data_25577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human SUMO2 ; _BMRB_accession_number 25577 _BMRB_flat_file_name bmr25577.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 2.' 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" 578 "13C chemical shifts" 411 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25576 'human SUMO1' 6801 'human SUMO-2' 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 SUMO2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human SUMO2' $SUMO2 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_SUMO2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SUMO2 _Molecular_mass 11149.640 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MGSSHHHHHHSQDPMADEKP KEGVKTENNDHINLKVAGQD GSVVQFKIKRHTPLSKLMKA YCERQGLSMRQIRFRFDGQP INETDTPAQLEMEDEDTIDV FQQQTGG ; 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 ALA 17 3 ASP 18 4 GLU 19 5 LYS 20 6 PRO 21 7 LYS 22 8 GLU 23 9 GLY 24 10 VAL 25 11 LYS 26 12 THR 27 13 GLU 28 14 ASN 29 15 ASN 30 16 ASP 31 17 HIS 32 18 ILE 33 19 ASN 34 20 LEU 35 21 LYS 36 22 VAL 37 23 ALA 38 24 GLY 39 25 GLN 40 26 ASP 41 27 GLY 42 28 SER 43 29 VAL 44 30 VAL 45 31 GLN 46 32 PHE 47 33 LYS 48 34 ILE 49 35 LYS 50 36 ARG 51 37 HIS 52 38 THR 53 39 PRO 54 40 LEU 55 41 SER 56 42 LYS 57 43 LEU 58 44 MET 59 45 LYS 60 46 ALA 61 47 TYR 62 48 CYS 63 49 GLU 64 50 ARG 65 51 GLN 66 52 GLY 67 53 LEU 68 54 SER 69 55 MET 70 56 ARG 71 57 GLN 72 58 ILE 73 59 ARG 74 60 PHE 75 61 ARG 76 62 PHE 77 63 ASP 78 64 GLY 79 65 GLN 80 66 PRO 81 67 ILE 82 68 ASN 83 69 GLU 84 70 THR 85 71 ASP 86 72 THR 87 73 PRO 88 74 ALA 89 75 GLN 90 76 LEU 91 77 GLU 92 78 MET 93 79 GLU 94 80 ASP 95 81 GLU 96 82 ASP 97 83 THR 98 84 ILE 99 85 ASP 100 86 VAL 101 87 PHE 102 88 GLN 103 89 GLN 104 90 GLN 105 91 THR 106 92 GLY 107 93 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 P61956 . . . . . . PDB 1WM3 . . . . . . 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 $SUMO2 Human 9606 Eukaryota Metazoa Homo sapiens SUMO2 'Mature form of Small Ubiquitin-related MOdifier 2.' 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 $SUMO2 'recombinant technology' . Escherichia coli BL21(DE3) pCDFDuet-1 'Plasmid pCDF PylT-1 with SUMO2 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 SUMO2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO2 . 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 SUMO2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO2 . 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 SUMO2 in Pf1 phage alignment medium.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO2 . 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 SUMO2 loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO2 . 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 SUMO2' _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 8.467 0.020 1 2 1 15 MET HA H 4.420 0.020 1 3 1 15 MET HB2 H 1.979 0.020 2 4 1 15 MET HB3 H 2.081 0.020 2 5 1 15 MET HG2 H 2.479 0.020 2 6 1 15 MET HG3 H 2.608 0.020 2 7 1 15 MET HE H 2.059 0.020 1 8 1 15 MET C C 176.420 0.400 1 9 1 15 MET CA C 55.240 0.400 1 10 1 15 MET CB C 32.992 0.400 1 11 1 15 MET CG C 32.220 0.400 1 12 1 15 MET CE C 17.004 0.400 1 13 1 15 MET N N 118.819 0.400 1 14 2 16 ALA H H 8.017 0.020 1 15 2 16 ALA HA H 4.216 0.020 1 16 2 16 ALA HB H 1.371 0.020 1 17 2 16 ALA C C 177.451 0.400 1 18 2 16 ALA CA C 52.851 0.400 1 19 2 16 ALA CB C 19.301 0.400 1 20 2 16 ALA N N 124.357 0.400 1 21 3 17 ASP H H 8.240 0.020 1 22 3 17 ASP HA H 4.542 0.020 1 23 3 17 ASP HB2 H 2.551 0.020 2 24 3 17 ASP HB3 H 2.674 0.020 2 25 3 17 ASP C C 176.037 0.400 1 26 3 17 ASP CA C 54.302 0.400 1 27 3 17 ASP CB C 41.156 0.400 1 28 3 17 ASP N N 119.185 0.400 1 29 4 18 GLU H H 8.208 0.020 1 30 4 18 GLU HA H 4.231 0.020 1 31 4 18 GLU HB2 H 1.874 0.020 2 32 4 18 GLU HB3 H 1.954 0.020 2 33 4 18 GLU HG2 H 2.182 0.020 2 34 4 18 GLU HG3 H 2.182 0.020 2 35 4 18 GLU C C 176.194 0.400 1 36 4 18 GLU CA C 56.263 0.400 1 37 4 18 GLU CB C 30.430 0.400 1 38 4 18 GLU CG C 36.233 0.400 1 39 4 18 GLU N N 121.096 0.400 1 40 5 19 LYS H H 8.327 0.020 1 41 5 19 LYS HA H 4.385 0.020 1 42 5 19 LYS HB2 H 1.696 0.020 2 43 5 19 LYS HB3 H 1.696 0.020 2 44 5 19 LYS HG2 H 1.438 0.020 2 45 5 19 LYS HG3 H 1.438 0.020 2 46 5 19 LYS HD2 H 1.706 0.020 2 47 5 19 LYS HD3 H 1.706 0.020 2 48 5 19 LYS HE2 H 3.001 0.020 2 49 5 19 LYS HE3 H 3.001 0.020 2 50 5 19 LYS C C 174.358 0.400 1 51 5 19 LYS CA C 54.128 0.400 1 52 5 19 LYS CB C 32.221 0.400 1 53 5 19 LYS CG C 24.815 0.400 1 54 5 19 LYS CD C 29.096 0.400 1 55 5 19 LYS CE C 42.202 0.400 1 56 5 19 LYS N N 123.984 0.400 1 57 6 20 PRO HA H 4.381 0.020 1 58 6 20 PRO HB2 H 1.828 0.020 1 59 6 20 PRO HB3 H 2.255 0.020 1 60 6 20 PRO HG2 H 1.983 0.020 2 61 6 20 PRO HG3 H 1.983 0.020 2 62 6 20 PRO HD2 H 3.581 0.020 1 63 6 20 PRO HD3 H 3.793 0.020 1 64 6 20 PRO C C 176.951 0.400 1 65 6 20 PRO CA C 63.660 0.400 1 66 6 20 PRO CB C 32.022 0.400 1 67 6 20 PRO CG C 27.380 0.400 1 68 6 20 PRO CD C 50.668 0.400 1 69 7 21 LYS H H 8.534 0.020 1 70 7 21 LYS HA H 4.222 0.020 1 71 7 21 LYS HB2 H 1.720 0.020 2 72 7 21 LYS HB3 H 1.795 0.020 2 73 7 21 LYS HG2 H 1.454 0.020 2 74 7 21 LYS HG3 H 1.454 0.020 2 75 7 21 LYS HD2 H 1.645 0.020 2 76 7 21 LYS HD3 H 1.645 0.020 2 77 7 21 LYS HE2 H 2.947 0.020 2 78 7 21 LYS HE3 H 2.947 0.020 2 79 7 21 LYS C C 176.743 0.400 1 80 7 21 LYS CA C 56.395 0.400 1 81 7 21 LYS CB C 32.923 0.400 1 82 7 21 LYS CG C 24.778 0.400 1 83 7 21 LYS CD C 28.995 0.400 1 84 7 21 LYS CE C 42.155 0.400 1 85 7 21 LYS N N 122.482 0.400 1 86 8 22 GLU H H 8.496 0.020 1 87 8 22 GLU HA H 4.228 0.020 1 88 8 22 GLU HB2 H 1.906 0.020 2 89 8 22 GLU HB3 H 1.906 0.020 2 90 8 22 GLU HG2 H 2.205 0.020 2 91 8 22 GLU HG3 H 2.205 0.020 2 92 8 22 GLU C C 176.850 0.400 1 93 8 22 GLU CA C 56.473 0.400 1 94 8 22 GLU CB C 30.307 0.400 1 95 8 22 GLU CG C 36.233 0.400 1 96 8 22 GLU N N 122.135 0.400 1 97 9 23 GLY H H 8.479 0.020 1 98 9 23 GLY HA2 H 3.931 0.020 2 99 9 23 GLY HA3 H 3.931 0.020 2 100 9 23 GLY C C 173.903 0.400 1 101 9 23 GLY CA C 45.244 0.400 1 102 9 23 GLY N N 110.369 0.400 1 103 10 24 VAL H H 7.990 0.020 1 104 10 24 VAL HA H 4.066 0.020 1 105 10 24 VAL HB H 2.022 0.020 1 106 10 24 VAL HG1 H 0.887 0.020 2 107 10 24 VAL HG2 H 0.887 0.020 2 108 10 24 VAL C C 176.228 0.400 1 109 10 24 VAL CA C 62.286 0.400 1 110 10 24 VAL CB C 32.727 0.400 1 111 10 24 VAL CG1 C 21.157 0.400 1 112 10 24 VAL CG2 C 20.644 0.400 1 113 10 24 VAL N N 119.650 0.400 1 114 11 25 LYS H H 8.543 0.020 1 115 11 25 LYS HA H 4.389 0.020 1 116 11 25 LYS HB2 H 1.811 0.020 2 117 11 25 LYS HB3 H 1.730 0.020 2 118 11 25 LYS HG2 H 1.381 0.020 2 119 11 25 LYS HG3 H 1.381 0.020 2 120 11 25 LYS HD2 H 1.645 0.020 2 121 11 25 LYS HD3 H 1.645 0.020 2 122 11 25 LYS HE2 H 2.936 0.020 2 123 11 25 LYS HE3 H 2.936 0.020 2 124 11 25 LYS C C 176.694 0.400 1 125 11 25 LYS CA C 56.141 0.400 1 126 11 25 LYS CB C 32.958 0.400 1 127 11 25 LYS CG C 24.766 0.400 1 128 11 25 LYS CD C 28.912 0.400 1 129 11 25 LYS CE C 42.155 0.400 1 130 11 25 LYS N N 126.003 0.400 1 131 12 26 THR H H 8.269 0.020 1 132 12 26 THR HA H 4.262 0.020 1 133 12 26 THR HB H 4.162 0.020 1 134 12 26 THR HG2 H 1.151 0.020 1 135 12 26 THR C C 174.495 0.400 1 136 12 26 THR CA C 61.914 0.400 1 137 12 26 THR CB C 69.737 0.400 1 138 12 26 THR CG2 C 21.642 0.400 1 139 12 26 THR N N 116.466 0.400 1 140 13 27 GLU H H 8.520 0.020 1 141 13 27 GLU HA H 4.260 0.020 1 142 13 27 GLU HB2 H 1.893 0.020 2 143 13 27 GLU HB3 H 1.893 0.020 2 144 13 27 GLU HG2 H 2.231 0.020 2 145 13 27 GLU HG3 H 2.231 0.020 2 146 13 27 GLU C C 175.984 0.400 1 147 13 27 GLU CA C 56.475 0.400 1 148 13 27 GLU CB C 30.476 0.400 1 149 13 27 GLU CG C 36.167 0.400 1 150 13 27 GLU N N 123.263 0.400 1 151 14 28 ASN H H 8.544 0.020 1 152 14 28 ASN HA H 4.922 0.020 1 153 14 28 ASN HB2 H 2.614 0.020 2 154 14 28 ASN HB3 H 2.869 0.020 2 155 14 28 ASN HD21 H 6.981 0.020 1 156 14 28 ASN HD22 H 7.585 0.020 1 157 14 28 ASN C C 174.762 0.400 1 158 14 28 ASN CA C 52.976 0.400 1 159 14 28 ASN CB C 38.747 0.400 1 160 14 28 ASN N N 120.049 0.400 1 161 14 28 ASN ND2 N 111.874 0.400 1 162 15 29 ASN H H 8.640 0.020 1 163 15 29 ASN HA H 4.638 0.020 1 164 15 29 ASN HB2 H 2.793 0.020 2 165 15 29 ASN HB3 H 2.793 0.020 2 166 15 29 ASN HD21 H 7.661 0.020 2 167 15 29 ASN HD22 H 6.936 0.020 2 168 15 29 ASN C C 174.866 0.400 1 169 15 29 ASN CA C 53.310 0.400 1 170 15 29 ASN CB C 39.038 0.400 1 171 15 29 ASN N N 120.520 0.400 1 172 15 29 ASN ND2 N 113.322 0.400 1 173 16 30 ASP H H 8.351 0.020 1 174 16 30 ASP HA H 4.560 0.020 1 175 16 30 ASP HB2 H 2.640 0.020 2 176 16 30 ASP HB3 H 2.640 0.020 2 177 16 30 ASP C C 175.853 0.400 1 178 16 30 ASP CA C 54.473 0.400 1 179 16 30 ASP CB C 40.958 0.400 1 180 16 30 ASP N N 119.777 0.400 1 181 17 31 HIS H H 8.181 0.020 1 182 17 31 HIS HA H 4.814 0.020 1 183 17 31 HIS HB2 H 2.892 0.020 1 184 17 31 HIS HB3 H 2.760 0.020 1 185 17 31 HIS HD2 H 6.563 0.020 1 186 17 31 HIS HE1 H 7.822 0.020 1 187 17 31 HIS C C 174.959 0.400 1 188 17 31 HIS CA C 57.197 0.400 1 189 17 31 HIS CB C 32.020 0.400 1 190 17 31 HIS CD2 C 121.330 0.400 1 191 17 31 HIS CE1 C 138.586 0.400 1 192 17 31 HIS N N 117.026 0.400 1 193 18 32 ILE H H 9.123 0.020 1 194 18 32 ILE HA H 4.597 0.020 1 195 18 32 ILE HB H 1.586 0.020 1 196 18 32 ILE HG12 H 0.855 0.020 1 197 18 32 ILE HG13 H 1.304 0.020 1 198 18 32 ILE HG2 H 0.711 0.020 1 199 18 32 ILE HD1 H 0.454 0.020 1 200 18 32 ILE C C 172.756 0.400 1 201 18 32 ILE CA C 59.776 0.400 1 202 18 32 ILE CB C 42.222 0.400 1 203 18 32 ILE CG1 C 26.395 0.400 1 204 18 32 ILE CG2 C 16.892 0.400 1 205 18 32 ILE CD1 C 14.461 0.400 1 206 18 32 ILE N N 117.742 0.400 1 207 19 33 ASN H H 8.999 0.020 1 208 19 33 ASN HA H 5.438 0.020 1 209 19 33 ASN HB2 H 2.680 0.020 1 210 19 33 ASN HB3 H 2.514 0.020 1 211 19 33 ASN HD21 H 6.793 0.020 1 212 19 33 ASN HD22 H 8.081 0.020 1 213 19 33 ASN C C 174.654 0.400 1 214 19 33 ASN CA C 52.270 0.400 1 215 19 33 ASN CB C 40.286 0.400 1 216 19 33 ASN N N 122.452 0.400 1 217 19 33 ASN ND2 N 114.967 0.400 1 218 20 34 LEU H H 9.035 0.020 1 219 20 34 LEU HA H 5.076 0.020 1 220 20 34 LEU HB2 H 1.390 0.020 1 221 20 34 LEU HB3 H 1.172 0.020 1 222 20 34 LEU HG H 1.388 0.020 1 223 20 34 LEU HD1 H 0.613 0.020 2 224 20 34 LEU HD2 H 0.816 0.020 2 225 20 34 LEU C C 175.761 0.400 1 226 20 34 LEU CA C 52.915 0.400 1 227 20 34 LEU CB C 46.773 0.400 1 228 20 34 LEU CG C 27.075 0.400 1 229 20 34 LEU CD1 C 26.652 0.400 1 230 20 34 LEU CD2 C 24.351 0.400 1 231 20 34 LEU N N 123.320 0.400 1 232 21 35 LYS H H 8.638 0.020 1 233 21 35 LYS HA H 4.879 0.020 1 234 21 35 LYS HB2 H 1.897 0.020 1 235 21 35 LYS HB3 H 1.511 0.020 1 236 21 35 LYS HG2 H 1.211 0.020 1 237 21 35 LYS HG3 H 1.241 0.020 1 238 21 35 LYS HD2 H 1.552 0.020 2 239 21 35 LYS HD3 H 1.552 0.020 2 240 21 35 LYS HE2 H 2.826 0.020 1 241 21 35 LYS HE3 H 2.870 0.020 1 242 21 35 LYS C C 175.198 0.400 1 243 21 35 LYS CA C 55.039 0.400 1 244 21 35 LYS CB C 34.531 0.400 1 245 21 35 LYS CG C 25.823 0.400 1 246 21 35 LYS CD C 29.229 0.400 1 247 21 35 LYS CE C 42.031 0.400 1 248 21 35 LYS N N 120.598 0.400 1 249 22 36 VAL H H 9.184 0.020 1 250 22 36 VAL HA H 4.888 0.020 1 251 22 36 VAL HB H 1.998 0.020 1 252 22 36 VAL HG1 H 0.038 0.020 2 253 22 36 VAL HG2 H 0.726 0.020 2 254 22 36 VAL C C 175.437 0.400 1 255 22 36 VAL CA C 61.217 0.400 1 256 22 36 VAL CB C 32.552 0.400 1 257 22 36 VAL CG1 C 22.485 0.400 1 258 22 36 VAL CG2 C 21.759 0.400 1 259 22 36 VAL N N 121.555 0.400 1 260 23 37 ALA H H 9.295 0.020 1 261 23 37 ALA HA H 5.249 0.020 1 262 23 37 ALA HB H 1.379 0.020 1 263 23 37 ALA C C 176.917 0.400 1 264 23 37 ALA CA C 50.781 0.400 1 265 23 37 ALA CB C 21.085 0.400 1 266 23 37 ALA N N 133.027 0.400 1 267 24 38 GLY H H 8.617 0.020 1 268 24 38 GLY HA2 H 4.554 0.020 1 269 24 38 GLY HA3 H 3.753 0.020 1 270 24 38 GLY C C 175.915 0.400 1 271 24 38 GLY CA C 43.805 0.400 1 272 24 38 GLY N N 109.945 0.400 1 273 25 39 GLN H H 9.023 0.020 1 274 25 39 GLN HA H 4.149 0.020 1 275 25 39 GLN HB2 H 2.196 0.020 1 276 25 39 GLN HB3 H 2.025 0.020 1 277 25 39 GLN HG2 H 2.424 0.020 2 278 25 39 GLN HG3 H 2.424 0.020 2 279 25 39 GLN HE21 H 7.622 0.020 1 280 25 39 GLN HE22 H 7.021 0.020 1 281 25 39 GLN C C 175.932 0.400 1 282 25 39 GLN CA C 57.766 0.400 1 283 25 39 GLN CB C 28.730 0.400 1 284 25 39 GLN CG C 34.766 0.400 1 285 25 39 GLN N N 120.801 0.400 1 286 25 39 GLN NE2 N 114.277 0.400 1 287 26 40 ASP H H 8.293 0.020 1 288 26 40 ASP HA H 4.492 0.020 1 289 26 40 ASP HB2 H 3.030 0.020 2 290 26 40 ASP HB3 H 2.648 0.020 2 291 26 40 ASP C C 176.827 0.400 1 292 26 40 ASP CA C 53.178 0.400 1 293 26 40 ASP CB C 40.072 0.400 1 294 26 40 ASP N N 116.965 0.400 1 295 27 41 GLY H H 7.894 0.020 1 296 27 41 GLY HA2 H 4.273 0.020 1 297 27 41 GLY HA3 H 3.719 0.020 1 298 27 41 GLY C C 174.270 0.400 1 299 27 41 GLY CA C 45.234 0.400 1 300 27 41 GLY N N 108.378 0.400 1 301 28 42 SER H H 8.016 0.020 1 302 28 42 SER HA H 4.325 0.020 1 303 28 42 SER HB2 H 3.847 0.020 1 304 28 42 SER HB3 H 3.907 0.020 1 305 28 42 SER C C 174.488 0.400 1 306 28 42 SER CA C 58.470 0.400 1 307 28 42 SER CB C 63.794 0.400 1 308 28 42 SER N N 116.942 0.400 1 309 29 43 VAL H H 8.596 0.020 1 310 29 43 VAL HA H 4.949 0.020 1 311 29 43 VAL HB H 1.918 0.020 1 312 29 43 VAL HG1 H 0.817 0.020 2 313 29 43 VAL HG2 H 0.915 0.020 2 314 29 43 VAL C C 175.460 0.400 1 315 29 43 VAL CA C 61.963 0.400 1 316 29 43 VAL CB C 35.098 0.400 1 317 29 43 VAL CG1 C 21.873 0.400 1 318 29 43 VAL CG2 C 21.332 0.400 1 319 29 43 VAL N N 122.579 0.400 1 320 30 44 VAL H H 8.616 0.020 1 321 30 44 VAL HA H 4.338 0.020 1 322 30 44 VAL HB H 2.071 0.020 1 323 30 44 VAL HG1 H 0.761 0.020 2 324 30 44 VAL HG2 H 1.046 0.020 2 325 30 44 VAL C C 174.278 0.400 1 326 30 44 VAL CA C 60.940 0.400 1 327 30 44 VAL CB C 34.937 0.400 1 328 30 44 VAL CG1 C 22.706 0.400 1 329 30 44 VAL CG2 C 21.503 0.400 1 330 30 44 VAL N N 127.346 0.400 1 331 31 45 GLN H H 8.509 0.020 1 332 31 45 GLN HA H 5.187 0.020 1 333 31 45 GLN HB2 H 2.044 0.020 1 334 31 45 GLN HB3 H 1.818 0.020 1 335 31 45 GLN HG2 H 2.193 0.020 1 336 31 45 GLN HG3 H 2.098 0.020 1 337 31 45 GLN HE21 H 6.925 0.020 1 338 31 45 GLN HE22 H 7.422 0.020 1 339 31 45 GLN C C 174.809 0.400 1 340 31 45 GLN CA C 55.144 0.400 1 341 31 45 GLN CB C 31.136 0.400 1 342 31 45 GLN CG C 34.650 0.400 1 343 31 45 GLN N N 125.275 0.400 1 344 31 45 GLN NE2 N 111.887 0.400 1 345 32 46 PHE H H 9.092 0.020 1 346 32 46 PHE HA H 4.691 0.020 1 347 32 46 PHE HB2 H 2.517 0.020 1 348 32 46 PHE HB3 H 2.957 0.020 1 349 32 46 PHE HD1 H 7.064 0.020 1 350 32 46 PHE HD2 H 7.064 0.020 1 351 32 46 PHE HE1 H 7.188 0.020 1 352 32 46 PHE HE2 H 7.188 0.020 1 353 32 46 PHE HZ H 7.225 0.020 1 354 32 46 PHE C C 173.581 0.400 1 355 32 46 PHE CA C 57.443 0.400 1 356 32 46 PHE CB C 44.791 0.400 1 357 32 46 PHE CD1 C 132.140 0.400 1 358 32 46 PHE CD2 C 132.114 0.400 1 359 32 46 PHE CE1 C 132.193 0.400 1 360 32 46 PHE CE2 C 132.193 0.400 1 361 32 46 PHE CZ C 129.670 0.400 1 362 32 46 PHE N N 121.076 0.400 1 363 33 47 LYS H H 8.492 0.020 1 364 33 47 LYS HA H 5.322 0.020 1 365 33 47 LYS HB2 H 1.547 0.020 1 366 33 47 LYS HB3 H 1.622 0.020 1 367 33 47 LYS HG2 H 1.159 0.020 1 368 33 47 LYS HG3 H 1.281 0.020 1 369 33 47 LYS HD2 H 1.393 0.020 2 370 33 47 LYS HD3 H 1.393 0.020 2 371 33 47 LYS HE2 H 2.630 0.020 2 372 33 47 LYS HE3 H 2.630 0.020 2 373 33 47 LYS C C 176.085 0.400 1 374 33 47 LYS CA C 55.498 0.400 1 375 33 47 LYS CB C 33.944 0.400 1 376 33 47 LYS CG C 24.896 0.400 1 377 33 47 LYS CD C 29.211 0.400 1 378 33 47 LYS CE C 41.582 0.400 1 379 33 47 LYS N N 122.799 0.400 1 380 34 48 ILE H H 8.992 0.020 1 381 34 48 ILE HA H 4.828 0.020 1 382 34 48 ILE HB H 1.787 0.020 1 383 34 48 ILE HG12 H 1.450 0.020 1 384 34 48 ILE HG13 H 1.305 0.020 1 385 34 48 ILE HG2 H 0.756 0.020 1 386 34 48 ILE HD1 H 0.675 0.020 1 387 34 48 ILE C C 173.499 0.400 1 388 34 48 ILE CA C 59.376 0.400 1 389 34 48 ILE CB C 42.330 0.400 1 390 34 48 ILE CG1 C 26.622 0.400 1 391 34 48 ILE CG2 C 16.430 0.400 1 392 34 48 ILE CD1 C 14.436 0.400 1 393 34 48 ILE N N 122.657 0.400 1 394 35 49 LYS H H 8.300 0.020 1 395 35 49 LYS HA H 4.445 0.020 1 396 35 49 LYS HB2 H 1.725 0.020 2 397 35 49 LYS HB3 H 1.789 0.020 2 398 35 49 LYS HG2 H 1.179 0.020 2 399 35 49 LYS HG3 H 0.697 0.020 2 400 35 49 LYS HD2 H 1.496 0.020 2 401 35 49 LYS HD3 H 1.496 0.020 2 402 35 49 LYS HE2 H 2.825 0.020 2 403 35 49 LYS HE3 H 2.858 0.020 2 404 35 49 LYS C C 178.483 0.400 1 405 35 49 LYS CA C 56.904 0.400 1 406 35 49 LYS CB C 32.287 0.400 1 407 35 49 LYS CG C 25.989 0.400 1 408 35 49 LYS CD C 29.324 0.400 1 409 35 49 LYS CE C 42.031 0.400 1 410 35 49 LYS N N 124.059 0.400 1 411 36 50 ARG H H 8.100 0.020 1 412 36 50 ARG HA H 3.578 0.020 1 413 36 50 ARG HB2 H 1.257 0.020 1 414 36 50 ARG HB3 H 1.460 0.020 1 415 36 50 ARG HG2 H 1.520 0.020 2 416 36 50 ARG HG3 H 1.452 0.020 2 417 36 50 ARG HD2 H 3.143 0.020 2 418 36 50 ARG HD3 H 3.240 0.020 2 419 36 50 ARG HE H 7.317 0.020 1 420 36 50 ARG C C 175.738 0.400 1 421 36 50 ARG CA C 59.837 0.400 1 422 36 50 ARG CB C 29.821 0.400 1 423 36 50 ARG CG C 30.082 0.400 1 424 36 50 ARG CD C 42.977 0.400 1 425 36 50 ARG N N 117.933 0.400 1 426 36 50 ARG NE N 83.979 0.400 1 427 37 51 HIS H H 7.851 0.020 1 428 37 51 HIS HA H 4.770 0.020 1 429 37 51 HIS HB2 H 3.349 0.020 2 430 37 51 HIS HB3 H 2.888 0.020 2 431 37 51 HIS HD2 H 7.065 0.020 1 432 37 51 HIS HE1 H 7.765 0.020 1 433 37 51 HIS C C 174.708 0.400 1 434 37 51 HIS CA C 55.295 0.400 1 435 37 51 HIS CB C 29.599 0.400 1 436 37 51 HIS CD2 C 119.976 0.400 1 437 37 51 HIS CE1 C 137.986 0.400 1 438 37 51 HIS N N 111.539 0.400 1 439 38 52 THR H H 7.418 0.020 1 440 38 52 THR HA H 4.535 0.020 1 441 38 52 THR HB H 4.064 0.020 1 442 38 52 THR HG2 H 1.401 0.020 1 443 38 52 THR C C 169.861 0.400 1 444 38 52 THR CA C 60.631 0.400 1 445 38 52 THR CB C 70.619 0.400 1 446 38 52 THR CG2 C 21.625 0.400 1 447 38 52 THR N N 121.519 0.400 1 448 39 53 PRO HA H 4.233 0.020 1 449 39 53 PRO HB2 H 2.278 0.020 1 450 39 53 PRO HB3 H 2.037 0.020 1 451 39 53 PRO HG2 H 1.912 0.020 1 452 39 53 PRO HG3 H 2.091 0.020 1 453 39 53 PRO HD2 H 3.973 0.020 1 454 39 53 PRO HD3 H 3.712 0.020 1 455 39 53 PRO C C 178.342 0.400 1 456 39 53 PRO CA C 62.694 0.400 1 457 39 53 PRO CB C 32.187 0.400 1 458 39 53 PRO CG C 28.010 0.400 1 459 39 53 PRO CD C 51.080 0.400 1 460 40 54 LEU H H 9.039 0.020 1 461 40 54 LEU HA H 3.763 0.020 1 462 40 54 LEU HB2 H 1.673 0.020 1 463 40 54 LEU HB3 H 1.018 0.020 1 464 40 54 LEU HG H 1.486 0.020 1 465 40 54 LEU HD1 H 0.538 0.020 2 466 40 54 LEU HD2 H 0.581 0.020 2 467 40 54 LEU C C 177.273 0.400 1 468 40 54 LEU CA C 57.410 0.400 1 469 40 54 LEU CB C 41.635 0.400 1 470 40 54 LEU CG C 29.171 0.400 1 471 40 54 LEU CD1 C 26.572 0.400 1 472 40 54 LEU CD2 C 24.672 0.400 1 473 40 54 LEU N N 122.652 0.400 1 474 41 55 SER H H 8.352 0.020 1 475 41 55 SER HA H 3.911 0.020 1 476 41 55 SER C C 175.944 0.400 1 477 41 55 SER CA C 62.095 0.400 1 478 41 55 SER N N 115.534 0.400 1 479 42 56 LYS H H 7.710 0.020 1 480 42 56 LYS HA H 3.944 0.020 1 481 42 56 LYS HB2 H 1.724 0.020 1 482 42 56 LYS HB3 H 1.863 0.020 1 483 42 56 LYS HG2 H 1.397 0.020 2 484 42 56 LYS HG3 H 1.518 0.020 2 485 42 56 LYS HD2 H 1.669 0.020 2 486 42 56 LYS HD3 H 1.669 0.020 2 487 42 56 LYS HE2 H 2.975 0.020 2 488 42 56 LYS HE3 H 2.975 0.020 2 489 42 56 LYS C C 179.055 0.400 1 490 42 56 LYS CA C 59.789 0.400 1 491 42 56 LYS CB C 32.204 0.400 1 492 42 56 LYS CG C 25.336 0.400 1 493 42 56 LYS CD C 29.052 0.400 1 494 42 56 LYS CE C 42.109 0.400 1 495 42 56 LYS N N 119.411 0.400 1 496 43 57 LEU H H 6.991 0.020 1 497 43 57 LEU HA H 3.560 0.020 1 498 43 57 LEU HB2 H 1.359 0.020 1 499 43 57 LEU HB3 H 1.413 0.020 1 500 43 57 LEU HG H 0.642 0.020 1 501 43 57 LEU HD1 H 0.133 0.020 2 502 43 57 LEU HD2 H 0.353 0.020 2 503 43 57 LEU C C 177.280 0.400 1 504 43 57 LEU CA C 58.004 0.400 1 505 43 57 LEU CB C 42.088 0.400 1 506 43 57 LEU CG C 26.396 0.400 1 507 43 57 LEU CD1 C 23.993 0.400 1 508 43 57 LEU CD2 C 27.657 0.400 1 509 43 57 LEU N N 122.133 0.400 1 510 44 58 MET H H 8.264 0.020 1 511 44 58 MET HA H 3.243 0.020 1 512 44 58 MET HB2 H 1.660 0.020 2 513 44 58 MET HB3 H 1.660 0.020 2 514 44 58 MET HG2 H 0.210 0.020 2 515 44 58 MET HG3 H 1.839 0.020 2 516 44 58 MET HE H 1.450 0.020 1 517 44 58 MET C C 177.827 0.400 1 518 44 58 MET CA C 59.623 0.400 1 519 44 58 MET CB C 32.771 0.400 1 520 44 58 MET CG C 31.456 0.400 1 521 44 58 MET CE C 17.577 0.400 1 522 44 58 MET N N 119.066 0.400 1 523 45 59 LYS H H 8.276 0.020 1 524 45 59 LYS HA H 3.972 0.020 1 525 45 59 LYS HB2 H 1.819 0.020 2 526 45 59 LYS HB3 H 1.819 0.020 2 527 45 59 LYS HG2 H 1.382 0.020 2 528 45 59 LYS HG3 H 1.541 0.020 2 529 45 59 LYS HD2 H 1.635 0.020 2 530 45 59 LYS HD3 H 1.635 0.020 2 531 45 59 LYS HE2 H 2.939 0.020 2 532 45 59 LYS HE3 H 2.939 0.020 2 533 45 59 LYS C C 178.769 0.400 1 534 45 59 LYS CA C 59.871 0.400 1 535 45 59 LYS CB C 32.637 0.400 1 536 45 59 LYS CG C 25.716 0.400 1 537 45 59 LYS CD C 29.341 0.400 1 538 45 59 LYS CE C 42.155 0.400 1 539 45 59 LYS N N 118.638 0.400 1 540 46 60 ALA H H 7.542 0.020 1 541 46 60 ALA HA H 4.233 0.020 1 542 46 60 ALA HB H 1.524 0.020 1 543 46 60 ALA C C 180.750 0.400 1 544 46 60 ALA CA C 55.038 0.400 1 545 46 60 ALA CB C 18.475 0.400 1 546 46 60 ALA N N 121.840 0.400 1 547 47 61 TYR H H 8.847 0.020 1 548 47 61 TYR HA H 4.069 0.020 1 549 47 61 TYR HB2 H 3.269 0.020 1 550 47 61 TYR HB3 H 3.009 0.020 1 551 47 61 TYR HD1 H 7.066 0.020 1 552 47 61 TYR HD2 H 7.066 0.020 1 553 47 61 TYR HE1 H 6.636 0.020 1 554 47 61 TYR HE2 H 6.636 0.020 1 555 47 61 TYR C C 176.899 0.400 1 556 47 61 TYR CA C 62.994 0.400 1 557 47 61 TYR CB C 38.197 0.400 1 558 47 61 TYR CD2 C 131.890 0.400 1 559 47 61 TYR CE1 C 118.723 0.400 1 560 47 61 TYR CE2 C 118.723 0.400 1 561 47 61 TYR N N 120.288 0.400 1 562 48 62 CYS H H 8.366 0.020 1 563 48 62 CYS HA H 3.754 0.020 1 564 48 62 CYS HB2 H 3.082 0.020 2 565 48 62 CYS HB3 H 3.163 0.020 2 566 48 62 CYS C C 177.235 0.400 1 567 48 62 CYS CA C 65.706 0.400 1 568 48 62 CYS CB C 26.125 0.400 1 569 48 62 CYS N N 117.129 0.400 1 570 49 63 GLU H H 8.287 0.020 1 571 49 63 GLU HA H 4.050 0.020 1 572 49 63 GLU HB2 H 2.134 0.020 1 573 49 63 GLU HB3 H 2.051 0.020 1 574 49 63 GLU HG2 H 2.238 0.020 1 575 49 63 GLU HG3 H 2.421 0.020 1 576 49 63 GLU C C 179.244 0.400 1 577 49 63 GLU CA C 59.146 0.400 1 578 49 63 GLU CB C 29.547 0.400 1 579 49 63 GLU CG C 36.422 0.400 1 580 49 63 GLU N N 118.750 0.400 1 581 50 64 ARG H H 8.022 0.020 1 582 50 64 ARG HA H 4.045 0.020 1 583 50 64 ARG HB2 H 1.909 0.020 1 584 50 64 ARG HB3 H 1.989 0.020 1 585 50 64 ARG HG2 H 1.765 0.020 2 586 50 64 ARG HG3 H 1.765 0.020 2 587 50 64 ARG HD2 H 3.119 0.020 1 588 50 64 ARG HD3 H 3.170 0.020 1 589 50 64 ARG C C 178.053 0.400 1 590 50 64 ARG CA C 58.720 0.400 1 591 50 64 ARG CB C 30.096 0.400 1 592 50 64 ARG CG C 26.928 0.400 1 593 50 64 ARG CD C 43.553 0.400 1 594 50 64 ARG N N 119.692 0.400 1 595 51 65 GLN H H 7.757 0.020 1 596 51 65 GLN HA H 4.251 0.020 1 597 51 65 GLN HB2 H 1.349 0.020 1 598 51 65 GLN HB3 H 1.986 0.020 1 599 51 65 GLN HG2 H 1.632 0.020 2 600 51 65 GLN HG3 H 1.632 0.020 2 601 51 65 GLN HE21 H 6.721 0.020 1 602 51 65 GLN HE22 H 6.773 0.020 1 603 51 65 GLN C C 176.189 0.400 1 604 51 65 GLN CA C 54.707 0.400 1 605 51 65 GLN CB C 30.485 0.400 1 606 51 65 GLN CG C 33.597 0.400 1 607 51 65 GLN N N 112.560 0.400 1 608 51 65 GLN NE2 N 109.415 0.400 1 609 52 66 GLY H H 7.717 0.020 1 610 52 66 GLY HA2 H 3.890 0.020 2 611 52 66 GLY HA3 H 3.890 0.020 2 612 52 66 GLY C C 174.534 0.400 1 613 52 66 GLY CA C 46.763 0.400 1 614 52 66 GLY N N 109.931 0.400 1 615 53 67 LEU H H 8.072 0.020 1 616 53 67 LEU HA H 4.665 0.020 1 617 53 67 LEU HB2 H 1.381 0.020 1 618 53 67 LEU HB3 H 1.451 0.020 1 619 53 67 LEU HG H 1.348 0.020 1 620 53 67 LEU HD1 H 0.824 0.020 2 621 53 67 LEU HD2 H 0.788 0.020 2 622 53 67 LEU C C 175.849 0.400 1 623 53 67 LEU CA C 52.898 0.400 1 624 53 67 LEU CB C 45.944 0.400 1 625 53 67 LEU CG C 26.363 0.400 1 626 53 67 LEU CD1 C 26.314 0.400 1 627 53 67 LEU CD2 C 22.480 0.400 1 628 53 67 LEU N N 119.090 0.400 1 629 54 68 SER H H 8.528 0.020 1 630 54 68 SER HA H 4.729 0.020 1 631 54 68 SER HB2 H 3.780 0.020 1 632 54 68 SER HB3 H 3.939 0.020 1 633 54 68 SER C C 175.812 0.400 1 634 54 68 SER CA C 56.303 0.400 1 635 54 68 SER CB C 64.421 0.400 1 636 54 68 SER N N 114.717 0.400 1 637 55 69 MET H H 9.001 0.020 1 638 55 69 MET HA H 4.308 0.020 1 639 55 69 MET HB2 H 2.132 0.020 1 640 55 69 MET HB3 H 2.737 0.020 1 641 55 69 MET HG2 H 2.709 0.020 2 642 55 69 MET HG3 H 2.709 0.020 2 643 55 69 MET HE H 2.059 0.020 1 644 55 69 MET C C 177.479 0.400 1 645 55 69 MET CA C 57.852 0.400 1 646 55 69 MET CB C 32.631 0.400 1 647 55 69 MET CG C 32.925 0.400 1 648 55 69 MET CE C 17.004 0.400 1 649 55 69 MET N N 126.367 0.400 1 650 56 70 ARG H H 8.044 0.020 1 651 56 70 ARG HA H 4.269 0.020 1 652 56 70 ARG HB2 H 1.781 0.020 1 653 56 70 ARG HB3 H 1.887 0.020 1 654 56 70 ARG HG2 H 1.650 0.020 2 655 56 70 ARG HG3 H 1.650 0.020 2 656 56 70 ARG HD2 H 3.199 0.020 2 657 56 70 ARG HD3 H 3.199 0.020 2 658 56 70 ARG HE H 7.231 0.020 1 659 56 70 ARG C C 177.454 0.400 1 660 56 70 ARG CA C 57.480 0.400 1 661 56 70 ARG CB C 30.111 0.400 1 662 56 70 ARG CG C 27.285 0.400 1 663 56 70 ARG CD C 43.059 0.400 1 664 56 70 ARG N N 114.267 0.400 1 665 56 70 ARG NE N 84.973 0.400 1 666 57 71 GLN H H 7.825 0.020 1 667 57 71 GLN HA H 4.440 0.020 1 668 57 71 GLN HB2 H 2.342 0.020 1 669 57 71 GLN HB3 H 2.189 0.020 1 670 57 71 GLN HG2 H 2.396 0.020 1 671 57 71 GLN HG3 H 2.317 0.020 1 672 57 71 GLN HE21 H 7.589 0.020 1 673 57 71 GLN HE22 H 6.937 0.020 1 674 57 71 GLN C C 175.187 0.400 1 675 57 71 GLN CA C 55.887 0.400 1 676 57 71 GLN CB C 31.048 0.400 1 677 57 71 GLN CG C 34.753 0.400 1 678 57 71 GLN N N 115.692 0.400 1 679 57 71 GLN NE2 N 112.023 0.400 1 680 58 72 ILE H H 7.330 0.020 1 681 58 72 ILE HA H 4.967 0.020 1 682 58 72 ILE HB H 1.640 0.020 1 683 58 72 ILE HG12 H 1.191 0.020 1 684 58 72 ILE HG13 H 1.143 0.020 1 685 58 72 ILE HG2 H 0.620 0.020 1 686 58 72 ILE HD1 H 0.695 0.020 1 687 58 72 ILE C C 174.254 0.400 1 688 58 72 ILE CA C 58.963 0.400 1 689 58 72 ILE CB C 41.220 0.400 1 690 58 72 ILE CG1 C 25.489 0.400 1 691 58 72 ILE CG2 C 19.142 0.400 1 692 58 72 ILE CD1 C 14.627 0.400 1 693 58 72 ILE N N 115.269 0.400 1 694 59 73 ARG H H 8.481 0.020 1 695 59 73 ARG HA H 4.615 0.020 1 696 59 73 ARG HB2 H 1.721 0.020 2 697 59 73 ARG HB3 H 1.335 0.020 2 698 59 73 ARG HG2 H 1.445 0.020 2 699 59 73 ARG HG3 H 1.497 0.020 2 700 59 73 ARG HD2 H 3.142 0.020 2 701 59 73 ARG HD3 H 3.256 0.020 2 702 59 73 ARG HE H 7.377 0.020 1 703 59 73 ARG C C 173.710 0.400 1 704 59 73 ARG CA C 53.767 0.400 1 705 59 73 ARG CB C 33.272 0.400 1 706 59 73 ARG CG C 26.797 0.400 1 707 59 73 ARG CD C 43.224 0.400 1 708 59 73 ARG N N 121.193 0.400 1 709 59 73 ARG NE N 84.011 0.400 1 710 60 74 PHE H H 9.077 0.020 1 711 60 74 PHE HA H 5.312 0.020 1 712 60 74 PHE HB2 H 2.854 0.020 1 713 60 74 PHE HB3 H 2.592 0.020 1 714 60 74 PHE HD1 H 7.047 0.020 1 715 60 74 PHE HD2 H 7.047 0.020 1 716 60 74 PHE HE1 H 6.842 0.020 1 717 60 74 PHE HE2 H 6.842 0.020 1 718 60 74 PHE HZ H 7.222 0.020 1 719 60 74 PHE C C 176.008 0.400 1 720 60 74 PHE CA C 56.197 0.400 1 721 60 74 PHE CB C 41.686 0.400 1 722 60 74 PHE CD1 C 132.271 0.400 1 723 60 74 PHE CD2 C 132.271 0.400 1 724 60 74 PHE CE1 C 130.732 0.400 1 725 60 74 PHE CE2 C 130.732 0.400 1 726 60 74 PHE CZ C 130.886 0.400 1 727 60 74 PHE N N 120.143 0.400 1 728 61 75 ARG H H 9.557 0.020 1 729 61 75 ARG HA H 5.215 0.020 1 730 61 75 ARG HB2 H 1.531 0.020 1 731 61 75 ARG HB3 H 1.719 0.020 1 732 61 75 ARG HG2 H 1.273 0.020 1 733 61 75 ARG HG3 H 1.402 0.020 1 734 61 75 ARG HD2 H 2.670 0.020 1 735 61 75 ARG HD3 H 2.708 0.020 1 736 61 75 ARG HE H 7.167 0.020 1 737 61 75 ARG C C 173.746 0.400 1 738 61 75 ARG CA C 54.878 0.400 1 739 61 75 ARG CB C 35.959 0.400 1 740 61 75 ARG CG C 27.791 0.400 1 741 61 75 ARG CD C 43.619 0.400 1 742 61 75 ARG N N 121.905 0.400 1 743 61 75 ARG NE N 83.640 0.400 1 744 62 76 PHE H H 8.993 0.020 1 745 62 76 PHE HA H 5.322 0.020 1 746 62 76 PHE HB2 H 2.936 0.020 1 747 62 76 PHE HB3 H 2.832 0.020 1 748 62 76 PHE HD1 H 7.347 0.020 1 749 62 76 PHE HD2 H 7.347 0.020 1 750 62 76 PHE HE1 H 7.277 0.020 1 751 62 76 PHE HE2 H 7.277 0.020 1 752 62 76 PHE HZ H 7.346 0.020 1 753 62 76 PHE C C 175.229 0.400 1 754 62 76 PHE CA C 55.932 0.400 1 755 62 76 PHE CB C 41.890 0.400 1 756 62 76 PHE CD1 C 131.795 0.400 1 757 62 76 PHE CD2 C 131.795 0.400 1 758 62 76 PHE CE1 C 131.658 0.400 1 759 62 76 PHE CE2 C 131.684 0.400 1 760 62 76 PHE CZ C 131.038 0.400 1 761 62 76 PHE N N 120.262 0.400 1 762 63 77 ASP H H 9.496 0.020 1 763 63 77 ASP HA H 4.010 0.020 1 764 63 77 ASP HB2 H 2.613 0.020 1 765 63 77 ASP HB3 H 1.413 0.020 1 766 63 77 ASP C C 175.892 0.400 1 767 63 77 ASP CA C 54.508 0.400 1 768 63 77 ASP CB C 39.233 0.400 1 769 63 77 ASP N N 132.180 0.400 1 770 64 78 GLY H H 8.722 0.020 1 771 64 78 GLY HA2 H 3.460 0.020 1 772 64 78 GLY HA3 H 4.129 0.020 1 773 64 78 GLY C C 173.980 0.400 1 774 64 78 GLY CA C 45.237 0.400 1 775 64 78 GLY N N 102.559 0.400 1 776 65 79 GLN H H 7.878 0.020 1 777 65 79 GLN HA H 4.904 0.020 1 778 65 79 GLN HB2 H 2.045 0.020 2 779 65 79 GLN HB3 H 2.184 0.020 2 780 65 79 GLN HG2 H 2.396 0.020 1 781 65 79 GLN HG3 H 2.326 0.020 1 782 65 79 GLN HE21 H 7.554 0.020 1 783 65 79 GLN HE22 H 6.923 0.020 1 784 65 79 GLN C C 173.282 0.400 1 785 65 79 GLN CA C 52.237 0.400 1 786 65 79 GLN CB C 30.021 0.400 1 787 65 79 GLN CG C 32.987 0.400 1 788 65 79 GLN N N 120.799 0.400 1 789 65 79 GLN NE2 N 112.576 0.400 1 790 66 80 PRO HA H 4.691 0.020 1 791 66 80 PRO HB2 H 2.327 0.020 1 792 66 80 PRO HB3 H 1.949 0.020 1 793 66 80 PRO HG2 H 1.916 0.020 1 794 66 80 PRO HG3 H 2.172 0.020 1 795 66 80 PRO HD2 H 3.835 0.020 1 796 66 80 PRO HD3 H 3.743 0.020 1 797 66 80 PRO C C 176.295 0.400 1 798 66 80 PRO CA C 63.299 0.400 1 799 66 80 PRO CB C 32.410 0.400 1 800 66 80 PRO CG C 27.723 0.400 1 801 66 80 PRO CD C 50.873 0.400 1 802 67 81 ILE H H 7.914 0.020 1 803 67 81 ILE HA H 4.399 0.020 1 804 67 81 ILE HB H 1.654 0.020 1 805 67 81 ILE HG12 H 0.841 0.020 1 806 67 81 ILE HG13 H 1.367 0.020 1 807 67 81 ILE HG2 H 0.849 0.020 1 808 67 81 ILE HD1 H 0.624 0.020 1 809 67 81 ILE C C 175.006 0.400 1 810 67 81 ILE CA C 60.322 0.400 1 811 67 81 ILE CB C 40.314 0.400 1 812 67 81 ILE CG1 C 26.817 0.400 1 813 67 81 ILE CG2 C 19.510 0.400 1 814 67 81 ILE CD1 C 15.068 0.400 1 815 67 81 ILE N N 119.571 0.400 1 816 68 82 ASN H H 9.208 0.020 1 817 68 82 ASN HA H 4.976 0.020 1 818 68 82 ASN HB2 H 2.609 0.020 1 819 68 82 ASN HB3 H 2.774 0.020 1 820 68 82 ASN HD21 H 6.979 0.020 1 821 68 82 ASN HD22 H 7.997 0.020 1 822 68 82 ASN C C 175.971 0.400 1 823 68 82 ASN CA C 51.994 0.400 1 824 68 82 ASN CB C 41.074 0.400 1 825 68 82 ASN N N 123.953 0.400 1 826 68 82 ASN ND2 N 116.635 0.400 1 827 69 83 GLU H H 9.077 0.020 1 828 69 83 GLU HA H 3.741 0.020 1 829 69 83 GLU HB2 H 1.972 0.020 1 830 69 83 GLU HB3 H 2.027 0.020 1 831 69 83 GLU HG2 H 2.235 0.020 1 832 69 83 GLU HG3 H 2.319 0.020 1 833 69 83 GLU C C 175.838 0.400 1 834 69 83 GLU CA C 59.799 0.400 1 835 69 83 GLU CB C 30.629 0.400 1 836 69 83 GLU CG C 37.611 0.400 1 837 69 83 GLU N N 120.143 0.400 1 838 70 84 THR H H 7.237 0.020 1 839 70 84 THR HA H 4.158 0.020 1 840 70 84 THR HB H 4.472 0.020 1 841 70 84 THR HG2 H 1.189 0.020 1 842 70 84 THR C C 175.613 0.400 1 843 70 84 THR CA C 61.574 0.400 1 844 70 84 THR CB C 69.309 0.400 1 845 70 84 THR CG2 C 21.942 0.400 1 846 70 84 THR N N 102.126 0.400 1 847 71 85 ASP H H 7.545 0.020 1 848 71 85 ASP HA H 4.723 0.020 1 849 71 85 ASP HB2 H 2.872 0.020 1 850 71 85 ASP HB3 H 2.415 0.020 1 851 71 85 ASP C C 175.050 0.400 1 852 71 85 ASP CA C 55.242 0.400 1 853 71 85 ASP CB C 42.034 0.400 1 854 71 85 ASP N N 123.257 0.400 1 855 72 86 THR H H 7.416 0.020 1 856 72 86 THR HA H 5.040 0.020 1 857 72 86 THR HB H 4.408 0.020 1 858 72 86 THR HG2 H 0.961 0.020 1 859 72 86 THR C C 173.366 0.400 1 860 72 86 THR CA C 57.480 0.400 1 861 72 86 THR CB C 69.394 0.400 1 862 72 86 THR CG2 C 21.141 0.400 1 863 72 86 THR N N 108.703 0.400 1 864 73 87 PRO HA H 4.207 0.020 1 865 73 87 PRO HB2 H 2.079 0.020 1 866 73 87 PRO HB3 H 1.786 0.020 1 867 73 87 PRO HG2 H 1.585 0.020 1 868 73 87 PRO HG3 H 2.014 0.020 1 869 73 87 PRO HD2 H 3.839 0.020 2 870 73 87 PRO HD3 H 3.839 0.020 2 871 73 87 PRO C C 178.772 0.400 1 872 73 87 PRO CA C 65.600 0.400 1 873 73 87 PRO CB C 32.155 0.400 1 874 73 87 PRO CG C 27.913 0.400 1 875 73 87 PRO CD C 51.202 0.400 1 876 74 88 ALA H H 8.296 0.020 1 877 74 88 ALA HA H 4.028 0.020 1 878 74 88 ALA HB H 0.987 0.020 1 879 74 88 ALA C C 181.479 0.400 1 880 74 88 ALA CA C 54.630 0.400 1 881 74 88 ALA CB C 18.428 0.400 1 882 74 88 ALA N N 116.924 0.400 1 883 75 89 GLN H H 7.978 0.020 1 884 75 89 GLN HA H 3.989 0.020 1 885 75 89 GLN HB2 H 2.121 0.020 2 886 75 89 GLN HB3 H 2.289 0.020 2 887 75 89 GLN HG2 H 2.438 0.020 2 888 75 89 GLN HG3 H 2.438 0.020 2 889 75 89 GLN HE21 H 6.775 0.020 2 890 75 89 GLN HE22 H 7.477 0.020 2 891 75 89 GLN C C 177.971 0.400 1 892 75 89 GLN CA C 58.460 0.400 1 893 75 89 GLN CB C 28.722 0.400 1 894 75 89 GLN CG C 33.702 0.400 1 895 75 89 GLN N N 120.198 0.400 1 896 75 89 GLN NE2 N 110.459 0.400 1 897 76 90 LEU H H 7.407 0.020 1 898 76 90 LEU HA H 4.327 0.020 1 899 76 90 LEU HB2 H 1.568 0.020 2 900 76 90 LEU HB3 H 1.650 0.020 2 901 76 90 LEU HG H 1.676 0.020 1 902 76 90 LEU HD1 H 0.778 0.020 2 903 76 90 LEU HD2 H 0.867 0.020 2 904 76 90 LEU C C 174.709 0.400 1 905 76 90 LEU CA C 54.373 0.400 1 906 76 90 LEU CB C 42.176 0.400 1 907 76 90 LEU CG C 27.438 0.400 1 908 76 90 LEU CD1 C 26.256 0.400 1 909 76 90 LEU CD2 C 22.174 0.400 1 910 76 90 LEU N N 116.933 0.400 1 911 77 91 GLU H H 7.692 0.020 1 912 77 91 GLU HA H 3.802 0.020 1 913 77 91 GLU HB2 H 2.136 0.020 2 914 77 91 GLU HB3 H 2.272 0.020 2 915 77 91 GLU HG2 H 2.129 0.020 2 916 77 91 GLU HG3 H 2.129 0.020 2 917 77 91 GLU C C 176.036 0.400 1 918 77 91 GLU CA C 57.246 0.400 1 919 77 91 GLU CB C 26.480 0.400 1 920 77 91 GLU CG C 36.772 0.400 1 921 77 91 GLU N N 114.084 0.400 1 922 78 92 MET H H 7.794 0.020 1 923 78 92 MET HA H 4.210 0.020 1 924 78 92 MET HB2 H 1.741 0.020 1 925 78 92 MET HB3 H 1.257 0.020 1 926 78 92 MET HG2 H 1.261 0.020 1 927 78 92 MET HG3 H 2.128 0.020 1 928 78 92 MET HE H 1.153 0.020 1 929 78 92 MET C C 175.182 0.400 1 930 78 92 MET CA C 56.863 0.400 1 931 78 92 MET CB C 34.776 0.400 1 932 78 92 MET CG C 33.514 0.400 1 933 78 92 MET CE C 18.440 0.400 1 934 78 92 MET N N 116.523 0.400 1 935 79 93 GLU H H 9.387 0.020 1 936 79 93 GLU HA H 4.491 0.020 1 937 79 93 GLU HB2 H 1.756 0.020 2 938 79 93 GLU HB3 H 2.064 0.020 2 939 79 93 GLU HG2 H 2.195 0.020 2 940 79 93 GLU HG3 H 2.302 0.020 2 941 79 93 GLU C C 174.576 0.400 1 942 79 93 GLU CA C 53.549 0.400 1 943 79 93 GLU CB C 33.202 0.400 1 944 79 93 GLU CG C 35.807 0.400 1 945 79 93 GLU N N 121.947 0.400 1 946 80 94 ASP H H 8.471 0.020 1 947 80 94 ASP HA H 4.526 0.020 1 948 80 94 ASP HB2 H 2.634 0.020 2 949 80 94 ASP HB3 H 2.634 0.020 2 950 80 94 ASP C C 177.424 0.400 1 951 80 94 ASP CA C 56.902 0.400 1 952 80 94 ASP CB C 41.911 0.400 1 953 80 94 ASP N N 118.098 0.400 1 954 81 95 GLU H H 9.510 0.020 1 955 81 95 GLU HA H 3.713 0.020 1 956 81 95 GLU HB2 H 2.218 0.020 2 957 81 95 GLU HB3 H 2.426 0.020 2 958 81 95 GLU HG2 H 2.274 0.020 1 959 81 95 GLU HG3 H 2.048 0.020 1 960 81 95 GLU C C 175.549 0.400 1 961 81 95 GLU CA C 58.291 0.400 1 962 81 95 GLU CB C 26.258 0.400 1 963 81 95 GLU CG C 36.120 0.400 1 964 81 95 GLU N N 116.425 0.400 1 965 82 96 ASP H H 8.025 0.020 1 966 82 96 ASP HA H 4.866 0.020 1 967 82 96 ASP HB2 H 2.947 0.020 2 968 82 96 ASP HB3 H 2.661 0.020 2 969 82 96 ASP C C 174.496 0.400 1 970 82 96 ASP CA C 55.881 0.400 1 971 82 96 ASP CB C 42.038 0.400 1 972 82 96 ASP N N 120.671 0.400 1 973 83 97 THR H H 8.430 0.020 1 974 83 97 THR HA H 5.183 0.020 1 975 83 97 THR HB H 3.927 0.020 1 976 83 97 THR HG2 H 1.061 0.020 1 977 83 97 THR C C 174.030 0.400 1 978 83 97 THR CA C 62.228 0.400 1 979 83 97 THR CB C 71.495 0.400 1 980 83 97 THR CG2 C 22.457 0.400 1 981 83 97 THR N N 113.661 0.400 1 982 84 98 ILE H H 9.469 0.020 1 983 84 98 ILE HA H 4.548 0.020 1 984 84 98 ILE HB H 1.747 0.020 1 985 84 98 ILE HG12 H 0.784 0.020 1 986 84 98 ILE HG13 H 1.610 0.020 1 987 84 98 ILE HG2 H 0.938 0.020 1 988 84 98 ILE HD1 H 0.569 0.020 1 989 84 98 ILE C C 173.653 0.400 1 990 84 98 ILE CA C 60.477 0.400 1 991 84 98 ILE CB C 40.992 0.400 1 992 84 98 ILE CG1 C 28.150 0.400 1 993 84 98 ILE CG2 C 18.572 0.400 1 994 84 98 ILE CD1 C 14.726 0.400 1 995 84 98 ILE N N 127.249 0.400 1 996 85 99 ASP H H 9.018 0.020 1 997 85 99 ASP HA H 5.306 0.020 1 998 85 99 ASP HB2 H 2.498 0.020 2 999 85 99 ASP HB3 H 2.498 0.020 2 1000 85 99 ASP C C 174.862 0.400 1 1001 85 99 ASP CA C 54.132 0.400 1 1002 85 99 ASP CB C 44.907 0.400 1 1003 85 99 ASP N N 126.432 0.400 1 1004 86 100 VAL H H 7.797 0.020 1 1005 86 100 VAL HA H 4.692 0.020 1 1006 86 100 VAL HB H 1.468 0.020 1 1007 86 100 VAL HG1 H 0.451 0.020 2 1008 86 100 VAL HG2 H 0.289 0.020 2 1009 86 100 VAL C C 174.851 0.400 1 1010 86 100 VAL CA C 60.109 0.400 1 1011 86 100 VAL CB C 34.234 0.400 1 1012 86 100 VAL CG1 C 21.566 0.400 1 1013 86 100 VAL CG2 C 21.960 0.400 1 1014 86 100 VAL N N 118.699 0.400 1 1015 87 101 PHE H H 8.671 0.020 1 1016 87 101 PHE HA H 4.696 0.020 1 1017 87 101 PHE HB2 H 2.959 0.020 1 1018 87 101 PHE HB3 H 2.661 0.020 1 1019 87 101 PHE HD1 H 6.992 0.020 1 1020 87 101 PHE HD2 H 6.992 0.020 1 1021 87 101 PHE HE1 H 7.107 0.020 1 1022 87 101 PHE HE2 H 7.107 0.020 1 1023 87 101 PHE HZ H 7.170 0.020 1 1024 87 101 PHE C C 174.190 0.400 1 1025 87 101 PHE CA C 56.195 0.400 1 1026 87 101 PHE CB C 42.049 0.400 1 1027 87 101 PHE CD1 C 131.817 0.400 1 1028 87 101 PHE CD2 C 131.817 0.400 1 1029 87 101 PHE CE1 C 131.008 0.400 1 1030 87 101 PHE CE2 C 131.388 0.400 1 1031 87 101 PHE CZ C 129.683 0.400 1 1032 87 101 PHE N N 124.649 0.400 1 1033 88 102 GLN H H 8.655 0.020 1 1034 88 102 GLN HA H 4.624 0.020 1 1035 88 102 GLN HB2 H 1.925 0.020 1 1036 88 102 GLN HB3 H 2.078 0.020 1 1037 88 102 GLN HG2 H 2.279 0.020 2 1038 88 102 GLN HG3 H 2.315 0.020 2 1039 88 102 GLN HE21 H 6.764 0.020 2 1040 88 102 GLN HE22 H 7.468 0.020 2 1041 88 102 GLN C C 175.350 0.400 1 1042 88 102 GLN CA C 55.415 0.400 1 1043 88 102 GLN CB C 29.947 0.400 1 1044 88 102 GLN CG C 34.087 0.400 1 1045 88 102 GLN N N 121.567 0.400 1 1046 88 102 GLN NE2 N 111.238 0.400 1 1047 89 103 GLN H H 8.347 0.020 1 1048 89 103 GLN HA H 4.313 0.020 1 1049 89 103 GLN HB2 H 1.864 0.020 2 1050 89 103 GLN HB3 H 1.939 0.020 2 1051 89 103 GLN HG2 H 2.218 0.020 2 1052 89 103 GLN HG3 H 2.218 0.020 2 1053 89 103 GLN HE21 H 7.385 0.020 2 1054 89 103 GLN HE22 H 6.821 0.020 2 1055 89 103 GLN C C 175.364 0.400 1 1056 89 103 GLN CA C 55.713 0.400 1 1057 89 103 GLN CB C 29.759 0.400 1 1058 89 103 GLN CG C 33.565 0.400 1 1059 89 103 GLN N N 123.164 0.400 1 1060 89 103 GLN NE2 N 111.881 0.400 1 1061 90 104 GLN H H 8.705 0.020 1 1062 90 104 GLN HA H 4.255 0.020 1 1063 90 104 GLN HB2 H 1.991 0.020 2 1064 90 104 GLN HB3 H 1.991 0.020 2 1065 90 104 GLN HG2 H 2.364 0.020 2 1066 90 104 GLN HG3 H 2.364 0.020 2 1067 90 104 GLN HE21 H 7.566 0.020 2 1068 90 104 GLN HE22 H 6.863 0.020 2 1069 90 104 GLN C C 176.156 0.400 1 1070 90 104 GLN CA C 56.220 0.400 1 1071 90 104 GLN CB C 29.587 0.400 1 1072 90 104 GLN CG C 33.744 0.400 1 1073 90 104 GLN N N 123.131 0.400 1 1074 90 104 GLN NE2 N 112.791 0.400 1 1075 91 105 THR H H 8.359 0.020 1 1076 91 105 THR HA H 4.355 0.020 1 1077 91 105 THR HB H 4.228 0.020 1 1078 91 105 THR HG2 H 1.183 0.020 1 1079 91 105 THR C C 174.980 0.400 1 1080 91 105 THR CA C 62.013 0.400 1 1081 91 105 THR CB C 69.846 0.400 1 1082 91 105 THR CG2 C 21.499 0.400 1 1083 91 105 THR N N 115.767 0.400 1 1084 92 106 GLY H H 8.527 0.020 1 1085 92 106 GLY HA2 H 3.985 0.020 2 1086 92 106 GLY HA3 H 3.985 0.020 2 1087 92 106 GLY C C 173.616 0.400 1 1088 92 106 GLY CA C 45.293 0.400 1 1089 92 106 GLY N N 111.903 0.400 1 1090 93 107 GLY H H 8.035 0.020 1 1091 93 107 GLY HA2 H 3.727 0.020 2 1092 93 107 GLY HA3 H 3.727 0.020 2 1093 93 107 GLY C C 179.138 0.400 1 1094 93 107 GLY CA C 45.971 0.400 1 1095 93 107 GLY N N 115.292 0.400 1 stop_ save_