data_19228 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Pdx1 Homeodomain in the DNA-Bound State ; _BMRB_accession_number 19228 _BMRB_flat_file_name bmr19228.str _Entry_type original _Submission_date 2013-05-06 _Accession_date 2013-05-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone chemical shifts' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Showalter Scott A. . 2 Bastidas Monique . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 61 "13C chemical shifts" 184 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-11 update BMRB 'update entry citation' 2013-07-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19227 'Pdx1 (apo form)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Thermodynamic and Structural Determinants of Differential Pdx1 Binding to Elements from the Insulin and IAPP Promoters.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23796517 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bastidas Monique . . 2 Showalter Scott A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3360 _Page_last 3377 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Pdx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Pdx1 $Pdx1 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_Pdx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pdx1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GPGNKRTRTAYTRAQLLELE KEFLFNKYISRPRRVELAVM LNLTERHIKIWFQNRRMKWK KEED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 143 GLY 2 144 PRO 3 145 GLY 4 146 ASN 5 147 LYS 6 148 ARG 7 149 THR 8 150 ARG 9 151 THR 10 152 ALA 11 153 TYR 12 154 THR 13 155 ARG 14 156 ALA 15 157 GLN 16 158 LEU 17 159 LEU 18 160 GLU 19 161 LEU 20 162 GLU 21 163 LYS 22 164 GLU 23 165 PHE 24 166 LEU 25 167 PHE 26 168 ASN 27 169 LYS 28 170 TYR 29 171 ILE 30 172 SER 31 173 ARG 32 174 PRO 33 175 ARG 34 176 ARG 35 177 VAL 36 178 GLU 37 179 LEU 38 180 ALA 39 181 VAL 40 182 MET 41 183 LEU 42 184 ASN 43 185 LEU 44 186 THR 45 187 GLU 46 188 ARG 47 189 HIS 48 190 ILE 49 191 LYS 50 192 ILE 51 193 TRP 52 194 PHE 53 195 GLN 54 196 ASN 55 197 ARG 56 198 ARG 57 199 MET 58 200 LYS 59 201 TRP 60 202 LYS 61 203 LYS 62 204 GLU 63 205 GLU 64 206 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 BMRB 19227 Pdx1 100.00 64 100.00 100.00 1.17e-37 PDB 2H1K "Crystal Structure Of The Pdx1 Homeodomain In Complex With Dna" 96.88 63 98.39 98.39 1.10e-34 DBJ BAB32045 "unnamed protein product [Mus musculus]" 95.31 284 100.00 100.00 1.13e-34 DBJ BAG74161 "pancreatic and duodenal homeobox 1 [synthetic construct]" 95.31 283 100.00 100.00 1.34e-34 EMBL CAA34746 "unnamed protein product [Xenopus laevis]" 95.31 271 100.00 100.00 1.86e-32 EMBL CAA52389 "IPF1 [Mus musculus]" 95.31 284 100.00 100.00 1.13e-34 EMBL CAA68169 "insulin promoter factor 1 (IPF-1) [Homo sapiens]" 95.31 283 100.00 100.00 1.34e-34 GB AAA18355 "islet/duodenum homeobox-1 [Rattus norvegicus]" 95.31 283 100.00 100.00 2.75e-34 GB AAA74012 "insulin promoter factor 1 [Homo sapiens]" 95.31 283 100.00 100.00 1.34e-34 GB AAA88820 "insulin promoter factor 1 [Homo sapiens]" 95.31 283 100.00 100.00 1.34e-34 GB AAB18252 "homeodomain protein PDX1 [Mesocricetus auratus]" 95.31 283 100.00 100.00 2.81e-34 GB AAB29317 "somatostatin transactivating factor-1 [Rattus sp.]" 95.31 283 100.00 100.00 1.49e-34 PIR I65249 "homeoprotein 13A - rat (fragment)" 65.63 42 100.00 100.00 2.03e-20 REF NP_000200 "pancreas/duodenum homeobox protein 1 [Homo sapiens]" 95.31 283 100.00 100.00 1.34e-34 REF NP_001074947 "pancreas/duodenum homeobox protein 1 [Pan troglodytes]" 95.31 283 100.00 100.00 1.27e-34 REF NP_001135456 "pancreas/duodenum homeobox protein 1 [Sus scrofa]" 95.31 282 100.00 100.00 4.55e-35 REF NP_001165682 "pancreas/duodenum homeobox protein 1 [Xenopus laevis]" 95.31 271 100.00 100.00 1.86e-32 REF NP_001179065 "pancreas/duodenum homeobox protein 1 [Bos taurus]" 95.31 285 100.00 100.00 2.94e-35 SP A1YF08 "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" 95.31 284 100.00 100.00 1.31e-34 SP A1YG85 "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" 95.31 283 100.00 100.00 1.34e-34 SP A2T756 "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" 95.31 283 100.00 100.00 1.27e-34 SP P14837 "RecName: Full=Pancreas/duodenum homeobox protein 1; Short=PDX-1; AltName: Full=Homeobox protein 8; Short=XlHbox-8" 95.31 271 100.00 100.00 1.86e-32 SP P52945 "RecName: Full=Pancreas/duodenum homeobox protein 1; Short=PDX-1; AltName: Full=Glucose-sensitive factor; Short=GSF; AltName: Fu" 95.31 283 100.00 100.00 1.34e-34 TPG DAA23869 "TPA: pancreatic and duodenal homeobox 1-like [Bos taurus]" 95.31 285 100.00 100.00 2.94e-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 $Pdx1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Pdx1 'recombinant technology' . Escherichia coli . pET-47b 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 $Pdx1 300 uM '[U-99% 13C; U-99% 15N]' 'potassium cacodylate' 100 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Pdx1-DNA complex' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pdx1 300 uM '[U-99% 13C; U-99% 15N]' DNA 500 uM 'natural abundance' 'potassium cacodylate' 100 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 0.2 . M pH 7.3 . pH pressure 1 . 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 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 DSS H 1 'methyl protons' ppm 0.0 external indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 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_pdx1_dna _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Pdx1 _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 1 145 3 GLY H H 8.64 0.05 1 2 145 3 GLY C C 171.10 0.10 1 3 145 3 GLY CA C 42.62 0.10 1 4 145 3 GLY N N 109.80 0.10 1 5 146 4 ASN H H 8.21 0.05 1 6 146 4 ASN C C 172.10 0.10 1 7 146 4 ASN CA C 50.49 0.10 1 8 146 4 ASN CB C 36.51 0.10 1 9 146 4 ASN N N 118.60 0.10 1 10 147 5 LYS H H 8.30 0.05 1 11 147 5 LYS C C 173.90 0.10 1 12 147 5 LYS CA C 53.51 0.10 1 13 147 5 LYS CB C 30.90 0.10 1 14 147 5 LYS N N 122.10 0.10 1 15 148 6 ARG H H 8.83 0.05 1 16 148 6 ARG C C 173.40 0.10 1 17 148 6 ARG CA C 53.40 0.10 1 18 148 6 ARG CB C 29.07 0.10 1 19 148 6 ARG N N 124.10 0.10 1 20 149 7 THR H H 8.37 0.05 1 21 149 7 THR C C 170.60 0.10 1 22 149 7 THR CA C 59.07 0.10 1 23 149 7 THR CB C 67.63 0.10 1 24 149 7 THR N N 117.20 0.10 1 25 150 8 ARG H H 8.66 0.05 1 26 150 8 ARG C C 171.90 0.10 1 27 150 8 ARG CA C 52.93 0.10 1 28 150 8 ARG CB C 30.99 0.10 1 29 150 8 ARG N N 123.90 0.10 1 30 151 9 THR H H 7.86 0.05 1 31 151 9 THR C C 169.30 0.10 1 32 151 9 THR CA C 62.25 0.10 1 33 151 9 THR CB C 66.59 0.10 1 34 151 9 THR N N 126.20 0.10 1 35 152 10 ALA H H 8.35 0.05 1 36 152 10 ALA C C 173.90 0.10 1 37 152 10 ALA CA C 47.46 0.10 1 38 152 10 ALA CB C 16.15 0.10 1 39 152 10 ALA N N 129.70 0.10 1 40 153 11 TYR H H 8.34 0.05 1 41 153 11 TYR C C 174.80 0.10 1 42 153 11 TYR CA C 56.40 0.10 1 43 153 11 TYR CB C 37.21 0.10 1 44 153 11 TYR N N 124.40 0.10 1 45 154 12 THR H H 9.02 0.05 1 46 154 12 THR C C 172.60 0.10 1 47 154 12 THR CA C 57.41 0.10 1 48 154 12 THR CB C 68.28 0.10 1 49 154 12 THR N N 113.80 0.10 1 50 155 13 ARG H H 8.88 0.05 1 51 155 13 ARG C C 175.70 0.10 1 52 155 13 ARG CA C 56.85 0.10 1 53 155 13 ARG CB C 26.46 0.10 1 54 155 13 ARG N N 121.10 0.10 1 55 156 14 ALA H H 8.26 0.05 1 56 156 14 ALA C C 178.30 0.10 1 57 156 14 ALA CA C 52.55 0.10 1 58 156 14 ALA CB C 15.60 0.10 1 59 156 14 ALA N N 119.20 0.10 1 60 157 15 GLN H H 7.67 0.05 1 61 157 15 GLN C C 174.90 0.10 1 62 157 15 GLN CA C 56.21 0.10 1 63 157 15 GLN CB C 25.48 0.10 1 64 157 15 GLN N N 116.60 0.10 1 65 158 16 LEU H H 8.18 0.05 1 66 158 16 LEU C C 176.30 0.10 1 67 158 16 LEU CA C 55.10 0.10 1 68 158 16 LEU CB C 38.82 0.10 1 69 158 16 LEU N N 117.60 0.10 1 70 159 17 LEU H H 8.23 0.05 1 71 159 17 LEU C C 177.60 0.10 1 72 159 17 LEU CA C 55.63 0.10 1 73 159 17 LEU CB C 39.29 0.10 1 74 159 17 LEU N N 118.50 0.10 1 75 160 18 GLU H H 7.08 0.05 1 76 160 18 GLU C C 176.70 0.10 1 77 160 18 GLU CA C 55.70 0.10 1 78 160 18 GLU CB C 26.79 0.10 1 79 160 18 GLU N N 117.40 0.10 1 80 161 19 LEU H H 7.83 0.05 1 81 161 19 LEU C C 174.80 0.10 1 82 161 19 LEU CA C 55.76 0.10 1 83 161 19 LEU N N 122.30 0.10 1 84 162 20 GLU H H 8.33 0.05 1 85 162 20 GLU C C 177.00 0.10 1 86 162 20 GLU CA C 56.28 0.10 1 87 162 20 GLU CB C 26.36 0.10 1 88 162 20 GLU N N 118.00 0.10 1 89 163 21 LYS H H 7.64 0.05 1 90 163 21 LYS C C 176.30 0.10 1 91 163 21 LYS CA C 57.15 0.10 1 92 163 21 LYS CB C 29.63 0.10 1 93 163 21 LYS N N 119.50 0.10 1 94 164 22 GLU H H 7.80 0.05 1 95 164 22 GLU C C 175.60 0.10 1 96 164 22 GLU CA C 56.60 0.10 1 97 164 22 GLU CB C 25.87 0.10 1 98 164 22 GLU N N 120.70 0.10 1 99 165 23 PHE H H 8.68 0.05 1 100 165 23 PHE C C 173.50 0.10 1 101 165 23 PHE CA C 57.95 0.10 1 102 165 23 PHE CB C 36.65 0.10 1 103 165 23 PHE N N 121.10 0.10 1 104 166 24 LEU H H 7.91 0.05 1 105 166 24 LEU C C 176.10 0.10 1 106 166 24 LEU CA C 54.44 0.10 1 107 166 24 LEU CB C 38.98 0.10 1 108 166 24 LEU N N 116.80 0.10 1 109 167 25 PHE H H 7.37 0.05 1 110 167 25 PHE C C 173.50 0.10 1 111 167 25 PHE CA C 57.09 0.10 1 112 167 25 PHE CB C 36.91 0.10 1 113 167 25 PHE N N 118.40 0.10 1 114 168 26 ASN H H 8.49 0.05 1 115 168 26 ASN C C 169.90 0.10 1 116 168 26 ASN CA C 50.64 0.10 1 117 168 26 ASN CB C 38.12 0.10 1 118 168 26 ASN N N 117.90 0.10 1 119 169 27 LYS H H 7.98 0.05 1 120 169 27 LYS C C 171.80 0.10 1 121 169 27 LYS CA C 54.50 0.10 1 122 169 27 LYS CB C 29.28 0.10 1 123 169 27 LYS N N 121.10 0.10 1 124 170 28 TYR H H 7.64 0.05 1 125 170 28 TYR C C 172.00 0.10 1 126 170 28 TYR CA C 53.96 0.10 1 127 170 28 TYR CB C 37.69 0.10 1 128 170 28 TYR N N 114.40 0.10 1 129 171 29 ILE H H 8.10 0.05 1 130 171 29 ILE C C 172.00 0.10 1 131 171 29 ILE CA C 56.10 0.10 1 132 171 29 ILE CB C 38.13 0.10 1 133 171 29 ILE N N 119.40 0.10 1 134 172 30 SER H H 8.53 0.05 1 135 172 30 SER C C 171.40 0.10 1 136 172 30 SER CA C 54.64 0.10 1 137 172 30 SER CB C 62.27 0.10 1 138 172 30 SER N N 123.60 0.10 1 139 173 31 ARG H H 9.13 0.05 1 140 173 31 ARG C C 172.00 0.10 1 141 173 31 ARG CA C 59.22 0.10 1 142 173 31 ARG CB C 24.46 0.10 1 143 173 31 ARG N N 121.30 0.10 1 144 174 32 PRO C C 177.10 0.10 1 145 174 32 PRO CA C 63.47 0.10 1 146 174 32 PRO CB C 27.91 0.10 1 147 175 33 ARG H H 7.24 0.05 1 148 175 33 ARG C C 174.90 0.10 1 149 175 33 ARG CA C 54.26 0.10 1 150 175 33 ARG CB C 26.55 0.10 1 151 175 33 ARG N N 117.50 0.10 1 152 176 34 ARG H H 8.55 0.05 1 153 176 34 ARG C C 175.20 0.10 1 154 176 34 ARG CA C 58.12 0.10 1 155 176 34 ARG CB C 28.66 0.10 1 156 176 34 ARG N N 121.20 0.10 1 157 177 35 VAL H H 8.09 0.05 1 158 177 35 VAL C C 175.00 0.10 1 159 177 35 VAL CA C 64.02 0.10 1 160 177 35 VAL CB C 29.08 0.10 1 161 177 35 VAL N N 118.30 0.10 1 162 178 36 GLU H H 7.60 0.05 1 163 178 36 GLU C C 177.30 0.10 1 164 178 36 GLU CA C 56.95 0.10 1 165 178 36 GLU CB C 27.81 0.10 1 166 178 36 GLU N N 119.10 0.10 1 167 179 37 LEU H H 8.67 0.05 1 168 179 37 LEU C C 175.30 0.10 1 169 179 37 LEU CA C 54.87 0.10 1 170 179 37 LEU CB C 40.09 0.10 1 171 179 37 LEU N N 119.90 0.10 1 172 180 38 ALA H H 8.23 0.05 1 173 180 38 ALA C C 177.10 0.10 1 174 180 38 ALA CA C 53.88 0.10 1 175 180 38 ALA CB C 14.65 0.10 1 176 180 38 ALA N N 122.30 0.10 1 177 181 39 VAL H H 7.85 0.05 1 178 181 39 VAL C C 177.10 0.10 1 179 181 39 VAL CA C 63.36 0.10 1 180 181 39 VAL CB C 29.26 0.10 1 181 181 39 VAL N N 116.70 0.10 1 182 182 40 MET H H 7.95 0.05 1 183 182 40 MET C C 175.20 0.10 1 184 182 40 MET CA C 56.26 0.10 1 185 182 40 MET CB C 31.09 0.10 1 186 182 40 MET N N 119.50 0.10 1 187 183 41 LEU H H 8.16 0.05 1 188 183 41 LEU C C 173.30 0.10 1 189 183 41 LEU CA C 51.63 0.10 1 190 183 41 LEU CB C 39.88 0.10 1 191 183 41 LEU N N 114.10 0.10 1 192 184 42 ASN H H 7.83 0.05 1 193 184 42 ASN C C 171.60 0.10 1 194 184 42 ASN CA C 51.81 0.10 1 195 184 42 ASN CB C 34.24 0.10 1 196 184 42 ASN N N 117.10 0.10 1 197 185 43 LEU H H 8.64 0.05 1 198 185 43 LEU C C 172.90 0.10 1 199 185 43 LEU CA C 50.05 0.10 1 200 185 43 LEU CB C 45.08 0.10 1 201 185 43 LEU N N 119.60 0.10 1 202 186 44 THR H H 8.60 0.05 1 203 186 44 THR C C 173.90 0.10 1 204 186 44 THR CA C 58.16 0.10 1 205 186 44 THR CB C 69.91 0.10 1 206 186 44 THR N N 110.60 0.10 1 207 187 45 GLU H H 9.27 0.05 1 208 187 45 GLU C C 175.30 0.10 1 209 187 45 GLU CA C 58.13 0.10 1 210 187 45 GLU CB C 26.95 0.10 1 211 187 45 GLU N N 120.40 0.10 1 212 188 46 ARG H H 8.01 0.05 1 213 188 46 ARG C C 175.30 0.10 1 214 188 46 ARG CA C 57.19 0.10 1 215 188 46 ARG CB C 27.01 0.10 1 216 188 46 ARG N N 120.20 0.10 1 217 189 47 HIS H H 7.76 0.05 1 218 189 47 HIS C C 176.40 0.10 1 219 189 47 HIS CA C 60.15 0.10 1 220 189 47 HIS CB C 28.57 0.10 1 221 189 47 HIS N N 116.90 0.10 1 222 190 48 ILE H H 7.38 0.05 1 223 190 48 ILE C C 174.70 0.10 1 224 190 48 ILE CA C 61.50 0.10 1 225 190 48 ILE CB C 34.77 0.10 1 226 190 48 ILE N N 116.50 0.10 1 227 191 49 LYS H H 8.64 0.05 1 228 191 49 LYS C C 177.10 0.10 1 229 191 49 LYS CA C 57.61 0.10 1 230 191 49 LYS CB C 30.27 0.10 1 231 191 49 LYS N N 121.10 0.10 1 232 192 50 ILE H H 8.38 0.05 1 233 192 50 ILE C C 173.80 0.10 1 234 192 50 ILE CA C 61.55 0.10 1 235 192 50 ILE CB C 35.13 0.10 1 236 192 50 ILE N N 119.40 0.10 1 237 193 51 TRP H H 8.78 0.05 1 238 193 51 TRP C C 177.60 0.10 1 239 193 51 TRP CA C 59.97 0.10 1 240 193 51 TRP CB C 25.87 0.10 1 241 193 51 TRP N N 122.70 0.10 1 242 194 52 PHE H H 8.88 0.05 1 243 194 52 PHE C C 175.40 0.10 1 244 194 52 PHE CA C 60.84 0.10 1 245 194 52 PHE CB C 36.54 0.10 1 246 194 52 PHE N N 118.10 0.10 1 247 195 53 GLN H H 7.73 0.05 1 248 195 53 GLN C C 176.90 0.10 1 249 195 53 GLN CA C 57.19 0.10 1 250 195 53 GLN CB C 24.76 0.10 1 251 195 53 GLN N N 116.90 0.10 1 252 196 54 ASN H H 8.34 0.05 1 253 196 54 ASN C C 175.50 0.10 1 254 196 54 ASN CA C 53.28 0.10 1 255 196 54 ASN CB C 35.44 0.10 1 256 196 54 ASN N N 118.50 0.10 1 257 197 55 ARG H H 8.70 0.05 1 258 197 55 ARG C C 177.50 0.10 1 259 197 55 ARG CA C 53.68 0.10 1 260 197 55 ARG CB C 24.88 0.10 1 261 197 55 ARG N N 125.30 0.10 1 262 198 56 ARG H H 8.14 0.05 1 263 198 56 ARG C C 176.20 0.10 1 264 198 56 ARG CA C 58.59 0.10 1 265 198 56 ARG CB C 28.81 0.10 1 266 198 56 ARG N N 119.10 0.10 1 267 199 57 MET H H 7.38 0.05 1 268 199 57 MET C C 174.70 0.10 1 269 199 57 MET CA C 54.92 0.10 1 270 199 57 MET CB C 30.30 0.10 1 271 199 57 MET N N 118.60 0.10 1 272 200 58 LYS H H 7.73 0.05 1 273 200 58 LYS C C 175.50 0.10 1 274 200 58 LYS CA C 56.96 0.10 1 275 200 58 LYS CB C 30.22 0.10 1 276 200 58 LYS N N 121.80 0.10 1 277 201 59 TRP H H 8.28 0.05 1 278 201 59 TRP C C 174.90 0.10 1 279 201 59 TRP CA C 57.21 0.10 1 280 201 59 TRP CB C 26.49 0.10 1 281 201 59 TRP N N 119.80 0.10 1 282 202 60 LYS H H 7.92 0.05 1 283 202 60 LYS C C 175.30 0.10 1 284 202 60 LYS CA C 56.12 0.10 1 285 202 60 LYS CB C 29.51 0.10 1 286 202 60 LYS N N 117.50 0.10 1 287 203 61 LYS H H 7.47 0.05 1 288 203 61 LYS C C 174.90 0.10 1 289 203 61 LYS CA C 54.83 0.10 1 290 203 61 LYS CB C 30.15 0.10 1 291 203 61 LYS N N 117.00 0.10 1 292 204 62 GLU H H 7.75 0.05 1 293 204 62 GLU C C 174.00 0.10 1 294 204 62 GLU CA C 54.59 0.10 1 295 204 62 GLU CB C 27.68 0.10 1 296 204 62 GLU N N 118.60 0.10 1 297 205 63 GLU H H 7.86 0.05 1 298 205 63 GLU C C 172.60 0.10 1 299 205 63 GLU CA C 53.69 0.10 1 300 205 63 GLU CB C 27.59 0.10 1 301 205 63 GLU N N 120.30 0.10 1 302 206 64 ASP H H 7.75 0.05 1 303 206 64 ASP C C 178.20 0.10 1 304 206 64 ASP CA C 53.34 0.10 1 305 206 64 ASP CB C 39.56 0.10 1 306 206 64 ASP N N 126.50 0.10 1 stop_ save_