data_15840 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift assignment of RhR2 from Rodobacter Sphaeroides, North east Structural Genomics Consortium Target SeR13 ; _BMRB_accession_number 15840 _BMRB_flat_file_name bmr15840.str _Entry_type original _Submission_date 2008-06-28 _Accession_date 2008-06-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The results from one bond HN-N NOEs, CSI analysis, residual dipolar couplings, and correlation time measurement on the protein indicated that extensive parts of the C and N terminal regions of the RhR2 protein are highly disordered. The resonances for R26, R27, and R28 were not assigned due to signal overlap; therefore no restraints were used for this region. The ordered regions of the calculated RhR2 structure are residues 15 to 25 (four turn helix) and 28 to 31 (one turn helix).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Bansal Sonal . . 3 Chen Chen X. . 4 Jiang Mei . . 5 Maglaqui Melissa . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 270 "13C chemical shifts" 215 "15N chemical shifts" 53 "residual dipolar couplings" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-02-11 update BMRB 'correct residue numbers in RDC table' 2008-07-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of RhR2' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Bansal Sonal . . 3 Montelione Gaetano T. . 4 Prestegard James H. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RhR2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RhR2 $RhR2 stop_ _System_molecular_weight 8.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RhR2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RhR2 _Molecular_mass 7148.213 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MRDMTEETRKDLPPEALRAL AEAEERRRRAKALDLPKEIG GRNGPEPVRFGDWEKKGIAI DFLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ASP 4 MET 5 THR 6 GLU 7 GLU 8 THR 9 ARG 10 LYS 11 ASP 12 LEU 13 PRO 14 PRO 15 GLU 16 ALA 17 LEU 18 ARG 19 ALA 20 LEU 21 ALA 22 GLU 23 ALA 24 GLU 25 GLU 26 ARG 27 ARG 28 ARG 29 ARG 30 ALA 31 LYS 32 ALA 33 LEU 34 ASP 35 LEU 36 PRO 37 LYS 38 GLU 39 ILE 40 GLY 41 GLY 42 ARG 43 ASN 44 GLY 45 PRO 46 GLU 47 PRO 48 VAL 49 ARG 50 PHE 51 GLY 52 ASP 53 TRP 54 GLU 55 LYS 56 LYS 57 GLY 58 ILE 59 ALA 60 ILE 61 ASP 62 PHE 63 LEU 64 GLU 65 HIS 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2K5K "Solution Structure Of Rhr2 From Rhodobacter Sphaeroides. Northeast Structural Genomics Consortium" 100.00 70 100.00 100.00 3.93e-41 GB ABA80289 "Protein of unknown function (DUF1674) [Rhodobacter sphaeroides 2.4.1]" 88.57 62 100.00 100.00 1.02e-34 GB ABN77868 "protein of unknown function DUF1674 [Rhodobacter sphaeroides ATCC 17029]" 88.57 62 98.39 100.00 2.49e-34 GB EGJ22606 "hypothetical protein RSWS8N_10990 [Rhodobacter sphaeroides WS8N]" 88.57 62 98.39 100.00 2.49e-34 GB EKX58174 "hypothetical protein D516_0657 [Rhodobacter sp. AKP1]" 84.29 59 98.31 100.00 6.35e-32 REF WP_009563153 "MULTISPECIES: hypothetical protein [Rhodobacter]" 84.29 59 98.31 100.00 6.35e-32 REF WP_011338719 "hypothetical protein [Rhodobacter sphaeroides]" 88.57 62 100.00 100.00 1.02e-34 REF WP_043764254 "dihydrodipicolinate reductase [Rhodobacter sphaeroides]" 84.29 59 100.00 100.00 2.05e-32 REF YP_354190 "Protein of unknown function (DUF1674) [Rhodobacter sphaeroides 2.4.1]" 88.57 62 100.00 100.00 1.02e-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 _Strain _Gene_mnemonic $RhR2 'Rhodobacter sphaeroides' 1063 Bacteria . Rhodobacter sphaeroides XL10 RSP_1104 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 $RhR2 'recombinant technology' . Escherichia coli . pET21 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 $RhR2 0.87 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type bicelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RhR2 0.74 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'Pentaethylene glycol monodecyl ether' 8 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ 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 refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . 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_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-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_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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_2D_1H-15N_HSQCTROSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQCTROSY' _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' 100 . mM 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' 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 RhR2 _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 3 3 ASP HB2 H 2.751 . 2 2 3 3 ASP HB3 H 2.624 . 2 3 3 3 ASP C C 176.345 . 1 4 3 3 ASP CA C 54.405 . 1 5 3 3 ASP CB C 41.301 . 1 6 4 4 MET H H 8.523 . 1 7 4 4 MET C C 176.763 . 1 8 4 4 MET CA C 55.747 . 1 9 4 4 MET CB C 32.501 . 1 10 4 4 MET N N 121.991 . 1 11 5 5 THR H H 8.303 . 1 12 5 5 THR HA H 4.266 . 1 13 5 5 THR HB H 4.246 . 1 14 5 5 THR HG2 H 1.219 . . 15 5 5 THR C C 174.950 . 1 16 5 5 THR CA C 62.855 . 1 17 5 5 THR CB C 69.981 . 1 18 5 5 THR CG2 C 22.022 . 1 19 5 5 THR N N 115.170 . 1 20 6 6 GLU H H 8.371 . 1 21 6 6 GLU HA H 4.244 . 1 22 6 6 GLU HB2 H 2.000 . 2 23 6 6 GLU HB3 H 2.000 . 2 24 6 6 GLU HG2 H 2.264 . 2 25 6 6 GLU HG3 H 2.264 . 2 26 6 6 GLU C C 176.855 . 1 27 6 6 GLU CA C 57.225 . 1 28 6 6 GLU CB C 30.211 . 1 29 6 6 GLU CG C 36.442 . 1 30 6 6 GLU N N 122.690 . 1 31 7 7 GLU H H 8.374 . 1 32 7 7 GLU HA H 4.261 . 1 33 7 7 GLU HG2 H 2.270 . 2 34 7 7 GLU HG3 H 2.270 . 2 35 7 7 GLU C C 176.960 . 1 36 7 7 GLU CA C 57.262 . 1 37 7 7 GLU CB C 30.264 . 1 38 7 7 GLU CG C 36.518 . 1 39 7 7 GLU N N 121.328 . 1 40 8 8 THR H H 8.079 . 1 41 8 8 THR HA H 4.228 . 1 42 8 8 THR HG2 H 1.220 . . 43 8 8 THR C C 174.850 . 1 44 8 8 THR CA C 62.518 . 1 45 8 8 THR CB C 69.740 . 1 46 8 8 THR CG2 C 22.100 . 1 47 8 8 THR N N 114.741 . 1 48 9 9 ARG H H 8.258 . 1 49 9 9 ARG HA H 4.289 . 1 50 9 9 ARG HB2 H 1.838 . 2 51 9 9 ARG HB3 H 1.838 . 2 52 9 9 ARG HD2 H 3.185 . 2 53 9 9 ARG HD3 H 3.185 . 2 54 9 9 ARG HG2 H 1.637 . 2 55 9 9 ARG HG3 H 1.637 . 2 56 9 9 ARG C C 176.360 . 1 57 9 9 ARG CA C 56.671 . 1 58 9 9 ARG CB C 30.919 . 1 59 9 9 ARG CD C 43.507 . 1 60 9 9 ARG CG C 27.370 . 1 61 9 9 ARG N N 123.577 . 1 62 10 10 LYS H H 8.274 . 1 63 10 10 LYS HA H 4.313 . 1 64 10 10 LYS HB2 H 1.800 . 2 65 10 10 LYS HB3 H 1.800 . 2 66 10 10 LYS HE2 H 3.004 . 2 67 10 10 LYS HE3 H 3.004 . 2 68 10 10 LYS HG2 H 1.432 . 2 69 10 10 LYS HG3 H 1.432 . 2 70 10 10 LYS C C 176.133 . 1 71 10 10 LYS CA C 56.497 . 1 72 10 10 LYS CB C 33.189 . 1 73 10 10 LYS CD C 15.366 . 1 74 10 10 LYS CE C 42.381 . 1 75 10 10 LYS CG C 24.838 . 1 76 10 10 LYS N N 121.649 . 1 77 11 11 ASP H H 8.369 . 1 78 11 11 ASP HA H 4.607 . 1 79 11 11 ASP HB2 H 2.687 . 2 80 11 11 ASP HB3 H 2.591 . 2 81 11 11 ASP C C 175.686 . 1 82 11 11 ASP CA C 54.144 . 1 83 11 11 ASP CB C 40.931 . 1 84 11 11 ASP N N 120.236 . 1 85 12 12 LEU H H 7.862 . 1 86 12 12 LEU HA H 4.603 . 1 87 12 12 LEU HB2 H 1.611 . 2 88 12 12 LEU HB3 H 1.397 . 2 89 12 12 LEU CA C 52.925 . 1 90 12 12 LEU CB C 42.917 . 1 91 12 12 LEU N N 122.697 . 1 92 14 14 PRO HA H 4.231 . 1 93 14 14 PRO HB2 H 1.958 . 2 94 14 14 PRO HB3 H 1.958 . 2 95 14 14 PRO C C 178.916 . 1 96 14 14 PRO CA C 65.485 . 1 97 14 14 PRO CB C 32.230 . 1 98 14 14 PRO CD C 50.476 . 1 99 14 14 PRO CG C 27.854 . 1 100 15 15 GLU H H 9.442 . 1 101 15 15 GLU HA H 4.086 . 1 102 15 15 GLU HB2 H 2.045 . 2 103 15 15 GLU HB3 H 2.045 . 2 104 15 15 GLU HG2 H 2.370 . 2 105 15 15 GLU HG3 H 2.370 . 2 106 15 15 GLU C C 178.417 . 1 107 15 15 GLU CA C 59.416 . 1 108 15 15 GLU CB C 28.764 . 1 109 15 15 GLU CG C 36.367 . 1 110 15 15 GLU N N 118.213 . 1 111 16 16 ALA H H 7.644 . 1 112 16 16 ALA HA H 4.310 . 1 113 16 16 ALA HB H 1.537 . . 114 16 16 ALA C C 179.936 . 1 115 16 16 ALA CA C 54.210 . 1 116 16 16 ALA CB C 19.119 . 1 117 16 16 ALA N N 123.571 . 1 118 17 17 LEU H H 7.784 . 1 119 17 17 LEU HA H 4.101 . 1 120 17 17 LEU HB2 H 1.804 . 2 121 17 17 LEU HB3 H 1.597 . 2 122 17 17 LEU HD1 H 0.925 . . 123 17 17 LEU HD2 H 0.899 . . 124 17 17 LEU C C 179.693 . 1 125 17 17 LEU CA C 57.662 . 1 126 17 17 LEU CB C 41.806 . 1 127 17 17 LEU CD1 C 25.379 . 2 128 17 17 LEU CD2 C 23.690 . 2 129 17 17 LEU CG C 26.744 . 1 130 17 17 LEU N N 119.445 . 1 131 18 18 ARG H H 8.131 . 1 132 18 18 ARG HA H 4.120 . 1 133 18 18 ARG HD2 H 3.215 . 2 134 18 18 ARG HD3 H 3.215 . 2 135 18 18 ARG C C 178.027 . 1 136 18 18 ARG CA C 59.110 . 1 137 18 18 ARG CB C 30.092 . 1 138 18 18 ARG CD C 43.474 . 1 139 18 18 ARG CG C 27.441 . 1 140 18 18 ARG N N 120.478 . 1 141 19 19 ALA H H 7.742 . 1 142 19 19 ALA HA H 4.224 . 1 143 19 19 ALA HB H 1.517 . . 144 19 19 ALA C C 180.823 . 1 145 19 19 ALA CA C 54.951 . 1 146 19 19 ALA CB C 18.211 . 1 147 19 19 ALA N N 121.732 . 1 148 20 20 LEU H H 7.901 . 1 149 20 20 LEU HA H 4.180 . 1 150 20 20 LEU HB2 H 1.827 . 2 151 20 20 LEU HB3 H 1.827 . 2 152 20 20 LEU HD1 H 0.883 . . 153 20 20 LEU HD2 H 0.833 . . 154 20 20 LEU C C 179.133 . 1 155 20 20 LEU CA C 57.725 . 1 156 20 20 LEU CB C 42.116 . 1 157 20 20 LEU CD1 C 25.274 . 2 158 20 20 LEU CD2 C 23.675 . 2 159 20 20 LEU CG C 26.758 . 1 160 20 20 LEU N N 120.211 . 1 161 21 21 ALA H H 8.002 . 1 162 21 21 ALA HA H 4.214 . 1 163 21 21 ALA HB H 1.539 . . 164 21 21 ALA C C 180.804 . 1 165 21 21 ALA CA C 54.989 . 1 166 21 21 ALA CB C 18.155 . 1 167 21 21 ALA N N 123.149 . 1 168 22 22 GLU H H 8.395 . 1 169 22 22 GLU HA H 4.089 . 1 170 22 22 GLU HB2 H 2.235 . 2 171 22 22 GLU HB3 H 2.105 . 2 172 22 22 GLU HG2 H 2.468 . 2 173 22 22 GLU HG3 H 2.468 . 2 174 22 22 GLU C C 178.872 . 1 175 22 22 GLU CA C 59.182 . 1 176 22 22 GLU CB C 29.477 . 1 177 22 22 GLU CG C 36.794 . 1 178 22 22 GLU N N 119.562 . 1 179 23 23 ALA H H 7.970 . 1 180 23 23 ALA HA H 4.115 . 1 181 23 23 ALA HB H 1.556 . . 182 23 23 ALA C C 180.434 . 1 183 23 23 ALA CA C 55.274 . 1 184 23 23 ALA CB C 18.235 . 1 185 23 23 ALA N N 122.368 . 1 186 24 24 GLU H H 8.108 . 1 187 24 24 GLU HA H 4.123 . 1 188 24 24 GLU HG2 H 2.340 . 2 189 24 24 GLU HG3 H 2.340 . 2 190 24 24 GLU CA C 59.229 . 1 191 24 24 GLU CB C 29.108 . 1 192 24 24 GLU CG C 36.153 . 1 193 24 24 GLU N N 119.548 . 1 194 25 25 GLU H H 8.033 . 1 195 25 25 GLU HA H 3.991 . 1 196 25 25 GLU CB C 30.280 . 1 197 25 25 GLU N N 118.739 . 1 198 28 28 ARG HA H 4.065 . 1 199 28 28 ARG HD2 H 3.209 . 2 200 28 28 ARG HD3 H 3.209 . 2 201 28 28 ARG HG2 H 1.604 . 2 202 28 28 ARG HG3 H 1.604 . 2 203 28 28 ARG CA C 58.962 . 1 204 28 28 ARG CB C 30.633 . 1 205 28 28 ARG CD C 43.509 . 1 206 28 28 ARG CG C 27.857 . 1 207 29 29 ARG H H 8.056 . 1 208 29 29 ARG HA H 4.147 . 1 209 29 29 ARG HB2 H 1.829 . 2 210 29 29 ARG HB3 H 1.829 . 2 211 29 29 ARG HD2 H 3.195 . 2 212 29 29 ARG HD3 H 3.195 . 2 213 29 29 ARG HG2 H 1.647 . 2 214 29 29 ARG HG3 H 1.647 . 2 215 29 29 ARG C C 177.397 . 1 216 29 29 ARG CA C 57.986 . 1 217 29 29 ARG CB C 30.547 . 1 218 29 29 ARG CD C 43.584 . 1 219 29 29 ARG CG C 27.801 . 1 220 29 29 ARG N N 119.221 . 1 221 30 30 ALA H H 7.804 . 1 222 30 30 ALA HA H 4.217 . 1 223 30 30 ALA HB H 1.471 . . 224 30 30 ALA C C 178.704 . 1 225 30 30 ALA CA C 53.902 . 1 226 30 30 ALA CB C 18.815 . 1 227 30 30 ALA N N 122.081 . 1 228 31 31 LYS H H 7.879 . 1 229 31 31 LYS HA H 4.229 . 1 230 31 31 LYS HB2 H 1.862 . 2 231 31 31 LYS HB3 H 1.862 . 2 232 31 31 LYS HD2 H 1.694 . 2 233 31 31 LYS HD3 H 1.694 . 2 234 31 31 LYS HE2 H 2.995 . 2 235 31 31 LYS HE3 H 2.995 . 2 236 31 31 LYS HG2 H 1.511 . 2 237 31 31 LYS HG3 H 1.511 . 2 238 31 31 LYS C C 176.966 . 1 239 31 31 LYS CA C 57.013 . 1 240 31 31 LYS CB C 32.774 . 1 241 31 31 LYS CD C 29.279 . 1 242 31 31 LYS CE C 42.370 . 1 243 31 31 LYS CG C 24.731 . 1 244 31 31 LYS N N 118.717 . 1 245 32 32 ALA H H 7.917 . 1 246 32 32 ALA HA H 4.265 . 1 247 32 32 ALA HB H 1.435 . . 248 32 32 ALA C C 177.910 . 1 249 32 32 ALA CA C 53.231 . 1 250 32 32 ALA CB C 19.057 . 1 251 32 32 ALA N N 123.155 . 1 252 33 33 LEU H H 7.929 . 1 253 33 33 LEU HA H 4.292 . 1 254 33 33 LEU HB2 H 1.679 . 2 255 33 33 LEU HB3 H 1.679 . 2 256 33 33 LEU HG H 1.665 . 1 257 33 33 LEU C C 177.026 . 1 258 33 33 LEU CA C 55.537 . 1 259 33 33 LEU CB C 42.495 . 1 260 33 33 LEU CG C 27.554 . 1 261 33 33 LEU N N 119.677 . 1 262 34 34 ASP H H 8.077 . 1 263 34 34 ASP HA H 4.605 . 1 264 34 34 ASP HB2 H 2.711 . 2 265 34 34 ASP HB3 H 2.558 . 2 266 34 34 ASP C C 175.620 . 1 267 34 34 ASP CA C 54.197 . 1 268 34 34 ASP CB C 41.188 . 1 269 34 34 ASP N N 120.520 . 1 270 35 35 LEU H H 7.958 . 1 271 35 35 LEU HA H 4.578 . 1 272 35 35 LEU HB2 H 1.579 . 2 273 35 35 LEU HB3 H 1.579 . 2 274 35 35 LEU CA C 53.314 . 1 275 35 35 LEU CB C 41.954 . 1 276 35 35 LEU N N 123.256 . 1 277 36 36 PRO HA H 4.396 . 1 278 36 36 PRO CA C 63.256 . 1 279 36 36 PRO CB C 32.219 . 1 280 36 36 PRO CD C 50.572 . 1 281 36 36 PRO CG C 27.681 . 1 282 37 37 LYS H H 8.379 . 1 283 37 37 LYS HA H 4.251 . 1 284 37 37 LYS HB2 H 1.780 . 2 285 37 37 LYS HB3 H 1.780 . 2 286 37 37 LYS HE2 H 3.003 . 2 287 37 37 LYS HE3 H 3.003 . 2 288 37 37 LYS HG2 H 1.462 . 2 289 37 37 LYS HG3 H 1.462 . 2 290 37 37 LYS C C 176.735 . 1 291 37 37 LYS CA C 56.588 . 1 292 37 37 LYS CB C 33.287 . 1 293 37 37 LYS CD C 29.057 . 1 294 37 37 LYS CE C 42.425 . 1 295 37 37 LYS CG C 24.964 . 1 296 37 37 LYS N N 121.594 . 1 297 38 38 GLU H H 8.431 . 1 298 38 38 GLU HA H 4.309 . 1 299 38 38 GLU HB2 H 1.967 . 2 300 38 38 GLU HB3 H 1.967 . 2 301 38 38 GLU HG2 H 2.234 . 2 302 38 38 GLU HG3 H 2.234 . 2 303 38 38 GLU C C 176.448 . 1 304 38 38 GLU CA C 56.546 . 1 305 38 38 GLU CB C 30.222 . 1 306 38 38 GLU CG C 36.365 . 1 307 38 38 GLU N N 121.691 . 1 308 39 39 ILE H H 8.235 . 1 309 39 39 ILE HA H 4.171 . 1 310 39 39 ILE HB H 1.876 . 1 311 39 39 ILE HD1 H 0.862 . . 312 39 39 ILE HG12 H 1.468 . 2 313 39 39 ILE HG13 H 1.190 . 2 314 39 39 ILE HG2 H 0.906 . . 315 39 39 ILE C C 176.825 . 1 316 39 39 ILE CA C 61.641 . 1 317 39 39 ILE CB C 38.824 . 1 318 39 39 ILE CD1 C 13.464 . 1 319 39 39 ILE CG1 C 27.572 . 1 320 39 39 ILE CG2 C 17.815 . 1 321 39 39 ILE N N 122.003 . 1 322 40 40 GLY H H 8.486 . 1 323 40 40 GLY HA2 H 3.966 . 2 324 40 40 GLY HA3 H 3.966 . 2 325 40 40 GLY C C 174.636 . 1 326 40 40 GLY CA C 45.434 . 1 327 40 40 GLY N N 112.609 . 1 328 41 41 GLY H H 8.263 . 1 329 41 41 GLY HA2 H 3.960 . 2 330 41 41 GLY HA3 H 3.960 . 2 331 41 41 GLY C C 174.298 . 1 332 41 41 GLY CA C 45.390 . 1 333 41 41 GLY N N 108.678 . 1 334 42 42 ARG H H 8.278 . 1 335 42 42 ARG HA H 4.342 . 1 336 42 42 ARG HB2 H 1.792 . 2 337 42 42 ARG HB3 H 1.792 . 2 338 42 42 ARG HD2 H 3.181 . 2 339 42 42 ARG HD3 H 3.181 . 2 340 42 42 ARG HG2 H 1.608 . 2 341 42 42 ARG HG3 H 1.608 . 2 342 42 42 ARG C C 176.129 . 1 343 42 42 ARG CA C 56.352 . 1 344 42 42 ARG CB C 30.903 . 1 345 42 42 ARG CD C 43.658 . 1 346 42 42 ARG CG C 27.389 . 1 347 42 42 ARG N N 120.487 . 1 348 43 43 ASN H H 8.547 . 1 349 43 43 ASN HA H 4.779 . 1 350 43 43 ASN HB2 H 2.850 . 2 351 43 43 ASN HB3 H 2.720 . 2 352 43 43 ASN HD21 H 6.901 . 2 353 43 43 ASN HD22 H 7.607 . 2 354 43 43 ASN C C 175.116 . 1 355 43 43 ASN CA C 53.457 . 1 356 43 43 ASN CB C 39.465 . 1 357 43 43 ASN N N 119.702 . 1 358 43 43 ASN ND2 N 113.097 . 1 359 44 44 GLY H H 8.112 . 1 360 44 44 GLY HA2 H 4.090 . 2 361 44 44 GLY HA3 H 4.090 . 2 362 44 44 GLY CA C 44.674 . 1 363 44 44 GLY N N 109.375 . 1 364 45 45 PRO HA H 4.434 . 1 365 45 45 PRO HB2 H 2.233 . 2 366 45 45 PRO HB3 H 2.233 . 2 367 45 45 PRO HD2 H 3.596 . 2 368 45 45 PRO HD3 H 3.596 . 2 369 45 45 PRO HG2 H 1.930 . 2 370 45 45 PRO HG3 H 1.930 . 2 371 45 45 PRO C C 176.868 . 1 372 45 45 PRO CA C 63.102 . 1 373 45 45 PRO CB C 32.289 . 1 374 45 45 PRO CD C 49.712 . 1 375 45 45 PRO CG C 27.222 . 1 376 46 46 GLU H H 8.475 . 1 377 46 46 GLU HA H 4.512 . 1 378 46 46 GLU HB2 H 2.006 . 2 379 46 46 GLU HB3 H 1.897 . 2 380 46 46 GLU HG2 H 2.294 . 2 381 46 46 GLU HG3 H 2.294 . 2 382 46 46 GLU CA C 54.580 . 1 383 46 46 GLU CB C 29.939 . 1 384 46 46 GLU N N 122.767 . 1 385 47 47 PRO HA H 4.415 . 1 386 47 47 PRO C C 176.633 . 1 387 47 47 PRO CA C 63.168 . 1 388 47 47 PRO CB C 32.244 . 1 389 47 47 PRO CD C 50.700 . 1 390 47 47 PRO CG C 27.551 . 1 391 48 48 VAL H H 8.187 . 1 392 48 48 VAL HA H 3.994 . 1 393 48 48 VAL HB H 1.993 . 1 394 48 48 VAL HG1 H 0.940 . . 395 48 48 VAL HG2 H 0.898 . . 396 48 48 VAL C C 176.010 . 1 397 48 48 VAL CA C 62.813 . 1 398 48 48 VAL CB C 32.914 . 1 399 48 48 VAL N N 120.890 . 1 400 49 49 ARG H H 8.419 . 1 401 49 49 ARG HA H 4.343 . 1 402 49 49 ARG HB2 H 1.699 . 2 403 49 49 ARG HB3 H 1.699 . 2 404 49 49 ARG HD2 H 3.024 . 2 405 49 49 ARG HD3 H 3.024 . 2 406 49 49 ARG HG2 H 1.509 . 2 407 49 49 ARG HG3 H 1.509 . 2 408 49 49 ARG C C 175.876 . 1 409 49 49 ARG CA C 55.685 . 1 410 49 49 ARG CB C 30.941 . 1 411 49 49 ARG CD C 43.649 . 1 412 49 49 ARG CG C 27.327 . 1 413 49 49 ARG N N 125.755 . 1 414 50 50 PHE H H 8.345 . 1 415 50 50 PHE HA H 4.333 . 1 416 50 50 PHE C C 177.794 . 1 417 50 50 PHE CA C 55.402 . 1 418 50 50 PHE CB C 42.709 . 1 419 50 50 PHE N N 124.399 . 1 420 51 51 GLY H H 8.427 . 1 421 51 51 GLY HA2 H 3.841 . 2 422 51 51 GLY HA3 H 3.748 . 2 423 51 51 GLY C C 174.125 . 1 424 51 51 GLY CA C 45.465 . 1 425 51 51 GLY N N 109.373 . 1 426 52 52 ASP H H 8.236 . 1 427 52 52 ASP HA H 4.532 . 1 428 52 52 ASP HB2 H 2.588 . 2 429 52 52 ASP HB3 H 2.588 . 2 430 52 52 ASP C C 176.631 . 1 431 52 52 ASP CA C 54.852 . 1 432 52 52 ASP CB C 40.862 . 1 433 52 52 ASP N N 120.815 . 1 434 53 53 TRP H H 7.917 . 1 435 53 53 TRP HA H 4.514 . 1 436 53 53 TRP HB2 H 3.296 . 2 437 53 53 TRP HB3 H 3.296 . 2 438 53 53 TRP HE1 H 10.152 . 1 439 53 53 TRP C C 176.736 . 1 440 53 53 TRP CA C 58.069 . 1 441 53 53 TRP CB C 29.327 . 1 442 53 53 TRP N N 120.482 . 1 443 53 53 TRP NE1 N 129.644 . 1 444 54 54 GLU H H 8.053 . 1 445 54 54 GLU HA H 4.041 . 1 446 54 54 GLU HG2 H 1.908 . 2 447 54 54 GLU HG3 H 1.908 . 2 448 54 54 GLU C C 176.645 . 1 449 54 54 GLU CA C 57.402 . 1 450 54 54 GLU CB C 30.002 . 1 451 54 54 GLU CG C 36.607 . 1 452 54 54 GLU N N 121.238 . 1 453 55 55 LYS H H 7.970 . 1 454 55 55 LYS HA H 4.186 . 1 455 55 55 LYS HB2 H 1.773 . 2 456 55 55 LYS HB3 H 1.773 . 2 457 55 55 LYS HD2 H 1.649 . 2 458 55 55 LYS HD3 H 1.649 . 2 459 55 55 LYS HE2 H 2.947 . 2 460 55 55 LYS HE3 H 2.947 . 2 461 55 55 LYS HG2 H 1.383 . 2 462 55 55 LYS HG3 H 1.383 . 2 463 55 55 LYS C C 176.632 . 1 464 55 55 LYS CA C 56.721 . 1 465 55 55 LYS CB C 32.647 . 1 466 55 55 LYS CD C 29.218 . 1 467 55 55 LYS CE C 42.365 . 1 468 55 55 LYS CG C 24.843 . 1 469 55 55 LYS N N 120.843 . 1 470 56 56 LYS H H 8.136 . 1 471 56 56 LYS HA H 4.266 . 1 472 56 56 LYS HB2 H 1.781 . 2 473 56 56 LYS HB3 H 1.781 . 2 474 56 56 LYS HD2 H 1.627 . 2 475 56 56 LYS HD3 H 1.627 . 2 476 56 56 LYS HE2 H 2.938 . 2 477 56 56 LYS HE3 H 2.938 . 2 478 56 56 LYS HG2 H 1.407 . 2 479 56 56 LYS HG3 H 1.407 . 2 480 56 56 LYS C C 177.087 . 1 481 56 56 LYS CA C 56.645 . 1 482 56 56 LYS CB C 33.201 . 1 483 56 56 LYS CD C 29.254 . 1 484 56 56 LYS CE C 42.504 . 1 485 56 56 LYS CG C 24.956 . 1 486 56 56 LYS N N 121.337 . 1 487 57 57 GLY H H 8.336 . 1 488 57 57 GLY HA2 H 3.905 . 2 489 57 57 GLY HA3 H 3.905 . 2 490 57 57 GLY C C 173.925 . 1 491 57 57 GLY CA C 45.483 . 1 492 57 57 GLY N N 109.580 . 1 493 58 58 ILE H H 7.859 . 1 494 58 58 ILE HA H 4.142 . 1 495 58 58 ILE HB H 1.824 . 1 496 58 58 ILE HG12 H 1.317 . 2 497 58 58 ILE HG13 H 1.126 . 2 498 58 58 ILE C C 175.788 . 1 499 58 58 ILE CA C 61.227 . 1 500 58 58 ILE CB C 39.077 . 1 501 58 58 ILE CG1 C 27.233 . 1 502 58 58 ILE CG2 C 17.697 . 1 503 58 58 ILE N N 119.684 . 1 504 59 59 ALA H H 8.299 . 1 505 59 59 ALA HA H 4.330 . 1 506 59 59 ALA HB H 1.372 . . 507 59 59 ALA C C 177.669 . 1 508 59 59 ALA CA C 52.685 . 1 509 59 59 ALA CB C 19.331 . 1 510 59 59 ALA N N 127.884 . 1 511 60 60 ILE H H 8.058 . 1 512 60 60 ILE HA H 4.042 . 1 513 60 60 ILE HB H 1.765 . 1 514 60 60 ILE HD1 H 0.811 . . 515 60 60 ILE HG12 H 1.393 . 2 516 60 60 ILE HG13 H 1.114 . 2 517 60 60 ILE HG2 H 0.765 . . 518 60 60 ILE C C 175.861 . 1 519 60 60 ILE CA C 61.723 . 1 520 60 60 ILE CB C 38.987 . 1 521 60 60 ILE CD1 C 13.642 . 1 522 60 60 ILE CG1 C 27.689 . 1 523 60 60 ILE CG2 C 17.774 . 1 524 60 60 ILE N N 120.033 . 1 525 61 61 ASP H H 8.249 . 1 526 61 61 ASP HA H 4.538 . 1 527 61 61 ASP HB2 H 2.583 . 2 528 61 61 ASP HB3 H 2.583 . 2 529 61 61 ASP CA C 54.414 . 1 530 61 61 ASP CB C 41.166 . 1 531 61 61 ASP N N 122.953 . 1 532 62 62 PHE H H 8.069 . 1 533 62 62 PHE HB2 H 3.073 . 2 534 62 62 PHE HB3 H 3.073 . 2 535 62 62 PHE C C 175.999 . 1 536 62 62 PHE CA C 58.659 . 1 537 62 62 PHE CB C 39.408 . 1 538 62 62 PHE N N 120.714 . 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 10 LYS H 10 LYS N 2.866 $SPARKY ? ? . . DNH 11 ASP H 11 ASP N -0.396 $SPARKY ? ? . . DNH 12 LEU H 12 LEU N 5.678 $SPARKY ? ? . . DNH 15 GLU H 15 GLU N -15.944 $SPARKY ? ? . . DNH 16 ALA H 16 ALA N -19.03 $SPARKY ? ? . . DNH 17 LEU H 17 LEU N -15 $SPARKY ? ? . . DNH 18 ARG H 18 ARG N -19.134 $SPARKY ? ? . . DNH 19 ALA H 19 ALA N -22.356 $SPARKY ? ? . . DNH 20 LEU H 20 LEU N -26.792 $SPARKY ? ? . . DNH 21 ALA H 21 ALA N -17.742 $SPARKY ? ? . . DNH 22 GLU H 22 GLU N -19.598 $SPARKY ? ? . . DNH 23 ALA H 23 ALA N -24.722 $SPARKY ? ? . . DNH 24 GLU H 24 GLU N -14.568 $SPARKY ? ? . . DNH 25 GLU H 25 GLU N -21.072 $SPARKY ? ? . . DNH 29 ARG H 29 ARG N -15.06 $SPARKY ? ? . . DNH 30 ALA H 30 ALA N -17.498 $SPARKY ? ? . . DNH 31 LYS H 31 LYS N -9.672 $SPARKY ? ? . . DNH 32 ALA H 32 ALA N -5.628 $SPARKY ? ? . . DNH 33 LEU H 33 LEU N -5.014 $SPARKY ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_