data_16468 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High-resolution solution structure of the ASIC1a blocker PcTX1 ; _BMRB_accession_number 16468 _BMRB_flat_file_name bmr16468.str _Entry_type original _Submission_date 2009-08-25 _Accession_date 2009-08-25 _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 King Glenn F. . 2 Mobli Mehdi . . 3 Saez Natalie J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 161 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-resolution solution structure of the ASIC1a blocker PcTx1' _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 Saez Natalie J. . 2 Mobli Mehdi . . 3 Rash Lachlan D. . 4 King Glenn F. . stop_ _Journal_abbreviation 'To be Published' _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 'Recombinant production and solution structure of PcTx1, the specific peptide inhibitor of ASIC1a proton-gated cation channels' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12824480 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Escoubas Pierre . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full . _Journal_volume 12 _Journal_issue 7 _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 1332 _Page_last 1343 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PcTx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PcTx1 $PcTx1 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_PcTx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PcTx1 _Molecular_mass 4792.611 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'ASIC1a blocker' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; SEDCIPKWKGCVNRHGDCCE GLECWKRRRSFEVCVPKTPK T ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 ASP 4 CYS 5 ILE 6 PRO 7 LYS 8 TRP 9 LYS 10 GLY 11 CYS 12 VAL 13 ASN 14 ARG 15 HIS 16 GLY 17 ASP 18 CYS 19 CYS 20 GLU 21 GLY 22 LEU 23 GLU 24 CYS 25 TRP 26 LYS 27 ARG 28 ARG 29 ARG 30 SER 31 PHE 32 GLU 33 VAL 34 CYS 35 VAL 36 PRO 37 LYS 38 THR 39 PRO 40 LYS 41 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 BMRB 26504 TRTX-Pc1a 97.56 40 100.00 100.00 1.37e-19 PDB 1LMM "Solution Structure Of Psmalmotoxin 1, The First Characterized Specific Blocker Of Asic1a Na+ Channel" 97.56 40 100.00 100.00 1.37e-19 PDB 2KNI "High-resolution Solution Structure Of The Asic1a Blocker Pctx1" 100.00 41 100.00 100.00 2.91e-20 PDB 3S3X "Structure Of Chicken Acid-Sensing Ion Channel 1 At 3.0 A Resolution In Complex With Psalmotoxin" 90.24 37 100.00 100.00 1.38e-17 PDB 4FZ0 "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At Low Ph" 97.56 40 100.00 100.00 1.37e-19 PDB 4FZ1 "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At High Ph" 97.56 40 100.00 100.00 1.37e-19 SP P60514 "RecName: Full=Pi-theraphotoxin-Pc1a; Short=Pi-TRTX-Pc1a; AltName: Full=PcTx1; AltName: Full=Psalmotoxin-1" 97.56 40 100.00 100.00 1.37e-19 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 $PcTx1 'Trinidad chevron tarantula' 179874 Eukaryota Metazoa Psalmopoeus cambridgei 'Peptide toxin from the venom of the Trinidad chevron tarantula Psalmopoeus cambridgei' 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 $PcTx1 'recombinant technology' . Escherichia coli BL21 pLICC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM protein sample dissolved in 10 mM sodium phosphate buffer, pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PcTx1 0.3 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate buffer, pH 6.0' 10 mM 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.3 mM protein sample dissolved in 10 mM sodium phosphate buffer, pH 6.0.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PcTx1 0.3 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate buffer, pH 6.0' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement 'structure solution' 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_Rowland_NMR_Toolkit _Saveframe_category software _Name 'Rowland NMR Toolkit' _Version . loop_ _Vendor _Address _Electronic_address 'Hoch, Stern et al.' . . 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 . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_4D_HC(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 'ionic strength' 10 . mM pH 6.0 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 1H-15N NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '4D HC(CO)NH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PcTx1 _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 4.136 0.030 1 2 1 1 SER HB2 H 3.950 0.030 1 3 1 1 SER HB3 H 3.950 0.030 1 4 1 1 SER C C 171.552 0.300 1 5 1 1 SER CA C 57.064 0.300 1 6 1 1 SER CB C 62.503 0.300 1 7 2 2 GLU H H 8.796 0.030 1 8 2 2 GLU HA H 4.404 0.030 1 9 2 2 GLU HB2 H 2.092 0.030 2 10 2 2 GLU HB3 H 1.938 0.030 2 11 2 2 GLU HG2 H 2.334 0.030 1 12 2 2 GLU HG3 H 2.334 0.030 1 13 2 2 GLU C C 176.616 0.300 1 14 2 2 GLU CA C 55.898 0.300 1 15 2 2 GLU CB C 29.557 0.300 1 16 2 2 GLU CG C 34.407 0.300 1 17 2 2 GLU N N 120.844 0.300 1 18 3 3 ASP H H 8.536 0.030 1 19 3 3 ASP HA H 4.654 0.030 1 20 3 3 ASP HB2 H 2.753 0.030 2 21 3 3 ASP HB3 H 2.591 0.030 2 22 3 3 ASP C C 176.244 0.300 1 23 3 3 ASP CA C 53.572 0.300 1 24 3 3 ASP CB C 40.261 0.300 1 25 3 3 ASP N N 122.193 0.300 1 26 4 4 CYS H H 8.069 0.030 1 27 4 4 CYS HA H 4.815 0.030 1 28 4 4 CYS HB2 H 3.169 0.030 2 29 4 4 CYS HB3 H 2.971 0.030 2 30 4 4 CYS C C 173.994 0.300 1 31 4 4 CYS CA C 54.151 0.300 1 32 4 4 CYS CB C 42.624 0.300 1 33 4 4 CYS N N 117.059 0.300 1 34 5 5 ILE H H 8.975 0.030 1 35 5 5 ILE HA H 4.252 0.030 1 36 5 5 ILE HB H 1.775 0.030 1 37 5 5 ILE HD1 H 0.881 0.030 1 38 5 5 ILE HG12 H 0.859 0.030 1 39 5 5 ILE HG13 H 1.558 0.030 1 40 5 5 ILE HG2 H 0.978 0.030 1 41 5 5 ILE C C 173.380 0.300 1 42 5 5 ILE CA C 56.650 0.300 1 43 5 5 ILE CB C 37.150 0.300 1 44 5 5 ILE CD1 C 11.650 0.300 1 45 5 5 ILE CG1 C 24.150 0.300 1 46 5 5 ILE CG2 C 16.650 0.300 1 47 5 5 ILE N N 124.218 0.300 1 48 6 6 PRO HA H 4.282 0.030 1 49 6 6 PRO HB2 H 2.155 0.030 2 50 6 6 PRO HB3 H 2.031 0.030 2 51 6 6 PRO HD2 H 3.591 0.030 1 52 6 6 PRO HD3 H 4.081 0.030 1 53 6 6 PRO HG2 H 1.754 0.030 1 54 6 6 PRO HG3 H 2.019 0.030 1 55 6 6 PRO C C 175.395 0.300 1 56 6 6 PRO CA C 61.470 0.300 1 57 6 6 PRO CB C 33.332 0.300 1 58 6 6 PRO CD C 50.338 0.300 1 59 6 6 PRO CG C 26.886 0.300 1 60 7 7 LYS H H 7.659 0.030 1 61 7 7 LYS HA H 3.784 0.030 1 62 7 7 LYS HB2 H 1.234 0.030 2 63 7 7 LYS HB3 H 1.180 0.030 2 64 7 7 LYS HD2 H 1.300 0.030 2 65 7 7 LYS HD3 H 1.251 0.030 2 66 7 7 LYS HE2 H 2.556 0.030 1 67 7 7 LYS HE3 H 2.556 0.030 1 68 7 7 LYS HG2 H 0.639 0.030 2 69 7 7 LYS HG3 H 0.208 0.030 2 70 7 7 LYS C C 176.778 0.300 1 71 7 7 LYS CA C 57.936 0.300 1 72 7 7 LYS CB C 32.178 0.300 1 73 7 7 LYS CD C 29.243 0.300 1 74 7 7 LYS CE C 40.920 0.300 1 75 7 7 LYS CG C 22.783 0.300 1 76 7 7 LYS N N 115.782 0.300 1 77 8 8 TRP H H 9.359 0.030 1 78 8 8 TRP HA H 4.318 0.030 1 79 8 8 TRP HB2 H 3.707 0.030 2 80 8 8 TRP HB3 H 3.555 0.030 2 81 8 8 TRP HD1 H 7.104 0.030 1 82 8 8 TRP HE1 H 10.280 0.030 1 83 8 8 TRP HZ2 H 7.486 0.030 1 84 8 8 TRP C C 176.245 0.300 1 85 8 8 TRP CA C 57.952 0.300 1 86 8 8 TRP CB C 27.483 0.300 1 87 8 8 TRP N N 115.220 0.300 1 88 8 8 TRP NE1 N 127.615 0.300 1 89 9 9 LYS H H 7.817 0.030 1 90 9 9 LYS HA H 4.706 0.030 1 91 9 9 LYS HB2 H 2.009 0.030 2 92 9 9 LYS HB3 H 1.885 0.030 2 93 9 9 LYS HD2 H 1.726 0.030 2 94 9 9 LYS HD3 H 1.641 0.030 2 95 9 9 LYS HE2 H 2.990 0.030 2 96 9 9 LYS HE3 H 2.941 0.030 2 97 9 9 LYS HG2 H 1.505 0.030 1 98 9 9 LYS HG3 H 1.402 0.030 1 99 9 9 LYS C C 177.275 0.300 1 100 9 9 LYS CA C 54.419 0.300 1 101 9 9 LYS CB C 32.470 0.300 1 102 9 9 LYS CD C 28.078 0.300 1 103 9 9 LYS CE C 42.122 0.300 1 104 9 9 LYS CG C 25.296 0.300 1 105 9 9 LYS N N 119.157 0.300 1 106 10 10 GLY H H 8.551 0.030 1 107 10 10 GLY HA2 H 4.659 0.030 2 108 10 10 GLY HA3 H 3.945 0.030 2 109 10 10 GLY C C 174.556 0.300 1 110 10 10 GLY CA C 45.937 0.300 1 111 10 10 GLY N N 105.096 0.300 1 112 11 11 CYS H H 8.304 0.030 1 113 11 11 CYS HA H 4.897 0.030 1 114 11 11 CYS HB2 H 3.427 0.030 1 115 11 11 CYS HB3 H 3.159 0.030 1 116 11 11 CYS C C 175.490 0.300 1 117 11 11 CYS CA C 55.016 0.300 1 118 11 11 CYS CB C 43.898 0.300 1 119 11 11 CYS N N 115.782 0.300 1 120 12 12 VAL H H 7.921 0.030 1 121 12 12 VAL HA H 3.759 0.030 1 122 12 12 VAL HB H 1.953 0.030 1 123 12 12 VAL HG1 H 1.130 0.030 1 124 12 12 VAL HG2 H 0.911 0.030 1 125 12 12 VAL CA C 61.650 0.300 1 126 12 12 VAL CB C 28.150 0.300 1 127 12 12 VAL CG1 C 19.150 0.300 1 128 12 12 VAL CG2 C 17.650 0.300 1 129 12 12 VAL N N 124.781 0.300 1 130 13 13 ASN HA H 4.295 0.030 1 131 13 13 ASN HB2 H 3.049 0.030 2 132 13 13 ASN HB3 H 2.972 0.030 2 133 13 13 ASN HD21 H 7.627 0.030 2 134 13 13 ASN HD22 H 6.935 0.030 2 135 13 13 ASN C C 175.216 0.300 1 136 13 13 ASN CA C 55.305 0.300 1 137 13 13 ASN CB C 37.763 0.300 1 138 13 13 ASN ND2 N 113.052 0.300 1 139 14 14 ARG H H 7.965 0.030 1 140 14 14 ARG HA H 4.599 0.030 1 141 14 14 ARG HB2 H 0.949 0.030 1 142 14 14 ARG HB3 H 2.268 0.030 1 143 14 14 ARG HD2 H 3.045 0.030 1 144 14 14 ARG HD3 H 3.269 0.030 1 145 14 14 ARG HG2 H 1.644 0.030 2 146 14 14 ARG HG3 H 1.484 0.030 2 147 14 14 ARG C C 177.651 0.300 1 148 14 14 ARG CA C 54.732 0.300 1 149 14 14 ARG CB C 32.454 0.300 1 150 14 14 ARG CD C 43.608 0.300 1 151 14 14 ARG CG C 26.319 0.300 1 152 14 14 ARG N N 121.406 0.300 1 153 15 15 HIS H H 8.728 0.030 1 154 15 15 HIS HA H 4.598 0.030 1 155 15 15 HIS HB2 H 3.256 0.030 1 156 15 15 HIS HB3 H 3.256 0.030 1 157 15 15 HIS HD1 H 8.104 0.030 1 158 15 15 HIS HD2 H 7.423 0.030 1 159 15 15 HIS C C 176.902 0.300 1 160 15 15 HIS CA C 57.652 0.300 1 161 15 15 HIS CB C 28.183 0.300 1 162 15 15 HIS N N 115.864 0.300 1 163 15 15 HIS ND1 N 193.362 0.300 1 164 16 16 GLY H H 8.851 0.030 1 165 16 16 GLY HA2 H 4.461 0.030 2 166 16 16 GLY HA3 H 3.701 0.030 2 167 16 16 GLY C C 176.801 0.300 1 168 16 16 GLY CA C 44.940 0.300 1 169 16 16 GLY N N 106.221 0.300 1 170 17 17 ASP H H 7.426 0.030 1 171 17 17 ASP HA H 4.924 0.030 1 172 17 17 ASP HB2 H 2.671 0.030 1 173 17 17 ASP HB3 H 3.240 0.030 1 174 17 17 ASP C C 177.371 0.300 1 175 17 17 ASP CA C 53.965 0.300 1 176 17 17 ASP CB C 40.387 0.300 1 177 17 17 ASP N N 117.469 0.300 1 178 18 18 CYS H H 8.673 0.030 1 179 18 18 CYS HA H 5.031 0.030 1 180 18 18 CYS HB2 H 2.753 0.030 1 181 18 18 CYS HB3 H 2.945 0.030 1 182 18 18 CYS C C 176.995 0.300 1 183 18 18 CYS CA C 55.883 0.300 1 184 18 18 CYS CB C 38.904 0.300 1 185 18 18 CYS N N 119.157 0.300 1 186 19 19 CYS H H 9.112 0.030 1 187 19 19 CYS HA H 4.436 0.030 1 188 19 19 CYS HB2 H 2.485 0.030 1 189 19 19 CYS HB3 H 3.400 0.030 1 190 19 19 CYS CA C 54.438 0.300 1 191 19 19 CYS CB C 40.967 0.300 1 192 19 19 CYS N N 120.281 0.300 1 193 20 20 GLU H H 8.239 0.030 1 194 20 20 GLU HA H 4.060 0.030 1 195 20 20 GLU HB2 H 2.036 0.030 2 196 20 20 GLU HB3 H 1.911 0.030 2 197 20 20 GLU HG2 H 2.330 0.030 1 198 20 20 GLU HG3 H 2.330 0.030 1 199 20 20 GLU C C 177.651 0.300 1 200 20 20 GLU CA C 57.942 0.300 1 201 20 20 GLU CB C 28.637 0.300 1 202 20 20 GLU CG C 34.263 0.300 1 203 20 20 GLU N N 118.114 0.300 1 204 21 21 GLY H H 8.906 0.030 1 205 21 21 GLY HA2 H 3.650 0.030 1 206 21 21 GLY HA3 H 4.222 0.030 1 207 21 21 GLY C C 174.371 0.300 1 208 21 21 GLY CA C 44.474 0.300 1 209 21 21 GLY N N 111.845 0.300 1 210 22 22 LEU H H 7.803 0.030 1 211 22 22 LEU HA H 5.113 0.030 1 212 22 22 LEU HB2 H 2.076 0.030 1 213 22 22 LEU HB3 H 0.913 0.030 1 214 22 22 LEU HD1 H 0.637 0.030 1 215 22 22 LEU HD2 H 0.367 0.030 1 216 22 22 LEU HG H 1.238 0.030 1 217 22 22 LEU C C 176.425 0.300 1 218 22 22 LEU CA C 52.376 0.300 1 219 22 22 LEU CB C 44.101 0.300 1 220 22 22 LEU CD1 C 26.060 0.300 1 221 22 22 LEU CD2 C 21.931 0.300 1 222 22 22 LEU CG C 26.375 0.300 1 223 22 22 LEU N N 119.719 0.300 1 224 23 23 GLU H H 9.371 0.030 1 225 23 23 GLU HA H 4.654 0.030 1 226 23 23 GLU HB2 H 1.937 0.030 1 227 23 23 GLU HB3 H 1.803 0.030 1 228 23 23 GLU HG2 H 2.029 0.030 1 229 23 23 GLU HG3 H 2.077 0.030 1 230 23 23 GLU C C 174.365 0.300 1 231 23 23 GLU CA C 53.559 0.300 1 232 23 23 GLU CB C 32.755 0.300 1 233 23 23 GLU CG C 33.930 0.300 1 234 23 23 GLU N N 117.469 0.300 1 235 24 24 CYS H H 8.946 0.030 1 236 24 24 CYS HA H 4.760 0.030 1 237 24 24 CYS HB2 H 3.132 0.030 1 238 24 24 CYS HB3 H 2.751 0.030 1 239 24 24 CYS C C 174.552 0.300 1 240 24 24 CYS CA C 55.488 0.300 1 241 24 24 CYS CB C 40.211 0.300 1 242 24 24 CYS N N 122.613 0.300 1 243 25 25 TRP H H 9.412 0.030 1 244 25 25 TRP HA H 4.869 0.030 1 245 25 25 TRP HB2 H 2.996 0.030 1 246 25 25 TRP HB3 H 3.374 0.030 1 247 25 25 TRP HD1 H 7.102 0.030 1 248 25 25 TRP HE1 H 10.164 0.030 1 249 25 25 TRP HE3 H 7.574 0.030 1 250 25 25 TRP HZ2 H 7.486 0.030 1 251 25 25 TRP C C 175.397 0.300 1 252 25 25 TRP CA C 56.369 0.300 1 253 25 25 TRP CB C 33.146 0.300 1 254 25 25 TRP N N 133.780 0.300 1 255 25 25 TRP NE1 N 129.302 0.300 1 256 26 26 LYS H H 8.111 0.030 1 257 26 26 LYS HA H 4.111 0.030 1 258 26 26 LYS HB2 H 1.640 0.030 2 259 26 26 LYS HB3 H 1.451 0.030 2 260 26 26 LYS HD2 H 1.533 0.030 1 261 26 26 LYS HD3 H 1.533 0.030 1 262 26 26 LYS HE2 H 2.890 0.030 1 263 26 26 LYS HE3 H 2.890 0.030 1 264 26 26 LYS HG2 H 1.175 0.030 2 265 26 26 LYS HG3 H 1.101 0.030 2 266 26 26 LYS C C 175.588 0.300 1 267 26 26 LYS CA C 55.655 0.300 1 268 26 26 LYS CB C 32.472 0.300 1 269 26 26 LYS CD C 28.968 0.300 1 270 26 26 LYS CE C 41.530 0.300 1 271 26 26 LYS CG C 24.266 0.300 1 272 26 26 LYS N N 126.468 0.300 1 273 27 27 ARG H H 7.536 0.030 1 274 27 27 ARG HA H 3.958 0.030 1 275 27 27 ARG HB2 H 1.615 0.030 1 276 27 27 ARG HB3 H 1.615 0.030 1 277 27 27 ARG HD2 H 3.032 0.030 1 278 27 27 ARG HD3 H 3.032 0.030 1 279 27 27 ARG HE H 7.060 0.030 1 280 27 27 ARG HG2 H 1.479 0.030 2 281 27 27 ARG HG3 H 1.421 0.030 2 282 27 27 ARG C C 176.618 0.300 1 283 27 27 ARG CA C 55.616 0.300 1 284 27 27 ARG CB C 31.285 0.300 1 285 27 27 ARG CD C 43.284 0.300 1 286 27 27 ARG CG C 26.599 0.300 1 287 27 27 ARG N N 124.301 0.300 1 288 27 27 ARG NE N 84.353 0.300 1 289 28 28 ARG H H 8.372 0.030 1 290 28 28 ARG HA H 4.055 0.030 1 291 28 28 ARG HB2 H 1.858 0.030 2 292 28 28 ARG HB3 H 1.787 0.030 2 293 28 28 ARG HD2 H 3.162 0.030 1 294 28 28 ARG HD3 H 3.162 0.030 1 295 28 28 ARG HG2 H 1.633 0.030 2 296 28 28 ARG HG3 H 1.558 0.030 2 297 28 28 ARG C C 177.182 0.300 1 298 28 28 ARG CA C 56.797 0.300 1 299 28 28 ARG CB C 29.819 0.300 1 300 28 28 ARG CD C 43.010 0.300 1 301 28 28 ARG CG C 26.897 0.300 1 302 28 28 ARG N N 119.719 0.300 1 303 29 29 ARG H H 8.536 0.030 1 304 29 29 ARG HA H 4.094 0.030 1 305 29 29 ARG HB2 H 1.916 0.030 2 306 29 29 ARG HB3 H 1.805 0.030 2 307 29 29 ARG HD2 H 3.157 0.030 1 308 29 29 ARG HD3 H 3.157 0.030 1 309 29 29 ARG HE H 7.196 0.030 1 310 29 29 ARG HG2 H 1.567 0.030 1 311 29 29 ARG HG3 H 1.567 0.030 1 312 29 29 ARG C C 176.808 0.300 1 313 29 29 ARG CA C 56.781 0.300 1 314 29 29 ARG CB C 29.243 0.300 1 315 29 29 ARG CD C 42.989 0.300 1 316 29 29 ARG CG C 27.186 0.300 1 317 29 29 ARG N N 118.032 0.300 1 318 29 29 ARG NE N 83.792 0.300 1 319 30 30 SER H H 7.988 0.030 1 320 30 30 SER HA H 4.354 0.030 1 321 30 30 SER HB2 H 3.765 0.030 2 322 30 30 SER HB3 H 3.623 0.030 2 323 30 30 SER C C 174.370 0.300 1 324 30 30 SER CA C 57.666 0.300 1 325 30 30 SER CB C 63.221 0.300 1 326 30 30 SER N N 112.970 0.300 1 327 31 31 PHE H H 7.866 0.030 1 328 31 31 PHE HA H 4.755 0.030 1 329 31 31 PHE HB2 H 3.143 0.030 2 330 31 31 PHE HB3 H 3.028 0.030 2 331 31 31 PHE HD1 H 7.269 0.030 1 332 31 31 PHE HD2 H 7.269 0.030 1 333 31 31 PHE HE1 H 7.483 0.030 1 334 31 31 PHE HE2 H 7.483 0.030 1 335 31 31 PHE HZ H 7.582 0.030 1 336 31 31 PHE CA C 56.511 0.300 1 337 31 31 PHE CB C 40.107 0.300 1 338 31 31 PHE N N 118.594 0.300 1 339 32 32 GLU H H 9.473 0.030 1 340 32 32 GLU HA H 4.702 0.030 1 341 32 32 GLU HB2 H 1.886 0.030 2 342 32 32 GLU HB3 H 1.778 0.030 2 343 32 32 GLU HG2 H 2.348 0.030 2 344 32 32 GLU HG3 H 2.117 0.030 2 345 32 32 GLU C C 177.464 0.300 1 346 32 32 GLU CA C 55.782 0.300 1 347 32 32 GLU CB C 29.677 0.300 1 348 32 32 GLU CG C 35.675 0.300 1 349 32 32 GLU N N 123.176 0.300 1 350 33 33 VAL H H 8.345 0.030 1 351 33 33 VAL HA H 5.033 0.030 1 352 33 33 VAL HB H 1.778 0.030 1 353 33 33 VAL HG1 H 0.824 0.030 1 354 33 33 VAL HG2 H 0.913 0.030 1 355 33 33 VAL C C 176.247 0.300 1 356 33 33 VAL CA C 59.121 0.300 1 357 33 33 VAL CB C 37.147 0.300 1 358 33 33 VAL CG1 C 18.681 0.300 1 359 33 33 VAL CG2 C 21.919 0.300 1 360 33 33 VAL N N 116.345 0.300 1 361 34 34 CYS H H 8.236 0.030 1 362 34 34 CYS HA H 5.133 0.030 1 363 34 34 CYS HB2 H 2.954 0.030 1 364 34 34 CYS HB3 H 2.535 0.030 1 365 34 34 CYS C C 175.771 0.300 1 366 34 34 CYS CA C 54.578 0.300 1 367 34 34 CYS CB C 39.496 0.300 1 368 34 34 CYS N N 120.281 0.300 1 369 35 35 VAL H H 9.563 0.030 1 370 35 35 VAL HA H 4.512 0.030 1 371 35 35 VAL HB H 2.116 0.030 1 372 35 35 VAL HG1 H 0.966 0.030 1 373 35 35 VAL HG2 H 0.748 0.030 1 374 35 35 VAL C C 174.004 0.300 1 375 35 35 VAL CA C 54.650 0.300 1 376 35 35 VAL CG1 C 19.650 0.300 1 377 35 35 VAL CG2 C 16.650 0.300 1 378 35 35 VAL N N 119.719 0.300 1 379 36 36 PRO HA H 4.354 0.030 1 380 36 36 PRO HB2 H 2.211 0.030 2 381 36 36 PRO HB3 H 1.769 0.030 2 382 36 36 PRO HD2 H 3.462 0.030 2 383 36 36 PRO HD3 H 2.785 0.030 2 384 36 36 PRO HG2 H 2.088 0.030 2 385 36 36 PRO HG3 H 1.558 0.030 2 386 36 36 PRO C C 177.509 0.300 1 387 36 36 PRO CA C 63.615 0.300 1 388 36 36 PRO CB C 31.821 0.300 1 389 36 36 PRO CD C 50.216 0.300 1 390 36 36 PRO CG C 27.647 0.300 1 391 37 37 LYS H H 8.015 0.030 1 392 37 37 LYS HA H 4.100 0.030 1 393 37 37 LYS HB2 H 1.421 0.030 1 394 37 37 LYS HB3 H 1.644 0.030 1 395 37 37 LYS HD2 H 1.518 0.030 1 396 37 37 LYS HD3 H 1.518 0.030 1 397 37 37 LYS HE2 H 2.862 0.030 1 398 37 37 LYS HE3 H 2.862 0.030 1 399 37 37 LYS HG2 H 1.151 0.030 1 400 37 37 LYS HG3 H 1.243 0.030 1 401 37 37 LYS C C 177.184 0.300 1 402 37 37 LYS CA C 56.765 0.300 1 403 37 37 LYS CB C 33.043 0.300 1 404 37 37 LYS CD C 29.224 0.300 1 405 37 37 LYS CE C 41.106 0.300 1 406 37 37 LYS CG C 25.133 0.300 1 407 37 37 LYS N N 123.094 0.300 1 408 38 38 THR H H 8.249 0.030 1 409 38 38 THR HA H 4.472 0.030 1 410 38 38 THR HB H 4.144 0.030 1 411 38 38 THR HG2 H 1.182 0.030 1 412 38 38 THR CA C 56.650 0.300 1 413 38 38 THR CB C 66.649 0.300 1 414 38 38 THR CG2 C 18.150 0.300 1 415 38 38 THR N N 118.114 0.300 1 416 39 39 PRO HA H 4.380 0.030 1 417 39 39 PRO HB2 H 2.266 0.030 2 418 39 39 PRO HB3 H 1.889 0.030 2 419 39 39 PRO HD2 H 3.784 0.030 2 420 39 39 PRO HD3 H 3.648 0.030 2 421 39 39 PRO HG2 H 1.994 0.030 2 422 39 39 PRO HG3 H 1.902 0.030 2 423 39 39 PRO C C 177.420 0.300 1 424 39 39 PRO CA C 63.237 0.300 1 425 39 39 PRO CB C 32.168 0.300 1 426 39 39 PRO CD C 51.378 0.300 1 427 39 39 PRO CG C 26.889 0.300 1 428 40 40 LYS H H 8.384 0.030 1 429 40 40 LYS HA H 4.326 0.030 1 430 40 40 LYS HB2 H 1.860 0.030 2 431 40 40 LYS HB3 H 1.750 0.030 2 432 40 40 LYS HD2 H 1.642 0.030 1 433 40 40 LYS HD3 H 1.642 0.030 1 434 40 40 LYS HE2 H 2.944 0.030 1 435 40 40 LYS HE3 H 2.944 0.030 1 436 40 40 LYS HG2 H 1.440 0.030 2 437 40 40 LYS HG3 H 1.405 0.030 2 438 40 40 LYS C C 176.904 0.300 1 439 40 40 LYS CA C 56.161 0.300 1 440 40 40 LYS CB C 32.688 0.300 1 441 40 40 LYS CD C 28.651 0.300 1 442 40 40 LYS CE C 41.798 0.300 1 443 40 40 LYS CG C 24.249 0.300 1 444 40 40 LYS N N 121.406 0.300 1 445 41 41 THR H H 7.798 0.030 1 446 41 41 THR HA H 4.143 0.030 1 447 41 41 THR HB H 4.202 0.030 1 448 41 41 THR HG2 H 1.150 0.030 1 449 41 41 THR CA C 60.150 0.300 1 450 41 41 THR CB C 67.649 0.300 1 451 41 41 THR CG2 C 19.150 0.300 1 452 41 41 THR N N 120.281 0.300 1 stop_ save_