data_25576 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human SUMO1 ; _BMRB_accession_number 25576 _BMRB_flat_file_name bmr25576.str _Entry_type original _Submission_date 2015-04-24 _Accession_date 2015-04-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of Small Ubiquitin-related MOdifier 1.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik Mandar T. . 2 Naik Nandita . . 3 Shih Hsiu-Ming . . 4 Huang Tai-huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 607 "13C chemical shifts" 433 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 6304 'Amide chemical shifts of mature human SUMO-1' stop_ _Original_release_date 2016-04-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of human SUMO ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik Mandar T. . 2 Naik Nandita . . 3 Shih Hsiu-Ming . . 4 Huang Tai-huang . . stop_ _Journal_abbreviation 'Not known' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human SUMO1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human SUMO1' $SUMO1 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_SUMO1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SUMO1 _Molecular_mass 11149.640 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MGSSHHHHHHSQDPMSDQEA KPSTEDLGDKKEGEYIKLKV IGQDSSEIHFKVKMTTHLKK LKESYCQRQGVPMNSLRFLF EGQRIADNHTPKELGMEEED VIEVYQEQTGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -13 MET 2 -12 GLY 3 -11 SER 4 -10 SER 5 -9 HIS 6 -8 HIS 7 -7 HIS 8 -6 HIS 9 -5 HIS 10 -4 HIS 11 -3 SER 12 -2 GLN 13 -1 ASP 14 0 PRO 15 1 MET 16 2 SER 17 3 ASP 18 4 GLN 19 5 GLU 20 6 ALA 21 7 LYS 22 8 PRO 23 9 SER 24 10 THR 25 11 GLU 26 12 ASP 27 13 LEU 28 14 GLY 29 15 ASP 30 16 LYS 31 17 LYS 32 18 GLU 33 19 GLY 34 20 GLU 35 21 TYR 36 22 ILE 37 23 LYS 38 24 LEU 39 25 LYS 40 26 VAL 41 27 ILE 42 28 GLY 43 29 GLN 44 30 ASP 45 31 SER 46 32 SER 47 33 GLU 48 34 ILE 49 35 HIS 50 36 PHE 51 37 LYS 52 38 VAL 53 39 LYS 54 40 MET 55 41 THR 56 42 THR 57 43 HIS 58 44 LEU 59 45 LYS 60 46 LYS 61 47 LEU 62 48 LYS 63 49 GLU 64 50 SER 65 51 TYR 66 52 CYS 67 53 GLN 68 54 ARG 69 55 GLN 70 56 GLY 71 57 VAL 72 58 PRO 73 59 MET 74 60 ASN 75 61 SER 76 62 LEU 77 63 ARG 78 64 PHE 79 65 LEU 80 66 PHE 81 67 GLU 82 68 GLY 83 69 GLN 84 70 ARG 85 71 ILE 86 72 ALA 87 73 ASP 88 74 ASN 89 75 HIS 90 76 THR 91 77 PRO 92 78 LYS 93 79 GLU 94 80 LEU 95 81 GLY 96 82 MET 97 83 GLU 98 84 GLU 99 85 GLU 100 86 ASP 101 87 VAL 102 88 ILE 103 89 GLU 104 90 VAL 105 91 TYR 106 92 GLN 107 93 GLU 108 94 GLN 109 95 THR 110 96 GLY 111 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P63165 . . . . . . PDB 1A5R . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $SUMO1 Human 9606 Eukaryota Metazoa Homo sapiens SUMO1 'Mature form of Small Ubiquitin-related MOdifier 1.' 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 _Details $SUMO1 'recombinant technology' . Escherichia coli BL21(DE3) pCDFDuet-1 'Plasmid pCDF PylT-1 with SUMO insert and pAcKRS-3 as described in Neumann et al., Mol Cell, 36, 153, 2009' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN _Saveframe_category sample _Sample_type solution _Details '13C, 15N SUMO1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO1 . mM 0.5 1 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' 'sodium azide' 0.001 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_N _Saveframe_category sample _Sample_type solution _Details '15N SUMO1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO1 . mM 0.5 1 '[U-100% 15N]' 'potassium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' 'sodium azide' 0.001 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_Phage _Saveframe_category sample _Sample_type solution _Details '15N SUMO1 in Pf1 phage alignment medium.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO1 . mM 0.5 1 '[U-100% 15N]' 'potassium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' 'sodium azide' 0.001 % . . 'natural abundance' 'Pf1 phage' 10 w/v . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_Unlabeled _Saveframe_category sample _Sample_type solution _Details SUMO1 loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO1 . mM 0.5 1 'natural abundance' 'potassium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' 'sodium azide' 0.001 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.34 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $CN save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $CN save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CN save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CN save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CN save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $CN save_ save_3D_HBHAcoNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHAcoNH' _Sample_label $CN save_ save_2D-hbCBcgcdHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-hbCBcgcdHD _Sample_label $CN save_ save_2D-hbCBcgcdceHE_12 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-hbCBcgcdceHE _Sample_label $CN save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $CN save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabeled save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CN save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CN save_ save_2D_1H-15N_HSQC_IPAP_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $Phage save_ ####################### # Sample conditions # ####################### save_Default _Saveframe_category sample_conditions _Details 'NMR data was acquired in shigemi tubes.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH pressure 1 . atm temperature 290 0.1 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $SPARKY $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HBHAcoNH' 2D-hbCBcgcdHD 2D-hbCBcgcdceHE '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $N $CN stop_ _Sample_conditions_label $Default _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human SUMO1' _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 15 MET H H 8.490 0.020 1 2 1 15 MET HA H 4.543 0.020 1 3 1 15 MET HB2 H 1.978 0.020 2 4 1 15 MET HB3 H 1.978 0.020 2 5 1 15 MET HG2 H 2.606 0.020 2 6 1 15 MET HG3 H 2.606 0.020 2 7 1 15 MET HE H 2.050 0.020 1 8 1 15 MET C C 176.763 0.400 1 9 1 15 MET CA C 55.755 0.400 1 10 1 15 MET CB C 32.553 0.400 1 11 1 15 MET CG C 32.101 0.400 1 12 1 15 MET CE C 16.938 0.400 1 13 1 15 MET N N 118.998 0.400 1 14 2 16 SER H H 8.127 0.020 1 15 2 16 SER HA H 4.458 0.020 1 16 2 16 SER HB2 H 3.848 0.020 2 17 2 16 SER HB3 H 3.848 0.020 2 18 2 16 SER C C 174.579 0.400 1 19 2 16 SER CA C 58.539 0.400 1 20 2 16 SER CB C 63.940 0.400 1 21 2 16 SER N N 116.367 0.400 1 22 3 17 ASP H H 8.360 0.020 1 23 3 17 ASP HA H 4.566 0.020 1 24 3 17 ASP HB2 H 2.670 0.020 2 25 3 17 ASP HB3 H 2.670 0.020 2 26 3 17 ASP C C 176.445 0.400 1 27 3 17 ASP CA C 54.819 0.400 1 28 3 17 ASP CB C 40.939 0.400 1 29 3 17 ASP N N 122.355 0.400 1 30 4 18 GLN H H 8.250 0.020 1 31 4 18 GLN HA H 4.262 0.020 1 32 4 18 GLN HB2 H 2.150 0.020 2 33 4 18 GLN HB3 H 1.964 0.020 2 34 4 18 GLN HG2 H 2.336 0.020 2 35 4 18 GLN HG3 H 2.336 0.020 2 36 4 18 GLN HE21 H 7.541 0.020 1 37 4 18 GLN HE22 H 6.892 0.020 1 38 4 18 GLN C C 176.138 0.400 1 39 4 18 GLN CA C 55.933 0.400 1 40 4 18 GLN CB C 29.411 0.400 1 41 4 18 GLN CG C 33.659 0.400 1 42 4 18 GLN N N 119.955 0.400 1 43 4 18 GLN NE2 N 112.030 0.400 1 44 5 19 GLU H H 8.292 0.020 1 45 5 19 GLU HA H 4.203 0.020 1 46 5 19 GLU HB2 H 1.959 0.020 2 47 5 19 GLU HB3 H 1.959 0.020 2 48 5 19 GLU HG2 H 2.186 0.020 2 49 5 19 GLU HG3 H 2.186 0.020 2 50 5 19 GLU C C 176.137 0.400 1 51 5 19 GLU CA C 56.480 0.400 1 52 5 19 GLU CB C 30.261 0.400 1 53 5 19 GLU CG C 36.449 0.400 1 54 5 19 GLU N N 121.392 0.400 1 55 6 20 ALA H H 8.253 0.020 1 56 6 20 ALA HA H 4.261 0.020 1 57 6 20 ALA HB H 1.319 0.020 1 58 6 20 ALA C C 177.348 0.400 1 59 6 20 ALA CA C 52.319 0.400 1 60 6 20 ALA CB C 19.120 0.400 1 61 6 20 ALA N N 125.339 0.400 1 62 7 21 LYS H H 8.302 0.020 1 63 7 21 LYS HA H 4.573 0.020 1 64 7 21 LYS HB2 H 1.793 0.020 2 65 7 21 LYS HB3 H 1.685 0.020 2 66 7 21 LYS HG2 H 1.419 0.020 2 67 7 21 LYS HG3 H 1.419 0.020 2 68 7 21 LYS HD2 H 1.646 0.020 2 69 7 21 LYS HD3 H 1.646 0.020 2 70 7 21 LYS HE2 H 2.970 0.020 2 71 7 21 LYS HE3 H 2.970 0.020 2 72 7 21 LYS CA C 54.062 0.400 1 73 7 21 LYS CB C 32.588 0.400 1 74 7 21 LYS CG C 24.622 0.400 1 75 7 21 LYS CD C 29.028 0.400 1 76 7 21 LYS CE C 42.083 0.400 1 77 7 21 LYS N N 122.299 0.400 1 78 8 22 PRO HA H 4.425 0.020 1 79 8 22 PRO HB2 H 2.268 0.020 1 80 8 22 PRO HB3 H 1.892 0.020 1 81 8 22 PRO HG2 H 1.979 0.020 2 82 8 22 PRO HG3 H 1.979 0.020 2 83 8 22 PRO HD2 H 3.793 0.020 1 84 8 22 PRO HD3 H 3.617 0.020 1 85 8 22 PRO C C 177.020 0.400 1 86 8 22 PRO CA C 63.029 0.400 1 87 8 22 PRO CB C 32.158 0.400 1 88 8 22 PRO CG C 27.357 0.400 1 89 8 22 PRO CD C 50.704 0.400 1 90 9 23 SER H H 8.596 0.020 1 91 9 23 SER HA H 4.479 0.020 1 92 9 23 SER HB2 H 3.860 0.020 2 93 9 23 SER HB3 H 3.860 0.020 2 94 9 23 SER C C 174.261 0.400 1 95 9 23 SER CA C 58.299 0.400 1 96 9 23 SER CB C 63.848 0.400 1 97 9 23 SER N N 116.888 0.400 1 98 10 24 THR H H 8.247 0.020 1 99 10 24 THR HA H 4.334 0.020 1 100 10 24 THR HB H 4.249 0.020 1 101 10 24 THR HG2 H 1.171 0.020 1 102 10 24 THR C C 176.158 0.400 1 103 10 24 THR CA C 61.966 0.400 1 104 10 24 THR CB C 69.581 0.400 1 105 10 24 THR CG2 C 21.499 0.400 1 106 10 24 THR N N 115.838 0.400 1 107 11 25 GLU H H 8.355 0.020 1 108 11 25 GLU HA H 4.237 0.020 1 109 11 25 GLU HB2 H 1.898 0.020 2 110 11 25 GLU HB3 H 1.898 0.020 2 111 11 25 GLU HG2 H 2.219 0.020 2 112 11 25 GLU HG3 H 2.219 0.020 2 113 11 25 GLU C C 175.920 0.400 1 114 11 25 GLU CA C 56.779 0.400 1 115 11 25 GLU CB C 29.869 0.400 1 116 11 25 GLU CG C 36.240 0.400 1 117 11 25 GLU N N 122.975 0.400 1 118 12 26 ASP H H 8.411 0.020 1 119 12 26 ASP HA H 4.562 0.020 1 120 12 26 ASP HB2 H 2.584 0.020 2 121 12 26 ASP HB3 H 2.584 0.020 2 122 12 26 ASP C C 176.402 0.400 1 123 12 26 ASP CA C 54.224 0.400 1 124 12 26 ASP CB C 41.161 0.400 1 125 12 26 ASP N N 122.117 0.400 1 126 13 27 LEU H H 8.391 0.020 1 127 13 27 LEU HA H 4.306 0.020 1 128 13 27 LEU HB2 H 1.591 0.020 1 129 13 27 LEU HB3 H 1.673 0.020 1 130 13 27 LEU HG H 1.602 0.020 1 131 13 27 LEU HD1 H 0.889 0.020 2 132 13 27 LEU HD2 H 0.810 0.020 2 133 13 27 LEU C C 178.231 0.400 1 134 13 27 LEU CA C 55.384 0.400 1 135 13 27 LEU CB C 42.132 0.400 1 136 13 27 LEU CG C 26.930 0.400 1 137 13 27 LEU CD1 C 24.935 0.400 1 138 13 27 LEU CD2 C 23.064 0.400 1 139 13 27 LEU N N 123.695 0.400 1 140 14 28 GLY H H 8.456 0.020 1 141 14 28 GLY HA2 H 3.892 0.020 2 142 14 28 GLY HA3 H 3.892 0.020 2 143 14 28 GLY C C 174.014 0.400 1 144 14 28 GLY CA C 45.600 0.400 1 145 14 28 GLY N N 108.928 0.400 1 146 15 29 ASP H H 8.207 0.020 1 147 15 29 ASP HA H 4.544 0.020 1 148 15 29 ASP HB2 H 2.625 0.020 2 149 15 29 ASP HB3 H 2.625 0.020 2 150 15 29 ASP C C 176.810 0.400 1 151 15 29 ASP CA C 54.389 0.400 1 152 15 29 ASP CB C 41.153 0.400 1 153 15 29 ASP N N 120.427 0.400 1 154 16 30 LYS H H 8.302 0.020 1 155 16 30 LYS HA H 4.269 0.020 1 156 16 30 LYS HB2 H 1.827 0.020 2 157 16 30 LYS HB3 H 1.827 0.020 2 158 16 30 LYS HG2 H 1.540 0.020 2 159 16 30 LYS HG3 H 1.540 0.020 2 160 16 30 LYS HD2 H 1.636 0.020 2 161 16 30 LYS HD3 H 1.636 0.020 2 162 16 30 LYS HE2 H 3.186 0.020 2 163 16 30 LYS HE3 H 3.186 0.020 2 164 16 30 LYS C C 176.470 0.400 1 165 16 30 LYS CA C 56.579 0.400 1 166 16 30 LYS CB C 29.470 0.400 1 167 16 30 LYS CG C 27.435 0.400 1 168 16 30 LYS CD C 28.764 0.400 1 169 16 30 LYS CE C 43.023 0.400 1 170 16 30 LYS N N 121.257 0.400 1 171 17 31 LYS H H 8.383 0.020 1 172 17 31 LYS HA H 4.267 0.020 1 173 17 31 LYS HB2 H 1.784 0.020 2 174 17 31 LYS HB3 H 1.784 0.020 2 175 17 31 LYS HG2 H 1.388 0.020 2 176 17 31 LYS HG3 H 1.388 0.020 2 177 17 31 LYS HD2 H 1.645 0.020 2 178 17 31 LYS HD3 H 1.645 0.020 2 179 17 31 LYS HE2 H 2.969 0.020 2 180 17 31 LYS HE3 H 2.969 0.020 2 181 17 31 LYS C C 176.837 0.400 1 182 17 31 LYS CA C 56.177 0.400 1 183 17 31 LYS CB C 32.684 0.400 1 184 17 31 LYS CG C 24.651 0.400 1 185 17 31 LYS CD C 29.000 0.400 1 186 17 31 LYS CE C 42.104 0.400 1 187 17 31 LYS N N 122.205 0.400 1 188 18 32 GLU H H 8.497 0.020 1 189 18 32 GLU HA H 4.252 0.020 1 190 18 32 GLU HB2 H 1.995 0.020 2 191 18 32 GLU HB3 H 1.995 0.020 2 192 18 32 GLU HG2 H 2.227 0.020 2 193 18 32 GLU HG3 H 2.227 0.020 2 194 18 32 GLU C C 176.964 0.400 1 195 18 32 GLU CA C 57.094 0.400 1 196 18 32 GLU CB C 30.261 0.400 1 197 18 32 GLU CG C 36.277 0.400 1 198 18 32 GLU N N 121.859 0.400 1 199 19 33 GLY H H 8.447 0.020 1 200 19 33 GLY HA2 H 3.917 0.020 2 201 19 33 GLY HA3 H 3.917 0.020 2 202 19 33 GLY C C 173.520 0.400 1 203 19 33 GLY CA C 45.386 0.400 1 204 19 33 GLY N N 109.716 0.400 1 205 20 34 GLU H H 8.227 0.020 1 206 20 34 GLU HA H 4.255 0.020 1 207 20 34 GLU HB2 H 1.884 0.020 2 208 20 34 GLU HB3 H 1.884 0.020 2 209 20 34 GLU HG2 H 2.224 0.020 2 210 20 34 GLU HG3 H 2.224 0.020 2 211 20 34 GLU C C 175.453 0.400 1 212 20 34 GLU CA C 56.726 0.400 1 213 20 34 GLU CB C 30.806 0.400 1 214 20 34 GLU CG C 36.253 0.400 1 215 20 34 GLU N N 119.640 0.400 1 216 21 35 TYR H H 8.367 0.020 1 217 21 35 TYR HA H 5.083 0.020 1 218 21 35 TYR HB2 H 2.810 0.020 1 219 21 35 TYR HB3 H 2.564 0.020 1 220 21 35 TYR HD1 H 6.884 0.020 1 221 21 35 TYR HD2 H 6.884 0.020 1 222 21 35 TYR HE1 H 6.771 0.020 1 223 21 35 TYR HE2 H 6.771 0.020 1 224 21 35 TYR C C 175.805 0.400 1 225 21 35 TYR CA C 57.427 0.400 1 226 21 35 TYR CB C 41.620 0.400 1 227 21 35 TYR CD1 C 133.327 0.400 1 228 21 35 TYR CD2 C 133.298 0.400 1 229 21 35 TYR CE1 C 118.245 0.400 1 230 21 35 TYR CE2 C 118.245 0.400 1 231 21 35 TYR N N 119.301 0.400 1 232 22 36 ILE H H 9.151 0.020 1 233 22 36 ILE HA H 4.787 0.020 1 234 22 36 ILE HB H 1.637 0.020 1 235 22 36 ILE HG12 H 1.323 0.020 1 236 22 36 ILE HG13 H 0.864 0.020 1 237 22 36 ILE HG2 H 0.831 0.020 1 238 22 36 ILE HD1 H 0.472 0.020 1 239 22 36 ILE C C 173.467 0.400 1 240 22 36 ILE CA C 59.685 0.400 1 241 22 36 ILE CB C 42.383 0.400 1 242 22 36 ILE CG1 C 26.129 0.400 1 243 22 36 ILE CG2 C 18.064 0.400 1 244 22 36 ILE CD1 C 14.742 0.400 1 245 22 36 ILE N N 116.642 0.400 1 246 23 37 LYS H H 8.623 0.020 1 247 23 37 LYS HA H 5.289 0.020 1 248 23 37 LYS HB2 H 1.685 0.020 2 249 23 37 LYS HB3 H 1.574 0.020 2 250 23 37 LYS HG2 H 1.129 0.020 2 251 23 37 LYS HG3 H 1.129 0.020 2 252 23 37 LYS HD2 H 1.580 0.020 2 253 23 37 LYS HD3 H 1.580 0.020 2 254 23 37 LYS HE2 H 2.756 0.020 2 255 23 37 LYS HE3 H 2.756 0.020 2 256 23 37 LYS C C 175.553 0.400 1 257 23 37 LYS CA C 55.629 0.400 1 258 23 37 LYS CB C 33.744 0.400 1 259 23 37 LYS CG C 25.310 0.400 1 260 23 37 LYS CD C 29.391 0.400 1 261 23 37 LYS CE C 41.224 0.400 1 262 23 37 LYS N N 124.306 0.400 1 263 24 38 LEU H H 8.940 0.020 1 264 24 38 LEU HA H 4.974 0.020 1 265 24 38 LEU HB2 H 1.428 0.020 1 266 24 38 LEU HB3 H 1.194 0.020 1 267 24 38 LEU HG H 0.617 0.020 1 268 24 38 LEU HD1 H 0.812 0.020 2 269 24 38 LEU HD2 H 0.812 0.020 2 270 24 38 LEU C C 175.910 0.400 1 271 24 38 LEU CA C 52.835 0.400 1 272 24 38 LEU CB C 46.661 0.400 1 273 24 38 LEU CG C 26.611 0.400 1 274 24 38 LEU CD1 C 24.096 0.400 1 275 24 38 LEU CD2 C 24.096 0.400 1 276 24 38 LEU N N 124.177 0.400 1 277 25 39 LYS H H 8.621 0.020 1 278 25 39 LYS HA H 4.714 0.020 1 279 25 39 LYS HB2 H 1.570 0.020 1 280 25 39 LYS HB3 H 1.429 0.020 1 281 25 39 LYS HG2 H 0.927 0.020 1 282 25 39 LYS HG3 H 0.755 0.020 1 283 25 39 LYS HD2 H 1.557 0.020 2 284 25 39 LYS HD3 H 1.557 0.020 2 285 25 39 LYS HE2 H 2.763 0.020 2 286 25 39 LYS HE3 H 2.763 0.020 2 287 25 39 LYS C C 174.125 0.400 1 288 25 39 LYS CA C 55.122 0.400 1 289 25 39 LYS CB C 34.919 0.400 1 290 25 39 LYS CG C 25.100 0.400 1 291 25 39 LYS CD C 29.479 0.400 1 292 25 39 LYS CE C 41.666 0.400 1 293 25 39 LYS N N 120.635 0.400 1 294 26 40 VAL H H 9.113 0.020 1 295 26 40 VAL HA H 5.043 0.020 1 296 26 40 VAL HB H 2.216 0.020 1 297 26 40 VAL HG1 H 0.878 0.020 2 298 26 40 VAL HG2 H 0.331 0.020 2 299 26 40 VAL C C 176.195 0.400 1 300 26 40 VAL CA C 61.193 0.400 1 301 26 40 VAL CB C 32.270 0.400 1 302 26 40 VAL CG1 C 22.367 0.400 1 303 26 40 VAL CG2 C 23.077 0.400 1 304 26 40 VAL N N 124.130 0.400 1 305 27 41 ILE H H 9.063 0.020 1 306 27 41 ILE HA H 5.012 0.020 1 307 27 41 ILE HB H 1.737 0.020 1 308 27 41 ILE HG12 H 1.058 0.020 2 309 27 41 ILE HG13 H 1.058 0.020 2 310 27 41 ILE HG2 H 0.941 0.020 1 311 27 41 ILE HD1 H 0.840 0.020 1 312 27 41 ILE C C 175.976 0.400 1 313 27 41 ILE CA C 59.910 0.400 1 314 27 41 ILE CB C 39.851 0.400 1 315 27 41 ILE CG1 C 27.428 0.400 1 316 27 41 ILE CG2 C 16.977 0.400 1 317 27 41 ILE CD1 C 13.424 0.400 1 318 27 41 ILE N N 128.245 0.400 1 319 28 42 GLY H H 8.485 0.020 1 320 28 42 GLY HA2 H 3.698 0.020 2 321 28 42 GLY HA3 H 3.698 0.020 2 322 28 42 GLY C C 175.505 0.400 1 323 28 42 GLY CA C 43.958 0.400 1 324 28 42 GLY N N 113.332 0.400 1 325 29 43 GLN H H 8.768 0.020 1 326 29 43 GLN HA H 4.113 0.020 1 327 29 43 GLN HB2 H 2.058 0.020 1 328 29 43 GLN HB3 H 2.166 0.020 1 329 29 43 GLN HG2 H 2.386 0.020 2 330 29 43 GLN HG3 H 2.386 0.020 2 331 29 43 GLN HE21 H 7.655 0.020 1 332 29 43 GLN HE22 H 7.007 0.020 1 333 29 43 GLN C C 176.003 0.400 1 334 29 43 GLN CA C 57.808 0.400 1 335 29 43 GLN CB C 28.735 0.400 1 336 29 43 GLN CG C 34.578 0.400 1 337 29 43 GLN N N 120.493 0.400 1 338 29 43 GLN NE2 N 114.126 0.400 1 339 30 44 ASP H H 8.335 0.020 1 340 30 44 ASP HA H 4.537 0.020 1 341 30 44 ASP HB2 H 2.981 0.020 1 342 30 44 ASP HB3 H 2.610 0.020 1 343 30 44 ASP C C 176.461 0.400 1 344 30 44 ASP CA C 53.271 0.400 1 345 30 44 ASP CB C 39.867 0.400 1 346 30 44 ASP N N 118.342 0.400 1 347 31 45 SER H H 7.997 0.020 1 348 31 45 SER HA H 4.044 0.020 1 349 31 45 SER HB2 H 3.995 0.020 2 350 31 45 SER HB3 H 3.995 0.020 2 351 31 45 SER C C 173.554 0.400 1 352 31 45 SER CA C 60.529 0.400 1 353 31 45 SER CB C 62.268 0.400 1 354 31 45 SER N N 111.069 0.400 1 355 32 46 SER H H 8.081 0.020 1 356 32 46 SER HA H 4.380 0.020 1 357 32 46 SER HB2 H 3.873 0.020 1 358 32 46 SER HB3 H 3.785 0.020 1 359 32 46 SER C C 173.550 0.400 1 360 32 46 SER CA C 58.590 0.400 1 361 32 46 SER CB C 64.008 0.400 1 362 32 46 SER N N 117.489 0.400 1 363 33 47 GLU H H 8.616 0.020 1 364 33 47 GLU HA H 5.131 0.020 1 365 33 47 GLU HB2 H 1.923 0.020 1 366 33 47 GLU HB3 H 1.784 0.020 1 367 33 47 GLU HG2 H 2.263 0.020 2 368 33 47 GLU HG3 H 2.263 0.020 2 369 33 47 GLU C C 175.317 0.400 1 370 33 47 GLU CA C 55.212 0.400 1 371 33 47 GLU CB C 32.596 0.400 1 372 33 47 GLU CG C 36.053 0.400 1 373 33 47 GLU N N 121.738 0.400 1 374 34 48 ILE H H 8.670 0.020 1 375 34 48 ILE HA H 4.359 0.020 1 376 34 48 ILE HB H 1.851 0.020 1 377 34 48 ILE HG12 H 1.156 0.020 2 378 34 48 ILE HG13 H 1.156 0.020 2 379 34 48 ILE HG2 H 0.647 0.020 1 380 34 48 ILE HD1 H 0.761 0.020 1 381 34 48 ILE C C 174.612 0.400 1 382 34 48 ILE CA C 60.266 0.400 1 383 34 48 ILE CB C 40.906 0.400 1 384 34 48 ILE CG1 C 27.456 0.400 1 385 34 48 ILE CG2 C 18.606 0.400 1 386 34 48 ILE CD1 C 12.821 0.400 1 387 34 48 ILE N N 124.389 0.400 1 388 35 49 HIS H H 8.699 0.020 1 389 35 49 HIS HA H 5.597 0.020 1 390 35 49 HIS HB2 H 3.020 0.020 1 391 35 49 HIS HB3 H 2.850 0.020 1 392 35 49 HIS HD2 H 6.696 0.020 1 393 35 49 HIS HE1 H 8.020 0.020 1 394 35 49 HIS C C 174.902 0.400 1 395 35 49 HIS CA C 54.765 0.400 1 396 35 49 HIS CB C 32.411 0.400 1 397 35 49 HIS CD2 C 117.183 0.400 1 398 35 49 HIS CE1 C 137.710 0.400 1 399 35 49 HIS N N 125.683 0.400 1 400 36 50 PHE H H 9.103 0.020 1 401 36 50 PHE HA H 4.949 0.020 1 402 36 50 PHE HB2 H 2.946 0.020 1 403 36 50 PHE HB3 H 2.506 0.020 1 404 36 50 PHE HD1 H 7.226 0.020 1 405 36 50 PHE HD2 H 7.226 0.020 1 406 36 50 PHE HE1 H 7.226 0.020 1 407 36 50 PHE HE2 H 7.292 0.020 1 408 36 50 PHE C C 174.000 0.400 1 409 36 50 PHE CA C 57.003 0.400 1 410 36 50 PHE CB C 44.431 0.400 1 411 36 50 PHE CD1 C 132.080 0.400 1 412 36 50 PHE CD2 C 132.080 0.400 1 413 36 50 PHE CE1 C 131.840 0.400 1 414 36 50 PHE CE2 C 131.783 0.400 1 415 36 50 PHE N N 119.920 0.400 1 416 37 51 LYS H H 8.787 0.020 1 417 37 51 LYS HA H 4.294 0.020 1 418 37 51 LYS HB2 H 1.769 0.020 2 419 37 51 LYS HB3 H 1.769 0.020 2 420 37 51 LYS HG2 H 1.401 0.020 2 421 37 51 LYS HG3 H 1.401 0.020 2 422 37 51 LYS HD2 H 1.405 0.020 2 423 37 51 LYS HD3 H 1.405 0.020 2 424 37 51 LYS HE2 H 2.793 0.020 2 425 37 51 LYS HE3 H 2.793 0.020 2 426 37 51 LYS C C 176.145 0.400 1 427 37 51 LYS CA C 55.448 0.400 1 428 37 51 LYS CB C 33.467 0.400 1 429 37 51 LYS CG C 25.516 0.400 1 430 37 51 LYS CD C 29.527 0.400 1 431 37 51 LYS CE C 42.053 0.400 1 432 37 51 LYS N N 123.747 0.400 1 433 38 52 VAL H H 9.138 0.020 1 434 38 52 VAL HA H 4.957 0.020 1 435 38 52 VAL HB H 2.130 0.020 1 436 38 52 VAL HG1 H 0.876 0.020 2 437 38 52 VAL HG2 H 0.722 0.020 2 438 38 52 VAL C C 174.245 0.400 1 439 38 52 VAL CA C 58.935 0.400 1 440 38 52 VAL CB C 35.429 0.400 1 441 38 52 VAL CG1 C 21.765 0.400 1 442 38 52 VAL CG2 C 19.525 0.400 1 443 38 52 VAL N N 119.736 0.400 1 444 39 53 LYS H H 8.611 0.020 1 445 39 53 LYS HA H 3.837 0.020 1 446 39 53 LYS HB2 H 1.807 0.020 2 447 39 53 LYS HB3 H 1.807 0.020 2 448 39 53 LYS HG2 H 1.590 0.020 2 449 39 53 LYS HG3 H 1.590 0.020 2 450 39 53 LYS HD2 H 1.717 0.020 2 451 39 53 LYS HD3 H 1.717 0.020 2 452 39 53 LYS HE2 H 3.144 0.020 2 453 39 53 LYS HE3 H 3.144 0.020 2 454 39 53 LYS C C 179.383 0.400 1 455 39 53 LYS CA C 56.814 0.400 1 456 39 53 LYS CB C 30.576 0.400 1 457 39 53 LYS CG C 27.138 0.400 1 458 39 53 LYS CD C 28.288 0.400 1 459 39 53 LYS CE C 43.763 0.400 1 460 39 53 LYS N N 122.359 0.400 1 461 40 54 MET H H 8.562 0.020 1 462 40 54 MET HA H 4.103 0.020 1 463 40 54 MET HB2 H 1.975 0.020 1 464 40 54 MET HB3 H 2.074 0.020 1 465 40 54 MET HG2 H 2.454 0.020 2 466 40 54 MET HG3 H 2.454 0.020 2 467 40 54 MET HE H 1.897 0.020 1 468 40 54 MET C C 176.546 0.400 1 469 40 54 MET CA C 57.320 0.400 1 470 40 54 MET CB C 30.903 0.400 1 471 40 54 MET CG C 32.101 0.400 1 472 40 54 MET CE C 15.780 0.400 1 473 40 54 MET N N 119.929 0.400 1 474 41 55 THR H H 6.974 0.020 1 475 41 55 THR HA H 4.349 0.020 1 476 41 55 THR HB H 4.576 0.020 1 477 41 55 THR HG2 H 1.110 0.020 1 478 41 55 THR C C 174.506 0.400 1 479 41 55 THR CA C 60.147 0.400 1 480 41 55 THR CB C 68.836 0.400 1 481 41 55 THR CG2 C 21.603 0.400 1 482 41 55 THR N N 100.263 0.400 1 483 42 56 THR H H 7.192 0.020 1 484 42 56 THR HA H 4.187 0.020 1 485 42 56 THR HB H 3.953 0.020 1 486 42 56 THR HG2 H 1.364 0.020 1 487 42 56 THR C C 174.052 0.400 1 488 42 56 THR CA C 63.153 0.400 1 489 42 56 THR CB C 69.645 0.400 1 490 42 56 THR CG2 C 22.327 0.400 1 491 42 56 THR N N 120.616 0.400 1 492 43 57 HIS H H 8.807 0.020 1 493 43 57 HIS HA H 4.411 0.020 1 494 43 57 HIS HB2 H 3.176 0.020 1 495 43 57 HIS HB3 H 3.064 0.020 1 496 43 57 HIS HD2 H 6.912 0.020 1 497 43 57 HIS HE1 H 8.048 0.020 1 498 43 57 HIS C C 178.431 0.400 1 499 43 57 HIS CA C 57.366 0.400 1 500 43 57 HIS CB C 30.155 0.400 1 501 43 57 HIS CD2 C 118.138 0.400 1 502 43 57 HIS CE1 C 137.619 0.400 1 503 43 57 HIS N N 126.236 0.400 1 504 44 58 LEU H H 9.349 0.020 1 505 44 58 LEU HA H 3.983 0.020 1 506 44 58 LEU HB2 H 1.708 0.020 2 507 44 58 LEU HB3 H 1.708 0.020 2 508 44 58 LEU HG H 1.651 0.020 1 509 44 58 LEU HD1 H 0.691 0.020 2 510 44 58 LEU HD2 H 0.691 0.020 2 511 44 58 LEU C C 177.051 0.400 1 512 44 58 LEU CA C 58.790 0.400 1 513 44 58 LEU CB C 41.240 0.400 1 514 44 58 LEU CG C 26.151 0.400 1 515 44 58 LEU CD1 C 23.965 0.400 1 516 44 58 LEU CD2 C 23.965 0.400 1 517 44 58 LEU N N 124.757 0.400 1 518 45 59 LYS H H 8.543 0.020 1 519 45 59 LYS HA H 3.584 0.020 1 520 45 59 LYS HB2 H 1.973 0.020 1 521 45 59 LYS HB3 H 1.506 0.020 1 522 45 59 LYS HG2 H 1.161 0.020 1 523 45 59 LYS HG3 H 1.278 0.020 1 524 45 59 LYS HD2 H 1.529 0.020 2 525 45 59 LYS HD3 H 1.529 0.020 2 526 45 59 LYS HE2 H 2.884 0.020 2 527 45 59 LYS HE3 H 2.884 0.020 2 528 45 59 LYS C C 176.867 0.400 1 529 45 59 LYS CA C 60.662 0.400 1 530 45 59 LYS CB C 33.389 0.400 1 531 45 59 LYS CG C 24.730 0.400 1 532 45 59 LYS CD C 29.804 0.400 1 533 45 59 LYS CE C 42.162 0.400 1 534 45 59 LYS N N 121.424 0.400 1 535 46 60 LYS H H 7.517 0.020 1 536 46 60 LYS HA H 4.087 0.020 1 537 46 60 LYS HB2 H 1.819 0.020 2 538 46 60 LYS HB3 H 1.819 0.020 2 539 46 60 LYS HG2 H 1.403 0.020 2 540 46 60 LYS HG3 H 1.403 0.020 2 541 46 60 LYS HD2 H 1.681 0.020 2 542 46 60 LYS HD3 H 1.681 0.020 2 543 46 60 LYS HE2 H 2.970 0.020 2 544 46 60 LYS HE3 H 2.970 0.020 2 545 46 60 LYS C C 178.977 0.400 1 546 46 60 LYS CA C 58.615 0.400 1 547 46 60 LYS CB C 31.643 0.400 1 548 46 60 LYS CG C 24.498 0.400 1 549 46 60 LYS CD C 29.118 0.400 1 550 46 60 LYS CE C 42.048 0.400 1 551 46 60 LYS N N 114.033 0.400 1 552 47 61 LEU H H 6.739 0.020 1 553 47 61 LEU HA H 3.660 0.020 1 554 47 61 LEU HB2 H 1.460 0.020 1 555 47 61 LEU HB3 H 1.317 0.020 1 556 47 61 LEU HG H 0.296 0.020 1 557 47 61 LEU HD1 H 0.630 0.020 2 558 47 61 LEU HD2 H 0.213 0.020 2 559 47 61 LEU C C 177.575 0.400 1 560 47 61 LEU CA C 58.514 0.400 1 561 47 61 LEU CB C 41.890 0.400 1 562 47 61 LEU CG C 26.721 0.400 1 563 47 61 LEU CD1 C 27.028 0.400 1 564 47 61 LEU CD2 C 24.070 0.400 1 565 47 61 LEU N N 121.871 0.400 1 566 48 62 LYS H H 7.556 0.020 1 567 48 62 LYS HA H 3.081 0.020 1 568 48 62 LYS HB2 H 1.686 0.020 2 569 48 62 LYS HB3 H 1.686 0.020 2 570 48 62 LYS HG2 H 1.342 0.020 2 571 48 62 LYS HG3 H 1.342 0.020 2 572 48 62 LYS HD2 H 1.397 0.020 2 573 48 62 LYS HD3 H 1.397 0.020 2 574 48 62 LYS HE2 H 2.420 0.020 2 575 48 62 LYS HE3 H 2.420 0.020 2 576 48 62 LYS C C 178.700 0.400 1 577 48 62 LYS CA C 59.712 0.400 1 578 48 62 LYS CB C 32.411 0.400 1 579 48 62 LYS CG C 23.052 0.400 1 580 48 62 LYS CD C 30.402 0.400 1 581 48 62 LYS CE C 42.369 0.400 1 582 48 62 LYS N N 118.246 0.400 1 583 49 63 GLU H H 8.500 0.020 1 584 49 63 GLU HA H 3.973 0.020 1 585 49 63 GLU HB2 H 1.951 0.020 2 586 49 63 GLU HB3 H 1.951 0.020 2 587 49 63 GLU HG2 H 2.445 0.020 1 588 49 63 GLU HG3 H 2.222 0.020 1 589 49 63 GLU C C 179.453 0.400 1 590 49 63 GLU CA C 59.627 0.400 1 591 49 63 GLU CB C 30.120 0.400 1 592 49 63 GLU CG C 36.782 0.400 1 593 49 63 GLU N N 118.092 0.400 1 594 50 64 SER H H 7.966 0.020 1 595 50 64 SER HA H 4.260 0.020 1 596 50 64 SER HB2 H 4.009 0.020 2 597 50 64 SER HB3 H 4.009 0.020 2 598 50 64 SER C C 177.171 0.400 1 599 50 64 SER CA C 61.947 0.400 1 600 50 64 SER CB C 63.258 0.400 1 601 50 64 SER N N 115.646 0.400 1 602 51 65 TYR H H 8.833 0.020 1 603 51 65 TYR HA H 4.026 0.020 1 604 51 65 TYR HB2 H 3.367 0.020 1 605 51 65 TYR HB3 H 2.976 0.020 1 606 51 65 TYR HD1 H 7.072 0.020 1 607 51 65 TYR HD2 H 7.072 0.020 1 608 51 65 TYR HE1 H 6.660 0.020 1 609 51 65 TYR HE2 H 6.771 0.020 1 610 51 65 TYR C C 177.374 0.400 1 611 51 65 TYR CA C 63.608 0.400 1 612 51 65 TYR CB C 38.618 0.400 1 613 51 65 TYR CD1 C 133.206 0.400 1 614 51 65 TYR CD2 C 132.344 0.400 1 615 51 65 TYR CE1 C 118.274 0.400 1 616 51 65 TYR CE2 C 118.245 0.400 1 617 51 65 TYR N N 122.610 0.400 1 618 52 66 CYS H H 8.676 0.020 1 619 52 66 CYS HA H 3.915 0.020 1 620 52 66 CYS HB2 H 3.425 0.020 1 621 52 66 CYS HB3 H 3.047 0.020 1 622 52 66 CYS C C 177.182 0.400 1 623 52 66 CYS CA C 65.108 0.400 1 624 52 66 CYS CB C 26.151 0.400 1 625 52 66 CYS N N 117.395 0.400 1 626 53 67 GLN H H 8.322 0.020 1 627 53 67 GLN HA H 4.109 0.020 1 628 53 67 GLN HB2 H 2.218 0.020 2 629 53 67 GLN HB3 H 2.218 0.020 2 630 53 67 GLN HG2 H 2.531 0.020 1 631 53 67 GLN HG3 H 2.388 0.020 1 632 53 67 GLN HE21 H 7.472 0.020 1 633 53 67 GLN HE22 H 6.878 0.020 1 634 53 67 GLN C C 179.105 0.400 1 635 53 67 GLN CA C 58.973 0.400 1 636 53 67 GLN CB C 28.211 0.400 1 637 53 67 GLN CG C 33.954 0.400 1 638 53 67 GLN N N 119.196 0.400 1 639 53 67 GLN NE2 N 111.601 0.400 1 640 54 68 ARG H H 8.011 0.020 1 641 54 68 ARG HA H 4.018 0.020 1 642 54 68 ARG HB2 H 1.959 0.020 2 643 54 68 ARG HB3 H 1.959 0.020 2 644 54 68 ARG HG2 H 1.715 0.020 2 645 54 68 ARG HG3 H 1.715 0.020 2 646 54 68 ARG HD2 H 3.120 0.020 2 647 54 68 ARG HD3 H 3.120 0.020 2 648 54 68 ARG C C 178.300 0.400 1 649 54 68 ARG CA C 58.552 0.400 1 650 54 68 ARG CB C 29.669 0.400 1 651 54 68 ARG CG C 27.152 0.400 1 652 54 68 ARG CD C 42.350 0.400 1 653 54 68 ARG N N 120.139 0.400 1 654 55 69 GLN H H 7.806 0.020 1 655 55 69 GLN HA H 4.251 0.020 1 656 55 69 GLN HB2 H 1.621 0.020 2 657 55 69 GLN HB3 H 1.621 0.020 2 658 55 69 GLN HG2 H 2.111 0.020 2 659 55 69 GLN HG3 H 2.111 0.020 2 660 55 69 GLN HE21 H 7.551 0.020 1 661 55 69 GLN HE22 H 6.851 0.020 1 662 55 69 GLN C C 176.410 0.400 1 663 55 69 GLN CA C 55.119 0.400 1 664 55 69 GLN CB C 29.424 0.400 1 665 55 69 GLN CG C 32.859 0.400 1 666 55 69 GLN N N 114.160 0.400 1 667 55 69 GLN NE2 N 112.699 0.400 1 668 56 70 GLY H H 7.932 0.020 1 669 56 70 GLY HA2 H 3.910 0.020 2 670 56 70 GLY HA3 H 3.910 0.020 2 671 56 70 GLY C C 174.908 0.400 1 672 56 70 GLY CA C 46.658 0.400 1 673 56 70 GLY N N 109.749 0.400 1 674 57 71 VAL H H 7.651 0.020 1 675 57 71 VAL HA H 4.941 0.020 1 676 57 71 VAL HB H 2.190 0.020 1 677 57 71 VAL HG1 H 0.849 0.020 2 678 57 71 VAL HG2 H 0.758 0.020 2 679 57 71 VAL CA C 57.534 0.400 1 680 57 71 VAL CB C 32.697 0.400 1 681 57 71 VAL CG1 C 21.251 0.400 1 682 57 71 VAL CG2 C 18.721 0.400 1 683 57 71 VAL N N 111.990 0.400 1 684 58 72 PRO HA H 4.528 0.020 1 685 58 72 PRO HB2 H 2.391 0.020 2 686 58 72 PRO HB3 H 2.391 0.020 2 687 58 72 PRO HG2 H 2.087 0.020 2 688 58 72 PRO HG3 H 2.087 0.020 2 689 58 72 PRO HD2 H 3.608 0.020 2 690 58 72 PRO HD3 H 3.608 0.020 2 691 58 72 PRO C C 179.169 0.400 1 692 58 72 PRO CA C 62.211 0.400 1 693 58 72 PRO CB C 32.543 0.400 1 694 58 72 PRO CG C 27.906 0.400 1 695 58 72 PRO CD C 50.819 0.400 1 696 59 73 MET H H 9.002 0.020 1 697 59 73 MET HA H 4.703 0.020 1 698 59 73 MET HB2 H 2.102 0.020 2 699 59 73 MET HB3 H 2.102 0.020 2 700 59 73 MET HG2 H 2.705 0.020 2 701 59 73 MET HG3 H 2.705 0.020 2 702 59 73 MET HE H 2.083 0.020 1 703 59 73 MET C C 177.459 0.400 1 704 59 73 MET CA C 58.247 0.400 1 705 59 73 MET CB C 32.795 0.400 1 706 59 73 MET CG C 32.553 0.400 1 707 59 73 MET CE C 17.595 0.400 1 708 59 73 MET N N 124.522 0.400 1 709 60 74 ASN H H 8.424 0.020 1 710 60 74 ASN HA H 4.673 0.020 1 711 60 74 ASN HB2 H 3.042 0.020 1 712 60 74 ASN HB3 H 2.859 0.020 1 713 60 74 ASN HD21 H 7.588 0.020 1 714 60 74 ASN HD22 H 6.831 0.020 1 715 60 74 ASN C C 175.674 0.400 1 716 60 74 ASN CA C 53.935 0.400 1 717 60 74 ASN CB C 37.217 0.400 1 718 60 74 ASN N N 113.185 0.400 1 719 60 74 ASN ND2 N 111.598 0.400 1 720 61 75 SER H H 7.931 0.020 1 721 61 75 SER HA H 4.500 0.020 1 722 61 75 SER HB2 H 4.127 0.020 1 723 61 75 SER HB3 H 3.816 0.020 1 724 61 75 SER C C 173.455 0.400 1 725 61 75 SER CA C 59.609 0.400 1 726 61 75 SER CB C 64.812 0.400 1 727 61 75 SER N N 113.092 0.400 1 728 62 76 LEU H H 7.265 0.020 1 729 62 76 LEU HA H 5.109 0.020 1 730 62 76 LEU HB2 H 1.521 0.020 1 731 62 76 LEU HB3 H 0.768 0.020 1 732 62 76 LEU HG H 0.900 0.020 1 733 62 76 LEU HD1 H 0.688 0.020 2 734 62 76 LEU HD2 H 0.688 0.020 2 735 62 76 LEU C C 175.588 0.400 1 736 62 76 LEU CA C 53.575 0.400 1 737 62 76 LEU CB C 46.262 0.400 1 738 62 76 LEU CG C 27.023 0.400 1 739 62 76 LEU CD1 C 22.830 0.400 1 740 62 76 LEU CD2 C 22.830 0.400 1 741 62 76 LEU N N 120.961 0.400 1 742 63 77 ARG H H 8.993 0.020 1 743 63 77 ARG HA H 4.668 0.020 1 744 63 77 ARG HB2 H 1.603 0.020 2 745 63 77 ARG HB3 H 1.603 0.020 2 746 63 77 ARG HG2 H 1.458 0.020 2 747 63 77 ARG HG3 H 1.458 0.020 2 748 63 77 ARG HD2 H 2.971 0.020 2 749 63 77 ARG HD3 H 2.971 0.020 2 750 63 77 ARG HE H 7.181 0.020 1 751 63 77 ARG C C 172.784 0.400 1 752 63 77 ARG CA C 54.488 0.400 1 753 63 77 ARG CB C 33.111 0.400 1 754 63 77 ARG CG C 27.035 0.400 1 755 63 77 ARG CD C 43.738 0.400 1 756 63 77 ARG N N 120.142 0.400 1 757 63 77 ARG NE N 83.703 0.400 1 758 64 78 PHE H H 8.923 0.020 1 759 64 78 PHE HA H 4.959 0.020 1 760 64 78 PHE HB2 H 2.909 0.020 1 761 64 78 PHE HB3 H 2.436 0.020 1 762 64 78 PHE HD1 H 7.289 0.020 1 763 64 78 PHE HD2 H 7.289 0.020 1 764 64 78 PHE HE1 H 7.312 0.020 1 765 64 78 PHE HE2 H 7.332 0.020 1 766 64 78 PHE C C 174.150 0.400 1 767 64 78 PHE CA C 56.347 0.400 1 768 64 78 PHE CB C 40.762 0.400 1 769 64 78 PHE CD1 C 130.997 0.400 1 770 64 78 PHE CD2 C 130.997 0.400 1 771 64 78 PHE CE1 C 130.666 0.400 1 772 64 78 PHE CE2 C 130.666 0.400 1 773 64 78 PHE N N 122.537 0.400 1 774 65 79 LEU H H 9.738 0.020 1 775 65 79 LEU HA H 5.290 0.020 1 776 65 79 LEU HB2 H 1.852 0.020 1 777 65 79 LEU HB3 H 1.280 0.020 1 778 65 79 LEU HG H 1.456 0.020 1 779 65 79 LEU HD1 H 0.701 0.020 2 780 65 79 LEU HD2 H 0.604 0.020 2 781 65 79 LEU C C 175.903 0.400 1 782 65 79 LEU CA C 53.729 0.400 1 783 65 79 LEU CB C 46.385 0.400 1 784 65 79 LEU CG C 28.170 0.400 1 785 65 79 LEU CD1 C 25.444 0.400 1 786 65 79 LEU CD2 C 23.965 0.400 1 787 65 79 LEU N N 124.212 0.400 1 788 66 80 PHE H H 8.968 0.020 1 789 66 80 PHE HA H 5.202 0.020 1 790 66 80 PHE HB2 H 2.936 0.020 1 791 66 80 PHE HB3 H 2.716 0.020 1 792 66 80 PHE HD1 H 7.379 0.020 1 793 66 80 PHE HD2 H 7.379 0.020 1 794 66 80 PHE HE1 H 7.333 0.020 1 795 66 80 PHE HE2 H 7.333 0.020 1 796 66 80 PHE C C 175.017 0.400 1 797 66 80 PHE CA C 56.291 0.400 1 798 66 80 PHE CB C 41.700 0.400 1 799 66 80 PHE CD1 C 132.014 0.400 1 800 66 80 PHE CD2 C 132.014 0.400 1 801 66 80 PHE CE1 C 131.954 0.400 1 802 66 80 PHE CE2 C 131.954 0.400 1 803 66 80 PHE N N 119.384 0.400 1 804 67 81 GLU H H 9.381 0.020 1 805 67 81 GLU HA H 3.540 0.020 1 806 67 81 GLU HB2 H 1.798 0.020 1 807 67 81 GLU HB3 H 1.301 0.020 1 808 67 81 GLU HG2 H 1.143 0.020 1 809 67 81 GLU HG3 H 1.324 0.020 1 810 67 81 GLU C C 176.778 0.400 1 811 67 81 GLU CA C 56.769 0.400 1 812 67 81 GLU CB C 26.897 0.400 1 813 67 81 GLU CG C 35.410 0.400 1 814 67 81 GLU N N 129.196 0.400 1 815 68 82 GLY H H 8.858 0.020 1 816 68 82 GLY HA2 H 4.092 0.020 1 817 68 82 GLY HA3 H 3.446 0.020 1 818 68 82 GLY C C 173.651 0.400 1 819 68 82 GLY CA C 45.476 0.400 1 820 68 82 GLY N N 103.263 0.400 1 821 69 83 GLN H H 7.996 0.020 1 822 69 83 GLN HA H 4.589 0.020 1 823 69 83 GLN HB2 H 2.130 0.020 1 824 69 83 GLN HB3 H 2.174 0.020 1 825 69 83 GLN HG2 H 2.334 0.020 2 826 69 83 GLN HG3 H 2.334 0.020 2 827 69 83 GLN HE21 H 7.546 0.020 1 828 69 83 GLN HE22 H 6.995 0.020 1 829 69 83 GLN C C 175.204 0.400 1 830 69 83 GLN CA C 53.776 0.400 1 831 69 83 GLN CB C 30.660 0.400 1 832 69 83 GLN CG C 33.573 0.400 1 833 69 83 GLN N N 120.732 0.400 1 834 69 83 GLN NE2 N 112.270 0.400 1 835 70 84 ARG H H 8.823 0.020 1 836 70 84 ARG HA H 4.395 0.020 1 837 70 84 ARG HB2 H 1.766 0.020 2 838 70 84 ARG HB3 H 1.766 0.020 2 839 70 84 ARG HG2 H 1.437 0.020 2 840 70 84 ARG HG3 H 1.437 0.020 2 841 70 84 ARG HD2 H 3.183 0.020 2 842 70 84 ARG HD3 H 3.183 0.020 2 843 70 84 ARG C C 177.004 0.400 1 844 70 84 ARG CA C 57.305 0.400 1 845 70 84 ARG CB C 30.511 0.400 1 846 70 84 ARG CG C 28.333 0.400 1 847 70 84 ARG CD C 43.410 0.400 1 848 70 84 ARG N N 125.102 0.400 1 849 71 85 ILE H H 9.020 0.020 1 850 71 85 ILE HA H 4.477 0.020 1 851 71 85 ILE HB H 1.574 0.020 1 852 71 85 ILE HG12 H 1.879 0.020 2 853 71 85 ILE HG13 H 1.879 0.020 2 854 71 85 ILE HG2 H 0.819 0.020 1 855 71 85 ILE HD1 H 0.714 0.020 1 856 71 85 ILE C C 176.145 0.400 1 857 71 85 ILE CA C 61.337 0.400 1 858 71 85 ILE CB C 39.067 0.400 1 859 71 85 ILE CG1 C 27.620 0.400 1 860 71 85 ILE CG2 C 18.878 0.400 1 861 71 85 ILE CD1 C 15.479 0.400 1 862 71 85 ILE N N 126.949 0.400 1 863 72 86 ALA H H 10.910 0.020 1 864 72 86 ALA HA H 4.334 0.020 1 865 72 86 ALA HB H 0.839 0.020 1 866 72 86 ALA C C 177.973 0.400 1 867 72 86 ALA CA C 50.785 0.400 1 868 72 86 ALA CB C 18.407 0.400 1 869 72 86 ALA N N 139.307 0.400 1 870 73 87 ASP H H 8.770 0.020 1 871 73 87 ASP HA H 3.823 0.020 1 872 73 87 ASP HB2 H 2.540 0.020 2 873 73 87 ASP HB3 H 2.540 0.020 2 874 73 87 ASP C C 176.104 0.400 1 875 73 87 ASP CA C 57.113 0.400 1 876 73 87 ASP CB C 40.032 0.400 1 877 73 87 ASP N N 120.493 0.400 1 878 74 88 ASN H H 7.738 0.020 1 879 74 88 ASN HA H 4.245 0.020 1 880 74 88 ASN HB2 H 2.651 0.020 1 881 74 88 ASN HB3 H 2.494 0.020 1 882 74 88 ASN HD21 H 7.590 0.020 1 883 74 88 ASN HD22 H 6.685 0.020 1 884 74 88 ASN C C 176.050 0.400 1 885 74 88 ASN CA C 52.073 0.400 1 886 74 88 ASN CB C 37.343 0.400 1 887 74 88 ASN N N 109.526 0.400 1 888 74 88 ASN ND2 N 112.028 0.400 1 889 75 89 HIS H H 7.149 0.020 1 890 75 89 HIS HA H 4.908 0.020 1 891 75 89 HIS HB2 H 3.322 0.020 1 892 75 89 HIS HB3 H 2.803 0.020 1 893 75 89 HIS HD2 H 7.137 0.020 1 894 75 89 HIS HE1 H 7.804 0.020 1 895 75 89 HIS C C 175.680 0.400 1 896 75 89 HIS CA C 56.606 0.400 1 897 75 89 HIS CB C 33.549 0.400 1 898 75 89 HIS CD2 C 116.330 0.400 1 899 75 89 HIS CE1 C 138.721 0.400 1 900 75 89 HIS N N 119.821 0.400 1 901 76 90 THR H H 7.303 0.020 1 902 76 90 THR HA H 5.197 0.020 1 903 76 90 THR HB H 4.471 0.020 1 904 76 90 THR HG2 H 1.008 0.020 1 905 76 90 THR CA C 57.594 0.400 1 906 76 90 THR CB C 70.033 0.400 1 907 76 90 THR CG2 C 21.490 0.400 1 908 76 90 THR N N 108.304 0.400 1 909 77 91 PRO HA H 4.241 0.020 1 910 77 91 PRO HB2 H 2.100 0.020 2 911 77 91 PRO HB3 H 2.100 0.020 2 912 77 91 PRO HG2 H 2.166 0.020 2 913 77 91 PRO HG3 H 2.166 0.020 2 914 77 91 PRO HD2 H 3.846 0.020 2 915 77 91 PRO HD3 H 3.846 0.020 2 916 77 91 PRO C C 178.445 0.400 1 917 77 91 PRO CA C 65.724 0.400 1 918 77 91 PRO CB C 32.479 0.400 1 919 77 91 PRO CG C 28.213 0.400 1 920 77 91 PRO CD C 50.873 0.400 1 921 78 92 LYS H H 8.073 0.020 1 922 78 92 LYS HA H 3.956 0.020 1 923 78 92 LYS HB2 H 1.724 0.020 1 924 78 92 LYS HB3 H 1.603 0.020 1 925 78 92 LYS HG2 H 1.332 0.020 2 926 78 92 LYS HG3 H 1.332 0.020 2 927 78 92 LYS HD2 H 1.571 0.020 2 928 78 92 LYS HD3 H 1.571 0.020 2 929 78 92 LYS HE2 H 2.882 0.020 2 930 78 92 LYS HE3 H 2.882 0.020 2 931 78 92 LYS C C 179.328 0.400 1 932 78 92 LYS CA C 59.012 0.400 1 933 78 92 LYS CB C 32.845 0.400 1 934 78 92 LYS CG C 24.293 0.400 1 935 78 92 LYS CD C 29.290 0.400 1 936 78 92 LYS CE C 42.055 0.400 1 937 78 92 LYS N N 115.329 0.400 1 938 79 93 GLU H H 7.978 0.020 1 939 79 93 GLU HA H 3.957 0.020 1 940 79 93 GLU HB2 H 2.204 0.020 1 941 79 93 GLU HB3 H 2.025 0.020 1 942 79 93 GLU HG2 H 2.263 0.020 2 943 79 93 GLU HG3 H 2.263 0.020 2 944 79 93 GLU C C 178.566 0.400 1 945 79 93 GLU CA C 58.790 0.400 1 946 79 93 GLU CB C 30.290 0.400 1 947 79 93 GLU CG C 36.108 0.400 1 948 79 93 GLU N N 120.840 0.400 1 949 80 94 LEU H H 7.486 0.020 1 950 80 94 LEU HA H 4.222 0.020 1 951 80 94 LEU HB2 H 1.478 0.020 2 952 80 94 LEU HB3 H 1.478 0.020 2 953 80 94 LEU HG H 1.398 0.020 1 954 80 94 LEU HD1 H 0.564 0.020 2 955 80 94 LEU HD2 H 0.284 0.020 2 956 80 94 LEU C C 176.602 0.400 1 957 80 94 LEU CA C 54.613 0.400 1 958 80 94 LEU CB C 42.453 0.400 1 959 80 94 LEU CG C 27.096 0.400 1 960 80 94 LEU CD1 C 25.841 0.400 1 961 80 94 LEU CD2 C 20.817 0.400 1 962 80 94 LEU N N 115.072 0.400 1 963 81 95 GLY H H 7.644 0.020 1 964 81 95 GLY HA2 H 3.892 0.020 2 965 81 95 GLY HA3 H 3.892 0.020 2 966 81 95 GLY C C 175.390 0.400 1 967 81 95 GLY CA C 46.622 0.400 1 968 81 95 GLY N N 108.019 0.400 1 969 82 96 MET H H 7.628 0.020 1 970 82 96 MET HA H 4.185 0.020 1 971 82 96 MET HB2 H 1.704 0.020 2 972 82 96 MET HB3 H 1.704 0.020 2 973 82 96 MET HG2 H 1.925 0.020 2 974 82 96 MET HG3 H 1.925 0.020 2 975 82 96 MET HE H 1.897 0.020 1 976 82 96 MET C C 174.482 0.400 1 977 82 96 MET CA C 57.019 0.400 1 978 82 96 MET CB C 34.089 0.400 1 979 82 96 MET CG C 33.436 0.400 1 980 82 96 MET CE C 15.780 0.400 1 981 82 96 MET N N 117.606 0.400 1 982 83 97 GLU H H 9.314 0.020 1 983 83 97 GLU HA H 4.457 0.020 1 984 83 97 GLU HB2 H 2.057 0.020 1 985 83 97 GLU HB3 H 1.776 0.020 1 986 83 97 GLU HG2 H 2.203 0.020 2 987 83 97 GLU HG3 H 2.203 0.020 2 988 83 97 GLU C C 174.297 0.400 1 989 83 97 GLU CA C 53.875 0.400 1 990 83 97 GLU CB C 33.937 0.400 1 991 83 97 GLU CG C 36.073 0.400 1 992 83 97 GLU N N 120.980 0.400 1 993 84 98 GLU H H 8.341 0.020 1 994 84 98 GLU HA H 4.199 0.020 1 995 84 98 GLU HB2 H 2.085 0.020 1 996 84 98 GLU HB3 H 1.917 0.020 1 997 84 98 GLU HG2 H 2.239 0.020 2 998 84 98 GLU HG3 H 2.239 0.020 2 999 84 98 GLU C C 177.527 0.400 1 1000 84 98 GLU CA C 58.549 0.400 1 1001 84 98 GLU CB C 29.993 0.400 1 1002 84 98 GLU CG C 36.288 0.400 1 1003 84 98 GLU N N 119.063 0.400 1 1004 85 99 GLU H H 9.357 0.020 1 1005 85 99 GLU HA H 3.645 0.020 1 1006 85 99 GLU HB2 H 2.350 0.020 2 1007 85 99 GLU HB3 H 2.350 0.020 2 1008 85 99 GLU HG2 H 2.389 0.020 2 1009 85 99 GLU HG3 H 2.389 0.020 2 1010 85 99 GLU C C 175.047 0.400 1 1011 85 99 GLU CA C 58.846 0.400 1 1012 85 99 GLU CB C 26.691 0.400 1 1013 85 99 GLU CG C 37.181 0.400 1 1014 85 99 GLU N N 118.840 0.400 1 1015 86 100 ASP H H 8.155 0.020 1 1016 86 100 ASP HA H 4.880 0.020 1 1017 86 100 ASP HB2 H 2.955 0.020 1 1018 86 100 ASP HB3 H 2.739 0.020 1 1019 86 100 ASP C C 174.417 0.400 1 1020 86 100 ASP CA C 55.822 0.400 1 1021 86 100 ASP CB C 41.926 0.400 1 1022 86 100 ASP N N 120.217 0.400 1 1023 87 101 VAL H H 8.191 0.020 1 1024 87 101 VAL HA H 4.924 0.020 1 1025 87 101 VAL HB H 1.998 0.020 1 1026 87 101 VAL HG1 H 1.046 0.020 2 1027 87 101 VAL HG2 H 1.046 0.020 2 1028 87 101 VAL C C 176.064 0.400 1 1029 87 101 VAL CA C 61.311 0.400 1 1030 87 101 VAL CB C 35.067 0.400 1 1031 87 101 VAL CG1 C 22.131 0.400 1 1032 87 101 VAL CG2 C 22.131 0.400 1 1033 87 101 VAL N N 116.641 0.400 1 1034 88 102 ILE H H 9.165 0.020 1 1035 88 102 ILE HA H 4.845 0.020 1 1036 88 102 ILE HB H 1.737 0.020 1 1037 88 102 ILE HG12 H 0.869 0.020 2 1038 88 102 ILE HG13 H 0.869 0.020 2 1039 88 102 ILE HG2 H 0.917 0.020 1 1040 88 102 ILE HD1 H 0.648 0.020 1 1041 88 102 ILE C C 174.967 0.400 1 1042 88 102 ILE CA C 59.381 0.400 1 1043 88 102 ILE CB C 40.984 0.400 1 1044 88 102 ILE CG1 C 27.793 0.400 1 1045 88 102 ILE CG2 C 17.814 0.400 1 1046 88 102 ILE CD1 C 14.898 0.400 1 1047 88 102 ILE N N 127.353 0.400 1 1048 89 103 GLU H H 8.858 0.020 1 1049 89 103 GLU HA H 4.820 0.020 1 1050 89 103 GLU HB2 H 1.965 0.020 2 1051 89 103 GLU HB3 H 1.965 0.020 2 1052 89 103 GLU HG2 H 2.294 0.020 1 1053 89 103 GLU HG3 H 2.099 0.020 1 1054 89 103 GLU C C 175.262 0.400 1 1055 89 103 GLU CA C 55.158 0.400 1 1056 89 103 GLU CB C 33.359 0.400 1 1057 89 103 GLU CG C 36.636 0.400 1 1058 89 103 GLU N N 125.851 0.400 1 1059 90 104 VAL H H 7.770 0.020 1 1060 90 104 VAL HA H 4.817 0.020 1 1061 90 104 VAL HB H 1.260 0.020 1 1062 90 104 VAL HG1 H 0.188 0.020 2 1063 90 104 VAL HG2 H 0.006 0.020 2 1064 90 104 VAL C C 174.870 0.400 1 1065 90 104 VAL CA C 59.412 0.400 1 1066 90 104 VAL CB C 34.031 0.400 1 1067 90 104 VAL CG1 C 21.875 0.400 1 1068 90 104 VAL CG2 C 22.257 0.400 1 1069 90 104 VAL N N 119.735 0.400 1 1070 91 105 TYR H H 8.540 0.020 1 1071 91 105 TYR HA H 4.621 0.020 1 1072 91 105 TYR HB2 H 3.019 0.020 1 1073 91 105 TYR HB3 H 2.327 0.020 1 1074 91 105 TYR HD1 H 6.900 0.020 1 1075 91 105 TYR HD2 H 6.900 0.020 1 1076 91 105 TYR HE1 H 6.679 0.020 1 1077 91 105 TYR HE2 H 6.679 0.020 1 1078 91 105 TYR C C 174.588 0.400 1 1079 91 105 TYR CA C 56.018 0.400 1 1080 91 105 TYR CB C 42.641 0.400 1 1081 91 105 TYR CD1 C 132.894 0.400 1 1082 91 105 TYR CD2 C 132.894 0.400 1 1083 91 105 TYR CE1 C 118.494 0.400 1 1084 91 105 TYR CE2 C 118.494 0.400 1 1085 91 105 TYR N N 124.243 0.400 1 1086 92 106 GLN H H 8.726 0.020 1 1087 92 106 GLN HA H 4.529 0.020 1 1088 92 106 GLN HB2 H 1.986 0.020 1 1089 92 106 GLN HB3 H 2.126 0.020 1 1090 92 106 GLN HG2 H 2.428 0.020 2 1091 92 106 GLN HG3 H 2.428 0.020 2 1092 92 106 GLN HE21 H 7.555 0.020 1 1093 92 106 GLN HE22 H 6.856 0.020 1 1094 92 106 GLN C C 176.679 0.400 1 1095 92 106 GLN CA C 56.135 0.400 1 1096 92 106 GLN CB C 29.342 0.400 1 1097 92 106 GLN CG C 34.102 0.400 1 1098 92 106 GLN N N 120.784 0.400 1 1099 92 106 GLN NE2 N 113.162 0.400 1 1100 93 107 GLU H H 8.419 0.020 1 1101 93 107 GLU HA H 4.364 0.020 1 1102 93 107 GLU HB2 H 1.883 0.020 1 1103 93 107 GLU HB3 H 1.656 0.020 1 1104 93 107 GLU HG2 H 2.045 0.020 2 1105 93 107 GLU HG3 H 2.045 0.020 2 1106 93 107 GLU C C 176.244 0.400 1 1107 93 107 GLU CA C 56.111 0.400 1 1108 93 107 GLU CB C 30.517 0.400 1 1109 93 107 GLU CG C 35.388 0.400 1 1110 93 107 GLU N N 125.131 0.400 1 1111 94 108 GLN H H 8.780 0.020 1 1112 94 108 GLN HA H 4.439 0.020 1 1113 94 108 GLN HB2 H 2.108 0.020 1 1114 94 108 GLN HB3 H 1.999 0.020 1 1115 94 108 GLN HG2 H 2.310 0.020 2 1116 94 108 GLN HG3 H 2.310 0.020 2 1117 94 108 GLN HE21 H 6.816 0.020 1 1118 94 108 GLN HE22 H 6.442 0.020 1 1119 94 108 GLN C C 176.135 0.400 1 1120 94 108 GLN CA C 55.585 0.400 1 1121 94 108 GLN CB C 29.513 0.400 1 1122 94 108 GLN CG C 33.666 0.400 1 1123 94 108 GLN N N 122.912 0.400 1 1124 94 108 GLN NE2 N 109.984 0.400 1 1125 95 109 THR H H 8.392 0.020 1 1126 95 109 THR HA H 4.294 0.020 1 1127 95 109 THR HB H 4.208 0.020 1 1128 95 109 THR HG2 H 1.167 0.020 1 1129 95 109 THR C C 175.136 0.400 1 1130 95 109 THR CA C 61.971 0.400 1 1131 95 109 THR CB C 69.829 0.400 1 1132 95 109 THR CG2 C 21.545 0.400 1 1133 95 109 THR N N 116.094 0.400 1 1134 96 110 GLY H H 8.508 0.020 1 1135 96 110 GLY HA2 H 3.949 0.020 2 1136 96 110 GLY HA3 H 3.949 0.020 2 1137 96 110 GLY C C 173.704 0.400 1 1138 96 110 GLY CA C 45.424 0.400 1 1139 96 110 GLY N N 111.858 0.400 1 1140 97 111 GLY H H 8.031 0.020 1 1141 97 111 GLY HA2 H 3.723 0.020 2 1142 97 111 GLY HA3 H 3.723 0.020 2 1143 97 111 GLY CA C 46.124 0.400 1 1144 97 111 GLY N N 115.357 0.400 1 stop_ save_