data_15983 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE FOR ShK-192: A POTENT KV1.3-SPECIFIC IMMUNOSUPPRESSIVE POLYPEPTIDE ; _BMRB_accession_number 15983 _BMRB_flat_file_name bmr15983.str _Entry_type original _Submission_date 2008-10-09 _Accession_date 2008-10-09 _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 Galea Charles A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 240 "13C chemical shifts" 35 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-04-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Engineering a stable and selective peptide blocker of the Kv1.3 channel in T lymphocytes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19122005 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pennington M. W. . 2 Beeton C. . . 3 Galea C. A. . 4 Smith B. J. . 5 Chi V. . . 6 Monaghan K. P. . 7 Garcia A. . . 8 Rangaraju S. . . 9 Giuffrida A. . . 10 Plank D. . . 11 Crossley G. . . 12 Nugent D. . . 13 Khaytin I. . . 14 LeFievre Y. . . 15 Peshenko I. . . 16 Dixon C. . . 17 Chauhan S. . . 18 Orzel A. . . 19 Inoue T. . . 20 Hu X. . . 21 Moore R. V. . 22 Norton R. S. . 23 Chandy K. G. . stop_ _Journal_abbreviation 'Mol. Pharmacol.' _Journal_volume 75 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 762 _Page_last 773 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ShK-192 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ShK-192 $ShK-192 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Potassium channel inhibitor' stop_ _Database_query_date . _Details 'Analogue of the potassium channel inhibitor ShK containing Met21Nle mutation and N-terminal adduct (p-phosphonophenylalanine-amino-ethyloxy-ethyloxy-acetyl-)' save_ ######################## # Monomeric polymers # ######################## save_ShK-192 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ShK-192 _Molecular_mass 4782.929 _Mol_thiol_state 'all disulfide bound' _Details 'The first residue PFX is p-PhosphonoPhenylalanine-amino-ethyloxy-ethyloxy-acetyl.' ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; XRSCIDTIPKSRCTAFQCKH SXKYRLSFCRKTCGTCX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 PFX 2 1 ARG 3 2 SER 4 3 CYS 5 4 ILE 6 5 ASP 7 6 THR 8 7 ILE 9 8 PRO 10 9 LYS 11 10 SER 12 11 ARG 13 12 CYS 14 13 THR 15 14 ALA 16 15 PHE 17 16 GLN 18 17 CYS 19 18 LYS 20 19 HIS 21 20 SER 22 21 NLE 23 22 LYS 24 23 TYR 25 24 ARG 26 25 LEU 27 26 SER 28 27 PHE 29 28 CYS 30 29 ARG 31 30 LYS 32 31 THR 33 32 CYS 34 33 GLY 35 34 THR 36 35 CYS 37 36 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 1ROO "Nmr Solution Structure Of Shk Toxin, Nmr, 20 Structures" 94.59 35 97.14 97.14 4.89e-14 PDB 2K9E "Nmr Solution Structure For Shk-192: A Potent Kv1.3-Specific Immunosuppressive Polypeptide" 94.59 37 100.00 100.00 7.72e-14 PDB 4LFQ "High Resolution X-ray Crystal Structure Of L-shk Toxin" 94.59 35 97.14 97.14 4.89e-14 PDB 4LFS "High Resolution X-ray Structure Of Racemic Shk Toxin" 94.59 35 97.14 97.14 4.89e-14 DBJ BAJ23160 "potassium channel peptide toxin [Stichodactyla mertensii]" 94.59 74 97.14 97.14 6.61e-15 SP E2S063 "RecName: Full=Kappa-stichotoxin-Smt1a; Short=Kappa-SHTX-Smt1a; AltName: Full=Kappa-stichotoxin-Sm1a; Short=Kappa-SHTX-Sm1a; Alt" 94.59 74 97.14 97.14 6.61e-15 SP P29187 "RecName: Full=Kappa-stichotoxin-She3a; Short=Kappa-SHTX-She3a; AltName: Full=Potassium channel toxin ShK" 94.59 35 97.14 97.14 4.89e-14 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code . _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 11 16:39:23 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 11 16:40:09 2012 ; 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 $ShK-192 . . . . . . 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-192 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3 mM ShK-192, pH 4.97' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ShK-192 3.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'ShK-192, 3.0 mM, pH 4.1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ShK-192 3.0 mM 'natural abundance' D2O 100 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 'chemical shift assignment' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _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_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_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _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 'ionic strength' 10 . mM pH 4.79 . 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 'ionic strength' 10 . mM pH 4.1 . pH pressure 1 . bar temperature 278 . 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 carbons' ppm 69.3 internal direct . . . 1.0 dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.0 water N 15 protons ppm 4.657 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_ _Software_label $X-PLOR_NIH stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H 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 ShK-192 _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 0 1 PFX HA H 4.2 0.03 1 2 0 1 PFX HB2 H 3.19 0.03 1 3 0 1 PFX HB3 H 3.19 0.03 1 4 0 1 PFX HD1 H 7.73 0.03 1 5 0 1 PFX HD2 H 7.73 0.03 1 6 0 1 PFX HE1 H 7.36 0.03 1 7 0 1 PFX HE2 H 7.36 0.03 1 8 0 1 PFX CA C 58.69 0.3 1 9 1 2 ARG HB2 H 1.87 0.03 2 10 1 2 ARG HB3 H 1.75 0.03 2 11 1 2 ARG HD2 H 3.17 0.03 1 12 1 2 ARG HD3 H 3.17 0.03 1 13 1 2 ARG HE H 7.29 0.03 1 14 1 2 ARG HG2 H 1.62 0.03 1 15 1 2 ARG HG3 H 1.62 0.03 1 16 2 3 SER H H 8.44 0.03 1 17 2 3 SER HA H 4.37 0.03 1 18 2 3 SER HB2 H 3.82 0.03 1 19 2 3 SER HB3 H 3.82 0.03 1 20 2 3 SER CA C 58.74 0.3 1 21 2 3 SER N N 117.03 0.3 1 22 3 4 CYS H H 8.79 0.03 1 23 3 4 CYS HA H 4.82 0.03 1 24 3 4 CYS HB2 H 3.0 0.03 1 25 3 4 CYS HB3 H 3.0 0.03 1 26 3 4 CYS CA C 53.66 0.3 1 27 3 4 CYS N N 124.53 0.3 1 28 4 5 ILE H H 7.76 0.03 1 29 4 5 ILE HA H 4.65 0.03 1 30 4 5 ILE HB H 1.94 0.03 1 31 4 5 ILE HD1 H 0.81 0.03 1 32 4 5 ILE HG12 H 1.17 0.03 2 33 4 5 ILE HG13 H 0.98 0.03 2 34 4 5 ILE HG2 H 0.84 0.03 1 35 4 5 ILE CA C 60.18 0.3 1 36 4 5 ILE N N 120.38 0.3 1 37 5 6 ASP H H 8.61 0.03 1 38 5 6 ASP HA H 5.33 0.03 1 39 5 6 ASP HB2 H 3.24 0.03 2 40 5 6 ASP HB3 H 2.69 0.03 2 41 5 6 ASP CA C 54.73 0.3 1 42 5 6 ASP N N 115.73 0.3 1 43 6 7 THR H H 9.5 0.03 1 44 6 7 THR HA H 4.48 0.03 1 45 6 7 THR HB H 4.57 0.03 1 46 6 7 THR HG2 H 1.25 0.03 1 47 6 7 THR CA C 62.4 0.3 1 48 6 7 THR N N 112.78 0.3 1 49 7 8 ILE H H 7.24 0.03 1 50 7 8 ILE HA H 4.77 0.03 1 51 7 8 ILE HB H 1.84 0.03 1 52 7 8 ILE HD1 H 0.47 0.03 1 53 7 8 ILE HG12 H 1.33 0.03 2 54 7 8 ILE HG13 H 0.80 0.03 2 55 7 8 ILE HG2 H 0.40 0.03 1 56 7 8 ILE CA C 60.19 0.3 1 57 7 8 ILE N N 120.62 0.3 1 58 8 9 PRO HA H 4.27 0.03 1 59 8 9 PRO HB2 H 2.43 0.03 2 60 8 9 PRO HB3 H 1.75 0.03 2 61 8 9 PRO HD2 H 3.81 0.03 2 62 8 9 PRO HD3 H 3.38 0.03 2 63 8 9 PRO HG2 H 2.07 0.03 2 64 8 9 PRO HG3 H 1.96 0.03 2 65 8 9 PRO CA C 64.02 0.3 1 66 9 10 LYS H H 8.34 0.03 1 67 9 10 LYS HA H 3.87 0.03 1 68 9 10 LYS HB2 H 1.78 0.03 2 69 9 10 LYS HB3 H 1.86 0.03 2 70 9 10 LYS HD2 H 1.68 0.03 1 71 9 10 LYS HD3 H 1.68 0.03 1 72 9 10 LYS HE2 H 3.25 0.03 1 73 9 10 LYS HE3 H 3.25 0.03 1 74 9 10 LYS HG2 H 1.49 0.03 1 75 9 10 LYS HG3 H 1.49 0.03 1 76 9 10 LYS HZ H 7.34 0.03 1 77 9 10 LYS C C 60.26 0.3 1 78 9 10 LYS N N 124.13 0.3 1 79 10 11 SER H H 8.44 0.03 1 80 10 11 SER HA H 4.1 0.03 1 81 10 11 SER HB2 H 3.91 0.03 1 82 10 11 SER HB3 H 3.91 0.03 1 83 10 11 SER CA C 60.77 0.3 1 84 10 11 SER N N 114.16 0.3 1 85 11 12 ARG H H 8.13 0.03 1 86 11 12 ARG HA H 4.43 0.03 1 87 11 12 ARG HB2 H 2.28 0.03 2 88 11 12 ARG HB3 H 1.93 0.03 2 89 11 12 ARG HD2 H 3.27 0.03 2 90 11 12 ARG HD3 H 3.13 0.03 2 91 11 12 ARG HE H 7.45 0.03 1 92 11 12 ARG HG2 H 1.75 0.03 1 93 11 12 ARG HG3 H 1.75 0.03 1 94 11 12 ARG HH11 H 7.24 0.03 1 95 11 12 ARG HH12 H 7.24 0.03 1 96 11 12 ARG CA C 56.82 0.3 1 97 11 12 ARG N N 118.92 0.3 1 98 12 13 CYS H H 7.98 0.03 1 99 12 13 CYS HA H 5.03 0.03 1 100 12 13 CYS HB2 H 3.27 0.03 2 101 12 13 CYS HB3 H 2.91 0.03 2 102 12 13 CYS CA C 56.25 0.3 1 103 12 13 CYS N N 122.66 0.3 1 104 13 14 THR H H 7.26 0.03 1 105 13 14 THR HA H 4.38 0.03 1 106 13 14 THR HB H 4.75 0.03 1 107 13 14 THR HG1 H 5.78 0.03 1 108 13 14 THR HG2 H 1.31 0.03 1 109 13 14 THR CA C 60.24 0.3 1 110 13 14 THR N N 110.44 0.3 1 111 14 15 ALA H H 8.86 0.03 1 112 14 15 ALA HA H 3.99 0.03 1 113 14 15 ALA HB H 1.47 0.03 1 114 14 15 ALA CA C 55.78 0.3 1 115 14 15 ALA N N 124.10 0.3 1 116 15 16 PHE H H 8.52 0.03 1 117 15 16 PHE HA H 4.14 0.03 1 118 15 16 PHE HB2 H 3.24 0.03 2 119 15 16 PHE HB3 H 2.88 0.03 2 120 15 16 PHE HD1 H 7.09 0.03 1 121 15 16 PHE HD2 H 7.09 0.03 1 122 15 16 PHE HE1 H 7.06 0.03 1 123 15 16 PHE HE2 H 7.06 0.03 1 124 15 16 PHE HZ H 6.85 0.03 1 125 15 16 PHE CA C 62.45 0.3 1 126 15 16 PHE N N 117.05 0.3 1 127 16 17 GLN H H 7.82 0.03 1 128 16 17 GLN HA H 4.15 0.03 1 129 16 17 GLN HB2 H 1.97 0.03 2 130 16 17 GLN HB3 H 1.51 0.03 2 131 16 17 GLN HE21 H 6.37 0.03 2 132 16 17 GLN HE22 H 6.48 0.03 2 133 16 17 GLN HG2 H 2.28 0.03 2 134 16 17 GLN HG3 H 2.34 0.03 2 135 16 17 GLN CA C 58.81 0.3 1 136 16 17 GLN N N 119.45 0.3 1 137 17 18 CYS H H 8.53 0.03 1 138 17 18 CYS HA H 4.23 0.03 1 139 17 18 CYS HB2 H 3.23 0.03 2 140 17 18 CYS HB3 H 2.94 0.03 2 141 17 18 CYS CA C 57.13 0.3 1 142 17 18 CYS N N 114.86 0.3 1 143 18 19 LYS H H 7.57 0.03 1 144 18 19 LYS HA H 4.01 0.03 1 145 18 19 LYS HB2 H 1.58 0.03 2 146 18 19 LYS HB3 H 1.41 0.03 2 147 18 19 LYS HD2 H 0.98 0.03 1 148 18 19 LYS HD3 H 0.98 0.03 1 149 18 19 LYS HE2 H 2.94 0.03 1 150 18 19 LYS HE3 H 2.94 0.03 1 151 18 19 LYS HG2 H 1.16 0.03 1 152 18 19 LYS HG3 H 1.16 0.03 1 153 18 19 LYS CA C 55.85 0.3 1 154 18 19 LYS N N 115.60 0.3 1 155 19 20 HIS H H 7.78 0.03 1 156 19 20 HIS HA H 4.48 0.03 1 157 19 20 HIS HB2 H 3.08 0.03 2 158 19 20 HIS HB3 H 2.35 0.03 2 159 19 20 HIS HD1 H 8.34 0.03 1 160 19 20 HIS HD2 H 8.34 0.03 1 161 19 20 HIS HE1 H 6.55 0.03 1 162 19 20 HIS CA C 57.66 0.3 1 163 19 20 HIS N N 113.02 0.3 1 164 20 21 SER H H 8.31 0.03 1 165 20 21 SER HA H 4.99 0.03 1 166 20 21 SER HB2 H 3.86 0.03 2 167 20 21 SER HB3 H 4.07 0.03 2 168 20 21 SER CA C 59.19 0.3 1 169 20 21 SER N N 119.4 0.3 1 170 21 22 NLE H H 8.99 0.03 1 171 21 22 NLE HA H 3.85 0.03 1 172 21 22 NLE HB2 H 1.77 0.03 1 173 21 22 NLE HB3 H 1.77 0.03 1 174 21 22 NLE HD2 H 0.86 0.03 2 175 21 22 NLE HD3 H 0.66 0.03 2 176 21 22 NLE HG2 H 1.30 0.03 2 177 21 22 NLE HG3 H 1.35 0.03 2 178 21 22 NLE CA C 60.66 0.3 1 179 21 22 NLE N N 132.41 0.3 1 180 22 23 LYS H H 8.21 0.03 1 181 22 23 LYS HA H 3.83 0.03 1 182 22 23 LYS HB2 H 1.42 0.03 2 183 22 23 LYS HB3 H 1.66 0.03 2 184 22 23 LYS HD2 H 1.00 0.03 1 185 22 23 LYS HD3 H 1.00 0.03 1 186 22 23 LYS HE2 H 2.81 0.03 1 187 22 23 LYS HE3 H 2.81 0.03 1 188 22 23 LYS HG2 H 1.54 0.03 1 189 22 23 LYS HG3 H 1.54 0.03 1 190 22 23 LYS HZ H 7.48 0.03 1 191 22 23 LYS CA C 51.39 0.3 1 192 22 23 LYS N N 118.1 0.3 1 193 23 24 TYR H H 7.99 0.03 1 194 23 24 TYR HA H 4.01 0.03 1 195 23 24 TYR HB2 H 3.33 0.03 2 196 23 24 TYR HB3 H 2.60 0.03 2 197 23 24 TYR HD1 H 7.48 0.03 1 198 23 24 TYR HD2 H 7.48 0.03 1 199 23 24 TYR HE1 H 6.93 0.03 1 200 23 24 TYR HE2 H 6.93 0.03 1 201 23 24 TYR CA C 57.98 0.3 1 202 23 24 TYR N N 120.07 0.3 1 203 24 25 ARG H H 8.09 0.03 1 204 24 25 ARG HA H 3.95 0.03 1 205 24 25 ARG HB2 H 2.23 0.03 2 206 24 25 ARG HB3 H 1.78 0.03 2 207 24 25 ARG HD2 H 3.19 0.03 2 208 24 25 ARG HD3 H 3.39 0.03 2 209 24 25 ARG HE H 7.33 0.03 1 210 24 25 ARG HG2 H 1.68 0.03 2 211 24 25 ARG HG3 H 1.52 0.03 2 212 24 25 ARG HH11 H 6.52 0.03 1 213 24 25 ARG HH12 H 6.52 0.03 1 214 24 25 ARG HH21 H 6.77 0.03 1 215 24 25 ARG HH22 H 6.77 0.03 1 216 24 25 ARG CA C 60.66 0.3 1 217 24 25 ARG N N 117.34 0.3 1 218 25 26 LEU H H 8.34 0.03 1 219 25 26 LEU HA H 4.46 0.03 1 220 25 26 LEU HB2 H 1.78 0.03 2 221 25 26 LEU HB3 H 1.48 0.03 2 222 25 26 LEU HD1 H 0.86 0.03 1 223 25 26 LEU HD2 H 0.86 0.03 1 224 25 26 LEU HG H 1.68 0.03 1 225 25 26 LEU CA C 57.67 0.3 1 226 25 26 LEU N N 111.65 0.3 1 227 26 27 SER H H 7.48 0.03 1 228 26 27 SER HA H 4.77 0.03 1 229 26 27 SER HB2 H 3.57 0.03 2 230 26 27 SER HB3 H 3.45 0.03 2 231 26 27 SER CA C 58.89 0.3 1 232 26 27 SER N N 120.33 0.3 1 233 27 28 PHE H H 7.57 0.03 1 234 27 28 PHE HA H 5.31 0.03 1 235 27 28 PHE HB2 H 3.20 0.03 2 236 27 28 PHE HB3 H 2.56 0.03 2 237 27 28 PHE HD1 H 6.19 0.03 1 238 27 28 PHE HD2 H 6.19 0.03 1 239 27 28 PHE HE1 H 7.12 0.03 1 240 27 28 PHE HE2 H 7.12 0.03 1 241 27 28 PHE HZ H 7.19 0.03 1 242 27 28 PHE CA C 57.1 0.3 1 243 27 28 PHE N N 119.10 0.3 1 244 28 29 CYS H H 8.7 0.03 1 245 28 29 CYS HA H 5.85 0.03 1 246 28 29 CYS HB2 H 3.29 0.03 2 247 28 29 CYS HB3 H 3.18 0.03 2 248 28 29 CYS CA C 54.17 0.3 1 249 28 29 CYS N N 116.94 0.3 1 250 29 30 ARG H H 8.45 0.03 1 251 29 30 ARG HA H 3.93 0.03 1 252 29 30 ARG HB2 H 1.76 0.03 2 253 29 30 ARG HB3 H 1.66 0.03 2 254 29 30 ARG HD2 H 3.29 0.03 2 255 29 30 ARG HD3 H 3.39 0.03 2 256 29 30 ARG HE H 7.17 0.03 1 257 29 30 ARG HG2 H 1.49 0.03 1 258 29 30 ARG HG3 H 1.49 0.03 1 259 29 30 ARG HH11 H 6.65 0.03 1 260 29 30 ARG HH12 H 6.65 0.03 1 261 29 30 ARG HH21 H 7.21 0.03 1 262 29 30 ARG HH22 H 7.21 0.03 1 263 29 30 ARG CA C 60.33 0.3 1 264 29 30 ARG N N 119.05 0.3 1 265 30 31 LYS H H 7.25 0.03 1 266 30 31 LYS HA H 4.15 0.03 1 267 30 31 LYS HB2 H 1.84 0.03 1 268 30 31 LYS HB3 H 1.84 0.03 1 269 30 31 LYS HD2 H 1.66 0.03 1 270 30 31 LYS HD3 H 1.66 0.03 1 271 30 31 LYS HE2 H 3.01 0.03 1 272 30 31 LYS HE3 H 3.01 0.03 1 273 30 31 LYS HG2 H 1.32 0.03 1 274 30 31 LYS HG3 H 1.32 0.03 1 275 30 31 LYS HZ H 7.49 0.03 1 276 30 31 LYS CA C 59.02 0.3 1 277 30 31 LYS N N 116.24 0.3 1 278 31 32 THR H H 10.89 0.03 1 279 31 32 THR HA H 3.86 0.03 1 280 31 32 THR HB H 4.07 0.03 1 281 31 32 THR HG2 H 1.31 0.03 1 282 31 32 THR CA C 60.65 0.3 1 283 31 32 THR N N 124.41 0.3 1 284 32 33 CYS H H 9.13 0.03 1 285 32 33 CYS HA H 4.79 0.03 1 286 32 33 CYS HB2 H 3.33 0.03 2 287 32 33 CYS HB3 H 2.93 0.03 2 288 32 33 CYS CA C 55.24 0.3 1 289 32 33 CYS N N 114.2 0.3 1 290 33 34 GLY H H 7.82 0.03 1 291 33 34 GLY HA2 H 4.05 0.03 1 292 33 34 GLY HA3 H 4.05 0.03 1 293 33 34 GLY CA C 46.96 0.3 1 294 33 34 GLY N N 109.12 0.3 1 295 34 35 THR H H 8.61 0.03 1 296 34 35 THR HA H 4.16 0.03 1 297 34 35 THR HB H 4.43 0.03 1 298 34 35 THR HG2 H 1.15 0.03 1 299 34 35 THR CA C 63.1 0.3 1 300 34 35 THR N N 123.2 0.3 1 301 35 36 CYS H H 8.04 0.03 1 302 35 36 CYS HA H 4.56 0.03 1 303 35 36 CYS HB2 H 3.08 0.03 2 304 35 36 CYS HB3 H 3.31 0.03 2 305 35 36 CYS CA C 54.59 0.03 1 306 35 37 NH2 N N 117.51 0.3 1 307 35 37 NH2 HN1 H 7.64 0.3 2 308 35 37 NH2 HN2 H 7.17 0.3 2 stop_ save_