data_17897 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NOE-based 3D structure of the monomeric partially-folded intermediate of CylR2 at 259K (-14 Celsius degrees) ; _BMRB_accession_number 17897 _BMRB_flat_file_name bmr17897.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 partially-folded intermediate of CylR2 at 259K' 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" 293 "13C chemical shifts" 168 "15N chemical shifts" 67 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' 17896 'monomeric intermediate of CylR2 at 262K' 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 17896 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 a 5mm 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_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _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 259 . 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 . 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 aromatic' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' 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 4.27175 0.02 . 2 1 1 MET HB2 H 2.59875 0.02 . 3 1 1 MET HB3 H 2.66475 0.02 . 4 1 1 MET HG2 H 2.22775 0.02 . 5 1 1 MET HG3 H 2.40675 0.02 . 6 1 1 MET CA C 55.635 0.3 . 7 1 1 MET CB C 34.228 0.3 . 8 1 1 MET CG C 31.268 0.3 . 9 2 2 ILE H H 9.23375 0.02 . 10 2 2 ILE HB H 2.05175 0.02 . 11 2 2 ILE HG2 H 1.08275 0.02 . 12 2 2 ILE HD1 H 0.96375 0.02 . 13 2 2 ILE CB C 39.823 0.3 . 14 2 2 ILE CG2 C 18.138 0.3 . 15 2 2 ILE CD1 C 13.637 0.3 . 16 2 2 ILE N N 122.866 0.3 . 17 3 3 ILE HA H 4.47975 0.02 . 18 3 3 ILE HB H 2.12075 0.02 . 19 3 3 ILE HG12 H 1.26375 0.02 . 20 3 3 ILE HG13 H 1.65075 0.02 . 21 3 3 ILE HG2 H 0.98975 0.02 . 22 3 3 ILE HD1 H 0.88375 0.02 . 23 3 3 ILE CA C 60.663 0.3 . 24 3 3 ILE CB C 39.555 0.3 . 25 3 3 ILE CG1 C 28.093 0.3 . 26 3 3 ILE CG2 C 18.449 0.3 . 27 3 3 ILE CD1 C 13.194 0.3 . 28 4 4 ASN H H 9.15775 0.02 . 29 4 4 ASN N N 124.006 0.3 . 30 5 5 ASN HD21 H 7.09575 0.02 . 31 5 5 ASN HD22 H 7.09875 0.02 . 32 5 5 ASN ND2 N 112.639 0.3 . 33 6 6 LEU H H 8.63675 0.02 . 34 6 6 LEU HA H 3.77875 0.02 . 35 6 6 LEU HD1 H 1.09775 0.02 . 36 6 6 LEU HD2 H 1.00575 0.02 . 37 6 6 LEU CA C 60.599 0.3 . 38 6 6 LEU CD1 C 28.147 0.3 . 39 6 6 LEU CD2 C 24.862 0.3 . 40 6 6 LEU N N 120.561 0.3 . 41 7 7 LYS H H 9.00975 0.02 . 42 7 7 LYS HA H 3.97075 0.02 . 43 7 7 LYS HB2 H 1.90675 0.02 . 44 7 7 LYS HB3 H 2.06075 0.02 . 45 7 7 LYS HG2 H 1.43475 0.02 . 46 7 7 LYS HG3 H 1.49975 0.02 . 47 7 7 LYS HD2 H 1.86275 0.02 . 48 7 7 LYS HD3 H 1.93075 0.02 . 49 7 7 LYS HE2 H 3.08775 0.02 . 50 7 7 LYS HE3 H 3.17275 0.02 . 51 7 7 LYS CA C 61.32 0.3 . 52 7 7 LYS CB C 32.434 0.3 . 53 7 7 LYS CG C 25.448 0.3 . 54 7 7 LYS CD C 30.628 0.3 . 55 7 7 LYS CE C 42.734 0.3 . 56 7 7 LYS N N 118.177 0.3 . 57 8 8 LEU H H 7.76175 0.02 . 58 8 8 LEU HA H 4.16175 0.02 . 59 8 8 LEU HB2 H 1.79375 0.02 . 60 8 8 LEU HB3 H 1.83975 0.02 . 61 8 8 LEU HG H 1.77475 0.02 . 62 8 8 LEU HD1 H 1.07975 0.02 . 63 8 8 LEU HD2 H 1.07675 0.02 . 64 8 8 LEU CA C 58.29 0.3 . 65 8 8 LEU CB C 42.759 0.3 . 66 8 8 LEU CG C 27.811 0.3 . 67 8 8 LEU CD1 C 25.696 0.3 . 68 8 8 LEU CD2 C 25.716 0.3 . 69 8 8 LEU N N 116.28 0.3 . 70 9 9 ILE H H 8.27675 0.02 . 71 9 9 ILE HA H 3.86375 0.02 . 72 9 9 ILE HB H 2.00575 0.02 . 73 9 9 ILE HG12 H 1.71275 0.02 . 74 9 9 ILE HG13 H 1.87175 0.02 . 75 9 9 ILE HG2 H 1.04375 0.02 . 76 9 9 ILE HD1 H 0.81775 0.02 . 77 9 9 ILE CA C 63.901 0.3 . 78 9 9 ILE CB C 37.684 0.3 . 79 9 9 ILE CG1 C 28.297 0.3 . 80 9 9 ILE CG2 C 18.907 0.3 . 81 9 9 ILE CD1 C 12.512 0.3 . 82 9 9 ILE N N 119.178 0.3 . 83 10 10 ARG H H 9.31275 0.02 . 84 10 10 ARG HA H 3.87775 0.02 . 85 10 10 ARG HG2 H 1.54275 0.02 . 86 10 10 ARG HG3 H 2.23275 0.02 . 87 10 10 ARG HD2 H 2.86375 0.02 . 88 10 10 ARG HD3 H 3.22175 0.02 . 89 10 10 ARG CA C 61.826 0.3 . 90 10 10 ARG CG C 27.97 0.3 . 91 10 10 ARG CD C 42.723 0.3 . 92 10 10 ARG N N 120.083 0.3 . 93 11 11 GLU H H 8.75975 0.02 . 94 11 11 GLU HA H 4.23875 0.02 . 95 11 11 GLU HG2 H 2.35875 0.02 . 96 11 11 GLU CA C 60.286 0.3 . 97 11 11 GLU CG C 38.065 0.3 . 98 11 11 GLU N N 115.851 0.3 . 99 12 12 LYS H H 8.29975 0.02 . 100 12 12 LYS HA H 4.26075 0.02 . 101 12 12 LYS HB2 H 2.27975 0.02 . 102 12 12 LYS HB3 H 2.29175 0.02 . 103 12 12 LYS HG2 H 1.74975 0.02 . 104 12 12 LYS HG3 H 1.78175 0.02 . 105 12 12 LYS HD2 H 1.91375 0.02 . 106 12 12 LYS HD3 H 1.92875 0.02 . 107 12 12 LYS HE2 H 3.08675 0.02 . 108 12 12 LYS HE3 H 3.17875 0.02 . 109 12 12 LYS CA C 60.217 0.3 . 110 12 12 LYS CB C 32.898 0.3 . 111 12 12 LYS CG C 25.935 0.3 . 112 12 12 LYS CD C 30.243 0.3 . 113 12 12 LYS CE C 42.734 0.3 . 114 12 12 LYS N N 122.969 0.3 . 115 13 13 LYS H H 7.80675 0.02 . 116 13 13 LYS HA H 4.31275 0.02 . 117 13 13 LYS HB2 H 2.01675 0.02 . 118 13 13 LYS HB3 H 2.17675 0.02 . 119 13 13 LYS HG2 H 1.75775 0.02 . 120 13 13 LYS HG3 H 1.80675 0.02 . 121 13 13 LYS HD2 H 1.77575 0.02 . 122 13 13 LYS HD3 H 1.80275 0.02 . 123 13 13 LYS HE2 H 3.19675 0.02 . 124 13 13 LYS HE3 H 3.29175 0.02 . 125 13 13 LYS CA C 55.846 0.3 . 126 13 13 LYS CB C 31.753 0.3 . 127 13 13 LYS CG C 25.793 0.3 . 128 13 13 LYS CD C 29.252 0.3 . 129 13 13 LYS CE C 42.518 0.3 . 130 13 13 LYS N N 116.249 0.3 . 131 14 14 LYS H H 8.12775 0.02 . 132 14 14 LYS HA H 4.08275 0.02 . 133 14 14 LYS HG2 H 1.62275 0.02 . 134 14 14 LYS HG3 H 1.65675 0.02 . 135 14 14 LYS HD2 H 1.82375 0.02 . 136 14 14 LYS HD3 H 1.89375 0.02 . 137 14 14 LYS HE2 H 3.29675 0.02 . 138 14 14 LYS HE3 H 3.21575 0.02 . 139 14 14 LYS CA C 58.054 0.3 . 140 14 14 LYS CG C 25.777 0.3 . 141 14 14 LYS CD C 29.975 0.3 . 142 14 14 LYS CE C 42.44 0.3 . 143 14 14 LYS N N 115.342 0.3 . 144 15 15 ILE H H 7.60075 0.02 . 145 15 15 ILE HA H 4.60575 0.02 . 146 15 15 ILE HG12 H 1.24475 0.02 . 147 15 15 ILE HG13 H 1.80175 0.02 . 148 15 15 ILE HG2 H 1.08175 0.02 . 149 15 15 ILE HD1 H 0.88675 0.02 . 150 15 15 ILE CA C 59.803 0.3 . 151 15 15 ILE CG1 C 28.212 0.3 . 152 15 15 ILE CG2 C 18.057 0.3 . 153 15 15 ILE CD1 C 14.198 0.3 . 154 15 15 ILE N N 118.385 0.3 . 155 16 16 SER H H 9.52775 0.02 . 156 16 16 SER HA H 4.58175 0.02 . 157 16 16 SER CA C 57.628 0.3 . 158 16 16 SER N N 125.109 0.3 . 159 17 17 GLN H H 9.58675 0.02 . 160 17 17 GLN HA H 3.88275 0.02 . 161 17 17 GLN HE21 H 7.65775 0.02 . 162 17 17 GLN HE22 H 7.86575 0.02 . 163 17 17 GLN CA C 62.611 0.3 . 164 17 17 GLN N N 120.159 0.3 . 165 17 17 GLN NE2 N 112.619 0.3 . 166 18 18 SER H H 9.07175 0.02 . 167 18 18 SER N N 113.031 0.3 . 168 19 19 GLU H H 8.40875 0.02 . 169 19 19 GLU HA H 4.21675 0.02 . 170 19 19 GLU HG2 H 2.39675 0.02 . 171 19 19 GLU HG3 H 2.42175 0.02 . 172 19 19 GLU CA C 59.697 0.3 . 173 19 19 GLU CG C 37.685 0.3 . 174 19 19 GLU N N 124.022 0.3 . 175 20 20 LEU H H 8.38075 0.02 . 176 20 20 LEU HA H 4.11575 0.02 . 177 20 20 LEU HD1 H 1.16475 0.02 . 178 20 20 LEU HD2 H 1.06075 0.02 . 179 20 20 LEU CA C 58.395 0.3 . 180 20 20 LEU CD1 C 27.9 0.3 . 181 20 20 LEU CD2 C 22.801 0.3 . 182 20 20 LEU N N 119.979 0.3 . 183 21 21 ALA H H 8.66975 0.02 . 184 21 21 ALA HA H 3.61475 0.02 . 185 21 21 ALA HB H 1.53075 0.02 . 186 21 21 ALA CA C 54.743 0.3 . 187 21 21 ALA CB C 17.674 0.3 . 188 21 21 ALA N N 119.822 0.3 . 189 22 22 ALA H H 7.86875 0.02 . 190 22 22 ALA HA H 4.30575 0.02 . 191 22 22 ALA HB H 1.58975 0.02 . 192 22 22 ALA CA C 55.532 0.3 . 193 22 22 ALA CB C 18.469 0.3 . 194 22 22 ALA N N 117.186 0.3 . 195 23 23 LEU H H 7.58075 0.02 . 196 23 23 LEU HA H 4.08875 0.02 . 197 23 23 LEU HG H 1.86775 0.02 . 198 23 23 LEU HD1 H 0.93575 0.02 . 199 23 23 LEU HD2 H 0.92075 0.02 . 200 23 23 LEU CA C 58.127 0.3 . 201 23 23 LEU CG C 27.318 0.3 . 202 23 23 LEU CD1 C 25.544 0.3 . 203 23 23 LEU CD2 C 22.859 0.3 . 204 23 23 LEU N N 118.476 0.3 . 205 24 24 LEU HA H 4.31175 0.02 . 206 24 24 LEU HG H 2.11775 0.02 . 207 24 24 LEU HD1 H 0.94775 0.02 . 208 24 24 LEU HD2 H 0.87075 0.02 . 209 24 24 LEU CA C 55.7 0.3 . 210 24 24 LEU CG C 28.71 0.3 . 211 24 24 LEU CD1 C 25.055 0.3 . 212 24 24 LEU CD2 C 28.986 0.3 . 213 25 25 GLU H H 8.07575 0.02 . 214 25 25 GLU HA H 4.08375 0.02 . 215 25 25 GLU HG2 H 2.37075 0.02 . 216 25 25 GLU HG3 H 2.41075 0.02 . 217 25 25 GLU CA C 58.233 0.3 . 218 25 25 GLU CG C 37.701 0.3 . 219 25 25 GLU N N 114.844 0.3 . 220 26 26 VAL H H 8.03675 0.02 . 221 26 26 VAL HA H 4.89275 0.02 . 222 26 26 VAL HG1 H 0.99875 0.02 . 223 26 26 VAL HG2 H 0.87175 0.02 . 224 26 26 VAL CA C 59.12 0.3 . 225 26 26 VAL CG1 C 22.527 0.3 . 226 26 26 VAL CG2 C 18.85 0.3 . 227 26 26 VAL N N 109.651 0.3 . 228 27 27 SER H H 8.69375 0.02 . 229 27 27 SER HB2 H 3.98375 0.02 . 230 27 27 SER HB3 H 4.01475 0.02 . 231 27 27 SER CB C 63.11 0.3 . 232 27 27 SER N N 114.367 0.3 . 233 28 28 ARG H H 8.30075 0.02 . 234 28 28 ARG HA H 3.77875 0.02 . 235 28 28 ARG HB2 H 1.89975 0.02 . 236 28 28 ARG HB3 H 2.17775 0.02 . 237 28 28 ARG HG2 H 1.72075 0.02 . 238 28 28 ARG HG3 H 1.85175 0.02 . 239 28 28 ARG HD2 H 3.24075 0.02 . 240 28 28 ARG HD3 H 3.34075 0.02 . 241 28 28 ARG CA C 60.683 0.3 . 242 28 28 ARG CB C 29.889 0.3 . 243 28 28 ARG CG C 28.065 0.3 . 244 28 28 ARG CD C 44.155 0.3 . 245 28 28 ARG N N 115.247 0.3 . 246 29 29 GLN H H 8.88175 0.02 . 247 29 29 GLN HA H 4.23675 0.02 . 248 29 29 GLN HB2 H 2.13075 0.02 . 249 29 29 GLN HB3 H 2.24475 0.02 . 250 29 29 GLN HG2 H 2.60975 0.02 . 251 29 29 GLN HG3 H 2.66075 0.02 . 252 29 29 GLN HE21 H 7.85275 0.02 . 253 29 29 GLN HE22 H 7.20075 0.02 . 254 29 29 GLN CA C 60.013 0.3 . 255 29 29 GLN CB C 28.398 0.3 . 256 29 29 GLN CG C 34.737 0.3 . 257 29 29 GLN N N 117.269 0.3 . 258 29 29 GLN NE2 N 112.74 0.3 . 259 30 30 THR H H 8.20275 0.02 . 260 30 30 THR HA H 4.60075 0.02 . 261 30 30 THR HB H 3.94875 0.02 . 262 30 30 THR HG2 H 0.92775 0.02 . 263 30 30 THR CA C 68.731 0.3 . 264 30 30 THR CB C 67.567 0.3 . 265 30 30 THR CG2 C 21.507 0.3 . 266 30 30 THR N N 119.977 0.3 . 267 31 31 ILE H H 7.19675 0.02 . 268 31 31 ILE HA H 3.78475 0.02 . 269 31 31 ILE HB H 2.17475 0.02 . 270 31 31 ILE HG12 H 1.51775 0.02 . 271 31 31 ILE HG13 H 1.82175 0.02 . 272 31 31 ILE HG2 H 1.00075 0.02 . 273 31 31 ILE HD1 H 0.69675 0.02 . 274 31 31 ILE CA C 62.155 0.3 . 275 31 31 ILE CB C 35.826 0.3 . 276 31 31 ILE CG1 C 27.998 0.3 . 277 31 31 ILE CG2 C 18.845 0.3 . 278 31 31 ILE CD1 C 9.567 0.3 . 279 31 31 ILE N N 118.714 0.3 . 280 32 32 ASN H H 8.72975 0.02 . 281 32 32 ASN HA H 4.34575 0.02 . 282 32 32 ASN HB2 H 2.82875 0.02 . 283 32 32 ASN HB3 H 2.82975 0.02 . 284 32 32 ASN HD21 H 8.21175 0.02 . 285 32 32 ASN HD22 H 7.32775 0.02 . 286 32 32 ASN CA C 58.058 0.3 . 287 32 32 ASN CB C 40.054 0.3 . 288 32 32 ASN N N 118.007 0.3 . 289 32 32 ASN ND2 N 116.763 0.3 . 290 33 33 GLY H H 8.71275 0.02 . 291 33 33 GLY N N 104.914 0.3 . 292 34 34 ILE H H 8.24575 0.02 . 293 34 34 ILE HA H 4.35075 0.02 . 294 34 34 ILE HG12 H 1.08575 0.02 . 295 34 34 ILE HG2 H 1.22075 0.02 . 296 34 34 ILE HD1 H 0.91275 0.02 . 297 34 34 ILE CA C 65.443 0.3 . 298 34 34 ILE CB C 39.186 0.3 . 299 34 34 ILE CG2 C 18.823 0.3 . 300 34 34 ILE CD1 C 15.419 0.3 . 301 34 34 ILE N N 122.11 0.3 . 302 35 35 GLU H H 8.68375 0.02 . 303 35 35 GLU HA H 4.32675 0.02 . 304 35 35 GLU HG2 H 2.40675 0.02 . 305 35 35 GLU CA C 60.689 0.3 . 306 35 35 GLU CG C 38.347 0.3 . 307 35 35 GLU N N 120.672 0.3 . 308 36 36 LYS H H 8.15175 0.02 . 309 36 36 LYS HA H 4.61175 0.02 . 310 36 36 LYS HG2 H 1.71175 0.02 . 311 36 36 LYS HG3 H 1.78275 0.02 . 312 36 36 LYS HD2 H 1.77775 0.02 . 313 36 36 LYS HD3 H 1.80575 0.02 . 314 36 36 LYS HE2 H 3.16075 0.02 . 315 36 36 LYS HE3 H 3.15675 0.02 . 316 36 36 LYS CA C 56.301 0.3 . 317 36 36 LYS CG C 25.847 0.3 . 318 36 36 LYS CD C 29.316 0.3 . 319 36 36 LYS CE C 42.97 0.3 . 320 36 36 LYS N N 115.941 0.3 . 321 37 37 ASN H H 8.26275 0.02 . 322 37 37 ASN HA H 4.89775 0.02 . 323 37 37 ASN HB2 H 3.16375 0.02 . 324 37 37 ASN HB3 H 3.30175 0.02 . 325 37 37 ASN HD21 H 7.36675 0.02 . 326 37 37 ASN HD22 H 7.92475 0.02 . 327 37 37 ASN CA C 56.06 0.3 . 328 37 37 ASN CB C 37.776 0.3 . 329 37 37 ASN N N 114.474 0.3 . 330 37 37 ASN ND2 N 113.814 0.3 . 331 38 38 LYS H H 8.78875 0.02 . 332 38 38 LYS HA H 4.47975 0.02 . 333 38 38 LYS HB2 H 1.84575 0.02 . 334 38 38 LYS HB3 H 2.08875 0.02 . 335 38 38 LYS HG2 H 1.54175 0.02 . 336 38 38 LYS HG3 H 1.62975 0.02 . 337 38 38 LYS HD2 H 1.79175 0.02 . 338 38 38 LYS HD3 H 1.87075 0.02 . 339 38 38 LYS HE2 H 3.19675 0.02 . 340 38 38 LYS HE3 H 3.23375 0.02 . 341 38 38 LYS CA C 56.844 0.3 . 342 38 38 LYS CB C 34.031 0.3 . 343 38 38 LYS CG C 25.667 0.3 . 344 38 38 LYS CD C 29.408 0.3 . 345 38 38 LYS CE C 42.723 0.3 . 346 38 38 LYS N N 115.022 0.3 . 347 39 39 TYR H H 7.11975 0.02 . 348 39 39 TYR HA H 4.69475 0.02 . 349 39 39 TYR HD1 H 6.95575 0.02 . 350 39 39 TYR HD2 H 6.95375 0.02 . 351 39 39 TYR HE1 H 6.85975 0.02 . 352 39 39 TYR HE2 H 6.87275 0.02 . 353 39 39 TYR CA C 56.323 0.3 . 354 39 39 TYR CD1 C 133.837 0.3 . 355 39 39 TYR CD2 C 133.802 0.3 . 356 39 39 TYR CE1 C 118.637 0.3 . 357 39 39 TYR CE2 C 118.69 0.3 . 358 39 39 TYR N N 116.894 0.3 . 359 40 40 ASN H H 8.92475 0.02 . 360 40 40 ASN HD21 H 7.87975 0.02 . 361 40 40 ASN HD22 H 7.22975 0.02 . 362 40 40 ASN N N 123.571 0.3 . 363 40 40 ASN ND2 N 113.613 0.3 . 364 41 41 PRO HA H 3.85475 0.02 . 365 41 41 PRO HB2 H 2.28375 0.02 . 366 41 41 PRO HB3 H 1.91675 0.02 . 367 41 41 PRO HG2 H 1.57975 0.02 . 368 41 41 PRO HG3 H 1.77475 0.02 . 369 41 41 PRO HD2 H 2.68975 0.02 . 370 41 41 PRO HD3 H 3.29075 0.02 . 371 41 41 PRO CA C 63.572 0.3 . 372 41 41 PRO CB C 32.461 0.3 . 373 41 41 PRO CG C 27.454 0.3 . 374 41 41 PRO CD C 53.023 0.3 . 375 42 42 SER H H 8.11275 0.02 . 376 42 42 SER HA H 4.59575 0.02 . 377 42 42 SER CA C 58.235 0.3 . 378 42 42 SER N N 125.757 0.3 . 379 43 43 LEU H H 9.35375 0.02 . 380 43 43 LEU HA H 4.02675 0.02 . 381 43 43 LEU HD1 H 0.35275 0.02 . 382 43 43 LEU HD2 H 0.75475 0.02 . 383 43 43 LEU CA C 59.081 0.3 . 384 43 43 LEU CD1 C 26.047 0.3 . 385 43 43 LEU CD2 C 23.823 0.3 . 386 43 43 LEU N N 120.595 0.3 . 387 44 44 GLN H H 8.96375 0.02 . 388 44 44 GLN HA H 3.75675 0.02 . 389 44 44 GLN HE21 H 7.26975 0.02 . 390 44 44 GLN HE22 H 7.82875 0.02 . 391 44 44 GLN CA C 60.74 0.3 . 392 44 44 GLN N N 116.009 0.3 . 393 44 44 GLN NE2 N 114.191 0.3 . 394 45 45 LEU H H 8.16675 0.02 . 395 45 45 LEU HA H 3.64475 0.02 . 396 45 45 LEU HG H 1.76575 0.02 . 397 45 45 LEU HD1 H 1.10575 0.02 . 398 45 45 LEU HD2 H 1.14575 0.02 . 399 45 45 LEU CA C 54.699 0.3 . 400 45 45 LEU CG C 27.125 0.3 . 401 45 45 LEU CD1 C 27.244 0.3 . 402 45 45 LEU CD2 C 24.316 0.3 . 403 45 45 LEU N N 119.443 0.3 . 404 46 46 ALA H H 8.55875 0.02 . 405 46 46 ALA HA H 4.02875 0.02 . 406 46 46 ALA HB H 1.37275 0.02 . 407 46 46 ALA CA C 56.485 0.3 . 408 46 46 ALA CB C 20.653 0.3 . 409 46 46 ALA N N 120.477 0.3 . 410 47 47 LEU H H 8.78675 0.02 . 411 47 47 LEU HA H 4.18175 0.02 . 412 47 47 LEU HD1 H 1.14675 0.02 . 413 47 47 LEU HD2 H 0.90675 0.02 . 414 47 47 LEU CA C 58.401 0.3 . 415 47 47 LEU CD1 C 24.96 0.3 . 416 47 47 LEU CD2 C 27.655 0.3 . 417 47 47 LEU N N 116.564 0.3 . 418 48 48 LYS H H 8.10575 0.02 . 419 48 48 LYS HA H 3.71975 0.02 . 420 48 48 LYS CA C 60.739 0.3 . 421 48 48 LYS N N 121.007 0.3 . 422 49 49 ILE H H 8.83075 0.02 . 423 49 49 ILE HA H 3.67375 0.02 . 424 49 49 ILE HG2 H 1.14175 0.02 . 425 49 49 ILE HD1 H 1.02575 0.02 . 426 49 49 ILE CA C 67.644 0.3 . 427 49 49 ILE CG2 C 20.065 0.3 . 428 49 49 ILE CD1 C 14.412 0.3 . 429 49 49 ILE N N 120.417 0.3 . 430 50 50 ALA H H 8.23475 0.02 . 431 50 50 ALA HA H 4.09575 0.02 . 432 50 50 ALA HB H 1.83975 0.02 . 433 50 50 ALA CA C 56.212 0.3 . 434 50 50 ALA CB C 18.83 0.3 . 435 50 50 ALA N N 120.372 0.3 . 436 51 51 TYR H H 8.20875 0.02 . 437 51 51 TYR HA H 4.35475 0.02 . 438 51 51 TYR HD1 H 6.58575 0.02 . 439 51 51 TYR HD2 H 6.61375 0.02 . 440 51 51 TYR HE1 H 6.75675 0.02 . 441 51 51 TYR HE2 H 6.77275 0.02 . 442 51 51 TYR CA C 62.332 0.3 . 443 51 51 TYR CD1 C 133.791 0.3 . 444 51 51 TYR CD2 C 133.917 0.3 . 445 51 51 TYR CE1 C 118.647 0.3 . 446 51 51 TYR CE2 C 118.69 0.3 . 447 51 51 TYR N N 116.98 0.3 . 448 52 52 TYR H H 9.12875 0.02 . 449 52 52 TYR HA H 4.32275 0.02 . 450 52 52 TYR HE1 H 7.02475 0.02 . 451 52 52 TYR HE2 H 7.05075 0.02 . 452 52 52 TYR CA C 63.976 0.3 . 453 52 52 TYR CE1 C 118.362 0.3 . 454 52 52 TYR CE2 C 118.582 0.3 . 455 52 52 TYR N N 118.569 0.3 . 456 53 53 LEU H H 8.47475 0.02 . 457 53 53 LEU HA H 4.58675 0.02 . 458 53 53 LEU HD1 H 0.92775 0.02 . 459 53 53 LEU HD2 H 0.81275 0.02 . 460 53 53 LEU CA C 54.973 0.3 . 461 53 53 LEU CD1 C 24.599 0.3 . 462 53 53 LEU CD2 C 27.125 0.3 . 463 53 53 LEU N N 115.377 0.3 . 464 54 54 ASN H H 8.12075 0.02 . 465 54 54 ASN HA H 4.52175 0.02 . 466 54 54 ASN HB2 H 2.59375 0.02 . 467 54 54 ASN HB3 H 3.09275 0.02 . 468 54 54 ASN HD21 H 7.15175 0.02 . 469 54 54 ASN HD22 H 7.86475 0.02 . 470 54 54 ASN CA C 54.568 0.3 . 471 54 54 ASN CB C 38.485 0.3 . 472 54 54 ASN N N 122.061 0.3 . 473 54 54 ASN ND2 N 112.567 0.3 . 474 55 55 THR H H 8.31475 0.02 . 475 55 55 THR HA H 5.05975 0.02 . 476 55 55 THR HB H 3.90775 0.02 . 477 55 55 THR HG2 H 1.50275 0.02 . 478 55 55 THR CA C 61.017 0.3 . 479 55 55 THR CB C 75.522 0.3 . 480 55 55 THR CG2 C 21.071 0.3 . 481 55 55 THR N N 114.942 0.3 . 482 56 56 PRO HA H 4.60775 0.02 . 483 56 56 PRO CA C 63.358 0.3 . 484 57 57 LEU HA H 4.20875 0.02 . 485 57 57 LEU HD1 H 1.25175 0.02 . 486 57 57 LEU HD2 H 1.19875 0.02 . 487 57 57 LEU CA C 60.622 0.3 . 488 57 57 LEU CD1 C 27.318 0.3 . 489 57 57 LEU CD2 C 28.295 0.3 . 490 58 58 GLU H H 9.41775 0.02 . 491 58 58 GLU HA H 4.91175 0.02 . 492 58 58 GLU CA C 59.525 0.3 . 493 58 58 GLU N N 123.065 0.3 . 494 59 59 ASP H H 8.07275 0.02 . 495 59 59 ASP HA H 4.57775 0.02 . 496 59 59 ASP CA C 56.98 0.3 . 497 59 59 ASP N N 117.64 0.3 . 498 60 60 ILE H H 8.27575 0.02 . 499 60 60 ILE HG2 H 0.91275 0.02 . 500 60 60 ILE HD1 H 0.12175 0.02 . 501 60 60 ILE CG2 C 15.466 0.3 . 502 60 60 ILE CD1 C 19.251 0.3 . 503 60 60 ILE N N 119.506 0.3 . 504 61 61 PHE H H 8.56675 0.02 . 505 61 61 PHE N N 115.913 0.3 . 506 62 62 GLN HG2 H 2.41075 0.02 . 507 62 62 GLN HG3 H 2.55175 0.02 . 508 62 62 GLN HE21 H 6.73775 0.02 . 509 62 62 GLN HE22 H 7.73675 0.02 . 510 62 62 GLN CG C 34.449 0.3 . 511 62 62 GLN NE2 N 111 0.3 . 512 63 63 TRP H H 9.52375 0.02 . 513 63 63 TRP N N 125.522 0.3 . 514 64 64 GLN H H 8.04775 0.02 . 515 64 64 GLN HB2 H 1.78375 0.02 . 516 64 64 GLN HB3 H 1.95775 0.02 . 517 64 64 GLN HG2 H 2.16075 0.02 . 518 64 64 GLN HG3 H 2.15875 0.02 . 519 64 64 GLN HE21 H 7.13475 0.02 . 520 64 64 GLN HE22 H 7.70875 0.02 . 521 64 64 GLN CB C 31.573 0.3 . 522 64 64 GLN CG C 33.989 0.3 . 523 64 64 GLN N N 127.251 0.3 . 524 64 64 GLN NE2 N 112.968 0.3 . 525 65 65 PRO HA H 4.59675 0.02 . 526 65 65 PRO CA C 62.029 0.3 . 527 66 66 GLU H H 7.53275 0.02 . 528 66 66 GLU N N 123.461 0.3 . stop_ save_