data_15420 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments of Recombinant Margatoxin ; _BMRB_accession_number 15420 _BMRB_flat_file_name bmr15420.str _Entry_type original _Submission_date 2007-08-08 _Accession_date 2007-08-08 _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 Anangi Raveendra . . 2 Chuang Woei-Jer . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 225 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-19 update BMRB 'update entry citation' 2009-10-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Recombinant expression of margatoxin and agitoxin-2 in Pichia pastoris: an efficient method for production of KV1.3 channel blockers.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23300835 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anangi Raveendra . . 2 Koshy Shyny . . 3 Huq Redwan . . 4 Beeton Christine . . 5 Chuang Woei-Jer . . 6 King Glenn F. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 7 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e52965 _Page_last e52965 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MgTX, monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MgTX, chain A' $Margatoxin 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_Margatoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Margatoxin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'potassium channel inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; TIINVKCTSPKQCLPPCKAQ FGQSAGAKCMNGKCKCYPH ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ILE 3 ILE 4 ASN 5 VAL 6 LYS 7 CYS 8 THR 9 SER 10 PRO 11 LYS 12 GLN 13 CYS 14 LEU 15 PRO 16 PRO 17 CYS 18 LYS 19 ALA 20 GLN 21 PHE 22 GLY 23 GLN 24 SER 25 ALA 26 GLY 27 ALA 28 LYS 29 CYS 30 MET 31 ASN 32 GLY 33 LYS 34 CYS 35 LYS 36 CYS 37 TYR 38 PRO 39 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 1MTX "Determination Of The Three-Dimensional Structure Of Margatoxin By 1h, 13c, 15n Triple-Resonance Nuclear Magnetic Resonance Spec" 100.00 39 100.00 100.00 2.46e-18 GB AAB27999 "margatoxin, MgTX=voltage-dependent potassium channels inhibitor [Centruroides margaritatus=new world scorpion, venom, Peptide, " 100.00 39 100.00 100.00 2.46e-18 SP P40755 "RecName: Full=Potassium channel toxin alpha-KTx 2.2; AltName: Full=Margatoxin; Short=MgTX" 100.00 39 100.00 100.00 2.46e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Margatoxin 'Centruroides margaritatus' 29018 Eukaryota Metazoa Centruroides margaritatus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $Margatoxin 'recombinant technology' . Pichia pastoris . X-33 pPICZalphaA 'synthetic gene' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1-MgTX _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Margatoxin 2.5 mM '[U-98% 15N]' stop_ save_ save_sample_2-MgTX _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Margatoxin 2.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2-MgTX save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2-MgTX save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2-MgTX save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1-MgTX save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1-MgTX save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1-MgTX save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1-MgTX save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 10%D2O loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4.6 0.1 pH pressure 1 . atm temperature 300 1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '100% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4.6 0.1 pH pressure 1 . atm temperature 300 1 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 TSP H 1 protons ppm 0.0 external direct . . . 1.0 TSP N 15 nitrogen ppm 24.93 external direct . . . 1.0 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_MgTX _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2-MgTX stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MgTX, chain A' _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 THR H H 8.27 0.01 1 2 1 1 THR HA H 4.28 0.01 1 3 1 1 THR HB H 4.51 0.01 1 4 1 1 THR HG2 H 1.02 0.01 1 5 1 1 THR N N 115.49 0.1 1 6 2 2 ILE H H 8.14 0.01 1 7 2 2 ILE HA H 4.41 0.01 1 8 2 2 ILE HB H 1.84 0.01 1 9 2 2 ILE HD1 H 0.89 0.01 1 10 2 2 ILE HG12 H 1.16 0.01 1 11 2 2 ILE HG2 H 0.92 0.01 1 12 2 2 ILE N N 127.04 0.1 1 13 3 3 ILE H H 8.35 0.01 1 14 3 3 ILE HA H 4.46 0.01 1 15 3 3 ILE HB H 1.95 0.01 1 16 3 3 ILE HD1 H 0.81 0.01 1 17 3 3 ILE HG12 H 1.18 0.01 1 18 3 3 ILE HG2 H 0.94 0.01 1 19 3 3 ILE N N 124.18 0.1 1 20 4 4 ASN H H 8.76 0.01 1 21 4 4 ASN HA H 4.77 0.01 1 22 4 4 ASN HB2 H 2.92 0.01 1 23 4 4 ASN HB3 H 2.68 0.01 1 24 4 4 ASN HD21 H 7.60 0.01 1 25 4 4 ASN HD22 H 6.90 0.01 1 26 4 4 ASN N N 124.68 0.1 1 27 4 4 ASN ND2 N 112.65 0.1 1 28 5 5 VAL H H 8.01 0.01 1 29 5 5 VAL HA H 4.14 0.01 1 30 5 5 VAL HB H 1.66 0.01 1 31 5 5 VAL HG1 H 0.94 0.01 1 32 5 5 VAL N N 122.87 0.1 1 33 6 6 LYS H H 8.42 0.01 1 34 6 6 LYS HA H 4.8 0.01 1 35 6 6 LYS HB2 H 1.87 0.01 1 36 6 6 LYS HB3 H 1.58 0.01 2 37 6 6 LYS HD2 H 1.76 0.01 1 38 6 6 LYS HD3 H 1.65 0.01 1 39 6 6 LYS HE2 H 3.01 0.01 2 40 6 6 LYS HE3 H 3.01 0.01 2 41 6 6 LYS HG2 H 1.58 0.01 2 42 6 6 LYS HG3 H 1.45 0.01 1 43 6 6 LYS N N 127.22 0.1 1 44 7 7 CYS H H 8.05 0.01 1 45 7 7 CYS HA H 5.01 0.01 1 46 7 7 CYS HB2 H 3.45 0.01 1 47 7 7 CYS HB3 H 2.78 0.01 1 48 7 7 CYS N N 116.62 0.1 1 49 8 8 THR H H 9.32 0.01 1 50 8 8 THR HA H 4.42 0.01 2 51 8 8 THR HB H 4.42 0.01 2 52 8 8 THR HG2 H 1.25 0.01 1 53 8 8 THR N N 109.29 0.1 1 54 9 9 SER H H 8.15 0.01 1 55 9 9 SER HA H 5.17 0.01 1 56 9 9 SER HB2 H 4.26 0.01 1 57 9 9 SER HB3 H 3.79 0.01 1 58 9 9 SER N N 119.01 0.1 1 59 10 10 PRO HA H 3.97 0.01 1 60 10 10 PRO HB2 H 2.36 0.01 1 61 10 10 PRO HB3 H 2.08 0.01 1 62 10 10 PRO HD2 H 4.11 0.01 1 63 10 10 PRO HD3 H 3.94 0.01 1 64 10 10 PRO HG2 H 2.22 0.01 2 65 10 10 PRO HG3 H 2.22 0.01 2 66 11 11 LYS H H 8 0.01 1 67 11 11 LYS HA H 4.02 0.01 1 68 11 11 LYS HB2 H 1.85 0.01 2 69 11 11 LYS HB3 H 1.85 0.01 2 70 11 11 LYS HD2 H 1.7 0.01 1 71 11 11 LYS HD3 H 1.49 0.01 2 72 11 11 LYS HE2 H 3.02 0.01 1 73 11 11 LYS HE3 H 2.79 0.01 1 74 11 11 LYS HG2 H 1.49 0.01 1 75 11 11 LYS HG3 H 1.04 0.01 2 76 11 11 LYS N N 117.94 0.1 1 77 12 12 GLN H H 7.16 0.01 1 78 12 12 GLN HA H 4.2 0.01 1 79 12 12 GLN HB2 H 2.36 0.01 2 80 12 12 GLN HB3 H 2.18 0.01 1 81 12 12 GLN HE21 H 7.64 0.01 1 82 12 12 GLN HE22 H 6.94 0.01 1 83 12 12 GLN HG2 H 2.63 0.01 1 84 12 12 GLN HG3 H 2.36 0.01 2 85 12 12 GLN N N 115.03 0.1 1 86 12 12 GLN NE2 N 111.94 0.1 1 87 13 13 CYS H H 7.46 0.01 1 88 13 13 CYS HA H 4.65 0.01 1 89 13 13 CYS HB2 H 3.05 0.01 1 90 13 13 CYS HB3 H 2.65 0.01 1 91 13 13 CYS N N 113.89 0.1 1 92 14 14 LEU H H 7.4 0.01 1 93 14 14 LEU HA H 4.06 0.01 1 94 14 14 LEU HB2 H 2 0.01 1 95 14 14 LEU HB3 H 1.58 0.01 1 96 14 14 LEU HD1 H 1.04 0.01 1 97 14 14 LEU HD2 H 0.98 0.01 1 98 14 14 LEU HG H 1.72 0.01 1 99 14 14 LEU N N 121.67 0.1 1 100 15 15 PRO HA H 4.5 0.01 1 101 15 15 PRO HB2 H 2.27 0.01 1 102 15 15 PRO HB3 H 2.02 0.01 1 103 15 15 PRO HD2 H 3.92 0.01 1 104 15 15 PRO HD3 H 3.51 0.01 1 105 15 15 PRO HG2 H 2.30 0.01 1 106 15 15 PRO HG3 H 2.09 0.01 1 107 16 16 PRO HA H 4.53 0.01 1 108 16 16 PRO HB2 H 2.31 0.01 2 109 16 16 PRO HB3 H 1.86 0.01 1 110 16 16 PRO HD2 H 3.91 0.01 1 111 16 16 PRO HD3 H 3.52 0.01 1 112 16 16 PRO HG2 H 2.31 0.01 2 113 16 16 PRO HG3 H 2.16 0.01 1 114 17 17 CYS H H 7.74 0.01 1 115 17 17 CYS HA H 4.84 0.01 1 116 17 17 CYS HB2 H 3.01 0.01 1 117 17 17 CYS HB3 H 2.87 0.01 1 118 17 17 CYS N N 116.64 0.1 1 119 18 18 LYS H H 8.82 0.01 1 120 18 18 LYS HA H 4.62 0.01 1 121 18 18 LYS HB2 H 1.84 0.01 1 122 18 18 LYS HB3 H 1.63 0.01 2 123 18 18 LYS HD2 H 1.63 0.01 2 124 18 18 LYS HE2 H 2.99 0.01 1 125 18 18 LYS HE3 H 2.87 0.01 1 126 18 18 LYS HG2 H 1.6 0.01 2 127 18 18 LYS HG3 H 1.6 0.01 2 128 18 18 LYS N N 122.45 0.1 1 129 19 19 ALA H H 8.02 0.01 1 130 19 19 ALA HA H 4.03 0.01 1 131 19 19 ALA HB H 1.49 0.01 1 132 19 19 ALA N N 122.72 0.1 1 133 20 20 GLN H H 7.31 0.01 1 134 20 20 GLN HA H 4.08 0.01 1 135 20 20 GLN HB2 H 1.87 0.01 2 136 20 20 GLN HB3 H 1.48 0.01 1 137 20 20 GLN HE21 H 7.57 0.01 1 138 20 20 GLN HE22 H 6.83 0.01 1 139 20 20 GLN HG2 H 1.87 0.01 2 140 20 20 GLN HG3 H 1.63 0.01 1 141 20 20 GLN N N 114.53 0.1 1 142 20 20 GLN NE2 N 111.60 0.1 1 143 21 21 PHE H H 8.31 0.01 1 144 21 21 PHE HA H 4.88 0.01 1 145 21 21 PHE HB2 H 3.44 0.01 1 146 21 21 PHE HB3 H 2.8 0.01 1 147 21 21 PHE HD1 H 7.34 0.01 1 148 21 21 PHE HE1 H 7.19 0.01 1 149 21 21 PHE N N 113.93 0.1 1 150 22 22 GLY H H 7.95 0.01 1 151 22 22 GLY HA2 H 4.74 0.01 1 152 22 22 GLY HA3 H 3.93 0.01 1 153 22 22 GLY N N 111.62 0.1 1 154 23 23 GLN H H 8.52 0.01 1 155 23 23 GLN HA H 3.91 0.01 1 156 23 23 GLN HB2 H 2.22 0.01 1 157 23 23 GLN HB3 H 2.17 0.01 1 158 23 23 GLN HE21 H 7.59 0.01 1 159 23 23 GLN HE22 H 6.91 0.01 1 160 23 23 GLN HG2 H 2.52 0.01 2 161 23 23 GLN HG3 H 2.52 0.01 2 162 23 23 GLN N N 116.17 0.1 1 163 23 23 GLN NE2 N 112.27 0.1 1 164 24 24 SER H H 8.35 0.01 1 165 24 24 SER HA H 4.51 0.01 1 166 24 24 SER HB2 H 4.06 0.01 1 167 24 24 SER HB3 H 3.92 0.01 1 168 24 24 SER N N 113.16 0.1 1 169 25 25 ALA H H 7.81 0.01 1 170 25 25 ALA HA H 4.23 0.01 1 171 25 25 ALA HB H 1.37 0.01 1 172 25 25 ALA N N 124.73 0.1 1 173 26 26 GLY H H 8.31 0.01 1 174 26 26 GLY HA2 H 4.57 0.01 1 175 26 26 GLY HA3 H 3.76 0.01 1 176 26 26 GLY N N 107.85 0.1 1 177 27 27 ALA H H 8.31 0.01 1 178 27 27 ALA HA H 5.59 0.01 1 179 27 27 ALA HB H 1.25 0.01 1 180 27 27 ALA N N 119.55 0.1 1 181 28 28 LYS H H 9.1 0.01 1 182 28 28 LYS HA H 4.46 0.01 1 183 28 28 LYS HB2 H 1.94 0.01 1 184 28 28 LYS HB3 H 1.78 0.01 1 185 28 28 LYS HD2 H 1.7 0.01 1 186 28 28 LYS HD3 H 1.63 0.01 1 187 28 28 LYS HE2 H 2.74 0.01 1 188 28 28 LYS HG2 H 1.37 0.01 1 189 28 28 LYS N N 118.02 0.1 1 190 29 29 CYS H H 8.81 0.01 1 191 29 29 CYS HA H 5.01 0.01 1 192 29 29 CYS HB2 H 2.75 0.01 1 193 29 29 CYS HB3 H 2.35 0.01 1 194 29 29 CYS N N 122.02 0.1 1 195 30 30 MET H H 8.96 0.01 1 196 30 30 MET HA H 4.81 0.01 1 197 30 30 MET HB2 H 2.12 0.01 1 198 30 30 MET HB3 H 1.85 0.01 1 199 30 30 MET HG2 H 2.48 0.01 2 200 30 30 MET HG3 H 2.48 0.01 2 201 30 30 MET N N 128.63 0.1 1 202 31 31 ASN H H 9.47 0.01 1 203 31 31 ASN HA H 4.38 0.01 1 204 31 31 ASN HB2 H 3.09 0.01 1 205 31 31 ASN HB3 H 2.78 0.01 1 206 31 31 ASN HD21 H 6.98 0.01 1 207 31 31 ASN HD22 H 6.62 0.01 1 208 31 31 ASN N N 125.82 0.1 1 209 31 31 ASN ND2 N 110.25 0.1 1 210 32 32 GLY H H 8.03 0.01 1 211 32 32 GLY HA2 H 4.15 0.01 2 212 32 32 GLY HA3 H 4.15 0.01 2 213 32 32 GLY N N 127.07 0.1 1 214 33 33 LYS H H 7.68 0.01 1 215 33 33 LYS HA H 5.22 0.01 1 216 33 33 LYS HB2 H 1.93 0.01 1 217 33 33 LYS HB3 H 1.76 0.01 2 218 33 33 LYS HD2 H 1.76 0.01 2 219 33 33 LYS HD3 H 1.71 0.01 1 220 33 33 LYS HE2 H 3.04 0.01 2 221 33 33 LYS HE3 H 3.04 0.01 2 222 33 33 LYS HG2 H 1.57 0.01 1 223 33 33 LYS HG3 H 1.48 0.01 1 224 33 33 LYS N N 120.61 0.1 1 225 34 34 CYS H H 8.52 0.01 1 226 34 34 CYS HA H 5.08 0.01 1 227 34 34 CYS HB2 H 2.75 0.01 2 228 34 34 CYS HB3 H 2.75 0.01 2 229 34 34 CYS N N 121.2 0.1 1 230 35 35 LYS H H 9.12 0.01 1 231 35 35 LYS HA H 4.71 0.01 1 232 35 35 LYS HB2 H 1.75 0.01 1 233 35 35 LYS HB3 H 1.66 0.01 2 234 35 35 LYS HD2 H 1.66 0.01 2 235 35 35 LYS HD3 H 1.66 0.01 2 236 35 35 LYS HE2 H 3.05 0.01 1 237 35 35 LYS HE3 H 2.8 0.01 1 238 35 35 LYS HG2 H 1.16 0.01 1 239 35 35 LYS N N 124.35 0.1 1 240 36 36 CYS H H 8.65 0.01 1 241 36 36 CYS HA H 5.38 0.01 1 242 36 36 CYS HB2 H 2.81 0.01 1 243 36 36 CYS HB3 H 2.35 0.01 1 244 36 36 CYS N N 121.91 0.1 1 245 37 37 TYR H H 8.29 0.01 1 246 37 37 TYR HA H 4.59 0.01 1 247 37 37 TYR HB2 H 2.86 0.01 1 248 37 37 TYR HB3 H 2.32 0.01 1 249 37 37 TYR HD1 H 6.90 0.01 1 250 37 37 TYR HE1 H 6.57 0.01 1 251 37 37 TYR N N 121.04 0.1 1 252 38 38 PRO HA H 4.08 0.01 1 253 38 38 PRO HB2 H 2.12 0.01 1 254 38 38 PRO HB3 H 1.85 0.01 1 255 38 38 PRO HD2 H 3.53 0.01 1 256 38 38 PRO HD3 H 2.99 0.01 1 257 38 38 PRO HG2 H 1.74 0.01 1 258 38 38 PRO HG3 H 1.26 0.01 1 259 39 39 HIS H H 8.13 0.01 1 260 39 39 HIS HA H 4.56 0.01 1 261 39 39 HIS HB2 H 3.26 0.01 1 262 39 39 HIS HB3 H 2.93 0.01 1 263 39 39 HIS HD2 H 7.33 0.01 1 264 39 39 HIS HE1 H 8.48 0.01 1 265 39 39 HIS N N 122.38 0.1 1 stop_ save_