data_15529 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Back bone chemical shifts of B. subtillis protein YkuJ, Northeast Structural Genomics Consortium Target SR360. ; _BMRB_accession_number 15529 _BMRB_flat_file_name bmr15529.str _Entry_type original _Submission_date 2007-10-17 _Accession_date 2007-10-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'back bone chemical shifts of the B. subtillis protein YkuJ, NESG target SR360' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Ho Chi-Kent . . 3 Janjua Haleema . . 4 Cunningham Kellie . . 5 Ma Li-Chung . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael . . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . 12 Bansal Sonal . . 13 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 70 "13C chemical shifts" 137 "15N chemical shifts" 70 "residual dipolar couplings" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2007-10-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'RDC-assisted modeling of symmetric protein homo-oligomers' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18436958 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Bansal Sonal . . 3 Jiang Mei . . 4 Prestegard James H. . stop_ _Journal_abbreviation 'Protein. Sci.' _Journal_volume 17 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 899 _Page_last 907 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name sr360 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SR360 $SR360 stop_ _System_molecular_weight 10320.8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SR360 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SR360 _Molecular_mass 10320.8 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MSQLMGIITRLQSLQETAEA ANEPMQRYFEVNGEKICSVK YFEKNQTFELTVFQKGEKPN TYPFDNIDMVSIEIFELLQL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLN 4 LEU 5 MET 6 GLY 7 ILE 8 ILE 9 THR 10 ARG 11 LEU 12 GLN 13 SER 14 LEU 15 GLN 16 GLU 17 THR 18 ALA 19 GLU 20 ALA 21 ALA 22 ASN 23 GLU 24 PRO 25 MET 26 GLN 27 ARG 28 TYR 29 PHE 30 GLU 31 VAL 32 ASN 33 GLY 34 GLU 35 LYS 36 ILE 37 CYS 38 SER 39 VAL 40 LYS 41 TYR 42 PHE 43 GLU 44 LYS 45 ASN 46 GLN 47 THR 48 PHE 49 GLU 50 LEU 51 THR 52 VAL 53 PHE 54 GLN 55 LYS 56 GLY 57 GLU 58 LYS 59 PRO 60 ASN 61 THR 62 TYR 63 PRO 64 PHE 65 ASP 66 ASN 67 ILE 68 ASP 69 MET 70 VAL 71 SER 72 ILE 73 GLU 74 ILE 75 PHE 76 GLU 77 LEU 78 LEU 79 GLN 80 LEU 81 GLU 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 DBJ BAI85020 "hypothetical protein BSNT_07903 [Bacillus subtilis subsp. natto BEST195]" 86.21 75 100.00 100.00 3.97e-47 DBJ BAM52055 "hypothetical protein BEST7613_3124 [Synechocystis sp. PCC 6803]" 90.80 79 100.00 100.00 3.66e-50 DBJ BAM57632 "hypothetical protein BEST7003_1431 [Bacillus subtilis BEST7003]" 90.80 79 100.00 100.00 3.66e-50 DBJ GAK78526 "hypothetical protein BSMD_004230 [Bacillus subtilis Miyagi-4]" 90.80 79 100.00 100.00 3.66e-50 EMBL CAA10873 "YkuJ protein [Bacillus subtilis]" 90.80 79 100.00 100.00 3.66e-50 EMBL CAB13283 "putative RNA-specific modification enzyme [Bacillus subtilis subsp. subtilis str. 168]" 90.80 79 100.00 100.00 3.66e-50 EMBL CBI42612 "conserved hypothetical protein [Bacillus amyloliquefaciens DSM 7]" 90.80 79 97.47 100.00 3.42e-49 EMBL CCF04895 "putative protein ykuJ [Bacillus methylotrophicus CAU B946]" 90.80 79 98.73 100.00 7.77e-50 EMBL CCG49344 "putative protein ykuJ [Bacillus methylotrophicus YAU B9601-Y2]" 90.80 79 98.73 100.00 7.77e-50 GB ABS73750 "YkuJ [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" 90.80 79 98.73 100.00 7.77e-50 GB ADM37497 "conserved hypothetical protein [Bacillus subtilis subsp. spizizenii str. W23]" 90.80 79 100.00 100.00 3.66e-50 GB ADV96428 "YkuJ [Bacillus subtilis BSn5]" 90.80 79 100.00 100.00 3.66e-50 GB AEB24186 "YkuJ [Bacillus amyloliquefaciens TA208]" 90.80 79 97.47 100.00 3.42e-49 GB AEB63055 "hypothetical protein LL3_01514 [Bacillus amyloliquefaciens LL3]" 90.80 79 97.47 100.00 3.42e-49 REF NP_389293 "hypothetical protein BSU14100 [Bacillus subtilis subsp. subtilis str. 168]" 90.80 79 100.00 100.00 3.66e-50 REF WP_003154613 "MULTISPECIES: hypothetical protein [Bacillus]" 90.80 79 98.73 100.00 7.77e-50 REF WP_003218671 "MULTISPECIES: hypothetical protein [Bacillales]" 90.80 79 100.00 100.00 3.66e-50 REF WP_010334055 "hypothetical protein [Bacillus mojavensis]" 90.80 79 98.73 100.00 1.90e-49 REF WP_013352074 "MULTISPECIES: hypothetical protein [Bacillus subtilis group]" 90.80 79 97.47 100.00 3.42e-49 SP O34588 "RecName: Full=Uncharacterized protein YkuJ; Flags: Precursor" 90.80 79 100.00 100.00 3.66e-50 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 $SR360 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 168 YkuJ stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $SR360 'recombinant technology' . Escherichia coli BL21 BL21(DE3) pET-21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Isotropic sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SR360 1.2 mM '[U-100% 13C; U-100% 15N]' D2O 5 % 'natural abundance' DTT 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '4% C12E5 alignment sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SR360 1.2 mM '[5% 13C; U-100% 15N]' D2O 5 % 'natural abundance' DTT 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' 'pentaethylene glycol monododecyl ether' 0.04 v/v 'natural abundance' Hexanol 0.006 v/v 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '10mg/ml phage alignment sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SR360 1.2 mM '[5% 13C; U-100% 15N]' D2O 5 % 'natural abundance' DTT 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' 'Pf1 phage' 0.01 w/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_REDCAT _Saveframe_category software _Name REDCAT _Version . loop_ _Vendor _Address _Electronic_address Valafar,Losonszi,Prestegard . . 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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_IPAP_1H,15N-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP 1H,15N-HSQC' _Sample_label $sample_2 save_ save_2D_IPAP_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP 1H-15N HSQC' _Sample_label $sample_3 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' 0.115 . 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 0.00 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' 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 SR360 _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 4 4 LEU H H 8.74 0.03 1 2 4 4 LEU CA C 57.96 0.4 1 3 4 4 LEU CB C 41.91 0.4 1 4 4 4 LEU N N 122.38 0.4 1 5 5 5 MET H H 8.50 0.03 1 6 5 5 MET CA C 58.76 0.4 1 7 5 5 MET CB C 32.67 0.4 1 8 5 5 MET N N 118.11 0.4 1 9 6 6 GLY H H 7.41 0.03 1 10 6 6 GLY CA C 47.10 0.4 1 11 6 6 GLY N N 105.36 0.4 1 12 7 7 ILE H H 7.61 0.03 1 13 7 7 ILE CA C 66.17 0.4 1 14 7 7 ILE CB C 39.46 0.4 1 15 7 7 ILE N N 123.46 0.4 1 16 8 8 ILE H H 8.36 0.03 1 17 8 8 ILE CA C 66.10 0.4 1 18 8 8 ILE CB C 39.12 0.4 1 19 8 8 ILE N N 118.84 0.4 1 20 9 9 THR H H 8.39 0.03 1 21 9 9 THR CA C 66.32 0.4 1 22 9 9 THR CB C 68.76 0.4 1 23 9 9 THR N N 111.67 0.4 1 24 10 10 ARG H H 7.63 0.03 1 25 10 10 ARG CA C 59.68 0.4 1 26 10 10 ARG CB C 30.53 0.4 1 27 10 10 ARG N N 122.46 0.4 1 28 11 11 LEU H H 8.29 0.03 1 29 11 11 LEU CA C 58.11 0.4 1 30 11 11 LEU CB C 41.12 0.4 1 31 11 11 LEU N N 121.82 0.4 1 32 12 12 GLN H H 9.03 0.03 1 33 12 12 GLN CA C 59.26 0.4 1 34 12 12 GLN CB C 28.23 0.4 1 35 12 12 GLN N N 121.43 0.4 1 36 13 13 SER H H 7.93 0.03 1 37 13 13 SER CA C 61.29 0.4 1 38 13 13 SER CB C 62.65 0.4 1 39 13 13 SER N N 114.13 0.4 1 40 14 14 LEU H H 7.61 0.03 1 41 14 14 LEU CA C 58.00 0.4 1 42 14 14 LEU CB C 42.39 0.4 1 43 14 14 LEU N N 123.46 0.4 1 44 15 15 GLN H H 7.74 0.03 1 45 15 15 GLN CA C 58.38 0.4 1 46 15 15 GLN CB C 28.77 0.4 1 47 15 15 GLN N N 117.07 0.4 1 48 16 16 GLU H H 7.95 0.03 1 49 16 16 GLU CA C 58.68 0.4 1 50 16 16 GLU CB C 29.95 0.4 1 51 16 16 GLU N N 117.77 0.4 1 52 17 17 THR H H 8.23 0.03 1 53 17 17 THR CA C 65.02 0.4 1 54 17 17 THR CB C 69.26 0.4 1 55 17 17 THR N N 114.76 0.4 1 56 18 18 ALA H H 8.32 0.03 1 57 18 18 ALA CA C 55.01 0.4 1 58 18 18 ALA CB C 20.02 0.4 1 59 18 18 ALA N N 126.72 0.4 1 60 19 19 GLU H H 8.44 0.03 1 61 19 19 GLU CA C 58.64 0.4 1 62 19 19 GLU CB C 29.60 0.4 1 63 19 19 GLU N N 117.73 0.4 1 64 20 20 ALA H H 7.92 0.03 1 65 20 20 ALA CA C 53.81 0.4 1 66 20 20 ALA CB C 18.81 0.4 1 67 20 20 ALA N N 121.42 0.4 1 68 21 21 ALA H H 7.95 0.03 1 69 21 21 ALA CA C 52.65 0.4 1 70 21 21 ALA CB C 19.85 0.4 1 71 21 21 ALA N N 119.40 0.4 1 72 22 22 ASN H H 8.25 0.03 1 73 22 22 ASN CA C 54.30 0.4 1 74 22 22 ASN CB C 38.21 0.4 1 75 22 22 ASN N N 115.18 0.4 1 76 23 23 GLU H H 7.78 0.03 1 77 23 23 GLU CA C 54.35 0.4 1 78 23 23 GLU CB C 31.67 0.4 1 79 23 23 GLU N N 116.93 0.4 1 80 26 26 GLN H H 7.84 0.03 1 81 26 26 GLN CA C 54.21 0.4 1 82 26 26 GLN CB C 36.34 0.4 1 83 26 26 GLN N N 119.41 0.4 1 84 27 27 ARG H H 8.50 0.03 1 85 27 27 ARG CA C 54.15 0.4 1 86 27 27 ARG CB C 33.23 0.4 1 87 27 27 ARG N N 119.44 0.4 1 88 28 28 TYR H H 8.74 0.03 1 89 28 28 TYR CA C 57.55 0.4 1 90 28 28 TYR CB C 41.17 0.4 1 91 28 28 TYR N N 119.77 0.4 1 92 29 29 PHE H H 8.75 0.03 1 93 29 29 PHE CA C 58.08 0.4 1 94 29 29 PHE CB C 40.98 0.4 1 95 29 29 PHE N N 118.67 0.4 1 96 30 30 GLU H H 8.89 0.03 1 97 30 30 GLU CA C 54.52 0.4 1 98 30 30 GLU CB C 34.52 0.4 1 99 30 30 GLU N N 122.60 0.4 1 100 31 31 VAL H H 8.53 0.03 1 101 31 31 VAL CA C 62.04 0.4 1 102 31 31 VAL CB C 34.94 0.4 1 103 31 31 VAL N N 119.51 0.4 1 104 32 32 ASN H H 9.62 0.03 1 105 32 32 ASN CA C 54.33 0.4 1 106 32 32 ASN CB C 37.54 0.4 1 107 32 32 ASN N N 127.56 0.4 1 108 33 33 GLY H H 8.74 0.03 1 109 33 33 GLY CA C 45.48 0.4 1 110 33 33 GLY N N 103.56 0.4 1 111 34 34 GLU H H 7.83 0.03 1 112 34 34 GLU CA C 54.33 0.4 1 113 34 34 GLU CB C 31.70 0.4 1 114 34 34 GLU N N 120.64 0.4 1 115 35 35 LYS H H 8.72 0.03 1 116 35 35 LYS CA C 57.32 0.4 1 117 35 35 LYS CB C 32.05 0.4 1 118 35 35 LYS N N 124.27 0.4 1 119 36 36 ILE H H 8.90 0.03 1 120 36 36 ILE CA C 60.68 0.4 1 121 36 36 ILE CB C 39.13 0.4 1 122 36 36 ILE N N 123.79 0.4 1 123 37 37 CYS H H 8.16 0.03 1 124 37 37 CYS CA C 56.13 0.4 1 125 37 37 CYS CB C 31.22 0.4 1 126 37 37 CYS N N 111.63 0.4 1 127 38 38 SER H H 9.36 0.03 1 128 38 38 SER CA C 56.58 0.4 1 129 38 38 SER CB C 66.07 0.4 1 130 38 38 SER N N 114.85 0.4 1 131 39 39 VAL H H 9.19 0.03 1 132 39 39 VAL CA C 59.75 0.4 1 133 39 39 VAL CB C 35.71 0.4 1 134 39 39 VAL N N 123.07 0.4 1 135 40 40 LYS H H 8.65 0.03 1 136 40 40 LYS CA C 54.36 0.4 1 137 40 40 LYS CB C 37.12 0.4 1 138 40 40 LYS N N 126.70 0.4 1 139 41 41 TYR H H 8.77 0.03 1 140 41 41 TYR CA C 56.29 0.4 1 141 41 41 TYR CB C 41.47 0.4 1 142 41 41 TYR N N 124.88 0.4 1 143 42 42 PHE H H 8.09 0.03 1 144 42 42 PHE CA C 56.35 0.4 1 145 42 42 PHE CB C 39.05 0.4 1 146 42 42 PHE N N 126.19 0.4 1 147 43 43 GLU H H 8.50 0.03 1 148 43 43 GLU CA C 58.10 0.4 1 149 43 43 GLU CB C 28.88 0.4 1 150 43 43 GLU N N 125.09 0.4 1 151 44 44 LYS H H 8.47 0.03 1 152 44 44 LYS CA C 58.98 0.4 1 153 44 44 LYS CB C 31.91 0.4 1 154 44 44 LYS N N 119.33 0.4 1 155 45 45 ASN H H 7.04 0.03 1 156 45 45 ASN CA C 51.89 0.4 1 157 45 45 ASN CB C 38.55 0.4 1 158 45 45 ASN N N 112.59 0.4 1 159 46 46 GLN H H 7.72 0.03 1 160 46 46 GLN CA C 57.13 0.4 1 161 46 46 GLN CB C 26.27 0.4 1 162 46 46 GLN N N 116.30 0.4 1 163 47 47 THR H H 7.27 0.03 1 164 47 47 THR CA C 60.86 0.4 1 165 47 47 THR CB C 72.43 0.4 1 166 47 47 THR N N 108.69 0.4 1 167 48 48 PHE H H 9.16 0.03 1 168 48 48 PHE CA C 56.64 0.4 1 169 48 48 PHE CB C 42.56 0.4 1 170 48 48 PHE N N 118.14 0.4 1 171 49 49 GLU H H 9.67 0.03 1 172 49 49 GLU CA C 56.13 0.4 1 173 49 49 GLU CB C 33.03 0.4 1 174 49 49 GLU N N 122.18 0.4 1 175 50 50 LEU H H 9.64 0.03 1 176 50 50 LEU CA C 53.91 0.4 1 177 50 50 LEU CB C 45.82 0.4 1 178 50 50 LEU N N 133.20 0.4 1 179 51 51 THR H H 9.71 0.03 1 180 51 51 THR CA C 62.33 0.4 1 181 51 51 THR CB C 69.68 0.4 1 182 51 51 THR N N 125.83 0.4 1 183 52 52 VAL H H 9.05 0.03 1 184 52 52 VAL CA C 62.35 0.4 1 185 52 52 VAL CB C 34.21 0.4 1 186 52 52 VAL N N 126.68 0.4 1 187 53 53 PHE H H 7.58 0.03 1 188 53 53 PHE CA C 57.49 0.4 1 189 53 53 PHE CB C 39.42 0.4 1 190 53 53 PHE N N 126.67 0.4 1 191 54 54 GLN H H 8.85 0.03 1 192 54 54 GLN CA C 54.95 0.4 1 193 54 54 GLN CB C 31.26 0.4 1 194 54 54 GLN N N 122.21 0.4 1 195 55 55 LYS H H 8.73 0.03 1 196 55 55 LYS CA C 58.20 0.4 1 197 55 55 LYS CB C 31.91 0.4 1 198 55 55 LYS N N 124.96 0.4 1 199 56 56 GLY H H 8.85 0.03 1 200 56 56 GLY CA C 45.61 0.4 1 201 56 56 GLY N N 112.88 0.4 1 202 57 57 GLU H H 7.93 0.03 1 203 57 57 GLU CA C 54.36 0.4 1 204 57 57 GLU CB C 32.93 0.4 1 205 57 57 GLU N N 118.55 0.4 1 206 58 58 LYS H H 8.67 0.03 1 207 58 58 LYS CA C 54.81 0.4 1 208 58 58 LYS CB C 31.87 0.4 1 209 58 58 LYS N N 122.98 0.4 1 210 60 60 ASN H H 7.89 0.03 1 211 60 60 ASN CA C 52.37 0.4 1 212 60 60 ASN CB C 42.39 0.4 1 213 60 60 ASN N N 119.22 0.4 1 214 61 61 THR H H 8.22 0.03 1 215 61 61 THR CA C 61.26 0.4 1 216 61 61 THR CB C 71.12 0.4 1 217 61 61 THR N N 117.44 0.4 1 218 62 62 TYR H H 9.32 0.03 1 219 62 62 TYR CA C 54.39 0.4 1 220 62 62 TYR CB C 41.42 0.4 1 221 62 62 TYR N N 124.74 0.4 1 222 64 64 PHE H H 9.15 0.03 1 223 64 64 PHE CA C 57.89 0.4 1 224 64 64 PHE CB C 44.94 0.4 1 225 64 64 PHE N N 117.67 0.4 1 226 65 65 ASP H H 8.97 0.03 1 227 65 65 ASP CA C 53.32 0.4 1 228 65 65 ASP CB C 41.48 0.4 1 229 65 65 ASP N N 120.18 0.4 1 230 66 66 ASN H H 7.40 0.03 1 231 66 66 ASN CA C 53.08 0.4 1 232 66 66 ASN CB C 42.38 0.4 1 233 66 66 ASN N N 115.42 0.4 1 234 67 67 ILE H H 9.26 0.03 1 235 67 67 ILE CA C 63.72 0.4 1 236 67 67 ILE CB C 38.37 0.4 1 237 67 67 ILE N N 125.88 0.4 1 238 68 68 ASP H H 7.98 0.03 1 239 68 68 ASP CA C 57.90 0.4 1 240 68 68 ASP CB C 41.71 0.4 1 241 68 68 ASP N N 126.09 0.4 1 242 69 69 MET H H 7.76 0.03 1 243 69 69 MET CA C 57.74 0.4 1 244 69 69 MET CB C 31.93 0.4 1 245 69 69 MET N N 116.26 0.4 1 246 70 70 VAL H H 7.13 0.03 1 247 70 70 VAL CA C 63.76 0.4 1 248 70 70 VAL CB C 30.49 0.4 1 249 70 70 VAL N N 116.96 0.4 1 250 71 71 SER H H 7.26 0.03 1 251 71 71 SER CA C 63.75 0.4 1 252 71 71 SER CB C 61.99 0.4 1 253 71 71 SER N N 119.63 0.4 1 254 72 72 ILE H H 7.37 0.03 1 255 72 72 ILE CA C 66.18 0.4 1 256 72 72 ILE CB C 38.54 0.4 1 257 72 72 ILE N N 121.14 0.4 1 258 73 73 GLU H H 7.02 0.03 1 259 73 73 GLU CA C 59.35 0.4 1 260 73 73 GLU CB C 28.76 0.4 1 261 73 73 GLU N N 118.86 0.4 1 262 74 74 ILE H H 7.91 0.03 1 263 74 74 ILE CA C 57.67 0.4 1 264 74 74 ILE CB C 42.21 0.4 1 265 74 74 ILE N N 120.70 0.4 1 266 75 75 PHE H H 8.04 0.03 1 267 75 75 PHE CA C 56.80 0.4 1 268 75 75 PHE CB C 41.06 0.4 1 269 75 75 PHE N N 117.46 0.4 1 270 76 76 GLU H H 7.62 0.03 1 271 76 76 GLU CA C 56.29 0.4 1 272 76 76 GLU CB C 28.27 0.4 1 273 76 76 GLU N N 116.94 0.4 1 274 77 77 LEU H H 7.70 0.03 1 275 77 77 LEU CA C 56.69 0.4 1 276 77 77 LEU CB C 41.82 0.4 1 277 77 77 LEU N N 119.98 0.4 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 ARG HN 10 ARG N -3.19 $NMRDraw ? ? . . DNH 11 LEU HN 11 LEU N -13.10 $NMRDraw ? ? . . DNH 13 SER HN 13 SER N -1.28 $NMRDraw ? ? . . DNH 15 GLN HN 15 GLN N -10.50 $NMRDraw ? ? . . DNH 16 GLU HN 16 GLU N -4.09 $NMRDraw ? ? . . DNH 30 GLU HN 30 GLU N 2.41 $NMRDraw ? ? . . DNH 17 THR HN 17 THR N -0.46 $NMRDraw ? ? . . DNH 31 VAL HN 31 VAL N -4.68 $NMRDraw ? ? . . DNH 18 ALA HN 18 ALA N -7.46 $NMRDraw ? ? . . DNH 19 GLU HN 19 GLU N -5.87 $NMRDraw ? ? . . DNH 32 ASN HN 32 ASN N -5.20 $NMRDraw ? ? . . DNH 33 GLY HN 33 GLY N 1.70 $NMRDraw ? ? . . DNH 34 GLU HN 34 GLU N -15.55 $NMRDraw ? ? . . DNH 35 LYS HN 35 LYS N -8.03 $NMRDraw ? ? . . DNH 36 ILE HN 36 ILE N 4.29 $NMRDraw ? ? . . DNH 37 CYS HN 37 CYS N 7.20 $NMRDraw ? ? . . DNH 50 LEU HN 50 LEU N 7.49 $NMRDraw ? ? . . DNH 51 THR HN 51 THR N 6.90 $NMRDraw ? ? . . DNH 38 SER HN 38 SER N 7.44 $NMRDraw ? ? . . DNH 52 VAL HN 52 VAL N 4.72 $NMRDraw ? ? . . DNH 39 VAL HN 39 VAL N 7.96 $NMRDraw ? ? . . DNH 53 PHE HN 53 PHE N -3.28 $NMRDraw ? ? . . DNH 54 GLN HN 54 GLN N -10.13 $NMRDraw ? ? . . DNH 55 LYS HN 55 LYS N -11.04 $NMRDraw ? ? . . DNH 56 GLY HN 56 GLY N 1.50 $NMRDraw ? ? . . DNH 70 VAL HN 70 VAL N 8.57 $NMRDraw ? ? . . DNH 57 GLU HN 57 GLU N -1.23 $NMRDraw ? ? . . DNH 58 LYS HN 58 LYS N 4.45 $NMRDraw ? ? . . DNH 71 SER HN 71 SER N 8.71 $NMRDraw ? ? . . DNH 72 ILE HN 72 ILE N 9.26 $NMRDraw ? ? . . DNH 73 GLU HN 73 GLU N 6.30 $NMRDraw ? ? . . DNH 74 ILE HN 74 ILE N 9.74 $NMRDraw ? ? . . DNH 6 GLY HN 6 GLY N -3.25 $NMRDraw ? ? . . DNH 75 PHE HN 75 PHE N 11.16 $NMRDraw ? ? . . DNH 76 GLU HN 76 GLU N 7.89 $NMRDraw ? ? . . DNH 8 ILE HN 8 ILE N -12.50 $NMRDraw ? ? . . DNH 9 THR HN 9 THR N -6.15 $NMRDraw ? ? . . DNH 20 ALA HN 20 ALA N -3.13 $NMRDraw ? ? . . DNH 21 ALA HN 21 ALA N -2.96 $NMRDraw ? ? . . DNH 22 ASN HN 22 ASN N -10.88 $NMRDraw ? ? . . DNH 23 GLU HN 23 GLU N -6.56 $NMRDraw ? ? . . DNH 40 LYS HN 40 LYS N 6.06 $NMRDraw ? ? . . DNH 41 TYR HN 41 TYR N 1.47 $NMRDraw ? ? . . DNH 28 TYR HN 28 TYR N 6.71 $NMRDraw ? ? . . DNH 42 PHE HN 42 PHE N -6.19 $NMRDraw ? ? . . DNH 29 PHE HN 29 PHE N 2.79 $NMRDraw ? ? . . DNH 43 GLU HN 43 GLU N -3.74 $NMRDraw ? ? . . DNH 45 ASN HN 45 ASN N 5.87 $NMRDraw ? ? . . DNH 60 ASN HN 60 ASN N -2.75 $NMRDraw ? ? . . DNH 47 THR HN 47 THR N -11.96 $NMRDraw ? ? . . DNH 48 PHE HN 48 PHE N -2.12 $NMRDraw ? ? . . DNH 61 THR HN 61 THR N 0.83 $NMRDraw ? ? . . DNH 49 GLU HN 49 GLU N 4.54 $NMRDraw ? ? . . DNH 62 TYR HN 62 TYR N 7.05 $NMRDraw ? ? . . DNH 64 PHE HN 64 PHE N -0.98 $NMRDraw ? ? . . DNH 65 ASP HN 65 ASP N -0.58 $NMRDraw ? ? . . DNH 66 ASN HN 66 ASN N 0.12 $NMRDraw ? ? . . DNH 67 ILE HN 67 ILE N 8.40 $NMRDraw ? ? . . DNH 68 ASP HN 68 ASP N 9.24 $NMRDraw ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 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 4 LEU N 4 LEU HN 0.85 $NMRDraw ? ? . . DNH 5 MET N 5 MET HN -22.44 $NMRDraw ? ? . . DNH 6 GLY N 6 GLY HN -19.06 $NMRDraw ? ? . . DNH 9 THR N 9 THR HN -21.75 $NMRDraw ? ? . . DNH 10 ARG N 10 ARG HN -15.68 $NMRDraw ? ? . . DNH 11 LEU N 11 LEU HN -6.96 $NMRDraw ? ? . . DNH 12 GLN N 12 GLN HN -19.95 $NMRDraw ? ? . . DNH 13 SER N 13 SER HN -18.45 $NMRDraw ? ? . . DNH 16 GLU N 16 GLU HN -19.77 $NMRDraw ? ? . . DNH 17 THR N 17 THR HN -16.95 $NMRDraw ? ? . . DNH 18 ALA N 18 ALA HN -4.56 $NMRDraw ? ? . . DNH 20 ALA N 20 ALA HN -14.67 $NMRDraw ? ? . . DNH 22 ASN N 22 ASN HN 3.91 $NMRDraw ? ? . . DNH 28 TYR N 28 TYR HN -0.08 $NMRDraw ? ? . . DNH 29 PHE N 29 PHE HN -12.24 $NMRDraw ? ? . . DNH 30 GLU N 30 GLU HN -4.37 $NMRDraw ? ? . . DNH 32 ASN N 32 ASN HN 10.35 $NMRDraw ? ? . . DNH 33 GLY N 33 GLY HN 15.17 $NMRDraw ? ? . . DNH 34 GLU N 34 GLU HN 7.79 $NMRDraw ? ? . . DNH 35 LYS N 35 LYS HN 25.78 $NMRDraw ? ? . . DNH 36 ILE N 36 ILE HN -8.67 $NMRDraw ? ? . . DNH 37 CYS N 37 CYS HN -10.99 $NMRDraw ? ? . . DNH 38 SER N 38 SER HN -10.48 $NMRDraw ? ? . . DNH 39 VAL N 39 VAL HN -2.73 $NMRDraw ? ? . . DNH 40 LYS N 40 LYS HN -3.45 $NMRDraw ? ? . . DNH 41 TYR N 41 TYR HN 7.71 $NMRDraw ? ? . . DNH 42 PHE N 42 PHE HN 8.37 $NMRDraw ? ? . . DNH 43 GLU N 43 GLU HN 26.00 $NMRDraw ? ? . . DNH 48 PHE N 48 PHE HN 14.14 $NMRDraw ? ? . . DNH 49 GLU N 49 GLU HN -2.61 $NMRDraw ? ? . . DNH 50 LEU N 50 LEU HN 3.45 $NMRDraw ? ? . . DNH 51 THR N 51 THR HN -11.91 $NMRDraw ? ? . . DNH 52 VAL N 52 VAL HN -16.11 $NMRDraw ? ? . . DNH 53 PHE N 53 PHE HN -10.08 $NMRDraw ? ? . . DNH 54 GLN N 54 GLN HN -7.11 $NMRDraw ? ? . . DNH 55 LYS N 55 LYS HN -3.82 $NMRDraw ? ? . . DNH 56 GLY N 56 GLY HN -2.56 $NMRDraw ? ? . . DNH 58 LYS N 58 LYS HN -8.26 $NMRDraw ? ? . . DNH 61 THR N 61 THR HN -13.29 $NMRDraw ? ? . . DNH 62 TYR N 62 TYR HN -9.37 $NMRDraw ? ? . . DNH 64 PHE N 64 PHE HN 7.41 $NMRDraw ? ? . . DNH 65 ASP N 65 ASP HN -0.86 $NMRDraw ? ? . . DNH 66 ASN N 66 ASN HN -1.87 $NMRDraw ? ? . . DNH 67 ILE N 67 ILE HN -5.44 $NMRDraw ? ? . . DNH 68 ASP N 68 ASP HN 3.15 $NMRDraw ? ? . . DNH 70 VAL N 70 VAL HN -8.21 $NMRDraw ? ? . . DNH 71 SER N 71 SER HN 9.85 $NMRDraw ? ? . . DNH 72 ILE N 72 ILE HN -1.01 $NMRDraw ? ? . . DNH 73 GLU N 73 GLU HN -13.04 $NMRDraw ? ? . . DNH 74 ILE N 74 ILE HN -7.78 $NMRDraw ? ? . . DNH 76 GLU N 76 GLU HN -4.13 $NMRDraw ? ? . . DNH 77 LEU N 77 LEU HN -11.17 $NMRDraw ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_