data_15541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR study of the interaction of HscB with apo-IscU ; _BMRB_accession_number 15541 _BMRB_flat_file_name bmr15541.str _Entry_type original _Submission_date 2007-10-31 _Accession_date 2007-10-31 _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 Fuezery Anna K. . 2 Tonelli Marco . . 3 Ta Dennis T. . 4 Cornilescu Gabriel . . 5 Vickery Larry E. . 6 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 heteronucl_NOE 2 T1_relaxation 2 T2_relaxation 2 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 664 "13C chemical shifts" 469 "15N chemical shifts" 276 "T1 relaxation values" 228 "T2 relaxation values" 228 "residual dipolar couplings" 274 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-05 update BMRB 'Update the first RDC table' 2008-10-23 update BMRB 'complete entry citation' 2008-08-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the Iron-Sulfur Cluster Cochaperone HscB and Its Binding Surface for the Iron-Sulfur Assembly Scaffold Protein IscU ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18702525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fuezery Anna K. . 2 Tonelli Marco . . 3 Ta Dennis T. . 4 Cornilescu Gabriel . . 5 Vickery Larry E. . 6 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 47 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9394 _Page_last 9404 _Year 2008 _Details . loop_ _Keyword HscB interaction 'iron-sulfur cluster' IscU NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'IscU*HscB complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IscU $IscU HscB $HscB stop_ _System_molecular_weight 34000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'iron-sulfur cluster assembly and transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HscB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HscB _Molecular_mass 20137 _Mol_thiol_state 'not present' loop_ _Biological_function co-chaperone stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; MDYFTLFGLPARYQLDTQAL SLRFQDLQRQYHPDKFASGS QAEQLAAVQQSATINQAWQT LRHPLMRAEYLLSLHGFDLA SEQHTVRDTAFLMEQLELRE ELDEIEQAKDEARLESFIKR VKKMFDTRHQLMVEQLDNET WDAAADTVRKLRFLDKLRSS AEQLEEKLLDF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 TYR 4 PHE 5 THR 6 LEU 7 PHE 8 GLY 9 LEU 10 PRO 11 ALA 12 ARG 13 TYR 14 GLN 15 LEU 16 ASP 17 THR 18 GLN 19 ALA 20 LEU 21 SER 22 LEU 23 ARG 24 PHE 25 GLN 26 ASP 27 LEU 28 GLN 29 ARG 30 GLN 31 TYR 32 HIS 33 PRO 34 ASP 35 LYS 36 PHE 37 ALA 38 SER 39 GLY 40 SER 41 GLN 42 ALA 43 GLU 44 GLN 45 LEU 46 ALA 47 ALA 48 VAL 49 GLN 50 GLN 51 SER 52 ALA 53 THR 54 ILE 55 ASN 56 GLN 57 ALA 58 TRP 59 GLN 60 THR 61 LEU 62 ARG 63 HIS 64 PRO 65 LEU 66 MET 67 ARG 68 ALA 69 GLU 70 TYR 71 LEU 72 LEU 73 SER 74 LEU 75 HIS 76 GLY 77 PHE 78 ASP 79 LEU 80 ALA 81 SER 82 GLU 83 GLN 84 HIS 85 THR 86 VAL 87 ARG 88 ASP 89 THR 90 ALA 91 PHE 92 LEU 93 MET 94 GLU 95 GLN 96 LEU 97 GLU 98 LEU 99 ARG 100 GLU 101 GLU 102 LEU 103 ASP 104 GLU 105 ILE 106 GLU 107 GLN 108 ALA 109 LYS 110 ASP 111 GLU 112 ALA 113 ARG 114 LEU 115 GLU 116 SER 117 PHE 118 ILE 119 LYS 120 ARG 121 VAL 122 LYS 123 LYS 124 MET 125 PHE 126 ASP 127 THR 128 ARG 129 HIS 130 GLN 131 LEU 132 MET 133 VAL 134 GLU 135 GLN 136 LEU 137 ASP 138 ASN 139 GLU 140 THR 141 TRP 142 ASP 143 ALA 144 ALA 145 ALA 146 ASP 147 THR 148 VAL 149 ARG 150 LYS 151 LEU 152 ARG 153 PHE 154 LEU 155 ASP 156 LYS 157 LEU 158 ARG 159 SER 160 SER 161 ALA 162 GLU 163 GLN 164 LEU 165 GLU 166 GLU 167 LYS 168 LEU 169 LEU 170 ASP 171 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 1FPO "Hsc20 (Hscb), A J-Type Co-Chaperone From E. Coli" 100.00 171 99.42 99.42 5.71e-117 DBJ BAA16421 "DnaJ-like molecular chaperone specific for IscU [Escherichia coli str. K12 substr. W3110]" 100.00 171 100.00 100.00 1.00e-117 DBJ BAB36816 "molecular chaperone [Escherichia coli O157:H7 str. Sakai]" 100.00 171 100.00 100.00 1.00e-117 DBJ BAG78337 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 171 99.42 99.42 6.95e-117 DBJ BAI26772 "DnaJ-like molecular chaperone specific for IscU [Escherichia coli O26:H11 str. 11368]" 100.00 171 99.42 99.42 6.95e-117 DBJ BAI31801 "DnaJ-like molecular chaperone specific for IscU [Escherichia coli O103:H2 str. 12009]" 100.00 171 99.42 99.42 6.95e-117 EMBL CAP76979 "Co-chaperone protein hscB [Escherichia coli LF82]" 100.00 171 100.00 100.00 1.00e-117 EMBL CAQ32900 "Hsc20 co-chaperone that acts with Hsc66 in IscU iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" 100.00 171 100.00 100.00 1.00e-117 EMBL CAQ88189 "DnaJ-like molecular chaperone specific for IscU [Escherichia fergusonii ATCC 35469]" 100.00 171 100.00 100.00 1.00e-117 EMBL CAQ99418 "DnaJ-like molecular chaperone specific for IscU [Escherichia coli IAI1]" 100.00 171 99.42 99.42 6.95e-117 EMBL CAR03969 "DnaJ-like molecular chaperone specific for IscU [Escherichia coli S88]" 100.00 171 100.00 100.00 1.00e-117 GB AAA18299 "ORF-1 [Escherichia coli]" 100.00 171 100.00 100.00 1.00e-117 GB AAC75580 "HscA co-chaperone, J domain-containing protein Hsc56; IscU-specific chaperone HscAB [Escherichia coli str. K-12 substr. MG1655]" 100.00 171 100.00 100.00 1.00e-117 GB AAG57641 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 171 98.83 98.83 5.20e-116 GB AAN44073 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 171 98.83 98.83 1.12e-115 GB AAN81502 "Chaperone protein hscB [Escherichia coli CFT073]" 100.00 171 100.00 100.00 1.00e-117 PIR E85897 "hypothetical protein yfhE [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 171 98.83 98.83 5.20e-116 REF NP_311420 "co-chaperone HscB [Escherichia coli O157:H7 str. Sakai]" 100.00 171 100.00 100.00 1.00e-117 REF NP_417022 "HscA co-chaperone, J domain-containing protein Hsc56; IscU-specific chaperone HscAB [Escherichia coli str. K-12 substr. MG1655]" 100.00 171 100.00 100.00 1.00e-117 REF NP_708366 "co-chaperone HscB [Shigella flexneri 2a str. 301]" 100.00 171 98.83 98.83 1.12e-115 REF WP_000384389 "co-chaperone protein HscB [Shigella sonnei]" 100.00 171 98.83 98.83 3.01e-116 REF WP_000384404 "co-chaperone HscB [Escherichia coli]" 100.00 171 99.42 99.42 5.97e-117 SP A1AE64 "RecName: Full=Co-chaperone protein HscB; AltName: Full=Hsc20" 100.00 171 100.00 100.00 1.00e-117 SP A7ZPX0 "RecName: Full=Co-chaperone protein HscB; AltName: Full=Hsc20" 100.00 171 99.42 99.42 6.95e-117 SP A8A333 "RecName: Full=Co-chaperone protein HscB; AltName: Full=Hsc20" 100.00 171 100.00 100.00 1.00e-117 SP B1IWD4 "RecName: Full=Co-chaperone protein HscB; AltName: Full=Hsc20" 100.00 171 100.00 100.00 1.00e-117 SP B1LNI2 "RecName: Full=Co-chaperone protein HscB; AltName: Full=Hsc20" 100.00 171 99.42 99.42 3.34e-117 stop_ save_ save_IscU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscU _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function scaffold stop_ _Details . _Residue_count 127 _Mol_residue_sequence ; AYSEKVIDHYENPRNVGSFD NNDENVGSGMVGAPACGDVM KLQIKVNDEGIIEDARFKTY GCGSAIASSSLVTEWVKGKS LDEAQAIKNTDIAEELELPP VKIHCSILAEDAIKAAIADY KSKREAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 TYR 3 SER 4 GLU 5 LYS 6 VAL 7 ILE 8 ASP 9 HIS 10 TYR 11 GLU 12 ASN 13 PRO 14 ARG 15 ASN 16 VAL 17 GLY 18 SER 19 PHE 20 ASP 21 ASN 22 ASN 23 ASP 24 GLU 25 ASN 26 VAL 27 GLY 28 SER 29 GLY 30 MET 31 VAL 32 GLY 33 ALA 34 PRO 35 ALA 36 CYS 37 GLY 38 ASP 39 VAL 40 MET 41 LYS 42 LEU 43 GLN 44 ILE 45 LYS 46 VAL 47 ASN 48 ASP 49 GLU 50 GLY 51 ILE 52 ILE 53 GLU 54 ASP 55 ALA 56 ARG 57 PHE 58 LYS 59 THR 60 TYR 61 GLY 62 CYS 63 GLY 64 SER 65 ALA 66 ILE 67 ALA 68 SER 69 SER 70 SER 71 LEU 72 VAL 73 THR 74 GLU 75 TRP 76 VAL 77 LYS 78 GLY 79 LYS 80 SER 81 LEU 82 ASP 83 GLU 84 ALA 85 GLN 86 ALA 87 ILE 88 LYS 89 ASN 90 THR 91 ASP 92 ILE 93 ALA 94 GLU 95 GLU 96 LEU 97 GLU 98 LEU 99 PRO 100 PRO 101 VAL 102 LYS 103 ILE 104 HIS 105 CYS 106 SER 107 ILE 108 LEU 109 ALA 110 GLU 111 ASP 112 ALA 113 ILE 114 LYS 115 ALA 116 ALA 117 ILE 118 ALA 119 ASP 120 TYR 121 LYS 122 SER 123 LYS 124 ARG 125 GLU 126 ALA 127 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15967 IscU(D39A) 100.00 128 99.21 99.21 3.63e-85 BMRB 16245 IscU 100.00 130 100.00 100.00 4.41e-86 BMRB 16603 IscU 100.00 128 99.21 99.21 3.63e-85 BMRB 17282 IscU 100.00 128 100.00 100.00 3.04e-86 BMRB 17836 IscU 100.00 128 100.00 100.00 3.04e-86 BMRB 17837 IscU 100.00 128 100.00 100.00 3.04e-86 BMRB 17844 IscU 100.00 128 100.00 100.00 3.04e-86 BMRB 18359 IscU(D39V) 100.00 128 99.21 99.21 7.62e-85 BMRB 18360 IscU(E111A) 100.00 128 99.21 99.21 2.98e-85 BMRB 18361 IscU(N90A) 100.00 128 99.21 99.21 4.98e-85 BMRB 18362 IscU(S107A) 100.00 128 99.21 100.00 9.27e-86 BMRB 18381 IscU 100.00 128 100.00 100.00 3.04e-86 BMRB 18750 IscU 100.00 128 100.00 100.00 3.04e-86 BMRB 18754 IscU 100.00 128 100.00 100.00 3.04e-86 BMRB 7432 IscU(D39A) 100.00 128 99.21 99.21 3.63e-85 PDB 2KQK "Solution Structure Of Apo-Iscu(D39a)" 100.00 128 99.21 99.21 3.63e-85 PDB 2L4X "Solution Structure Of Apo-Iscu(Wt)" 100.00 128 100.00 100.00 3.04e-86 PDB 3LVL "Crystal Structure Of E.Coli Iscs-Iscu Complex" 100.00 129 100.00 100.00 3.87e-86 DBJ BAA16423 "scaffold protein [Escherichia coli str. K-12 substr. W3110]" 100.00 128 100.00 100.00 3.04e-86 DBJ BAB36818 "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 100.00 100.00 3.04e-86 DBJ BAG78339 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 128 100.00 100.00 3.04e-86 DBJ BAH64655 "hypothetical protein KP1_4113 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 128 97.64 100.00 3.15e-84 DBJ BAI26774 "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" 100.00 128 100.00 100.00 3.04e-86 EMBL CAD02745 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 98.43 100.00 5.20e-85 EMBL CAP76981 "NifU-like protein [Escherichia coli LF82]" 100.00 128 99.21 99.21 1.86e-85 EMBL CAQ32902 "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" 100.00 128 100.00 100.00 3.04e-86 EMBL CAQ88187 "scaffold protein [Escherichia fergusonii ATCC 35469]" 100.00 128 100.00 100.00 3.04e-86 EMBL CAQ99420 "scaffold protein [Escherichia coli IAI1]" 100.00 128 100.00 100.00 3.04e-86 GB AAC75582 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 100.00 100.00 3.04e-86 GB AAG57643 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 128 100.00 100.00 3.04e-86 GB AAL21436 "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 98.43 100.00 5.20e-85 GB AAN44075 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 128 100.00 100.00 3.04e-86 GB AAN81505 "NifU-like protein [Escherichia coli CFT073]" 100.00 128 100.00 100.00 3.04e-86 PIR AE0824 "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 128 98.43 100.00 5.20e-85 REF NP_289086 "scaffold protein [Escherichia coli O157:H7 str. EDL933]" 100.00 128 100.00 100.00 3.04e-86 REF NP_311422 "scaffold protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 100.00 100.00 3.04e-86 REF NP_417024 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 100.00 100.00 3.04e-86 REF NP_457073 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 98.43 100.00 5.20e-85 REF NP_461477 "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 98.43 100.00 5.20e-85 SP P0ACD4 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Escherichia coli " 100.00 128 100.00 100.00 3.04e-86 SP P0ACD5 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Escherichia coli " 100.00 128 100.00 100.00 3.04e-86 SP P0ACD6 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Escherichia coli " 100.00 128 100.00 100.00 3.04e-86 SP P0ACD7 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Shigella flexneri" 100.00 128 100.00 100.00 3.04e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IscU 'E. coli' 562 Bacteria . Escherichia coli $HscB 'E. coli' 562 Bacteria . Escherichia coli 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 $IscU 'recombinant technology' . Escherichia coli BL21 pTrcIscU $HscB 'recombinant technology' . Escherichia coli DH5alpha pTrcHsc20 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'used for resonance assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HscB 1 mM '[U-13C; U-15N]' TRIS 18 mM 'natural abundance' DTT 10 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' H20 93 % 'natural abundance' D2O 7 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'isotropic sample used for residual dipolar coupling data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HscB 1 mM '[U-13C; U-15N]' TRIS 18 mM 'natural abundance' DTT 10 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.08 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H20 93 % 'natural abundance' D2O 7 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'aligned sample used for residual dipolar coupling data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HscB 1 mM '[U-13C; U-15N]' TRIS 16 mM 'natural abundance' 'Pf1 phage' 11 mg/mL 'natural abundance' H20 93 % 'natural abundance' D2O 7 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'used for T1, T2 and heteronuclear NOE data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HscB 0.9 mM [U-15N] TRIS 22 mM 'natural abundance' DTT 9 mM 'natural abundance' H20 93 % 'natural abundance' D2O 7 % . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'IscU-bound HscB' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HscB 0.4 mM [U-15N] TRIS 19 mM 'natural abundance' DTT 10 mM 'natural abundance' DSS 1 mM 'natural abundance' IscU 0.9 mM 'natural abundance' H20 93 % 'natural abundance' D2O 7 % . 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 'data analysis' 'peak picking' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-INOVA _Field_strength 900 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX-Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_TROSY-HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_3D_HN-coupled_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN-coupled HNCO' _Sample_label $sample_2 save_ save_3D_HN-coupled_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN-coupled HNCO' _Sample_label $sample_3 save_ save_3D_HA-coupled_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA-coupled HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HA-coupled_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA-coupled HN(CO)CA' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'conditions were the same for all data collection' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.4 0.1 pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '1H, 13C and 15N referencing was performed using the referencing feature included in NMRPipe' 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 _Reference_correction_type DSS C 13 'methyl carbons' ppm 0 na indirect . . . 0.251449530 . water H 1 protons ppm 4.773 internal direct . . . 1.0 temperature DSS N 15 nitrogen ppm 0 na 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 $NMRPipe $SPARKY $VNMR stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCACB' '3D CBCA(CO)NH' '3D TROSY-HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '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 HscB _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 2 2 ASP HA H 4.618 . 1 2 2 2 ASP HB2 H 3.281 . 2 3 2 2 ASP HB3 H 2.666 . 2 4 2 2 ASP C C 176.207 . 1 5 2 2 ASP CA C 53.749 . 1 6 2 2 ASP CB C 43.276 . 1 7 3 3 TYR H H 8.625 . 1 8 3 3 TYR HA H 4.373 . 1 9 3 3 TYR HB2 H 2.786 . 2 10 3 3 TYR HB3 H 2.367 . 2 11 3 3 TYR C C 177.621 . 1 12 3 3 TYR CA C 56.955 . 1 13 3 3 TYR CB C 37.493 . 1 14 3 3 TYR N N 116.701 . 1 15 4 4 PHE H H 8.402 . 1 16 4 4 PHE HA H 4.195 . 1 17 4 4 PHE HB2 H 3.230 . 2 18 4 4 PHE HB3 H 3.230 . 2 19 4 4 PHE C C 178.912 . 1 20 4 4 PHE CA C 62.794 . 1 21 4 4 PHE CB C 36.811 . 1 22 4 4 PHE N N 115.693 . 1 23 5 5 THR H H 9.091 . 1 24 5 5 THR HA H 3.962 . 1 25 5 5 THR C C 178.366 . 1 26 5 5 THR CA C 66.977 . 1 27 5 5 THR CB C 67.813 . 1 28 5 5 THR N N 120.326 . 1 29 6 6 LEU H H 8.255 . 1 30 6 6 LEU HA H 4.063 . 1 31 6 6 LEU HB2 H 1.765 . 2 32 6 6 LEU HB3 H 1.525 . 2 33 6 6 LEU C C 177.235 . 1 34 6 6 LEU CA C 58.465 . 1 35 6 6 LEU CB C 42.395 . 1 36 6 6 LEU N N 124.007 . 1 37 7 7 PHE H H 7.249 . 1 38 7 7 PHE HA H 4.490 . 1 39 7 7 PHE HB2 H 3.422 . 2 40 7 7 PHE HB3 H 2.910 . 2 41 7 7 PHE C C 175.068 . 1 42 7 7 PHE CA C 58.505 . 1 43 7 7 PHE CB C 40.428 . 1 44 7 7 PHE N N 114.375 . 1 45 8 8 GLY H H 8.316 . 1 46 8 8 GLY HA2 H 4.007 . 2 47 8 8 GLY HA3 H 4.013 . 2 48 8 8 GLY C C 174.574 . 1 49 8 8 GLY CA C 46.653 . 1 50 8 8 GLY N N 110.097 . 1 51 9 9 LEU H H 8.356 . 1 52 9 9 LEU CA C 51.896 . 1 53 9 9 LEU CB C 43.930 . 1 54 9 9 LEU N N 121.143 . 1 55 10 10 PRO HA H 4.448 . 1 56 10 10 PRO HB2 H 2.270 . 2 57 10 10 PRO HB3 H 1.661 . 2 58 10 10 PRO C C 175.827 . 5 59 10 10 PRO CA C 61.694 . 1 60 10 10 PRO CB C 32.205 . 1 61 11 11 ALA H H 8.259 . 1 62 11 11 ALA HA H 2.772 . 1 63 11 11 ALA HB H 0.907 . 2 64 11 11 ALA C C 174.689 . 1 65 11 11 ALA CA C 50.469 . 1 66 11 11 ALA CB C 15.942 . 1 67 11 11 ALA N N 124.521 . 1 68 12 12 ARG H H 6.909 . 1 69 12 12 ARG HA H 4.441 . 1 70 12 12 ARG HB2 H 1.978 . 2 71 12 12 ARG HB3 H 1.693 . 2 72 12 12 ARG C C 174.118 . 1 73 12 12 ARG CA C 53.772 . 1 74 12 12 ARG CB C 33.115 . 1 75 12 12 ARG N N 123.093 . 1 76 13 13 TYR H H 9.404 . 1 77 13 13 TYR HA H 3.880 . 1 78 13 13 TYR HB2 H 2.966 . 2 79 13 13 TYR HB3 H 2.966 . 2 80 13 13 TYR C C 176.185 . 1 81 13 13 TYR CA C 63.126 . 1 82 13 13 TYR CB C 39.800 . 1 83 13 13 TYR N N 120.923 . 1 84 14 14 GLN H H 8.719 . 1 85 14 14 GLN HA H 4.162 . 1 86 14 14 GLN HB2 H 2.032 . 2 87 14 14 GLN HB3 H 2.032 . 2 88 14 14 GLN C C 174.771 . 1 89 14 14 GLN CA C 57.236 . 1 90 14 14 GLN CB C 27.974 . 1 91 14 14 GLN N N 117.923 . 1 92 15 15 LEU H H 7.618 . 1 93 15 15 LEU CA C 53.955 . 1 94 15 15 LEU CB C 44.322 . 1 95 15 15 LEU N N 123.403 . 1 96 17 17 THR HA H 3.832 . 1 97 17 17 THR HB H 4.288 . 1 98 17 17 THR C C 178.469 . 5 99 17 17 THR CA C 65.650 . 1 100 17 17 THR CB C 68.477 . 1 101 18 18 GLN H H 8.413 . 1 102 18 18 GLN HA H 4.305 . 1 103 18 18 GLN HB2 H 2.269 . 2 104 18 18 GLN HB3 H 2.269 . 2 105 18 18 GLN C C 178.501 . 1 106 18 18 GLN CA C 59.080 . 1 107 18 18 GLN CB C 27.995 . 1 108 18 18 GLN N N 124.742 . 1 109 19 19 ALA H H 7.840 . 1 110 19 19 ALA HA H 4.159 . 1 111 19 19 ALA HB H 1.524 . 2 112 19 19 ALA C C 180.977 . 1 113 19 19 ALA CA C 54.875 . 1 114 19 19 ALA CB C 17.983 . 1 115 19 19 ALA N N 123.908 . 1 116 20 20 LEU H H 8.092 . 1 117 20 20 LEU HA H 4.078 . 1 118 20 20 LEU HB2 H 2.019 . 2 119 20 20 LEU HB3 H 1.558 . 2 120 20 20 LEU C C 177.728 . 1 121 20 20 LEU CA C 58.280 . 1 122 20 20 LEU CB C 42.250 . 1 123 20 20 LEU N N 118.590 . 1 124 21 21 SER H H 7.915 . 1 125 21 21 SER HA H 4.035 . 1 126 21 21 SER HB2 H 4.196 . 2 127 21 21 SER HB3 H 4.206 . 2 128 21 21 SER C C 176.660 . 1 129 21 21 SER CA C 62.264 . 1 130 21 21 SER CB C 62.755 . 1 131 21 21 SER N N 113.785 . 1 132 22 22 LEU H H 7.723 . 1 133 22 22 LEU HA H 4.103 . 1 134 22 22 LEU HB2 H 1.778 . 2 135 22 22 LEU HB3 H 1.778 . 2 136 22 22 LEU C C 179.668 . 1 137 22 22 LEU CA C 58.064 . 1 138 22 22 LEU CB C 41.620 . 1 139 22 22 LEU N N 121.709 . 1 140 23 23 ARG H H 8.004 . 1 141 23 23 ARG HA H 4.262 . 1 142 23 23 ARG HB2 H 2.179 . 2 143 23 23 ARG HB3 H 2.179 . 2 144 23 23 ARG C C 178.663 . 1 145 23 23 ARG CA C 58.165 . 1 146 23 23 ARG CB C 29.614 . 1 147 23 23 ARG N N 119.837 . 1 148 24 24 PHE H H 8.691 . 1 149 24 24 PHE HA H 4.218 . 1 150 24 24 PHE HB2 H 2.850 . 2 151 24 24 PHE HB3 H 2.653 . 2 152 24 24 PHE C C 176.321 . 1 153 24 24 PHE CA C 60.635 . 1 154 24 24 PHE CB C 38.691 . 1 155 24 24 PHE N N 119.826 . 1 156 25 25 GLN H H 7.877 . 1 157 25 25 GLN HA H 3.507 . 1 158 25 25 GLN HB2 H 2.056 . 2 159 25 25 GLN HB3 H 2.056 . 2 160 25 25 GLN C C 178.722 . 1 161 25 25 GLN CA C 58.974 . 1 162 25 25 GLN CB C 28.494 . 1 163 25 25 GLN N N 117.359 . 1 164 26 26 ASP H H 7.721 . 1 165 26 26 ASP HA H 4.367 . 1 166 26 26 ASP HB2 H 2.822 . 2 167 26 26 ASP HB3 H 2.725 . 2 168 26 26 ASP C C 178.966 . 1 169 26 26 ASP CA C 57.456 . 1 170 26 26 ASP CB C 41.158 . 1 171 26 26 ASP N N 119.404 . 1 172 27 27 LEU H H 8.292 . 1 173 27 27 LEU HA H 4.054 . 1 174 27 27 LEU HB2 H 1.887 . 2 175 27 27 LEU HB3 H 1.404 . 2 176 27 27 LEU C C 179.110 . 1 177 27 27 LEU CA C 58.043 . 1 178 27 27 LEU CB C 42.561 . 1 179 27 27 LEU N N 121.178 . 1 180 28 28 GLN H H 8.374 . 1 181 28 28 GLN HA H 3.985 . 1 182 28 28 GLN HB2 H 1.653 . 2 183 28 28 GLN HB3 H 1.653 . 2 184 28 28 GLN C C 179.071 . 1 185 28 28 GLN CA C 58.798 . 1 186 28 28 GLN CB C 28.795 . 1 187 28 28 GLN N N 117.115 . 1 188 29 29 ARG H H 7.395 . 1 189 29 29 ARG HA H 3.998 . 1 190 29 29 ARG HB2 H 1.882 . 2 191 29 29 ARG HB3 H 1.882 . 2 192 29 29 ARG C C 178.559 . 1 193 29 29 ARG CA C 58.916 . 1 194 29 29 ARG CB C 30.213 . 1 195 29 29 ARG N N 117.287 . 1 196 30 30 GLN H H 7.694 . 1 197 30 30 GLN HA H 3.861 . 1 198 30 30 GLN HB2 H 1.939 . 2 199 30 30 GLN HB3 H 1.776 . 2 200 30 30 GLN C C 176.447 . 1 201 30 30 GLN CA C 58.152 . 1 202 30 30 GLN CB C 28.743 . 1 203 30 30 GLN N N 118.110 . 1 204 31 31 TYR H H 7.380 . 1 205 31 31 TYR HA H 4.744 . 1 206 31 31 TYR HB2 H 3.401 . 2 207 31 31 TYR HB3 H 2.459 . 2 208 31 31 TYR C C 173.391 . 1 209 31 31 TYR CA C 57.723 . 1 210 31 31 TYR CB C 38.007 . 1 211 31 31 TYR N N 114.440 . 1 212 32 32 HIS H H 7.027 . 1 213 32 32 HIS CA C 56.340 . 1 214 32 32 HIS CB C 31.992 . 1 215 32 32 HIS N N 122.282 . 1 216 33 33 PRO HA H 4.248 . 1 217 33 33 PRO HB2 H 2.288 . 2 218 33 33 PRO HB3 H 1.950 . 2 219 33 33 PRO C C 179.188 . 1 220 33 33 PRO CA C 65.441 . 1 221 33 33 PRO CB C 32.074 . 1 222 34 34 ASP H H 10.430 . 1 223 34 34 ASP HA H 4.465 . 1 224 34 34 ASP HB2 H 2.702 . 2 225 34 34 ASP HB3 H 2.702 . 2 226 34 34 ASP C C 178.925 . 1 227 34 34 ASP CA C 56.962 . 1 228 34 34 ASP CB C 39.938 . 1 229 34 34 ASP N N 121.475 . 1 230 35 35 LYS H H 8.169 . 1 231 35 35 LYS HA H 4.004 . 1 232 35 35 LYS HB2 H 1.712 . 2 233 35 35 LYS HB3 H 1.441 . 2 234 35 35 LYS C C 177.091 . 1 235 35 35 LYS CA C 57.239 . 1 236 35 35 LYS CB C 31.921 . 1 237 35 35 LYS N N 118.577 . 1 238 36 36 PHE H H 7.612 . 1 239 36 36 PHE HA H 4.635 . 1 240 36 36 PHE HB2 H 3.303 . 2 241 36 36 PHE HB3 H 2.758 . 2 242 36 36 PHE C C 176.040 . 1 243 36 36 PHE CA C 57.446 . 1 244 36 36 PHE CB C 39.620 . 1 245 36 36 PHE N N 116.828 . 1 246 37 37 ALA H H 7.381 . 1 247 37 37 ALA HB H 1.485 . 2 248 37 37 ALA CA C 54.671 . 1 249 37 37 ALA CB C 19.097 . 1 250 37 37 ALA N N 123.930 . 1 251 38 38 SER HA H 4.581 . 1 252 38 38 SER HB2 H 3.894 . 2 253 38 38 SER HB3 H 3.894 . 2 254 38 38 SER C C 174.898 . 1 255 38 38 SER CA C 58.048 . 1 256 38 38 SER CB C 63.738 . 1 257 39 39 GLY H H 7.994 . 1 258 39 39 GLY HA2 H 4.367 . 2 259 39 39 GLY HA3 H 3.876 . 2 260 39 39 GLY C C 173.689 . 1 261 39 39 GLY CA C 44.572 . 1 262 39 39 GLY N N 110.383 . 1 263 40 40 SER H H 8.656 . 1 264 40 40 SER CA C 57.584 . 1 265 40 40 SER CB C 65.070 . 1 266 40 40 SER N N 115.760 . 1 267 42 42 ALA HA H 4.101 . 1 268 42 42 ALA HB H 1.424 . 2 269 42 42 ALA C C 180.870 . 1 270 42 42 ALA CA C 55.234 . 1 271 42 42 ALA CB C 18.285 . 1 272 43 43 GLU H H 7.828 . 1 273 43 43 GLU HA H 3.991 . 1 274 43 43 GLU C C 179.297 . 5 275 43 43 GLU CA C 59.078 . 1 276 43 43 GLU CB C 29.894 . 1 277 43 43 GLU N N 119.384 . 1 278 44 44 GLN H H 8.213 . 1 279 44 44 GLN HA H 3.865 . 1 280 44 44 GLN HB2 H 2.123 . 2 281 44 44 GLN HB3 H 2.123 . 2 282 44 44 GLN C C 178.627 . 1 283 44 44 GLN CA C 59.429 . 1 284 44 44 GLN CB C 28.331 . 1 285 44 44 GLN N N 119.946 . 1 286 45 45 LEU H H 8.283 . 1 287 45 45 LEU HA H 4.074 . 1 288 45 45 LEU HB2 H 1.740 . 2 289 45 45 LEU HB3 H 1.600 . 2 290 45 45 LEU C C 179.413 . 1 291 45 45 LEU CB C 41.598 . 1 292 45 45 LEU N N 119.983 . 1 293 46 46 ALA H H 7.819 . 1 294 46 46 ALA HA H 4.125 . 1 295 46 46 ALA HB H 1.426 . 2 296 46 46 ALA C C 180.118 . 1 297 46 46 ALA CA C 54.822 . 1 298 46 46 ALA CB C 17.811 . 1 299 46 46 ALA N N 121.505 . 1 300 47 47 ALA H H 7.533 . 1 301 47 47 ALA HA H 3.999 . 1 302 47 47 ALA HB H 1.111 . 2 303 47 47 ALA C C 180.065 . 1 304 47 47 ALA CA C 55.300 . 1 305 47 47 ALA CB C 17.841 . 1 306 47 47 ALA N N 121.344 . 1 307 48 48 VAL H H 7.817 . 1 308 48 48 VAL HA H 3.660 . 1 309 48 48 VAL HB H 2.237 . 1 310 48 48 VAL C C 179.184 . 1 311 48 48 VAL CA C 66.401 . 1 312 48 48 VAL CB C 31.839 . 1 313 48 48 VAL N N 120.222 . 1 314 49 49 GLN H H 7.992 . 1 315 49 49 GLN HA H 4.092 . 1 316 49 49 GLN HB2 H 2.119 . 2 317 49 49 GLN HB3 H 2.119 . 2 318 49 49 GLN C C 179.008 . 1 319 49 49 GLN CA C 58.715 . 1 320 49 49 GLN CB C 28.187 . 1 321 49 49 GLN N N 120.083 . 1 322 50 50 GLN H H 8.347 . 1 323 50 50 GLN HA H 4.046 . 1 324 50 50 GLN HB2 H 1.646 . 2 325 50 50 GLN HB3 H 1.646 . 2 326 50 50 GLN C C 178.542 . 1 327 50 50 GLN CA C 58.472 . 1 328 50 50 GLN CB C 28.005 . 1 329 50 50 GLN N N 120.481 . 1 330 51 51 SER H H 8.339 . 1 331 51 51 SER HA H 3.991 . 1 332 51 51 SER HB2 H 3.880 . 2 333 51 51 SER HB3 H 3.880 . 2 334 51 51 SER C C 176.757 . 1 335 51 51 SER CA C 62.555 . 1 336 51 51 SER CB C 62.555 . 1 337 51 51 SER N N 114.820 . 1 338 52 52 ALA H H 7.980 . 1 339 52 52 ALA HA H 4.269 . 1 340 52 52 ALA HB H 1.548 . 2 341 52 52 ALA C C 180.706 . 1 342 52 52 ALA CA C 55.368 . 1 343 52 52 ALA CB C 17.714 . 1 344 52 52 ALA N N 124.436 . 1 345 53 53 THR H H 8.061 . 1 346 53 53 THR HA H 3.926 . 1 347 53 53 THR C C 175.757 . 1 348 53 53 THR CA C 66.996 . 1 349 53 53 THR CB C 68.776 . 1 350 53 53 THR N N 117.990 . 1 351 54 54 ILE H H 8.285 . 1 352 54 54 ILE HA H 3.582 . 1 353 54 54 ILE HB H 1.974 . 1 354 54 54 ILE C C 177.517 . 1 355 54 54 ILE CA C 65.642 . 1 356 54 54 ILE CB C 37.957 . 1 357 54 54 ILE N N 120.927 . 1 358 55 55 ASN H H 7.995 . 1 359 55 55 ASN HA H 4.686 . 1 360 55 55 ASN HB2 H 2.990 . 2 361 55 55 ASN HB3 H 2.900 . 2 362 55 55 ASN C C 177.191 . 1 363 55 55 ASN CA C 57.545 . 1 364 55 55 ASN CB C 39.219 . 1 365 55 55 ASN N N 118.211 . 1 366 56 56 GLN H H 8.069 . 1 367 56 56 GLN HA H 3.908 . 1 368 56 56 GLN HB2 H 2.091 . 2 369 56 56 GLN HB3 H 2.091 . 2 370 56 56 GLN C C 178.469 . 5 371 56 56 GLN CA C 58.878 . 1 372 56 56 GLN CB C 28.218 . 1 373 56 56 GLN N N 120.114 . 1 374 57 57 ALA H H 8.443 . 1 375 57 57 ALA HA H 2.518 . 1 376 57 57 ALA HB H 0.967 . 2 377 57 57 ALA C C 178.409 . 1 378 57 57 ALA CA C 54.823 . 1 379 57 57 ALA CB C 19.771 . 1 380 57 57 ALA N N 124.711 . 1 381 58 58 TRP H H 8.234 . 1 382 58 58 TRP HA H 3.891 . 1 383 58 58 TRP HB2 H 3.021 . 2 384 58 58 TRP HB3 H 3.021 . 2 385 58 58 TRP C C 176.465 . 1 386 58 58 TRP CA C 60.089 . 1 387 58 58 TRP CB C 29.979 . 1 388 58 58 TRP N N 119.216 . 1 389 59 59 GLN H H 7.896 . 1 390 59 59 GLN HA H 3.204 . 1 391 59 59 GLN HB2 H 1.931 . 2 392 59 59 GLN HB3 H 1.931 . 2 393 59 59 GLN C C 178.047 . 1 394 59 59 GLN CA C 58.594 . 1 395 59 59 GLN CB C 28.091 . 1 396 59 59 GLN N N 115.023 . 1 397 60 60 THR H H 7.514 . 1 398 60 60 THR HA H 3.806 . 1 399 60 60 THR HB H 4.147 . 1 400 60 60 THR C C 173.930 . 1 401 60 60 THR CA C 66.563 . 1 402 60 60 THR CB C 68.445 . 1 403 60 60 THR N N 113.614 . 1 404 61 61 LEU H H 7.826 . 1 405 61 61 LEU HA H 3.678 . 1 406 61 61 LEU HB2 H 1.411 . 2 407 61 61 LEU HB3 H 1.411 . 2 408 61 61 LEU C C 178.871 . 1 409 61 61 LEU CA C 56.724 . 1 410 61 61 LEU CB C 41.718 . 1 411 61 61 LEU N N 114.217 . 1 412 62 62 ARG H H 8.007 . 1 413 62 62 ARG HA H 3.549 . 1 414 62 62 ARG HB2 H 1.089 . 2 415 62 62 ARG HB3 H 1.089 . 2 416 62 62 ARG C C 175.208 . 1 417 62 62 ARG CA C 57.454 . 1 418 62 62 ARG CB C 28.669 . 1 419 62 62 ARG N N 116.129 . 1 420 63 63 HIS H H 6.910 . 1 421 63 63 HIS CA C 54.452 . 1 422 63 63 HIS N N 123.142 . 1 423 68 68 ALA HA H 4.207 . 1 424 68 68 ALA HB H 1.693 . 2 425 68 68 ALA C C 179.006 . 1 426 68 68 ALA CA C 55.865 . 1 427 68 68 ALA CB C 20.171 . 1 428 69 69 GLU H H 8.327 . 1 429 69 69 GLU HA H 3.842 . 1 430 69 69 GLU HB2 H 2.075 . 2 431 69 69 GLU HB3 H 2.292 . 2 432 69 69 GLU C C 179.187 . 1 433 69 69 GLU CA C 60.113 . 1 434 69 69 GLU CB C 29.581 . 1 435 69 69 GLU N N 116.623 . 1 436 70 70 TYR H H 8.932 . 1 437 70 70 TYR HA H 4.263 . 1 438 70 70 TYR C C 178.578 . 1 439 70 70 TYR CA C 62.028 . 1 440 70 70 TYR CB C 39.075 . 1 441 70 70 TYR N N 121.607 . 1 442 71 71 LEU H H 8.644 . 1 443 71 71 LEU HA H 3.980 . 1 444 71 71 LEU HB2 H 2.139 . 2 445 71 71 LEU HB3 H 1.945 . 2 446 71 71 LEU C C 178.693 . 1 447 71 71 LEU CA C 58.851 . 1 448 71 71 LEU CB C 42.712 . 1 449 71 71 LEU N N 122.067 . 1 450 72 72 LEU H H 8.244 . 1 451 72 72 LEU C C 177.516 . 1 452 72 72 LEU CA C 58.345 . 5 453 72 72 LEU CB C 40.995 . 1 454 72 72 LEU N N 117.163 . 1 455 73 73 SER H H 8.163 . 1 456 73 73 SER HA H 4.404 . 1 457 73 73 SER HB2 H 4.050 . 2 458 73 73 SER HB3 H 4.050 . 2 459 73 73 SER C C 177.537 . 1 460 73 73 SER CA C 61.500 . 1 461 73 73 SER CB C 62.399 . 1 462 73 73 SER N N 119.636 . 1 463 74 74 LEU H H 7.415 . 1 464 74 74 LEU HA H 3.927 . 1 465 74 74 LEU HB2 H 1.563 . 2 466 74 74 LEU HB3 H 1.117 . 2 467 74 74 LEU C C 177.732 . 1 468 74 74 LEU CA C 56.394 . 1 469 74 74 LEU CB C 40.680 . 1 470 74 74 LEU N N 123.122 . 1 471 75 75 HIS H H 7.246 . 1 472 75 75 HIS HA H 4.353 . 1 473 75 75 HIS HB2 H 2.860 . 2 474 75 75 HIS HB3 H 1.948 . 2 475 75 75 HIS C C 174.214 . 1 476 75 75 HIS CA C 55.592 . 1 477 75 75 HIS CB C 28.916 . 1 478 75 75 HIS N N 115.524 . 1 479 76 76 GLY H H 7.404 . 1 480 76 76 GLY HA2 H 3.990 . 2 481 76 76 GLY HA3 H 3.594 . 2 482 76 76 GLY C C 174.005 . 1 483 76 76 GLY CA C 45.760 . 1 484 76 76 GLY N N 127.287 . 1 485 77 77 PHE H H 7.685 . 1 486 77 77 PHE HA H 4.333 . 1 487 77 77 PHE HB2 H 2.620 . 2 488 77 77 PHE HB3 H 2.620 . 2 489 77 77 PHE CA C 57.814 . 1 490 77 77 PHE CB C 40.151 . 1 491 77 77 PHE N N 120.077 . 1 492 78 78 ASP H H 8.452 . 1 493 78 78 ASP HA H 4.641 . 1 494 78 78 ASP HB2 H 2.643 . 2 495 78 78 ASP HB3 H 2.643 . 2 496 78 78 ASP C C 176.485 . 1 497 78 78 ASP CA C 52.828 . 1 498 78 78 ASP CB C 40.953 . 1 499 78 78 ASP N N 122.842 . 1 500 79 79 LEU H H 8.407 . 1 501 79 79 LEU HA H 4.164 . 1 502 79 79 LEU C C 177.640 . 1 503 79 79 LEU CA C 56.109 . 1 504 79 79 LEU CB C 41.060 . 1 505 79 79 LEU N N 125.327 . 1 506 80 80 ALA H H 8.226 . 1 507 80 80 ALA HA H 4.292 . 1 508 80 80 ALA HB H 1.432 . 2 509 80 80 ALA C C 178.596 . 1 510 80 80 ALA CA C 53.391 . 1 511 80 80 ALA CB C 18.936 . 1 512 80 80 ALA N N 121.669 . 1 513 81 81 SER H H 7.626 . 1 514 81 81 SER HA H 4.393 . 1 515 81 81 SER HB2 H 3.870 . 2 516 81 81 SER HB3 H 3.870 . 2 517 81 81 SER CA C 58.538 . 1 518 81 81 SER CB C 63.860 . 1 519 81 81 SER N N 112.937 . 1 520 82 82 GLU H H 8.175 . 1 521 82 82 GLU HA H 4.273 . 1 522 82 82 GLU C C 179.297 . 5 523 82 82 GLU CA C 56.867 . 1 524 82 82 GLU CB C 30.031 . 1 525 82 82 GLU N N 122.453 . 1 526 83 83 GLN H H 8.225 . 1 527 83 83 GLN C C 177.464 . 1 528 83 83 GLN CA C 56.694 . 1 529 83 83 GLN CB C 31.155 . 1 530 83 83 GLN N N 119.931 . 1 531 84 84 HIS H H 7.854 . 1 532 84 84 HIS HA H 4.686 . 1 533 84 84 HIS HB2 H 3.063 . 2 534 84 84 HIS HB3 H 3.063 . 2 535 84 84 HIS C C 177.314 . 1 536 84 84 HIS CA C 56.424 . 1 537 84 84 HIS CB C 30.877 . 1 538 84 84 HIS N N 115.956 . 1 539 85 85 THR H H 7.572 . 1 540 85 85 THR HA H 4.342 . 1 541 85 85 THR HB H 4.132 . 1 542 85 85 THR C C 174.274 . 1 543 85 85 THR CA C 61.926 . 1 544 85 85 THR CB C 70.053 . 1 545 85 85 THR N N 115.529 . 1 546 86 86 VAL H H 8.169 . 1 547 86 86 VAL CA C 62.705 . 1 548 86 86 VAL CB C 32.609 . 1 549 86 86 VAL N N 122.902 . 1 550 89 89 THR HA H 3.843 . 1 551 89 89 THR HB H 4.198 . 1 552 89 89 THR C C 175.827 . 5 553 89 89 THR CA C 65.722 . 1 554 89 89 THR CB C 68.944 . 1 555 90 90 ALA H H 8.233 . 1 556 90 90 ALA HA H 4.141 . 1 557 90 90 ALA HB H 1.474 . 2 558 90 90 ALA C C 180.338 . 1 559 90 90 ALA CA C 55.217 . 1 560 90 90 ALA CB C 18.022 . 1 561 90 90 ALA N N 124.334 . 1 562 91 91 PHE H H 7.835 . 1 563 91 91 PHE HA H 4.438 . 1 564 91 91 PHE HB2 H 3.187 . 2 565 91 91 PHE HB3 H 2.928 . 2 566 91 91 PHE C C 177.135 . 1 567 91 91 PHE CA C 59.695 . 1 568 91 91 PHE CB C 39.149 . 1 569 91 91 PHE N N 119.633 . 1 570 92 92 LEU H H 7.872 . 1 571 92 92 LEU HA H 3.783 . 1 572 92 92 LEU HB2 H 1.777 . 2 573 92 92 LEU HB3 H 1.501 . 2 574 92 92 LEU C C 179.204 . 1 575 92 92 LEU CA C 57.935 . 1 576 92 92 LEU CB C 41.663 . 1 577 92 92 LEU N N 119.610 . 1 578 93 93 MET H H 7.944 . 1 579 93 93 MET HA H 4.174 . 1 580 93 93 MET HB2 H 2.166 . 2 581 93 93 MET HB3 H 2.166 . 2 582 93 93 MET C C 178.318 . 1 583 93 93 MET CA C 58.333 . 1 584 93 93 MET CB C 32.143 . 1 585 93 93 MET N N 117.114 . 1 586 94 94 GLU H H 7.727 . 1 587 94 94 GLU HA H 4.059 . 1 588 94 94 GLU HB2 H 2.057 . 2 589 94 94 GLU HB3 H 2.057 . 2 590 94 94 GLU C C 178.364 . 1 591 94 94 GLU CB C 29.990 . 1 592 94 94 GLU N N 121.094 . 1 593 95 95 GLN H H 7.920 . 1 594 95 95 GLN HA H 3.668 . 1 595 95 95 GLN HB2 H 1.690 . 2 596 95 95 GLN HB3 H 1.690 . 2 597 95 95 GLN C C 178.382 . 1 598 95 95 GLN CA C 58.790 . 1 599 95 95 GLN CB C 28.761 . 1 600 95 95 GLN N N 116.501 . 1 601 96 96 LEU H H 7.645 . 1 602 96 96 LEU HA H 4.068 . 1 603 96 96 LEU HB2 H 1.749 . 2 604 96 96 LEU HB3 H 1.749 . 2 605 96 96 LEU C C 179.111 . 1 606 96 96 LEU CA C 58.253 . 1 607 96 96 LEU CB C 41.722 . 1 608 96 96 LEU N N 119.545 . 1 609 97 97 GLU H H 8.151 . 1 610 97 97 GLU HA H 4.066 . 1 611 97 97 GLU C C 180.419 . 1 612 97 97 GLU CA C 59.713 . 1 613 97 97 GLU CB C 29.727 . 1 614 97 97 GLU N N 119.419 . 1 615 98 98 LEU H H 8.397 . 1 616 98 98 LEU HA H 4.452 . 1 617 98 98 LEU HB2 H 2.111 . 2 618 98 98 LEU HB3 H 1.650 . 2 619 98 98 LEU C C 178.887 . 1 620 98 98 LEU CA C 58.150 . 1 621 98 98 LEU CB C 42.870 . 1 622 98 98 LEU N N 120.235 . 1 623 99 99 ARG H H 8.095 . 1 624 99 99 ARG HA H 4.040 . 1 625 99 99 ARG HB2 H 2.067 . 2 626 99 99 ARG HB3 H 2.067 . 2 627 99 99 ARG C C 178.799 . 1 628 99 99 ARG CA C 59.301 . 1 629 99 99 ARG CB C 30.348 . 1 630 99 99 ARG N N 118.477 . 1 631 100 100 GLU H H 8.361 . 1 632 100 100 GLU HA H 4.089 . 1 633 100 100 GLU HB2 H 2.123 . 2 634 100 100 GLU HB3 H 2.123 . 2 635 100 100 GLU C C 179.101 . 1 636 100 100 GLU CA C 59.582 . 1 637 100 100 GLU CB C 29.319 . 1 638 100 100 GLU N N 119.632 . 1 639 101 101 GLU H H 7.985 . 1 640 101 101 GLU HA H 4.021 . 1 641 101 101 GLU HB2 H 2.220 . 2 642 101 101 GLU HB3 H 2.220 . 2 643 101 101 GLU C C 178.058 . 1 644 101 101 GLU CA C 59.535 . 1 645 101 101 GLU CB C 29.124 . 1 646 101 101 GLU N N 121.488 . 1 647 102 102 LEU H H 7.884 . 1 648 102 102 LEU HA H 3.472 . 1 649 102 102 LEU HB2 H 1.460 . 2 650 102 102 LEU HB3 H 1.475 . 2 651 102 102 LEU C C 178.139 . 1 652 102 102 LEU CA C 57.745 . 1 653 102 102 LEU CB C 40.207 . 1 654 102 102 LEU N N 119.964 . 1 655 103 103 ASP H H 7.959 . 1 656 103 103 ASP HA H 4.366 . 1 657 103 103 ASP HB2 H 2.853 . 2 658 103 103 ASP HB3 H 2.652 . 2 659 103 103 ASP C C 179.015 . 1 660 103 103 ASP CA C 57.572 . 1 661 103 103 ASP CB C 40.352 . 1 662 103 103 ASP N N 118.594 . 1 663 104 104 GLU H H 7.895 . 1 664 104 104 GLU HA H 3.974 . 1 665 104 104 GLU HB2 H 2.199 . 2 666 104 104 GLU HB3 H 2.199 . 2 667 104 104 GLU C C 179.713 . 1 668 104 104 GLU CA C 59.838 . 1 669 104 104 GLU CB C 29.630 . 1 670 104 104 GLU N N 120.951 . 1 671 105 105 ILE H H 8.371 . 1 672 105 105 ILE HA H 3.382 . 1 673 105 105 ILE HB H 1.954 . 1 674 105 105 ILE C C 178.013 . 1 675 105 105 ILE CA C 66.469 . 1 676 105 105 ILE CB C 37.807 . 1 677 105 105 ILE N N 122.104 . 1 678 106 106 GLU H H 8.498 . 1 679 106 106 GLU HA H 3.738 . 1 680 106 106 GLU HB2 H 2.154 . 2 681 106 106 GLU HB3 H 2.154 . 2 682 106 106 GLU C C 179.360 . 1 683 106 106 GLU CA C 60.173 . 1 684 106 106 GLU N N 120.048 . 1 685 107 107 GLN H H 7.973 . 1 686 107 107 GLN HA H 3.987 . 1 687 107 107 GLN HB2 H 2.136 . 2 688 107 107 GLN HB3 H 2.136 . 2 689 107 107 GLN C C 177.621 . 1 690 107 107 GLN CA C 58.477 . 1 691 107 107 GLN CB C 28.537 . 1 692 107 107 GLN N N 117.901 . 1 693 108 108 ALA H H 7.879 . 1 694 108 108 ALA HA H 4.245 . 1 695 108 108 ALA HB H 1.492 . 2 696 108 108 ALA C C 176.851 . 1 697 108 108 ALA CA C 52.596 . 1 698 108 108 ALA CB C 19.615 . 1 699 108 108 ALA N N 119.111 . 1 700 109 109 LYS H H 8.084 . 1 701 109 109 LYS HA H 3.535 . 1 702 109 109 LYS HB2 H 2.063 . 2 703 109 109 LYS HB3 H 1.884 . 2 704 109 109 LYS C C 174.923 . 1 705 109 109 LYS CA C 57.107 . 1 706 109 109 LYS CB C 29.599 . 1 707 109 109 LYS N N 116.681 . 1 708 110 110 ASP H H 6.896 . 1 709 110 110 ASP HA H 4.697 . 1 710 110 110 ASP HB2 H 2.846 . 2 711 110 110 ASP HB3 H 2.337 . 2 712 110 110 ASP C C 175.275 . 1 713 110 110 ASP CA C 53.072 . 1 714 110 110 ASP CB C 42.116 . 1 715 110 110 ASP N N 116.153 . 1 716 111 111 GLU H H 8.704 . 1 717 111 111 GLU HA H 3.873 . 1 718 111 111 GLU HB2 H 2.096 . 2 719 111 111 GLU HB3 H 2.096 . 2 720 111 111 GLU C C 177.951 . 1 721 111 111 GLU CA C 59.502 . 1 722 111 111 GLU CB C 29.342 . 1 723 111 111 GLU N N 126.123 . 1 724 112 112 ALA H H 8.218 . 1 725 112 112 ALA HA H 4.324 . 1 726 112 112 ALA HB H 1.524 . 2 727 112 112 ALA C C 181.395 . 1 728 112 112 ALA CA C 55.056 . 1 729 112 112 ALA CB C 18.121 . 1 730 112 112 ALA N N 123.769 . 1 731 113 113 ARG H H 8.020 . 1 732 113 113 ARG C C 179.642 . 1 733 113 113 ARG CA C 59.056 . 1 734 113 113 ARG CB C 31.378 . 1 735 113 113 ARG N N 119.871 . 1 736 114 114 LEU H H 8.235 . 1 737 114 114 LEU C C 179.858 . 1 738 114 114 LEU CA C 58.152 . 1 739 114 114 LEU CB C 41.046 . 5 740 114 114 LEU N N 121.712 . 1 741 115 115 GLU H H 8.160 . 1 742 115 115 GLU HA H 4.035 . 1 743 115 115 GLU HB2 H 2.217 . 2 744 115 115 GLU HB3 H 2.217 . 2 745 115 115 GLU C C 179.460 . 1 746 115 115 GLU CA C 60.017 . 1 747 115 115 GLU CB C 29.265 . 1 748 115 115 GLU N N 119.642 . 1 749 116 116 SER H H 7.604 . 1 750 116 116 SER HA H 4.210 . 1 751 116 116 SER HB2 H 4.047 . 2 752 116 116 SER HB3 H 4.047 . 2 753 116 116 SER C C 176.492 . 1 754 116 116 SER CA C 61.404 . 1 755 116 116 SER CB C 63.026 . 1 756 116 116 SER N N 113.132 . 1 757 117 117 PHE H H 8.566 . 1 758 117 117 PHE HA H 4.056 . 1 759 117 117 PHE HB2 H 3.157 . . 760 117 117 PHE HB3 H 3.450 . 2 761 117 117 PHE C C 176.799 . 1 762 117 117 PHE CA C 62.257 . 1 763 117 117 PHE CB C 40.173 . 1 764 117 117 PHE N N 125.092 . 1 765 118 118 ILE H H 8.812 . 1 766 118 118 ILE HA H 3.371 . 1 767 118 118 ILE HB H 2.034 . 1 768 118 118 ILE C C 177.887 . 1 769 118 118 ILE CA C 66.757 . 1 770 118 118 ILE CB C 38.085 . 1 771 118 118 ILE N N 119.635 . 1 772 119 119 LYS H H 7.690 . 1 773 119 119 LYS HA H 3.901 . 1 774 119 119 LYS HB2 H 1.921 . 2 775 119 119 LYS HB3 H 1.921 . 2 776 119 119 LYS C C 179.501 . 1 777 119 119 LYS CA C 60.404 . 1 778 119 119 LYS CB C 32.517 . 1 779 119 119 LYS N N 118.134 . 1 780 120 120 ARG H H 8.022 . 1 781 120 120 ARG HA H 4.001 . 1 782 120 120 ARG C C 179.164 . 1 783 120 120 ARG CA C 59.718 . 1 784 120 120 ARG CB C 30.393 . 1 785 120 120 ARG N N 120.958 . 1 786 121 121 VAL H H 8.493 . 1 787 121 121 VAL HA H 3.671 . 1 788 121 121 VAL HB H 1.870 . 1 789 121 121 VAL C C 178.351 . 1 790 121 121 VAL CA C 66.573 . 1 791 121 121 VAL CB C 31.637 . 1 792 121 121 VAL N N 120.133 . 1 793 122 122 LYS H H 8.543 . 1 794 122 122 LYS HA H 3.940 . 1 795 122 122 LYS HB2 H 1.909 . 2 796 122 122 LYS C C 178.433 . 1 797 122 122 LYS CA C 60.586 . 1 798 122 122 LYS CB C 32.256 . 1 799 122 122 LYS N N 120.972 . 1 800 123 123 LYS H H 7.753 . 1 801 123 123 LYS HA H 4.285 . 1 802 123 123 LYS HB3 H 2.044 . 2 803 123 123 LYS C C 179.811 . 1 804 123 123 LYS CA C 59.363 . 1 805 123 123 LYS CB C 31.811 . 1 806 123 123 LYS N N 119.802 . 1 807 124 124 MET H H 8.230 . 1 808 124 124 MET HA H 4.059 . 1 809 124 124 MET HB2 H 2.234 . 2 810 124 124 MET HB3 H 2.234 . 2 811 124 124 MET C C 178.564 . 1 812 124 124 MET CA C 59.680 . 1 813 124 124 MET CB C 34.187 . 1 814 124 124 MET N N 120.082 . 1 815 125 125 PHE H H 8.759 . 1 816 125 125 PHE HA H 3.822 . 1 817 125 125 PHE HB2 H 3.261 . 2 818 125 125 PHE HB3 H 3.261 . 2 819 125 125 PHE C C 176.446 . 1 820 125 125 PHE CA C 61.796 . 1 821 125 125 PHE CB C 39.336 . 1 822 125 125 PHE N N 121.009 . 1 823 126 126 ASP H H 8.944 . 1 824 126 126 ASP HA H 4.505 . 1 825 126 126 ASP HB2 H 2.810 . 2 826 126 126 ASP HB3 H 2.810 . 2 827 126 126 ASP C C 179.729 . 1 828 126 126 ASP CA C 58.168 . 1 829 126 126 ASP CB C 40.410 . 1 830 126 126 ASP N N 120.707 . 1 831 127 127 THR H H 8.357 . 1 832 127 127 THR HA H 4.035 . 1 833 127 127 THR HB H 4.247 . 1 834 127 127 THR C C 177.202 . 1 835 127 127 THR CA C 66.644 . 1 836 127 127 THR CB C 69.205 . 1 837 127 127 THR N N 115.596 . 1 838 128 128 ARG H H 7.781 . 1 839 128 128 ARG HA H 4.029 . 1 840 128 128 ARG HB2 H 1.510 . 2 841 128 128 ARG HB3 H 1.510 . 2 842 128 128 ARG C C 176.813 . 1 843 128 128 ARG CA C 58.979 . 1 844 128 128 ARG CB C 29.602 . 1 845 128 128 ARG N N 121.811 . 1 846 129 129 HIS H H 9.251 . 1 847 129 129 HIS HA H 3.801 . 1 848 129 129 HIS HB2 H 3.227 . 2 849 129 129 HIS HB3 H 3.227 . 2 850 129 129 HIS C C 176.493 . 1 851 129 129 HIS CA C 61.036 . 1 852 129 129 HIS CB C 30.088 . 1 853 129 129 HIS N N 122.829 . 1 854 130 130 GLN H H 7.607 . 1 855 130 130 GLN HA H 3.907 . 1 856 130 130 GLN HB2 H 2.141 . 2 857 130 130 GLN HB3 H 2.141 . 2 858 130 130 GLN C C 178.488 . 1 859 130 130 GLN CA C 59.003 . 1 860 130 130 GLN CB C 28.077 . 1 861 130 130 GLN N N 117.093 . 1 862 131 131 LEU H H 7.021 . 1 863 131 131 LEU HB2 H 1.540 . 2 864 131 131 LEU HB3 H 1.540 . 2 865 131 131 LEU C C 177.425 . 1 866 131 131 LEU CA C 57.666 . 1 867 131 131 LEU CB C 41.447 . 1 868 131 131 LEU N N 119.859 . 1 869 132 132 MET H H 8.070 . 1 870 132 132 MET HA H 3.812 . 1 871 132 132 MET HB2 H 1.786 . 2 872 132 132 MET HB3 H 2.213 . 2 873 132 132 MET C C 177.737 . 1 874 132 132 MET CA C 59.012 . 1 875 132 132 MET CB C 31.861 . 1 876 132 132 MET N N 119.048 . 1 877 133 133 VAL H H 7.768 . 1 878 133 133 VAL HA H 2.960 . 1 879 133 133 VAL HB H 2.012 . 1 880 133 133 VAL C C 177.413 . 1 881 133 133 VAL CA C 67.686 . 1 882 133 133 VAL CB C 31.543 . 1 883 133 133 VAL N N 117.755 . 1 884 134 134 GLU H H 7.303 . 1 885 134 134 GLU HA H 3.948 . 1 886 134 134 GLU HB2 H 2.106 . 2 887 134 134 GLU HB3 H 2.106 . 2 888 134 134 GLU C C 179.200 . 1 889 134 134 GLU CA C 59.520 . 1 890 134 134 GLU CB C 29.598 . 1 891 134 134 GLU N N 118.695 . 1 892 135 135 GLN H H 8.301 . 1 893 135 135 GLN HA H 3.819 . 1 894 135 135 GLN HB2 H 1.445 . 2 895 135 135 GLN HB3 H 1.445 . 2 896 135 135 GLN C C 178.386 . 1 897 135 135 GLN CA C 58.648 . 1 898 135 135 GLN CB C 28.037 . 1 899 135 135 GLN N N 118.449 . 1 900 136 136 LEU H H 8.537 . 1 901 136 136 LEU HA H 3.790 . 1 902 136 136 LEU HB2 H 1.503 . 2 903 136 136 LEU HB3 H 1.503 . 2 904 136 136 LEU C C 181.100 . 1 905 136 136 LEU CA C 57.486 . 1 906 136 136 LEU CB C 41.407 . 1 907 136 136 LEU N N 118.803 . 1 908 137 137 ASP H H 8.704 . 1 909 137 137 ASP HA H 4.378 . 1 910 137 137 ASP HB2 H 2.673 . 2 911 137 137 ASP HB3 H 2.673 . 2 912 137 137 ASP C C 178.090 . 1 913 137 137 ASP CA C 57.346 . 1 914 137 137 ASP CB C 40.154 . 1 915 137 137 ASP N N 122.675 . 1 916 138 138 ASN H H 7.602 . 1 917 138 138 ASN HA H 4.538 . 1 918 138 138 ASN HB2 H 2.710 . 2 919 138 138 ASN HB3 H 2.662 . 2 920 138 138 ASN C C 173.680 . 1 921 138 138 ASN CA C 52.994 . 1 922 138 138 ASN CB C 38.906 . 1 923 138 138 ASN N N 115.410 . 1 924 139 139 GLU H H 7.368 . 1 925 139 139 GLU C C 174.563 . 1 926 139 139 GLU CA C 56.095 . 1 927 139 139 GLU CB C 25.505 . 1 928 139 139 GLU N N 114.454 . 1 929 140 140 THR H H 7.898 . 1 930 140 140 THR HA H 4.198 . 4 931 140 140 THR HB H 4.198 . 4 932 140 140 THR C C 177.228 . 1 933 140 140 THR CA C 57.443 . 1 934 140 140 THR CB C 67.596 . 1 935 140 140 THR N N 112.482 . 1 936 141 141 TRP H H 6.778 . 1 937 141 141 TRP HA H 3.976 . 1 938 141 141 TRP HB2 H 2.887 . 2 939 141 141 TRP HB3 H 2.887 . 2 940 141 141 TRP C C 176.531 . 1 941 141 141 TRP CA C 58.854 . 1 942 141 141 TRP CB C 31.389 . 1 943 141 141 TRP N N 121.861 . 1 944 142 142 ASP H H 8.470 . 1 945 142 142 ASP HA H 3.896 . 1 946 142 142 ASP HB2 H 2.737 . 2 947 142 142 ASP HB3 H 2.737 . 2 948 142 142 ASP C C 178.644 . 1 949 142 142 ASP CA C 56.721 . 1 950 142 142 ASP CB C 39.628 . 1 951 142 142 ASP N N 114.873 . 1 952 143 143 ALA H H 7.460 . 1 953 143 143 ALA HA H 4.091 . 1 954 143 143 ALA HB H 1.304 . 2 955 143 143 ALA C C 179.347 . 1 956 143 143 ALA CA C 54.432 . 1 957 143 143 ALA CB C 18.337 . 1 958 143 143 ALA N N 123.576 . 1 959 144 144 ALA H H 7.754 . 1 960 144 144 ALA HA H 4.130 . 1 961 144 144 ALA HB H 1.232 . 2 962 144 144 ALA C C 178.857 . 1 963 144 144 ALA CA C 54.456 . 1 964 144 144 ALA CB C 18.597 . 1 965 144 144 ALA N N 118.963 . 1 966 145 145 ALA H H 8.271 . 1 967 145 145 ALA HA H 3.771 . 1 968 145 145 ALA HB H 1.157 . 2 969 145 145 ALA C C 179.128 . 1 970 145 145 ALA CA C 55.062 . 1 971 145 145 ALA CB C 17.820 . 1 972 145 145 ALA N N 119.071 . 1 973 146 146 ASP H H 7.096 . 1 974 146 146 ASP HA H 4.382 . 1 975 146 146 ASP HB2 H 2.746 . 2 976 146 146 ASP HB3 H 2.746 . 2 977 146 146 ASP C C 178.284 . 1 978 146 146 ASP CA C 57.602 . 1 979 146 146 ASP CB C 41.401 . 1 980 146 146 ASP N N 117.470 . 1 981 147 147 THR H H 8.189 . 1 982 147 147 THR C C 176.755 . 1 983 147 147 THR CA C 66.914 . 1 984 147 147 THR N N 117.582 . 1 985 148 148 VAL H H 8.926 . 1 986 148 148 VAL HA H 3.565 . 1 987 148 148 VAL HB H 2.118 . 1 988 148 148 VAL C C 177.524 . 1 989 148 148 VAL CA C 67.272 . 1 990 148 148 VAL CB C 31.031 . 1 991 148 148 VAL N N 122.483 . 1 992 149 149 ARG H H 7.774 . 1 993 149 149 ARG HA H 4.005 . 1 994 149 149 ARG C C 180.071 . 1 995 149 149 ARG CA C 60.311 . 1 996 149 149 ARG CB C 29.939 . 1 997 149 149 ARG N N 119.748 . 1 998 150 150 LYS H H 7.578 . 1 999 150 150 LYS HA H 3.978 . 1 1000 150 150 LYS C C 179.105 . 1 1001 150 150 LYS CA C 60.090 . 1 1002 150 150 LYS CB C 32.875 . 1 1003 150 150 LYS N N 119.377 . 1 1004 151 151 LEU H H 8.643 . 1 1005 151 151 LEU HA H 4.010 . 1 1006 151 151 LEU HB2 H 1.402 . 2 1007 151 151 LEU HB3 H 1.402 . 2 1008 151 151 LEU C C 179.340 . 1 1009 151 151 LEU CA C 58.122 . 1 1010 151 151 LEU CB C 41.997 . 1 1011 151 151 LEU N N 120.523 . 1 1012 152 152 ARG H H 8.625 . 1 1013 152 152 ARG HA H 4.090 . 1 1014 152 152 ARG HB2 H 2.220 . 2 1015 152 152 ARG HB3 H 1.903 . 2 1016 152 152 ARG C C 179.435 . 1 1017 152 152 ARG CA C 59.333 . 1 1018 152 152 ARG CB C 30.409 . 1 1019 152 152 ARG N N 119.273 . 1 1020 153 153 PHE H H 7.602 . 1 1021 153 153 PHE HA H 4.416 . 1 1022 153 153 PHE C C 177.930 . 1 1023 153 153 PHE CA C 61.809 . 1 1024 153 153 PHE CB C 38.889 . 1 1025 153 153 PHE N N 119.030 . 1 1026 154 154 LEU H H 8.293 . 1 1027 154 154 LEU HA H 3.995 . 1 1028 154 154 LEU HB2 H 1.600 . 2 1029 154 154 LEU HB3 H 2.350 . 2 1030 154 154 LEU C C 178.426 . 1 1031 154 154 LEU CA C 57.969 . 1 1032 154 154 LEU CB C 43.301 . 1 1033 154 154 LEU N N 119.807 . 1 1034 155 155 ASP H H 9.044 . 1 1035 155 155 ASP HA H 4.345 . 1 1036 155 155 ASP HB2 H 2.896 . 2 1037 155 155 ASP HB3 H 2.896 . 2 1038 155 155 ASP C C 178.109 . 1 1039 155 155 ASP CA C 57.754 . 1 1040 155 155 ASP CB C 43.105 . 1 1041 155 155 ASP N N 120.134 . 1 1042 156 156 LYS H H 7.649 . 1 1043 156 156 LYS HA H 4.099 . 1 1044 156 156 LYS HB2 H 1.965 . 2 1045 156 156 LYS HB3 H 1.965 . 2 1046 156 156 LYS C C 179.420 . 1 1047 156 156 LYS CA C 59.176 . 1 1048 156 156 LYS CB C 32.092 . 1 1049 156 156 LYS N N 119.219 . 1 1050 157 157 LEU H H 7.970 . 1 1051 157 157 LEU HA H 4.071 . 1 1052 157 157 LEU HB2 H 1.728 . 2 1053 157 157 LEU HB3 H 1.534 . 2 1054 157 157 LEU C C 178.484 . 1 1055 157 157 LEU CA C 57.847 . 1 1056 157 157 LEU CB C 42.388 . 1 1057 157 157 LEU N N 121.849 . 1 1058 158 158 ARG H H 8.568 . 1 1059 158 158 ARG HA H 3.723 . 1 1060 158 158 ARG HB2 H 1.781 . 2 1061 158 158 ARG HB3 H 2.091 . 2 1062 158 158 ARG C C 178.213 . 1 1063 158 158 ARG CA C 60.360 . 1 1064 158 158 ARG CB C 28.797 . 1 1065 158 158 ARG N N 119.254 . 1 1066 159 159 SER H H 8.255 . 1 1067 159 159 SER HA H 4.260 . 1 1068 159 159 SER HB2 H 4.063 . 2 1069 159 159 SER HB3 H 4.063 . 2 1070 159 159 SER C C 177.366 . 1 1071 159 159 SER CA C 61.905 . 1 1072 159 159 SER CB C 62.839 . 1 1073 159 159 SER N N 113.988 . 1 1074 160 160 SER H H 8.296 . 1 1075 160 160 SER HA H 4.240 . 1 1076 160 160 SER HB2 H 3.951 . 2 1077 160 160 SER HB3 H 3.951 . 2 1078 160 160 SER C C 176.721 . 1 1079 160 160 SER CA C 62.104 . 1 1080 160 160 SER CB C 63.036 . 1 1081 160 160 SER N N 118.447 . 1 1082 161 161 ALA H H 8.456 . 1 1083 161 161 ALA HA H 4.100 . 1 1084 161 161 ALA HB H 1.644 . 2 1085 161 161 ALA C C 178.843 . 1 1086 161 161 ALA CA C 55.402 . 1 1087 161 161 ALA CB C 18.862 . 1 1088 161 161 ALA N N 125.247 . 1 1089 162 162 GLU H H 8.667 . 1 1090 162 162 GLU HB2 H 2.145 . 2 1091 162 162 GLU HB3 H 2.145 . 2 1092 162 162 GLU C C 179.889 . 1 1093 162 162 GLU CA C 59.686 . 1 1094 162 162 GLU CB C 29.665 . 1 1095 162 162 GLU N N 117.909 . 1 1096 163 163 GLN H H 8.092 . 1 1097 163 163 GLN HA H 4.163 . 1 1098 163 163 GLN HB2 H 2.166 . 2 1099 163 163 GLN HB3 H 2.166 . 2 1100 163 163 GLN CA C 58.643 . 1 1101 163 163 GLN CB C 28.530 . 1 1102 163 163 GLN CD C 178.631 . 1 1103 163 163 GLN CG C 178.318 . 1 1104 163 163 GLN N N 119.388 . 1 1105 164 164 LEU H H 7.712 . 1 1106 164 164 LEU HA H 4.152 . 1 1107 164 164 LEU HB2 H 1.923 . 2 1108 164 164 LEU HB3 H 1.720 . 2 1109 164 164 LEU C C 177.896 . 1 1110 164 164 LEU CA C 57.232 . 1 1111 164 164 LEU CB C 40.861 . 1 1112 164 164 LEU N N 121.095 . 1 1113 165 165 GLU H H 8.024 . 1 1114 165 165 GLU HA H 3.722 . 1 1115 165 165 GLU HB2 H 2.154 . 2 1116 165 165 GLU HB3 H 2.154 . 2 1117 165 165 GLU C C 177.760 . 1 1118 165 165 GLU CA C 59.918 . 1 1119 165 165 GLU CB C 29.880 . 1 1120 165 165 GLU N N 120.069 . 1 1121 166 166 GLU H H 7.560 . 1 1122 166 166 GLU HA H 4.008 . 1 1123 166 166 GLU HB2 H 2.115 . 2 1124 166 166 GLU HB3 H 2.115 . 2 1125 166 166 GLU C C 178.335 . 1 1126 166 166 GLU CA C 58.857 . 1 1127 166 166 GLU CB C 29.901 . 1 1128 166 166 GLU N N 116.325 . 1 1129 167 167 LYS H H 7.606 . 1 1130 167 167 LYS HA H 4.245 . 1 1131 167 167 LYS HB2 H 1.950 . 2 1132 167 167 LYS HB3 H 1.950 . 2 1133 167 167 LYS C C 178.459 . 1 1134 167 167 LYS CA C 57.834 . 1 1135 167 167 LYS CB C 32.809 . 1 1136 167 167 LYS N N 118.294 . 1 1137 168 168 LEU H H 8.057 . 1 1138 168 168 LEU HA H 4.162 . 1 1139 168 168 LEU HB2 H 1.780 . 2 1140 168 168 LEU HB3 H 1.535 . 2 1141 168 168 LEU C C 177.854 . 1 1142 168 168 LEU CA C 56.688 . 1 1143 168 168 LEU CB C 41.599 . 1 1144 168 168 LEU N N 118.939 . 1 1145 169 169 LEU H H 7.638 . 1 1146 169 169 LEU HA H 4.306 . 1 1147 169 169 LEU HB2 H 1.696 . 2 1148 169 169 LEU HB3 H 1.510 . 2 1149 169 169 LEU C C 176.951 . 1 1150 169 169 LEU CA C 55.313 . 1 1151 169 169 LEU CB C 42.049 . 1 1152 169 169 LEU N N 118.186 . 1 1153 170 170 ASP H H 7.674 . 1 1154 170 170 ASP HA H 4.609 . 1 1155 170 170 ASP HB2 H 2.737 . 2 1156 170 170 ASP HB3 H 2.545 . 2 1157 170 170 ASP C C 174.792 . 1 1158 170 170 ASP CA C 54.261 . 1 1159 170 170 ASP CB C 41.277 . 1 1160 170 170 ASP N N 120.194 . 1 1161 171 171 PHE H H 7.523 . 1 1162 171 171 PHE HA H 4.422 . 1 1163 171 171 PHE CA C 59.127 . 1 1164 171 171 PHE CB C 40.341 . 1 1165 171 171 PHE N N 125.136 . 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details ; chemical shifts were assigned by monitoring H/N chemical shift changes during a step-wise titration of HscB with IscU; reported values are for fully saturated HscB (i.e. [HscB]:[IscU] = 1:2.5) ; loop_ _Software_label $NMRPipe $SPARKY $VNMRJ stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HscB _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 TYR H H 8.587 . 1 2 3 3 TYR N N 117.382 . 1 3 4 4 PHE H H 8.364 . 1 4 4 4 PHE N N 116.402 . 1 5 5 5 THR H H 9.062 . 1 6 5 5 THR N N 120.894 . 1 7 6 6 LEU H H 8.192 . 1 8 6 6 LEU N N 124.704 . 1 9 7 7 PHE H H 7.211 . 1 10 7 7 PHE N N 115.031 . 1 11 8 8 GLY H H 8.272 . 1 12 8 8 GLY N N 110.720 . 1 13 9 9 LEU H H 8.319 . 1 14 9 9 LEU N N 121.815 . 1 15 11 11 ALA H H 8.224 . 1 16 11 11 ALA N N 125.260 . 1 17 12 12 ARG H H 6.878 . 5 18 12 12 ARG N N 123.712 . 5 19 13 13 TYR H H 9.463 . 1 20 13 13 TYR N N 121.633 . 1 21 14 14 GLN H H 8.737 . 1 22 14 14 GLN N N 118.571 . 1 23 15 15 LEU H H 7.584 . 1 24 15 15 LEU N N 123.906 . 1 25 18 18 GLN H H 8.382 . 1 26 18 18 GLN N N 125.379 . 1 27 19 19 ALA H H 7.803 . 1 28 19 19 ALA N N 124.572 . 1 29 20 20 LEU H H 8.059 . 1 30 20 20 LEU N N 119.300 . 5 31 21 21 SER H H 7.874 . 5 32 21 21 SER N N 114.445 . 1 33 22 22 LEU H H 7.675 . 1 34 22 22 LEU N N 122.353 . 1 35 23 23 ARG H H 7.960 . 5 36 23 23 ARG N N 120.424 . 5 37 24 24 PHE H H 8.651 . 1 38 24 24 PHE N N 120.484 . 1 39 25 25 GLN H H 7.834 . 1 40 25 25 GLN N N 118.019 . 1 41 26 26 ASP H H 7.680 . 1 42 26 26 ASP N N 120.090 . 1 43 27 27 LEU H H 8.254 . 1 44 27 27 LEU N N 121.851 . 1 45 28 28 GLN H H 8.338 . 1 46 28 28 GLN N N 117.781 . 1 47 29 29 ARG H H 7.354 . 1 48 29 29 ARG N N 117.947 . 1 49 30 30 GLN H H 7.637 . 5 50 30 30 GLN N N 118.774 . 5 51 31 31 TYR H H 7.345 . 5 52 31 31 TYR N N 115.076 . 5 53 32 32 HIS H H 6.996 . 1 54 32 32 HIS N N 122.887 . 1 55 34 34 ASP H H 10.359 . 1 56 34 34 ASP N N 122.092 . 1 57 35 35 LYS H H 8.131 . 1 58 35 35 LYS N N 119.244 . 1 59 36 36 PHE H H 7.579 . 1 60 36 36 PHE N N 117.479 . 1 61 37 37 ALA H H 7.348 . 1 62 37 37 ALA N N 124.596 . 1 63 39 39 GLY H H 7.956 . 1 64 39 39 GLY N N 111.021 . 1 65 40 40 SER H H 8.613 . 1 66 40 40 SER N N 116.414 . 1 67 43 43 GLU H H 7.787 . 1 68 43 43 GLU N N 120.052 . 1 69 44 44 GLN H H 8.172 . 1 70 44 44 GLN N N 120.627 . 1 71 45 45 LEU H H 8.243 . 1 72 45 45 LEU N N 120.645 . 1 73 46 46 ALA H H 7.779 . 1 74 46 46 ALA N N 122.157 . 1 75 47 47 ALA H H 7.498 . 1 76 47 47 ALA N N 122.008 . 1 77 48 48 VAL H H 7.780 . 1 78 48 48 VAL N N 120.885 . 1 79 49 49 GLN H H 7.955 . 1 80 49 49 GLN N N 120.751 . 1 81 50 50 GLN H H 8.307 . 1 82 50 50 GLN N N 121.130 . 1 83 51 51 SER H H 8.300 . 1 84 51 51 SER N N 115.472 . 1 85 52 52 ALA H H 7.945 . 1 86 52 52 ALA N N 125.096 . 1 87 53 53 THR H H 8.021 . 1 88 53 53 THR N N 118.618 . 1 89 54 54 ILE H H 8.242 . 1 90 54 54 ILE N N 121.570 . 1 91 55 55 ASN H H 7.953 . 1 92 55 55 ASN N N 118.854 . 1 93 56 56 GLN H H 8.029 . 1 94 56 56 GLN N N 120.772 . 1 95 57 57 ALA H H 8.404 . 1 96 57 57 ALA N N 125.355 . 1 97 58 58 TRP H H 8.186 . 1 98 58 58 TRP N N 119.891 . 1 99 59 59 GLN H H 7.846 . 1 100 59 59 GLN N N 115.674 . 1 101 60 60 THR H H 7.490 . 1 102 60 60 THR N N 114.344 . 1 103 61 61 LEU H H 7.798 . 1 104 61 61 LEU N N 114.931 . 1 105 62 62 ARG H H 7.947 . 1 106 62 62 ARG N N 116.732 . 1 107 63 63 HIS H H 6.873 . 5 108 63 63 HIS N N 123.871 . 5 109 69 69 GLU H H 8.319 . 1 110 69 69 GLU N N 117.224 . 1 111 70 70 TYR H H 8.941 . 1 112 70 70 TYR N N 122.542 . 1 113 71 71 LEU H H 8.612 . 1 114 71 71 LEU N N 123.006 . 1 115 72 72 LEU H H 8.218 . 1 116 72 72 LEU N N 117.876 . 1 117 74 74 LEU H H 7.221 . 1 118 74 74 LEU N N 123.214 . 1 119 75 75 HIS H H 7.358 . 1 120 75 75 HIS N N 116.161 . 1 121 76 76 GLY H H 7.322 . 1 122 76 76 GLY N N 127.287 . 1 123 77 77 PHE H H 7.548 . 1 124 77 77 PHE N N 120.190 . 1 125 90 90 ALA H H 8.274 . 1 126 90 90 ALA N N 124.634 . 1 127 101 101 GLU H H 7.971 . 1 128 101 101 GLU N N 122.917 . 1 129 102 102 LEU H H 7.928 . 1 130 102 102 LEU N N 121.054 . 1 131 105 105 ILE H H 8.377 . 1 132 105 105 ILE N N 122.780 . 1 133 106 106 GLU H H 8.508 . 1 134 106 106 GLU N N 120.837 . 1 135 107 107 GLN H H 8.011 . 1 136 107 107 GLN N N 118.832 . 1 137 108 108 ALA H H 7.806 . 1 138 108 108 ALA N N 119.636 . 1 139 109 109 LYS H H 8.031 . 1 140 109 109 LYS N N 117.573 . 1 141 110 110 ASP H H 6.891 . 1 142 110 110 ASP N N 116.779 . 1 143 111 111 GLU H H 8.566 . 1 144 111 111 GLU N N 126.716 . 1 145 112 112 ALA H H 8.184 . 1 146 112 112 ALA N N 124.186 . 1 147 113 113 ARG H H 7.960 . 5 148 113 113 ARG N N 120.424 . 5 149 114 114 LEU H H 8.193 . 1 150 114 114 LEU N N 122.350 . 1 151 115 115 GLU H H 8.204 . 1 152 115 115 GLU N N 120.280 . 1 153 116 116 SER H H 7.510 . 1 154 116 116 SER N N 113.820 . 1 155 117 117 PHE H H 8.524 . 1 156 117 117 PHE N N 125.856 . 1 157 118 118 ILE H H 8.853 . 1 158 118 118 ILE N N 120.320 . 1 159 119 119 LYS H H 7.637 . 5 160 119 119 LYS N N 118.774 . 5 161 120 120 ARG H H 7.924 . 1 162 120 120 ARG N N 121.554 . 1 163 121 121 VAL H H 8.405 . 1 164 121 121 VAL N N 120.968 . 1 165 122 122 LYS H H 8.592 . 1 166 122 122 LYS N N 121.733 . 1 167 123 123 LYS H H 7.672 . 1 168 123 123 LYS N N 120.148 . 1 169 125 125 PHE H H 8.738 . 1 170 125 125 PHE N N 121.530 . 1 171 126 126 ASP H H 9.041 . 1 172 126 126 ASP N N 121.220 . 1 173 127 127 THR H H 8.265 . 1 174 127 127 THR N N 116.553 . 1 175 129 129 HIS H H 9.234 . 1 176 129 129 HIS N N 122.831 . 1 177 130 130 GLN H H 7.730 . 1 178 130 130 GLN N N 117.922 . 1 179 131 131 LEU H H 6.928 . 1 180 131 131 LEU N N 120.666 . 1 181 132 132 MET H H 8.059 . 5 182 132 132 MET N N 119.300 . 5 183 133 133 VAL H H 7.786 . 1 184 133 133 VAL N N 118.523 . 1 185 134 134 GLU H H 7.303 . 1 186 134 134 GLU N N 119.349 . 1 187 135 135 GLN H H 8.179 . 5 188 135 135 GLN N N 118.936 . 5 189 136 136 LEU H H 8.447 . 1 190 136 136 LEU N N 119.630 . 1 191 137 137 ASP H H 8.741 . 1 192 137 137 ASP N N 123.429 . 1 193 138 138 ASN H H 7.573 . 1 194 138 138 ASN N N 116.200 . 1 195 139 139 GLU H H 7.345 . 5 196 139 139 GLU N N 115.076 . 5 197 140 140 THR H H 7.807 . 1 198 140 140 THR N N 112.660 . 1 199 141 141 TRP H H 6.757 . 1 200 141 141 TRP N N 122.513 . 1 201 142 142 ASP H H 8.488 . 1 202 142 142 ASP N N 115.726 . 1 203 143 143 ALA H H 7.453 . 1 204 143 143 ALA N N 124.441 . 1 205 144 144 ALA H H 7.745 . 1 206 144 144 ALA N N 119.566 . 1 207 145 145 ALA H H 8.256 . 1 208 145 145 ALA N N 119.586 . 1 209 146 146 ASP H H 7.073 . 1 210 146 146 ASP N N 117.821 . 1 211 147 147 THR H H 8.113 . 1 212 147 147 THR N N 117.907 . 1 213 148 148 VAL H H 8.824 . 1 214 148 148 VAL N N 123.363 . 1 215 151 151 LEU H H 8.688 . 1 216 151 151 LEU N N 122.004 . 1 217 158 158 ARG H H 8.508 . 1 218 158 158 ARG N N 119.768 . 1 219 159 159 SER H H 8.324 . 1 220 159 159 SER N N 114.732 . 1 221 160 160 SER H H 8.328 . 5 222 160 160 SER N N 119.356 . 5 223 161 161 ALA H H 8.381 . 1 224 161 161 ALA N N 125.895 . 1 225 162 162 GLU H H 8.589 . 1 226 162 162 GLU N N 118.532 . 1 227 163 163 GLN H H 8.138 . 1 228 163 163 GLN N N 120.015 . 1 229 164 164 LEU H H 7.654 . 1 230 164 164 LEU N N 121.789 . 1 231 165 165 GLU H H 7.989 . 1 232 165 165 GLU N N 120.867 . 1 233 166 166 GLU H H 7.515 . 1 234 166 166 GLU N N 116.842 . 1 235 167 167 LYS H H 7.551 . 1 236 167 167 LYS N N 118.859 . 1 237 168 168 LEU H H 8.059 . 5 238 168 168 LEU N N 119.300 . 5 239 169 169 LEU H H 7.610 . 1 240 169 169 LEU N N 118.780 . 1 241 170 170 ASP H H 7.621 . 1 242 170 170 ASP N N 120.769 . 1 243 171 171 PHE H H 7.492 . 1 244 171 171 PHE N N 125.796 . 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 $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 3 TYR H 3 TYR N -2.254 $NMRPipe ? ? . . DNH 4 PHE H 4 PHE N -7.052 $xwinnmr ? ? . . DNH 5 THR H 5 THR N -10.963 $xwinnmr ? ? . . DNH 6 LEU H 6 LEU N -1.585 $xwinnmr ? ? . . DNH 7 PHE H 7 PHE N 5.717 $xwinnmr ? ? . . DNH 8 GLY H 8 GLY N -21.359 $xwinnmr ? ? . . DNH 9 LEU H 9 LEU N -22.275 $xwinnmr ? ? . . DNH 12 ARG H 12 ARG N 4.457 $xwinnmr ? ? . . DNH 13 TYR H 13 TYR N 4.684 $xwinnmr ? ? . . DNH 14 GLN H 14 GLN N 7.179 $xwinnmr ? ? . . DNH 15 LEU H 15 LEU N 12.546 $xwinnmr ? ? . . DNH 19 ALA H 19 ALA N 4.025 $xwinnmr ? ? . . DNH 20 LEU H 20 LEU N 8.018 $xwinnmr ? ? . . DNH 21 SER H 21 SER N -2.000 $xwinnmr ? ? . . DNH 22 LEU H 22 LEU N -2.692 $xwinnmr ? ? . . DNH 23 ARG H 23 ARG N 7.413 $xwinnmr ? ? . . DNH 24 PHE H 24 PHE N 3.800 $xwinnmr ? ? . . DNH 25 GLN H 25 GLN N -7.255 $xwinnmr ? ? . . DNH 26 ASP H 26 ASP N 1.486 $xwinnmr ? ? . . DNH 27 LEU H 27 LEU N 9.307 $xwinnmr ? ? . . DNH 28 GLN H 28 GLN N -3.810 $xwinnmr ? ? . . DNH 29 ARG H 29 ARG N -9.279 $xwinnmr ? ? . . DNH 30 GLN H 30 GLN N 5.377 $xwinnmr ? ? . . DNH 31 TYR H 31 TYR N 5.419 $xwinnmr ? ? . . DNH 32 HIS H 32 HIS N -15.136 $xwinnmr ? ? . . DNH 34 ASP H 34 ASP N 1.314 $xwinnmr ? ? . . DNH 35 LYS H 35 LYS N 11.218 $xwinnmr ? ? . . DNH 36 PHE H 36 PHE N 14.637 $xwinnmr ? ? . . DNH 37 ALA H 37 ALA N -13.183 $xwinnmr ? ? . . DNH 40 SER H 40 SER N 1.157 $xwinnmr ? ? . . DNH 43 GLU H 43 GLU N 8.262 $xwinnmr ? ? . . DNH 45 LEU H 45 LEU N 4.209 $xwinnmr ? ? . . DNH 46 ALA H 46 ALA N 12.949 $xwinnmr ? ? . . DNH 47 ALA H 47 ALA N 5.652 $xwinnmr ? ? . . DNH 48 VAL H 48 VAL N -1.858 $xwinnmr ? ? . . DNH 49 GLN H 49 GLN N 11.326 $xwinnmr ? ? . . DNH 50 GLN H 50 GLN N 9.984 $xwinnmr ? ? . . DNH 51 SER H 51 SER N 1.300 $xwinnmr ? ? . . DNH 52 ALA H 52 ALA N -0.261 $xwinnmr ? ? . . DNH 53 THR H 53 THR N 11.649 $xwinnmr ? ? . . DNH 54 ILE H 54 ILE N 7.286 $xwinnmr ? ? . . DNH 55 ASN H 55 ASN N -4.546 $xwinnmr ? ? . . DNH 56 GLN H 56 GLN N 5.110 $xwinnmr ? ? . . DNH 58 TRP H 58 TRP N 3.036 $xwinnmr ? ? . . DNH 59 GLN H 59 GLN N -3.545 $xwinnmr ? ? . . DNH 60 THR H 60 THR N 11.606 $xwinnmr ? ? . . DNH 61 LEU H 61 LEU N 8.917 $xwinnmr ? ? . . DNH 62 ARG H 62 ARG N -6.730 $xwinnmr ? ? . . DNH 63 HIS H 63 HIS N -4.801 $xwinnmr ? ? . . DNH 69 GLU H 69 GLU N 8.015 $xwinnmr ? ? . . DNH 70 TYR H 70 TYR N -2.496 $xwinnmr ? ? . . DNH 71 LEU H 71 LEU N 3.017 $xwinnmr ? ? . . DNH 72 LEU H 72 LEU N 12.901 $xwinnmr ? ? . . DNH 73 SER H 73 SER N 0.625 $xwinnmr ? ? . . DNH 74 LEU H 74 LEU N -7.221 $xwinnmr ? ? . . DNH 75 HIS H 75 HIS N 15.868 $xwinnmr ? ? . . DNH 76 GLY H 76 GLY N 6.652 $xwinnmr ? ? . . DNH 77 PHE H 77 PHE N -13.278 $xwinnmr ? ? . . DNH 79 LEU H 79 LEU N -1.478 $xwinnmr ? ? . . DNH 80 ALA H 80 ALA N 13.512 $xwinnmr ? ? . . DNH 81 SER H 81 SER N -0.301 $xwinnmr ? ? . . DNH 85 THR H 85 THR N -1.775 $xwinnmr ? ? . . DNH 86 VAL H 86 VAL N 2.386 $xwinnmr ? ? . . DNH 91 PHE H 91 PHE N 8.429 $xwinnmr ? ? . . DNH 92 LEU H 92 LEU N 6.385 $xwinnmr ? ? . . DNH 93 MET H 93 MET N 7.815 $xwinnmr ? ? . . DNH 94 GLU H 94 GLU N 16.206 $xwinnmr ? ? . . DNH 95 GLN H 95 GLN N 7.411 $xwinnmr ? ? . . DNH 96 LEU H 96 LEU N 11.324 $xwinnmr ? ? . . DNH 97 GLU H 97 GLU N 11.464 $xwinnmr ? ? . . DNH 98 LEU H 98 LEU N 14.130 $xwinnmr ? ? . . DNH 99 ARG H 99 ARG N 6.271 $xwinnmr ? ? . . DNH 100 GLU H 100 GLU N 7.912 $xwinnmr ? ? . . DNH 101 GLU H 101 GLU N 17.837 $xwinnmr ? ? . . DNH 102 LEU H 102 LEU N 12.545 $xwinnmr ? ? . . DNH 103 ASP H 103 ASP N 7.994 $xwinnmr ? ? . . DNH 104 GLU H 104 GLU N 9.585 $xwinnmr ? ? . . DNH 105 ILE H 105 ILE N 15.755 $xwinnmr ? ? . . DNH 106 GLU H 106 GLU N 8.681 $xwinnmr ? ? . . DNH 107 GLN H 107 GLN N 7.588 $xwinnmr ? ? . . DNH 108 ALA H 108 ALA C 13.685 $xwinnmr ? ? . . DNH 109 LYS H 109 LYS C -0.686 $xwinnmr ? ? . . DNH 110 ASP H 110 ASP C -5.122 $xwinnmr ? ? . . DNH 111 GLU H 111 GLU C 14.594 $xwinnmr ? ? . . DNH 112 ALA H 112 ALA C 14.355 $xwinnmr ? ? . . DNH 113 ARG H 113 ARG C 7.335 $xwinnmr ? ? . . DNH 114 LEU H 114 LEU C 13.326 $xwinnmr ? ? . . DNH 115 GLU H 115 GLU C 16.948 $xwinnmr ? ? . . DNH 116 SER H 116 SER C 16.285 $xwinnmr ? ? . . DNH 117 PHE H 117 PHE C 12.739 $xwinnmr ? ? . . DNH 118 ILE H 118 ILE C 15.099 $xwinnmr ? ? . . DNH 120 ARG H 120 ARG C 11.958 $xwinnmr ? ? . . DNH 121 VAL H 121 VAL C 13.714 $xwinnmr ? ? . . DNH 122 LYS H 122 LYS C 14.396 $xwinnmr ? ? . . DNH 123 LYS H 123 LYS C 19.554 $xwinnmr ? ? . . DNH 124 MET H 124 MET C 13.974 $xwinnmr ? ? . . DNH 125 PHE H 125 PHE C 13.441 $xwinnmr ? ? . . DNH 126 ASP H 126 ASP C 16.828 $xwinnmr ? ? . . DNH 127 THR H 127 THR C 16.137 $xwinnmr ? ? . . DNH 128 ARG H 128 ARG C 12.998 $xwinnmr ? ? . . DNH 129 HIS H 129 HIS C 16.499 $xwinnmr ? ? . . DNH 130 GLN H 130 GLN C 19.931 $xwinnmr ? ? . . DNH 131 LEU H 131 LEU C 16.894 $xwinnmr ? ? . . DNH 132 MET H 132 MET C 16.102 $xwinnmr ? ? . . DNH 133 VAL H 133 VAL C 14.901 $xwinnmr ? ? . . DNH 134 GLU H 134 GLU C 20.443 $xwinnmr ? ? . . DNH 135 GLN H 135 GLN C 17.628 $xwinnmr ? ? . . DNH 136 LEU H 136 LEU C 11.484 $xwinnmr ? ? . . DNH 137 ASP H 137 ASP C 17.461 $xwinnmr ? ? . . DNH 138 ASN H 138 ASN C 17.469 $xwinnmr ? ? . . DNH 139 GLU H 139 GLU C 4.143 $xwinnmr ? ? . . DNH 140 THR H 140 THR C -6.321 $xwinnmr ? ? . . DNH 141 TRP H 141 TRP C 18.110 $xwinnmr ? ? . . DNH 142 ASP H 142 ASP C 8.627 $xwinnmr ? ? . . DNH 143 ALA H 143 ALA C 9.556 $xwinnmr ? ? . . DNH 144 ALA H 144 ALA C 18.324 $xwinnmr ? ? . . DNH 145 ALA H 145 ALA C 13.111 $xwinnmr ? ? . . DNH 146 ASP H 146 ASP C 5.432 $xwinnmr ? ? . . DNH 147 THR H 147 THR C 12.760 $xwinnmr ? ? . . DNH 148 VAL H 148 VAL C 15.666 $xwinnmr ? ? . . DNH 149 ARG H 149 ARG C 11.086 $xwinnmr ? ? . . DNH 150 LYS H 150 LYS C 8.577 $xwinnmr ? ? . . DNH 151 LEU H 151 LEU C 14.551 $xwinnmr ? ? . . DNH 152 ARG H 152 ARG C 9.362 $xwinnmr ? ? . . DNH 153 PHE H 153 PHE C 8.633 $xwinnmr ? ? . . DNH 154 LEU H 154 LEU C 13.150 $xwinnmr ? ? . . DNH 155 ASP H 155 ASP C 11.273 $xwinnmr ? ? . . DNH 156 LYS H 156 LYS C 4.906 $xwinnmr ? ? . . DNH 157 LEU H 157 LEU C 10.959 $xwinnmr ? ? . . DNH 158 ARG H 158 ARG C 16.453 $xwinnmr ? ? . . DNH 159 SER H 159 SER C 9.584 $xwinnmr ? ? . . DNH 160 SER H 160 SER C 7.971 $xwinnmr ? ? . . DNH 161 ALA H 161 ALA C 12.292 $xwinnmr ? ? . . DNH 162 GLU H 162 GLU C 13.313 $xwinnmr ? ? . . DNH 163 GLN H 163 GLN C 4.864 $xwinnmr ? ? . . DNH 164 LEU H 164 LEU C 9.343 $xwinnmr ? ? . . DNH 165 GLU H 165 GLU C 15.280 $xwinnmr ? ? . . DNH 166 GLU H 166 GLU C 8.246 $xwinnmr ? ? . . DNH 167 LYS H 167 LYS C 7.074 $xwinnmr ? ? . . DNH 168 LEU H 168 LEU C 9.289 $xwinnmr ? ? . . DNH 169 LEU H 169 LEU C 10.784 $xwinnmr ? ? . . DNH 170 ASP H 170 ASP C -1.210 $xwinnmr ? ? . . DNH 171 PHE H 171 PHE C -2.017 $xwinnmr ? ? . . stop_ _Details 'one-bond backbone H-N couplings' _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_2 $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 DHACA 2 ASP HA 2 ASP CA -17.470 $NMRPipe ? ? . . DHACA 3 TYR HA 3 TYR CA 20.687 $xwinnmr ? ? . . DHACA 4 PHE HA 4 PHE CA -4.802 $xwinnmr ? ? . . DHACA 6 LEU HA 6 LEU CA 32.065 $xwinnmr ? ? . . DHACA 7 PHE HA 7 PHE CA 15.974 $xwinnmr ? ? . . DHACA 10 PRO HA 10 PRO CA 12.821 $xwinnmr ? ? . . DHACA 11 ALA HA 11 ALA CA 16.277 $xwinnmr ? ? . . DHACA 13 TYR HA 13 TYR CA -26.159 $xwinnmr ? ? . . DHACA 14 GLN HA 14 GLN CA 32.448 $xwinnmr ? ? . . DHACA 18 GLN HA 18 GLN CA 2.722 $xwinnmr ? ? . . DHACA 19 ALA HA 19 ALA CA 4.872 $xwinnmr ? ? . . DHACA 20 LEU HA 20 LEU CA 26.719 $xwinnmr ? ? . . DHACA 21 SER HA 21 SER CA -44.707 $xwinnmr ? ? . . DHACA 22 LEU HA 22 LEU CA 11.892 $xwinnmr ? ? . . DHACA 23 ARG HA 23 ARG CA 24.648 $xwinnmr ? ? . . DHACA 24 PHE HA 24 PHE CA -19.949 $xwinnmr ? ? . . DHACA 25 GLN HA 25 GLN CA -19.401 $xwinnmr ? ? . . DHACA 26 ASP HA 26 ASP CA 6.664 $xwinnmr ? ? . . DHACA 27 LEU HA 27 LEU CA 42.142 $xwinnmr ? ? . . DHACA 28 GLN HA 28 GLN CA -45.170 $xwinnmr ? ? . . DHACA 29 ARG HA 29 ARG CA 3.870 $xwinnmr ? ? . . DHACA 30 GLN HA 30 GLN CA 13.185 $xwinnmr ? ? . . DHACA 31 TYR HA 31 TYR CA 24.464 $xwinnmr ? ? . . DHACA 34 ASP HA 34 ASP CA -19.508 $xwinnmr ? ? . . DHACA 35 LYS HA 35 LYS CA -0.988 $xwinnmr ? ? . . DHACA 36 PHE HA 36 PHE CA 24.323 $xwinnmr ? ? . . DHACA 38 SER HA 38 SER CA -8.128 $xwinnmr ? ? . . DHACA 43 GLU HA 43 GLU CA 7.547 $xwinnmr ? ? . . DHACA 44 GLN HA 44 GLN CA -42.309 $xwinnmr ? ? . . DHACA 45 LEU HA 45 LEU CA 29.956 $xwinnmr ? ? . . DHACA 46 ALA HA 46 ALA CA 3.403 $xwinnmr ? ? . . DHACA 47 ALA HA 47 ALA CA -10.639 $xwinnmr ? ? . . DHACA 48 VAL HA 48 VAL CA -18.155 $xwinnmr ? ? . . DHACA 49 GLN HA 49 GLN CA 28.901 $xwinnmr ? ? . . DHACA 50 GLN HA 50 GLN CA 9.375 $xwinnmr ? ? . . DHACA 52 ALA HA 52 ALA CA 19.259 $xwinnmr ? ? . . DHACA 53 THR HA 53 THR CA 13.567 $xwinnmr ? ? . . DHACA 55 ASN HA 55 ASN CA -49.664 $xwinnmr ? ? . . DHACA 56 GLN HA 56 GLN CA 38.875 $xwinnmr ? ? . . DHACA 57 ALA HA 57 ALA CA 6.296 $xwinnmr ? ? . . DHACA 58 TRP HA 58 TRP CA -22.945 $xwinnmr ? ? . . DHACA 59 GLN HA 59 GLN CA -16.704 $xwinnmr ? ? . . DHACA 60 THR HA 60 THR CA 26.843 $xwinnmr ? ? . . DHACA 61 LEU HA 61 LEU CA 4.790 $xwinnmr ? ? . . DHACA 62 ARG HA 62 ARG CA -36.329 $xwinnmr ? ? . . DHACA 68 ALA HA 68 ALA CA 12.730 $xwinnmr ? ? . . DHACA 69 GLU HA 69 GLU CA 5.309 $xwinnmr ? ? . . DHACA 70 TYR HA 70 TYR CA -49.099 $xwinnmr ? ? . . DHACA 71 LEU HA 71 LEU CA 38.341 $xwinnmr ? ? . . DHACA 73 SER HA 73 SER CA -26.938 $xwinnmr ? ? . . DHACA 74 LEU HA 74 LEU CA -17.598 $xwinnmr ? ? . . DHACA 75 HIS HA 75 HIS CA 38.658 $xwinnmr ? ? . . DHACA 77 PHE HA 77 PHE CA -17.580 $xwinnmr ? ? . . DHACA 78 ASP HA 78 ASP CA -6.406 $xwinnmr ? ? . . DHACA 79 LEU HA 79 LEU CA 3.076 $xwinnmr ? ? . . DHACA 80 ALA HA 80 ALA CA 20.256 $xwinnmr ? ? . . DHACA 81 SER HA 81 SER CA -10.031 $xwinnmr ? ? . . DHACA 82 GLU HA 82 GLU CA -11.902 $xwinnmr ? ? . . DHACA 84 HIS HA 84 HIS CA -1.505 $xwinnmr ? ? . . DHACA 85 THR HA 85 THR CA 1.720 $xwinnmr ? ? . . DHACA 92 LEU HA 92 LEU CA 9.086 $xwinnmr ? ? . . DHACA 93 MET HA 93 MET CA -15.137 $xwinnmr ? ? . . DHACA 94 GLU HA 94 GLU CA 26.078 $xwinnmr ? ? . . DHACA 95 GLN HA 95 GLN CA -23.762 $xwinnmr ? ? . . DHACA 97 GLU HA 97 GLU CA 21.828 $xwinnmr ? ? . . DHACA 98 LEU HA 98 LEU CA -8.043 $xwinnmr ? ? . . DHACA 99 ARG HA 99 ARG CA -0.505 $xwinnmr ? ? . . DHACA 100 GLU HA 100 GLU CA -22.654 $xwinnmr ? ? . . DHACA 103 ASP HA 103 ASP CA 7.708 $xwinnmr ? ? . . DHACA 104 GLU HA 104 GLU CA -7.947 $xwinnmr ? ? . . DHACA 105 ILE HA 105 ILE CA 11.057 $xwinnmr ? ? . . DHACA 106 GLU HA 106 GLU CA -11.820 $xwinnmr ? ? . . DHACA 107 GLN HA 107 GLN CA -9.411 $xwinnmr ? ? . . DHACA 108 ALA HA 108 ALA CA 27.422 $xwinnmr ? ? . . DHACA 109 LYS HA 109 LYS CA 34.379 $xwinnmr ? ? . . DHACA 110 ASP HA 110 ASP CA 17.611 $xwinnmr ? ? . . DHACA 111 GLU HA 111 GLU CA 7.514 $xwinnmr ? ? . . DHACA 112 ALA HA 112 ALA CA -1.492 $xwinnmr ? ? . . DHACA 113 ARG HA 113 ARG CA -20.226 $xwinnmr ? ? . . DHACA 115 GLU HA 115 GLU CA 27.700 $xwinnmr ? ? . . DHACA 116 SER HA 116 SER CA -25.734 $xwinnmr ? ? . . DHACA 117 PHE HA 117 PHE CA 9.419 $xwinnmr ? ? . . DHACA 118 ILE HA 118 ILE CA -16.816 $xwinnmr ? ? . . DHACA 119 LYS HA 119 LYS CA 25.739 $xwinnmr ? ? . . DHACA 120 ARG HA 120 ARG CA -27.032 $xwinnmr ? ? . . DHACA 121 VAL HA 121 VAL CA 4.395 $xwinnmr ? ? . . DHACA 122 LYS HA 122 LYS CA 3.056 $xwinnmr ? ? . . DHACA 124 MET HA 124 MET CA -0.124 $xwinnmr ? ? . . DHACA 125 PHE HA 125 PHE CA -25.009 $xwinnmr ? ? . . DHACA 126 ASP HA 126 ASP CA 30.648 $xwinnmr ? ? . . DHACA 127 THR HA 127 THR CA -31.828 $xwinnmr ? ? . . DHACA 128 ARG HA 128 ARG CA 7.846 $xwinnmr ? ? . . DHACA 129 HIS HA 129 HIS CA -26.034 $xwinnmr ? ? . . DHACA 130 GLN HA 130 GLN CA 21.530 $xwinnmr ? ? . . DHACA 132 MET HA 132 MET CA -15.242 $xwinnmr ? ? . . DHACA 133 VAL HA 133 VAL CA 4.227 $xwinnmr ? ? . . DHACA 134 GLU HA 134 GLU CA -1.288 $xwinnmr ? ? . . DHACA 135 GLN HA 135 GLN CA 9.301 $xwinnmr ? ? . . DHACA 136 LEU HA 136 LEU CA -33.961 $xwinnmr ? ? . . DHACA 137 ASP HA 137 ASP CA 27.100 $xwinnmr ? ? . . DHACA 138 ASN HA 138 ASN CA 0.984 $xwinnmr ? ? . . DHACA 139 GLU HA 139 GLU CA 2.857 $xwinnmr ? ? . . DHACA 140 THR HA 140 THR CA 12.602 $xwinnmr ? ? . . DHACA 141 TRP HA 141 TRP CA -7.306 $xwinnmr ? ? . . DHACA 142 ASP HA 142 ASP CA -23.150 $xwinnmr ? ? . . DHACA 143 ALA HA 143 ALA CA 4.705 $xwinnmr ? ? . . DHACA 144 ALA HA 144 ALA CA -1.051 $xwinnmr ? ? . . DHACA 145 ALA HA 145 ALA CA 7.256 $xwinnmr ? ? . . DHACA 146 ASP HA 146 ASP CA -37.586 $xwinnmr ? ? . . DHACA 148 VAL HA 148 VAL CA -21.406 $xwinnmr ? ? . . DHACA 149 ARG HA 149 ARG CA -1.902 $xwinnmr ? ? . . DHACA 150 LYS HA 150 LYS CA -2.526 $xwinnmr ? ? . . DHACA 151 LEU HA 151 LEU CA 13.682 $xwinnmr ? ? . . DHACA 152 ARG HA 152 ARG CA -1.961 $xwinnmr ? ? . . DHACA 153 PHE HA 153 PHE CA -25.471 $xwinnmr ? ? . . DHACA 154 LEU HA 154 LEU CA 36.431 $xwinnmr ? ? . . DHACA 155 ASP HA 155 ASP CA -40.022 $xwinnmr ? ? . . DHACA 156 LYS HA 156 LYS CA 11.473 $xwinnmr ? ? . . DHACA 157 LEU HA 157 LEU CA -13.162 $xwinnmr ? ? . . DHACA 158 ARG HA 158 ARG CA 20.198 $xwinnmr ? ? . . DHACA 159 SER HA 159 SER CA -7.991 $xwinnmr ? ? . . DHACA 160 SER HA 160 SER CA -6.916 $xwinnmr ? ? . . DHACA 161 ALA HA 161 ALA CA 19.018 $xwinnmr ? ? . . DHACA 162 GLU HA 162 GLU CA -12.903 $xwinnmr ? ? . . DHACA 163 GLN HA 163 GLN CA 3.138 $xwinnmr ? ? . . DHACA 164 LEU HA 164 LEU CA -19.575 $xwinnmr ? ? . . DHACA 165 GLU HA 165 GLU CA 32.106 $xwinnmr ? ? . . DHACA 166 GLU HA 166 GLU CA -33.027 $xwinnmr ? ? . . DHACA 168 LEU HA 168 LEU CA -6.083 $xwinnmr ? ? . . DHACA 169 LEU HA 169 LEU CA 8.121 $xwinnmr ? ? . . DHACA 170 ASP HA 170 ASP CA -10.175 $xwinnmr ? ? . . stop_ _Details 'one-bond Halpha-Calpha couplings' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details 'Two sets of T1 data sets were acquired, one month apart, on the same sample and at the same magnetic field strength for the purpose of error estimation.' loop_ _Software_label $NMRPipe $SPARKY $VNMR stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name HscB _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 TYR N 0.968 0.021 2 4 PHE N 0.990 0.022 3 5 THR N 0.955 0.026 4 6 LEU N 0.979 0.016 5 7 PHE N 1.138 0.009 6 8 GLY N 0.953 0.006 7 9 LEU N 1.071 0.024 8 11 ALA N 1.014 0.033 9 13 TYR N 1.078 0.008 10 14 GLN N 0.981 0.020 11 15 LEU N 1.099 0.017 12 19 ALA N 1.037 0.026 13 21 SER N 1.003 0.013 14 22 LEU N 1.062 0.023 15 24 PHE N 1.111 0.029 16 25 GLN N 1.073 0.014 17 26 ASP N 1.140 0.020 18 27 LEU N 1.184 0.011 19 28 GLN N 1.120 0.031 20 29 ARG N 1.028 0.033 21 32 HIS N 0.831 0.010 22 34 ASP N 0.854 0.068 23 35 LYS N 0.869 0.047 24 36 PHE N 0.891 0.030 25 37 ALA N 0.714 0.028 26 39 GLY N 0.749 0.020 27 40 SER N 0.729 0.031 28 46 ALA N 1.016 0.063 29 47 ALA N 0.968 0.018 30 48 VAL N 0.965 0.023 31 50 GLN N 0.970 0.021 32 51 SER N 0.896 0.029 33 52 ALA N 0.905 0.020 34 53 THR N 1.005 0.047 35 54 ILE N 1.075 0.016 36 55 ASN N 1.055 0.034 37 56 GLN N 1.094 0.010 38 58 TRP N 1.099 0.013 39 59 GLN N 1.093 0.006 40 60 THR N 1.183 0.028 41 61 LEU N 1.092 0.010 42 62 ARG N 1.006 0.018 43 69 GLU N 0.984 0.019 44 70 TYR N 0.964 0.011 45 71 LEU N 1.063 0.019 46 72 LEU N 1.032 0.015 47 74 LEU N 0.929 0.022 48 75 HIS N 1.037 0.023 49 76 GLY N 0.868 0.040 50 78 ASP N 0.839 0.056 51 79 LEU N 0.843 0.032 52 81 SER N 0.737 0.016 53 82 GLU N 0.691 0.020 54 86 VAL N 0.658 0.007 55 90 ALA N 0.840 0.050 56 92 LEU N 0.912 0.016 57 93 MET N 0.930 0.040 58 95 GLN N 1.024 0.012 59 96 LEU N 1.042 0.023 60 98 LEU N 1.042 0.021 61 100 GLU N 1.038 0.012 62 101 GLU N 1.073 0.015 63 102 LEU N 1.092 0.012 64 103 ASP N 1.022 0.013 65 104 GLU N 1.075 0.015 66 105 ILE N 1.100 0.027 67 107 GLN N 1.090 0.006 68 108 ALA N 1.132 0.016 69 109 LYS N 1.071 0.021 70 110 ASP N 1.061 0.018 71 111 GLU N 1.094 0.031 72 112 ALA N 1.111 0.025 73 116 SER N 1.141 0.028 74 117 PHE N 1.035 0.016 75 118 ILE N 1.052 0.029 76 120 ARG N 1.115 0.017 77 122 LYS N 1.126 0.011 78 125 PHE N 1.103 0.026 79 126 ASP N 1.105 0.017 80 127 THR N 1.055 0.011 81 128 ARG N 1.048 0.013 82 129 HIS N 1.084 0.030 83 130 GLN N 1.185 0.023 84 131 LEU N 1.169 0.014 85 133 VAL N 1.156 0.024 86 134 GLU N 1.216 0.025 87 136 LEU N 1.143 0.021 88 137 ASP N 1.156 0.033 89 138 ASN N 1.221 0.016 90 140 THR N 1.000 0.008 91 141 TRP N 1.146 0.015 92 142 ASP N 0.992 0.026 93 143 ALA N 1.145 0.022 94 144 ALA N 1.105 0.009 95 145 ALA N 1.036 0.008 96 146 ASP N 1.057 0.039 97 147 THR N 1.044 0.026 98 148 VAL N 1.035 0.018 99 150 LYS N 1.070 0.021 100 151 LEU N 1.046 0.013 101 152 ARG N 1.004 0.016 102 153 PHE N 1.041 0.021 103 155 ASP N 1.035 0.029 104 156 LYS N 1.019 0.017 105 157 LEU N 1.058 0.021 106 158 ARG N 1.045 0.010 107 159 SER N 1.027 0.017 108 161 ALA N 1.014 0.028 109 162 GLU N 1.101 0.010 110 163 GLN N 1.039 0.016 111 166 GLU N 1.054 0.003 112 167 LYS N 0.983 0.018 113 169 LEU N 0.867 0.007 114 171 PHE N 0.964 0.034 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details 'Two sets of T1 data sets were acquired, one month apart, on the same sample and at the same magnetic field strength for the purpose of error estimation.' loop_ _Software_label $NMRPipe $SPARKY $VNMR stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name HscB _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 TYR N 0.925 0.046 2 4 PHE N 0.890 0.023 3 5 THR N 0.952 0.036 4 6 LEU N 0.983 0.028 5 7 PHE N 1.129 0.020 6 8 GLY N 0.940 0.007 7 9 LEU N 1.033 0.028 8 11 ALA N 1.000 0.020 9 13 TYR N 0.953 0.030 10 14 GLN N 0.976 0.018 11 15 LEU N 1.078 0.054 12 19 ALA N 1.032 0.024 13 21 SER N 0.978 0.038 14 22 LEU N 1.046 0.028 15 24 PHE N 1.095 0.028 16 25 GLN N 1.066 0.020 17 26 ASP N 1.138 0.024 18 27 LEU N 1.147 0.019 19 28 GLN N 1.102 0.011 20 29 ARG N 1.039 0.008 21 32 HIS N 0.812 0.032 22 34 ASP N 0.877 0.018 23 35 LYS N 0.866 0.033 24 36 PHE N 0.872 0.025 25 37 ALA N 0.700 0.024 26 39 GLY N 0.687 0.042 27 40 SER N 0.698 0.036 28 46 ALA N 1.006 0.035 29 47 ALA N 0.961 0.011 30 48 VAL N 0.964 0.021 31 50 GLN N 0.930 0.044 32 51 SER N 0.896 0.050 33 52 ALA N 0.874 0.052 34 53 THR N 0.984 0.037 35 54 ILE N 1.064 0.031 36 55 ASN N 1.034 0.024 37 56 GLN N 1.088 0.029 38 58 TRP N 1.093 0.028 39 59 GLN N 1.092 0.022 40 60 THR N 1.123 0.029 41 61 LEU N 1.096 0.040 42 62 ARG N 0.977 0.023 43 69 GLU N 1.008 0.017 44 70 TYR N 0.958 0.029 45 71 LEU N 1.077 0.015 46 72 LEU N 1.005 0.024 47 74 LEU N 0.952 0.052 48 75 HIS N 1.019 0.044 49 76 GLY N 0.870 0.045 50 78 ASP N 0.733 0.036 51 79 LEU N 0.854 0.033 52 81 SER N 0.703 0.020 53 82 GLU N 0.677 0.038 54 86 VAL N 0.605 0.020 55 90 ALA N 0.774 0.028 56 92 LEU N 0.886 0.020 57 93 MET N 0.931 0.013 58 95 GLN N 1.013 0.010 59 96 LEU N 1.029 0.017 60 98 LEU N 1.027 0.028 61 100 GLU N 1.016 0.017 62 101 GLU N 1.084 0.040 63 102 LEU N 1.063 0.017 64 103 ASP N 1.042 0.034 65 104 GLU N 1.087 0.021 66 105 ILE N 1.071 0.035 67 107 GLN N 1.094 0.022 68 108 ALA N 1.124 0.011 69 109 LYS N 1.067 0.008 70 110 ASP N 1.065 0.004 71 111 GLU N 1.111 0.026 72 112 ALA N 1.128 0.017 73 116 SER N 1.112 0.036 74 117 PHE N 1.033 0.012 75 118 ILE N 1.047 0.018 76 120 ARG N 1.086 0.015 77 122 LYS N 1.135 0.016 78 125 PHE N 1.080 0.033 79 126 ASP N 1.121 0.019 80 127 THR N 1.031 0.034 81 128 ARG N 1.026 0.031 82 129 HIS N 1.049 0.028 83 130 GLN N 1.145 0.037 84 131 LEU N 1.154 0.010 85 133 VAL N 1.149 0.018 86 134 GLU N 1.207 0.021 87 136 LEU N 1.100 0.031 88 137 ASP N 1.194 0.012 89 138 ASN N 1.209 0.028 90 140 THR N 1.012 0.014 91 141 TRP N 1.140 0.041 92 142 ASP N 0.996 0.031 93 143 ALA N 1.166 0.015 94 144 ALA N 1.095 0.015 95 145 ALA N 1.040 0.028 96 146 ASP N 1.048 0.029 97 147 THR N 1.074 0.020 98 148 VAL N 1.052 0.026 99 150 LYS N 0.991 0.045 100 151 LEU N 1.029 0.023 101 152 ARG N 1.009 0.016 102 153 PHE N 1.002 0.013 103 155 ASP N 1.024 0.026 104 156 LYS N 1.026 0.016 105 157 LEU N 1.057 0.021 106 158 ARG N 1.030 0.005 107 159 SER N 1.021 0.023 108 161 ALA N 0.999 0.007 109 162 GLU N 1.063 0.018 110 163 GLN N 1.045 0.022 111 166 GLU N 1.056 0.017 112 167 LYS N 0.979 0.012 113 169 LEU N 0.866 0.010 114 171 PHE N 0.965 0.013 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'Two sets of T2 data sets were acquired, one month apart, on the same sample and at the same magnetic field strength for the purpose of error estimation.' loop_ _Software_label $NMRPipe $SPARKY $VNMR stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name HscB _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 TYR N 0.033 0.001 . . 2 4 PHE N 0.042 0.000 . . 3 5 THR N 0.039 0.001 . . 4 6 LEU N 0.040 0.002 . . 5 7 PHE N 0.040 0.001 . . 6 8 GLY N 0.044 0.000 . . 7 9 LEU N 0.080 0.007 . . 8 11 ALA N 0.044 0.000 . . 9 13 TYR N 0.041 0.001 . . 10 14 GLN N 0.040 0.001 . . 11 15 LEU N 0.051 0.000 . . 12 19 ALA N 0.041 0.000 . . 13 21 SER N 0.042 0.000 . . 14 22 LEU N 0.042 0.000 . . 15 24 PHE N 0.037 0.001 . . 16 25 GLN N 0.040 0.001 . . 17 26 ASP N 0.038 0.000 . . 18 27 LEU N 0.040 0.000 . . 19 28 GLN N 0.040 0.000 . . 20 29 ARG N 0.043 0.000 . . 21 32 HIS N 0.057 0.000 . . 22 34 ASP N 0.046 0.002 . . 23 35 LYS N 0.043 0.001 . . 24 36 PHE N 0.050 0.000 . . 25 37 ALA N 0.062 0.001 . . 26 39 GLY N 0.062 0.001 . . 27 40 SER N 0.065 0.000 . . 28 46 ALA N 0.040 0.000 . . 29 47 ALA N 0.043 0.000 . . 30 48 VAL N 0.047 0.001 . . 31 50 GLN N 0.039 0.001 . . 32 51 SER N 0.043 0.000 . . 33 52 ALA N 0.040 0.000 . . 34 53 THR N 0.036 0.000 . . 35 54 ILE N 0.040 0.000 . . 36 55 ASN N 0.038 0.000 . . 37 56 GLN N 0.040 0.000 . . 38 58 TRP N 0.038 0.000 . . 39 59 GLN N 0.039 0.001 . . 40 60 THR N 0.037 0.002 . . 41 61 LEU N 0.035 0.001 . . 42 62 ARG N 0.034 0.000 . . 43 69 GLU N 0.040 0.001 . . 44 70 TYR N 0.038 0.001 . . 45 71 LEU N 0.043 0.001 . . 46 72 LEU N 0.040 0.001 . . 47 74 LEU N 0.040 0.001 . . 48 75 HIS N 0.042 0.001 . . 49 76 GLY N 0.043 0.001 . . 50 78 ASP N 0.069 0.003 . . 51 79 LEU N 0.054 0.001 . . 52 81 SER N 0.070 0.001 . . 53 82 GLU N 0.078 0.003 . . 54 86 VAL N 0.077 0.001 . . 55 90 ALA N 0.044 0.001 . . 56 92 LEU N 0.039 0.001 . . 57 93 MET N 0.043 0.000 . . 58 95 GLN N 0.042 0.001 . . 59 96 LEU N 0.036 0.001 . . 60 98 LEU N 0.040 0.001 . . 61 100 GLU N 0.039 0.000 . . 62 101 GLU N 0.043 0.000 . . 63 102 LEU N 0.042 0.001 . . 64 103 ASP N 0.041 0.000 . . 65 104 GLU N 0.041 0.000 . . 66 105 ILE N 0.045 0.001 . . 67 107 GLN N 0.040 0.000 . . 68 108 ALA N 0.040 0.000 . . 69 109 LYS N 0.041 0.000 . . 70 110 ASP N 0.046 0.000 . . 71 111 GLU N 0.043 0.001 . . 72 112 ALA N 0.040 0.000 . . 73 116 SER N 0.039 0.000 . . 74 117 PHE N 0.039 0.000 . . 75 118 ILE N 0.037 0.001 . . 76 120 ARG N 0.042 0.000 . . 77 122 LYS N 0.037 0.001 . . 78 125 PHE N 0.039 0.001 . . 79 126 ASP N 0.036 0.000 . . 80 127 THR N 0.037 0.000 . . 81 128 ARG N 0.042 0.001 . . 82 129 HIS N 0.035 0.000 . . 83 130 GLN N 0.036 0.001 . . 84 131 LEU N 0.036 0.001 . . 85 133 VAL N 0.037 0.001 . . 86 134 GLU N 0.035 0.000 . . 87 136 LEU N 0.038 0.001 . . 88 137 ASP N 0.039 0.000 . . 89 138 ASN N 0.039 0.000 . . 90 140 THR N 0.044 0.000 . . 91 141 TRP N 0.039 0.000 . . 92 142 ASP N 0.043 0.000 . . 93 143 ALA N 0.042 0.001 . . 94 144 ALA N 0.036 0.001 . . 95 145 ALA N 0.039 0.001 . . 96 146 ASP N 0.040 0.000 . . 97 147 THR N 0.038 0.001 . . 98 148 VAL N 0.041 0.000 . . 99 150 LYS N 0.038 0.001 . . 100 151 LEU N 0.041 0.001 . . 101 152 ARG N 0.039 0.001 . . 102 153 PHE N 0.039 0.001 . . 103 155 ASP N 0.038 0.001 . . 104 156 LYS N 0.042 0.001 . . 105 157 LEU N 0.043 0.000 . . 106 158 ARG N 0.040 0.000 . . 107 159 SER N 0.042 0.001 . . 108 161 ALA N 0.041 0.001 . . 109 162 GLU N 0.039 0.001 . . 110 163 GLN N 0.042 0.000 . . 111 166 GLU N 0.045 0.000 . . 112 167 LYS N 0.052 0.000 . . 113 169 LEU N 0.060 0.000 . . 114 171 PHE N 0.294 0.012 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details 'Two sets of T2 data sets were acquired, one month apart, on the same sample and at the same magnetic field strength for the purpose of error estimation.' loop_ _Software_label $NMRPipe $SPARKY $VNMR stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name HscB _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 TYR N 0.037 0.002 . . 2 4 PHE N 0.042 0.001 . . 3 5 THR N 0.039 0.001 . . 4 6 LEU N 0.039 0.002 . . 5 7 PHE N 0.039 0.001 . . 6 8 GLY N 0.043 0.001 . . 7 9 LEU N 0.078 0.005 . . 8 11 ALA N 0.044 0.001 . . 9 13 TYR N 0.042 0.001 . . 10 14 GLN N 0.040 0.001 . . 11 15 LEU N 0.049 0.000 . . 12 19 ALA N 0.042 0.001 . . 13 21 SER N 0.041 0.001 . . 14 22 LEU N 0.040 0.000 . . 15 24 PHE N 0.039 0.001 . . 16 25 GLN N 0.038 0.000 . . 17 26 ASP N 0.038 0.000 . . 18 27 LEU N 0.040 0.000 . . 19 28 GLN N 0.040 0.000 . . 20 29 ARG N 0.043 0.000 . . 21 32 HIS N 0.056 0.001 . . 22 34 ASP N 0.044 0.001 . . 23 35 LYS N 0.042 0.001 . . 24 36 PHE N 0.049 0.000 . . 25 37 ALA N 0.061 0.002 . . 26 39 GLY N 0.058 0.001 . . 27 40 SER N 0.061 0.002 . . 28 46 ALA N 0.040 0.000 . . 29 47 ALA N 0.042 0.000 . . 30 48 VAL N 0.048 0.000 . . 31 50 GLN N 0.039 0.000 . . 32 51 SER N 0.041 0.001 . . 33 52 ALA N 0.040 0.002 . . 34 53 THR N 0.036 0.000 . . 35 54 ILE N 0.039 0.000 . . 36 55 ASN N 0.036 0.001 . . 37 56 GLN N 0.040 0.000 . . 38 58 TRP N 0.037 0.001 . . 39 59 GLN N 0.038 0.000 . . 40 60 THR N 0.038 0.002 . . 41 61 LEU N 0.033 0.001 . . 42 62 ARG N 0.033 0.001 . . 43 69 GLU N 0.040 0.001 . . 44 70 TYR N 0.039 0.000 . . 45 71 LEU N 0.040 0.001 . . 46 72 LEU N 0.039 0.001 . . 47 74 LEU N 0.040 0.002 . . 48 75 HIS N 0.040 0.001 . . 49 76 GLY N 0.042 0.001 . . 50 78 ASP N 0.073 0.003 . . 51 79 LEU N 0.054 0.001 . . 52 81 SER N 0.068 0.001 . . 53 82 GLU N 0.073 0.007 . . 54 86 VAL N 0.079 0.002 . . 55 90 ALA N 0.044 0.001 . . 56 92 LEU N 0.043 0.001 . . 57 93 MET N 0.040 0.001 . . 58 95 GLN N 0.041 0.000 . . 59 96 LEU N 0.036 0.002 . . 60 98 LEU N 0.040 0.001 . . 61 100 GLU N 0.039 0.000 . . 62 101 GLU N 0.042 0.000 . . 63 102 LEU N 0.040 0.001 . . 64 103 ASP N 0.041 0.000 . . 65 104 GLU N 0.041 0.000 . . 66 105 ILE N 0.042 0.001 . . 67 107 GLN N 0.040 0.001 . . 68 108 ALA N 0.039 0.001 . . 69 109 LYS N 0.042 0.000 . . 70 110 ASP N 0.046 0.000 . . 71 111 GLU N 0.043 0.000 . . 72 112 ALA N 0.040 0.000 . . 73 116 SER N 0.038 0.000 . . 74 117 PHE N 0.040 0.001 . . 75 118 ILE N 0.039 0.000 . . 76 120 ARG N 0.041 0.000 . . 77 122 LYS N 0.039 0.001 . . 78 125 PHE N 0.039 0.001 . . 79 126 ASP N 0.036 0.000 . . 80 127 THR N 0.037 0.000 . . 81 128 ARG N 0.042 0.000 . . 82 129 HIS N 0.036 0.001 . . 83 130 GLN N 0.035 0.001 . . 84 131 LEU N 0.035 0.000 . . 85 133 VAL N 0.035 0.001 . . 86 134 GLU N 0.034 0.000 . . 87 136 LEU N 0.036 0.000 . . 88 137 ASP N 0.038 0.000 . . 89 138 ASN N 0.038 0.000 . . 90 140 THR N 0.043 0.000 . . 91 141 TRP N 0.039 0.001 . . 92 142 ASP N 0.043 0.000 . . 93 143 ALA N 0.041 0.000 . . 94 144 ALA N 0.036 0.000 . . 95 145 ALA N 0.038 0.001 . . 96 146 ASP N 0.039 0.000 . . 97 147 THR N 0.038 0.001 . . 98 148 VAL N 0.039 0.000 . . 99 150 LYS N 0.039 0.000 . . 100 151 LEU N 0.040 0.001 . . 101 152 ARG N 0.039 0.000 . . 102 153 PHE N 0.039 0.001 . . 103 155 ASP N 0.039 0.000 . . 104 156 LYS N 0.040 0.000 . . 105 157 LEU N 0.043 0.001 . . 106 158 ARG N 0.038 0.000 . . 107 159 SER N 0.042 0.000 . . 108 161 ALA N 0.041 0.002 . . 109 162 GLU N 0.038 0.000 . . 110 163 GLN N 0.041 0.000 . . 111 166 GLU N 0.044 0.000 . . 112 167 LYS N 0.051 0.000 . . 113 169 LEU N 0.058 0.000 . . 114 171 PHE N 0.306 0.008 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details 'Two sets of heteronuclear NOE data sets were acquired, one month apart, on the same sample and at the same magnetic field strength for the purpose of error estimation.' loop_ _Software_label $NMRPipe $SPARKY $VNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name HscB _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 TYR 0.860 . 4 PHE 0.870 . 5 THR 0.856 . 6 LEU 0.839 . 7 PHE 0.866 . 8 GLY 0.809 . 9 LEU 0.756 . 11 ALA 0.812 . 13 TYR 0.782 . 14 GLN 0.802 . 15 LEU 0.518 . 19 ALA 0.782 . 21 SER 0.824 . 22 LEU 0.818 . 24 PHE 0.805 . 25 GLN 0.844 . 26 ASP 0.792 . 27 LEU 0.793 . 28 GLN 0.738 . 29 ARG 0.747 . 32 HIS 0.620 . 34 ASP 0.672 . 35 LYS 0.559 . 36 PHE 0.496 . 37 ALA 0.613 . 39 GLY 0.471 . 40 SER 0.494 . 46 ALA 0.684 . 47 ALA 0.716 . 48 VAL 0.598 . 50 GLN 0.740 . 51 SER 0.836 . 52 ALA 0.804 . 53 THR 0.838 . 54 ILE 0.842 . 55 ASN 0.807 . 56 GLN 0.744 . 58 TRP 0.781 . 59 GLN 0.825 . 60 THR 0.817 . 61 LEU 0.798 . 62 ARG 0.867 . 69 GLU 0.850 . 70 TYR 0.840 . 71 LEU 0.864 . 72 LEU 0.895 . 74 LEU 0.832 . 75 HIS 0.845 . 76 GLY 0.821 . 78 ASP 0.476 . 79 LEU 0.577 . 81 SER 0.579 . 82 GLU 0.440 . 85 THR 0.490 . 86 VAL 0.541 . 90 ALA 0.807 . 92 LEU 0.805 . 93 MET 0.779 . 95 GLN 0.802 . 96 LEU 0.790 . 98 LEU 0.765 . 100 GLU 0.731 . 101 GLU 0.811 . 102 LEU 0.846 . 103 ASP 0.829 . 104 GLU 0.814 . 105 ILE 0.858 . 107 GLN 0.778 . 108 ALA 0.781 . 109 LYS 0.754 . 110 ASP 0.766 . 111 GLU 0.758 . 112 ALA 0.761 . 116 SER 0.755 . 117 PHE 0.837 . 118 ILE 0.722 . 120 ARG 0.794 . 122 LYS 0.831 . 125 PHE 0.837 . 126 ASP 0.847 . 127 THR 0.851 . 128 ARG 0.861 . 129 HIS 0.772 . 130 GLN 0.801 . 131 LEU 0.824 . 133 VAL 0.836 . 134 GLU 0.845 . 136 LEU 0.870 . 137 ASP 0.827 . 138 ASN 0.843 . 140 THR 0.883 . 141 TRP 0.879 . 142 ASP 0.841 . 143 ALA 0.827 . 144 ALA 0.854 . 145 ALA 0.857 . 146 ASP 0.866 . 147 THR 0.892 . 148 VAL 0.851 . 150 LYS 0.845 . 151 LEU 0.816 . 152 ARG 0.891 . 153 PHE 0.807 . 155 ASP 0.853 . 156 LYS 0.823 . 157 LEU 0.793 . 158 ARG 0.863 . 159 SER 0.848 . 161 ALA 0.746 . 162 GLU 0.809 . 163 GLN 0.802 . 166 GLU 0.625 . 167 LYS 0.529 . 169 LEU 0.427 . 171 PHE -0.931 . stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details 'Two sets of heteronuclear NOE data sets were acquired, one month apart, on the same sample and at the same magnetic field strength for the purpose of error estimation.' loop_ _Software_label $NMRPipe $SPARKY $VNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name HscB _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 TYR 0.876 . 4 PHE 0.867 . 5 THR 0.806 . 6 LEU 0.810 . 7 PHE 0.849 . 8 GLY 0.791 . 9 LEU 0.793 . 11 ALA 0.849 . 13 TYR 0.818 . 14 GLN 0.821 . 15 LEU 0.506 . 19 ALA 0.773 . 21 SER 0.811 . 22 LEU 0.774 . 24 PHE 0.785 . 25 GLN 0.809 . 26 ASP 0.800 . 27 LEU 0.810 . 28 GLN 0.770 . 29 ARG 0.751 . 32 HIS 0.622 . 34 ASP 0.637 . 35 LYS 0.542 . 36 PHE 0.515 . 37 ALA 0.623 . 39 GLY 0.488 . 40 SER 0.497 . 46 ALA 0.671 . 47 ALA 0.691 . 48 VAL 0.631 . 50 GLN 0.726 . 51 SER 0.793 . 52 ALA 0.830 . 53 THR 0.846 . 54 ILE 0.847 . 55 ASN 0.769 . 56 GLN 0.740 . 58 TRP 0.773 . 59 GLN 0.829 . 60 THR 0.893 . 61 LEU 0.892 . 62 ARG 0.876 . 69 GLU 0.816 . 70 TYR 0.900 . 71 LEU 0.838 . 72 LEU 0.824 . 74 LEU 0.829 . 75 HIS 0.848 . 76 GLY 0.864 . 78 ASP 0.550 . 79 LEU 0.592 . 81 SER 0.580 . 82 GLU 0.395 . 86 VAL 0.540 . 90 ALA 0.805 . 92 LEU 0.782 . 93 MET 0.844 . 95 GLN 0.809 . 96 LEU 0.775 . 98 LEU 0.731 . 100 GLU 0.753 . 101 GLU 0.793 . 102 LEU 0.777 . 103 ASP 0.799 . 104 GLU 0.817 . 105 ILE 0.860 . 107 GLN 0.748 . 108 ALA 0.816 . 109 LYS 0.762 . 110 ASP 0.745 . 111 GLU 0.798 . 112 ALA 0.779 . 116 SER 0.755 . 117 PHE 0.829 . 118 ILE 0.878 . 120 ARG 0.800 . 122 LYS 0.837 . 125 PHE 0.810 . 126 ASP 0.828 . 127 THR 0.859 . 128 ARG 0.794 . 129 HIS 0.790 . 130 GLN 0.790 . 131 LEU 0.856 . 133 VAL 0.848 . 134 GLU 0.825 . 136 LEU 0.817 . 137 ASP 0.833 . 138 ASN 0.855 . 140 THR 0.880 . 141 TRP 0.876 . 142 ASP 0.812 . 143 ALA 0.822 . 144 ALA 0.843 . 145 ALA 0.838 . 146 ASP 0.841 . 147 THR 0.873 . 148 VAL 0.860 . 150 LYS 0.861 . 151 LEU 0.832 . 152 ARG 0.809 . 153 PHE 0.825 . 155 ASP 0.782 . 156 LYS 0.813 . 157 LEU 0.805 . 158 ARG 0.850 . 159 SER 0.822 . 161 ALA 0.786 . 162 GLU 0.817 . 163 GLN 0.774 . 166 GLU 0.634 . 167 LYS 0.540 . 169 LEU 0.426 . 171 PHE -0.930 . stop_ save_