data_27168 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C chemical shift assignments of the micelle immersed C-terminal FATC domain of the human DNA-dependent protein kinase catalytic subunit (DNA-PKcs) fused to the B1 domain of streptococcal protein G (GB1) ; _BMRB_accession_number 27168 _BMRB_flat_file_name bmr27168.str _Entry_type original _Submission_date 2017-07-06 _Accession_date 2017-07-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Publication title: 1H, 15N, and 13C chemical shift assignments of the micelle immersed C-terminal FATC domains of the human protein kinases ataxia-telangiectasia mutated (ATM) and DNA-dependent protein kinase catalytic subunit (DNA-PKcs) fused to the B1 domain of streptococcal protein G (GB1) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Abd Rahim' 'Munirah Sufiyah' . . 2 Dames Sonja A. . 3 Sommer Lisa AM. . 4 Shaad Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 475 "13C chemical shifts" 288 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27167 ; 1H, 15N, and 13C chemical shift assignments of the micelle immersed C-terminal FATC domain of the human protein kinase ataxia-telangiectasia mutated (ATM) fused to the B1 domain of streptococcal protein G (GB1) ; stop_ _Original_release_date 2017-07-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N, and 13C chemical shift assignments of the micelle immersed FAT C-terminal (FATC) domains of the human protein kinases ataxia-telangiectasia mutated (ATM) and DNA-dependent protein kinase catalytic subunit (DNA-PKcs) fused to the B1 domain of streptococcal protein G (GB1) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29349619 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rahim M. SA. . 2 Sommer L. AM. . 3 Wacker A. . . 4 Schaad M. . . 5 Dames S. A. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _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 2018 _Details . loop_ _Keyword ATM 'FATC domain' 'NMR spectroscopy' PIKKs 'membrane mimetic' 'protein-lipid interactions' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; NMR- and CD-Monitored Lipid Binding Studies Suggest a General Role for the FATC domain as Membrane Anchor of Phosphatidyl-Inositol-3 Kinase-Related Kinases (PIKKs) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23671275 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sommer Lisa A.M. . 2 Shaad Martin . . 3 Dames Sonja A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full . _Journal_volume 288 _Journal_issue 27 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 20046 _Page_last 20063 _Year 2013 _Details . loop_ _Keyword ATM 'FATC domain' 'NMR spectroscopy' PIKKs 'membrane mimetic' 'protein-lipid interactions' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gb1ent-dnapkfatc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gb1ent-dnapkfatc $hdnapkfatc stop_ _System_molecular_weight 11170.25 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'The fusion protein consists of 100 amino acid residues' save_ ######################## # Monomeric polymers # ######################## save_hdnapkfatc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hdnapkfatc _Molecular_mass 11170.25 _Mol_thiol_state 'all free' loop_ _Biological_function 'ser/thr kinase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MQYKLALNGKTLKGETTTEA VDAATAEKVVKQFANDNGVD GEWTYDDATKTFTVTELVPR GSDDDDKSGLSEETQVKCLM DQATDPNILGRTWEGWEPWM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 TYR 4 4 LYS 5 5 LEU 6 6 ALA 7 7 LEU 8 8 ASN 9 9 GLY 10 10 LYS 11 11 THR 12 12 LEU 13 13 LYS 14 14 GLY 15 15 GLU 16 16 THR 17 17 THR 18 18 THR 19 19 GLU 20 20 ALA 21 21 VAL 22 22 ASP 23 23 ALA 24 24 ALA 25 25 THR 26 26 ALA 27 27 GLU 28 28 LYS 29 29 VAL 30 30 VAL 31 31 LYS 32 32 GLN 33 33 PHE 34 34 ALA 35 35 ASN 36 36 ASP 37 37 ASN 38 38 GLY 39 39 VAL 40 40 ASP 41 41 GLY 42 42 GLU 43 43 TRP 44 44 THR 45 45 TYR 46 46 ASP 47 47 ASP 48 48 ALA 49 49 THR 50 50 LYS 51 51 THR 52 52 PHE 53 53 THR 54 54 VAL 55 55 THR 56 56 GLU 57 57 LEU 58 58 VAL 59 59 PRO 60 60 ARG 61 61 GLY 62 62 SER 63 63 ASP 64 64 ASP 65 65 ASP 66 66 ASP 67 67 LYS 68 68 SER 69 69 GLY 70 70 LEU 71 71 SER 72 72 GLU 73 73 GLU 74 74 THR 75 75 GLN 76 76 VAL 77 77 LYS 78 78 CYS 79 79 LEU 80 80 MET 81 81 ASP 82 82 GLN 83 83 ALA 84 84 THR 85 85 ASP 86 86 PRO 87 87 ASN 88 88 ILE 89 89 LEU 90 90 GLY 91 91 ARG 92 92 THR 93 93 TRP 94 94 GLU 95 95 GLY 96 96 TRP 97 97 GLU 98 98 PRO 99 99 TRP 100 100 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hdnapkfatc Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $hdnapkfatc 'recombinant technology' . Escherichia coli BL21 (DE3) pGEV2 ; pGEV2 ref: Huth, J. R., C. A. Bewley, G. M. Clore, A. M. Gronenborn, B. M. Jackson and A. G. Hinnebusch (1997). "Design of an expression system for detecting folded protein domains and mapping macromolecular interactions by NMR." Protein Science 6(11): 2359-2364 ; 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 $hdnapkfatc 0.4 mM '[U-100% 13C; U-100% 15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' DPC 150 mM '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hdnapkfatc 0.4 mM '[U-100% 15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' DPC 150 mM '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 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_AV_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'equipped with cryogenic probe' save_ save_AV_750 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _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_2 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_15N_T1_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_2 save_ save_15N_T2_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_2 save_ save_{1H}-15N-NOE_12 _Saveframe_category NMR_applied_experiment _Experiment_name {1H}-15N-NOE _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM TRIS, 100 mM NaCl, 0.2 % NaN3, 150 mM deuterated dodecylphosphocholine' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCA' '3D C(CO)NH' '15N T1' '15N T2' {1H}-15N-NOE stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name gb1ent-dnapkfatc _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.231 . 1 2 1 1 MET HB2 H 2.269 . 2 3 1 1 MET HB3 H 2.124 . 2 4 1 1 MET HG2 H 2.470 . 2 5 1 1 MET HG3 H 2.219 . 2 6 1 1 MET HE H 2.175 . 1 7 1 1 MET CA C 54.741 . 1 8 1 1 MET CB C 32.734 . 1 9 1 1 MET CG C 30.795 . 1 10 1 1 MET CE C 16.405 . 1 11 2 2 GLN H H 8.390 . 1 12 2 2 GLN HA H 5.023 . 1 13 2 2 GLN HB2 H 2.075 . 2 14 2 2 GLN HB3 H 2.022 . 2 15 2 2 GLN HG2 H 2.419 . 2 16 2 2 GLN HG3 H 2.147 . 2 17 2 2 GLN HE21 H 7.882 . 2 18 2 2 GLN HE22 H 6.955 . 2 19 2 2 GLN CA C 55.999 . 1 20 2 2 GLN CB C 30.522 . 1 21 2 2 GLN CG C 35.206 . 1 22 2 2 GLN N N 123.843 . 1 23 2 2 GLN NE2 N 112.670 . 1 24 3 3 TYR H H 9.125 . 1 25 3 3 TYR HA H 5.396 . 1 26 3 3 TYR HB2 H 3.457 . 2 27 3 3 TYR HB3 H 2.771 . 2 28 3 3 TYR CA C 57.318 . 1 29 3 3 TYR CB C 43.563 . 1 30 3 3 TYR N N 124.641 . 1 31 4 4 LYS H H 9.222 . 1 32 4 4 LYS HA H 5.292 . 1 33 4 4 LYS HB2 H 2.004 . 2 34 4 4 LYS HB3 H 2.004 . 2 35 4 4 LYS HG2 H 1.497 . 2 36 4 4 LYS HG3 H 1.367 . 2 37 4 4 LYS HD2 H 1.662 . 2 38 4 4 LYS HD3 H 1.662 . 2 39 4 4 LYS HE2 H 2.938 . 2 40 4 4 LYS HE3 H 2.938 . 2 41 4 4 LYS CA C 55.321 . 1 42 4 4 LYS CB C 36.065 . 1 43 4 4 LYS CG C 25.535 . 1 44 4 4 LYS CD C 29.236 . 1 45 4 4 LYS CE C 42.133 . 1 46 4 4 LYS N N 121.748 . 1 47 5 5 LEU H H 8.591 . 1 48 5 5 LEU HA H 4.983 . 1 49 5 5 LEU CA C 52.825 . 1 50 5 5 LEU CB C 42.533 . 1 51 5 5 LEU N N 125.892 . 1 52 6 6 ALA H H 9.314 . 1 53 6 6 ALA HA H 4.846 . 1 54 6 6 ALA CA C 50.632 . 1 55 6 6 ALA CB C 19.930 . 1 56 6 6 ALA N N 130.072 . 1 57 7 7 LEU H H 8.596 . 1 58 7 7 LEU HA H 4.544 . 1 59 7 7 LEU HB2 H 1.467 . 2 60 7 7 LEU HB3 H 1.467 . 2 61 7 7 LEU HG H 1.384 . 1 62 7 7 LEU HD1 H 0.809 . 4 63 7 7 LEU HD2 H 0.765 . 4 64 7 7 LEU CA C 54.451 . 1 65 7 7 LEU CB C 42.710 . 1 66 7 7 LEU CG C 27.449 . 1 67 7 7 LEU CD1 C 25.872 . 2 68 7 7 LEU CD2 C 25.444 . 2 69 7 7 LEU N N 122.427 . 1 70 8 8 ASN H H 8.854 . 1 71 8 8 ASN HA H 5.220 . 1 72 8 8 ASN HB2 H 2.951 . 2 73 8 8 ASN HB3 H 2.656 . 2 74 8 8 ASN HD21 H 7.172 . 2 75 8 8 ASN HD22 H 6.909 . 2 76 8 8 ASN CA C 51.700 . 1 77 8 8 ASN CB C 38.790 . 1 78 8 8 ASN N N 125.357 . 1 79 8 8 ASN ND2 N 111.815 . 1 80 9 9 GLY H H 8.034 . 1 81 9 9 GLY HA2 H 4.484 . 2 82 9 9 GLY HA3 H 4.070 . 2 83 9 9 GLY CA C 44.812 . 1 84 9 9 GLY N N 110.553 . 1 85 10 10 LYS H H 9.114 . 1 86 10 10 LYS HA H 4.118 . 1 87 10 10 LYS HB2 H 1.877 . 2 88 10 10 LYS HB3 H 1.877 . 2 89 10 10 LYS HG2 H 1.498 . 2 90 10 10 LYS HD2 H 1.701 . 2 91 10 10 LYS HD3 H 1.701 . 2 92 10 10 LYS HE2 H 3.044 . 2 93 10 10 LYS CA C 59.030 . 1 94 10 10 LYS CB C 32.762 . 1 95 10 10 LYS CG C 25.059 . 1 96 10 10 LYS CD C 29.301 . 1 97 10 10 LYS CE C 42.183 . 1 98 10 10 LYS N N 121.238 . 1 99 11 11 THR H H 8.816 . 1 100 11 11 THR HA H 4.415 . 1 101 11 11 THR HB H 4.278 . 1 102 11 11 THR HG2 H 1.205 . 1 103 11 11 THR CA C 62.168 . 1 104 11 11 THR CB C 69.722 . 1 105 11 11 THR CG2 C 22.010 . 1 106 11 11 THR N N 109.643 . 1 107 12 12 LEU H H 7.449 . 1 108 12 12 LEU HA H 4.469 . 1 109 12 12 LEU HB2 H 1.558 . 2 110 12 12 LEU HB3 H 1.495 . 2 111 12 12 LEU HG H 1.470 . 1 112 12 12 LEU HD1 H 0.846 . 4 113 12 12 LEU HD2 H 0.917 . 4 114 12 12 LEU CA C 55.204 . 1 115 12 12 LEU CB C 43.687 . 1 116 12 12 LEU CG C 27.300 . 1 117 12 12 LEU CD1 C 25.142 . 2 118 12 12 LEU CD2 C 24.259 . 2 119 12 12 LEU N N 124.730 . 1 120 13 13 LYS H H 8.194 . 1 121 13 13 LYS HA H 5.055 . 1 122 13 13 LYS HB2 H 1.916 . 2 123 13 13 LYS HB3 H 1.790 . 2 124 13 13 LYS HG2 H 1.498 . 2 125 13 13 LYS HD2 H 1.767 . 2 126 13 13 LYS HE2 H 3.036 . 2 127 13 13 LYS HE3 H 3.013 . 2 128 13 13 LYS CA C 54.378 . 1 129 13 13 LYS CB C 35.120 . 1 130 13 13 LYS CG C 25.110 . 1 131 13 13 LYS CD C 29.373 . 1 132 13 13 LYS CE C 42.622 . 1 133 13 13 LYS N N 123.661 . 1 134 14 14 GLY H H 8.437 . 1 135 14 14 GLY HA2 H 4.250 . 2 136 14 14 GLY CA C 45.213 . 1 137 14 14 GLY N N 109.854 . 1 138 15 15 GLU H H 8.495 . 1 139 15 15 GLU HA H 5.634 . 1 140 15 15 GLU HB2 H 2.045 . 2 141 15 15 GLU HB3 H 1.980 . 2 142 15 15 GLU HG2 H 2.201 . 2 143 15 15 GLU CA C 54.857 . 1 144 15 15 GLU CB C 33.731 . 1 145 15 15 GLU CG C 36.192 . 1 146 15 15 GLU N N 119.516 . 1 147 16 16 THR H H 8.679 . 1 148 16 16 THR HA H 4.783 . 1 149 16 16 THR HB H 4.002 . 1 150 16 16 THR HG2 H 0.602 . 1 151 16 16 THR CA C 60.529 . 1 152 16 16 THR CB C 69.777 . 1 153 16 16 THR CG2 C 19.509 . 1 154 16 16 THR N N 116.095 . 1 155 17 17 THR H H 8.174 . 1 156 17 17 THR HA H 5.865 . 1 157 17 17 THR HB H 4.333 . 1 158 17 17 THR HG2 H 1.227 . 1 159 17 17 THR CA C 60.034 . 1 160 17 17 THR CB C 73.251 . 1 161 17 17 THR CG2 C 21.571 . 1 162 17 17 THR N N 112.368 . 1 163 18 18 THR H H 9.051 . 1 164 18 18 THR HA H 4.717 . 1 165 18 18 THR HB H 3.892 . 1 166 18 18 THR HG2 H 0.548 . 1 167 18 18 THR CA C 62.388 . 1 168 18 18 THR CB C 70.225 . 1 169 18 18 THR CG2 C 19.179 . 1 170 18 18 THR N N 115.140 . 1 171 19 19 GLU H H 7.995 . 1 172 19 19 GLU HA H 5.220 . 1 173 19 19 GLU HB2 H 2.003 . 2 174 19 19 GLU HB3 H 1.988 . 2 175 19 19 GLU HG2 H 2.333 . 2 176 19 19 GLU HG3 H 2.114 . 2 177 19 19 GLU CA C 54.504 . 1 178 19 19 GLU CB C 30.440 . 1 179 19 19 GLU CG C 35.679 . 1 180 19 19 GLU N N 126.245 . 1 181 20 20 ALA H H 9.386 . 1 182 20 20 ALA HA H 4.986 . 1 183 20 20 ALA HB H 1.396 . 1 184 20 20 ALA CA C 50.911 . 1 185 20 20 ALA CB C 23.759 . 1 186 20 20 ALA N N 127.666 . 1 187 21 21 VAL H H 8.548 . 1 188 21 21 VAL HA H 4.162 . 1 189 21 21 VAL HB H 2.243 . 1 190 21 21 VAL HG1 H 1.050 . 4 191 21 21 VAL HG2 H 1.059 . 4 192 21 21 VAL CA C 63.656 . 1 193 21 21 VAL CB C 32.083 . 1 194 21 21 VAL CG1 C 20.082 . 2 195 21 21 VAL CG2 C 20.959 . 2 196 21 21 VAL N N 116.102 . 1 197 22 22 ASP H H 7.377 . 1 198 22 22 ASP HA H 4.827 . 1 199 22 22 ASP HB2 H 3.090 . 2 200 22 22 ASP HB3 H 3.034 . 2 201 22 22 ASP CA C 52.539 . 1 202 22 22 ASP CB C 42.220 . 1 203 22 22 ASP N N 115.366 . 1 204 23 23 ALA H H 8.335 . 1 205 23 23 ALA HA H 3.317 . 1 206 23 23 ALA HB H 1.212 . 1 207 23 23 ALA CA C 54.652 . 1 208 23 23 ALA CB C 17.528 . 1 209 23 23 ALA N N 121.757 . 1 210 24 24 ALA H H 8.114 . 1 211 24 24 ALA HA H 4.011 . 1 212 24 24 ALA HB H 1.344 . 1 213 24 24 ALA CA C 54.835 . 1 214 24 24 ALA CB C 17.942 . 1 215 24 24 ALA N N 120.781 . 1 216 25 25 THR H H 8.327 . 1 217 25 25 THR HA H 3.747 . 1 218 25 25 THR HB H 4.076 . 1 219 25 25 THR HG2 H 1.278 . 1 220 25 25 THR CA C 66.974 . 1 221 25 25 THR CB C 67.975 . 1 222 25 25 THR CG2 C 21.132 . 1 223 25 25 THR N N 116.626 . 1 224 26 26 ALA H H 7.230 . 1 225 26 26 ALA HA H 3.156 . 1 226 26 26 ALA HB H 0.622 . 1 227 26 26 ALA CA C 54.938 . 1 228 26 26 ALA CB C 17.639 . 1 229 26 26 ALA N N 123.947 . 1 230 27 27 GLU H H 8.362 . 1 231 27 27 GLU HA H 2.691 . 1 232 27 27 GLU HB2 H 1.986 . 2 233 27 27 GLU HB3 H 1.714 . 2 234 27 27 GLU HG2 H 1.686 . 2 235 27 27 GLU CA C 59.720 . 1 236 27 27 GLU CB C 29.080 . 1 237 27 27 GLU CG C 35.589 . 1 238 27 27 GLU N N 116.912 . 1 239 28 28 LYS H H 6.995 . 1 240 28 28 LYS HA H 3.774 . 1 241 28 28 LYS HB2 H 1.887 . 2 242 28 28 LYS HG2 H 1.588 . 2 243 28 28 LYS HG3 H 1.372 . 2 244 28 28 LYS HD2 H 1.662 . 2 245 28 28 LYS HE2 H 2.937 . 2 246 28 28 LYS CA C 59.764 . 1 247 28 28 LYS CB C 32.361 . 1 248 28 28 LYS CG C 25.125 . 1 249 28 28 LYS CD C 29.256 . 1 250 28 28 LYS N N 116.775 . 1 251 29 29 VAL H H 7.387 . 1 252 29 29 VAL HA H 3.657 . 1 253 29 29 VAL HB H 1.798 . 1 254 29 29 VAL HG1 H 0.825 . 4 255 29 29 VAL HG2 H 0.950 . 4 256 29 29 VAL CA C 66.087 . 1 257 29 29 VAL CB C 31.803 . 1 258 29 29 VAL CG1 C 20.429 . 2 259 29 29 VAL CG2 C 21.770 . 2 260 29 29 VAL N N 120.875 . 1 261 30 30 VAL H H 8.539 . 1 262 30 30 VAL HA H 4.840 . 1 263 30 30 VAL CA C 56.854 . 1 264 30 30 VAL CB C 37.542 . 1 265 30 30 VAL N N 120.715 . 1 266 31 31 LYS H H 9.144 . 1 267 31 31 LYS HA H 4.191 . 1 268 31 31 LYS HB2 H 1.724 . 2 269 31 31 LYS HB3 H 1.597 . 2 270 31 31 LYS HG2 H 0.897 . 2 271 31 31 LYS HG3 H 0.546 . 2 272 31 31 LYS HD2 H 1.168 . 2 273 31 31 LYS HD3 H 1.088 . 2 274 31 31 LYS HE2 H 1.963 . 2 275 31 31 LYS HE3 H 1.712 . 2 276 31 31 LYS CA C 59.866 . 1 277 31 31 LYS CB C 31.703 . 1 278 31 31 LYS CG C 25.813 . 1 279 31 31 LYS CD C 28.944 . 1 280 31 31 LYS CE C 41.431 . 1 281 31 31 LYS N N 122.928 . 1 282 32 32 GLN H H 7.538 . 1 283 32 32 GLN HA H 4.102 . 1 284 32 32 GLN HB2 H 2.297 . 2 285 32 32 GLN HB3 H 2.258 . 2 286 32 32 GLN HG2 H 2.495 . 2 287 32 32 GLN HG3 H 2.469 . 2 288 32 32 GLN HE21 H 6.932 . 2 289 32 32 GLN HE22 H 7.970 . 2 290 32 32 GLN CA C 58.787 . 1 291 32 32 GLN CB C 28.195 . 1 292 32 32 GLN CG C 33.532 . 1 293 32 32 GLN N N 120.057 . 1 294 32 32 GLN NE2 N 115.460 . 1 295 33 33 PHE H H 8.255 . 1 296 33 33 PHE HA H 4.349 . 1 297 33 33 PHE HB2 H 3.365 . 2 298 33 33 PHE CA C 61.737 . 1 299 33 33 PHE CB C 38.552 . 1 300 33 33 PHE N N 120.654 . 1 301 34 34 ALA H H 9.210 . 1 302 34 34 ALA HA H 3.860 . 1 303 34 34 ALA HB H 1.893 . 1 304 34 34 ALA CA C 56.240 . 1 305 34 34 ALA CB C 17.928 . 1 306 34 34 ALA N N 122.915 . 1 307 35 35 ASN H H 8.337 . 1 308 35 35 ASN HA H 4.503 . 1 309 35 35 ASN HB2 H 2.987 . 2 310 35 35 ASN HD21 H 7.666 . 2 311 35 35 ASN HD22 H 7.016 . 2 312 35 35 ASN CA C 56.944 . 1 313 35 35 ASN CB C 38.923 . 1 314 35 35 ASN N N 117.886 . 1 315 35 35 ASN ND2 N 112.570 . 1 316 36 36 ASP H H 8.934 . 1 317 36 36 ASP HA H 4.422 . 1 318 36 36 ASP HB2 H 2.790 . 2 319 36 36 ASP HB3 H 2.632 . 2 320 36 36 ASP CA C 56.969 . 1 321 36 36 ASP CB C 40.115 . 1 322 36 36 ASP N N 121.400 . 1 323 37 37 ASN H H 7.462 . 1 324 37 37 ASN HA H 4.682 . 1 325 37 37 ASN HB2 H 2.742 . 2 326 37 37 ASN HB3 H 2.158 . 2 327 37 37 ASN HD21 H 6.745 . 2 328 37 37 ASN HD22 H 6.458 . 2 329 37 37 ASN CA C 53.806 . 1 330 37 37 ASN CB C 40.175 . 1 331 37 37 ASN N N 115.451 . 1 332 37 37 ASN ND2 N 115.486 . 1 333 38 38 GLY H H 7.841 . 1 334 38 38 GLY HA2 H 3.986 . 2 335 38 38 GLY CA C 47.057 . 1 336 38 38 GLY N N 108.595 . 1 337 39 39 VAL H H 8.194 . 1 338 39 39 VAL HA H 4.227 . 1 339 39 39 VAL HB H 1.850 . 1 340 39 39 VAL HG1 H 0.858 . 4 341 39 39 VAL HG2 H 0.724 . 4 342 39 39 VAL CA C 61.945 . 1 343 39 39 VAL CB C 33.390 . 1 344 39 39 VAL CG1 C 21.358 . 2 345 39 39 VAL CG2 C 21.409 . 2 346 39 39 VAL N N 120.506 . 1 347 40 40 ASP H H 8.540 . 1 348 40 40 ASP HA H 4.957 . 1 349 40 40 ASP HB2 H 2.769 . 2 350 40 40 ASP HB3 H 2.661 . 2 351 40 40 ASP CA C 52.526 . 1 352 40 40 ASP CB C 43.416 . 1 353 40 40 ASP N N 127.194 . 1 354 41 41 GLY H H 8.148 . 1 355 41 41 GLY HA2 H 4.216 . 2 356 41 41 GLY HA3 H 3.890 . 2 357 41 41 GLY CA C 45.632 . 1 358 41 41 GLY N N 107.890 . 1 359 42 42 GLU H H 8.359 . 1 360 42 42 GLU HA H 4.774 . 1 361 42 42 GLU HB2 H 2.102 . 2 362 42 42 GLU HB3 H 2.025 . 2 363 42 42 GLU HG2 H 2.372 . 2 364 42 42 GLU HG3 H 2.291 . 2 365 42 42 GLU CA C 55.526 . 1 366 42 42 GLU CB C 31.447 . 1 367 42 42 GLU CG C 36.256 . 1 368 42 42 GLU N N 121.124 . 1 369 43 43 TRP H H 9.354 . 1 370 43 43 TRP HA H 5.392 . 1 371 43 43 TRP HB2 H 3.398 . 2 372 43 43 TRP HB3 H 3.232 . 2 373 43 43 TRP HE1 H 10.541 . 9 374 43 43 TRP CA C 57.884 . 1 375 43 43 TRP CB C 30.478 . 1 376 43 43 TRP N N 128.455 . 1 377 43 43 TRP NE1 N 130.554 . 1 378 44 44 THR H H 9.274 . 1 379 44 44 THR HA H 4.862 . 1 380 44 44 THR HB H 4.280 . 1 381 44 44 THR HG2 H 1.255 . 1 382 44 44 THR CA C 60.710 . 1 383 44 44 THR CB C 72.349 . 1 384 44 44 THR CG2 C 22.061 . 1 385 44 44 THR N N 115.050 . 1 386 45 45 TYR H H 8.670 . 1 387 45 45 TYR HA H 5.045 . 1 388 45 45 TYR HB2 H 2.936 . 2 389 45 45 TYR HB3 H 2.565 . 2 390 45 45 TYR CA C 57.024 . 1 391 45 45 TYR CB C 41.646 . 1 392 45 45 TYR N N 121.399 . 1 393 46 46 ASP H H 7.503 . 1 394 46 46 ASP HA H 4.643 . 1 395 46 46 ASP HB2 H 2.660 . 2 396 46 46 ASP HB3 H 2.321 . 2 397 46 46 ASP CA C 51.826 . 1 398 46 46 ASP CB C 43.213 . 1 399 46 46 ASP N N 128.439 . 1 400 47 47 ASP H H 8.647 . 1 401 47 47 ASP HA H 4.209 . 1 402 47 47 ASP HB2 H 2.585 . 2 403 47 47 ASP HB3 H 2.889 . 2 404 47 47 ASP CA C 56.323 . 1 405 47 47 ASP CB C 42.185 . 1 406 47 47 ASP N N 125.137 . 1 407 48 48 ALA H H 8.400 . 1 408 48 48 ALA HA H 4.172 . 1 409 48 48 ALA HB H 1.557 . 1 410 48 48 ALA CA C 55.110 . 1 411 48 48 ALA CB C 18.340 . 1 412 48 48 ALA N N 120.179 . 1 413 49 49 THR H H 7.064 . 1 414 49 49 THR HA H 4.435 . 1 415 49 49 THR HB H 4.444 . 1 416 49 49 THR HG2 H 1.128 . 1 417 49 49 THR CA C 60.503 . 1 418 49 49 THR CB C 70.266 . 1 419 49 49 THR CG2 C 21.292 . 1 420 49 49 THR N N 103.662 . 1 421 50 50 LYS H H 7.907 . 1 422 50 50 LYS HA H 4.253 . 1 423 50 50 LYS HB2 H 2.132 . 2 424 50 50 LYS HG2 H 1.456 . 2 425 50 50 LYS HG3 H 1.284 . 2 426 50 50 LYS HD2 H 1.766 . 2 427 50 50 LYS HD3 H 1.474 . 2 428 50 50 LYS HE2 H 3.023 . 2 429 50 50 LYS CA C 56.520 . 1 430 50 50 LYS CB C 29.455 . 1 431 50 50 LYS CG C 24.566 . 1 432 50 50 LYS CD C 28.444 . 1 433 50 50 LYS CE C 43.050 . 1 434 50 50 LYS N N 123.171 . 1 435 51 51 THR H H 7.395 . 1 436 51 51 THR HA H 5.510 . 1 437 51 51 THR HB H 3.805 . 1 438 51 51 THR HG2 H 0.999 . 1 439 51 51 THR CA C 62.205 . 1 440 51 51 THR CB C 72.108 . 1 441 51 51 THR CG2 C 20.247 . 1 442 51 51 THR N N 111.090 . 1 443 52 52 PHE H H 10.315 . 1 444 52 52 PHE HA H 5.645 . 1 445 52 52 PHE HB2 H 3.331 . 2 446 52 52 PHE HB3 H 3.209 . 2 447 52 52 PHE CA C 57.383 . 1 448 52 52 PHE CB C 42.108 . 1 449 52 52 PHE N N 131.315 . 1 450 53 53 THR H H 9.236 . 1 451 53 53 THR HA H 5.276 . 1 452 53 53 THR HB H 3.880 . 1 453 53 53 THR HG2 H 1.038 . 1 454 53 53 THR CA C 61.634 . 1 455 53 53 THR CB C 70.665 . 1 456 53 53 THR CG2 C 20.909 . 1 457 53 53 THR N N 118.837 . 1 458 54 54 VAL H H 8.193 . 1 459 54 54 VAL HA H 4.524 . 1 460 54 54 VAL HB H 0.216 . 1 461 54 54 VAL HG1 H 0.324 . 4 462 54 54 VAL HG2 H -0.435 . 4 463 54 54 VAL CA C 58.740 . 1 464 54 54 VAL CB C 32.433 . 1 465 54 54 VAL CG1 C 19.917 . 2 466 54 54 VAL CG2 C 20.307 . 2 467 54 54 VAL N N 124.374 . 1 468 55 55 THR H H 8.489 . 1 469 55 55 THR HA H 4.747 . 1 470 55 55 THR HB H 3.961 . 1 471 55 55 THR HG2 H 1.227 . 1 472 55 55 THR CA C 60.841 . 1 473 55 55 THR CB C 70.559 . 1 474 55 55 THR CG2 C 21.473 . 1 475 55 55 THR N N 123.519 . 1 476 56 56 GLU H H 8.181 . 1 477 56 56 GLU HA H 4.463 . 1 478 56 56 GLU HB2 H 2.160 . 2 479 56 56 GLU HB3 H 2.063 . 2 480 56 56 GLU HG2 H 2.437 . 2 481 56 56 GLU HG3 H 2.362 . 2 482 56 56 GLU CA C 56.556 . 1 483 56 56 GLU CB C 31.289 . 1 484 56 56 GLU CG C 36.485 . 1 485 56 56 GLU N N 127.076 . 1 486 57 57 LEU H H 8.630 . 1 487 57 57 LEU HA H 4.500 . 1 488 57 57 LEU HB2 H 1.576 . 2 489 57 57 LEU HB3 H 1.698 . 2 490 57 57 LEU HG H 1.642 . 1 491 57 57 LEU HD1 H 0.949 . 4 492 57 57 LEU HD2 H 0.891 . 4 493 57 57 LEU CA C 55.144 . 1 494 57 57 LEU CB C 42.459 . 1 495 57 57 LEU CG C 27.171 . 1 496 57 57 LEU CD1 C 25.024 . 2 497 57 57 LEU CD2 C 23.637 . 2 498 57 57 LEU N N 125.732 . 1 499 58 58 VAL H H 8.297 . 1 500 58 58 VAL HA H 4.472 . 1 501 58 58 VAL HB H 2.046 . 1 502 58 58 VAL HG1 H 0.971 . 4 503 58 58 VAL HG2 H 1.009 . 4 504 58 58 VAL CA C 59.628 . 1 505 58 58 VAL CB C 32.948 . 1 506 58 58 VAL CG1 C 20.360 . 2 507 58 58 VAL CG2 C 21.102 . 2 508 58 58 VAL N N 123.297 . 1 509 59 59 PRO HA H 4.478 . 1 510 59 59 PRO HB2 H 2.347 . 2 511 59 59 PRO HB3 H 1.942 . 2 512 59 59 PRO HG2 H 2.106 . 2 513 59 59 PRO HG3 H 2.020 . 2 514 59 59 PRO HD2 H 3.898 . 2 515 59 59 PRO HD3 H 3.738 . 2 516 59 59 PRO CA C 63.055 . 1 517 59 59 PRO CB C 32.171 . 1 518 59 59 PRO CG C 27.468 . 1 519 59 59 PRO CD C 51.069 . 1 520 60 60 ARG H H 8.554 . 1 521 60 60 ARG HA H 4.381 . 1 522 60 60 ARG HB2 H 1.918 . 2 523 60 60 ARG HB3 H 1.841 . 2 524 60 60 ARG HD2 H 2.510 . 2 525 60 60 ARG CA C 56.391 . 1 526 60 60 ARG CB C 31.066 . 1 527 60 60 ARG CD C 43.433 . 1 528 60 60 ARG CG C 27.130 . 1 529 60 60 ARG N N 122.360 . 1 530 61 61 GLY H H 8.605 . 1 531 61 61 GLY HA2 H 4.012 . 2 532 61 61 GLY HA3 H 4.113 . 2 533 61 61 GLY CA C 45.219 . 1 534 61 61 GLY N N 110.993 . 1 535 62 62 SER H H 8.366 . 1 536 62 62 SER HA H 4.524 . 1 537 62 62 SER HB2 H 3.958 . 2 538 62 62 SER HB3 H 3.893 . 2 539 62 62 SER CA C 58.417 . 1 540 62 62 SER CB C 64.245 . 1 541 62 62 SER N N 115.848 . 1 542 63 63 ASP H H 8.561 . 1 543 63 63 ASP HA H 4.679 . 1 544 63 63 ASP HB2 H 2.765 . 2 545 63 63 ASP HB3 H 2.680 . 2 546 63 63 ASP CA C 54.631 . 1 547 63 63 ASP CB C 41.064 . 1 548 63 63 ASP N N 122.360 . 1 549 64 64 ASP H H 8.235 . 1 550 64 64 ASP HA H 4.611 . 1 551 64 64 ASP HB2 H 2.723 . 2 552 64 64 ASP HB3 H 2.683 . 2 553 64 64 ASP CA C 54.693 . 1 554 64 64 ASP CB C 41.069 . 1 555 64 64 ASP N N 120.166 . 1 556 65 65 ASP H H 8.256 . 1 557 65 65 ASP HA H 4.639 . 1 558 65 65 ASP HB2 H 2.768 . 2 559 65 65 ASP CA C 54.693 . 1 560 65 65 ASP CB C 41.045 . 1 561 65 65 ASP N N 120.180 . 1 562 66 66 ASP H H 8.331 . 1 563 66 66 ASP HA H 4.605 . 1 564 66 66 ASP HB2 H 2.734 . 2 565 66 66 ASP CA C 54.691 . 1 566 66 66 ASP CB C 40.747 . 1 567 66 66 ASP N N 120.754 . 1 568 67 67 LYS H H 8.371 . 1 569 67 67 LYS HA H 4.381 . 1 570 67 67 LYS HB2 H 1.853 . 2 571 67 67 LYS HG2 H 1.499 . 2 572 67 67 LYS HD2 H 1.884 . 2 573 67 67 LYS HE2 H 3.063 . 2 574 67 67 LYS CA C 56.504 . 1 575 67 67 LYS CB C 32.638 . 1 576 67 67 LYS CG C 24.758 . 1 577 67 67 LYS CD C 29.081 . 1 578 67 67 LYS CE C 41.794 . 1 579 67 67 LYS N N 121.974 . 1 580 68 68 SER H H 8.391 . 1 581 68 68 SER HA H 4.402 . 1 582 68 68 SER HB2 H 3.960 . 2 583 68 68 SER CA C 59.428 . 1 584 68 68 SER CB C 63.625 . 1 585 68 68 SER N N 116.730 . 1 586 69 69 GLY H H 8.494 . 1 587 69 69 GLY HA2 H 4.050 . 2 588 69 69 GLY HA3 H 3.985 . 2 589 69 69 GLY CA C 45.483 . 1 590 69 69 GLY N N 110.807 . 1 591 70 70 LEU H H 8.088 . 1 592 70 70 LEU HA H 4.425 . 1 593 70 70 LEU HB2 H 1.709 . 2 594 70 70 LEU HB3 H 1.650 . 2 595 70 70 LEU HG H 1.655 . 1 596 70 70 LEU HD1 H 0.972 . 4 597 70 70 LEU HD2 H 0.922 . 4 598 70 70 LEU CA C 55.313 . 1 599 70 70 LEU CB C 42.457 . 1 600 70 70 LEU CG C 26.802 . 1 601 70 70 LEU CD1 C 24.918 . 2 602 70 70 LEU CD2 C 23.388 . 2 603 70 70 LEU N N 121.609 . 1 604 71 71 SER H H 8.423 . 1 605 71 71 SER HA H 4.488 . 1 606 71 71 SER HB2 H 3.894 . 2 607 71 71 SER CA C 58.513 . 1 608 71 71 SER CB C 63.931 . 1 609 71 71 SER N N 116.727 . 1 610 72 72 GLU H H 8.592 . 1 611 72 72 GLU HA H 4.320 . 1 612 72 72 GLU HB2 H 2.122 . 2 613 72 72 GLU HB3 H 2.022 . 2 614 72 72 GLU HG2 H 2.350 . 2 615 72 72 GLU CA C 57.192 . 1 616 72 72 GLU CB C 30.281 . 1 617 72 72 GLU CG C 35.714 . 1 618 72 72 GLU N N 122.891 . 1 619 73 73 GLU H H 8.518 . 1 620 73 73 GLU HA H 4.333 . 1 621 73 73 GLU HB2 H 2.110 . 2 622 73 73 GLU HB3 H 2.000 . 2 623 73 73 GLU HG2 H 2.341 . 2 624 73 73 GLU CA C 57.192 . 1 625 73 73 GLU CB C 30.281 . 1 626 73 73 GLU CG C 35.714 . 1 627 73 73 GLU N N 121.208 . 1 628 74 74 THR H H 8.182 . 1 629 74 74 THR HA H 4.291 . 1 630 74 74 THR HB H 4.315 . 1 631 74 74 THR HG2 H 1.280 . 1 632 74 74 THR CA C 62.888 . 1 633 74 74 THR CB C 69.589 . 1 634 74 74 THR CG2 C 21.878 . 1 635 74 74 THR N N 115.393 . 1 636 75 75 GLN H H 8.475 . 1 637 75 75 GLN HA H 4.320 . 1 638 75 75 GLN HB2 H 2.160 . 2 639 75 75 GLN HB3 H 2.040 . 2 640 75 75 GLN HG2 H 2.421 . 2 641 75 75 GLN HE21 H 7.536 . 2 642 75 75 GLN HE22 H 6.906 . 2 643 75 75 GLN CA C 56.890 . 1 644 75 75 GLN CB C 29.400 . 1 645 75 75 GLN CG C 33.545 . 1 646 75 75 GLN N N 122.710 . 1 647 75 75 GLN NE2 N 112.270 . 1 648 76 76 VAL H H 8.262 . 1 649 76 76 VAL HA H 3.962 . 1 650 76 76 VAL HB H 2.144 . 1 651 76 76 VAL HG1 H 1.037 . 4 652 76 76 VAL HG2 H 0.991 . 4 653 76 76 VAL CA C 63.962 . 1 654 76 76 VAL CB C 32.241 . 1 655 76 76 VAL CG1 C 21.613 . 2 656 76 76 VAL CG2 C 21.475 . 2 657 76 76 VAL N N 120.989 . 1 658 77 77 LYS H H 8.314 . 1 659 77 77 LYS HA H 4.275 . 1 660 77 77 LYS HB2 H 1.914 . 2 661 77 77 LYS HB3 H 1.877 . 2 662 77 77 LYS HG2 H 1.561 . 2 663 77 77 LYS HG3 H 1.485 . 2 664 77 77 LYS HD2 H 1.748 . 2 665 77 77 LYS HE2 H 3.036 . 2 666 77 77 LYS CA C 57.581 . 1 667 77 77 LYS CB C 32.860 . 1 668 77 77 LYS CG C 25.150 . 1 669 77 77 LYS CD C 29.169 . 1 670 77 77 LYS CE C 42.200 . 1 671 77 77 LYS N N 123.934 . 1 672 78 78 CYS H H 8.358 . 1 673 78 78 CYS HA H 4.505 . 1 674 78 78 CYS HB2 H 3.078 . 2 675 78 78 CYS CA C 59.630 . 1 676 78 78 CYS CB C 27.719 . 1 677 78 78 CYS N N 119.146 . 1 678 79 79 LEU H H 8.393 . 1 679 79 79 LEU HA H 4.255 . 1 680 79 79 LEU HB2 H 1.835 . 2 681 79 79 LEU HB3 H 1.660 . 2 682 79 79 LEU HG H 1.784 . 1 683 79 79 LEU HD1 H 0.992 . 4 684 79 79 LEU HD2 H 0.941 . 4 685 79 79 LEU CA C 57.050 . 1 686 79 79 LEU CB C 42.092 . 1 687 79 79 LEU CG C 27.259 . 1 688 79 79 LEU CD1 C 25.137 . 2 689 79 79 LEU CD2 C 23.939 . 2 690 79 79 LEU N N 123.444 . 1 691 80 80 MET H H 8.417 . 1 692 80 80 MET HA H 4.327 . 1 693 80 80 MET HB2 H 2.124 . 2 694 80 80 MET HG2 H 2.705 . 2 695 80 80 MET HG3 H 2.580 . 2 696 80 80 MET CA C 57.193 . 1 697 80 80 MET CB C 33.033 . 1 698 80 80 MET CG C 32.444 . 1 699 80 80 MET N N 118.555 . 1 700 81 81 ASP H H 8.197 . 1 701 81 81 ASP HA H 4.526 . 1 702 81 81 ASP HB2 H 2.770 . 2 703 81 81 ASP CA C 55.704 . 1 704 81 81 ASP CB C 40.812 . 1 705 81 81 ASP N N 120.086 . 1 706 82 82 GLN H H 8.068 . 1 707 82 82 GLN HA H 4.330 . 1 708 82 82 GLN HB2 H 2.114 . 2 709 82 82 GLN HB3 H 2.033 . 2 710 82 82 GLN HG2 H 2.435 . 2 711 82 82 GLN HE21 H 7.453 . 2 712 82 82 GLN HE22 H 6.863 . 2 713 82 82 GLN CA C 56.891 . 1 714 82 82 GLN CB C 29.707 . 1 715 82 82 GLN CG C 34.070 . 1 716 82 82 GLN N N 119.130 . 1 717 82 82 GLN NE2 N 111.789 . 1 718 83 83 ALA H H 8.194 . 1 719 83 83 ALA HA H 4.317 . 1 720 83 83 ALA HB H 1.497 . 1 721 83 83 ALA CA C 53.222 . 1 722 83 83 ALA CB C 19.292 . 1 723 83 83 ALA N N 121.930 . 1 724 84 84 THR H H 7.732 . 1 725 84 84 THR HA H 4.349 . 1 726 84 84 THR HB H 4.351 . 1 727 84 84 THR HG2 H 1.257 . 1 728 84 84 THR CA C 61.416 . 1 729 84 84 THR CB C 69.667 . 1 730 84 84 THR CG2 C 21.838 . 1 731 84 84 THR N N 108.244 . 1 732 85 85 ASP H H 7.904 . 1 733 85 85 ASP HA H 4.913 . 1 734 85 85 ASP HB2 H 2.910 . 2 735 85 85 ASP HB3 H 2.723 . 2 736 85 85 ASP CA C 52.034 . 1 737 85 85 ASP CB C 41.950 . 1 738 85 85 ASP N N 123.894 . 1 739 86 86 PRO HA H 4.426 . 1 740 86 86 PRO HB2 H 2.333 . 2 741 86 86 PRO HB3 H 2.030 . 2 742 86 86 PRO HG2 H 2.070 . 2 743 86 86 PRO HD2 H 3.912 . 2 744 86 86 PRO HD3 H 3.990 . 2 745 86 86 PRO CA C 64.040 . 1 746 86 86 PRO CB C 32.150 . 1 747 86 86 PRO CG C 27.200 . 1 748 86 86 PRO CD C 50.882 . 1 749 87 87 ASN H H 8.716 . 1 750 87 87 ASN HA H 4.700 . 1 751 87 87 ASN HB2 H 2.884 . 2 752 87 87 ASN HB3 H 2.845 . 2 753 87 87 ASN HD21 H 7.935 . 2 754 87 87 ASN HD22 H 6.989 . 2 755 87 87 ASN CA C 54.092 . 1 756 87 87 ASN CB C 38.778 . 1 757 87 87 ASN N N 117.603 . 1 758 87 87 ASN ND2 N 114.129 . 1 759 88 88 ILE H H 8.065 . 1 760 88 88 ILE HA H 4.085 . 1 761 88 88 ILE HB H 2.075 . 1 762 88 88 ILE HG12 H 1.568 . 9 763 88 88 ILE HG13 H 1.298 . 9 764 88 88 ILE HG2 H 0.990 . 4 765 88 88 ILE HD1 H 0.959 . 1 766 88 88 ILE CA C 62.763 . 1 767 88 88 ILE CB C 38.427 . 1 768 88 88 ILE CG1 C 28.086 . 1 769 88 88 ILE CG2 C 17.769 . 1 770 88 88 ILE CD1 C 13.287 . 1 771 88 88 ILE N N 120.422 . 1 772 89 89 LEU H H 8.220 . 1 773 89 89 LEU HA H 4.280 . 1 774 89 89 LEU HB2 H 1.836 . 2 775 89 89 LEU HB3 H 1.660 . 2 776 89 89 LEU HG H 1.657 . 1 777 89 89 LEU HD1 H 0.952 . 4 778 89 89 LEU HD2 H 0.906 . 4 779 89 89 LEU CA C 56.165 . 1 780 89 89 LEU CB C 41.651 . 1 781 89 89 LEU CG C 27.091 . 1 782 89 89 LEU CD1 C 25.413 . 2 783 89 89 LEU CD2 C 23.304 . 2 784 89 89 LEU N N 121.003 . 1 785 90 90 GLY H H 8.136 . 1 786 90 90 GLY HA2 H 3.960 . 2 787 90 90 GLY CA C 45.947 . 1 788 90 90 GLY N N 106.682 . 1 789 91 91 ARG H H 7.992 . 1 790 91 91 ARG HA H 4.384 . 1 791 91 91 ARG HB2 H 1.843 . 2 792 91 91 ARG HB3 H 1.787 . 2 793 91 91 ARG HG2 H 1.612 . 2 794 91 91 ARG HD2 H 3.123 . 2 795 91 91 ARG CA C 56.500 . 1 796 91 91 ARG CB C 30.990 . 1 797 91 91 ARG CG C 27.087 . 1 798 91 91 ARG CD C 43.351 . 1 799 91 91 ARG N N 119.529 . 1 800 92 92 THR H H 8.102 . 1 801 92 92 THR HA H 4.300 . 1 802 92 92 THR HB H 4.234 . 1 803 92 92 THR HG2 H 1.183 . 1 804 92 92 THR CA C 62.895 . 1 805 92 92 THR CB C 69.589 . 1 806 92 92 THR CG2 C 21.688 . 1 807 92 92 THR N N 114.080 . 1 808 93 93 TRP H H 8.311 . 1 809 93 93 TRP HA H 4.616 . 1 810 93 93 TRP HB2 H 3.362 . 2 811 93 93 TRP CA C 57.534 . 1 812 93 93 TRP CB C 29.498 . 1 813 93 93 TRP N N 121.970 . 1 814 94 94 GLU H H 8.273 . 1 815 94 94 GLU HA H 4.216 . 1 816 94 94 GLU HB2 H 2.108 . 2 817 94 94 GLU HB3 H 2.016 . 2 818 94 94 GLU HG2 H 2.319 . 2 819 94 94 GLU CA C 57.873 . 1 820 94 94 GLU CB C 29.600 . 1 821 94 94 GLU CG C 35.910 . 1 822 94 94 GLU N N 120.999 . 1 823 95 95 GLY H H 8.288 . 1 824 95 95 GLY HA2 H 4.196 . 2 825 95 95 GLY HA3 H 3.897 . 2 826 95 95 GLY CA C 45.451 . 1 827 95 95 GLY N N 109.287 . 1 828 96 96 TRP H H 7.952 . 1 829 96 96 TRP HA H 4.613 . 1 830 96 96 TRP HB2 H 3.405 . 2 831 96 96 TRP HB3 H 3.243 . 2 832 96 96 TRP CA C 57.528 . 1 833 96 96 TRP CB C 29.489 . 1 834 96 96 TRP N N 120.756 . 1 835 97 97 GLU H H 8.149 . 1 836 97 97 GLU HA H 4.156 . 1 837 97 97 GLU HB2 H 1.628 . 2 838 97 97 GLU HB3 H 1.508 . 2 839 97 97 GLU HG2 H 2.190 . 2 840 97 97 GLU CA C 55.092 . 1 841 97 97 GLU CB C 29.300 . 1 842 97 97 GLU CG C 34.802 . 1 843 97 97 GLU N N 122.655 . 1 844 98 98 PRO HA H 4.165 . 1 845 98 98 PRO HB2 H 2.015 . 2 846 98 98 PRO HG2 H 1.610 . 2 847 98 98 PRO HD2 H 3.289 . 2 848 98 98 PRO HD3 H 3.259 . 2 849 98 98 PRO CA C 63.961 . 1 850 98 98 PRO CB C 31.600 . 1 851 98 98 PRO CG C 27.300 . 1 852 98 98 PRO CD C 50.206 . 1 853 99 99 TRP H H 7.470 . 1 854 99 99 TRP HA H 4.651 . 1 855 99 99 TRP HB2 H 3.388 . 2 856 99 99 TRP CA C 57.307 . 1 857 99 99 TRP CB C 29.209 . 1 858 99 99 TRP N N 116.538 . 1 859 100 100 MET H H 7.525 . 1 860 100 100 MET HA H 4.331 . 1 861 100 100 MET HB2 H 1.928 . 2 862 100 100 MET HB3 H 2.049 . 2 863 100 100 MET HG2 H 2.479 . 2 864 100 100 MET HG3 H 2.382 . 2 865 100 100 MET CA C 56.818 . 1 866 100 100 MET CB C 33.900 . 1 867 100 100 MET CG C 32.716 . 1 868 100 100 MET N N 124.063 . 1 stop_ save_