data_16835 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR structure of the autophagy-related protein Atg8 ; _BMRB_accession_number 16835 _BMRB_flat_file_name bmr16835.str _Entry_type original _Submission_date 2010-04-05 _Accession_date 2010-04-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumeta Hiroyuki . . 2 Watanabe Masahiro . . 3 Nakatogawa Hitoshi . . 4 Yamaguchi Masaya . . 5 Ogura Kenji . . 6 Adachi Wakana . . 7 Fujioka Yuko . . 8 Noda Nobuo N. . 9 Ohsumi Yoshinori . . 10 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 737 "13C chemical shifts" 521 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-12 update BMRB 'Complete entry citation' 2010-05-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR structure of the autophagy-related protein Atg8.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20428927 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumeta Hiroyuki . . 2 Watanabe Masahiro . . 3 Nakatogawa Hitoshi . . 4 Yamaguchi Masaya . . 5 Ogura Kenji . . 6 Adachi Wakana . . 7 Fujioka Yuko . . 8 Noda Nobuo N. . 9 Ohsumi Yoshinori . . 10 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 47 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 237 _Page_last 241 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Atg8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Atg8 $Atg8_K26P 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_Atg8_K26P _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Atg8_K26P _Molecular_mass 13459.674 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MKSTFKSEYPFEKRKAESER IADRFPNRIPVICEKAEKSD IPEIDKRKYLVPADLTVGQF VYVIRKRIMLPPEKAIFIFV NDTLPPTAALMSAIYQEHKD KDGFLYVTYSGENTFG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 SER 4 THR 5 PHE 6 LYS 7 SER 8 GLU 9 TYR 10 PRO 11 PHE 12 GLU 13 LYS 14 ARG 15 LYS 16 ALA 17 GLU 18 SER 19 GLU 20 ARG 21 ILE 22 ALA 23 ASP 24 ARG 25 PHE 26 PRO 27 ASN 28 ARG 29 ILE 30 PRO 31 VAL 32 ILE 33 CYS 34 GLU 35 LYS 36 ALA 37 GLU 38 LYS 39 SER 40 ASP 41 ILE 42 PRO 43 GLU 44 ILE 45 ASP 46 LYS 47 ARG 48 LYS 49 TYR 50 LEU 51 VAL 52 PRO 53 ALA 54 ASP 55 LEU 56 THR 57 VAL 58 GLY 59 GLN 60 PHE 61 VAL 62 TYR 63 VAL 64 ILE 65 ARG 66 LYS 67 ARG 68 ILE 69 MET 70 LEU 71 PRO 72 PRO 73 GLU 74 LYS 75 ALA 76 ILE 77 PHE 78 ILE 79 PHE 80 VAL 81 ASN 82 ASP 83 THR 84 LEU 85 PRO 86 PRO 87 THR 88 ALA 89 ALA 90 LEU 91 MET 92 SER 93 ALA 94 ILE 95 TYR 96 GLN 97 GLU 98 HIS 99 LYS 100 ASP 101 LYS 102 ASP 103 GLY 104 PHE 105 LEU 106 TYR 107 VAL 108 THR 109 TYR 110 SER 111 GLY 112 GLU 113 ASN 114 THR 115 PHE 116 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16120 Atg8 100.00 119 99.14 99.14 9.93e-77 BMRB 17879 Atg8K26P 100.00 117 100.00 100.00 9.52e-78 PDB 2KQ7 "Solution Structure Of The Autophagy-Related Protein Atg8" 100.00 119 99.14 99.14 9.93e-77 PDB 2KWC "The Nmr Structure Of The Autophagy-Related Protein Atg8" 100.00 116 100.00 100.00 8.73e-78 PDB 2LI5 "Nmr Structure Of Atg8-Atg7c30 Complex" 100.00 117 100.00 100.00 9.52e-78 PDB 2ZPN "The Crystal Structure Of Saccharomyces Cerevisiae Atg8- Atg19(412-415) Complex" 100.00 119 99.14 99.14 9.82e-77 PDB 3RUI "Crystal Structure Of Atg7c-atg8 Complex" 100.00 118 99.14 99.14 8.91e-77 PDB 3VH3 "Crystal Structure Of Atg7ctd-Atg8 Complex" 100.00 119 100.00 100.00 1.32e-77 PDB 3VH4 "Crystal Structure Of Atg7ctd-Atg8-Mgatp Complex" 100.00 119 100.00 100.00 1.32e-77 PDB 3VXW "Crystal Structure Of Saccharomyces Cerevisiae Atg8 Complexed With Atg32 Aim" 100.00 119 99.14 99.14 9.82e-77 DBJ GAA21477 "K7_Atg8p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 117 99.14 99.14 9.95e-77 EMBL CAA56032 "E-117 protein [Saccharomyces cerevisiae]" 100.00 117 99.14 99.14 9.95e-77 EMBL CAA84899 "unnamed protein product [Saccharomyces cerevisiae]" 100.00 117 99.14 99.14 9.95e-77 EMBL CAY77706 "Atg8p [Saccharomyces cerevisiae EC1118]" 100.00 117 99.14 99.14 9.95e-77 GB AAT92889 "YBL078C [Saccharomyces cerevisiae]" 100.00 117 99.14 99.14 9.95e-77 GB AHY74413 "Atg8p [Saccharomyces cerevisiae YJM993]" 100.00 117 99.14 99.14 9.95e-77 GB AJP37015 "Atg8p [Saccharomyces cerevisiae YJM1078]" 100.00 117 99.14 99.14 9.95e-77 GB AJP81917 "Atg8p [Saccharomyces cerevisiae YJM1402]" 100.00 117 99.14 99.14 9.95e-77 GB AJP82297 "Atg8p [Saccharomyces cerevisiae YJM1415]" 100.00 117 99.14 99.14 9.95e-77 REF NP_009475 "ubiquitin-like protein ATG8 [Saccharomyces cerevisiae S288c]" 100.00 117 99.14 99.14 9.95e-77 SP A6ZKM4 "RecName: Full=Autophagy-related protein 8; AltName: Full=Autophagy-related ubiquitin-like modifier ATG8; AltName: Full=Cytoplas" 100.00 117 99.14 99.14 9.95e-77 SP P38182 "RecName: Full=Autophagy-related protein 8; AltName: Full=Autophagy-related ubiquitin-like modifier ATG8; AltName: Full=Cytoplas" 100.00 117 99.14 99.14 9.95e-77 TPG DAA07045 "TPA: ubiquitin-like protein ATG8 [Saccharomyces cerevisiae S288c]" 100.00 117 99.14 99.14 9.95e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Atg8_K26P '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 $Atg8_K26P 'recombinant technology' . Escherichia coli . pGEX6p stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN-label _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Atg8_K26P 0.6 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2007.068.09.07 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CN-label save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN-label save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN-label save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $CN-label save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $CN-label save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CN-label save_ save_3D_HN(CA)HA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $CN-label save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $CN-label save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CN-label save_ save_3D_CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $CN-label save_ save_2D_HbCbCgCdHd_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $CN-label save_ save_2D_HbCbCgCdCeHe_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _Sample_label $CN-label save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CN-label save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CN-label 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' 170 . mM pH 6.8 . pH pressure 1 . atm temperature 297 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 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' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $CN-label stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Atg8 _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 H H 8.372 0.000 1 2 1 1 MET HA H 4.435 0.000 1 3 1 1 MET HB2 H 1.978 0.000 2 4 1 1 MET HB3 H 2.035 0.000 2 5 1 1 MET HE H 2.053 0.000 . 6 1 1 MET HG2 H 2.508 0.000 2 7 1 1 MET HG3 H 2.508 0.000 2 8 1 1 MET C C 175.631 0.000 1 9 1 1 MET CA C 55.501 0.000 1 10 1 1 MET CB C 33.171 0.010 1 11 1 1 MET CE C 17.235 0.000 1 12 1 1 MET CG C 31.912 0.000 1 13 1 1 MET N N 122.398 0.000 1 14 2 2 LYS H H 8.480 0.000 1 15 2 2 LYS HA H 4.315 0.000 1 16 2 2 LYS HB2 H 1.816 0.000 2 17 2 2 LYS HB3 H 1.753 0.000 2 18 2 2 LYS HD2 H 1.687 0.000 2 19 2 2 LYS HD3 H 1.687 0.000 2 20 2 2 LYS HE2 H 2.990 0.000 2 21 2 2 LYS HE3 H 2.990 0.000 2 22 2 2 LYS HG2 H 1.403 0.000 2 23 2 2 LYS HG3 H 1.444 0.000 2 24 2 2 LYS C C 176.146 0.000 1 25 2 2 LYS CA C 56.328 0.000 1 26 2 2 LYS CB C 33.204 0.000 1 27 2 2 LYS CD C 29.168 0.000 1 28 2 2 LYS CE C 42.143 0.000 1 29 2 2 LYS CG C 24.730 0.003 1 30 2 2 LYS N N 123.808 0.000 1 31 3 3 SER H H 8.365 0.000 1 32 3 3 SER HA H 4.667 0.000 1 33 3 3 SER HB2 H 3.930 0.000 2 34 3 3 SER HB3 H 3.671 0.000 2 35 3 3 SER CA C 57.576 0.000 1 36 3 3 SER CB C 64.164 0.010 1 37 3 3 SER N N 117.904 0.000 1 38 4 4 THR H H 9.732 0.000 1 39 4 4 THR HA H 4.407 0.000 1 40 4 4 THR HB H 4.652 0.000 1 41 4 4 THR HG2 H 1.307 0.000 . 42 4 4 THR C C 174.191 0.000 1 43 4 4 THR CA C 62.943 0.000 1 44 4 4 THR CB C 69.891 0.000 1 45 4 4 THR CG2 C 22.162 0.000 1 46 4 4 THR N N 127.237 0.000 1 47 5 5 PHE H H 8.817 0.000 1 48 5 5 PHE HA H 4.237 0.000 1 49 5 5 PHE HB2 H 3.007 0.000 2 50 5 5 PHE HB3 H 3.122 0.000 2 51 5 5 PHE HD1 H 7.324 0.000 3 52 5 5 PHE HD2 H 7.324 0.000 3 53 5 5 PHE HZ H 6.525 0.000 1 54 5 5 PHE CA C 62.802 0.000 1 55 5 5 PHE CB C 40.824 0.000 1 56 5 5 PHE CD1 C 131.305 0.000 3 57 5 5 PHE CZ C 128.917 0.000 1 58 5 5 PHE N N 120.694 0.000 1 59 6 6 LYS H H 8.339 0.000 1 60 6 6 LYS HA H 3.957 0.000 1 61 6 6 LYS HB2 H 1.734 0.000 2 62 6 6 LYS HB3 H 1.784 0.000 2 63 6 6 LYS HD2 H 1.432 0.000 2 64 6 6 LYS HD3 H 1.540 0.000 2 65 6 6 LYS HE2 H 2.060 0.000 2 66 6 6 LYS HE3 H 2.614 0.000 2 67 6 6 LYS HG2 H 1.289 0.000 2 68 6 6 LYS HG3 H 1.774 0.000 2 69 6 6 LYS CA C 59.830 0.000 1 70 6 6 LYS CB C 33.597 0.020 1 71 6 6 LYS CD C 30.799 0.007 1 72 6 6 LYS CE C 41.763 0.004 1 73 6 6 LYS CG C 27.001 0.020 1 74 6 6 LYS N N 114.058 0.000 1 75 7 7 SER H H 7.609 0.000 1 76 7 7 SER HA H 4.278 0.000 1 77 7 7 SER HB2 H 3.868 0.000 2 78 7 7 SER HB3 H 3.982 0.000 2 79 7 7 SER C C 175.642 0.000 1 80 7 7 SER CA C 60.101 0.000 1 81 7 7 SER CB C 63.653 0.007 1 82 7 7 SER N N 111.673 0.000 1 83 8 8 GLU H H 7.857 0.000 1 84 8 8 GLU HA H 3.860 0.000 1 85 8 8 GLU HB2 H 1.405 0.000 2 86 8 8 GLU HB3 H 1.789 0.000 2 87 8 8 GLU HG2 H 1.700 0.000 2 88 8 8 GLU HG3 H 2.084 0.000 2 89 8 8 GLU C C 178.947 0.000 1 90 8 8 GLU CA C 57.935 0.000 1 91 8 8 GLU CB C 31.185 0.006 1 92 8 8 GLU CG C 36.287 0.013 1 93 8 8 GLU N N 121.931 0.000 1 94 9 9 TYR H H 7.219 0.000 1 95 9 9 TYR HA H 4.987 0.000 1 96 9 9 TYR HB2 H 2.102 0.000 2 97 9 9 TYR HB3 H 2.524 0.000 2 98 9 9 TYR HD1 H 6.656 0.004 3 99 9 9 TYR HD2 H 6.656 0.004 3 100 9 9 TYR HE1 H 6.725 0.000 3 101 9 9 TYR HE2 H 6.725 0.000 3 102 9 9 TYR CA C 54.127 0.000 1 103 9 9 TYR CB C 40.804 0.046 1 104 9 9 TYR CD1 C 133.639 0.000 3 105 9 9 TYR CE1 C 118.373 0.000 3 106 9 9 TYR N N 115.971 0.000 1 107 10 10 PRO HA H 4.717 0.000 1 108 10 10 PRO HB2 H 2.152 0.000 2 109 10 10 PRO HB3 H 2.602 0.000 2 110 10 10 PRO HD2 H 3.677 0.000 2 111 10 10 PRO HD3 H 4.004 0.000 2 112 10 10 PRO HG2 H 2.212 0.000 2 113 10 10 PRO HG3 H 2.212 0.000 2 114 10 10 PRO C C 177.272 0.078 1 115 10 10 PRO CA C 62.211 0.000 1 116 10 10 PRO CB C 33.078 0.019 1 117 10 10 PRO CD C 51.212 0.004 1 118 10 10 PRO CG C 27.693 0.000 1 119 11 11 PHE H H 9.356 0.000 1 120 11 11 PHE HA H 3.883 0.000 1 121 11 11 PHE HB2 H 3.028 0.000 2 122 11 11 PHE HB3 H 3.461 0.000 2 123 11 11 PHE HD1 H 7.347 0.003 3 124 11 11 PHE HD2 H 7.347 0.003 3 125 11 11 PHE HE1 H 7.237 0.017 3 126 11 11 PHE HE2 H 7.237 0.017 3 127 11 11 PHE CA C 63.215 0.000 1 128 11 11 PHE CB C 39.955 0.037 1 129 11 11 PHE CD1 C 132.336 0.000 3 130 11 11 PHE CE1 C 130.976 0.000 3 131 11 11 PHE N N 125.132 0.000 1 132 12 12 GLU H H 9.745 0.000 1 133 12 12 GLU HA H 3.851 0.000 1 134 12 12 GLU HB2 H 2.123 0.000 2 135 12 12 GLU HB3 H 2.123 0.000 2 136 12 12 GLU HG2 H 2.494 0.000 2 137 12 12 GLU HG3 H 2.494 0.000 2 138 12 12 GLU CA C 60.136 0.000 1 139 12 12 GLU CB C 28.677 0.000 1 140 12 12 GLU CG C 36.696 0.000 1 141 12 12 GLU N N 115.384 0.000 1 142 13 13 LYS H H 7.187 0.000 1 143 13 13 LYS HA H 4.243 0.000 1 144 13 13 LYS HB2 H 1.987 0.000 2 145 13 13 LYS HB3 H 1.987 0.000 2 146 13 13 LYS HD2 H 1.751 0.000 2 147 13 13 LYS HD3 H 1.751 0.000 2 148 13 13 LYS HE2 H 3.012 0.000 2 149 13 13 LYS HE3 H 3.012 0.000 2 150 13 13 LYS HG2 H 1.512 0.000 2 151 13 13 LYS HG3 H 1.627 0.000 2 152 13 13 LYS CA C 58.108 0.000 1 153 13 13 LYS CB C 32.588 0.000 1 154 13 13 LYS CD C 29.053 0.000 1 155 13 13 LYS CE C 42.148 0.000 1 156 13 13 LYS CG C 25.427 0.019 1 157 13 13 LYS N N 118.364 0.000 1 158 14 14 ARG H H 7.753 0.000 1 159 14 14 ARG HA H 4.012 0.000 1 160 14 14 ARG C C 177.034 0.000 1 161 14 14 ARG CA C 61.210 0.000 1 162 14 14 ARG N N 121.856 0.000 1 163 15 15 LYS H H 8.606 0.000 1 164 15 15 LYS HA H 4.427 0.000 1 165 15 15 LYS HB2 H 0.937 0.000 2 166 15 15 LYS HB3 H 1.531 0.000 2 167 15 15 LYS HD2 H 1.623 0.000 2 168 15 15 LYS HD3 H 1.707 0.000 2 169 15 15 LYS HE2 H 3.024 0.000 2 170 15 15 LYS HE3 H 3.077 0.000 2 171 15 15 LYS HG2 H 1.327 0.000 2 172 15 15 LYS HG3 H 1.327 0.000 2 173 15 15 LYS C C 177.799 0.000 1 174 15 15 LYS CA C 57.538 0.000 1 175 15 15 LYS CB C 32.511 0.013 1 176 15 15 LYS CD C 29.392 0.021 1 177 15 15 LYS CE C 42.543 0.006 1 178 15 15 LYS CG C 24.399 0.000 1 179 15 15 LYS N N 119.111 0.000 1 180 16 16 ALA H H 7.296 0.000 1 181 16 16 ALA HA H 4.154 0.000 1 182 16 16 ALA HB H 1.510 0.000 . 183 16 16 ALA C C 180.663 0.000 1 184 16 16 ALA CA C 54.681 0.000 1 185 16 16 ALA CB C 18.172 0.000 1 186 16 16 ALA N N 117.818 0.000 1 187 17 17 GLU H H 7.905 0.000 1 188 17 17 GLU HA H 4.361 0.000 1 189 17 17 GLU HB2 H 2.247 0.000 2 190 17 17 GLU HB3 H 2.376 0.000 2 191 17 17 GLU HG2 H 2.412 0.000 2 192 17 17 GLU HG3 H 2.412 0.000 2 193 17 17 GLU C C 178.676 0.000 1 194 17 17 GLU CA C 58.938 0.000 1 195 17 17 GLU CB C 28.954 0.005 1 196 17 17 GLU CG C 35.841 0.000 1 197 17 17 GLU N N 119.458 0.000 1 198 18 18 SER H H 8.775 0.000 1 199 18 18 SER HA H 3.531 0.000 1 200 18 18 SER HB2 H 3.020 0.000 2 201 18 18 SER HB3 H 3.293 0.000 2 202 18 18 SER C C 178.114 0.000 1 203 18 18 SER CA C 62.003 0.000 1 204 18 18 SER CB C 59.876 0.008 1 205 18 18 SER N N 117.238 0.000 1 206 19 19 GLU H H 8.121 0.000 1 207 19 19 GLU HA H 4.000 0.000 1 208 19 19 GLU HB2 H 1.987 0.000 2 209 19 19 GLU HB3 H 2.198 0.000 2 210 19 19 GLU HG2 H 2.206 0.000 2 211 19 19 GLU HG3 H 2.558 0.000 2 212 19 19 GLU C C 178.886 0.000 1 213 19 19 GLU CA C 59.693 0.000 1 214 19 19 GLU CB C 29.381 0.024 1 215 19 19 GLU CG C 37.002 0.007 1 216 19 19 GLU N N 124.518 0.000 1 217 20 20 ARG H H 7.856 0.000 1 218 20 20 ARG HA H 4.140 0.000 1 219 20 20 ARG HB2 H 2.040 0.000 2 220 20 20 ARG HB3 H 2.040 0.000 2 221 20 20 ARG HD2 H 3.191 0.000 2 222 20 20 ARG HD3 H 3.325 0.000 2 223 20 20 ARG HG2 H 1.563 0.000 2 224 20 20 ARG HG3 H 1.786 0.000 2 225 20 20 ARG C C 179.439 0.000 1 226 20 20 ARG CA C 59.335 0.000 1 227 20 20 ARG CB C 30.246 0.000 1 228 20 20 ARG CD C 43.407 0.025 1 229 20 20 ARG CG C 27.529 0.010 1 230 20 20 ARG N N 121.153 0.000 1 231 21 21 ILE H H 8.249 0.000 1 232 21 21 ILE HA H 3.688 0.000 1 233 21 21 ILE HB H 1.770 0.000 1 234 21 21 ILE HD1 H 0.809 0.000 . 235 21 21 ILE HG12 H 1.093 0.000 2 236 21 21 ILE HG13 H 1.887 0.000 2 237 21 21 ILE HG2 H 0.857 0.000 . 238 21 21 ILE C C 176.904 0.000 1 239 21 21 ILE CA C 65.474 0.000 1 240 21 21 ILE CB C 38.325 0.000 1 241 21 21 ILE CD1 C 14.351 0.000 1 242 21 21 ILE CG1 C 29.620 0.002 1 243 21 21 ILE CG2 C 17.767 0.000 1 244 21 21 ILE N N 120.442 0.000 1 245 22 22 ALA H H 7.936 0.000 1 246 22 22 ALA HA H 4.080 0.000 1 247 22 22 ALA HB H 1.458 0.000 . 248 22 22 ALA C C 179.227 0.000 1 249 22 22 ALA CA C 54.486 0.000 1 250 22 22 ALA CB C 18.033 0.000 1 251 22 22 ALA N N 121.490 0.000 1 252 23 23 ASP H H 7.410 0.000 1 253 23 23 ASP HA H 4.397 0.000 1 254 23 23 ASP HB2 H 2.664 0.000 2 255 23 23 ASP HB3 H 2.724 0.000 2 256 23 23 ASP C C 177.375 0.000 1 257 23 23 ASP CA C 56.263 0.000 1 258 23 23 ASP CB C 42.162 0.013 1 259 23 23 ASP N N 114.936 0.000 1 260 24 24 ARG H H 7.800 0.000 1 261 24 24 ARG HA H 3.920 0.000 1 262 24 24 ARG HB2 H 1.155 0.000 2 263 24 24 ARG HB3 H 1.459 0.000 2 264 24 24 ARG HD2 H 2.952 0.000 2 265 24 24 ARG HD3 H 2.989 0.000 2 266 24 24 ARG HE H 7.421 0.000 1 267 24 24 ARG HG2 H 1.165 0.000 2 268 24 24 ARG HG3 H 1.263 0.000 2 269 24 24 ARG C C 176.308 0.000 1 270 24 24 ARG CA C 57.146 0.000 1 271 24 24 ARG CB C 31.615 0.000 1 272 24 24 ARG CD C 43.032 0.019 1 273 24 24 ARG CG C 26.912 0.008 1 274 24 24 ARG N N 116.629 0.000 1 275 24 24 ARG NE N 117.576 0.000 1 276 25 25 PHE H H 8.649 0.000 1 277 25 25 PHE HA H 5.122 0.000 1 278 25 25 PHE HB2 H 2.761 0.000 2 279 25 25 PHE HB3 H 2.976 0.000 2 280 25 25 PHE HD1 H 7.257 0.011 3 281 25 25 PHE HD2 H 7.257 0.011 3 282 25 25 PHE HE1 H 7.259 0.006 3 283 25 25 PHE HE2 H 7.259 0.006 3 284 25 25 PHE HZ H 7.174 0.000 1 285 25 25 PHE CA C 54.404 0.000 1 286 25 25 PHE CB C 39.033 0.013 1 287 25 25 PHE CD1 C 131.992 0.000 3 288 25 25 PHE CE1 C 132.649 0.000 3 289 25 25 PHE CZ C 129.516 0.000 1 290 25 25 PHE N N 116.955 0.000 1 291 26 26 PRO HA H 4.506 0.000 1 292 26 26 PRO HB2 H 1.918 0.000 2 293 26 26 PRO HB3 H 2.419 0.000 2 294 26 26 PRO HD2 H 3.270 0.000 2 295 26 26 PRO HD3 H 3.611 0.000 2 296 26 26 PRO HG2 H 1.904 0.000 2 297 26 26 PRO HG3 H 2.002 0.000 2 298 26 26 PRO C C 177.541 0.000 1 299 26 26 PRO CA C 64.369 0.000 1 300 26 26 PRO CB C 31.976 0.019 1 301 26 26 PRO CD C 50.210 0.002 1 302 26 26 PRO CG C 27.309 0.002 1 303 27 27 ASN H H 8.547 0.000 1 304 27 27 ASN HA H 4.755 0.000 1 305 27 27 ASN HB2 H 2.984 0.000 2 306 27 27 ASN HB3 H 2.984 0.000 2 307 27 27 ASN HD21 H 7.003 0.002 2 308 27 27 ASN HD22 H 7.625 0.001 2 309 27 27 ASN C C 174.829 0.000 1 310 27 27 ASN CA C 53.065 0.000 1 311 27 27 ASN CB C 38.403 0.000 1 312 27 27 ASN CG C 178.025 0.010 1 313 27 27 ASN N N 114.843 0.000 1 314 27 27 ASN ND2 N 113.391 0.000 1 315 28 28 ARG H H 7.640 0.000 1 316 28 28 ARG HA H 4.852 0.000 1 317 28 28 ARG HB2 H 1.031 0.000 2 318 28 28 ARG HB3 H 1.644 0.000 2 319 28 28 ARG HD2 H 2.551 0.000 2 320 28 28 ARG HD3 H 2.812 0.000 2 321 28 28 ARG HG2 H 1.437 0.000 2 322 28 28 ARG HG3 H 1.437 0.000 2 323 28 28 ARG C C 174.323 0.000 1 324 28 28 ARG CA C 53.346 0.000 1 325 28 28 ARG CB C 33.061 0.009 1 326 28 28 ARG CD C 42.850 0.020 1 327 28 28 ARG CG C 27.629 0.000 1 328 28 28 ARG N N 117.556 0.000 1 329 29 29 ILE H H 9.295 0.000 1 330 29 29 ILE HA H 4.123 0.000 1 331 29 29 ILE HB H 1.471 0.000 1 332 29 29 ILE HD1 H 0.359 0.000 . 333 29 29 ILE HG12 H 0.942 0.000 . 334 29 29 ILE HG13 H 0.942 0.000 . 335 29 29 ILE HG2 H 0.254 0.000 . 336 29 29 ILE CA C 55.709 0.000 1 337 29 29 ILE CB C 38.889 0.000 1 338 29 29 ILE CD1 C 11.908 0.000 1 339 29 29 ILE CG1 C 26.698 0.000 1 340 29 29 ILE CG2 C 16.984 0.000 1 341 29 29 ILE N N 121.690 0.000 1 342 30 30 PRO HA H 4.881 0.000 1 343 30 30 PRO HB2 H 1.504 0.000 2 344 30 30 PRO HB3 H 1.916 0.000 2 345 30 30 PRO HD2 H 3.248 0.000 2 346 30 30 PRO HD3 H 3.472 0.000 2 347 30 30 PRO HG2 H 1.688 0.000 2 348 30 30 PRO HG3 H 2.438 0.000 2 349 30 30 PRO C C 174.238 0.000 1 350 30 30 PRO CA C 61.671 0.000 1 351 30 30 PRO CB C 30.980 0.011 1 352 30 30 PRO CD C 50.252 0.027 1 353 30 30 PRO CG C 26.717 0.014 1 354 31 31 VAL H H 8.982 0.000 1 355 31 31 VAL HA H 5.001 0.000 1 356 31 31 VAL HB H 1.849 0.000 1 357 31 31 VAL HG1 H 0.569 0.000 . 358 31 31 VAL HG2 H 0.671 0.000 . 359 31 31 VAL C C 174.349 0.000 1 360 31 31 VAL CA C 60.514 0.000 1 361 31 31 VAL CB C 35.719 0.000 1 362 31 31 VAL CG1 C 22.846 0.000 2 363 31 31 VAL CG2 C 22.168 0.000 2 364 31 31 VAL N N 126.862 0.000 1 365 32 32 ILE H H 8.817 0.000 1 366 32 32 ILE HA H 4.830 0.000 1 367 32 32 ILE HB H 1.376 0.000 1 368 32 32 ILE HD1 H -0.861 0.000 . 369 32 32 ILE HG12 H -0.105 0.000 2 370 32 32 ILE HG13 H 0.468 0.000 2 371 32 32 ILE HG2 H 0.550 0.000 . 372 32 32 ILE C C 174.932 0.000 1 373 32 32 ILE CA C 56.488 0.000 1 374 32 32 ILE CB C 35.995 0.000 1 375 32 32 ILE CD1 C 7.593 0.000 1 376 32 32 ILE CG1 C 25.211 0.007 1 377 32 32 ILE CG2 C 16.898 0.000 1 378 32 32 ILE N N 127.606 0.000 1 379 33 33 CYS H H 9.587 0.000 1 380 33 33 CYS HA H 5.526 0.000 1 381 33 33 CYS HB2 H 2.384 0.000 2 382 33 33 CYS HB3 H 3.093 0.000 2 383 33 33 CYS HG H 1.299 0.000 1 384 33 33 CYS C C 173.348 0.000 1 385 33 33 CYS CA C 57.057 0.000 1 386 33 33 CYS CB C 28.995 0.006 1 387 33 33 CYS N N 128.871 0.000 1 388 34 34 GLU H H 8.526 0.000 1 389 34 34 GLU HA H 4.969 0.000 1 390 34 34 GLU HB2 H 2.073 0.000 2 391 34 34 GLU HB3 H 2.302 0.000 2 392 34 34 GLU HG2 H 2.353 0.000 2 393 34 34 GLU HG3 H 2.353 0.000 2 394 34 34 GLU C C 174.200 0.000 1 395 34 34 GLU CA C 54.280 0.000 1 396 34 34 GLU CB C 35.116 0.006 1 397 34 34 GLU CG C 38.412 0.000 1 398 34 34 GLU N N 124.399 0.000 1 399 35 35 LYS H H 8.985 0.000 1 400 35 35 LYS HA H 3.097 0.000 1 401 35 35 LYS HB2 H 1.546 0.000 2 402 35 35 LYS HB3 H 1.641 0.000 2 403 35 35 LYS HD2 H 1.607 0.000 2 404 35 35 LYS HD3 H 1.607 0.000 2 405 35 35 LYS HE2 H 3.106 0.000 2 406 35 35 LYS HE3 H 3.106 0.000 2 407 35 35 LYS HG2 H 0.917 0.000 2 408 35 35 LYS HG3 H 1.512 0.000 2 409 35 35 LYS C C 177.424 0.000 1 410 35 35 LYS CA C 56.368 0.000 1 411 35 35 LYS CB C 32.799 0.033 1 412 35 35 LYS CD C 29.414 0.000 1 413 35 35 LYS CE C 42.364 0.000 1 414 35 35 LYS CG C 22.796 0.043 1 415 35 35 LYS N N 123.692 0.000 1 416 36 36 ALA H H 8.538 0.000 1 417 36 36 ALA HA H 4.149 0.000 1 418 36 36 ALA HB H 1.319 0.000 . 419 36 36 ALA C C 178.296 0.000 1 420 36 36 ALA CA C 52.684 0.000 1 421 36 36 ALA CB C 18.723 0.000 1 422 36 36 ALA N N 129.417 0.000 1 423 37 37 GLU H H 8.608 0.000 1 424 37 37 GLU HA H 3.959 0.000 1 425 37 37 GLU HB2 H 1.970 0.000 2 426 37 37 GLU HB3 H 2.072 0.000 2 427 37 37 GLU HG2 H 2.217 0.000 2 428 37 37 GLU HG3 H 2.320 0.000 2 429 37 37 GLU C C 177.485 0.000 1 430 37 37 GLU CA C 59.159 0.000 1 431 37 37 GLU CB C 30.136 0.007 1 432 37 37 GLU CG C 36.056 0.027 1 433 37 37 GLU N N 124.998 0.000 1 434 38 38 LYS H H 8.510 0.000 1 435 38 38 LYS HA H 4.178 0.000 1 436 38 38 LYS HB2 H 1.929 0.000 2 437 38 38 LYS HB3 H 1.734 0.000 2 438 38 38 LYS HD2 H 1.581 0.000 2 439 38 38 LYS HD3 H 1.614 0.000 2 440 38 38 LYS HE2 H 2.921 0.000 2 441 38 38 LYS HE3 H 2.921 0.000 2 442 38 38 LYS HG2 H 1.376 0.000 2 443 38 38 LYS HG3 H 1.342 0.000 2 444 38 38 LYS C C 176.229 0.000 1 445 38 38 LYS CA C 56.523 0.000 1 446 38 38 LYS CB C 31.441 0.006 1 447 38 38 LYS CD C 28.953 0.011 1 448 38 38 LYS CE C 42.087 0.000 1 449 38 38 LYS CG C 25.376 0.000 1 450 38 38 LYS N N 115.193 0.000 1 451 39 39 SER H H 7.345 0.000 1 452 39 39 SER HA H 4.521 0.000 1 453 39 39 SER HB2 H 3.706 0.000 2 454 39 39 SER HB3 H 4.067 0.000 2 455 39 39 SER C C 174.916 0.000 1 456 39 39 SER CA C 57.965 0.000 1 457 39 39 SER CB C 65.251 0.000 1 458 39 39 SER N N 113.112 0.000 1 459 40 40 ASP H H 8.745 0.000 1 460 40 40 ASP HA H 4.788 0.000 1 461 40 40 ASP HB2 H 2.757 0.000 2 462 40 40 ASP HB3 H 2.757 0.000 2 463 40 40 ASP C C 175.193 0.000 1 464 40 40 ASP CA C 53.564 0.000 1 465 40 40 ASP CB C 39.984 0.000 1 466 40 40 ASP N N 127.329 0.000 1 467 41 41 ILE H H 7.657 0.000 1 468 41 41 ILE HA H 4.652 0.000 1 469 41 41 ILE HB H 1.948 0.000 1 470 41 41 ILE HD1 H 0.987 0.000 . 471 41 41 ILE HG12 H 1.452 0.000 2 472 41 41 ILE HG13 H 1.725 0.000 2 473 41 41 ILE HG2 H 0.951 0.000 . 474 41 41 ILE CA C 59.120 0.000 1 475 41 41 ILE CB C 40.566 0.000 1 476 41 41 ILE CD1 C 14.920 0.000 1 477 41 41 ILE CG1 C 28.754 0.003 1 478 41 41 ILE CG2 C 17.987 0.000 1 479 41 41 ILE N N 123.090 0.000 1 480 42 42 PRO HA H 4.410 0.000 1 481 42 42 PRO HB2 H 1.787 0.000 2 482 42 42 PRO HB3 H 2.477 0.000 2 483 42 42 PRO HD2 H 3.391 0.000 2 484 42 42 PRO HD3 H 3.999 0.000 2 485 42 42 PRO HG2 H 1.998 0.000 2 486 42 42 PRO HG3 H 2.057 0.000 2 487 42 42 PRO C C 175.980 0.000 1 488 42 42 PRO CA C 63.781 0.000 1 489 42 42 PRO CB C 32.858 0.013 1 490 42 42 PRO CD C 51.895 0.001 1 491 42 42 PRO CG C 28.023 0.013 1 492 43 43 GLU H H 8.400 0.000 1 493 43 43 GLU HA H 4.293 0.000 1 494 43 43 GLU HB2 H 1.939 0.000 2 495 43 43 GLU HB3 H 2.100 0.000 2 496 43 43 GLU HG2 H 2.396 0.000 2 497 43 43 GLU HG3 H 2.396 0.000 2 498 43 43 GLU C C 175.279 0.000 1 499 43 43 GLU CA C 56.317 0.000 1 500 43 43 GLU CB C 31.257 0.006 1 501 43 43 GLU CG C 36.351 0.000 1 502 43 43 GLU N N 120.452 0.000 1 503 44 44 ILE H H 8.086 0.000 1 504 44 44 ILE HA H 4.438 0.000 1 505 44 44 ILE HB H 1.893 0.000 1 506 44 44 ILE HD1 H 0.815 0.000 . 507 44 44 ILE HG12 H 1.513 0.000 2 508 44 44 ILE HG13 H 1.436 0.000 2 509 44 44 ILE HG2 H 1.024 0.000 . 510 44 44 ILE C C 174.827 0.000 1 511 44 44 ILE CA C 60.915 0.000 1 512 44 44 ILE CB C 40.633 0.000 1 513 44 44 ILE CD1 C 15.656 0.000 1 514 44 44 ILE CG1 C 28.697 0.000 1 515 44 44 ILE CG2 C 16.780 0.000 1 516 44 44 ILE N N 123.362 0.000 1 517 45 45 ASP H H 8.479 0.000 1 518 45 45 ASP HA H 4.435 0.000 1 519 45 45 ASP HB2 H 2.789 0.000 2 520 45 45 ASP HB3 H 2.789 0.000 2 521 45 45 ASP C C 175.564 0.000 1 522 45 45 ASP CA C 55.209 0.000 1 523 45 45 ASP CB C 40.090 0.000 1 524 45 45 ASP N N 123.109 0.000 1 525 46 46 LYS H H 7.254 0.000 1 526 46 46 LYS HA H 4.429 0.000 1 527 46 46 LYS HB2 H 1.590 0.000 2 528 46 46 LYS HB3 H 1.590 0.000 2 529 46 46 LYS HD2 H 1.277 0.000 2 530 46 46 LYS HD3 H 1.447 0.000 2 531 46 46 LYS HE2 H 2.479 0.000 2 532 46 46 LYS HE3 H 2.594 0.000 2 533 46 46 LYS HG2 H 0.518 0.000 2 534 46 46 LYS HG3 H 1.204 0.000 2 535 46 46 LYS C C 174.653 0.000 1 536 46 46 LYS CA C 56.009 0.000 1 537 46 46 LYS CB C 34.602 0.000 1 538 46 46 LYS CD C 29.578 0.006 1 539 46 46 LYS CE C 42.272 0.020 1 540 46 46 LYS CG C 24.435 0.007 1 541 46 46 LYS N N 121.726 0.000 1 542 47 47 ARG H H 8.558 0.000 1 543 47 47 ARG HA H 5.106 0.000 1 544 47 47 ARG HB2 H 1.943 0.000 2 545 47 47 ARG HB3 H 1.943 0.000 2 546 47 47 ARG HD2 H 3.267 0.000 2 547 47 47 ARG HD3 H 3.444 0.000 2 548 47 47 ARG HG2 H 1.700 0.000 2 549 47 47 ARG HG3 H 1.855 0.000 2 550 47 47 ARG C C 173.919 0.000 1 551 47 47 ARG CA C 56.056 0.000 1 552 47 47 ARG CB C 32.919 0.000 1 553 47 47 ARG CD C 44.540 0.006 1 554 47 47 ARG CG C 26.548 0.017 1 555 47 47 ARG N N 124.949 0.000 1 556 48 48 LYS H H 7.320 0.000 1 557 48 48 LYS HA H 5.005 0.000 1 558 48 48 LYS HB2 H 1.252 0.000 2 559 48 48 LYS HB3 H 1.636 0.000 2 560 48 48 LYS HD2 H 1.508 0.000 2 561 48 48 LYS HD3 H 1.607 0.000 2 562 48 48 LYS HE2 H 2.761 0.000 2 563 48 48 LYS HE3 H 2.761 0.000 2 564 48 48 LYS HG2 H 0.893 0.000 2 565 48 48 LYS HG3 H 1.148 0.000 2 566 48 48 LYS C C 174.635 0.000 1 567 48 48 LYS CA C 55.145 0.000 1 568 48 48 LYS CB C 33.905 0.007 1 569 48 48 LYS CD C 29.852 0.013 1 570 48 48 LYS CE C 41.024 0.000 1 571 48 48 LYS CG C 24.102 0.005 1 572 48 48 LYS N N 121.364 0.000 1 573 49 49 TYR H H 9.601 0.000 1 574 49 49 TYR HA H 4.478 0.000 1 575 49 49 TYR HB2 H 2.629 0.000 2 576 49 49 TYR HB3 H 2.798 0.000 2 577 49 49 TYR HD1 H 7.035 0.010 3 578 49 49 TYR HD2 H 7.035 0.010 3 579 49 49 TYR HE1 H 6.588 0.001 3 580 49 49 TYR HE2 H 6.588 0.001 3 581 49 49 TYR C C 173.693 0.000 1 582 49 49 TYR CA C 57.171 0.000 1 583 49 49 TYR CB C 42.407 0.040 1 584 49 49 TYR CD1 C 132.669 0.000 3 585 49 49 TYR CE1 C 118.148 0.000 3 586 49 49 TYR N N 125.549 0.000 1 587 50 50 LEU H H 8.555 0.000 1 588 50 50 LEU HA H 4.786 0.000 1 589 50 50 LEU HB2 H 0.825 0.000 2 590 50 50 LEU HB3 H 1.590 0.000 2 591 50 50 LEU HD1 H 0.420 0.000 . 592 50 50 LEU HD2 H 0.497 0.000 . 593 50 50 LEU HG H 1.303 0.000 1 594 50 50 LEU C C 176.651 0.000 1 595 50 50 LEU CA C 53.409 0.000 1 596 50 50 LEU CB C 41.161 0.013 1 597 50 50 LEU CD1 C 24.552 0.000 2 598 50 50 LEU CD2 C 24.785 0.000 2 599 50 50 LEU CG C 27.399 0.000 1 600 50 50 LEU N N 124.437 0.000 1 601 51 51 VAL H H 8.691 0.000 1 602 51 51 VAL HA H 4.572 0.000 1 603 51 51 VAL HB H 1.962 0.000 1 604 51 51 VAL HG1 H 0.930 0.000 . 605 51 51 VAL HG2 H 0.676 0.000 . 606 51 51 VAL CA C 59.702 0.000 1 607 51 51 VAL CB C 33.655 0.000 1 608 51 51 VAL CG1 C 21.735 0.000 2 609 51 51 VAL CG2 C 22.125 0.000 2 610 51 51 VAL N N 124.106 0.000 1 611 52 52 PRO HA H 4.442 0.000 1 612 52 52 PRO HB2 H 2.031 0.000 2 613 52 52 PRO HB3 H 2.509 0.000 2 614 52 52 PRO HD2 H 3.598 0.000 2 615 52 52 PRO HD3 H 4.117 0.000 2 616 52 52 PRO HG2 H 1.893 0.000 2 617 52 52 PRO HG3 H 2.014 0.000 2 618 52 52 PRO C C 176.739 0.000 1 619 52 52 PRO CA C 63.941 0.000 1 620 52 52 PRO CB C 32.412 0.003 1 621 52 52 PRO CD C 51.340 0.030 1 622 52 52 PRO CG C 28.292 0.001 1 623 53 53 ALA H H 7.994 0.000 1 624 53 53 ALA HA H 3.786 0.000 1 625 53 53 ALA HB H 1.318 0.000 . 626 53 53 ALA C C 176.427 0.000 1 627 53 53 ALA CA C 54.601 0.000 1 628 53 53 ALA CB C 18.894 0.000 1 629 53 53 ALA N N 123.453 0.000 1 630 54 54 ASP H H 8.167 0.000 1 631 54 54 ASP HA H 4.627 0.000 1 632 54 54 ASP HB2 H 2.875 0.000 2 633 54 54 ASP HB3 H 2.605 0.000 2 634 54 54 ASP C C 175.969 0.000 1 635 54 54 ASP CA C 52.737 0.000 1 636 54 54 ASP CB C 39.926 0.000 1 637 54 54 ASP N N 111.443 0.000 1 638 55 55 LEU H H 7.378 0.000 1 639 55 55 LEU HA H 4.418 0.000 1 640 55 55 LEU HB2 H 1.564 0.000 2 641 55 55 LEU HB3 H 1.691 0.000 2 642 55 55 LEU HD1 H 0.922 0.000 . 643 55 55 LEU HD2 H 0.963 0.000 . 644 55 55 LEU HG H 2.087 0.000 1 645 55 55 LEU C C 177.799 0.000 1 646 55 55 LEU CA C 55.684 0.000 1 647 55 55 LEU CB C 43.432 0.007 1 648 55 55 LEU CD1 C 24.941 0.000 2 649 55 55 LEU CD2 C 25.278 0.000 2 650 55 55 LEU CG C 27.133 0.000 1 651 55 55 LEU N N 121.118 0.000 1 652 56 56 THR H H 8.470 0.000 1 653 56 56 THR HA H 5.215 0.000 1 654 56 56 THR HB H 4.798 0.000 1 655 56 56 THR HG1 H 5.633 0.000 1 656 56 56 THR HG2 H 1.220 0.000 . 657 56 56 THR C C 176.534 0.000 1 658 56 56 THR CA C 60.308 0.000 1 659 56 56 THR CB C 71.303 0.000 1 660 56 56 THR CG2 C 22.256 0.000 1 661 56 56 THR N N 114.331 0.000 1 662 57 57 VAL H H 8.850 0.000 1 663 57 57 VAL HA H 3.733 0.000 1 664 57 57 VAL HB H 2.325 0.000 1 665 57 57 VAL HG1 H 0.822 0.000 . 666 57 57 VAL HG2 H 0.947 0.000 . 667 57 57 VAL C C 178.775 0.000 1 668 57 57 VAL CA C 66.819 0.000 1 669 57 57 VAL CB C 31.718 0.000 1 670 57 57 VAL CG1 C 21.443 0.000 2 671 57 57 VAL CG2 C 24.083 0.000 2 672 57 57 VAL N N 122.551 0.000 1 673 58 58 GLY H H 9.383 0.000 1 674 58 58 GLY HA2 H 3.915 0.000 . 675 58 58 GLY HA3 H 3.716 0.000 2 676 58 58 GLY C C 176.940 0.000 1 677 58 58 GLY CA C 47.258 0.000 1 678 58 58 GLY N N 105.431 0.000 1 679 59 59 GLN H H 8.030 0.000 1 680 59 59 GLN HA H 4.147 0.000 1 681 59 59 GLN HB2 H 2.074 0.000 2 682 59 59 GLN HB3 H 2.484 0.000 2 683 59 59 GLN HE21 H 6.835 0.000 2 684 59 59 GLN HE22 H 7.522 0.001 2 685 59 59 GLN HG2 H 2.445 0.000 2 686 59 59 GLN HG3 H 2.445 0.000 2 687 59 59 GLN C C 179.312 0.000 1 688 59 59 GLN CA C 58.604 0.000 1 689 59 59 GLN CB C 29.020 0.016 1 690 59 59 GLN CD C 180.278 0.010 1 691 59 59 GLN CG C 35.094 0.000 1 692 59 59 GLN N N 120.982 0.000 1 693 59 59 GLN NE2 N 111.373 0.000 1 694 60 60 PHE H H 8.690 0.000 1 695 60 60 PHE HA H 4.268 0.000 1 696 60 60 PHE HB2 H 3.357 0.000 2 697 60 60 PHE HB3 H 3.068 0.000 2 698 60 60 PHE HD1 H 6.911 0.012 3 699 60 60 PHE HD2 H 6.911 0.012 3 700 60 60 PHE HE1 H 6.717 0.000 3 701 60 60 PHE HE2 H 6.717 0.000 3 702 60 60 PHE HZ H 6.285 0.000 1 703 60 60 PHE C C 176.735 0.000 1 704 60 60 PHE CA C 61.096 0.000 1 705 60 60 PHE CB C 38.886 0.168 1 706 60 60 PHE CD1 C 130.951 0.000 3 707 60 60 PHE CE1 C 130.329 0.000 3 708 60 60 PHE CZ C 128.976 0.000 1 709 60 60 PHE N N 124.056 0.000 1 710 61 61 VAL H H 8.599 0.000 1 711 61 61 VAL HA H 3.019 0.000 1 712 61 61 VAL HB H 2.159 0.000 1 713 61 61 VAL HG1 H 0.687 0.000 . 714 61 61 VAL HG2 H 0.980 0.000 . 715 61 61 VAL C C 177.151 0.000 1 716 61 61 VAL CA C 67.195 0.000 1 717 61 61 VAL CB C 30.856 0.000 1 718 61 61 VAL CG1 C 22.144 0.000 2 719 61 61 VAL CG2 C 23.874 0.000 2 720 61 61 VAL N N 119.377 0.000 1 721 62 62 TYR H H 7.183 0.000 1 722 62 62 TYR HA H 4.016 0.000 1 723 62 62 TYR HB2 H 3.173 0.000 2 724 62 62 TYR HB3 H 3.080 0.000 2 725 62 62 TYR HD1 H 7.182 0.003 3 726 62 62 TYR HD2 H 7.182 0.003 3 727 62 62 TYR HE1 H 6.806 0.000 3 728 62 62 TYR HE2 H 6.806 0.000 3 729 62 62 TYR C C 177.438 0.000 1 730 62 62 TYR CA C 61.646 0.000 1 731 62 62 TYR CB C 37.798 0.024 1 732 62 62 TYR CD1 C 133.011 0.000 3 733 62 62 TYR CD2 C 133.011 0.000 3 734 62 62 TYR CE1 C 118.167 0.000 3 735 62 62 TYR N N 117.678 0.000 1 736 63 63 VAL H H 7.345 0.000 1 737 63 63 VAL HA H 3.410 0.000 1 738 63 63 VAL HB H 2.217 0.000 1 739 63 63 VAL HG1 H 0.811 0.000 . 740 63 63 VAL HG2 H 1.133 0.000 . 741 63 63 VAL C C 178.887 0.000 1 742 63 63 VAL CA C 66.600 0.000 1 743 63 63 VAL CB C 31.070 0.000 1 744 63 63 VAL CG1 C 20.953 0.000 2 745 63 63 VAL CG2 C 22.401 0.000 2 746 63 63 VAL N N 119.955 0.000 1 747 64 64 ILE H H 7.213 0.003 1 748 64 64 ILE HA H 3.316 0.000 1 749 64 64 ILE HB H 1.432 0.000 1 750 64 64 ILE HD1 H -0.036 0.000 . 751 64 64 ILE HG12 H 0.362 0.000 2 752 64 64 ILE HG13 H 0.549 0.000 2 753 64 64 ILE HG2 H -0.048 0.000 . 754 64 64 ILE C C 177.793 0.000 1 755 64 64 ILE CA C 63.827 0.000 1 756 64 64 ILE CB C 36.445 0.000 1 757 64 64 ILE CD1 C 12.093 0.000 1 758 64 64 ILE CG1 C 26.283 0.000 1 759 64 64 ILE CG2 C 16.929 0.000 1 760 64 64 ILE N N 118.255 0.001 1 761 65 65 ARG H H 8.534 0.000 1 762 65 65 ARG HA H 3.382 0.000 1 763 65 65 ARG HB2 H 1.708 0.000 2 764 65 65 ARG HB3 H 1.750 0.000 2 765 65 65 ARG HD2 H 3.030 0.000 2 766 65 65 ARG HD3 H 3.030 0.000 2 767 65 65 ARG HG2 H 1.327 0.000 2 768 65 65 ARG HG3 H 1.549 0.000 2 769 65 65 ARG C C 178.398 0.000 1 770 65 65 ARG CA C 60.179 0.000 1 771 65 65 ARG CB C 30.206 0.006 1 772 65 65 ARG CD C 43.286 0.000 1 773 65 65 ARG CG C 28.517 0.002 1 774 65 65 ARG N N 119.285 0.000 1 775 66 66 LYS H H 7.613 0.000 1 776 66 66 LYS HA H 3.986 0.000 1 777 66 66 LYS HB2 H 1.715 0.000 2 778 66 66 LYS HB3 H 1.754 0.000 2 779 66 66 LYS HD2 H 1.584 0.000 2 780 66 66 LYS HD3 H 1.584 0.000 2 781 66 66 LYS HE2 H 2.850 0.000 2 782 66 66 LYS HE3 H 2.850 0.000 2 783 66 66 LYS HG2 H 1.277 0.000 2 784 66 66 LYS HG3 H 1.356 0.000 2 785 66 66 LYS C C 178.760 0.000 1 786 66 66 LYS CA C 58.226 0.000 1 787 66 66 LYS CB C 32.013 0.003 1 788 66 66 LYS CD C 28.880 0.000 1 789 66 66 LYS CE C 41.993 0.000 1 790 66 66 LYS CG C 24.715 0.014 1 791 66 66 LYS N N 115.929 0.000 1 792 67 67 ARG H H 7.656 0.000 1 793 67 67 ARG HA H 4.152 0.000 1 794 67 67 ARG HB2 H 1.917 0.000 2 795 67 67 ARG HB3 H 2.061 0.000 2 796 67 67 ARG HD2 H 3.271 0.000 2 797 67 67 ARG HD3 H 3.271 0.000 2 798 67 67 ARG HG2 H 1.759 0.000 2 799 67 67 ARG HG3 H 1.886 0.000 2 800 67 67 ARG C C 177.980 0.000 1 801 67 67 ARG CA C 57.920 0.000 1 802 67 67 ARG CB C 30.173 0.018 1 803 67 67 ARG CD C 42.965 0.000 1 804 67 67 ARG CG C 27.038 0.012 1 805 67 67 ARG N N 118.540 0.000 1 806 68 68 ILE H H 7.692 0.000 1 807 68 68 ILE HA H 4.226 0.000 1 808 68 68 ILE HB H 1.811 0.000 1 809 68 68 ILE HD1 H 0.524 0.000 . 810 68 68 ILE HG12 H 1.123 0.000 2 811 68 68 ILE HG13 H 1.283 0.000 2 812 68 68 ILE HG2 H 0.761 0.000 . 813 68 68 ILE C C 174.563 0.000 1 814 68 68 ILE CA C 61.469 0.000 1 815 68 68 ILE CB C 38.885 0.000 1 816 68 68 ILE CD1 C 14.632 0.000 1 817 68 68 ILE CG1 C 26.334 0.000 1 818 68 68 ILE CG2 C 17.778 0.000 1 819 68 68 ILE N N 112.428 0.000 1 820 69 69 MET H H 7.846 0.000 1 821 69 69 MET HA H 4.014 0.000 1 822 69 69 MET HB2 H 2.095 0.000 2 823 69 69 MET HB3 H 2.209 0.000 2 824 69 69 MET HE H 2.081 0.000 . 825 69 69 MET HG2 H 2.470 0.000 2 826 69 69 MET HG3 H 2.470 0.000 2 827 69 69 MET C C 175.425 0.000 1 828 69 69 MET CA C 55.719 0.000 1 829 69 69 MET CB C 29.357 0.000 1 830 69 69 MET CE C 16.898 0.000 1 831 69 69 MET CG C 32.323 0.000 1 832 69 69 MET N N 118.612 0.000 1 833 70 70 LEU H H 7.445 0.000 1 834 70 70 LEU HA H 4.629 0.000 1 835 70 70 LEU HB2 H 1.570 0.000 2 836 70 70 LEU HB3 H 1.230 0.000 2 837 70 70 LEU HD1 H 0.894 0.000 . 838 70 70 LEU HD2 H 0.766 0.000 . 839 70 70 LEU HG H 1.588 0.000 1 840 70 70 LEU CA C 52.505 0.000 1 841 70 70 LEU CB C 44.094 0.024 1 842 70 70 LEU CD1 C 25.378 0.000 2 843 70 70 LEU CD2 C 25.941 0.000 2 844 70 70 LEU CG C 26.522 0.000 1 845 70 70 LEU N N 122.023 0.000 1 846 71 71 PRO HA H 4.680 0.000 1 847 71 71 PRO HB2 H 2.028 0.000 2 848 71 71 PRO HB3 H 2.487 0.000 2 849 71 71 PRO HD2 H 3.505 0.000 2 850 71 71 PRO HD3 H 4.102 0.000 2 851 71 71 PRO HG2 H 2.028 0.000 2 852 71 71 PRO HG3 H 2.110 0.000 2 853 71 71 PRO CA C 62.090 0.000 1 854 71 71 PRO CB C 31.309 0.007 1 855 71 71 PRO CD C 51.321 0.001 1 856 71 71 PRO CG C 27.724 0.012 1 857 72 72 PRO HA H 4.105 0.000 1 858 72 72 PRO HB2 H 1.941 0.000 2 859 72 72 PRO HB3 H 2.322 0.000 2 860 72 72 PRO HD2 H 3.785 0.000 2 861 72 72 PRO HD3 H 3.785 0.000 2 862 72 72 PRO HG2 H 2.052 0.000 2 863 72 72 PRO HG3 H 2.098 0.000 2 864 72 72 PRO C C 177.036 0.000 1 865 72 72 PRO CA C 64.948 0.000 1 866 72 72 PRO CB C 32.032 0.027 1 867 72 72 PRO CD C 50.701 0.000 1 868 72 72 PRO CG C 27.540 0.005 1 869 73 73 GLU H H 9.051 0.000 1 870 73 73 GLU HA H 4.163 0.000 1 871 73 73 GLU HB2 H 2.030 0.000 2 872 73 73 GLU HB3 H 2.073 0.000 2 873 73 73 GLU HG2 H 2.207 0.000 2 874 73 73 GLU HG3 H 2.306 0.000 2 875 73 73 GLU C C 176.433 0.000 1 876 73 73 GLU CA C 57.740 0.000 1 877 73 73 GLU CB C 28.331 0.005 1 878 73 73 GLU CG C 36.212 0.007 1 879 73 73 GLU N N 115.155 0.000 1 880 74 74 LYS H H 7.786 0.000 1 881 74 74 LYS HA H 4.507 0.000 1 882 74 74 LYS HB2 H 1.762 0.000 2 883 74 74 LYS HB3 H 1.916 0.000 2 884 74 74 LYS HD2 H 1.730 0.000 2 885 74 74 LYS HD3 H 1.730 0.000 2 886 74 74 LYS HE2 H 3.049 0.000 2 887 74 74 LYS HE3 H 3.049 0.000 2 888 74 74 LYS HG2 H 1.401 0.000 2 889 74 74 LYS HG3 H 1.454 0.000 2 890 74 74 LYS C C 174.809 0.000 1 891 74 74 LYS CA C 54.751 0.000 1 892 74 74 LYS CB C 32.744 0.010 1 893 74 74 LYS CD C 28.815 0.000 1 894 74 74 LYS CE C 42.273 0.000 1 895 74 74 LYS CG C 25.239 0.000 1 896 74 74 LYS N N 121.775 0.000 1 897 75 75 ALA H H 8.416 0.000 1 898 75 75 ALA HA H 4.033 0.000 1 899 75 75 ALA HB H 1.207 0.000 . 900 75 75 ALA C C 175.775 0.000 1 901 75 75 ALA CA C 52.307 0.000 1 902 75 75 ALA CB C 20.863 0.000 1 903 75 75 ALA N N 128.167 0.000 1 904 76 76 ILE H H 7.162 0.000 1 905 76 76 ILE HA H 4.539 0.000 1 906 76 76 ILE HB H 1.383 0.000 1 907 76 76 ILE HD1 H 0.516 0.000 . 908 76 76 ILE HG12 H 1.383 0.000 2 909 76 76 ILE HG13 H 0.775 0.000 2 910 76 76 ILE HG2 H 0.617 0.000 . 911 76 76 ILE C C 172.523 0.000 1 912 76 76 ILE CA C 59.915 0.000 1 913 76 76 ILE CB C 41.230 0.000 1 914 76 76 ILE CD1 C 13.914 0.000 1 915 76 76 ILE CG1 C 27.822 0.007 1 916 76 76 ILE CG2 C 16.770 0.000 1 917 76 76 ILE N N 114.451 0.000 1 918 77 77 PHE H H 8.935 0.000 1 919 77 77 PHE HA H 4.533 0.000 1 920 77 77 PHE HB2 H 2.479 0.000 2 921 77 77 PHE HB3 H 2.591 0.000 2 922 77 77 PHE HD1 H 6.964 0.002 3 923 77 77 PHE HD2 H 6.964 0.002 3 924 77 77 PHE HE1 H 7.200 0.000 3 925 77 77 PHE HE2 H 7.200 0.000 3 926 77 77 PHE HZ H 7.225 0.000 1 927 77 77 PHE C C 174.412 0.000 1 928 77 77 PHE CA C 56.560 0.000 1 929 77 77 PHE CB C 42.405 0.046 1 930 77 77 PHE CD1 C 132.218 0.000 3 931 77 77 PHE CE1 C 131.083 0.000 3 932 77 77 PHE CZ C 129.529 0.000 1 933 77 77 PHE N N 124.098 0.000 1 934 78 78 ILE H H 8.005 0.000 1 935 78 78 ILE HA H 5.197 0.000 1 936 78 78 ILE HB H 1.795 0.000 1 937 78 78 ILE HD1 H 0.773 0.000 . 938 78 78 ILE HG12 H 1.341 0.000 2 939 78 78 ILE HG13 H 1.151 0.000 2 940 78 78 ILE HG2 H 0.776 0.000 . 941 78 78 ILE C C 173.290 0.000 1 942 78 78 ILE CA C 58.109 0.000 1 943 78 78 ILE CB C 39.361 0.000 1 944 78 78 ILE CD1 C 12.871 0.000 1 945 78 78 ILE CG1 C 26.753 0.014 1 946 78 78 ILE CG2 C 17.347 0.000 1 947 78 78 ILE N N 117.560 0.000 1 948 79 79 PHE H H 9.182 0.000 1 949 79 79 PHE HA H 5.334 0.000 1 950 79 79 PHE HB2 H 2.925 0.000 2 951 79 79 PHE HB3 H 2.925 0.000 2 952 79 79 PHE HD1 H 6.933 0.004 3 953 79 79 PHE HD2 H 6.933 0.004 3 954 79 79 PHE HE1 H 7.178 0.000 3 955 79 79 PHE HE2 H 7.178 0.000 3 956 79 79 PHE HZ H 7.038 0.000 1 957 79 79 PHE C C 176.270 0.000 1 958 79 79 PHE CA C 55.927 0.000 1 959 79 79 PHE CB C 42.725 0.033 1 960 79 79 PHE CD1 C 131.861 0.000 3 961 79 79 PHE CE1 C 131.195 0.000 3 962 79 79 PHE CZ C 129.281 0.000 1 963 79 79 PHE N N 120.940 0.000 1 964 80 80 VAL H H 8.818 0.000 1 965 80 80 VAL HA H 4.502 0.000 1 966 80 80 VAL HB H 1.566 0.000 1 967 80 80 VAL HG1 H 0.658 0.000 . 968 80 80 VAL HG2 H 0.726 0.000 . 969 80 80 VAL C C 175.737 0.000 1 970 80 80 VAL CA C 60.484 0.000 1 971 80 80 VAL CB C 34.243 0.000 1 972 80 80 VAL CG1 C 21.407 0.000 2 973 80 80 VAL CG2 C 20.673 0.000 2 974 80 80 VAL N N 118.049 0.000 1 975 81 81 ASN H H 9.683 0.000 1 976 81 81 ASN HA H 4.329 0.000 1 977 81 81 ASN HB2 H 2.786 0.000 2 978 81 81 ASN HB3 H 3.034 0.000 2 979 81 81 ASN HD21 H 7.130 0.002 2 980 81 81 ASN HD22 H 8.747 0.001 2 981 81 81 ASN C C 174.053 0.000 1 982 81 81 ASN CA C 55.238 0.000 1 983 81 81 ASN CB C 37.442 0.002 1 984 81 81 ASN CG C 177.933 0.000 1 985 81 81 ASN N N 127.644 0.000 1 986 81 81 ASN ND2 N 116.023 0.000 1 987 82 82 ASP H H 8.778 0.000 1 988 82 82 ASP HA H 4.146 0.000 1 989 82 82 ASP HB2 H 2.689 0.000 2 990 82 82 ASP HB3 H 2.820 0.000 2 991 82 82 ASP C C 174.572 0.000 1 992 82 82 ASP CA C 55.586 0.000 1 993 82 82 ASP CB C 39.556 0.058 1 994 82 82 ASP N N 112.822 0.000 1 995 83 83 THR H H 8.071 0.000 1 996 83 83 THR HA H 4.704 0.000 1 997 83 83 THR HB H 4.121 0.000 1 998 83 83 THR HG2 H 1.208 0.000 . 999 83 83 THR C C 172.186 0.000 1 1000 83 83 THR CA C 60.849 0.000 1 1001 83 83 THR CB C 72.216 0.000 1 1002 83 83 THR CG2 C 21.275 0.000 1 1003 83 83 THR N N 112.609 0.000 1 1004 84 84 LEU H H 8.509 0.000 1 1005 84 84 LEU HA H 5.093 0.000 1 1006 84 84 LEU HB2 H 1.672 0.000 2 1007 84 84 LEU HB3 H 1.452 0.000 2 1008 84 84 LEU HD1 H 0.756 0.000 . 1009 84 84 LEU HD2 H 0.607 0.000 . 1010 84 84 LEU HG H 1.341 0.000 1 1011 84 84 LEU CA C 51.936 0.000 1 1012 84 84 LEU CB C 42.733 0.000 1 1013 84 84 LEU CD1 C 25.368 0.000 2 1014 84 84 LEU CD2 C 25.499 0.000 2 1015 84 84 LEU CG C 27.093 0.000 1 1016 84 84 LEU N N 125.951 0.000 1 1017 85 85 PRO HA H 4.821 0.000 1 1018 85 85 PRO HB2 H 1.840 0.000 2 1019 85 85 PRO HB3 H 2.199 0.000 2 1020 85 85 PRO HD2 H 3.945 0.000 2 1021 85 85 PRO HD3 H 4.245 0.000 2 1022 85 85 PRO HG2 H 1.669 0.000 2 1023 85 85 PRO HG3 H 1.911 0.000 2 1024 85 85 PRO CA C 60.908 0.000 1 1025 85 85 PRO CB C 30.803 0.003 1 1026 85 85 PRO CD C 50.776 0.033 1 1027 85 85 PRO CG C 26.846 0.024 1 1028 86 86 PRO HA H 4.568 0.000 1 1029 86 86 PRO HB2 H 1.992 0.000 2 1030 86 86 PRO HB3 H 2.467 0.000 2 1031 86 86 PRO HD2 H 3.526 0.000 2 1032 86 86 PRO HD3 H 3.944 0.000 2 1033 86 86 PRO HG2 H 2.122 0.000 2 1034 86 86 PRO HG3 H 2.177 0.000 2 1035 86 86 PRO C C 177.890 0.000 1 1036 86 86 PRO CA C 62.477 0.000 1 1037 86 86 PRO CB C 31.924 0.017 1 1038 86 86 PRO CD C 50.581 0.007 1 1039 86 86 PRO CG C 27.773 0.007 1 1040 87 87 THR H H 8.288 0.000 1 1041 87 87 THR HA H 3.798 0.000 1 1042 87 87 THR HB H 4.158 0.000 1 1043 87 87 THR HG2 H 1.321 0.000 . 1044 87 87 THR C C 175.704 0.000 1 1045 87 87 THR CA C 65.094 0.000 1 1046 87 87 THR CB C 68.800 0.000 1 1047 87 87 THR CG2 C 22.385 0.000 1 1048 87 87 THR N N 114.865 0.000 1 1049 88 88 ALA H H 8.032 0.000 1 1050 88 88 ALA HA H 4.416 0.000 1 1051 88 88 ALA HB H 1.439 0.000 . 1052 88 88 ALA C C 177.728 0.000 1 1053 88 88 ALA CA C 52.072 0.000 1 1054 88 88 ALA CB C 19.324 0.000 1 1055 88 88 ALA N N 119.678 0.000 1 1056 89 89 ALA H H 7.464 0.000 1 1057 89 89 ALA HA H 4.188 0.000 1 1058 89 89 ALA HB H 1.449 0.000 . 1059 89 89 ALA C C 176.577 0.000 1 1060 89 89 ALA CA C 52.417 0.000 1 1061 89 89 ALA CB C 19.274 0.000 1 1062 89 89 ALA N N 120.361 0.000 1 1063 90 90 LEU H H 8.492 0.000 1 1064 90 90 LEU HA H 4.463 0.000 1 1065 90 90 LEU HB2 H 1.805 0.000 2 1066 90 90 LEU HB3 H 1.719 0.000 2 1067 90 90 LEU HD1 H 0.836 0.000 . 1068 90 90 LEU HD2 H 0.974 0.000 . 1069 90 90 LEU HG H 1.820 0.000 1 1070 90 90 LEU C C 179.517 0.000 1 1071 90 90 LEU CA C 54.660 0.000 1 1072 90 90 LEU CB C 42.577 0.013 1 1073 90 90 LEU CD1 C 23.225 0.000 2 1074 90 90 LEU CD2 C 25.385 0.000 2 1075 90 90 LEU CG C 27.609 0.000 1 1076 90 90 LEU N N 119.426 0.000 1 1077 91 91 MET H H 9.228 0.000 1 1078 91 91 MET HA H 4.264 0.000 1 1079 91 91 MET HB2 H 1.488 0.000 2 1080 91 91 MET HB3 H 2.090 0.000 2 1081 91 91 MET HE H 1.193 0.000 . 1082 91 91 MET HG2 H 2.231 0.000 2 1083 91 91 MET HG3 H 2.321 0.000 2 1084 91 91 MET C C 178.924 0.000 1 1085 91 91 MET CA C 56.795 0.000 1 1086 91 91 MET CB C 29.296 0.000 1 1087 91 91 MET CE C 15.499 0.000 1 1088 91 91 MET CG C 32.849 0.006 1 1089 91 91 MET N N 121.671 0.000 1 1090 92 92 SER H H 8.796 0.000 1 1091 92 92 SER HA H 3.984 0.000 1 1092 92 92 SER HB2 H 3.988 0.000 2 1093 92 92 SER HB3 H 3.988 0.000 2 1094 92 92 SER C C 176.328 0.000 1 1095 92 92 SER CA C 60.956 0.000 1 1096 92 92 SER CB C 61.587 0.000 1 1097 92 92 SER N N 113.060 0.000 1 1098 93 93 ALA H H 7.058 0.000 1 1099 93 93 ALA HA H 4.356 0.000 1 1100 93 93 ALA HB H 1.660 0.000 . 1101 93 93 ALA C C 180.789 0.000 1 1102 93 93 ALA CA C 54.840 0.000 1 1103 93 93 ALA CB C 18.625 0.000 1 1104 93 93 ALA N N 126.805 0.000 1 1105 94 94 ILE H H 7.897 0.000 1 1106 94 94 ILE HA H 4.050 0.000 1 1107 94 94 ILE HB H 2.173 0.000 1 1108 94 94 ILE HD1 H 0.776 0.000 . 1109 94 94 ILE HG12 H 1.372 0.000 2 1110 94 94 ILE HG13 H 1.651 0.000 2 1111 94 94 ILE HG2 H 0.991 0.000 . 1112 94 94 ILE C C 178.324 0.000 1 1113 94 94 ILE CA C 62.699 0.000 1 1114 94 94 ILE CB C 36.362 0.000 1 1115 94 94 ILE CD1 C 10.890 0.000 1 1116 94 94 ILE CG1 C 26.988 0.000 1 1117 94 94 ILE CG2 C 19.107 0.000 1 1118 94 94 ILE N N 118.895 0.000 1 1119 95 95 TYR H H 8.882 0.000 1 1120 95 95 TYR HA H 4.007 0.000 1 1121 95 95 TYR HB2 H 3.021 0.000 2 1122 95 95 TYR HB3 H 3.166 0.000 2 1123 95 95 TYR HD1 H 7.051 0.005 3 1124 95 95 TYR HD2 H 7.051 0.005 3 1125 95 95 TYR HE1 H 6.881 0.001 3 1126 95 95 TYR HE2 H 6.881 0.001 3 1127 95 95 TYR C C 176.018 0.000 1 1128 95 95 TYR CA C 62.305 0.000 1 1129 95 95 TYR CB C 39.077 0.053 1 1130 95 95 TYR CD1 C 133.474 0.000 3 1131 95 95 TYR CE1 C 118.180 0.000 3 1132 95 95 TYR N N 120.702 0.000 1 1133 96 96 GLN H H 7.765 0.000 1 1134 96 96 GLN HA H 3.783 0.000 1 1135 96 96 GLN HB2 H 2.184 0.000 2 1136 96 96 GLN HB3 H 2.225 0.000 2 1137 96 96 GLN HE21 H 6.950 0.002 2 1138 96 96 GLN HE22 H 7.583 0.001 2 1139 96 96 GLN HG2 H 2.580 0.000 2 1140 96 96 GLN HG3 H 2.580 0.000 2 1141 96 96 GLN C C 177.284 0.000 1 1142 96 96 GLN CA C 58.720 0.000 1 1143 96 96 GLN CB C 28.291 0.001 1 1144 96 96 GLN CD C 180.139 0.009 1 1145 96 96 GLN CG C 33.512 0.000 1 1146 96 96 GLN N N 115.082 0.000 1 1147 96 96 GLN NE2 N 112.137 0.000 1 1148 97 97 GLU H H 7.147 0.000 1 1149 97 97 GLU HA H 4.090 0.000 1 1150 97 97 GLU HB2 H 1.581 0.000 2 1151 97 97 GLU HB3 H 1.816 0.000 2 1152 97 97 GLU HG2 H 1.537 0.000 2 1153 97 97 GLU HG3 H 1.975 0.000 2 1154 97 97 GLU C C 178.152 0.000 1 1155 97 97 GLU CA C 57.820 0.000 1 1156 97 97 GLU CB C 31.541 0.008 1 1157 97 97 GLU CG C 35.582 0.008 1 1158 97 97 GLU N N 114.426 0.000 1 1159 98 98 HIS H H 8.263 0.000 1 1160 98 98 HIS HA H 4.826 0.000 1 1161 98 98 HIS HB2 H 2.787 0.000 2 1162 98 98 HIS HB3 H 3.218 0.000 2 1163 98 98 HIS HD2 H 7.043 0.006 1 1164 98 98 HIS HE1 H 7.871 0.000 1 1165 98 98 HIS C C 175.896 0.000 1 1166 98 98 HIS CA C 56.711 0.000 1 1167 98 98 HIS CB C 32.852 0.028 1 1168 98 98 HIS CD2 C 119.832 0.000 1 1169 98 98 HIS CE1 C 138.942 0.000 1 1170 98 98 HIS N N 113.349 0.000 1 1171 99 99 LYS H H 8.087 0.000 1 1172 99 99 LYS HA H 3.979 0.000 1 1173 99 99 LYS HB2 H 1.200 0.000 2 1174 99 99 LYS HB3 H 1.200 0.000 2 1175 99 99 LYS HD2 H 0.896 0.000 2 1176 99 99 LYS HD3 H 1.224 0.000 2 1177 99 99 LYS HE2 H 2.760 0.000 2 1178 99 99 LYS HE3 H 2.788 0.000 2 1179 99 99 LYS HG2 H 1.005 0.000 2 1180 99 99 LYS HG3 H 1.005 0.000 2 1181 99 99 LYS C C 174.777 0.000 1 1182 99 99 LYS CA C 57.602 0.000 1 1183 99 99 LYS CB C 31.632 0.000 1 1184 99 99 LYS CD C 29.311 0.004 1 1185 99 99 LYS CE C 42.272 0.007 1 1186 99 99 LYS CG C 22.595 0.000 1 1187 99 99 LYS N N 120.924 0.000 1 1188 100 100 ASP H H 9.008 0.000 1 1189 100 100 ASP HA H 4.765 0.000 1 1190 100 100 ASP HB2 H 3.173 0.000 2 1191 100 100 ASP HB3 H 3.891 0.000 2 1192 100 100 ASP C C 177.694 0.000 1 1193 100 100 ASP CA C 54.030 0.000 1 1194 100 100 ASP CB C 43.444 0.013 1 1195 100 100 ASP N N 124.196 0.000 1 1196 101 101 LYS H H 8.695 0.000 1 1197 101 101 LYS HA H 4.236 0.000 1 1198 101 101 LYS HB2 H 2.045 0.000 2 1199 101 101 LYS HB3 H 2.045 0.000 2 1200 101 101 LYS HD2 H 1.710 0.000 2 1201 101 101 LYS HD3 H 1.710 0.000 2 1202 101 101 LYS HE2 H 2.971 0.000 2 1203 101 101 LYS HE3 H 2.971 0.000 2 1204 101 101 LYS HG2 H 1.655 0.000 2 1205 101 101 LYS HG3 H 1.705 0.000 2 1206 101 101 LYS C C 178.023 0.000 1 1207 101 101 LYS CA C 59.475 0.000 1 1208 101 101 LYS CB C 32.889 0.000 1 1209 101 101 LYS CD C 28.993 0.000 1 1210 101 101 LYS CE C 42.111 0.000 1 1211 101 101 LYS CG C 25.587 0.014 1 1212 101 101 LYS N N 125.993 0.000 1 1213 102 102 ASP H H 10.265 0.000 1 1214 102 102 ASP HA H 4.119 0.000 1 1215 102 102 ASP HB2 H 2.609 0.000 2 1216 102 102 ASP HB3 H 2.872 0.000 2 1217 102 102 ASP C C 176.820 0.000 1 1218 102 102 ASP CA C 54.653 0.000 1 1219 102 102 ASP CB C 39.730 0.006 1 1220 102 102 ASP N N 119.342 0.000 1 1221 103 103 GLY H H 8.175 0.000 1 1222 103 103 GLY HA2 H 3.489 0.000 . 1223 103 103 GLY HA3 H 4.411 0.000 2 1224 103 103 GLY C C 174.655 0.000 1 1225 103 103 GLY CA C 45.350 0.010 1 1226 103 103 GLY N N 106.132 0.000 1 1227 104 104 PHE H H 9.578 0.003 1 1228 104 104 PHE HA H 4.670 0.000 1 1229 104 104 PHE HB2 H 2.083 0.000 2 1230 104 104 PHE HB3 H 3.473 0.000 2 1231 104 104 PHE HD1 H 7.266 0.000 3 1232 104 104 PHE HD2 H 7.266 0.000 3 1233 104 104 PHE HE1 H 7.207 0.000 3 1234 104 104 PHE HE2 H 7.207 0.000 3 1235 104 104 PHE HZ H 6.933 0.000 1 1236 104 104 PHE C C 174.937 0.000 1 1237 104 104 PHE CA C 59.409 0.000 1 1238 104 104 PHE CB C 39.793 0.004 1 1239 104 104 PHE CD1 C 131.199 0.000 3 1240 104 104 PHE CE1 C 130.687 0.000 3 1241 104 104 PHE CZ C 127.724 0.000 1 1242 104 104 PHE N N 121.797 0.005 1 1243 105 105 LEU H H 8.368 0.000 1 1244 105 105 LEU HA H 4.894 0.000 1 1245 105 105 LEU HB2 H 1.451 0.000 2 1246 105 105 LEU HB3 H 2.096 0.000 2 1247 105 105 LEU HD1 H 0.704 0.000 . 1248 105 105 LEU HD2 H 0.926 0.000 . 1249 105 105 LEU HG H 1.443 0.000 1 1250 105 105 LEU C C 173.967 0.000 1 1251 105 105 LEU CA C 53.454 0.000 1 1252 105 105 LEU CB C 45.062 0.000 1 1253 105 105 LEU CD1 C 26.154 0.000 2 1254 105 105 LEU CD2 C 24.239 0.000 2 1255 105 105 LEU CG C 27.305 0.000 1 1256 105 105 LEU N N 119.955 0.000 1 1257 106 106 TYR H H 9.141 0.000 1 1258 106 106 TYR HA H 4.993 0.000 1 1259 106 106 TYR HB2 H 3.077 0.000 2 1260 106 106 TYR HB3 H 2.939 0.000 2 1261 106 106 TYR HD1 H 7.291 0.001 3 1262 106 106 TYR HD2 H 7.291 0.001 3 1263 106 106 TYR HE1 H 7.275 0.000 3 1264 106 106 TYR HE2 H 7.275 0.000 3 1265 106 106 TYR C C 176.111 0.000 1 1266 106 106 TYR CA C 58.801 0.000 1 1267 106 106 TYR CB C 38.157 0.028 1 1268 106 106 TYR CD1 C 132.735 0.000 3 1269 106 106 TYR CE1 C 118.813 0.000 3 1270 106 106 TYR N N 127.800 0.000 1 1271 107 107 VAL H H 9.521 0.003 1 1272 107 107 VAL HA H 5.123 0.000 1 1273 107 107 VAL HB H 2.241 0.000 1 1274 107 107 VAL HG1 H 0.832 0.000 . 1275 107 107 VAL HG2 H 0.915 0.000 . 1276 107 107 VAL C C 175.719 0.000 1 1277 107 107 VAL CA C 59.500 0.000 1 1278 107 107 VAL CB C 34.840 0.000 1 1279 107 107 VAL CG1 C 20.895 0.000 2 1280 107 107 VAL CG2 C 22.129 0.000 2 1281 107 107 VAL N N 121.440 0.004 1 1282 108 108 THR H H 9.041 0.000 1 1283 108 108 THR HA H 6.115 0.000 1 1284 108 108 THR HB H 4.031 0.000 1 1285 108 108 THR HG2 H 1.214 0.000 . 1286 108 108 THR C C 174.145 0.000 1 1287 108 108 THR CA C 59.981 0.000 1 1288 108 108 THR CB C 72.219 0.000 1 1289 108 108 THR CG2 C 22.203 0.000 1 1290 108 108 THR N N 119.962 0.000 1 1291 109 109 TYR H H 8.471 0.000 1 1292 109 109 TYR HA H 6.316 0.000 1 1293 109 109 TYR HB2 H 2.553 0.000 2 1294 109 109 TYR HB3 H 2.892 0.000 2 1295 109 109 TYR HD1 H 6.827 0.000 3 1296 109 109 TYR HD2 H 6.827 0.000 3 1297 109 109 TYR HE1 H 6.625 0.010 3 1298 109 109 TYR HE2 H 6.625 0.010 3 1299 109 109 TYR C C 173.315 0.000 1 1300 109 109 TYR CA C 54.626 0.000 1 1301 109 109 TYR CB C 42.274 0.051 1 1302 109 109 TYR CD1 C 132.897 0.000 3 1303 109 109 TYR CE1 C 117.462 0.000 3 1304 109 109 TYR N N 119.926 0.000 1 1305 110 110 SER H H 9.079 0.000 1 1306 110 110 SER HA H 4.726 0.000 1 1307 110 110 SER HB2 H 3.831 0.000 2 1308 110 110 SER HB3 H 3.978 0.000 2 1309 110 110 SER C C 173.674 0.000 1 1310 110 110 SER CA C 56.074 0.000 1 1311 110 110 SER CB C 66.249 0.000 1 1312 110 110 SER N N 112.979 0.000 1 1313 111 111 GLY H H 8.425 0.000 1 1314 111 111 GLY HA2 H 3.837 0.000 . 1315 111 111 GLY HA3 H 4.806 0.000 2 1316 111 111 GLY C C 173.320 0.000 1 1317 111 111 GLY CA C 45.328 0.000 1 1318 111 111 GLY N N 111.053 0.000 1 1319 112 112 GLU H H 8.414 0.000 1 1320 112 112 GLU HA H 4.662 0.000 1 1321 112 112 GLU HB2 H 1.969 0.000 2 1322 112 112 GLU HB3 H 2.034 0.000 2 1323 112 112 GLU HG2 H 2.291 0.000 2 1324 112 112 GLU HG3 H 2.183 0.000 2 1325 112 112 GLU C C 174.567 0.000 1 1326 112 112 GLU CA C 55.749 0.000 1 1327 112 112 GLU CB C 33.094 0.017 1 1328 112 112 GLU CG C 36.427 0.000 1 1329 112 112 GLU N N 118.829 0.000 1 1330 113 113 ASN H H 8.176 0.000 1 1331 113 113 ASN HA H 4.157 0.000 1 1332 113 113 ASN HB2 H 1.571 0.000 2 1333 113 113 ASN HB3 H 1.944 0.000 2 1334 113 113 ASN HD21 H 6.535 0.001 2 1335 113 113 ASN HD22 H 6.994 0.000 2 1336 113 113 ASN C C 174.954 0.000 1 1337 113 113 ASN CA C 51.898 0.000 1 1338 113 113 ASN CB C 36.774 0.000 1 1339 113 113 ASN CG C 176.507 0.013 1 1340 113 113 ASN N N 118.045 0.000 1 1341 113 113 ASN ND2 N 109.472 0.000 1 1342 114 114 THR H H 7.378 0.000 1 1343 114 114 THR HA H 4.189 0.000 1 1344 114 114 THR HB H 3.955 0.000 1 1345 114 114 THR HG2 H 0.955 0.000 . 1346 114 114 THR C C 173.554 0.000 1 1347 114 114 THR CA C 61.070 0.000 1 1348 114 114 THR CB C 69.957 0.000 1 1349 114 114 THR CG2 C 21.287 0.000 1 1350 114 114 THR N N 112.653 0.000 1 1351 115 115 PHE H H 8.034 0.000 1 1352 115 115 PHE HA H 4.430 0.000 1 1353 115 115 PHE HB2 H 3.014 0.000 2 1354 115 115 PHE HB3 H 2.758 0.000 2 1355 115 115 PHE HD1 H 6.966 0.003 3 1356 115 115 PHE HD2 H 6.966 0.003 3 1357 115 115 PHE HE1 H 7.067 0.002 3 1358 115 115 PHE HE2 H 7.067 0.002 3 1359 115 115 PHE HZ H 7.071 0.000 1 1360 115 115 PHE C C 175.058 0.000 1 1361 115 115 PHE CA C 57.716 0.000 1 1362 115 115 PHE CB C 39.595 0.033 1 1363 115 115 PHE CD1 C 131.727 0.000 3 1364 115 115 PHE CE1 C 131.054 0.000 3 1365 115 115 PHE CZ C 129.521 0.000 1 1366 115 115 PHE N N 121.522 0.000 1 1367 116 116 GLY H H 7.715 0.000 1 1368 116 116 GLY HA2 H 3.646 0.000 2 1369 116 116 GLY HA3 H 3.646 0.000 2 1370 116 116 GLY CA C 46.142 0.000 1 1371 116 116 GLY N N 116.305 0.000 1 stop_ save_