6 Undheim E. A.B. . 7 Klint J. K. . 8 Rong M. . . 9 Lai R. . . 10 King G. F. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 110 _Journal_issue 43 _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 17534 _Page_last 17539 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name mu-SLPTX3-Ssm6a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 5333.025 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; ADNKCENSLRREIACGQCRD KVKTDGYFYECCTSDSTFKK CQDLLH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ASN 4 LYS 5 CYS 6 GLU 7 ASN 8 SER 9 LEU 10 ARG 11 ARG 12 GLU 13 ILE 14 ALA 15 CYS 16 GLY 17 GLN 18 CYS 19 ARG 20 ASP 21 LYS 22 VAL 23 LYS 24 THR 25 ASP 26 GLY 27 TYR 28 PHE 29 TYR 30 GLU 31 CYS 32 CYS 33 THR 34 SER 35 ASP 36 SER 37 THR 38 PHE 39 LYS 40 LYS 41 CYS 42 GLN 43 ASP 44 LEU 45 LEU 46 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MUN "Solution Structure Of Mu-slptx3-ssm6a" 100.00 46 100.00 100.00 5.12e-24 SP P0DL36 "RecName: Full=Mu-scoloptoxin-Ssm6a; Short=Mu-SLPTX-Ssm6a; Flags: Precursor" 100.00 112 100.00 100.00 2.93e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Chinese red-headed centipede' 251420 Eukaryota Metazoa Scolopendra mutilans 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 'recombinant technology' . Escherichia coli BL21 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 $entity 400 uM '[U-13C; U-15N]' 'ammonium acetate' 20 mM 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 300 uM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version . loop_ _Vendor _Address _Electronic_address 'University of Connecticut' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . 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_3D_HBHA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 pH 5 . 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 'Chemical shift reference to water and then indirectly to heteronuclei' 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 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal 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 '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 entity _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 4.074 0.02 1 2 1 1 ALA HB H 1.494 0.02 1 3 1 1 ALA C C 173.288 0.3 1 4 1 1 ALA CA C 51.657 0.3 1 5 1 1 ALA CB C 19.430 0.3 1 6 2 2 ASP H H 8.685 0.02 1 7 2 2 ASP HA H 4.509 0.02 1 8 2 2 ASP HB2 H 2.595 0.02 2 9 2 2 ASP HB3 H 2.482 0.02 2 10 2 2 ASP C C 174.890 0.3 1 11 2 2 ASP CA C 54.313 0.3 1 12 2 2 ASP CB C 40.869 0.3 1 13 2 2 ASP N N 120.785 0.2 1 14 3 3 ASN H H 8.536 0.02 1 15 3 3 ASN HA H 4.241 0.02 1 16 3 3 ASN HB2 H 3.045 0.02 2 17 3 3 ASN HB3 H 2.557 0.02 2 18 3 3 ASN C C 176.070 0.3 1 19 3 3 ASN CA C 52.743 0.3 1 20 3 3 ASN CB C 37.371 0.3 1 21 3 3 ASN N N 119.347 0.2 1 22 3 3 ASN ND2 N 110.936 0.2 1 23 4 4 LYS H H 8.231 0.02 1 24 4 4 LYS HA H 4.147 0.02 1 25 4 4 LYS HB2 H 1.872 0.02 1 26 4 4 LYS HB3 H 1.473 0.02 1 27 4 4 LYS HG2 H 1.466 0.02 2 28 4 4 LYS HG3 H 1.439 0.02 2 29 4 4 LYS HD2 H 1.633 0.02 2 30 4 4 LYS HD3 H 1.589 0.02 2 31 4 4 LYS HE2 H 3.006 0.02 2 32 4 4 LYS HE3 H 2.926 0.02 2 33 4 4 LYS C C 178.574 0.3 1 34 4 4 LYS CA C 57.727 0.3 1 35 4 4 LYS CB C 31.173 0.3 1 36 4 4 LYS CG C 25.984 0.3 1 37 4 4 LYS CD C 28.714 0.3 1 38 4 4 LYS CE C 42.368 0.3 1 39 4 4 LYS N N 125.839 0.2 1 40 5 5 CYS H H 8.149 0.02 1 41 5 5 CYS HA H 3.823 0.02 1 42 5 5 CYS HB2 H 3.615 0.02 2 43 5 5 CYS HB3 H 3.159 0.02 2 44 5 5 CYS C C 174.852 0.3 1 45 5 5 CYS CA C 57.783 0.3 1 46 5 5 CYS CB C 42.891 0.3 1 47 5 5 CYS N N 116.562 0.2 1 48 6 6 GLU H H 7.026 0.02 1 49 6 6 GLU HA H 3.955 0.02 1 50 6 6 GLU HB2 H 1.976 0.02 2 51 6 6 GLU HB3 H 1.931 0.02 2 52 6 6 GLU HG2 H 2.218 0.02 1 53 6 6 GLU HG3 H 2.218 0.02 1 54 6 6 GLU C C 176.531 0.3 1 55 6 6 GLU CA C 58.245 0.3 1 56 6 6 GLU CB C 29.230 0.3 1 57 6 6 GLU CG C 35.814 0.3 1 58 6 6 GLU N N 116.495 0.2 1 59 7 7 ASN H H 7.206 0.02 1 60 7 7 ASN HA H 4.873 0.02 1 61 7 7 ASN HB2 H 2.837 0.02 2 62 7 7 ASN HB3 H 2.670 0.02 2 63 7 7 ASN HD21 H 6.831 0.02 1 64 7 7 ASN HD22 H 6.831 0.02 1 65 7 7 ASN C C 174.501 0.3 1 66 7 7 ASN CA C 52.694 0.3 1 67 7 7 ASN CB C 39.710 0.3 1 68 7 7 ASN N N 112.278 0.2 1 69 7 7 ASN ND2 N 112.278 0.2 1 70 8 8 SER H H 7.020 0.02 1 71 8 8 SER HA H 4.708 0.02 1 72 8 8 SER HB2 H 3.744 0.02 2 73 8 8 SER HB3 H 3.723 0.02 2 74 8 8 SER C C 173.275 0.3 1 75 8 8 SER CA C 55.971 0.3 1 76 8 8 SER CB C 62.634 0.3 1 77 8 8 SER N N 113.437 0.2 1 78 9 9 LEU H H 8.743 0.02 1 79 9 9 LEU HA H 4.316 0.02 1 80 9 9 LEU HB2 H 1.675 0.02 1 81 9 9 LEU HB3 H 1.631 0.02 1 82 9 9 LEU HG H 1.656 0.02 1 83 9 9 LEU HD1 H 0.965 0.02 1 84 9 9 LEU HD2 H 0.912 0.02 1 85 9 9 LEU C C 178.730 0.3 1 86 9 9 LEU CA C 57.664 0.3 1 87 9 9 LEU CB C 41.852 0.3 1 88 9 9 LEU CG C 27.076 0.3 1 89 9 9 LEU CD1 C 23.760 0.3 1 90 9 9 LEU CD2 C 24.875 0.3 1 91 9 9 LEU N N 132.660 0.2 1 92 10 10 ARG H H 8.282 0.02 1 93 10 10 ARG HA H 3.979 0.02 1 94 10 10 ARG HB2 H 1.831 0.02 1 95 10 10 ARG HB3 H 1.743 0.02 1 96 10 10 ARG HG2 H 1.755 0.02 1 97 10 10 ARG HG3 H 1.755 0.02 1 98 10 10 ARG HD2 H 3.245 0.02 1 99 10 10 ARG HD3 H 3.245 0.02 1 100 10 10 ARG C C 179.035 0.3 1 101 10 10 ARG CA C 59.280 0.3 1 102 10 10 ARG CB C 29.806 0.3 1 103 10 10 ARG CG C 27.494 0.3 1 104 10 10 ARG CD C 43.460 0.3 1 105 10 10 ARG N N 115.937 0.2 1 106 11 11 ARG H H 7.563 0.02 1 107 11 11 ARG HA H 3.841 0.02 1 108 11 11 ARG HB2 H 1.746 0.02 2 109 11 11 ARG HB3 H 1.254 0.02 2 110 11 11 ARG HG2 H 1.194 0.02 1 111 11 11 ARG HG3 H 0.448 0.02 1 112 11 11 ARG HD2 H 2.135 0.02 2 113 11 11 ARG HD3 H 2.025 0.02 2 114 11 11 ARG C C 176.629 0.3 1 115 11 11 ARG CA C 58.604 0.3 1 116 11 11 ARG CB C 30.014 0.3 1 117 11 11 ARG CG C 26.519 0.3 1 118 11 11 ARG CD C 43.470 0.3 1 119 11 11 ARG N N 121.095 0.2 1 120 12 12 GLU H H 8.174 0.02 1 121 12 12 GLU HA H 4.248 0.02 1 122 12 12 GLU HB2 H 2.501 0.02 1 123 12 12 GLU HB3 H 2.422 0.02 1 124 12 12 GLU HG2 H 2.524 0.02 1 125 12 12 GLU HG3 H 2.524 0.02 1 126 12 12 GLU C C 179.693 0.3 1 127 12 12 GLU CA C 60.391 0.3 1 128 12 12 GLU CB C 29.069 0.3 1 129 12 12 GLU CG C 34.722 0.3 1 130 12 12 GLU N N 120.157 0.2 1 131 13 13 ILE H H 8.908 0.02 1 132 13 13 ILE HA H 3.801 0.02 1 133 13 13 ILE HB H 1.880 0.02 1 134 13 13 ILE HG12 H 1.815 0.02 1 135 13 13 ILE HG13 H 1.249 0.02 1 136 13 13 ILE HG2 H 0.931 0.02 1 137 13 13 ILE HD1 H 0.844 0.02 1 138 13 13 ILE C C 179.772 0.3 1 139 13 13 ILE CA C 64.674 0.3 1 140 13 13 ILE CB C 38.131 0.3 1 141 13 13 ILE CG1 C 29.249 0.3 1 142 13 13 ILE CG2 C 16.710 0.3 1 143 13 13 ILE CD1 C 12.865 0.3 1 144 13 13 ILE N N 119.897 0.2 1 145 14 14 ALA H H 8.122 0.02 1 146 14 14 ALA HA H 4.293 0.02 1 147 14 14 ALA HB H 1.699 0.02 1 148 14 14 ALA C C 179.539 0.3 1 149 14 14 ALA CA C 55.440 0.3 1 150 14 14 ALA CB C 18.377 0.3 1 151 14 14 ALA N N 123.226 0.2 1 152 15 15 CYS H H 9.192 0.02 1 153 15 15 CYS HA H 5.108 0.02 1 154 15 15 CYS HB2 H 3.017 0.02 2 155 15 15 CYS HB3 H 2.835 0.02 2 156 15 15 CYS C C 178.562 0.3 1 157 15 15 CYS CA C 57.324 0.3 1 158 15 15 CYS CB C 36.845 0.3 1 159 15 15 CYS N N 114.231 0.2 1 160 16 16 GLY H H 8.627 0.02 1 161 16 16 GLY HA2 H 4.155 0.02 1 162 16 16 GLY HA3 H 3.868 0.02 1 163 16 16 GLY C C 175.279 0.3 1 164 16 16 GLY CA C 47.312 0.3 1 165 16 16 GLY N N 110.380 0.2 1 166 17 17 GLN H H 8.108 0.02 1 167 17 17 GLN HA H 4.221 0.02 1 168 17 17 GLN HB2 H 2.581 0.02 1 169 17 17 GLN HB3 H 2.003 0.02 1 170 17 17 GLN HG2 H 2.660 0.02 2 171 17 17 GLN HG3 H 2.429 0.02 2 172 17 17 GLN HE21 H 7.258 0.02 2 173 17 17 GLN HE22 H 6.732 0.02 2 174 17 17 GLN C C 181.015 0.3 1 175 17 17 GLN CA C 59.205 0.3 1 176 17 17 GLN CB C 29.241 0.3 1 177 17 17 GLN CG C 34.776 0.3 1 178 17 17 GLN N N 122.345 0.2 1 179 17 17 GLN NE2 N 110.078 0.2 1 180 18 18 CYS H H 9.342 0.02 1 181 18 18 CYS HA H 3.693 0.02 1 182 18 18 CYS HB2 H 4.056 0.02 1 183 18 18 CYS HB3 H 3.293 0.02 1 184 18 18 CYS C C 175.945 0.3 1 185 18 18 CYS CA C 59.727 0.3 1 186 18 18 CYS CB C 44.857 0.3 1 187 18 18 CYS N N 119.568 0.2 1 188 19 19 ARG H H 8.858 0.02 1 189 19 19 ARG HA H 3.828 0.02 1 190 19 19 ARG HB2 H 2.545 0.02 1 191 19 19 ARG HB3 H 2.218 0.02 1 192 19 19 ARG HG2 H 2.224 0.02 2 193 19 19 ARG HG3 H 1.664 0.02 2 194 19 19 ARG HD2 H 3.286 0.02 2 195 19 19 ARG HD3 H 3.040 0.02 2 196 19 19 ARG C C 177.747 0.3 1 197 19 19 ARG CA C 59.822 0.3 1 198 19 19 ARG CB C 29.109 0.3 1 199 19 19 ARG CG C 25.437 0.3 1 200 19 19 ARG CD C 43.399 0.3 1 201 19 19 ARG N N 122.814 0.2 1 202 20 20 ASP H H 7.545 0.02 1 203 20 20 ASP HA H 4.454 0.02 1 204 20 20 ASP HB2 H 2.772 0.02 1 205 20 20 ASP HB3 H 2.772 0.02 1 206 20 20 ASP C C 176.628 0.3 1 207 20 20 ASP CA C 56.386 0.3 1 208 20 20 ASP CB C 40.094 0.3 1 209 20 20 ASP N N 117.500 0.2 1 210 21 21 LYS H H 7.370 0.02 1 211 21 21 LYS HA H 4.277 0.02 1 212 21 21 LYS HB2 H 1.895 0.02 1 213 21 21 LYS HB3 H 1.780 0.02 1 214 21 21 LYS HG2 H 1.527 0.02 2 215 21 21 LYS HG3 H 1.435 0.02 2 216 21 21 LYS HD2 H 1.501 0.02 1 217 21 21 LYS HD3 H 1.501 0.02 1 218 21 21 LYS HE2 H 2.888 0.02 1 219 21 21 LYS HE3 H 2.888 0.02 1 220 21 21 LYS C C 177.584 0.3 1 221 21 21 LYS CA C 57.941 0.3 1 222 21 21 LYS CB C 33.970 0.3 1 223 21 21 LYS CG C 24.891 0.3 1 224 21 21 LYS CD C 29.260 0.3 1 225 21 21 LYS CE C 41.999 0.3 1 226 21 21 LYS N N 117.972 0.2 1 227 22 22 VAL H H 8.127 0.02 1 228 22 22 VAL HA H 3.772 0.02 1 229 22 22 VAL HB H 1.331 0.02 1 230 22 22 VAL HG1 H 0.767 0.02 1 231 22 22 VAL HG2 H 0.483 0.02 1 232 22 22 VAL C C 177.384 0.3 1 233 22 22 VAL CA C 64.502 0.3 1 234 22 22 VAL CB C 32.636 0.3 1 235 22 22 VAL CG1 C 21.587 0.3 1 236 22 22 VAL CG2 C 20.556 0.3 1 237 22 22 VAL N N 118.596 0.2 1 238 23 23 LYS H H 8.205 0.02 1 239 23 23 LYS HA H 4.025 0.02 1 240 23 23 LYS HB2 H 1.914 0.02 1 241 23 23 LYS HB3 H 1.914 0.02 1 242 23 23 LYS HG2 H 1.312 0.02 2 243 23 23 LYS HG3 H 1.149 0.02 2 244 23 23 LYS HD2 H 1.687 0.02 2 245 23 23 LYS HD3 H 1.607 0.02 2 246 23 23 LYS HE2 H 2.995 0.02 1 247 23 23 LYS HE3 H 2.995 0.02 1 248 23 23 LYS C C 176.138 0.3 1 249 23 23 LYS CA C 57.815 0.3 1 250 23 23 LYS CB C 30.359 0.3 1 251 23 23 LYS CG C 25.237 0.3 1 252 23 23 LYS CD C 29.263 0.3 1 253 23 23 LYS CE C 41.822 0.3 1 254 23 23 LYS N N 114.369 0.2 1 255 24 24 THR H H 7.330 0.02 1 256 24 24 THR HA H 4.463 0.02 1 257 24 24 THR HB H 4.199 0.02 1 258 24 24 THR HG2 H 1.267 0.02 1 259 24 24 THR C C 175.448 0.3 1 260 24 24 THR CA C 60.943 0.3 1 261 24 24 THR CB C 70.747 0.3 1 262 24 24 THR CG2 C 22.116 0.3 1 263 24 24 THR N N 111.092 0.2 1 264 25 25 ASP H H 8.980 0.02 1 265 25 25 ASP HA H 4.475 0.02 1 266 25 25 ASP HB2 H 2.687 0.02 2 267 25 25 ASP HB3 H 2.665 0.02 2 268 25 25 ASP C C 178.051 0.3 1 269 25 25 ASP CA C 56.483 0.3 1 270 25 25 ASP CB C 40.622 0.3 1 271 25 25 ASP N N 126.059 0.2 1 272 26 26 GLY H H 9.012 0.02 1 273 26 26 GLY HA2 H 4.192 0.02 2 274 26 26 GLY HA3 H 4.024 0.02 2 275 26 26 GLY C C 175.163 0.3 1 276 26 26 GLY CA C 45.657 0.3 1 277 26 26 GLY N N 112.306 0.2 1 278 27 27 TYR H H 7.732 0.02 1 279 27 27 TYR HA H 3.849 0.02 1 280 27 27 TYR HB2 H 3.332 0.02 1 281 27 27 TYR HB3 H 2.771 0.02 1 282 27 27 TYR HD1 H 6.814 0.02 1 283 27 27 TYR HD2 H 6.814 0.02 1 284 27 27 TYR HE1 H 6.793 0.02 1 285 27 27 TYR HE2 H 6.793 0.02 1 286 27 27 TYR C C 176.802 0.3 1 287 27 27 TYR CA C 63.105 0.3 1 288 27 27 TYR CB C 39.368 0.3 1 289 27 27 TYR CD1 C 132.577 0.3 1 290 27 27 TYR CE1 C 117.492 0.3 1 291 27 27 TYR N N 121.095 0.2 1 292 28 28 PHE H H 9.213 0.02 1 293 28 28 PHE HA H 3.923 0.02 1 294 28 28 PHE HB2 H 3.125 0.02 1 295 28 28 PHE HB3 H 3.125 0.02 1 296 28 28 PHE HD1 H 7.050 0.02 1 297 28 28 PHE HD2 H 7.050 0.02 1 298 28 28 PHE HE1 H 7.437 0.02 1 299 28 28 PHE HE2 H 7.437 0.02 1 300 28 28 PHE HZ H 7.347 0.02 1 301 28 28 PHE C C 176.222 0.3 1 302 28 28 PHE CA C 62.928 0.3 1 303 28 28 PHE CB C 39.621 0.3 1 304 28 28 PHE CD1 C 131.264 0.3 1 305 28 28 PHE CE1 C 132.032 0.3 1 306 28 28 PHE CZ C 130.607 0.3 1 307 28 28 PHE N N 118.990 0.2 1 308 29 29 TYR H H 8.343 0.02 1 309 29 29 TYR HA H 3.734 0.02 1 310 29 29 TYR HB2 H 3.146 0.02 2 311 29 29 TYR HB3 H 2.861 0.02 2 312 29 29 TYR HD1 H 7.023 0.02 1 313 29 29 TYR HD2 H 7.023 0.02 1 314 29 29 TYR HE1 H 6.740 0.02 1 315 29 29 TYR HE2 H 6.740 0.02 1 316 29 29 TYR C C 178.572 0.3 1 317 29 29 TYR CA C 61.997 0.3 1 318 29 29 TYR CB C 38.055 0.3 1 319 29 29 TYR CD1 C 132.764 0.3 1 320 29 29 TYR CE1 C 118.230 0.3 1 321 29 29 TYR N N 117.813 0.2 1 322 30 30 GLU H H 7.701 0.02 1 323 30 30 GLU HA H 3.595 0.02 1 324 30 30 GLU HB2 H 2.021 0.02 2 325 30 30 GLU HB3 H 1.906 0.02 2 326 30 30 GLU HG2 H 2.344 0.02 2 327 30 30 GLU HG3 H 2.147 0.02 2 328 30 30 GLU C C 177.808 0.3 1 329 30 30 GLU CA C 59.663 0.3 1 330 30 30 GLU CB C 29.118 0.3 1 331 30 30 GLU CG C 35.775 0.3 1 332 30 30 GLU N N 120.626 0.2 1 333 31 31 CYS H H 8.839 0.02 1 334 31 31 CYS HA H 3.661 0.02 1 335 31 31 CYS HB2 H 3.012 0.02 2 336 31 31 CYS HB3 H 2.359 0.02 2 337 31 31 CYS C C 176.742 0.3 1 338 31 31 CYS CA C 60.380 0.3 1 339 31 31 CYS CB C 36.604 0.3 1 340 31 31 CYS N N 120.469 0.2 1 341 32 32 CYS H H 8.094 0.02 1 342 32 32 CYS HA H 3.903 0.02 1 343 32 32 CYS HB2 H 3.004 0.02 1 344 32 32 CYS HB3 H 2.535 0.02 1 345 32 32 CYS C C 173.755 0.3 1 346 32 32 CYS CA C 56.969 0.3 1 347 32 32 CYS CB C 40.519 0.3 1 348 32 32 CYS N N 117.537 0.2 1 349 33 33 THR H H 7.244 0.02 1 350 33 33 THR HA H 4.581 0.02 1 351 33 33 THR HB H 3.811 0.02 1 352 33 33 THR HG2 H 0.562 0.02 1 353 33 33 THR C C 174.891 0.3 1 354 33 33 THR CA C 61.790 0.3 1 355 33 33 THR CB C 71.261 0.3 1 356 33 33 THR CG2 C 20.528 0.3 1 357 33 33 THR N N 106.873 0.2 1 358 34 34 SER H H 8.563 0.02 1 359 34 34 SER HA H 4.861 0.02 1 360 34 34 SER HB2 H 4.032 0.02 2 361 34 34 SER HB3 H 3.837 0.02 2 362 34 34 SER CA C 55.656 0.3 1 363 34 34 SER CB C 62.685 0.3 1 364 34 34 SER N N 118.412 0.2 1 365 35 35 ASP H H 9.474 0.02 1 366 35 35 ASP HA H 4.522 0.02 1 367 35 35 ASP HB2 H 2.828 0.02 2 368 35 35 ASP HB3 H 2.732 0.02 2 369 35 35 ASP C C 178.445 0.3 1 370 35 35 ASP CA C 57.758 0.3 1 371 35 35 ASP CB C 39.117 0.3 1 372 35 35 ASP N N 132.577 0.2 1 373 36 36 SER H H 8.479 0.02 1 374 36 36 SER HA H 4.269 0.02 1 375 36 36 SER HB2 H 3.886 0.02 2 376 36 36 SER HB3 H 3.843 0.02 2 377 36 36 SER C C 177.591 0.3 1 378 36 36 SER CA C 61.410 0.3 1 379 36 36 SER CB C 62.071 0.3 1 380 36 36 SER N N 117.257 0.2 1 381 37 37 THR H H 7.760 0.02 1 382 37 37 THR HA H 3.930 0.02 1 383 37 37 THR HB H 4.061 0.02 1 384 37 37 THR HG2 H 0.950 0.02 1 385 37 37 THR C C 176.492 0.3 1 386 37 37 THR CA C 67.213 0.3 1 387 37 37 THR CB C 68.042 0.3 1 388 37 37 THR CG2 C 21.614 0.3 1 389 37 37 THR N N 121.630 0.2 1 390 38 38 PHE H H 8.501 0.02 1 391 38 38 PHE HA H 4.670 0.02 1 392 38 38 PHE HB2 H 3.822 0.02 2 393 38 38 PHE HB3 H 2.938 0.02 2 394 38 38 PHE HD1 H 7.155 0.02 1 395 38 38 PHE HD2 H 7.155 0.02 1 396 38 38 PHE HE1 H 7.193 0.02 1 397 38 38 PHE HE2 H 7.193 0.02 1 398 38 38 PHE HZ H 7.029 0.02 1 399 38 38 PHE C C 176.883 0.3 1 400 38 38 PHE CA C 60.202 0.3 1 401 38 38 PHE CB C 38.618 0.3 1 402 38 38 PHE CD1 C 131.878 0.3 1 403 38 38 PHE CE1 C 131.878 0.3 1 404 38 38 PHE CZ C 129.346 0.3 1 405 38 38 PHE N N 122.970 0.2 1 406 39 39 LYS H H 8.253 0.02 1 407 39 39 LYS HA H 3.781 0.02 1 408 39 39 LYS HB2 H 1.914 0.02 1 409 39 39 LYS HB3 H 1.914 0.02 1 410 39 39 LYS HG2 H 1.452 0.02 2 411 39 39 LYS HG3 H 1.396 0.02 2 412 39 39 LYS HD2 H 1.911 0.02 1 413 39 39 LYS HD3 H 1.911 0.02 1 414 39 39 LYS HE2 H 2.967 0.02 1 415 39 39 LYS HE3 H 2.967 0.02 1 416 39 39 LYS C C 178.654 0.3 1 417 39 39 LYS CA C 59.825 0.3 1 418 39 39 LYS CB C 31.960 0.3 1 419 39 39 LYS CG C 25.240 0.3 1 420 39 39 LYS CD C 31.445 0.3 1 421 39 39 LYS CE C 42.368 0.3 1 422 39 39 LYS N N 121.095 0.2 1 423 40 40 LYS H H 7.331 0.02 1 424 40 40 LYS HA H 4.106 0.02 1 425 40 40 LYS HB2 H 2.014 0.02 1 426 40 40 LYS HB3 H 1.968 0.02 1 427 40 40 LYS HG2 H 1.530 0.02 1 428 40 40 LYS HG3 H 1.530 0.02 1 429 40 40 LYS HD2 H 1.663 0.02 1 430 40 40 LYS HD3 H 1.663 0.02 1 431 40 40 LYS HE2 H 3.091 0.02 1 432 40 40 LYS HE3 H 3.091 0.02 1 433 40 40 LYS C C 179.253 0.3 1 434 40 40 LYS CA C 59.329 0.3 1 435 40 40 LYS CB C 32.060 0.3 1 436 40 40 LYS CG C 25.437 0.3 1 437 40 40 LYS CD C 29.260 0.3 1 438 40 40 LYS N N 118.082 0.2 1 439 41 41 CYS H H 8.259 0.02 1 440 41 41 CYS HA H 4.598 0.02 1 441 41 41 CYS HB2 H 3.954 0.02 1 442 41 41 CYS HB3 H 3.247 0.02 1 443 41 41 CYS C C 175.867 0.3 1 444 41 41 CYS CA C 58.131 0.3 1 445 41 41 CYS CB C 37.021 0.3 1 446 41 41 CYS N N 120.227 0.2 1 447 42 42 GLN H H 8.144 0.02 1 448 42 42 GLN HA H 3.721 0.02 1 449 42 42 GLN HB2 H 1.989 0.02 1 450 42 42 GLN HB3 H 1.646 0.02 1 451 42 42 GLN HG2 H 1.649 0.02 1 452 42 42 GLN HG3 H 1.649 0.02 1 453 42 42 GLN HE21 H 6.616 0.02 2 454 42 42 GLN HE22 H 6.170 0.02 2 455 42 42 GLN C C 179.426 0.3 1 456 42 42 GLN CA C 59.816 0.3 1 457 42 42 GLN CB C 29.051 0.3 1 458 42 42 GLN CG C 35.268 0.3 1 459 42 42 GLN N N 117.500 0.2 1 460 42 42 GLN NE2 N 111.696 0.2 1 461 43 43 ASP H H 7.642 0.02 1 462 43 43 ASP HA H 4.341 0.02 1 463 43 43 ASP HB2 H 2.795 0.02 1 464 43 43 ASP HB3 H 2.675 0.02 1 465 43 43 ASP C C 177.973 0.3 1 466 43 43 ASP CA C 56.762 0.3 1 467 43 43 ASP CB C 40.263 0.3 1 468 43 43 ASP N N 117.813 0.2 1 469 44 44 LEU H H 7.899 0.02 1 470 44 44 LEU HA H 4.199 0.02 1 471 44 44 LEU HB2 H 2.052 0.02 1 472 44 44 LEU HB3 H 1.771 0.02 1 473 44 44 LEU HG H 1.853 0.02 1 474 44 44 LEU HD1 H 0.872 0.02 1 475 44 44 LEU HD2 H 0.840 0.02 1 476 44 44 LEU C C 178.592 0.3 1 477 44 44 LEU CA C 56.796 0.3 1 478 44 44 LEU CB C 42.400 0.3 1 479 44 44 LEU CG C 26.530 0.3 1 480 44 44 LEU CD1 C 24.721 0.3 1 481 44 44 LEU CD2 C 24.345 0.3 1 482 44 44 LEU N N 121.251 0.2 1 483 45 45 LEU H H 7.417 0.02 1 484 45 45 LEU HA H 4.248 0.02 1 485 45 45 LEU HB2 H 1.695 0.02 1 486 45 45 LEU HB3 H 1.538 0.02 1 487 45 45 LEU HG H 1.929 0.02 1 488 45 45 LEU HD1 H 0.999 0.02 1 489 45 45 LEU HD2 H 0.702 0.02 1 490 45 45 LEU C C 176.736 0.3 1 491 45 45 LEU CA C 54.878 0.3 1 492 45 45 LEU CB C 41.748 0.3 1 493 45 45 LEU CG C 25.437 0.3 1 494 45 45 LEU CD1 C 25.933 0.3 1 495 45 45 LEU CD2 C 21.614 0.3 1 496 45 45 LEU N N 117.813 0.2 1 497 46 46 HIS H H 7.481 0.02 1 498 46 46 HIS HA H 4.328 0.02 1 499 46 46 HIS HB2 H 3.265 0.02 2 500 46 46 HIS HB3 H 3.182 0.02 2 501 46 46 HIS HD2 H 7.261 0.02 1 502 46 46 HIS HE1 H 8.525 0.02 1 503 46 46 HIS CA C 57.114 0.3 1 504 46 46 HIS CB C 29.491 0.3 1 505 46 46 HIS CD2 C 119.538 0.3 1 506 46 46 HIS CE1 C 135.684 0.3 1 507 46 46 HIS N N 121.988 0.2 1 stop_ save_