data_4812 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for Weak Toxin WTX from Naja kaouthia venom ; _BMRB_accession_number 4812 _BMRB_flat_file_name bmr4812.str _Entry_type original _Submission_date 2000-08-24 _Accession_date 2000-08-24 _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 Eletsky Alexander V. . 2 Arseniev Alexander S. . 3 Maslennikov Innokenty V. . 4 Kukhtina Victoria V. . 5 Utkin Yuri N. . 6 Tsetlin Victor I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 815 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-13 original author . stop_ _Original_release_date 2000-11-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Conformational Heterogeneity of a Weak Toxin from Naja kaouthia venom ; _Citation_status submitted _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 Eletsky Alexander V. . 2 Arseniev Alexander S. . 3 Maslennikov Innokenty V. . 4 Kukhtina Victoria V. . 5 Utkin Yuri N. . 6 Tsetlin Victor I. . stop_ _Journal_abbreviation 'Boorg. Khim.' _Journal_name_full 'Russian Journal of Bioorganic Chemistry' _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 'cis-trans isomerism.' 'conformational heterogeneity' NMR proteins 'secondary structure' 'weak toxins' stop_ save_ ################################## # Molecular system description # ################################## save_system_WTX _Saveframe_category molecular_system _Mol_system_name 'weak toxin WTX' _Abbreviation_common WTX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label tWTX $WTX cWTX $WTX stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bond' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WTX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WTX _Abbreviation_common WTX _Molecular_mass 7615 _Mol_thiol_state 'all disulfide bond' _Details ; Arg32-Pro33 peptide bond is involved in cis-trans isomerization. tWTX has trans configuration of this peptide bond, cWTX has cis configuration of this peptide bond. ; ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; LTCLNCPEMFCGKFQICRNG EKICFKKLHQRRPLSWRYIR GCADTCPVGKPYEMIECCST DKCNR ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 THR 3 CYS 4 LEU 5 ASN 6 CYS 7 PRO 8 GLU 9 MET 10 PHE 11 CYS 12 GLY 13 LYS 14 PHE 15 GLN 16 ILE 17 CYS 18 ARG 19 ASN 20 GLY 21 GLU 22 LYS 23 ILE 24 CYS 25 PHE 26 LYS 27 LYS 28 LEU 29 HIS 30 GLN 31 ARG 32 ARG 33 PRO 34 LEU 35 SER 36 TRP 37 ARG 38 TYR 39 ILE 40 ARG 41 GLY 42 CYS 43 ALA 44 ASP 45 THR 46 CYS 47 PRO 48 VAL 49 GLY 50 LYS 51 PRO 52 TYR 53 GLU 54 MET 55 ILE 56 GLU 57 CYS 58 CYS 59 SER 60 THR 61 ASP 62 LYS 63 CYS 64 ASN 65 ARG 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 SWISS-PROT P82935 'Weak tryptophan-containing neurotoxin (WTX)' 100.00 65 100.00 100.00 1.21e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $WTX 'monocled cobra' 8649 Eukaryota Metazoa Naja kaouthia venom 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 $WTX 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_s1 _Saveframe_category sample _Sample_type solution _Details ; The two forms of the protein are in 1:1 molar ratio, i.e. tWTx 0.55mM and cWTX 0.55mM ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WTX 1.10 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.9 0.1 n/a temperature 313 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details 'chemical shift reference is 4.65ppm for water at 40 degree C' 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 H2O H 1 proton ppm 4.65 internal direct cylindrical internal parallel_to_Bo 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_cWTX_shift_set _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $s1 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name cWTX _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 LEU HA H 4.25 0.005 1 2 . 1 LEU HB2 H 1.53 0.005 1 3 . 1 LEU HB3 H 1.53 0.005 1 4 . 1 LEU HG H 1.53 0.005 1 5 . 1 LEU HD1 H 0.78 0.005 1 6 . 1 LEU HD2 H 0.78 0.005 1 7 . 2 THR H H 8.17 0.005 1 8 . 2 THR HA H 5.20 0.005 1 9 . 2 THR HB H 3.71 0.005 1 10 . 2 THR HG2 H 1.01 0.005 1 11 . 3 CYS H H 8.63 0.005 1 12 . 3 CYS HA H 5.12 0.005 1 13 . 3 CYS HB2 H 2.63 0.005 2 14 . 3 CYS HB3 H 2.89 0.005 2 15 . 4 LEU H H 9.19 0.005 1 16 . 4 LEU HA H 4.80 0.005 1 17 . 4 LEU HB2 H 1.53 0.005 1 18 . 4 LEU HB3 H 1.53 0.005 1 19 . 4 LEU HG H 1.54 0.005 1 20 . 4 LEU HD1 H 0.84 0.005 2 21 . 4 LEU HD2 H 0.89 0.005 2 22 . 5 ASN H H 8.59 0.005 1 23 . 5 ASN HA H 4.78 0.005 1 24 . 5 ASN HB2 H 2.31 0.005 2 25 . 5 ASN HB3 H 3.01 0.005 2 26 . 5 ASN HD21 H 6.42 0.005 2 27 . 5 ASN HD22 H 7.29 0.005 2 28 . 6 CYS H H 7.16 0.005 1 29 . 6 CYS HA H 5.21 0.005 1 30 . 6 CYS HB2 H 3.51 0.005 2 31 . 6 CYS HB3 H 3.82 0.005 2 32 . 7 PRO HA H 5.04 0.005 1 33 . 7 PRO HB2 H 2.13 0.005 2 34 . 7 PRO HB3 H 2.30 0.005 2 35 . 7 PRO HD2 H 3.90 0.005 2 36 . 8 GLU H H 7.61 0.005 1 37 . 8 GLU HA H 4.60 0.005 1 38 . 8 GLU HB2 H 1.97 0.005 2 39 . 8 GLU HB3 H 2.36 0.005 2 40 . 8 GLU HG2 H 2.49 0.005 2 41 . 8 GLU HG3 H 2.91 0.005 2 42 . 9 MET H H 9.06 0.005 1 43 . 9 MET HA H 3.92 0.005 1 44 . 9 MET HB2 H 1.97 0.005 1 45 . 9 MET HB3 H 1.97 0.005 1 46 . 9 MET HG2 H 2.07 0.005 2 47 . 9 MET HG3 H 2.13 0.005 2 48 . 9 MET HE H 2.04 0.005 1 49 . 10 PHE H H 7.94 0.005 1 50 . 10 PHE HA H 4.93 0.005 1 51 . 10 PHE HB2 H 2.89 0.005 2 52 . 10 PHE HB3 H 3.14 0.005 2 53 . 10 PHE HD1 H 7.29 0.005 1 54 . 10 PHE HD2 H 7.29 0.005 1 55 . 10 PHE HE1 H 7.37 0.005 1 56 . 10 PHE HE2 H 7.37 0.005 1 57 . 10 PHE HZ H 7.43 0.005 1 58 . 11 CYS H H 8.09 0.005 1 59 . 11 CYS HA H 4.82 0.005 1 60 . 11 CYS HB2 H 3.37 0.005 2 61 . 11 CYS HB3 H 3.97 0.005 2 62 . 12 GLY H H 8.69 0.005 1 63 . 12 GLY HA2 H 3.66 0.005 2 64 . 12 GLY HA3 H 4.59 0.005 2 65 . 13 LYS H H 6.99 0.005 1 66 . 13 LYS HA H 4.35 0.005 1 67 . 13 LYS HB2 H 1.61 0.005 2 68 . 13 LYS HB3 H 1.85 0.005 2 69 . 13 LYS HG2 H 1.49 0.005 1 70 . 13 LYS HG3 H 1.49 0.005 1 71 . 13 LYS HD2 H 1.69 0.005 1 72 . 13 LYS HD3 H 1.69 0.005 1 73 . 13 LYS HE2 H 3.05 0.005 1 74 . 13 LYS HE3 H 3.05 0.005 1 75 . 14 PHE H H 7.80 0.005 1 76 . 14 PHE HA H 5.32 0.005 1 77 . 14 PHE HB2 H 2.64 0.005 2 78 . 14 PHE HB3 H 2.80 0.005 2 79 . 14 PHE HD1 H 7.05 0.005 1 80 . 14 PHE HD2 H 7.05 0.005 1 81 . 14 PHE HE1 H 7.39 0.005 1 82 . 14 PHE HE2 H 7.39 0.005 1 83 . 14 PHE HZ H 7.40 0.005 1 84 . 15 GLN H H 9.03 0.005 1 85 . 15 GLN HA H 4.77 0.005 1 86 . 15 GLN HB2 H 1.97 0.005 2 87 . 15 GLN HB3 H 2.05 0.005 2 88 . 15 GLN HG2 H 2.14 0.005 2 89 . 15 GLN HG3 H 2.30 0.005 2 90 . 15 GLN HE21 H 6.99 0.005 2 91 . 15 GLN HE22 H 7.30 0.005 2 92 . 16 ILE H H 8.75 0.005 1 93 . 16 ILE HA H 4.38 0.005 1 94 . 16 ILE HB H 1.82 0.005 1 95 . 16 ILE HG12 H 1.27 0.005 2 96 . 16 ILE HG13 H 1.72 0.005 2 97 . 16 ILE HG2 H 1.00 0.005 1 98 . 16 ILE HD1 H 0.97 0.005 1 99 . 17 CYS H H 8.93 0.005 1 100 . 17 CYS HA H 4.81 0.005 1 101 . 17 CYS HB2 H 2.81 0.005 2 102 . 17 CYS HB3 H 3.65 0.005 2 103 . 18 ARG H H 8.38 0.005 1 104 . 18 ARG HA H 4.49 0.005 1 105 . 18 ARG HB2 H 1.70 0.005 2 106 . 18 ARG HB3 H 1.97 0.005 2 107 . 18 ARG HG2 H 1.76 0.005 1 108 . 18 ARG HG3 H 1.76 0.005 1 109 . 18 ARG HD2 H 3.27 0.005 1 110 . 18 ARG HD3 H 3.27 0.005 1 111 . 18 ARG HE H 7.18 0.005 1 112 . 19 ASN H H 8.77 0.005 1 113 . 19 ASN HA H 4.48 0.005 1 114 . 19 ASN HB2 H 2.83 0.005 1 115 . 19 ASN HB3 H 2.83 0.005 1 116 . 19 ASN HD21 H 6.96 0.005 2 117 . 19 ASN HD22 H 7.62 0.005 2 118 . 20 GLY H H 8.76 0.005 1 119 . 20 GLY HA2 H 3.70 0.005 2 120 . 20 GLY HA3 H 4.25 0.005 2 121 . 21 GLU H H 7.94 0.005 1 122 . 21 GLU HA H 4.26 0.005 1 123 . 21 GLU HB2 H 2.46 0.005 1 124 . 21 GLU HB3 H 2.46 0.005 1 125 . 21 GLU HG2 H 1.80 0.005 2 126 . 21 GLU HG3 H 2.15 0.005 2 127 . 22 LYS H H 7.61 0.005 1 128 . 22 LYS HA H 4.52 0.005 1 129 . 22 LYS HB2 H 1.82 0.005 1 130 . 22 LYS HB3 H 1.82 0.005 1 131 . 22 LYS HG2 H 1.47 0.005 1 132 . 22 LYS HG3 H 1.47 0.005 1 133 . 22 LYS HD2 H 1.76 0.005 1 134 . 22 LYS HD3 H 1.76 0.005 1 135 . 22 LYS HE2 H 3.09 0.005 1 136 . 22 LYS HE3 H 3.09 0.005 1 137 . 22 LYS HZ H 7.53 0.005 1 138 . 23 ILE H H 8.13 0.005 1 139 . 23 ILE HA H 4.74 0.005 1 140 . 23 ILE HB H 1.89 0.005 1 141 . 23 ILE HG12 H 1.06 0.005 2 142 . 23 ILE HG13 H 1.27 0.005 2 143 . 23 ILE HG2 H 0.90 0.005 1 144 . 23 ILE HD1 H 0.83 0.005 1 145 . 24 CYS H H 9.18 0.005 1 146 . 24 CYS HA H 5.97 0.005 1 147 . 24 CYS HB2 H 2.98 0.005 1 148 . 24 CYS HB3 H 2.98 0.005 1 149 . 25 PHE H H 8.93 0.005 1 150 . 25 PHE HA H 6.29 0.005 1 151 . 25 PHE HB2 H 2.82 0.005 2 152 . 25 PHE HB3 H 3.09 0.005 2 153 . 25 PHE HD1 H 6.83 0.005 1 154 . 25 PHE HD2 H 6.83 0.005 1 155 . 25 PHE HE1 H 7.08 0.005 1 156 . 25 PHE HE2 H 7.08 0.005 1 157 . 25 PHE HZ H 7.22 0.005 1 158 . 26 LYS H H 9.06 0.005 1 159 . 26 LYS HA H 5.13 0.005 1 160 . 26 LYS HB2 H 1.70 0.005 1 161 . 26 LYS HB3 H 1.70 0.005 1 162 . 26 LYS HG2 H 0.99 0.005 2 163 . 26 LYS HG3 H 1.53 0.005 2 164 . 26 LYS HD2 H 0.76 0.005 2 165 . 26 LYS HD3 H 1.12 0.005 2 166 . 26 LYS HE2 H 2.12 0.005 2 167 . 26 LYS HE3 H 2.39 0.005 2 168 . 27 LYS H H 9.45 0.005 1 169 . 27 LYS HA H 5.23 0.005 1 170 . 27 LYS HB2 H 1.96 0.005 1 171 . 27 LYS HB3 H 1.96 0.005 1 172 . 27 LYS HG2 H 1.43 0.005 1 173 . 27 LYS HG3 H 1.43 0.005 1 174 . 27 LYS HD2 H 1.60 0.005 1 175 . 27 LYS HD3 H 1.60 0.005 1 176 . 27 LYS HE2 H 2.81 0.005 1 177 . 27 LYS HE3 H 2.81 0.005 1 178 . 28 LEU H H 9.01 0.005 1 179 . 28 LEU HA H 4.54 0.005 1 180 . 28 LEU HB2 H 1.66 0.005 2 181 . 28 LEU HB3 H 1.85 0.005 2 182 . 28 LEU HG H 1.51 0.005 1 183 . 28 LEU HD1 H 0.83 0.005 2 184 . 28 LEU HD2 H 0.88 0.005 2 185 . 29 HIS H H 9.01 0.005 1 186 . 29 HIS HA H 4.75 0.005 1 187 . 29 HIS HB2 H 2.94 0.005 2 188 . 29 HIS HB3 H 3.14 0.005 2 189 . 29 HIS HD2 H 7.17 0.005 1 190 . 29 HIS HE1 H 8.61 0.005 1 191 . 30 GLN H H 8.45 0.005 1 192 . 30 GLN HA H 4.38 0.005 1 193 . 30 GLN HB2 H 1.90 0.005 2 194 . 30 GLN HB3 H 2.00 0.005 2 195 . 30 GLN HG2 H 2.15 0.005 2 196 . 30 GLN HG3 H 2.22 0.005 2 197 . 31 ARG H H 8.34 0.005 1 198 . 31 ARG HA H 4.42 0.005 1 199 . 31 ARG HB2 H 1.87 0.005 2 200 . 31 ARG HB3 H 1.94 0.005 2 201 . 31 ARG HG2 H 1.66 0.005 1 202 . 31 ARG HG3 H 1.66 0.005 1 203 . 31 ARG HD2 H 3.25 0.005 1 204 . 31 ARG HD3 H 3.25 0.005 1 205 . 32 ARG H H 7.68 0.005 1 206 . 32 ARG HA H 4.31 0.005 1 207 . 32 ARG HB2 H 1.66 0.005 1 208 . 32 ARG HB3 H 1.66 0.005 1 209 . 32 ARG HG2 H 1.53 0.005 2 210 . 32 ARG HG3 H 1.70 0.005 2 211 . 32 ARG HD2 H 3.19 0.005 1 212 . 32 ARG HD3 H 3.19 0.005 1 213 . 32 ARG HE H 7.18 0.005 1 214 . 33 PRO HA H 4.53 0.005 1 215 . 33 PRO HB2 H 2.14 0.005 2 216 . 33 PRO HB3 H 2.33 0.005 2 217 . 33 PRO HG2 H 1.45 0.005 2 218 . 33 PRO HG3 H 1.70 0.005 2 219 . 33 PRO HD2 H 2.81 0.005 2 220 . 33 PRO HD3 H 3.19 0.005 2 221 . 34 LEU H H 8.48 0.005 1 222 . 34 LEU HA H 4.18 0.005 1 223 . 34 LEU HB2 H 1.59 0.005 2 224 . 34 LEU HB3 H 1.72 0.005 2 225 . 34 LEU HG H 1.59 0.005 1 226 . 34 LEU HD1 H 0.91 0.005 1 227 . 34 LEU HD2 H 0.91 0.005 1 228 . 35 SER H H 7.89 0.005 1 229 . 35 SER HA H 4.32 0.005 1 230 . 35 SER HB2 H 3.96 0.005 2 231 . 35 SER HB3 H 4.05 0.005 2 232 . 36 TRP H H 8.19 0.005 1 233 . 36 TRP HA H 4.69 0.005 1 234 . 36 TRP HB2 H 3.20 0.005 1 235 . 36 TRP HB3 H 3.20 0.005 1 236 . 36 TRP HD1 H 7.21 0.005 1 237 . 36 TRP HE1 H 9.97 0.005 1 238 . 36 TRP HE3 H 7.42 0.005 1 239 . 36 TRP HZ2 H 7.52 0.005 1 240 . 36 TRP HZ3 H 7.14 0.005 1 241 . 36 TRP HH2 H 7.28 0.005 1 242 . 37 ARG H H 7.56 0.005 1 243 . 37 ARG HA H 4.46 0.005 1 244 . 37 ARG HB2 H 1.56 0.005 1 245 . 37 ARG HB3 H 1.56 0.005 1 246 . 37 ARG HG2 H 1.48 0.005 1 247 . 37 ARG HG3 H 1.48 0.005 1 248 . 38 TYR H H 8.90 0.005 1 249 . 38 TYR HA H 5.52 0.005 1 250 . 38 TYR HB2 H 2.54 0.005 2 251 . 38 TYR HB3 H 2.90 0.005 2 252 . 38 TYR HD1 H 6.85 0.005 1 253 . 38 TYR HD2 H 6.85 0.005 1 254 . 38 TYR HE1 H 6.92 0.005 1 255 . 38 TYR HE2 H 6.92 0.005 1 256 . 39 ILE H H 9.05 0.005 1 257 . 39 ILE HA H 4.29 0.005 1 258 . 39 ILE HB H 1.71 0.005 1 259 . 39 ILE HG12 H 1.20 0.005 2 260 . 39 ILE HG13 H 1.61 0.005 2 261 . 39 ILE HG2 H 1.06 0.005 1 262 . 39 ILE HD1 H 0.79 0.005 1 263 . 40 ARG H H 8.37 0.005 1 264 . 40 ARG HA H 4.81 0.005 1 265 . 40 ARG HB2 H 1.34 0.005 2 266 . 40 ARG HB3 H 1.42 0.005 2 267 . 40 ARG HG2 H 1.43 0.005 2 268 . 40 ARG HG3 H 1.74 0.005 2 269 . 40 ARG HD2 H 3.19 0.005 1 270 . 40 ARG HD3 H 3.19 0.005 1 271 . 40 ARG HE H 6.61 0.005 1 272 . 41 GLY H H 6.27 0.005 1 273 . 41 GLY HA2 H 3.89 0.005 2 274 . 41 GLY HA3 H 4.00 0.005 2 275 . 42 CYS H H 8.14 0.005 1 276 . 42 CYS HA H 5.74 0.005 1 277 . 42 CYS HB2 H 2.78 0.005 2 278 . 42 CYS HB3 H 3.25 0.005 2 279 . 43 ALA H H 9.47 0.005 1 280 . 43 ALA HA H 4.78 0.005 1 281 . 43 ALA HB H 1.55 0.005 1 282 . 44 ASP H H 9.02 0.005 1 283 . 44 ASP HA H 4.88 0.005 1 284 . 44 ASP HB2 H 2.97 0.005 1 285 . 44 ASP HB3 H 2.97 0.005 1 286 . 45 THR H H 7.38 0.005 1 287 . 45 THR HA H 4.41 0.005 1 288 . 45 THR HB H 4.07 0.005 1 289 . 45 THR HG2 H 1.10 0.005 1 290 . 46 CYS H H 8.81 0.005 1 291 . 46 CYS HA H 4.72 0.005 1 292 . 46 CYS HB2 H 2.95 0.005 2 293 . 46 CYS HB3 H 3.06 0.005 2 294 . 47 PRO HA H 4.25 0.005 1 295 . 47 PRO HB2 H 1.55 0.005 2 296 . 47 PRO HB3 H 2.00 0.005 2 297 . 47 PRO HG2 H 1.14 0.005 2 298 . 47 PRO HG3 H 1.23 0.005 2 299 . 47 PRO HD2 H 3.33 0.005 2 300 . 47 PRO HD3 H 3.64 0.005 2 301 . 48 VAL H H 7.83 0.005 1 302 . 48 VAL HA H 4.07 0.005 1 303 . 48 VAL HB H 1.97 0.005 1 304 . 48 VAL HG1 H 0.94 0.005 1 305 . 48 VAL HG2 H 0.94 0.005 1 306 . 49 GLY H H 8.32 0.005 1 307 . 49 GLY HA2 H 3.76 0.005 2 308 . 49 GLY HA3 H 4.26 0.005 2 309 . 50 LYS H H 8.39 0.005 1 310 . 50 LYS HA H 4.60 0.005 1 311 . 50 LYS HB2 H 1.19 0.005 1 312 . 50 LYS HB3 H 1.19 0.005 1 313 . 50 LYS HG2 H 1.65 0.005 1 314 . 50 LYS HG3 H 1.65 0.005 1 315 . 50 LYS HD2 H 1.51 0.005 2 316 . 50 LYS HD3 H 1.70 0.005 2 317 . 51 PRO HA H 4.33 0.005 1 318 . 51 PRO HB2 H 1.97 0.005 2 319 . 51 PRO HB3 H 2.40 0.005 2 320 . 51 PRO HG2 H 2.13 0.005 2 321 . 51 PRO HG3 H 2.21 0.005 2 322 . 51 PRO HD2 H 3.71 0.005 2 323 . 51 PRO HD3 H 3.92 0.005 2 324 . 52 TYR H H 7.15 0.005 1 325 . 52 TYR HA H 4.52 0.005 1 326 . 52 TYR HB2 H 3.08 0.005 2 327 . 52 TYR HB3 H 3.34 0.005 2 328 . 52 TYR HD1 H 6.88 0.005 1 329 . 52 TYR HD2 H 6.88 0.005 1 330 . 52 TYR HE1 H 7.10 0.005 1 331 . 52 TYR HE2 H 7.10 0.005 1 332 . 53 GLU H H 7.61 0.005 1 333 . 53 GLU HA H 4.42 0.005 1 334 . 53 GLU HB2 H 2.12 0.005 1 335 . 53 GLU HB3 H 2.12 0.005 1 336 . 53 GLU HG2 H 1.97 0.005 2 337 . 53 GLU HG3 H 2.23 0.005 2 338 . 54 MET H H 8.08 0.005 1 339 . 54 MET HA H 4.34 0.005 1 340 . 54 MET HB2 H 2.15 0.005 2 341 . 54 MET HB3 H 2.23 0.005 2 342 . 54 MET HG2 H 2.59 0.005 2 343 . 54 MET HG3 H 2.70 0.005 2 344 . 54 MET HE H 2.75 0.005 1 345 . 55 ILE H H 8.37 0.005 1 346 . 55 ILE HA H 4.55 0.005 1 347 . 55 ILE HB H 1.71 0.005 1 348 . 55 ILE HG12 H 0.93 0.005 2 349 . 55 ILE HG13 H 1.61 0.005 2 350 . 55 ILE HG2 H 0.92 0.005 1 351 . 55 ILE HD1 H 0.71 0.005 1 352 . 56 GLU H H 8.97 0.005 1 353 . 56 GLU HA H 4.86 0.005 1 354 . 56 GLU HB2 H 2.06 0.005 2 355 . 56 GLU HB3 H 2.13 0.005 2 356 . 56 GLU HG2 H 2.27 0.005 2 357 . 56 GLU HG3 H 2.51 0.005 2 358 . 57 CYS H H 8.99 0.005 1 359 . 57 CYS HA H 5.51 0.005 1 360 . 57 CYS HB2 H 2.99 0.005 2 361 . 57 CYS HB3 H 3.75 0.005 2 362 . 58 CYS H H 9.32 0.005 1 363 . 58 CYS HA H 5.16 0.005 1 364 . 58 CYS HB2 H 3.53 0.005 2 365 . 58 CYS HB3 H 3.62 0.005 2 366 . 59 SER H H 9.05 0.005 1 367 . 59 SER HA H 5.08 0.005 1 368 . 59 SER HB2 H 4.02 0.005 2 369 . 59 SER HB3 H 4.20 0.005 2 370 . 60 THR H H 7.59 0.005 1 371 . 60 THR HA H 4.73 0.005 1 372 . 60 THR HB H 4.34 0.005 1 373 . 60 THR HG2 H 1.22 0.005 1 374 . 61 ASP H H 8.28 0.005 1 375 . 61 ASP HA H 4.82 0.005 1 376 . 61 ASP HB2 H 2.36 0.005 2 377 . 61 ASP HB3 H 2.57 0.005 2 378 . 62 LYS H H 9.47 0.005 1 379 . 62 LYS HA H 3.42 0.005 1 380 . 62 LYS HB2 H 1.80 0.005 2 381 . 62 LYS HB3 H 1.88 0.005 2 382 . 62 LYS HG2 H 0.68 0.005 2 383 . 62 LYS HG3 H 1.04 0.005 2 384 . 62 LYS HD2 H 1.27 0.005 1 385 . 62 LYS HD3 H 1.27 0.005 1 386 . 62 LYS HE2 H 2.36 0.005 1 387 . 62 LYS HE3 H 2.36 0.005 1 388 . 62 LYS HZ H 7.05 0.005 1 389 . 63 CYS H H 7.74 0.005 1 390 . 63 CYS HA H 4.41 0.005 1 391 . 63 CYS HB2 H 3.34 0.005 2 392 . 63 CYS HB3 H 3.75 0.005 2 393 . 64 ASN H H 9.28 0.005 1 394 . 64 ASN HA H 4.67 0.005 1 395 . 64 ASN HB2 H 2.17 0.005 2 396 . 64 ASN HB3 H 2.57 0.005 2 397 . 64 ASN HD21 H 7.75 0.005 2 398 . 64 ASN HD22 H 7.82 0.005 2 399 . 65 ARG H H 7.42 0.005 1 400 . 65 ARG HA H 3.74 0.005 1 401 . 65 ARG HB2 H 1.75 0.005 2 402 . 65 ARG HB3 H 1.82 0.005 2 403 . 65 ARG HG2 H 1.67 0.005 2 404 . 65 ARG HG3 H 1.80 0.005 2 405 . 65 ARG HD2 H 3.32 0.005 1 406 . 65 ARG HD3 H 3.32 0.005 1 407 . 65 ARG HE H 7.26 0.005 1 stop_ save_ save_tWTX_shift_set _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $s1 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name tWTX _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 LEU HA H 4.25 0.005 1 2 . 1 LEU HB2 H 1.53 0.005 1 3 . 1 LEU HB3 H 1.53 0.005 1 4 . 1 LEU HG H 1.53 0.005 1 5 . 1 LEU HD1 H 0.78 0.005 1 6 . 1 LEU HD2 H 0.78 0.005 1 7 . 2 THR H H 8.17 0.005 1 8 . 2 THR HA H 5.20 0.005 1 9 . 2 THR HB H 3.71 0.005 1 10 . 2 THR HG2 H 1.01 0.005 1 11 . 3 CYS H H 8.63 0.005 1 12 . 3 CYS HA H 5.12 0.005 1 13 . 3 CYS HB2 H 2.63 0.005 2 14 . 3 CYS HB3 H 2.89 0.005 2 15 . 4 LEU H H 9.16 0.005 1 16 . 4 LEU HA H 4.78 0.005 1 17 . 4 LEU HB2 H 1.51 0.005 1 18 . 4 LEU HB3 H 1.51 0.005 1 19 . 4 LEU HG H 1.55 0.005 1 20 . 4 LEU HD1 H 0.84 0.005 2 21 . 4 LEU HD2 H 0.89 0.005 2 22 . 5 ASN H H 8.57 0.005 1 23 . 5 ASN HA H 4.76 0.005 1 24 . 5 ASN HB2 H 2.31 0.005 2 25 . 5 ASN HB3 H 3.01 0.005 2 26 . 5 ASN HD21 H 6.42 0.005 2 27 . 5 ASN HD22 H 7.29 0.005 2 28 . 6 CYS H H 7.13 0.005 1 29 . 6 CYS HA H 5.13 0.005 1 30 . 6 CYS HB2 H 3.47 0.005 2 31 . 6 CYS HB3 H 3.73 0.005 2 32 . 7 PRO HA H 4.92 0.005 1 33 . 7 PRO HB2 H 1.92 0.005 2 34 . 7 PRO HB3 H 2.05 0.005 2 35 . 8 GLU H H 7.52 0.005 1 36 . 8 GLU HA H 4.73 0.005 1 37 . 8 GLU HB2 H 1.93 0.005 2 38 . 8 GLU HB3 H 2.36 0.005 2 39 . 8 GLU HG2 H 2.44 0.005 2 40 . 8 GLU HG3 H 2.93 0.005 2 41 . 9 MET H H 8.97 0.005 1 42 . 9 MET HA H 3.82 0.005 1 43 . 9 MET HB2 H 1.95 0.005 1 44 . 9 MET HB3 H 1.95 0.005 1 45 . 9 MET HG2 H 2.06 0.005 2 46 . 9 MET HG3 H 2.14 0.005 2 47 . 9 MET HE H 1.96 0.005 1 48 . 10 PHE H H 7.92 0.005 1 49 . 10 PHE HA H 4.91 0.005 1 50 . 10 PHE HB2 H 2.88 0.005 2 51 . 10 PHE HB3 H 3.12 0.005 2 52 . 10 PHE HD1 H 7.29 0.005 1 53 . 10 PHE HD2 H 7.29 0.005 1 54 . 10 PHE HE1 H 7.37 0.005 1 55 . 10 PHE HE2 H 7.37 0.005 1 56 . 10 PHE HZ H 7.43 0.005 1 57 . 11 CYS H H 8.09 0.005 1 58 . 11 CYS HA H 4.82 0.005 1 59 . 11 CYS HB2 H 3.37 0.005 2 60 . 11 CYS HB3 H 3.97 0.005 2 61 . 12 GLY H H 8.69 0.005 1 62 . 12 GLY HA2 H 3.66 0.005 2 63 . 12 GLY HA3 H 4.59 0.005 2 64 . 13 LYS H H 6.96 0.005 1 65 . 13 LYS HA H 4.34 0.005 1 66 . 13 LYS HB2 H 1.59 0.005 2 67 . 13 LYS HB3 H 1.84 0.005 2 68 . 13 LYS HG2 H 1.48 0.005 1 69 . 13 LYS HG3 H 1.48 0.005 1 70 . 13 LYS HD2 H 1.71 0.005 1 71 . 13 LYS HD3 H 1.71 0.005 1 72 . 13 LYS HE2 H 3.05 0.005 1 73 . 13 LYS HE3 H 3.05 0.005 1 74 . 14 PHE H H 7.80 0.005 1 75 . 14 PHE HA H 5.32 0.005 1 76 . 14 PHE HB2 H 2.64 0.005 2 77 . 14 PHE HB3 H 2.80 0.005 2 78 . 14 PHE HD1 H 7.05 0.005 1 79 . 14 PHE HD2 H 7.05 0.005 1 80 . 14 PHE HE1 H 7.39 0.005 1 81 . 14 PHE HE2 H 7.39 0.005 1 82 . 14 PHE HZ H 7.40 0.005 1 83 . 15 GLN H H 9.03 0.005 1 84 . 15 GLN HA H 4.77 0.005 1 85 . 15 GLN HB2 H 1.97 0.005 2 86 . 15 GLN HB3 H 2.05 0.005 2 87 . 15 GLN HG2 H 2.14 0.005 2 88 . 15 GLN HG3 H 2.30 0.005 2 89 . 15 GLN HE21 H 6.99 0.005 2 90 . 15 GLN HE22 H 7.30 0.005 2 91 . 16 ILE H H 8.75 0.005 1 92 . 16 ILE HA H 4.38 0.005 1 93 . 16 ILE HB H 1.82 0.005 1 94 . 16 ILE HG12 H 1.27 0.005 2 95 . 16 ILE HG13 H 1.72 0.005 2 96 . 16 ILE HG2 H 1.00 0.005 1 97 . 16 ILE HD1 H 0.97 0.005 1 98 . 17 CYS H H 8.93 0.005 1 99 . 17 CYS HA H 4.81 0.005 1 100 . 17 CYS HB2 H 2.81 0.005 2 101 . 17 CYS HB3 H 3.65 0.005 2 102 . 18 ARG H H 8.38 0.005 1 103 . 18 ARG HA H 4.49 0.005 1 104 . 18 ARG HB2 H 1.70 0.005 2 105 . 18 ARG HB3 H 1.97 0.005 2 106 . 18 ARG HG2 H 1.76 0.005 1 107 . 18 ARG HG3 H 1.76 0.005 1 108 . 18 ARG HD2 H 3.27 0.005 1 109 . 18 ARG HD3 H 3.27 0.005 1 110 . 18 ARG HE H 7.18 0.005 1 111 . 19 ASN H H 8.77 0.005 1 112 . 19 ASN HA H 4.48 0.005 1 113 . 19 ASN HB2 H 2.83 0.005 1 114 . 19 ASN HB3 H 2.83 0.005 1 115 . 19 ASN HD21 H 6.96 0.005 2 116 . 19 ASN HD22 H 7.62 0.005 2 117 . 20 GLY H H 8.76 0.005 1 118 . 20 GLY HA2 H 3.70 0.005 2 119 . 20 GLY HA3 H 4.25 0.005 2 120 . 21 GLU H H 7.94 0.005 1 121 . 21 GLU HA H 4.26 0.005 1 122 . 21 GLU HB2 H 2.46 0.005 1 123 . 21 GLU HB3 H 2.46 0.005 1 124 . 21 GLU HG2 H 1.80 0.005 2 125 . 21 GLU HG3 H 2.15 0.005 2 126 . 22 LYS H H 7.61 0.005 1 127 . 22 LYS HA H 4.52 0.005 1 128 . 22 LYS HB2 H 1.82 0.005 1 129 . 22 LYS HB3 H 1.82 0.005 1 130 . 22 LYS HG2 H 1.47 0.005 1 131 . 22 LYS HG3 H 1.47 0.005 1 132 . 22 LYS HD2 H 1.76 0.005 1 133 . 22 LYS HD3 H 1.76 0.005 1 134 . 22 LYS HE2 H 3.09 0.005 1 135 . 22 LYS HE3 H 3.09 0.005 1 136 . 22 LYS HZ H 7.53 0.005 1 137 . 23 ILE H H 8.13 0.005 1 138 . 23 ILE HA H 4.74 0.005 1 139 . 23 ILE HB H 1.89 0.005 1 140 . 23 ILE HG12 H 1.06 0.005 2 141 . 23 ILE HG13 H 1.27 0.005 2 142 . 23 ILE HG2 H 0.90 0.005 1 143 . 23 ILE HD1 H 0.83 0.005 1 144 . 24 CYS H H 9.18 0.005 1 145 . 24 CYS HA H 5.97 0.005 1 146 . 24 CYS HB2 H 2.98 0.005 1 147 . 24 CYS HB3 H 2.98 0.005 1 148 . 25 PHE H H 8.93 0.005 1 149 . 25 PHE HA H 6.29 0.005 1 150 . 25 PHE HB2 H 2.82 0.005 2 151 . 25 PHE HB3 H 3.09 0.005 2 152 . 25 PHE HD1 H 6.83 0.005 1 153 . 25 PHE HD2 H 6.83 0.005 1 154 . 25 PHE HE1 H 7.08 0.005 1 155 . 25 PHE HE2 H 7.08 0.005 1 156 . 25 PHE HZ H 7.22 0.005 1 157 . 26 LYS H H 9.09 0.005 1 158 . 26 LYS HA H 5.14 0.005 1 159 . 26 LYS HB2 H 1.74 0.005 1 160 . 26 LYS HB3 H 1.74 0.005 1 161 . 26 LYS HG2 H 1.06 0.005 2 162 . 26 LYS HG3 H 1.56 0.005 2 163 . 26 LYS HD2 H 0.92 0.005 2 164 . 26 LYS HD3 H 1.20 0.005 2 165 . 26 LYS HE2 H 2.21 0.005 2 166 . 26 LYS HE3 H 2.47 0.005 2 167 . 27 LYS H H 9.50 0.005 1 168 . 27 LYS HA H 5.21 0.005 1 169 . 27 LYS HB2 H 1.97 0.005 1 170 . 27 LYS HB3 H 1.97 0.005 1 171 . 27 LYS HG2 H 1.49 0.005 1 172 . 27 LYS HG3 H 1.49 0.005 1 173 . 27 LYS HD2 H 1.60 0.005 1 174 . 27 LYS HD3 H 1.60 0.005 1 175 . 27 LYS HE2 H 2.83 0.005 1 176 . 27 LYS HE3 H 2.83 0.005 1 177 . 28 LEU H H 9.07 0.005 1 178 . 28 LEU HA H 4.46 0.005 1 179 . 28 LEU HB2 H 1.59 0.005 2 180 . 28 LEU HB3 H 1.82 0.005 2 181 . 28 LEU HG H 1.45 0.005 1 182 . 28 LEU HD1 H 0.67 0.005 2 183 . 28 LEU HD2 H 0.74 0.005 2 184 . 29 HIS H H 9.06 0.005 1 185 . 29 HIS HA H 4.90 0.005 1 186 . 29 HIS HB2 H 2.93 0.005 2 187 . 29 HIS HB3 H 3.10 0.005 2 188 . 29 HIS HD2 H 7.21 0.005 1 189 . 29 HIS HE1 H 8.65 0.005 1 190 . 30 GLN H H 8.32 0.005 1 191 . 30 GLN HA H 4.32 0.005 1 192 . 30 GLN HB2 H 1.69 0.005 2 193 . 30 GLN HB3 H 1.94 0.005 2 194 . 30 GLN HG2 H 1.82 0.005 2 195 . 30 GLN HG3 H 2.10 0.005 2 196 . 30 GLN HE21 H 6.71 0.005 2 197 . 30 GLN HE22 H 7.34 0.005 2 198 . 31 ARG H H 8.59 0.005 1 199 . 31 ARG HA H 4.21 0.005 1 200 . 31 ARG HB2 H 1.61 0.005 2 201 . 31 ARG HB3 H 1.78 0.005 2 202 . 31 ARG HG2 H 1.27 0.005 2 203 . 31 ARG HG3 H 1.34 0.005 2 204 . 31 ARG HD2 H 3.02 0.005 1 205 . 31 ARG HD3 H 3.02 0.005 1 206 . 32 ARG H H 7.80 0.005 1 207 . 32 ARG HA H 4.56 0.005 1 208 . 32 ARG HB2 H 1.76 0.005 2 209 . 32 ARG HB3 H 1.92 0.005 2 210 . 32 ARG HG2 H 1.59 0.005 1 211 . 32 ARG HG3 H 1.59 0.005 1 212 . 32 ARG HD2 H 3.20 0.005 1 213 . 32 ARG HD3 H 3.20 0.005 1 214 . 32 ARG HE H 7.14 0.005 1 215 . 33 PRO HA H 4.29 0.005 1 216 . 33 PRO HB2 H 2.09 0.005 2 217 . 33 PRO HB3 H 2.28 0.005 2 218 . 33 PRO HG2 H 1.80 0.005 2 219 . 33 PRO HG3 H 1.90 0.005 2 220 . 33 PRO HD2 H 3.48 0.005 2 221 . 33 PRO HD3 H 3.74 0.005 2 222 . 34 LEU H H 8.30 0.005 1 223 . 34 LEU HA H 4.08 0.005 1 224 . 34 LEU HB2 H 1.66 0.005 2 225 . 34 LEU HB3 H 1.82 0.005 2 226 . 34 LEU HG H 1.60 0.005 1 227 . 34 LEU HD1 H 0.94 0.005 1 228 . 34 LEU HD2 H 0.94 0.005 1 229 . 35 SER H H 7.91 0.005 1 230 . 35 SER HA H 4.51 0.005 1 231 . 35 SER HB2 H 3.79 0.005 1 232 . 35 SER HB3 H 3.79 0.005 1 233 . 36 TRP H H 8.21 0.005 1 234 . 36 TRP HA H 4.88 0.005 1 235 . 36 TRP HB2 H 3.15 0.005 1 236 . 36 TRP HB3 H 3.15 0.005 1 237 . 36 TRP HD1 H 7.24 0.005 1 238 . 36 TRP HE1 H 10.03 0.005 1 239 . 36 TRP HE3 H 7.58 0.005 1 240 . 36 TRP HZ2 H 7.52 0.005 1 241 . 36 TRP HZ3 H 7.13 0.005 1 242 . 36 TRP HH2 H 7.27 0.005 1 243 . 37 ARG H H 7.58 0.005 1 244 . 37 ARG HA H 4.53 0.005 1 245 . 37 ARG HB2 H 1.83 0.005 1 246 . 37 ARG HB3 H 1.83 0.005 1 247 . 37 ARG HG2 H 1.76 0.005 1 248 . 37 ARG HG3 H 1.76 0.005 1 249 . 38 TYR H H 9.14 0.005 1 250 . 38 TYR HA H 5.37 0.005 1 251 . 38 TYR HB2 H 2.63 0.005 2 252 . 38 TYR HB3 H 2.86 0.005 2 253 . 38 TYR HD1 H 6.84 0.005 1 254 . 38 TYR HD2 H 6.84 0.005 1 255 . 38 TYR HE1 H 6.92 0.005 1 256 . 38 TYR HE2 H 6.92 0.005 1 257 . 39 ILE H H 9.07 0.005 1 258 . 39 ILE HA H 4.31 0.005 1 259 . 39 ILE HB H 1.71 0.005 1 260 . 39 ILE HG12 H 1.14 0.005 2 261 . 39 ILE HG13 H 1.52 0.005 2 262 . 39 ILE HG2 H 1.06 0.005 1 263 . 39 ILE HD1 H 0.73 0.005 1 264 . 40 ARG H H 8.31 0.005 1 265 . 40 ARG HA H 4.79 0.005 1 266 . 40 ARG HB2 H 1.30 0.005 2 267 . 40 ARG HB3 H 1.39 0.005 2 268 . 40 ARG HG2 H 1.42 0.005 2 269 . 40 ARG HG3 H 1.71 0.005 2 270 . 40 ARG HD2 H 3.19 0.005 1 271 . 40 ARG HD3 H 3.19 0.005 1 272 . 40 ARG HE H 6.59 0.005 1 273 . 41 GLY H H 6.27 0.005 1 274 . 41 GLY HA2 H 3.89 0.005 2 275 . 41 GLY HA3 H 4.00 0.005 2 276 . 42 CYS H H 8.14 0.005 1 277 . 42 CYS HA H 5.74 0.005 1 278 . 42 CYS HB2 H 2.78 0.005 2 279 . 42 CYS HB3 H 3.25 0.005 2 280 . 43 ALA H H 9.47 0.005 1 281 . 43 ALA HA H 4.78 0.005 1 282 . 43 ALA HB H 1.55 0.005 1 283 . 44 ASP H H 9.02 0.005 1 284 . 44 ASP HA H 4.88 0.005 1 285 . 44 ASP HB2 H 2.97 0.005 1 286 . 44 ASP HB3 H 2.97 0.005 1 287 . 45 THR H H 7.38 0.005 1 288 . 45 THR HA H 4.41 0.005 1 289 . 45 THR HB H 4.07 0.005 1 290 . 45 THR HG2 H 1.10 0.005 1 291 . 46 CYS H H 8.81 0.005 1 292 . 46 CYS HA H 4.72 0.005 1 293 . 46 CYS HB2 H 2.95 0.005 2 294 . 46 CYS HB3 H 3.06 0.005 2 295 . 47 PRO HA H 4.25 0.005 1 296 . 47 PRO HB2 H 1.55 0.005 2 297 . 47 PRO HB3 H 2.00 0.005 2 298 . 47 PRO HG2 H 1.14 0.005 2 299 . 47 PRO HG3 H 1.23 0.005 2 300 . 47 PRO HD2 H 3.33 0.005 2 301 . 47 PRO HD3 H 3.64 0.005 2 302 . 48 VAL H H 7.83 0.005 1 303 . 48 VAL HA H 4.07 0.005 1 304 . 48 VAL HB H 1.97 0.005 1 305 . 48 VAL HG1 H 0.94 0.005 1 306 . 48 VAL HG2 H 0.94 0.005 1 307 . 49 GLY H H 8.32 0.005 1 308 . 49 GLY HA2 H 3.76 0.005 2 309 . 49 GLY HA3 H 4.26 0.005 2 310 . 50 LYS H H 8.39 0.005 1 311 . 50 LYS HA H 4.60 0.005 1 312 . 50 LYS HB2 H 1.19 0.005 1 313 . 50 LYS HB3 H 1.19 0.005 1 314 . 50 LYS HG2 H 1.65 0.005 1 315 . 50 LYS HG3 H 1.65 0.005 1 316 . 50 LYS HD2 H 1.51 0.005 2 317 . 50 LYS HD3 H 1.70 0.005 2 318 . 51 PRO HA H 4.33 0.005 1 319 . 51 PRO HB2 H 1.97 0.005 2 320 . 51 PRO HB3 H 2.40 0.005 2 321 . 51 PRO HG2 H 2.13 0.005 2 322 . 51 PRO HG3 H 2.21 0.005 2 323 . 51 PRO HD2 H 3.71 0.005 2 324 . 51 PRO HD3 H 3.92 0.005 2 325 . 52 TYR H H 7.15 0.005 1 326 . 52 TYR HA H 4.52 0.005 1 327 . 52 TYR HB2 H 3.08 0.005 2 328 . 52 TYR HB3 H 3.34 0.005 2 329 . 52 TYR HD1 H 6.88 0.005 1 330 . 52 TYR HD2 H 6.88 0.005 1 331 . 52 TYR HE1 H 7.10 0.005 1 332 . 52 TYR HE2 H 7.10 0.005 1 333 . 53 GLU H H 7.61 0.005 1 334 . 53 GLU HA H 4.42 0.005 1 335 . 53 GLU HB2 H 2.12 0.005 1 336 . 53 GLU HB3 H 2.12 0.005 1 337 . 53 GLU HG2 H 1.97 0.005 2 338 . 53 GLU HG3 H 2.23 0.005 2 339 . 54 MET H H 8.08 0.005 1 340 . 54 MET HA H 4.34 0.005 1 341 . 54 MET HB2 H 2.15 0.005 2 342 . 54 MET HB3 H 2.23 0.005 2 343 . 54 MET HG2 H 2.59 0.005 2 344 . 54 MET HG3 H 2.70 0.005 2 345 . 54 MET HE H 2.75 0.005 1 346 . 55 ILE H H 8.37 0.005 1 347 . 55 ILE HA H 4.55 0.005 1 348 . 55 ILE HB H 1.71 0.005 1 349 . 55 ILE HG12 H 0.93 0.005 2 350 . 55 ILE HG13 H 1.61 0.005 2 351 . 55 ILE HG2 H 0.92 0.005 1 352 . 55 ILE HD1 H 0.71 0.005 1 353 . 56 GLU H H 8.97 0.005 1 354 . 56 GLU HA H 4.86 0.005 1 355 . 56 GLU HB2 H 2.06 0.005 2 356 . 56 GLU HB3 H 2.13 0.005 2 357 . 56 GLU HG2 H 2.27 0.005 2 358 . 56 GLU HG3 H 2.51 0.005 2 359 . 57 CYS H H 8.99 0.005 1 360 . 57 CYS HA H 5.51 0.005 1 361 . 57 CYS HB2 H 2.99 0.005 2 362 . 57 CYS HB3 H 3.75 0.005 2 363 . 58 CYS H H 9.32 0.005 1 364 . 58 CYS HA H 5.16 0.005 1 365 . 58 CYS HB2 H 3.53 0.005 2 366 . 58 CYS HB3 H 3.62 0.005 2 367 . 59 SER H H 9.05 0.005 1 368 . 59 SER HA H 5.08 0.005 1 369 . 59 SER HB2 H 4.02 0.005 2 370 . 59 SER HB3 H 4.20 0.005 2 371 . 60 THR H H 7.59 0.005 1 372 . 60 THR HA H 4.73 0.005 1 373 . 60 THR HB H 4.34 0.005 1 374 . 60 THR HG2 H 1.22 0.005 1 375 . 61 ASP H H 8.28 0.005 1 376 . 61 ASP HA H 4.82 0.005 1 377 . 61 ASP HB2 H 2.36 0.005 2 378 . 61 ASP HB3 H 2.57 0.005 2 379 . 62 LYS H H 9.47 0.005 1 380 . 62 LYS HA H 3.42 0.005 1 381 . 62 LYS HB2 H 1.80 0.005 2 382 . 62 LYS HB3 H 1.88 0.005 2 383 . 62 LYS HG2 H 0.68 0.005 2 384 . 62 LYS HG3 H 1.04 0.005 2 385 . 62 LYS HD2 H 1.27 0.005 1 386 . 62 LYS HD3 H 1.27 0.005 1 387 . 62 LYS HE2 H 2.36 0.005 1 388 . 62 LYS HE3 H 2.36 0.005 1 389 . 62 LYS HZ H 7.05 0.005 1 390 . 63 CYS H H 7.74 0.005 1 391 . 63 CYS HA H 4.41 0.005 1 392 . 63 CYS HB2 H 3.34 0.005 2 393 . 63 CYS HB3 H 3.75 0.005 2 394 . 64 ASN H H 9.28 0.005 1 395 . 64 ASN HA H 4.67 0.005 1 396 . 64 ASN HB2 H 2.17 0.005 2 397 . 64 ASN HB3 H 2.57 0.005 2 398 . 64 ASN HD21 H 7.75 0.005 2 399 . 64 ASN HD22 H 7.82 0.005 2 400 . 65 ARG H H 7.40 0.005 1 401 . 65 ARG HA H 3.72 0.005 1 402 . 65 ARG HB2 H 1.75 0.005 2 403 . 65 ARG HB3 H 1.82 0.005 2 404 . 65 ARG HG2 H 1.67 0.005 2 405 . 65 ARG HG3 H 1.80 0.005 2 406 . 65 ARG HD2 H 3.32 0.005 1 407 . 65 ARG HD3 H 3.32 0.005 1 408 . 65 ARG HE H 7.26 0.005 1 stop_ save_