data_17282 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of apo-IscU(WT) ; _BMRB_accession_number 17282 _BMRB_flat_file_name bmr17282.str _Entry_type original _Submission_date 2010-11-03 _Accession_date 2010-11-03 _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 Kim 'Jin Hae' . . 2 Tonelli Marco . . 3 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 523 "13C chemical shifts" 394 "15N chemical shifts" 98 "T1 relaxation values" 79 "T2 relaxation values" 79 "residual dipolar couplings" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-28 update BMRB 'update entry citation' 2012-08-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Three-dimensional structure and determinants of stability of the iron-sulfur cluster scaffold protein IscU from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22734684 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Jin Hae' . . 2 Tonelli Marco . . 3 Kim Taewook . . 4 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 28 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5557 _Page_last 5563 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IscU _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IscU $IscU stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IscU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscU _Molecular_mass 13865.679 _Mol_thiol_state 'all free' loop_ _Biological_function 'Iron-sulfur cluster scaffolding fucntion' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGDV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAEDAIKAAIAD YKSKREAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 TYR 4 SER 5 GLU 6 LYS 7 VAL 8 ILE 9 ASP 10 HIS 11 TYR 12 GLU 13 ASN 14 PRO 15 ARG 16 ASN 17 VAL 18 GLY 19 SER 20 PHE 21 ASP 22 ASN 23 ASN 24 ASP 25 GLU 26 ASN 27 VAL 28 GLY 29 SER 30 GLY 31 MET 32 VAL 33 GLY 34 ALA 35 PRO 36 ALA 37 CYS 38 GLY 39 ASP 40 VAL 41 MET 42 LYS 43 LEU 44 GLN 45 ILE 46 LYS 47 VAL 48 ASN 49 ASP 50 GLU 51 GLY 52 ILE 53 ILE 54 GLU 55 ASP 56 ALA 57 ARG 58 PHE 59 LYS 60 THR 61 TYR 62 GLY 63 CYS 64 GLY 65 SER 66 ALA 67 ILE 68 ALA 69 SER 70 SER 71 SER 72 LEU 73 VAL 74 THR 75 GLU 76 TRP 77 VAL 78 LYS 79 GLY 80 LYS 81 SER 82 LEU 83 ASP 84 GLU 85 ALA 86 GLN 87 ALA 88 ILE 89 LYS 90 ASN 91 THR 92 ASP 93 ILE 94 ALA 95 GLU 96 GLU 97 LEU 98 GLU 99 LEU 100 PRO 101 PRO 102 VAL 103 LYS 104 ILE 105 HIS 106 CYS 107 SER 108 ILE 109 LEU 110 ALA 111 GLU 112 ASP 113 ALA 114 ILE 115 LYS 116 ALA 117 ALA 118 ILE 119 ALA 120 ASP 121 TYR 122 LYS 123 SER 124 LYS 125 ARG 126 GLU 127 ALA 128 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 99.22 99.22 5.74e-86 BMRB 16245 IscU 100.00 130 100.00 100.00 4.22e-87 BMRB 16603 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 17836 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 17837 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 17844 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 18359 IscU(D39V) 100.00 128 99.22 99.22 8.98e-86 BMRB 18360 IscU(E111A) 100.00 128 99.22 99.22 3.22e-86 BMRB 18361 IscU(N90A) 100.00 128 99.22 99.22 4.82e-86 BMRB 18362 IscU(S107A) 100.00 128 99.22 100.00 1.51e-86 BMRB 18381 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 18750 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 18754 IscU 100.00 128 100.00 100.00 4.36e-87 PDB 2KQK "Solution Structure Of Apo-Iscu(D39a)" 100.00 128 99.22 99.22 5.74e-86 PDB 2L4X "Solution Structure Of Apo-Iscu(Wt)" 100.00 128 100.00 100.00 4.36e-87 PDB 3LVL "Crystal Structure Of E.Coli Iscs-Iscu Complex" 99.22 129 100.00 100.00 4.87e-86 DBJ BAA16423 "scaffold protein [Escherichia coli str. K12 substr. W3110]" 100.00 128 100.00 100.00 4.36e-87 DBJ BAB36818 "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 100.00 100.00 4.36e-87 DBJ BAG78339 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 128 100.00 100.00 4.36e-87 DBJ BAH64655 "hypothetical protein KP1_4113 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 128 97.66 100.00 4.93e-85 DBJ BAI26774 "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" 100.00 128 100.00 100.00 4.36e-87 EMBL CAD02745 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 98.44 100.00 8.14e-86 EMBL CAP76981 "NifU-like protein [Escherichia coli LF82]" 100.00 128 99.22 99.22 2.64e-86 EMBL CAQ32902 "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" 100.00 128 100.00 100.00 4.36e-87 EMBL CAQ88187 "scaffold protein [Escherichia fergusonii ATCC 35469]" 100.00 128 100.00 100.00 4.36e-87 EMBL CAQ99420 "scaffold protein [Escherichia coli IAI1]" 100.00 128 100.00 100.00 4.36e-87 GB AAC75582 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 100.00 100.00 4.36e-87 GB AAG57643 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 128 100.00 100.00 4.36e-87 GB AAL21436 "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 98.44 100.00 8.14e-86 GB AAN44075 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 128 100.00 100.00 4.36e-87 GB AAN81505 "NifU-like protein [Escherichia coli CFT073]" 100.00 128 100.00 100.00 4.36e-87 PIR AE0824 "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 128 98.44 100.00 8.14e-86 REF NP_311422 "scaffold protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 100.00 100.00 4.36e-87 REF NP_417024 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 100.00 100.00 4.36e-87 REF NP_457073 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 98.44 100.00 8.14e-86 REF NP_461477 "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 98.44 100.00 8.14e-86 REF NP_708368 "scaffold protein [Shigella flexneri 2a str. 301]" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD4 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD5 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD6 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD7 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 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 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 pTrc99a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-IscU _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $IscU . mM 0.7 0.8 [U-15N] TRIS 20 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' DSS 0.7 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ save_15N-13C-IscU _Saveframe_category sample _Sample_type solution _Details 'For resonance assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU 1.4 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 0.7 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_15N-IscU_aniso _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $IscU . mM 0.7 0.8 [U-15N] TRIS 20 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' DSS 0.7 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' 'Pf1 phage' 12 mg/ml . . 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA_3.0_intel _Saveframe_category software _Name CYANA_3.0_intel _Version 3.0_intel loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement 'structure solution' 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_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_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-13C-IscU save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N-13C-IscU save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-IscU save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N-13C-IscU save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N-13C-IscU save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N-13C-IscU save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N-13C-IscU save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C-IscU save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N-13C-IscU save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $15N-13C-IscU save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N-13C-IscU save_ save_2D_IPAP_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP 1H-15N HSQC' _Sample_label $15N-IscU_aniso save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 8.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15N-IscU $15N-13C-IscU stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IscU _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 5 5 GLU HA H 4.224 0.016 1 2 5 5 GLU HB2 H 1.924 0.006 2 3 5 5 GLU HB3 H 2.049 0.007 2 4 5 5 GLU HG2 H 2.265 0.005 2 5 5 5 GLU HG3 H 2.265 0.005 2 6 5 5 GLU C C 176.109 0.000 1 7 5 5 GLU CA C 56.539 0.108 1 8 5 5 GLU CB C 30.314 0.071 1 9 5 5 GLU CG C 36.172 0.014 1 10 6 6 LYS H H 8.233 0.007 1 11 6 6 LYS HA H 4.283 0.024 1 12 6 6 LYS HB2 H 1.736 0.016 2 13 6 6 LYS HB3 H 1.736 0.016 2 14 6 6 LYS HG2 H 1.393 0.005 2 15 6 6 LYS HG3 H 1.393 0.005 2 16 6 6 LYS C C 176.212 0.000 1 17 6 6 LYS CA C 56.163 0.052 1 18 6 6 LYS CB C 33.069 0.061 1 19 6 6 LYS CG C 24.660 0.072 1 20 6 6 LYS CD C 29.002 0.055 1 21 6 6 LYS CE C 42.066 0.044 1 22 6 6 LYS N N 122.310 0.057 1 23 7 7 VAL H H 8.185 0.010 1 24 7 7 VAL HA H 4.058 0.010 1 25 7 7 VAL HB H 1.996 0.010 1 26 7 7 VAL HG1 H 0.893 0.012 2 27 7 7 VAL HG2 H 0.893 0.012 2 28 7 7 VAL C C 175.976 0.000 1 29 7 7 VAL CA C 62.394 0.085 1 30 7 7 VAL CB C 32.667 0.081 1 31 7 7 VAL CG1 C 20.977 0.232 2 32 7 7 VAL N N 122.973 0.057 1 33 8 8 ILE H H 8.204 0.006 1 34 8 8 ILE HA H 4.124 0.011 1 35 8 8 ILE HB H 1.785 0.022 1 36 8 8 ILE HG2 H 0.771 0.015 1 37 8 8 ILE HD1 H 0.818 0.016 1 38 8 8 ILE CA C 60.898 0.106 1 39 8 8 ILE CB C 38.722 0.087 1 40 8 8 ILE CG1 C 27.096 0.062 1 41 8 8 ILE CG2 C 17.486 0.108 1 42 8 8 ILE CD1 C 12.879 0.110 1 43 8 8 ILE N N 125.054 0.046 1 44 9 9 ASP H H 8.277 0.009 1 45 9 9 ASP HA H 4.544 0.006 1 46 9 9 ASP CA C 54.261 0.154 1 47 9 9 ASP CB C 41.401 0.005 1 48 9 9 ASP N N 124.472 0.097 1 49 14 14 PRO HA H 4.705 0.014 1 50 14 14 PRO CA C 63.626 0.043 1 51 15 15 ARG H H 9.334 0.023 1 52 15 15 ARG HA H 4.324 0.011 1 53 15 15 ARG HB2 H 1.915 0.014 2 54 15 15 ARG HB3 H 1.915 0.014 2 55 15 15 ARG HG2 H 1.707 0.012 2 56 15 15 ARG HG3 H 1.707 0.012 2 57 15 15 ARG HD2 H 3.047 0.009 2 58 15 15 ARG HD3 H 3.267 0.014 2 59 15 15 ARG C C 174.838 0.000 1 60 15 15 ARG CA C 55.563 0.209 1 61 15 15 ARG CD C 43.904 0.136 1 62 15 15 ARG N N 123.563 0.046 1 63 16 16 ASN H H 8.258 0.005 1 64 16 16 ASN HA H 4.183 0.022 1 65 16 16 ASN HB2 H 3.559 0.000 2 66 16 16 ASN HB3 H 3.559 0.000 2 67 16 16 ASN C C 174.096 0.000 1 68 16 16 ASN CA C 54.199 0.166 1 69 16 16 ASN CB C 37.147 0.000 1 70 16 16 ASN N N 109.270 0.038 1 71 17 17 VAL H H 7.731 0.013 1 72 17 17 VAL HA H 3.501 0.006 1 73 17 17 VAL HB H 1.708 0.005 1 74 17 17 VAL HG1 H 0.674 0.009 2 75 17 17 VAL HG2 H 0.547 0.010 2 76 17 17 VAL C C 177.824 0.000 1 77 17 17 VAL CA C 62.465 0.067 1 78 17 17 VAL CB C 31.508 0.097 1 79 17 17 VAL CG1 C 20.935 0.192 2 80 17 17 VAL CG2 C 22.469 0.059 2 81 17 17 VAL N N 118.517 0.099 1 82 18 18 GLY H H 8.557 0.007 1 83 18 18 GLY HA2 H 3.519 0.016 2 84 18 18 GLY HA3 H 4.341 0.012 2 85 18 18 GLY C C 170.282 0.000 1 86 18 18 GLY CA C 44.587 0.113 1 87 18 18 GLY N N 115.046 0.035 1 88 19 19 SER H H 8.033 0.009 1 89 19 19 SER HA H 4.364 0.010 1 90 19 19 SER HB2 H 3.659 0.010 2 91 19 19 SER HB3 H 3.659 0.010 2 92 19 19 SER C C 172.987 0.000 1 93 19 19 SER CA C 56.870 0.138 1 94 19 19 SER CB C 66.038 0.152 1 95 19 19 SER N N 112.075 0.063 1 96 20 20 PHE H H 8.820 0.006 1 97 20 20 PHE HA H 4.889 0.017 1 98 20 20 PHE HB2 H 2.310 0.009 2 99 20 20 PHE HB3 H 3.391 0.007 2 100 20 20 PHE HD1 H 7.053 0.021 3 101 20 20 PHE HD2 H 7.053 0.021 3 102 20 20 PHE CA C 55.439 0.061 1 103 20 20 PHE CB C 42.067 0.107 1 104 20 20 PHE N N 120.479 0.046 1 105 23 23 ASN HA H 4.617 0.009 1 106 23 23 ASN HB2 H 2.761 0.015 2 107 23 23 ASN HB3 H 2.844 0.009 2 108 23 23 ASN HD21 H 7.797 0.004 2 109 23 23 ASN HD22 H 6.912 0.005 2 110 23 23 ASN C C 175.361 0.000 1 111 23 23 ASN CA C 53.175 0.145 1 112 23 23 ASN CB C 38.413 0.132 1 113 23 23 ASN ND2 N 114.040 0.100 1 114 24 24 ASP H H 7.509 0.005 1 115 24 24 ASP HA H 4.467 0.011 1 116 24 24 ASP HB2 H 2.660 0.013 2 117 24 24 ASP HB3 H 2.762 0.017 2 118 24 24 ASP C C 177.715 0.000 1 119 24 24 ASP CA C 54.762 0.091 1 120 24 24 ASP CB C 41.483 0.146 1 121 24 24 ASP N N 122.360 0.031 1 122 25 25 GLU H H 9.032 0.009 1 123 25 25 GLU HA H 4.163 0.014 1 124 25 25 GLU HB2 H 2.020 0.013 2 125 25 25 GLU HB3 H 2.103 0.015 2 126 25 25 GLU HG2 H 2.297 0.011 2 127 25 25 GLU HG3 H 2.297 0.011 2 128 25 25 GLU C C 175.744 0.000 1 129 25 25 GLU CA C 58.332 0.116 1 130 25 25 GLU CB C 29.441 0.052 1 131 25 25 GLU CG C 36.166 0.150 1 132 25 25 GLU N N 125.248 0.033 1 133 26 26 ASN H H 8.749 0.009 1 134 26 26 ASN HA H 5.023 0.008 1 135 26 26 ASN HB2 H 2.973 0.010 2 136 26 26 ASN HB3 H 3.340 0.008 2 137 26 26 ASN HD21 H 7.701 0.006 2 138 26 26 ASN HD22 H 6.924 0.017 2 139 26 26 ASN C C 172.989 0.000 1 140 26 26 ASN CA C 53.056 0.097 1 141 26 26 ASN CB C 38.350 0.166 1 142 26 26 ASN N N 115.896 0.026 1 143 26 26 ASN ND2 N 114.356 0.056 1 144 27 27 VAL H H 7.357 0.007 1 145 27 27 VAL HA H 5.339 0.008 1 146 27 27 VAL HB H 1.977 0.010 1 147 27 27 VAL HG1 H 0.607 0.006 2 148 27 27 VAL HG2 H 0.872 0.009 2 149 27 27 VAL C C 176.943 0.000 1 150 27 27 VAL CA C 60.007 0.085 1 151 27 27 VAL CB C 35.208 0.078 1 152 27 27 VAL CG1 C 22.144 0.078 2 153 27 27 VAL CG2 C 21.673 0.177 2 154 27 27 VAL N N 118.976 0.019 1 155 28 28 GLY H H 8.809 0.006 1 156 28 28 GLY HA2 H 3.831 0.013 2 157 28 28 GLY HA3 H 5.109 0.007 2 158 28 28 GLY C C 173.100 0.000 1 159 28 28 GLY CA C 44.297 0.111 1 160 28 28 GLY N N 112.401 0.023 1 161 29 29 SER H H 10.447 0.006 1 162 29 29 SER HA H 5.440 0.011 1 163 29 29 SER HB2 H 3.731 0.007 2 164 29 29 SER HB3 H 3.731 0.007 2 165 29 29 SER C C 172.427 0.000 1 166 29 29 SER CA C 57.611 0.073 1 167 29 29 SER CB C 64.717 0.171 1 168 29 29 SER N N 121.005 0.026 1 169 30 30 GLY H H 9.517 0.010 1 170 30 30 GLY HA2 H 3.629 0.012 2 171 30 30 GLY HA3 H 4.504 0.012 2 172 30 30 GLY C C 171.137 0.000 1 173 30 30 GLY CA C 44.627 0.082 1 174 30 30 GLY N N 112.807 0.027 1 175 31 31 MET H H 8.686 0.008 1 176 31 31 MET HA H 5.579 0.004 1 177 31 31 MET HB2 H 1.812 0.011 2 178 31 31 MET HB3 H 2.088 0.010 2 179 31 31 MET HG2 H 2.349 0.008 2 180 31 31 MET HG3 H 2.349 0.008 2 181 31 31 MET HE H 2.040 0.006 1 182 31 31 MET C C 174.679 0.000 1 183 31 31 MET CA C 55.067 0.049 1 184 31 31 MET CB C 34.862 0.149 1 185 31 31 MET CG C 32.016 0.109 1 186 31 31 MET CE C 17.361 0.055 1 187 31 31 MET N N 125.364 0.020 1 188 32 32 VAL H H 8.892 0.010 1 189 32 32 VAL HA H 4.742 0.009 1 190 32 32 VAL HB H 2.246 0.014 1 191 32 32 VAL HG1 H 0.906 0.006 2 192 32 32 VAL HG2 H 0.860 0.014 2 193 32 32 VAL C C 173.953 0.000 1 194 32 32 VAL CA C 59.482 0.113 1 195 32 32 VAL CB C 35.838 0.116 1 196 32 32 VAL CG1 C 20.390 0.206 2 197 32 32 VAL CG2 C 21.941 0.120 2 198 32 32 VAL N N 120.173 0.030 1 199 33 33 GLY H H 8.388 0.007 1 200 33 33 GLY HA2 H 4.237 0.014 2 201 33 33 GLY HA3 H 4.441 0.013 2 202 33 33 GLY C C 172.422 0.000 1 203 33 33 GLY CA C 44.621 0.097 1 204 33 33 GLY N N 108.608 0.020 1 205 34 34 ALA H H 8.389 0.005 1 206 34 34 ALA HA H 4.935 0.006 1 207 34 34 ALA HB H 1.441 0.013 1 208 34 34 ALA CA C 49.269 0.156 1 209 34 34 ALA CB C 19.986 0.105 1 210 34 34 ALA N N 123.607 0.019 1 211 35 35 PRO HA H 4.402 0.009 1 212 35 35 PRO HB2 H 1.916 0.007 2 213 35 35 PRO HB3 H 2.277 0.009 2 214 35 35 PRO HG2 H 1.998 0.010 2 215 35 35 PRO HG3 H 1.998 0.010 2 216 35 35 PRO HD2 H 3.608 0.009 2 217 35 35 PRO HD3 H 3.777 0.015 2 218 35 35 PRO C C 176.765 0.000 1 219 35 35 PRO CA C 63.081 0.133 1 220 35 35 PRO CB C 32.049 0.040 1 221 35 35 PRO CG C 27.377 0.040 1 222 35 35 PRO CD C 50.498 0.199 1 223 36 36 ALA H H 8.466 0.007 1 224 36 36 ALA CA C 52.440 0.007 1 225 36 36 ALA CB C 19.217 0.000 1 226 36 36 ALA N N 124.570 0.028 1 227 40 40 VAL C C 174.316 0.000 1 228 41 41 MET H H 8.884 0.013 1 229 41 41 MET HA H 5.057 0.007 1 230 41 41 MET HB2 H 1.698 0.010 2 231 41 41 MET HB3 H 1.698 0.010 2 232 41 41 MET HG2 H 2.147 0.008 2 233 41 41 MET HG3 H 2.334 0.016 2 234 41 41 MET HE H 1.917 0.006 1 235 41 41 MET CA C 55.025 0.050 1 236 41 41 MET CB C 36.474 0.067 1 237 41 41 MET CG C 31.560 0.150 1 238 41 41 MET CE C 17.630 0.050 1 239 41 41 MET N N 126.340 0.036 1 240 42 42 LYS HA H 5.397 0.005 1 241 42 42 LYS HB2 H 1.805 0.017 2 242 42 42 LYS HB3 H 2.158 0.020 2 243 42 42 LYS HG2 H 1.212 0.008 2 244 42 42 LYS HG3 H 1.341 0.011 2 245 42 42 LYS HD2 H 1.695 0.005 2 246 42 42 LYS HD3 H 1.695 0.005 2 247 42 42 LYS HE2 H 2.805 0.013 2 248 42 42 LYS HE3 H 2.913 0.007 2 249 42 42 LYS C C 174.312 0.000 1 250 42 42 LYS CA C 54.919 0.085 1 251 42 42 LYS CB C 34.480 0.095 1 252 42 42 LYS CG C 25.639 0.115 1 253 42 42 LYS CD C 30.247 0.026 1 254 42 42 LYS CE C 42.303 0.053 1 255 43 43 LEU H H 8.963 0.008 1 256 43 43 LEU HA H 5.205 0.006 1 257 43 43 LEU HB2 H 1.292 0.006 2 258 43 43 LEU HB3 H 1.520 0.014 2 259 43 43 LEU HG H 1.535 0.008 1 260 43 43 LEU HD1 H 0.747 0.009 2 261 43 43 LEU HD2 H 0.806 0.012 2 262 43 43 LEU C C 175.349 0.000 1 263 43 43 LEU CA C 53.597 0.082 1 264 43 43 LEU CB C 46.460 0.070 1 265 43 43 LEU CG C 28.569 0.052 1 266 43 43 LEU CD1 C 25.833 0.057 2 267 43 43 LEU CD2 C 26.001 0.080 2 268 43 43 LEU N N 126.484 0.027 1 269 44 44 GLN H H 9.369 0.006 1 270 44 44 GLN HA H 5.954 0.006 1 271 44 44 GLN HB2 H 2.053 0.017 2 272 44 44 GLN HB3 H 2.053 0.017 2 273 44 44 GLN C C 175.199 0.000 1 274 44 44 GLN CA C 53.649 0.056 1 275 44 44 GLN CB C 36.092 0.069 1 276 44 44 GLN CG C 34.974 0.000 1 277 44 44 GLN N N 120.696 0.041 1 278 45 45 ILE H H 9.235 0.006 1 279 45 45 ILE HA H 5.083 0.011 1 280 45 45 ILE HB H 1.756 0.010 1 281 45 45 ILE HG12 H 1.096 0.018 2 282 45 45 ILE HG13 H 1.447 0.004 2 283 45 45 ILE HG2 H 0.816 0.013 1 284 45 45 ILE HD1 H 0.512 0.010 1 285 45 45 ILE C C 172.422 0.000 1 286 45 45 ILE CA C 58.939 0.085 1 287 45 45 ILE CB C 41.255 0.083 1 288 45 45 ILE CG1 C 24.596 0.106 1 289 45 45 ILE CG2 C 17.407 0.107 1 290 45 45 ILE CD1 C 13.386 0.082 1 291 45 45 ILE N N 112.990 0.041 1 292 46 46 LYS H H 8.290 0.009 1 293 46 46 LYS HA H 4.823 0.014 1 294 46 46 LYS HB2 H 0.500 0.012 2 295 46 46 LYS HB3 H 1.208 0.010 2 296 46 46 LYS HG2 H 0.724 0.011 2 297 46 46 LYS HG3 H 1.032 0.015 2 298 46 46 LYS HD2 H 1.055 0.014 2 299 46 46 LYS HD3 H 1.250 0.009 2 300 46 46 LYS HE2 H 2.266 0.008 2 301 46 46 LYS HE3 H 2.486 0.008 2 302 46 46 LYS C C 174.613 0.000 1 303 46 46 LYS CA C 54.849 0.133 1 304 46 46 LYS CB C 35.032 0.071 1 305 46 46 LYS CG C 24.973 0.133 1 306 46 46 LYS CD C 29.185 0.111 1 307 46 46 LYS CE C 41.572 0.078 1 308 46 46 LYS N N 123.719 0.036 1 309 47 47 VAL H H 8.539 0.007 1 310 47 47 VAL HA H 4.443 0.011 1 311 47 47 VAL HB H 1.356 0.008 1 312 47 47 VAL HG1 H 0.684 0.006 2 313 47 47 VAL HG2 H 0.001 0.006 2 314 47 47 VAL C C 176.545 0.000 1 315 47 47 VAL CA C 60.984 0.096 1 316 47 47 VAL CB C 33.912 0.079 1 317 47 47 VAL CG1 C 20.581 0.123 2 318 47 47 VAL CG2 C 21.385 0.065 2 319 47 47 VAL N N 128.514 0.036 1 320 48 48 ASN H H 8.923 0.006 1 321 48 48 ASN HA H 4.846 0.017 1 322 48 48 ASN HB2 H 2.853 0.009 2 323 48 48 ASN HB3 H 3.521 0.007 2 324 48 48 ASN HD21 H 7.826 0.010 2 325 48 48 ASN HD22 H 6.670 0.010 2 326 48 48 ASN C C 177.116 0.000 1 327 48 48 ASN CA C 51.307 0.118 1 328 48 48 ASN CB C 38.821 0.064 1 329 48 48 ASN N N 126.346 0.025 1 330 48 48 ASN ND2 N 111.037 0.058 1 331 49 49 ASP H H 8.401 0.009 1 332 49 49 ASP HA H 4.445 0.009 1 333 49 49 ASP HB2 H 2.713 0.018 2 334 49 49 ASP HB3 H 2.713 0.018 2 335 49 49 ASP C C 177.168 0.000 1 336 49 49 ASP CA C 56.613 0.052 1 337 49 49 ASP CB C 40.341 0.079 1 338 49 49 ASP N N 116.913 0.026 1 339 50 50 GLU H H 7.813 0.009 1 340 50 50 GLU HA H 4.388 0.009 1 341 50 50 GLU HB2 H 1.948 0.014 2 342 50 50 GLU HB3 H 2.208 0.008 2 343 50 50 GLU HG2 H 2.204 0.009 2 344 50 50 GLU HG3 H 2.204 0.009 2 345 50 50 GLU C C 176.573 0.000 1 346 50 50 GLU CA C 56.019 0.066 1 347 50 50 GLU CB C 29.995 0.074 1 348 50 50 GLU CG C 36.838 0.060 1 349 50 50 GLU N N 117.819 0.018 1 350 51 51 GLY H H 8.059 0.007 1 351 51 51 GLY HA2 H 3.461 0.008 2 352 51 51 GLY HA3 H 4.109 0.011 2 353 51 51 GLY C C 172.631 0.000 1 354 51 51 GLY CA C 45.669 0.100 1 355 51 51 GLY N N 107.787 0.023 1 356 52 52 ILE H H 7.528 0.006 1 357 52 52 ILE HA H 4.142 0.009 1 358 52 52 ILE HB H 1.819 0.009 1 359 52 52 ILE HG12 H 1.143 0.019 2 360 52 52 ILE HG13 H 1.243 0.017 2 361 52 52 ILE HG2 H 0.533 0.010 1 362 52 52 ILE HD1 H 0.581 0.010 1 363 52 52 ILE CA C 57.735 0.074 1 364 52 52 ILE CB C 37.689 0.077 1 365 52 52 ILE CG1 C 27.380 0.047 1 366 52 52 ILE CG2 C 16.954 0.096 1 367 52 52 ILE CD1 C 10.211 0.071 1 368 52 52 ILE N N 119.936 0.016 1 369 53 53 ILE H H 8.715 0.008 1 370 53 53 ILE HA H 3.954 0.017 1 371 53 53 ILE HB H 2.361 0.006 1 372 53 53 ILE HG12 H 0.612 0.004 2 373 53 53 ILE HG2 H 0.770 0.012 1 374 53 53 ILE HD1 H 0.723 0.003 1 375 53 53 ILE C C 174.575 0.000 1 376 53 53 ILE CA C 62.539 0.088 1 377 53 53 ILE CB C 36.452 0.083 1 378 53 53 ILE CG1 C 29.432 0.194 1 379 53 53 ILE CG2 C 18.455 0.124 1 380 53 53 ILE CD1 C 14.654 0.085 1 381 53 53 ILE N N 127.105 0.024 1 382 54 54 GLU H H 8.917 0.010 1 383 54 54 GLU HA H 4.436 0.008 1 384 54 54 GLU HB2 H 1.862 0.015 2 385 54 54 GLU HB3 H 1.924 0.011 2 386 54 54 GLU HG2 H 2.072 0.014 2 387 54 54 GLU HG3 H 2.072 0.014 2 388 54 54 GLU C C 176.027 0.000 1 389 54 54 GLU CA C 56.327 0.104 1 390 54 54 GLU CB C 32.025 0.108 1 391 54 54 GLU CG C 36.385 0.079 1 392 54 54 GLU N N 130.297 0.031 1 393 55 55 ASP H H 8.035 0.009 1 394 55 55 ASP HA H 4.864 0.010 1 395 55 55 ASP HB2 H 2.795 0.010 2 396 55 55 ASP HB3 H 2.537 0.012 2 397 55 55 ASP C C 172.395 0.000 1 398 55 55 ASP CA C 52.790 0.054 1 399 55 55 ASP CB C 44.020 0.100 1 400 55 55 ASP N N 115.987 0.039 1 401 56 56 ALA H H 8.956 0.005 1 402 56 56 ALA HA H 5.429 0.010 1 403 56 56 ALA HB H 1.416 0.008 1 404 56 56 ALA C C 174.839 0.000 1 405 56 56 ALA CA C 52.150 0.076 1 406 56 56 ALA CB C 22.828 0.067 1 407 56 56 ALA N N 123.675 0.020 1 408 57 57 ARG H H 8.833 0.006 1 409 57 57 ARG HA H 5.409 0.011 1 410 57 57 ARG HB2 H 0.690 0.016 2 411 57 57 ARG HB3 H 1.215 0.015 2 412 57 57 ARG HG2 H 0.259 0.012 2 413 57 57 ARG HG3 H 0.747 0.006 2 414 57 57 ARG HD2 H 1.518 0.009 2 415 57 57 ARG HD3 H 2.624 0.007 2 416 57 57 ARG C C 174.460 0.000 1 417 57 57 ARG CA C 53.347 0.163 1 418 57 57 ARG CB C 36.829 0.092 1 419 57 57 ARG CG C 26.967 0.128 1 420 57 57 ARG CD C 42.864 0.046 1 421 57 57 ARG N N 117.865 0.027 1 422 58 58 PHE H H 8.466 0.009 1 423 58 58 PHE HA H 5.855 0.010 1 424 58 58 PHE HB2 H 2.704 0.011 2 425 58 58 PHE HB3 H 3.196 0.007 2 426 58 58 PHE HD1 H 7.280 0.006 3 427 58 58 PHE HD2 H 7.280 0.006 3 428 58 58 PHE C C 172.711 0.000 1 429 58 58 PHE CA C 56.163 0.067 1 430 58 58 PHE CB C 43.662 0.083 1 431 58 58 PHE N N 116.809 0.029 1 432 59 59 LYS H H 8.730 0.011 1 433 59 59 LYS CA C 56.222 0.041 1 434 59 59 LYS CB C 35.080 0.000 1 435 59 59 LYS N N 119.900 0.038 1 436 71 71 SER C C 176.679 0.000 1 437 71 71 SER CA C 60.760 0.000 1 438 72 72 LEU H H 7.783 0.010 1 439 72 72 LEU HA H 3.343 0.013 1 440 72 72 LEU HB2 H 0.546 0.010 2 441 72 72 LEU HB3 H 1.219 0.010 2 442 72 72 LEU HD1 H 0.284 0.009 2 443 72 72 LEU HD2 H 0.140 0.009 2 444 72 72 LEU C C 178.926 0.000 1 445 72 72 LEU CA C 58.042 0.144 1 446 72 72 LEU CB C 42.103 0.097 1 447 72 72 LEU CD1 C 23.260 0.028 2 448 72 72 LEU CD2 C 26.540 0.082 2 449 72 72 LEU N N 117.949 0.061 1 450 73 73 VAL H H 7.559 0.009 1 451 73 73 VAL HA H 3.621 0.011 1 452 73 73 VAL HB H 2.005 0.005 1 453 73 73 VAL HG1 H 0.865 0.018 2 454 73 73 VAL HG2 H 0.933 0.012 2 455 73 73 VAL C C 177.329 0.000 1 456 73 73 VAL CA C 66.968 0.139 1 457 73 73 VAL CB C 31.305 0.214 1 458 73 73 VAL CG1 C 22.705 0.104 2 459 73 73 VAL CG2 C 23.355 0.070 2 460 73 73 VAL N N 113.857 0.040 1 461 74 74 THR H H 7.778 0.008 1 462 74 74 THR HA H 3.860 0.005 1 463 74 74 THR HB H 4.085 0.012 1 464 74 74 THR HG2 H 1.371 0.011 1 465 74 74 THR C C 175.250 0.000 1 466 74 74 THR CA C 65.867 0.112 1 467 74 74 THR CB C 68.430 0.139 1 468 74 74 THR CG2 C 23.756 0.076 1 469 74 74 THR N N 109.665 0.028 1 470 75 75 GLU H H 7.264 0.012 1 471 75 75 GLU HA H 4.333 0.010 1 472 75 75 GLU HB2 H 2.197 0.005 2 473 75 75 GLU HB3 H 2.325 0.010 2 474 75 75 GLU HG2 H 2.383 0.005 2 475 75 75 GLU HG3 H 2.383 0.005 2 476 75 75 GLU C C 179.684 0.000 1 477 75 75 GLU CA C 58.308 0.119 1 478 75 75 GLU CB C 30.436 0.171 1 479 75 75 GLU CG C 37.022 0.058 1 480 75 75 GLU N N 117.488 0.035 1 481 76 76 TRP H H 8.647 0.009 1 482 76 76 TRP HA H 4.472 0.008 1 483 76 76 TRP HB2 H 3.112 0.012 2 484 76 76 TRP HB3 H 3.326 0.016 2 485 76 76 TRP HD1 H 7.205 0.020 1 486 76 76 TRP HE1 H 10.282 0.004 1 487 76 76 TRP C C 178.440 0.000 1 488 76 76 TRP CA C 59.105 0.206 1 489 76 76 TRP CB C 29.988 0.143 1 490 76 76 TRP N N 120.118 0.021 1 491 76 76 TRP NE1 N 129.130 0.014 1 492 77 77 VAL H H 8.131 0.010 1 493 77 77 VAL HA H 3.863 0.011 1 494 77 77 VAL HB H 2.373 0.017 1 495 77 77 VAL HG1 H 0.987 0.013 2 496 77 77 VAL HG2 H 1.086 0.009 2 497 77 77 VAL C C 175.435 0.000 1 498 77 77 VAL CA C 63.760 0.055 1 499 77 77 VAL CB C 31.599 0.130 1 500 77 77 VAL CG1 C 19.354 0.081 2 501 77 77 VAL CG2 C 21.897 0.140 2 502 77 77 VAL N N 107.871 0.034 1 503 78 78 LYS H H 6.690 0.006 1 504 78 78 LYS HA H 3.684 0.012 1 505 78 78 LYS HB2 H 1.832 0.013 2 506 78 78 LYS HB3 H 1.761 0.013 2 507 78 78 LYS HG2 H 0.998 0.011 2 508 78 78 LYS HG3 H 2.087 0.012 2 509 78 78 LYS HD2 H 1.859 0.018 2 510 78 78 LYS HD3 H 1.916 0.003 2 511 78 78 LYS HE2 H 3.194 0.006 2 512 78 78 LYS HE3 H 3.194 0.006 2 513 78 78 LYS C C 177.741 0.000 1 514 78 78 LYS CA C 59.180 0.159 1 515 78 78 LYS CB C 32.124 0.064 1 516 78 78 LYS CG C 26.171 0.111 1 517 78 78 LYS CD C 30.475 0.107 1 518 78 78 LYS CE C 42.167 0.094 1 519 78 78 LYS N N 118.021 0.018 1 520 79 79 GLY H H 9.436 0.006 1 521 79 79 GLY HA2 H 3.476 0.013 2 522 79 79 GLY HA3 H 4.190 0.006 2 523 79 79 GLY C C 174.165 0.000 1 524 79 79 GLY CA C 45.209 0.097 1 525 79 79 GLY N N 112.493 0.033 1 526 80 80 LYS H H 7.903 0.012 1 527 80 80 LYS HA H 4.548 0.010 1 528 80 80 LYS HB2 H 1.865 0.019 2 529 80 80 LYS HB3 H 2.013 0.019 2 530 80 80 LYS HG2 H 1.140 0.009 2 531 80 80 LYS HG3 H 1.198 0.006 2 532 80 80 LYS HD2 H 1.195 0.009 2 533 80 80 LYS HD3 H 1.277 0.006 2 534 80 80 LYS HE2 H 2.481 0.008 2 535 80 80 LYS HE3 H 2.690 0.009 2 536 80 80 LYS C C 176.108 0.000 1 537 80 80 LYS CA C 54.639 0.073 1 538 80 80 LYS CB C 33.832 0.085 1 539 80 80 LYS CG C 25.941 0.079 1 540 80 80 LYS CD C 28.418 0.113 1 541 80 80 LYS CE C 42.418 0.106 1 542 80 80 LYS N N 120.275 0.025 1 543 81 81 SER H H 8.998 0.007 1 544 81 81 SER HA H 4.973 0.008 1 545 81 81 SER HB2 H 3.922 0.008 2 546 81 81 SER HB3 H 4.399 0.005 2 547 81 81 SER C C 175.412 0.000 1 548 81 81 SER CA C 57.107 0.062 1 549 81 81 SER CB C 65.032 0.184 1 550 81 81 SER N N 116.227 0.023 1 551 82 82 LEU H H 8.020 0.007 1 552 82 82 LEU HA H 3.912 0.007 1 553 82 82 LEU HB2 H 1.427 0.011 2 554 82 82 LEU HB3 H 1.967 0.011 2 555 82 82 LEU HG H 1.848 0.012 1 556 82 82 LEU HD1 H 1.009 0.008 2 557 82 82 LEU HD2 H 0.676 0.006 2 558 82 82 LEU C C 178.988 0.000 1 559 82 82 LEU CA C 58.779 0.059 1 560 82 82 LEU CB C 41.063 0.074 1 561 82 82 LEU CG C 26.601 0.173 1 562 82 82 LEU CD1 C 26.465 0.055 2 563 82 82 LEU CD2 C 22.958 0.055 2 564 82 82 LEU N N 118.516 0.030 1 565 83 83 ASP H H 8.133 0.009 1 566 83 83 ASP HA H 4.338 0.012 1 567 83 83 ASP HB2 H 2.493 0.012 2 568 83 83 ASP HB3 H 2.576 0.009 2 569 83 83 ASP C C 179.224 0.000 1 570 83 83 ASP CA C 57.303 0.086 1 571 83 83 ASP CB C 40.586 0.175 1 572 83 83 ASP N N 116.067 0.029 1 573 84 84 GLU H H 7.800 0.009 1 574 84 84 GLU HA H 3.975 0.011 1 575 84 84 GLU HB2 H 1.833 0.012 2 576 84 84 GLU HB3 H 2.328 0.007 2 577 84 84 GLU HG2 H 2.337 0.010 2 578 84 84 GLU HG3 H 2.337 0.010 2 579 84 84 GLU C C 180.047 0.000 1 580 84 84 GLU CA C 58.866 0.101 1 581 84 84 GLU CB C 30.507 0.199 1 582 84 84 GLU CG C 37.206 0.129 1 583 84 84 GLU N N 120.781 0.021 1 584 85 85 ALA H H 8.678 0.009 1 585 85 85 ALA HA H 4.103 0.003 1 586 85 85 ALA HB H 1.367 0.010 1 587 85 85 ALA C C 178.439 0.000 1 588 85 85 ALA CA C 54.675 0.049 1 589 85 85 ALA CB C 18.667 0.145 1 590 85 85 ALA N N 122.603 0.083 1 591 86 86 GLN H H 7.863 0.007 1 592 86 86 GLN HA H 3.854 0.009 1 593 86 86 GLN HB2 H 2.151 0.008 2 594 86 86 GLN HB3 H 2.327 0.008 2 595 86 86 GLN HG2 H 2.523 0.008 2 596 86 86 GLN HG3 H 2.523 0.008 2 597 86 86 GLN HE21 H 7.339 0.004 2 598 86 86 GLN HE22 H 6.789 0.012 2 599 86 86 GLN C C 174.747 0.000 1 600 86 86 GLN CA C 57.486 0.111 1 601 86 86 GLN CB C 28.733 0.060 1 602 86 86 GLN CG C 34.324 0.029 1 603 86 86 GLN N N 115.397 0.043 1 604 86 86 GLN NE2 N 109.969 0.018 1 605 87 87 ALA H H 7.098 0.007 1 606 87 87 ALA HA H 4.307 0.005 1 607 87 87 ALA HB H 1.462 0.013 1 608 87 87 ALA C C 177.739 0.000 1 609 87 87 ALA CA C 51.852 0.145 1 610 87 87 ALA CB C 18.871 0.081 1 611 87 87 ALA N N 117.879 0.025 1 612 88 88 ILE H H 7.106 0.006 1 613 88 88 ILE HA H 3.730 0.011 1 614 88 88 ILE HB H 1.846 0.011 1 615 88 88 ILE HG13 H 0.906 0.013 2 616 88 88 ILE HG2 H 0.892 0.009 1 617 88 88 ILE HD1 H 0.700 0.008 1 618 88 88 ILE C C 174.360 0.000 1 619 88 88 ILE CA C 62.897 0.111 1 620 88 88 ILE CB C 37.850 0.131 1 621 88 88 ILE CG1 C 28.398 0.197 1 622 88 88 ILE CG2 C 16.869 0.077 1 623 88 88 ILE CD1 C 14.427 0.040 1 624 88 88 ILE N N 120.654 0.022 1 625 89 89 LYS H H 8.418 0.006 1 626 89 89 LYS HA H 4.782 0.008 1 627 89 89 LYS HB2 H 1.707 0.013 2 628 89 89 LYS HB3 H 1.876 0.015 2 629 89 89 LYS HG2 H 1.506 0.013 2 630 89 89 LYS HG3 H 1.584 0.009 2 631 89 89 LYS HD2 H 1.694 0.007 2 632 89 89 LYS HD3 H 1.694 0.007 2 633 89 89 LYS HE2 H 2.996 0.014 2 634 89 89 LYS HE3 H 3.050 0.001 2 635 89 89 LYS C C 179.164 0.000 1 636 89 89 LYS CA C 53.846 0.060 1 637 89 89 LYS CB C 35.720 0.149 1 638 89 89 LYS CG C 24.237 0.133 1 639 89 89 LYS CD C 28.651 0.186 1 640 89 89 LYS CE C 41.677 0.124 1 641 89 89 LYS N N 125.095 0.028 1 642 90 90 ASN H H 9.417 0.008 1 643 90 90 ASN HA H 4.088 0.007 1 644 90 90 ASN HB2 H 2.446 0.013 2 645 90 90 ASN HB3 H 2.931 0.012 2 646 90 90 ASN HD21 H 7.259 0.010 2 647 90 90 ASN HD22 H 7.842 0.009 2 648 90 90 ASN C C 175.997 0.000 1 649 90 90 ASN CA C 57.322 0.147 1 650 90 90 ASN CB C 38.013 0.134 1 651 90 90 ASN N N 121.410 0.032 1 652 90 90 ASN ND2 N 116.986 0.117 1 653 91 91 THR H H 7.171 0.009 1 654 91 91 THR HA H 3.953 0.010 1 655 91 91 THR HB H 4.234 0.006 1 656 91 91 THR HG2 H 1.224 0.010 1 657 91 91 THR C C 176.676 0.000 1 658 91 91 THR CA C 64.593 0.083 1 659 91 91 THR CB C 67.407 0.105 1 660 91 91 THR CG2 C 22.580 0.095 1 661 91 91 THR N N 109.882 0.033 1 662 92 92 ASP H H 7.109 0.010 1 663 92 92 ASP HA H 4.504 0.007 1 664 92 92 ASP HB2 H 2.841 0.006 2 665 92 92 ASP HB3 H 3.017 0.014 2 666 92 92 ASP C C 178.825 0.000 1 667 92 92 ASP CA C 57.564 0.089 1 668 92 92 ASP CB C 40.848 0.129 1 669 92 92 ASP N N 121.918 0.040 1 670 93 93 ILE H H 7.117 0.008 1 671 93 93 ILE HA H 3.358 0.008 1 672 93 93 ILE HB H 1.856 0.012 1 673 93 93 ILE HG12 H 0.650 0.010 2 674 93 93 ILE HG13 H 1.597 0.009 2 675 93 93 ILE HG2 H 0.582 0.013 1 676 93 93 ILE HD1 H 0.659 0.008 1 677 93 93 ILE C C 176.516 0.000 1 678 93 93 ILE CA C 64.406 0.066 1 679 93 93 ILE CB C 39.031 0.189 1 680 93 93 ILE CG1 C 28.118 0.120 1 681 93 93 ILE CG2 C 16.576 0.043 1 682 93 93 ILE CD1 C 14.388 0.061 1 683 93 93 ILE N N 120.622 0.034 1 684 94 94 ALA H H 8.215 0.008 1 685 94 94 ALA HA H 3.722 0.010 1 686 94 94 ALA HB H 1.465 0.007 1 687 94 94 ALA C C 179.869 0.000 1 688 94 94 ALA CA C 55.400 0.048 1 689 94 94 ALA CB C 18.567 0.154 1 690 94 94 ALA N N 118.665 0.040 1 691 95 95 GLU H H 8.032 0.012 1 692 95 95 GLU HA H 4.078 0.008 1 693 95 95 GLU HB2 H 2.099 0.011 2 694 95 95 GLU HB3 H 2.192 0.012 2 695 95 95 GLU HG2 H 2.298 0.007 2 696 95 95 GLU HG3 H 2.435 0.008 2 697 95 95 GLU C C 179.496 0.000 1 698 95 95 GLU CA C 58.947 0.094 1 699 95 95 GLU CB C 29.740 0.080 1 700 95 95 GLU CG C 36.456 0.082 1 701 95 95 GLU N N 116.339 0.026 1 702 96 96 GLU H H 7.692 0.011 1 703 96 96 GLU HA H 4.183 0.010 1 704 96 96 GLU HB2 H 2.317 0.010 2 705 96 96 GLU HB3 H 1.788 0.012 2 706 96 96 GLU HG2 H 2.377 0.011 2 707 96 96 GLU HG3 H 2.073 0.010 2 708 96 96 GLU C C 177.716 0.000 1 709 96 96 GLU CA C 58.824 0.166 1 710 96 96 GLU CB C 29.223 0.161 1 711 96 96 GLU CG C 35.222 0.087 1 712 96 96 GLU N N 120.504 0.020 1 713 97 97 LEU H H 7.311 0.013 1 714 97 97 LEU HG H 1.509 0.010 1 715 97 97 LEU HD1 H 0.469 0.006 2 716 97 97 LEU HD2 H 0.529 0.009 2 717 97 97 LEU CA C 54.304 0.056 1 718 97 97 LEU CB C 41.985 0.079 1 719 97 97 LEU CG C 26.337 0.095 1 720 97 97 LEU CD1 C 26.395 0.044 2 721 97 97 LEU CD2 C 22.392 0.038 2 722 97 97 LEU N N 112.634 0.040 1 723 98 98 GLU H H 7.711 0.014 1 724 98 98 GLU HA H 3.839 0.017 1 725 98 98 GLU HB2 H 2.188 0.012 2 726 98 98 GLU HB3 H 2.188 0.012 2 727 98 98 GLU CA C 56.561 0.189 1 728 98 98 GLU CB C 27.334 0.183 1 729 101 101 PRO HA H 4.199 0.010 1 730 101 101 PRO C C 179.555 0.000 1 731 101 101 PRO CA C 66.036 0.090 1 732 101 101 PRO CB C 32.022 0.049 1 733 102 102 VAL H H 7.591 0.009 1 734 102 102 VAL HA H 4.310 0.008 1 735 102 102 VAL HB H 2.430 0.007 1 736 102 102 VAL HG1 H 1.072 0.015 2 737 102 102 VAL HG2 H 1.063 0.003 2 738 102 102 VAL C C 176.084 0.000 1 739 102 102 VAL CA C 63.520 0.055 1 740 102 102 VAL CB C 31.478 0.034 1 741 102 102 VAL CG1 C 20.508 0.244 2 742 102 102 VAL CG2 C 20.799 0.118 2 743 102 102 VAL N N 110.246 0.034 1 744 103 103 LYS H H 8.106 0.006 1 745 103 103 LYS HA H 4.914 0.005 1 746 103 103 LYS HB2 H 1.633 0.013 2 747 103 103 LYS HB3 H 1.633 0.013 2 748 103 103 LYS C C 177.579 0.000 1 749 103 103 LYS CA C 53.074 0.081 1 750 103 103 LYS CB C 33.258 0.043 1 751 103 103 LYS N N 116.508 0.032 1 752 104 104 ILE H H 7.596 0.005 1 753 104 104 ILE HA H 3.698 0.007 1 754 104 104 ILE HB H 2.050 0.008 1 755 104 104 ILE HG12 H 1.423 0.006 2 756 104 104 ILE HG13 H 1.423 0.006 2 757 104 104 ILE HG2 H 0.944 0.011 1 758 104 104 ILE HD1 H 0.758 0.010 1 759 104 104 ILE CA C 63.525 0.045 1 760 104 104 ILE CB C 37.542 0.062 1 761 104 104 ILE CG1 C 28.941 0.104 1 762 104 104 ILE CG2 C 17.675 0.115 1 763 104 104 ILE CD1 C 12.793 0.016 1 764 104 104 ILE N N 122.825 0.023 1 765 105 105 HIS HA H 4.307 0.013 1 766 105 105 HIS HB2 H 3.225 0.012 2 767 105 105 HIS HB3 H 3.225 0.012 2 768 105 105 HIS C C 177.034 0.000 1 769 105 105 HIS CA C 59.568 0.135 1 770 105 105 HIS CB C 29.259 0.079 1 771 106 106 CYS H H 7.450 0.009 1 772 106 106 CYS HA H 3.741 0.010 1 773 106 106 CYS HB2 H 2.584 0.009 2 774 106 106 CYS HB3 H 2.407 0.010 2 775 106 106 CYS C C 175.625 0.000 1 776 106 106 CYS CA C 63.312 0.146 1 777 106 106 CYS CB C 27.481 0.136 1 778 106 106 CYS N N 120.070 0.037 1 779 107 107 SER H H 7.450 0.007 1 780 107 107 SER HA H 3.856 0.014 1 781 107 107 SER HB2 H 4.389 0.016 2 782 107 107 SER HB3 H 4.389 0.016 2 783 107 107 SER C C 174.509 0.000 1 784 107 107 SER CA C 61.216 0.093 1 785 107 107 SER CB C 63.168 0.291 1 786 107 107 SER N N 113.576 0.046 1 787 108 108 ILE H H 6.751 0.012 1 788 108 108 ILE HA H 3.669 0.011 1 789 108 108 ILE HB H 1.834 0.016 1 790 108 108 ILE HG12 H 1.559 0.012 2 791 108 108 ILE HG13 H 1.559 0.012 2 792 108 108 ILE HG2 H 0.948 0.008 1 793 108 108 ILE HD1 H 0.833 0.006 1 794 108 108 ILE C C 176.874 0.000 1 795 108 108 ILE CA C 65.072 0.189 1 796 108 108 ILE CB C 38.595 0.182 1 797 108 108 ILE CG2 C 17.272 0.232 1 798 108 108 ILE CD1 C 13.225 0.117 1 799 108 108 ILE N N 126.592 0.033 1 800 109 109 LEU H H 8.003 0.007 1 801 109 109 LEU HA H 4.064 0.008 1 802 109 109 LEU HB2 H 1.676 0.013 2 803 109 109 LEU HB3 H 1.676 0.013 2 804 109 109 LEU HG H 1.810 0.014 1 805 109 109 LEU HD1 H 0.817 0.007 2 806 109 109 LEU HD2 H 0.871 0.014 2 807 109 109 LEU C C 177.594 0.000 1 808 109 109 LEU CA C 57.714 0.083 1 809 109 109 LEU CB C 41.846 0.071 1 810 109 109 LEU CG C 26.706 0.070 1 811 109 109 LEU CD1 C 24.250 0.080 2 812 109 109 LEU CD2 C 25.569 0.154 2 813 109 109 LEU N N 119.328 0.041 1 814 110 110 ALA H H 7.071 0.008 1 815 110 110 ALA HA H 3.994 0.005 1 816 110 110 ALA HB H 1.131 0.009 1 817 110 110 ALA C C 178.180 0.000 1 818 110 110 ALA CA C 55.169 0.045 1 819 110 110 ALA CB C 18.174 0.065 1 820 110 110 ALA N N 117.470 0.069 1 821 111 111 GLU H H 7.373 0.008 1 822 111 111 GLU HA H 3.722 0.007 1 823 111 111 GLU HB2 H 2.289 0.020 2 824 111 111 GLU HG3 H 2.453 0.019 2 825 111 111 GLU C C 177.922 0.000 1 826 111 111 GLU CA C 59.647 0.092 1 827 111 111 GLU CB C 29.544 0.065 1 828 111 111 GLU CG C 36.156 0.170 1 829 111 111 GLU N N 118.013 0.042 1 830 112 112 ASP H H 8.771 0.007 1 831 112 112 ASP HA H 4.350 0.013 1 832 112 112 ASP HB2 H 2.963 0.013 2 833 112 112 ASP HB3 H 2.516 0.010 2 834 112 112 ASP C C 179.868 0.000 1 835 112 112 ASP CA C 57.346 0.059 1 836 112 112 ASP CB C 39.807 0.100 1 837 112 112 ASP N N 119.418 0.024 1 838 113 113 ALA H H 8.960 0.006 1 839 113 113 ALA HA H 3.841 0.004 1 840 113 113 ALA HB H 1.429 0.011 1 841 113 113 ALA C C 179.283 0.000 1 842 113 113 ALA CA C 55.773 0.100 1 843 113 113 ALA CB C 18.104 0.215 1 844 113 113 ALA N N 124.637 0.026 1 845 114 114 ILE H H 7.868 0.010 1 846 114 114 ILE HA H 3.767 0.015 1 847 114 114 ILE HB H 2.067 0.013 1 848 114 114 ILE HG2 H 0.917 0.013 1 849 114 114 ILE HD1 H 0.824 0.008 1 850 114 114 ILE C C 177.779 0.000 1 851 114 114 ILE CA C 63.402 0.106 1 852 114 114 ILE CB C 37.328 0.082 1 853 114 114 ILE CG2 C 18.669 0.043 1 854 114 114 ILE CD1 C 13.360 0.196 1 855 114 114 ILE N N 118.097 0.037 1 856 115 115 LYS H H 7.973 0.006 1 857 115 115 LYS HA H 3.869 0.010 1 858 115 115 LYS HB2 H 1.954 0.012 2 859 115 115 LYS HB3 H 1.954 0.012 2 860 115 115 LYS HG2 H 1.418 0.010 2 861 115 115 LYS HG3 H 1.909 0.014 2 862 115 115 LYS HD2 H 1.786 0.012 2 863 115 115 LYS HD3 H 1.786 0.012 2 864 115 115 LYS HE2 H 3.063 0.027 2 865 115 115 LYS HE3 H 3.178 0.013 2 866 115 115 LYS C C 179.913 0.000 1 867 115 115 LYS CA C 61.057 0.095 1 868 115 115 LYS CB C 32.226 0.163 1 869 115 115 LYS CG C 27.973 0.176 1 870 115 115 LYS CD C 29.291 0.136 1 871 115 115 LYS CE C 42.986 0.127 1 872 115 115 LYS N N 119.586 0.035 1 873 116 116 ALA H H 8.545 0.008 1 874 116 116 ALA HA H 4.291 0.012 1 875 116 116 ALA HB H 1.544 0.010 1 876 116 116 ALA C C 180.019 0.000 1 877 116 116 ALA CA C 54.802 0.046 1 878 116 116 ALA CB C 18.026 0.073 1 879 116 116 ALA N N 122.711 0.028 1 880 117 117 ALA H H 8.431 0.007 1 881 117 117 ALA HA H 3.930 0.012 1 882 117 117 ALA HB H 1.470 0.009 1 883 117 117 ALA C C 179.692 0.000 1 884 117 117 ALA CA C 55.413 0.066 1 885 117 117 ALA CB C 17.985 0.211 1 886 117 117 ALA N N 124.626 0.057 1 887 118 118 ILE H H 8.247 0.008 1 888 118 118 ILE HA H 3.560 0.012 1 889 118 118 ILE HB H 1.921 0.014 1 890 118 118 ILE HG12 H 1.977 0.014 2 891 118 118 ILE HG13 H 1.977 0.014 2 892 118 118 ILE HG2 H 0.986 0.011 1 893 118 118 ILE HD1 H 0.887 0.008 1 894 118 118 ILE C C 177.412 0.000 1 895 118 118 ILE CA C 66.240 0.103 1 896 118 118 ILE CB C 38.801 0.100 1 897 118 118 ILE CG1 C 29.441 0.214 1 898 118 118 ILE CG2 C 17.286 0.061 1 899 118 118 ILE CD1 C 15.198 0.059 1 900 118 118 ILE N N 118.693 0.027 1 901 119 119 ALA H H 8.121 0.007 1 902 119 119 ALA HA H 4.126 0.013 1 903 119 119 ALA HB H 1.553 0.009 1 904 119 119 ALA C C 180.772 0.000 1 905 119 119 ALA CA C 55.211 0.154 1 906 119 119 ALA CB C 17.885 0.039 1 907 119 119 ALA N N 121.498 0.027 1 908 120 120 ASP H H 8.260 0.005 1 909 120 120 ASP HA H 4.466 0.008 1 910 120 120 ASP HB2 H 2.950 0.014 2 911 120 120 ASP HB3 H 2.950 0.014 2 912 120 120 ASP C C 178.379 0.000 1 913 120 120 ASP CA C 57.861 0.069 1 914 120 120 ASP CB C 43.713 0.077 1 915 120 120 ASP N N 119.702 0.040 1 916 121 121 TYR H H 8.225 0.008 1 917 121 121 TYR HA H 3.951 0.009 1 918 121 121 TYR HB2 H 2.899 0.016 2 919 121 121 TYR HB3 H 3.183 0.012 2 920 121 121 TYR HD1 H 6.725 0.011 3 921 121 121 TYR HD2 H 6.725 0.011 3 922 121 121 TYR C C 177.562 0.000 1 923 121 121 TYR CA C 62.350 0.056 1 924 121 121 TYR CB C 38.207 0.133 1 925 121 121 TYR N N 119.498 0.030 1 926 122 122 LYS H H 8.689 0.008 1 927 122 122 LYS HA H 3.612 0.009 1 928 122 122 LYS HB2 H 1.895 0.014 2 929 122 122 LYS HB3 H 1.895 0.014 2 930 122 122 LYS HG2 H 1.444 0.015 2 931 122 122 LYS HG3 H 1.921 0.014 2 932 122 122 LYS HD2 H 1.715 0.012 2 933 122 122 LYS HD3 H 1.715 0.012 2 934 122 122 LYS HE2 H 2.841 0.010 2 935 122 122 LYS HE3 H 2.960 0.009 2 936 122 122 LYS C C 179.463 0.000 1 937 122 122 LYS CA C 60.481 0.151 1 938 122 122 LYS CB C 32.511 0.110 1 939 122 122 LYS CG C 26.884 0.164 1 940 122 122 LYS CD C 29.776 0.183 1 941 122 122 LYS CE C 41.987 0.115 1 942 122 122 LYS N N 117.587 0.024 1 943 123 123 SER H H 8.210 0.006 1 944 123 123 SER HA H 4.255 0.005 1 945 123 123 SER HB2 H 4.084 0.011 2 946 123 123 SER HB3 H 4.084 0.011 2 947 123 123 SER C C 176.367 0.000 1 948 123 123 SER CA C 61.240 0.101 1 949 123 123 SER CB C 62.867 0.148 1 950 123 123 SER N N 114.995 0.020 1 951 124 124 LYS H H 7.522 0.006 1 952 124 124 LYS HA H 4.156 0.013 1 953 124 124 LYS HB2 H 1.861 0.024 2 954 124 124 LYS HB3 H 1.861 0.024 2 955 124 124 LYS HG2 H 1.411 0.005 2 956 124 124 LYS HG3 H 1.713 0.012 2 957 124 124 LYS HD2 H 1.727 0.006 2 958 124 124 LYS HD3 H 1.727 0.006 2 959 124 124 LYS HE2 H 3.008 0.012 2 960 124 124 LYS HE3 H 3.119 0.009 2 961 124 124 LYS C C 177.923 0.000 1 962 124 124 LYS CA C 58.400 0.050 1 963 124 124 LYS CB C 32.689 0.086 1 964 124 124 LYS CG C 25.820 0.060 1 965 124 124 LYS CD C 29.832 0.220 1 966 124 124 LYS CE C 42.813 0.106 1 967 124 124 LYS N N 121.407 0.016 1 968 125 125 ARG H H 7.445 0.011 1 969 125 125 ARG HA H 4.210 0.012 1 970 125 125 ARG HB2 H 1.569 0.006 2 971 125 125 ARG HB3 H 1.796 0.011 2 972 125 125 ARG HG2 H 1.437 0.020 2 973 125 125 ARG HG3 H 1.437 0.020 2 974 125 125 ARG HD2 H 2.968 0.007 2 975 125 125 ARG HD3 H 2.968 0.007 2 976 125 125 ARG C C 176.828 0.000 1 977 125 125 ARG CA C 55.981 0.090 1 978 125 125 ARG CB C 29.924 0.126 1 979 125 125 ARG CG C 25.912 0.130 1 980 125 125 ARG CD C 42.695 0.085 1 981 125 125 ARG N N 117.597 0.018 1 982 126 126 GLU H H 7.742 0.008 1 983 126 126 GLU HA H 4.208 0.010 1 984 126 126 GLU HB2 H 1.971 0.014 2 985 126 126 GLU HB3 H 2.036 0.016 2 986 126 126 GLU HG2 H 2.276 0.022 2 987 126 126 GLU HG3 H 2.344 0.010 2 988 126 126 GLU C C 176.121 0.000 1 989 126 126 GLU CA C 56.683 0.057 1 990 126 126 GLU CB C 30.185 0.030 1 991 126 126 GLU CG C 36.331 0.081 1 992 126 126 GLU N N 119.608 0.017 1 993 127 127 ALA H H 7.963 0.004 1 994 127 127 ALA HA H 4.325 0.008 1 995 127 127 ALA HB H 1.403 0.009 1 996 127 127 ALA C C 176.666 0.000 1 997 127 127 ALA CA C 52.482 0.021 1 998 127 127 ALA CB C 18.980 0.124 1 999 127 127 ALA N N 124.704 0.018 1 1000 128 128 LYS H H 7.772 0.007 1 1001 128 128 LYS HA H 4.141 0.002 1 1002 128 128 LYS HB2 H 1.709 0.005 2 1003 128 128 LYS HB3 H 1.827 0.006 2 1004 128 128 LYS HG2 H 1.405 0.003 2 1005 128 128 LYS HG3 H 1.405 0.003 2 1006 128 128 LYS HD2 H 1.660 0.004 2 1007 128 128 LYS HD3 H 1.660 0.004 2 1008 128 128 LYS HE2 H 2.990 0.010 2 1009 128 128 LYS HE3 H 2.990 0.010 2 1010 128 128 LYS CA C 57.749 0.231 1 1011 128 128 LYS CB C 33.602 0.094 1 1012 128 128 LYS CG C 24.747 0.058 1 1013 128 128 LYS CD C 29.052 0.067 1 1014 128 128 LYS CE C 42.237 0.038 1 1015 128 128 LYS N N 126.130 0.017 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $15N-IscU_aniso 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 DHN 16 ASN H 16 ASN N -16.8 $SPARKY ? ? . . DHN 18 GLY H 18 GLY N -14.85 $SPARKY ? ? . . DHN 19 SER H 19 SER N -13.23 $SPARKY ? ? . . DHN 20 PHE H 20 PHE N -19.84 $SPARKY ? ? . . DHN 24 ASP H 24 ASP N 10.88 $SPARKY ? ? . . DHN 25 GLU H 25 GLU N -9.2 $SPARKY ? ? . . DHN 26 ASN H 26 ASN N -12.74 $SPARKY ? ? . . DHN 27 VAL H 27 VAL N 2.6 $SPARKY ? ? . . DHN 28 GLY H 28 GLY N 1.29 $SPARKY ? ? . . DHN 29 SER H 29 SER N 4.84 $SPARKY ? ? . . DHN 30 GLY H 30 GLY N -9.73 $SPARKY ? ? . . DHN 31 MET H 31 MET N -10.87 $SPARKY ? ? . . DHN 32 VAL H 32 VAL N -12.63 $SPARKY ? ? . . DHN 33 GLY H 33 GLY N -3.05 $SPARKY ? ? . . DHN 34 ALA H 34 ALA N -4.98 $SPARKY ? ? . . DHN 44 GLN H 44 GLN N -0.91 $SPARKY ? ? . . DHN 45 ILE H 45 ILE N -4.26 $SPARKY ? ? . . DHN 46 LYS H 46 LYS N 4.19 $SPARKY ? ? . . DHN 47 VAL H 47 VAL N -1.3 $SPARKY ? ? . . DHN 48 ASN H 48 ASN N -0.91 $SPARKY ? ? . . DHN 49 ASP H 49 ASP N -14.84 $SPARKY ? ? . . DHN 50 GLU H 50 GLU N 1.43 $SPARKY ? ? . . DHN 51 GLY H 51 GLY N -7.68 $SPARKY ? ? . . DHN 52 ILE H 52 ILE N -10.03 $SPARKY ? ? . . DHN 53 ILE H 53 ILE N -4.1 $SPARKY ? ? . . DHN 54 GLU H 54 GLU N 0 $SPARKY ? ? . . DHN 56 ALA H 56 ALA N -12.77 $SPARKY ? ? . . DHN 57 ARG H 57 ARG N -11.25 $SPARKY ? ? . . DHN 58 PHE H 58 PHE N -10.56 $SPARKY ? ? . . DHN 59 LYS H 59 LYS N -15.73 $SPARKY ? ? . . DHN 74 THR H 74 THR N 11.56 $SPARKY ? ? . . DHN 75 GLU H 75 GLU N 6.54 $SPARKY ? ? . . DHN 76 TRP H 76 TRP N 4.49 $SPARKY ? ? . . DHN 76 TRP HE1 76 TRP NE1 -0.38 $SPARKY ? ? . . DHN 77 VAL H 77 VAL N 7.68 $SPARKY ? ? . . DHN 78 LYS H 78 LYS N 13.91 $SPARKY ? ? . . DHN 79 GLY H 79 GLY N 3.73 $SPARKY ? ? . . DHN 80 LYS H 80 LYS N 4.45 $SPARKY ? ? . . DHN 81 SER H 81 SER N -0.06 $SPARKY ? ? . . DHN 82 LEU H 82 LEU N 3.57 $SPARKY ? ? . . DHN 83 ASP H 83 ASP N 1.29 $SPARKY ? ? . . DHN 84 GLU H 84 GLU N -9.12 $SPARKY ? ? . . DHN 85 ALA H 85 ALA N 3.87 $SPARKY ? ? . . DHN 86 GLN H 86 GLN N 7.52 $SPARKY ? ? . . DHN 87 ALA H 87 ALA N -12.69 $SPARKY ? ? . . DHN 89 LYS H 89 LYS N -16.15 $SPARKY ? ? . . DHN 90 ASN H 90 ASN N -2.05 $SPARKY ? ? . . DHN 91 THR H 91 THR N -5.01 $SPARKY ? ? . . DHN 92 ASP H 92 ASP N 10.04 $SPARKY ? ? . . DHN 95 GLU H 95 GLU N 15.99 $SPARKY ? ? . . DHN 96 GLU H 96 GLU N 5.32 $SPARKY ? ? . . DHN 97 LEU H 97 LEU N -6.16 $SPARKY ? ? . . DHN 102 VAL H 102 VAL N 6.77 $SPARKY ? ? . . DHN 103 LYS H 103 LYS N 5.22 $SPARKY ? ? . . DHN 104 ILE H 104 ILE N -1.37 $SPARKY ? ? . . DHN 106 CYS H 106 CYS N 18.55 $SPARKY ? ? . . DHN 107 SER H 107 SER N 0.69 $SPARKY ? ? . . DHN 108 ILE H 108 ILE N 9.69 $SPARKY ? ? . . DHN 111 GLU H 111 GLU N 10.19 $SPARKY ? ? . . DHN 112 ASP H 112 ASP N 11.25 $SPARKY ? ? . . DHN 113 ALA H 113 ALA N 15.36 $SPARKY ? ? . . DHN 114 ILE H 114 ILE N 1.12 $SPARKY ? ? . . DHN 116 ALA H 116 ALA N 13.07 $SPARKY ? ? . . DHN 117 ALA H 117 ALA N 16.22 $SPARKY ? ? . . DHN 119 ALA H 119 ALA N 9.31 $SPARKY ? ? . . DHN 120 ASP H 120 ASP N 10.1 $SPARKY ? ? . . DHN 121 TYR H 121 TYR N 8.33 $SPARKY ? ? . . DHN 122 LYS H 122 LYS N 9.12 $SPARKY ? ? . . DHN 123 SER H 123 SER N 12.97 $SPARKY ? ? . . DHN 124 LYS H 124 LYS N 8.52 $SPARKY ? ? . . DHN 125 ARG H 125 ARG N 2.27 $SPARKY ? ? . . DHN 126 GLU H 126 GLU N 5.25 $SPARKY ? ? . . DHN 127 ALA H 127 ALA N 0.14 $SPARKY ? ? . . DHN 128 LYS H 128 LYS N -1.86 $SPARKY ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 750 _Text_data_format . _Text_data . save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $15N-IscU stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name IscU _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 16 ASN N 0.51235 0.005303 2 18 GLY N 0.5059 0.000424 3 19 SER N 0.41235 0.044053 4 20 PHE N 0.52185 0.001626 5 24 ASP N 0.5236 0.00099 6 25 GLU N 0.491 0.017253 7 26 ASN N 0.53735 0.001485 8 27 VAL N 0.64955 0.001344 9 28 GLY N 0.65925 0.012233 10 29 SER N 0.6587 0.014566 11 30 GLY N 0.6523 0.000707 12 31 MET N 0.6921 0.001414 13 32 VAL N 0.7185 0.006788 14 33 GLY N 0.6632 0.002263 15 34 ALA N 0.59835 0.000919 16 43 LEU N 0.6899 0.00099 17 44 GLN N 0.6914 0.008061 18 45 ILE N 0.7005 0.008202 19 46 LYS N 0.69625 0.004596 20 47 VAL N 0.68595 0.007566 21 48 ASN N 0.6621 0.003818 22 50 GLU N 0.70115 0.001344 23 51 GLY N 0.68505 0.002051 24 52 ILE N 0.72965 0.007425 25 53 ILE N 0.75425 0.005586 26 54 GLU N 0.7241 0.000283 27 55 ASP N 0.68585 0.001909 28 56 ALA N 0.6512 0.002121 29 57 ARG N 0.66905 0.006435 30 58 PHE N 0.5898 0.012869 31 59 LYS N 0.6347 0.001556 32 73 VAL N 0.72075 0.002899 33 74 THR N 0.642 0.010324 34 75 GLU N 0.67315 0.002192 35 76 TRP N 0.7017 0.008344 36 77 VAL N 0.73685 0.007142 37 78 LYS N 0.72275 0.003889 38 79 GLY N 0.6978 0.007495 39 80 LYS N 0.6593 0.006788 40 81 SER N 0.64355 0.00997 41 82 LEU N 0.6933 0.008344 42 83 ASP N 0.592 0.000141 43 84 GLU N 0.6581 0.001131 44 85 ALA N 0.71525 0.000778 45 86 GLN N 0.7399 0.005515 46 87 ALA N 0.68565 0.002475 47 89 LYS N 0.71215 0.01096 48 90 ASN N 0.59885 0.018597 49 91 THR N 0.49875 0.024819 50 92 ASP N 0.69055 0.007849 51 94 ALA N 0.7318 0.001273 52 95 GLU N 0.76335 0.001626 53 96 GLU N 0.7508 0.00495 54 97 LEU N 0.75545 0.00601 55 102 VAL N 0.52715 0.000212 56 103 LYS N 0.5835 0.004667 57 104 ILE N 0.65595 0.004455 58 106 CYS N 0.5438 0.001697 59 107 SER N 0.5607 0.02093 60 108 ILE N 0.71115 0.078701 61 110 ALA N 0.72075 0.010819 62 111 GLU N 0.7461 0.013435 63 112 ASP N 0.73775 0.019587 64 113 ALA N 0.76045 0.016476 65 114 ILE N 0.77835 0.024395 66 115 LYS N 0.63075 0.009687 67 116 ALA N 0.7689 0.00297 68 117 ALA N 0.73485 0.000212 69 118 ILE N 0.74705 0.002899 70 119 ALA N 0.71165 0.002899 71 120 ASP N 0.68715 0.016617 72 121 TYR N 0.6738 0.00099 73 122 LYS N 0.68665 0.011102 74 123 SER N 0.6642 0.003536 75 124 LYS N 0.6201 0.00198 76 125 ARG N 0.5969 0.002687 77 126 GLU N 0.45765 0.001344 78 127 ALA N 0.4222 0.00198 79 128 LYS N 0.7587 0.000283 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $15N-IscU stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name IscU _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 16 ASN N 0.03029 0.000933 . . 2 18 GLY N 0.05316 0.00058 . . 3 19 SER N 0.063125 0.004462 . . 4 20 PHE N 0.061185 0.001054 . . 5 24 ASP N 0.06282 0.001004 . . 6 25 GLU N 0.05027 0.000424 . . 7 26 ASN N 0.06351 0.000495 . . 8 27 VAL N 0.056455 0.000997 . . 9 28 GLY N 0.059715 7.07E-06 . . 10 29 SER N 0.05295 0.000424 . . 11 30 GLY N 0.05597 0.000269 . . 12 31 MET N 0.061625 0.000304 . . 13 32 VAL N 0.049775 0.000728 . . 14 33 GLY N 0.0574 0.000311 . . 15 34 ALA N 0.078865 7.07E-06 . . 16 43 LEU N 0.052185 0.000912 . . 17 44 GLN N 0.04089 0.001697 . . 18 45 ILE N 0.05629 0.000297 . . 19 46 LYS N 0.06395 0.000509 . . 20 47 VAL N 0.058565 0.000544 . . 21 48 ASN N 0.057355 0.000544 . . 22 50 GLU N 0.06289 0.000198 . . 23 51 GLY N 0.05936 0.000226 . . 24 52 ILE N 0.060755 0.000191 . . 25 53 ILE N 0.06363 0.000905 . . 26 54 GLU N 0.058115 0.000955 . . 27 55 ASP N 0.05929 0.000339 . . 28 56 ALA N 0.06137 0.000283 . . 29 57 ARG N 0.06025 0.000141 . . 30 58 PHE N 0.04951 0.000255 . . 31 59 LYS N 0.04695 0.00082 . . 32 73 VAL N 0.044895 0.000106 . . 33 74 THR N 0.04246 7.07E-05 . . 34 75 GLU N 0.052375 0.000205 . . 35 76 TRP N 0.051915 0.000346 . . 36 77 VAL N 0.048775 0.000148 . . 37 78 LYS N 0.05206 0.000226 . . 38 79 GLY N 0.05581 0.000636 . . 39 80 LYS N 0.05825 0.000368 . . 40 81 SER N 0.058495 0.000134 . . 41 82 LEU N 0.055115 4.95E-05 . . 42 83 ASP N 0.05918 0.00017 . . 43 84 GLU N 0.062575 9.19E-05 . . 44 85 ALA N 0.055275 0.000601 . . 45 86 GLN N 0.05239 0.000141 . . 46 87 ALA N 0.05582 0.000127 . . 47 89 LYS N 0.06483 0.000354 . . 48 90 ASN N 0.05074 0.000636 . . 49 91 THR N 0.0511 0.001457 . . 50 92 ASP N 0.056835 6.36E-05 . . 51 94 ALA N 0.052755 0.000559 . . 52 95 GLU N 0.055675 0.000559 . . 53 96 GLU N 0.05668 4.24E-05 . . 54 97 LEU N 0.04862 0.000113 . . 55 102 VAL N 0.040675 0.000233 . . 56 103 LYS N 0.044455 0.000191 . . 57 104 ILE N 0.051575 0.000912 . . 58 106 CYS N 0.04452 0.000368 . . 59 107 SER N 0.05106 0.000537 . . 60 108 ILE N 0.040935 0.000926 . . 61 110 ALA N 0.04836 0.000424 . . 62 111 GLU N 0.054335 0.00111 . . 63 112 ASP N 0.05019 0.000255 . . 64 113 ALA N 0.05608 0.001131 . . 65 114 ILE N 0.05399 0.000453 . . 66 115 LYS N 0.07238 0.001032 . . 67 116 ALA N 0.052545 3.54E-05 . . 68 117 ALA N 0.056415 0.000205 . . 69 118 ILE N 0.05509 0.00058 . . 70 119 ALA N 0.05554 0.000113 . . 71 120 ASP N 0.055705 0.001351 . . 72 121 TYR N 0.05551 0.00041 . . 73 122 LYS N 0.052415 0.000233 . . 74 123 SER N 0.05586 9.9E-05 . . 75 124 LYS N 0.05661 1.41E-05 . . 76 125 ARG N 0.063725 2.12E-05 . . 77 126 GLU N 0.093955 2.12E-05 . . 78 127 ALA N 0.1647 0.00099 . . 79 128 LYS N 0.33625 0.000354 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $SPARKY 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 IscU _Atom_one_atom_name H _Atom_two_atom_name N _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 16 ASN 0.92294 0.0788 18 GLY 0.88541 0.0003 20 PHE 0.86781 0.0026 24 ASP 0.76013 0.0368 25 GLU 0.7308 0.0332 26 ASN 0.74798 0.0556 27 VAL 0.80361 0.0072 28 GLY 0.83748 0.0714 29 SER 0.86884 0.1516 30 GLY 0.80018 0.0205 31 MET 0.73308 0.037 32 VAL 0.79567 0.0644 33 GLY 0.73034 0.0846 34 ALA 0.58946 0.0393 41 MET 0.84713 0.1159 43 LEU 0.82962 0.076 44 GLN 0.9501 0.0585 45 ILE 0.73895 0.0254 46 LYS 0.82475 0.0196 47 VAL 0.77498 0.0415 48 ASN 0.80208 0.0217 49 ASP 0.70756 0.1464 50 GLU 0.78318 0.0409 51 GLY 0.82416 0.0563 52 ILE 0.7901 0.0407 53 ILE 0.76016 0.0416 54 GLU 0.83188 0.0136 55 ASP 0.8356 0.0354 56 ALA 0.81558 0.017 57 ARG 0.82734 0.0069 58 PHE 0.8801 0.0165 59 LYS 0.73638 0.0787 73 VAL 0.72336 0.0416 74 THR 0.86476 0.081 75 GLU 0.85296 0.0066 76 TRP 0.8747 0.069 77 VAL 0.8354 0.0793 78 LYS 0.79237 0.017 79 GLY 0.80629 0.0289 80 LYS 0.77792 0.0174 81 SER 0.81494 0.0028 82 LEU 0.75814 0.0224 83 ASP 0.79411 0.0309 84 GLU 0.77542 0.0087 85 ALA 0.8066 0.0041 86 GLN 0.7769 0.029 87 ALA 0.77869 0.0053 89 LYS 0.7183 0.0214 90 ASN 0.85403 0.176 91 THR 0.88409 0.0518 92 ASP 0.7948 0.0171 94 ALA 0.7602 0.0243 95 GLU 0.75808 0.0605 96 GLU 0.84803 0.0178 97 LEU 0.8072 0.0817 102 VAL 0.74395 0.0838 103 LYS 0.75003 0.0328 104 ILE 0.9041 0.0742 106 CYS 0.84617 0.073 107 SER 0.88843 0.097 108 ILE 0.6417 0.1163 109 LEU 0.85046 0.1283 110 ALA 0.79112 0.0385 111 GLU 0.7749 0.1683 112 ASP 0.87573 0.0797 113 ALA 0.8952 0.1665 114 ILE 0.76334 0.0007 115 LYS 0.70769 0.0485 116 ALA 0.88048 0.0149 117 ALA 0.87998 0.0567 118 ILE 0.78194 0.0029 119 ALA 0.78832 0.0394 120 ASP 0.8257 0.0558 121 TYR 0.89613 0.0204 122 LYS 0.84257 0.0388 123 SER 0.83949 0.0218 124 LYS 0.8012 0.0196 125 ARG 0.66567 0.0368 126 GLU 0.54648 0.0009 127 ALA 0.07486 0.0103 128 LYS -0.6346 0.0065 stop_ save_