data_19249 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the PAI subdomain of Sleeping Beauty transposase ; _BMRB_accession_number 19249 _BMRB_flat_file_name bmr19249.str _Entry_type original _Submission_date 2013-05-17 _Accession_date 2013-05-17 _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 Eubanks Claire . . 2 Schreifels Jeff . . 3 Aronovich Elena . . 4 Carlson Daniel . . 5 Hacjkett Perry . . 6 Nesmelova Irina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 274 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2013-12-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structural analysis of Sleeping Beauty transposase binding to DNA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24243759 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carpentier Claire E. . 2 Schreifels Jeffrey M. . 3 Aronovich Elena L. . 4 Carlson Daniel F. . 5 Hackett Perry B. . 6 Nesmelova Irina V. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 23 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23 _Page_last 33 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PAI subdomain of Sleeping Beauty transposase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAI subdomain of Sleeping Beauty transposase' $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 entity _Molecular_mass 6394.522 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; ASMGKSKEISQDLRKKIVDL HKSGSSLGAISKRLKVPRSS VQTIVRKYKHHGTTQHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 MET 4 GLY 5 LYS 6 SER 7 LYS 8 GLU 9 ILE 10 SER 11 GLN 12 ASP 13 LEU 14 ARG 15 LYS 16 LYS 17 ILE 18 VAL 19 ASP 20 LEU 21 HIS 22 LYS 23 SER 24 GLY 25 SER 26 SER 27 LEU 28 GLY 29 ALA 30 ILE 31 SER 32 LYS 33 ARG 34 LEU 35 LYS 36 VAL 37 PRO 38 ARG 39 SER 40 SER 41 VAL 42 GLN 43 THR 44 ILE 45 VAL 46 ARG 47 LYS 48 TYR 49 LYS 50 HIS 51 HIS 52 GLY 53 THR 54 THR 55 GLN 56 HIS 57 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2M8E "Nmr Structure Of The Pai Subdomain Of Sleeping Beauty Transposase" 100.00 57 100.00 100.00 2.89e-30 EMBL CDQ61086 "unnamed protein product [Oncorhynchus mykiss]" 92.98 115 98.11 98.11 1.43e-26 EMBL CDQ84631 "unnamed protein product [Oncorhynchus mykiss]" 92.98 1003 98.11 98.11 9.87e-24 GB AFR53956 "transposase [Cloning vector pT2/Gene-Trap]" 92.98 340 100.00 100.00 2.90e-25 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 . . . . . . 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 . pET21a(+) 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 $entity 0.15 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.15 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 20 . mM pH 7 . pH pressure 1 . atm temperature 273 . 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 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 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-15N HSQC' '2D 1H-1H TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PAI subdomain of Sleeping Beauty transposase' _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 ALA HA H 4.297 0.020 1 2 1 1 ALA HB H 1.591 0.020 1 3 1 1 ALA H H 8.295 0.020 1 4 1 1 ALA N N 123.470 0.3 1 5 2 2 SER H H 8.216 0.020 1 6 2 2 SER HA H 4.148 0.020 1 7 2 2 SER N N 119.504 0.3 1 8 3 3 MET H H 8.370 0.020 1 9 3 3 MET HA H 4.293 0.020 1 10 3 3 MET HB2 H 2.204 0.020 2 11 3 3 MET HB3 H 1.901 0.020 2 12 3 3 MET HG2 H 1.552 0.020 1 13 3 3 MET HG3 H 1.552 0.020 1 14 3 3 MET N N 121.232 0.3 1 15 4 4 GLY H H 8.509 0.020 1 16 4 4 GLY HA2 H 4.010 0.020 1 17 4 4 GLY HA3 H 4.010 0.020 1 18 4 4 GLY N N 110.044 0.3 1 19 5 5 LYS H H 8.301 0.020 1 20 5 5 LYS HA H 4.402 0.020 1 21 5 5 LYS HB2 H 1.834 0.020 1 22 5 5 LYS HB3 H 1.834 0.020 1 23 5 5 LYS HG2 H 1.490 0.020 1 24 5 5 LYS HG3 H 1.490 0.020 1 25 5 5 LYS N N 121.232 0.3 1 26 6 6 SER H H 8.215 0.020 1 27 6 6 SER HA H 4.305 0.020 1 28 6 6 SER N N 120.486 0.3 1 29 7 7 LYS H H 8.504 0.020 1 30 7 7 LYS HA H 4.280 0.020 1 31 7 7 LYS HB2 H 1.941 0.020 1 32 7 7 LYS HB3 H 1.941 0.020 1 33 7 7 LYS N N 123.967 0.3 1 34 8 8 GLU H H 8.386 0.020 1 35 8 8 GLU HA H 4.323 0.020 1 36 8 8 GLU HB2 H 2.002 0.020 1 37 8 8 GLU HB3 H 2.002 0.020 1 38 8 8 GLU HG2 H 2.292 0.020 1 39 8 8 GLU HG3 H 2.292 0.020 1 40 8 8 GLU N N 122.475 0.3 1 41 9 9 ILE H H 8.434 0.020 1 42 9 9 ILE HA H 4.390 0.020 1 43 9 9 ILE HB H 1.836 0.020 1 44 9 9 ILE HG12 H 1.490 0.020 1 45 9 9 ILE HG13 H 1.490 0.020 1 46 9 9 ILE N N 123.504 0.3 1 47 10 10 SER H H 8.440 0.020 1 48 10 10 SER HA H 4.454 0.020 1 49 10 10 SER HB2 H 3.929 0.020 1 50 10 10 SER HB3 H 3.929 0.020 1 51 10 10 SER N N 117.254 0.3 1 52 11 11 GLN H H 9.073 0.020 1 53 11 11 GLN HA H 4.441 0.020 1 54 11 11 GLN HB2 H 2.174 0.020 1 55 11 11 GLN HB3 H 2.174 0.020 1 56 11 11 GLN HG2 H 2.525 0.020 1 57 11 11 GLN HG3 H 2.525 0.020 1 58 11 11 GLN HE21 H 7.674 0.020 1 59 11 11 GLN HE22 H 6.961 0.020 1 60 11 11 GLN N N 121.678 0.3 1 61 12 12 ASP H H 8.509 0.020 1 62 12 12 ASP HA H 4.415 0.020 1 63 12 12 ASP HB2 H 2.642 0.020 1 64 12 12 ASP HB3 H 2.642 0.020 1 65 12 12 ASP N N 118.249 0.3 1 66 13 13 LEU H H 7.739 0.020 1 67 13 13 LEU HA H 4.179 0.020 1 68 13 13 LEU HB2 H 1.802 0.020 2 69 13 13 LEU HB3 H 1.631 0.020 2 70 13 13 LEU HD1 H 1.064 0.020 1 71 13 13 LEU HD2 H 1.064 0.020 1 72 13 13 LEU N N 122.227 0.3 1 73 14 14 ARG H H 8.456 0.020 1 74 14 14 ARG HA H 3.768 0.020 1 75 14 14 ARG HB2 H 1.918 0.020 2 76 14 14 ARG HB3 H 1.759 0.020 2 77 14 14 ARG HG2 H 1.625 0.020 1 78 14 14 ARG HG3 H 1.625 0.020 1 79 14 14 ARG N N 119.492 0.3 1 80 15 15 LYS H H 7.835 0.020 1 81 15 15 LYS HA H 3.942 0.020 1 82 15 15 LYS HB2 H 1.959 0.020 1 83 15 15 LYS HB3 H 1.959 0.020 1 84 15 15 LYS HG2 H 1.538 0.020 1 85 15 15 LYS HG3 H 1.538 0.020 1 86 15 15 LYS N N 117.503 0.3 1 87 16 16 LYS H H 7.642 0.020 1 88 16 16 LYS HA H 4.139 0.020 1 89 16 16 LYS HB2 H 1.985 0.020 1 90 16 16 LYS HB3 H 1.985 0.020 1 91 16 16 LYS HG2 H 1.502 0.020 1 92 16 16 LYS HG3 H 1.502 0.020 1 93 16 16 LYS HD2 H 1.683 0.020 1 94 16 16 LYS HD3 H 1.683 0.020 1 95 16 16 LYS N N 118.746 0.3 1 96 17 17 ILE H H 8.349 0.020 1 97 17 17 ILE HA H 3.430 0.020 1 98 17 17 ILE HB H 2.064 0.020 1 99 17 17 ILE HG12 H 1.886 0.020 2 100 17 17 ILE HG13 H 1.672 0.020 2 101 17 17 ILE HG2 H 0.874 0.020 1 102 17 17 ILE HD1 H 0.779 0.020 1 103 17 17 ILE N N 119.243 0.3 1 104 18 18 VAL H H 7.910 0.020 1 105 18 18 VAL HA H 3.286 0.020 1 106 18 18 VAL HB H 1.999 0.020 1 107 18 18 VAL HG1 H 0.818 0.020 2 108 18 18 VAL HG2 H 0.512 0.020 2 109 18 18 VAL N N 118.995 0.3 1 110 19 19 ASP H H 8.654 0.020 1 111 19 19 ASP HA H 4.362 0.020 1 112 19 19 ASP HB2 H 2.802 0.020 1 113 19 19 ASP HB3 H 2.802 0.020 1 114 19 19 ASP N N 120.735 0.3 1 115 20 20 LEU H H 8.343 0.020 1 116 20 20 LEU HA H 4.139 0.020 1 117 20 20 LEU HB2 H 2.012 0.020 1 118 20 20 LEU HB3 H 2.012 0.020 1 119 20 20 LEU HG H 1.314 0.020 1 120 20 20 LEU HD1 H 0.983 0.020 1 121 20 20 LEU HD2 H 0.983 0.020 1 122 20 20 LEU N N 120.780 0.3 1 123 21 21 HIS H H 8.670 0.020 1 124 21 21 HIS HA H 4.415 0.020 1 125 21 21 HIS HB2 H 3.346 0.020 2 126 21 21 HIS HB3 H 2.949 0.020 2 127 21 21 HIS HD2 H 6.728 0.020 1 128 21 21 HIS N N 122.724 0.3 1 129 22 22 LYS H H 9.097 0.020 1 130 22 22 LYS HA H 3.837 0.020 1 131 22 22 LYS HB2 H 1.934 0.020 1 132 22 22 LYS HB3 H 1.934 0.020 1 133 22 22 LYS HG2 H 1.523 0.020 1 134 22 22 LYS HG3 H 1.523 0.020 1 135 22 22 LYS HD2 H 1.721 0.020 1 136 22 22 LYS HD3 H 1.721 0.020 1 137 22 22 LYS N N 121.277 0.3 1 138 23 23 SER H H 7.658 0.020 1 139 23 23 SER HA H 4.507 0.020 1 140 23 23 SER HB2 H 4.192 0.020 2 141 23 23 SER HB3 H 3.982 0.020 2 142 23 23 SER N N 111.785 0.3 1 143 24 24 GLY H H 7.669 0.020 1 144 24 24 GLY HA2 H 4.416 0.020 2 145 24 24 GLY HA3 H 3.680 0.020 2 146 24 24 GLY N N 108.056 0.3 1 147 25 25 SER H H 7.947 0.020 1 148 25 25 SER HA H 4.520 0.020 1 149 25 25 SER HB2 H 3.745 0.020 2 150 25 25 SER HB3 H 3.469 0.020 2 151 25 25 SER N N 117.752 0.3 1 152 26 26 SER H H 8.749 0.020 1 153 26 26 SER N N 119.954 0.3 1 154 27 27 LEU H H 8.761 0.020 1 155 27 27 LEU HA H 4.540 0.020 1 156 27 27 LEU N N 121.232 0.3 1 157 28 28 GLY H H 8.843 0.020 1 158 28 28 GLY HA2 H 4.029 0.020 2 159 28 28 GLY HA3 H 3.717 0.020 2 160 28 28 GLY N N 105.556 0.3 1 161 29 29 ALA H H 7.996 0.020 1 162 29 29 ALA HA H 4.201 0.020 1 163 29 29 ALA HB H 1.577 0.020 1 164 29 29 ALA N N 125.956 0.3 1 165 30 30 ILE H H 8.439 0.020 1 166 30 30 ILE HA H 3.467 0.020 1 167 30 30 ILE HB H 2.060 0.020 1 168 30 30 ILE HG12 H 1.925 0.020 1 169 30 30 ILE HG2 H 0.906 0.020 1 170 30 30 ILE HD1 H 0.803 0.020 1 171 30 30 ILE N N 119.787 0.3 1 172 31 31 SER H H 8.017 0.020 1 173 31 31 SER HA H 4.271 0.020 1 174 31 31 SER HB2 H 4.097 0.020 1 175 31 31 SER HB3 H 4.097 0.020 1 176 31 31 SER N N 112.282 0.3 1 177 32 32 LYS H H 8.022 0.020 1 178 32 32 LYS HA H 4.152 0.020 1 179 32 32 LYS HB2 H 1.933 0.020 1 180 32 32 LYS HB3 H 1.933 0.020 1 181 32 32 LYS HG2 H 1.677 0.020 1 182 32 32 LYS HG3 H 1.677 0.020 1 183 32 32 LYS N N 118.497 0.3 1 184 33 33 ARG H H 8.226 0.020 1 185 33 33 ARG HA H 4.126 0.020 1 186 33 33 ARG HB2 H 1.841 0.020 1 187 33 33 ARG HB3 H 1.841 0.020 1 188 33 33 ARG N N 118.746 0.3 1 189 34 34 LEU H H 8.199 0.020 1 190 34 34 LEU HA H 4.403 0.020 1 191 34 34 LEU HB2 H 1.642 0.020 1 192 34 34 LEU HB3 H 1.642 0.020 1 193 34 34 LEU HD1 H 0.810 0.020 1 194 34 34 LEU HD2 H 0.810 0.020 1 195 34 34 LEU N N 113.774 0.3 1 196 35 35 LYS H H 7.776 0.020 1 197 35 35 LYS HA H 3.995 0.020 1 198 35 35 LYS HB2 H 2.175 0.020 1 199 35 35 LYS HB3 H 2.175 0.020 1 200 35 35 LYS HG2 H 1.393 0.020 1 201 35 35 LYS HG3 H 1.393 0.020 1 202 35 35 LYS HD2 H 1.891 0.020 1 203 35 35 LYS HD3 H 1.891 0.020 1 204 35 35 LYS HE2 H 3.087 0.020 1 205 35 35 LYS HE3 H 3.087 0.020 1 206 35 35 LYS N N 116.757 0.3 1 207 36 36 VAL H H 7.621 0.020 1 208 36 36 VAL HB H 1.788 0.020 1 209 36 36 VAL HG1 H 0.992 0.020 2 210 36 36 VAL HG2 H 0.847 0.020 2 211 36 36 VAL N N 115.514 0.3 1 212 37 37 PRO HA H 3.986 0.020 1 213 37 37 PRO HB2 H 2.552 0.020 2 214 37 37 PRO HB3 H 1.982 0.020 2 215 37 37 PRO HG2 H 2.059 0.020 1 216 37 37 PRO HG3 H 2.059 0.020 1 217 37 37 PRO HD2 H 3.597 0.020 1 218 37 37 PRO HD3 H 3.597 0.020 1 219 38 38 ARG H H 9.180 0.020 1 220 38 38 ARG HA H 4.425 0.020 1 221 38 38 ARG HB2 H 1.973 0.020 1 222 38 38 ARG HB3 H 1.973 0.020 1 223 38 38 ARG N N 127.231 0.3 1 224 39 39 SER H H 8.895 0.020 1 225 39 39 SER HA H 4.226 0.020 1 226 39 39 SER HB2 H 3.976 0.020 1 227 39 39 SER HB3 H 3.976 0.020 1 228 39 39 SER N N 112.531 0.3 1 229 40 40 SER H H 7.284 0.020 1 230 40 40 SER HA H 4.481 0.020 1 231 40 40 SER HB2 H 4.008 0.020 2 232 40 40 SER HB3 H 3.837 0.020 2 233 40 40 SER N N 118.995 0.3 1 234 41 41 VAL H H 7.717 0.020 1 235 41 41 VAL HA H 3.411 0.020 1 236 41 41 VAL HB H 2.294 0.020 1 237 41 41 VAL HG1 H 1.039 0.020 2 238 41 41 VAL HG2 H 0.902 0.020 2 239 41 41 VAL N N 121.729 0.3 1 240 42 42 GLN H H 8.718 0.020 1 241 42 42 GLN HA H 3.885 0.020 1 242 42 42 GLN HB2 H 2.135 0.020 1 243 42 42 GLN HB3 H 2.135 0.020 1 244 42 42 GLN HG2 H 2.301 0.020 1 245 42 42 GLN HG3 H 2.301 0.020 1 246 42 42 GLN HE21 H 7.532 0.020 1 247 42 42 GLN HE22 H 6.945 0.020 1 248 42 42 GLN N N 117.503 0.3 1 249 43 43 THR H H 7.819 0.020 1 250 43 43 THR HA H 4.353 0.020 1 251 43 43 THR HB H 3.950 0.020 1 252 43 43 THR HG2 H 1.299 0.020 1 253 43 43 THR N N 115.265 0.3 1 254 44 44 ILE H H 7.761 0.020 1 255 44 44 ILE HA H 3.758 0.020 1 256 44 44 ILE HB H 2.038 0.020 1 257 44 44 ILE HG12 H 1.664 0.020 2 258 44 44 ILE HG13 H 1.393 0.020 2 259 44 44 ILE HD1 H 0.937 0.020 1 260 44 44 ILE N N 121.978 0.3 1 261 45 45 VAL H H 8.447 0.020 1 262 45 45 VAL HA H 3.499 0.020 1 263 45 45 VAL HB H 1.865 0.020 1 264 45 45 VAL HG1 H 0.671 0.020 2 265 45 45 VAL HG2 H 0.397 0.020 2 266 45 45 VAL N N 118.992 0.3 1 267 46 46 ARG H H 8.247 0.020 1 268 46 46 ARG HA H 4.014 0.020 1 269 46 46 ARG HB2 H 1.958 0.020 1 270 46 46 ARG HB3 H 1.958 0.020 1 271 46 46 ARG HG2 H 1.800 0.020 1 272 46 46 ARG HG3 H 1.800 0.020 1 273 46 46 ARG N N 119.492 0.3 1 274 47 47 LYS H H 7.878 0.020 1 275 47 47 LYS HB2 H 1.894 0.020 1 276 47 47 LYS HB3 H 1.894 0.020 1 277 47 47 LYS HG2 H 1.559 0.020 1 278 47 47 LYS HG3 H 1.559 0.020 1 279 47 47 LYS N N 118.000 0.3 1 280 48 48 TYR H H 7.942 0.020 1 281 48 48 TYR HA H 4.435 0.020 1 282 48 48 TYR HB2 H 3.121 0.020 1 283 48 48 TYR HB3 H 3.121 0.020 1 284 48 48 TYR HD1 H 7.172 0.020 1 285 48 48 TYR HD2 H 7.172 0.020 1 286 48 48 TYR HE1 H 6.891 0.020 1 287 48 48 TYR HE2 H 6.891 0.020 1 288 48 48 TYR N N 119.989 0.3 1 289 49 49 LYS H H 8.135 0.020 1 290 49 49 LYS HA H 3.982 0.020 1 291 49 49 LYS HB2 H 1.775 0.020 1 292 49 49 LYS HB3 H 1.775 0.020 1 293 49 49 LYS HG2 H 1.365 0.020 1 294 49 49 LYS HG3 H 1.365 0.020 1 295 49 49 LYS HD2 H 1.495 0.020 1 296 49 49 LYS HD3 H 1.495 0.020 1 297 49 49 LYS N N 120.735 0.3 1 298 50 50 HIS H H 8.081 0.020 1 299 50 50 HIS HA H 4.573 0.020 1 300 50 50 HIS HB2 H 3.141 0.020 1 301 50 50 HIS HB3 H 3.141 0.020 1 302 50 50 HIS N N 118.000 0.3 1 303 51 51 HIS H H 8.361 0.020 1 304 51 51 HIS HA H 4.614 0.020 1 305 51 51 HIS HB2 H 3.064 0.020 1 306 51 51 HIS HB3 H 3.064 0.020 1 307 51 51 HIS N N 119.870 0.3 1 308 52 52 GLY H H 8.429 0.020 1 309 52 52 GLY HA2 H 3.979 0.020 1 310 52 52 GLY HA3 H 3.979 0.020 1 311 52 52 GLY N N 109.796 0.3 1 312 53 53 THR H H 8.151 0.020 1 313 53 53 THR HA H 4.507 0.020 1 314 53 53 THR HB H 4.317 0.020 1 315 53 53 THR HG2 H 1.236 0.020 1 316 53 53 THR N N 113.525 0.3 1 317 54 54 THR H H 8.295 0.020 1 318 54 54 THR HA H 4.395 0.020 1 319 54 54 THR HB H 4.244 0.020 1 320 54 54 THR HG2 H 1.289 0.020 1 321 54 54 THR N N 116.508 0.3 1 322 55 55 GLN H H 8.472 0.020 1 323 55 55 GLN HA H 4.362 0.020 1 324 55 55 GLN HB2 H 2.015 0.020 1 325 55 55 GLN HB3 H 2.015 0.020 1 326 55 55 GLN HG2 H 2.375 0.020 1 327 55 55 GLN HG3 H 2.375 0.020 1 328 55 55 GLN N N 122.972 0.3 1 stop_ save_