data_16603 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of apo-IscU ; _BMRB_accession_number 16603 _BMRB_flat_file_name bmr16603.str _Entry_type original _Submission_date 2009-11-10 _Accession_date 2009-11-10 _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 Fuzery Anna K. . 3 Tonelli Marco . . 4 Vickery Larry E. . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 457 "15N chemical shifts" 111 "residual dipolar couplings" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-01 update BMRB 'update entry citation' 2012-08-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17282 apo-IscU(WT) 7432 'Previous assignment information and 15N R1, R2, and heteronuclear NOE information' 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 13716 _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 13716 _Mol_thiol_state 'all free' loop_ _Biological_function 'Scaffolding Fe-S cluster assembly and enhancing Fe-S cluster transfer to the target apo-protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGAV 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 ALA 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) 100.00 128 100.00 100.00 6.32e-87 BMRB 16245 IscU 100.00 130 99.22 99.22 6.33e-86 BMRB 17282 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 17836 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 17837 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 17844 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 18359 IscU(D39V) 100.00 128 99.22 99.22 2.45e-86 BMRB 18360 IscU(E111A) 100.00 128 98.44 98.44 4.33e-85 BMRB 18361 IscU(N90A) 100.00 128 98.44 98.44 8.15e-85 BMRB 18362 IscU(S107A) 100.00 128 98.44 99.22 1.47e-85 BMRB 18381 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 18750 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 18754 IscU 100.00 128 99.22 99.22 5.74e-86 PDB 2KQK "Solution Structure Of Apo-Iscu(D39a)" 100.00 128 100.00 100.00 6.32e-87 PDB 2L4X "Solution Structure Of Apo-Iscu(Wt)" 100.00 128 99.22 99.22 5.74e-86 PDB 3LVL "Crystal Structure Of E.Coli Iscs-Iscu Complex" 99.22 129 99.21 99.21 7.31e-85 DBJ BAA16423 "scaffold protein [Escherichia coli str. K12 substr. W3110]" 100.00 128 99.22 99.22 5.74e-86 DBJ BAB36818 "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 99.22 99.22 5.74e-86 DBJ BAG78339 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 128 99.22 99.22 5.74e-86 DBJ BAI26774 "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" 100.00 128 99.22 99.22 5.74e-86 DBJ BAI31803 "scaffold protein IscU [Escherichia coli O103:H2 str. 12009]" 100.00 128 99.22 99.22 5.74e-86 EMBL CAD02745 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 97.66 99.22 6.55e-85 EMBL CAP76981 "NifU-like protein [Escherichia coli LF82]" 100.00 128 98.44 98.44 3.33e-85 EMBL CAQ32902 "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" 100.00 128 99.22 99.22 5.74e-86 EMBL CAQ88187 "scaffold protein [Escherichia fergusonii ATCC 35469]" 100.00 128 99.22 99.22 5.74e-86 EMBL CAQ99420 "scaffold protein [Escherichia coli IAI1]" 100.00 128 99.22 99.22 5.74e-86 GB AAC75582 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 99.22 99.22 5.74e-86 GB AAG57643 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 128 99.22 99.22 5.74e-86 GB AAL21436 "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 97.66 99.22 6.55e-85 GB AAN44075 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 128 99.22 99.22 5.74e-86 GB AAN81505 "NifU-like protein [Escherichia coli CFT073]" 100.00 128 99.22 99.22 5.74e-86 PIR AE0824 "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 128 97.66 99.22 6.55e-85 REF NP_311422 "scaffold protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 99.22 99.22 5.74e-86 REF NP_417024 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 99.22 99.22 5.74e-86 REF NP_457073 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 97.66 99.22 6.55e-85 REF NP_461477 "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 97.66 99.22 6.55e-85 REF NP_708368 "scaffold protein [Shigella flexneri 2a str. 301]" 100.00 128 99.22 99.22 5.74e-86 SP P0ACD4 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 99.22 99.22 5.74e-86 SP P0ACD5 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 99.22 99.22 5.74e-86 SP P0ACD6 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 99.22 99.22 5.74e-86 SP P0ACD7 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 99.22 99.22 5.74e-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 _Gene_mnemonic $IscU 'E. coli' 562 Eubacteria . Escherichia coli iscu 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_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8mM IscU(D39A)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU 0.8 mM [U-15N] TRIS 20 mM 'natural abundance' DSS 0.7 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU 2.0 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' DSS 0.7 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'filamentous virus' _Details 'solution with 13mg/mL Pf1 phage' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU 1.3 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' DSS 0.7 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'Pf1 phage' 3.9 mg 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_CYANA_3.0_intel _Saveframe_category software _Name CYANA_3.0_intel _Version 3.0_intel loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' 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_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_Atnos-Candid _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, T.' . . stop_ loop_ _Task 'data analysis' stop_ _Details 'Currently upgraded to Unio_08' 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 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 Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 $VNMRJ stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 $sample_2 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 4.226 0.001 1 2 5 5 GLU HG2 H 2.249 0.000 2 3 5 5 GLU HG3 H 2.249 0.000 2 4 5 5 GLU C C 176.066 0.000 1 5 5 5 GLU CA C 56.579 0.041 1 6 5 5 GLU CB C 30.247 0.000 1 7 5 5 GLU CG C 36.248 0.000 1 8 6 6 LYS H H 8.246 0.005 1 9 6 6 LYS HA H 4.283 0.010 1 10 6 6 LYS HB2 H 1.722 0.007 2 11 6 6 LYS HB3 H 1.722 0.007 2 12 6 6 LYS HG2 H 1.373 0.006 2 13 6 6 LYS HG3 H 1.373 0.006 2 14 6 6 LYS C C 176.225 0.000 1 15 6 6 LYS CA C 56.225 0.047 1 16 6 6 LYS CB C 33.133 0.041 1 17 6 6 LYS CD C 29.083 0.000 1 18 6 6 LYS CE C 42.152 0.000 1 19 6 6 LYS CG C 24.708 0.040 1 20 6 6 LYS N N 122.323 0.044 1 21 7 7 VAL H H 8.198 0.006 1 22 7 7 VAL HA H 4.054 0.004 1 23 7 7 VAL HB H 2.000 0.008 1 24 7 7 VAL HG1 H 0.887 0.011 2 25 7 7 VAL HG2 H 0.887 0.011 2 26 7 7 VAL C C 175.978 0.000 1 27 7 7 VAL CA C 62.400 0.062 1 28 7 7 VAL CB C 32.699 0.026 1 29 7 7 VAL CG1 C 21.023 0.030 2 30 7 7 VAL CG2 C 21.025 0.000 2 31 7 7 VAL N N 123.007 0.054 1 32 8 8 ILE H H 8.219 0.003 1 33 8 8 ILE HA H 4.122 0.006 1 34 8 8 ILE HB H 1.779 0.001 1 35 8 8 ILE HD1 H 0.824 0.004 1 36 8 8 ILE HG12 H 1.136 0.003 2 37 8 8 ILE HG13 H 1.424 0.004 2 38 8 8 ILE HG2 H 0.770 0.005 1 39 8 8 ILE C C 175.546 0.000 1 40 8 8 ILE CA C 60.847 0.013 1 41 8 8 ILE CB C 38.774 0.047 1 42 8 8 ILE CD1 C 12.928 0.071 1 43 8 8 ILE CG1 C 27.281 0.038 1 44 8 8 ILE CG2 C 17.447 0.017 1 45 8 8 ILE N N 125.062 0.020 1 46 9 9 ASP H H 8.287 0.004 1 47 9 9 ASP HA H 4.551 0.001 1 48 9 9 ASP HB2 H 2.643 0.000 2 49 9 9 ASP HB3 H 2.643 0.000 2 50 9 9 ASP CA C 54.188 0.036 1 51 9 9 ASP CB C 41.347 0.082 1 52 9 9 ASP N N 124.458 0.020 1 53 14 14 PRO HA H 4.703 0.002 1 54 14 14 PRO HB2 H 2.514 0.004 2 55 14 14 PRO HB3 H 2.514 0.004 2 56 14 14 PRO HD2 H 3.292 0.001 2 57 14 14 PRO HD3 H 3.474 0.003 2 58 14 14 PRO HG2 H 1.940 0.000 2 59 14 14 PRO HG3 H 1.940 0.000 2 60 14 14 PRO C C 177.302 0.000 1 61 14 14 PRO CA C 63.755 0.027 1 62 14 14 PRO CD C 50.184 0.025 1 63 15 15 ARG H H 9.325 0.006 1 64 15 15 ARG HA H 4.343 0.002 1 65 15 15 ARG HD2 H 3.041 0.003 2 66 15 15 ARG HD3 H 3.272 0.000 2 67 15 15 ARG HG2 H 1.692 0.001 2 68 15 15 ARG HG3 H 1.692 0.001 2 69 15 15 ARG C C 174.840 0.000 1 70 15 15 ARG CA C 55.572 0.046 1 71 15 15 ARG CD C 43.945 0.010 1 72 15 15 ARG CG C 28.265 0.005 1 73 15 15 ARG N N 123.516 0.022 1 74 16 16 ASN H H 8.289 0.004 1 75 16 16 ASN HA H 4.149 0.003 1 76 16 16 ASN HB2 H 3.490 0.005 2 77 16 16 ASN HB3 H 3.631 0.005 2 78 16 16 ASN C C 174.051 0.000 1 79 16 16 ASN CA C 54.298 0.048 1 80 16 16 ASN CB C 37.187 0.034 1 81 16 16 ASN N N 109.607 0.066 1 82 17 17 VAL H H 7.661 0.003 1 83 17 17 VAL HA H 3.565 0.003 1 84 17 17 VAL HB H 1.693 0.001 1 85 17 17 VAL HG1 H 0.658 0.001 2 86 17 17 VAL HG2 H 0.556 0.001 2 87 17 17 VAL C C 177.748 0.000 1 88 17 17 VAL CA C 62.249 0.071 1 89 17 17 VAL CB C 31.577 0.020 1 90 17 17 VAL CG1 C 20.953 0.008 2 91 17 17 VAL CG2 C 22.388 0.005 2 92 17 17 VAL N N 118.246 0.016 1 93 18 18 GLY H H 8.568 0.005 1 94 18 18 GLY HA2 H 3.552 0.012 2 95 18 18 GLY HA3 H 4.337 0.004 2 96 18 18 GLY C C 170.357 0.000 1 97 18 18 GLY CA C 44.636 0.028 1 98 18 18 GLY N N 115.075 0.046 1 99 19 19 SER H H 8.026 0.006 1 100 19 19 SER HA H 4.374 0.003 1 101 19 19 SER HB2 H 3.667 0.004 2 102 19 19 SER HB3 H 3.667 0.004 2 103 19 19 SER C C 173.091 0.000 1 104 19 19 SER CA C 56.902 0.032 1 105 19 19 SER CB C 65.978 0.058 1 106 19 19 SER N N 112.269 0.027 1 107 20 20 PHE H H 8.850 0.004 1 108 20 20 PHE HA H 4.895 0.003 1 109 20 20 PHE HB2 H 2.334 0.006 2 110 20 20 PHE HB3 H 3.400 0.004 2 111 20 20 PHE HD1 H 7.091 0.000 3 112 20 20 PHE HD2 H 7.091 0.000 3 113 20 20 PHE C C 177.321 0.000 1 114 20 20 PHE CA C 55.593 0.075 1 115 20 20 PHE CB C 41.962 0.127 1 116 20 20 PHE N N 120.563 0.013 1 117 21 21 ASP H H 8.240 0.003 1 118 21 21 ASP HA H 4.540 0.010 1 119 21 21 ASP HB2 H 2.624 0.004 2 120 21 21 ASP HB3 H 2.690 0.000 2 121 21 21 ASP C C 176.735 0.000 1 122 21 21 ASP CA C 54.697 0.038 1 123 21 21 ASP CB C 41.157 0.037 1 124 21 21 ASP N N 120.425 0.037 1 125 22 22 ASN H H 8.246 0.006 1 126 22 22 ASN CA C 57.208 0.000 1 127 22 22 ASN N N 121.457 0.019 1 128 23 23 ASN HA H 4.627 0.009 1 129 23 23 ASN HB2 H 2.761 0.004 2 130 23 23 ASN HB3 H 2.842 0.004 2 131 23 23 ASN HD21 H 7.805 0.002 2 132 23 23 ASN HD22 H 6.918 0.002 2 133 23 23 ASN C C 175.354 0.000 1 134 23 23 ASN CA C 53.342 0.042 1 135 23 23 ASN CB C 38.347 0.034 1 136 23 23 ASN ND2 N 113.537 0.061 1 137 24 24 ASP H H 7.526 0.001 1 138 24 24 ASP HA H 4.475 0.003 1 139 24 24 ASP HB2 H 2.673 0.002 2 140 24 24 ASP HB3 H 2.760 0.002 2 141 24 24 ASP C C 177.678 0.000 1 142 24 24 ASP CA C 54.745 0.023 1 143 24 24 ASP CB C 41.525 0.031 1 144 24 24 ASP N N 122.376 0.014 1 145 25 25 GLU H H 9.039 0.002 1 146 25 25 GLU HA H 4.168 0.005 1 147 25 25 GLU HB2 H 2.011 0.002 2 148 25 25 GLU HB3 H 2.102 0.000 2 149 25 25 GLU HG2 H 2.301 0.001 2 150 25 25 GLU HG3 H 2.301 0.001 2 151 25 25 GLU C C 175.775 0.000 1 152 25 25 GLU CA C 58.341 0.057 1 153 25 25 GLU CB C 29.503 0.017 1 154 25 25 GLU CG C 36.100 0.015 1 155 25 25 GLU N N 125.133 0.025 1 156 26 26 ASN H H 8.756 0.002 1 157 26 26 ASN HA H 5.024 0.002 1 158 26 26 ASN HB2 H 2.982 0.001 2 159 26 26 ASN HB3 H 3.345 0.001 2 160 26 26 ASN HD21 H 7.707 0.000 2 161 26 26 ASN HD22 H 6.927 0.000 2 162 26 26 ASN C C 173.003 0.000 1 163 26 26 ASN CA C 53.055 0.079 1 164 26 26 ASN CB C 38.297 0.018 1 165 26 26 ASN N N 115.945 0.015 1 166 26 26 ASN ND2 N 114.364 0.001 1 167 27 27 VAL H H 7.378 0.002 1 168 27 27 VAL HA H 5.351 0.002 1 169 27 27 VAL HB H 1.981 0.004 1 170 27 27 VAL HG1 H 0.620 0.002 2 171 27 27 VAL HG2 H 0.879 0.001 2 172 27 27 VAL C C 176.977 0.000 1 173 27 27 VAL CA C 59.984 0.029 1 174 27 27 VAL CB C 35.214 0.025 1 175 27 27 VAL CG1 C 22.131 0.090 2 176 27 27 VAL CG2 C 21.800 0.133 2 177 27 27 VAL N N 118.992 0.021 1 178 28 28 GLY H H 8.836 0.003 1 179 28 28 GLY HA2 H 3.828 0.001 2 180 28 28 GLY HA3 H 5.112 0.002 2 181 28 28 GLY C C 173.088 0.000 1 182 28 28 GLY CA C 44.317 0.022 1 183 28 28 GLY N N 112.472 0.021 1 184 29 29 SER H H 10.474 0.002 1 185 29 29 SER HA H 5.440 0.003 1 186 29 29 SER HB2 H 3.733 0.001 2 187 29 29 SER HB3 H 3.733 0.001 2 188 29 29 SER C C 172.420 0.000 1 189 29 29 SER CA C 57.635 0.039 1 190 29 29 SER CB C 64.738 0.056 1 191 29 29 SER N N 121.101 0.015 1 192 30 30 GLY H H 9.553 0.002 1 193 30 30 GLY HA2 H 3.611 0.003 2 194 30 30 GLY HA3 H 4.523 0.005 2 195 30 30 GLY C C 171.218 0.000 1 196 30 30 GLY CA C 44.598 0.024 1 197 30 30 GLY N N 112.930 0.016 1 198 31 31 MET H H 8.682 0.002 1 199 31 31 MET HA H 5.585 0.001 1 200 31 31 MET HB2 H 1.840 0.000 2 201 31 31 MET HB3 H 2.093 0.002 2 202 31 31 MET HE H 2.049 0.000 1 203 31 31 MET HG2 H 2.351 0.002 2 204 31 31 MET HG3 H 2.389 0.001 2 205 31 31 MET C C 174.737 0.000 1 206 31 31 MET CA C 55.130 0.029 1 207 31 31 MET CB C 34.835 0.017 1 208 31 31 MET CE C 17.318 0.000 1 209 31 31 MET CG C 32.129 0.023 1 210 31 31 MET N N 125.340 0.007 1 211 32 32 VAL H H 8.897 0.002 1 212 32 32 VAL HA H 4.801 0.002 1 213 32 32 VAL HB H 2.285 0.004 1 214 32 32 VAL HG1 H 0.903 0.000 2 215 32 32 VAL HG2 H 0.819 0.001 2 216 32 32 VAL C C 174.431 0.000 1 217 32 32 VAL CA C 59.316 0.033 1 218 32 32 VAL CB C 35.886 0.032 1 219 32 32 VAL CG1 C 20.175 0.032 2 220 32 32 VAL CG2 C 21.785 0.012 2 221 32 32 VAL N N 119.104 0.024 1 222 33 33 GLY H H 8.541 0.005 1 223 33 33 GLY HA2 H 4.177 0.005 2 224 33 33 GLY HA3 H 4.544 0.002 2 225 33 33 GLY C C 172.824 0.000 1 226 33 33 GLY CA C 44.511 0.021 1 227 33 33 GLY N N 108.019 0.014 1 228 34 34 ALA H H 8.108 0.005 1 229 34 34 ALA HA H 4.854 0.001 1 230 34 34 ALA HB H 1.488 0.001 1 231 34 34 ALA CA C 50.037 0.013 1 232 34 34 ALA CB C 20.133 0.020 1 233 34 34 ALA N N 121.470 0.033 1 234 35 35 PRO HA H 4.198 0.002 1 235 35 35 PRO HB2 H 1.950 0.000 2 236 35 35 PRO HB3 H 2.322 0.006 2 237 35 35 PRO HD2 H 3.694 0.000 2 238 35 35 PRO HD3 H 3.857 0.006 2 239 35 35 PRO HG2 H 1.942 0.000 2 240 35 35 PRO HG3 H 2.124 0.001 2 241 35 35 PRO CA C 65.353 0.011 1 242 35 35 PRO CB C 31.806 0.057 1 243 35 35 PRO CD C 50.530 0.002 1 244 35 35 PRO CG C 27.593 0.000 1 245 36 36 ALA HA H 4.157 0.000 1 246 36 36 ALA HB H 1.369 0.001 1 247 36 36 ALA C C 178.529 0.000 1 248 36 36 ALA CA C 54.512 0.032 1 249 36 36 ALA CB C 18.533 0.017 1 250 37 37 CYS H H 7.649 0.006 1 251 37 37 CYS HA H 4.685 0.014 1 252 37 37 CYS HB2 H 2.976 0.005 2 253 37 37 CYS HB3 H 3.035 0.004 2 254 37 37 CYS C C 175.161 0.000 1 255 37 37 CYS CA C 57.717 0.096 1 256 37 37 CYS CB C 28.808 0.037 1 257 37 37 CYS N N 111.933 0.042 1 258 38 38 GLY H H 7.907 0.004 1 259 38 38 GLY HA2 H 3.783 0.001 2 260 38 38 GLY HA3 H 4.174 0.002 2 261 38 38 GLY C C 173.220 0.000 1 262 38 38 GLY CA C 45.932 0.022 1 263 38 38 GLY N N 109.190 0.028 1 264 39 39 ALA H H 7.468 0.010 1 265 39 39 ALA HA H 5.080 0.001 1 266 39 39 ALA HB H 1.326 0.001 1 267 39 39 ALA C C 175.576 0.000 1 268 39 39 ALA CA C 52.031 0.069 1 269 39 39 ALA CB C 21.430 0.042 1 270 39 39 ALA N N 120.469 0.051 1 271 40 40 VAL H H 8.574 0.008 1 272 40 40 VAL HA H 4.550 0.002 1 273 40 40 VAL HB H 1.907 0.004 1 274 40 40 VAL HG1 H 0.808 0.000 2 275 40 40 VAL HG2 H 0.906 0.002 2 276 40 40 VAL C C 174.692 0.000 1 277 40 40 VAL CA C 61.875 0.104 1 278 40 40 VAL CB C 35.281 0.027 1 279 40 40 VAL CG1 C 20.945 0.001 2 280 40 40 VAL CG2 C 21.159 0.002 2 281 40 40 VAL N N 120.411 0.019 1 282 41 41 MET H H 9.007 0.003 1 283 41 41 MET HA H 5.077 0.002 1 284 41 41 MET HB2 H 1.667 0.002 2 285 41 41 MET HB3 H 1.667 0.002 2 286 41 41 MET HE H 1.909 0.000 1 287 41 41 MET HG2 H 2.213 0.001 2 288 41 41 MET HG3 H 2.310 0.001 2 289 41 41 MET C C 173.162 0.000 1 290 41 41 MET CA C 55.171 0.083 1 291 41 41 MET CB C 36.136 0.078 1 292 41 41 MET CE C 17.681 0.000 1 293 41 41 MET CG C 31.777 0.024 1 294 41 41 MET N N 126.240 0.039 1 295 42 42 LYS H H 8.418 0.009 1 296 42 42 LYS HA H 5.401 0.003 1 297 42 42 LYS HB2 H 1.814 0.003 2 298 42 42 LYS HB3 H 2.117 0.003 2 299 42 42 LYS HD2 H 1.689 0.001 2 300 42 42 LYS HD3 H 1.689 0.001 2 301 42 42 LYS HE2 H 2.821 0.007 2 302 42 42 LYS HE3 H 2.922 0.002 2 303 42 42 LYS HG2 H 1.232 0.001 2 304 42 42 LYS HG3 H 1.343 0.005 2 305 42 42 LYS C C 174.329 0.000 1 306 42 42 LYS CA C 54.927 0.026 1 307 42 42 LYS CB C 34.526 0.042 1 308 42 42 LYS CD C 30.174 0.035 1 309 42 42 LYS CE C 42.219 0.034 1 310 42 42 LYS CG C 25.591 0.025 1 311 42 42 LYS N N 125.269 0.058 1 312 43 43 LEU H H 8.992 0.003 1 313 43 43 LEU HA H 5.206 0.001 1 314 43 43 LEU HB2 H 1.260 0.001 2 315 43 43 LEU HB3 H 1.551 0.002 2 316 43 43 LEU HD1 H 0.734 0.001 2 317 43 43 LEU HD2 H 0.816 0.003 2 318 43 43 LEU HG H 1.548 0.006 1 319 43 43 LEU C C 175.264 0.000 1 320 43 43 LEU CA C 53.667 0.026 1 321 43 43 LEU CB C 46.495 0.013 1 322 43 43 LEU CD1 C 25.978 0.004 2 323 43 43 LEU CD2 C 25.757 0.003 2 324 43 43 LEU CG C 28.747 0.069 1 325 43 43 LEU N N 127.109 0.021 1 326 44 44 GLN H H 9.385 0.003 1 327 44 44 GLN HA H 5.969 0.002 1 328 44 44 GLN HB2 H 2.009 0.010 2 329 44 44 GLN HB3 H 2.072 0.001 2 330 44 44 GLN HG2 H 2.161 0.006 2 331 44 44 GLN HG3 H 2.499 0.004 2 332 44 44 GLN C C 175.207 0.000 1 333 44 44 GLN CA C 53.673 0.031 1 334 44 44 GLN CB C 36.001 0.047 1 335 44 44 GLN CG C 34.966 0.036 1 336 44 44 GLN N N 121.119 0.029 1 337 45 45 ILE H H 9.250 0.004 1 338 45 45 ILE HA H 5.088 0.002 1 339 45 45 ILE HB H 1.765 0.004 1 340 45 45 ILE HD1 H 0.513 0.003 1 341 45 45 ILE HG12 H 1.115 0.006 2 342 45 45 ILE HG13 H 1.462 0.004 2 343 45 45 ILE HG2 H 0.815 0.005 1 344 45 45 ILE C C 172.432 0.000 1 345 45 45 ILE CA C 58.965 0.040 1 346 45 45 ILE CB C 41.183 0.065 1 347 45 45 ILE CD1 C 13.416 0.000 1 348 45 45 ILE CG1 C 24.623 0.061 1 349 45 45 ILE CG2 C 17.412 0.012 1 350 45 45 ILE N N 113.119 0.018 1 351 46 46 LYS H H 8.309 0.004 1 352 46 46 LYS HA H 4.834 0.002 1 353 46 46 LYS HB2 H 0.513 0.002 2 354 46 46 LYS HB3 H 1.225 0.012 2 355 46 46 LYS HD2 H 1.058 0.014 2 356 46 46 LYS HD3 H 1.260 0.001 2 357 46 46 LYS HE2 H 2.265 0.001 2 358 46 46 LYS HE3 H 2.491 0.001 2 359 46 46 LYS HG2 H 0.737 0.004 2 360 46 46 LYS HG3 H 1.026 0.001 2 361 46 46 LYS C C 174.623 0.000 1 362 46 46 LYS CA C 54.865 0.026 1 363 46 46 LYS CB C 35.082 0.034 1 364 46 46 LYS CD C 29.236 0.013 1 365 46 46 LYS CE C 41.567 0.009 1 366 46 46 LYS CG C 24.937 0.009 1 367 46 46 LYS N N 123.797 0.025 1 368 47 47 VAL H H 8.552 0.003 1 369 47 47 VAL HA H 4.456 0.001 1 370 47 47 VAL HB H 1.363 0.002 1 371 47 47 VAL HG1 H 0.689 0.001 2 372 47 47 VAL HG2 H 0.009 0.001 2 373 47 47 VAL C C 176.543 0.000 1 374 47 47 VAL CA C 60.989 0.045 1 375 47 47 VAL CB C 33.926 0.057 1 376 47 47 VAL CG1 C 20.523 0.008 2 377 47 47 VAL CG2 C 21.377 0.005 2 378 47 47 VAL N N 128.522 0.022 1 379 48 48 ASN H H 8.936 0.003 1 380 48 48 ASN HA H 4.856 0.004 1 381 48 48 ASN HB2 H 2.868 0.005 2 382 48 48 ASN HB3 H 3.532 0.002 2 383 48 48 ASN HD21 H 6.674 0.000 2 384 48 48 ASN HD22 H 7.833 0.000 2 385 48 48 ASN C C 177.126 0.000 1 386 48 48 ASN CA C 51.332 0.029 1 387 48 48 ASN CB C 38.821 0.031 1 388 48 48 ASN N N 126.378 0.016 1 389 48 48 ASN ND2 N 111.071 0.001 1 390 49 49 ASP H H 8.418 0.004 1 391 49 49 ASP HA H 4.442 0.001 1 392 49 49 ASP HB2 H 2.696 0.002 2 393 49 49 ASP HB3 H 2.723 0.005 2 394 49 49 ASP C C 177.177 0.000 1 395 49 49 ASP CA C 56.643 0.031 1 396 49 49 ASP CB C 40.406 0.025 1 397 49 49 ASP N N 116.945 0.021 1 398 50 50 GLU H H 7.823 0.002 1 399 50 50 GLU HA H 4.391 0.001 1 400 50 50 GLU HB2 H 1.963 0.000 2 401 50 50 GLU HB3 H 2.228 0.003 2 402 50 50 GLU HG2 H 2.205 0.002 2 403 50 50 GLU HG3 H 2.205 0.002 2 404 50 50 GLU C C 176.581 0.000 1 405 50 50 GLU CA C 56.021 0.036 1 406 50 50 GLU CB C 30.011 0.054 1 407 50 50 GLU CG C 36.851 0.023 1 408 50 50 GLU N N 117.847 0.015 1 409 51 51 GLY H H 8.074 0.002 1 410 51 51 GLY HA2 H 3.461 0.002 2 411 51 51 GLY HA3 H 4.119 0.005 2 412 51 51 GLY C C 172.644 0.000 1 413 51 51 GLY CA C 45.735 0.023 1 414 51 51 GLY N N 107.816 0.008 1 415 52 52 ILE H H 7.539 0.001 1 416 52 52 ILE HA H 4.147 0.005 1 417 52 52 ILE HB H 1.819 0.006 1 418 52 52 ILE HD1 H 0.590 0.002 1 419 52 52 ILE HG12 H 1.150 0.004 2 420 52 52 ILE HG13 H 1.256 0.000 2 421 52 52 ILE HG2 H 0.537 0.002 1 422 52 52 ILE C C 175.394 0.000 1 423 52 52 ILE CA C 57.723 0.071 1 424 52 52 ILE CB C 37.723 0.027 1 425 52 52 ILE CD1 C 10.237 0.046 1 426 52 52 ILE CG1 C 27.433 0.081 1 427 52 52 ILE CG2 C 16.957 0.024 1 428 52 52 ILE N N 119.956 0.006 1 429 53 53 ILE H H 8.724 0.004 1 430 53 53 ILE HA H 3.966 0.003 1 431 53 53 ILE HB H 2.374 0.003 1 432 53 53 ILE HD1 H 0.730 0.003 1 433 53 53 ILE HG12 H 0.611 0.002 2 434 53 53 ILE HG13 H 1.688 0.002 2 435 53 53 ILE HG2 H 0.773 0.002 1 436 53 53 ILE C C 174.600 0.000 1 437 53 53 ILE CA C 62.536 0.040 1 438 53 53 ILE CB C 36.500 0.056 1 439 53 53 ILE CD1 C 14.651 0.016 1 440 53 53 ILE CG1 C 29.339 0.058 1 441 53 53 ILE CG2 C 18.439 0.057 1 442 53 53 ILE N N 127.137 0.021 1 443 54 54 GLU H H 8.934 0.004 1 444 54 54 GLU HA H 4.434 0.004 1 445 54 54 GLU HB2 H 1.864 0.005 2 446 54 54 GLU HB3 H 1.936 0.005 2 447 54 54 GLU HG2 H 2.075 0.014 2 448 54 54 GLU HG3 H 2.075 0.014 2 449 54 54 GLU C C 176.052 0.000 1 450 54 54 GLU CA C 56.320 0.046 1 451 54 54 GLU CB C 31.996 0.012 1 452 54 54 GLU CG C 36.423 0.028 1 453 54 54 GLU N N 130.328 0.023 1 454 55 55 ASP H H 8.042 0.002 1 455 55 55 ASP HA H 4.871 0.001 1 456 55 55 ASP HB2 H 2.537 0.004 2 457 55 55 ASP HB3 H 2.796 0.001 2 458 55 55 ASP C C 172.425 0.000 1 459 55 55 ASP CA C 52.795 0.037 1 460 55 55 ASP CB C 44.046 0.057 1 461 55 55 ASP N N 115.960 0.010 1 462 56 56 ALA H H 8.965 0.002 1 463 56 56 ALA HA H 5.447 0.001 1 464 56 56 ALA HB H 1.420 0.001 1 465 56 56 ALA C C 174.843 0.000 1 466 56 56 ALA CA C 52.130 0.024 1 467 56 56 ALA CB C 22.871 0.020 1 468 56 56 ALA N N 123.686 0.015 1 469 57 57 ARG H H 8.853 0.002 1 470 57 57 ARG HA H 5.392 0.003 1 471 57 57 ARG HB2 H 0.718 0.010 2 472 57 57 ARG HB3 H 1.225 0.002 2 473 57 57 ARG HD2 H 1.546 0.004 2 474 57 57 ARG HD3 H 2.630 0.002 2 475 57 57 ARG HG2 H 0.273 0.002 2 476 57 57 ARG HG3 H 0.744 0.007 2 477 57 57 ARG C C 174.453 0.000 1 478 57 57 ARG CA C 53.438 0.027 1 479 57 57 ARG CB C 36.743 0.062 1 480 57 57 ARG CD C 42.793 0.027 1 481 57 57 ARG CG C 27.026 0.061 1 482 57 57 ARG N N 118.005 0.016 1 483 58 58 PHE H H 8.456 0.003 1 484 58 58 PHE HA H 5.868 0.001 1 485 58 58 PHE HB2 H 2.728 0.007 2 486 58 58 PHE HB3 H 3.157 0.001 2 487 58 58 PHE C C 172.737 0.000 1 488 58 58 PHE CA C 56.096 0.044 1 489 58 58 PHE CB C 43.476 0.058 1 490 58 58 PHE N N 116.980 0.040 1 491 59 59 LYS H H 8.734 0.007 1 492 59 59 LYS HA H 4.229 0.000 1 493 59 59 LYS HB2 H 1.573 0.008 2 494 59 59 LYS HB3 H 1.573 0.008 2 495 59 59 LYS HD2 H 1.493 0.002 2 496 59 59 LYS HD3 H 1.493 0.002 2 497 59 59 LYS HE2 H 2.648 0.000 2 498 59 59 LYS HE3 H 2.736 0.000 2 499 59 59 LYS HG2 H 1.232 0.003 2 500 59 59 LYS HG3 H 1.232 0.003 2 501 59 59 LYS CA C 56.674 0.000 1 502 59 59 LYS CB C 35.388 0.031 1 503 59 59 LYS CD C 28.847 0.010 1 504 59 59 LYS CG C 24.336 0.014 1 505 59 59 LYS N N 119.698 0.034 1 506 61 61 TYR HA H 4.876 0.002 1 507 61 61 TYR HB2 H 2.870 0.009 2 508 61 61 TYR HB3 H 2.998 0.003 2 509 61 61 TYR HD1 H 6.732 0.000 3 510 61 61 TYR HD2 H 7.077 0.003 3 511 61 61 TYR C C 174.208 0.000 1 512 61 61 TYR CA C 55.949 0.015 1 513 61 61 TYR CB C 39.424 0.017 1 514 61 61 TYR CD1 C 132.544 0.000 3 515 61 61 TYR CD2 C 133.440 0.000 3 516 62 62 GLY H H 8.064 0.005 1 517 62 62 GLY HA2 H 3.965 0.003 2 518 62 62 GLY HA3 H 4.136 0.002 2 519 62 62 GLY C C 171.160 0.000 1 520 62 62 GLY CA C 45.370 0.015 1 521 62 62 GLY N N 110.312 0.075 1 522 63 63 CYS H H 7.442 0.004 1 523 63 63 CYS HA H 4.760 0.000 1 524 63 63 CYS HB2 H 2.963 0.003 2 525 63 63 CYS HB3 H 3.439 0.002 2 526 63 63 CYS CA C 57.862 0.041 1 527 63 63 CYS CB C 30.805 0.016 1 528 63 63 CYS N N 118.314 0.047 1 529 68 68 ALA HA H 3.898 0.001 1 530 68 68 ALA HB H 0.988 0.007 1 531 68 68 ALA C C 178.823 0.000 1 532 68 68 ALA CA C 54.973 0.021 1 533 68 68 ALA CB C 19.328 0.143 1 534 69 69 SER H H 7.526 0.003 1 535 69 69 SER HA H 3.592 0.004 1 536 69 69 SER HB2 H 3.132 0.003 2 537 69 69 SER HB3 H 3.132 0.003 2 538 69 69 SER C C 174.556 0.000 1 539 69 69 SER CA C 62.980 0.144 1 540 69 69 SER CB C 63.513 0.036 1 541 69 69 SER N N 112.084 0.040 1 542 70 70 SER H H 7.092 0.005 1 543 70 70 SER HA H 3.595 0.002 1 544 70 70 SER HB2 H 2.723 0.002 2 545 70 70 SER HB3 H 2.909 0.001 2 546 70 70 SER C C 174.395 0.000 1 547 70 70 SER CA C 61.126 0.060 1 548 70 70 SER CB C 62.436 0.087 1 549 70 70 SER N N 114.994 0.046 1 550 71 71 SER H H 7.610 0.003 1 551 71 71 SER HA H 4.076 0.003 1 552 71 71 SER C C 176.995 0.000 1 553 71 71 SER CA C 60.782 0.036 1 554 71 71 SER CB C 62.099 0.060 1 555 71 71 SER N N 117.416 0.038 1 556 72 72 LEU H H 7.840 0.005 1 557 72 72 LEU HA H 3.290 0.002 1 558 72 72 LEU HB2 H 0.551 0.003 2 559 72 72 LEU HB3 H 1.201 0.001 2 560 72 72 LEU HD1 H 0.277 0.003 2 561 72 72 LEU HD2 H 0.105 0.001 2 562 72 72 LEU C C 178.764 0.000 1 563 72 72 LEU CA C 58.060 0.061 1 564 72 72 LEU CB C 42.062 0.106 1 565 72 72 LEU CD1 C 23.259 0.043 2 566 72 72 LEU CD2 C 26.537 0.033 2 567 72 72 LEU N N 118.543 0.049 1 568 73 73 VAL H H 7.455 0.008 1 569 73 73 VAL HA H 3.593 0.001 1 570 73 73 VAL HB H 2.007 0.002 1 571 73 73 VAL HG1 H 0.847 0.005 2 572 73 73 VAL HG2 H 0.937 0.001 2 573 73 73 VAL C C 177.299 0.000 1 574 73 73 VAL CA C 67.010 0.031 1 575 73 73 VAL CB C 31.301 0.058 1 576 73 73 VAL CG1 C 22.704 0.014 2 577 73 73 VAL CG2 C 23.291 0.018 2 578 73 73 VAL N N 113.713 0.039 1 579 74 74 THR H H 7.715 0.005 1 580 74 74 THR HA H 3.844 0.002 1 581 74 74 THR HB H 4.084 0.002 1 582 74 74 THR HG2 H 1.361 0.001 1 583 74 74 THR C C 175.145 0.000 1 584 74 74 THR CA C 65.940 0.081 1 585 74 74 THR CB C 68.394 0.059 1 586 74 74 THR CG2 C 23.750 0.020 1 587 74 74 THR N N 109.780 0.023 1 588 75 75 GLU H H 7.281 0.004 1 589 75 75 GLU HA H 4.314 0.001 1 590 75 75 GLU HB2 H 2.205 0.005 2 591 75 75 GLU HB3 H 2.321 0.008 2 592 75 75 GLU HG2 H 2.298 0.002 2 593 75 75 GLU HG3 H 2.390 0.002 2 594 75 75 GLU C C 179.701 0.000 1 595 75 75 GLU CA C 58.377 0.022 1 596 75 75 GLU CB C 30.420 0.018 1 597 75 75 GLU CG C 36.992 0.012 1 598 75 75 GLU N N 117.521 0.023 1 599 76 76 TRP H H 8.669 0.003 1 600 76 76 TRP HA H 4.503 0.003 1 601 76 76 TRP HB2 H 3.097 0.007 2 602 76 76 TRP HB3 H 3.321 0.005 2 603 76 76 TRP HD1 H 7.160 0.001 1 604 76 76 TRP HE1 H 10.293 0.000 1 605 76 76 TRP C C 178.494 0.000 1 606 76 76 TRP CA C 58.968 0.032 1 607 76 76 TRP CB C 30.131 0.038 1 608 76 76 TRP CD1 C 124.861 0.000 1 609 76 76 TRP N N 120.068 0.015 1 610 76 76 TRP NE1 N 129.117 0.000 1 611 77 77 VAL H H 8.140 0.003 1 612 77 77 VAL HA H 3.895 0.004 1 613 77 77 VAL HB H 2.388 0.002 1 614 77 77 VAL HG1 H 0.983 0.002 2 615 77 77 VAL HG2 H 1.084 0.000 2 616 77 77 VAL C C 175.466 0.000 1 617 77 77 VAL CA C 63.758 0.068 1 618 77 77 VAL CB C 31.632 0.035 1 619 77 77 VAL CG1 C 19.175 0.006 2 620 77 77 VAL CG2 C 22.019 0.009 2 621 77 77 VAL N N 107.832 0.025 1 622 78 78 LYS H H 6.708 0.002 1 623 78 78 LYS HA H 3.696 0.002 1 624 78 78 LYS HB2 H 1.765 0.004 2 625 78 78 LYS HB3 H 1.847 0.006 2 626 78 78 LYS HD2 H 1.862 0.000 2 627 78 78 LYS HD3 H 1.916 0.001 2 628 78 78 LYS HE2 H 3.195 0.002 2 629 78 78 LYS HE3 H 3.195 0.002 2 630 78 78 LYS HG2 H 1.015 0.004 2 631 78 78 LYS HG3 H 2.083 0.003 2 632 78 78 LYS C C 177.732 0.000 1 633 78 78 LYS CA C 59.151 0.039 1 634 78 78 LYS CB C 32.152 0.018 1 635 78 78 LYS CD C 30.435 0.030 1 636 78 78 LYS CE C 42.127 0.037 1 637 78 78 LYS CG C 26.149 0.024 1 638 78 78 LYS N N 118.108 0.021 1 639 79 79 GLY H H 9.449 0.004 1 640 79 79 GLY HA2 H 3.483 0.004 2 641 79 79 GLY HA3 H 4.198 0.005 2 642 79 79 GLY C C 174.169 0.000 1 643 79 79 GLY CA C 45.297 0.072 1 644 79 79 GLY N N 112.572 0.020 1 645 80 80 LYS H H 7.911 0.002 1 646 80 80 LYS HA H 4.564 0.006 1 647 80 80 LYS HB2 H 1.888 0.003 2 648 80 80 LYS HB3 H 2.020 0.004 2 649 80 80 LYS HD2 H 1.224 0.009 2 650 80 80 LYS HD3 H 1.323 0.005 2 651 80 80 LYS HE2 H 2.532 0.003 2 652 80 80 LYS HE3 H 2.713 0.004 2 653 80 80 LYS HG2 H 1.163 0.002 2 654 80 80 LYS HG3 H 1.241 0.000 2 655 80 80 LYS C C 176.120 0.000 1 656 80 80 LYS CA C 54.730 0.025 1 657 80 80 LYS CB C 33.931 0.025 1 658 80 80 LYS CD C 28.475 0.022 1 659 80 80 LYS CE C 42.455 0.044 1 660 80 80 LYS CG C 26.006 0.015 1 661 80 80 LYS N N 120.274 0.010 1 662 81 81 SER H H 9.010 0.004 1 663 81 81 SER HA H 4.981 0.002 1 664 81 81 SER HB2 H 3.924 0.002 2 665 81 81 SER HB3 H 4.402 0.002 2 666 81 81 SER C C 175.427 0.000 1 667 81 81 SER CA C 57.119 0.046 1 668 81 81 SER CB C 65.102 0.061 1 669 81 81 SER N N 116.232 0.014 1 670 82 82 LEU H H 8.033 0.003 1 671 82 82 LEU HA H 3.918 0.002 1 672 82 82 LEU HB2 H 1.434 0.003 2 673 82 82 LEU HB3 H 1.973 0.002 2 674 82 82 LEU HD1 H 1.013 0.002 2 675 82 82 LEU HD2 H 0.678 0.001 2 676 82 82 LEU HG H 1.854 0.002 1 677 82 82 LEU C C 178.997 0.000 1 678 82 82 LEU CA C 58.811 0.038 1 679 82 82 LEU CB C 41.092 0.015 1 680 82 82 LEU CD1 C 26.452 0.034 2 681 82 82 LEU CD2 C 22.962 0.014 2 682 82 82 LEU CG C 26.624 0.015 1 683 82 82 LEU N N 118.564 0.018 1 684 83 83 ASP H H 8.146 0.002 1 685 83 83 ASP HA H 4.343 0.002 1 686 83 83 ASP HB2 H 2.487 0.002 2 687 83 83 ASP HB3 H 2.571 0.004 2 688 83 83 ASP C C 179.233 0.000 1 689 83 83 ASP CA C 57.359 0.015 1 690 83 83 ASP CB C 40.554 0.016 1 691 83 83 ASP N N 116.088 0.012 1 692 84 84 GLU H H 7.812 0.002 1 693 84 84 GLU HA H 3.979 0.005 1 694 84 84 GLU HB2 H 1.831 0.003 2 695 84 84 GLU HB3 H 2.334 0.000 2 696 84 84 GLU HG2 H 2.185 0.004 2 697 84 84 GLU HG3 H 2.337 0.001 2 698 84 84 GLU C C 180.058 0.000 1 699 84 84 GLU CA C 58.919 0.019 1 700 84 84 GLU CB C 30.529 0.016 1 701 84 84 GLU CG C 37.274 0.028 1 702 84 84 GLU N N 120.808 0.011 1 703 85 85 ALA H H 8.688 0.002 1 704 85 85 ALA HA H 4.094 0.002 1 705 85 85 ALA HB H 1.364 0.002 1 706 85 85 ALA C C 178.474 0.000 1 707 85 85 ALA CA C 54.685 0.012 1 708 85 85 ALA CB C 18.553 0.027 1 709 85 85 ALA N N 122.674 0.020 1 710 86 86 GLN H H 7.875 0.002 1 711 86 86 GLN HA H 3.853 0.004 1 712 86 86 GLN HB2 H 2.155 0.002 2 713 86 86 GLN HB3 H 2.329 0.001 2 714 86 86 GLN HE21 H 6.800 0.002 2 715 86 86 GLN HE22 H 7.343 0.001 2 716 86 86 GLN HG2 H 2.529 0.001 2 717 86 86 GLN HG3 H 2.529 0.001 2 718 86 86 GLN C C 174.749 0.000 1 719 86 86 GLN CA C 57.551 0.030 1 720 86 86 GLN CB C 28.744 0.032 1 721 86 86 GLN CG C 34.353 0.016 1 722 86 86 GLN N N 115.483 0.010 1 723 86 86 GLN NE2 N 109.723 0.192 1 724 87 87 ALA H H 7.111 0.002 1 725 87 87 ALA HA H 4.304 0.001 1 726 87 87 ALA HB H 1.467 0.001 1 727 87 87 ALA C C 177.779 0.000 1 728 87 87 ALA CA C 51.849 0.018 1 729 87 87 ALA CB C 18.936 0.020 1 730 87 87 ALA N N 117.909 0.015 1 731 88 88 ILE H H 7.099 0.001 1 732 88 88 ILE HA H 3.737 0.002 1 733 88 88 ILE HB H 1.831 0.005 1 734 88 88 ILE HD1 H 0.725 0.004 1 735 88 88 ILE HG12 H 0.929 0.005 2 736 88 88 ILE HG13 H 1.559 0.006 2 737 88 88 ILE HG2 H 0.913 0.009 1 738 88 88 ILE C C 174.473 0.000 1 739 88 88 ILE CA C 62.932 0.074 1 740 88 88 ILE CB C 37.814 0.047 1 741 88 88 ILE CD1 C 14.494 0.043 1 742 88 88 ILE CG1 C 28.445 0.059 1 743 88 88 ILE CG2 C 16.899 0.072 1 744 88 88 ILE N N 120.612 0.012 1 745 89 89 LYS H H 8.448 0.003 1 746 89 89 LYS HA H 4.788 0.002 1 747 89 89 LYS HB2 H 1.708 0.006 2 748 89 89 LYS HB3 H 1.880 0.006 2 749 89 89 LYS HD2 H 1.676 0.000 2 750 89 89 LYS HD3 H 1.707 0.000 2 751 89 89 LYS HE2 H 3.003 0.002 2 752 89 89 LYS HE3 H 3.052 0.001 2 753 89 89 LYS HG2 H 1.516 0.001 2 754 89 89 LYS HG3 H 1.592 0.001 2 755 89 89 LYS C C 179.175 0.000 1 756 89 89 LYS CA C 53.929 0.056 1 757 89 89 LYS CB C 35.704 0.037 1 758 89 89 LYS CD C 28.651 0.042 1 759 89 89 LYS CE C 41.736 0.016 1 760 89 89 LYS CG C 24.229 0.038 1 761 89 89 LYS N N 125.207 0.028 1 762 90 90 ASN H H 9.448 0.005 1 763 90 90 ASN HA H 4.092 0.003 1 764 90 90 ASN HB2 H 2.448 0.004 2 765 90 90 ASN HB3 H 2.942 0.006 2 766 90 90 ASN HD21 H 7.243 0.000 2 767 90 90 ASN HD22 H 7.846 0.000 2 768 90 90 ASN C C 176.040 0.000 1 769 90 90 ASN CA C 57.306 0.010 1 770 90 90 ASN CB C 38.090 0.041 1 771 90 90 ASN N N 121.365 0.034 1 772 90 90 ASN ND2 N 116.872 0.023 1 773 91 91 THR H H 7.208 0.005 1 774 91 91 THR HA H 3.968 0.001 1 775 91 91 THR HB H 4.239 0.001 1 776 91 91 THR HG2 H 1.235 0.001 1 777 91 91 THR C C 176.689 0.000 1 778 91 91 THR CA C 64.597 0.060 1 779 91 91 THR CB C 67.476 0.015 1 780 91 91 THR CG2 C 22.584 0.025 1 781 91 91 THR N N 109.978 0.018 1 782 92 92 ASP H H 7.137 0.002 1 783 92 92 ASP HA H 4.521 0.004 1 784 92 92 ASP HB2 H 2.852 0.005 2 785 92 92 ASP HB3 H 3.039 0.004 2 786 92 92 ASP C C 178.886 0.000 1 787 92 92 ASP CA C 57.554 0.018 1 788 92 92 ASP CB C 40.865 0.071 1 789 92 92 ASP N N 122.002 0.023 1 790 93 93 ILE H H 7.148 0.004 1 791 93 93 ILE HA H 3.365 0.002 1 792 93 93 ILE HB H 1.862 0.004 1 793 93 93 ILE HD1 H 0.660 0.005 1 794 93 93 ILE HG12 H 0.630 0.003 2 795 93 93 ILE HG13 H 1.620 0.002 2 796 93 93 ILE HG2 H 0.579 0.002 1 797 93 93 ILE C C 176.536 0.000 1 798 93 93 ILE CA C 64.450 0.039 1 799 93 93 ILE CB C 39.152 0.123 1 800 93 93 ILE CD1 C 14.452 0.018 1 801 93 93 ILE CG1 C 28.188 0.034 1 802 93 93 ILE CG2 C 16.640 0.030 1 803 93 93 ILE N N 120.716 0.039 1 804 94 94 ALA H H 8.232 0.006 1 805 94 94 ALA HA H 3.723 0.001 1 806 94 94 ALA HB H 1.472 0.001 1 807 94 94 ALA C C 179.829 0.000 1 808 94 94 ALA CA C 55.400 0.036 1 809 94 94 ALA CB C 18.578 0.027 1 810 94 94 ALA N N 118.767 0.034 1 811 95 95 GLU H H 8.057 0.001 1 812 95 95 GLU HA H 4.089 0.001 1 813 95 95 GLU HB2 H 2.105 0.003 2 814 95 95 GLU HB3 H 2.205 0.001 2 815 95 95 GLU HG2 H 2.309 0.001 2 816 95 95 GLU HG3 H 2.446 0.003 2 817 95 95 GLU C C 179.559 0.000 1 818 95 95 GLU CA C 58.997 0.039 1 819 95 95 GLU CB C 29.751 0.012 1 820 95 95 GLU CG C 36.516 0.017 1 821 95 95 GLU N N 116.420 0.008 1 822 96 96 GLU H H 7.697 0.002 1 823 96 96 GLU HA H 4.205 0.001 1 824 96 96 GLU HB2 H 1.796 0.001 2 825 96 96 GLU HB3 H 2.348 0.004 2 826 96 96 GLU HG2 H 2.087 0.003 2 827 96 96 GLU HG3 H 2.396 0.002 2 828 96 96 GLU C C 177.790 0.000 1 829 96 96 GLU CA C 58.937 0.011 1 830 96 96 GLU CB C 29.220 0.047 1 831 96 96 GLU CG C 35.205 0.016 1 832 96 96 GLU N N 120.561 0.011 1 833 97 97 LEU H H 7.333 0.003 1 834 97 97 LEU HA H 4.208 0.004 1 835 97 97 LEU HB2 H 1.477 0.020 2 836 97 97 LEU HB3 H 1.477 0.020 2 837 97 97 LEU HD1 H 0.526 0.004 2 838 97 97 LEU HD2 H 0.451 0.002 2 839 97 97 LEU HG H 1.513 0.004 1 840 97 97 LEU C C 175.231 0.000 1 841 97 97 LEU CA C 54.297 0.051 1 842 97 97 LEU CB C 41.832 0.057 1 843 97 97 LEU CD1 C 22.132 0.020 2 844 97 97 LEU CD2 C 26.460 0.012 2 845 97 97 LEU CG C 26.332 0.069 1 846 97 97 LEU N N 112.655 0.020 1 847 98 98 GLU H H 7.769 0.007 1 848 98 98 GLU HA H 3.865 0.001 1 849 98 98 GLU HB2 H 2.102 0.002 2 850 98 98 GLU HB3 H 2.214 0.016 2 851 98 98 GLU HG2 H 2.137 0.006 2 852 98 98 GLU HG3 H 2.249 0.000 2 853 98 98 GLU C C 176.524 0.000 1 854 98 98 GLU CA C 56.588 0.071 1 855 98 98 GLU CB C 27.112 0.071 1 856 98 98 GLU CG C 36.890 0.000 1 857 98 98 GLU N N 118.797 0.060 1 858 99 99 LEU H H 7.861 0.005 1 859 99 99 LEU HA H 4.333 0.002 1 860 99 99 LEU HB2 H 1.091 0.002 2 861 99 99 LEU HB3 H 1.514 0.001 2 862 99 99 LEU HD1 H 0.705 0.002 2 863 99 99 LEU HD2 H 0.764 0.001 2 864 99 99 LEU HG H 1.640 0.004 1 865 99 99 LEU CA C 53.150 0.024 1 866 99 99 LEU CB C 41.552 0.012 1 867 99 99 LEU CD1 C 25.921 0.000 2 868 99 99 LEU CD2 C 23.052 0.000 2 869 99 99 LEU CG C 26.930 0.057 1 870 99 99 LEU N N 116.960 0.028 1 871 100 100 PRO HA H 4.875 0.001 1 872 100 100 PRO HB2 H 2.132 0.003 2 873 100 100 PRO HB3 H 2.398 0.004 2 874 100 100 PRO HD2 H 3.502 0.004 2 875 100 100 PRO HD3 H 3.996 0.005 2 876 100 100 PRO HG2 H 1.794 0.002 2 877 100 100 PRO HG3 H 2.187 0.004 2 878 100 100 PRO CA C 61.215 0.028 1 879 100 100 PRO CB C 30.851 0.046 1 880 100 100 PRO CD C 50.638 0.021 1 881 100 100 PRO CG C 27.138 0.028 1 882 101 101 PRO HA H 4.211 0.002 1 883 101 101 PRO HB2 H 1.980 0.006 2 884 101 101 PRO HB3 H 2.401 0.009 2 885 101 101 PRO HD2 H 3.878 0.010 2 886 101 101 PRO HD3 H 3.878 0.010 2 887 101 101 PRO HG2 H 2.062 0.002 2 888 101 101 PRO HG3 H 2.196 0.004 2 889 101 101 PRO C C 179.562 0.000 1 890 101 101 PRO CA C 66.231 0.044 1 891 101 101 PRO CB C 31.920 0.108 1 892 101 101 PRO CD C 50.183 0.040 1 893 101 101 PRO CG C 27.524 0.124 1 894 102 102 VAL H H 7.661 0.003 1 895 102 102 VAL HA H 4.303 0.001 1 896 102 102 VAL HB H 2.425 0.002 1 897 102 102 VAL HG1 H 1.074 0.000 2 898 102 102 VAL HG2 H 1.048 0.001 2 899 102 102 VAL C C 176.010 0.000 1 900 102 102 VAL CA C 63.546 0.077 1 901 102 102 VAL CB C 31.554 0.102 1 902 102 102 VAL CG1 C 20.424 0.000 2 903 102 102 VAL CG2 C 20.868 0.005 2 904 102 102 VAL N N 110.630 0.039 1 905 103 103 LYS H H 8.143 0.003 1 906 103 103 LYS HA H 4.876 0.002 1 907 103 103 LYS HB2 H 1.649 0.004 2 908 103 103 LYS HB3 H 2.175 0.008 2 909 103 103 LYS C C 177.774 0.000 1 910 103 103 LYS CA C 53.189 0.058 1 911 103 103 LYS CB C 33.797 0.064 1 912 103 103 LYS N N 116.423 0.018 1 913 104 104 ILE H H 7.621 0.003 1 914 104 104 ILE HA H 3.705 0.010 1 915 104 104 ILE HB H 2.069 0.001 1 916 104 104 ILE HD1 H 0.758 0.001 1 917 104 104 ILE HG12 H 1.436 0.000 2 918 104 104 ILE HG13 H 1.436 0.000 2 919 104 104 ILE HG2 H 0.933 0.003 1 920 104 104 ILE CA C 63.650 0.047 1 921 104 104 ILE CB C 37.537 0.020 1 922 104 104 ILE CD1 C 12.612 0.006 1 923 104 104 ILE CG1 C 28.866 0.001 1 924 104 104 ILE CG2 C 17.600 0.056 1 925 104 104 ILE N N 122.860 0.037 1 926 105 105 HIS HA H 4.312 0.004 1 927 105 105 HIS HB2 H 3.182 0.008 2 928 105 105 HIS HB3 H 3.182 0.008 2 929 105 105 HIS HD2 H 6.838 0.006 1 930 105 105 HIS HE1 H 7.945 0.000 1 931 105 105 HIS C C 176.854 0.000 1 932 105 105 HIS CA C 59.552 0.055 1 933 105 105 HIS CB C 29.409 0.074 1 934 105 105 HIS CD2 C 119.791 0.000 1 935 105 105 HIS CE1 C 139.259 0.011 1 936 106 106 CYS H H 7.442 0.003 1 937 106 106 CYS HA H 3.710 0.005 1 938 106 106 CYS HB2 H 2.349 0.006 2 939 106 106 CYS HB3 H 2.698 0.003 2 940 106 106 CYS C C 175.516 0.000 1 941 106 106 CYS CA C 63.481 0.043 1 942 106 106 CYS CB C 27.489 0.028 1 943 106 106 CYS N N 119.055 0.030 1 944 107 107 SER H H 7.395 0.007 1 945 107 107 SER HA H 3.863 0.006 1 946 107 107 SER HB2 H 3.563 0.009 2 947 107 107 SER HB3 H 3.563 0.009 2 948 107 107 SER C C 174.586 0.000 1 949 107 107 SER CA C 61.120 0.104 1 950 107 107 SER CB C 63.368 0.172 1 951 107 107 SER N N 113.470 0.039 1 952 108 108 ILE H H 6.875 0.007 1 953 108 108 ILE HA H 3.662 0.003 1 954 108 108 ILE HB H 1.807 0.005 1 955 108 108 ILE HD1 H 0.821 0.002 1 956 108 108 ILE HG12 H 1.565 0.000 2 957 108 108 ILE HG13 H 1.565 0.000 2 958 108 108 ILE HG2 H 0.947 0.005 1 959 108 108 ILE C C 176.979 0.000 1 960 108 108 ILE CA C 65.054 0.073 1 961 108 108 ILE CB C 38.569 0.063 1 962 108 108 ILE CD1 C 13.367 0.052 1 963 108 108 ILE CG2 C 17.020 0.013 1 964 108 108 ILE N N 126.391 0.049 1 965 109 109 LEU H H 7.958 0.004 1 966 109 109 LEU HA H 4.077 0.006 1 967 109 109 LEU HB2 H 1.621 0.003 2 968 109 109 LEU HB3 H 1.621 0.003 2 969 109 109 LEU HD1 H 0.832 0.002 2 970 109 109 LEU HD2 H 0.871 0.002 2 971 109 109 LEU HG H 1.785 0.002 1 972 109 109 LEU C C 177.597 0.000 1 973 109 109 LEU CA C 57.624 0.056 1 974 109 109 LEU CB C 41.851 0.015 1 975 109 109 LEU CD1 C 24.179 0.006 2 976 109 109 LEU CD2 C 26.049 0.021 2 977 109 109 LEU CG C 26.823 0.054 1 978 109 109 LEU N N 119.195 0.046 1 979 110 110 ALA H H 7.103 0.004 1 980 110 110 ALA HA H 3.964 0.002 1 981 110 110 ALA HB H 1.128 0.001 1 982 110 110 ALA C C 178.223 0.000 1 983 110 110 ALA CA C 55.293 0.028 1 984 110 110 ALA CB C 18.083 0.018 1 985 110 110 ALA N N 117.929 0.019 1 986 111 111 GLU H H 7.395 0.002 1 987 111 111 GLU HA H 3.740 0.001 1 988 111 111 GLU HB2 H 1.736 0.006 2 989 111 111 GLU HB3 H 2.312 0.008 2 990 111 111 GLU HG2 H 2.213 0.003 2 991 111 111 GLU HG3 H 2.490 0.009 2 992 111 111 GLU C C 177.955 0.000 1 993 111 111 GLU CA C 59.662 0.024 1 994 111 111 GLU CB C 29.472 0.056 1 995 111 111 GLU CG C 36.107 0.033 1 996 111 111 GLU N N 117.936 0.019 1 997 112 112 ASP H H 8.735 0.002 1 998 112 112 ASP HA H 4.349 0.005 1 999 112 112 ASP HB2 H 2.539 0.001 2 1000 112 112 ASP HB3 H 2.976 0.001 2 1001 112 112 ASP C C 179.814 0.000 1 1002 112 112 ASP CA C 57.360 0.032 1 1003 112 112 ASP CB C 39.847 0.019 1 1004 112 112 ASP N N 119.585 0.024 1 1005 113 113 ALA H H 8.937 0.003 1 1006 113 113 ALA HA H 3.834 0.001 1 1007 113 113 ALA HB H 1.426 0.001 1 1008 113 113 ALA C C 179.232 0.000 1 1009 113 113 ALA CA C 55.721 0.042 1 1010 113 113 ALA CB C 18.086 0.049 1 1011 113 113 ALA N N 124.463 0.014 1 1012 114 114 ILE H H 7.815 0.004 1 1013 114 114 ILE HA H 3.760 0.002 1 1014 114 114 ILE HB H 2.069 0.003 1 1015 114 114 ILE HD1 H 0.834 0.004 1 1016 114 114 ILE HG12 H 1.436 0.000 2 1017 114 114 ILE HG13 H 1.635 0.012 2 1018 114 114 ILE HG2 H 0.931 0.003 1 1019 114 114 ILE C C 177.778 0.000 1 1020 114 114 ILE CA C 63.619 0.021 1 1021 114 114 ILE CB C 37.572 0.128 1 1022 114 114 ILE CD1 C 13.727 0.076 1 1023 114 114 ILE CG1 C 28.839 0.033 1 1024 114 114 ILE CG2 C 18.711 0.001 1 1025 114 114 ILE N N 117.878 0.020 1 1026 115 115 LYS H H 7.977 0.005 1 1027 115 115 LYS HA H 3.879 0.002 1 1028 115 115 LYS HB2 H 1.959 0.003 2 1029 115 115 LYS HB3 H 1.959 0.003 2 1030 115 115 LYS HD2 H 1.793 0.001 2 1031 115 115 LYS HD3 H 1.793 0.001 2 1032 115 115 LYS HE2 H 3.067 0.001 2 1033 115 115 LYS HE3 H 3.182 0.002 2 1034 115 115 LYS HG2 H 1.428 0.001 2 1035 115 115 LYS HG3 H 1.428 0.001 2 1036 115 115 LYS C C 179.920 0.000 1 1037 115 115 LYS CA C 61.002 0.027 1 1038 115 115 LYS CB C 32.251 0.061 1 1039 115 115 LYS CD C 29.297 0.028 1 1040 115 115 LYS CE C 43.097 0.015 1 1041 115 115 LYS CG C 27.902 0.094 1 1042 115 115 LYS N N 119.603 0.056 1 1043 116 116 ALA H H 8.570 0.004 1 1044 116 116 ALA HA H 4.298 0.003 1 1045 116 116 ALA HB H 1.548 0.004 1 1046 116 116 ALA C C 180.036 0.000 1 1047 116 116 ALA CA C 54.839 0.026 1 1048 116 116 ALA CB C 18.057 0.049 1 1049 116 116 ALA N N 122.690 0.033 1 1050 117 117 ALA H H 8.427 0.001 1 1051 117 117 ALA HA H 3.932 0.001 1 1052 117 117 ALA HB H 1.477 0.001 1 1053 117 117 ALA C C 179.685 0.000 1 1054 117 117 ALA CA C 55.421 0.064 1 1055 117 117 ALA CB C 18.017 0.079 1 1056 117 117 ALA N N 124.660 0.026 1 1057 118 118 ILE H H 8.256 0.002 1 1058 118 118 ILE HA H 3.559 0.002 1 1059 118 118 ILE HB H 1.911 0.005 1 1060 118 118 ILE HD1 H 0.889 0.002 1 1061 118 118 ILE HG12 H 1.984 0.005 2 1062 118 118 ILE HG13 H 1.984 0.005 2 1063 118 118 ILE HG2 H 0.993 0.002 1 1064 118 118 ILE C C 177.419 0.000 1 1065 118 118 ILE CA C 66.251 0.120 1 1066 118 118 ILE CB C 38.799 0.050 1 1067 118 118 ILE CD1 C 15.190 0.018 1 1068 118 118 ILE CG1 C 29.415 0.048 1 1069 118 118 ILE CG2 C 17.358 0.075 1 1070 118 118 ILE N N 118.676 0.022 1 1071 119 119 ALA H H 8.141 0.002 1 1072 119 119 ALA HA H 4.131 0.007 1 1073 119 119 ALA HB H 1.557 0.002 1 1074 119 119 ALA C C 180.785 0.000 1 1075 119 119 ALA CA C 55.308 0.030 1 1076 119 119 ALA CB C 17.887 0.030 1 1077 119 119 ALA N N 121.515 0.026 1 1078 120 120 ASP H H 8.254 0.002 1 1079 120 120 ASP HA H 4.471 0.007 1 1080 120 120 ASP HB2 H 2.991 0.007 2 1081 120 120 ASP HB3 H 2.991 0.007 2 1082 120 120 ASP C C 178.376 0.000 1 1083 120 120 ASP CA C 57.897 0.041 1 1084 120 120 ASP CB C 43.769 0.017 1 1085 120 120 ASP N N 119.684 0.014 1 1086 121 121 TYR H H 8.226 0.003 1 1087 121 121 TYR HA H 3.956 0.005 1 1088 121 121 TYR HB2 H 2.894 0.002 2 1089 121 121 TYR HB3 H 3.193 0.004 2 1090 121 121 TYR HD1 H 6.736 0.000 3 1091 121 121 TYR HD2 H 6.736 0.000 3 1092 121 121 TYR C C 177.561 0.000 1 1093 121 121 TYR CA C 62.413 0.032 1 1094 121 121 TYR CB C 38.261 0.034 1 1095 121 121 TYR N N 119.487 0.034 1 1096 122 122 LYS H H 8.700 0.003 1 1097 122 122 LYS HA H 3.621 0.001 1 1098 122 122 LYS HB2 H 1.900 0.011 2 1099 122 122 LYS HB3 H 1.900 0.011 2 1100 122 122 LYS HD2 H 1.711 0.004 2 1101 122 122 LYS HD3 H 1.711 0.004 2 1102 122 122 LYS HE2 H 2.844 0.002 2 1103 122 122 LYS HE3 H 2.969 0.004 2 1104 122 122 LYS HG2 H 1.455 0.007 2 1105 122 122 LYS HG3 H 1.930 0.002 2 1106 122 122 LYS C C 179.465 0.000 1 1107 122 122 LYS CA C 60.439 0.023 1 1108 122 122 LYS CB C 32.464 0.042 1 1109 122 122 LYS CD C 29.910 0.024 1 1110 122 122 LYS CE C 42.017 0.028 1 1111 122 122 LYS CG C 26.829 0.046 1 1112 122 122 LYS N N 117.575 0.027 1 1113 123 123 SER H H 8.221 0.002 1 1114 123 123 SER HA H 4.262 0.001 1 1115 123 123 SER HB2 H 4.089 0.004 2 1116 123 123 SER HB3 H 4.089 0.004 2 1117 123 123 SER C C 176.375 0.000 1 1118 123 123 SER CA C 61.270 0.057 1 1119 123 123 SER CB C 62.915 0.081 1 1120 123 123 SER N N 115.022 0.026 1 1121 124 124 LYS H H 7.536 0.002 1 1122 124 124 LYS HA H 4.154 0.004 1 1123 124 124 LYS HB2 H 1.858 0.003 2 1124 124 124 LYS HB3 H 1.858 0.003 2 1125 124 124 LYS HD2 H 1.737 0.004 2 1126 124 124 LYS HD3 H 1.737 0.004 2 1127 124 124 LYS HE2 H 3.019 0.004 2 1128 124 124 LYS HE3 H 3.121 0.001 2 1129 124 124 LYS HG2 H 1.398 0.003 2 1130 124 124 LYS HG3 H 1.711 0.004 2 1131 124 124 LYS C C 177.916 0.000 1 1132 124 124 LYS CA C 58.419 0.021 1 1133 124 124 LYS CB C 32.777 0.023 1 1134 124 124 LYS CD C 29.973 0.045 1 1135 124 124 LYS CE C 42.793 0.011 1 1136 124 124 LYS CG C 25.781 0.013 1 1137 124 124 LYS N N 121.416 0.019 1 1138 125 125 ARG H H 7.455 0.002 1 1139 125 125 ARG HA H 4.214 0.001 1 1140 125 125 ARG HB2 H 1.574 0.001 2 1141 125 125 ARG HB3 H 1.803 0.004 2 1142 125 125 ARG HD2 H 2.969 0.001 2 1143 125 125 ARG HD3 H 2.969 0.001 2 1144 125 125 ARG HG2 H 1.433 0.002 2 1145 125 125 ARG HG3 H 1.433 0.002 2 1146 125 125 ARG C C 176.823 0.000 1 1147 125 125 ARG CA C 55.948 0.044 1 1148 125 125 ARG CB C 30.016 0.032 1 1149 125 125 ARG CD C 42.790 0.029 1 1150 125 125 ARG CG C 25.888 0.046 1 1151 125 125 ARG N N 117.614 0.025 1 1152 126 126 GLU H H 7.753 0.002 1 1153 126 126 GLU HA H 4.208 0.003 1 1154 126 126 GLU HB2 H 1.973 0.004 2 1155 126 126 GLU HB3 H 2.048 0.001 2 1156 126 126 GLU HG2 H 2.263 0.006 2 1157 126 126 GLU HG3 H 2.342 0.001 2 1158 126 126 GLU C C 176.125 0.000 1 1159 126 126 GLU CA C 56.727 0.029 1 1160 126 126 GLU CB C 30.231 0.015 1 1161 126 126 GLU CG C 36.328 0.005 1 1162 126 126 GLU N N 119.653 0.007 1 1163 127 127 ALA H H 7.979 0.001 1 1164 127 127 ALA HA H 4.331 0.001 1 1165 127 127 ALA HB H 1.402 0.001 1 1166 127 127 ALA C C 176.658 0.000 1 1167 127 127 ALA CA C 52.509 0.016 1 1168 127 127 ALA CB C 19.050 0.026 1 1169 127 127 ALA N N 124.749 0.004 1 1170 128 128 LYS H H 7.784 0.000 1 1171 128 128 LYS HA H 4.143 0.001 1 1172 128 128 LYS HB2 H 1.708 0.002 2 1173 128 128 LYS HB3 H 1.833 0.002 2 1174 128 128 LYS HD2 H 1.666 0.004 2 1175 128 128 LYS HD3 H 1.666 0.004 2 1176 128 128 LYS HE2 H 2.995 0.001 2 1177 128 128 LYS HE3 H 2.995 0.001 2 1178 128 128 LYS HG2 H 1.409 0.002 2 1179 128 128 LYS HG3 H 1.409 0.002 2 1180 128 128 LYS CA C 57.599 0.024 1 1181 128 128 LYS CB C 33.718 0.027 1 1182 128 128 LYS CD C 29.077 0.026 1 1183 128 128 LYS CE C 42.297 0.032 1 1184 128 128 LYS CG C 24.750 0.008 1 1185 128 128 LYS N N 126.166 0.003 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 $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 DHN 18 GLY H 18 GLY N 5.01 $NMRPipe ? ? . . DHN 19 SER H 19 SER N -6.83 $SPARKY ? ? . . DHN 20 PHE H 20 PHE N 3.49 $xwinnmr ? ? . . DHN 27 VAL H 27 VAL N 10.24 $xwinnmr ? ? . . DHN 28 GLY H 28 GLY N 9.64 $xwinnmr ? ? . . DHN 29 SER H 29 SER N 17.09 $xwinnmr ? ? . . DHN 30 GLY H 30 GLY N 2.05 $xwinnmr ? ? . . DHN 31 MET H 31 MET N 11.19 $xwinnmr ? ? . . DHN 32 VAL H 32 VAL N 5.23 $xwinnmr ? ? . . DHN 33 GLY H 33 GLY N -2.97 $xwinnmr ? ? . . DHN 37 CYS H 37 CYS N 13.98 $xwinnmr ? ? . . DHN 38 GLY H 38 GLY N 5.04 $xwinnmr ? ? . . DHN 39 ALA H 39 ALA N -1.70 $xwinnmr ? ? . . DHN 40 VAL H 40 VAL N 4.69 $xwinnmr ? ? . . DHN 41 MET H 41 MET N 1.29 $xwinnmr ? ? . . DHN 43 LEU H 43 LEU N 6.44 $xwinnmr ? ? . . DHN 44 GLN H 44 GLN N 14.84 $xwinnmr ? ? . . DHN 45 ILE H 45 ILE N 15.24 $xwinnmr ? ? . . DHN 46 LYS H 46 LYS N 10.83 $xwinnmr ? ? . . DHN 47 VAL H 47 VAL N 2.07 $xwinnmr ? ? . . DHN 51 GLY H 51 GLY N -13.14 $xwinnmr ? ? . . DHN 52 ILE H 52 ILE N 14.60 $xwinnmr ? ? . . DHN 53 ILE H 53 ILE N 3.55 $xwinnmr ? ? . . DHN 54 GLU H 54 GLU N 9.97 $xwinnmr ? ? . . DHN 55 ASP H 55 ASP N 8.17 $xwinnmr ? ? . . DHN 56 ALA H 56 ALA N 4.44 $xwinnmr ? ? . . DHN 57 ARG H 57 ARG N 10.31 $xwinnmr ? ? . . DHN 69 SER H 69 SER N -9.16 $xwinnmr ? ? . . DHN 70 SER H 70 SER N -13.24 $xwinnmr ? ? . . DHN 71 SER H 71 SER N 0.71 $xwinnmr ? ? . . DHN 72 LEU H 72 LEU N -0.41 $xwinnmr ? ? . . DHN 73 VAL H 73 VAL N -16.60 $xwinnmr ? ? . . DHN 74 THR H 74 THR N 0.18 $xwinnmr ? ? . . DHN 75 GLU H 75 GLU N 4.73 $xwinnmr ? ? . . DHN 76 TRP H 76 TRP N -14.36 $xwinnmr ? ? . . DHN 77 VAL H 77 VAL N -22.16 $xwinnmr ? ? . . DHN 84 GLU H 84 GLU N 14.15 $xwinnmr ? ? . . DHN 85 ALA H 85 ALA N 21.70 $xwinnmr ? ? . . DHN 86 GLN H 86 GLN N 11.26 $xwinnmr ? ? . . DHN 90 ASN H 90 ASN N 19.07 $xwinnmr ? ? . . DHN 91 THR H 91 THR N 4.29 $xwinnmr ? ? . . DHN 92 ASP H 92 ASP N 21.00 $xwinnmr ? ? . . DHN 93 ILE H 93 ILE N 8.89 $xwinnmr ? ? . . DHN 95 GLU H 95 GLU N -2.34 $xwinnmr ? ? . . DHN 96 GLU H 96 GLU N 19.85 $xwinnmr ? ? . . DHN 97 LEU H 97 LEU N 9.52 $xwinnmr ? ? . . DHN 104 ILE H 104 ILE N 23.88 $xwinnmr ? ? . . DHN 106 CYS H 106 CYS N 23.65 $xwinnmr ? ? . . DHN 107 SER H 107 SER N 6.58 $xwinnmr ? ? . . DHN 108 ILE H 108 ILE N 4.98 $xwinnmr ? ? . . DHN 111 GLU H 111 GLU N 18.47 $xwinnmr ? ? . . DHN 113 ALA H 113 ALA N 29.21 $xwinnmr ? ? . . DHN 115 LYS H 115 LYS N 24.40 $xwinnmr ? ? . . DHN 116 ALA H 116 ALA N 21.82 $xwinnmr ? ? . . DHN 119 ALA H 119 ALA N 13.56 $xwinnmr ? ? . . DHN 120 ASP H 120 ASP N 23.08 $xwinnmr ? ? . . DHN 121 TYR H 121 TYR N 25.31 $xwinnmr ? ? . . DHN 122 LYS H 122 LYS N 29.21 $xwinnmr ? ? . . DHN 123 SER H 123 SER N 17.76 $xwinnmr ? ? . . DHN 124 LYS H 124 LYS N 21.00 $xwinnmr ? ? . . DHN 125 ARG H 125 ARG N 21.07 $xwinnmr ? ? . . DHN 126 GLU H 126 GLU N 1.93 $xwinnmr ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 750 _Text_data_format . _Text_data . save_