data_18916 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of BRCT domain of yeast REV1 ; _BMRB_accession_number 18916 _BMRB_flat_file_name bmr18916.str _Entry_type original _Submission_date 2012-12-21 _Accession_date 2012-12-21 _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 Pustovalova Yulia . . 2 Maciejewski Mark W. . 3 Korzhnev Dmitry M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 546 "13C chemical shifts" 398 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-01-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR mapping of PCNA interaction with translesion synthesis DNA polymerase Rev1 mediated by Rev1-BRCT domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23747975 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pustovalova Yulia . . 2 Maciejewski Mark W. . 3 Korzhnev Dmitry M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3091 _Page_last 3105 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BRCT domain of yeast REV1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BRCT domain of yeast REV1' $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 entity _Molecular_mass 10792.708 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; ISSQSSKIFKNCVIYINGYT KPGRLQLHEMIVLHGGKFLH YLSSKKTVTHIVASNLPLKK RIEFANYKVVSPDWIVDSVK EARLLPWQNYSLTS ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 SER 3 SER 4 GLN 5 SER 6 SER 7 LYS 8 ILE 9 PHE 10 LYS 11 ASN 12 CYS 13 VAL 14 ILE 15 TYR 16 ILE 17 ASN 18 GLY 19 TYR 20 THR 21 LYS 22 PRO 23 GLY 24 ARG 25 LEU 26 GLN 27 LEU 28 HIS 29 GLU 30 MET 31 ILE 32 VAL 33 LEU 34 HIS 35 GLY 36 GLY 37 LYS 38 PHE 39 LEU 40 HIS 41 TYR 42 LEU 43 SER 44 SER 45 LYS 46 LYS 47 THR 48 VAL 49 THR 50 HIS 51 ILE 52 VAL 53 ALA 54 SER 55 ASN 56 LEU 57 PRO 58 LEU 59 LYS 60 LYS 61 ARG 62 ILE 63 GLU 64 PHE 65 ALA 66 ASN 67 TYR 68 LYS 69 VAL 70 VAL 71 SER 72 PRO 73 ASP 74 TRP 75 ILE 76 VAL 77 ASP 78 SER 79 VAL 80 LYS 81 GLU 82 ALA 83 ARG 84 LEU 85 LEU 86 PRO 87 TRP 88 GLN 89 ASN 90 TYR 91 SER 92 LEU 93 THR 94 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 PDB 2M2I "Nmr Solution Structure Of Brct Domain Of Yeast Rev1" 100.00 94 100.00 100.00 3.30e-61 PDB 4ID3 "Crystal Structure Of The Brct Domain Of S. Cerevisiae Rev1" 97.87 92 100.00 100.00 5.35e-60 DBJ GAA26649 "K7_Rev1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 985 98.94 100.00 5.75e-56 EMBL CAA65033 "O6342 [Saccharomyces cerevisiae]" 100.00 985 100.00 100.00 4.29e-56 EMBL CAA99674 "REV1 [Saccharomyces cerevisiae]" 100.00 985 100.00 100.00 4.29e-56 EMBL CAY86626 "Rev1p [Saccharomyces cerevisiae EC1118]" 100.00 985 100.00 100.00 4.16e-56 GB AAA34967 "REV1 protein [Saccharomyces cerevisiae]" 100.00 985 100.00 100.00 4.61e-56 GB AHY77615 "Rev1p [Saccharomyces cerevisiae YJM993]" 100.00 985 100.00 100.00 4.51e-56 GB AJP41846 "Rev1p [Saccharomyces cerevisiae YJM1078]" 100.00 985 100.00 100.00 4.51e-56 GB AJT71268 "Rev1p [Saccharomyces cerevisiae YJM189]" 100.00 985 100.00 100.00 4.51e-56 GB AJT71755 "Rev1p [Saccharomyces cerevisiae YJM193]" 100.00 985 100.00 100.00 4.38e-56 REF NP_014991 "Rev1p [Saccharomyces cerevisiae S288c]" 100.00 985 100.00 100.00 4.29e-56 SP P12689 "RecName: Full=DNA repair protein REV1; AltName: Full=Reversionless protein 1" 100.00 985 100.00 100.00 4.29e-56 TPG DAA11107 "TPA: Rev1p [Saccharomyces cerevisiae S288c]" 100.00 985 100.00 100.00 4.29e-56 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 . pET28b+ 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 70 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Rowland_NMR_Toolkit _Saveframe_category software _Name 'Rowland NMR Toolkit' _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Alan S. Stern' . . 'Jeffrey C. Hoch' . . stop_ loop_ _Task processing stop_ _Details 'Used for NMR data processing' save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . 'Shen, Delaglio, Cornilescu, and Bax' . . stop_ loop_ _Task 'dihedral angle restraints' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_NMR_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_NMR_500 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 500 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-aro_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-aro' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 'ionic strength' 0.05 . M pH 7.0 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 4.823 na indirect . . . 0.251449530 water H 1 protons ppm 4.823 internal direct . . . 1.0 water N 15 protons ppm 4.823 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC 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 'BRCT domain of yeast REV1' _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 ILE HA H 4.231 . 1 2 1 1 ILE HB H 1.854 . 1 3 1 1 ILE HG12 H 1.432 . 2 4 1 1 ILE HG13 H 1.173 . 2 5 1 1 ILE HG2 H 0.906 . 1 6 1 1 ILE HD1 H 0.829 . 1 7 1 1 ILE CA C 61.428 . 1 8 1 1 ILE CB C 38.945 . 1 9 1 1 ILE CG1 C 27.134 . 1 10 1 1 ILE CG2 C 17.528 . 1 11 1 1 ILE CD1 C 13.188 . 1 12 4 4 GLN HA H 3.782 . 1 13 4 4 GLN HB2 H 2.206 . 1 14 4 4 GLN HG2 H 2.692 . 1 15 4 4 GLN HE21 H 7.567 . 2 16 4 4 GLN HE22 H 6.896 . 2 17 4 4 GLN CA C 56.878 . 1 18 4 4 GLN CB C 29.441 . 1 19 4 4 GLN CG C 34.297 . 1 20 4 4 GLN NE2 N 112.785 . 1 21 7 7 LYS HA H 4.554 . 1 22 7 7 LYS HB2 H 2.005 . 2 23 7 7 LYS HB3 H 1.679 . 2 24 7 7 LYS HG2 H 1.446 . 2 25 7 7 LYS HG3 H 1.332 . 2 26 7 7 LYS HD2 H 1.677 . 2 27 7 7 LYS HD3 H 1.571 . 2 28 7 7 LYS HE2 H 2.952 . 1 29 7 7 LYS C C 178.298 . 1 30 7 7 LYS CA C 54.750 . 1 31 7 7 LYS CB C 32.593 . 1 32 7 7 LYS CG C 24.594 . 1 33 7 7 LYS CD C 29.394 . 1 34 7 7 LYS CE C 42.343 . 1 35 8 8 ILE H H 7.633 . 1 36 8 8 ILE HA H 3.584 . 1 37 8 8 ILE HB H 1.153 . 1 38 8 8 ILE HG12 H 0.820 . 1 39 8 8 ILE HG13 H 0.615 . 1 40 8 8 ILE HG2 H 0.102 . 1 41 8 8 ILE HD1 H 0.057 . 1 42 8 8 ILE C C 177.164 . 1 43 8 8 ILE CA C 65.912 . 1 44 8 8 ILE CB C 38.974 . 1 45 8 8 ILE CG1 C 26.551 . 1 46 8 8 ILE CG2 C 16.523 . 1 47 8 8 ILE CD1 C 14.352 . 1 48 8 8 ILE N N 119.676 . 1 49 9 9 PHE H H 8.403 . 1 50 9 9 PHE HA H 4.912 . 1 51 9 9 PHE HB2 H 3.392 . 2 52 9 9 PHE HB3 H 3.366 . 2 53 9 9 PHE HD1 H 6.974 . 1 54 9 9 PHE HD2 H 6.974 . 1 55 9 9 PHE HE1 H 6.108 . 1 56 9 9 PHE HE2 H 6.108 . 1 57 9 9 PHE HZ H 6.802 . 1 58 9 9 PHE C C 174.520 . 1 59 9 9 PHE CA C 57.039 . 1 60 9 9 PHE CB C 37.714 . 1 61 9 9 PHE CD1 C 131.650 . 1 62 9 9 PHE CE1 C 129.987 . 1 63 9 9 PHE CZ C 129.987 . 1 64 9 9 PHE N N 113.639 . 1 65 10 10 LYS H H 7.328 . 1 66 10 10 LYS HA H 4.143 . 1 67 10 10 LYS HB2 H 1.932 . 2 68 10 10 LYS HB3 H 1.840 . 2 69 10 10 LYS HG2 H 1.456 . 2 70 10 10 LYS HG3 H 1.474 . 2 71 10 10 LYS HD2 H 1.734 . 2 72 10 10 LYS HD3 H 1.754 . 2 73 10 10 LYS HE2 H 3.024 . 2 74 10 10 LYS HE3 H 3.029 . 2 75 10 10 LYS C C 177.600 . 1 76 10 10 LYS CA C 58.508 . 1 77 10 10 LYS CB C 32.440 . 1 78 10 10 LYS CG C 24.222 . 1 79 10 10 LYS CD C 29.700 . 1 80 10 10 LYS CE C 42.174 . 1 81 10 10 LYS N N 120.104 . 1 82 11 11 ASN H H 8.984 . 1 83 11 11 ASN HA H 4.545 . 1 84 11 11 ASN HB2 H 3.271 . 2 85 11 11 ASN HB3 H 3.110 . 2 86 11 11 ASN HD21 H 7.800 . 2 87 11 11 ASN HD22 H 7.158 . 2 88 11 11 ASN C C 175.566 . 1 89 11 11 ASN CA C 55.479 . 1 90 11 11 ASN CB C 37.528 . 1 91 11 11 ASN N N 116.960 . 1 92 11 11 ASN ND2 N 114.250 . 1 93 12 12 CYS H H 8.460 . 1 94 12 12 CYS HA H 5.126 . 1 95 12 12 CYS HB2 H 2.582 . 2 96 12 12 CYS HB3 H 3.334 . 2 97 12 12 CYS C C 175.014 . 1 98 12 12 CYS CA C 59.549 . 1 99 12 12 CYS CB C 29.319 . 1 100 12 12 CYS N N 118.344 . 1 101 13 13 VAL H H 9.878 . 1 102 13 13 VAL HA H 4.389 . 1 103 13 13 VAL HB H 2.288 . 1 104 13 13 VAL HG1 H 0.666 . 2 105 13 13 VAL HG2 H 0.803 . 2 106 13 13 VAL C C 174.912 . 1 107 13 13 VAL CA C 62.294 . 1 108 13 13 VAL CB C 33.468 . 1 109 13 13 VAL CG1 C 21.453 . 1 110 13 13 VAL CG2 C 20.394 . 1 111 13 13 VAL N N 128.765 . 1 112 14 14 ILE H H 8.841 . 1 113 14 14 ILE HA H 5.200 . 1 114 14 14 ILE HB H 1.666 . 1 115 14 14 ILE HG12 H 1.499 . 2 116 14 14 ILE HG13 H 1.176 . 2 117 14 14 ILE HG2 H 0.783 . 1 118 14 14 ILE HD1 H 0.621 . 1 119 14 14 ILE C C 174.098 . 1 120 14 14 ILE CA C 60.304 . 1 121 14 14 ILE CB C 41.544 . 1 122 14 14 ILE CG1 C 29.632 . 1 123 14 14 ILE CG2 C 19.413 . 1 124 14 14 ILE CD1 C 14.357 . 1 125 14 14 ILE N N 128.270 . 1 126 15 15 TYR H H 8.023 . 1 127 15 15 TYR HA H 5.109 . 1 128 15 15 TYR HB2 H 2.742 . 1 129 15 15 TYR HB3 H 2.455 . 1 130 15 15 TYR HD1 H 6.751 . 1 131 15 15 TYR HD2 H 6.751 . 1 132 15 15 TYR HE1 H 6.760 . 1 133 15 15 TYR HE2 H 6.760 . 1 134 15 15 TYR C C 173.023 . 1 135 15 15 TYR CA C 55.886 . 1 136 15 15 TYR CB C 42.813 . 1 137 15 15 TYR CD2 C 132.668 . 1 138 15 15 TYR CE2 C 117.989 . 1 139 15 15 TYR N N 125.475 . 1 140 16 16 ILE H H 8.708 . 1 141 16 16 ILE HA H 4.367 . 1 142 16 16 ILE HB H 1.542 . 1 143 16 16 ILE HG12 H 1.342 . 2 144 16 16 ILE HG13 H 0.913 . 2 145 16 16 ILE HG2 H 0.506 . 1 146 16 16 ILE HD1 H 0.593 . 1 147 16 16 ILE C C 173.895 . 1 148 16 16 ILE CA C 59.688 . 1 149 16 16 ILE CB C 36.912 . 1 150 16 16 ILE CG1 C 27.984 . 1 151 16 16 ILE CG2 C 18.272 . 1 152 16 16 ILE CD1 C 15.116 . 1 153 16 16 ILE N N 128.262 . 1 154 17 17 ASN H H 8.974 . 1 155 17 17 ASN HA H 4.661 . 1 156 17 17 ASN HB2 H 2.711 . 2 157 17 17 ASN HB3 H 2.244 . 2 158 17 17 ASN HD21 H 7.494 . 2 159 17 17 ASN HD22 H 6.852 . 2 160 17 17 ASN C C 174.171 . 1 161 17 17 ASN CA C 52.887 . 1 162 17 17 ASN CB C 42.944 . 1 163 17 17 ASN N N 126.842 . 1 164 17 17 ASN ND2 N 111.441 . 1 165 18 18 GLY H H 8.727 . 1 166 18 18 GLY HA2 H 3.997 . 2 167 18 18 GLY HA3 H 3.785 . 2 168 18 18 GLY C C 172.529 . 1 169 18 18 GLY CA C 45.185 . 1 170 18 18 GLY N N 113.508 . 1 171 19 19 TYR H H 8.651 . 1 172 19 19 TYR HA H 4.450 . 1 173 19 19 TYR HB2 H 3.002 . 1 174 19 19 TYR HB3 H 2.898 . 1 175 19 19 TYR HD1 H 7.090 . 1 176 19 19 TYR HD2 H 7.090 . 1 177 19 19 TYR HE1 H 6.796 . 1 178 19 19 TYR HE2 H 6.796 . 1 179 19 19 TYR C C 176.147 . 1 180 19 19 TYR CA C 58.982 . 1 181 19 19 TYR CB C 38.701 . 1 182 19 19 TYR CD2 C 133.067 . 1 183 19 19 TYR CE2 C 117.927 . 1 184 19 19 TYR N N 121.021 . 1 185 20 20 THR H H 7.242 . 1 186 20 20 THR HA H 4.279 . 1 187 20 20 THR HB H 3.815 . 1 188 20 20 THR HG2 H 0.761 . 1 189 20 20 THR C C 171.803 . 1 190 20 20 THR CA C 59.986 . 1 191 20 20 THR CB C 73.362 . 1 192 20 20 THR CG2 C 21.671 . 1 193 20 20 THR N N 117.677 . 1 194 21 21 LYS H H 7.718 . 1 195 21 21 LYS HA H 4.047 . 1 196 21 21 LYS HB2 H 1.670 . 1 197 21 21 LYS HB3 H 1.582 . 1 198 21 21 LYS HG2 H 1.194 . 1 199 21 21 LYS HG3 H 1.332 . 1 200 21 21 LYS HD2 H 1.655 . 2 201 21 21 LYS HD3 H 1.663 . 2 202 21 21 LYS HE2 H 2.962 . 2 203 21 21 LYS HE3 H 2.975 . 2 204 21 21 LYS CA C 54.030 . 1 205 21 21 LYS CB C 34.826 . 1 206 21 21 LYS CG C 24.585 . 1 207 21 21 LYS CD C 29.325 . 1 208 21 21 LYS CE C 42.009 . 1 209 21 21 LYS N N 120.592 . 1 210 22 22 PRO HA H 4.590 . 1 211 22 22 PRO HB2 H 2.392 . 1 212 22 22 PRO HB3 H 1.705 . 1 213 22 22 PRO HG2 H 1.792 . 1 214 22 22 PRO HG3 H 1.490 . 1 215 22 22 PRO HD2 H 3.514 . 1 216 22 22 PRO HD3 H 3.113 . 1 217 22 22 PRO C C 175.043 . 1 218 22 22 PRO CA C 62.948 . 1 219 22 22 PRO CB C 34.540 . 1 220 22 22 PRO CG C 25.556 . 1 221 22 22 PRO CD C 50.002 . 1 222 23 23 GLY H H 8.356 . 1 223 23 23 GLY HA2 H 3.855 . 1 224 23 23 GLY HA3 H 3.821 . 1 225 23 23 GLY C C 172.762 . 1 226 23 23 GLY CA C 44.880 . 1 227 23 23 GLY N N 105.352 . 1 228 24 24 ARG H H 7.813 . 1 229 24 24 ARG HA H 3.275 . 1 230 24 24 ARG HB2 H 1.692 . 1 231 24 24 ARG HB3 H 1.441 . 1 232 24 24 ARG HG2 H 0.950 . 2 233 24 24 ARG HG3 H 0.826 . 2 234 24 24 ARG HD2 H 3.112 . 2 235 24 24 ARG HD3 H 3.158 . 2 236 24 24 ARG C C 176.263 . 1 237 24 24 ARG CA C 59.920 . 1 238 24 24 ARG CB C 30.331 . 1 239 24 24 ARG CG C 26.838 . 1 240 24 24 ARG CD C 43.284 . 1 241 24 24 ARG N N 119.274 . 1 242 25 25 LEU H H 8.156 . 1 243 25 25 LEU HA H 3.690 . 1 244 25 25 LEU HB2 H 1.566 . 1 245 25 25 LEU HB3 H 1.432 . 1 246 25 25 LEU HG H 1.584 . 1 247 25 25 LEU HD1 H 0.888 . 2 248 25 25 LEU HD2 H 0.816 . 2 249 25 25 LEU C C 179.562 . 1 250 25 25 LEU CA C 58.391 . 1 251 25 25 LEU CB C 40.844 . 1 252 25 25 LEU CG C 27.171 . 1 253 25 25 LEU CD1 C 24.590 . 1 254 25 25 LEU CD2 C 23.788 . 1 255 25 25 LEU N N 116.403 . 1 256 26 26 GLN H H 7.423 . 1 257 26 26 GLN HA H 3.966 . 1 258 26 26 GLN HB2 H 2.145 . 1 259 26 26 GLN HB3 H 1.797 . 1 260 26 26 GLN HG2 H 2.378 . 1 261 26 26 GLN HG3 H 2.379 . 1 262 26 26 GLN HE21 H 7.538 . 2 263 26 26 GLN HE22 H 6.867 . 2 264 26 26 GLN C C 179.358 . 1 265 26 26 GLN CA C 59.322 . 1 266 26 26 GLN CB C 28.057 . 1 267 26 26 GLN CG C 34.999 . 1 268 26 26 GLN N N 118.294 . 1 269 26 26 GLN NE2 N 112.418 . 1 270 27 27 LEU H H 8.127 . 1 271 27 27 LEU HA H 3.928 . 1 272 27 27 LEU HB2 H 1.678 . 1 273 27 27 LEU HB3 H 0.898 . 1 274 27 27 LEU HG H 0.623 . 1 275 27 27 LEU HD1 H 0.632 . 2 276 27 27 LEU HD2 H 0.624 . 2 277 27 27 LEU C C 178.777 . 1 278 27 27 LEU CA C 58.024 . 1 279 27 27 LEU CB C 41.890 . 1 280 27 27 LEU CG C 27.141 . 1 281 27 27 LEU CD1 C 22.439 . 1 282 27 27 LEU CD2 C 22.498 . 1 283 27 27 LEU N N 119.419 . 1 284 28 28 HIS H H 8.727 . 1 285 28 28 HIS HA H 3.742 . 1 286 28 28 HIS HB2 H 2.753 . 1 287 28 28 HIS HB3 H 2.127 . 1 288 28 28 HIS HD2 H 5.728 . 1 289 28 28 HIS C C 177.121 . 1 290 28 28 HIS CA C 57.798 . 1 291 28 28 HIS CB C 29.441 . 1 292 28 28 HIS CD2 C 120.612 . 1 293 28 28 HIS N N 118.332 . 1 294 29 29 GLU H H 7.518 . 1 295 29 29 GLU HA H 3.978 . 1 296 29 29 GLU HB2 H 2.102 . 1 297 29 29 GLU HB3 H 2.029 . 1 298 29 29 GLU HG2 H 2.406 . 2 299 29 29 GLU HG3 H 2.179 . 2 300 29 29 GLU C C 178.951 . 1 301 29 29 GLU CA C 59.276 . 1 302 29 29 GLU CB C 29.684 . 1 303 29 29 GLU CG C 36.562 . 1 304 29 29 GLU N N 116.699 . 1 305 30 30 MET H H 7.766 . 1 306 30 30 MET HA H 4.055 . 1 307 30 30 MET HB2 H 2.205 . 1 308 30 30 MET HB3 H 1.885 . 1 309 30 30 MET HG2 H 2.783 . 2 310 30 30 MET HG3 H 2.604 . 2 311 30 30 MET HE H 0.574 . 1 312 30 30 MET C C 177.992 . 1 313 30 30 MET CA C 60.040 . 1 314 30 30 MET CB C 34.522 . 1 315 30 30 MET CG C 33.100 . 1 316 30 30 MET N N 118.090 . 1 317 31 31 ILE H H 8.337 . 1 318 31 31 ILE HA H 3.252 . 1 319 31 31 ILE HB H 1.772 . 1 320 31 31 ILE HG12 H 0.156 . 2 321 31 31 ILE HG13 H 1.403 . 2 322 31 31 ILE HG2 H 0.494 . 1 323 31 31 ILE HD1 H 0.453 . 1 324 31 31 ILE C C 178.007 . 1 325 31 31 ILE CA C 64.891 . 1 326 31 31 ILE CB C 38.182 . 1 327 31 31 ILE CG1 C 29.021 . 1 328 31 31 ILE CG2 C 17.391 . 1 329 31 31 ILE CD1 C 13.949 . 1 330 31 31 ILE N N 118.458 . 1 331 32 32 VAL H H 7.888 . 1 332 32 32 VAL HA H 4.003 . 1 333 32 32 VAL HB H 2.124 . 1 334 32 32 VAL HG1 H 1.247 . 2 335 32 32 VAL HG2 H 1.064 . 2 336 32 32 VAL C C 180.884 . 1 337 32 32 VAL CA C 65.376 . 1 338 32 32 VAL CB C 31.997 . 1 339 32 32 VAL CG1 C 22.643 . 1 340 32 32 VAL CG2 C 21.427 . 1 341 32 32 VAL N N 117.878 . 1 342 33 33 LEU H H 8.281 . 1 343 33 33 LEU HA H 4.073 . 1 344 33 33 LEU HB2 H 1.667 . 1 345 33 33 LEU HB3 H 1.496 . 1 346 33 33 LEU HG H 1.219 . 1 347 33 33 LEU HD1 H 0.798 . 2 348 33 33 LEU HD2 H 0.803 . 2 349 33 33 LEU C C 177.498 . 1 350 33 33 LEU CA C 57.662 . 1 351 33 33 LEU CB C 42.290 . 1 352 33 33 LEU CG C 26.877 . 1 353 33 33 LEU CD1 C 24.620 . 1 354 33 33 LEU CD2 C 24.064 . 1 355 33 33 LEU N N 123.609 . 1 356 34 34 HIS H H 7.319 . 1 357 34 34 HIS HA H 4.715 . 1 358 34 34 HIS HB2 H 3.382 . 2 359 34 34 HIS HB3 H 3.032 . 2 360 34 34 HIS C C 175.464 . 1 361 34 34 HIS CA C 56.396 . 1 362 34 34 HIS CB C 29.768 . 1 363 34 34 HIS N N 113.272 . 1 364 35 35 GLY H H 7.392 . 1 365 35 35 GLY HA2 H 4.025 . 2 366 35 35 GLY HA3 H 3.951 . 2 367 35 35 GLY C C 174.985 . 1 368 35 35 GLY CA C 47.314 . 1 369 35 35 GLY N N 104.307 . 1 370 36 36 GLY H H 8.763 . 1 371 36 36 GLY HA2 H 4.681 . 1 372 36 36 GLY HA3 H 3.199 . 1 373 36 36 GLY C C 171.701 . 1 374 36 36 GLY CA C 44.392 . 1 375 36 36 GLY N N 108.630 . 1 376 37 37 LYS H H 7.406 . 1 377 37 37 LYS HA H 4.614 . 1 378 37 37 LYS HB2 H 1.759 . 2 379 37 37 LYS HB3 H 1.623 . 2 380 37 37 LYS HG2 H 1.419 . 2 381 37 37 LYS HG3 H 1.331 . 2 382 37 37 LYS HD2 H 1.633 . 2 383 37 37 LYS HD3 H 1.546 . 2 384 37 37 LYS HE2 H 2.888 . 1 385 37 37 LYS C C 174.302 . 1 386 37 37 LYS CA C 54.319 . 1 387 37 37 LYS CB C 37.250 . 1 388 37 37 LYS CG C 25.526 . 1 389 37 37 LYS CD C 29.094 . 1 390 37 37 LYS CE C 42.202 . 1 391 37 37 LYS N N 115.119 . 1 392 38 38 PHE H H 7.844 . 1 393 38 38 PHE HA H 5.888 . 1 394 38 38 PHE HB2 H 2.744 . 2 395 38 38 PHE HB3 H 2.257 . 2 396 38 38 PHE HD1 H 6.191 . 1 397 38 38 PHE HD2 H 6.191 . 1 398 38 38 PHE HE1 H 6.693 . 1 399 38 38 PHE HE2 H 6.693 . 1 400 38 38 PHE C C 173.604 . 1 401 38 38 PHE CA C 54.852 . 1 402 38 38 PHE CB C 43.379 . 1 403 38 38 PHE CD2 C 130.456 . 1 404 38 38 PHE CE2 C 130.456 . 1 405 38 38 PHE N N 117.196 . 1 406 39 39 LEU H H 8.223 . 1 407 39 39 LEU HA H 4.604 . 1 408 39 39 LEU HB2 H 1.570 . 1 409 39 39 LEU HB3 H 1.344 . 1 410 39 39 LEU HG H 1.267 . 1 411 39 39 LEU HD1 H 0.721 . 2 412 39 39 LEU HD2 H 0.749 . 2 413 39 39 LEU CA C 52.661 . 1 414 39 39 LEU CB C 45.901 . 1 415 39 39 LEU CG C 27.058 . 1 416 39 39 LEU CD1 C 26.215 . 1 417 39 39 LEU CD2 C 23.177 . 1 418 39 39 LEU N N 119.576 . 1 419 40 40 HIS HA H 4.639 . 1 420 40 40 HIS HB2 H 3.158 . 2 421 40 40 HIS HB3 H 3.051 . 2 422 40 40 HIS HD2 H 7.105 . 1 423 40 40 HIS C C 174.694 . 1 424 40 40 HIS CA C 58.670 . 1 425 40 40 HIS CB C 31.890 . 1 426 40 40 HIS CD2 C 119.381 . 1 427 41 41 TYR H H 7.363 . 1 428 41 41 TYR HA H 4.660 . 1 429 41 41 TYR HB2 H 3.097 . 2 430 41 41 TYR HB3 H 2.807 . 2 431 41 41 TYR HD1 H 6.919 . 1 432 41 41 TYR HD2 H 6.919 . 1 433 41 41 TYR HE1 H 6.838 . 1 434 41 41 TYR HE2 H 6.838 . 1 435 41 41 TYR C C 173.023 . 1 436 41 41 TYR CA C 55.898 . 1 437 41 41 TYR CB C 40.313 . 1 438 41 41 TYR CD1 C 133.746 . 1 439 41 41 TYR CE1 C 118.051 . 1 440 41 41 TYR N N 115.005 . 1 441 42 42 LEU H H 8.252 . 1 442 42 42 LEU HA H 3.888 . 1 443 42 42 LEU HB2 H 0.747 . 2 444 42 42 LEU HB3 H 1.288 . 2 445 42 42 LEU HG H 0.694 . 1 446 42 42 LEU HD1 H 0.405 . 2 447 42 42 LEU HD2 H 0.344 . 2 448 42 42 LEU CA C 54.041 . 1 449 42 42 LEU CB C 41.096 . 1 450 42 42 LEU CG C 26.343 . 1 451 42 42 LEU CD1 C 24.585 . 1 452 42 42 LEU CD2 C 24.362 . 1 453 42 42 LEU N N 121.687 . 1 454 46 46 LYS HA H 4.234 . 1 455 46 46 LYS HB2 H 1.868 . 2 456 46 46 LYS HB3 H 1.658 . 2 457 46 46 LYS HG2 H 1.414 . 2 458 46 46 LYS HG3 H 1.317 . 2 459 46 46 LYS HD2 H 1.598 . 1 460 46 46 LYS HE2 H 2.910 . 1 461 46 46 LYS CA C 56.885 . 1 462 46 46 LYS CB C 32.542 . 1 463 46 46 LYS CG C 25.037 . 1 464 46 46 LYS CD C 28.838 . 1 465 46 46 LYS CE C 41.971 . 1 466 47 47 THR HA H 4.168 . 1 467 47 47 THR HB H 4.016 . 1 468 47 47 THR HG2 H 1.105 . 1 469 47 47 THR C C 174.186 . 1 470 47 47 THR CA C 62.706 . 1 471 47 47 THR CB C 69.762 . 1 472 47 47 THR CG2 C 22.045 . 1 473 48 48 VAL H H 7.771 . 1 474 48 48 VAL HA H 3.843 . 1 475 48 48 VAL HB H 1.857 . 1 476 48 48 VAL HG1 H 0.757 . 2 477 48 48 VAL HG2 H 0.631 . 2 478 48 48 VAL C C 174.985 . 1 479 48 48 VAL CA C 62.146 . 1 480 48 48 VAL CB C 33.167 . 1 481 48 48 VAL CG1 C 23.532 . 1 482 48 48 VAL CG2 C 21.429 . 1 483 48 48 VAL N N 123.218 . 1 484 49 49 THR H H 9.798 . 1 485 49 49 THR HA H 4.319 . 1 486 49 49 THR HB H 4.231 . 1 487 49 49 THR HG2 H 1.364 . 1 488 49 49 THR C C 176.118 . 1 489 49 49 THR CA C 62.831 . 1 490 49 49 THR CB C 69.114 . 1 491 49 49 THR CG2 C 20.565 . 1 492 49 49 THR N N 116.982 . 1 493 50 50 HIS H H 7.596 . 1 494 50 50 HIS HA H 4.916 . 1 495 50 50 HIS HB2 H 2.605 . 2 496 50 50 HIS HB3 H 2.428 . 2 497 50 50 HIS C C 172.849 . 1 498 50 50 HIS CA C 56.654 . 1 499 50 50 HIS CB C 34.649 . 1 500 50 50 HIS N N 121.799 . 1 501 51 51 ILE H H 8.996 . 1 502 51 51 ILE HA H 4.980 . 1 503 51 51 ILE HB H 1.612 . 1 504 51 51 ILE HG12 H 0.983 . 1 505 51 51 ILE HG13 H 0.728 . 1 506 51 51 ILE HG2 H 0.469 . 1 507 51 51 ILE HD1 H -0.292 . 1 508 51 51 ILE C C 174.505 . 1 509 51 51 ILE CA C 58.967 . 1 510 51 51 ILE CB C 39.153 . 1 511 51 51 ILE CG1 C 27.806 . 1 512 51 51 ILE CG2 C 16.157 . 1 513 51 51 ILE CD1 C 12.456 . 1 514 51 51 ILE N N 123.013 . 1 515 52 52 VAL H H 8.821 . 1 516 52 52 VAL HA H 5.302 . 1 517 52 52 VAL HB H 1.658 . 1 518 52 52 VAL HG1 H 0.817 . 2 519 52 52 VAL HG2 H 0.747 . 2 520 52 52 VAL C C 174.084 . 1 521 52 52 VAL CA C 59.207 . 1 522 52 52 VAL CB C 33.259 . 1 523 52 52 VAL CG1 C 21.758 . 1 524 52 52 VAL CG2 C 21.600 . 1 525 52 52 VAL N N 127.413 . 1 526 53 53 ALA H H 8.967 . 1 527 53 53 ALA HA H 4.622 . 1 528 53 53 ALA HB H 1.319 . 1 529 53 53 ALA C C 174.680 . 1 530 53 53 ALA CA C 50.910 . 1 531 53 53 ALA CB C 23.160 . 1 532 53 53 ALA N N 127.601 . 1 533 54 54 SER H H 9.303 . 1 534 54 54 SER HA H 4.657 . 1 535 54 54 SER HB2 H 3.989 . 2 536 54 54 SER HB3 H 3.903 . 2 537 54 54 SER C C 174.229 . 1 538 54 54 SER CA C 59.671 . 1 539 54 54 SER CB C 64.852 . 1 540 54 54 SER N N 113.005 . 1 541 55 55 ASN H H 7.917 . 1 542 55 55 ASN HA H 4.601 . 1 543 55 55 ASN HB2 H 2.818 . 2 544 55 55 ASN HB3 H 2.725 . 2 545 55 55 ASN HD21 H 7.669 . 2 546 55 55 ASN HD22 H 6.925 . 2 547 55 55 ASN C C 173.052 . 1 548 55 55 ASN CA C 53.125 . 1 549 55 55 ASN CB C 40.610 . 1 550 55 55 ASN N N 117.475 . 1 551 55 55 ASN ND2 N 114.006 . 1 552 56 56 LEU H H 8.792 . 1 553 56 56 LEU HA H 4.800 . 1 554 56 56 LEU HB2 H 1.553 . 1 555 56 56 LEU HB3 H 1.311 . 1 556 56 56 LEU HG H 1.427 . 1 557 56 56 LEU HD1 H 0.874 . 2 558 56 56 LEU HD2 H 0.866 . 2 559 56 56 LEU CA C 51.905 . 1 560 56 56 LEU CB C 44.592 . 1 561 56 56 LEU CG C 26.042 . 1 562 56 56 LEU CD1 C 25.594 . 1 563 56 56 LEU CD2 C 25.498 . 1 564 56 56 LEU N N 122.146 . 1 565 57 57 PRO HA H 4.565 . 1 566 57 57 PRO HB2 H 2.456 . 1 567 57 57 PRO HB3 H 1.893 . 1 568 57 57 PRO HG2 H 2.081 . 2 569 57 57 PRO HG3 H 1.938 . 2 570 57 57 PRO HD2 H 3.904 . 1 571 57 57 PRO HD3 H 3.422 . 1 572 57 57 PRO CA C 62.190 . 1 573 57 57 PRO CB C 32.499 . 1 574 57 57 PRO CG C 27.499 . 1 575 57 57 PRO CD C 50.808 . 1 576 58 58 LEU HA H 3.920 . 1 577 58 58 LEU HB2 H 1.687 . 2 578 58 58 LEU HB3 H 1.673 . 2 579 58 58 LEU HG H 1.621 . 1 580 58 58 LEU HD1 H 0.899 . 2 581 58 58 LEU HD2 H 0.941 . 2 582 58 58 LEU C C 178.806 . 1 583 58 58 LEU CA C 59.172 . 1 584 58 58 LEU CB C 41.589 . 1 585 58 58 LEU CG C 26.955 . 1 586 58 58 LEU CD1 C 24.662 . 1 587 58 58 LEU CD2 C 23.702 . 1 588 59 59 LYS H H 8.763 . 1 589 59 59 LYS HA H 3.972 . 1 590 59 59 LYS HB2 H 1.801 . 2 591 59 59 LYS HB3 H 1.730 . 2 592 59 59 LYS HG2 H 1.438 . 2 593 59 59 LYS HG3 H 1.364 . 2 594 59 59 LYS HD2 H 1.652 . 2 595 59 59 LYS HD3 H 1.654 . 2 596 59 59 LYS HE2 H 2.941 . 1 597 59 59 LYS HE3 H 2.942 . 1 598 59 59 LYS C C 179.053 . 1 599 59 59 LYS CA C 59.524 . 1 600 59 59 LYS CB C 32.411 . 1 601 59 59 LYS CG C 25.307 . 1 602 59 59 LYS CD C 29.445 . 1 603 59 59 LYS CE C 41.909 . 1 604 59 59 LYS N N 115.039 . 1 605 60 60 LYS H H 7.158 . 1 606 60 60 LYS HA H 3.960 . 1 607 60 60 LYS HB2 H 1.638 . 1 608 60 60 LYS HB3 H 1.396 . 1 609 60 60 LYS HG2 H 1.362 . 2 610 60 60 LYS HG3 H 1.246 . 2 611 60 60 LYS HD2 H 1.415 . 2 612 60 60 LYS HD3 H 1.289 . 2 613 60 60 LYS HE2 H 2.805 . 2 614 60 60 LYS HE3 H 2.802 . 2 615 60 60 LYS C C 176.874 . 1 616 60 60 LYS CA C 55.721 . 1 617 60 60 LYS CB C 31.933 . 1 618 60 60 LYS CG C 24.261 . 1 619 60 60 LYS CD C 27.671 . 1 620 60 60 LYS CE C 41.911 . 1 621 60 60 LYS N N 116.433 . 1 622 61 61 ARG H H 7.902 . 1 623 61 61 ARG HA H 3.824 . 1 624 61 61 ARG HB2 H 1.934 . 2 625 61 61 ARG HB3 H 1.891 . 2 626 61 61 ARG HG2 H 1.694 . 2 627 61 61 ARG HG3 H 1.532 . 2 628 61 61 ARG HD2 H 3.257 . 2 629 61 61 ARG HD3 H 3.134 . 2 630 61 61 ARG C C 179.213 . 1 631 61 61 ARG CA C 59.814 . 1 632 61 61 ARG CB C 29.870 . 1 633 61 61 ARG CG C 28.227 . 1 634 61 61 ARG CD C 43.725 . 1 635 61 61 ARG N N 120.369 . 1 636 62 62 ILE H H 7.727 . 1 637 62 62 ILE HA H 3.808 . 1 638 62 62 ILE HB H 1.811 . 1 639 62 62 ILE HG12 H 1.602 . 2 640 62 62 ILE HG13 H 1.158 . 2 641 62 62 ILE HG2 H 0.869 . 1 642 62 62 ILE HD1 H 0.811 . 1 643 62 62 ILE C C 178.966 . 1 644 62 62 ILE CA C 64.162 . 1 645 62 62 ILE CB C 38.019 . 1 646 62 62 ILE CG1 C 28.470 . 1 647 62 62 ILE CG2 C 17.301 . 1 648 62 62 ILE CD1 C 12.783 . 1 649 62 62 ILE N N 117.956 . 1 650 63 63 GLU H H 7.713 . 1 651 63 63 GLU HA H 3.950 . 1 652 63 63 GLU HB2 H 1.839 . 2 653 63 63 GLU HB3 H 1.639 . 2 654 63 63 GLU HG2 H 2.274 . 2 655 63 63 GLU HG3 H 2.045 . 2 656 63 63 GLU C C 178.792 . 1 657 63 63 GLU CA C 59.302 . 1 658 63 63 GLU CB C 29.822 . 1 659 63 63 GLU CG C 35.764 . 1 660 63 63 GLU N N 121.877 . 1 661 64 64 PHE H H 8.077 . 1 662 64 64 PHE HA H 5.078 . 1 663 64 64 PHE HB2 H 3.553 . 1 664 64 64 PHE HB3 H 2.959 . 1 665 64 64 PHE HD1 H 6.846 . 1 666 64 64 PHE HD2 H 6.846 . 1 667 64 64 PHE HE1 H 7.083 . 1 668 64 64 PHE HE2 H 7.083 . 1 669 64 64 PHE HZ H 7.200 . 1 670 64 64 PHE C C 175.886 . 1 671 64 64 PHE CA C 53.859 . 1 672 64 64 PHE CB C 37.431 . 1 673 64 64 PHE CD2 C 129.819 . 1 674 64 64 PHE CE2 C 130.971 . 1 675 64 64 PHE CZ C 128.801 . 1 676 64 64 PHE N N 115.684 . 1 677 65 65 ALA H H 7.290 . 1 678 65 65 ALA HA H 4.164 . 1 679 65 65 ALA HB H 1.523 . 1 680 65 65 ALA C C 178.356 . 1 681 65 65 ALA CA C 55.421 . 1 682 65 65 ALA CB C 19.243 . 1 683 65 65 ALA N N 122.616 . 1 684 66 66 ASN H H 8.602 . 1 685 66 66 ASN HA H 4.605 . 1 686 66 66 ASN HB2 H 2.626 . 2 687 66 66 ASN HB3 H 2.353 . 2 688 66 66 ASN HD21 H 7.363 . 2 689 66 66 ASN HD22 H 6.823 . 2 690 66 66 ASN C C 174.374 . 1 691 66 66 ASN CA C 53.354 . 1 692 66 66 ASN CB C 37.919 . 1 693 66 66 ASN N N 112.567 . 1 694 66 66 ASN ND2 N 112.785 . 1 695 67 67 TYR H H 7.873 . 1 696 67 67 TYR HA H 4.528 . 1 697 67 67 TYR HB2 H 2.619 . 1 698 67 67 TYR HB3 H 2.565 . 1 699 67 67 TYR HD1 H 6.791 . 1 700 67 67 TYR HD2 H 6.791 . 1 701 67 67 TYR HE1 H 6.749 . 1 702 67 67 TYR HE2 H 6.749 . 1 703 67 67 TYR C C 175.072 . 1 704 67 67 TYR CA C 56.641 . 1 705 67 67 TYR CB C 40.822 . 1 706 67 67 TYR CD1 C 132.799 . 1 707 67 67 TYR CE1 C 118.034 . 1 708 67 67 TYR N N 118.682 . 1 709 68 68 LYS H H 7.771 . 1 710 68 68 LYS HA H 3.800 . 1 711 68 68 LYS HB2 H 1.149 . 1 712 68 68 LYS HB3 H 0.412 . 1 713 68 68 LYS HG2 H 0.657 . 2 714 68 68 LYS HG3 H -0.484 . 2 715 68 68 LYS HD2 H 0.139 . 2 716 68 68 LYS HD3 H -0.451 . 2 717 68 68 LYS HE2 H 2.338 . 2 718 68 68 LYS HE3 H 2.204 . 2 719 68 68 LYS C C 174.491 . 1 720 68 68 LYS CA C 56.246 . 1 721 68 68 LYS CB C 32.664 . 1 722 68 68 LYS CG C 23.552 . 1 723 68 68 LYS CD C 28.603 . 1 724 68 68 LYS CE C 41.713 . 1 725 68 68 LYS N N 121.419 . 1 726 69 69 VAL H H 8.384 . 1 727 69 69 VAL HA H 5.182 . 1 728 69 69 VAL HB H 2.066 . 1 729 69 69 VAL HG1 H 0.848 . 2 730 69 69 VAL HG2 H 0.880 . 2 731 69 69 VAL C C 176.365 . 1 732 69 69 VAL CA C 60.879 . 1 733 69 69 VAL CB C 32.355 . 1 734 69 69 VAL CG1 C 22.400 . 1 735 69 69 VAL CG2 C 21.254 . 1 736 69 69 VAL N N 126.113 . 1 737 70 70 VAL H H 9.390 . 1 738 70 70 VAL HA H 5.377 . 1 739 70 70 VAL HB H 2.247 . 1 740 70 70 VAL HG1 H 0.718 . 2 741 70 70 VAL HG2 H 0.727 . 2 742 70 70 VAL C C 174.040 . 1 743 70 70 VAL CA C 57.849 . 1 744 70 70 VAL CB C 36.753 . 1 745 70 70 VAL CG1 C 23.368 . 1 746 70 70 VAL CG2 C 19.337 . 1 747 70 70 VAL N N 120.358 . 1 748 71 71 SER H H 8.354 . 1 749 71 71 SER HA H 5.630 . 1 750 71 71 SER HB2 H 4.624 . 2 751 71 71 SER HB3 H 4.168 . 2 752 71 71 SER CA C 60.584 . 1 753 71 71 SER CB C 60.367 . 1 754 71 71 SER N N 114.634 . 1 755 72 72 PRO HA H 4.136 . 1 756 72 72 PRO HB2 H 2.023 . 1 757 72 72 PRO HB3 H 2.027 . 1 758 72 72 PRO HG2 H 2.154 . 1 759 72 72 PRO HG3 H 1.647 . 1 760 72 72 PRO HD2 H 4.025 . 2 761 72 72 PRO HD3 H 3.724 . 2 762 72 72 PRO C C 177.193 . 1 763 72 72 PRO CA C 65.062 . 1 764 72 72 PRO CB C 32.339 . 1 765 72 72 PRO CG C 28.180 . 1 766 72 72 PRO CD C 50.339 . 1 767 73 73 ASP H H 8.427 . 1 768 73 73 ASP HA H 4.202 . 1 769 73 73 ASP HB2 H 2.865 . 1 770 73 73 ASP HB3 H 2.735 . 1 771 73 73 ASP C C 175.450 . 1 772 73 73 ASP CA C 56.426 . 1 773 73 73 ASP CB C 39.355 . 1 774 73 73 ASP N N 115.868 . 1 775 74 74 TRP H H 7.833 . 1 776 74 74 TRP HA H 2.618 . 1 777 74 74 TRP HB2 H 2.837 . 1 778 74 74 TRP HB3 H 3.118 . 1 779 74 74 TRP HD1 H 6.762 . 1 780 74 74 TRP HE1 H 10.096 . 1 781 74 74 TRP HE3 H 6.966 . 1 782 74 74 TRP HZ2 H 7.250 . 1 783 74 74 TRP HZ3 H 6.082 . 1 784 74 74 TRP HH2 H 6.009 . 1 785 74 74 TRP C C 178.472 . 1 786 74 74 TRP CA C 61.015 . 1 787 74 74 TRP CB C 28.730 . 1 788 74 74 TRP CD1 C 125.052 . 1 789 74 74 TRP CE3 C 119.909 . 1 790 74 74 TRP CZ2 C 113.792 . 1 791 74 74 TRP CZ3 C 119.909 . 1 792 74 74 TRP CH2 C 123.190 . 1 793 74 74 TRP N N 121.252 . 1 794 74 74 TRP NE1 N 129.024 . 1 795 75 75 ILE H H 6.969 . 1 796 75 75 ILE HA H 3.244 . 1 797 75 75 ILE HB H 1.950 . 1 798 75 75 ILE HG12 H 1.395 . 1 799 75 75 ILE HG13 H 0.765 . 1 800 75 75 ILE HG2 H 0.559 . 1 801 75 75 ILE HD1 H 0.502 . 1 802 75 75 ILE C C 176.728 . 1 803 75 75 ILE CA C 62.895 . 1 804 75 75 ILE CB C 37.221 . 1 805 75 75 ILE CG1 C 28.146 . 1 806 75 75 ILE CG2 C 16.816 . 1 807 75 75 ILE CD1 C 13.902 . 1 808 75 75 ILE N N 116.185 . 1 809 76 76 VAL H H 7.056 . 1 810 76 76 VAL HA H 3.196 . 1 811 76 76 VAL HB H 1.880 . 1 812 76 76 VAL HG1 H 0.893 . 2 813 76 76 VAL HG2 H 0.824 . 2 814 76 76 VAL C C 178.675 . 1 815 76 76 VAL CA C 66.945 . 1 816 76 76 VAL CB C 32.645 . 1 817 76 76 VAL CG1 C 21.186 . 1 818 76 76 VAL CG2 C 21.671 . 1 819 76 76 VAL N N 117.042 . 1 820 77 77 ASP H H 9.171 . 1 821 77 77 ASP HA H 4.304 . 1 822 77 77 ASP HB2 H 2.728 . 2 823 77 77 ASP HB3 H 2.537 . 2 824 77 77 ASP C C 178.515 . 1 825 77 77 ASP CA C 56.998 . 1 826 77 77 ASP CB C 38.850 . 1 827 77 77 ASP N N 120.009 . 1 828 78 78 SER H H 7.056 . 1 829 78 78 SER HA H 4.391 . 1 830 78 78 SER HB2 H 3.609 . 2 831 78 78 SER HB3 H 3.386 . 2 832 78 78 SER C C 175.290 . 1 833 78 78 SER CA C 62.948 . 1 834 78 78 SER CB C 63.080 . 1 835 78 78 SER N N 117.973 . 1 836 79 79 VAL H H 7.596 . 1 837 79 79 VAL HA H 2.908 . 1 838 79 79 VAL HB H 1.891 . 1 839 79 79 VAL HG1 H 0.552 . 2 840 79 79 VAL HG2 H 0.589 . 2 841 79 79 VAL C C 179.169 . 1 842 79 79 VAL CA C 66.864 . 1 843 79 79 VAL CB C 30.830 . 1 844 79 79 VAL CG1 C 23.717 . 1 845 79 79 VAL CG2 C 21.216 . 1 846 79 79 VAL N N 119.889 . 1 847 80 80 LYS H H 7.946 . 1 848 80 80 LYS HA H 3.890 . 1 849 80 80 LYS HB2 H 1.971 . 2 850 80 80 LYS HB3 H 1.944 . 2 851 80 80 LYS HG2 H 1.522 . 2 852 80 80 LYS HG3 H 1.518 . 2 853 80 80 LYS HD2 H 1.699 . 2 854 80 80 LYS HD3 H 1.717 . 2 855 80 80 LYS HE2 H 2.916 . 1 856 80 80 LYS C C 178.806 . 1 857 80 80 LYS CA C 59.779 . 1 858 80 80 LYS CB C 32.331 . 1 859 80 80 LYS CG C 24.723 . 1 860 80 80 LYS CD C 29.397 . 1 861 80 80 LYS CE C 41.952 . 1 862 80 80 LYS N N 121.062 . 1 863 81 81 GLU H H 8.063 . 1 864 81 81 GLU HA H 4.128 . 1 865 81 81 GLU HB2 H 2.226 . 2 866 81 81 GLU HB3 H 1.830 . 2 867 81 81 GLU HG2 H 2.406 . 2 868 81 81 GLU HG3 H 2.324 . 2 869 81 81 GLU C C 174.912 . 1 870 81 81 GLU CA C 56.470 . 1 871 81 81 GLU CB C 29.613 . 1 872 81 81 GLU CG C 36.512 . 1 873 81 81 GLU N N 115.870 . 1 874 82 82 ALA H H 7.931 . 1 875 82 82 ALA HA H 3.708 . 1 876 82 82 ALA HB H 1.366 . 1 877 82 82 ALA C C 175.711 . 1 878 82 82 ALA CA C 52.461 . 1 879 82 82 ALA CB C 16.581 . 1 880 82 82 ALA N N 122.380 . 1 881 83 83 ARG H H 8.165 . 1 882 83 83 ARG HA H 4.190 . 1 883 83 83 ARG HB2 H 1.665 . 2 884 83 83 ARG HB3 H 1.541 . 2 885 83 83 ARG HG2 H 1.332 . 1 886 83 83 ARG HG3 H 1.209 . 1 887 83 83 ARG HD2 H 3.103 . 2 888 83 83 ARG HD3 H 3.066 . 2 889 83 83 ARG C C 172.050 . 1 890 83 83 ARG CA C 55.162 . 1 891 83 83 ARG CB C 32.355 . 1 892 83 83 ARG CG C 26.239 . 1 893 83 83 ARG CD C 43.602 . 1 894 83 83 ARG N N 115.619 . 1 895 84 84 LEU H H 8.325 . 1 896 84 84 LEU HA H 3.716 . 1 897 84 84 LEU HB2 H 1.830 . 2 898 84 84 LEU HB3 H 1.295 . 2 899 84 84 LEU HG H 1.605 . 1 900 84 84 LEU HD1 H 1.058 . 2 901 84 84 LEU HD2 H 0.658 . 2 902 84 84 LEU C C 176.917 . 1 903 84 84 LEU CA C 54.985 . 1 904 84 84 LEU CB C 41.311 . 1 905 84 84 LEU CG C 26.731 . 1 906 84 84 LEU CD1 C 26.067 . 1 907 84 84 LEU CD2 C 24.585 . 1 908 84 84 LEU N N 120.648 . 1 909 85 85 LEU H H 7.946 . 1 910 85 85 LEU HA H 4.597 . 1 911 85 85 LEU HB2 H 1.594 . 1 912 85 85 LEU HB3 H 1.722 . 1 913 85 85 LEU HG H 0.948 . 1 914 85 85 LEU HD1 H 0.955 . 2 915 85 85 LEU HD2 H 0.826 . 2 916 85 85 LEU CA C 53.648 . 1 917 85 85 LEU CB C 40.363 . 1 918 85 85 LEU CG C 26.538 . 1 919 85 85 LEU CD1 C 26.538 . 1 920 85 85 LEU CD2 C 21.936 . 1 921 85 85 LEU N N 132.955 . 1 922 86 86 PRO HA H 4.585 . 1 923 86 86 PRO HB2 H 2.272 . 1 924 86 86 PRO HB3 H 1.861 . 1 925 86 86 PRO HG2 H 2.158 . 2 926 86 86 PRO HG3 H 2.041 . 2 927 86 86 PRO HD2 H 3.677 . 1 928 86 86 PRO HD3 H 3.893 . 1 929 86 86 PRO C C 178.835 . 1 930 86 86 PRO CA C 63.775 . 1 931 86 86 PRO CB C 31.549 . 1 932 86 86 PRO CG C 28.163 . 1 933 86 86 PRO CD C 50.871 . 1 934 87 87 TRP H H 8.369 . 1 935 87 87 TRP HA H 3.635 . 1 936 87 87 TRP HB2 H 2.731 . 2 937 87 87 TRP HB3 H 2.606 . 2 938 87 87 TRP HD1 H 7.564 . 1 939 87 87 TRP HE1 H 10.451 . 1 940 87 87 TRP HE3 H 7.031 . 1 941 87 87 TRP HZ2 H 7.456 . 1 942 87 87 TRP HZ3 H 7.142 . 1 943 87 87 TRP HH2 H 7.231 . 1 944 87 87 TRP C C 177.963 . 1 945 87 87 TRP CA C 59.553 . 1 946 87 87 TRP CB C 26.961 . 1 947 87 87 TRP CD1 C 127.670 . 1 948 87 87 TRP CE3 C 120.067 . 1 949 87 87 TRP CZ2 C 114.873 . 1 950 87 87 TRP CZ3 C 121.915 . 1 951 87 87 TRP CH2 C 125.343 . 1 952 87 87 TRP N N 128.323 . 1 953 87 87 TRP NE1 N 131.100 . 1 954 88 88 GLN H H 8.354 . 1 955 88 88 GLN HA H 2.905 . 1 956 88 88 GLN HB2 H 1.330 . 2 957 88 88 GLN HB3 H 1.224 . 2 958 88 88 GLN HG2 H 1.898 . 2 959 88 88 GLN HG3 H 0.479 . 2 960 88 88 GLN HE21 H 7.333 . 2 961 88 88 GLN HE22 H 6.444 . 2 962 88 88 GLN C C 178.196 . 1 963 88 88 GLN CA C 59.922 . 1 964 88 88 GLN CB C 26.460 . 1 965 88 88 GLN CG C 32.840 . 1 966 88 88 GLN N N 120.928 . 1 967 88 88 GLN NE2 N 109.854 . 1 968 89 89 ASN H H 7.304 . 1 969 89 89 ASN HA H 4.299 . 1 970 89 89 ASN HB2 H 2.811 . 2 971 89 89 ASN HB3 H 2.544 . 2 972 89 89 ASN HD21 H 7.683 . 2 973 89 89 ASN HD22 H 6.954 . 2 974 89 89 ASN C C 174.752 . 1 975 89 89 ASN CA C 54.131 . 1 976 89 89 ASN CB C 37.361 . 1 977 89 89 ASN N N 116.452 . 1 978 89 89 ASN ND2 N 109.976 . 1 979 90 90 TYR H H 8.048 . 1 980 90 90 TYR HA H 4.614 . 1 981 90 90 TYR HB2 H 3.856 . 1 982 90 90 TYR HB3 H 2.615 . 1 983 90 90 TYR HD1 H 7.252 . 1 984 90 90 TYR HD2 H 7.252 . 1 985 90 90 TYR HE1 H 6.790 . 1 986 90 90 TYR HE2 H 6.790 . 1 987 90 90 TYR C C 174.534 . 1 988 90 90 TYR CA C 57.534 . 1 989 90 90 TYR CB C 40.153 . 1 990 90 90 TYR CD1 C 134.130 . 1 991 90 90 TYR CE1 C 118.405 . 1 992 90 90 TYR N N 118.336 . 1 993 91 91 SER H H 7.012 . 1 994 91 91 SER HA H 5.015 . 1 995 91 91 SER HB2 H 4.088 . 2 996 91 91 SER HB3 H 3.978 . 2 997 91 91 SER C C 176.205 . 1 998 91 91 SER CA C 58.037 . 1 999 91 91 SER CB C 64.342 . 1 1000 91 91 SER N N 114.053 . 1 1001 92 92 LEU H H 8.777 . 1 1002 92 92 LEU HA H 4.605 . 1 1003 92 92 LEU HB2 H 1.700 . 1 1004 92 92 LEU HB3 H 1.491 . 1 1005 92 92 LEU HG H 1.700 . 1 1006 92 92 LEU HD1 H 0.809 . 2 1007 92 92 LEU HD2 H 0.881 . 2 1008 92 92 LEU C C 177.687 . 1 1009 92 92 LEU CA C 55.405 . 1 1010 92 92 LEU CB C 42.887 . 1 1011 92 92 LEU CG C 27.967 . 1 1012 92 92 LEU CD1 C 25.447 . 1 1013 92 92 LEU CD2 C 23.422 . 1 1014 92 92 LEU N N 126.106 . 1 1015 93 93 THR H H 8.252 . 1 1016 93 93 THR HA H 4.489 . 1 1017 93 93 THR HB H 4.417 . 1 1018 93 93 THR HG2 H 1.198 . 1 1019 93 93 THR C C 173.851 . 1 1020 93 93 THR CA C 61.318 . 1 1021 93 93 THR CB C 69.853 . 1 1022 93 93 THR CG2 C 21.598 . 1 1023 93 93 THR N N 112.458 . 1 1024 94 94 SER H H 7.946 . 1 1025 94 94 SER HA H 4.300 . 1 1026 94 94 SER HB2 H 3.879 . 2 1027 94 94 SER HB3 H 3.890 . 2 1028 94 94 SER CA C 60.001 . 1 1029 94 94 SER CB C 64.870 . 1 1030 94 94 SER N N 123.330 . 1 stop_ save_