data_17238 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the UBA domain of S. cerevisiae Dcn1 ; _BMRB_accession_number 17238 _BMRB_flat_file_name bmr17238.str _Entry_type original _Submission_date 2010-10-05 _Accession_date 2010-10-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Burschowsky Daniel . . 2 Rudolf Fabian . . 3 Mattle Daniel . . 4 Peter Matthias . . 5 Wider Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 367 "13C chemical shifts" 200 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17239 'UBA+Ub complex' stop_ _Original_release_date 2012-07-25 save_ ############################# # Citation for this entry # ############################# save_UBA-Paper _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural analysis of the ubiquitin-associated domain (UBA) of yeast Dcn1 in complex with ubiquitin (WORKING TITLE)' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Burschowsky Daniel . . 2 Rudolf Fabian . . 3 Mattle Daniel . . 4 Peter Matthias . . 5 Wider Gerhard . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name UBA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Dcn1-UBA $Dcn1-UBA stop_ _System_molecular_weight 6914 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dcn1-UBA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dcn1-UBA _Molecular_mass 6914.6 _Mol_thiol_state 'all free' loop_ _Biological_function 'ubiquitin binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GSIKRKDASPEQEAIESFTS LTKCDPKVSRKYLQRNHWNI NYALNDYYDKEIGTFTDEV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 GLY 2 5 SER 3 6 ILE 4 7 LYS 5 8 ARG 6 9 LYS 7 10 ASP 8 11 ALA 9 12 SER 10 13 PRO 11 14 GLU 12 15 GLN 13 16 GLU 14 17 ALA 15 18 ILE 16 19 GLU 17 20 SER 18 21 PHE 19 22 THR 20 23 SER 21 24 LEU 22 25 THR 23 26 LYS 24 27 CYS 25 28 ASP 26 29 PRO 27 30 LYS 28 31 VAL 29 32 SER 30 33 ARG 31 34 LYS 32 35 TYR 33 36 LEU 34 37 GLN 35 38 ARG 36 39 ASN 37 40 HIS 38 41 TRP 39 42 ASN 40 43 ILE 41 44 ASN 42 45 TYR 43 46 ALA 44 47 LEU 45 48 ASN 46 49 ASP 47 50 TYR 48 51 TYR 49 52 ASP 50 53 LYS 51 54 GLU 52 55 ILE 53 56 GLY 54 57 THR 55 58 PHE 56 59 THR 57 60 ASP 58 61 GLU 59 62 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17239 Dcn1-UBA 100.00 59 100.00 100.00 1.94e-35 PDB 2L4E "Nmr Structure Of The Uba Domain Of S. Cerevisiae Dcn1" 100.00 59 100.00 100.00 1.94e-35 PDB 2L4F "Nmr Structure Of The Uba Domain Of S. Cerevisiae Dcn1 Bound To Ubiquitin" 100.00 59 100.00 100.00 1.94e-35 PDB 3BQ3 "Crystal Structure Of S. Cerevisiae Dcn1" 96.61 270 100.00 100.00 2.38e-31 DBJ GAA25010 "K7_Dcn1p [Saccharomyces cerevisiae Kyokai no. 7]" 96.61 269 100.00 100.00 1.45e-31 EMBL CAA61706 "L3111 [Saccharomyces cerevisiae]" 96.61 269 100.00 100.00 1.93e-31 EMBL CAA62639 "L3111 [Saccharomyces cerevisiae]" 96.61 269 100.00 100.00 1.93e-31 EMBL CAA97697 "unnamed protein product [Saccharomyces cerevisiae]" 96.61 269 100.00 100.00 1.93e-31 EMBL CAY81363 "Dcn1p [Saccharomyces cerevisiae EC1118]" 96.61 269 100.00 100.00 1.93e-31 GB AAB82374 "Ylr128wp [Saccharomyces cerevisiae]" 96.61 269 100.00 100.00 1.93e-31 GB AHY78522 "Dcn1p [Saccharomyces cerevisiae YJM993]" 96.61 269 100.00 100.00 1.93e-31 GB AJP40299 "Dcn1p [Saccharomyces cerevisiae YJM1078]" 96.61 269 98.25 98.25 4.05e-30 GB AJV46201 "Dcn1p [Saccharomyces cerevisiae YJM1083]" 96.61 269 100.00 100.00 1.93e-31 GB AJV46655 "Dcn1p [Saccharomyces cerevisiae YJM1129]" 96.61 269 100.00 100.00 2.13e-31 REF NP_013229 "NEDD8 ligase DCN1 [Saccharomyces cerevisiae S288c]" 96.61 269 100.00 100.00 1.93e-31 SP Q12395 "RecName: Full=Defective in cullin neddylation protein 1" 96.61 269 100.00 100.00 1.93e-31 TPG DAA09439 "TPA: NEDD8 ligase DCN1 [Saccharomyces cerevisiae S288c]" 96.61 269 100.00 100.00 1.93e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Dcn1-UBA 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'DCN1 YLR128W' 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 $Dcn1-UBA 'recombinant technology' . Escherichia coli 'BL21 DE3 Star' pGEX-4T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_UBA-13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dcn1-UBA 0.6 mM '[U-80% 13C; U-90% 15N]' 'potassium phosphate' 15 mM 'natural abundance' 'potassium phosphate' 110 mM 'natural abundance' DTT 2 mM 'natural abundance' CHAPS 2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_UBA-15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dcn1-UBA 0.55 mM '[U-90% 15N]' 'potassium phosphate' 15 mM 'natural abundance' 'potassium phosphate' 110 mM 'natural abundance' DTT 2 mM 'natural abundance' CHAPS 2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Unio08 _Saveframe_category software _Name UNIO _Version 1.0.4 loop_ _Vendor _Address _Electronic_address Herrmann . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address Keller . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $UBA-13C15N save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $UBA-13C15N save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $UBA-13C15N save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $UBA-15N save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $UBA-13C15N save_ save_3D_1H-13Caro_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13Caro NOESY' _Sample_label $UBA-13C15N save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $UBA-15N save_ ####################### # Sample conditions # ####################### save_NMR_Standard_Conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 157 . mM pH 6.15 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144954 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.00000000 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132900 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_Assignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13Caro NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $UBA-13C15N $UBA-15N stop_ _Sample_conditions_label $NMR_Standard_Conditions _Chem_shift_reference_set_label $chem_shift_reference _Mol_system_component_name Dcn1-UBA _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 4 1 GLY HA2 H 3.893 0.020 2 2 4 1 GLY HA3 H 3.893 0.020 2 3 4 1 GLY CA C 43.358 0.300 1 4 5 2 SER HA H 4.545 0.020 1 5 5 2 SER HB2 H 3.850 0.020 2 6 5 2 SER HB3 H 3.850 0.020 2 7 5 2 SER CA C 58.158 0.300 1 8 5 2 SER CB C 63.997 0.300 1 9 6 3 ILE H H 8.325 0.020 1 10 6 3 ILE HA H 4.191 0.020 1 11 6 3 ILE HB H 1.851 0.020 1 12 6 3 ILE HD1 H 0.861 0.020 1 13 6 3 ILE HG12 H 1.473 0.020 1 14 6 3 ILE HG13 H 1.186 0.020 1 15 6 3 ILE HG2 H 0.895 0.020 1 16 6 3 ILE CA C 61.035 0.300 1 17 6 3 ILE CB C 38.852 0.300 1 18 6 3 ILE CD1 C 12.858 0.300 1 19 6 3 ILE CG1 C 27.283 0.300 1 20 6 3 ILE CG2 C 17.435 0.300 1 21 6 3 ILE N N 122.631 0.300 1 22 7 4 LYS H H 8.448 0.020 1 23 7 4 LYS HA H 4.321 0.020 1 24 7 4 LYS HB2 H 1.790 0.020 2 25 7 4 LYS HB3 H 1.735 0.020 2 26 7 4 LYS HD2 H 1.440 0.020 2 27 7 4 LYS HD3 H 1.405 0.020 2 28 7 4 LYS HE2 H 2.997 0.020 2 29 7 4 LYS HE3 H 2.997 0.020 2 30 7 4 LYS HG2 H 1.671 0.020 2 31 7 4 LYS HG3 H 1.671 0.020 2 32 7 4 LYS CA C 56.000 0.300 1 33 7 4 LYS CB C 32.979 0.300 1 34 7 4 LYS CD C 24.679 0.300 1 35 7 4 LYS CE C 42.073 0.300 1 36 7 4 LYS CG C 28.993 0.300 1 37 7 4 LYS N N 126.259 0.300 1 38 8 5 ARG H H 8.461 0.020 1 39 8 5 ARG HA H 4.311 0.020 1 40 8 5 ARG HB2 H 1.853 0.020 2 41 8 5 ARG HB3 H 1.758 0.020 2 42 8 5 ARG HD2 H 3.200 0.020 2 43 8 5 ARG HD3 H 3.200 0.020 2 44 8 5 ARG HE H 7.420 0.020 1 45 8 5 ARG HG2 H 1.650 0.020 2 46 8 5 ARG HG3 H 1.609 0.020 2 47 8 5 ARG CA C 56.013 0.300 1 48 8 5 ARG CB C 31.108 0.300 1 49 8 5 ARG CD C 43.219 0.300 1 50 8 5 ARG CG C 27.125 0.300 1 51 8 5 ARG N N 123.607 0.300 1 52 8 5 ARG NE N 84.449 0.300 1 53 9 6 LYS H H 8.521 0.020 1 54 9 6 LYS HA H 4.269 0.020 1 55 9 6 LYS HB2 H 1.822 0.020 2 56 9 6 LYS HB3 H 1.756 0.020 2 57 9 6 LYS HD2 H 1.436 0.020 2 58 9 6 LYS HD3 H 1.414 0.020 2 59 9 6 LYS HE2 H 2.994 0.020 2 60 9 6 LYS HE3 H 2.994 0.020 2 61 9 6 LYS CA C 56.615 0.300 1 62 9 6 LYS CB C 32.888 0.300 1 63 9 6 LYS CD C 24.757 0.300 1 64 9 6 LYS CE C 41.941 0.300 1 65 9 6 LYS N N 123.237 0.300 1 66 10 7 ASP H H 8.394 0.020 1 67 10 7 ASP HA H 4.565 0.020 1 68 10 7 ASP HB2 H 2.676 0.020 2 69 10 7 ASP HB3 H 2.627 0.020 2 70 10 7 ASP CA C 54.113 0.300 1 71 10 7 ASP CB C 40.946 0.300 1 72 10 7 ASP N N 120.879 0.300 1 73 11 8 ALA H H 8.069 0.020 1 74 11 8 ALA HA H 4.391 0.020 1 75 11 8 ALA HB H 1.360 0.020 1 76 11 8 ALA CA C 51.975 0.300 1 77 11 8 ALA CB C 19.774 0.300 1 78 11 8 ALA N N 123.722 0.300 1 79 12 9 SER H H 8.457 0.020 1 80 12 9 SER HA H 4.750 0.020 1 81 12 9 SER HB2 H 4.123 0.020 2 82 12 9 SER HB3 H 3.933 0.020 2 83 12 9 SER CA C 56.329 0.300 1 84 12 9 SER CB C 63.139 0.300 1 85 12 9 SER N N 117.027 0.300 1 86 13 10 PRO HA H 4.365 0.020 1 87 13 10 PRO HB2 H 2.356 0.020 2 88 13 10 PRO HB3 H 1.850 0.020 2 89 13 10 PRO HD2 H 3.815 0.020 2 90 13 10 PRO HD3 H 3.815 0.020 2 91 13 10 PRO HG2 H 2.065 0.020 2 92 13 10 PRO HG3 H 2.009 0.020 2 93 13 10 PRO CA C 64.990 0.300 1 94 13 10 PRO CB C 31.789 0.300 1 95 13 10 PRO CD C 50.511 0.300 1 96 13 10 PRO CG C 27.716 0.300 1 97 14 11 GLU H H 8.205 0.020 1 98 14 11 GLU HA H 3.706 0.020 1 99 14 11 GLU HB2 H 1.610 0.020 2 100 14 11 GLU HB3 H 1.400 0.020 2 101 14 11 GLU HG2 H 0.885 0.020 2 102 14 11 GLU HG3 H 1.331 0.020 2 103 14 11 GLU CA C 59.744 0.300 1 104 14 11 GLU CB C 28.988 0.300 1 105 14 11 GLU CG C 35.737 0.300 1 106 14 11 GLU N N 118.180 0.300 1 107 15 12 GLN H H 7.731 0.020 1 108 15 12 GLN HA H 3.993 0.020 1 109 15 12 GLN HB2 H 2.197 0.020 2 110 15 12 GLN HB3 H 2.108 0.020 2 111 15 12 GLN HE21 H 7.872 0.020 2 112 15 12 GLN HE22 H 6.852 0.020 2 113 15 12 GLN HG2 H 2.436 0.020 2 114 15 12 GLN HG3 H 2.436 0.020 2 115 15 12 GLN CA C 58.647 0.300 1 116 15 12 GLN CB C 27.907 0.300 1 117 15 12 GLN CG C 33.233 0.300 1 118 15 12 GLN N N 118.571 0.300 1 119 15 12 GLN NE2 N 112.124 0.300 1 120 16 13 GLU H H 8.300 0.020 1 121 16 13 GLU HA H 4.068 0.020 1 122 16 13 GLU HB2 H 2.092 0.020 2 123 16 13 GLU HB3 H 2.092 0.020 2 124 16 13 GLU HG2 H 2.236 0.020 2 125 16 13 GLU HG3 H 2.377 0.020 2 126 16 13 GLU CA C 59.538 0.300 1 127 16 13 GLU CB C 29.689 0.300 1 128 16 13 GLU CG C 36.621 0.300 1 129 16 13 GLU N N 118.606 0.300 1 130 17 14 ALA H H 7.978 0.020 1 131 17 14 ALA HA H 4.316 0.020 1 132 17 14 ALA HB H 1.836 0.020 1 133 17 14 ALA CA C 55.508 0.300 1 134 17 14 ALA CB C 18.381 0.300 1 135 17 14 ALA N N 122.511 0.300 1 136 18 15 ILE H H 8.434 0.020 1 137 18 15 ILE HA H 3.476 0.020 1 138 18 15 ILE HB H 2.085 0.020 1 139 18 15 ILE HD1 H 1.022 0.020 1 140 18 15 ILE HG12 H 2.148 0.020 1 141 18 15 ILE HG13 H 0.825 0.020 1 142 18 15 ILE HG2 H 1.004 0.020 1 143 18 15 ILE CA C 65.776 0.300 1 144 18 15 ILE CB C 38.294 0.300 1 145 18 15 ILE CD1 C 14.183 0.300 1 146 18 15 ILE CG1 C 30.744 0.300 1 147 18 15 ILE CG2 C 17.005 0.300 1 148 18 15 ILE N N 119.129 0.300 1 149 19 16 GLU H H 8.611 0.020 1 150 19 16 GLU HA H 4.103 0.020 1 151 19 16 GLU HB2 H 2.191 0.020 2 152 19 16 GLU HB3 H 2.136 0.020 2 153 19 16 GLU HG2 H 2.350 0.020 2 154 19 16 GLU HG3 H 2.539 0.020 2 155 19 16 GLU CA C 59.796 0.300 1 156 19 16 GLU CB C 28.975 0.300 1 157 19 16 GLU CG C 36.501 0.300 1 158 19 16 GLU N N 121.609 0.300 1 159 20 17 SER H H 8.474 0.020 1 160 20 17 SER HA H 4.280 0.020 1 161 20 17 SER HB2 H 3.968 0.020 2 162 20 17 SER HB3 H 4.140 0.020 2 163 20 17 SER CA C 61.958 0.300 1 164 20 17 SER CB C 63.014 0.300 1 165 20 17 SER N N 116.652 0.300 1 166 21 18 PHE H H 8.844 0.020 1 167 21 18 PHE HA H 3.829 0.020 1 168 21 18 PHE HB2 H 3.218 0.020 2 169 21 18 PHE HB3 H 2.976 0.020 2 170 21 18 PHE HD1 H 7.024 0.020 3 171 21 18 PHE HD2 H 7.024 0.020 3 172 21 18 PHE HE1 H 6.790 0.020 3 173 21 18 PHE HE2 H 6.790 0.020 3 174 21 18 PHE HZ H 6.438 0.020 1 175 21 18 PHE CA C 62.572 0.300 1 176 21 18 PHE CB C 40.752 0.300 1 177 21 18 PHE CD1 C 131.393 0.300 3 178 21 18 PHE CE1 C 131.260 0.300 3 179 21 18 PHE CZ C 129.389 0.300 1 180 21 18 PHE N N 122.257 0.300 1 181 22 19 THR H H 8.851 0.020 1 182 22 19 THR HA H 4.011 0.020 1 183 22 19 THR HB H 4.306 0.020 1 184 22 19 THR HG2 H 1.365 0.020 1 185 22 19 THR CA C 66.873 0.300 1 186 22 19 THR CB C 69.496 0.300 1 187 22 19 THR CG2 C 21.407 0.300 1 188 22 19 THR N N 117.354 0.300 1 189 23 20 SER H H 8.193 0.020 1 190 23 20 SER HA H 4.216 0.020 1 191 23 20 SER HB2 H 4.061 0.020 2 192 23 20 SER HB3 H 4.024 0.020 2 193 23 20 SER CA C 61.619 0.300 1 194 23 20 SER CB C 62.860 0.300 1 195 23 20 SER N N 117.284 0.300 1 196 24 21 LEU H H 7.611 0.020 1 197 24 21 LEU HA H 4.181 0.020 1 198 24 21 LEU HB2 H 1.650 0.020 2 199 24 21 LEU HB3 H 1.360 0.020 2 200 24 21 LEU HD1 H 0.813 0.020 2 201 24 21 LEU HD2 H 0.842 0.020 2 202 24 21 LEU HG H 1.735 0.020 1 203 24 21 LEU CA C 57.286 0.300 1 204 24 21 LEU CB C 43.401 0.300 1 205 24 21 LEU CD1 C 25.404 0.300 2 206 24 21 LEU CD2 C 23.300 0.300 2 207 24 21 LEU CG C 27.010 0.300 1 208 24 21 LEU N N 119.109 0.300 1 209 25 22 THR H H 7.512 0.020 1 210 25 22 THR HA H 4.092 0.020 1 211 25 22 THR HB H 3.505 0.020 1 212 25 22 THR HG2 H -0.096 0.020 1 213 25 22 THR CA C 62.545 0.300 1 214 25 22 THR CB C 71.333 0.300 1 215 25 22 THR CG2 C 20.428 0.300 1 216 25 22 THR N N 105.988 0.300 1 217 26 23 LYS H H 8.417 0.020 1 218 26 23 LYS HA H 4.061 0.020 1 219 26 23 LYS HB2 H 2.046 0.020 2 220 26 23 LYS HB3 H 2.174 0.020 2 221 26 23 LYS HD2 H 1.697 0.020 2 222 26 23 LYS HD3 H 1.632 0.020 2 223 26 23 LYS HE2 H 3.039 0.020 2 224 26 23 LYS HE3 H 2.996 0.020 2 225 26 23 LYS HG2 H 1.388 0.020 2 226 26 23 LYS HG3 H 1.331 0.020 2 227 26 23 LYS CA C 57.119 0.300 1 228 26 23 LYS CB C 28.753 0.300 1 229 26 23 LYS CD C 28.723 0.300 1 230 26 23 LYS CE C 42.494 0.300 1 231 26 23 LYS CG C 25.090 0.300 1 232 26 23 LYS N N 117.163 0.300 1 233 27 24 CYS H H 7.609 0.020 1 234 27 24 CYS HA H 4.582 0.020 1 235 27 24 CYS HB2 H 3.087 0.020 2 236 27 24 CYS HB3 H 2.631 0.020 2 237 27 24 CYS CA C 57.432 0.300 1 238 27 24 CYS CB C 29.722 0.300 1 239 27 24 CYS N N 116.082 0.300 1 240 28 25 ASP H H 8.489 0.020 1 241 28 25 ASP HA H 4.823 0.020 1 242 28 25 ASP HB2 H 2.843 0.020 2 243 28 25 ASP HB3 H 2.699 0.020 2 244 28 25 ASP CA C 52.584 0.300 1 245 28 25 ASP CB C 42.795 0.300 1 246 28 25 ASP N N 121.256 0.300 1 247 29 26 PRO HA H 4.287 0.020 1 248 29 26 PRO HB2 H 2.380 0.020 2 249 29 26 PRO HB3 H 1.984 0.020 2 250 29 26 PRO HD2 H 3.971 0.020 2 251 29 26 PRO HD3 H 3.876 0.020 2 252 29 26 PRO HG2 H 2.169 0.020 2 253 29 26 PRO HG3 H 2.117 0.020 2 254 29 26 PRO CA C 65.852 0.300 1 255 29 26 PRO CB C 32.222 0.300 1 256 29 26 PRO CD C 50.993 0.300 1 257 29 26 PRO CG C 27.724 0.300 1 258 30 27 LYS H H 9.104 0.020 1 259 30 27 LYS HA H 4.082 0.020 1 260 30 27 LYS HB2 H 1.915 0.020 2 261 30 27 LYS HB3 H 1.813 0.020 2 262 30 27 LYS HD2 H 1.569 0.020 2 263 30 27 LYS HD3 H 1.466 0.020 2 264 30 27 LYS HE2 H 3.019 0.020 2 265 30 27 LYS HE3 H 3.019 0.020 2 266 30 27 LYS HG2 H 1.752 0.020 2 267 30 27 LYS HG3 H 1.722 0.020 2 268 30 27 LYS CA C 59.915 0.300 1 269 30 27 LYS CB C 32.072 0.300 1 270 30 27 LYS CD C 25.400 0.300 1 271 30 27 LYS CE C 41.712 0.300 1 272 30 27 LYS CG C 29.161 0.300 1 273 30 27 LYS N N 118.700 0.300 1 274 31 28 VAL H H 7.981 0.020 1 275 31 28 VAL HA H 3.777 0.020 1 276 31 28 VAL HB H 2.589 0.020 1 277 31 28 VAL HG1 H 1.370 0.020 2 278 31 28 VAL HG2 H 1.241 0.020 2 279 31 28 VAL CA C 65.745 0.300 1 280 31 28 VAL CB C 31.817 0.300 1 281 31 28 VAL CG1 C 22.069 0.300 2 282 31 28 VAL CG2 C 22.974 0.300 2 283 31 28 VAL N N 122.553 0.300 1 284 32 29 SER H H 7.944 0.020 1 285 32 29 SER HA H 3.659 0.020 1 286 32 29 SER HB2 H 4.012 0.020 2 287 32 29 SER HB3 H 3.596 0.020 2 288 32 29 SER CA C 60.923 0.300 1 289 32 29 SER CB C 62.460 0.300 1 290 32 29 SER N N 116.587 0.300 1 291 33 30 ARG H H 7.794 0.020 1 292 33 30 ARG HA H 3.426 0.020 1 293 33 30 ARG HB2 H 1.845 0.020 2 294 33 30 ARG HB3 H 1.807 0.020 2 295 33 30 ARG HD2 H 3.204 0.020 2 296 33 30 ARG HD3 H 3.391 0.020 2 297 33 30 ARG HE H 7.510 0.020 1 298 33 30 ARG HG2 H 1.656 0.020 2 299 33 30 ARG HG3 H 1.564 0.020 2 300 33 30 ARG CA C 60.184 0.300 1 301 33 30 ARG CB C 30.001 0.300 1 302 33 30 ARG CD C 43.136 0.300 1 303 33 30 ARG CG C 28.300 0.300 1 304 33 30 ARG N N 118.148 0.300 1 305 33 30 ARG NE N 83.533 0.300 1 306 34 31 LYS H H 7.205 0.020 1 307 34 31 LYS HA H 3.830 0.020 1 308 34 31 LYS HB2 H 1.815 0.020 2 309 34 31 LYS HB3 H 1.860 0.020 2 310 34 31 LYS HD2 H 1.543 0.020 2 311 34 31 LYS HD3 H 1.484 0.020 2 312 34 31 LYS HE2 H 2.670 0.020 2 313 34 31 LYS HE3 H 2.631 0.020 2 314 34 31 LYS HG2 H 1.329 0.020 2 315 34 31 LYS HG3 H 0.741 0.020 2 316 34 31 LYS CA C 59.437 0.300 1 317 34 31 LYS CB C 31.742 0.300 1 318 34 31 LYS CD C 29.444 0.300 1 319 34 31 LYS CE C 41.814 0.300 1 320 34 31 LYS CG C 24.359 0.300 1 321 34 31 LYS N N 118.263 0.300 1 322 35 32 TYR H H 7.691 0.020 1 323 35 32 TYR HA H 3.662 0.020 1 324 35 32 TYR HB2 H 2.345 0.020 2 325 35 32 TYR HB3 H 2.595 0.020 2 326 35 32 TYR HD1 H 7.294 0.020 3 327 35 32 TYR HD2 H 7.294 0.020 3 328 35 32 TYR HE1 H 6.788 0.020 3 329 35 32 TYR HE2 H 6.788 0.020 3 330 35 32 TYR CA C 63.499 0.300 1 331 35 32 TYR CB C 38.901 0.300 1 332 35 32 TYR CD1 C 132.867 0.300 3 333 35 32 TYR CE1 C 118.886 0.300 3 334 35 32 TYR N N 115.572 0.300 1 335 36 33 LEU H H 7.962 0.020 1 336 36 33 LEU HA H 3.266 0.020 1 337 36 33 LEU HB2 H 0.835 0.020 2 338 36 33 LEU HB3 H 0.072 0.020 2 339 36 33 LEU HD1 H 0.591 0.020 2 340 36 33 LEU HD2 H 0.503 0.020 2 341 36 33 LEU HG H 0.806 0.020 1 342 36 33 LEU CA C 58.345 0.300 1 343 36 33 LEU CB C 40.817 0.300 1 344 36 33 LEU CD1 C 26.154 0.300 2 345 36 33 LEU CD2 C 23.432 0.300 2 346 36 33 LEU CG C 27.710 0.300 1 347 36 33 LEU N N 120.831 0.300 1 348 37 34 GLN H H 8.286 0.020 1 349 37 34 GLN HA H 3.032 0.020 1 350 37 34 GLN HB2 H 1.989 0.020 2 351 37 34 GLN HB3 H 1.837 0.020 2 352 37 34 GLN HE21 H 7.497 0.020 2 353 37 34 GLN HE22 H 6.939 0.020 2 354 37 34 GLN HG2 H 2.405 0.020 2 355 37 34 GLN HG3 H 2.351 0.020 2 356 37 34 GLN CA C 58.894 0.300 1 357 37 34 GLN CB C 27.911 0.300 1 358 37 34 GLN CG C 33.953 0.300 1 359 37 34 GLN N N 119.127 0.300 1 360 37 34 GLN NE2 N 111.323 0.300 1 361 38 35 ARG H H 7.109 0.020 1 362 38 35 ARG HA H 4.242 0.020 1 363 38 35 ARG HB2 H 1.920 0.020 2 364 38 35 ARG HB3 H 1.612 0.020 2 365 38 35 ARG HD2 H 2.873 0.020 2 366 38 35 ARG HD3 H 2.753 0.020 2 367 38 35 ARG HE H 8.070 0.020 1 368 38 35 ARG HG2 H 1.670 0.020 2 369 38 35 ARG HG3 H 1.475 0.020 2 370 38 35 ARG CA C 56.903 0.300 1 371 38 35 ARG CB C 30.297 0.300 1 372 38 35 ARG CD C 44.077 0.300 1 373 38 35 ARG CG C 25.853 0.300 1 374 38 35 ARG N N 115.646 0.300 1 375 38 35 ARG NE N 83.637 0.300 1 376 39 36 ASN H H 6.978 0.020 1 377 39 36 ASN HA H 4.946 0.020 1 378 39 36 ASN HB2 H 3.197 0.020 2 379 39 36 ASN HB3 H 2.318 0.020 2 380 39 36 ASN HD21 H 8.396 0.020 2 381 39 36 ASN HD22 H 9.315 0.020 2 382 39 36 ASN CA C 53.655 0.300 1 383 39 36 ASN CB C 40.009 0.300 1 384 39 36 ASN N N 117.035 0.300 1 385 39 36 ASN ND2 N 120.359 0.300 1 386 40 37 HIS H H 7.838 0.020 1 387 40 37 HIS HA H 4.333 0.020 1 388 40 37 HIS HB2 H 3.509 0.020 2 389 40 37 HIS HB3 H 3.463 0.020 2 390 40 37 HIS HD2 H 7.286 0.020 1 391 40 37 HIS HE1 H 8.495 0.020 1 392 40 37 HIS CA C 57.353 0.300 1 393 40 37 HIS CB C 26.245 0.300 1 394 40 37 HIS CD2 C 119.980 0.300 1 395 40 37 HIS CE1 C 136.647 0.300 1 396 40 37 HIS N N 113.100 0.300 1 397 41 38 TRP H H 8.543 0.020 1 398 41 38 TRP HA H 3.173 0.020 1 399 41 38 TRP HB2 H 3.576 0.020 2 400 41 38 TRP HB3 H 3.304 0.020 2 401 41 38 TRP HD1 H 7.155 0.020 1 402 41 38 TRP HE1 H 10.155 0.020 1 403 41 38 TRP HE3 H 7.363 0.020 1 404 41 38 TRP HH2 H 6.975 0.020 1 405 41 38 TRP HZ2 H 7.427 0.020 1 406 41 38 TRP HZ3 H 7.160 0.020 1 407 41 38 TRP CA C 59.551 0.300 1 408 41 38 TRP CB C 24.475 0.300 1 409 41 38 TRP CD1 C 127.378 0.300 1 410 41 38 TRP CE3 C 119.735 0.300 1 411 41 38 TRP CH2 C 123.644 0.300 1 412 41 38 TRP CZ2 C 114.786 0.300 1 413 41 38 TRP CZ3 C 122.694 0.300 1 414 41 38 TRP N N 109.924 0.300 1 415 41 38 TRP NE1 N 128.745 0.300 1 416 42 39 ASN H H 7.502 0.020 1 417 42 39 ASN HA H 4.884 0.020 1 418 42 39 ASN HB2 H 3.115 0.020 2 419 42 39 ASN HB3 H 2.610 0.020 2 420 42 39 ASN HD21 H 6.674 0.020 2 421 42 39 ASN HD22 H 7.469 0.020 2 422 42 39 ASN CA C 52.335 0.300 1 423 42 39 ASN CB C 39.388 0.300 1 424 42 39 ASN N N 118.326 0.300 1 425 42 39 ASN ND2 N 113.577 0.300 1 426 43 40 ILE H H 8.870 0.020 1 427 43 40 ILE HA H 3.733 0.020 1 428 43 40 ILE HB H 1.875 0.020 1 429 43 40 ILE HD1 H 1.108 0.020 1 430 43 40 ILE HG12 H 1.759 0.020 1 431 43 40 ILE HG13 H 1.351 0.020 1 432 43 40 ILE HG2 H 0.988 0.020 1 433 43 40 ILE CA C 65.108 0.300 1 434 43 40 ILE CB C 38.404 0.300 1 435 43 40 ILE CD1 C 14.133 0.300 1 436 43 40 ILE CG1 C 30.012 0.300 1 437 43 40 ILE CG2 C 16.815 0.300 1 438 43 40 ILE N N 126.828 0.300 1 439 44 41 ASN H H 7.891 0.020 1 440 44 41 ASN HA H 4.483 0.020 1 441 44 41 ASN HB2 H 2.807 0.020 2 442 44 41 ASN HB3 H 2.807 0.020 2 443 44 41 ASN HD21 H 7.011 0.020 2 444 44 41 ASN HD22 H 7.534 0.020 2 445 44 41 ASN CA C 56.884 0.300 1 446 44 41 ASN CB C 37.950 0.300 1 447 44 41 ASN N N 118.348 0.300 1 448 44 41 ASN ND2 N 112.480 0.300 1 449 45 42 TYR H H 8.081 0.020 1 450 45 42 TYR HA H 4.568 0.020 1 451 45 42 TYR HB2 H 3.440 0.020 2 452 45 42 TYR HB3 H 3.180 0.020 2 453 45 42 TYR HD1 H 7.141 0.020 3 454 45 42 TYR HD2 H 7.141 0.020 3 455 45 42 TYR HE1 H 6.904 0.020 3 456 45 42 TYR HE2 H 6.904 0.020 3 457 45 42 TYR CA C 58.384 0.300 1 458 45 42 TYR CB C 36.619 0.300 1 459 45 42 TYR CD1 C 131.569 0.300 3 460 45 42 TYR CE1 C 118.436 0.300 3 461 45 42 TYR N N 119.502 0.300 1 462 46 43 ALA H H 8.694 0.020 1 463 46 43 ALA HA H 4.387 0.020 1 464 46 43 ALA HB H 1.338 0.020 1 465 46 43 ALA CA C 55.379 0.300 1 466 46 43 ALA CB C 19.286 0.300 1 467 46 43 ALA N N 122.417 0.300 1 468 47 44 LEU H H 8.787 0.020 1 469 47 44 LEU HA H 3.899 0.020 1 470 47 44 LEU HB2 H 2.014 0.020 2 471 47 44 LEU HB3 H 1.479 0.020 2 472 47 44 LEU HD1 H 0.305 0.020 2 473 47 44 LEU HD2 H 0.800 0.020 2 474 47 44 LEU HG H 1.817 0.020 1 475 47 44 LEU CA C 57.979 0.300 1 476 47 44 LEU CB C 41.959 0.300 1 477 47 44 LEU CD1 C 23.682 0.300 2 478 47 44 LEU CD2 C 26.289 0.300 2 479 47 44 LEU CG C 26.644 0.300 1 480 47 44 LEU N N 119.850 0.300 1 481 48 45 ASN H H 7.717 0.020 1 482 48 45 ASN HA H 4.490 0.020 1 483 48 45 ASN HB2 H 2.961 0.020 2 484 48 45 ASN HB3 H 2.930 0.020 2 485 48 45 ASN HD21 H 7.696 0.020 2 486 48 45 ASN HD22 H 6.904 0.020 2 487 48 45 ASN CA C 56.335 0.300 1 488 48 45 ASN CB C 38.137 0.300 1 489 48 45 ASN N N 116.717 0.300 1 490 48 45 ASN ND2 N 111.273 0.300 1 491 49 46 ASP H H 7.843 0.020 1 492 49 46 ASP HA H 4.480 0.020 1 493 49 46 ASP HB2 H 3.310 0.020 2 494 49 46 ASP HB3 H 3.071 0.020 2 495 49 46 ASP CA C 56.543 0.300 1 496 49 46 ASP CB C 41.908 0.300 1 497 49 46 ASP N N 119.485 0.300 1 498 50 47 TYR H H 8.351 0.020 1 499 50 47 TYR HA H 3.387 0.020 1 500 50 47 TYR HB2 H 2.745 0.020 2 501 50 47 TYR HB3 H 2.337 0.020 2 502 50 47 TYR HD1 H 5.810 0.020 3 503 50 47 TYR HD2 H 5.810 0.020 3 504 50 47 TYR HE1 H 6.429 0.020 3 505 50 47 TYR HE2 H 6.429 0.020 3 506 50 47 TYR CA C 61.848 0.300 1 507 50 47 TYR CB C 38.982 0.300 1 508 50 47 TYR CD1 C 132.938 0.300 3 509 50 47 TYR CE1 C 117.501 0.300 3 510 50 47 TYR N N 119.915 0.300 1 511 51 48 TYR H H 8.508 0.020 1 512 51 48 TYR HA H 4.272 0.020 1 513 51 48 TYR HB2 H 3.231 0.020 2 514 51 48 TYR HB3 H 2.885 0.020 2 515 51 48 TYR HD1 H 7.239 0.020 3 516 51 48 TYR HD2 H 7.239 0.020 3 517 51 48 TYR HE1 H 6.763 0.020 3 518 51 48 TYR HE2 H 6.763 0.020 3 519 51 48 TYR CA C 60.107 0.300 1 520 51 48 TYR CB C 37.490 0.300 1 521 51 48 TYR CD1 C 133.167 0.300 3 522 51 48 TYR CE1 C 117.755 0.300 3 523 51 48 TYR N N 115.513 0.300 1 524 52 49 ASP H H 7.886 0.020 1 525 52 49 ASP HA H 4.570 0.020 1 526 52 49 ASP HB2 H 2.956 0.020 2 527 52 49 ASP HB3 H 2.907 0.020 2 528 52 49 ASP CA C 55.917 0.300 1 529 52 49 ASP CB C 41.566 0.300 1 530 52 49 ASP N N 119.289 0.300 1 531 53 50 LYS H H 8.085 0.020 1 532 53 50 LYS HA H 4.329 0.020 1 533 53 50 LYS HB2 H 1.952 0.020 2 534 53 50 LYS HB3 H 1.871 0.020 2 535 53 50 LYS HD2 H 1.646 0.020 2 536 53 50 LYS HD3 H 1.646 0.020 2 537 53 50 LYS HE2 H 2.974 0.020 2 538 53 50 LYS HE3 H 2.974 0.020 2 539 53 50 LYS HG2 H 1.626 0.020 2 540 53 50 LYS HG3 H 1.499 0.020 2 541 53 50 LYS CA C 56.308 0.300 1 542 53 50 LYS CB C 33.478 0.300 1 543 53 50 LYS CD C 28.205 0.300 1 544 53 50 LYS CE C 42.398 0.300 1 545 53 50 LYS CG C 24.618 0.300 1 546 53 50 LYS N N 116.503 0.300 1 547 54 51 GLU H H 8.376 0.020 1 548 54 51 GLU HA H 4.243 0.020 1 549 54 51 GLU HB2 H 1.852 0.020 2 550 54 51 GLU HB3 H 1.549 0.020 2 551 54 51 GLU HG2 H 2.110 0.020 2 552 54 51 GLU HG3 H 2.033 0.020 2 553 54 51 GLU CA C 56.433 0.300 1 554 54 51 GLU CB C 29.288 0.300 1 555 54 51 GLU CG C 35.494 0.300 1 556 54 51 GLU N N 119.235 0.300 1 557 55 52 ILE H H 7.810 0.020 1 558 55 52 ILE HA H 4.133 0.020 1 559 55 52 ILE HB H 1.939 0.020 1 560 55 52 ILE HD1 H 0.832 0.020 1 561 55 52 ILE HG12 H 1.445 0.020 1 562 55 52 ILE HG13 H 1.176 0.020 1 563 55 52 ILE HG2 H 0.898 0.020 1 564 55 52 ILE CA C 61.350 0.300 1 565 55 52 ILE CB C 38.304 0.300 1 566 55 52 ILE CD1 C 12.605 0.300 1 567 55 52 ILE CG1 C 27.412 0.300 1 568 55 52 ILE CG2 C 17.589 0.300 1 569 55 52 ILE N N 120.152 0.300 1 570 56 53 GLY H H 8.364 0.020 1 571 56 53 GLY HA2 H 3.961 0.020 2 572 56 53 GLY HA3 H 3.961 0.020 2 573 56 53 GLY CA C 45.287 0.300 1 574 56 53 GLY N N 111.416 0.300 1 575 57 54 THR H H 7.894 0.020 1 576 57 54 THR HA H 4.288 0.020 1 577 57 54 THR HB H 4.119 0.020 1 578 57 54 THR HG2 H 1.099 0.020 1 579 57 54 THR CA C 61.731 0.300 1 580 57 54 THR CB C 69.817 0.300 1 581 57 54 THR CG2 C 21.487 0.300 1 582 57 54 THR N N 113.192 0.300 1 583 58 55 PHE H H 8.328 0.020 1 584 58 55 PHE HA H 4.719 0.020 1 585 58 55 PHE HB2 H 3.152 0.020 2 586 58 55 PHE HB3 H 3.018 0.020 2 587 58 55 PHE HD1 H 7.225 0.020 3 588 58 55 PHE HD2 H 7.225 0.020 3 589 58 55 PHE HE1 H 7.281 0.020 3 590 58 55 PHE HE2 H 7.281 0.020 3 591 58 55 PHE HZ H 7.193 0.020 1 592 58 55 PHE CA C 57.617 0.300 1 593 58 55 PHE CB C 39.647 0.300 1 594 58 55 PHE CD1 C 131.917 0.300 3 595 58 55 PHE CE1 C 131.657 0.300 3 596 58 55 PHE CZ C 127.173 0.300 1 597 58 55 PHE N N 122.537 0.300 1 598 59 56 THR H H 8.095 0.020 1 599 59 56 THR HA H 4.345 0.020 1 600 59 56 THR HB H 4.189 0.020 1 601 59 56 THR HG2 H 1.151 0.020 1 602 59 56 THR CA C 61.373 0.300 1 603 59 56 THR CB C 69.833 0.300 1 604 59 56 THR CG2 C 21.349 0.300 1 605 59 56 THR N N 115.801 0.300 1 606 60 57 ASP H H 8.249 0.020 1 607 60 57 ASP HA H 4.613 0.020 1 608 60 57 ASP HB2 H 2.708 0.020 2 609 60 57 ASP HB3 H 2.600 0.020 2 610 60 57 ASP CA C 54.220 0.300 1 611 60 57 ASP CB C 41.204 0.300 1 612 60 57 ASP N N 122.462 0.300 1 613 61 58 GLU H H 8.301 0.020 1 614 61 58 GLU HA H 4.320 0.020 1 615 61 58 GLU HB2 H 2.062 0.020 2 616 61 58 GLU HB3 H 1.916 0.020 2 617 61 58 GLU HG2 H 2.296 0.020 2 618 61 58 GLU HG3 H 2.235 0.020 2 619 61 58 GLU CA C 56.569 0.300 1 620 61 58 GLU CB C 30.342 0.300 1 621 61 58 GLU CG C 36.099 0.300 1 622 61 58 GLU N N 121.309 0.300 1 623 62 59 VAL H H 7.763 0.020 1 624 62 59 VAL HA H 4.030 0.020 1 625 62 59 VAL HB H 2.075 0.020 1 626 62 59 VAL HG1 H 0.891 0.020 2 627 62 59 VAL HG2 H 0.874 0.020 2 628 62 59 VAL CA C 63.527 0.300 1 629 62 59 VAL CB C 33.167 0.300 1 630 62 59 VAL CG1 C 21.603 0.300 2 631 62 59 VAL CG2 C 20.126 0.300 2 632 62 59 VAL N N 124.940 0.300 1 stop_ save_