data_36007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF LYS33 ACETYLATED HUMAN SUMO2 ; _BMRB_accession_number 36007 _BMRB_flat_file_name bmr36007.str _Entry_type original _Submission_date 2016-06-19 _Accession_date 2016-07-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik M. T. . 2 Naik N. . . 3 Shih H. . . 4 Huang T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 581 "13C chemical shifts" 399 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-05 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25576 'SOLUTION STRUCTURE OF HUMAN SUMO1' 25577 'SOLUTION STRUCTURE OF HUMAN SUMO2' 36000 'SOLUTION STRUCTURE OF LYS37 ACETYLATED HUMAN SUMO1' 36006 'SOLUTION STRUCTURE OF LYS42 ACETYLATED HUMAN SUMO2' 36008 'SOLUTION STRUCTURE OF LYS39 ACETYLATED HUMAN SUMO1' stop_ _Original_release_date 2016-07-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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 M. T. . 2 Naik N. . . 3 Shih H. . . 4 Huang T. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Small ubiquitin-related modifier 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Small ubiquitin-related modifier 2' _Molecular_mass 12283.632 _Mol_thiol_state 'all free' _Details ; Lys33 acetylated mature SMALL UBIQUITIN-RELATED MODIFIER 2 (SUMO2) Residues 1-14 (MGSSHHHHHHSQDP) represent a non-native purification tag. These residues were neither assigned nor included in structure calculation. ; ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MGSSHHHHHHSQDPMADEKP KEGVKTENNDHINLKVAGQD GSVVQFXIKRHTPLSKLMKA YCERQGLSMRQIRFRFDGQP INETDTPAQLEMEDEDTIDV FQQQTGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . GLY 3 . SER 4 . SER 5 . HIS 6 . HIS 7 . HIS 8 . HIS 9 . HIS 10 . HIS 11 . SER 12 . GLN 13 . ASP 14 . 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 ALY 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 . save_ ###################### # Polymer residues # ###################### save_chem_comp_ALY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N(6)-ACETYLLYSINE _BMRB_code ALY _PDB_code ALY _Standard_residue_derivative . _Molecular_mass 188.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OH OH O . 0 . ? CH CH C . 0 . ? CH3 CH3 C . 0 . ? NZ NZ N . 0 . ? CE CE C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? HZ HZ H . 0 . ? HE3 HE3 H . 0 . ? HE2 HE2 H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HCA HCA H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OH CH ? ? SING CH CH3 ? ? SING CH NZ ? ? SING CH3 HH31 ? ? SING CH3 HH32 ? ? SING CH3 HH33 ? ? SING NZ CE ? ? SING NZ HZ ? ? SING CE CD ? ? SING CE HE3 ? ? SING CE HE2 ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB CA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CA N ? ? SING CA C ? ? SING CA HCA ? ? SING N H ? ? SING N H2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'SUMO2, SMT3B, SMT3H2' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $entity_1 'recombinant technology' . . . BL21(DE3) pCDFDuet-1 PCDFDUET-1 ; PLASMID PCDF PYLT-1 WITH SUMO INSERT WITH K33STOP MUTATION (WITH AMBER CODON) AND PACKRS-3 AS DESCRIBED IN NEUMANN ET AL., MOL CELL, 36, 153, 2009 ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM SUMO2 K33Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' $entity_1 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1 mM SUMO2 K33Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' $entity_1 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'filamentous virus' _Details ; 1 mM SUMO2 K33Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 10 mg/mL Pf1 phage, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'Pf1 phage' 10 mg/mL 'natural abundance' $entity_1 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 1 mM SUMO2 K33Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' $entity_1 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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 $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH- TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HBHACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACONH' _Sample_label $sample_1 save_ save_2D-HBCBCGCDHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-HBCBCGCDHD _Sample_label $sample_1 save_ save_2D-HBCBCGCDCEHE_12 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-HBCBCGCDCEHE _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_1 save_ save_2D_NOESY_F1_FILTERED_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY F1 FILTERED' _Sample_label $sample_1 save_ save_2D_NOESY_F2_FILTERED_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY F2 FILTERED' _Sample_label $sample_1 save_ save_2D_NOESY_F1/F2_FILTERED_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY F1/F2 FILTERED' _Sample_label $sample_1 save_ save_2D_TOCSY_F1/F2_FILTERED_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY F1/F2 FILTERED' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 0.05 pH pressure 1 . atm temperature 290 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_1 _Saveframe_category assigned_chemical_shifts _Details 'Tolerance values used in automated NOESY assignments.' loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 8.473 0.020 1 2 1 15 MET HA H 4.426 0.020 1 3 1 15 MET HB2 H 1.979 0.020 1 4 1 15 MET HB3 H 2.081 0.020 1 5 1 15 MET HG2 H 2.487 0.020 2 6 1 15 MET HG3 H 2.615 0.020 2 7 1 15 MET HE H 2.066 0.020 1 8 1 15 MET C C 176.415 0.400 1 9 1 15 MET CA C 55.242 0.400 1 10 1 15 MET CB C 32.992 0.400 1 11 1 15 MET CG C 32.224 0.400 1 12 1 15 MET CE C 17.003 0.400 1 13 1 15 MET N N 118.808 0.400 1 14 2 16 ALA H H 8.014 0.020 1 15 2 16 ALA HA H 4.216 0.020 1 16 2 16 ALA HB H 1.375 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 19.297 0.400 1 20 2 16 ALA N N 124.331 0.400 1 21 3 17 ASP H H 8.247 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 119.200 0.400 1 29 4 18 GLU H H 8.207 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 121.056 0.400 1 40 5 19 LYS H H 8.325 0.020 1 41 5 19 LYS HA H 4.393 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 CA C 53.870 0.400 1 51 5 19 LYS CB C 32.221 0.400 1 52 5 19 LYS CG C 24.815 0.400 1 53 5 19 LYS CD C 29.096 0.400 1 54 5 19 LYS CE C 42.202 0.400 1 55 5 19 LYS N N 123.959 0.400 1 56 6 20 PRO HA H 4.386 0.020 1 57 6 20 PRO HB2 H 1.828 0.020 1 58 6 20 PRO HB3 H 2.255 0.020 1 59 6 20 PRO HG2 H 1.983 0.020 2 60 6 20 PRO HG3 H 1.983 0.020 2 61 6 20 PRO HD2 H 3.589 0.020 2 62 6 20 PRO HD3 H 3.793 0.020 2 63 6 20 PRO C C 176.951 0.400 1 64 6 20 PRO CA C 63.640 0.400 1 65 6 20 PRO CB C 32.022 0.400 1 66 6 20 PRO CG C 27.380 0.400 1 67 6 20 PRO CD C 50.676 0.400 1 68 7 21 LYS H H 8.536 0.020 1 69 7 21 LYS HA H 4.222 0.020 1 70 7 21 LYS HB2 H 1.720 0.020 1 71 7 21 LYS HB3 H 1.795 0.020 1 72 7 21 LYS HG2 H 1.454 0.020 2 73 7 21 LYS HG3 H 1.454 0.020 2 74 7 21 LYS HD2 H 1.645 0.020 2 75 7 21 LYS HD3 H 1.645 0.020 2 76 7 21 LYS HE2 H 2.947 0.020 2 77 7 21 LYS HE3 H 2.947 0.020 2 78 7 21 LYS C C 176.743 0.400 1 79 7 21 LYS CA C 56.395 0.400 1 80 7 21 LYS CB C 32.923 0.400 1 81 7 21 LYS CG C 24.778 0.400 1 82 7 21 LYS CD C 28.995 0.400 1 83 7 21 LYS CE C 42.155 0.400 1 84 7 21 LYS N N 122.486 0.400 1 85 8 22 GLU H H 8.498 0.020 1 86 8 22 GLU HA H 4.228 0.020 1 87 8 22 GLU HB2 H 1.906 0.020 2 88 8 22 GLU HB3 H 1.906 0.020 2 89 8 22 GLU HG2 H 2.205 0.020 2 90 8 22 GLU HG3 H 2.205 0.020 2 91 8 22 GLU C C 176.850 0.400 1 92 8 22 GLU CA C 56.473 0.400 1 93 8 22 GLU CB C 30.307 0.400 1 94 8 22 GLU CG C 36.233 0.400 1 95 8 22 GLU N N 122.135 0.400 1 96 9 23 GLY H H 8.482 0.020 1 97 9 23 GLY HA2 H 3.938 0.020 2 98 9 23 GLY HA3 H 3.938 0.020 2 99 9 23 GLY C C 173.897 0.400 1 100 9 23 GLY CA C 45.253 0.400 1 101 9 23 GLY N N 110.379 0.400 1 102 10 24 VAL H H 7.992 0.020 1 103 10 24 VAL HA H 4.075 0.020 1 104 10 24 VAL HB H 2.022 0.020 1 105 10 24 VAL HG1 H 0.893 0.020 2 106 10 24 VAL HG2 H 0.893 0.020 2 107 10 24 VAL C C 176.228 0.400 1 108 10 24 VAL CA C 62.306 0.400 1 109 10 24 VAL CB C 32.727 0.400 1 110 10 24 VAL CG1 C 21.162 0.400 1 111 10 24 VAL CG2 C 20.624 0.400 1 112 10 24 VAL N N 119.653 0.400 1 113 11 25 LYS H H 8.546 0.020 1 114 11 25 LYS HA H 4.396 0.020 1 115 11 25 LYS HB2 H 1.811 0.020 2 116 11 25 LYS HB3 H 1.730 0.020 2 117 11 25 LYS HG2 H 1.381 0.020 2 118 11 25 LYS HG3 H 1.381 0.020 2 119 11 25 LYS HD2 H 1.645 0.020 2 120 11 25 LYS HD3 H 1.645 0.020 2 121 11 25 LYS HE2 H 2.936 0.020 2 122 11 25 LYS HE3 H 2.936 0.020 2 123 11 25 LYS C C 176.694 0.400 1 124 11 25 LYS CA C 56.177 0.400 1 125 11 25 LYS CB C 32.958 0.400 1 126 11 25 LYS CG C 24.766 0.400 1 127 11 25 LYS CD C 28.912 0.400 1 128 11 25 LYS CE C 42.155 0.400 1 129 11 25 LYS N N 126.021 0.400 1 130 12 26 THR H H 8.277 0.020 1 131 12 26 THR HA H 4.273 0.020 1 132 12 26 THR HB H 4.172 0.020 1 133 12 26 THR HG2 H 1.151 0.020 1 134 12 26 THR C C 174.495 0.400 1 135 12 26 THR CA C 61.926 0.400 1 136 12 26 THR CB C 69.748 0.400 1 137 12 26 THR CG2 C 21.642 0.400 1 138 12 26 THR N N 116.497 0.400 1 139 13 27 GLU H H 8.529 0.020 1 140 13 27 GLU HA H 4.260 0.020 1 141 13 27 GLU HB2 H 1.893 0.020 2 142 13 27 GLU HB3 H 1.893 0.020 2 143 13 27 GLU HG2 H 2.231 0.020 2 144 13 27 GLU HG3 H 2.231 0.020 2 145 13 27 GLU C C 175.984 0.400 1 146 13 27 GLU CA C 56.475 0.400 1 147 13 27 GLU CB C 30.476 0.400 1 148 13 27 GLU CG C 36.167 0.400 1 149 13 27 GLU N N 123.237 0.400 1 150 14 28 ASN H H 8.543 0.020 1 151 14 28 ASN HA H 4.904 0.020 1 152 14 28 ASN HB2 H 2.637 0.020 2 153 14 28 ASN HB3 H 2.877 0.020 2 154 14 28 ASN HD21 H 7.014 0.020 1 155 14 28 ASN HD22 H 7.556 0.020 1 156 14 28 ASN C C 174.762 0.400 1 157 14 28 ASN CA C 52.850 0.400 1 158 14 28 ASN CB C 38.801 0.400 1 159 14 28 ASN N N 119.988 0.400 1 160 14 28 ASN ND2 N 112.029 0.400 1 161 15 29 ASN H H 8.643 0.020 1 162 15 29 ASN HA H 4.648 0.020 1 163 15 29 ASN HB2 H 2.797 0.020 2 164 15 29 ASN HB3 H 2.797 0.020 2 165 15 29 ASN HD21 H 7.662 0.020 2 166 15 29 ASN HD22 H 6.935 0.020 2 167 15 29 ASN C C 174.866 0.400 1 168 15 29 ASN CA C 53.461 0.400 1 169 15 29 ASN CB C 39.025 0.400 1 170 15 29 ASN N N 120.387 0.400 1 171 15 29 ASN ND2 N 113.322 0.400 1 172 16 30 ASP H H 8.401 0.020 1 173 16 30 ASP HA H 4.560 0.020 1 174 16 30 ASP HB2 H 2.640 0.020 2 175 16 30 ASP HB3 H 2.640 0.020 2 176 16 30 ASP C C 175.853 0.400 1 177 16 30 ASP CA C 54.473 0.400 1 178 16 30 ASP CB C 40.958 0.400 1 179 16 30 ASP N N 119.987 0.400 1 180 17 31 HIS H H 8.179 0.020 1 181 17 31 HIS HA H 4.895 0.020 1 182 17 31 HIS HB2 H 2.873 0.020 1 183 17 31 HIS HB3 H 2.761 0.020 1 184 17 31 HIS HD2 H 6.568 0.020 1 185 17 31 HIS HE1 H 7.842 0.020 1 186 17 31 HIS C C 174.564 0.400 1 187 17 31 HIS CA C 56.975 0.400 1 188 17 31 HIS CB C 31.860 0.400 1 189 17 31 HIS CD2 C 121.973 0.400 1 190 17 31 HIS CE1 C 138.362 0.400 1 191 17 31 HIS N N 117.044 0.400 1 192 18 32 ILE H H 9.126 0.020 1 193 18 32 ILE HA H 4.605 0.020 1 194 18 32 ILE HB H 1.575 0.020 1 195 18 32 ILE HG12 H 0.855 0.020 1 196 18 32 ILE HG13 H 1.304 0.020 1 197 18 32 ILE HG2 H 0.706 0.020 1 198 18 32 ILE HD1 H 0.454 0.020 1 199 18 32 ILE C C 172.637 0.400 1 200 18 32 ILE CA C 59.722 0.400 1 201 18 32 ILE CB C 42.318 0.400 1 202 18 32 ILE CG1 C 26.395 0.400 1 203 18 32 ILE CG2 C 16.826 0.400 1 204 18 32 ILE CD1 C 14.499 0.400 1 205 18 32 ILE N N 117.438 0.400 1 206 19 33 ASN H H 9.003 0.020 1 207 19 33 ASN HA H 5.473 0.020 1 208 19 33 ASN HB2 H 2.680 0.020 2 209 19 33 ASN HB3 H 2.496 0.020 2 210 19 33 ASN HD21 H 6.768 0.020 1 211 19 33 ASN HD22 H 8.081 0.020 1 212 19 33 ASN C C 174.654 0.400 1 213 19 33 ASN CA C 52.246 0.400 1 214 19 33 ASN CB C 40.273 0.400 1 215 19 33 ASN N N 122.506 0.400 1 216 19 33 ASN ND2 N 114.950 0.400 1 217 20 34 LEU H H 9.052 0.020 1 218 20 34 LEU HA H 5.074 0.020 1 219 20 34 LEU HB2 H 1.393 0.020 1 220 20 34 LEU HB3 H 1.182 0.020 1 221 20 34 LEU HG H 1.388 0.020 1 222 20 34 LEU HD1 H 0.618 0.020 2 223 20 34 LEU HD2 H 0.821 0.020 2 224 20 34 LEU C C 175.659 0.400 1 225 20 34 LEU CA C 52.931 0.400 1 226 20 34 LEU CB C 46.812 0.400 1 227 20 34 LEU CG C 27.075 0.400 1 228 20 34 LEU CD1 C 26.652 0.400 1 229 20 34 LEU CD2 C 24.370 0.400 1 230 20 34 LEU N N 123.253 0.400 1 231 21 35 LYS H H 8.630 0.020 1 232 21 35 LYS HA H 4.895 0.020 1 233 21 35 LYS HB2 H 1.897 0.020 1 234 21 35 LYS HB3 H 1.511 0.020 1 235 21 35 LYS HG2 H 1.211 0.020 1 236 21 35 LYS HG3 H 1.241 0.020 1 237 21 35 LYS HD2 H 1.552 0.020 2 238 21 35 LYS HD3 H 1.552 0.020 2 239 21 35 LYS HE2 H 2.826 0.020 1 240 21 35 LYS HE3 H 2.870 0.020 1 241 21 35 LYS C C 175.198 0.400 1 242 21 35 LYS CA C 55.053 0.400 1 243 21 35 LYS CB C 34.531 0.400 1 244 21 35 LYS CG C 25.823 0.400 1 245 21 35 LYS CD C 29.229 0.400 1 246 21 35 LYS CE C 42.031 0.400 1 247 21 35 LYS N N 120.514 0.400 1 248 22 36 VAL H H 9.187 0.020 1 249 22 36 VAL HA H 4.901 0.020 1 250 22 36 VAL HB H 1.998 0.020 1 251 22 36 VAL HG1 H 0.040 0.020 2 252 22 36 VAL HG2 H 0.730 0.020 2 253 22 36 VAL C C 175.453 0.400 1 254 22 36 VAL CA C 61.254 0.400 1 255 22 36 VAL CB C 32.552 0.400 1 256 22 36 VAL CG1 C 22.480 0.400 1 257 22 36 VAL CG2 C 21.740 0.400 1 258 22 36 VAL N N 121.527 0.400 1 259 23 37 ALA H H 9.297 0.020 1 260 23 37 ALA HA H 5.258 0.020 1 261 23 37 ALA HB H 1.385 0.020 1 262 23 37 ALA C C 176.934 0.400 1 263 23 37 ALA CA C 50.791 0.400 1 264 23 37 ALA CB C 21.095 0.400 1 265 23 37 ALA N N 133.025 0.400 1 266 24 38 GLY H H 8.621 0.020 1 267 24 38 GLY HA2 H 4.561 0.020 2 268 24 38 GLY HA3 H 3.761 0.020 2 269 24 38 GLY C C 175.915 0.400 1 270 24 38 GLY CA C 43.819 0.400 1 271 24 38 GLY N N 109.931 0.400 1 272 25 39 GLN H H 9.026 0.020 1 273 25 39 GLN HA H 4.149 0.020 1 274 25 39 GLN HB2 H 2.201 0.020 2 275 25 39 GLN HB3 H 2.034 0.020 2 276 25 39 GLN HG2 H 2.429 0.020 2 277 25 39 GLN HG3 H 2.429 0.020 2 278 25 39 GLN HE21 H 7.626 0.020 2 279 25 39 GLN HE22 H 7.022 0.020 2 280 25 39 GLN C C 175.932 0.400 1 281 25 39 GLN CA C 57.766 0.400 1 282 25 39 GLN CB C 28.745 0.400 1 283 25 39 GLN CG C 34.777 0.400 1 284 25 39 GLN N N 120.797 0.400 1 285 25 39 GLN NE2 N 114.266 0.400 1 286 26 40 ASP H H 8.289 0.020 1 287 26 40 ASP HA H 4.499 0.020 1 288 26 40 ASP HB2 H 3.037 0.020 2 289 26 40 ASP HB3 H 2.648 0.020 2 290 26 40 ASP C C 176.858 0.400 1 291 26 40 ASP CA C 53.123 0.400 1 292 26 40 ASP CB C 40.072 0.400 1 293 26 40 ASP N N 116.964 0.400 1 294 27 41 GLY H H 7.899 0.020 1 295 27 41 GLY HA2 H 4.280 0.020 1 296 27 41 GLY HA3 H 3.720 0.020 1 297 27 41 GLY C C 174.270 0.400 1 298 27 41 GLY CA C 45.261 0.400 1 299 27 41 GLY N N 108.391 0.400 1 300 28 42 SER H H 8.019 0.020 1 301 28 42 SER HA H 4.343 0.020 1 302 28 42 SER HB2 H 3.847 0.020 2 303 28 42 SER HB3 H 3.907 0.020 2 304 28 42 SER C C 174.488 0.400 1 305 28 42 SER CA C 58.546 0.400 1 306 28 42 SER CB C 63.794 0.400 1 307 28 42 SER N N 116.952 0.400 1 308 29 43 VAL H H 8.598 0.020 1 309 29 43 VAL HA H 4.957 0.020 1 310 29 43 VAL HB H 1.924 0.020 1 311 29 43 VAL HG1 H 0.823 0.020 2 312 29 43 VAL HG2 H 0.896 0.020 2 313 29 43 VAL C C 175.460 0.400 1 314 29 43 VAL CA C 61.973 0.400 1 315 29 43 VAL CB C 35.084 0.400 1 316 29 43 VAL CG1 C 21.868 0.400 1 317 29 43 VAL CG2 C 21.162 0.400 1 318 29 43 VAL N N 122.591 0.400 1 319 30 44 VAL H H 8.616 0.020 1 320 30 44 VAL HA H 4.341 0.020 1 321 30 44 VAL HB H 2.063 0.020 1 322 30 44 VAL HG1 H 0.767 0.020 2 323 30 44 VAL HG2 H 1.048 0.020 2 324 30 44 VAL C C 174.278 0.400 1 325 30 44 VAL CA C 60.953 0.400 1 326 30 44 VAL CB C 34.786 0.400 1 327 30 44 VAL CG1 C 22.673 0.400 1 328 30 44 VAL CG2 C 21.496 0.400 1 329 30 44 VAL N N 127.288 0.400 1 330 31 45 GLN H H 8.504 0.020 1 331 31 45 GLN HA H 5.187 0.020 1 332 31 45 GLN HB2 H 2.044 0.020 1 333 31 45 GLN HB3 H 1.818 0.020 1 334 31 45 GLN HG2 H 2.179 0.020 1 335 31 45 GLN HG3 H 2.119 0.020 1 336 31 45 GLN HE21 H 6.925 0.020 1 337 31 45 GLN HE22 H 7.422 0.020 1 338 31 45 GLN C C 174.809 0.400 1 339 31 45 GLN CA C 55.144 0.400 1 340 31 45 GLN CB C 31.136 0.400 1 341 31 45 GLN CG C 34.659 0.400 1 342 31 45 GLN N N 125.377 0.400 1 343 31 45 GLN NE2 N 111.887 0.400 1 344 32 46 PHE H H 9.101 0.020 1 345 32 46 PHE HA H 4.689 0.020 1 346 32 46 PHE HB2 H 2.952 0.020 1 347 32 46 PHE HB3 H 2.509 0.020 1 348 32 46 PHE HD1 H 7.066 0.020 1 349 32 46 PHE HD2 H 7.066 0.020 1 350 32 46 PHE HE1 H 7.192 0.020 1 351 32 46 PHE HE2 H 7.192 0.020 1 352 32 46 PHE HZ H 7.221 0.020 1 353 32 46 PHE CA C 57.460 0.400 1 354 32 46 PHE CB C 44.805 0.400 1 355 32 46 PHE CD1 C 133.333 0.400 1 356 32 46 PHE CD2 C 132.114 0.400 1 357 32 46 PHE CE1 C 132.202 0.400 1 358 32 46 PHE CE2 C 132.202 0.400 1 359 32 46 PHE CZ C 129.596 0.400 1 360 32 46 PHE N N 121.123 0.400 1 361 33 47 ALY H H 8.454 0.020 1 362 33 47 ALY HB2 H 1.597 0.020 2 363 33 47 ALY HB3 H 1.597 0.020 2 364 33 47 ALY HD2 H 1.220 0.020 2 365 33 47 ALY HD3 H 1.220 0.020 2 366 33 47 ALY HE2 H 2.804 0.020 2 367 33 47 ALY HE3 H 2.804 0.020 2 368 33 47 ALY HG2 H 1.071 0.020 2 369 33 47 ALY HG3 H 1.071 0.020 2 370 33 47 ALY HH31 H 1.786 0.020 1 371 33 47 ALY HH32 H 1.786 0.020 1 372 33 47 ALY HH33 H 1.786 0.020 1 373 33 47 ALY HZ H 7.710 0.020 1 374 34 48 ILE H H 9.007 0.020 1 375 34 48 ILE HA H 4.845 0.020 1 376 34 48 ILE HB H 1.802 0.020 1 377 34 48 ILE HG12 H 1.450 0.020 1 378 34 48 ILE HG13 H 1.305 0.020 1 379 34 48 ILE HG2 H 0.759 0.020 1 380 34 48 ILE HD1 H 0.675 0.020 1 381 34 48 ILE C C 173.602 0.400 1 382 34 48 ILE CA C 59.350 0.400 1 383 34 48 ILE CB C 42.444 0.400 1 384 34 48 ILE CG1 C 26.622 0.400 1 385 34 48 ILE CG2 C 16.559 0.400 1 386 34 48 ILE CD1 C 14.436 0.400 1 387 34 48 ILE N N 123.000 0.400 1 388 35 49 LYS H H 8.278 0.020 1 389 35 49 LYS HA H 4.455 0.020 1 390 35 49 LYS HB2 H 1.725 0.020 1 391 35 49 LYS HB3 H 1.789 0.020 1 392 35 49 LYS HG2 H 1.179 0.020 2 393 35 49 LYS HG3 H 0.697 0.020 2 394 35 49 LYS HD2 H 1.496 0.020 2 395 35 49 LYS HD3 H 1.496 0.020 2 396 35 49 LYS HE2 H 2.825 0.020 2 397 35 49 LYS HE3 H 2.858 0.020 2 398 35 49 LYS C C 178.547 0.400 1 399 35 49 LYS CA C 56.901 0.400 1 400 35 49 LYS CB C 32.287 0.400 1 401 35 49 LYS CG C 25.989 0.400 1 402 35 49 LYS CD C 29.324 0.400 1 403 35 49 LYS CE C 42.031 0.400 1 404 35 49 LYS N N 123.649 0.400 1 405 36 50 ARG H H 8.139 0.020 1 406 36 50 ARG HA H 3.585 0.020 1 407 36 50 ARG HB2 H 1.257 0.020 1 408 36 50 ARG HB3 H 1.460 0.020 1 409 36 50 ARG HG2 H 1.520 0.020 1 410 36 50 ARG HG3 H 1.452 0.020 1 411 36 50 ARG HD2 H 3.143 0.020 1 412 36 50 ARG HD3 H 3.240 0.020 1 413 36 50 ARG HE H 7.297 0.020 1 414 36 50 ARG C C 175.738 0.400 1 415 36 50 ARG CA C 59.753 0.400 1 416 36 50 ARG CB C 29.821 0.400 1 417 36 50 ARG CG C 30.082 0.400 1 418 36 50 ARG CD C 42.977 0.400 1 419 36 50 ARG N N 118.145 0.400 1 420 36 50 ARG NE N 83.953 0.400 1 421 37 51 HIS H H 7.828 0.020 1 422 37 51 HIS HA H 4.770 0.020 1 423 37 51 HIS HB2 H 3.369 0.020 1 424 37 51 HIS HB3 H 2.890 0.020 1 425 37 51 HIS HD2 H 7.085 0.020 1 426 37 51 HIS HE1 H 7.798 0.020 1 427 37 51 HIS C C 174.645 0.400 1 428 37 51 HIS CA C 55.295 0.400 1 429 37 51 HIS CB C 29.484 0.400 1 430 37 51 HIS CD2 C 120.000 0.400 1 431 37 51 HIS CE1 C 137.956 0.400 1 432 37 51 HIS N N 111.533 0.400 1 433 38 52 THR H H 7.404 0.020 1 434 38 52 THR HA H 4.535 0.020 1 435 38 52 THR HB H 4.071 0.020 1 436 38 52 THR HG2 H 1.404 0.020 1 437 38 52 THR CA C 60.631 0.400 1 438 38 52 THR CB C 70.640 0.400 1 439 38 52 THR CG2 C 21.631 0.400 1 440 38 52 THR N N 121.300 0.400 1 441 39 53 PRO HA H 4.236 0.020 1 442 39 53 PRO HB2 H 2.278 0.020 1 443 39 53 PRO HB3 H 2.037 0.020 1 444 39 53 PRO HG2 H 1.912 0.020 1 445 39 53 PRO HG3 H 2.096 0.020 1 446 39 53 PRO HD2 H 3.964 0.020 1 447 39 53 PRO HD3 H 3.671 0.020 1 448 39 53 PRO C C 178.368 0.400 1 449 39 53 PRO CA C 62.728 0.400 1 450 39 53 PRO CB C 32.187 0.400 1 451 39 53 PRO CG C 28.011 0.400 1 452 39 53 PRO CD C 51.120 0.400 1 453 40 54 LEU H H 9.049 0.020 1 454 40 54 LEU HA H 3.763 0.020 1 455 40 54 LEU HB2 H 1.673 0.020 1 456 40 54 LEU HB3 H 1.026 0.020 1 457 40 54 LEU HG H 1.486 0.020 1 458 40 54 LEU HD1 H 0.542 0.020 2 459 40 54 LEU HD2 H 0.586 0.020 2 460 40 54 LEU C C 177.273 0.400 1 461 40 54 LEU CA C 57.410 0.400 1 462 40 54 LEU CB C 41.663 0.400 1 463 40 54 LEU CG C 29.171 0.400 1 464 40 54 LEU CD1 C 26.572 0.400 1 465 40 54 LEU CD2 C 24.673 0.400 1 466 40 54 LEU N N 122.684 0.400 1 467 41 55 SER H H 8.352 0.020 1 468 41 55 SER HA H 3.918 0.020 1 469 41 55 SER C C 175.944 0.400 1 470 41 55 SER CA C 62.098 0.400 1 471 41 55 SER N N 115.534 0.400 1 472 42 56 LYS H H 7.708 0.020 1 473 42 56 LYS HA H 3.944 0.020 1 474 42 56 LYS HB2 H 1.724 0.020 2 475 42 56 LYS HB3 H 1.863 0.020 2 476 42 56 LYS HG2 H 1.397 0.020 1 477 42 56 LYS HG3 H 1.518 0.020 1 478 42 56 LYS HD2 H 1.669 0.020 2 479 42 56 LYS HD3 H 1.669 0.020 2 480 42 56 LYS HE2 H 2.975 0.020 2 481 42 56 LYS HE3 H 2.975 0.020 2 482 42 56 LYS C C 179.104 0.400 1 483 42 56 LYS CA C 59.789 0.400 1 484 42 56 LYS CB C 32.204 0.400 1 485 42 56 LYS CG C 25.336 0.400 1 486 42 56 LYS CD C 29.052 0.400 1 487 42 56 LYS CE C 42.109 0.400 1 488 42 56 LYS N N 119.415 0.400 1 489 43 57 LEU H H 6.992 0.020 1 490 43 57 LEU HA H 3.572 0.020 1 491 43 57 LEU HB2 H 1.356 0.020 1 492 43 57 LEU HB3 H 1.415 0.020 1 493 43 57 LEU HG H 0.642 0.020 1 494 43 57 LEU HD1 H 0.144 0.020 2 495 43 57 LEU HD2 H 0.357 0.020 2 496 43 57 LEU C C 177.280 0.400 1 497 43 57 LEU CA C 58.020 0.400 1 498 43 57 LEU CB C 42.117 0.400 1 499 43 57 LEU CG C 26.396 0.400 1 500 43 57 LEU CD1 C 24.036 0.400 1 501 43 57 LEU CD2 C 27.579 0.400 1 502 43 57 LEU N N 122.138 0.400 1 503 44 58 MET H H 8.264 0.020 1 504 44 58 MET HA H 3.252 0.020 1 505 44 58 MET HB2 H 1.660 0.020 2 506 44 58 MET HB3 H 1.660 0.020 2 507 44 58 MET HG2 H 0.219 0.020 2 508 44 58 MET HG3 H 1.839 0.020 2 509 44 58 MET HE H 1.453 0.020 1 510 44 58 MET C C 177.469 0.400 1 511 44 58 MET CA C 59.631 0.400 1 512 44 58 MET CB C 32.771 0.400 1 513 44 58 MET CG C 31.469 0.400 1 514 44 58 MET CE C 17.585 0.400 1 515 44 58 MET N N 119.120 0.400 1 516 45 59 LYS H H 8.258 0.020 1 517 45 59 LYS HA H 3.972 0.020 1 518 45 59 LYS HB2 H 1.819 0.020 2 519 45 59 LYS HB3 H 1.819 0.020 2 520 45 59 LYS HG2 H 1.382 0.020 2 521 45 59 LYS HG3 H 1.541 0.020 2 522 45 59 LYS HD2 H 1.635 0.020 2 523 45 59 LYS HD3 H 1.635 0.020 2 524 45 59 LYS HE2 H 2.939 0.020 2 525 45 59 LYS HE3 H 2.939 0.020 2 526 45 59 LYS C C 178.790 0.400 1 527 45 59 LYS CA C 59.871 0.400 1 528 45 59 LYS CB C 32.637 0.400 1 529 45 59 LYS CG C 25.716 0.400 1 530 45 59 LYS CD C 29.341 0.400 1 531 45 59 LYS CE C 42.155 0.400 1 532 45 59 LYS N N 118.660 0.400 1 533 46 60 ALA H H 7.548 0.020 1 534 46 60 ALA HA H 4.233 0.020 1 535 46 60 ALA HB H 1.522 0.020 1 536 46 60 ALA C C 180.792 0.400 1 537 46 60 ALA CA C 55.038 0.400 1 538 46 60 ALA CB C 18.464 0.400 1 539 46 60 ALA N N 121.845 0.400 1 540 47 61 TYR H H 8.849 0.020 1 541 47 61 TYR HA H 4.076 0.020 1 542 47 61 TYR HB2 H 3.275 0.020 1 543 47 61 TYR HB3 H 3.021 0.020 1 544 47 61 TYR HD1 H 7.066 0.020 1 545 47 61 TYR HD2 H 7.066 0.020 1 546 47 61 TYR HE1 H 6.642 0.020 1 547 47 61 TYR HE2 H 6.642 0.020 1 548 47 61 TYR C C 176.899 0.400 1 549 47 61 TYR CA C 63.029 0.400 1 550 47 61 TYR CB C 38.267 0.400 1 551 47 61 TYR CD1 C 131.890 0.400 1 552 47 61 TYR CE1 C 118.741 0.400 1 553 47 61 TYR CE2 C 118.741 0.400 1 554 47 61 TYR N N 120.283 0.400 1 555 48 62 CYS H H 8.372 0.020 1 556 48 62 CYS HA H 3.755 0.020 1 557 48 62 CYS HB2 H 3.088 0.020 2 558 48 62 CYS HB3 H 3.169 0.020 2 559 48 62 CYS C C 177.235 0.400 1 560 48 62 CYS CA C 65.799 0.400 1 561 48 62 CYS CB C 26.117 0.400 1 562 48 62 CYS N N 117.156 0.400 1 563 49 63 GLU H H 8.301 0.020 1 564 49 63 GLU HA H 4.057 0.020 1 565 49 63 GLU HB2 H 2.134 0.020 1 566 49 63 GLU HB3 H 2.051 0.020 1 567 49 63 GLU HG2 H 2.238 0.020 1 568 49 63 GLU HG3 H 2.432 0.020 1 569 49 63 GLU C C 179.265 0.400 1 570 49 63 GLU CA C 59.169 0.400 1 571 49 63 GLU CB C 29.547 0.400 1 572 49 63 GLU CG C 36.433 0.400 1 573 49 63 GLU N N 118.790 0.400 1 574 50 64 ARG H H 8.027 0.020 1 575 50 64 ARG HA H 4.058 0.020 1 576 50 64 ARG HB2 H 1.909 0.020 1 577 50 64 ARG HB3 H 1.989 0.020 1 578 50 64 ARG HG2 H 1.771 0.020 2 579 50 64 ARG HG3 H 1.771 0.020 2 580 50 64 ARG HD2 H 3.119 0.020 1 581 50 64 ARG HD3 H 3.170 0.020 1 582 50 64 ARG C C 178.097 0.400 1 583 50 64 ARG CA C 58.720 0.400 1 584 50 64 ARG CB C 30.096 0.400 1 585 50 64 ARG CG C 26.915 0.400 1 586 50 64 ARG CD C 43.553 0.400 1 587 50 64 ARG N N 119.650 0.400 1 588 51 65 GLN H H 7.761 0.020 1 589 51 65 GLN HA H 4.251 0.020 1 590 51 65 GLN HB2 H 1.355 0.020 1 591 51 65 GLN HB3 H 1.986 0.020 1 592 51 65 GLN HG2 H 1.632 0.020 2 593 51 65 GLN HG3 H 1.632 0.020 2 594 51 65 GLN HE21 H 6.725 0.020 1 595 51 65 GLN HE22 H 6.779 0.020 1 596 51 65 GLN C C 176.189 0.400 1 597 51 65 GLN CA C 54.707 0.400 1 598 51 65 GLN CB C 30.476 0.400 1 599 51 65 GLN CG C 33.597 0.400 1 600 51 65 GLN N N 112.565 0.400 1 601 51 65 GLN NE2 N 109.400 0.400 1 602 52 66 GLY H H 7.721 0.020 1 603 52 66 GLY HA2 H 3.901 0.020 2 604 52 66 GLY HA3 H 3.901 0.020 2 605 52 66 GLY C C 174.548 0.400 1 606 52 66 GLY CA C 46.776 0.400 1 607 52 66 GLY N N 109.932 0.400 1 608 53 67 LEU H H 8.074 0.020 1 609 53 67 LEU HA H 4.665 0.020 1 610 53 67 LEU HB2 H 1.377 0.020 1 611 53 67 LEU HB3 H 1.462 0.020 1 612 53 67 LEU HG H 1.348 0.020 1 613 53 67 LEU HD1 H 0.824 0.020 2 614 53 67 LEU HD2 H 0.786 0.020 2 615 53 67 LEU C C 175.849 0.400 1 616 53 67 LEU CA C 52.898 0.400 1 617 53 67 LEU CB C 45.954 0.400 1 618 53 67 LEU CG C 26.363 0.400 1 619 53 67 LEU CD1 C 26.314 0.400 1 620 53 67 LEU CD2 C 22.570 0.400 1 621 53 67 LEU N N 119.103 0.400 1 622 54 68 SER H H 8.531 0.020 1 623 54 68 SER HA H 4.729 0.020 1 624 54 68 SER HB2 H 3.785 0.020 2 625 54 68 SER HB3 H 3.944 0.020 2 626 54 68 SER C C 175.812 0.400 1 627 54 68 SER CA C 56.303 0.400 1 628 54 68 SER CB C 64.406 0.400 1 629 54 68 SER N N 114.717 0.400 1 630 55 69 MET H H 9.001 0.020 1 631 55 69 MET HA H 4.308 0.020 1 632 55 69 MET HB2 H 2.132 0.020 1 633 55 69 MET HB3 H 2.740 0.020 1 634 55 69 MET HG2 H 2.716 0.020 2 635 55 69 MET HG3 H 2.716 0.020 2 636 55 69 MET HE H 2.066 0.020 1 637 55 69 MET C C 177.502 0.400 1 638 55 69 MET CA C 57.852 0.400 1 639 55 69 MET CB C 32.846 0.400 1 640 55 69 MET CG C 32.919 0.400 1 641 55 69 MET CE C 17.003 0.400 1 642 55 69 MET N N 126.367 0.400 1 643 56 70 ARG H H 8.040 0.020 1 644 56 70 ARG HA H 4.269 0.020 1 645 56 70 ARG HB2 H 1.785 0.020 1 646 56 70 ARG HB3 H 1.887 0.020 1 647 56 70 ARG HG2 H 1.655 0.020 2 648 56 70 ARG HG3 H 1.655 0.020 2 649 56 70 ARG HD2 H 3.199 0.020 2 650 56 70 ARG HD3 H 3.199 0.020 2 651 56 70 ARG HE H 7.232 0.020 1 652 56 70 ARG C C 177.456 0.400 1 653 56 70 ARG CA C 57.480 0.400 1 654 56 70 ARG CB C 30.101 0.400 1 655 56 70 ARG CG C 27.277 0.400 1 656 56 70 ARG CD C 43.059 0.400 1 657 56 70 ARG N N 114.302 0.400 1 658 56 70 ARG NE N 84.993 0.400 1 659 57 71 GLN H H 7.828 0.020 1 660 57 71 GLN HA H 4.446 0.020 1 661 57 71 GLN HB2 H 2.346 0.020 1 662 57 71 GLN HB3 H 2.188 0.020 1 663 57 71 GLN HG2 H 2.396 0.020 1 664 57 71 GLN HG3 H 2.317 0.020 1 665 57 71 GLN HE21 H 7.593 0.020 1 666 57 71 GLN HE22 H 6.937 0.020 1 667 57 71 GLN C C 175.197 0.400 1 668 57 71 GLN CA C 55.907 0.400 1 669 57 71 GLN CB C 31.068 0.400 1 670 57 71 GLN CG C 34.753 0.400 1 671 57 71 GLN N N 115.700 0.400 1 672 57 71 GLN NE2 N 112.018 0.400 1 673 58 72 ILE H H 7.330 0.020 1 674 58 72 ILE HA H 4.971 0.020 1 675 58 72 ILE HB H 1.645 0.020 1 676 58 72 ILE HG12 H 1.191 0.020 1 677 58 72 ILE HG13 H 1.150 0.020 1 678 58 72 ILE HG2 H 0.625 0.020 1 679 58 72 ILE HD1 H 0.695 0.020 1 680 58 72 ILE C C 174.254 0.400 1 681 58 72 ILE CA C 58.971 0.400 1 682 58 72 ILE CB C 41.224 0.400 1 683 58 72 ILE CG1 C 25.523 0.400 1 684 58 72 ILE CG2 C 19.143 0.400 1 685 58 72 ILE CD1 C 14.627 0.400 1 686 58 72 ILE N N 115.260 0.400 1 687 59 73 ARG H H 8.483 0.020 1 688 59 73 ARG HA H 4.615 0.020 1 689 59 73 ARG HB2 H 1.721 0.020 1 690 59 73 ARG HB3 H 1.335 0.020 1 691 59 73 ARG HG2 H 1.445 0.020 1 692 59 73 ARG HG3 H 1.497 0.020 1 693 59 73 ARG HD2 H 3.142 0.020 1 694 59 73 ARG HD3 H 3.256 0.020 1 695 59 73 ARG HE H 7.381 0.020 1 696 59 73 ARG C C 173.705 0.400 1 697 59 73 ARG CA C 53.767 0.400 1 698 59 73 ARG CB C 33.286 0.400 1 699 59 73 ARG CG C 26.797 0.400 1 700 59 73 ARG CD C 43.224 0.400 1 701 59 73 ARG N N 121.192 0.400 1 702 59 73 ARG NE N 84.002 0.400 1 703 60 74 PHE H H 9.077 0.020 1 704 60 74 PHE HA H 5.323 0.020 1 705 60 74 PHE HB2 H 2.854 0.020 1 706 60 74 PHE HB3 H 2.592 0.020 1 707 60 74 PHE HD1 H 7.064 0.020 1 708 60 74 PHE HD2 H 7.064 0.020 1 709 60 74 PHE HE1 H 6.845 0.020 1 710 60 74 PHE HE2 H 6.845 0.020 1 711 60 74 PHE HZ H 7.225 0.020 1 712 60 74 PHE C C 176.042 0.400 1 713 60 74 PHE CA C 56.254 0.400 1 714 60 74 PHE CB C 41.686 0.400 1 715 60 74 PHE CD1 C 133.333 0.400 1 716 60 74 PHE CD2 C 132.271 0.400 1 717 60 74 PHE CE1 C 130.719 0.400 1 718 60 74 PHE CE2 C 130.732 0.400 1 719 60 74 PHE CZ C 130.869 0.400 1 720 60 74 PHE N N 120.136 0.400 1 721 61 75 ARG H H 9.558 0.020 1 722 61 75 ARG HA H 5.215 0.020 1 723 61 75 ARG HB2 H 1.538 0.020 1 724 61 75 ARG HB3 H 1.722 0.020 1 725 61 75 ARG HG2 H 1.277 0.020 1 726 61 75 ARG HG3 H 1.406 0.020 1 727 61 75 ARG HD2 H 2.674 0.020 1 728 61 75 ARG HD3 H 2.715 0.020 1 729 61 75 ARG HE H 7.166 0.020 1 730 61 75 ARG C C 173.746 0.400 1 731 61 75 ARG CA C 54.878 0.400 1 732 61 75 ARG CB C 35.965 0.400 1 733 61 75 ARG CG C 27.760 0.400 1 734 61 75 ARG CD C 43.636 0.400 1 735 61 75 ARG N N 121.901 0.400 1 736 61 75 ARG NE N 83.642 0.400 1 737 62 76 PHE H H 8.996 0.020 1 738 62 76 PHE HA H 5.335 0.020 1 739 62 76 PHE HB2 H 2.936 0.020 1 740 62 76 PHE HB3 H 2.832 0.020 1 741 62 76 PHE HD1 H 7.347 0.020 1 742 62 76 PHE HD2 H 7.347 0.020 1 743 62 76 PHE HE1 H 7.299 0.020 1 744 62 76 PHE HE2 H 7.299 0.020 1 745 62 76 PHE HZ H 7.340 0.020 1 746 62 76 PHE C C 175.249 0.400 1 747 62 76 PHE CA C 55.882 0.400 1 748 62 76 PHE CB C 41.890 0.400 1 749 62 76 PHE CD1 C 131.805 0.400 1 750 62 76 PHE CD2 C 131.795 0.400 1 751 62 76 PHE CE1 C 131.515 0.400 1 752 62 76 PHE CE2 C 131.541 0.400 1 753 62 76 PHE CZ C 131.078 0.400 1 754 62 76 PHE N N 120.280 0.400 1 755 63 77 ASP H H 9.499 0.020 1 756 63 77 ASP HA H 4.010 0.020 1 757 63 77 ASP HB2 H 2.613 0.020 1 758 63 77 ASP HB3 H 1.416 0.020 1 759 63 77 ASP C C 175.892 0.400 1 760 63 77 ASP CA C 54.508 0.400 1 761 63 77 ASP CB C 39.221 0.400 1 762 63 77 ASP N N 132.174 0.400 1 763 64 78 GLY H H 8.724 0.020 1 764 64 78 GLY HA2 H 3.465 0.020 1 765 64 78 GLY HA3 H 4.134 0.020 1 766 64 78 GLY C C 173.994 0.400 1 767 64 78 GLY CA C 45.262 0.400 1 768 64 78 GLY N N 102.553 0.400 1 769 65 79 GLN H H 7.880 0.020 1 770 65 79 GLN HA H 4.904 0.020 1 771 65 79 GLN HB2 H 2.055 0.020 1 772 65 79 GLN HB3 H 2.194 0.020 1 773 65 79 GLN HG2 H 2.334 0.020 2 774 65 79 GLN HG3 H 2.405 0.020 2 775 65 79 GLN HE21 H 7.558 0.020 1 776 65 79 GLN HE22 H 6.923 0.020 1 777 65 79 GLN CA C 52.237 0.400 1 778 65 79 GLN CB C 30.312 0.400 1 779 65 79 GLN CG C 32.987 0.400 1 780 65 79 GLN N N 120.790 0.400 1 781 65 79 GLN NE2 N 112.583 0.400 1 782 66 80 PRO HA H 4.698 0.020 1 783 66 80 PRO HB2 H 2.342 0.020 1 784 66 80 PRO HB3 H 1.949 0.020 1 785 66 80 PRO HG2 H 1.916 0.020 2 786 66 80 PRO HG3 H 2.178 0.020 2 787 66 80 PRO HD2 H 3.835 0.020 1 788 66 80 PRO HD3 H 3.743 0.020 1 789 66 80 PRO C C 176.336 0.400 1 790 66 80 PRO CA C 63.294 0.400 1 791 66 80 PRO CB C 32.385 0.400 1 792 66 80 PRO CG C 27.724 0.400 1 793 66 80 PRO CD C 50.873 0.400 1 794 67 81 ILE H H 7.920 0.020 1 795 67 81 ILE HA H 4.407 0.020 1 796 67 81 ILE HB H 1.662 0.020 1 797 67 81 ILE HG12 H 0.841 0.020 1 798 67 81 ILE HG13 H 1.367 0.020 1 799 67 81 ILE HG2 H 0.855 0.020 1 800 67 81 ILE HD1 H 0.629 0.020 1 801 67 81 ILE C C 175.006 0.400 1 802 67 81 ILE CA C 60.315 0.400 1 803 67 81 ILE CB C 40.311 0.400 1 804 67 81 ILE CG1 C 26.817 0.400 1 805 67 81 ILE CG2 C 19.510 0.400 1 806 67 81 ILE CD1 C 15.063 0.400 1 807 67 81 ILE N N 119.581 0.400 1 808 68 82 ASN H H 9.212 0.020 1 809 68 82 ASN HA H 4.982 0.020 1 810 68 82 ASN HB2 H 2.609 0.020 1 811 68 82 ASN HB3 H 2.774 0.020 1 812 68 82 ASN HD21 H 6.984 0.020 1 813 68 82 ASN HD22 H 8.003 0.020 1 814 68 82 ASN C C 175.971 0.400 1 815 68 82 ASN CA C 52.007 0.400 1 816 68 82 ASN CB C 41.074 0.400 1 817 68 82 ASN N N 123.956 0.400 1 818 68 82 ASN ND2 N 116.661 0.400 1 819 69 83 GLU H H 9.078 0.020 1 820 69 83 GLU HA H 3.746 0.020 1 821 69 83 GLU HB2 H 1.972 0.020 1 822 69 83 GLU HB3 H 2.027 0.020 1 823 69 83 GLU HG2 H 2.239 0.020 2 824 69 83 GLU HG3 H 2.323 0.020 2 825 69 83 GLU C C 175.876 0.400 1 826 69 83 GLU CA C 59.802 0.400 1 827 69 83 GLU CB C 30.629 0.400 1 828 69 83 GLU CG C 37.614 0.400 1 829 69 83 GLU N N 120.136 0.400 1 830 70 84 THR H H 7.237 0.020 1 831 70 84 THR HA H 4.163 0.020 1 832 70 84 THR HB H 4.479 0.020 1 833 70 84 THR HG2 H 1.199 0.020 1 834 70 84 THR C C 175.634 0.400 1 835 70 84 THR CA C 61.541 0.400 1 836 70 84 THR CB C 69.333 0.400 1 837 70 84 THR CG2 C 21.942 0.400 1 838 70 84 THR N N 102.132 0.400 1 839 71 85 ASP H H 7.548 0.020 1 840 71 85 ASP HA H 4.723 0.020 1 841 71 85 ASP HB2 H 2.872 0.020 1 842 71 85 ASP HB3 H 2.415 0.020 1 843 71 85 ASP C C 175.077 0.400 1 844 71 85 ASP CA C 55.242 0.400 1 845 71 85 ASP CB C 41.983 0.400 1 846 71 85 ASP N N 123.260 0.400 1 847 72 86 THR H H 7.424 0.020 1 848 72 86 THR HA H 5.048 0.020 1 849 72 86 THR HB H 4.420 0.020 1 850 72 86 THR HG2 H 0.896 0.020 1 851 72 86 THR CA C 57.498 0.400 1 852 72 86 THR CB C 69.420 0.400 1 853 72 86 THR CG2 C 21.162 0.400 1 854 72 86 THR N N 108.692 0.400 1 855 73 87 PRO HA H 4.216 0.020 1 856 73 87 PRO HB2 H 2.079 0.020 1 857 73 87 PRO HB3 H 1.786 0.020 1 858 73 87 PRO HG2 H 1.585 0.020 1 859 73 87 PRO HG3 H 2.014 0.020 1 860 73 87 PRO HD2 H 3.819 0.020 2 861 73 87 PRO HD3 H 3.819 0.020 2 862 73 87 PRO C C 178.783 0.400 1 863 73 87 PRO CA C 65.598 0.400 1 864 73 87 PRO CB C 32.155 0.400 1 865 73 87 PRO CG C 27.913 0.400 1 866 73 87 PRO CD C 51.152 0.400 1 867 74 88 ALA H H 8.284 0.020 1 868 74 88 ALA HA H 4.028 0.020 1 869 74 88 ALA HB H 0.980 0.020 1 870 74 88 ALA C C 181.611 0.400 1 871 74 88 ALA CA C 54.630 0.400 1 872 74 88 ALA CB C 18.413 0.400 1 873 74 88 ALA N N 116.924 0.400 1 874 75 89 GLN H H 7.982 0.020 1 875 75 89 GLN HA H 3.995 0.020 1 876 75 89 GLN HB2 H 2.133 0.020 1 877 75 89 GLN HB3 H 2.294 0.020 1 878 75 89 GLN HG2 H 2.446 0.020 2 879 75 89 GLN HG3 H 2.446 0.020 2 880 75 89 GLN HE21 H 6.778 0.020 2 881 75 89 GLN HE22 H 7.483 0.020 2 882 75 89 GLN C C 178.005 0.400 1 883 75 89 GLN CA C 58.450 0.400 1 884 75 89 GLN CB C 28.721 0.400 1 885 75 89 GLN CG C 33.699 0.400 1 886 75 89 GLN N N 120.236 0.400 1 887 75 89 GLN NE2 N 110.489 0.400 1 888 76 90 LEU H H 7.411 0.020 1 889 76 90 LEU HA H 4.329 0.020 1 890 76 90 LEU HB2 H 1.550 0.020 1 891 76 90 LEU HB3 H 1.652 0.020 1 892 76 90 LEU HG H 1.676 0.020 1 893 76 90 LEU HD1 H 0.871 0.020 2 894 76 90 LEU HD2 H 0.778 0.020 2 895 76 90 LEU C C 174.708 0.400 1 896 76 90 LEU CA C 54.428 0.400 1 897 76 90 LEU CB C 42.210 0.400 1 898 76 90 LEU CG C 27.438 0.400 1 899 76 90 LEU CD1 C 22.173 0.400 1 900 76 90 LEU CD2 C 26.256 0.400 1 901 76 90 LEU N N 116.951 0.400 1 902 77 91 GLU H H 7.691 0.020 1 903 77 91 GLU HA H 3.802 0.020 1 904 77 91 GLU HB2 H 2.141 0.020 2 905 77 91 GLU HB3 H 2.288 0.020 2 906 77 91 GLU HG2 H 2.129 0.020 2 907 77 91 GLU HG3 H 2.129 0.020 2 908 77 91 GLU C C 176.036 0.400 1 909 77 91 GLU CA C 57.246 0.400 1 910 77 91 GLU CB C 26.391 0.400 1 911 77 91 GLU CG C 36.772 0.400 1 912 77 91 GLU N N 114.070 0.400 1 913 78 92 MET H H 7.784 0.020 1 914 78 92 MET HA H 4.210 0.020 1 915 78 92 MET HB2 H 1.751 0.020 1 916 78 92 MET HB3 H 1.263 0.020 1 917 78 92 MET HG2 H 1.270 0.020 1 918 78 92 MET HG3 H 2.128 0.020 1 919 78 92 MET HE H 1.154 0.020 1 920 78 92 MET C C 175.190 0.400 1 921 78 92 MET CA C 56.863 0.400 1 922 78 92 MET CB C 34.810 0.400 1 923 78 92 MET CG C 33.534 0.400 1 924 78 92 MET CE C 18.436 0.400 1 925 78 92 MET N N 116.476 0.400 1 926 79 93 GLU H H 9.383 0.020 1 927 79 93 GLU HA H 4.497 0.020 1 928 79 93 GLU HB2 H 1.756 0.020 2 929 79 93 GLU HB3 H 2.064 0.020 2 930 79 93 GLU HG2 H 2.195 0.020 1 931 79 93 GLU HG3 H 2.302 0.020 1 932 79 93 GLU C C 174.576 0.400 1 933 79 93 GLU CA C 53.577 0.400 1 934 79 93 GLU CB C 33.202 0.400 1 935 79 93 GLU CG C 35.807 0.400 1 936 79 93 GLU N N 121.916 0.400 1 937 80 94 ASP H H 8.467 0.020 1 938 80 94 ASP HA H 4.540 0.020 1 939 80 94 ASP HB2 H 2.634 0.020 2 940 80 94 ASP HB3 H 2.634 0.020 2 941 80 94 ASP C C 177.447 0.400 1 942 80 94 ASP CA C 56.907 0.400 1 943 80 94 ASP CB C 41.911 0.400 1 944 80 94 ASP N N 118.156 0.400 1 945 81 95 GLU H H 9.489 0.020 1 946 81 95 GLU HA H 3.694 0.020 1 947 81 95 GLU HB2 H 2.435 0.020 2 948 81 95 GLU HB3 H 2.222 0.020 2 949 81 95 GLU HG2 H 2.274 0.020 2 950 81 95 GLU HG3 H 2.054 0.020 2 951 81 95 GLU C C 175.532 0.400 1 952 81 95 GLU CA C 58.375 0.400 1 953 81 95 GLU CB C 26.369 0.400 1 954 81 95 GLU CG C 36.202 0.400 1 955 81 95 GLU N N 116.365 0.400 1 956 82 96 ASP H H 8.034 0.020 1 957 82 96 ASP HA H 4.869 0.020 1 958 82 96 ASP HB2 H 2.947 0.020 2 959 82 96 ASP HB3 H 2.661 0.020 2 960 82 96 ASP C C 174.496 0.400 1 961 82 96 ASP CA C 55.890 0.400 1 962 82 96 ASP CB C 42.038 0.400 1 963 82 96 ASP N N 120.644 0.400 1 964 83 97 THR H H 8.437 0.020 1 965 83 97 THR HA H 5.185 0.020 1 966 83 97 THR HB H 3.938 0.020 1 967 83 97 THR HG2 H 1.067 0.020 1 968 83 97 THR C C 174.123 0.400 1 969 83 97 THR CA C 62.252 0.400 1 970 83 97 THR CB C 71.493 0.400 1 971 83 97 THR CG2 C 22.467 0.400 1 972 83 97 THR N N 113.692 0.400 1 973 84 98 ILE H H 9.468 0.020 1 974 84 98 ILE HA H 4.548 0.020 1 975 84 98 ILE HB H 1.756 0.020 1 976 84 98 ILE HG12 H 0.790 0.020 1 977 84 98 ILE HG13 H 1.610 0.020 1 978 84 98 ILE HG2 H 0.939 0.020 1 979 84 98 ILE HD1 H 0.573 0.020 1 980 84 98 ILE C C 173.653 0.400 1 981 84 98 ILE CA C 60.477 0.400 1 982 84 98 ILE CB C 40.978 0.400 1 983 84 98 ILE CG1 C 28.154 0.400 1 984 84 98 ILE CG2 C 18.585 0.400 1 985 84 98 ILE CD1 C 14.716 0.400 1 986 84 98 ILE N N 127.253 0.400 1 987 85 99 ASP H H 9.018 0.020 1 988 85 99 ASP HA H 5.316 0.020 1 989 85 99 ASP HB2 H 2.498 0.020 2 990 85 99 ASP HB3 H 2.498 0.020 2 991 85 99 ASP C C 174.867 0.400 1 992 85 99 ASP CA C 54.158 0.400 1 993 85 99 ASP CB C 44.907 0.400 1 994 85 99 ASP N N 126.432 0.400 1 995 86 100 VAL H H 7.804 0.020 1 996 86 100 VAL HA H 4.699 0.020 1 997 86 100 VAL HB H 1.477 0.020 1 998 86 100 VAL HG1 H 0.461 0.020 2 999 86 100 VAL HG2 H 0.298 0.020 2 1000 86 100 VAL C C 174.851 0.400 1 1001 86 100 VAL CA C 60.148 0.400 1 1002 86 100 VAL CB C 34.247 0.400 1 1003 86 100 VAL CG1 C 21.577 0.400 1 1004 86 100 VAL CG2 C 21.971 0.400 1 1005 86 100 VAL N N 118.721 0.400 1 1006 87 101 PHE H H 8.676 0.020 1 1007 87 101 PHE HA H 4.696 0.020 1 1008 87 101 PHE HB2 H 2.959 0.020 1 1009 87 101 PHE HB3 H 2.661 0.020 1 1010 87 101 PHE HD1 H 6.996 0.020 1 1011 87 101 PHE HD2 H 6.996 0.020 1 1012 87 101 PHE HE1 H 7.112 0.020 1 1013 87 101 PHE HE2 H 7.112 0.020 1 1014 87 101 PHE HZ H 7.170 0.020 1 1015 87 101 PHE C C 174.190 0.400 1 1016 87 101 PHE CA C 56.195 0.400 1 1017 87 101 PHE CB C 42.049 0.400 1 1018 87 101 PHE CD1 C 131.721 0.400 1 1019 87 101 PHE CD2 C 131.721 0.400 1 1020 87 101 PHE CE1 C 131.370 0.400 1 1021 87 101 PHE CE2 C 130.960 0.400 1 1022 87 101 PHE CZ C 129.683 0.400 1 1023 87 101 PHE N N 124.652 0.400 1 1024 88 102 GLN H H 8.655 0.020 1 1025 88 102 GLN HA H 4.624 0.020 1 1026 88 102 GLN HB2 H 1.925 0.020 1 1027 88 102 GLN HB3 H 2.078 0.020 1 1028 88 102 GLN HG2 H 2.315 0.020 1 1029 88 102 GLN HG3 H 2.279 0.020 1 1030 88 102 GLN HE21 H 7.471 0.020 2 1031 88 102 GLN HE22 H 6.767 0.020 2 1032 88 102 GLN C C 175.368 0.400 1 1033 88 102 GLN CA C 55.415 0.400 1 1034 88 102 GLN CB C 29.947 0.400 1 1035 88 102 GLN CG C 34.087 0.400 1 1036 88 102 GLN N N 121.545 0.400 1 1037 88 102 GLN NE2 N 111.242 0.400 1 1038 89 103 GLN H H 8.345 0.020 1 1039 89 103 GLN HA H 4.313 0.020 1 1040 89 103 GLN HB2 H 1.864 0.020 2 1041 89 103 GLN HB3 H 1.939 0.020 2 1042 89 103 GLN HG2 H 2.218 0.020 2 1043 89 103 GLN HG3 H 2.218 0.020 2 1044 89 103 GLN HE21 H 6.823 0.020 1 1045 89 103 GLN HE22 H 7.392 0.020 1 1046 89 103 GLN C C 175.357 0.400 1 1047 89 103 GLN CA C 55.713 0.400 1 1048 89 103 GLN CB C 29.759 0.400 1 1049 89 103 GLN CG C 33.565 0.400 1 1050 89 103 GLN N N 123.149 0.400 1 1051 89 103 GLN NE2 N 111.880 0.400 1 1052 90 104 GLN H H 8.706 0.020 1 1053 90 104 GLN HA H 4.255 0.020 1 1054 90 104 GLN HB2 H 1.991 0.020 2 1055 90 104 GLN HB3 H 1.991 0.020 2 1056 90 104 GLN HG2 H 2.368 0.020 2 1057 90 104 GLN HG3 H 2.368 0.020 2 1058 90 104 GLN HE21 H 7.566 0.020 2 1059 90 104 GLN HE22 H 6.868 0.020 2 1060 90 104 GLN C C 176.156 0.400 1 1061 90 104 GLN CA C 56.220 0.400 1 1062 90 104 GLN CB C 29.587 0.400 1 1063 90 104 GLN CG C 33.749 0.400 1 1064 90 104 GLN N N 123.150 0.400 1 1065 90 104 GLN NE2 N 112.775 0.400 1 1066 91 105 THR H H 8.359 0.020 1 1067 91 105 THR HA H 4.360 0.020 1 1068 91 105 THR HB H 4.233 0.020 1 1069 91 105 THR HG2 H 1.186 0.020 1 1070 91 105 THR C C 175.011 0.400 1 1071 91 105 THR CA C 62.032 0.400 1 1072 91 105 THR CB C 69.856 0.400 1 1073 91 105 THR CG2 C 21.569 0.400 1 1074 91 105 THR N N 115.767 0.400 1 1075 92 106 GLY H H 8.527 0.020 1 1076 92 106 GLY HA2 H 3.991 0.020 2 1077 92 106 GLY HA3 H 3.991 0.020 2 1078 92 106 GLY C C 173.638 0.400 1 1079 92 106 GLY CA C 45.294 0.400 1 1080 92 106 GLY N N 111.910 0.400 1 1081 93 107 GLY H H 8.035 0.020 1 1082 93 107 GLY HA2 H 3.735 0.020 2 1083 93 107 GLY HA3 H 3.735 0.020 2 1084 93 107 GLY CA C 45.980 0.400 1 1085 93 107 GLY N N 115.301 0.400 1 stop_ save_