data_19450 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ShK-like immunomodulatory peptide from Brugia malayi (filarial worm) ; _BMRB_accession_number 19450 _BMRB_flat_file_name bmr19450.str _Entry_type original _Submission_date 2013-08-22 _Accession_date 2013-08-22 _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 Pennington Michael W. . 4 Chang 'Shih Chieh' . . 5 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" 196 "13C chemical shifts" 118 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-30 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19460 'ShK-like immunomodulatory peptide from Ancylostoma caninum' 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 Londono Luz M. . 5 Huq Redwan . . 6 Tanner Mark R. . 7 Estrada Rosendo . . 8 Dhawan Vikas . . 9 Chauhan Satendra . . 10 Upadhyay Sanjeev K. . 11 Swarbrick James D. . 12 Mohanty Biswaranjan . . 13 Wulff Heike . . 14 Iadonato Shawn P. . 15 Gutman George A. . 16 Beeton Christine . . 17 Pennington Michael W. . 18 Chandy George K. . 19 Norton Raymond S. . 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 Brugia malayi' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ShK-like immunomodulatory peptide' $ShK-like_peptide 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ShK-like_peptide _Molecular_mass 4184.891 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; VCEDLNAHCEMWQQLGHCQY SPKYMGHYCKKACGLCX ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 CYS 3 GLU 4 ASP 5 LEU 6 ASN 7 ALA 8 HIS 9 CYS 10 GLU 11 MET 12 TRP 13 GLN 14 GLN 15 LEU 16 GLY 17 HIS 18 CYS 19 GLN 20 TYR 21 SER 22 PRO 23 LYS 24 TYR 25 MET 26 GLY 27 HIS 28 TYR 29 CYS 30 LYS 31 LYS 32 ALA 33 CYS 34 GLY 35 LEU 36 CYS 37 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2MCR "Solution Structure Of Shk-like Immunomodulatory Peptide From Brugia Malayi (filarial Worm)" 97.30 36 100.00 100.00 3.62e-17 EMBL CDP92843 "Protein BM-NAS-14, isoform b [Brugia malayi]" 97.30 479 100.00 100.00 3.58e-20 EMBL CDP92844 "Protein BM-NAS-14, isoform d [Brugia malayi]" 97.30 437 97.22 100.00 2.87e-19 GB EJW88636 "hypothetical protein WUBG_00449, partial [Wuchereria bancrofti]" 97.30 303 100.00 100.00 5.89e-21 REF XP_001897750 "probable zinc metalloproteinase [Brugia malayi]" 97.30 412 100.00 100.00 1.86e-21 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? 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 nematodes 6279 Eukaryota Metazoa Brugia malayi 'filarial worm' 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 'chemical synthesis' . . . . . 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 0.8 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ShK-like_peptide 0.8 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 5.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.8 . pH temperature 293 . 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' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_2 $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 VAL HA H 3.764 0.007 1 2 1 1 VAL HB H 2.158 0.005 1 3 1 1 VAL HG2 H 0.955 0.005 1 4 1 1 VAL CA C 60.986 0.016 1 5 1 1 VAL CB C 32.799 0.000 1 6 1 1 VAL CG1 C 19.710 0.000 2 7 1 1 VAL CG2 C 20.285 0.000 2 8 2 2 CYS H H 9.029 0.011 1 9 2 2 CYS HB2 H 3.008 0.000 2 10 2 2 CYS HB3 H 3.998 0.842 2 11 2 2 CYS CB C 38.890 0.000 1 12 2 2 CYS N N 126.377 0.000 1 13 3 3 GLU H H 8.376 0.001 1 14 3 3 GLU HA H 4.706 0.006 1 15 3 3 GLU HB2 H 1.904 0.000 2 16 3 3 GLU HB3 H 2.014 0.000 2 17 3 3 GLU HG2 H 2.180 0.000 2 18 3 3 GLU HG3 H 2.075 0.000 2 19 3 3 GLU CA C 55.882 0.011 1 20 3 3 GLU CB C 32.564 0.009 1 21 3 3 GLU CG C 33.812 0.015 1 22 3 3 GLU N N 124.885 0.000 1 23 4 4 ASP H H 8.876 0.002 1 24 4 4 ASP HA H 5.148 0.005 1 25 4 4 ASP HB2 H 3.060 0.011 2 26 4 4 ASP HB3 H 2.608 0.005 2 27 4 4 ASP CA C 55.056 0.014 1 28 4 4 ASP CB C 43.228 0.017 1 29 4 4 ASP N N 121.930 0.000 1 30 5 5 LEU H H 9.373 0.002 1 31 5 5 LEU HA H 4.700 0.007 1 32 5 5 LEU HB2 H 2.089 0.002 1 33 5 5 LEU HG H 1.711 0.005 1 34 5 5 LEU HD2 H 0.894 0.002 1 35 5 5 LEU CA C 54.430 0.017 1 36 5 5 LEU CB C 43.361 0.000 1 37 5 5 LEU CG C 27.260 0.000 1 38 5 5 LEU CD1 C 25.380 0.000 2 39 5 5 LEU CD2 C 22.368 0.000 2 40 5 5 LEU N N 119.092 0.000 1 41 6 6 ASN H H 7.398 0.005 1 42 6 6 ASN HA H 4.918 0.004 1 43 6 6 ASN HB2 H 3.091 0.011 2 44 6 6 ASN HB3 H 2.639 0.008 2 45 6 6 ASN HD21 H 7.536 0.002 1 46 6 6 ASN HD22 H 7.973 0.001 1 47 6 6 ASN CA C 53.017 0.000 1 48 6 6 ASN CB C 42.915 0.004 1 49 6 6 ASN N N 117.782 0.000 1 50 6 6 ASN ND2 N 115.645 0.001 1 51 7 7 ALA H H 9.016 0.002 1 52 7 7 ALA HA H 4.152 0.003 1 53 7 7 ALA HB H 1.174 0.005 1 54 7 7 ALA CA C 54.108 0.018 1 55 7 7 ALA CB C 18.370 0.000 1 56 7 7 ALA N N 130.815 0.000 1 57 8 8 HIS H H 9.346 0.002 1 58 8 8 HIS HA H 4.335 0.002 1 59 8 8 HIS HB2 H 1.639 0.003 2 60 8 8 HIS HB3 H 1.029 0.007 2 61 8 8 HIS HD2 H 7.109 0.005 1 62 8 8 HIS HE1 H 8.538 0.012 1 63 8 8 HIS CA C 62.017 0.000 1 64 8 8 HIS CB C 25.596 0.000 1 65 8 8 HIS CD2 C 119.939 0.000 1 66 8 8 HIS CE1 C 136.183 0.000 1 67 8 8 HIS N N 114.507 0.000 1 68 9 9 CYS H H 7.505 0.001 1 69 9 9 CYS HA H 4.434 0.004 1 70 9 9 CYS HB2 H 3.041 0.005 2 71 9 9 CYS HB3 H 2.757 0.002 2 72 9 9 CYS CA C 59.789 0.016 1 73 9 9 CYS CB C 36.932 0.016 1 74 9 9 CYS N N 116.419 0.000 1 75 10 10 GLU H H 8.848 0.001 1 76 10 10 GLU HA H 4.082 0.004 1 77 10 10 GLU HB2 H 2.065 0.001 1 78 10 10 GLU HG2 H 2.320 0.012 2 79 10 10 GLU HG3 H 2.397 0.000 2 80 10 10 GLU CA C 60.177 0.000 1 81 10 10 GLU CB C 28.147 0.000 1 82 10 10 GLU CG C 35.560 0.001 1 83 10 10 GLU N N 119.951 0.000 1 84 11 11 MET H H 7.920 0.003 1 85 11 11 MET HA H 4.107 0.007 1 86 11 11 MET HB2 H 1.918 0.000 2 87 11 11 MET HB3 H 2.024 0.000 2 88 11 11 MET HG2 H 2.534 0.000 2 89 11 11 MET HG3 H 2.389 0.000 2 90 11 11 MET HE H 1.949 0.000 1 91 11 11 MET CA C 58.574 0.000 1 92 11 11 MET CB C 31.841 0.016 1 93 11 11 MET CG C 31.567 0.004 1 94 11 11 MET CE C 17.016 0.000 1 95 11 11 MET N N 121.293 0.000 1 96 12 12 TRP H H 8.383 0.002 1 97 12 12 TRP HA H 4.245 0.000 1 98 12 12 TRP HB2 H 3.445 0.006 2 99 12 12 TRP HB3 H 2.968 0.012 2 100 12 12 TRP HD1 H 6.699 0.005 1 101 12 12 TRP HE1 H 10.134 0.000 1 102 12 12 TRP HE3 H 7.642 0.004 1 103 12 12 TRP HZ2 H 7.215 0.012 1 104 12 12 TRP HZ3 H 7.086 0.002 1 105 12 12 TRP HH2 H 7.148 0.007 1 106 12 12 TRP CA C 58.110 0.000 1 107 12 12 TRP CB C 28.680 0.013 1 108 12 12 TRP CD1 C 122.725 0.000 1 109 12 12 TRP CE3 C 119.961 0.024 1 110 12 12 TRP CZ2 C 114.614 0.001 1 111 12 12 TRP CZ3 C 122.543 0.000 1 112 12 12 TRP N N 118.764 0.000 1 113 12 12 TRP NE1 N 128.200 0.000 1 114 13 13 GLN H H 9.051 0.001 1 115 13 13 GLN HA H 4.235 0.001 1 116 13 13 GLN HB2 H 2.770 0.000 2 117 13 13 GLN HB3 H 1.818 0.001 2 118 13 13 GLN HG2 H 2.795 0.000 2 119 13 13 GLN HG3 H 2.540 0.003 2 120 13 13 GLN HE21 H 6.713 0.002 1 121 13 13 GLN HE22 H 7.338 0.002 1 122 13 13 GLN CA C 59.211 0.000 1 123 13 13 GLN CB C 26.889 0.002 1 124 13 13 GLN CG C 32.872 0.002 1 125 13 13 GLN N N 123.583 0.000 1 126 13 13 GLN NE2 N 109.946 0.009 1 127 14 14 GLN H H 8.359 0.004 1 128 14 14 GLN HA H 3.975 0.005 1 129 14 14 GLN HB2 H 2.219 0.000 2 130 14 14 GLN HB3 H 2.396 0.007 2 131 14 14 GLN HG2 H 2.704 0.000 2 132 14 14 GLN HG3 H 2.530 0.000 2 133 14 14 GLN HE21 H 6.795 0.002 1 134 14 14 GLN HE22 H 7.604 0.001 1 135 14 14 GLN CA C 58.935 0.014 1 136 14 14 GLN CB C 27.999 0.010 1 137 14 14 GLN CG C 34.165 0.006 1 138 14 14 GLN N N 114.111 0.000 1 139 14 14 GLN NE2 N 111.818 0.003 1 140 15 15 LEU H H 7.553 0.001 1 141 15 15 LEU HA H 4.471 0.003 1 142 15 15 LEU HB2 H 1.899 0.000 2 143 15 15 LEU HB3 H 1.688 0.000 2 144 15 15 LEU HD2 H 0.960 0.000 1 145 15 15 LEU CA C 54.794 0.001 1 146 15 15 LEU CB C 43.107 0.006 1 147 15 15 LEU CG C 26.349 0.000 1 148 15 15 LEU CD2 C 22.083 0.000 1 149 15 15 LEU N N 117.658 0.000 1 150 16 16 GLY H H 7.859 0.002 1 151 16 16 GLY HA2 H 4.045 0.002 2 152 16 16 GLY HA3 H 4.438 0.001 2 153 16 16 GLY CA C 46.260 0.031 1 154 16 16 GLY N N 106.380 0.000 1 155 17 17 HIS H H 8.606 0.005 1 156 17 17 HIS HA H 4.233 0.005 1 157 17 17 HIS HB2 H 3.222 0.005 2 158 17 17 HIS HB3 H 2.972 0.010 2 159 17 17 HIS HD2 H 7.000 0.001 1 160 17 17 HIS HE1 H 7.917 0.003 1 161 17 17 HIS CA C 58.912 0.000 1 162 17 17 HIS CB C 29.782 0.004 1 163 17 17 HIS CD2 C 118.058 0.000 1 164 17 17 HIS CE1 C 137.469 0.000 1 165 17 17 HIS N N 116.016 0.000 1 166 18 18 CYS H H 9.681 0.003 1 167 18 18 CYS HA H 4.020 0.002 1 168 18 18 CYS HB2 H 3.114 0.002 1 169 18 18 CYS CA C 59.405 0.000 1 170 18 18 CYS CB C 37.937 0.000 1 171 18 18 CYS N N 119.185 0.000 1 172 19 19 GLN H H 7.173 0.002 1 173 19 19 GLN HA H 4.284 0.004 1 174 19 19 GLN HB2 H 1.989 0.002 1 175 19 19 GLN HG2 H 2.219 0.000 1 176 19 19 GLN HE21 H 7.509 0.000 1 177 19 19 GLN HE22 H 6.930 0.002 1 178 19 19 GLN CA C 57.548 0.021 1 179 19 19 GLN CB C 28.742 0.012 1 180 19 19 GLN CG C 34.080 0.000 1 181 19 19 GLN N N 114.091 0.000 1 182 19 19 GLN NE2 N 112.544 0.001 1 183 20 20 TYR H H 7.442 0.000 1 184 20 20 TYR HA H 4.633 0.006 1 185 20 20 TYR HB2 H 3.124 0.004 2 186 20 20 TYR HB3 H 2.827 0.001 2 187 20 20 TYR HD1 H 6.993 0.003 3 188 20 20 TYR HD2 H 6.993 0.003 3 189 20 20 TYR HE1 H 6.838 0.003 3 190 20 20 TYR HE2 H 6.838 0.003 3 191 20 20 TYR CA C 58.801 0.011 1 192 20 20 TYR CB C 38.974 0.012 1 193 20 20 TYR CD1 C 132.677 0.000 3 194 20 20 TYR CD2 C 132.677 0.000 3 195 20 20 TYR CE1 C 118.209 0.000 3 196 20 20 TYR CE2 C 118.209 0.000 3 197 20 20 TYR N N 116.340 0.000 1 198 21 21 SER H H 8.372 0.004 1 199 21 21 SER HA H 4.933 0.018 1 200 21 21 SER HB2 H 3.644 0.021 2 201 21 21 SER HB3 H 4.081 0.011 2 202 21 21 SER CA C 54.779 0.000 1 203 21 21 SER CB C 63.040 0.016 1 204 21 21 SER N N 123.873 0.000 1 205 22 22 PRO HA H 4.243 0.005 1 206 22 22 PRO HB2 H 2.353 0.002 2 207 22 22 PRO HB3 H 1.993 0.004 2 208 22 22 PRO HG2 H 2.053 0.012 1 209 22 22 PRO HD2 H 3.342 0.005 2 210 22 22 PRO HD3 H 3.628 0.010 2 211 22 22 PRO CA C 65.637 0.014 1 212 22 22 PRO CB C 31.840 0.002 1 213 22 22 PRO CG C 27.415 0.000 1 214 22 22 PRO CD C 50.334 0.014 1 215 23 23 LYS H H 8.225 0.002 1 216 23 23 LYS HA H 4.126 0.005 1 217 23 23 LYS HB2 H 1.879 0.000 1 218 23 23 LYS HG2 H 1.401 0.000 2 219 23 23 LYS HG3 H 1.517 0.000 2 220 23 23 LYS HD2 H 1.709 0.000 1 221 23 23 LYS CA C 59.531 0.000 1 222 23 23 LYS CB C 31.668 0.000 1 223 23 23 LYS CG C 25.314 0.003 1 224 23 23 LYS CD C 29.027 0.000 1 225 23 23 LYS CE C 41.971 0.000 1 226 23 23 LYS N N 121.196 0.000 1 227 24 24 TYR H H 8.318 0.001 1 228 24 24 TYR HA H 4.324 0.002 1 229 24 24 TYR HB2 H 2.820 0.000 2 230 24 24 TYR HB3 H 3.151 0.006 2 231 24 24 TYR HD1 H 6.838 0.001 3 232 24 24 TYR HD2 H 6.838 0.001 3 233 24 24 TYR HE1 H 6.518 0.004 3 234 24 24 TYR HE2 H 6.518 0.004 3 235 24 24 TYR CA C 55.347 0.000 1 236 24 24 TYR CB C 39.369 0.008 1 237 24 24 TYR CD1 C 132.634 0.000 3 238 24 24 TYR CD2 C 132.634 0.000 3 239 24 24 TYR CE1 C 119.172 0.000 3 240 24 24 TYR CE2 C 119.172 0.000 3 241 24 24 TYR N N 120.716 0.000 1 242 25 25 MET H H 8.636 0.001 1 243 25 25 MET HA H 4.344 0.004 1 244 25 25 MET HB2 H 2.169 0.003 2 245 25 25 MET HB3 H 2.451 0.007 2 246 25 25 MET HG2 H 2.378 0.000 2 247 25 25 MET HG3 H 2.848 0.014 2 248 25 25 MET HE H 2.277 0.001 1 249 25 25 MET CA C 56.843 0.000 1 250 25 25 MET CB C 31.620 0.001 1 251 25 25 MET CG C 33.891 0.006 1 252 25 25 MET CE C 18.794 0.000 1 253 25 25 MET N N 117.494 0.000 1 254 26 26 GLY H H 8.290 0.003 1 255 26 26 GLY HA2 H 3.777 0.006 1 256 26 26 GLY CA C 45.915 0.012 1 257 26 26 GLY N N 104.942 0.000 1 258 27 27 HIS H H 7.206 0.002 1 259 27 27 HIS HA H 4.566 0.003 1 260 27 27 HIS HB2 H 2.881 0.004 2 261 27 27 HIS HB3 H 2.985 0.002 2 262 27 27 HIS HD2 H 5.396 0.003 1 263 27 27 HIS HE1 H 8.421 0.000 1 264 27 27 HIS CA C 56.626 0.000 1 265 27 27 HIS CB C 29.875 0.008 1 266 27 27 HIS CD2 C 118.376 0.000 1 267 27 27 HIS CE1 C 136.196 0.000 1 268 27 27 HIS N N 115.046 0.000 1 269 28 28 TYR H H 8.199 0.001 1 270 28 28 TYR HA H 4.311 0.002 1 271 28 28 TYR HB2 H 3.088 0.001 2 272 28 28 TYR HB3 H 2.398 0.003 2 273 28 28 TYR HD1 H 6.725 0.004 3 274 28 28 TYR HD2 H 6.725 0.004 3 275 28 28 TYR HE1 H 6.513 0.001 3 276 28 28 TYR HE2 H 6.513 0.001 3 277 28 28 TYR CA C 61.449 0.000 1 278 28 28 TYR CB C 40.662 0.009 1 279 28 28 TYR CD1 C 133.975 0.000 3 280 28 28 TYR CD2 C 133.975 0.000 3 281 28 28 TYR N N 114.431 0.000 1 282 29 29 CYS H H 8.466 0.001 1 283 29 29 CYS HA H 6.006 0.006 1 284 29 29 CYS HB2 H 3.000 0.005 2 285 29 29 CYS HB3 H 3.563 0.005 2 286 29 29 CYS CA C 51.384 0.016 1 287 29 29 CYS CB C 37.055 0.013 1 288 29 29 CYS N N 119.776 0.000 1 289 30 30 LYS H H 8.872 0.001 1 290 30 30 LYS HA H 3.594 0.009 1 291 30 30 LYS HB2 H 1.510 0.000 2 292 30 30 LYS HB3 H 1.681 0.000 2 293 30 30 LYS HG2 H 1.484 0.000 2 294 30 30 LYS HG3 H 1.279 0.000 2 295 30 30 LYS HD2 H 1.702 0.000 1 296 30 30 LYS CA C 61.244 0.013 1 297 30 30 LYS CB C 34.240 0.002 1 298 30 30 LYS CG C 26.876 0.002 1 299 30 30 LYS CD C 29.809 0.000 1 300 30 30 LYS CE C 41.981 0.000 1 301 30 30 LYS N N 119.011 0.000 1 302 31 31 LYS H H 7.183 0.005 1 303 31 31 LYS HA H 4.028 0.006 1 304 31 31 LYS HB2 H 1.305 0.000 2 305 31 31 LYS HB3 H 1.836 0.005 2 306 31 31 LYS HG2 H 1.308 0.003 1 307 31 31 LYS HD2 H 1.635 0.000 2 308 31 31 LYS HD3 H 1.694 0.000 2 309 31 31 LYS CA C 58.969 0.000 1 310 31 31 LYS CB C 32.325 0.013 1 311 31 31 LYS CG C 25.030 0.000 1 312 31 31 LYS CD C 29.582 0.000 1 313 31 31 LYS CE C 41.870 0.000 1 314 31 31 LYS N N 117.963 0.000 1 315 32 32 ALA H H 11.370 0.001 1 316 32 32 ALA HA H 4.114 0.007 1 317 32 32 ALA HB H 1.469 0.003 1 318 32 32 ALA CA C 55.145 0.000 1 319 32 32 ALA CB C 18.092 0.000 1 320 32 32 ALA N N 129.495 0.000 1 321 33 33 CYS H H 7.904 0.001 1 322 33 33 CYS HA H 4.895 0.002 1 323 33 33 CYS HB2 H 2.605 0.003 2 324 33 33 CYS HB3 H 3.434 0.002 2 325 33 33 CYS CA C 54.274 0.000 1 326 33 33 CYS CB C 37.793 0.001 1 327 33 33 CYS N N 109.017 0.000 1 328 34 34 GLY H H 8.130 0.004 1 329 34 34 GLY HA2 H 4.075 0.007 1 330 34 34 GLY CA C 47.128 0.017 1 331 34 34 GLY N N 110.854 0.019 1 332 35 35 LEU H H 8.601 0.002 1 333 35 35 LEU HA H 4.498 0.006 1 334 35 35 LEU HB2 H 1.785 0.002 2 335 35 35 LEU HB3 H 1.659 0.002 2 336 35 35 LEU HG H 1.379 0.002 1 337 35 35 LEU HD1 H 0.829 0.002 2 338 35 35 LEU HD2 H 0.951 0.003 2 339 35 35 LEU CA C 54.259 0.025 1 340 35 35 LEU CB C 41.868 0.008 1 341 35 35 LEU CG C 26.805 0.000 1 342 35 35 LEU CD1 C 22.047 0.000 2 343 35 35 LEU CD2 C 26.108 0.000 2 344 35 35 LEU N N 118.448 0.000 1 345 36 36 CYS H H 8.217 0.001 1 346 36 36 CYS HA H 4.548 0.008 1 347 36 36 CYS HB2 H 3.124 0.005 2 348 36 36 CYS HB3 H 3.275 0.002 2 349 36 36 CYS CA C 54.051 0.000 1 350 36 36 CYS CB C 39.326 0.003 1 351 36 36 CYS N N 117.853 0.000 1 352 37 37 NH2 HN1 H 7.292 0.002 1 353 37 37 NH2 HN2 H 7.614 0.000 1 354 37 37 NH2 N N 107.523 0.003 1 stop_ save_