data_6915 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments of Recombinant Dendroaspin ; _BMRB_accession_number 6915 _BMRB_flat_file_name bmr6915.str _Entry_type original _Submission_date 2005-12-05 _Accession_date 2005-12-05 _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 Chuang Woei-Jer . . 2 Cheng Chun-Ho . . 3 Chen Yi-Chun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 345 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-27 original author . stop_ _Original_release_date 2009-05-27 save_ ############################# # Citation for this entry # ############################# save_ciration_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Expression in Pichia pastoris and backbone dynamics of dendroaspin, a three finger toxin' _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 Chuang Woei-Jer . . 2 Cheng Chun-Ho . . 3 Chen Yi-Chun . . stop_ _Journal_abbreviation Proteins _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dendroaspin monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dendroaspin monomer' $snake_toxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_snake_toxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dendroaspin - snake toxin' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'disintegrin; bind to integrin alphaIIbbeta3' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; EFHHHHHHRICYNHLGTKPP TTETCQEDSCYKNIWTFDNI IRRGCGCFTPRGDMPGPYCC ESDKCNL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 GLU 2 -5 PHE 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 ARG 10 2 ILE 11 3 CYS 12 4 TYR 13 5 ASN 14 6 HIS 15 7 LEU 16 8 GLY 17 9 THR 18 10 LYS 19 11 PRO 20 12 PRO 21 13 THR 22 14 THR 23 15 GLU 24 16 THR 25 17 CYS 26 18 GLN 27 19 GLU 28 20 ASP 29 21 SER 30 22 CYS 31 23 TYR 32 24 LYS 33 25 ASN 34 26 ILE 35 27 TRP 36 28 THR 37 29 PHE 38 30 ASP 39 31 ASN 40 32 ILE 41 33 ILE 42 34 ARG 43 35 ARG 44 36 GLY 45 37 CYS 46 38 GLY 47 39 CYS 48 40 PHE 49 41 THR 50 42 PRO 51 43 ARG 52 44 GLY 53 45 ASP 54 46 MET 55 47 PRO 56 48 GLY 57 49 PRO 58 50 TYR 59 51 CYS 60 52 CYS 61 53 GLU 62 54 SER 63 55 ASP 64 56 LYS 65 57 CYS 66 58 ASN 67 59 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $snake_toxin 'Jameson's mamba' 8619 Eukaryota Viridiplantae Dendroaspis jamesoni 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 $snake_toxin 'recombinant technology' 'Pichia pastoris' Pichia pastoris . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '90 % H2O, 10 % D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $snake_toxin 3.18 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '100 % D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $snake_toxin 3.18 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '90 % H2O, 10 % D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $snake_toxin 1.92 mM '[U-98% 15N]' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.6 _Details . save_ save_software_2 _Saveframe_category software _Name AURELIA _Version 3.0 _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 . save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'in 90% H2O and 10 % D2O or in 100 % D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 1.2 0.05 pH temperature 300 0.01 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.05 internal direct . . . 1.0 $ciration_1 $ciration_1 DSS N 15 'methyl protons' ppm 0.1 internal indirect . . . 0.101329118 $ciration_1 $ciration_1 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Dendroaspin monomer' _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 9 ARG H H 8.47 0.01 1 2 1 9 ARG HA H 4.45 0.01 1 3 1 9 ARG HB2 H 1.89 0.01 1 4 1 9 ARG HG2 H 1.33 0.01 1 5 1 9 ARG HG3 H 1.33 0.01 1 6 1 9 ARG HD2 H 2.96 0.01 2 7 1 9 ARG HD3 H 3.45 0.01 2 8 1 9 ARG HH11 H 6.67 0.01 1 9 1 9 ARG N N 120.47 0.1 1 10 2 10 ILE H H 8.01 0.01 1 11 2 10 ILE HA H 4.74 0.01 1 12 2 10 ILE HB H 1.44 0.01 1 13 2 10 ILE HG12 H 1.50 0.01 2 14 2 10 ILE HG13 H 1.15 0.01 2 15 2 10 ILE HG2 H 0.67 0.01 1 16 2 10 ILE HD1 H 0.78 0.01 1 17 2 10 ILE N N 125.44 0.1 1 18 3 11 CYS H H 8.66 0.01 1 19 3 11 CYS HA H 5.18 0.01 1 20 3 11 CYS HB2 H 2.99 0.01 2 21 3 11 CYS HB3 H 2.24 0.01 2 22 3 11 CYS N N 122.21 0.1 1 23 4 12 TYR H H 9.38 0.01 1 24 4 12 TYR HA H 5.31 0.01 1 25 4 12 TYR HB2 H 3.92 0.01 2 26 4 12 TYR HB3 H 2.54 0.01 2 27 4 12 TYR HD1 H 7.23 0.01 1 28 4 12 TYR HD2 H 7.23 0.01 1 29 4 12 TYR HE1 H 6.89 0.01 1 30 4 12 TYR HE2 H 6.89 0.01 1 31 4 12 TYR N N 120.22 0.1 1 32 5 13 ASN H H 9.04 0.01 1 33 5 13 ASN HA H 4.72 0.01 1 34 5 13 ASN HB2 H 2.39 0.01 2 35 5 13 ASN HB3 H 3.20 0.01 2 36 5 13 ASN HD21 H 7.24 0.01 2 37 5 13 ASN HD22 H 6.73 0.01 2 38 5 13 ASN N N 116.99 0.1 1 39 5 13 ASN ND2 N 109.77 0.1 1 40 6 14 HIS H H 9.42 0.01 1 41 6 14 HIS HA H 4.64 0.01 1 42 6 14 HIS HB2 H 3.61 0.01 2 43 6 14 HIS HB3 H 2.78 0.01 2 44 6 14 HIS HD1 H 6.81 0.01 1 45 6 14 HIS HE1 H 7.53 0.01 1 46 6 14 HIS N N 121.21 0.1 1 47 7 15 LEU H H 8.37 0.01 1 48 7 15 LEU HA H 4.72 0.01 1 49 7 15 LEU HB2 H 1.65 0.01 2 50 7 15 LEU HB3 H 1.55 0.01 2 51 7 15 LEU HG H 1.77 0.01 1 52 7 15 LEU HD1 H 1.01 0.01 1 53 7 15 LEU N N 121.21 0.1 1 54 8 16 GLY H H 9.25 0.01 1 55 8 16 GLY HA2 H 3.99 0.01 1 56 8 16 GLY HA3 H 3.99 0.01 1 57 8 16 GLY N N 106.79 0.1 1 58 9 17 THR H H 8.52 0.01 1 59 9 17 THR HA H 4.78 0.01 1 60 9 17 THR HB H 4.72 0.01 1 61 9 17 THR HG2 H 1.18 0.01 1 62 9 17 THR N N 115.24 0.1 1 63 10 18 LYS H H 7.83 0.01 1 64 10 18 LYS HA H 4.40 0.01 1 65 10 18 LYS HB2 H 2.13 0.01 2 66 10 18 LYS HB3 H 2.16 0.01 2 67 10 18 LYS HG2 H 1.63 0.01 2 68 10 18 LYS HG3 H 1.79 0.01 2 69 10 18 LYS HD2 H 1.86 0.01 1 70 10 18 LYS HD3 H 1.86 0.01 1 71 10 18 LYS HE2 H 3.10 0.01 1 72 10 18 LYS HE3 H 3.10 0.01 1 73 10 18 LYS HZ H 7.44 0.01 1 74 10 18 LYS N N 122.21 0.1 1 75 11 19 PRO HA H 4.47 0.01 1 76 11 19 PRO HB2 H 1.72 0.01 2 77 11 19 PRO HB3 H 2.30 0.01 2 78 11 19 PRO HG2 H 1.92 0.01 2 79 11 19 PRO HG3 H 2.02 0.01 2 80 11 19 PRO HD2 H 3.60 0.01 2 81 11 19 PRO HD3 H 3.84 0.01 2 82 12 20 PRO HA H 2.10 0.01 1 83 12 20 PRO HB2 H 1.72 0.01 1 84 12 20 PRO HG2 H 1.57 0.01 2 85 12 20 PRO HG3 H 1.90 0.01 2 86 12 20 PRO HD2 H 3.44 0.01 2 87 12 20 PRO HD3 H 3.64 0.01 2 88 13 21 THR H H 7.55 0.01 1 89 13 21 THR HA H 4.71 0.01 1 90 13 21 THR HB H 4.46 0.01 1 91 13 21 THR HG2 H 1.23 0.01 1 92 13 21 THR N N 113.01 0.1 1 93 14 22 THR H H 8.37 0.01 1 94 14 22 THR HA H 5.25 0.01 1 95 14 22 THR HB H 3.83 0.01 1 96 14 22 THR HG2 H 0.58 0.01 1 97 14 22 THR N N 108.28 0.1 1 98 15 23 GLU H H 8.79 0.01 1 99 15 23 GLU HA H 4.76 0.01 1 100 15 23 GLU HB2 H 2.09 0.01 2 101 15 23 GLU HB3 H 2.19 0.01 2 102 15 23 GLU HG2 H 1.81 0.01 1 103 15 23 GLU N N 115.99 0.1 1 104 16 24 THR H H 8.36 0.01 1 105 16 24 THR HA H 4.73 0.01 1 106 16 24 THR HB H 4.10 0.01 1 107 16 24 THR HG2 H 1.01 0.01 1 108 16 24 THR N N 115.00 0.01 1 109 17 25 CYS H H 9.31 0.01 1 110 17 25 CYS HA H 5.07 0.01 1 111 17 25 CYS HB2 H 2.82 0.01 2 112 17 25 CYS HB3 H 3.46 0.01 2 113 17 25 CYS N N 124.20 0.1 1 114 18 26 GLN H H 9.00 0.01 1 115 18 26 GLN HA H 4.21 0.01 1 116 18 26 GLN HB2 H 1.97 0.01 2 117 18 26 GLN HB3 H 2.15 0.01 2 118 18 26 GLN HG2 H 2.42 0.01 2 119 18 26 GLN HG3 H 2.39 0.01 2 120 18 26 GLN HE21 H 7.53 0.01 2 121 18 26 GLN HE22 H 6.73 0.01 2 122 18 26 GLN N N 117.73 0.1 1 123 18 26 GLN NE2 N 111.52 0.1 1 124 19 27 GLU H H 8.80 0.01 1 125 19 27 GLU HA H 4.33 0.01 1 126 19 27 GLU HB2 H 2.36 0.01 2 127 19 27 GLU HB3 H 2.41 0.01 2 128 19 27 GLU HG2 H 2.60 0.01 1 129 19 27 GLU N N 121.46 0.1 1 130 20 28 ASP H H 8.25 0.01 1 131 20 28 ASP HA H 4.57 0.01 1 132 20 28 ASP HB2 H 3.03 0.01 2 133 20 28 ASP HB3 H 2.92 0.01 2 134 20 28 ASP N N 114.75 0.1 1 135 21 29 SER H H 7.31 0.01 1 136 21 29 SER HA H 5.39 0.01 1 137 21 29 SER HB2 H 3.78 0.01 2 138 21 29 SER HB3 H 3.69 0.01 2 139 21 29 SER N N 112.51 0.1 1 140 22 30 CYS H H 9.01 0.01 1 141 22 30 CYS HA H 5.62 0.01 1 142 22 30 CYS HB2 H 3.43 0.01 2 143 22 30 CYS HB3 H 2.65 0.01 2 144 22 30 CYS N N 116.49 0.1 1 145 23 31 TYR H H 8.71 0.01 1 146 23 31 TYR HA H 6.40 0.01 1 147 23 31 TYR HB2 H 3.75 0.01 2 148 23 31 TYR HB3 H 2.82 0.01 2 149 23 31 TYR HD1 H 6.86 0.01 1 150 23 31 TYR HD2 H 6.86 0.01 1 151 23 31 TYR HE1 H 6.65 0.01 1 152 23 31 TYR HE2 H 6.65 0.01 1 153 23 31 TYR N N 113.01 0.1 1 154 24 32 LYS H H 9.68 0.01 1 155 24 32 LYS HA H 5.05 0.01 1 156 24 32 LYS HB2 H 2.03 0.01 2 157 24 32 LYS HB3 H 1.92 0.01 2 158 24 32 LYS HG2 H 1.02 0.01 2 159 24 32 LYS HG3 H 1.14 0.01 2 160 24 32 LYS HD2 H 1.57 0.01 1 161 24 32 LYS HD3 H 1.57 0.01 1 162 24 32 LYS HE2 H 2.64 0.01 1 163 24 32 LYS HE3 H 2.64 0.01 1 164 24 32 LYS N N 124.94 0.1 1 165 25 33 ASN H H 10.31 0.01 1 166 25 33 ASN HA H 5.58 0.01 1 167 25 33 ASN HB2 H 3.24 0.01 2 168 25 33 ASN HB3 H 2.63 0.01 2 169 25 33 ASN HD21 H 8.07 0.01 2 170 25 33 ASN HD22 H 6.99 0.01 2 171 25 33 ASN N N 126.93 0.1 1 172 25 33 ASN ND2 N 111.52 0.1 1 173 26 34 ILE H H 8.42 0.01 1 174 26 34 ILE HA H 4.27 0.01 1 175 26 34 ILE HB H 1.56 0.01 1 176 26 34 ILE HG12 H 0.58 0.01 1 177 26 34 ILE HG2 H 0.44 0.01 1 178 26 34 ILE HD1 H 0.02 0.01 1 179 26 34 ILE N N 119.22 0.1 1 180 27 35 TRP H H 7.54 0.01 1 181 27 35 TRP HA H 4.98 0.01 1 182 27 35 TRP HB2 H 3.25 0.01 2 183 27 35 TRP HB3 H 3.39 0.01 2 184 27 35 TRP HD1 H 7.60 0.01 1 185 27 35 TRP HE1 H 10.31 0.01 1 186 27 35 TRP HZ2 H 7.50 0.01 1 187 27 35 TRP HH2 H 7.21 0.01 1 188 27 35 TRP N N 125.94 0.1 1 189 28 36 THR H H 7.61 0.01 1 190 28 36 THR HA H 4.62 0.01 1 191 28 36 THR HB H 4.36 0.01 1 192 28 36 THR HG2 H 1.22 0.01 1 193 28 36 THR N N 110.52 0.1 1 194 29 37 PHE H H 8.64 0.01 1 195 29 37 PHE HA H 4.44 0.01 1 196 29 37 PHE HB2 H 3.18 0.01 2 197 29 37 PHE HB3 H 3.19 0.01 2 198 29 37 PHE HD1 H 7.29 0.01 1 199 29 37 PHE HD2 H 7.29 0.01 1 200 29 37 PHE HE1 H 7.38 0.01 1 201 29 37 PHE HE2 H 7.38 0.01 1 202 29 37 PHE HZ H 7.34 0.01 1 203 29 37 PHE N N 120.47 0.1 1 204 30 38 ASP H H 7.55 0.01 1 205 30 38 ASP HA H 4.46 0.01 1 206 30 38 ASP HB2 H 2.90 0.01 2 207 30 38 ASP HB3 H 2.22 0.01 2 208 30 38 ASP N N 115.99 0.1 1 209 31 39 ASN H H 7.66 0.01 1 210 31 39 ASN HA H 4.17 0.01 1 211 31 39 ASN HB2 H 3.07 0.01 2 212 31 39 ASN HB3 H 2.85 0.01 2 213 31 39 ASN HD21 H 7.47 0.01 2 214 31 39 ASN HD22 H 6.86 0.01 2 215 31 39 ASN N N 112.76 0.1 1 216 31 39 ASN ND2 N 111.76 0.1 1 217 32 40 ILE H H 7.58 0.01 1 218 32 40 ILE HA H 4.25 0.01 1 219 32 40 ILE HB H 1.81 0.01 1 220 32 40 ILE HG12 H 1.39 0.01 2 221 32 40 ILE HG13 H 0.98 0.01 2 222 32 40 ILE HG2 H 0.88 0.01 1 223 32 40 ILE HD1 H 0.79 0.01 1 224 32 40 ILE N N 119.72 0.1 1 225 33 41 ILE H H 8.29 0.01 1 226 33 41 ILE HA H 4.01 0.01 1 227 33 41 ILE HB H 1.41 0.01 1 228 33 41 ILE HG12 H 1.41 0.01 2 229 33 41 ILE HG13 H 1.83 0.01 2 230 33 41 ILE HG2 H 0.67 0.01 1 231 33 41 ILE HD1 H 0.89 0.01 1 232 33 41 ILE N N 129.17 0.1 1 233 34 42 ARG H H 8.17 0.01 1 234 34 42 ARG HA H 4.90 0.01 1 235 34 42 ARG HB2 H 1.87 0.01 1 236 34 42 ARG HG2 H 1.88 0.01 2 237 34 42 ARG HG3 H 2.22 0.01 2 238 34 42 ARG HD2 H 3.25 0.01 1 239 34 42 ARG HD3 H 3.25 0.01 1 240 34 42 ARG HH11 H 7.41 0.01 1 241 34 42 ARG N N 123.70 0.1 1 242 35 43 ARG H H 8.00 0.01 1 243 35 43 ARG HA H 4.78 0.01 1 244 35 43 ARG HB2 H 1.15 0.01 2 245 35 43 ARG HB3 H 1.36 0.01 2 246 35 43 ARG HG2 H 1.46 0.01 2 247 35 43 ARG HG3 H 1.51 0.01 2 248 35 43 ARG HD2 H 2.67 0.01 1 249 35 43 ARG HD3 H 2.67 0.01 1 250 35 43 ARG HH11 H 7.40 0.01 1 251 35 43 ARG N N 120.72 0.1 1 252 36 44 GLY H H 6.40 0.01 1 253 36 44 GLY HA2 H 3.88 0.01 2 254 36 44 GLY HA3 H 3.89 0.01 2 255 36 44 GLY N N 104.06 0.1 1 256 37 45 CYS H H 8.41 0.01 1 257 37 45 CYS HA H 5.09 0.01 1 258 37 45 CYS HB2 H 3.51 0.01 2 259 37 45 CYS HB3 H 2.88 0.01 2 260 37 45 CYS N N 117.73 0.1 1 261 38 46 GLY H H 9.09 0.01 1 262 38 46 GLY HA2 H 3.58 0.01 2 263 38 46 GLY HA3 H 4.14 0.01 2 264 38 46 GLY N N 110.77 0.1 1 265 39 47 CYS H H 7.81 0.01 1 266 39 47 CYS HA H 4.44 0.01 1 267 39 47 CYS HB2 H 2.93 0.01 2 268 39 47 CYS HB3 H 2.76 0.01 2 269 39 47 CYS N N 112.76 0.1 1 270 40 48 PHE H H 6.85 0.01 1 271 40 48 PHE HA H 4.84 0.01 1 272 40 48 PHE HB2 H 3.00 0.01 2 273 40 48 PHE HB3 H 2.95 0.01 2 274 40 48 PHE HD1 H 7.08 0.01 1 275 40 48 PHE HD2 H 7.08 0.01 1 276 40 48 PHE HE1 H 6.65 0.01 1 277 40 48 PHE HE2 H 6.65 0.01 1 278 40 48 PHE HZ H 6.44 0.01 1 279 40 48 PHE N N 119.72 0.1 1 280 41 49 THR H H 8.47 0.01 1 281 41 49 THR HA H 4.65 0.01 1 282 41 49 THR HB H 4.15 0.01 1 283 41 49 THR HG2 H 1.31 0.01 1 284 41 49 THR N N 115.24 0.1 1 285 42 50 PRO HA H 4.59 0.01 1 286 42 50 PRO HB2 H 2.10 0.01 2 287 42 50 PRO HB3 H 2.28 0.01 2 288 42 50 PRO HG2 H 1.98 0.01 2 289 42 50 PRO HG3 H 1.32 0.01 2 290 42 50 PRO HD2 H 3.67 0.01 2 291 42 50 PRO HD3 H 3.90 0.01 2 292 43 51 ARG H H 8.48 0.01 1 293 43 51 ARG HA H 4.45 0.01 1 294 43 51 ARG HB2 H 1.71 0.01 2 295 43 51 ARG HB3 H 1.78 0.01 2 296 43 51 ARG HG2 H 1.76 0.01 2 297 43 51 ARG HG3 H 1.90 0.01 2 298 43 51 ARG HD2 H 3.34 0.01 2 299 43 51 ARG HD3 H 3.21 0.01 2 300 43 51 ARG HH11 H 7.26 0.01 1 301 43 51 ARG N N 124.20 0.1 1 302 44 52 GLY H H 8.40 0.01 1 303 44 52 GLY HA2 H 3.89 0.01 2 304 44 52 GLY HA3 H 3.91 0.01 2 305 44 52 GLY N N 109.28 0.1 1 306 45 53 ASP H H 8.59 0.01 1 307 45 53 ASP HA H 4.67 0.01 1 308 45 53 ASP HB2 H 2.84 0.01 2 309 45 53 ASP HB3 H 2.81 0.01 2 310 45 53 ASP N N 119.47 0.1 1 311 46 54 MET H H 7.69 0.01 1 312 46 54 MET HA H 4.68 0.01 1 313 46 54 MET HB2 H 2.02 0.01 2 314 46 54 MET HB3 H 2.06 0.01 2 315 46 54 MET HG2 H 2.69 0.01 2 316 46 54 MET HG3 H 2.59 0.01 2 317 46 54 MET HE H 2.72 0.01 1 318 46 54 MET N N 119.72 0.1 1 319 47 55 PRO HA H 4.25 0.01 1 320 47 55 PRO HB2 H 1.93 0.01 2 321 47 55 PRO HB3 H 1.07 0.01 2 322 47 55 PRO HG2 H 1.35 0.01 2 323 47 55 PRO HG3 H 0.90 0.01 2 324 47 55 PRO HD2 H 2.90 0.01 2 325 47 55 PRO HD3 H 3.50 0.01 2 326 48 56 GLY H H 8.27 0.01 1 327 48 56 GLY HA2 H 4.12 0.01 2 328 48 56 GLY HA3 H 3.87 0.01 2 329 48 56 GLY N N 106.04 0.1 1 330 49 57 PRO HA H 4.93 0.01 1 331 49 57 PRO HB2 H 1.64 0.01 2 332 49 57 PRO HB3 H 2.23 0.01 2 333 49 57 PRO HG2 H 1.87 0.01 2 334 49 57 PRO HG3 H 0.41 0.01 2 335 49 57 PRO HD2 H 3.04 0.01 2 336 49 57 PRO HD3 H 3.26 0.01 2 337 50 58 TYR H H 8.36 0.01 1 338 50 58 TYR HA H 4.85 0.01 1 339 50 58 TYR HB2 H 3.21 0.01 2 340 50 58 TYR HB3 H 3.26 0.01 2 341 50 58 TYR HD1 H 7.08 0.01 1 342 50 58 TYR HD2 H 7.08 0.01 1 343 50 58 TYR HE1 H 6.86 0.01 1 344 50 58 TYR HE2 H 6.86 0.01 1 345 50 58 TYR N N 119.47 0.1 1 346 51 59 CYS H H 8.30 0.01 1 347 51 59 CYS HA H 5.76 0.01 1 348 51 59 CYS HB2 H 3.22 0.01 2 349 51 59 CYS HB3 H 3.08 0.01 2 350 51 59 CYS N N 124.45 0.1 1 351 52 60 CYS H H 9.02 0.01 1 352 52 60 CYS HA H 4.87 0.01 1 353 52 60 CYS HB2 H 3.44 0.01 2 354 52 60 CYS HB3 H 2.96 0.01 2 355 52 60 CYS N N 117.73 0.1 1 356 53 61 GLU H H 8.72 0.01 1 357 53 61 GLU HA H 5.11 0.01 1 358 53 61 GLU HB2 H 1.94 0.01 2 359 53 61 GLU HB3 H 2.24 0.01 2 360 53 61 GLU HG2 H 2.38 0.01 1 361 53 61 GLU N N 119.72 0.1 1 362 54 62 SER H H 7.41 0.01 1 363 54 62 SER HA H 4.56 0.01 1 364 54 62 SER HB2 H 3.89 0.01 2 365 54 62 SER HB3 H 3.88 0.01 2 366 54 62 SER N N 111.76 0.1 1 367 55 63 ASP H H 8.92 0.01 1 368 55 63 ASP HA H 4.93 0.01 1 369 55 63 ASP HB2 H 2.67 0.01 2 370 55 63 ASP HB3 H 2.40 0.01 2 371 55 63 ASP N N 120.47 0.1 1 372 56 64 LYS H H 9.64 0.01 1 373 56 64 LYS HA H 3.15 0.01 1 374 56 64 LYS HB2 H 1.86 0.01 2 375 56 64 LYS HB3 H 2.15 0.01 2 376 56 64 LYS HG2 H 0.95 0.01 2 377 56 64 LYS HG3 H 0.36 0.01 2 378 56 64 LYS HD2 H 1.59 0.01 1 379 56 64 LYS HD3 H 1.59 0.01 1 380 56 64 LYS HE2 H 2.78 0.01 1 381 56 64 LYS HE3 H 2.78 0.01 1 382 56 64 LYS HZ H 8.01 0.01 1 383 56 64 LYS N N 113.01 0.1 1 384 57 65 CYS H H 7.52 0.01 1 385 57 65 CYS HA H 4.77 0.01 1 386 57 65 CYS HB2 H 3.67 0.01 2 387 57 65 CYS HB3 H 3.59 0.01 2 388 57 65 CYS N N 111.02 0.1 1 389 58 66 ASN H H 9.31 0.01 1 390 58 66 ASN HA H 4.79 0.01 1 391 58 66 ASN HB2 H 3.02 0.01 2 392 58 66 ASN HB3 H 2.24 0.01 2 393 58 66 ASN HD21 H 8.15 0.01 2 394 58 66 ASN HD22 H 8.35 0.01 2 395 58 66 ASN N N 121.21 0.1 1 396 58 66 ASN ND2 N 116.74 0.1 1 397 59 67 LEU H H 7.12 0.01 1 398 59 67 LEU HA H 3.43 0.01 1 399 59 67 LEU HB2 H 1.71 0.01 2 400 59 67 LEU HB3 H 1.34 0.01 2 401 59 67 LEU HG H 1.38 0.01 1 402 59 67 LEU HD1 H 0.80 0.01 2 403 59 67 LEU HD2 H 0.35 0.01 2 404 59 67 LEU N N 123.70 0.1 1 stop_ save_