data_19460 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ShK-like immunomodulatory peptide from Ancylostoma caninum (hookworm) ; _BMRB_accession_number 19460 _BMRB_flat_file_name bmr19460.str _Entry_type original _Submission_date 2013-08-28 _Accession_date 2013-08-28 _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 Chhabra Sandeep . . 2 Swarbrick James D. . 3 Mohanty Biswaranjan . . 4 Chang 'Shih Chieh' . . 5 Chandy George K. . 6 Pennington Michael W. . 7 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 275 "13C chemical shifts" 196 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-30 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19450 'ShK-like immunomodulatory peptide from Brugia malayi' stop_ _Original_release_date 2014-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Kv1.3 channel-blocking immunomodulatory peptides from parasitic worms: implications for autoimmune diseases' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24891519 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 chhabra sandeep . . 2 Chang 'Shih Chieh' . . 3 Nguyen Hai M. . 4 Huq Redwan . . 5 Tanner Mark R. . 6 Londono Luz M. . 7 Estrada Rosendo . . 8 Dhawan Vikas . . 9 Chauhan Satendra . . 10 Upadhyay Sanjeev K. . 11 Figueros Mariel . . 12 Mohanty Biswaranjan . . 13 Swarbrick James D. . 14 Wulff Heike . . 15 Iadonato Shawn P. . 16 Gutman George A. . 17 Beeton Christine . . 18 Pennington Michael W. . 19 Norton Raymond S. . 20 Chandy George K. . stop_ _Journal_abbreviation 'Faseb J.' _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_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ShK-like immunomodulatory peptide from Ancylostoma caninum' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ShK-like immunomodulatory peptide' $ShK-like_peptide_Ac 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_ShK-like_peptide_Ac _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ShK-like_peptide_Ac _Molecular_mass 5858.490 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; NDIRTAADMEHCADEKNFDC RRSLRNGDCDNDDKLLEMGY YCPVTCGFCEP ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ASP 3 ILE 4 ARG 5 THR 6 ALA 7 ALA 8 ASP 9 MET 10 GLU 11 HIS 12 CYS 13 ALA 14 ASP 15 GLU 16 LYS 17 ASN 18 PHE 19 ASP 20 CYS 21 ARG 22 ARG 23 SER 24 LEU 25 ARG 26 ASN 27 GLY 28 ASP 29 CYS 30 ASP 31 ASN 32 ASP 33 ASP 34 LYS 35 LEU 36 LEU 37 GLU 38 MET 39 GLY 40 TYR 41 TYR 42 CYS 43 PRO 44 VAL 45 THR 46 CYS 47 GLY 48 PHE 49 CYS 50 GLU 51 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 2MD0 "Solution Structure Of Shk-like Immunomodulatory Peptide From Ancylostoma Caninum (hookworm)" 100.00 51 100.00 100.00 1.66e-28 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 $ShK-like_peptide_Ac 'dog hookworm' 29170 Eukaryota Metazoa Ancylostoma caninum hookworm 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 $ShK-like_peptide_Ac 'recombinant technology' . Escherichia coli DE3 pET32a 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 $ShK-like_peptide_Ac 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task '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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CcpNmr _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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 pH 5.4 . 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 dioxane C 13 'methylene protons' ppm 3.75 internal indirect . . . 0.251449530 dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.000000000 dioxane N 15 'methylene protons' ppm 3.75 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 '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(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 'ShK-like immunomodulatory peptide' _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 ASN HD21 H 7.699 0.000 . 2 1 1 ASN HD22 H 7.709 0.000 . 3 1 1 ASN C C 171.518 0.000 . 4 1 1 ASN ND2 N 112.177 0.016 . 5 2 2 ASP H H 8.735 0.000 . 6 2 2 ASP HA H 4.685 0.000 . 7 2 2 ASP HB2 H 2.574 0.003 . 8 2 2 ASP HB3 H 2.721 0.009 . 9 2 2 ASP C C 175.735 0.000 . 10 2 2 ASP CA C 53.965 0.046 . 11 2 2 ASP CB C 41.031 0.018 . 12 2 2 ASP N N 121.839 0.000 . 13 3 3 ILE H H 8.204 0.000 . 14 3 3 ILE HA H 4.109 0.003 . 15 3 3 ILE HB H 1.849 0.001 . 16 3 3 ILE HG12 H 1.410 0.000 . 17 3 3 ILE HG13 H 1.158 0.000 . 18 3 3 ILE HG2 H 0.850 0.000 . 19 3 3 ILE HD1 H 0.818 0.002 . 20 3 3 ILE C C 176.131 0.000 . 21 3 3 ILE CA C 60.961 0.015 . 22 3 3 ILE CB C 38.238 0.027 . 23 3 3 ILE CG1 C 26.982 0.066 . 24 3 3 ILE CG2 C 17.282 0.064 . 25 3 3 ILE CD1 C 12.817 0.089 . 26 3 3 ILE N N 121.374 0.000 . 27 4 4 ARG H H 8.378 0.000 . 28 4 4 ARG HA H 4.361 0.001 . 29 4 4 ARG HB2 H 1.736 0.002 . 30 4 4 ARG HB3 H 1.776 0.002 . 31 4 4 ARG HG2 H 1.547 0.002 . 32 4 4 ARG HG3 H 1.593 0.015 . 33 4 4 ARG HD2 H 3.127 0.001 . 34 4 4 ARG HD3 H 3.127 0.001 . 35 4 4 ARG HE H 7.337 0.000 . 36 4 4 ARG C C 176.279 0.000 . 37 4 4 ARG CA C 55.740 0.019 . 38 4 4 ARG CB C 30.577 0.127 . 39 4 4 ARG CG C 26.793 0.128 . 40 4 4 ARG CD C 43.120 0.083 . 41 4 4 ARG N N 124.665 0.000 . 42 4 4 ARG NE N 88.8 0.000 . 43 5 5 THR H H 8.200 0.000 . 44 5 5 THR HA H 4.340 0.001 . 45 5 5 THR HB H 4.233 0.000 . 46 5 5 THR HG2 H 1.167 0.001 . 47 5 5 THR C C 174.362 0.000 . 48 5 5 THR CA C 61.127 0.025 . 49 5 5 THR CB C 69.840 0.022 . 50 5 5 THR CG2 C 21.314 0.024 . 51 5 5 THR N N 114.675 0.000 . 52 6 6 ALA H H 8.308 0.000 . 53 6 6 ALA HA H 4.249 0.001 . 54 6 6 ALA HB H 1.374 0.000 . 55 6 6 ALA C C 177.708 0.000 . 56 6 6 ALA CA C 52.596 0.011 . 57 6 6 ALA CB C 18.902 0.004 . 58 6 6 ALA N N 125.610 0.000 . 59 7 7 ALA H H 8.158 0.000 . 60 7 7 ALA HA H 4.214 0.000 . 61 7 7 ALA HB H 1.343 0.000 . 62 7 7 ALA C C 177.679 0.000 . 63 7 7 ALA CA C 52.554 0.011 . 64 7 7 ALA CB C 18.895 0.002 . 65 7 7 ALA N N 122.285 0.000 . 66 8 8 ASP H H 8.143 0.000 . 67 8 8 ASP HA H 4.565 0.002 . 68 8 8 ASP HB2 H 2.754 0.003 . 69 8 8 ASP HB3 H 2.694 0.002 . 70 8 8 ASP C C 176.337 0.000 . 71 8 8 ASP CA C 53.840 0.025 . 72 8 8 ASP CB C 40.532 0.019 . 73 8 8 ASP N N 118.260 0.000 . 74 9 9 MET H H 8.141 0.000 . 75 9 9 MET HA H 4.394 0.003 . 76 9 9 MET HB2 H 1.999 0.002 . 77 9 9 MET HB3 H 2.105 0.001 . 78 9 9 MET HG2 H 2.587 0.000 . 79 9 9 MET HG3 H 2.510 0.002 . 80 9 9 MET HE H 2.081 0.001 . 81 9 9 MET C C 176.396 0.000 . 82 9 9 MET CA C 55.336 0.104 . 83 9 9 MET CB C 32.471 0.083 . 84 9 9 MET CG C 31.806 0.033 . 85 9 9 MET CE C 16.841 0.072 . 86 9 9 MET N N 120.030 0.000 . 87 10 10 GLU H H 8.292 0.000 . 88 10 10 GLU HA H 4.154 0.003 . 89 10 10 GLU HB2 H 1.909 0.001 . 90 10 10 GLU HB3 H 1.909 0.001 . 91 10 10 GLU HG2 H 2.156 0.003 . 92 10 10 GLU HG3 H 2.245 0.003 . 93 10 10 GLU C C 176.190 0.000 . 94 10 10 GLU CA C 56.674 0.024 . 95 10 10 GLU CB C 29.607 0.016 . 96 10 10 GLU CG C 35.471 0.029 . 97 10 10 GLU N N 120.623 0.000 . 98 11 11 HIS H H 8.230 0.000 . 99 11 11 HIS HA H 4.674 0.000 . 100 11 11 HIS HB2 H 3.083 0.002 . 101 11 11 HIS HB3 H 3.254 0.005 . 102 11 11 HIS HD2 H 7.318 0.000 . 103 11 11 HIS HE1 H 8.574 0.000 . 104 11 11 HIS C C 173.434 0.000 . 105 11 11 HIS CA C 54.260 0.000 . 106 11 11 HIS CB C 28.816 0.056 . 107 11 11 HIS CD2 C 119.953 0.000 . 108 11 11 HIS CE1 C 135.680 0.000 . 109 11 11 HIS N N 117.798 0.000 . 110 12 12 CYS H H 8.568 0.000 . 111 12 12 CYS HA H 4.480 0.000 . 112 12 12 CYS HB2 H 2.957 0.001 . 113 12 12 CYS HB3 H 2.910 0.001 . 114 12 12 CYS C C 171.960 0.000 . 115 12 12 CYS CA C 55.284 0.000 . 116 12 12 CYS CB C 41.280 0.030 . 117 12 12 CYS N N 123.037 0.000 . 118 13 13 ALA H H 7.778 0.000 . 119 13 13 ALA HA H 4.423 0.000 . 120 13 13 ALA HB H 1.217 0.000 . 121 13 13 ALA C C 175.866 0.000 . 122 13 13 ALA CA C 51.636 0.026 . 123 13 13 ALA CB C 21.355 0.016 . 124 13 13 ALA N N 126.606 0.000 . 125 14 14 ASP H H 8.604 0.000 . 126 14 14 ASP HA H 4.923 0.000 . 127 14 14 ASP HB2 H 3.114 0.000 . 128 14 14 ASP HB3 H 2.509 0.000 . 129 14 14 ASP C C 177.310 0.000 . 130 14 14 ASP CA C 53.827 0.036 . 131 14 14 ASP CB C 40.869 0.049 . 132 14 14 ASP N N 121.969 0.000 . 133 15 15 GLU H H 9.520 0.001 . 134 15 15 GLU HA H 4.314 0.000 . 135 15 15 GLU HB2 H 2.286 0.000 . 136 15 15 GLU HB3 H 2.436 0.000 . 137 15 15 GLU HG2 H 2.425 0.000 . 138 15 15 GLU HG3 H 2.542 0.003 . 139 15 15 GLU C C 177.531 0.000 . 140 15 15 GLU CA C 56.341 0.000 . 141 15 15 GLU CB C 29.836 0.000 . 142 15 15 GLU CG C 36.109 0.000 . 143 15 15 GLU N N 125.948 0.090 . 144 16 16 LYS H H 8.591 0.000 . 145 16 16 LYS HA H 4.167 0.000 . 146 16 16 LYS HB2 H 1.873 0.000 . 147 16 16 LYS HB3 H 1.873 0.000 . 148 16 16 LYS HG2 H 1.535 0.000 . 149 16 16 LYS HG3 H 1.535 0.000 . 150 16 16 LYS HD2 H 1.740 0.000 . 151 16 16 LYS HD3 H 1.740 0.000 . 152 16 16 LYS C C 177.399 0.000 . 153 16 16 LYS CA C 58.312 0.000 . 154 16 16 LYS CB C 32.303 0.000 . 155 16 16 LYS CG C 24.506 0.000 . 156 16 16 LYS CD C 28.882 0.000 . 157 16 16 LYS N N 126.434 0.000 . 158 17 17 ASN H H 9.019 0.000 . 159 17 17 ASN HA H 4.742 0.000 . 160 17 17 ASN HB2 H 2.976 0.002 . 161 17 17 ASN HB3 H 2.976 0.002 . 162 17 17 ASN C C 173.861 0.000 . 163 17 17 ASN CA C 53.245 0.000 . 164 17 17 ASN CB C 37.964 0.000 . 165 17 17 ASN N N 115.939 0.000 . 166 17 17 ASN ND2 N 113.651 0.000 . 167 18 18 PHE H H 7.851 0.000 . 168 18 18 PHE HA H 4.249 0.000 . 169 18 18 PHE HB2 H 2.743 0.000 . 170 18 18 PHE HB3 H 3.179 0.000 . 171 18 18 PHE HD1 H 6.765 0.000 . 172 18 18 PHE HD2 H 6.765 0.000 . 173 18 18 PHE HE1 H 7.022 0.000 . 174 18 18 PHE HE2 H 7.022 0.000 . 175 18 18 PHE HZ H 6.937 0.000 . 176 18 18 PHE C C 174.716 0.000 . 177 18 18 PHE CA C 57.809 0.000 . 178 18 18 PHE CB C 41.528 0.000 . 179 18 18 PHE CD1 C 132.378 0.000 . 180 18 18 PHE CE1 C 131.011 0.000 . 181 18 18 PHE CZ C 128.823 0.000 . 182 18 18 PHE N N 122.971 0.000 . 183 19 19 ASP H H 8.001 0.001 . 184 19 19 ASP HA H 4.882 0.000 . 185 19 19 ASP HB2 H 2.300 0.000 . 186 19 19 ASP HB3 H 2.755 0.000 . 187 19 19 ASP C C 176.264 0.000 . 188 19 19 ASP CA C 51.600 0.000 . 189 19 19 ASP CB C 38.276 0.000 . 190 19 19 ASP N N 126.991 0.035 . 191 20 20 CYS H H 8.487 0.003 . 192 20 20 CYS HA H 4.764 0.000 . 193 20 20 CYS HB2 H 3.016 0.000 . 194 20 20 CYS HB3 H 2.917 0.000 . 195 20 20 CYS C C 176.853 0.000 . 196 20 20 CYS CA C 57.204 0.000 . 197 20 20 CYS CB C 38.893 0.024 . 198 20 20 CYS N N 125.111 0.059 . 199 21 21 ARG H H 8.632 0.001 . 200 21 21 ARG HA H 3.963 0.000 . 201 21 21 ARG HB2 H 1.971 0.000 . 202 21 21 ARG HB3 H 1.890 0.000 . 203 21 21 ARG HG2 H 1.824 0.001 . 204 21 21 ARG HG3 H 1.653 0.000 . 205 21 21 ARG HD2 H 3.225 0.000 . 206 21 21 ARG HD3 H 3.225 0.000 . 207 21 21 ARG HE H 7.176 0.000 . 208 21 21 ARG C C 178.814 0.000 . 209 21 21 ARG CA C 59.324 0.000 . 210 21 21 ARG CB C 28.789 0.033 . 211 21 21 ARG CG C 27.262 0.000 . 212 21 21 ARG CD C 43.164 0.000 . 213 21 21 ARG N N 121.691 0.008 . 214 21 21 ARG NE N 88.8 0.000 . 215 22 22 ARG H H 7.715 0.000 . 216 22 22 ARG HA H 3.854 0.000 . 217 22 22 ARG HB2 H 1.751 0.001 . 218 22 22 ARG HB3 H 1.751 0.001 . 219 22 22 ARG HG2 H 1.577 0.001 . 220 22 22 ARG HG3 H 1.462 0.000 . 221 22 22 ARG HD2 H 3.123 0.000 . 222 22 22 ARG HD3 H 3.123 0.000 . 223 22 22 ARG HE H 7.328 0.000 . 224 22 22 ARG C C 178.224 0.000 . 225 22 22 ARG CA C 58.746 0.000 . 226 22 22 ARG CB C 29.730 0.070 . 227 22 22 ARG CG C 26.485 0.088 . 228 22 22 ARG CD C 43.578 0.000 . 229 22 22 ARG N N 121.608 0.042 . 230 22 22 ARG NE N 88.3 0.000 . 231 23 23 SER H H 7.396 0.000 . 232 23 23 SER HA H 4.343 0.000 . 233 23 23 SER HB2 H 4.238 0.000 . 234 23 23 SER HB3 H 4.102 0.007 . 235 23 23 SER C C 176.057 0.000 . 236 23 23 SER CA C 63.704 0.000 . 237 23 23 SER CB C 63.778 0.000 . 238 23 23 SER N N 116.868 0.000 . 239 24 24 LEU H H 8.359 0.000 . 240 24 24 LEU HA H 4.217 0.004 . 241 24 24 LEU HB2 H 1.428 0.002 . 242 24 24 LEU HB3 H 1.997 0.000 . 243 24 24 LEU HG H 1.461 0.000 . 244 24 24 LEU HD1 H 0.913 0.000 . 245 24 24 LEU HD2 H 0.919 0.000 . 246 24 24 LEU C C 181.511 0.000 . 247 24 24 LEU CA C 57.641 0.000 . 248 24 24 LEU CB C 41.548 0.000 . 249 24 24 LEU CG C 26.641 0.040 . 250 24 24 LEU CD1 C 23.306 0.047 . 251 24 24 LEU CD2 C 26.035 0.000 . 252 24 24 LEU N N 122.517 0.000 . 253 25 25 ARG H H 8.055 0.004 . 254 25 25 ARG HA H 4.043 0.000 . 255 25 25 ARG HB2 H 1.939 0.001 . 256 25 25 ARG HB3 H 1.939 0.001 . 257 25 25 ARG HG2 H 1.695 0.001 . 258 25 25 ARG HG3 H 1.791 0.003 . 259 25 25 ARG HE H 7.298 0.000 . 260 25 25 ARG C C 177.458 0.000 . 261 25 25 ARG CA C 58.463 0.060 . 262 25 25 ARG CB C 29.743 0.017 . 263 25 25 ARG CG C 27.154 0.043 . 264 25 25 ARG N N 120.439 0.017 . 265 25 25 ARG NE N 88.6 0.000 . 266 26 26 ASN H H 8.145 0.000 . 267 26 26 ASN HA H 4.699 0.000 . 268 26 26 ASN HB2 H 2.980 0.000 . 269 26 26 ASN HB3 H 2.854 0.002 . 270 26 26 ASN C C 175.704 0.000 . 271 26 26 ASN CA C 52.841 0.091 . 272 26 26 ASN CB C 38.803 0.000 . 273 26 26 ASN N N 116.132 0.000 . 274 26 26 ASN ND2 N 111.039 0.032 . 275 27 27 GLY H H 7.682 0.000 . 276 27 27 GLY HA2 H 4.366 0.000 . 277 27 27 GLY HA3 H 4.081 0.000 . 278 27 27 GLY C C 177.045 0.000 . 279 27 27 GLY CA C 45.643 0.000 . 280 27 27 GLY N N 106.366 0.000 . 281 28 28 ASP H H 8.422 0.000 . 282 28 28 ASP HA H 4.346 0.000 . 283 28 28 ASP HB2 H 2.863 0.000 . 284 28 28 ASP HB3 H 2.750 0.001 . 285 28 28 ASP C C 177.885 0.000 . 286 28 28 ASP CA C 57.373 0.043 . 287 28 28 ASP CB C 41.212 0.000 . 288 28 28 ASP N N 120.906 0.004 . 289 29 29 CYS H H 8.230 0.001 . 290 29 29 CYS HA H 4.223 0.000 . 291 29 29 CYS HB2 H 2.919 0.000 . 292 29 29 CYS HB3 H 2.919 0.000 . 293 29 29 CYS C C 174.539 0.000 . 294 29 29 CYS CA C 54.702 0.025 . 295 29 29 CYS CB C 33.480 0.024 . 296 29 29 CYS N N 112.883 0.000 . 297 30 30 ASP H H 7.303 0.001 . 298 30 30 ASP HA H 4.905 0.002 . 299 30 30 ASP HB2 H 2.413 0.000 . 300 30 30 ASP HB3 H 2.901 0.000 . 301 30 30 ASP C C 174.245 0.000 . 302 30 30 ASP CA C 52.794 0.032 . 303 30 30 ASP CB C 42.028 0.000 . 304 30 30 ASP N N 115.191 0.013 . 305 31 31 ASN H H 7.137 0.001 . 306 31 31 ASN HA H 4.826 0.000 . 307 31 31 ASN HB2 H 2.878 0.000 . 308 31 31 ASN HB3 H 3.073 0.000 . 309 31 31 ASN C C 176.706 0.000 . 310 31 31 ASN CA C 51.456 0.000 . 311 31 31 ASN CB C 39.474 0.059 . 312 31 31 ASN N N 119.001 0.040 . 313 31 31 ASN ND2 N 111.769 0.019 . 314 32 32 ASP H H 9.301 0.000 . 315 32 32 ASP HA H 4.350 0.000 . 316 32 32 ASP HB2 H 2.698 0.000 . 317 32 32 ASP HB3 H 2.752 0.000 . 318 32 32 ASP C C 177.752 0.000 . 319 32 32 ASP CA C 57.559 0.000 . 320 32 32 ASP CB C 40.323 0.123 . 321 32 32 ASP N N 128.541 0.000 . 322 33 33 ASP H H 8.350 0.000 . 323 33 33 ASP HA H 4.591 0.002 . 324 33 33 ASP HB2 H 2.754 0.003 . 325 33 33 ASP HB3 H 2.697 0.000 . 326 33 33 ASP C C 177.369 0.000 . 327 33 33 ASP CA C 56.029 0.000 . 328 33 33 ASP CB C 40.487 0.025 . 329 33 33 ASP N N 117.374 0.000 . 330 34 34 LYS H H 7.923 0.001 . 331 34 34 LYS HA H 4.817 0.000 . 332 34 34 LYS HB2 H 2.176 0.000 . 333 34 34 LYS HB3 H 2.146 0.000 . 334 34 34 LYS HG2 H 1.376 0.000 . 335 34 34 LYS HG3 H 1.309 0.002 . 336 34 34 LYS HD2 H 1.567 0.002 . 337 34 34 LYS HD3 H 1.567 0.002 . 338 34 34 LYS C C 175.969 0.000 . 339 34 34 LYS CA C 54.197 0.000 . 340 34 34 LYS CB C 33.697 0.058 . 341 34 34 LYS CG C 24.709 0.075 . 342 34 34 LYS CD C 28.842 0.026 . 343 34 34 LYS N N 116.891 0.037 . 344 35 35 LEU H H 7.205 0.000 . 345 35 35 LEU HA H 4.120 0.003 . 346 35 35 LEU HB2 H 1.573 0.000 . 347 35 35 LEU HB3 H 1.745 0.000 . 348 35 35 LEU HG H 1.672 0.001 . 349 35 35 LEU HD1 H 0.824 0.000 . 350 35 35 LEU HD2 H 0.824 0.000 . 351 35 35 LEU C C 179.683 0.000 . 352 35 35 LEU CA C 58.767 0.029 . 353 35 35 LEU CB C 42.354 0.029 . 354 35 35 LEU CG C 26.731 0.056 . 355 35 35 LEU CD1 C 24.358 0.000 . 356 35 35 LEU CD2 C 24.358 0.000 . 357 35 35 LEU N N 121.373 0.000 . 358 36 36 LEU H H 8.348 0.000 . 359 36 36 LEU HA H 4.025 0.000 . 360 36 36 LEU HB2 H 1.511 0.001 . 361 36 36 LEU HB3 H 1.729 0.000 . 362 36 36 LEU HG H 1.613 0.000 . 363 36 36 LEU HD1 H 0.831 0.000 . 364 36 36 LEU HD2 H 0.892 0.000 . 365 36 36 LEU C C 179.890 0.000 . 366 36 36 LEU CA C 57.683 0.006 . 367 36 36 LEU CB C 40.586 0.025 . 368 36 36 LEU CG C 26.863 0.006 . 369 36 36 LEU CD1 C 23.292 0.026 . 370 36 36 LEU CD2 C 24.536 0.017 . 371 36 36 LEU N N 119.471 0.000 . 372 37 37 GLU H H 8.097 0.000 . 373 37 37 GLU HA H 4.061 0.001 . 374 37 37 GLU HB2 H 2.191 0.000 . 375 37 37 GLU HB3 H 2.144 0.002 . 376 37 37 GLU HG2 H 2.422 0.000 . 377 37 37 GLU HG3 H 2.326 0.000 . 378 37 37 GLU C C 179.035 0.000 . 379 37 37 GLU CA C 59.318 0.040 . 380 37 37 GLU CB C 29.679 0.028 . 381 37 37 GLU CG C 36.445 0.035 . 382 37 37 GLU N N 120.392 0.000 . 383 38 38 MET H H 9.155 0.001 . 384 38 38 MET HA H 4.445 0.000 . 385 38 38 MET HB2 H 1.879 0.000 . 386 38 38 MET HB3 H 2.419 0.000 . 387 38 38 MET HG2 H 2.454 0.001 . 388 38 38 MET HG3 H 2.863 0.006 . 389 38 38 MET HE H 2.157 0.000 . 390 38 38 MET C C 179.256 0.000 . 391 38 38 MET CA C 56.610 0.069 . 392 38 38 MET CB C 34.840 0.066 . 393 38 38 MET CG C 34.518 0.037 . 394 38 38 MET CE C 21.364 0.029 . 395 38 38 MET N N 118.342 0.034 . 396 39 39 GLY H H 8.440 0.000 . 397 39 39 GLY HA2 H 3.714 0.000 . 398 39 39 GLY HA3 H 3.516 0.000 . 399 39 39 GLY C C 173.758 0.000 . 400 39 39 GLY CA C 46.432 0.010 . 401 39 39 GLY N N 106.622 0.034 . 402 40 40 TYR H H 7.273 0.001 . 403 40 40 TYR HA H 4.346 0.001 . 404 40 40 TYR HB2 H 2.559 0.000 . 405 40 40 TYR HB3 H 2.771 0.000 . 406 40 40 TYR HD1 H 6.241 0.000 . 407 40 40 TYR HD2 H 6.241 0.000 . 408 40 40 TYR HE1 H 6.560 0.000 . 409 40 40 TYR HE2 H 6.560 0.000 . 410 40 40 TYR C C 177.030 0.000 . 411 40 40 TYR CA C 59.352 0.014 . 412 40 40 TYR CB C 38.824 0.062 . 413 40 40 TYR CD1 C 132.515 0.000 . 414 40 40 TYR CE1 C 117.954 0.000 . 415 40 40 TYR N N 118.149 0.031 . 416 41 41 TYR H H 8.406 0.000 . 417 41 41 TYR HA H 4.264 0.001 . 418 41 41 TYR HB2 H 2.084 0.000 . 419 41 41 TYR HB3 H 2.298 0.000 . 420 41 41 TYR HD1 H 6.862 0.000 . 421 41 41 TYR HD2 H 6.862 0.000 . 422 41 41 TYR HE1 H 6.888 0.003 . 423 41 41 TYR HE2 H 6.888 0.003 . 424 41 41 TYR C C 176.735 0.000 . 425 41 41 TYR CA C 60.472 0.021 . 426 41 41 TYR CB C 40.328 0.031 . 427 41 41 TYR CD1 C 132.978 0.000 . 428 41 41 TYR CE1 C 117.680 0.000 . 429 41 41 TYR N N 114.236 0.034 . 430 42 42 CYS H H 8.263 0.004 . 431 42 42 CYS HA H 5.867 0.001 . 432 42 42 CYS HB2 H 3.360 0.000 . 433 42 42 CYS HB3 H 3.014 0.001 . 434 42 42 CYS CA C 52.180 0.039 . 435 42 42 CYS CB C 42.060 0.030 . 436 42 42 CYS N N 114.860 0.039 . 437 43 43 PRO HA H 4.110 0.001 . 438 43 43 PRO HB2 H 2.204 0.001 . 439 43 43 PRO HB3 H 2.332 0.000 . 440 43 43 PRO HG2 H 2.123 0.001 . 441 43 43 PRO HG3 H 1.658 0.001 . 442 43 43 PRO HD2 H 3.722 0.000 . 443 43 43 PRO HD3 H 3.311 0.000 . 444 43 43 PRO C C 178.696 0.000 . 445 43 43 PRO CA C 65.933 0.029 . 446 43 43 PRO CB C 30.667 0.000 . 447 43 43 PRO CG C 28.824 0.047 . 448 43 43 PRO CD C 50.394 0.041 . 449 44 44 VAL H H 7.765 0.000 . 450 44 44 VAL HA H 3.950 0.001 . 451 44 44 VAL HB H 2.005 0.001 . 452 44 44 VAL HG1 H 0.851 0.001 . 453 44 44 VAL HG2 H 0.894 0.001 . 454 44 44 VAL C C 181.231 0.000 . 455 44 44 VAL CA C 65.088 0.015 . 456 44 44 VAL CB C 31.012 0.010 . 457 44 44 VAL CG1 C 24.006 0.035 . 458 44 44 VAL CG2 C 21.194 0.032 . 459 44 44 VAL N N 119.320 0.000 . 460 45 45 THR H H 9.493 0.000 . 461 45 45 THR HA H 3.932 0.000 . 462 45 45 THR HB H 3.767 0.001 . 463 45 45 THR HG2 H 1.084 0.001 . 464 45 45 THR C C 176.057 0.000 . 465 45 45 THR CA C 68.006 0.050 . 466 45 45 THR CB C 68.067 0.033 . 467 45 45 THR CG2 C 22.214 0.056 . 468 45 45 THR N N 123.436 0.000 . 469 46 46 CYS H H 8.217 0.004 . 470 46 46 CYS HA H 4.704 0.000 . 471 46 46 CYS HB2 H 1.876 0.000 . 472 46 46 CYS HB3 H 2.587 0.000 . 473 46 46 CYS C C 174.893 0.000 . 474 46 46 CYS CA C 51.191 0.000 . 475 46 46 CYS CB C 33.122 0.021 . 476 46 46 CYS N N 111.562 0.041 . 477 47 47 GLY H H 7.634 0.002 . 478 47 47 GLY HA2 H 3.955 0.000 . 479 47 47 GLY HA3 H 3.955 0.000 . 480 47 47 GLY C C 175.247 0.000 . 481 47 47 GLY CA C 46.221 0.000 . 482 47 47 GLY N N 108.271 0.011 . 483 48 48 PHE H H 8.782 0.000 . 484 48 48 PHE HA H 4.711 0.000 . 485 48 48 PHE HB2 H 2.981 0.000 . 486 48 48 PHE HB3 H 3.354 0.000 . 487 48 48 PHE HD1 H 7.002 0.000 . 488 48 48 PHE HD2 H 7.002 0.000 . 489 48 48 PHE HE1 H 7.172 0.000 . 490 48 48 PHE HE2 H 7.172 0.000 . 491 48 48 PHE HZ H 7.364 0.000 . 492 48 48 PHE C C 175.748 0.000 . 493 48 48 PHE CA C 55.736 0.000 . 494 48 48 PHE CB C 37.919 0.015 . 495 48 48 PHE CD1 C 129.712 0.000 . 496 48 48 PHE CE1 C 131.421 0.000 . 497 48 48 PHE CZ C 129.644 0.000 . 498 48 48 PHE N N 119.119 0.000 . 499 49 49 CYS H H 7.766 0.004 . 500 49 49 CYS HA H 4.809 0.000 . 501 49 49 CYS HB2 H 3.205 0.001 . 502 49 49 CYS HB3 H 3.282 0.000 . 503 49 49 CYS C C 171.710 0.000 . 504 49 49 CYS CA C 53.634 0.000 . 505 49 49 CYS CB C 45.018 0.039 . 506 49 49 CYS N N 113.564 0.005 . 507 50 50 GLU H H 8.507 0.000 . 508 50 50 GLU HA H 4.783 0.000 . 509 50 50 GLU HB2 H 1.891 0.001 . 510 50 50 GLU HB3 H 2.056 0.001 . 511 50 50 GLU HG2 H 2.306 0.000 . 512 50 50 GLU HG3 H 2.306 0.000 . 513 50 50 GLU CA C 52.381 0.000 . 514 50 50 GLU CB C 30.194 0.018 . 515 50 50 GLU CG C 35.049 0.000 . 516 50 50 GLU N N 121.996 0.000 . 517 51 51 PRO HA H 4.229 0.000 . 518 51 51 PRO HB2 H 1.956 0.001 . 519 51 51 PRO HB3 H 2.241 0.001 . 520 51 51 PRO HG2 H 2.013 0.001 . 521 51 51 PRO HG3 H 1.968 0.003 . 522 51 51 PRO HD2 H 3.779 0.001 . 523 51 51 PRO HD3 H 3.706 0.013 . 524 51 51 PRO CA C 64.182 0.002 . 525 51 51 PRO CB C 31.945 0.022 . 526 51 51 PRO CG C 26.915 0.023 . 527 51 51 PRO CD C 50.284 0.078 . stop_ save_