data_17896 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NOE-based 3D structure of the monomeric intermediate of CylR2 at 262K (-11 Celsius degrees) ; _BMRB_accession_number 17896 _BMRB_flat_file_name bmr17896.str _Entry_type original _Submission_date 2011-08-29 _Accession_date 2011-08-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of the monomeric intermediate of CylR2 at 262K' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko Mariusz . . 2 Jaremko Lukasz . . 3 Kim Hai-Young . . 4 Cho Min-Kyu . . 5 Schwieters Charles D. . 6 Giller Karin . . 7 Becker Stefan . . 8 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 331 "13C chemical shifts" 186 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2013-02-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17892 'NMR structure of the CylR2 homodimer at 298K' 17893 'NMR structure of the CylR2 homodimer at 270K' 17894 'predissociated homodimer of CylR2 in equilibrium with monomer at 266K' 17895 'monomer of CylR2 in equilibrium with predissociated homodimer at 266K' 17897 'monomeric partially-folded intermediate of CylR2 at 259K' 17898 'monomeric partially-folded intermediate of CylR2 at 257K' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cold denaturation of a protein dimer monitored at atomic resolution.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23396077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko Mariusz . . 2 Jaremko Lukasz . . 3 Kim Hai-Young . . 4 Cho Min-Kyu . . 5 Schwieters Charles D. . 6 Giller Karin . . 7 Becker Stefan . . 8 Zweckstetter Markus . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 9 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 264 _Page_last 270 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CylR2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CylR2 $CylR2 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_CylR2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CylR2 _Molecular_mass 7725.070 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MIINNLKLIREKKKISQSEL AALLEVSRQTINGIEKNKYN PSLQLALKIAYYLNTPLEDI FQWQPE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 ILE 4 ASN 5 ASN 6 LEU 7 LYS 8 LEU 9 ILE 10 ARG 11 GLU 12 LYS 13 LYS 14 LYS 15 ILE 16 SER 17 GLN 18 SER 19 GLU 20 LEU 21 ALA 22 ALA 23 LEU 24 LEU 25 GLU 26 VAL 27 SER 28 ARG 29 GLN 30 THR 31 ILE 32 ASN 33 GLY 34 ILE 35 GLU 36 LYS 37 ASN 38 LYS 39 TYR 40 ASN 41 PRO 42 SER 43 LEU 44 GLN 45 LEU 46 ALA 47 LEU 48 LYS 49 ILE 50 ALA 51 TYR 52 TYR 53 LEU 54 ASN 55 THR 56 PRO 57 LEU 58 GLU 59 ASP 60 ILE 61 PHE 62 GLN 63 TRP 64 GLN 65 PRO 66 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17892 "CylR2, strand 1" 100.00 66 100.00 100.00 2.06e-37 BMRB 17893 CylR2_homodimer 100.00 66 100.00 100.00 2.06e-37 BMRB 17894 CylR2 100.00 66 100.00 100.00 2.06e-37 BMRB 17895 CylR2 100.00 66 100.00 100.00 2.06e-37 BMRB 17897 CylR2 100.00 66 100.00 100.00 2.06e-37 BMRB 17898 CylR2 100.00 66 100.00 100.00 2.06e-37 PDB 1UTX "Regulation Of Cytolysin Expression By Enterococcus Faecalis: Role Of Cylr2" 100.00 66 100.00 100.00 2.06e-37 PDB 2GZU "High-Resolution Structure Determination Of The Cylr2 Homodimer Using Intermonomer Distances From Paramagnetic Relaxation Enhanc" 100.00 66 100.00 100.00 2.06e-37 PDB 2LYJ "Noe-based 3d Structure Of The Cylr2 Homodimer At 298k" 100.00 66 100.00 100.00 2.06e-37 PDB 2LYK "Noe-based 3d Structure Of The Cylr2 Homodimer At 270k (-3 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37 PDB 2LYL "Noe-based 3d Structure Of The Predissociated Homodimer Of Cylr2 In Equilibrium With Monomer At 266k (-7 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37 PDB 2LYP "Noe-based 3d Structure Of The Monomer Of Cylr2 In Equilibrium With Predissociated Homodimer At 266k (-7 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37 PDB 2LYQ "Noe-based 3d Structure Of The Monomeric Intermediate Of Cylr2 At 262k (-11 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37 PDB 2LYR "Noe-based 3d Structure Of The Monomeric Partially-folded Intermediate Of Cylr2 At 259k (-14 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37 PDB 2LYS "Noe-based 3d Structure Of The Monomeric Partially-folded Intermediate Of Cylr2 At 257k (-16 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37 PDB 2XI8 "High Resolution Structure Of Native Cylr2" 100.00 66 100.00 100.00 2.06e-37 PDB 2XIU "High Resolution Structure Of Mtsl-Tagged Cylr2" 100.00 66 98.48 98.48 1.23e-36 PDB 2XJ3 "High Resolution Structure Of The T55c Mutant Of Cylr2." 100.00 66 98.48 98.48 1.23e-36 GB AAL59476 "putative transcription regulator [Enterococcus faecalis]" 100.00 66 100.00 100.00 2.06e-37 GB AAL60140 "CylR2 [Enterococcus faecalis]" 100.00 66 100.00 100.00 2.06e-37 GB AAM75247 "EF0042 [Enterococcus faecalis]" 100.00 66 98.48 100.00 7.17e-37 GB AAO80372 "transcriptional regulator, Cro/CI family [Enterococcus faecalis V583]" 100.00 66 98.48 100.00 7.17e-37 GB AIL03173 "helix-turn-helix family protein [Enterococcus faecalis ATCC 29212]" 100.00 66 100.00 100.00 2.06e-37 REF NP_814301 "Cro/CI family transcriptional regulator [Enterococcus faecalis V583]" 100.00 66 98.48 100.00 7.17e-37 REF WP_002358483 "MULTISPECIES: Cro/Cl family transcriptional regulator [Enterococcus]" 100.00 66 100.00 100.00 2.06e-37 REF WP_002370931 "Cro/Cl family transcriptional regulator [Enterococcus faecalis]" 100.00 66 98.48 100.00 7.17e-37 REF WP_010773902 "transcriptional regulator [Enterococcus faecalis]" 100.00 66 98.48 100.00 1.45e-36 REF WP_048951311 "ABC transporter substrate-binding protein, partial [Enterococcus faecalis]" 84.85 56 100.00 100.00 1.02e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CylR2 . . . . . . 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 $CylR2 'recombinant technology' . Escherichia coli Bl21(de3) PET32A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'sample was in 10 capillaries ca. 25-30 uL, each inserted into the regular NMR tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CylR2 0.52 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 600 mM 'natural abundance' HEPES 50 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' '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 processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 262 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0.6 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details DSS 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aliphatic' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CylR2 _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 1 1 MET HA H 4.27157 0 . 2 1 1 MET HB2 H 2.58557 0 . 3 1 1 MET HB3 H 2.66857 0 . 4 1 1 MET HG2 H 2.28757 0 . 5 1 1 MET HG3 H 2.39157 0 . 6 1 1 MET CA C 55.838 0 . 7 1 1 MET CB C 34.042 0 . 8 1 1 MET CG C 31.338 0 . 9 2 2 ILE H H 9.19857 0 . 10 2 2 ILE HB H 2.06757 0 . 11 2 2 ILE HG2 H 1.06357 0 . 12 2 2 ILE HD1 H 0.94257 0 . 13 2 2 ILE CB C 39.932 0 . 14 2 2 ILE CG2 C 18.375 0 . 15 2 2 ILE CD1 C 13.74 0 . 16 2 2 ILE N N 123.023 0 . 17 3 3 ILE HA H 4.49857 0 . 18 3 3 ILE HB H 2.08257 0 . 19 3 3 ILE HG12 H 1.26157 0 . 20 3 3 ILE HG13 H 1.62457 0 . 21 3 3 ILE HG2 H 0.97057 0 . 22 3 3 ILE HD1 H 0.86757 0 . 23 3 3 ILE CA C 60.783 0 . 24 3 3 ILE CB C 39.555 0 . 25 3 3 ILE CG1 C 28.093 0 . 26 3 3 ILE CG2 C 18.582 0 . 27 3 3 ILE CD1 C 13.223 0 . 28 4 4 ASN H H 9.12257 0 . 29 4 4 ASN HB2 H 2.88157 0 . 30 4 4 ASN HB3 H 3.34557 0 . 31 4 4 ASN CB C 40.713 0 . 32 4 4 ASN N N 124.021 0 . 33 5 5 ASN HD21 H 7.05757 0 . 34 5 5 ASN HD22 H 7.06057 0 . 35 5 5 ASN ND2 N 112.639 0 . 36 6 6 LEU H H 8.60157 0 . 37 6 6 LEU HA H 3.78357 0 . 38 6 6 LEU HD1 H 1.06457 0 . 39 6 6 LEU HD2 H 0.99157 0 . 40 6 6 LEU CA C 60.599 0 . 41 6 6 LEU CD1 C 28.147 0 . 42 6 6 LEU CD2 C 24.818 0 . 43 6 6 LEU N N 120.649 0 . 44 7 7 LYS H H 8.97157 0 . 45 7 7 LYS HA H 3.93157 0 . 46 7 7 LYS HB2 H 1.86857 0 . 47 7 7 LYS HB3 H 2.02257 0 . 48 7 7 LYS HG2 H 1.42757 0 . 49 7 7 LYS HG3 H 1.46157 0 . 50 7 7 LYS HD2 H 1.82457 0 . 51 7 7 LYS HD3 H 1.89257 0 . 52 7 7 LYS HE2 H 3.06957 0 . 53 7 7 LYS HE3 H 3.15657 0 . 54 7 7 LYS CA C 61.306 0 . 55 7 7 LYS CB C 32.434 0 . 56 7 7 LYS CG C 25.615 0 . 57 7 7 LYS CD C 30.628 0 . 58 7 7 LYS CE C 42.751 0 . 59 7 7 LYS N N 118.177 0 . 60 8 8 LEU H H 7.74257 0 . 61 8 8 LEU HA H 4.18957 0 . 62 8 8 LEU HB2 H 1.75557 0 . 63 8 8 LEU HB3 H 1.80157 0 . 64 8 8 LEU HG H 1.74857 0 . 65 8 8 LEU HD1 H 1.06857 0 . 66 8 8 LEU HD2 H 1.05157 0 . 67 8 8 LEU CA C 58.29 0 . 68 8 8 LEU CB C 42.759 0 . 69 8 8 LEU CG C 27.803 0 . 70 8 8 LEU CD1 C 25.718 0 . 71 8 8 LEU CD2 C 25.759 0 . 72 8 8 LEU N N 116.322 0 . 73 9 9 ILE H H 8.23857 0 . 74 9 9 ILE HA H 3.91357 0 . 75 9 9 ILE HB H 1.99057 0 . 76 9 9 ILE HG12 H 1.63657 0 . 77 9 9 ILE HG13 H 1.83357 0 . 78 9 9 ILE HG2 H 1.04557 0 . 79 9 9 ILE HD1 H 0.80557 0 . 80 9 9 ILE CA C 63.858 0 . 81 9 9 ILE CB C 37.684 0 . 82 9 9 ILE CG1 C 28.278 0 . 83 9 9 ILE CG2 C 18.942 0 . 84 9 9 ILE CD1 C 12.48 0 . 85 9 9 ILE N N 119.138 0 . 86 10 10 ARG H H 9.29057 0 . 87 10 10 ARG HA H 3.88957 0 . 88 10 10 ARG HB2 H 1.75557 0 . 89 10 10 ARG HB3 H 2.25157 0 . 90 10 10 ARG HG2 H 1.50457 0 . 91 10 10 ARG HG3 H 2.31757 0 . 92 10 10 ARG HD2 H 2.83757 0 . 93 10 10 ARG HD3 H 3.18357 0 . 94 10 10 ARG CA C 61.668 0 . 95 10 10 ARG CB C 29.394 0 . 96 10 10 ARG CG C 27.97 0 . 97 10 10 ARG CD C 42.695 0 . 98 10 10 ARG N N 120.186 0 . 99 11 11 GLU H H 8.73157 0 . 100 11 11 GLU HA H 4.20057 0 . 101 11 11 GLU HB2 H 2.16957 0 . 102 11 11 GLU HB3 H 2.38657 0 . 103 11 11 GLU HG2 H 2.32557 0 . 104 11 11 GLU HG3 H 2.92857 0 . 105 11 11 GLU CA C 60.286 0 . 106 11 11 GLU CB C 29.814 0 . 107 11 11 GLU CG C 38.251 0 . 108 11 11 GLU N N 115.814 0 . 109 12 12 LYS H H 8.27457 0 . 110 12 12 LYS HA H 4.22257 0 . 111 12 12 LYS HB2 H 2.26657 0 . 112 12 12 LYS HB3 H 2.32557 0 . 113 12 12 LYS HG2 H 1.72157 0 . 114 12 12 LYS HG3 H 1.74357 0 . 115 12 12 LYS HD2 H 1.87557 0 . 116 12 12 LYS HD3 H 1.89057 0 . 117 12 12 LYS HE2 H 3.07157 0 . 118 12 12 LYS HE3 H 3.15557 0 . 119 12 12 LYS CA C 60.217 0 . 120 12 12 LYS CB C 32.898 0 . 121 12 12 LYS CG C 25.901 0 . 122 12 12 LYS CD C 30.243 0 . 123 12 12 LYS CE C 42.768 0 . 124 12 12 LYS N N 122.969 0 . 125 13 13 LYS H H 7.79957 0 . 126 13 13 LYS HA H 4.31157 0 . 127 13 13 LYS HB2 H 1.99957 0 . 128 13 13 LYS HB3 H 2.24457 0 . 129 13 13 LYS HG2 H 1.71957 0 . 130 13 13 LYS HG3 H 1.87157 0 . 131 13 13 LYS HD2 H 1.74357 0 . 132 13 13 LYS HD3 H 1.79657 0 . 133 13 13 LYS HE2 H 3.15857 0 . 134 13 13 LYS HE3 H 3.26757 0 . 135 13 13 LYS CA C 55.931 0 . 136 13 13 LYS CB C 31.753 0 . 137 13 13 LYS CG C 25.667 0 . 138 13 13 LYS CD C 29.252 0 . 139 13 13 LYS CE C 42.763 0 . 140 13 13 LYS N N 116.324 0 . 141 14 14 LYS H H 8.08957 0 . 142 14 14 LYS HA H 4.04457 0 . 143 14 14 LYS HB2 H 2.16057 0 . 144 14 14 LYS HB3 H 2.32857 0 . 145 14 14 LYS HG2 H 1.59957 0 . 146 14 14 LYS HG3 H 1.64357 0 . 147 14 14 LYS HD2 H 1.80057 0 . 148 14 14 LYS HD3 H 1.87557 0 . 149 14 14 LYS HE2 H 3.25857 0 . 150 14 14 LYS HE3 H 3.26757 0 . 151 14 14 LYS CA C 58.054 0 . 152 14 14 LYS CB C 29.048 0 . 153 14 14 LYS CG C 25.812 0 . 154 14 14 LYS CD C 30.017 0 . 155 14 14 LYS CE C 42.577 0 . 156 14 14 LYS N N 115.342 0 . 157 15 15 ILE H H 7.59257 0 . 158 15 15 ILE HA H 4.63357 0 . 159 15 15 ILE HB H 1.72557 0 . 160 15 15 ILE HG12 H 1.22457 0 . 161 15 15 ILE HG13 H 1.76357 0 . 162 15 15 ILE HG2 H 1.06157 0 . 163 15 15 ILE HD1 H 0.87057 0 . 164 15 15 ILE CA C 60.68 0 . 165 15 15 ILE CB C 41.559 0 . 166 15 15 ILE CG1 C 28.212 0 . 167 15 15 ILE CG2 C 18.149 0 . 168 15 15 ILE CD1 C 14.24 0 . 169 15 15 ILE N N 118.356 0 . 170 16 16 SER H H 9.49957 0 . 171 16 16 SER HA H 4.57057 0 . 172 16 16 SER CA C 57.781 0 . 173 16 16 SER N N 125.139 0 . 174 17 17 GLN H H 9.57457 0 . 175 17 17 GLN HA H 3.87857 0 . 176 17 17 GLN HB2 H 1.87957 0 . 177 17 17 GLN HB3 H 2.39757 0 . 178 17 17 GLN HE21 H 7.61957 0 . 179 17 17 GLN HE22 H 7.82757 0 . 180 17 17 GLN CA C 62.662 0 . 181 17 17 GLN CB C 29.744 0 . 182 17 17 GLN N N 120.188 0 . 183 17 17 GLN NE2 N 112.619 0 . 184 18 18 SER H H 9.03057 0 . 185 18 18 SER N N 113.031 0 . 186 19 19 GLU H H 8.38057 0 . 187 19 19 GLU HA H 4.18157 0 . 188 19 19 GLU HB2 H 2.07657 0 . 189 19 19 GLU HB3 H 2.46257 0 . 190 19 19 GLU HG2 H 2.41457 0 . 191 19 19 GLU HG3 H 2.46057 0 . 192 19 19 GLU CA C 59.409 0 . 193 19 19 GLU CB C 30.439 0 . 194 19 19 GLU CG C 37.766 0 . 195 19 19 GLU N N 124.044 0 . 196 20 20 LEU H H 8.33957 0 . 197 20 20 LEU HA H 4.09857 0 . 198 20 20 LEU HD1 H 1.12657 0 . 199 20 20 LEU HD2 H 1.04657 0 . 200 20 20 LEU CA C 58.45 0 . 201 20 20 LEU CD1 C 27.9 0 . 202 20 20 LEU CD2 C 22.888 0 . 203 20 20 LEU N N 120.001 0 . 204 21 21 ALA H H 8.63157 0 . 205 21 21 ALA HA H 3.59557 0 . 206 21 21 ALA HB H 1.51357 0 . 207 21 21 ALA CA C 54.808 0 . 208 21 21 ALA CB C 17.756 0 . 209 21 21 ALA N N 119.822 0 . 210 22 22 ALA H H 7.84657 0 . 211 22 22 ALA HA H 4.28157 0 . 212 22 22 ALA HB H 1.57057 0 . 213 22 22 ALA CA C 55.532 0 . 214 22 22 ALA CB C 18.553 0 . 215 22 22 ALA N N 117.186 0 . 216 23 23 LEU H H 7.54557 0 . 217 23 23 LEU HA H 4.05057 0 . 218 23 23 LEU HG H 1.86357 0 . 219 23 23 LEU HD1 H 0.90557 0 . 220 23 23 LEU HD2 H 0.89757 0 . 221 23 23 LEU CA C 58.127 0 . 222 23 23 LEU CG C 27.318 0 . 223 23 23 LEU CD1 C 25.696 0 . 224 23 23 LEU CD2 C 22.924 0 . 225 23 23 LEU N N 118.505 0 . 226 24 24 LEU H H 7.44957 0 . 227 24 24 LEU HA H 4.28557 0 . 228 24 24 LEU HG H 2.04257 0 . 229 24 24 LEU HD1 H 0.90957 0 . 230 24 24 LEU HD2 H 0.85257 0 . 231 24 24 LEU CA C 55.694 0 . 232 24 24 LEU CG C 28.71 0 . 233 24 24 LEU CD1 C 25.316 0 . 234 24 24 LEU CD2 C 28.986 0 . 235 24 24 LEU N N 114.492 0 . 236 25 25 GLU H H 8.04457 0 . 237 25 25 GLU HA H 4.04557 0 . 238 25 25 GLU HB2 H 2.32557 0 . 239 25 25 GLU HB3 H 2.50057 0 . 240 25 25 GLU HG2 H 2.34957 0 . 241 25 25 GLU HG3 H 2.41857 0 . 242 25 25 GLU CA C 58.233 0 . 243 25 25 GLU CB C 27.893 0 . 244 25 25 GLU CG C 37.701 0 . 245 25 25 GLU N N 114.844 0 . 246 26 26 VAL H H 8.01157 0 . 247 26 26 VAL HA H 4.76957 0 . 248 26 26 VAL HG1 H 0.97657 0 . 249 26 26 VAL HG2 H 0.85157 0 . 250 26 26 VAL CA C 58.343 0 . 251 26 26 VAL CG1 C 22.505 0 . 252 26 26 VAL CG2 C 18.783 0 . 253 26 26 VAL N N 109.674 0 . 254 27 27 SER H H 8.67157 0 . 255 27 27 SER HB2 H 3.94557 0 . 256 27 27 SER HB3 H 3.97657 0 . 257 27 27 SER CB C 63.11 0 . 258 27 27 SER N N 114.352 0 . 259 28 28 ARG H H 8.26257 0 . 260 28 28 ARG HA H 3.75857 0 . 261 28 28 ARG HB2 H 1.88257 0 . 262 28 28 ARG HB3 H 2.09957 0 . 263 28 28 ARG HG2 H 1.67557 0 . 264 28 28 ARG HG3 H 1.81357 0 . 265 28 28 ARG HD2 H 3.21857 0 . 266 28 28 ARG HD3 H 3.32557 0 . 267 28 28 ARG CA C 60.758 0 . 268 28 28 ARG CB C 29.95 0 . 269 28 28 ARG CG C 28.008 0 . 270 28 28 ARG CD C 44.1 0 . 271 28 28 ARG N N 115.247 0 . 272 29 29 GLN H H 8.86557 0 . 273 29 29 GLN HA H 4.19857 0 . 274 29 29 GLN HB2 H 2.18857 0 . 275 29 29 GLN HB3 H 2.30457 0 . 276 29 29 GLN HG2 H 2.59257 0 . 277 29 29 GLN HG3 H 2.64557 0 . 278 29 29 GLN HE21 H 7.83057 0 . 279 29 29 GLN HE22 H 7.17757 0 . 280 29 29 GLN CA C 60.013 0 . 281 29 29 GLN CB C 28.468 0 . 282 29 29 GLN CG C 34.737 0 . 283 29 29 GLN N N 117.283 0 . 284 29 29 GLN NE2 N 112.726 0 . 285 30 30 THR H H 8.16757 0 . 286 30 30 THR HA H 4.45357 0 . 287 30 30 THR HB H 3.93457 0 . 288 30 30 THR HG2 H 0.90757 0 . 289 30 30 THR CA C 68.781 0 . 290 30 30 THR CB C 67.567 0 . 291 30 30 THR CG2 C 21.619 0 . 292 30 30 THR N N 119.955 0 . 293 31 31 ILE H H 7.15857 0 . 294 31 31 ILE HA H 3.79857 0 . 295 31 31 ILE HB H 2.33057 0 . 296 31 31 ILE HG12 H 1.47957 0 . 297 31 31 ILE HG13 H 1.78357 0 . 298 31 31 ILE HG2 H 0.99557 0 . 299 31 31 ILE HD1 H 0.68157 0 . 300 31 31 ILE CA C 61.929 0 . 301 31 31 ILE CB C 35.977 0 . 302 31 31 ILE CG1 C 27.998 0 . 303 31 31 ILE CG2 C 19.081 0 . 304 31 31 ILE CD1 C 9.669 0 . 305 31 31 ILE N N 118.777 0 . 306 32 32 ASN H H 8.69157 0 . 307 32 32 ASN HA H 4.37057 0 . 308 32 32 ASN HB2 H 2.81557 0 . 309 32 32 ASN HB3 H 2.81857 0 . 310 32 32 ASN HD21 H 8.16157 0 . 311 32 32 ASN HD22 H 7.30157 0 . 312 32 32 ASN CA C 58.052 0 . 313 32 32 ASN CB C 40.081 0 . 314 32 32 ASN N N 118.007 0 . 315 32 32 ASN ND2 N 116.659 0 . 316 33 33 GLY H H 8.68757 0 . 317 33 33 GLY N N 104.878 0 . 318 34 34 ILE H H 8.24357 0 . 319 34 34 ILE HA H 4.31157 0 . 320 34 34 ILE HB H 2.23157 0 . 321 34 34 ILE HG12 H 1.04757 0 . 322 34 34 ILE HG13 H 2.35857 0 . 323 34 34 ILE HG2 H 1.20357 0 . 324 34 34 ILE HD1 H 0.89857 0 . 325 34 34 ILE CA C 65.454 0 . 326 34 34 ILE CB C 39.186 0 . 327 34 34 ILE CG1 C 29.822 0 . 328 34 34 ILE CG2 C 18.931 0 . 329 34 34 ILE CD1 C 15.559 0 . 330 34 34 ILE N N 122.256 0 . 331 35 35 GLU H H 8.64557 0 . 332 35 35 GLU HA H 4.31357 0 . 333 35 35 GLU HB2 H 2.15157 0 . 334 35 35 GLU HB3 H 2.42857 0 . 335 35 35 GLU HG2 H 2.43957 0 . 336 35 35 GLU HG3 H 2.92357 0 . 337 35 35 GLU CA C 60.592 0 . 338 35 35 GLU CB C 29.752 0 . 339 35 35 GLU CG C 38.482 0 . 340 35 35 GLU N N 120.621 0 . 341 36 36 LYS H H 8.12457 0 . 342 36 36 LYS HA H 4.60257 0 . 343 36 36 LYS HB2 H 1.91857 0 . 344 36 36 LYS HB3 H 2.34557 0 . 345 36 36 LYS HG2 H 1.69357 0 . 346 36 36 LYS HG3 H 1.78157 0 . 347 36 36 LYS HD2 H 1.76057 0 . 348 36 36 LYS HD3 H 1.78457 0 . 349 36 36 LYS HE2 H 3.15657 0 . 350 36 36 LYS HE3 H 3.14357 0 . 351 36 36 LYS CA C 56.284 0 . 352 36 36 LYS CB C 32.839 0 . 353 36 36 LYS CG C 25.847 0 . 354 36 36 LYS CD C 29.316 0 . 355 36 36 LYS CE C 43.055 0 . 356 36 36 LYS N N 115.927 0 . 357 37 37 ASN H H 8.23757 0 . 358 37 37 ASN HA H 4.73357 0 . 359 37 37 ASN HB2 H 3.12557 0 . 360 37 37 ASN HB3 H 3.34057 0 . 361 37 37 ASN HD21 H 7.34057 0 . 362 37 37 ASN HD22 H 7.88657 0 . 363 37 37 ASN CA C 55.434 0 . 364 37 37 ASN CB C 37.804 0 . 365 37 37 ASN N N 114.474 0 . 366 37 37 ASN ND2 N 113.8 0 . 367 38 38 LYS H H 8.76057 0 . 368 38 38 LYS HA H 4.46357 0 . 369 38 38 LYS HB2 H 1.73557 0 . 370 38 38 LYS HB3 H 2.00457 0 . 371 38 38 LYS HG2 H 1.52657 0 . 372 38 38 LYS HG3 H 1.62557 0 . 373 38 38 LYS HD2 H 1.78157 0 . 374 38 38 LYS HD3 H 1.85857 0 . 375 38 38 LYS HE2 H 3.17957 0 . 376 38 38 LYS HE3 H 3.19557 0 . 377 38 38 LYS CA C 56.614 0 . 378 38 38 LYS CB C 34.086 0 . 379 38 38 LYS CG C 25.705 0 . 380 38 38 LYS CD C 29.457 0 . 381 38 38 LYS CE C 42.765 0 . 382 38 38 LYS N N 115.022 0 . 383 39 39 TYR H H 7.09757 0 . 384 39 39 TYR HA H 4.70957 0 . 385 39 39 TYR HD1 H 6.94057 0 . 386 39 39 TYR HD2 H 6.94057 0 . 387 39 39 TYR HE1 H 6.84657 0 . 388 39 39 TYR HE2 H 6.83457 0 . 389 39 39 TYR CA C 56.377 0 . 390 39 39 TYR CD1 C 133.854 0 . 391 39 39 TYR CD2 C 133.813 0 . 392 39 39 TYR CE1 C 118.69 0 . 393 39 39 TYR CE2 C 118.69 0 . 394 39 39 TYR N N 117.018 0 . 395 40 40 ASN H H 8.90357 0 . 396 40 40 ASN HB2 H 2.69757 0 . 397 40 40 ASN HB3 H 2.78357 0 . 398 40 40 ASN HD21 H 7.84157 0 . 399 40 40 ASN HD22 H 7.19557 0 . 400 40 40 ASN CB C 39.376 0 . 401 40 40 ASN N N 123.636 0 . 402 40 40 ASN ND2 N 113.558 0 . 403 41 41 PRO HA H 3.88957 0 . 404 41 41 PRO HB2 H 2.24557 0 . 405 41 41 PRO HB3 H 1.87857 0 . 406 41 41 PRO HG2 H 1.51657 0 . 407 41 41 PRO HG3 H 1.77957 0 . 408 41 41 PRO HD2 H 2.67257 0 . 409 41 41 PRO HD3 H 3.26057 0 . 410 41 41 PRO CA C 63.47 0 . 411 41 41 PRO CB C 32.461 0 . 412 41 41 PRO CG C 27.404 0 . 413 41 41 PRO CD C 53.023 0 . 414 42 42 SER H H 8.10657 0 . 415 42 42 SER HA H 4.57057 0 . 416 42 42 SER CA C 58.198 0 . 417 42 42 SER N N 125.765 0 . 418 43 43 LEU H H 9.32157 0 . 419 43 43 LEU HA H 4.01357 0 . 420 43 43 LEU HD1 H 0.33657 0 . 421 43 43 LEU HD2 H 0.74057 0 . 422 43 43 LEU CA C 59.245 0 . 423 43 43 LEU CD1 C 26.092 0 . 424 43 43 LEU CD2 C 23.933 0 . 425 43 43 LEU N N 120.617 0 . 426 44 44 GLN H H 8.95157 0 . 427 44 44 GLN HA H 3.73457 0 . 428 44 44 GLN HB2 H 2.28357 0 . 429 44 44 GLN HB3 H 2.13457 0 . 430 44 44 GLN HG2 H 2.28757 0 . 431 44 44 GLN HG3 H 2.33657 0 . 432 44 44 GLN HE21 H 7.23157 0 . 433 44 44 GLN HE22 H 7.80257 0 . 434 44 44 GLN CA C 60.872 0 . 435 44 44 GLN CB C 29.15 0 . 436 44 44 GLN CG C 35.296 0 . 437 44 44 GLN N N 115.972 0 . 438 44 44 GLN NE2 N 114.122 0 . 439 45 45 LEU H H 8.12857 0 . 440 45 45 LEU HA H 3.65957 0 . 441 45 45 LEU HG H 1.74957 0 . 442 45 45 LEU HD1 H 1.09557 0 . 443 45 45 LEU HD2 H 1.13157 0 . 444 45 45 LEU CA C 54.862 0 . 445 45 45 LEU CG C 27.083 0 . 446 45 45 LEU CD1 C 27.413 0 . 447 45 45 LEU CD2 C 24.291 0 . 448 45 45 LEU N N 119.443 0 . 449 46 46 ALA H H 8.53057 0 . 450 46 46 ALA HA H 4.05957 0 . 451 46 46 ALA HB H 1.35757 0 . 452 46 46 ALA CA C 56.485 0 . 453 46 46 ALA CB C 20.741 0 . 454 46 46 ALA N N 120.485 0 . 455 47 47 LEU H H 8.76057 0 . 456 47 47 LEU HA H 4.21157 0 . 457 47 47 LEU HD1 H 1.12657 0 . 458 47 47 LEU HD2 H 0.86857 0 . 459 47 47 LEU CA C 58.401 0 . 460 47 47 LEU CD1 C 24.765 0 . 461 47 47 LEU CD2 C 27.655 0 . 462 47 47 LEU N N 116.554 0 . 463 48 48 LYS H H 8.06757 0 . 464 48 48 LYS HA H 3.68057 0 . 465 48 48 LYS CA C 60.727 0 . 466 48 48 LYS N N 121.029 0 . 467 49 49 ILE H H 8.82157 0 . 468 49 49 ILE HA H 3.67357 0 . 469 49 49 ILE HG12 H 1.07157 0 . 470 49 49 ILE HG13 H 2.41257 0 . 471 49 49 ILE HG2 H 1.12557 0 . 472 49 49 ILE HD1 H 1.01457 0 . 473 49 49 ILE CA C 68.102 0 . 474 49 49 ILE CG1 C 32.73 0 . 475 49 49 ILE CG2 C 20.046 0 . 476 49 49 ILE CD1 C 14.51 0 . 477 49 49 ILE N N 120.454 0 . 478 50 50 ALA H H 8.21657 0 . 479 50 50 ALA HA H 4.11257 0 . 480 50 50 ALA HB H 1.82057 0 . 481 50 50 ALA CA C 56.296 0 . 482 50 50 ALA CB C 18.932 0 . 483 50 50 ALA N N 120.394 0 . 484 51 51 TYR H H 8.18657 0 . 485 51 51 TYR HA H 4.37057 0 . 486 51 51 TYR HD1 H 6.58457 0 . 487 51 51 TYR HD2 H 6.57557 0 . 488 51 51 TYR HE1 H 6.73457 0 . 489 51 51 TYR HE2 H 6.74857 0 . 490 51 51 TYR CA C 62.296 0 . 491 51 51 TYR CD1 C 133.95 0 . 492 51 51 TYR CD2 C 133.917 0 . 493 51 51 TYR CE1 C 118.695 0 . 494 51 51 TYR CE2 C 118.69 0 . 495 51 51 TYR N N 117.083 0 . 496 52 52 TYR H H 9.09057 0 . 497 52 52 TYR HA H 4.30857 0 . 498 52 52 TYR HE1 H 7.02157 0 . 499 52 52 TYR HE2 H 7.02357 0 . 500 52 52 TYR CA C 63.752 0 . 501 52 52 TYR CE1 C 118.462 0 . 502 52 52 TYR CE2 C 118.624 0 . 503 52 52 TYR N N 118.569 0 . 504 53 53 LEU H H 8.44257 0 . 505 53 53 LEU HA H 4.58157 0 . 506 53 53 LEU HD1 H 0.88957 0 . 507 53 53 LEU HD2 H 0.80557 0 . 508 53 53 LEU CA C 55.136 0 . 509 53 53 LEU CD1 C 24.599 0 . 510 53 53 LEU CD2 C 27.19 0 . 511 53 53 LEU N N 115.465 0 . 512 54 54 ASN H H 8.09857 0 . 513 54 54 ASN HA H 4.44957 0 . 514 54 54 ASN HB2 H 2.57157 0 . 515 54 54 ASN HB3 H 3.08157 0 . 516 54 54 ASN HD21 H 7.11357 0 . 517 54 54 ASN HD22 H 7.82657 0 . 518 54 54 ASN CA C 54.655 0 . 519 54 54 ASN CB C 38.485 0 . 520 54 54 ASN N N 122.105 0 . 521 54 54 ASN ND2 N 112.567 0 . 522 55 55 THR H H 8.27657 0 . 523 55 55 THR HA H 5.01357 0 . 524 55 55 THR HB H 3.88757 0 . 525 55 55 THR HG2 H 1.49057 0 . 526 55 55 THR CA C 60.889 0 . 527 55 55 THR CB C 75.5 0 . 528 55 55 THR CG2 C 21.216 0 . 529 55 55 THR N N 114.942 0 . 530 56 56 PRO HA H 4.57857 0 . 531 56 56 PRO HB2 H 2.67257 0 . 532 56 56 PRO HB3 H 1.99657 0 . 533 56 56 PRO CA C 63.276 0 . 534 56 56 PRO CB C 32.235 0 . 535 57 57 LEU HA H 4.17057 0 . 536 57 57 LEU HD1 H 1.23457 0 . 537 57 57 LEU HD2 H 1.17457 0 . 538 57 57 LEU CA C 60.622 0 . 539 57 57 LEU CD1 C 27.339 0 . 540 57 57 LEU CD2 C 28.295 0 . 541 58 58 GLU H H 9.38657 0 . 542 58 58 GLU HA H 4.76157 0 . 543 58 58 GLU CA C 59.809 0 . 544 58 58 GLU N N 123.079 0 . 545 59 59 ASP H H 8.03457 0 . 546 59 59 ASP HA H 4.58957 0 . 547 59 59 ASP HB2 H 2.67957 0 . 548 59 59 ASP HB3 H 3.02057 0 . 549 59 59 ASP CA C 56.625 0 . 550 59 59 ASP CB C 40.891 0 . 551 59 59 ASP N N 117.677 0 . 552 60 60 ILE H H 8.23757 0 . 553 60 60 ILE HG13 H 0.58857 0 . 554 60 60 ILE HG2 H 0.89857 0 . 555 60 60 ILE HD1 H 0.10257 0 . 556 60 60 ILE CG1 C 27.984 0 . 557 60 60 ILE CG2 C 15.559 0 . 558 60 60 ILE CD1 C 19.296 0 . 559 60 60 ILE N N 119.506 0 . 560 61 61 PHE H H 8.54757 0 . 561 61 61 PHE N N 115.913 0 . 562 62 62 GLN H H 8.80757 0 . 563 62 62 GLN HG2 H 2.39457 0 . 564 62 62 GLN HG3 H 2.51357 0 . 565 62 62 GLN HE21 H 6.71257 0 . 566 62 62 GLN HE22 H 7.71357 0 . 567 62 62 GLN CG C 34.568 0 . 568 62 62 GLN N N 116.558 0 . 569 62 62 GLN NE2 N 111.025 0 . 570 63 63 TRP H H 9.51457 0 . 571 63 63 TRP N N 125.624 0 . 572 64 64 GLN H H 8.02257 0 . 573 64 64 GLN HB2 H 1.74557 0 . 574 64 64 GLN HB3 H 1.91957 0 . 575 64 64 GLN HG2 H 2.14957 0 . 576 64 64 GLN HG3 H 2.13657 0 . 577 64 64 GLN HE21 H 7.10857 0 . 578 64 64 GLN HE22 H 7.67857 0 . 579 64 64 GLN CB C 31.573 0 . 580 64 64 GLN CG C 34.044 0 . 581 64 64 GLN N N 127.215 0 . 582 64 64 GLN NE2 N 112.954 0 . 583 65 65 PRO HA H 4.70957 0 . 584 65 65 PRO CA C 62.8 0 . 585 66 66 GLU H H 7.50757 0 . 586 66 66 GLU N N 123.498 0 . stop_ save_