data_17892 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NOE-based 3D structure of the CylR2 homodimer at 298K ; _BMRB_accession_number 17892 _BMRB_flat_file_name bmr17892.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 native-state dimer of CylR2 at 298K' 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 Giller Karin . . 6 Becker Stefan . . 7 Zweckstetter Markus . . 8 Schwieters Charles D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 436 "13C chemical shifts" 251 "15N chemical shifts" 74 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 17893 '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' 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 homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CylR2, strand 1' $CylR2_1 'CylR2, strand 2' $CylR2_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CylR2, strand 1' _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 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 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_1 . . . . . . 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_1 '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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CylR2_1 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-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 298 0.2 K pH 7.0 0.02 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 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' 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, strand 1' _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 4.186 0.02 . 2 1 1 MET HB2 H 2.427 0.02 . 3 1 1 MET HB3 H 2.51 0.02 . 4 1 1 MET HG2 H 2.155 0.02 . 5 1 1 MET HG3 H 2.25 0.02 . 6 1 1 MET CA C 55.486 0.3 . 7 1 1 MET CB C 33.692 0.3 . 8 1 1 MET CG C 30.826 0.3 . 9 2 2 ILE H H 8.813 0.02 . 10 2 2 ILE HA H 4.987 0.02 . 11 2 2 ILE HB H 2.01 0.02 . 12 2 2 ILE HG12 H 1.25 0.02 . 13 2 2 ILE HG13 H 1.883 0.02 . 14 2 2 ILE HG2 H 0.993 0.02 . 15 2 2 ILE HD1 H 0.915 0.02 . 16 2 2 ILE CA C 60.33 0.3 . 17 2 2 ILE CB C 39.577 0.3 . 18 2 2 ILE CG1 C 28.171 0.3 . 19 2 2 ILE CG2 C 17.631 0.3 . 20 2 2 ILE CD1 C 13.197 0.3 . 21 2 2 ILE N N 123.73 0.3 . 22 3 3 ILE H H 9.355 0.02 . 23 3 3 ILE HA H 4.314 0.02 . 24 3 3 ILE HB H 1.961 0.02 . 25 3 3 ILE HG12 H 1.198 0.02 . 26 3 3 ILE HG13 H 1.474 0.02 . 27 3 3 ILE HG2 H 0.908 0.02 . 28 3 3 ILE HD1 H 0.802 0.02 . 29 3 3 ILE CA C 60.712 0.3 . 30 3 3 ILE CB C 38.857 0.3 . 31 3 3 ILE CG1 C 27.693 0.3 . 32 3 3 ILE CG2 C 17.925 0.3 . 33 3 3 ILE CD1 C 12.661 0.3 . 34 3 3 ILE N N 129.451 0.3 . 35 4 4 ASN H H 8.823 0.02 . 36 4 4 ASN HA H 5.45 0.02 . 37 4 4 ASN HB2 H 2.741 0.02 . 38 4 4 ASN HB3 H 3.17 0.02 . 39 4 4 ASN HD21 H 6.74 0.02 . 40 4 4 ASN HD22 H 8.109 0.02 . 41 4 4 ASN CA C 51.74 0.3 . 42 4 4 ASN CB C 41.558 0.3 . 43 4 4 ASN N N 124.242 0.3 . 44 4 4 ASN ND2 N 112.846 0.3 . 45 5 5 ASN H H 9.356 0.02 . 46 5 5 ASN HA H 5.38 0.02 . 47 5 5 ASN HB2 H 2.767 0.02 . 48 5 5 ASN HB3 H 3.187 0.02 . 49 5 5 ASN HD21 H 6.706 0.02 . 50 5 5 ASN HD22 H 6.963 0.02 . 51 5 5 ASN CA C 52.021 0.3 . 52 5 5 ASN CB C 40.137 0.3 . 53 5 5 ASN N N 121.916 0.3 . 54 5 5 ASN ND2 N 112.547 0.3 . 55 6 6 LEU H H 8.419 0.02 . 56 6 6 LEU HA H 3.742 0.02 . 57 6 6 LEU HB2 H 1.134 0.02 . 58 6 6 LEU HB3 H 1.904 0.02 . 59 6 6 LEU HG H 2.038 0.02 . 60 6 6 LEU HD1 H 1.025 0.02 . 61 6 6 LEU HD2 H 0.894 0.02 . 62 6 6 LEU CA C 60.105 0.3 . 63 6 6 LEU CB C 41.355 0.3 . 64 6 6 LEU CG C 26.299 0.3 . 65 6 6 LEU CD1 C 27.725 0.3 . 66 6 6 LEU CD2 C 24.495 0.3 . 67 6 6 LEU N N 120.873 0.3 . 68 7 7 LYS H H 8.82 0.02 . 69 7 7 LYS HA H 3.885 0.02 . 70 7 7 LYS HB2 H 1.71 0.02 . 71 7 7 LYS HB3 H 1.809 0.02 . 72 7 7 LYS HG2 H 1.255 0.02 . 73 7 7 LYS HG3 H 1.382 0.02 . 74 7 7 LYS HD2 H 1.666 0.02 . 75 7 7 LYS HD3 H 1.734 0.02 . 76 7 7 LYS HE2 H 3.018 0.02 . 77 7 7 LYS HE3 H 3.031 0.02 . 78 7 7 LYS CA C 60.857 0.3 . 79 7 7 LYS CB C 32.853 0.3 . 80 7 7 LYS CG C 24.76 0.3 . 81 7 7 LYS CD C 30.278 0.3 . 82 7 7 LYS CE C 42.46 0.3 . 83 7 7 LYS N N 118.232 0.3 . 84 8 8 LEU H H 7.443 0.02 . 85 8 8 LEU HA H 4.114 0.02 . 86 8 8 LEU HB2 H 1.7 0.02 . 87 8 8 LEU HB3 H 1.788 0.02 . 88 8 8 LEU HG H 1.832 0.02 . 89 8 8 LEU HD1 H 1.01 0.02 . 90 8 8 LEU HD2 H 0.941 0.02 . 91 8 8 LEU CA C 58.218 0.3 . 92 8 8 LEU CB C 42.578 0.3 . 93 8 8 LEU CG C 26.876 0.3 . 94 8 8 LEU CD1 C 25.142 0.3 . 95 8 8 LEU CD2 C 24.603 0.3 . 96 8 8 LEU N N 116.679 0.3 . 97 9 9 ILE H H 8.133 0.02 . 98 9 9 ILE HA H 3.779 0.02 . 99 9 9 ILE HB H 1.906 0.02 . 100 9 9 ILE HG12 H 1.426 0.02 . 101 9 9 ILE HG13 H 1.7 0.02 . 102 9 9 ILE HG2 H 0.912 0.02 . 103 9 9 ILE HD1 H 0.752 0.02 . 104 9 9 ILE CA C 63.406 0.3 . 105 9 9 ILE CB C 36.925 0.3 . 106 9 9 ILE CG1 C 28.226 0.3 . 107 9 9 ILE CG2 C 18.436 0.3 . 108 9 9 ILE CD1 C 11.5 0.3 . 109 9 9 ILE N N 119.043 0.3 . 110 10 10 ARG H H 9.128 0.02 . 111 10 10 ARG HA H 3.842 0.02 . 112 10 10 ARG HB2 H 1.718 0.02 . 113 10 10 ARG HB3 H 2.109 0.02 . 114 10 10 ARG HG2 H 1.346 0.02 . 115 10 10 ARG HG3 H 2.159 0.02 . 116 10 10 ARG HD2 H 2.789 0.02 . 117 10 10 ARG HD3 H 3.025 0.02 . 118 10 10 ARG CA C 61.277 0.3 . 119 10 10 ARG CB C 29.034 0.3 . 120 10 10 ARG CG C 27.62 0.3 . 121 10 10 ARG CD C 41.759 0.3 . 122 10 10 ARG N N 120.2 0.3 . 123 11 11 GLU H H 8.555 0.02 . 124 11 11 GLU HA H 4.114 0.02 . 125 11 11 GLU HB2 H 2.011 0.02 . 126 11 11 GLU HB3 H 2.265 0.02 . 127 11 11 GLU HG2 H 2.151 0.02 . 128 11 11 GLU HG3 H 2.742 0.02 . 129 11 11 GLU CA C 59.936 0.3 . 130 11 11 GLU CB C 29.464 0.3 . 131 11 11 GLU CG C 38.018 0.3 . 132 11 11 GLU N N 116.457 0.3 . 133 12 12 LYS H H 8.169 0.02 . 134 12 12 LYS HA H 4.163 0.02 . 135 12 12 LYS HB2 H 2.108 0.02 . 136 12 12 LYS HB3 H 2.156 0.02 . 137 12 12 LYS HG2 H 1.584 0.02 . 138 12 12 LYS HG3 H 1.727 0.02 . 139 12 12 LYS HD2 H 1.756 0.02 . 140 12 12 LYS HD3 H 1.74 0.02 . 141 12 12 LYS HE2 H 3.063 0.02 . 142 12 12 LYS HE3 H 3.023 0.02 . 143 12 12 LYS CA C 59.966 0.3 . 144 12 12 LYS CB C 32.548 0.3 . 145 12 12 LYS CG C 25.526 0.3 . 146 12 12 LYS CD C 29.688 0.3 . 147 12 12 LYS CE C 42.418 0.3 . 148 12 12 LYS N N 122.5 0.3 . 149 13 13 LYS H H 7.748 0.02 . 150 13 13 LYS HA H 4.265 0.02 . 151 13 13 LYS HB2 H 1.919 0.02 . 152 13 13 LYS HB3 H 2.086 0.02 . 153 13 13 LYS HG2 H 1.691 0.02 . 154 13 13 LYS HG3 H 1.728 0.02 . 155 13 13 LYS HD2 H 1.679 0.02 . 156 13 13 LYS HD3 H 1.705 0.02 . 157 13 13 LYS HE2 H 2.972 0.02 . 158 13 13 LYS HE3 H 3.197 0.02 . 159 13 13 LYS CA C 55.62 0.3 . 160 13 13 LYS CB C 32.099 0.3 . 161 13 13 LYS CG C 25.341 0.3 . 162 13 13 LYS CD C 28.261 0.3 . 163 13 13 LYS CE C 42.372 0.3 . 164 13 13 LYS N N 116.69 0.3 . 165 14 14 LYS H H 7.978 0.02 . 166 14 14 LYS HA H 3.914 0.02 . 167 14 14 LYS HB2 H 1.995 0.02 . 168 14 14 LYS HB3 H 2.183 0.02 . 169 14 14 LYS HG2 H 1.433 0.02 . 170 14 14 LYS HG3 H 1.462 0.02 . 171 14 14 LYS HD2 H 1.742 0.02 . 172 14 14 LYS HD3 H 1.837 0.02 . 173 14 14 LYS HE2 H 3.116 0.02 . 174 14 14 LYS HE3 H 3.191 0.02 . 175 14 14 LYS CA C 57.467 0.3 . 176 14 14 LYS CB C 28.915 0.3 . 177 14 14 LYS CG C 25.091 0.3 . 178 14 14 LYS CD C 29.172 0.3 . 179 14 14 LYS CE C 42.083 0.3 . 180 14 14 LYS N N 115.251 0.3 . 181 15 15 ILE H H 7.508 0.02 . 182 15 15 ILE HA H 4.567 0.02 . 183 15 15 ILE HB H 1.608 0.02 . 184 15 15 ILE HG12 H 1.143 0.02 . 185 15 15 ILE HG13 H 1.605 0.02 . 186 15 15 ILE HG2 H 0.997 0.02 . 187 15 15 ILE HD1 H 0.82 0.02 . 188 15 15 ILE CA C 59.621 0.3 . 189 15 15 ILE CB C 41.173 0.3 . 190 15 15 ILE CG1 C 27.681 0.3 . 191 15 15 ILE CG2 C 17.646 0.3 . 192 15 15 ILE CD1 C 13.627 0.3 . 193 15 15 ILE N N 118.64 0.3 . 194 16 16 SER H H 9.22 0.02 . 195 16 16 SER HA H 4.559 0.02 . 196 16 16 SER HB2 H 4.06 0.02 . 197 16 16 SER HB3 H 4.407 0.02 . 198 16 16 SER CA C 57.422 0.3 . 199 16 16 SER CB C 65.249 0.3 . 200 16 16 SER N N 124.827 0.3 . 201 17 17 GLN H H 9.364 0.02 . 202 17 17 GLN HA H 3.751 0.02 . 203 17 17 GLN HB2 H 1.805 0.02 . 204 17 17 GLN HB3 H 2.277 0.02 . 205 17 17 GLN HG2 H 2.154 0.02 . 206 17 17 GLN HG3 H 2.788 0.02 . 207 17 17 GLN HE21 H 7.359 0.02 . 208 17 17 GLN HE22 H 7.779 0.02 . 209 17 17 GLN CA C 61.277 0.3 . 210 17 17 GLN CB C 29.601 0.3 . 211 17 17 GLN CG C 34.751 0.3 . 212 17 17 GLN N N 120.457 0.3 . 213 17 17 GLN NE2 N 112.266 0.3 . 214 18 18 SER H H 8.68 0.02 . 215 18 18 SER HA H 4.739 0.02 . 216 18 18 SER HB2 H 4.593 0.02 . 217 18 18 SER HB3 H 4.07 0.02 . 218 18 18 SER CA C 63.145 0.3 . 219 18 18 SER CB C 65.724 0.3 . 220 18 18 SER N N 112.796 0.3 . 221 19 19 GLU H H 8.145 0.02 . 222 19 19 GLU HA H 4.07 0.02 . 223 19 19 GLU HB2 H 1.989 0.02 . 224 19 19 GLU HB3 H 2.314 0.02 . 225 19 19 GLU HG2 H 2.273 0.02 . 226 19 19 GLU HG3 H 2.339 0.02 . 227 19 19 GLU CA C 59.31 0.3 . 228 19 19 GLU CB C 30.191 0.3 . 229 19 19 GLU CG C 37.324 0.3 . 230 19 19 GLU N N 124.363 0.3 . 231 20 20 LEU H H 8.161 0.02 . 232 20 20 LEU HA H 4.1 0.02 . 233 20 20 LEU HB2 H 1.404 0.02 . 234 20 20 LEU HB3 H 1.908 0.02 . 235 20 20 LEU HG H 1.883 0.02 . 236 20 20 LEU HD1 H 0.971 0.02 . 237 20 20 LEU HD2 H 0.992 0.02 . 238 20 20 LEU CA C 58.107 0.3 . 239 20 20 LEU CB C 41.555 0.3 . 240 20 20 LEU CG C 27.168 0.3 . 241 20 20 LEU CD1 C 27.01 0.3 . 242 20 20 LEU CD2 C 22.711 0.3 . 243 20 20 LEU N N 119.741 0.3 . 244 21 21 ALA H H 8.436 0.02 . 245 21 21 ALA HA H 3.689 0.02 . 246 21 21 ALA HB H 1.463 0.02 . 247 21 21 ALA CA C 55.82 0.3 . 248 21 21 ALA CB C 17.398 0.3 . 249 21 21 ALA N N 119.97 0.3 . 250 22 22 ALA H H 7.709 0.02 . 251 22 22 ALA HA H 4.204 0.02 . 252 22 22 ALA HB H 1.538 0.02 . 253 22 22 ALA CA C 55.061 0.3 . 254 22 22 ALA CB C 18.235 0.3 . 255 22 22 ALA N N 117.873 0.3 . 256 23 23 LEU H H 7.543 0.02 . 257 23 23 LEU HA H 3.915 0.02 . 258 23 23 LEU HB2 H 0.577 0.02 . 259 23 23 LEU HB3 H 1.662 0.02 . 260 23 23 LEU HG H 1.703 0.02 . 261 23 23 LEU HD1 H 0.834 0.02 . 262 23 23 LEU HD2 H 0.836 0.02 . 263 23 23 LEU CA C 57.65 0.3 . 264 23 23 LEU CB C 41.934 0.3 . 265 23 23 LEU CG C 26.542 0.3 . 266 23 23 LEU CD1 C 25.112 0.3 . 267 23 23 LEU CD2 C 22.735 0.3 . 268 23 23 LEU N N 118.771 0.3 . 269 24 24 LEU H H 7.43 0.02 . 270 24 24 LEU HA H 4.262 0.02 . 271 24 24 LEU HB2 H 1.508 0.02 . 272 24 24 LEU HB3 H 1.804 0.02 . 273 24 24 LEU HG H 1.884 0.02 . 274 24 24 LEU HD1 H 0.841 0.02 . 275 24 24 LEU HD2 H 0.794 0.02 . 276 24 24 LEU CA C 55.851 0.3 . 277 24 24 LEU CB C 43.983 0.3 . 278 24 24 LEU CG C 28.36 0.3 . 279 24 24 LEU CD1 C 24.301 0.3 . 280 24 24 LEU CD2 C 28.011 0.3 . 281 24 24 LEU N N 114.703 0.3 . 282 25 25 GLU H H 7.987 0.02 . 283 25 25 GLU HA H 3.906 0.02 . 284 25 25 GLU HB2 H 2.189 0.02 . 285 25 25 GLU HB3 H 2.364 0.02 . 286 25 25 GLU HG2 H 2.191 0.02 . 287 25 25 GLU HG3 H 2.231 0.02 . 288 25 25 GLU CA C 57.786 0.3 . 289 25 25 GLU CB C 27.543 0.3 . 290 25 25 GLU CG C 37.351 0.3 . 291 25 25 GLU N N 115.45 0.3 . 292 26 26 VAL H H 7.908 0.02 . 293 26 26 VAL HA H 4.84 0.02 . 294 26 26 VAL HB H 2.343 0.02 . 295 26 26 VAL HG1 H 0.93 0.02 . 296 26 26 VAL HG2 H 0.807 0.02 . 297 26 26 VAL CA C 58.831 0.3 . 298 26 26 VAL CB C 35.589 0.3 . 299 26 26 VAL CG1 C 21.913 0.3 . 300 26 26 VAL CG2 C 18.78 0.3 . 301 26 26 VAL N N 110.029 0.3 . 302 27 27 SER H H 8.401 0.02 . 303 27 27 SER HA H 4.761 0.02 . 304 27 27 SER HB2 H 3.934 0.02 . 305 27 27 SER HB3 H 4.022 0.02 . 306 27 27 SER CA C 56.661 0.3 . 307 27 27 SER CB C 62.712 0.3 . 308 27 27 SER N N 114.372 0.3 . 309 28 28 ARG H H 8.15 0.02 . 310 28 28 ARG HA H 3.73 0.02 . 311 28 28 ARG HB2 H 1.828 0.02 . 312 28 28 ARG HB3 H 1.935 0.02 . 313 28 28 ARG HG2 H 1.556 0.02 . 314 28 28 ARG HG3 H 1.655 0.02 . 315 28 28 ARG HD2 H 3.192 0.02 . 316 28 28 ARG HD3 H 3.288 0.02 . 317 28 28 ARG CA C 60.378 0.3 . 318 28 28 ARG CB C 29.6 0.3 . 319 28 28 ARG CG C 27.658 0.3 . 320 28 28 ARG CD C 43.746 0.3 . 321 28 28 ARG N N 115.199 0.3 . 322 29 29 GLN H H 8.674 0.02 . 323 29 29 GLN HA H 4.112 0.02 . 324 29 29 GLN HB2 H 2.086 0.02 . 325 29 29 GLN HB3 H 2.161 0.02 . 326 29 29 GLN HG2 H 2.535 0.02 . 327 29 29 GLN HG3 H 2.59 0.02 . 328 29 29 GLN HE21 H 7.598 0.02 . 329 29 29 GLN HE22 H 6.959 0.02 . 330 29 29 GLN CA C 59.635 0.3 . 331 29 29 GLN CB C 28.118 0.3 . 332 29 29 GLN CG C 34.407 0.3 . 333 29 29 GLN N N 117.559 0.3 . 334 29 29 GLN NE2 N 112.335 0.3 . 335 30 30 THR H H 7.995 0.02 . 336 30 30 THR HA H 4.373 0.02 . 337 30 30 THR HB H 3.925 0.02 . 338 30 30 THR HG2 H 0.921 0.02 . 339 30 30 THR CA C 68.235 0.3 . 340 30 30 THR CB C 66.938 0.3 . 341 30 30 THR CG2 C 21.187 0.3 . 342 30 30 THR N N 119.9 0.3 . 343 31 31 ILE H H 7.118 0.02 . 344 31 31 ILE HA H 3.744 0.02 . 345 31 31 ILE HB H 2.179 0.02 . 346 31 31 ILE HG12 H 1.352 0.02 . 347 31 31 ILE HG13 H 1.639 0.02 . 348 31 31 ILE HG2 H 0.966 0.02 . 349 31 31 ILE HD1 H 0.647 0.02 . 350 31 31 ILE CA C 62.316 0.3 . 351 31 31 ILE CB C 35.627 0.3 . 352 31 31 ILE CG1 C 27.317 0.3 . 353 31 31 ILE CG2 C 18.592 0.3 . 354 31 31 ILE CD1 C 9.523 0.3 . 355 31 31 ILE N N 119.083 0.3 . 356 32 32 ASN H H 8.533 0.02 . 357 32 32 ASN HA H 4.326 0.02 . 358 32 32 ASN HB2 H 2.748 0.02 . 359 32 32 ASN HB3 H 2.84 0.02 . 360 32 32 ASN HD21 H 7.961 0.02 . 361 32 32 ASN HD22 H 7.084 0.02 . 362 32 32 ASN CA C 57.617 0.3 . 363 32 32 ASN CB C 39.496 0.3 . 364 32 32 ASN N N 118.406 0.3 . 365 32 32 ASN ND2 N 115.904 0.3 . 366 33 33 GLY H H 8.477 0.02 . 367 33 33 GLY HA2 H 3.726 0.02 . 368 33 33 GLY HA3 H 3.917 0.02 . 369 33 33 GLY CA C 47.69 0.3 . 370 33 33 GLY N N 105.014 0.3 . 371 34 34 ILE H H 8.178 0.02 . 372 34 34 ILE HA H 4.257 0.02 . 373 34 34 ILE HB H 2.054 0.02 . 374 34 34 ILE HG12 H 0.948 0.02 . 375 34 34 ILE HG13 H 2.217 0.02 . 376 34 34 ILE HG2 H 1.145 0.02 . 377 34 34 ILE HD1 H 0.833 0.02 . 378 34 34 ILE CA C 65.252 0.3 . 379 34 34 ILE CB C 38.836 0.3 . 380 34 34 ILE CG1 C 29.435 0.3 . 381 34 34 ILE CG2 C 18.546 0.3 . 382 34 34 ILE CD1 C 14.984 0.3 . 383 34 34 ILE N N 122.677 0.3 . 384 35 35 GLU H H 8.537 0.02 . 385 35 35 GLU HA H 4.163 0.02 . 386 35 35 GLU HB2 H 1.993 0.02 . 387 35 35 GLU HB3 H 2.27 0.02 . 388 35 35 GLU HG2 H 2.281 0.02 . 389 35 35 GLU HG3 H 2.74 0.02 . 390 35 35 GLU CA C 60.33 0.3 . 391 35 35 GLU CB C 29.402 0.3 . 392 35 35 GLU CG C 37.965 0.3 . 393 35 35 GLU N N 120.928 0.3 . 394 36 36 LYS H H 7.978 0.02 . 395 36 36 LYS HA H 4.47 0.02 . 396 36 36 LYS HB2 H 1.76 0.02 . 397 36 36 LYS HB3 H 2.187 0.02 . 398 36 36 LYS HG2 H 1.583 0.02 . 399 36 36 LYS HG3 H 1.648 0.02 . 400 36 36 LYS HD2 H 1.706 0.02 . 401 36 36 LYS HD3 H 1.725 0.02 . 402 36 36 LYS HE2 H 3.106 0.02 . 403 36 36 LYS HE3 H 3.1 0.02 . 404 36 36 LYS CA C 56.029 0.3 . 405 36 36 LYS CB C 32.489 0.3 . 406 36 36 LYS CG C 25.495 0.3 . 407 36 36 LYS CD C 28.86 0.3 . 408 36 36 LYS CE C 42.745 0.3 . 409 36 36 LYS N N 116.174 0.3 . 410 37 37 ASN H H 8.15 0.02 . 411 37 37 ASN HA H 4.668 0.02 . 412 37 37 ASN HB2 H 3.004 0.02 . 413 37 37 ASN HB3 H 3.27 0.02 . 414 37 37 ASN HD21 H 7.144 0.02 . 415 37 37 ASN HD22 H 7.627 0.02 . 416 37 37 ASN CA C 55.052 0.3 . 417 37 37 ASN CB C 37.529 0.3 . 418 37 37 ASN N N 114.939 0.3 . 419 37 37 ASN ND2 N 113.119 0.3 . 420 38 38 LYS H H 8.586 0.02 . 421 38 38 LYS HA H 4.385 0.02 . 422 38 38 LYS HB2 H 1.577 0.02 . 423 38 38 LYS HB3 H 1.88 0.02 . 424 38 38 LYS HG2 H 1.379 0.02 . 425 38 38 LYS HG3 H 1.504 0.02 . 426 38 38 LYS HD2 H 1.709 0.02 . 427 38 38 LYS HD3 H 1.716 0.02 . 428 38 38 LYS HE2 H 3.021 0.02 . 429 38 38 LYS HE3 H 3.037 0.02 . 430 38 38 LYS CA C 56.76 0.3 . 431 38 38 LYS CB C 33.593 0.3 . 432 38 38 LYS CG C 25.121 0.3 . 433 38 38 LYS CD C 28.932 0.3 . 434 38 38 LYS CE C 42.415 0.3 . 435 38 38 LYS N N 115.469 0.3 . 436 39 39 TYR H H 7.028 0.02 . 437 39 39 TYR HA H 4.619 0.02 . 438 39 39 TYR HB2 H 2.846 0.02 . 439 39 39 TYR HB3 H 2.914 0.02 . 440 39 39 TYR HD1 H 6.916 0.02 . 441 39 39 TYR HD2 H 6.916 0.02 . 442 39 39 TYR HE1 H 6.805 0.02 . 443 39 39 TYR HE2 H 6.805 0.02 . 444 39 39 TYR CA C 56 0.3 . 445 39 39 TYR CB C 40.453 0.3 . 446 39 39 TYR CD1 C 136.34 0.3 . 447 39 39 TYR CD2 C 136.34 0.3 . 448 39 39 TYR CE1 C 121.351 0.3 . 449 39 39 TYR CE2 C 121.351 0.3 . 450 39 39 TYR N N 117.011 0.3 . 451 40 40 ASN H H 8.618 0.02 . 452 40 40 ASN HA H 5.181 0.02 . 453 40 40 ASN HB2 H 2.571 0.02 . 454 40 40 ASN HB3 H 2.645 0.02 . 455 40 40 ASN HD21 H 6.911 0.02 . 456 40 40 ASN HD22 H 7.577 0.02 . 457 40 40 ASN CA C 50.235 0.3 . 458 40 40 ASN CB C 39.026 0.3 . 459 40 40 ASN N N 123.592 0.3 . 460 40 40 ASN ND2 N 112.547 0.3 . 461 41 41 PRO HA H 3.764 0.02 . 462 41 41 PRO HB2 H 2.102 0.02 . 463 41 41 PRO HB3 H 1.815 0.02 . 464 41 41 PRO HG2 H 1.461 0.02 . 465 41 41 PRO HG3 H 1.795 0.02 . 466 41 41 PRO HD2 H 2.599 0.02 . 467 41 41 PRO HD3 H 3.245 0.02 . 468 41 41 PRO CA C 63.048 0.3 . 469 41 41 PRO CB C 32.133 0.3 . 470 41 41 PRO CG C 26.993 0.3 . 471 41 41 PRO CD C 50.485 0.3 . 472 42 42 SER H H 7.798 0.02 . 473 42 42 SER HA H 4.53 0.02 . 474 42 42 SER HB2 H 4.141 0.02 . 475 42 42 SER HB3 H 4.35 0.02 . 476 42 42 SER CA C 58.052 0.3 . 477 42 42 SER CB C 64.643 0.3 . 478 42 42 SER N N 125.24 0.3 . 479 43 43 LEU H H 9.134 0.02 . 480 43 43 LEU HA H 3.865 0.02 . 481 43 43 LEU HB2 H 1.174 0.02 . 482 43 43 LEU HB3 H 1.74 0.02 . 483 43 43 LEU HG H 1.351 0.02 . 484 43 43 LEU HD1 H 0.302 0.02 . 485 43 43 LEU HD2 H 0.691 0.02 . 486 43 43 LEU CA C 58.851 0.3 . 487 43 43 LEU CB C 41.406 0.3 . 488 43 43 LEU CG C 27.255 0.3 . 489 43 43 LEU CD1 C 25.563 0.3 . 490 43 43 LEU CD2 C 23.441 0.3 . 491 43 43 LEU N N 121.149 0.3 . 492 44 44 GLN H H 8.743 0.02 . 493 44 44 GLN HA H 3.692 0.02 . 494 44 44 GLN HB2 H 2.125 0.02 . 495 44 44 GLN HB3 H 1.976 0.02 . 496 44 44 GLN HG2 H 2.148 0.02 . 497 44 44 GLN HG3 H 2.178 0.02 . 498 44 44 GLN HE21 H 6.977 0.02 . 499 44 44 GLN HE22 H 7.507 0.02 . 500 44 44 GLN CA C 60.645 0.3 . 501 44 44 GLN CB C 28.8 0.3 . 502 44 44 GLN CG C 34.946 0.3 . 503 44 44 GLN N N 115.817 0.3 . 504 44 44 GLN NE2 N 112.663 0.3 . 505 45 45 LEU H H 7.895 0.02 . 506 45 45 LEU HA H 3.888 0.02 . 507 45 45 LEU HB2 H 1.663 0.02 . 508 45 45 LEU HB3 H 1.808 0.02 . 509 45 45 LEU HG H 1.58 0.02 . 510 45 45 LEU HD1 H 1.017 0.02 . 511 45 45 LEU HD2 H 1.052 0.02 . 512 45 45 LEU CA C 55.056 0.3 . 513 45 45 LEU CB C 41.177 0.3 . 514 45 45 LEU CG C 26.605 0.3 . 515 45 45 LEU CD1 C 26.735 0.3 . 516 45 45 LEU CD2 C 24.572 0.3 . 517 45 45 LEU N N 119.397 0.3 . 518 46 46 ALA H H 8.437 0.02 . 519 46 46 ALA HA H 3.992 0.02 . 520 46 46 ALA HB H 1.355 0.02 . 521 46 46 ALA CA C 56.078 0.3 . 522 46 46 ALA CB C 19.953 0.3 . 523 46 46 ALA N N 120.694 0.3 . 524 47 47 LEU H H 8.552 0.02 . 525 47 47 LEU HA H 4.155 0.02 . 526 47 47 LEU HB2 H 1.577 0.02 . 527 47 47 LEU HB3 H 1.968 0.02 . 528 47 47 LEU HG H 1.796 0.02 . 529 47 47 LEU HD1 H 1.081 0.02 . 530 47 47 LEU HD2 H 0.843 0.02 . 531 47 47 LEU CA C 58.051 0.3 . 532 47 47 LEU CB C 42.583 0.3 . 533 47 47 LEU CG C 27.375 0.3 . 534 47 47 LEU CD1 C 23.65 0.3 . 535 47 47 LEU CD2 C 27.099 0.3 . 536 47 47 LEU N N 116.298 0.3 . 537 48 48 LYS H H 7.863 0.02 . 538 48 48 LYS HA H 3.523 0.02 . 539 48 48 LYS HB2 H 1.451 0.02 . 540 48 48 LYS HB3 H 1.655 0.02 . 541 48 48 LYS HG2 H 0.639 0.02 . 542 48 48 LYS HG3 H -0.631 0.02 . 543 48 48 LYS HD2 H 1.302 0.02 . 544 48 48 LYS HD3 H 1.24 0.02 . 545 48 48 LYS HE2 H 2.662 0.02 . 546 48 48 LYS HE3 H 2.622 0.02 . 547 48 48 LYS CA C 60.462 0.3 . 548 48 48 LYS CB C 33.135 0.3 . 549 48 48 LYS CG C 24.315 0.3 . 550 48 48 LYS CD C 30.24 0.3 . 551 48 48 LYS CE C 42.152 0.3 . 552 48 48 LYS N N 120.836 0.3 . 553 49 49 ILE H H 8.621 0.02 . 554 49 49 ILE HA H 3.564 0.02 . 555 49 49 ILE HB H 2.355 0.02 . 556 49 49 ILE HG12 H 0.913 0.02 . 557 49 49 ILE HG13 H 2.254 0.02 . 558 49 49 ILE HG2 H 1.048 0.02 . 559 49 49 ILE HD1 H 0.953 0.02 . 560 49 49 ILE CA C 67.534 0.3 . 561 49 49 ILE CB C 38.203 0.3 . 562 49 49 ILE CG1 C 32.38 0.3 . 563 49 49 ILE CG2 C 19.424 0.3 . 564 49 49 ILE CD1 C 13.866 0.3 . 565 49 49 ILE N N 120.259 0.3 . 566 50 50 ALA H H 8.033 0.02 . 567 50 50 ALA HA H 4.019 0.02 . 568 50 50 ALA HB H 1.76 0.02 . 569 50 50 ALA CA C 56.007 0.3 . 570 50 50 ALA CB C 18.555 0.3 . 571 50 50 ALA N N 120.672 0.3 . 572 51 51 TYR H H 8.108 0.02 . 573 51 51 TYR HA H 4.306 0.02 . 574 51 51 TYR HB2 H 3.179 0.02 . 575 51 51 TYR HB3 H 3.427 0.02 . 576 51 51 TYR HD1 H 6.586 0.02 . 577 51 51 TYR HD2 H 6.586 0.02 . 578 51 51 TYR HE1 H 6.723 0.02 . 579 51 51 TYR HE2 H 6.723 0.02 . 580 51 51 TYR CA C 61.927 0.3 . 581 51 51 TYR CB C 38.773 0.3 . 582 51 51 TYR CD1 C 136.785 0.3 . 583 51 51 TYR CD2 C 136.785 0.3 . 584 51 51 TYR CE1 C 121.264 0.3 . 585 51 51 TYR CE2 C 121.264 0.3 . 586 51 51 TYR N N 117.393 0.3 . 587 52 52 TYR H H 8.891 0.02 . 588 52 52 TYR HA H 4.29 0.02 . 589 52 52 TYR HB2 H 2.747 0.02 . 590 52 52 TYR HB3 H 3.123 0.02 . 591 52 52 TYR HD1 H 7.413 0.02 . 592 52 52 TYR HD2 H 7.413 0.02 . 593 52 52 TYR HE1 H 6.968 0.02 . 594 52 52 TYR HE2 H 6.968 0.02 . 595 52 52 TYR CA C 63.165 0.3 . 596 52 52 TYR CB C 38.028 0.3 . 597 52 52 TYR CD1 C 136.84 0.3 . 598 52 52 TYR CD2 C 136.84 0.3 . 599 52 52 TYR CE1 C 121.285 0.3 . 600 52 52 TYR CE2 C 121.285 0.3 . 601 52 52 TYR N N 118.419 0.3 . 602 53 53 LEU H H 8.182 0.02 . 603 53 53 LEU HA H 4.47 0.02 . 604 53 53 LEU HB2 H 1.528 0.02 . 605 53 53 LEU HB3 H 1.788 0.02 . 606 53 53 LEU HG H 1.883 0.02 . 607 53 53 LEU HD1 H 0.822 0.02 . 608 53 53 LEU HD2 H 0.746 0.02 . 609 53 53 LEU CA C 54.62 0.3 . 610 53 53 LEU CB C 40.646 0.3 . 611 53 53 LEU CG C 27.451 0.3 . 612 53 53 LEU CD1 C 23.954 0.3 . 613 53 53 LEU CD2 C 26.536 0.3 . 614 53 53 LEU N N 115.657 0.3 . 615 54 54 ASN H H 8.048 0.02 . 616 54 54 ASN HA H 4.408 0.02 . 617 54 54 ASN HB2 H 2.543 0.02 . 618 54 54 ASN HB3 H 3.054 0.02 . 619 54 54 ASN HD21 H 6.809 0.02 . 620 54 54 ASN HD22 H 7.535 0.02 . 621 54 54 ASN CA C 54.168 0.3 . 622 54 54 ASN CB C 38.167 0.3 . 623 54 54 ASN N N 122.127 0.3 . 624 54 54 ASN ND2 N 111.901 0.3 . 625 55 55 THR H H 8.134 0.02 . 626 55 55 THR HA H 4.902 0.02 . 627 55 55 THR HB H 3.574 0.02 . 628 55 55 THR HG2 H 1.408 0.02 . 629 55 55 THR CA C 60.449 0.3 . 630 55 55 THR CB C 75.269 0.3 . 631 55 55 THR CG2 C 20.759 0.3 . 632 55 55 THR N N 115.087 0.3 . 633 56 56 PRO HA H 4.589 0.02 . 634 56 56 PRO HB2 H 2.518 0.02 . 635 56 56 PRO HB3 H 1.894 0.02 . 636 56 56 PRO HG2 H 2.011 0.02 . 637 56 56 PRO HG3 H 2.192 0.02 . 638 56 56 PRO HD2 H 3.838 0.02 . 639 56 56 PRO HD3 H 3.966 0.02 . 640 56 56 PRO CA C 63.145 0.3 . 641 56 56 PRO CB C 32.481 0.3 . 642 56 56 PRO CG C 28.414 0.3 . 643 56 56 PRO CD C 51.75 0.3 . 644 57 57 LEU H H 9.788 0.02 . 645 57 57 LEU HA H 3.99 0.02 . 646 57 57 LEU HB2 H 1.904 0.02 . 647 57 57 LEU HB3 H 1.859 0.02 . 648 57 57 LEU HG H 2.033 0.02 . 649 57 57 LEU HD1 H 1.176 0.02 . 650 57 57 LEU HD2 H 1.155 0.02 . 651 57 57 LEU CA C 60.498 0.3 . 652 57 57 LEU CB C 42.043 0.3 . 653 57 57 LEU CG C 26.382 0.3 . 654 57 57 LEU CD1 C 26.667 0.3 . 655 57 57 LEU CD2 C 27.667 0.3 . 656 57 57 LEU N N 127.729 0.3 . 657 58 58 GLU H H 9.188 0.02 . 658 58 58 GLU HA H 4.834 0.02 . 659 58 58 GLU HB2 H 2.132 0.02 . 660 58 58 GLU HB3 H 2.413 0.02 . 661 58 58 GLU HG2 H 2.406 0.02 . 662 58 58 GLU HG3 H 2.667 0.02 . 663 58 58 GLU CA C 59.038 0.3 . 664 58 58 GLU CB C 29.608 0.3 . 665 58 58 GLU CG C 39.056 0.3 . 666 58 58 GLU N N 123.764 0.3 . 667 59 59 ASP H H 7.91 0.02 . 668 59 59 ASP HA H 4.601 0.02 . 669 59 59 ASP HB2 H 2.521 0.02 . 670 59 59 ASP HB3 H 2.862 0.02 . 671 59 59 ASP CA C 56.173 0.3 . 672 59 59 ASP CB C 40.541 0.3 . 673 59 59 ASP N N 117.867 0.3 . 674 60 60 ILE H H 8.104 0.02 . 675 60 60 ILE HA H 3.511 0.02 . 676 60 60 ILE HB H 1.797 0.02 . 677 60 60 ILE HG12 H 0.525 0.02 . 678 60 60 ILE HG13 H 1.883 0.02 . 679 60 60 ILE HG2 H 0.828 0.02 . 680 60 60 ILE HD1 H 0.056 0.02 . 681 60 60 ILE CA C 64.347 0.3 . 682 60 60 ILE CB C 39.966 0.3 . 683 60 60 ILE CG1 C 27.891 0.3 . 684 60 60 ILE CG2 C 15.093 0.3 . 685 60 60 ILE CD1 C 18.881 0.3 . 686 60 60 ILE N N 119.503 0.3 . 687 61 61 PHE H H 8.463 0.02 . 688 61 61 PHE HA H 5.46 0.02 . 689 61 61 PHE HB2 H 2.87 0.02 . 690 61 61 PHE HB3 H 2.897 0.02 . 691 61 61 PHE HD1 H 7.252 0.02 . 692 61 61 PHE HD2 H 7.252 0.02 . 693 61 61 PHE HE1 H 7.204 0.02 . 694 61 61 PHE HE2 H 7.204 0.02 . 695 61 61 PHE HZ H 7.01 0.02 . 696 61 61 PHE CA C 56.008 0.3 . 697 61 61 PHE CB C 42.831 0.3 . 698 61 61 PHE CD1 C 136.171 0.3 . 699 61 61 PHE CD2 C 136.171 0.3 . 700 61 61 PHE CE1 C 133.624 0.3 . 701 61 61 PHE CE2 C 133.624 0.3 . 702 61 61 PHE CZ C 131.207 0.3 . 703 61 61 PHE N N 116.398 0.3 . 704 62 62 GLN H H 8.572 0.02 . 705 62 62 GLN HA H 5.001 0.02 . 706 62 62 GLN HB2 H 2.101 0.02 . 707 62 62 GLN HB3 H 2.169 0.02 . 708 62 62 GLN HG2 H 2.351 0.02 . 709 62 62 GLN HG3 H 2.499 0.02 . 710 62 62 GLN HE21 H 6.675 0.02 . 711 62 62 GLN HE22 H 7.573 0.02 . 712 62 62 GLN CA C 54.579 0.3 . 713 62 62 GLN CB C 32.378 0.3 . 714 62 62 GLN CG C 34.194 0.3 . 715 62 62 GLN N N 117.212 0.3 . 716 62 62 GLN NE2 N 110.788 0.3 . 717 63 63 TRP H H 9.278 0.02 . 718 63 63 TRP HA H 5.176 0.02 . 719 63 63 TRP HB2 H 3.027 0.02 . 720 63 63 TRP HB3 H 3.124 0.02 . 721 63 63 TRP HD1 H 6.863 0.02 . 722 63 63 TRP HE1 H 11.479 0.02 . 723 63 63 TRP HE3 H 7.015 0.02 . 724 63 63 TRP HZ2 H 7.547 0.02 . 725 63 63 TRP HZ3 H 6.962 0.02 . 726 63 63 TRP HH2 H 7.233 0.02 . 727 63 63 TRP CA C 57.152 0.3 . 728 63 63 TRP CB C 31.254 0.3 . 729 63 63 TRP CD1 C 129.39 0.3 . 730 63 63 TRP CE3 C 123.442 0.3 . 731 63 63 TRP CZ2 C 117.568 0.3 . 732 63 63 TRP CZ3 C 121.422 0.3 . 733 63 63 TRP CH2 C 127.429 0.3 . 734 63 63 TRP N N 125.622 0.3 . 735 63 63 TRP NE1 N 124.366 0.3 . 736 64 64 GLN H H 7.841 0.02 . 737 64 64 GLN HA H 4.206 0.02 . 738 64 64 GLN HB2 H 1.591 0.02 . 739 64 64 GLN HB3 H 1.796 0.02 . 740 64 64 GLN HG2 H 2.097 0.02 . 741 64 64 GLN HG3 H 2.113 0.02 . 742 64 64 GLN HE21 H 6.827 0.02 . 743 64 64 GLN HE22 H 7.437 0.02 . 744 64 64 GLN CA C 51.887 0.3 . 745 64 64 GLN CB C 31.164 0.3 . 746 64 64 GLN CG C 33.532 0.3 . 747 64 64 GLN N N 126.649 0.3 . 748 64 64 GLN NE2 N 111.901 0.3 . 749 65 65 PRO HA H 4.606 0.02 . 750 65 65 PRO HB2 H 2.14 0.02 . 751 65 65 PRO HB3 H 1.992 0.02 . 752 65 65 PRO HG2 H 1.588 0.02 . 753 65 65 PRO HG3 H 1.618 0.02 . 754 65 65 PRO HD2 H 3.601 0.02 . 755 65 65 PRO HD3 H 3.868 0.02 . 756 65 65 PRO CA C 62.102 0.3 . 757 65 65 PRO CB C 32.05 0.3 . 758 65 65 PRO CG C 27.363 0.3 . 759 65 65 PRO CD C 50.142 0.3 . 760 66 66 GLU H H 10.152 0.02 . 761 66 66 GLU N N 129.446 0.3 . stop_ save_