data_27167 ####################### # 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 protein kinase ataxia-telangiectasia mutated (ATM) fused to the B1 domain of streptococcal protein G (GB1) ; _BMRB_accession_number 27167 _BMRB_flat_file_name bmr27167.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 Alexandra' A. . 3 Sommer Lisa AM. . 4 Shaad Martin . . 5 Wacker Anja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 543 "13C chemical shifts" 332 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27168 ; 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) ; 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-atmfatc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gb1ent-atmfatc $hatmfatc stop_ _System_molecular_weight 11010.30 _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_hatmfatc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hatmfatc _Molecular_mass 11010.30 _Mol_thiol_state 'all free' loop_ _Biological_function 'ser/thr kinase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MQYKLALNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTELVPR GSDDDDKTVLSVGGQVNLLI QQAIDPKNLSRLFPGWKAWV ; 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 PHE 31 31 LYS 32 32 GLN 33 33 TYR 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 THR 69 69 VAL 70 70 LEU 71 71 SER 72 72 VAL 73 73 GLY 74 74 GLY 75 75 GLN 76 76 VAL 77 77 ASN 78 78 LEU 79 79 LEU 80 80 ILE 81 81 GLN 82 82 GLN 83 83 ALA 84 84 ILE 85 85 ASP 86 86 PRO 87 87 LYS 88 88 ASN 89 89 LEU 90 90 SER 91 91 ARG 92 92 LEU 93 93 PHE 94 94 PRO 95 95 GLY 96 96 TRP 97 97 LYS 98 98 ALA 99 99 TRP 100 100 VAL 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 $hatmfatc 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 $hatmfatc '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 $hatmfatc 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 $hatmfatc 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_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version '2. 16. 0' loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization' 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_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_AV_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'equipped with cryogenic probe' 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-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 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_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_15N_T1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_2 save_ save_15N_T2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_2 save_ save_{1H}-15N-NOE_14 _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 aliphatic' '2D 1H-13C HSQC aromatic' '3D C(CO)NH' '3D HNCA' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HNHA' '3D HNHB' '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-atmfatc _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 2.276 . 2 3 1 1 MET HB3 H 2.141 . 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 2.173 . 1 7 1 1 MET CA C 54.777 . 1 8 1 1 MET CB C 32.772 . 1 9 1 1 MET CG C 30.795 . 1 10 1 1 MET CE C 16.413 . 1 11 2 2 GLN H H 8.391 . 1 12 2 2 GLN HA H 5.020 . 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 2.420 . 2 16 2 2 GLN HG3 H 2.147 . 2 17 2 2 GLN HE21 H 7.880 . 2 18 2 2 GLN HE22 H 6.954 . 2 19 2 2 GLN CA C 56.041 . 1 20 2 2 GLN CB C 30.522 . 1 21 2 2 GLN CG C 35.226 . 1 22 2 2 GLN N N 123.863 . 1 23 2 2 GLN NE2 N 112.632 . 1 24 3 3 TYR H H 9.126 . 1 25 3 3 TYR HA H 5.399 . 1 26 3 3 TYR HB2 H 3.465 . 2 27 3 3 TYR HB3 H 2.775 . 2 28 3 3 TYR HD1 H 7.183 . 3 29 3 3 TYR HE1 H 6.946 . 3 30 3 3 TYR CA C 57.366 . 1 31 3 3 TYR CB C 43.590 . 1 32 3 3 TYR CD1 C 133.674 . 3 33 3 3 TYR CE1 C 118.145 . 3 34 3 3 TYR N N 124.692 . 1 35 4 4 LYS H H 9.218 . 1 36 4 4 LYS HA H 5.294 . 1 37 4 4 LYS HB2 H 2.004 . 2 38 4 4 LYS HB3 H 2.004 . 2 39 4 4 LYS HG2 H 1.503 . 2 40 4 4 LYS HG3 H 1.367 . 2 41 4 4 LYS HD2 H 1.662 . 2 42 4 4 LYS HD3 H 1.662 . 2 43 4 4 LYS HE2 H 2.938 . 2 44 4 4 LYS HE3 H 2.938 . 2 45 4 4 LYS CA C 55.342 . 1 46 4 4 LYS CB C 36.065 . 1 47 4 4 LYS CG C 25.577 . 1 48 4 4 LYS CD C 29.236 . 1 49 4 4 LYS CE C 42.133 . 1 50 4 4 LYS N N 121.737 . 1 51 5 5 LEU H H 8.582 . 1 52 5 5 LEU HA H 4.983 . 1 53 5 5 LEU HB2 H 0.865 . 2 54 5 5 LEU HB3 H -1.055 . 2 55 5 5 LEU HG H 0.913 . 1 56 5 5 LEU HD1 H 0.608 . 4 57 5 5 LEU HD2 H 0.535 . 4 58 5 5 LEU CA C 52.825 . 1 59 5 5 LEU CB C 42.565 . 1 60 5 5 LEU CG C 27.228 . 1 61 5 5 LEU CD1 C 26.048 . 2 62 5 5 LEU CD2 C 24.419 . 2 63 5 5 LEU N N 125.830 . 1 64 6 6 ALA H H 9.312 . 1 65 6 6 ALA HA H 4.852 . 1 66 6 6 ALA HB H 1.339 . 1 67 6 6 ALA CA C 50.685 . 1 68 6 6 ALA CB C 19.959 . 1 69 6 6 ALA N N 130.084 . 1 70 7 7 LEU H H 8.595 . 1 71 7 7 LEU HA H 4.544 . 1 72 7 7 LEU HB2 H 1.471 . 2 73 7 7 LEU HB3 H 1.471 . 2 74 7 7 LEU HG H 1.384 . 1 75 7 7 LEU HD1 H 0.813 . 4 76 7 7 LEU HD2 H 0.765 . 4 77 7 7 LEU CA C 54.451 . 1 78 7 7 LEU CB C 42.746 . 1 79 7 7 LEU CG C 27.449 . 1 80 7 7 LEU CD1 C 25.900 . 2 81 7 7 LEU CD2 C 25.453 . 2 82 7 7 LEU N N 122.407 . 1 83 8 8 ASN H H 8.845 . 1 84 8 8 ASN HA H 5.221 . 1 85 8 8 ASN HB2 H 2.951 . 2 86 8 8 ASN HB3 H 2.656 . 2 87 8 8 ASN HD21 H 7.172 . 2 88 8 8 ASN HD22 H 6.901 . 2 89 8 8 ASN CA C 51.735 . 1 90 8 8 ASN CB C 38.790 . 1 91 8 8 ASN N N 125.342 . 1 92 8 8 ASN ND2 N 111.803 . 1 93 9 9 GLY H H 8.043 . 1 94 9 9 GLY HA2 H 4.481 . 2 95 9 9 GLY HA3 H 4.070 . 2 96 9 9 GLY CA C 44.825 . 1 97 9 9 GLY N N 110.527 . 1 98 10 10 LYS H H 9.119 . 1 99 10 10 LYS HA H 4.118 . 1 100 10 10 LYS HB2 H 1.877 . 2 101 10 10 LYS HB3 H 1.877 . 2 102 10 10 LYS HG2 H 1.498 . 2 103 10 10 LYS HD2 H 1.701 . 2 104 10 10 LYS HD3 H 1.701 . 2 105 10 10 LYS HE2 H 3.044 . 2 106 10 10 LYS CA C 59.030 . 1 107 10 10 LYS CB C 32.762 . 1 108 10 10 LYS CG C 25.059 . 1 109 10 10 LYS CD C 29.301 . 1 110 10 10 LYS CE C 42.183 . 1 111 10 10 LYS N N 121.262 . 1 112 11 11 THR H H 8.815 . 1 113 11 11 THR HA H 4.408 . 1 114 11 11 THR HB H 4.270 . 1 115 11 11 THR HG2 H 1.207 . 1 116 11 11 THR CA C 62.184 . 1 117 11 11 THR CB C 69.764 . 1 118 11 11 THR CG2 C 22.012 . 1 119 11 11 THR N N 109.687 . 1 120 12 12 LEU H H 7.449 . 1 121 12 12 LEU HA H 4.454 . 1 122 12 12 LEU HB2 H 1.559 . 2 123 12 12 LEU HB3 H 1.499 . 2 124 12 12 LEU HG H 1.470 . 1 125 12 12 LEU HD1 H 0.848 . 4 126 12 12 LEU HD2 H 0.922 . 4 127 12 12 LEU CA C 55.157 . 1 128 12 12 LEU CB C 43.716 . 1 129 12 12 LEU CG C 27.300 . 1 130 12 12 LEU CD1 C 25.120 . 2 131 12 12 LEU CD2 C 24.262 . 2 132 12 12 LEU N N 124.735 . 1 133 13 13 LYS H H 8.202 . 1 134 13 13 LYS HA H 5.055 . 1 135 13 13 LYS HB2 H 1.913 . 2 136 13 13 LYS HB3 H 1.792 . 2 137 13 13 LYS HG2 H 1.498 . 2 138 13 13 LYS HD2 H 1.767 . 2 139 13 13 LYS HE2 H 3.036 . 2 140 13 13 LYS HE3 H 3.013 . 2 141 13 13 LYS CA C 54.378 . 1 142 13 13 LYS CB C 35.137 . 1 143 13 13 LYS CG C 25.110 . 1 144 13 13 LYS CD C 29.373 . 1 145 13 13 LYS CE C 42.622 . 1 146 13 13 LYS N N 123.828 . 1 147 14 14 GLY H H 8.429 . 1 148 14 14 GLY HA2 H 4.251 . 2 149 14 14 GLY CA C 45.222 . 1 150 14 14 GLY N N 109.873 . 1 151 15 15 GLU H H 8.492 . 1 152 15 15 GLU HA H 5.638 . 1 153 15 15 GLU HB2 H 2.044 . 2 154 15 15 GLU HB3 H 1.985 . 2 155 15 15 GLU HG2 H 2.209 . 2 156 15 15 GLU CA C 54.835 . 1 157 15 15 GLU CB C 33.686 . 1 158 15 15 GLU CG C 36.115 . 1 159 15 15 GLU N N 119.542 . 1 160 16 16 THR H H 8.667 . 1 161 16 16 THR HA H 4.779 . 1 162 16 16 THR HB H 4.012 . 1 163 16 16 THR HG2 H 0.613 . 1 164 16 16 THR CA C 60.544 . 1 165 16 16 THR CB C 69.787 . 1 166 16 16 THR CG2 C 19.531 . 1 167 16 16 THR N N 116.085 . 1 168 17 17 THR H H 8.175 . 1 169 17 17 THR HA H 5.870 . 1 170 17 17 THR HB H 4.333 . 1 171 17 17 THR HG2 H 1.227 . 1 172 17 17 THR CA C 60.063 . 1 173 17 17 THR CB C 73.266 . 1 174 17 17 THR CG2 C 21.571 . 1 175 17 17 THR N N 112.314 . 1 176 18 18 THR H H 9.043 . 1 177 18 18 THR HA H 4.724 . 1 178 18 18 THR HB H 3.899 . 1 179 18 18 THR HG2 H 0.550 . 1 180 18 18 THR CA C 62.428 . 1 181 18 18 THR CB C 70.241 . 1 182 18 18 THR CG2 C 19.189 . 1 183 18 18 THR N N 115.158 . 1 184 19 19 GLU H H 7.999 . 1 185 19 19 GLU HA H 5.221 . 1 186 19 19 GLU HB2 H 2.003 . 2 187 19 19 GLU HB3 H 1.988 . 2 188 19 19 GLU HG2 H 2.346 . 2 189 19 19 GLU HG3 H 2.116 . 2 190 19 19 GLU CA C 54.530 . 1 191 19 19 GLU CB C 30.440 . 1 192 19 19 GLU CG C 35.646 . 1 193 19 19 GLU N N 126.278 . 1 194 20 20 ALA H H 9.383 . 1 195 20 20 ALA HA H 4.985 . 1 196 20 20 ALA HB H 1.397 . 1 197 20 20 ALA CA C 50.950 . 1 198 20 20 ALA CB C 23.753 . 1 199 20 20 ALA N N 127.705 . 1 200 21 21 VAL H H 8.545 . 1 201 21 21 VAL HA H 4.161 . 1 202 21 21 VAL HB H 2.243 . 1 203 21 21 VAL HG1 H 1.048 . 4 204 21 21 VAL HG2 H 1.056 . 4 205 21 21 VAL CA C 63.695 . 1 206 21 21 VAL CB C 32.083 . 1 207 21 21 VAL CG1 C 20.118 . 2 208 21 21 VAL CG2 C 21.009 . 2 209 21 21 VAL N N 116.082 . 1 210 22 22 ASP H H 7.378 . 1 211 22 22 ASP HA H 4.827 . 1 212 22 22 ASP HB2 H 3.090 . 2 213 22 22 ASP HB3 H 3.034 . 2 214 22 22 ASP CA C 52.539 . 1 215 22 22 ASP CB C 42.220 . 1 216 22 22 ASP N N 115.392 . 1 217 23 23 ALA H H 8.332 . 1 218 23 23 ALA HA H 3.318 . 1 219 23 23 ALA HB H 1.228 . 1 220 23 23 ALA CA C 54.667 . 1 221 23 23 ALA CB C 17.557 . 1 222 23 23 ALA N N 121.755 . 1 223 24 24 ALA H H 8.108 . 1 224 24 24 ALA HA H 4.014 . 1 225 24 24 ALA HB H 1.346 . 1 226 24 24 ALA CA C 54.869 . 1 227 24 24 ALA CB C 17.965 . 1 228 24 24 ALA N N 120.731 . 1 229 25 25 THR H H 8.325 . 1 230 25 25 THR HA H 3.747 . 1 231 25 25 THR HB H 4.074 . 1 232 25 25 THR HG2 H 1.279 . 1 233 25 25 THR CA C 66.974 . 1 234 25 25 THR CB C 67.992 . 1 235 25 25 THR CG2 C 21.155 . 1 236 25 25 THR N N 116.624 . 1 237 26 26 ALA H H 7.224 . 1 238 26 26 ALA HA H 3.159 . 1 239 26 26 ALA HB H 0.624 . 1 240 26 26 ALA CA C 54.947 . 1 241 26 26 ALA CB C 17.671 . 1 242 26 26 ALA N N 123.943 . 1 243 27 27 GLU H H 8.379 . 1 244 27 27 GLU HA H 2.697 . 1 245 27 27 GLU HB2 H 1.986 . 2 246 27 27 GLU HB3 H 1.714 . 2 247 27 27 GLU HG2 H 1.692 . 2 248 27 27 GLU CA C 59.704 . 1 249 27 27 GLU CB C 29.080 . 1 250 27 27 GLU CG C 35.489 . 1 251 27 27 GLU N N 116.893 . 1 252 28 28 LYS H H 6.995 . 1 253 28 28 LYS HA H 3.774 . 1 254 28 28 LYS HB2 H 1.887 . 2 255 28 28 LYS HG2 H 1.595 . 2 256 28 28 LYS HG3 H 1.374 . 2 257 28 28 LYS HD2 H 1.662 . 2 258 28 28 LYS HE2 H 2.937 . 2 259 28 28 LYS CA C 59.826 . 1 260 28 28 LYS CB C 32.361 . 1 261 28 28 LYS CG C 25.111 . 1 262 28 28 LYS CD C 29.256 . 1 263 28 28 LYS CE C 42.237 . 1 264 28 28 LYS N N 116.775 . 1 265 29 29 VAL H H 7.372 . 1 266 29 29 VAL HA H 3.658 . 1 267 29 29 VAL HB H 1.798 . 1 268 29 29 VAL HG1 H 0.825 . 4 269 29 29 VAL HG2 H 0.950 . 4 270 29 29 VAL CA C 66.134 . 1 271 29 29 VAL CB C 31.803 . 1 272 29 29 VAL CG1 C 20.450 . 2 273 29 29 VAL CG2 C 21.790 . 2 274 29 29 VAL N N 120.895 . 1 275 30 30 PHE H H 8.534 . 1 276 30 30 PHE HA H 4.840 . 1 277 30 30 PHE HB2 H 3.398 . 2 278 30 30 PHE HB3 H 2.909 . 2 279 30 30 PHE HD1 H 6.625 . 3 280 30 30 PHE HE1 H 7.136 . 3 281 30 30 PHE HZ H 7.830 . 1 282 30 30 PHE CA C 56.854 . 1 283 30 30 PHE CB C 37.570 . 1 284 30 30 PHE CD1 C 130.035 . 3 285 30 30 PHE CE1 C 130.443 . 3 286 30 30 PHE CZ C 132.303 . 1 287 30 30 PHE N N 120.757 . 1 288 31 31 LYS H H 9.151 . 1 289 31 31 LYS HA H 4.192 . 1 290 31 31 LYS HB2 H 1.730 . 2 291 31 31 LYS HB3 H 1.604 . 2 292 31 31 LYS HG2 H 0.903 . 2 293 31 31 LYS HG3 H 0.546 . 2 294 31 31 LYS HD2 H 1.168 . 2 295 31 31 LYS HD3 H 1.088 . 2 296 31 31 LYS HE2 H 1.968 . 2 297 31 31 LYS HE3 H 1.716 . 2 298 31 31 LYS CA C 59.881 . 1 299 31 31 LYS CB C 31.727 . 1 300 31 31 LYS CG C 25.794 . 1 301 31 31 LYS CD C 28.944 . 1 302 31 31 LYS CE C 41.461 . 1 303 31 31 LYS N N 122.973 . 1 304 32 32 GLN H H 7.523 . 1 305 32 32 GLN HA H 4.102 . 1 306 32 32 GLN HB2 H 2.294 . 2 307 32 32 GLN HB3 H 2.250 . 2 308 32 32 GLN HG2 H 2.495 . 2 309 32 32 GLN HG3 H 2.469 . 2 310 32 32 GLN HE21 H 6.933 . 2 311 32 32 GLN HE22 H 7.976 . 2 312 32 32 GLN CA C 58.787 . 1 313 32 32 GLN CB C 28.225 . 1 314 32 32 GLN CG C 33.543 . 1 315 32 32 GLN N N 120.030 . 1 316 32 32 GLN NE2 N 115.480 . 1 317 33 33 TYR H H 8.249 . 1 318 33 33 TYR HA H 4.352 . 1 319 33 33 TYR HB2 H 3.369 . 2 320 33 33 TYR HD1 H 7.030 . 3 321 33 33 TYR HE1 H 6.773 . 3 322 33 33 TYR CA C 61.764 . 1 323 33 33 TYR CB C 38.568 . 1 324 33 33 TYR CD1 C 132.881 . 3 325 33 33 TYR CE1 C 118.332 . 3 326 33 33 TYR N N 120.647 . 1 327 34 34 ALA H H 9.215 . 1 328 34 34 ALA HA H 3.862 . 1 329 34 34 ALA HB H 1.893 . 1 330 34 34 ALA CA C 56.267 . 1 331 34 34 ALA CB C 17.929 . 1 332 34 34 ALA N N 122.922 . 1 333 35 35 ASN H H 8.338 . 1 334 35 35 ASN HA H 4.504 . 1 335 35 35 ASN HB2 H 2.987 . 2 336 35 35 ASN HB3 H 2.975 . 2 337 35 35 ASN HD21 H 7.662 . 2 338 35 35 ASN HD22 H 7.011 . 2 339 35 35 ASN CA C 56.975 . 1 340 35 35 ASN CB C 38.923 . 1 341 35 35 ASN N N 117.921 . 1 342 35 35 ASN ND2 N 112.526 . 1 343 36 36 ASP H H 8.934 . 1 344 36 36 ASP HA H 4.426 . 1 345 36 36 ASP HB2 H 2.790 . 2 346 36 36 ASP HB3 H 2.632 . 2 347 36 36 ASP CA C 56.985 . 1 348 36 36 ASP CB C 40.114 . 1 349 36 36 ASP N N 121.417 . 1 350 37 37 ASN H H 7.460 . 1 351 37 37 ASN HA H 4.684 . 1 352 37 37 ASN HB2 H 2.744 . 2 353 37 37 ASN HB3 H 2.150 . 2 354 37 37 ASN HD21 H 6.732 . 2 355 37 37 ASN HD22 H 6.434 . 2 356 37 37 ASN CA C 53.835 . 1 357 37 37 ASN CB C 40.206 . 1 358 37 37 ASN N N 115.465 . 1 359 37 37 ASN ND2 N 115.452 . 1 360 38 38 GLY H H 7.841 . 1 361 38 38 GLY HA2 H 3.986 . 2 362 38 38 GLY CA C 47.057 . 1 363 38 38 GLY N N 108.595 . 1 364 39 39 VAL H H 8.193 . 1 365 39 39 VAL HA H 4.229 . 1 366 39 39 VAL HB H 1.850 . 1 367 39 39 VAL HG1 H 0.860 . 4 368 39 39 VAL HG2 H 0.727 . 4 369 39 39 VAL CA C 61.918 . 1 370 39 39 VAL CB C 33.390 . 1 371 39 39 VAL CG1 C 21.360 . 2 372 39 39 VAL CG2 C 21.414 . 2 373 39 39 VAL N N 120.582 . 1 374 40 40 ASP H H 8.537 . 1 375 40 40 ASP HA H 4.959 . 1 376 40 40 ASP HB2 H 2.772 . 2 377 40 40 ASP HB3 H 2.669 . 2 378 40 40 ASP CA C 52.566 . 1 379 40 40 ASP CB C 43.370 . 1 380 40 40 ASP N N 127.235 . 1 381 41 41 GLY H H 8.136 . 1 382 41 41 GLY HA2 H 4.216 . 2 383 41 41 GLY HA3 H 3.890 . 2 384 41 41 GLY CA C 45.632 . 1 385 41 41 GLY N N 107.889 . 1 386 42 42 GLU H H 8.343 . 1 387 42 42 GLU HA H 4.779 . 1 388 42 42 GLU HB2 H 2.105 . 2 389 42 42 GLU HB3 H 2.030 . 2 390 42 42 GLU HG2 H 2.390 . 2 391 42 42 GLU HG3 H 2.292 . 2 392 42 42 GLU CA C 55.549 . 1 393 42 42 GLU CB C 31.403 . 1 394 42 42 GLU CG C 36.194 . 1 395 42 42 GLU N N 121.131 . 1 396 43 43 TRP H H 9.362 . 1 397 43 43 TRP HA H 5.393 . 1 398 43 43 TRP HB2 H 3.394 . 2 399 43 43 TRP HB3 H 3.224 . 2 400 43 43 TRP HD1 H 7.610 . 1 401 43 43 TRP HE1 H 10.541 . 9 402 43 43 TRP HE3 H 7.637 . 9 403 43 43 TRP HZ2 H 7.349 . 4 404 43 43 TRP HZ3 H 7.038 . 4 405 43 43 TRP HH2 H 6.781 . 1 406 43 43 TRP CA C 57.894 . 1 407 43 43 TRP CB C 30.454 . 1 408 43 43 TRP CD1 C 127.166 . 9 409 43 43 TRP CE3 C 121.136 . 9 410 43 43 TRP CZ2 C 114.436 . 4 411 43 43 TRP CZ3 C 121.369 . 4 412 43 43 TRP CH2 C 123.145 . 1 413 43 43 TRP N N 128.502 . 1 414 43 43 TRP NE1 N 130.794 . 1 415 44 44 THR H H 9.278 . 1 416 44 44 THR HA H 4.859 . 1 417 44 44 THR HB H 4.282 . 1 418 44 44 THR HG2 H 1.254 . 1 419 44 44 THR CA C 60.711 . 1 420 44 44 THR CB C 72.360 . 1 421 44 44 THR CG2 C 22.053 . 1 422 44 44 THR N N 115.104 . 1 423 45 45 TYR H H 8.660 . 1 424 45 45 TYR HA H 5.045 . 1 425 45 45 TYR HB2 H 2.936 . 2 426 45 45 TYR HB3 H 2.565 . 2 427 45 45 TYR HD1 H 7.222 . 3 428 45 45 TYR HE1 H 6.388 . 3 429 45 45 TYR CA C 57.024 . 1 430 45 45 TYR CB C 41.646 . 1 431 45 45 TYR CD1 C 132.112 . 3 432 45 45 TYR CE1 C 117.475 . 3 433 45 45 TYR N N 121.325 . 1 434 46 46 ASP H H 7.508 . 1 435 46 46 ASP HA H 4.648 . 1 436 46 46 ASP HB2 H 2.668 . 2 437 46 46 ASP HB3 H 2.325 . 2 438 46 46 ASP CA C 51.866 . 1 439 46 46 ASP CB C 43.215 . 1 440 46 46 ASP N N 128.475 . 1 441 47 47 ASP H H 8.648 . 1 442 47 47 ASP HA H 4.213 . 1 443 47 47 ASP HB2 H 2.588 . 2 444 47 47 ASP HB3 H 2.889 . 2 445 47 47 ASP CA C 56.368 . 1 446 47 47 ASP CB C 42.221 . 1 447 47 47 ASP N N 125.145 . 1 448 48 48 ALA H H 8.400 . 1 449 48 48 ALA HA H 4.176 . 1 450 48 48 ALA HB H 1.556 . 1 451 48 48 ALA CA C 55.147 . 1 452 48 48 ALA CB C 18.360 . 1 453 48 48 ALA N N 120.179 . 1 454 49 49 THR H H 7.064 . 1 455 49 49 THR HA H 4.434 . 1 456 49 49 THR HB H 4.444 . 1 457 49 49 THR HG2 H 1.128 . 1 458 49 49 THR CA C 60.530 . 1 459 49 49 THR CB C 70.277 . 1 460 49 49 THR CG2 C 21.292 . 1 461 49 49 THR N N 103.662 . 1 462 50 50 LYS H H 7.908 . 1 463 50 50 LYS HA H 4.246 . 1 464 50 50 LYS HB2 H 2.132 . 2 465 50 50 LYS HG2 H 1.456 . 2 466 50 50 LYS HG3 H 1.284 . 2 467 50 50 LYS HD2 H 1.767 . 2 468 50 50 LYS HD3 H 1.474 . 2 469 50 50 LYS HE2 H 3.023 . 2 470 50 50 LYS CA C 56.508 . 1 471 50 50 LYS CB C 29.455 . 1 472 50 50 LYS CG C 24.566 . 1 473 50 50 LYS CD C 28.478 . 1 474 50 50 LYS CE C 43.050 . 1 475 50 50 LYS N N 123.189 . 1 476 51 51 THR H H 7.400 . 1 477 51 51 THR HA H 5.515 . 1 478 51 51 THR HB H 3.801 . 1 479 51 51 THR HG2 H 0.979 . 1 480 51 51 THR CA C 62.225 . 1 481 51 51 THR CB C 72.143 . 1 482 51 51 THR CG2 C 20.369 . 1 483 51 51 THR N N 111.090 . 1 484 52 52 PHE H H 10.312 . 1 485 52 52 PHE HA H 5.648 . 1 486 52 52 PHE HB2 H 3.331 . 2 487 52 52 PHE HB3 H 3.209 . 2 488 52 52 PHE HD1 H 7.830 . 3 489 52 52 PHE HE1 H 7.193 . 3 490 52 52 PHE HZ H 6.982 . 1 491 52 52 PHE CA C 57.414 . 1 492 52 52 PHE CB C 42.108 . 1 493 52 52 PHE CD1 C 132.643 . 3 494 52 52 PHE CE1 C 132.566 . 3 495 52 52 PHE CZ C 128.717 . 1 496 52 52 PHE N N 131.285 . 1 497 53 53 THR H H 9.234 . 1 498 53 53 THR HA H 5.276 . 1 499 53 53 THR HB H 3.880 . 1 500 53 53 THR HG2 H 1.040 . 1 501 53 53 THR CA C 61.651 . 1 502 53 53 THR CB C 70.665 . 1 503 53 53 THR CG2 C 20.990 . 1 504 53 53 THR N N 118.766 . 1 505 54 54 VAL H H 8.175 . 1 506 54 54 VAL HA H 4.520 . 1 507 54 54 VAL HB H 0.216 . 1 508 54 54 VAL HG1 H 0.326 . 4 509 54 54 VAL HG2 H -0.435 . 4 510 54 54 VAL CA C 58.647 . 1 511 54 54 VAL CB C 32.433 . 1 512 54 54 VAL CG1 C 19.934 . 2 513 54 54 VAL CG2 C 20.320 . 2 514 54 54 VAL N N 124.270 . 1 515 55 55 THR H H 8.482 . 1 516 55 55 THR HA H 4.745 . 1 517 55 55 THR HB H 3.967 . 1 518 55 55 THR HG2 H 1.227 . 1 519 55 55 THR CA C 60.871 . 1 520 55 55 THR CB C 70.537 . 1 521 55 55 THR CG2 C 21.473 . 1 522 55 55 THR N N 123.648 . 1 523 56 56 GLU H H 8.171 . 1 524 56 56 GLU HA H 4.466 . 1 525 56 56 GLU HB2 H 2.160 . 2 526 56 56 GLU HB3 H 2.063 . 2 527 56 56 GLU HG2 H 2.441 . 2 528 56 56 GLU HG3 H 2.363 . 2 529 56 56 GLU CA C 56.573 . 1 530 56 56 GLU CB C 31.289 . 1 531 56 56 GLU CG C 36.458 . 1 532 56 56 GLU N N 127.224 . 1 533 57 57 LEU H H 8.644 . 1 534 57 57 LEU HA H 4.480 . 1 535 57 57 LEU HB2 H 1.575 . 2 536 57 57 LEU HB3 H 1.688 . 2 537 57 57 LEU HG H 1.642 . 1 538 57 57 LEU HD1 H 0.946 . 4 539 57 57 LEU HD2 H 0.896 . 4 540 57 57 LEU CA C 55.157 . 1 541 57 57 LEU CB C 42.485 . 1 542 57 57 LEU CG C 27.171 . 1 543 57 57 LEU CD1 C 25.040 . 2 544 57 57 LEU CD2 C 23.599 . 2 545 57 57 LEU N N 125.852 . 1 546 58 58 VAL H H 8.291 . 1 547 58 58 VAL HA H 4.496 . 1 548 58 58 VAL HB H 2.116 . 1 549 58 58 VAL HG1 H 0.965 . 4 550 58 58 VAL HG2 H 1.005 . 4 551 58 58 VAL CA C 59.666 . 1 552 58 58 VAL CB C 32.905 . 1 553 58 58 VAL CG1 C 20.386 . 2 554 58 58 VAL CG2 C 20.901 . 2 555 58 58 VAL N N 123.305 . 1 556 59 59 PRO HA H 4.479 . 1 557 59 59 PRO HB2 H 2.347 . 2 558 59 59 PRO HB3 H 1.942 . 2 559 59 59 PRO HG2 H 2.106 . 2 560 59 59 PRO HG3 H 2.020 . 2 561 59 59 PRO HD2 H 3.900 . 2 562 59 59 PRO HD3 H 3.738 . 2 563 59 59 PRO CA C 63.087 . 1 564 59 59 PRO CB C 32.171 . 1 565 59 59 PRO CG C 27.468 . 1 566 59 59 PRO CD C 51.103 . 1 567 60 60 ARG H H 8.553 . 1 568 60 60 ARG HA H 4.381 . 1 569 60 60 ARG HB2 H 1.916 . 2 570 60 60 ARG HB3 H 1.841 . 2 571 60 60 ARG HD2 H 2.514 . 2 572 60 60 ARG CA C 56.391 . 1 573 60 60 ARG CB C 31.074 . 1 574 60 60 ARG CD C 43.433 . 1 575 60 60 ARG CG C 27.130 . 1 576 60 60 ARG N N 122.358 . 1 577 61 61 GLY H H 8.606 . 1 578 61 61 GLY HA2 H 4.012 . 2 579 61 61 GLY HA3 H 4.113 . 2 580 61 61 GLY CA C 45.219 . 1 581 61 61 GLY N N 110.998 . 1 582 62 62 SER H H 8.366 . 1 583 62 62 SER HA H 4.527 . 1 584 62 62 SER HB2 H 3.954 . 2 585 62 62 SER HB3 H 3.893 . 2 586 62 62 SER CA C 58.475 . 1 587 62 62 SER CB C 64.103 . 1 588 62 62 SER N N 115.855 . 1 589 63 63 ASP H H 8.565 . 1 590 63 63 ASP HA H 4.679 . 1 591 63 63 ASP HB2 H 2.765 . 2 592 63 63 ASP HB3 H 2.680 . 2 593 63 63 ASP CA C 54.672 . 1 594 63 63 ASP CB C 41.064 . 1 595 63 63 ASP N N 122.358 . 1 596 64 64 ASP H H 8.248 . 1 597 64 64 ASP HA H 4.611 . 1 598 64 64 ASP HB2 H 2.723 . 2 599 64 64 ASP HB3 H 2.683 . 2 600 64 64 ASP CA C 54.693 . 1 601 64 64 ASP CB C 41.069 . 1 602 64 64 ASP N N 120.092 . 1 603 65 65 ASP H H 8.240 . 1 604 65 65 ASP HA H 4.639 . 1 605 65 65 ASP HB2 H 2.768 . 2 606 65 65 ASP HB3 H 2.687 . 2 607 65 65 ASP CA C 54.693 . 1 608 65 65 ASP CB C 41.045 . 1 609 65 65 ASP N N 120.092 . 1 610 66 66 ASP H H 8.313 . 1 611 66 66 ASP HA H 4.605 . 1 612 66 66 ASP HB2 H 2.734 . 2 613 66 66 ASP HB3 H 2.778 . 2 614 66 66 ASP CA C 54.691 . 1 615 66 66 ASP CB C 40.747 . 1 616 66 66 ASP N N 120.514 . 1 617 67 67 LYS H H 8.266 . 1 618 67 67 LYS HA H 4.381 . 1 619 67 67 LYS HB2 H 1.853 . 2 620 67 67 LYS HG2 H 1.499 . 2 621 67 67 LYS HD2 H 1.884 . 2 622 67 67 LYS HE2 H 3.063 . 2 623 67 67 LYS CA C 56.504 . 1 624 67 67 LYS CB C 32.638 . 1 625 67 67 LYS CG C 24.758 . 1 626 67 67 LYS CD C 29.081 . 1 627 67 67 LYS CE C 41.794 . 1 628 67 67 LYS N N 121.478 . 1 629 68 68 THR H H 8.257 . 1 630 68 68 THR HA H 4.320 . 1 631 68 68 THR HB H 4.272 . 1 632 68 68 THR HG2 H 1.257 . 1 633 68 68 THR CA C 62.865 . 1 634 68 68 THR CB C 69.764 . 1 635 68 68 THR CG2 C 21.981 . 1 636 68 68 THR N N 115.647 . 1 637 69 69 VAL H H 8.270 . 1 638 69 69 VAL HA H 4.099 . 1 639 69 69 VAL HB H 2.138 . 1 640 69 69 VAL HG1 H 1.005 . 4 641 69 69 VAL HG2 H 0.976 . 4 642 69 69 VAL CA C 62.991 . 1 643 69 69 VAL CB C 32.498 . 1 644 69 69 VAL CG1 C 21.178 . 2 645 69 69 VAL CG2 C 21.284 . 2 646 69 69 VAL N N 122.954 . 1 647 70 70 LEU H H 8.323 . 1 648 70 70 LEU HA H 4.462 . 1 649 70 70 LEU HB2 H 1.722 . 2 650 70 70 LEU HB3 H 1.638 . 2 651 70 70 LEU HG H 1.739 . 1 652 70 70 LEU HD1 H 0.960 . 4 653 70 70 LEU HD2 H 0.895 . 4 654 70 70 LEU CA C 55.265 . 1 655 70 70 LEU CB C 42.890 . 1 656 70 70 LEU CG C 27.135 . 1 657 70 70 LEU CD1 C 25.053 . 2 658 70 70 LEU CD2 C 23.701 . 2 659 70 70 LEU N N 124.932 . 1 660 71 71 SER H H 8.346 . 1 661 71 71 SER HA H 4.587 . 1 662 71 71 SER HB2 H 4.289 . 2 663 71 71 SER HB3 H 4.025 . 2 664 71 71 SER CA C 57.870 . 1 665 71 71 SER CB C 64.500 . 1 666 71 71 SER N N 117.602 . 1 667 72 72 VAL H H 8.864 . 1 668 72 72 VAL HA H 3.927 . 1 669 72 72 VAL HB H 2.217 . 1 670 72 72 VAL HG1 H 1.012 . 4 671 72 72 VAL HG2 H 1.130 . 4 672 72 72 VAL CA C 65.860 . 1 673 72 72 VAL CB C 31.773 . 1 674 72 72 VAL CG1 C 21.551 . 2 675 72 72 VAL CG2 C 22.361 . 2 676 72 72 VAL N N 122.371 . 1 677 73 73 GLY H H 8.936 . 1 678 73 73 GLY HA2 H 3.969 . 2 679 73 73 GLY CA C 47.161 . 1 680 73 73 GLY N N 108.703 . 1 681 74 74 GLY H H 8.295 . 1 682 74 74 GLY HA2 H 3.969 . 2 683 74 74 GLY CA C 46.967 . 1 684 74 74 GLY N N 109.404 . 1 685 75 75 GLN H H 8.425 . 1 686 75 75 GLN HA H 4.229 . 1 687 75 75 GLN HB2 H 2.285 . 2 688 75 75 GLN HB3 H 2.228 . 2 689 75 75 GLN HG2 H 2.502 . 2 690 75 75 GLN HG3 H 2.435 . 2 691 75 75 GLN HE21 H 7.298 . 2 692 75 75 GLN HE22 H 6.853 . 2 693 75 75 GLN CA C 58.763 . 1 694 75 75 GLN CB C 29.082 . 1 695 75 75 GLN CG C 34.409 . 1 696 75 75 GLN N N 121.920 . 1 697 75 75 GLN NE2 N 110.772 . 1 698 76 76 VAL H H 8.527 . 1 699 76 76 VAL HA H 3.675 . 1 700 76 76 VAL HB H 2.270 . 1 701 76 76 VAL HG1 H 1.028 . 4 702 76 76 VAL HG2 H 1.131 . 4 703 76 76 VAL CA C 66.832 . 1 704 76 76 VAL CB C 31.542 . 1 705 76 76 VAL CG1 C 21.828 . 2 706 76 76 VAL CG2 C 23.459 . 2 707 76 76 VAL N N 120.204 . 1 708 77 77 ASN H H 8.334 . 1 709 77 77 ASN HA H 4.400 . 1 710 77 77 ASN HB2 H 2.949 . 2 711 77 77 ASN HB3 H 2.892 . 2 712 77 77 ASN HD21 H 6.812 . 2 713 77 77 ASN HD22 H 7.635 . 2 714 77 77 ASN CA C 57.102 . 1 715 77 77 ASN CB C 38.951 . 1 716 77 77 ASN N N 118.150 . 1 717 77 77 ASN ND2 N 111.546 . 1 718 78 78 LEU H H 7.698 . 1 719 78 78 LEU HA H 4.135 . 1 720 78 78 LEU HB2 H 1.880 . 2 721 78 78 LEU HB3 H 1.732 . 2 722 78 78 LEU HG H 1.792 . 1 723 78 78 LEU HD1 H 0.940 . 4 724 78 78 LEU HD2 H 0.990 . 4 725 78 78 LEU CA C 58.051 . 1 726 78 78 LEU CB C 41.967 . 1 727 78 78 LEU CG C 27.017 . 1 728 78 78 LEU CD1 C 23.820 . 2 729 78 78 LEU CD2 C 24.968 . 2 730 78 78 LEU N N 118.718 . 1 731 79 79 LEU H H 7.865 . 1 732 79 79 LEU HA H 4.165 . 1 733 79 79 LEU HB2 H 1.991 . 2 734 79 79 LEU HB3 H 1.729 . 2 735 79 79 LEU HG H 1.758 . 1 736 79 79 LEU HD1 H 0.996 . 4 737 79 79 LEU HD2 H 0.966 . 4 738 79 79 LEU CA C 58.225 . 1 739 79 79 LEU CB C 42.070 . 1 740 79 79 LEU CG C 27.149 . 1 741 79 79 LEU CD1 C 25.402 . 2 742 79 79 LEU CD2 C 24.218 . 2 743 79 79 LEU N N 119.872 . 1 744 80 80 ILE H H 8.328 . 1 745 80 80 ILE HA H 3.671 . 1 746 80 80 ILE HB H 2.096 . 1 747 80 80 ILE HG12 H 1.871 . 9 748 80 80 ILE HG13 H 1.639 . 9 749 80 80 ILE HG2 H 0.959 . 4 750 80 80 ILE HD1 H 0.895 . 1 751 80 80 ILE CA C 65.324 . 1 752 80 80 ILE CB C 37.573 . 1 753 80 80 ILE CG1 C 27.118 . 1 754 80 80 ILE CG2 C 17.744 . 1 755 80 80 ILE CD1 C 13.598 . 1 756 80 80 ILE N N 118.300 . 1 757 81 81 GLN H H 8.043 . 1 758 81 81 GLN HA H 4.026 . 1 759 81 81 GLN HB2 H 2.247 . 2 760 81 81 GLN HB3 H 2.224 . 2 761 81 81 GLN HG2 H 2.618 . 2 762 81 81 GLN HG3 H 2.462 . 2 763 81 81 GLN HE21 H 7.535 . 2 764 81 81 GLN HE22 H 6.874 . 2 765 81 81 GLN CA C 58.899 . 1 766 81 81 GLN CB C 28.672 . 1 767 81 81 GLN CG C 34.339 . 1 768 81 81 GLN N N 116.163 . 1 769 81 81 GLN NE2 N 111.984 . 1 770 82 82 GLN H H 7.830 . 1 771 82 82 GLN HA H 4.222 . 1 772 82 82 GLN HB2 H 2.268 . 2 773 82 82 GLN HB3 H 2.149 . 2 774 82 82 GLN HG2 H 2.618 . 2 775 82 82 GLN HG3 H 2.514 . 2 776 82 82 GLN HE21 H 7.371 . 2 777 82 82 GLN HE22 H 6.853 . 2 778 82 82 GLN CA C 57.872 . 1 779 82 82 GLN CB C 29.076 . 1 780 82 82 GLN CG C 34.338 . 1 781 82 82 GLN N N 115.768 . 1 782 82 82 GLN NE2 N 110.784 . 1 783 83 83 ALA H H 8.115 . 1 784 83 83 ALA HA H 4.197 . 1 785 83 83 ALA HB H 1.542 . 1 786 83 83 ALA CA C 54.391 . 1 787 83 83 ALA CB C 19.562 . 1 788 83 83 ALA N N 121.423 . 1 789 84 84 ILE H H 7.497 . 1 790 84 84 ILE HA H 4.384 . 1 791 84 84 ILE HB H 2.164 . 1 792 84 84 ILE HG12 H 1.477 . 9 793 84 84 ILE HG13 H 1.466 . 9 794 84 84 ILE HG2 H 0.946 . 4 795 84 84 ILE HD1 H 0.873 . 1 796 84 84 ILE CA C 60.339 . 1 797 84 84 ILE CB C 38.121 . 1 798 84 84 ILE CG1 C 27.298 . 1 799 84 84 ILE CG2 C 17.736 . 1 800 84 84 ILE CD1 C 14.025 . 1 801 84 84 ILE N N 108.151 . 1 802 85 85 ASP H H 7.592 . 1 803 85 85 ASP HA H 4.883 . 1 804 85 85 ASP HB2 H 2.947 . 2 805 85 85 ASP HB3 H 2.788 . 2 806 85 85 ASP CA C 51.638 . 1 807 85 85 ASP CB C 38.659 . 1 808 85 85 ASP N N 123.307 . 1 809 86 86 PRO HA H 4.219 . 1 810 86 86 PRO HB2 H 2.442 . 2 811 86 86 PRO HB3 H 2.414 . 2 812 86 86 PRO HG2 H 2.250 . 2 813 86 86 PRO HG3 H 2.107 . 2 814 86 86 PRO HD2 H 4.118 . 2 815 86 86 PRO HD3 H 4.060 . 2 816 86 86 PRO CA C 65.261 . 1 817 86 86 PRO CB C 32.542 . 1 818 86 86 PRO CG C 27.646 . 1 819 86 86 PRO CD C 51.375 . 1 820 87 87 LYS H H 8.686 . 1 821 87 87 LYS HA H 4.173 . 1 822 87 87 LYS HB2 H 1.896 . 2 823 87 87 LYS HB3 H 1.816 . 2 824 87 87 LYS HG2 H 1.495 . 2 825 87 87 LYS HG3 H 1.279 . 2 826 87 87 LYS HD2 H 1.775 . 2 827 87 87 LYS HD3 H 1.473 . 2 828 87 87 LYS HE2 H 3.153 . 2 829 87 87 LYS HE3 H 3.155 . 2 830 87 87 LYS CA C 59.168 . 1 831 87 87 LYS CB C 31.810 . 1 832 87 87 LYS CG C 25.232 . 1 833 87 87 LYS CD C 28.459 . 1 834 87 87 LYS CE C 43.038 . 1 835 87 87 LYS N N 118.155 . 1 836 88 88 ASN H H 8.035 . 1 837 88 88 ASN HA H 4.736 . 1 838 88 88 ASN HB2 H 3.002 . 2 839 88 88 ASN HB3 H 2.795 . 2 840 88 88 ASN HD21 H 7.248 . 2 841 88 88 ASN HD22 H 8.317 . 2 842 88 88 ASN CA C 55.065 . 1 843 88 88 ASN CB C 38.647 . 1 844 88 88 ASN N N 117.415 . 1 845 88 88 ASN ND2 N 115.017 . 1 846 89 89 LEU H H 7.982 . 1 847 89 89 LEU HA H 4.064 . 1 848 89 89 LEU HB2 H 1.644 . 2 849 89 89 LEU HB3 H 1.269 . 2 850 89 89 LEU HG H 1.636 . 1 851 89 89 LEU HD1 H 0.759 . 4 852 89 89 LEU HD2 H 0.764 . 4 853 89 89 LEU CA C 58.291 . 1 854 89 89 LEU CB C 41.524 . 1 855 89 89 LEU CG C 26.814 . 1 856 89 89 LEU CD1 C 25.119 . 2 857 89 89 LEU CD2 C 23.875 . 2 858 89 89 LEU N N 120.823 . 1 859 90 90 SER H H 8.079 . 1 860 90 90 SER HA H 4.238 . 1 861 90 90 SER HB2 H 4.092 . 2 862 90 90 SER HB3 H 4.035 . 2 863 90 90 SER CA C 61.422 . 1 864 90 90 SER CB C 63.273 . 1 865 90 90 SER N N 111.730 . 1 866 91 91 ARG H H 7.331 . 1 867 91 91 ARG HA H 4.221 . 1 868 91 91 ARG HB2 H 1.986 . 2 869 91 91 ARG HB3 H 2.018 . 2 870 91 91 ARG HG2 H 1.835 . 2 871 91 91 ARG HG3 H 1.684 . 2 872 91 91 ARG HD2 H 3.326 . 2 873 91 91 ARG CA C 57.845 . 1 874 91 91 ARG CB C 30.423 . 1 875 91 91 ARG CG C 27.569 . 1 876 91 91 ARG CD C 43.596 . 1 877 91 91 ARG N N 119.139 . 1 878 92 92 LEU H H 7.488 . 1 879 92 92 LEU HA H 4.107 . 1 880 92 92 LEU HB2 H 1.558 . 2 881 92 92 LEU HB3 H 1.133 . 2 882 92 92 LEU HG H 1.529 . 1 883 92 92 LEU HD1 H 0.881 . 4 884 92 92 LEU HD2 H 0.817 . 4 885 92 92 LEU CA C 56.487 . 1 886 92 92 LEU CB C 43.313 . 1 887 92 92 LEU CG C 27.022 . 1 888 92 92 LEU CD1 C 25.277 . 2 889 92 92 LEU CD2 C 23.943 . 2 890 92 92 LEU N N 118.148 . 1 891 93 93 PHE H H 7.948 . 1 892 93 93 PHE HA H 5.120 . 1 893 93 93 PHE HB2 H 3.148 . 2 894 93 93 PHE HB3 H 2.957 . 2 895 93 93 PHE HD1 H 7.245 . 3 896 93 93 PHE HE1 H 7.226 . 3 897 93 93 PHE CA C 54.366 . 1 898 93 93 PHE CB C 39.482 . 1 899 93 93 PHE CD1 C 132.119 . 3 900 93 93 PHE CE1 C 130.631 . 3 901 93 93 PHE N N 114.869 . 1 902 94 94 PRO HA H 4.639 . 1 903 94 94 PRO HB2 H 2.446 . 2 904 94 94 PRO HB3 H 1.921 . 2 905 94 94 PRO HG2 H 2.102 . 2 906 94 94 PRO HD2 H 3.724 . 2 907 94 94 PRO HD3 H 3.556 . 2 908 94 94 PRO CA C 64.870 . 1 909 94 94 PRO CB C 31.676 . 1 910 94 94 PRO CG C 27.280 . 1 911 94 94 PRO CD C 50.146 . 1 912 95 95 GLY H H 8.708 . 1 913 95 95 GLY HA2 H 4.178 . 2 914 95 95 GLY HA3 H 3.892 . 2 915 95 95 GLY CA C 45.647 . 1 916 95 95 GLY N N 108.108 . 1 917 96 96 TRP H H 7.913 . 1 918 96 96 TRP HA H 4.084 . 1 919 96 96 TRP HB2 H 3.254 . 2 920 96 96 TRP HB3 H 3.344 . 2 921 96 96 TRP HD1 H 7.571 . 1 922 96 96 TRP HE1 H 10.330 . 9 923 96 96 TRP HE3 H 7.633 . 9 924 96 96 TRP HZ2 H 7.438 . 4 925 96 96 TRP HZ3 H 6.942 . 4 926 96 96 TRP HH2 H 7.120 . 1 927 96 96 TRP CA C 59.150 . 1 928 96 96 TRP CB C 30.338 . 1 929 96 96 TRP CD1 C 127.166 . 9 930 96 96 TRP CE3 C 120.072 . 9 931 96 96 TRP CZ2 C 114.353 . 4 932 96 96 TRP CZ3 C 121.457 . 4 933 96 96 TRP CH2 C 123.943 . 1 934 96 96 TRP N N 121.349 . 1 935 96 96 TRP NE1 N 129.668 . 1 936 97 97 LYS H H 7.458 . 1 937 97 97 LYS HA H 3.716 . 1 938 97 97 LYS HB2 H 1.473 . 2 939 97 97 LYS HB3 H 1.281 . 2 940 97 97 LYS HG2 H 0.708 . 2 941 97 97 LYS HG3 H 0.676 . 2 942 97 97 LYS HD2 H 1.453 . 2 943 97 97 LYS HE2 H 2.868 . 2 944 97 97 LYS CA C 58.023 . 1 945 97 97 LYS CB C 31.949 . 1 946 97 97 LYS CG C 24.424 . 1 947 97 97 LYS CD C 29.069 . 1 948 97 97 LYS CE C 42.129 . 1 949 97 97 LYS N N 120.127 . 1 950 98 98 ALA H H 7.672 . 1 951 98 98 ALA HA H 4.205 . 1 952 98 98 ALA HB H 1.315 . 1 953 98 98 ALA CA C 52.747 . 1 954 98 98 ALA CB C 18.940 . 1 955 98 98 ALA N N 119.951 . 1 956 99 99 TRP H H 7.991 . 1 957 99 99 TRP HA H 4.577 . 1 958 99 99 TRP HB2 H 3.511 . 2 959 99 99 TRP HB3 H 3.349 . 2 960 99 99 TRP HD1 H 7.321 . 1 961 99 99 TRP HE1 H 10.563 . 9 962 99 99 TRP HE3 H 7.031 . 9 963 99 99 TRP HZ2 H 7.522 . 4 964 99 99 TRP HZ3 H 6.652 . 4 965 99 99 TRP HH2 H 7.120 . 1 966 99 99 TRP CA C 57.941 . 1 967 99 99 TRP CB C 30.304 . 1 968 99 99 TRP CD1 C 126.525 . 9 969 99 99 TRP CE3 C 118.108 . 9 970 99 99 TRP CZ2 C 114.583 . 4 971 99 99 TRP CZ3 C 120.667 . 4 972 99 99 TRP CH2 C 123.943 . 1 973 99 99 TRP N N 118.740 . 1 974 99 99 TRP NE1 N 129.906 . 1 975 100 100 VAL H H 7.276 . 1 976 100 100 VAL HA H 4.238 . 1 977 100 100 VAL HB H 2.278 . 1 978 100 100 VAL HG1 H 1.074 . 4 979 100 100 VAL HG2 H 1.046 . 4 980 100 100 VAL CA C 62.663 . 1 981 100 100 VAL CB C 33.449 . 1 982 100 100 VAL CG1 C 22.059 . 2 983 100 100 VAL CG2 C 20.417 . 2 984 100 100 VAL N N 118.285 . 1 stop_ save_