data_16094 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of anntoxin ; _BMRB_accession_number 16094 _BMRB_flat_file_name bmr16094.str _Entry_type original _Submission_date 2008-12-29 _Accession_date 2008-12-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'kunitz type' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hong Jing . . 2 You Dewen . . 3 Lai Ren . . 4 Lin Donghai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2009-08-28 update BMRB 'complete entry citation' 2009-06-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The first gene-encoded amphibian neurotoxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19535333 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 You Dewen . . 2 Hong Jing . . 3 Rong Mingqiang . . 4 Yu Haining . . 5 Liang Songping . . 6 Ma Yufang . . 7 Yang Hailong . . 8 Wu Jing . . 9 Lin Donghai . . 10 Lai Ren . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of biological chemistry' _Journal_volume 284 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22079 _Page_last 22086 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name anntoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label anntoxin $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common anntoxin _Molecular_mass 6834.479 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; PAQDYRCQLSRNYGKGSGSF TNYYYDKATSSCKTFRYRGS GGNGNRFKTLEDCEATCVTA E ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 ALA 3 GLN 4 ASP 5 TYR 6 ARG 7 CYS 8 GLN 9 LEU 10 SER 11 ARG 12 ASN 13 TYR 14 GLY 15 LYS 16 GLY 17 SER 18 GLY 19 SER 20 PHE 21 THR 22 ASN 23 TYR 24 TYR 25 TYR 26 ASP 27 LYS 28 ALA 29 THR 30 SER 31 SER 32 CYS 33 LYS 34 THR 35 PHE 36 ARG 37 TYR 38 ARG 39 GLY 40 SER 41 GLY 42 GLY 43 ASN 44 GLY 45 ASN 46 ARG 47 PHE 48 LYS 49 THR 50 LEU 51 GLU 52 ASP 53 CYS 54 GLU 55 ALA 56 THR 57 CYS 58 VAL 59 THR 60 ALA 61 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KCR "Solution Structure Of Anntoxin" 100.00 61 100.00 100.00 1.86e-35 GB ACU21613 "anntoxin [Hyla annectans]" 98.36 81 100.00 100.00 6.17e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Assam treefrog' 317325 Eukaryota Metazoa Hyla annectans 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 $entity 'recombinant technology' . Escherichia coli . PET32a+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2mM anntoxin' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2mM anntoxin' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.5 . pH pressure 1.0 . atm temperature 298 . 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 water H 1 protons ppm 4.773 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name anntoxin _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 PRO HA H 4.361 0.000 1 2 1 1 PRO HB2 H 2.431 0.000 1 3 1 1 PRO HB3 H 2.431 0.000 1 4 1 1 PRO HD2 H 3.420 0.000 2 5 1 1 PRO HD3 H 3.368 0.000 2 6 1 1 PRO HG2 H 2.041 0.000 1 7 1 1 PRO HG3 H 2.041 0.000 1 8 3 3 GLN H H 8.469 0.000 1 9 3 3 GLN HA H 4.197 0.000 1 10 3 3 GLN HB2 H 1.992 0.000 2 11 3 3 GLN HB3 H 1.910 0.000 2 12 3 3 GLN HG2 H 2.330 0.000 1 13 3 3 GLN HG3 H 2.330 0.000 1 14 4 4 ASP H H 8.217 0.000 1 15 4 4 ASP HA H 4.433 0.000 1 16 4 4 ASP HB2 H 2.865 0.000 2 17 4 4 ASP HB3 H 2.608 0.000 2 18 5 5 TYR H H 8.698 0.000 1 19 5 5 TYR HA H 4.222 0.000 1 20 5 5 TYR HB2 H 3.184 0.000 2 21 5 5 TYR HB3 H 3.047 0.000 2 22 6 6 ARG H H 8.720 0.000 1 23 6 6 ARG HA H 3.419 0.000 1 24 6 6 ARG HB2 H 1.571 0.000 2 25 6 6 ARG HB3 H 1.519 0.000 2 26 6 6 ARG HD2 H 2.979 0.000 1 27 6 6 ARG HD3 H 2.979 0.000 1 28 6 6 ARG HG2 H 1.187 0.000 2 29 6 6 ARG HG3 H 1.085 0.000 2 30 7 7 CYS H H 7.509 0.000 1 31 7 7 CYS HA H 4.272 0.000 1 32 7 7 CYS HB2 H 2.970 0.000 2 33 7 7 CYS HB3 H 2.707 0.000 2 34 8 8 GLN H H 7.414 0.000 1 35 8 8 GLN HA H 4.377 0.000 1 36 8 8 GLN HB2 H 1.961 0.000 1 37 8 8 GLN HB3 H 1.961 0.000 1 38 8 8 GLN HG2 H 2.351 0.000 1 39 8 8 GLN HG3 H 2.351 0.000 1 40 9 9 LEU H H 7.127 0.000 1 41 9 9 LEU HA H 4.476 0.000 1 42 9 9 LEU HB2 H 1.865 0.000 2 43 9 9 LEU HB3 H 1.405 0.000 2 44 9 9 LEU HD1 H 0.925 0.000 1 45 9 9 LEU HD2 H 0.925 0.000 1 46 9 9 LEU HG H 1.596 0.000 1 47 10 10 SER H H 8.746 0.000 1 48 10 10 SER HA H 4.405 0.000 1 49 10 10 SER HB2 H 3.890 0.000 2 50 10 10 SER HB3 H 3.767 0.000 2 51 11 11 ARG H H 8.381 0.000 1 52 11 11 ARG HA H 3.595 0.000 1 53 11 11 ARG HB2 H 0.896 0.000 2 54 11 11 ARG HB3 H 0.508 0.000 2 55 11 11 ARG HD2 H 2.066 0.000 2 56 11 11 ARG HD3 H 1.639 0.000 2 57 11 11 ARG HG2 H -0.023 0.000 2 58 11 11 ARG HG3 H -0.416 0.000 2 59 12 12 ASN H H 8.316 0.000 1 60 12 12 ASN HA H 4.806 0.000 1 61 12 12 ASN HB2 H 2.660 0.000 2 62 12 12 ASN HB3 H 2.458 0.000 2 63 13 13 TYR H H 9.093 0.000 1 64 13 13 TYR HA H 4.865 0.000 1 65 13 13 TYR HB2 H 3.170 0.000 2 66 13 13 TYR HB3 H 2.880 0.000 2 67 14 14 GLY H H 7.990 0.000 1 68 14 14 GLY HA2 H 4.010 0.000 2 69 14 14 GLY HA3 H 3.477 0.000 2 70 15 15 LYS H H 8.697 0.000 1 71 15 15 LYS HA H 4.598 0.000 1 72 15 15 LYS HB2 H 1.684 0.000 2 73 15 15 LYS HB3 H 1.505 0.000 2 74 15 15 LYS HD2 H 1.608 0.000 2 75 15 15 LYS HD3 H 1.407 0.000 2 76 15 15 LYS HE2 H 2.936 0.000 1 77 15 15 LYS HE3 H 2.936 0.000 1 78 15 15 LYS HG2 H 1.317 0.000 2 79 15 15 LYS HG3 H 1.264 0.000 2 80 16 16 GLY H H 8.349 0.000 1 81 16 16 GLY HA2 H 4.363 0.000 2 82 16 16 GLY HA3 H 3.688 0.000 2 83 17 17 SER H H 8.579 0.000 1 84 17 17 SER HA H 4.650 0.000 1 85 17 17 SER HB2 H 3.955 0.000 2 86 17 17 SER HB3 H 3.816 0.000 2 87 18 18 GLY H H 8.200 0.000 1 88 18 18 GLY HA2 H 3.923 0.000 2 89 18 18 GLY HA3 H 3.341 0.000 2 90 19 19 SER H H 7.548 0.000 1 91 19 19 SER HA H 4.109 0.000 1 92 19 19 SER HB2 H 3.548 0.000 2 93 19 19 SER HB3 H 3.394 0.000 2 94 20 20 PHE H H 8.641 0.000 1 95 20 20 PHE HA H 4.708 0.000 1 96 20 20 PHE HB2 H 3.158 0.000 2 97 20 20 PHE HB3 H 2.904 0.000 2 98 21 21 THR H H 9.177 0.000 1 99 21 21 THR HA H 4.332 0.000 1 100 21 21 THR HB H 4.113 0.000 1 101 21 21 THR HG2 H 1.039 0.000 1 102 22 22 ASN H H 8.895 0.000 1 103 22 22 ASN HA H 5.008 0.000 1 104 22 22 ASN HB2 H 2.769 0.000 2 105 22 22 ASN HB3 H 1.725 0.000 2 106 22 22 ASN HD21 H 7.306 0.000 1 107 22 22 ASN HD22 H 6.922 0.000 1 108 23 23 TYR H H 9.428 0.000 1 109 23 23 TYR HA H 5.725 0.000 1 110 23 23 TYR HB2 H 2.733 0.000 1 111 23 23 TYR HB3 H 2.733 0.000 1 112 23 23 TYR HD1 H 6.682 0.000 1 113 23 23 TYR HD2 H 6.682 0.000 1 114 23 23 TYR HE1 H 6.796 0.000 1 115 23 23 TYR HE2 H 6.796 0.000 1 116 24 24 TYR H H 9.800 0.000 1 117 24 24 TYR HA H 5.141 0.000 1 118 24 24 TYR HB2 H 2.642 0.000 1 119 24 24 TYR HB3 H 2.642 0.000 1 120 24 24 TYR HD1 H 6.630 0.000 1 121 24 24 TYR HD2 H 6.630 0.000 1 122 24 24 TYR HE1 H 6.834 0.000 1 123 24 24 TYR HE2 H 6.834 0.000 1 124 25 25 TYR H H 10.492 0.000 1 125 25 25 TYR HA H 4.394 0.000 1 126 25 25 TYR HB2 H 3.109 0.000 2 127 25 25 TYR HB3 H 2.788 0.000 2 128 25 25 TYR HD1 H 6.946 0.000 1 129 25 25 TYR HD2 H 6.946 0.000 1 130 25 25 TYR HE1 H 7.177 0.000 1 131 25 25 TYR HE2 H 7.177 0.000 1 132 26 26 ASP H H 8.656 0.000 1 133 26 26 ASP HA H 4.524 0.000 1 134 26 26 ASP HB2 H 2.818 0.000 2 135 26 26 ASP HB3 H 1.873 0.000 2 136 27 27 LYS H H 8.314 0.000 1 137 27 27 LYS HA H 3.710 0.000 1 138 27 27 LYS HB2 H 1.986 0.000 2 139 27 27 LYS HB3 H 1.860 0.000 2 140 27 27 LYS HD2 H 1.762 0.000 1 141 27 27 LYS HD3 H 1.762 0.000 1 142 27 27 LYS HE2 H 3.046 0.000 1 143 27 27 LYS HE3 H 3.046 0.000 1 144 27 27 LYS HG2 H 1.538 0.000 1 145 27 27 LYS HG3 H 1.538 0.000 1 146 28 28 ALA H H 8.217 0.000 1 147 28 28 ALA HA H 4.140 0.000 1 148 28 28 ALA HB H 1.524 0.000 1 149 29 29 THR H H 7.010 0.000 1 150 29 29 THR HA H 4.431 0.000 1 151 29 29 THR HG2 H 1.087 0.000 1 152 30 30 SER H H 7.756 0.000 1 153 30 30 SER HA H 3.872 0.000 1 154 30 30 SER HB2 H 4.126 0.000 2 155 30 30 SER HB3 H 4.026 0.000 2 156 31 31 SER H H 7.321 0.000 1 157 31 31 SER HA H 4.731 0.000 1 158 31 31 SER HB2 H 3.714 0.000 2 159 31 31 SER HB3 H 3.678 0.000 2 160 32 32 CYS H H 8.935 0.000 1 161 32 32 CYS HA H 5.431 0.000 1 162 32 32 CYS HB2 H 3.406 0.000 2 163 32 32 CYS HB3 H 2.533 0.000 2 164 33 33 LYS H H 8.848 0.000 1 165 33 33 LYS HA H 4.802 0.000 1 166 33 33 LYS HB2 H 1.230 0.000 1 167 33 33 LYS HB3 H 1.230 0.000 1 168 33 33 LYS HD2 H 1.995 0.000 2 169 33 33 LYS HD3 H 1.554 0.000 2 170 33 33 LYS HE2 H 2.902 0.000 1 171 33 33 LYS HE3 H 2.902 0.000 1 172 33 33 LYS HG2 H 1.644 0.000 2 173 33 33 LYS HG3 H 1.175 0.000 2 174 34 34 THR H H 8.172 0.000 1 175 34 34 THR HA H 5.027 0.000 1 176 34 34 THR HB H 3.992 0.000 1 177 34 34 THR HG2 H 0.750 0.000 1 178 35 35 PHE H H 9.298 0.000 1 179 35 35 PHE HA H 4.956 0.000 1 180 35 35 PHE HB2 H 3.298 0.000 2 181 35 35 PHE HB3 H 2.650 0.000 2 182 35 35 PHE HD1 H 7.068 0.000 1 183 35 35 PHE HD2 H 7.068 0.000 1 184 35 35 PHE HE1 H 7.308 0.000 1 185 35 35 PHE HE2 H 7.308 0.000 1 186 36 36 ARG H H 8.421 0.000 1 187 36 36 ARG HA H 4.509 0.000 1 188 36 36 ARG HB2 H 1.744 0.000 2 189 36 36 ARG HB3 H 1.507 0.000 2 190 36 36 ARG HD2 H 2.962 0.000 1 191 36 36 ARG HD3 H 2.962 0.000 1 192 36 36 ARG HG2 H 1.373 0.000 2 193 36 36 ARG HG3 H 1.324 0.000 2 194 37 37 TYR H H 8.675 0.000 1 195 37 37 TYR HA H 4.904 0.000 1 196 37 37 TYR HB2 H 2.709 0.000 2 197 37 37 TYR HB3 H 2.427 0.000 2 198 38 38 ARG H H 8.469 0.000 1 199 38 38 ARG HA H 4.293 0.000 1 200 38 38 ARG HB2 H 1.851 0.000 2 201 38 38 ARG HB3 H 1.777 0.000 2 202 38 38 ARG HD2 H 3.194 0.000 1 203 38 38 ARG HD3 H 3.194 0.000 1 204 38 38 ARG HG2 H 1.594 0.000 1 205 38 38 ARG HG3 H 1.594 0.000 1 206 39 39 GLY H H 8.696 0.000 1 207 40 40 SER H H 7.568 0.000 1 208 40 40 SER HA H 4.850 0.000 1 209 40 40 SER HB2 H 3.743 0.000 2 210 40 40 SER HB3 H 3.706 0.000 2 211 41 41 GLY H H 8.913 0.000 1 212 41 41 GLY HA2 H 4.042 0.000 2 213 41 41 GLY HA3 H 3.922 0.000 2 214 42 42 GLY H H 9.134 0.000 1 215 43 43 ASN H H 8.595 0.000 1 216 43 43 ASN HA H 4.540 0.000 1 217 43 43 ASN HB2 H 2.974 0.000 1 218 43 43 ASN HB3 H 2.974 0.000 1 219 45 45 ASN HB2 H 2.878 0.000 1 220 45 45 ASN HB3 H 2.878 0.000 1 221 46 46 ARG H H 7.194 0.000 1 222 46 46 ARG HA H 4.776 0.000 1 223 46 46 ARG HB2 H 1.458 0.000 1 224 46 46 ARG HB3 H 1.458 0.000 1 225 46 46 ARG HD2 H 3.074 0.000 1 226 46 46 ARG HD3 H 3.074 0.000 1 227 46 46 ARG HG2 H 1.118 0.000 2 228 46 46 ARG HG3 H 1.056 0.000 2 229 47 47 PHE H H 9.821 0.000 1 230 47 47 PHE HA H 4.958 0.000 1 231 47 47 PHE HB2 H 3.300 0.000 2 232 47 47 PHE HB3 H 2.888 0.000 2 233 47 47 PHE HD1 H 6.933 0.000 1 234 47 47 PHE HD2 H 6.933 0.000 1 235 47 47 PHE HE1 H 7.561 0.000 1 236 47 47 PHE HE2 H 7.561 0.000 1 237 48 48 LYS H H 9.851 0.000 1 238 48 48 LYS HA H 4.366 0.000 1 239 48 48 LYS HB2 H 2.039 0.000 2 240 48 48 LYS HB3 H 1.779 0.000 2 241 48 48 LYS HD2 H 1.671 0.000 2 242 48 48 LYS HD3 H 1.593 0.000 2 243 48 48 LYS HE2 H 3.052 0.000 1 244 48 48 LYS HE3 H 3.052 0.000 1 245 48 48 LYS HG2 H 1.365 0.000 1 246 48 48 LYS HG3 H 1.365 0.000 1 247 49 49 THR H H 7.212 0.000 1 248 49 49 THR HA H 4.654 0.000 1 249 49 49 THR HB H 4.491 0.000 1 250 49 49 THR HG2 H 1.216 0.000 1 251 50 50 LEU H H 8.060 0.000 1 252 50 50 LEU HA H 2.905 0.000 1 253 50 50 LEU HB2 H 1.327 0.000 2 254 50 50 LEU HB3 H 1.223 0.000 2 255 50 50 LEU HD1 H 0.801 0.000 2 256 50 50 LEU HD2 H 0.762 0.000 2 257 50 50 LEU HG H 1.179 0.000 1 258 51 51 GLU H H 8.924 0.000 1 259 51 51 GLU HA H 3.880 0.000 1 260 51 51 GLU HB2 H 1.966 0.000 2 261 51 51 GLU HB3 H 1.842 0.000 2 262 51 51 GLU HG2 H 2.399 0.000 2 263 51 51 GLU HG3 H 2.193 0.000 2 264 52 52 ASP H H 7.863 0.000 1 265 52 52 ASP HA H 4.357 0.000 1 266 52 52 ASP HB2 H 2.810 0.000 2 267 52 52 ASP HB3 H 2.748 0.000 2 268 53 53 CYS H H 7.044 0.000 1 269 53 53 CYS HA H 1.886 0.000 1 270 53 53 CYS HB2 H 3.038 0.000 2 271 53 53 CYS HB3 H 2.672 0.000 2 272 54 54 GLU H H 8.840 0.000 1 273 54 54 GLU HA H 3.634 0.000 1 274 54 54 GLU HB2 H 2.507 0.000 2 275 54 54 GLU HB3 H 1.838 0.000 2 276 54 54 GLU HG2 H 1.926 0.000 1 277 54 54 GLU HG3 H 1.926 0.000 1 278 55 55 ALA H H 8.292 0.000 1 279 55 55 ALA HA H 3.999 0.000 1 280 55 55 ALA HB H 1.403 0.000 1 281 56 56 THR H H 7.184 0.000 1 282 56 56 THR HA H 3.924 0.000 1 283 56 56 THR HB H 3.724 0.000 1 284 56 56 THR HG2 H 1.194 0.000 1 285 57 57 CYS H H 7.658 0.000 1 286 57 57 CYS HA H 4.711 0.000 1 287 57 57 CYS HB2 H 1.817 0.000 2 288 57 57 CYS HB3 H 1.533 0.000 2 289 58 58 VAL H H 8.253 0.000 1 290 58 58 VAL HA H 4.138 0.000 1 291 58 58 VAL HB H 2.180 0.000 1 292 58 58 VAL HG1 H 0.964 0.000 1 293 58 58 VAL HG2 H 0.964 0.000 1 294 59 59 THR H H 8.143 0.000 1 295 59 59 THR HA H 4.272 0.000 1 296 59 59 THR HB H 4.172 0.000 1 297 59 59 THR HG2 H 1.089 0.000 1 298 60 60 ALA H H 8.074 0.000 1 299 60 60 ALA HA H 4.347 0.000 1 300 60 60 ALA HB H 1.346 0.000 1 301 61 61 GLU H H 7.964 0.000 1 302 61 61 GLU HA H 4.086 0.000 1 303 61 61 GLU HB2 H 2.019 0.000 2 304 61 61 GLU HB3 H 1.866 0.000 2 305 61 61 GLU HG2 H 2.024 0.000 2 306 61 61 GLU HG3 H 2.196 0.000 2 stop_ save_