data_18947 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SpnDE1 ; _BMRB_accession_number 18947 _BMRB_flat_file_name bmr18947.str _Entry_type original _Submission_date 2013-01-11 _Accession_date 2013-01-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift values for the dimerization element from the first module of spinosyn synthase' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zheng Jianting T. . 2 Fage Christopher D. . 3 Demeler Borries . . 4 Hoffman David W. . 5 Keatinge-Clay Adrian T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 326 "13C chemical shifts" 237 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-05-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The missing linker: a dimerization motif located within polyketide synthase modules.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23489133 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zheng Jianting . . 2 Fage Christopher D. . 3 Demeler Borries . . 4 Hoffman David W. . 5 Keatinge-Clay Adrian T. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 8 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1263 _Page_last 1270 _Year 2013 _Details . loop_ _Keyword Crystallography Dimer Dimerization 'Dimerization element' NMR PKS Polyketide 'Polyketide synthase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SpnDE1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SpnDE1 $SpnDE1 stop_ _System_molecular_weight 7800 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function Dimerization stop_ _Database_query_date . _Details Dimer save_ ######################## # Monomeric polymers # ######################## save_SpnDE1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SpnDE1 _Molecular_mass 7800 _Mol_thiol_state 'not present' loop_ _Biological_function Dimerization stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GSHMALRESSAGDMGRRVEA KFWGAVEHEDVESLARVLGI VDDGAAVDSLRSALPVLAGW QRTRTTESIMDQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 ALA 6 6 LEU 7 7 ARG 8 8 GLU 9 9 SER 10 10 SER 11 11 ALA 12 12 GLY 13 13 ASP 14 14 MET 15 15 GLY 16 16 ARG 17 17 ARG 18 18 VAL 19 19 GLU 20 20 ALA 21 21 LYS 22 22 PHE 23 23 TRP 24 24 GLY 25 25 ALA 26 26 VAL 27 27 GLU 28 28 HIS 29 29 GLU 30 30 ASP 31 31 VAL 32 32 GLU 33 33 SER 34 34 LEU 35 35 ALA 36 36 ARG 37 37 VAL 38 38 LEU 39 39 GLY 40 40 ILE 41 41 VAL 42 42 ASP 43 43 ASP 44 44 GLY 45 45 ALA 46 46 ALA 47 47 VAL 48 48 ASP 49 49 SER 50 50 LEU 51 51 ARG 52 52 SER 53 53 ALA 54 54 LEU 55 55 PRO 56 56 VAL 57 57 LEU 58 58 ALA 59 59 GLY 60 60 TRP 61 61 GLN 62 62 ARG 63 63 THR 64 64 ARG 65 65 THR 66 66 THR 67 67 GLU 68 68 SER 69 69 ILE 70 70 MET 71 71 ASP 72 72 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 GB AAG23264 "polyketide synthase loading and extender module 1 [Saccharopolyspora spinosa]" 94.44 2595 100.00 100.00 3.67e-34 REF WP_010309393 "polyketide synthase [Saccharopolyspora spinosa]" 94.44 2595 100.00 100.00 3.67e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $SpnDE1 'High GC Gram+' 60894 Bacteria . Saccharopolyspora spinosa SpnA 'Residues 1877-1944' 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 $SpnDE1 'recombinant technology' . Escherichia coli BL21(DE3) pET28b 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 $SpnDE1 7 mM [U-15N] $SpnDE1 7 mM [U-13C] 'sodium phosphate' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 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' 0.100 . M pH 7.0 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 SpnDE1 _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 11 11 ALA H H 8.36 0.02 1 2 11 11 ALA HA H 4.30 0.02 1 3 11 11 ALA HB H 1.41 0.02 1 4 11 11 ALA C C 177.9 0.3 1 5 11 11 ALA CA C 53.2 0.3 1 6 11 11 ALA CB C 19.2 0.3 1 7 11 11 ALA N N 125.9 0.3 1 8 12 12 GLY H H 8.35 0.02 1 9 12 12 GLY HA2 H 3.95 0.02 2 10 12 12 GLY HA3 H 3.95 0.02 2 11 12 12 GLY C C 173.7 0.3 1 12 12 12 GLY CA C 45.6 0.3 1 13 12 12 GLY N N 107.7 0.3 1 14 13 13 ASP H H 8.19 0.02 1 15 13 13 ASP HA H 4.59 0.02 1 16 13 13 ASP HB2 H 2.72 0.02 2 17 13 13 ASP HB3 H 2.72 0.02 2 18 13 13 ASP C C 176.6 0.3 1 19 13 13 ASP CA C 54.9 0.3 1 20 13 13 ASP CB C 41.3 0.3 1 21 13 13 ASP N N 120.9 0.3 1 22 14 14 MET H H 8.50 0.02 1 23 14 14 MET HA H 4.33 0.02 1 24 14 14 MET HB2 H 2.11 0.02 2 25 14 14 MET HB3 H 2.11 0.02 2 26 14 14 MET HG2 H 2.56 0.02 2 27 14 14 MET HG3 H 2.65 0.02 2 28 14 14 MET HE H 2.06 0.02 1 29 14 14 MET C C 177.0 0.3 1 30 14 14 MET CA C 57.1 0.3 1 31 14 14 MET CB C 32.2 0.3 1 32 14 14 MET CG C 32.2 0.3 1 33 14 14 MET CE C 17.3 0.3 1 34 14 14 MET N N 121.0 0.3 1 35 15 15 GLY H H 8.47 0.02 1 36 15 15 GLY HA2 H 3.91 0.02 2 37 15 15 GLY HA3 H 3.91 0.02 2 38 15 15 GLY C C 174.7 0.3 1 39 15 15 GLY CA C 46.4 0.3 1 40 15 15 GLY N N 108.6 0.3 1 41 16 16 ARG H H 8.04 0.02 1 42 16 16 ARG HA H 4.29 0.02 1 43 16 16 ARG HB2 H 1.93 0.02 2 44 16 16 ARG HB3 H 1.93 0.02 2 45 16 16 ARG C C 177.5 0.3 1 46 16 16 ARG CA C 57.7 0.3 1 47 16 16 ARG CB C 30.5 0.3 1 48 16 16 ARG N N 120.9 0.3 1 49 17 17 ARG H H 8.26 0.02 1 50 17 17 ARG HA H 4.26 0.02 1 51 17 17 ARG HB2 H 2.00 0.02 2 52 17 17 ARG HB3 H 2.00 0.02 2 53 17 17 ARG HG2 H 1.79 0.02 2 54 17 17 ARG HG3 H 1.67 0.02 2 55 17 17 ARG C C 177.9 0.3 1 56 17 17 ARG CA C 58.5 0.3 1 57 17 17 ARG CB C 30.3 0.3 1 58 17 17 ARG CG C 28.0 0.3 1 59 17 17 ARG N N 121.2 0.3 1 60 18 18 VAL H H 8.24 0.02 1 61 18 18 VAL HA H 3.89 0.02 1 62 18 18 VAL HB H 2.22 0.02 1 63 18 18 VAL HG1 H 1.14 0.02 2 64 18 18 VAL HG2 H 1.14 0.02 2 65 18 18 VAL C C 177.0 0.3 1 66 18 18 VAL CA C 65.9 0.3 1 67 18 18 VAL CB C 31.9 0.3 1 68 18 18 VAL CG1 C 22.0 0.3 2 69 18 18 VAL CG2 C 22.0 0.3 2 70 18 18 VAL N N 121.0 0.3 1 71 19 19 GLU H H 8.38 0.02 1 72 19 19 GLU HA H 4.17 0.02 1 73 19 19 GLU HB2 H 2.39 0.02 2 74 19 19 GLU HB3 H 2.28 0.02 2 75 19 19 GLU HG2 H 2.56 0.02 2 76 19 19 GLU HG3 H 2.42 0.02 2 77 19 19 GLU C C 177.0 0.3 1 78 19 19 GLU CA C 59.6 0.3 1 79 19 19 GLU CB C 29.2 0.3 1 80 19 19 GLU CG C 36.4 0.3 1 81 19 19 GLU N N 121.8 0.3 1 82 20 20 ALA H H 8.05 0.02 1 83 20 20 ALA HA H 4.49 0.02 1 84 20 20 ALA HB H 1.63 0.02 1 85 20 20 ALA C C 181.0 0.3 1 86 20 20 ALA CA C 55.3 0.3 1 87 20 20 ALA CB C 18.3 0.3 1 88 20 20 ALA N N 120.5 0.3 1 89 21 21 LYS H H 8.03 0.02 1 90 21 21 LYS HA H 4.17 0.02 1 91 21 21 LYS HB2 H 2.13 0.02 2 92 21 21 LYS HB3 H 1.90 0.02 2 93 21 21 LYS HG2 H 1.72 0.02 2 94 21 21 LYS HG3 H 1.50 0.02 2 95 21 21 LYS HE2 H 2.98 0.02 2 96 21 21 LYS HE3 H 2.98 0.02 2 97 21 21 LYS C C 178.6 0.3 1 98 21 21 LYS CA C 59.1 0.3 1 99 21 21 LYS CB C 32.5 0.3 1 100 21 21 LYS CG C 25.2 0.3 1 101 21 21 LYS CE C 42.2 0.3 1 102 21 21 LYS N N 119.9 0.3 1 103 22 22 PHE H H 8.33 0.02 1 104 22 22 PHE HA H 3.71 0.02 1 105 22 22 PHE HB2 H 3.43 0.02 2 106 22 22 PHE HB3 H 2.81 0.02 2 107 22 22 PHE HD1 H 5.79 0.02 3 108 22 22 PHE HD2 H 5.79 0.02 3 109 22 22 PHE HE1 H 5.95 0.02 3 110 22 22 PHE HE2 H 5.95 0.02 3 111 22 22 PHE HZ H 6.58 0.02 1 112 22 22 PHE C C 175.1 0.3 1 113 22 22 PHE CA C 62.1 0.3 1 114 22 22 PHE CB C 38.7 0.3 1 115 22 22 PHE N N 121.8 0.3 1 116 23 23 TRP H H 8.50 0.02 1 117 23 23 TRP HA H 4.42 0.02 1 118 23 23 TRP HB2 H 3.48 0.02 2 119 23 23 TRP HB3 H 3.15 0.02 2 120 23 23 TRP HD1 H 7.59 0.02 1 121 23 23 TRP HE1 H 11.55 0.02 1 122 23 23 TRP HE3 H 7.35 0.02 1 123 23 23 TRP HZ2 H 6.64 0.02 1 124 23 23 TRP HZ3 H 6.86 0.02 1 125 23 23 TRP HH2 H 5.86 0.02 1 126 23 23 TRP C C 178.5 0.3 1 127 23 23 TRP CA C 59.7 0.3 1 128 23 23 TRP CB C 29.3 0.3 1 129 23 23 TRP N N 118.2 0.3 1 130 23 23 TRP NE1 N 131.0 0.3 1 131 24 24 GLY H H 8.50 0.02 1 132 24 24 GLY HA2 H 4.01 0.02 2 133 24 24 GLY HA3 H 3.90 0.02 2 134 24 24 GLY C C 174.9 0.3 1 135 24 24 GLY CA C 47.2 0.3 1 136 24 24 GLY N N 108.4 0.3 1 137 25 25 ALA H H 7.56 0.02 1 138 25 25 ALA HA H 4.32 0.02 1 139 25 25 ALA HB H 1.35 0.02 1 140 25 25 ALA C C 179.3 0.3 1 141 25 25 ALA CA C 55.1 0.3 1 142 25 25 ALA CB C 17.6 0.3 1 143 25 25 ALA N N 124.6 0.3 1 144 26 26 VAL H H 7.74 0.02 1 145 26 26 VAL HA H 3.31 0.02 1 146 26 26 VAL HB H 2.24 0.02 1 147 26 26 VAL HG1 H 0.91 0.02 2 148 26 26 VAL HG2 H 0.25 0.02 2 149 26 26 VAL C C 177.7 0.3 1 150 26 26 VAL CA C 66.8 0.3 1 151 26 26 VAL CB C 31.7 0.3 1 152 26 26 VAL CG1 C 22.0 0.3 2 153 26 26 VAL CG2 C 22.5 0.3 2 154 26 26 VAL N N 118.1 0.3 1 155 27 27 GLU H H 8.60 0.02 1 156 27 27 GLU HA H 3.89 0.02 1 157 27 27 GLU HB2 H 2.24 0.02 2 158 27 27 GLU HB3 H 2.00 0.02 2 159 27 27 GLU HG2 H 2.24 0.02 2 160 27 27 GLU HG3 H 2.10 0.02 2 161 27 27 GLU C C 177.3 0.3 1 162 27 27 GLU CA C 59.6 0.3 1 163 27 27 GLU CB C 29.7 0.3 1 164 27 27 GLU CG C 36.7 0.3 1 165 27 27 GLU N N 119.0 0.3 1 166 28 28 HIS H H 7.42 0.02 1 167 28 28 HIS HA H 4.62 0.02 1 168 28 28 HIS HB2 H 3.53 0.02 2 169 28 28 HIS HB3 H 3.00 0.02 2 170 28 28 HIS C C 172.4 0.3 1 171 28 28 HIS CA C 55.8 0.3 1 172 28 28 HIS CB C 29.5 0.3 1 173 28 28 HIS N N 113.6 0.3 1 174 29 29 GLU H H 8.35 0.02 1 175 29 29 GLU HA H 3.47 0.02 1 176 29 29 GLU HB2 H 2.23 0.02 2 177 29 29 GLU HB3 H 2.02 0.02 2 178 29 29 GLU HG2 H 2.12 0.02 2 179 29 29 GLU HG3 H 2.03 0.02 2 180 29 29 GLU C C 173.7 0.3 1 181 29 29 GLU CA C 57.7 0.3 1 182 29 29 GLU CB C 27.9 0.3 1 183 29 29 GLU N N 120.7 0.3 1 184 30 30 ASP H H 8.11 0.02 1 185 30 30 ASP HA H 4.81 0.02 1 186 30 30 ASP HB2 H 2.99 0.02 2 187 30 30 ASP HB3 H 2.43 0.02 2 188 30 30 ASP C C 174.9 0.3 1 189 30 30 ASP CA C 51.9 0.3 1 190 30 30 ASP CB C 41.0 0.3 1 191 30 30 ASP N N 118.2 0.3 1 192 31 31 VAL H H 8.34 0.02 1 193 31 31 VAL HA H 3.48 0.02 1 194 31 31 VAL HB H 2.02 0.02 1 195 31 31 VAL HG1 H 0.99 0.02 2 196 31 31 VAL HG2 H 0.88 0.02 2 197 31 31 VAL C C 175.5 0.3 1 198 31 31 VAL CA C 65.4 0.3 1 199 31 31 VAL CB C 31.9 0.3 1 200 31 31 VAL CG1 C 23.6 0.3 1 201 31 31 VAL CG2 C 21.0 0.3 1 202 31 31 VAL N N 124.8 0.3 1 203 32 32 GLU H H 8.24 0.02 1 204 32 32 GLU HA H 3.95 0.02 1 205 32 32 GLU HB2 H 2.11 0.02 2 206 32 32 GLU HB3 H 2.00 0.02 2 207 32 32 GLU HG2 H 2.27 0.02 2 208 32 32 GLU HG3 H 2.27 0.02 2 209 32 32 GLU C C 179.0 0.3 1 210 32 32 GLU CA C 60.0 0.3 1 211 32 32 GLU CB C 28.9 0.3 1 212 32 32 GLU CG C 37.0 0.3 1 213 32 32 GLU N N 121.4 0.3 1 214 33 33 SER H H 7.82 0.02 1 215 33 33 SER HA H 4.11 0.02 1 216 33 33 SER HB2 H 3.65 0.02 2 217 33 33 SER HB3 H 3.65 0.02 2 218 33 33 SER C C 176.3 0.3 1 219 33 33 SER CA C 61.5 0.3 1 220 33 33 SER CB C 62.2 0.3 1 221 33 33 SER N N 115.2 0.3 1 222 34 34 LEU H H 8.04 0.02 1 223 34 34 LEU HA H 3.66 0.02 1 224 34 34 LEU HB2 H 1.67 0.02 2 225 34 34 LEU HB3 H 1.28 0.02 2 226 34 34 LEU HG H 1.30 0.02 1 227 34 34 LEU HD1 H 0.51 0.02 2 228 34 34 LEU HD2 H 0.36 0.02 2 229 34 34 LEU C C 176.9 0.3 1 230 34 34 LEU CA C 57.6 0.3 1 231 34 34 LEU CB C 42.0 0.3 1 232 34 34 LEU CG C 26.4 0.3 1 233 34 34 LEU CD1 C 26.9 0.3 2 234 34 34 LEU CD2 C 24.5 0.3 2 235 34 34 LEU N N 122.4 0.3 1 236 35 35 ALA H H 8.70 0.02 1 237 35 35 ALA HA H 3.65 0.02 1 238 35 35 ALA HB H 1.34 0.02 1 239 35 35 ALA C C 178.4 0.3 1 240 35 35 ALA CA C 54.9 0.3 1 241 35 35 ALA CB C 18.5 0.3 1 242 35 35 ALA N N 119.9 0.3 1 243 36 36 ARG H H 7.43 0.02 1 244 36 36 ARG HA H 4.03 0.02 1 245 36 36 ARG HB2 H 1.98 0.02 2 246 36 36 ARG HB3 H 1.90 0.02 2 247 36 36 ARG HG2 H 1.83 0.02 2 248 36 36 ARG HG3 H 1.57 0.02 2 249 36 36 ARG HD2 H 3.25 0.02 2 250 36 36 ARG HD3 H 3.16 0.02 2 251 36 36 ARG C C 179.3 0.3 1 252 36 36 ARG CA C 59.5 0.3 1 253 36 36 ARG CB C 30.1 0.3 1 254 36 36 ARG CG C 28.9 0.3 1 255 36 36 ARG CD C 43.2 0.3 1 256 36 36 ARG N N 116.7 0.3 1 257 37 37 VAL H H 7.97 0.02 1 258 37 37 VAL HA H 3.60 0.02 1 259 37 37 VAL HB H 2.09 0.02 1 260 37 37 VAL HG1 H 0.97 0.02 2 261 37 37 VAL HG2 H 0.75 0.02 2 262 37 37 VAL C C 176.4 0.3 1 263 37 37 VAL CA C 66.2 0.3 1 264 37 37 VAL CB C 31.5 0.3 1 265 37 37 VAL CG1 C 23.0 0.3 2 266 37 37 VAL CG2 C 21.5 0.3 2 267 37 37 VAL N N 122.6 0.3 1 268 38 38 LEU H H 7.60 0.02 1 269 38 38 LEU HA H 3.41 0.02 1 270 38 38 LEU HB2 H 1.34 0.02 2 271 38 38 LEU HB3 H 1.34 0.02 2 272 38 38 LEU HG H 1.21 0.02 1 273 38 38 LEU HD1 H 0.35 0.02 2 274 38 38 LEU HD2 H 0.09 0.02 2 275 38 38 LEU C C 175.8 0.3 1 276 38 38 LEU CA C 55.5 0.3 1 277 38 38 LEU CB C 43.0 0.3 1 278 38 38 LEU CG C 27.3 0.3 1 279 38 38 LEU CD1 C 26.0 0.3 2 280 38 38 LEU CD2 C 22.9 0.3 2 281 38 38 LEU N N 116.0 0.3 1 282 39 39 GLY H H 7.60 0.02 1 283 39 39 GLY HA2 H 4.09 0.02 2 284 39 39 GLY HA3 H 3.95 0.02 2 285 39 39 GLY C C 175.3 0.3 1 286 39 39 GLY CA C 46.6 0.3 1 287 39 39 GLY N N 107.7 0.3 1 288 40 40 ILE H H 7.87 0.02 1 289 40 40 ILE HA H 4.54 0.02 1 290 40 40 ILE HB H 2.22 0.02 1 291 40 40 ILE HG12 H 1.19 0.02 2 292 40 40 ILE HG13 H 1.00 0.02 2 293 40 40 ILE HG2 H 0.80 0.02 1 294 40 40 ILE HD1 H 0.68 0.02 1 295 40 40 ILE C C 174.7 0.3 1 296 40 40 ILE CA C 60.7 0.3 1 297 40 40 ILE CB C 38.3 0.3 1 298 40 40 ILE CG1 C 26.4 0.3 1 299 40 40 ILE CG2 C 17.4 0.3 1 300 40 40 ILE CD1 C 14.4 0.3 1 301 40 40 ILE N N 113.3 0.3 1 302 41 41 VAL H H 7.51 0.02 1 303 41 41 VAL HA H 3.56 0.02 1 304 41 41 VAL HB H 1.87 0.02 1 305 41 41 VAL HG1 H 0.90 0.02 2 306 41 41 VAL HG2 H 0.86 0.02 2 307 41 41 VAL C C 174.9 0.3 1 308 41 41 VAL CA C 64.5 0.3 1 309 41 41 VAL CB C 32.6 0.3 1 310 41 41 VAL CG1 C 21.5 0.3 2 311 41 41 VAL CG2 C 21.0 0.3 2 312 41 41 VAL N N 121.0 0.3 1 313 42 42 ASP H H 8.27 0.02 1 314 42 42 ASP HA H 4.55 0.02 1 315 42 42 ASP HB2 H 2.80 0.02 2 316 42 42 ASP HB3 H 2.57 0.02 2 317 42 42 ASP C C 174.1 0.3 1 318 42 42 ASP CA C 54.6 0.3 1 319 42 42 ASP CB C 40.7 0.3 1 320 42 42 ASP N N 117.8 0.3 1 321 43 43 ASP H H 7.96 0.02 1 322 43 43 ASP HA H 4.78 0.02 1 323 43 43 ASP HB2 H 3.04 0.02 2 324 43 43 ASP HB3 H 2.38 0.02 2 325 43 43 ASP C C 174.6 0.3 1 326 43 43 ASP CA C 52.3 0.3 1 327 43 43 ASP CB C 40.8 0.3 1 328 43 43 ASP N N 121.3 0.3 1 329 44 44 GLY H H 8.45 0.02 1 330 44 44 GLY HA2 H 3.91 0.02 2 331 44 44 GLY HA3 H 3.74 0.02 2 332 44 44 GLY C C 175.2 0.3 1 333 44 44 GLY CA C 47.5 0.3 1 334 44 44 GLY N N 111.5 0.3 1 335 45 45 ALA H H 8.13 0.02 1 336 45 45 ALA HA H 4.27 0.02 1 337 45 45 ALA HB H 1.49 0.02 1 338 45 45 ALA C C 179.9 0.3 1 339 45 45 ALA CA C 54.8 0.3 1 340 45 45 ALA CB C 18.2 0.3 1 341 45 45 ALA N N 123.5 0.3 1 342 46 46 ALA H H 7.79 0.02 1 343 46 46 ALA HA H 4.09 0.02 1 344 46 46 ALA HB H 1.49 0.02 1 345 46 46 ALA C C 179.7 0.3 1 346 46 46 ALA CA C 54.8 0.3 1 347 46 46 ALA CB C 18.6 0.3 1 348 46 46 ALA N N 123.4 0.3 1 349 47 47 VAL H H 8.09 0.02 1 350 47 47 VAL HA H 3.31 0.02 1 351 47 47 VAL HB H 2.10 0.02 1 352 47 47 VAL HG1 H 0.96 0.02 2 353 47 47 VAL HG2 H 0.85 0.02 2 354 47 47 VAL C C 177.5 0.3 1 355 47 47 VAL CA C 67.6 0.3 1 356 47 47 VAL CB C 31.4 0.3 1 357 47 47 VAL CG1 C 24.0 0.3 2 358 47 47 VAL CG2 C 21.5 0.3 2 359 47 47 VAL N N 119.0 0.3 1 360 48 48 ASP H H 8.31 0.02 1 361 48 48 ASP HA H 4.39 0.02 1 362 48 48 ASP HB2 H 2.85 0.02 2 363 48 48 ASP HB3 H 2.69 0.02 2 364 48 48 ASP C C 178.8 0.3 1 365 48 48 ASP CA C 57.8 0.3 1 366 48 48 ASP CB C 40.2 0.3 1 367 48 48 ASP N N 119.9 0.3 1 368 49 49 SER H H 8.03 0.02 1 369 49 49 SER HA H 4.26 0.02 1 370 49 49 SER HB2 H 4.00 0.02 2 371 49 49 SER HB3 H 3.78 0.02 2 372 49 49 SER C C 175.5 0.3 1 373 49 49 SER CA C 62.0 0.3 1 374 49 49 SER CB C 62.5 0.3 1 375 49 49 SER N N 117.0 0.3 1 376 50 50 LEU H H 7.93 0.02 1 377 50 50 LEU HA H 4.04 0.02 1 378 50 50 LEU HB2 H 1.89 0.02 2 379 50 50 LEU HB3 H 1.46 0.02 2 380 50 50 LEU HG H 1.80 0.02 1 381 50 50 LEU HD1 H 0.71 0.02 2 382 50 50 LEU HD2 H 0.71 0.02 2 383 50 50 LEU C C 177.5 0.3 1 384 50 50 LEU CA C 56.9 0.3 1 385 50 50 LEU CB C 42.3 0.3 1 386 50 50 LEU CG C 26.4 0.3 1 387 50 50 LEU CD1 C 23.7 0.3 2 388 50 50 LEU CD2 C 23.7 0.3 2 389 50 50 LEU N N 122.6 0.3 1 390 51 51 ARG H H 8.38 0.02 1 391 51 51 ARG HA H 3.76 0.02 1 392 51 51 ARG HB2 H 2.00 0.02 2 393 51 51 ARG HB3 H 2.00 0.02 2 394 51 51 ARG HG2 H 1.66 0.02 2 395 51 51 ARG HG3 H 1.66 0.02 2 396 51 51 ARG C C 178.6 0.3 1 397 51 51 ARG CA C 60.8 0.3 1 398 51 51 ARG CB C 30.4 0.3 1 399 51 51 ARG CG C 28.9 0.3 1 400 51 51 ARG N N 118.4 0.3 1 401 52 52 SER H H 8.02 0.02 1 402 52 52 SER HA H 4.30 0.02 1 403 52 52 SER HB2 H 4.05 0.02 2 404 52 52 SER HB3 H 4.05 0.02 2 405 52 52 SER C C 174.4 0.3 1 406 52 52 SER CA C 61.2 0.3 1 407 52 52 SER CB C 63.0 0.3 1 408 52 52 SER N N 112.5 0.3 1 409 53 53 ALA H H 7.48 0.02 1 410 53 53 ALA HA H 4.23 0.02 1 411 53 53 ALA HB H 1.35 0.02 1 412 53 53 ALA C C 177.6 0.3 1 413 53 53 ALA CA C 52.9 0.3 1 414 53 53 ALA CB C 19.5 0.3 1 415 53 53 ALA N N 120.8 0.3 1 416 54 54 LEU H H 7.89 0.02 1 417 54 54 LEU HA H 4.07 0.02 1 418 54 54 LEU HB2 H 1.84 0.02 2 419 54 54 LEU HB3 H 1.84 0.02 2 420 54 54 LEU HG H 1.74 0.02 1 421 54 54 LEU HD1 H 0.83 0.02 2 422 54 54 LEU HD2 H 0.77 0.02 2 423 54 54 LEU CA C 60.1 0.3 1 424 54 54 LEU CB C 39.8 0.3 1 425 54 54 LEU CG C 27.6 0.3 1 426 54 54 LEU CD1 C 25.0 0.3 2 427 54 54 LEU CD2 C 25.9 0.3 2 428 54 54 LEU N N 120.0 0.3 1 429 55 55 PRO HA H 4.31 0.02 1 430 55 55 PRO HB2 H 2.44 0.02 2 431 55 55 PRO HB3 H 1.86 0.02 2 432 55 55 PRO HG2 H 2.10 0.02 2 433 55 55 PRO HG3 H 2.10 0.02 2 434 55 55 PRO HD2 H 3.73 0.02 2 435 55 55 PRO HD3 H 3.73 0.02 2 436 55 55 PRO C C 179.4 0.3 1 437 55 55 PRO CA C 66.2 0.3 1 438 55 55 PRO CB C 31.3 0.3 1 439 55 55 PRO CG C 28.9 0.3 1 440 55 55 PRO CD C 50.4 0.3 1 441 56 56 VAL H H 7.16 0.02 1 442 56 56 VAL HA H 3.83 0.02 1 443 56 56 VAL HB H 2.28 0.02 1 444 56 56 VAL HG1 H 1.12 0.02 2 445 56 56 VAL HG2 H 0.99 0.02 2 446 56 56 VAL C C 178.2 0.3 1 447 56 56 VAL CA C 65.1 0.3 1 448 56 56 VAL CB C 32.1 0.3 1 449 56 56 VAL CG1 C 22.0 0.3 2 450 56 56 VAL CG2 C 22.0 0.3 2 451 56 56 VAL N N 117.4 0.3 1 452 57 57 LEU H H 7.84 0.02 1 453 57 57 LEU HA H 4.23 0.02 1 454 57 57 LEU HB2 H 2.00 0.02 2 455 57 57 LEU HB3 H 1.64 0.02 2 456 57 57 LEU HG H 1.87 0.02 1 457 57 57 LEU HD1 H 0.98 0.02 2 458 57 57 LEU HD2 H 0.83 0.02 2 459 57 57 LEU C C 177.5 0.3 1 460 57 57 LEU CA C 58.2 0.3 1 461 57 57 LEU CB C 42.8 0.3 1 462 57 57 LEU CG C 27.4 0.3 1 463 57 57 LEU CD1 C 25.3 0.3 2 464 57 57 LEU CD2 C 25.3 0.3 2 465 57 57 LEU N N 120.0 0.3 1 466 58 58 ALA H H 9.22 0.02 1 467 58 58 ALA HA H 3.96 0.02 1 468 58 58 ALA HB H 1.50 0.02 1 469 58 58 ALA C C 179.5 0.3 1 470 58 58 ALA CA C 55.4 0.3 1 471 58 58 ALA CB C 19.1 0.3 1 472 58 58 ALA N N 121.6 0.3 1 473 59 59 GLY H H 7.96 0.02 1 474 59 59 GLY HA2 H 4.01 0.02 2 475 59 59 GLY HA3 H 3.85 0.02 2 476 59 59 GLY C C 175.3 0.3 1 477 59 59 GLY CA C 47.0 0.3 1 478 59 59 GLY N N 105.0 0.3 1 479 60 60 TRP H H 7.59 0.02 1 480 60 60 TRP HA H 4.50 0.02 1 481 60 60 TRP HB2 H 3.44 0.02 2 482 60 60 TRP HB3 H 3.31 0.02 2 483 60 60 TRP HD1 H 7.30 0.02 1 484 60 60 TRP HE1 H 9.80 0.02 1 485 60 60 TRP HE3 H 7.23 0.02 1 486 60 60 TRP HZ2 H 7.08 0.02 1 487 60 60 TRP HZ3 H 6.24 0.02 1 488 60 60 TRP HH2 H 6.41 0.02 1 489 60 60 TRP C C 177.3 0.3 1 490 60 60 TRP CA C 60.6 0.3 1 491 60 60 TRP CB C 28.4 0.3 1 492 60 60 TRP N N 122.8 0.3 1 493 60 60 TRP NE1 N 130.0 0.3 1 494 61 61 GLN H H 8.53 0.02 1 495 61 61 GLN HA H 3.50 0.02 1 496 61 61 GLN HB2 H 2.21 0.02 2 497 61 61 GLN HB3 H 1.98 0.02 2 498 61 61 GLN HG2 H 2.37 0.02 2 499 61 61 GLN HG3 H 2.19 0.02 2 500 61 61 GLN HE21 H 6.23 0.02 2 501 61 61 GLN HE22 H 7.04 0.02 2 502 61 61 GLN C C 177.1 0.3 1 503 61 61 GLN CA C 57.6 0.3 1 504 61 61 GLN CB C 27.6 0.3 1 505 61 61 GLN CG C 32.3 0.3 1 506 61 61 GLN N N 121.2 0.3 1 507 61 61 GLN NE2 N 108.0 0.3 1 508 62 62 ARG H H 8.05 0.02 1 509 62 62 ARG HA H 3.97 0.02 1 510 62 62 ARG HB2 H 1.84 0.02 2 511 62 62 ARG HB3 H 1.84 0.02 2 512 62 62 ARG HG2 H 1.74 0.02 2 513 62 62 ARG HG3 H 1.55 0.02 2 514 62 62 ARG HD2 H 3.16 0.02 2 515 62 62 ARG HD3 H 3.05 0.02 2 516 62 62 ARG C C 177.3 0.3 1 517 62 62 ARG CA C 58.8 0.3 1 518 62 62 ARG CB C 30.5 0.3 1 519 62 62 ARG CG C 28.7 0.3 1 520 62 62 ARG CD C 43.7 0.3 1 521 62 62 ARG N N 117.6 0.3 1 522 63 63 THR H H 7.62 0.02 1 523 63 63 THR HA H 4.16 0.02 1 524 63 63 THR HB H 4.28 0.02 1 525 63 63 THR HG1 H 5.41 0.02 1 526 63 63 THR HG2 H 1.25 0.02 1 527 63 63 THR C C 174.8 0.3 1 528 63 63 THR CA C 63.7 0.3 1 529 63 63 THR CB C 69.5 0.3 1 530 63 63 THR CG2 C 21.6 0.3 1 531 63 63 THR N N 111.8 0.3 1 532 64 64 ARG H H 7.69 0.02 1 533 64 64 ARG HA H 4.08 0.02 1 534 64 64 ARG HB2 H 1.37 0.02 2 535 64 64 ARG HB3 H 1.23 0.02 2 536 64 64 ARG HG2 H 0.88 0.02 2 537 64 64 ARG HG3 H 0.77 0.02 2 538 64 64 ARG HD2 H 2.04 0.02 2 539 64 64 ARG HD3 H 1.80 0.02 2 540 64 64 ARG C C 176.2 0.3 1 541 64 64 ARG CA C 57.1 0.3 1 542 64 64 ARG CB C 29.6 0.3 1 543 64 64 ARG CG C 26.2 0.3 1 544 64 64 ARG CD C 43.0 0.3 1 545 64 64 ARG N N 121.6 0.3 1 546 65 65 THR H H 7.70 0.02 1 547 65 65 THR HA H 4.25 0.02 1 548 65 65 THR HB H 4.25 0.02 1 549 65 65 THR HG2 H 1.12 0.02 1 550 65 65 THR C C 174.3 0.3 1 551 65 65 THR CA C 62.2 0.3 1 552 65 65 THR CB C 69.5 0.3 1 553 65 65 THR CG2 C 21.2 0.3 1 554 65 65 THR N N 113.0 0.3 1 555 66 66 THR H H 7.90 0.02 1 556 66 66 THR HA H 4.25 0.02 1 557 66 66 THR HB H 4.25 0.02 1 558 66 66 THR HG2 H 1.18 0.02 1 559 66 66 THR C C 174.0 0.3 1 560 66 66 THR CA C 62.6 0.3 1 561 66 66 THR CB C 69.6 0.3 1 562 66 66 THR CG2 C 21.2 0.3 1 563 66 66 THR N N 116.1 0.3 1 564 67 67 GLU H H 8.28 0.02 1 565 67 67 GLU HA H 4.27 0.02 1 566 67 67 GLU HB2 H 2.04 0.02 2 567 67 67 GLU HB3 H 1.93 0.02 2 568 67 67 GLU HG2 H 2.24 0.02 2 569 67 67 GLU HG3 H 2.24 0.02 2 570 67 67 GLU C C 175.8 0.3 1 571 67 67 GLU CA C 56.9 0.3 1 572 67 67 GLU CB C 30.4 0.3 1 573 67 67 GLU CG C 35.9 0.3 1 574 67 67 GLU N N 123.0 0.3 1 575 68 68 SER H H 8.25 0.02 1 576 68 68 SER HA H 4.45 0.02 1 577 68 68 SER HB2 H 3.84 0.02 2 578 68 68 SER HB3 H 3.84 0.02 2 579 68 68 SER C C 173.8 0.3 1 580 68 68 SER CA C 58.4 0.3 1 581 68 68 SER CB C 63.7 0.3 1 582 68 68 SER N N 116.8 0.3 1 583 69 69 ILE H H 8.10 0.02 1 584 69 69 ILE HA H 4.17 0.02 1 585 69 69 ILE HB H 1.88 0.02 1 586 69 69 ILE HG12 H 1.44 0.02 2 587 69 69 ILE HG13 H 1.17 0.02 2 588 69 69 ILE HG2 H 0.89 0.02 1 589 69 69 ILE HD1 H 0.85 0.02 1 590 69 69 ILE C C 175.5 0.3 1 591 69 69 ILE CA C 61.4 0.3 1 592 69 69 ILE CB C 38.6 0.3 1 593 69 69 ILE CG1 C 27.2 0.3 1 594 69 69 ILE CG2 C 17.6 0.3 1 595 69 69 ILE CD1 C 13.2 0.3 1 596 69 69 ILE N N 122.6 0.3 1 597 70 70 MET H H 8.33 0.02 1 598 70 70 MET HA H 4.51 0.02 1 599 70 70 MET HB2 H 2.10 0.02 2 600 70 70 MET HB3 H 1.99 0.02 2 601 70 70 MET HG2 H 2.61 0.02 2 602 70 70 MET HG3 H 2.52 0.02 2 603 70 70 MET C C 175.1 0.3 1 604 70 70 MET CA C 55.4 0.3 1 605 70 70 MET CB C 32.9 0.3 1 606 70 70 MET CG C 32.1 0.3 1 607 70 70 MET N N 123.5 0.3 1 608 71 71 ASP H H 8.28 0.02 1 609 71 71 ASP HA H 4.62 0.02 1 610 71 71 ASP HB2 H 2.73 0.02 2 611 71 71 ASP HB3 H 2.60 0.02 2 612 71 71 ASP C C 174.4 0.3 1 613 71 71 ASP CA C 54.6 0.3 1 614 71 71 ASP CB C 41.1 0.3 1 615 71 71 ASP N N 122.4 0.3 1 616 72 72 GLN H H 7.82 0.02 1 617 72 72 GLN HA H 4.16 0.02 1 618 72 72 GLN HB2 H 2.11 0.02 2 619 72 72 GLN HB3 H 1.91 0.02 2 620 72 72 GLN HG2 H 2.29 0.02 2 621 72 72 GLN HG3 H 2.29 0.02 2 622 72 72 GLN HE21 H 6.81 0.02 2 623 72 72 GLN HE22 H 7.53 0.02 2 624 72 72 GLN CA C 57.4 0.3 1 625 72 72 GLN CB C 30.7 0.3 1 626 72 72 GLN CG C 34.3 0.3 1 627 72 72 GLN N N 125.0 0.3 1 628 72 72 GLN NE2 N 112.1 0.3 1 stop_ save_