data_11033 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the presumed chromodomain of the yeast histone acetyltransferase protein, Esa1 ; _BMRB_accession_number 11033 _BMRB_flat_file_name bmr11033.str _Entry_type original _Submission_date 2008-03-01 _Accession_date 2008-03-02 _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 Shimojo Hideaki . . 2 Sano Norihiko . . 3 Moriwaki Yoshihito . . 4 Okuda Masahiko . . 5 Horikoshi Masami . . 6 Nishimura Yoshifumi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 396 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2008-04-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11032 'the knotted tudor domain of the yeast histone acetyltransferase protein, Esa1' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel structural and functional mode of a knot essential for RNA binding activity of the Esa1 presumed chromodomain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18407291 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shimojo Hideaki . . 2 Sano Norihiko . . 3 Moriwaki Yoshihito . . 4 Okuda Masahiko . . 5 Horikoshi Masami . . 6 Nishimura Yoshifumi . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 378 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 987 _Page_last 1001 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the presumed chromodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Residues 17-89' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Residues 17-89' _Molecular_mass 11071.614 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MSVDDIIIKCQCWVQKNDEE RLAEILSINTRKAPPKFYVH YVNYNKRLDEWITTDRINLD KEVLYPKLKATDED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 MET 2 -3 GLY 3 -2 SER 4 -1 SER 5 0 HIS 6 1 HIS 7 2 HIS 8 3 HIS 9 4 HIS 10 5 HIS 11 6 SER 12 7 SER 13 8 GLY 14 9 LEU 15 10 VAL 16 11 PRO 17 12 ARG 18 13 GLY 19 14 SER 20 15 HIS 21 16 MET 22 17 SER 23 18 VAL 24 19 ASP 25 20 ASP 26 21 ILE 27 22 ILE 28 23 ILE 29 24 LYS 30 25 CYS 31 26 GLN 32 27 CYS 33 28 TRP 34 29 VAL 35 30 GLN 36 31 LYS 37 32 ASN 38 33 ASP 39 34 GLU 40 35 GLU 41 36 ARG 42 37 LEU 43 38 ALA 44 39 GLU 45 40 ILE 46 41 LEU 47 42 SER 48 43 ILE 49 44 ASN 50 45 THR 51 46 ARG 52 47 LYS 53 48 ALA 54 49 PRO 55 50 PRO 56 51 LYS 57 52 PHE 58 53 TYR 59 54 VAL 60 55 HIS 61 56 TYR 62 57 VAL 63 58 ASN 64 59 TYR 65 60 ASN 66 61 LYS 67 62 ARG 68 63 LEU 69 64 ASP 70 65 GLU 71 66 TRP 72 67 ILE 73 68 THR 74 69 THR 75 70 ASP 76 71 ARG 77 72 ILE 78 73 ASN 79 74 LEU 80 75 ASP 81 76 LYS 82 77 GLU 83 78 VAL 84 79 LEU 85 80 TYR 86 81 PRO 87 82 LYS 88 83 LEU 89 84 LYS 90 85 ALA 91 86 THR 92 87 ASP 93 88 GLU 94 89 ASP 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 11032 "Residues 1-89" 77.66 92 100.00 100.00 2.80e-45 PDB 2RNZ "Solution Structure Of The Presumed Chromodomain Of The Yeast Histone Acetyltransferase, Esa1" 100.00 94 100.00 100.00 7.64e-63 PDB 2RO0 "Solution Structure Of The Knotted Tudor Domain Of The Yeast Histone Acetyltransferase, Esa1" 77.66 92 100.00 100.00 2.80e-45 DBJ GAA26555 "K7_Esa1p [Saccharomyces cerevisiae Kyokai no. 7]" 77.66 445 100.00 100.00 3.35e-42 EMBL CAA99465 "unnamed protein product [Saccharomyces cerevisiae]" 77.66 445 100.00 100.00 2.96e-42 EMBL CAY86525 "Esa1p [Saccharomyces cerevisiae EC1118]" 77.66 445 100.00 100.00 2.96e-42 GB AHY77525 "Esa1p [Saccharomyces cerevisiae YJM993]" 77.66 445 100.00 100.00 2.96e-42 GB AJP41755 "Esa1p [Saccharomyces cerevisiae YJM1078]" 77.66 445 100.00 100.00 2.96e-42 GB AJT71177 "Esa1p [Saccharomyces cerevisiae YJM189]" 77.66 445 100.00 100.00 2.96e-42 GB AJT71665 "Esa1p [Saccharomyces cerevisiae YJM193]" 77.66 445 100.00 100.00 2.90e-42 GB AJT72155 "Esa1p [Saccharomyces cerevisiae YJM195]" 77.66 445 100.00 100.00 2.96e-42 REF NP_014887 "NuA4 histone acetyltransferase complex catalytic subunit ESA1 [Saccharomyces cerevisiae S288c]" 77.66 445 100.00 100.00 2.96e-42 SP Q08649 "RecName: Full=Histone acetyltransferase ESA1" 77.66 445 100.00 100.00 2.96e-42 TPG DAA11012 "TPA: NuA4 histone acetyltransferase complex catalytic subunit ESA1 [Saccharomyces cerevisiae S288c]" 77.66 445 100.00 100.00 2.96e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $entity 'recombinant technology' . Escherichia coli . pET 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 $entity 0.1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 200 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 200 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Olivia _Saveframe_category software _Name Olivia _Version . loop_ _Vendor _Address _Electronic_address 'Yokochi, M., Sekiguchi, S. and Inagaki, F.' . . stop_ loop_ _Task 'chemical shift assignment' 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 DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Residues 17-89' _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 MET C C 178.364 0.450 1 2 -3 2 GLY N N 110.824 0.450 1 3 -3 2 GLY H H 8.620 0.040 1 4 -3 2 GLY CA C 45.030 0.450 1 5 -3 2 GLY HA2 H 4.031 0.040 2 6 -3 2 GLY HA3 H 3.972 0.040 2 7 -3 2 GLY C C 174.599 0.450 1 8 -2 3 SER N N 115.861 0.450 1 9 -2 3 SER H H 8.346 0.040 1 10 -2 3 SER CA C 58.498 0.450 1 11 -2 3 SER HA H 4.439 0.040 1 12 -2 3 SER CB C 63.709 0.450 1 13 -2 3 SER HB2 H 3.856 0.040 2 14 -2 3 SER HB3 H 3.856 0.040 2 15 -1 4 SER N N 118.166 0.450 1 16 -1 4 SER H H 8.556 0.040 1 17 -1 4 SER CA C 58.166 0.450 1 18 -1 4 SER HA H 4.416 0.040 1 19 -1 4 SER CB C 63.823 0.450 1 20 -1 4 SER HB2 H 3.758 0.040 2 21 -1 4 SER HB3 H 3.758 0.040 2 22 -1 4 SER C C 174.255 0.450 1 23 0 5 HIS N N 120.378 0.450 1 24 0 5 HIS H H 8.522 0.040 1 25 0 5 HIS CA C 55.564 0.450 1 26 0 5 HIS HA H 4.696 0.040 1 27 0 5 HIS CB C 28.858 0.450 1 28 0 5 HIS HB2 H 3.224 0.040 2 29 0 5 HIS HB3 H 2.887 0.040 2 30 0 5 HIS C C 174.225 0.450 1 31 1 6 HIS N N 120.171 0.450 1 32 1 6 HIS H H 8.642 0.040 1 33 1 6 HIS CA C 55.448 0.450 1 34 1 6 HIS HA H 4.534 0.040 1 35 1 6 HIS CB C 28.944 0.450 1 36 1 6 HIS HB2 H 3.115 0.040 2 37 1 6 HIS HB3 H 3.057 0.040 2 38 1 6 HIS C C 174.226 0.450 1 39 2 7 HIS N N 120.672 0.450 1 40 2 7 HIS H H 8.816 0.040 1 41 2 7 HIS CA C 55.465 0.450 1 42 2 7 HIS HA H 4.581 0.040 1 43 2 7 HIS CB C 29.465 0.450 1 44 2 7 HIS HB2 H 3.213 0.040 2 45 2 7 HIS HB3 H 3.136 0.040 2 46 2 7 HIS C C 174.384 0.450 1 47 3 8 HIS N N 120.934 0.450 1 48 3 8 HIS H H 8.890 0.040 1 49 3 8 HIS CA C 55.960 0.450 1 50 3 8 HIS HA H 4.498 0.040 1 51 3 8 HIS C C 174.511 0.450 1 52 4 9 HIS N N 121.246 0.450 1 53 4 9 HIS H H 8.884 0.040 1 54 4 9 HIS CA C 55.997 0.450 1 55 4 9 HIS C C 174.588 0.450 1 56 5 10 HIS CA C 55.613 0.450 1 57 5 10 HIS HA H 4.606 0.040 1 58 5 10 HIS CB C 29.245 0.450 1 59 5 10 HIS HB2 H 3.375 0.040 2 60 5 10 HIS HB3 H 3.085 0.040 2 61 5 10 HIS C C 174.603 0.450 1 62 6 11 SER N N 118.179 0.450 1 63 6 11 SER H H 8.669 0.040 1 64 6 11 SER CA C 58.146 0.450 1 65 6 11 SER HA H 4.452 0.040 1 66 6 11 SER CB C 63.634 0.450 1 67 6 11 SER HB2 H 3.807 0.040 2 68 6 11 SER HB3 H 3.807 0.040 2 69 6 11 SER C C 174.601 0.450 1 70 7 12 SER N N 118.426 0.450 1 71 7 12 SER H H 8.579 0.040 1 72 7 12 SER CA C 58.693 0.450 1 73 7 12 SER HA H 4.414 0.040 1 74 7 12 SER CB C 63.853 0.450 1 75 7 12 SER HB2 H 3.854 0.040 2 76 7 12 SER HB3 H 3.854 0.040 2 77 7 12 SER C C 174.984 0.450 1 78 8 13 GLY N N 110.653 0.450 1 79 8 13 GLY H H 8.447 0.040 1 80 8 13 GLY CA C 45.152 0.450 1 81 8 13 GLY HA2 H 3.930 0.040 2 82 8 13 GLY HA3 H 3.930 0.040 2 83 8 13 GLY C C 173.657 0.450 1 84 9 14 LEU N N 121.635 0.450 1 85 9 14 LEU H H 8.052 0.040 1 86 9 14 LEU CA C 54.812 0.450 1 87 9 14 LEU HA H 4.470 0.040 1 88 9 14 LEU CB C 43.054 0.450 1 89 9 14 LEU HB2 H 1.541 0.040 2 90 9 14 LEU HB3 H 1.445 0.040 2 91 9 14 LEU CG C 27.070 0.450 1 92 9 14 LEU HG H 1.484 0.040 1 93 9 14 LEU HD1 H 0.810 0.040 2 94 9 14 LEU HD2 H 0.749 0.040 2 95 9 14 LEU CD1 C 24.741 0.450 1 96 9 14 LEU CD2 C 23.322 0.450 1 97 9 14 LEU C C 177.040 0.450 1 98 10 15 VAL N N 122.033 0.450 1 99 10 15 VAL H H 8.395 0.040 1 100 10 15 VAL CA C 59.144 0.450 1 101 10 15 VAL HA H 4.476 0.040 1 102 10 15 VAL CB C 33.019 0.450 1 103 10 15 VAL HB H 2.039 0.040 1 104 10 15 VAL HG1 H 0.908 0.040 2 105 10 15 VAL HG2 H 0.876 0.040 2 106 10 15 VAL CG1 C 20.983 0.450 1 107 10 15 VAL CG2 C 20.033 0.450 1 108 10 15 VAL C C 174.224 0.450 1 109 11 16 PRO CD C 50.188 0.450 1 110 11 16 PRO CA C 62.921 0.450 1 111 11 16 PRO HA H 4.522 0.040 1 112 11 16 PRO CB C 32.052 0.450 1 113 11 16 PRO HB2 H 2.231 0.040 2 114 11 16 PRO HB3 H 1.890 0.040 2 115 11 16 PRO CG C 27.615 0.450 1 116 11 16 PRO HD2 H 3.532 0.040 2 117 11 16 PRO HD3 H 3.532 0.040 2 118 11 16 PRO C C 176.854 0.450 1 119 12 17 ARG N N 122.104 0.450 1 120 12 17 ARG H H 8.647 0.040 1 121 12 17 ARG CA C 56.159 0.450 1 122 12 17 ARG HA H 4.328 0.040 1 123 12 17 ARG CB C 31.010 0.450 1 124 12 17 ARG HB2 H 1.833 0.040 2 125 12 17 ARG HB3 H 1.712 0.040 2 126 12 17 ARG CG C 26.919 0.450 1 127 12 17 ARG HG2 H 1.593 0.040 2 128 12 17 ARG HG3 H 1.593 0.040 2 129 12 17 ARG CD C 43.060 0.450 1 130 12 17 ARG HD2 H 3.045 0.040 2 131 12 17 ARG HD3 H 3.005 0.040 2 132 12 17 ARG NE N 84.665 0.450 1 133 12 17 ARG HE H 7.134 0.040 1 134 12 17 ARG C C 176.857 0.450 1 135 13 18 GLY N N 110.266 0.450 1 136 13 18 GLY H H 8.458 0.040 1 137 13 18 GLY CA C 45.118 0.450 1 138 13 18 GLY HA2 H 3.973 0.040 2 139 13 18 GLY HA3 H 3.973 0.040 2 140 13 18 GLY C C 173.825 0.450 1 141 14 19 SER N N 115.043 0.450 1 142 14 19 SER H H 8.192 0.040 1 143 14 19 SER CA C 58.277 0.450 1 144 14 19 SER HA H 4.394 0.040 1 145 14 19 SER CB C 63.998 0.450 1 146 14 19 SER HB2 H 3.746 0.040 2 147 14 19 SER HB3 H 3.746 0.040 2 148 14 19 SER C C 173.845 0.450 1 149 15 20 HIS N N 119.531 0.450 1 150 15 20 HIS H H 8.503 0.040 1 151 15 20 HIS CA C 55.400 0.450 1 152 15 20 HIS HA H 4.606 0.040 1 153 15 20 HIS CB C 29.340 0.450 1 154 15 20 HIS HB2 H 3.109 0.040 2 155 15 20 HIS HB3 H 3.011 0.040 2 156 15 20 HIS C C 174.145 0.450 1 157 16 21 MET N N 122.315 0.450 1 158 16 21 MET H H 8.526 0.040 1 159 16 21 MET CA C 55.058 0.450 1 160 16 21 MET HA H 4.595 0.040 1 161 16 21 MET CB C 33.437 0.450 1 162 16 21 MET HB2 H 2.084 0.040 2 163 16 21 MET HB3 H 2.084 0.040 2 164 16 21 MET CG C 32.198 0.450 1 165 16 21 MET HG2 H 2.556 0.040 2 166 16 21 MET HG3 H 2.556 0.040 2 167 16 21 MET C C 174.941 0.450 1 168 17 22 SER N N 116.912 0.450 1 169 17 22 SER H H 8.940 0.040 1 170 17 22 SER CA C 56.382 0.450 1 171 17 22 SER HA H 4.835 0.040 1 172 17 22 SER CB C 65.786 0.450 1 173 17 22 SER HB2 H 4.031 0.040 2 174 17 22 SER HB3 H 3.807 0.040 2 175 17 22 SER C C 176.104 0.450 1 176 18 23 VAL N N 122.089 0.450 1 177 18 23 VAL H H 8.915 0.040 1 178 18 23 VAL CA C 65.323 0.450 1 179 18 23 VAL HA H 3.849 0.040 1 180 18 23 VAL CB C 31.595 0.450 1 181 18 23 VAL HB H 2.229 0.040 1 182 18 23 VAL HG1 H 1.162 0.040 2 183 18 23 VAL HG2 H 1.096 0.040 2 184 18 23 VAL CG1 C 21.672 0.450 1 185 18 23 VAL CG2 C 21.097 0.450 1 186 18 23 VAL C C 177.420 0.450 1 187 19 24 ASP N N 119.257 0.450 1 188 19 24 ASP H H 8.024 0.040 1 189 19 24 ASP CA C 56.060 0.450 1 190 19 24 ASP HA H 4.470 0.040 1 191 19 24 ASP CB C 40.481 0.450 1 192 19 24 ASP HB2 H 2.724 0.040 2 193 19 24 ASP HB3 H 2.438 0.040 2 194 19 24 ASP C C 176.284 0.450 1 195 20 25 ASP N N 116.233 0.450 1 196 20 25 ASP H H 7.806 0.040 1 197 20 25 ASP CA C 54.879 0.450 1 198 20 25 ASP HA H 4.676 0.040 1 199 20 25 ASP CB C 42.195 0.450 1 200 20 25 ASP HB2 H 2.909 0.040 2 201 20 25 ASP HB3 H 2.909 0.040 2 202 20 25 ASP C C 176.776 0.450 1 203 21 26 ILE N N 122.755 0.450 1 204 21 26 ILE H H 7.468 0.040 1 205 21 26 ILE CA C 62.299 0.450 1 206 21 26 ILE HA H 3.824 0.040 1 207 21 26 ILE CB C 36.120 0.450 1 208 21 26 ILE HB H 2.095 0.040 1 209 21 26 ILE HG2 H 0.519 0.040 1 210 21 26 ILE CG2 C 18.426 0.450 1 211 21 26 ILE CG1 C 27.723 0.450 1 212 21 26 ILE HG12 H 1.513 0.040 2 213 21 26 ILE HG13 H 1.091 0.040 2 214 21 26 ILE HD1 H 0.613 0.040 1 215 21 26 ILE CD1 C 11.944 0.450 1 216 21 26 ILE C C 174.597 0.450 1 217 22 27 ILE N N 120.336 0.450 1 218 22 27 ILE H H 7.044 0.040 1 219 22 27 ILE CA C 59.059 0.450 1 220 22 27 ILE HA H 4.757 0.040 1 221 22 27 ILE CB C 42.458 0.450 1 222 22 27 ILE HB H 2.049 0.040 1 223 22 27 ILE HG2 H 0.943 0.040 1 224 22 27 ILE CG2 C 17.385 0.450 1 225 22 27 ILE CG1 C 26.132 0.450 1 226 22 27 ILE HG12 H 1.448 0.040 2 227 22 27 ILE HG13 H 0.973 0.040 2 228 22 27 ILE HD1 H 0.899 0.040 1 229 22 27 ILE CD1 C 13.924 0.450 1 230 22 27 ILE C C 175.545 0.450 1 231 23 28 ILE N N 120.094 0.450 1 232 23 28 ILE H H 8.166 0.040 1 233 23 28 ILE CA C 63.749 0.450 1 234 23 28 ILE HA H 3.452 0.040 1 235 23 28 ILE CB C 37.719 0.450 1 236 23 28 ILE HB H 1.732 0.040 1 237 23 28 ILE HG2 H 0.976 0.040 1 238 23 28 ILE CG2 C 17.798 0.450 1 239 23 28 ILE CG1 C 28.367 0.450 1 240 23 28 ILE HG12 H 1.596 0.040 2 241 23 28 ILE HG13 H 1.022 0.040 2 242 23 28 ILE HD1 H 0.948 0.040 1 243 23 28 ILE CD1 C 13.215 0.450 1 244 23 28 ILE C C 176.099 0.450 1 245 24 29 LYS N N 116.074 0.450 1 246 24 29 LYS H H 8.978 0.040 1 247 24 29 LYS CA C 59.100 0.450 1 248 24 29 LYS HA H 3.689 0.040 1 249 24 29 LYS CB C 29.763 0.450 1 250 24 29 LYS HB2 H 2.436 0.040 2 251 24 29 LYS HB3 H 2.008 0.040 2 252 24 29 LYS CG C 26.050 0.450 1 253 24 29 LYS HG2 H 1.495 0.040 2 254 24 29 LYS HG3 H 1.495 0.040 2 255 24 29 LYS CD C 28.656 0.450 1 256 24 29 LYS HD2 H 1.653 0.040 2 257 24 29 LYS HD3 H 1.606 0.040 2 258 24 29 LYS CE C 41.667 0.450 1 259 24 29 LYS HE2 H 2.926 0.040 2 260 24 29 LYS HE3 H 2.926 0.040 2 261 24 29 LYS C C 177.259 0.450 1 262 25 30 CYS N N 115.747 0.450 1 263 25 30 CYS H H 7.815 0.040 1 264 25 30 CYS CA C 60.466 0.450 1 265 25 30 CYS HA H 4.831 0.040 1 266 25 30 CYS CB C 28.292 0.450 1 267 25 30 CYS HB2 H 2.721 0.040 2 268 25 30 CYS HB3 H 2.564 0.040 2 269 25 30 CYS C C 173.271 0.450 1 270 26 31 GLN N N 117.650 0.450 1 271 26 31 GLN H H 8.513 0.040 1 272 26 31 GLN CA C 53.611 0.450 1 273 26 31 GLN HA H 5.631 0.040 1 274 26 31 GLN CB C 30.760 0.450 1 275 26 31 GLN HB2 H 1.704 0.040 2 276 26 31 GLN HB3 H 1.629 0.040 2 277 26 31 GLN CG C 33.434 0.450 1 278 26 31 GLN HG2 H 2.216 0.040 2 279 26 31 GLN HG3 H 1.779 0.040 2 280 26 31 GLN NE2 N 107.687 0.450 1 281 26 31 GLN HE21 H 7.315 0.040 2 282 26 31 GLN HE22 H 6.322 0.040 2 283 26 31 GLN C C 174.975 0.450 1 284 27 32 CYS N N 117.873 0.450 1 285 27 32 CYS H H 9.061 0.040 1 286 27 32 CYS CA C 54.862 0.450 1 287 27 32 CYS HA H 4.887 0.040 1 288 27 32 CYS CB C 31.253 0.450 1 289 27 32 CYS HB2 H 2.792 0.040 2 290 27 32 CYS HB3 H 2.792 0.040 2 291 27 32 CYS C C 171.243 0.450 1 292 28 33 TRP N N 124.043 0.450 1 293 28 33 TRP H H 9.634 0.040 1 294 28 33 TRP CA C 57.778 0.450 1 295 28 33 TRP HA H 4.586 0.040 1 296 28 33 TRP CB C 29.222 0.450 1 297 28 33 TRP HB2 H 3.110 0.040 2 298 28 33 TRP HB3 H 2.989 0.040 2 299 28 33 TRP CE3 C 118.785 0.450 1 300 28 33 TRP NE1 N 130.106 0.450 1 301 28 33 TRP HE3 H 7.071 0.040 1 302 28 33 TRP CZ3 C 122.068 0.450 1 303 28 33 TRP CZ2 C 114.870 0.450 1 304 28 33 TRP HE1 H 10.367 0.040 1 305 28 33 TRP HZ3 H 7.091 0.040 1 306 28 33 TRP CH2 C 124.338 0.450 1 307 28 33 TRP HZ2 H 7.460 0.040 1 308 28 33 TRP HH2 H 7.210 0.040 1 309 28 33 TRP C C 175.157 0.450 1 310 29 34 VAL N N 122.749 0.450 1 311 29 34 VAL H H 9.097 0.040 1 312 29 34 VAL CA C 59.678 0.450 1 313 29 34 VAL HA H 4.886 0.040 1 314 29 34 VAL CB C 36.024 0.450 1 315 29 34 VAL HB H 1.935 0.040 1 316 29 34 VAL HG1 H 0.937 0.040 2 317 29 34 VAL HG2 H 0.701 0.040 2 318 29 34 VAL CG1 C 22.614 0.450 1 319 29 34 VAL CG2 C 23.190 0.450 1 320 29 34 VAL C C 175.723 0.450 1 321 30 35 GLN N N 125.952 0.450 1 322 30 35 GLN H H 9.037 0.040 1 323 30 35 GLN CA C 56.088 0.450 1 324 30 35 GLN HA H 4.537 0.040 1 325 30 35 GLN CB C 29.156 0.450 1 326 30 35 GLN HB2 H 2.107 0.040 2 327 30 35 GLN HB3 H 2.042 0.040 2 328 30 35 GLN CG C 33.402 0.450 1 329 30 35 GLN HG2 H 2.362 0.040 2 330 30 35 GLN HG3 H 2.362 0.040 2 331 30 35 GLN NE2 N 110.979 0.450 1 332 30 35 GLN HE21 H 7.476 0.040 2 333 30 35 GLN HE22 H 6.674 0.040 2 334 30 35 GLN C C 175.155 0.450 1 335 31 36 LYS N N 128.905 0.450 1 336 31 36 LYS H H 8.877 0.040 1 337 31 36 LYS CA C 54.568 0.450 1 338 31 36 LYS HA H 4.376 0.040 1 339 31 36 LYS CB C 33.582 0.450 1 340 31 36 LYS HB2 H 1.349 0.040 2 341 31 36 LYS HB3 H 1.349 0.040 2 342 31 36 LYS CG C 24.169 0.450 1 343 31 36 LYS HG2 H 0.864 0.040 2 344 31 36 LYS HG3 H 0.536 0.040 2 345 31 36 LYS CD C 28.201 0.450 1 346 31 36 LYS HD2 H 1.425 0.040 2 347 31 36 LYS HD3 H 1.343 0.040 2 348 31 36 LYS CE C 41.651 0.450 1 349 31 36 LYS HE2 H 2.591 0.040 2 350 31 36 LYS HE3 H 2.517 0.040 2 351 31 36 LYS C C 174.257 0.450 1 352 32 37 ASN N N 125.555 0.450 1 353 32 37 ASN H H 9.467 0.040 1 354 32 37 ASN CA C 55.127 0.450 1 355 32 37 ASN HA H 4.176 0.040 1 356 32 37 ASN CB C 36.512 0.450 1 357 32 37 ASN HB2 H 2.911 0.040 2 358 32 37 ASN HB3 H 2.911 0.040 2 359 32 37 ASN ND2 N 112.766 0.450 1 360 32 37 ASN HD21 H 7.538 0.040 2 361 32 37 ASN HD22 H 6.970 0.040 2 362 32 37 ASN C C 174.350 0.450 1 363 33 38 ASP N N 117.875 0.450 1 364 33 38 ASP H H 8.613 0.040 1 365 33 38 ASP CA C 54.915 0.450 1 366 33 38 ASP HA H 4.508 0.040 1 367 33 38 ASP CB C 39.969 0.450 1 368 33 38 ASP HB2 H 2.782 0.040 2 369 33 38 ASP HB3 H 2.782 0.040 2 370 33 38 ASP C C 174.602 0.450 1 371 34 39 GLU N N 118.612 0.450 1 372 34 39 GLU H H 7.866 0.040 1 373 34 39 GLU CA C 54.452 0.450 1 374 34 39 GLU HA H 4.704 0.040 1 375 34 39 GLU CB C 33.049 0.450 1 376 34 39 GLU HB2 H 2.034 0.040 2 377 34 39 GLU HB3 H 1.978 0.040 2 378 34 39 GLU CG C 35.476 0.450 1 379 34 39 GLU HG2 H 2.296 0.040 2 380 34 39 GLU HG3 H 2.129 0.040 2 381 34 39 GLU C C 174.595 0.450 1 382 35 40 GLU N N 119.963 0.450 1 383 35 40 GLU H H 8.422 0.040 1 384 35 40 GLU CA C 55.312 0.450 1 385 35 40 GLU HA H 5.193 0.040 1 386 35 40 GLU CB C 32.460 0.450 1 387 35 40 GLU HB2 H 2.038 0.040 2 388 35 40 GLU HB3 H 1.913 0.040 2 389 35 40 GLU CG C 37.000 0.450 1 390 35 40 GLU HG2 H 2.268 0.040 2 391 35 40 GLU HG3 H 2.097 0.040 2 392 35 40 GLU C C 176.107 0.450 1 393 36 41 ARG N N 122.368 0.450 1 394 36 41 ARG H H 9.466 0.040 1 395 36 41 ARG CA C 54.190 0.450 1 396 36 41 ARG HA H 4.913 0.040 1 397 36 41 ARG CB C 35.285 0.450 1 398 36 41 ARG HB2 H 1.815 0.040 2 399 36 41 ARG HB3 H 1.490 0.040 2 400 36 41 ARG CG C 26.664 0.450 1 401 36 41 ARG HG2 H 1.615 0.040 2 402 36 41 ARG HG3 H 1.347 0.040 2 403 36 41 ARG CD C 42.987 0.450 1 404 36 41 ARG HD2 H 2.228 0.040 2 405 36 41 ARG HD3 H 1.821 0.040 2 406 36 41 ARG NE N 84.949 0.450 1 407 36 41 ARG HE H 7.276 0.040 1 408 36 41 ARG C C 174.208 0.450 1 409 37 42 LEU N N 125.949 0.450 1 410 37 42 LEU H H 7.983 0.040 1 411 37 42 LEU CA C 54.818 0.450 1 412 37 42 LEU HA H 3.464 0.040 1 413 37 42 LEU CB C 41.633 0.450 1 414 37 42 LEU HB2 H 1.162 0.040 2 415 37 42 LEU HB3 H 0.045 0.040 2 416 37 42 LEU CG C 25.818 0.450 1 417 37 42 LEU HG H 0.703 0.040 1 418 37 42 LEU HD1 H 0.433 0.040 2 419 37 42 LEU HD2 H -0.185 0.040 2 420 37 42 LEU CD1 C 25.251 0.450 1 421 37 42 LEU CD2 C 21.311 0.450 1 422 37 42 LEU C C 175.919 0.450 1 423 38 43 ALA N N 131.709 0.450 1 424 38 43 ALA H H 9.468 0.040 1 425 38 43 ALA CA C 50.017 0.450 1 426 38 43 ALA HA H 5.019 0.040 1 427 38 43 ALA HB H 0.815 0.040 1 428 38 43 ALA CB C 22.437 0.450 1 429 38 43 ALA C C 174.409 0.450 1 430 39 44 GLU N N 120.351 0.450 1 431 39 44 GLU H H 9.176 0.040 1 432 39 44 GLU CA C 53.828 0.450 1 433 39 44 GLU HA H 4.915 0.040 1 434 39 44 GLU CB C 33.301 0.450 1 435 39 44 GLU HB2 H 1.667 0.040 2 436 39 44 GLU HB3 H 1.871 0.040 2 437 39 44 GLU CG C 36.931 0.450 1 438 39 44 GLU HG2 H 1.896 0.040 2 439 39 44 GLU HG3 H 1.846 0.040 2 440 39 44 GLU C C 175.724 0.450 1 441 40 45 ILE N N 124.017 0.450 1 442 40 45 ILE H H 8.386 0.040 1 443 40 45 ILE CA C 59.714 0.450 1 444 40 45 ILE HA H 3.855 0.040 1 445 40 45 ILE CB C 35.329 0.450 1 446 40 45 ILE HB H 2.179 0.040 1 447 40 45 ILE HG2 H 0.713 0.040 1 448 40 45 ILE CG2 C 18.586 0.450 1 449 40 45 ILE CG1 C 26.669 0.450 1 450 40 45 ILE HG12 H 1.346 0.040 2 451 40 45 ILE HG13 H 0.959 0.040 2 452 40 45 ILE HD1 H 0.261 0.040 1 453 40 45 ILE CD1 C 9.465 0.450 1 454 40 45 ILE C C 175.908 0.450 1 455 41 46 LEU N N 129.284 0.450 1 456 41 46 LEU H H 9.445 0.040 1 457 41 46 LEU CA C 55.660 0.450 1 458 41 46 LEU HA H 4.515 0.040 1 459 41 46 LEU CB C 43.561 0.450 1 460 41 46 LEU HB2 H 1.641 0.040 2 461 41 46 LEU HB3 H 1.486 0.040 2 462 41 46 LEU CG C 26.860 0.450 1 463 41 46 LEU HG H 1.510 0.040 1 464 41 46 LEU HD1 H 0.615 0.040 2 465 41 46 LEU HD2 H 0.672 0.040 2 466 41 46 LEU CD1 C 25.646 0.450 1 467 41 46 LEU CD2 C 21.991 0.450 1 468 41 46 LEU C C 177.641 0.450 1 469 42 47 SER N N 110.492 0.450 1 470 42 47 SER H H 7.659 0.040 1 471 42 47 SER CA C 57.757 0.450 1 472 42 47 SER HA H 4.508 0.040 1 473 42 47 SER CB C 64.871 0.450 1 474 42 47 SER HB2 H 3.656 0.040 2 475 42 47 SER HB3 H 3.573 0.040 2 476 42 47 SER C C 172.140 0.450 1 477 43 48 ILE N N 123.439 0.450 1 478 43 48 ILE H H 8.585 0.040 1 479 43 48 ILE CA C 61.360 0.450 1 480 43 48 ILE HA H 4.645 0.040 1 481 43 48 ILE CB C 41.569 0.450 1 482 43 48 ILE HB H 1.639 0.040 1 483 43 48 ILE HG2 H 0.652 0.040 1 484 43 48 ILE CG2 C 17.159 0.450 1 485 43 48 ILE CG1 C 27.260 0.450 1 486 43 48 ILE HG12 H 1.351 0.040 2 487 43 48 ILE HG13 H 0.942 0.040 2 488 43 48 ILE HD1 H 0.863 0.040 1 489 43 48 ILE CD1 C 13.956 0.450 1 490 43 48 ILE C C 174.984 0.450 1 491 44 49 ASN N N 125.458 0.450 1 492 44 49 ASN H H 9.157 0.040 1 493 44 49 ASN CA C 51.609 0.450 1 494 44 49 ASN HA H 5.124 0.040 1 495 44 49 ASN CB C 39.136 0.450 1 496 44 49 ASN HB2 H 2.681 0.040 2 497 44 49 ASN HB3 H 2.524 0.040 2 498 44 49 ASN ND2 N 109.781 0.450 1 499 44 49 ASN HD21 H 6.967 0.040 2 500 44 49 ASN HD22 H 6.612 0.040 2 501 44 49 ASN C C 175.920 0.450 1 502 45 50 THR N N 115.240 0.450 1 503 45 50 THR H H 8.731 0.040 1 504 45 50 THR CA C 60.770 0.450 1 505 45 50 THR HA H 4.374 0.040 1 506 45 50 THR CB C 68.265 0.450 1 507 45 50 THR HB H 4.574 0.040 1 508 45 50 THR HG2 H 1.124 0.040 1 509 45 50 THR CG2 C 21.630 0.450 1 510 45 50 THR C C 175.165 0.450 1 511 46 51 ARG N N 122.196 0.450 1 512 46 51 ARG H H 8.263 0.040 1 513 46 51 ARG CA C 58.224 0.450 1 514 46 51 ARG HA H 4.023 0.040 1 515 46 51 ARG CB C 29.613 0.450 1 516 46 51 ARG HB2 H 1.862 0.040 2 517 46 51 ARG HB3 H 1.823 0.040 2 518 46 51 ARG CG C 27.467 0.450 1 519 46 51 ARG HG2 H 1.695 0.040 2 520 46 51 ARG HG3 H 1.591 0.040 2 521 46 51 ARG CD C 42.893 0.450 1 522 46 51 ARG HD2 H 3.151 0.040 2 523 46 51 ARG HD3 H 3.151 0.040 2 524 46 51 ARG NE N 84.651 0.450 1 525 46 51 ARG HE H 7.246 0.040 1 526 46 51 ARG C C 176.761 0.450 1 527 47 52 LYS N N 116.607 0.450 1 528 47 52 LYS H H 7.204 0.040 1 529 47 52 LYS CA C 53.810 0.450 1 530 47 52 LYS HA H 4.307 0.040 1 531 47 52 LYS CB C 34.671 0.450 1 532 47 52 LYS HB2 H 1.668 0.040 2 533 47 52 LYS HB3 H 1.458 0.040 2 534 47 52 LYS CG C 24.600 0.450 1 535 47 52 LYS HG2 H 1.205 0.040 2 536 47 52 LYS HG3 H 1.205 0.040 2 537 47 52 LYS CD C 28.501 0.450 1 538 47 52 LYS HD2 H 1.565 0.040 2 539 47 52 LYS HD3 H 1.502 0.040 2 540 47 52 LYS CE C 41.669 0.450 1 541 47 52 LYS HE2 H 2.832 0.040 2 542 47 52 LYS HE3 H 2.832 0.040 2 543 47 52 LYS C C 173.661 0.450 1 544 48 53 ALA N N 123.563 0.450 1 545 48 53 ALA H H 8.115 0.040 1 546 48 53 ALA CA C 48.952 0.450 1 547 48 53 ALA HA H 4.362 0.040 1 548 48 53 ALA HB H 1.235 0.040 1 549 48 53 ALA CB C 19.604 0.450 1 550 48 53 ALA C C 175.910 0.450 1 551 49 54 PRO CD C 50.298 0.450 1 552 49 54 PRO CA C 61.910 0.450 1 553 49 54 PRO HA H 4.926 0.040 1 554 49 54 PRO CB C 32.735 0.450 1 555 49 54 PRO HB2 H 2.543 0.040 2 556 49 54 PRO HB3 H 2.287 0.040 2 557 49 54 PRO CG C 25.048 0.450 1 558 49 54 PRO HG2 H 1.949 0.040 2 559 49 54 PRO HG3 H 1.994 0.040 2 560 49 54 PRO HD2 H 3.661 0.040 2 561 49 54 PRO HD3 H 3.775 0.040 2 562 50 55 PRO CD C 50.934 0.450 1 563 50 55 PRO CA C 62.885 0.450 1 564 50 55 PRO HA H 4.506 0.040 1 565 50 55 PRO CB C 32.383 0.450 1 566 50 55 PRO HB2 H 1.962 0.040 2 567 50 55 PRO HB3 H 1.374 0.040 2 568 50 55 PRO CG C 27.233 0.450 1 569 50 55 PRO HG2 H 2.021 0.040 2 570 50 55 PRO HG3 H 1.922 0.040 2 571 50 55 PRO HD2 H 3.794 0.040 2 572 50 55 PRO HD3 H 3.651 0.040 2 573 50 55 PRO C C 175.537 0.450 1 574 51 56 LYS N N 114.985 0.450 1 575 51 56 LYS H H 7.443 0.040 1 576 51 56 LYS CA C 54.517 0.450 1 577 51 56 LYS HA H 5.150 0.040 1 578 51 56 LYS CB C 37.338 0.450 1 579 51 56 LYS HB2 H 2.054 0.040 2 580 51 56 LYS HB3 H 1.518 0.040 2 581 51 56 LYS CG C 25.558 0.450 1 582 51 56 LYS HG2 H 1.542 0.040 2 583 51 56 LYS HG3 H 1.379 0.040 2 584 51 56 LYS CD C 29.250 0.450 1 585 51 56 LYS HD2 H 1.466 0.040 2 586 51 56 LYS HD3 H 1.466 0.040 2 587 51 56 LYS CE C 41.646 0.450 1 588 51 56 LYS HE2 H 2.699 0.040 2 589 51 56 LYS HE3 H 2.652 0.040 2 590 51 56 LYS C C 175.144 0.450 1 591 52 57 PHE N N 118.585 0.450 1 592 52 57 PHE H H 8.875 0.040 1 593 52 57 PHE CA C 56.046 0.450 1 594 52 57 PHE HA H 5.289 0.040 1 595 52 57 PHE CB C 42.125 0.450 1 596 52 57 PHE HB2 H 2.624 0.040 2 597 52 57 PHE HB3 H 2.699 0.040 2 598 52 57 PHE CD1 C 133.642 0.450 1 599 52 57 PHE HD1 H 6.947 0.040 1 600 52 57 PHE CE1 C 132.863 0.450 1 601 52 57 PHE HE1 H 6.679 0.040 1 602 52 57 PHE HZ H 6.435 0.040 1 603 52 57 PHE CE2 C 132.863 0.450 1 604 52 57 PHE HE2 H 6.679 0.040 1 605 52 57 PHE CD2 C 133.642 0.450 1 606 52 57 PHE HD2 H 6.947 0.040 1 607 52 57 PHE C C 172.917 0.450 1 608 53 58 TYR N N 128.969 0.450 1 609 53 58 TYR H H 8.683 0.040 1 610 53 58 TYR CA C 55.950 0.450 1 611 53 58 TYR HA H 4.339 0.040 1 612 53 58 TYR CB C 37.647 0.450 1 613 53 58 TYR HB2 H 1.919 0.040 2 614 53 58 TYR HB3 H -0.072 0.040 2 615 53 58 TYR CD1 C 132.350 0.450 1 616 53 58 TYR HD1 H 5.596 0.040 1 617 53 58 TYR CE1 C 116.740 0.450 1 618 53 58 TYR HE1 H 6.389 0.040 1 619 53 58 TYR CE2 C 116.740 0.450 1 620 53 58 TYR HE2 H 6.389 0.040 1 621 53 58 TYR CD2 C 132.350 0.450 1 622 53 58 TYR HD2 H 5.596 0.040 1 623 53 58 TYR C C 175.346 0.450 1 624 54 59 VAL N N 119.531 0.450 1 625 54 59 VAL H H 8.277 0.040 1 626 54 59 VAL CA C 57.703 0.450 1 627 54 59 VAL HA H 5.083 0.040 1 628 54 59 VAL CB C 34.566 0.450 1 629 54 59 VAL HB H 1.360 0.040 1 630 54 59 VAL HG1 H 0.475 0.040 2 631 54 59 VAL HG2 H 0.169 0.040 2 632 54 59 VAL CG1 C 21.088 0.450 1 633 54 59 VAL CG2 C 17.142 0.450 1 634 54 59 VAL C C 172.150 0.450 1 635 55 60 HIS N N 115.756 0.450 1 636 55 60 HIS H H 7.996 0.040 1 637 55 60 HIS CA C 52.396 0.450 1 638 55 60 HIS HA H 4.859 0.040 1 639 55 60 HIS CB C 31.505 0.450 1 640 55 60 HIS HB2 H 2.922 0.040 2 641 55 60 HIS HB3 H 2.668 0.040 2 642 55 60 HIS CD2 C 119.172 0.450 1 643 55 60 HIS HD2 H 7.032 0.040 1 644 55 60 HIS C C 174.222 0.450 1 645 56 61 TYR N N 127.494 0.450 1 646 56 61 TYR H H 8.124 0.040 1 647 56 61 TYR CA C 58.849 0.450 1 648 56 61 TYR HA H 4.214 0.040 1 649 56 61 TYR CB C 36.423 0.450 1 650 57 62 VAL CA C 65.242 0.450 1 651 57 62 VAL HA H 3.299 0.040 1 652 57 62 VAL CB C 31.400 0.450 1 653 57 62 VAL HB H 1.636 0.040 1 654 57 62 VAL HG1 H 0.733 0.040 2 655 57 62 VAL HG2 H 0.836 0.040 2 656 57 62 VAL CG1 C 20.922 0.450 1 657 57 62 VAL CG2 C 20.436 0.450 1 658 59 64 TYR CA C 62.670 0.450 1 659 59 64 TYR HA H 4.683 0.040 1 660 59 64 TYR CB C 34.373 0.450 1 661 59 64 TYR C C 176.091 0.450 1 662 60 65 ASN N N 121.858 0.450 1 663 60 65 ASN H H 8.746 0.040 1 664 60 65 ASN CA C 57.256 0.450 1 665 60 65 ASN HA H 4.634 0.040 1 666 60 65 ASN HB2 H 2.947 0.040 2 667 60 65 ASN HB3 H 2.947 0.040 2 668 61 66 LYS CA C 58.117 0.450 1 669 61 66 LYS HA H 4.513 0.040 1 670 61 66 LYS CB C 31.917 0.450 1 671 61 66 LYS HB2 H 1.949 0.040 2 672 61 66 LYS HB3 H 1.794 0.040 2 673 61 66 LYS CG C 24.261 0.450 1 674 61 66 LYS HG2 H 1.456 0.040 2 675 61 66 LYS HG3 H 1.396 0.040 2 676 61 66 LYS CD C 28.993 0.450 1 677 61 66 LYS HD2 H 1.613 0.040 2 678 61 66 LYS HD3 H 1.613 0.040 2 679 61 66 LYS CE C 41.549 0.450 1 680 61 66 LYS HE2 H 2.921 0.040 2 681 61 66 LYS HE3 H 2.921 0.040 2 682 61 66 LYS C C 177.794 0.450 1 683 62 67 ARG N N 121.346 0.450 1 684 62 67 ARG H H 9.262 0.040 1 685 62 67 ARG CA C 58.169 0.450 1 686 62 67 ARG HA H 4.244 0.040 1 687 62 67 ARG CB C 29.351 0.450 1 688 62 67 ARG HB2 H 1.904 0.040 2 689 62 67 ARG HB3 H 1.830 0.040 2 690 62 67 ARG CG C 27.600 0.450 1 691 62 67 ARG HG2 H 1.623 0.040 2 692 62 67 ARG HG3 H 1.623 0.040 2 693 62 67 ARG CD C 43.009 0.450 1 694 62 67 ARG HD2 H 3.200 0.040 2 695 62 67 ARG HD3 H 3.159 0.040 2 696 62 67 ARG NE N 84.053 0.450 1 697 62 67 ARG HE H 7.340 0.040 1 698 62 67 ARG C C 177.057 0.450 1 699 63 68 LEU N N 118.802 0.450 1 700 63 68 LEU H H 7.768 0.040 1 701 63 68 LEU CA C 54.618 0.450 1 702 63 68 LEU HA H 4.385 0.040 1 703 63 68 LEU CB C 41.414 0.450 1 704 63 68 LEU HB2 H 2.080 0.040 2 705 63 68 LEU HB3 H 1.731 0.040 2 706 63 68 LEU CG C 27.674 0.450 1 707 63 68 LEU HG H 1.635 0.040 1 708 63 68 LEU HD1 H 0.950 0.040 2 709 63 68 LEU HD2 H 0.786 0.040 2 710 63 68 LEU CD1 C 25.823 0.450 1 711 63 68 LEU CD2 C 22.921 0.450 1 712 63 68 LEU C C 175.933 0.450 1 713 64 69 ASP N N 122.149 0.450 1 714 64 69 ASP H H 7.594 0.040 1 715 64 69 ASP CA C 55.705 0.450 1 716 64 69 ASP HA H 4.435 0.040 1 717 64 69 ASP CB C 38.684 0.450 1 718 64 69 ASP HB2 H 2.607 0.040 2 719 64 69 ASP HB3 H 2.149 0.040 2 720 64 69 ASP C C 176.479 0.450 1 721 65 70 GLU N N 115.768 0.450 1 722 65 70 GLU H H 7.470 0.040 1 723 65 70 GLU CA C 54.790 0.450 1 724 65 70 GLU HA H 4.809 0.040 1 725 65 70 GLU CB C 32.220 0.450 1 726 65 70 GLU HB2 H 2.125 0.040 2 727 65 70 GLU HB3 H 2.125 0.040 2 728 65 70 GLU CG C 33.892 0.450 1 729 65 70 GLU HG2 H 2.372 0.040 2 730 65 70 GLU HG3 H 2.372 0.040 2 731 65 70 GLU C C 174.221 0.450 1 732 66 71 TRP N N 120.352 0.450 1 733 66 71 TRP H H 8.759 0.040 1 734 66 71 TRP CA C 56.761 0.450 1 735 66 71 TRP HA H 5.436 0.040 1 736 66 71 TRP CB C 30.271 0.450 1 737 66 71 TRP HB2 H 3.281 0.040 2 738 66 71 TRP HB3 H 2.996 0.040 2 739 66 71 TRP CD1 C 128.101 0.450 1 740 66 71 TRP CE3 C 120.365 0.450 1 741 66 71 TRP NE1 N 131.576 0.450 1 742 66 71 TRP HD1 H 7.476 0.040 1 743 66 71 TRP HE3 H 7.369 0.040 1 744 66 71 TRP CZ3 C 122.336 0.450 1 745 66 71 TRP CZ2 C 115.365 0.450 1 746 66 71 TRP HE1 H 10.115 0.040 1 747 66 71 TRP HZ3 H 6.759 0.040 1 748 66 71 TRP CH2 C 123.942 0.450 1 749 66 71 TRP HZ2 H 7.232 0.040 1 750 66 71 TRP HH2 H 6.983 0.040 1 751 66 71 TRP C C 177.230 0.450 1 752 67 72 ILE N N 117.372 0.450 1 753 67 72 ILE H H 10.032 0.040 1 754 67 72 ILE CA C 59.138 0.450 1 755 67 72 ILE HA H 5.070 0.040 1 756 67 72 ILE CB C 42.532 0.450 1 757 67 72 ILE HB H 1.921 0.040 1 758 67 72 ILE HG2 H 0.873 0.040 1 759 67 72 ILE CG2 C 17.783 0.450 1 760 67 72 ILE CG1 C 26.305 0.450 1 761 67 72 ILE HG12 H 1.525 0.040 2 762 67 72 ILE HG13 H 1.260 0.040 2 763 67 72 ILE HD1 H 0.656 0.040 1 764 67 72 ILE CD1 C 16.239 0.450 1 765 67 72 ILE C C 175.173 0.450 1 766 68 73 THR N N 109.484 0.450 1 767 68 73 THR H H 7.309 0.040 1 768 68 73 THR CA C 59.802 0.450 1 769 68 73 THR HA H 5.011 0.040 1 770 68 73 THR CB C 70.238 0.450 1 771 68 73 THR HB H 4.630 0.040 1 772 68 73 THR HG2 H 1.324 0.040 1 773 68 73 THR CG2 C 22.706 0.450 1 774 68 73 THR C C 176.849 0.450 1 775 69 74 THR N N 113.804 0.450 1 776 69 74 THR H H 8.963 0.040 1 777 69 74 THR CA C 66.612 0.450 1 778 69 74 THR HA H 3.777 0.040 1 779 69 74 THR CB C 68.907 0.450 1 780 69 74 THR HB H 4.238 0.040 1 781 69 74 THR HG2 H 1.235 0.040 1 782 69 74 THR CG2 C 22.650 0.450 1 783 69 74 THR C C 175.934 0.450 1 784 70 75 ASP N N 117.578 0.450 1 785 70 75 ASP H H 8.458 0.040 1 786 70 75 ASP CA C 55.117 0.450 1 787 70 75 ASP HA H 4.417 0.040 1 788 70 75 ASP CB C 39.799 0.450 1 789 70 75 ASP HB2 H 2.709 0.040 2 790 70 75 ASP HB3 H 2.709 0.040 2 791 70 75 ASP C C 176.291 0.450 1 792 71 76 ARG N N 116.418 0.450 1 793 71 76 ARG H H 7.543 0.040 1 794 71 76 ARG CA C 55.879 0.450 1 795 71 76 ARG HA H 4.338 0.040 1 796 71 76 ARG CB C 30.371 0.450 1 797 71 76 ARG HB2 H 2.398 0.040 2 798 71 76 ARG HB3 H 2.398 0.040 2 799 71 76 ARG CG C 26.636 0.450 1 800 71 76 ARG HG2 H 1.902 0.040 2 801 71 76 ARG HG3 H 1.749 0.040 2 802 71 76 ARG CD C 43.347 0.450 1 803 71 76 ARG HD2 H 3.357 0.040 2 804 71 76 ARG HD3 H 3.263 0.040 2 805 71 76 ARG NE N 82.878 0.450 1 806 71 76 ARG HE H 7.114 0.040 1 807 71 76 ARG C C 176.111 0.450 1 808 72 77 ILE N N 119.980 0.450 1 809 72 77 ILE H H 7.576 0.040 1 810 72 77 ILE CA C 61.662 0.450 1 811 72 77 ILE HA H 4.153 0.040 1 812 72 77 ILE CB C 38.548 0.450 1 813 72 77 ILE HB H 1.746 0.040 1 814 72 77 ILE HG2 H 0.627 0.040 1 815 72 77 ILE CG2 C 17.197 0.450 1 816 72 77 ILE HG12 H 1.512 0.040 2 817 72 77 ILE HG13 H 1.512 0.040 2 818 72 77 ILE HD1 H 0.264 0.040 1 819 72 77 ILE CD1 C 13.261 0.450 1 820 72 77 ILE C C 175.170 0.450 1 821 73 78 ASN N N 125.548 0.450 1 822 73 78 ASN H H 8.998 0.040 1 823 73 78 ASN CA C 51.587 0.450 1 824 73 78 ASN HA H 4.799 0.040 1 825 73 78 ASN CB C 36.677 0.450 1 826 73 78 ASN HB2 H 3.059 0.040 2 827 73 78 ASN HB3 H 2.579 0.040 2 828 73 78 ASN ND2 N 112.691 0.450 1 829 73 78 ASN HD21 H 8.698 0.040 2 830 73 78 ASN HD22 H 7.016 0.040 2 831 73 78 ASN C C 175.899 0.450 1 832 74 79 LEU N N 125.829 0.450 1 833 74 79 LEU H H 8.480 0.040 1 834 74 79 LEU CA C 55.213 0.450 1 835 74 79 LEU HA H 4.272 0.040 1 836 74 79 LEU CB C 40.460 0.450 1 837 74 79 LEU HB2 H 1.693 0.040 2 838 74 79 LEU HB3 H 1.648 0.040 2 839 74 79 LEU CG C 26.698 0.450 1 840 74 79 LEU HG H 1.562 0.040 1 841 74 79 LEU HD1 H 0.848 0.040 2 842 74 79 LEU HD2 H 0.619 0.040 2 843 74 79 LEU CD1 C 25.850 0.450 1 844 74 79 LEU CD2 C 22.610 0.450 1 845 74 79 LEU C C 177.037 0.450 1 846 75 80 ASP N N 117.726 0.450 1 847 75 80 ASP H H 8.402 0.040 1 848 75 80 ASP CA C 54.890 0.450 1 849 75 80 ASP HA H 4.707 0.040 1 850 75 80 ASP CB C 40.823 0.450 1 851 75 80 ASP HB2 H 2.753 0.040 2 852 75 80 ASP HB3 H 2.753 0.040 2 853 75 80 ASP C C 176.473 0.450 1 854 76 81 LYS N N 120.046 0.450 1 855 76 81 LYS H H 7.002 0.040 1 856 76 81 LYS CA C 55.003 0.450 1 857 76 81 LYS HA H 4.315 0.040 1 858 76 81 LYS CB C 35.414 0.450 1 859 76 81 LYS HB2 H 1.818 0.040 2 860 76 81 LYS HB3 H 1.637 0.040 2 861 76 81 LYS CG C 25.982 0.450 1 862 76 81 LYS HG2 H 1.194 0.040 2 863 76 81 LYS HG3 H 1.021 0.040 2 864 76 81 LYS CD C 28.737 0.450 1 865 76 81 LYS HD2 H 1.153 0.040 2 866 76 81 LYS HD3 H 0.766 0.040 2 867 76 81 LYS CE C 41.329 0.450 1 868 76 81 LYS HE2 H 2.337 0.040 2 869 76 81 LYS HE3 H 2.198 0.040 2 870 76 81 LYS C C 174.933 0.450 1 871 77 82 GLU N N 118.397 0.450 1 872 77 82 GLU H H 8.188 0.040 1 873 77 82 GLU CA C 57.238 0.450 1 874 77 82 GLU HA H 4.061 0.040 1 875 77 82 GLU CB C 30.328 0.450 1 876 77 82 GLU HB2 H 2.001 0.040 2 877 77 82 GLU HB3 H 1.969 0.040 2 878 77 82 GLU CG C 35.873 0.450 1 879 77 82 GLU HG2 H 2.277 0.040 2 880 77 82 GLU HG3 H 2.277 0.040 2 881 77 82 GLU C C 175.727 0.450 1 882 78 83 VAL N N 123.339 0.450 1 883 78 83 VAL H H 8.017 0.040 1 884 78 83 VAL CA C 61.404 0.450 1 885 78 83 VAL HA H 4.408 0.040 1 886 78 83 VAL CB C 34.003 0.450 1 887 78 83 VAL HB H 1.907 0.040 1 888 78 83 VAL HG1 H 0.923 0.040 2 889 78 83 VAL HG2 H 0.605 0.040 2 890 78 83 VAL CG1 C 21.522 0.450 1 891 78 83 VAL CG2 C 21.338 0.450 1 892 78 83 VAL C C 174.977 0.450 1 893 79 84 LEU N N 126.802 0.450 1 894 79 84 LEU H H 8.791 0.040 1 895 79 84 LEU CA C 53.499 0.450 1 896 79 84 LEU HA H 4.692 0.040 1 897 79 84 LEU CB C 43.250 0.450 1 898 79 84 LEU HB2 H 1.615 0.040 2 899 79 84 LEU HB3 H 1.393 0.040 2 900 79 84 LEU CG C 27.010 0.450 1 901 79 84 LEU HG H 1.550 0.040 1 902 79 84 LEU HD1 H 0.830 0.040 2 903 79 84 LEU HD2 H 0.751 0.040 2 904 79 84 LEU CD1 C 24.930 0.450 1 905 79 84 LEU CD2 C 23.388 0.450 1 906 79 84 LEU C C 176.486 0.450 1 907 80 85 TYR N N 124.252 0.450 1 908 80 85 TYR H H 8.973 0.040 1 909 80 85 TYR CA C 55.850 0.450 1 910 80 85 TYR HA H 4.879 0.040 1 911 80 85 TYR CB C 39.148 0.450 1 912 80 85 TYR HB2 H 3.024 0.040 2 913 80 85 TYR HB3 H 2.820 0.040 2 914 80 85 TYR CD1 C 132.890 0.450 1 915 80 85 TYR HD1 H 7.069 0.040 1 916 80 85 TYR CE1 C 118.007 0.450 1 917 80 85 TYR HE1 H 6.752 0.040 1 918 80 85 TYR CE2 C 118.007 0.450 1 919 80 85 TYR HE2 H 6.752 0.040 1 920 80 85 TYR CD2 C 132.890 0.450 1 921 80 85 TYR HD2 H 7.069 0.040 1 922 80 85 TYR C C 174.028 0.450 1 923 81 86 PRO CD C 50.542 0.450 1 924 81 86 PRO CA C 62.584 0.450 1 925 81 86 PRO HA H 4.454 0.040 1 926 81 86 PRO CB C 31.934 0.450 1 927 81 86 PRO HB2 H 2.128 0.040 2 928 81 86 PRO HB3 H 1.889 0.040 2 929 81 86 PRO CG C 27.174 0.450 1 930 81 86 PRO HG2 H 1.998 0.040 2 931 81 86 PRO HG3 H 1.972 0.040 2 932 81 86 PRO HD2 H 3.594 0.040 2 933 81 86 PRO HD3 H 3.444 0.040 2 934 81 86 PRO C C 176.482 0.450 1 935 82 87 LYS N N 122.085 0.450 1 936 82 87 LYS H H 8.395 0.040 1 937 82 87 LYS CA C 56.170 0.450 1 938 82 87 LYS HA H 4.231 0.040 1 939 82 87 LYS CB C 32.875 0.450 1 940 82 87 LYS HB2 H 1.771 0.040 2 941 82 87 LYS HB3 H 1.671 0.040 2 942 82 87 LYS CG C 24.880 0.450 1 943 82 87 LYS HG2 H 1.433 0.040 2 944 82 87 LYS HG3 H 1.380 0.040 2 945 82 87 LYS CD C 29.020 0.450 1 946 82 87 LYS HD2 H 1.653 0.040 2 947 82 87 LYS HD3 H 1.653 0.040 2 948 82 87 LYS CE C 41.726 0.450 1 949 82 87 LYS HE2 H 2.952 0.040 2 950 82 87 LYS HE3 H 2.952 0.040 2 951 82 87 LYS C C 176.475 0.450 1 952 83 88 LEU N N 124.812 0.450 1 953 83 88 LEU H H 8.338 0.040 1 954 83 88 LEU CA C 54.931 0.450 1 955 83 88 LEU HA H 4.328 0.040 1 956 83 88 LEU CB C 42.500 0.450 1 957 83 88 LEU HB2 H 1.601 0.040 2 958 83 88 LEU HB3 H 1.533 0.040 2 959 83 88 LEU CG C 26.992 0.450 1 960 83 88 LEU HG H 1.588 0.040 1 961 83 88 LEU HD1 H 0.879 0.040 2 962 83 88 LEU HD2 H 0.827 0.040 2 963 83 88 LEU CD1 C 24.763 0.450 1 964 83 88 LEU CD2 C 23.671 0.450 1 965 83 88 LEU C C 177.040 0.450 1 966 84 89 LYS N N 122.728 0.450 1 967 84 89 LYS H H 8.309 0.040 1 968 84 89 LYS CA C 55.700 0.450 1 969 84 89 LYS HA H 4.285 0.040 1 970 84 89 LYS CB C 33.260 0.450 1 971 84 89 LYS HB2 H 1.790 0.040 2 972 84 89 LYS HB3 H 1.705 0.040 2 973 84 89 LYS CG C 24.619 0.450 1 974 84 89 LYS HG2 H 1.403 0.040 2 975 84 89 LYS HG3 H 1.403 0.040 2 976 84 89 LYS CD C 28.975 0.450 1 977 84 89 LYS HD2 H 1.647 0.040 2 978 84 89 LYS HD3 H 1.647 0.040 2 979 84 89 LYS CE C 41.726 0.450 1 980 84 89 LYS HE2 H 2.941 0.040 2 981 84 89 LYS HE3 H 2.941 0.040 2 982 84 89 LYS C C 176.196 0.450 1 983 85 90 ALA N N 126.469 0.450 1 984 85 90 ALA H H 8.529 0.040 1 985 85 90 ALA CA C 52.619 0.450 1 986 85 90 ALA HA H 4.335 0.040 1 987 85 90 ALA HB H 1.398 0.040 1 988 85 90 ALA CB C 19.177 0.450 1 989 85 90 ALA C C 177.979 0.450 1 990 86 91 THR N N 112.200 0.450 1 991 86 91 THR H H 8.111 0.040 1 992 86 91 THR CA C 61.620 0.450 1 993 86 91 THR HA H 4.306 0.040 1 994 86 91 THR CB C 69.582 0.450 1 995 86 91 THR HB H 4.247 0.040 1 996 86 91 THR HG2 H 1.171 0.040 1 997 86 91 THR CG2 C 21.457 0.450 1 998 86 91 THR C C 174.414 0.450 1 999 87 92 ASP N N 121.581 0.450 1 1000 87 92 ASP H H 8.311 0.040 1 1001 87 92 ASP CA C 54.990 0.450 1 1002 87 92 ASP HA H 4.600 0.040 1 1003 87 92 ASP CB C 40.291 0.450 1 1004 87 92 ASP HB2 H 2.973 0.040 2 1005 87 92 ASP HB3 H 2.624 0.040 2 1006 87 92 ASP C C 175.915 0.450 1 1007 88 93 GLU N N 120.552 0.450 1 1008 88 93 GLU H H 8.114 0.040 1 1009 88 93 GLU CA C 56.027 0.450 1 1010 88 93 GLU HA H 4.299 0.040 1 1011 88 93 GLU CB C 30.581 0.450 1 1012 88 93 GLU HB2 H 2.068 0.040 2 1013 88 93 GLU HB3 H 1.856 0.040 2 1014 88 93 GLU CG C 36.137 0.450 1 1015 88 93 GLU HG2 H 2.208 0.040 2 1016 88 93 GLU HG3 H 2.208 0.040 2 1017 88 93 GLU C C 175.353 0.450 1 1018 89 94 ASP N N 126.794 0.450 1 1019 89 94 ASP H H 7.990 0.040 1 1020 89 94 ASP CA C 55.925 0.450 1 1021 89 94 ASP HA H 4.332 0.040 1 1022 89 94 ASP CB C 42.025 0.450 1 1023 89 94 ASP HB2 H 2.640 0.040 2 1024 89 94 ASP HB3 H 2.533 0.040 2 1025 89 94 ASP C C 180.985 0.450 1 stop_ save_