data_6222 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Kurtoxin ; _BMRB_accession_number 6222 _BMRB_flat_file_name bmr6222.str _Entry_type original _Submission_date 2004-05-29 _Accession_date 2004-06-01 _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 Lee C. W. . 2 Min H. J. . 3 Cho E. M. . 4 Kohno T. . . 5 Eu Y. J. . 6 Kim J. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-01-18 original BMRB . stop_ _Original_release_date 2004-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Kurtoxin ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee C. W. . 2 Min H. J. . 3 Cho E. M. . 4 Kohno T. . . 5 Eu Y. J. . 6 Kim J. I. . stop_ _Journal_abbreviation . _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 . loop_ _Keyword 'Cysteine stabilized alpha-beta' stop_ save_ ################################## # Molecular system description # ################################## save_neurotoxin _Saveframe_category molecular_system _Mol_system_name Kurtoxin _Abbreviation_common neurotoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Kurtoxin $Kurtoxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Kurtoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'scorpion toxin' _Abbreviation_common kurtoxin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; KIDGYPVDYWNCKRICWYNN KYCNDLCKGLKADSGYCWGW TLSCYCQGLPDNARIKRSGR CRA ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ILE 3 ASP 4 GLY 5 TYR 6 PRO 7 VAL 8 ASP 9 TYR 10 TRP 11 ASN 12 CYS 13 LYS 14 ARG 15 ILE 16 CYS 17 TRP 18 TYR 19 ASN 20 ASN 21 LYS 22 TYR 23 CYS 24 ASN 25 ASP 26 LEU 27 CYS 28 LYS 29 GLY 30 LEU 31 LYS 32 ALA 33 ASP 34 SER 35 GLY 36 TYR 37 CYS 38 TRP 39 GLY 40 TRP 41 THR 42 LEU 43 SER 44 CYS 45 TYR 46 CYS 47 GLN 48 GLY 49 LEU 50 PRO 51 ASP 52 ASN 53 ALA 54 ARG 55 ILE 56 LYS 57 ARG 58 SER 59 GLY 60 ARG 61 CYS 62 ARG 63 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1T1T 'Solution Structure Of Kurtoxin' 100.00 63 100.00 100.00 2.29e-28 SWISS-PROT P0C5F1 'Toxin PgKL2 (Kurtoxin-like 2) (Kurtoxin-like II) (KLII)' 100.00 63 100.00 100.00 2.29e-28 SWISS-PROT P58910 'Kurtoxin (Ktx)' 100.00 63 100.00 100.00 2.29e-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 $Kurtoxin 'South African fattail scorpion' 170972 Eukaryota Metazoa Parabuthus 'Parabuthus transvaalicus' 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 $Kurtoxin 'recombinant technology' . . . . . 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 $Kurtoxin 1 mM '[U-15N; U-13C]' CD3CN 25 % . D2O 10 % . H2O 65 % . stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version 2.5 loop_ _Task processing stop_ _Details 'Boucher, W.' save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'data analysis' stop_ _Details 'Kraulis, P. J.' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement 'structure solution' stop_ _Details 'Brunger, A. T.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_3D_15N-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_E-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4.0 0.2 pH pressure 1 . atm temperature 288 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' DQF-COSY '3D 15N-separated NOESY' HNHA E-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Kurtoxin _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 LYS H H 8.52 0.02 1 2 . 1 LYS HA H 4.21 0.02 1 3 . 1 LYS HB2 H 1.80 0.02 1 4 . 1 LYS HB3 H 1.80 0.02 1 5 . 1 LYS HG3 H 1.11 0.02 2 6 . 1 LYS HG2 H 0.85 0.02 2 7 . 1 LYS HD3 H 1.60 0.02 2 8 . 1 LYS HD2 H 1.44 0.02 2 9 . 1 LYS HE2 H 3.04 0.02 1 10 . 1 LYS HE3 H 3.04 0.02 1 11 . 1 LYS HZ H 7.73 0.02 1 12 . 2 ILE H H 9.01 0.02 1 13 . 2 ILE HA H 4.65 0.02 1 14 . 2 ILE HB H 1.78 0.02 1 15 . 2 ILE HG12 H 0.84 0.02 1 16 . 2 ILE HG13 H 0.84 0.02 1 17 . 2 ILE HD1 H 0.69 0.02 1 18 . 3 ASP H H 7.98 0.02 1 19 . 3 ASP HA H 5.21 0.02 1 20 . 3 ASP HB3 H 2.75 0.02 2 21 . 3 ASP HB2 H 2.51 0.02 2 22 . 4 GLY H H 7.74 0.02 1 23 . 4 GLY HA3 H 3.91 0.02 2 24 . 4 GLY HA2 H 3.51 0.02 2 25 . 5 TYR H H 8.83 0.02 1 26 . 5 TYR HA H 5.19 0.02 1 27 . 5 TYR HB3 H 3.06 0.02 2 28 . 5 TYR HB2 H 2.91 0.02 2 29 . 5 TYR HD1 H 7.5 0.02 1 30 . 5 TYR HD2 H 7.5 0.02 1 31 . 5 TYR HE1 H 6.75 0.02 1 32 . 5 TYR HE2 H 6.75 0.02 1 33 . 6 PRO HA H 4.75 0.02 1 34 . 6 PRO HB2 H 1.72 0.02 1 35 . 6 PRO HB3 H 1.72 0.02 1 36 . 6 PRO HG3 H 2.14 0.02 2 37 . 6 PRO HG2 H 2.08 0.02 2 38 . 6 PRO HD2 H 3.55 0.02 1 39 . 6 PRO HD3 H 3.55 0.02 1 40 . 7 VAL H H 7.22 0.02 1 41 . 7 VAL HA H 5.1 0.02 1 42 . 7 VAL HB H 1.87 0.02 1 43 . 7 VAL HG2 H 0.59 0.02 2 44 . 7 VAL HG1 H 0.55 0.02 2 45 . 8 ASP H H 8.2 0.02 1 46 . 8 ASP HA H 4.53 0.02 1 47 . 8 ASP HB3 H 3.41 0.02 2 48 . 8 ASP HB2 H 2.57 0.02 2 49 . 9 TYR H H 7.77 0.02 1 50 . 9 TYR HA H 3.82 0.02 1 51 . 9 TYR HB3 H 2.57 0.02 2 52 . 9 TYR HB2 H 2.37 0.02 2 53 . 9 TYR HD1 H 6.21 0.02 1 54 . 9 TYR HD2 H 6.21 0.02 1 55 . 9 TYR HE1 H 6.52 0.02 1 56 . 9 TYR HE2 H 6.52 0.02 1 57 . 10 TRP H H 7.96 0.02 1 58 . 10 TRP HA H 4.47 0.02 1 59 . 10 TRP HB3 H 3.48 0.02 2 60 . 10 TRP HB2 H 3.28 0.02 2 61 . 10 TRP HD1 H 7.19 0.02 1 62 . 10 TRP HE1 H 10.16 0.02 1 63 . 10 TRP HE3 H 7.56 0.02 1 64 . 10 TRP HZ2 H 7.48 0.02 1 65 . 10 TRP HZ3 H 7.2 0.02 1 66 . 10 TRP HH2 H 7.24 0.02 1 67 . 11 ASN H H 8.19 0.02 1 68 . 11 ASN HA H 4.11 0.02 1 69 . 11 ASN HB2 H 3.81 0.02 1 70 . 11 ASN HB3 H 2.49 0.02 1 71 . 11 ASN HD21 H 6.72 0.02 2 72 . 11 ASN HD22 H 7.15 0.02 2 73 . 12 CYS H H 8.42 0.02 1 74 . 12 CYS HA H 4.2 0.02 1 75 . 12 CYS HB3 H 2.74 0.02 2 76 . 12 CYS HB2 H 2.56 0.02 2 77 . 13 LYS H H 8.16 0.02 1 78 . 13 LYS HA H 3.82 0.02 1 79 . 13 LYS HB3 H 1.54 0.02 2 80 . 13 LYS HB2 H 1.22 0.02 2 81 . 13 LYS HG2 H 1.42 0.02 1 82 . 13 LYS HG3 H 1.42 0.02 1 83 . 13 LYS HD3 H 0.74 0.02 2 84 . 13 LYS HD2 H 0.64 0.02 2 85 . 13 LYS HE2 H 2.78 0.02 1 86 . 13 LYS HE3 H 2.78 0.02 1 87 . 14 ARG H H 8.21 0.02 1 88 . 14 ARG HA H 4.32 0.02 1 89 . 14 ARG HB2 H 1.84 0.02 1 90 . 14 ARG HB3 H 1.84 0.02 1 91 . 14 ARG HG2 H 1.59 0.02 2 92 . 14 ARG HG3 H 1.73 0.02 2 93 . 14 ARG HD2 H 3.16 0.02 1 94 . 14 ARG HD3 H 3.16 0.02 1 95 . 14 ARG HE H 7.25 0.02 1 96 . 15 ILE H H 7.96 0.02 1 97 . 15 ILE HA H 4.12 0.02 1 98 . 15 ILE HB H 1.53 0.02 1 99 . 15 ILE HG2 H 1.74 0.02 1 100 . 15 ILE HG12 H 1.53 0.02 1 101 . 15 ILE HG13 H 1.53 0.02 1 102 . 15 ILE HD1 H 1.31 0.02 1 103 . 16 CYS H H 8.4 0.02 1 104 . 16 CYS HA H 4.96 0.02 1 105 . 16 CYS HB2 H 3.9 0.02 1 106 . 16 CYS HB3 H 3.27 0.02 1 107 . 17 TRP H H 8.57 0.02 1 108 . 17 TRP HA H 4.48 0.02 1 109 . 17 TRP HB3 H 1.81 0.02 1 110 . 17 TRP HB2 H 1.81 0.02 1 111 . 17 TRP HD1 H 7.07 0.02 1 112 . 17 TRP HE1 H 10.01 0.02 1 113 . 17 TRP HE3 H 6.79 0.02 1 114 . 17 TRP HZ2 H 7.43 0.02 1 115 . 17 TRP HZ3 H 7.06 0.02 1 116 . 17 TRP HH2 H 7.17 0.02 1 117 . 18 TYR H H 6.73 0.02 1 118 . 18 TYR HA H 3.88 0.02 1 119 . 18 TYR HB3 H 3.09 0.02 2 120 . 18 TYR HB2 H 2.85 0.02 2 121 . 18 TYR HD1 H 6.48 0.02 1 122 . 18 TYR HD2 H 6.48 0.02 1 123 . 18 TYR HE1 H 6.33 0.02 1 124 . 18 TYR HE2 H 6.33 0.02 1 125 . 19 ASN H H 6.52 0.02 1 126 . 19 ASN HA H 4.99 0.02 1 127 . 19 ASN HB3 H 3.18 0.02 1 128 . 19 ASN HB2 H 2.8 0.02 1 129 . 20 ASN H H 8.8 0.02 1 130 . 20 ASN HA H 4.45 0.02 1 131 . 20 ASN HB3 H 3.13 0.02 2 132 . 20 ASN HB2 H 2.9 0.02 2 133 . 21 LYS H H 8.5 0.02 1 134 . 21 LYS HA H 4.07 0.02 1 135 . 21 LYS HB2 H 1.99 0.02 1 136 . 21 LYS HB3 H 1.99 0.02 1 137 . 21 LYS HG2 H 1.71 0.02 2 138 . 21 LYS HG3 H 1.76 0.02 2 139 . 21 LYS HD3 H 1.54 0.02 2 140 . 21 LYS HD2 H 1.46 0.02 2 141 . 21 LYS HE2 H 2.67 0.02 1 142 . 21 LYS HE3 H 2.67 0.02 1 143 . 22 TYR H H 7.84 0.02 1 144 . 22 TYR HA H 4.27 0.02 1 145 . 22 TYR HB3 H 2.92 0.02 2 146 . 22 TYR HB2 H 2.82 0.02 2 147 . 23 CYS H H 7.07 0.02 1 148 . 23 CYS HA H 4.22 0.02 1 149 . 23 CYS HB3 H 3.37 0.02 2 150 . 23 CYS HB2 H 3.19 0.02 2 151 . 24 ASN H H 9.07 0.02 1 152 . 24 ASN HA H 3.98 0.02 1 153 . 24 ASN HB3 H 2.95 0.02 2 154 . 24 ASN HB2 H 2.88 0.02 2 155 . 24 ASN HD21 H 6.73 0.02 1 156 . 24 ASN HD22 H 6.73 0.02 1 157 . 25 ASP H H 8.42 0.02 1 158 . 25 ASP HA H 4.61 0.02 1 159 . 25 ASP HB2 H 2.73 0.02 1 160 . 25 ASP HB3 H 2.73 0.02 1 161 . 26 LEU H H 7.79 0.02 1 162 . 26 LEU HA H 4.76 0.02 1 163 . 26 LEU HB2 H 1.72 0.02 1 164 . 26 LEU HB3 H 1.72 0.02 1 165 . 26 LEU HG H 1.58 0.02 1 166 . 26 LEU HD2 H 1.05 0.02 2 167 . 26 LEU HD1 H 0.76 0.02 2 168 . 27 CYS H H 8.72 0.02 1 169 . 27 CYS HA H 4.03 0.02 1 170 . 27 CYS HB3 H 2.69 0.02 1 171 . 27 CYS HB2 H 2.51 0.02 1 172 . 28 LYS H H 8.67 0.02 1 173 . 28 LYS HA H 4.22 0.02 1 174 . 28 LYS HB2 H 1.78 0.02 1 175 . 28 LYS HB3 H 1.78 0.02 1 176 . 28 LYS HG2 H 1.33 0.02 1 177 . 28 LYS HG3 H 1.33 0.02 1 178 . 28 LYS HD2 H 1.51 0.02 1 179 . 28 LYS HD3 H 1.51 0.02 1 180 . 28 LYS HE2 H 2.97 0.02 1 181 . 28 LYS HE3 H 2.97 0.02 1 182 . 28 LYS HZ H 7.5 0.02 1 183 . 29 GLY H H 8.08 0.02 1 184 . 29 GLY HA2 H 3.91 0.02 1 185 . 29 GLY HA3 H 3.91 0.02 1 186 . 30 LEU H H 7.23 0.02 1 187 . 30 LEU HA H 4.32 0.02 1 188 . 30 LEU HB2 H 1.88 0.02 1 189 . 30 LEU HB3 H 1.88 0.02 1 190 . 30 LEU HG H 1.75 0.02 1 191 . 30 LEU HD1 H 0.8 0.02 2 192 . 30 LEU HD2 H 1.56 0.02 2 193 . 31 LYS H H 7.69 0.02 1 194 . 31 LYS HA H 3.84 0.02 1 195 . 31 LYS HB2 H 2.03 0.02 1 196 . 31 LYS HB3 H 2.26 0.02 1 197 . 31 LYS HG3 H 1.39 0.02 2 198 . 31 LYS HG2 H 1.28 0.02 2 199 . 31 LYS HD3 H 1.66 0.02 2 200 . 31 LYS HD2 H 1.6 0.02 2 201 . 31 LYS HE2 H 2.99 0.02 1 202 . 31 LYS HE3 H 2.99 0.02 1 203 . 31 LYS HZ H 7.5 0.02 1 204 . 32 ALA H H 7.99 0.02 1 205 . 32 ALA HA H 4.7 0.02 1 206 . 32 ALA HB H 1.13 0.02 1 207 . 33 ASP H H 8.31 0.02 1 208 . 33 ASP HA H 4.65 0.02 1 209 . 33 ASP HB3 H 3.23 0.02 2 210 . 33 ASP HB2 H 2.99 0.02 2 211 . 34 SER H H 7.96 0.02 1 212 . 34 SER HA H 4.63 0.02 1 213 . 34 SER HB3 H 4.03 0.02 2 214 . 34 SER HB2 H 3.97 0.02 2 215 . 35 GLY H H 8.72 0.02 1 216 . 35 GLY HA2 H 4.57 0.02 1 217 . 36 TYR H H 8.63 0.02 1 218 . 36 TYR HA H 4.87 0.02 1 219 . 36 TYR HB3 H 3.17 0.02 2 220 . 36 TYR HB2 H 3.02 0.02 2 221 . 36 TYR HD1 H 6.94 0.02 1 222 . 36 TYR HD2 H 6.94 0.02 1 223 . 36 TYR HE1 H 6.62 0.02 1 224 . 36 TYR HE2 H 6.62 0.02 1 225 . 37 CYS H H 9.69 0.02 1 226 . 37 CYS HA H 5.2 0.02 1 227 . 37 CYS HB3 H 3.01 0.02 2 228 . 37 CYS HB2 H 2.88 0.02 2 229 . 38 TRP H H 9.13 0.02 1 230 . 38 TRP HA H 5.27 0.02 1 231 . 38 TRP HB3 H 4.01 0.02 2 232 . 38 TRP HB2 H 3.02 0.02 2 233 . 38 TRP HD1 H 6.28 0.02 1 234 . 38 TRP HE1 H 9.99 0.02 1 235 . 38 TRP HE3 H 7.77 0.02 1 236 . 38 TRP HZ2 H 7.41 0.02 1 237 . 38 TRP HZ3 H 7.1 0.02 1 238 . 38 TRP HH2 H 7.16 0.02 1 239 . 39 GLY H H 8.4 0.02 1 240 . 39 GLY HA3 H 3.6 0.02 2 241 . 39 GLY HA2 H 3.4 0.02 2 242 . 40 TRP H H 6.27 0.02 1 243 . 40 TRP HA H 4.23 0.02 1 244 . 40 TRP HB3 H 3.24 0.02 1 245 . 40 TRP HB2 H 2.59 0.02 1 246 . 40 TRP HD1 H 7.84 0.02 1 247 . 40 TRP HE1 H 10.43 0.02 1 248 . 40 TRP HE3 H 7.35 0.02 1 249 . 40 TRP HZ2 H 7.35 0.02 1 250 . 40 TRP HZ3 H 7.00 0.02 1 251 . 40 TRP HH2 H 7.16 0.02 1 252 . 41 THR H H 7.12 0.02 1 253 . 41 THR HA H 4.57 0.02 1 254 . 41 THR HB H 4.48 0.02 1 255 . 41 THR HG2 H 1.24 0.02 1 256 . 42 LEU H H 7.97 0.02 1 257 . 42 LEU HA H 3.97 0.02 1 258 . 42 LEU HB3 H 1.82 0.02 2 259 . 42 LEU HB2 H 1.71 0.02 2 260 . 42 LEU HG H 1.45 0.02 1 261 . 42 LEU HD2 H 0.76 0.02 2 262 . 42 LEU HD1 H 0.48 0.02 2 263 . 43 SER H H 7.53 0.02 1 264 . 43 SER HA H 5.53 0.02 1 265 . 43 SER HB3 H 3.84 0.02 2 266 . 43 SER HB2 H 3.75 0.02 2 267 . 44 CYS H H 8.92 0.02 1 268 . 44 CYS HA H 5.37 0.02 1 269 . 44 CYS HB3 H 2.75 0.02 1 270 . 44 CYS HB2 H 2.48 0.02 1 271 . 45 TYR H H 9.23 0.02 1 272 . 45 TYR HA H 4.28 0.02 1 273 . 45 TYR HB3 H 2.17 0.02 2 274 . 45 TYR HB2 H 2.02 0.02 2 275 . 45 TYR HD1 H 5.49 0.02 1 276 . 45 TYR HD2 H 5.49 0.02 1 277 . 45 TYR HE1 H 6.22 0.02 1 278 . 45 TYR HE2 H 6.22 0.02 1 279 . 46 CYS H H 8.11 0.02 1 280 . 46 CYS HA H 5.36 0.02 1 281 . 46 CYS HB2 H 2.86 0.02 1 282 . 46 CYS HB3 H 2.26 0.02 1 283 . 47 GLN H H 8.56 0.02 1 284 . 47 GLN HA H 4.74 0.02 1 285 . 47 GLN HB2 H 1.92 0.02 1 286 . 47 GLN HB3 H 1.92 0.02 1 287 . 47 GLN HG3 H 2.14 0.02 2 288 . 47 GLN HG2 H 2.08 0.02 2 289 . 48 GLY H H 8.77 0.02 1 290 . 48 GLY HA3 H 4.05 0.02 2 291 . 48 GLY HA2 H 3.54 0.02 2 292 . 49 LEU H H 8.72 0.02 1 293 . 49 LEU HA H 3.89 0.02 1 294 . 49 LEU HB2 H 1.55 0.02 1 295 . 49 LEU HB3 H 1.55 0.02 1 296 . 49 LEU HG H 1.19 0.02 1 297 . 49 LEU HD2 H 0.75 0.02 1 298 . 49 LEU HD1 H 0.31 0.02 1 299 . 50 PRO HA H 4.38 0.02 1 300 . 50 PRO HB2 H 1.89 0.02 2 301 . 50 PRO HB3 H 2.32 0.02 2 302 . 50 PRO HG2 H 2.01 0.02 1 303 . 50 PRO HG3 H 2.01 0.02 1 304 . 50 PRO HD2 H 3.38 0.02 1 305 . 50 PRO HD3 H 3.38 0.02 1 306 . 51 ASP H H 8.23 0.02 1 307 . 51 ASP HA H 4.18 0.02 1 308 . 51 ASP HB3 H 2.57 0.02 1 309 . 51 ASP HB2 H 2.42 0.02 1 310 . 52 ASN H H 7.77 0.02 1 311 . 52 ASN HA H 4.61 0.02 1 312 . 52 ASN HB3 H 3.08 0.02 1 313 . 52 ASN HB2 H 2.65 0.02 1 314 . 52 ASN HD22 H 7.5 0.02 2 315 . 52 ASN HD21 H 6.66 0.02 2 316 . 53 ALA H H 7.68 0.02 1 317 . 53 ALA HA H 4.04 0.02 1 318 . 53 ALA HB H 1.31 0.02 1 319 . 54 ARG H H 8.27 0.02 1 320 . 54 ARG HA H 4.28 0.02 1 321 . 54 ARG HB3 H 1.74 0.02 2 322 . 54 ARG HB2 H 1.65 0.02 2 323 . 54 ARG HG2 H 1.41 0.02 2 324 . 54 ARG HG3 H 1.65 0.02 2 325 . 54 ARG HD2 H 3.07 0.02 1 326 . 54 ARG HD3 H 3.07 0.02 1 327 . 54 ARG HE H 6.95 0.02 1 328 . 55 ILE H H 7.6 0.02 1 329 . 55 ILE HA H 5.12 0.02 1 330 . 55 ILE HB H 1.74 0.02 1 331 . 55 ILE HG2 H 0.76 0.02 1 332 . 55 ILE HG12 H 1.11 0.02 1 333 . 55 ILE HG13 H 1.11 0.02 1 334 . 55 ILE HD1 H 0.3 0.02 1 335 . 56 LYS H H 8.57 0.02 1 336 . 56 LYS HA H 4.01 0.02 1 337 . 56 LYS HB2 H 2.13 0.02 1 338 . 56 LYS HB3 H 2.13 0.02 1 339 . 56 LYS HG2 H 1.41 0.02 1 340 . 56 LYS HG3 H 1.41 0.02 1 341 . 56 LYS HD3 H 1.32 0.02 2 342 . 56 LYS HD2 H 1.25 0.02 2 343 . 56 LYS HE2 H 2.93 0.02 1 344 . 56 LYS HE3 H 2.93 0.02 1 345 . 56 LYS HZ H 7.51 0.02 1 346 . 57 ARG H H 9.27 0.02 1 347 . 57 ARG HA H 4.57 0.02 1 348 . 57 ARG HB2 H 1.7 0.02 1 349 . 57 ARG HB3 H 1.7 0.02 1 350 . 57 ARG HG3 H 1.91 0.02 2 351 . 57 ARG HG2 H 1.59 0.02 2 352 . 57 ARG HD2 H 3.15 0.02 1 353 . 57 ARG HD3 H 3.15 0.02 1 354 . 57 ARG HE H 7.34 0.02 1 355 . 58 SER H H 8.15 0.02 1 356 . 58 SER HA H 4.48 0.02 1 357 . 58 SER HB2 H 3.88 0.02 1 358 . 58 SER HB3 H 3.88 0.02 1 359 . 59 GLY H H 8.38 0.02 1 360 . 59 GLY HA3 H 4.14 0.02 2 361 . 59 GLY HA2 H 3.95 0.02 2 362 . 60 ARG H H 8.42 0.02 1 363 . 60 ARG HA H 4.45 0.02 1 364 . 60 ARG HB2 H 1.74 0.02 2 365 . 60 ARG HB3 H 1.81 0.02 2 366 . 60 ARG HG2 H 1.64 0.02 1 367 . 60 ARG HG3 H 1.64 0.02 1 368 . 60 ARG HD2 H 3.18 0.02 1 369 . 60 ARG HD3 H 3.18 0.02 1 370 . 60 ARG HE H 7.21 0.02 1 371 . 61 CYS H H 8.44 0.02 1 372 . 61 CYS HA H 4.82 0.02 1 373 . 61 CYS HB3 H 3.64 0.02 2 374 . 61 CYS HB2 H 2.75 0.02 2 375 . 62 ARG H H 9.07 0.02 1 376 . 62 ARG HA H 4.42 0.02 1 377 . 62 ARG HB2 H 2.15 0.02 1 378 . 62 ARG HB3 H 1.97 0.02 1 379 . 62 ARG HG3 H 1.86 0.02 2 380 . 62 ARG HG2 H 1.53 0.02 2 381 . 62 ARG HD2 H 3.18 0.02 1 382 . 62 ARG HD3 H 3.18 0.02 1 383 . 62 ARG HE H 7.28 0.02 1 384 . 63 ALA H H 7.34 0.02 1 385 . 63 ALA HA H 3.94 0.02 1 386 . 63 ALA HB H 1.13 0.02 1 stop_ save_