data_25721 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15n, 13C chemical shifts assignments of VirA DD in complex with VirFGDD ; _BMRB_accession_number 25721 _BMRB_flat_file_name bmr25721.str _Entry_type original _Submission_date 2015-07-20 _Accession_date 2015-07-20 _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 Dorival Jonathan . . 2 Annaval Thibault . . 3 Risser Fanny . . 4 Collin Sabrina . . 5 Roblin Pierre . . 6 Jacob Christophe . . 7 Gruez Arnaud . . 8 Chagot Benjamin . . 9 Weissman Kira J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 "13C chemical shifts" 157 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-01 original BMRB . stop_ _Original_release_date 2016-11-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of Intersubunit Communication in the Virginiamycin trans-Acyl Transferase Polyketide Synthase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26982529 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dorival Jonathan . . 2 Annaval Thibault . . 3 Risser Fanny . . 4 Collin Sabrina . . 5 Roblin Pierre . . 6 Jacob Christophe . . 7 Gruez Arnaud . . 8 Chagot Benjamin . . 9 Weissman Kira J. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 138 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4155 _Page_last 4167 _Year 2016 _Details . loop_ _Keyword NMR 'docking domain' 'polyketide synthase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VirA DD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VirA DD' $VirADD 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_VirADD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VirADD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; GPGSYTGAGEPSQADLDALL SAVRDNRLSIEQAVTLLTPR R ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 TYR 6 THR 7 GLY 8 ALA 9 GLY 10 GLU 11 PRO 12 SER 13 GLN 14 ALA 15 ASP 16 LEU 17 ASP 18 ALA 19 LEU 20 LEU 21 SER 22 ALA 23 VAL 24 ARG 25 ASP 26 ASN 27 ARG 28 LEU 29 SER 30 ILE 31 GLU 32 GLN 33 ALA 34 VAL 35 THR 36 LEU 37 LEU 38 THR 39 PRO 40 ARG 41 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VirADD 'high GC Gram+' 1961 Bacteria . Streptomyces virginiae 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 $VirADD 'recombinant technology' . Escherichia coli . 'pBG102 (pet27 derivative)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1H, 13C, 15N VirADD in complex with unlabelled VirFG DD' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VirADD 1.2 mM '[U-100% 13C; U-100% 15N]' VirFGDD 2.4 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 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 Bruker _Model Avance _Field_strength 600 _Details 'BRUKER Avance III equiped with TCI cryoprobe' 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_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.1 . M pH 6.5 . 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 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 CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '2D 1H-13C HSQC' 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 'VirA DD' _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 GLY HA2 H 3.981 0.003 1 2 1 1 GLY HA3 H 3.981 0.003 1 3 1 1 GLY CA C 43.391 0.012 1 4 2 2 PRO HA H 4.468 0.005 1 5 2 2 PRO HB2 H 2.304 0.002 2 6 2 2 PRO HB3 H 1.985 0.001 2 7 2 2 PRO HG2 H 2.024 0.003 1 8 2 2 PRO HG3 H 2.024 0.003 1 9 2 2 PRO HD2 H 3.601 0.002 2 10 2 2 PRO HD3 H 3.575 0.002 2 11 2 2 PRO CA C 63.461 0.020 1 12 2 2 PRO CB C 32.218 0.048 1 13 2 2 PRO CG C 27.150 0.055 1 14 2 2 PRO CD C 49.691 0.025 1 15 3 3 GLY H H 8.645 0.002 1 16 3 3 GLY HA2 H 3.953 0.004 1 17 3 3 GLY HA3 H 3.953 0.004 1 18 3 3 GLY C C 174.127 0.000 1 19 3 3 GLY CA C 45.254 0.081 1 20 3 3 GLY N N 109.873 0.015 1 21 4 4 SER H H 8.120 0.002 1 22 4 4 SER HA H 4.431 0.002 1 23 4 4 SER HB2 H 3.792 0.002 1 24 4 4 SER HB3 H 3.792 0.002 1 25 4 4 SER C C 174.157 0.000 1 26 4 4 SER CA C 58.238 0.058 1 27 4 4 SER CB C 63.779 0.124 1 28 4 4 SER N N 115.543 0.010 1 29 5 5 TYR H H 8.343 0.002 1 30 5 5 TYR HA H 4.661 0.002 1 31 5 5 TYR HB2 H 3.014 0.002 1 32 5 5 TYR HB3 H 3.014 0.002 1 33 5 5 TYR HD1 H 7.109 0.000 1 34 5 5 TYR HD2 H 7.109 0.000 1 35 5 5 TYR HE1 H 6.803 0.000 1 36 5 5 TYR HE2 H 6.803 0.000 1 37 5 5 TYR C C 176.108 0.000 1 38 5 5 TYR CA C 58.011 0.045 1 39 5 5 TYR CB C 38.725 0.071 1 40 5 5 TYR CD1 C 133.111 0.000 1 41 5 5 TYR CE1 C 117.970 0.000 1 42 5 5 TYR N N 122.541 0.014 1 43 6 6 THR H H 8.178 0.002 1 44 6 6 THR HA H 4.296 0.003 1 45 6 6 THR HB H 4.222 0.003 1 46 6 6 THR HG2 H 1.145 0.002 1 47 6 6 THR C C 174.868 0.000 1 48 6 6 THR CA C 61.673 0.099 1 49 6 6 THR CB C 69.769 0.065 1 50 6 6 THR CG2 C 21.394 0.092 1 51 6 6 THR N N 116.217 0.023 1 52 7 7 GLY H H 7.659 0.003 1 53 7 7 GLY HA2 H 3.880 0.011 2 54 7 7 GLY HA3 H 3.846 0.000 2 55 7 7 GLY C C 173.602 0.000 1 56 7 7 GLY CA C 45.309 0.063 1 57 7 7 GLY N N 110.626 0.014 1 58 8 8 ALA H H 8.173 0.002 1 59 8 8 ALA HA H 4.345 0.003 1 60 8 8 ALA HB H 1.363 0.002 1 61 8 8 ALA C C 178.095 0.000 1 62 8 8 ALA CA C 52.473 0.100 1 63 8 8 ALA CB C 19.299 0.057 1 64 8 8 ALA N N 123.525 0.017 1 65 9 9 GLY H H 8.402 0.001 1 66 9 9 GLY HA2 H 3.928 0.001 1 67 9 9 GLY HA3 H 3.928 0.001 1 68 9 9 GLY C C 173.662 0.000 1 69 9 9 GLY CA C 45.086 0.071 1 70 9 9 GLY N N 108.455 0.008 1 71 10 10 GLU H H 8.207 0.003 1 72 10 10 GLU HA H 4.588 0.003 1 73 10 10 GLU HB2 H 1.877 0.001 2 74 10 10 GLU HB3 H 1.992 0.064 2 75 10 10 GLU HG2 H 2.261 0.003 1 76 10 10 GLU HG3 H 2.261 0.003 1 77 10 10 GLU C C 176.692 0.000 1 78 10 10 GLU CA C 54.228 0.048 1 79 10 10 GLU CB C 29.708 0.091 1 80 10 10 GLU CG C 35.893 0.016 1 81 10 10 GLU N N 121.486 0.037 1 82 11 11 PRO HA H 4.459 0.009 1 83 11 11 PRO HB2 H 2.167 0.001 2 84 11 11 PRO HB3 H 1.892 0.066 2 85 11 11 PRO HG2 H 2.005 0.000 2 86 11 11 PRO HG3 H 1.931 0.002 2 87 11 11 PRO HD2 H 3.804 0.002 2 88 11 11 PRO HD3 H 3.691 0.002 2 89 11 11 PRO CA C 63.317 0.178 1 90 11 11 PRO CB C 31.937 0.146 1 91 11 11 PRO CG C 27.357 0.196 1 92 11 11 PRO CD C 50.520 0.197 1 93 12 12 SER H H 8.720 0.008 1 94 12 12 SER HA H 4.460 0.001 1 95 12 12 SER HB2 H 3.945 0.000 2 96 12 12 SER HB3 H 4.113 0.000 2 97 12 12 SER CA C 57.731 0.073 1 98 12 12 SER CB C 64.616 0.127 1 99 12 12 SER N N 117.136 0.025 1 100 13 13 GLN H H 8.659 0.004 1 101 13 13 GLN HA H 4.099 0.002 1 102 13 13 GLN HB2 H 2.065 0.002 1 103 13 13 GLN HB3 H 2.065 0.002 1 104 13 13 GLN HG2 H 2.363 0.005 1 105 13 13 GLN HG3 H 2.363 0.005 1 106 13 13 GLN HE21 H 6.766 0.000 2 107 13 13 GLN HE22 H 7.635 0.000 2 108 13 13 GLN C C 176.881 0.000 1 109 13 13 GLN CA C 57.807 0.035 1 110 13 13 GLN CB C 28.694 0.097 1 111 13 13 GLN CG C 33.851 0.050 1 112 13 13 GLN N N 121.627 0.040 1 113 13 13 GLN NE2 N 112.535 0.003 1 114 14 14 ALA H H 8.241 0.002 1 115 14 14 ALA HA H 4.195 0.003 1 116 14 14 ALA HB H 1.349 0.002 1 117 14 14 ALA C C 179.213 0.000 1 118 14 14 ALA CA C 53.976 0.029 1 119 14 14 ALA CB C 18.619 0.072 1 120 14 14 ALA N N 122.424 0.021 1 121 15 15 ASP H H 8.023 0.002 1 122 15 15 ASP HA H 4.474 0.005 1 123 15 15 ASP HB2 H 2.776 0.002 2 124 15 15 ASP HB3 H 2.684 0.002 2 125 15 15 ASP C C 178.019 0.000 1 126 15 15 ASP CA C 55.575 0.099 1 127 15 15 ASP CB C 40.517 0.097 1 128 15 15 ASP N N 120.282 0.024 1 129 16 16 LEU HA H 3.983 0.003 1 130 16 16 LEU HB2 H 1.814 0.001 2 131 16 16 LEU HB3 H 1.337 0.004 2 132 16 16 LEU HG H 1.667 0.015 1 133 16 16 LEU HD1 H 0.854 0.002 2 134 16 16 LEU HD2 H 0.786 0.002 2 135 16 16 LEU CA C 57.669 0.038 1 136 16 16 LEU CB C 41.897 0.031 1 137 16 16 LEU CG C 26.895 0.061 1 138 16 16 LEU CD1 C 25.174 0.079 1 139 16 16 LEU CD2 C 24.139 0.056 1 140 17 17 ASP H H 8.289 0.003 1 141 17 17 ASP HA H 4.233 0.002 1 142 17 17 ASP HB2 H 2.723 0.146 2 143 17 17 ASP HB3 H 2.696 0.016 2 144 17 17 ASP C C 178.473 0.000 1 145 17 17 ASP CA C 58.021 0.063 1 146 17 17 ASP CB C 41.405 0.036 1 147 17 17 ASP N N 119.313 0.017 1 148 18 18 ALA H H 7.833 0.003 1 149 18 18 ALA HA H 4.117 0.004 1 150 18 18 ALA HB H 1.478 0.002 1 151 18 18 ALA C C 180.901 0.000 1 152 18 18 ALA CA C 54.872 0.111 1 153 18 18 ALA CB C 18.227 0.065 1 154 18 18 ALA N N 121.075 0.022 1 155 19 19 LEU H H 7.969 0.005 1 156 19 19 LEU HA H 3.930 0.004 1 157 19 19 LEU HB2 H 1.718 0.005 2 158 19 19 LEU HB3 H 1.748 0.001 2 159 19 19 LEU HG H 1.567 0.004 1 160 19 19 LEU HD1 H 0.804 0.001 2 161 19 19 LEU HD2 H 0.727 0.001 2 162 19 19 LEU C C 178.376 0.000 1 163 19 19 LEU CA C 58.709 0.022 1 164 19 19 LEU CB C 42.297 0.072 1 165 19 19 LEU CG C 26.781 0.266 1 166 19 19 LEU CD1 C 26.391 0.124 1 167 19 19 LEU CD2 C 25.239 0.139 1 168 19 19 LEU N N 122.030 0.030 1 169 20 20 LEU H H 8.456 0.002 1 170 20 20 LEU HA H 3.699 0.004 1 171 20 20 LEU HB2 H 0.944 0.001 2 172 20 20 LEU HB3 H 1.775 0.002 2 173 20 20 LEU HG H 1.520 0.006 1 174 20 20 LEU HD1 H 0.434 0.001 2 175 20 20 LEU HD2 H -0.089 0.002 2 176 20 20 LEU C C 179.732 0.000 1 177 20 20 LEU CA C 58.295 0.051 1 178 20 20 LEU CB C 39.810 0.063 1 179 20 20 LEU CG C 26.746 0.140 1 180 20 20 LEU CD1 C 26.129 0.332 1 181 20 20 LEU CD2 C 21.851 0.018 1 182 20 20 LEU N N 119.076 0.021 1 183 21 21 SER H H 8.226 0.004 1 184 21 21 SER HA H 4.184 0.002 1 185 21 21 SER HB2 H 4.021 0.001 2 186 21 21 SER HB3 H 3.934 0.002 2 187 21 21 SER CA C 62.452 0.061 1 188 21 21 SER CB C 62.682 0.037 1 189 21 21 SER N N 115.595 0.033 1 190 22 22 ALA H H 7.972 0.002 1 191 22 22 ALA HA H 4.095 0.007 1 192 22 22 ALA HB H 1.477 0.000 1 193 22 22 ALA C C 180.215 0.000 1 194 22 22 ALA CA C 55.336 0.058 1 195 22 22 ALA CB C 18.401 0.000 1 196 22 22 ALA N N 123.396 0.030 1 197 23 23 VAL H H 8.370 0.002 1 198 23 23 VAL HA H 4.215 0.007 1 199 23 23 VAL HB H 2.382 0.004 1 200 23 23 VAL HG1 H 1.000 0.002 2 201 23 23 VAL HG2 H 1.062 0.021 2 202 23 23 VAL C C 180.140 0.000 1 203 23 23 VAL CA C 65.405 0.045 1 204 23 23 VAL CB C 32.167 0.083 1 205 23 23 VAL CG1 C 23.498 0.014 1 206 23 23 VAL CG2 C 21.625 0.032 1 207 23 23 VAL N N 119.528 0.017 1 208 24 24 ARG H H 8.571 0.002 1 209 24 24 ARG HA H 3.919 0.005 1 210 24 24 ARG HB2 H 2.030 0.000 2 211 24 24 ARG HB3 H 2.234 0.001 2 212 24 24 ARG HG2 H 1.720 0.000 2 213 24 24 ARG HG3 H 1.641 0.000 2 214 24 24 ARG HD2 H 3.169 0.003 2 215 24 24 ARG HD3 H 3.052 0.002 2 216 24 24 ARG HE H 7.175 0.000 1 217 24 24 ARG C C 177.204 0.000 1 218 24 24 ARG CA C 59.427 0.044 1 219 24 24 ARG CB C 29.838 0.061 1 220 24 24 ARG CG C 26.531 0.220 1 221 24 24 ARG CD C 43.235 0.053 1 222 24 24 ARG N N 122.567 0.020 1 223 24 24 ARG NE N 84.981 0.018 1 224 25 25 ASP H H 8.064 0.003 1 225 25 25 ASP HA H 4.710 0.001 1 226 25 25 ASP HB2 H 2.927 0.001 2 227 25 25 ASP HB3 H 2.669 0.001 2 228 25 25 ASP C C 175.613 0.000 1 229 25 25 ASP CA C 54.134 0.074 1 230 25 25 ASP CB C 40.693 0.050 1 231 25 25 ASP N N 115.555 0.024 1 232 26 26 ASN H H 7.852 0.003 1 233 26 26 ASN HA H 4.474 0.003 1 234 26 26 ASN HB2 H 2.925 0.005 2 235 26 26 ASN HB3 H 3.130 0.002 2 236 26 26 ASN HD21 H 7.548 0.000 2 237 26 26 ASN HD22 H 6.948 0.000 2 238 26 26 ASN C C 174.935 0.000 1 239 26 26 ASN CA C 55.204 0.063 1 240 26 26 ASN CB C 37.405 0.069 1 241 26 26 ASN N N 113.668 0.030 1 242 26 26 ASN ND2 N 113.404 0.004 1 243 27 27 ARG H H 8.687 0.007 1 244 27 27 ARG HA H 4.288 0.003 1 245 27 27 ARG HB2 H 1.953 0.003 1 246 27 27 ARG HB3 H 1.953 0.003 1 247 27 27 ARG HG2 H 1.657 0.009 1 248 27 27 ARG HG3 H 1.657 0.009 1 249 27 27 ARG HD2 H 3.311 0.002 2 250 27 27 ARG HD3 H 3.238 0.003 2 251 27 27 ARG HE H 7.661 0.002 1 252 27 27 ARG C C 175.970 0.000 1 253 27 27 ARG CA C 57.585 0.054 1 254 27 27 ARG CB C 31.338 0.065 1 255 27 27 ARG CG C 29.080 0.095 1 256 27 27 ARG CD C 43.134 0.034 1 257 27 27 ARG N N 117.077 0.023 1 258 27 27 ARG NE N 84.718 0.008 1 259 28 28 LEU H H 7.093 0.004 1 260 28 28 LEU HA H 4.623 0.005 1 261 28 28 LEU HB2 H 1.234 0.002 2 262 28 28 LEU HB3 H 1.433 0.001 2 263 28 28 LEU HG H 1.528 0.000 1 264 28 28 LEU HD1 H 0.790 0.000 2 265 28 28 LEU HD2 H 0.770 0.015 2 266 28 28 LEU CA C 53.312 0.058 1 267 28 28 LEU CB C 46.658 0.065 1 268 28 28 LEU CG C 26.535 0.000 1 269 28 28 LEU CD2 C 25.187 0.035 1 270 28 28 LEU N N 119.134 0.023 1 271 29 29 SER H H 8.874 0.006 1 272 29 29 SER HA H 4.515 0.005 1 273 29 29 SER HB2 H 4.414 0.000 2 274 29 29 SER HB3 H 3.967 0.001 2 275 29 29 SER C C 174.806 0.000 1 276 29 29 SER CA C 56.872 0.048 1 277 29 29 SER CB C 65.078 0.043 1 278 29 29 SER N N 119.530 0.055 1 279 30 30 ILE H H 8.930 0.002 1 280 30 30 ILE HA H 3.557 0.007 1 281 30 30 ILE HB H 1.899 0.002 1 282 30 30 ILE HG12 H 1.159 0.002 2 283 30 30 ILE HG13 H 1.809 0.002 2 284 30 30 ILE HG2 H 0.875 0.001 1 285 30 30 ILE HD1 H 0.887 0.004 1 286 30 30 ILE C C 177.498 0.000 1 287 30 30 ILE CA C 65.596 0.032 1 288 30 30 ILE CB C 37.066 0.068 1 289 30 30 ILE CG1 C 29.598 0.055 1 290 30 30 ILE CG2 C 17.944 0.020 1 291 30 30 ILE CD1 C 12.936 0.049 1 292 30 30 ILE N N 121.834 0.016 1 293 31 31 GLU H H 8.662 0.002 1 294 31 31 GLU HA H 3.855 0.003 1 295 31 31 GLU HB2 H 2.005 0.004 2 296 31 31 GLU HB3 H 1.916 0.003 2 297 31 31 GLU HG2 H 2.346 0.002 2 298 31 31 GLU HG3 H 2.244 0.001 2 299 31 31 GLU C C 179.626 0.000 1 300 31 31 GLU CA C 60.485 0.064 1 301 31 31 GLU CB C 29.049 0.098 1 302 31 31 GLU CG C 36.927 0.018 1 303 31 31 GLU N N 117.356 0.024 1 304 32 32 GLN H H 7.953 0.002 1 305 32 32 GLN HA H 4.014 0.003 1 306 32 32 GLN HB2 H 2.257 0.002 2 307 32 32 GLN HB3 H 1.889 0.002 2 308 32 32 GLN HG2 H 2.389 0.001 1 309 32 32 GLN HG3 H 2.389 0.001 1 310 32 32 GLN HE21 H 6.868 0.000 2 311 32 32 GLN HE22 H 7.495 0.000 2 312 32 32 GLN C C 179.031 0.000 1 313 32 32 GLN CA C 58.477 0.050 1 314 32 32 GLN CB C 29.113 0.111 1 315 32 32 GLN CG C 34.530 0.015 1 316 32 32 GLN N N 118.762 0.023 1 317 32 32 GLN NE2 N 111.655 0.008 1 318 33 33 ALA H H 8.471 0.003 1 319 33 33 ALA HA H 3.896 0.003 1 320 33 33 ALA HB H 1.322 0.001 1 321 33 33 ALA C C 178.826 0.000 1 322 33 33 ALA CA C 55.402 0.027 1 323 33 33 ALA CB C 18.986 0.037 1 324 33 33 ALA N N 122.866 0.033 1 325 34 34 VAL H H 8.503 0.003 1 326 34 34 VAL HA H 3.333 0.003 1 327 34 34 VAL HB H 2.172 0.000 1 328 34 34 VAL HG1 H 0.929 0.002 2 329 34 34 VAL HG2 H 0.893 0.002 2 330 34 34 VAL C C 179.370 0.000 1 331 34 34 VAL CA C 67.029 0.024 1 332 34 34 VAL CB C 31.341 0.087 1 333 34 34 VAL CG1 C 23.359 0.069 1 334 34 34 VAL CG2 C 21.720 0.059 1 335 34 34 VAL N N 116.040 0.026 1 336 35 35 THR H H 7.685 0.003 1 337 35 35 THR HA H 3.947 0.003 1 338 35 35 THR HB H 4.290 0.004 1 339 35 35 THR HG2 H 1.269 0.004 1 340 35 35 THR C C 176.477 0.000 1 341 35 35 THR CA C 66.330 0.092 1 342 35 35 THR CB C 68.678 0.070 1 343 35 35 THR CG2 C 21.873 0.037 1 344 35 35 THR N N 116.119 0.018 1 345 36 36 LEU H H 7.561 0.002 1 346 36 36 LEU HA H 4.131 0.004 1 347 36 36 LEU HB2 H 1.429 0.002 2 348 36 36 LEU HB3 H 1.911 0.003 2 349 36 36 LEU HG H 1.756 0.007 1 350 36 36 LEU HD1 H 0.804 0.002 1 351 36 36 LEU HD2 H 0.805 0.002 1 352 36 36 LEU C C 177.976 0.000 1 353 36 36 LEU CA C 56.930 0.039 1 354 36 36 LEU CB C 41.989 0.077 1 355 36 36 LEU CG C 26.797 0.116 1 356 36 36 LEU CD1 C 26.019 0.147 1 357 36 36 LEU CD2 C 22.825 0.052 1 358 36 36 LEU N N 121.060 0.022 1 359 37 37 LEU H H 7.440 0.002 1 360 37 37 LEU HA H 4.270 0.005 1 361 37 37 LEU HB2 H 1.733 0.005 2 362 37 37 LEU HB3 H 1.591 0.001 2 363 37 37 LEU HG H 1.750 0.000 1 364 37 37 LEU HD1 H 0.763 0.002 2 365 37 37 LEU HD2 H 0.749 0.003 2 366 37 37 LEU C C 176.826 0.000 1 367 37 37 LEU CA C 55.003 0.061 1 368 37 37 LEU CB C 42.710 0.066 1 369 37 37 LEU CG C 26.306 0.076 1 370 37 37 LEU CD1 C 26.628 0.107 1 371 37 37 LEU CD2 C 23.084 0.056 1 372 37 37 LEU N N 117.457 0.021 1 373 38 38 THR H H 7.611 0.002 1 374 38 38 THR HA H 4.548 0.003 1 375 38 38 THR HB H 4.220 0.002 1 376 38 38 THR HG2 H 1.253 0.003 1 377 38 38 THR CA C 60.441 0.049 1 378 38 38 THR CB C 69.923 0.032 1 379 38 38 THR CG2 C 20.941 0.072 1 380 38 38 THR N N 116.452 0.015 1 381 39 39 PRO HA H 4.450 0.001 1 382 39 39 PRO HB2 H 2.305 0.004 2 383 39 39 PRO HB3 H 1.878 0.008 2 384 39 39 PRO HG2 H 2.024 0.000 2 385 39 39 PRO HG3 H 1.986 0.000 2 386 39 39 PRO HD2 H 3.871 0.004 2 387 39 39 PRO HD3 H 3.687 0.003 2 388 39 39 PRO CA C 63.228 0.053 1 389 39 39 PRO CB C 32.258 0.024 1 390 39 39 PRO CG C 27.443 0.050 1 391 39 39 PRO CD C 51.078 0.075 1 392 40 40 ARG H H 8.498 0.002 1 393 40 40 ARG HA H 4.321 0.003 1 394 40 40 ARG HB2 H 1.871 0.000 2 395 40 40 ARG HB3 H 1.761 0.004 2 396 40 40 ARG HG2 H 1.674 0.002 1 397 40 40 ARG HG3 H 1.674 0.002 1 398 40 40 ARG HD2 H 3.199 0.001 1 399 40 40 ARG HD3 H 3.199 0.001 1 400 40 40 ARG HE H 7.246 0.002 1 401 40 40 ARG C C 175.518 0.000 1 402 40 40 ARG CA C 56.111 0.046 1 403 40 40 ARG CB C 30.780 0.082 1 404 40 40 ARG CG C 27.065 0.065 1 405 40 40 ARG CD C 43.343 0.051 1 406 40 40 ARG N N 122.221 0.015 1 407 40 40 ARG NE N 84.967 0.053 1 408 41 41 ARG H H 8.011 0.002 1 409 41 41 ARG HA H 4.173 0.003 1 410 41 41 ARG HB2 H 1.840 0.000 2 411 41 41 ARG HB3 H 1.704 0.001 2 412 41 41 ARG HG2 H 1.571 0.002 1 413 41 41 ARG HG3 H 1.571 0.002 1 414 41 41 ARG HD2 H 3.173 0.000 1 415 41 41 ARG HD3 H 3.173 0.000 1 416 41 41 ARG HE H 7.245 0.000 1 417 41 41 ARG C C 180.943 0.000 1 418 41 41 ARG CA C 57.369 0.027 1 419 41 41 ARG CB C 31.611 0.069 1 420 41 41 ARG CG C 27.205 0.098 1 421 41 41 ARG CD C 43.412 0.121 1 422 41 41 ARG N N 127.661 0.008 1 423 41 41 ARG NE N 85.005 0.003 1 stop_ save_