data_16899 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the mutant of UBL domain of UBLCP1, I5M. ; _BMRB_accession_number 16899 _BMRB_flat_file_name bmr16899.str _Entry_type original _Submission_date 2010-04-23 _Accession_date 2010-04-23 _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 Lee Weontae . . 2 Ko Sunggeon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 462 "13C chemical shifts" 340 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-19 original BMRB . stop_ _Original_release_date 2015-06-19 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the mutant of UBL domain of UBLCP1, I5M. ; _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 Lee Weontae . . 2 Ko Sunggeon . . stop_ _Journal_abbreviation 'To be Published' _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 'UBL domain of UBLCP1, I5M' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UBLCP1 $UBLCP1 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_UBLCP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBLCP1 _Molecular_mass 9015.780 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MALPMIVKWGGQEYSVTTLS EDDTVLDLKQFLKTLTGVLP ERQKLLGLKVKGKPAENDVK LGALKLKPNTKIMMMGTREE S ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 PRO 5 MET 6 ILE 7 VAL 8 LYS 9 TRP 10 GLY 11 GLY 12 GLN 13 GLU 14 TYR 15 SER 16 VAL 17 THR 18 THR 19 LEU 20 SER 21 GLU 22 ASP 23 ASP 24 THR 25 VAL 26 LEU 27 ASP 28 LEU 29 LYS 30 GLN 31 PHE 32 LEU 33 LYS 34 THR 35 LEU 36 THR 37 GLY 38 VAL 39 LEU 40 PRO 41 GLU 42 ARG 43 GLN 44 LYS 45 LEU 46 LEU 47 GLY 48 LEU 49 LYS 50 VAL 51 LYS 52 GLY 53 LYS 54 PRO 55 ALA 56 GLU 57 ASN 58 ASP 59 VAL 60 LYS 61 LEU 62 GLY 63 ALA 64 LEU 65 LYS 66 LEU 67 LYS 68 PRO 69 ASN 70 THR 71 LYS 72 ILE 73 MET 74 MET 75 MET 76 GLY 77 THR 78 ARG 79 GLU 80 GLU 81 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16908 UBLCP1 100.00 81 98.77 100.00 5.37e-48 BMRB 17805 UBIQUITIN-LIKE_DOMAIN-CONTAINING_CTD_PHOSPHATASE_1 100.00 81 98.77 100.00 5.37e-48 BMRB 18844 entity_1 100.00 82 98.77 100.00 5.52e-48 PDB 2KX3 "The Solution Structure Of The Mutant Of Ubl Domain Of Ublcp1, I5m" 100.00 81 100.00 100.00 1.21e-48 PDB 2LGD "The High Resolution Structure Of Ubiquitin Like Domain Of Ublcp1" 100.00 83 98.77 100.00 5.38e-48 PDB 2M17 "Ubiquitin-like Domain-containing C-terminal Domain Phosphatase (ublcp1)" 100.00 82 98.77 100.00 5.52e-48 DBJ BAB71628 "unnamed protein product [Homo sapiens]" 100.00 318 98.77 100.00 1.23e-45 DBJ BAC31711 "unnamed protein product [Mus musculus]" 100.00 318 98.77 100.00 1.01e-45 DBJ BAC34039 "unnamed protein product [Mus musculus]" 100.00 318 98.77 100.00 1.01e-45 DBJ BAE28110 "unnamed protein product [Mus musculus]" 100.00 318 98.77 100.00 1.01e-45 DBJ BAI46037 "ubiquitin-like domain containing CTD phosphatase 1 [synthetic construct]" 100.00 318 98.77 100.00 1.20e-45 EMBL CAH93392 "hypothetical protein [Pongo abelii]" 100.00 318 98.77 100.00 1.46e-45 GB AAH13425 "Ubiquitin-like domain containing CTD phosphatase 1 [Homo sapiens]" 100.00 318 98.77 100.00 1.20e-45 GB AAH85111 "Ubiquitin-like domain containing CTD phosphatase 1 [Mus musculus]" 100.00 318 98.77 100.00 1.01e-45 GB AAH89210 "Ubiquitin-like domain containing CTD phosphatase 1 [Rattus norvegicus]" 100.00 318 97.53 100.00 3.07e-45 GB AAI05395 "Ubiquitin-like domain containing CTD phosphatase 1 [Bos taurus]" 100.00 318 98.77 100.00 1.20e-45 GB AAI06094 "Ubiquitin-like domain containing CTD phosphatase 1 [Mus musculus]" 100.00 318 98.77 100.00 1.01e-45 REF NP_001014139 "ubiquitin-like domain-containing CTD phosphatase 1 [Rattus norvegicus]" 100.00 318 97.53 100.00 3.07e-45 REF NP_001039459 "ubiquitin-like domain-containing CTD phosphatase 1 [Bos taurus]" 100.00 318 98.77 100.00 1.20e-45 REF NP_001126990 "ubiquitin-like domain-containing CTD phosphatase 1 [Pongo abelii]" 100.00 318 98.77 100.00 1.46e-45 REF NP_001253320 "ubiquitin-like domain-containing CTD phosphatase 1 [Macaca mulatta]" 100.00 318 98.77 100.00 1.20e-45 REF NP_077795 "ubiquitin-like domain-containing CTD phosphatase 1 [Mus musculus]" 100.00 318 98.77 100.00 1.01e-45 SP Q2KJD7 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 100.00 318 98.77 100.00 1.20e-45 SP Q5FWT7 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 100.00 318 97.53 100.00 3.07e-45 SP Q5R4C4 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 100.00 318 98.77 100.00 1.46e-45 SP Q8BGR9 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 100.00 318 98.77 100.00 1.01e-45 SP Q8WVY7 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 100.00 318 98.77 100.00 1.20e-45 TPG DAA27217 "TPA: ubiquitin-like domain-containing CTD phosphatase 1 [Bos taurus]" 100.00 318 98.77 100.00 1.20e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UBLCP1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $UBLCP1 'recombinant technology' . Escherichia coli 'BL21 DE3' 'pGEX 4T-1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBLCP1 1.5 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBLCP1 1.5 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBLCP1 1.5 mM '[U-100% 13C]' D2O 100 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2.5 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'equipped with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details 'equipped with cryoprobe' 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '10mM HEPES, 100mM NaCl, 5mM DTT, pH7.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name UBLCP1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.679 0.020 1 2 1 1 MET HA H 4.396 0.020 1 3 1 1 MET HB2 H 1.958 0.020 2 4 1 1 MET HB3 H 1.906 0.020 2 5 1 1 MET HG2 H 2.558 0.020 2 6 1 1 MET HG3 H 2.558 0.020 2 7 1 1 MET C C 177.599 0.400 1 8 1 1 MET CA C 55.548 0.400 1 9 1 1 MET CB C 33.323 0.400 1 10 1 1 MET CG C 32.250 0.400 1 11 1 1 MET N N 122.868 0.400 1 12 2 2 ALA H H 8.288 0.020 1 13 2 2 ALA HA H 4.033 0.020 1 14 2 2 ALA HB H 1.222 0.020 1 15 2 2 ALA C C 176.206 0.400 1 16 2 2 ALA CA C 53.263 0.400 1 17 2 2 ALA CB C 19.541 0.400 1 18 2 2 ALA N N 125.758 0.400 1 19 3 3 LEU H H 8.288 0.020 1 20 3 3 LEU HA H 4.723 0.020 1 21 3 3 LEU HB2 H 1.517 0.020 2 22 3 3 LEU HB3 H 1.026 0.020 2 23 3 3 LEU HD1 H 0.664 0.020 2 24 3 3 LEU HD2 H 0.662 0.020 2 25 3 3 LEU HG H 1.415 0.020 1 26 3 3 LEU CA C 51.534 0.400 1 27 3 3 LEU CB C 43.535 0.400 1 28 3 3 LEU CD1 C 26.237 0.400 1 29 3 3 LEU CD2 C 24.798 0.400 1 30 3 3 LEU CG C 27.537 0.400 1 31 3 3 LEU N N 123.140 0.400 1 32 4 4 PRO HA H 4.653 0.020 1 33 4 4 PRO HB2 H 2.140 0.020 2 34 4 4 PRO HB3 H 1.916 0.020 2 35 4 4 PRO HD2 H 3.566 0.020 2 36 4 4 PRO HD3 H 3.529 0.020 2 37 4 4 PRO HG2 H 1.992 0.020 2 38 4 4 PRO HG3 H 1.992 0.020 2 39 4 4 PRO C C 175.796 0.400 1 40 4 4 PRO CA C 63.359 0.400 1 41 4 4 PRO CB C 32.282 0.400 1 42 4 4 PRO CD C 50.495 0.400 1 43 4 4 PRO CG C 28.253 0.400 1 44 5 5 MET H H 8.551 0.020 1 45 5 5 MET HA H 4.697 0.020 1 46 5 5 MET HB2 H 1.916 0.020 2 47 5 5 MET HB3 H 1.768 0.020 2 48 5 5 MET HG2 H 2.326 0.020 2 49 5 5 MET HG3 H 2.326 0.020 2 50 5 5 MET C C 179.202 0.400 1 51 5 5 MET CA C 55.347 0.400 1 52 5 5 MET CB C 38.803 0.400 1 53 5 5 MET CG C 31.744 0.400 1 54 5 5 MET N N 120.626 0.400 1 55 6 6 ILE H H 8.443 0.020 1 56 6 6 ILE HA H 4.936 0.020 1 57 6 6 ILE HB H 1.551 0.020 1 58 6 6 ILE HD1 H 0.719 0.020 1 59 6 6 ILE HG12 H 1.372 0.020 2 60 6 6 ILE HG13 H 1.022 0.020 2 61 6 6 ILE HG2 H 0.718 0.020 1 62 6 6 ILE C C 178.393 0.400 1 63 6 6 ILE CA C 59.943 0.400 1 64 6 6 ILE CB C 40.692 0.400 1 65 6 6 ILE CD1 C 13.273 0.400 1 66 6 6 ILE CG1 C 28.046 0.400 1 67 6 6 ILE CG2 C 18.092 0.400 1 68 6 6 ILE N N 122.222 0.400 1 69 7 7 VAL H H 9.161 0.020 1 70 7 7 VAL HA H 5.057 0.020 1 71 7 7 VAL HB H 1.870 0.020 1 72 7 7 VAL HG1 H 0.877 0.020 2 73 7 7 VAL C C 178.215 0.400 1 74 7 7 VAL CA C 60.388 0.400 1 75 7 7 VAL CB C 34.598 0.400 1 76 7 7 VAL CG1 C 21.603 0.400 1 77 7 7 VAL N N 125.520 0.400 1 78 8 8 LYS H H 9.210 0.020 1 79 8 8 LYS HA H 5.289 0.020 1 80 8 8 LYS HB2 H 2.035 0.020 2 81 8 8 LYS HB3 H 1.566 0.020 2 82 8 8 LYS HG2 H 1.351 0.020 2 83 8 8 LYS HG3 H 1.286 0.020 2 84 8 8 LYS C C 178.353 0.400 1 85 8 8 LYS CA C 55.229 0.400 1 86 8 8 LYS CB C 35.179 0.400 1 87 8 8 LYS CD C 30.583 0.400 1 88 8 8 LYS CE C 42.512 0.400 1 89 8 8 LYS CG C 25.560 0.400 1 90 8 8 LYS N N 128.100 0.400 1 91 9 9 TRP H H 8.836 0.020 1 92 9 9 TRP HA H 5.215 0.020 1 93 9 9 TRP HB2 H 3.262 0.020 2 94 9 9 TRP HB3 H 3.158 0.020 2 95 9 9 TRP HD1 H 7.615 0.020 1 96 9 9 TRP HE1 H 10.255 0.020 1 97 9 9 TRP HZ2 H 7.203 0.020 1 98 9 9 TRP C C 176.432 0.400 1 99 9 9 TRP CA C 57.820 0.400 1 100 9 9 TRP CB C 31.586 0.400 1 101 9 9 TRP N N 125.593 0.400 1 102 9 9 TRP NE1 N 128.589 0.400 1 103 10 10 GLY H H 8.698 0.020 1 104 10 10 GLY HA2 H 3.330 0.020 2 105 10 10 GLY HA3 H 3.108 0.020 2 106 10 10 GLY CA C 47.218 0.400 1 107 10 10 GLY N N 116.974 0.400 1 108 11 11 GLY H H 8.619 0.020 1 109 11 11 GLY HA2 H 3.847 0.020 2 110 11 11 GLY HA3 H 3.847 0.020 2 111 11 11 GLY C C 179.358 0.400 1 112 11 11 GLY CA C 45.530 0.400 1 113 11 11 GLY N N 109.147 0.400 1 114 12 12 GLN H H 7.888 0.020 1 115 12 12 GLN HA H 4.492 0.020 1 116 12 12 GLN HB2 H 2.093 0.020 2 117 12 12 GLN HB3 H 1.830 0.020 2 118 12 12 GLN HG2 H 2.161 0.020 2 119 12 12 GLN HG3 H 2.161 0.020 2 120 12 12 GLN C C 179.098 0.400 1 121 12 12 GLN CA C 54.583 0.400 1 122 12 12 GLN CB C 32.147 0.400 1 123 12 12 GLN CG C 34.350 0.400 1 124 12 12 GLN N N 119.431 0.400 1 125 13 13 GLU H H 8.172 0.020 1 126 13 13 GLU HA H 4.879 0.020 1 127 13 13 GLU HB2 H 1.671 0.020 2 128 13 13 GLU HB3 H 1.671 0.020 2 129 13 13 GLU HG2 H 2.143 0.020 2 130 13 13 GLU HG3 H 1.807 0.020 2 131 13 13 GLU C C 177.641 0.400 1 132 13 13 GLU CA C 55.801 0.400 1 133 13 13 GLU CB C 32.359 0.400 1 134 13 13 GLU CG C 37.614 0.400 1 135 13 13 GLU N N 119.615 0.400 1 136 14 14 TYR H H 9.389 0.020 1 137 14 14 TYR HA H 4.638 0.020 1 138 14 14 TYR HB2 H 2.826 0.020 2 139 14 14 TYR HB3 H 2.691 0.020 2 140 14 14 TYR HD1 H 7.120 0.020 1 141 14 14 TYR HD2 H 7.350 0.020 1 142 14 14 TYR C C 177.990 0.400 1 143 14 14 TYR CA C 57.328 0.400 1 144 14 14 TYR CB C 40.477 0.400 1 145 14 14 TYR N N 122.485 0.400 1 146 15 15 SER H H 8.813 0.020 1 147 15 15 SER HA H 4.775 0.020 1 148 15 15 SER HB2 H 3.751 0.020 2 149 15 15 SER HB3 H 3.751 0.020 2 150 15 15 SER C C 178.924 0.400 1 151 15 15 SER CA C 58.363 0.400 1 152 15 15 SER CB C 63.348 0.400 1 153 15 15 SER N N 118.252 0.400 1 154 16 16 VAL H H 8.872 0.020 1 155 16 16 VAL HA H 4.304 0.020 1 156 16 16 VAL HB H 1.967 0.020 1 157 16 16 VAL HG1 H 0.788 0.020 2 158 16 16 VAL HG2 H 0.572 0.020 2 159 16 16 VAL CA C 62.287 0.400 1 160 16 16 VAL CB C 33.139 0.400 1 161 16 16 VAL CG1 C 20.275 0.400 1 162 16 16 VAL CG2 C 20.875 0.400 1 163 16 16 VAL N N 128.186 0.400 1 164 17 17 THR HA H 4.553 0.020 1 165 17 17 THR HB H 4.420 0.020 1 166 17 17 THR HG2 H 1.066 0.020 1 167 17 17 THR C C 177.649 0.400 1 168 17 17 THR CA C 62.512 0.400 1 169 17 17 THR CB C 70.287 0.400 1 170 17 17 THR CG2 C 21.976 0.400 1 171 18 18 THR H H 6.832 0.020 1 172 18 18 THR HA H 4.189 0.020 1 173 18 18 THR HB H 4.288 0.020 1 174 18 18 THR HG2 H 1.041 0.020 1 175 18 18 THR C C 178.489 0.400 1 176 18 18 THR CA C 61.903 0.400 1 177 18 18 THR CB C 69.274 0.400 1 178 18 18 THR CG2 C 22.560 0.400 1 179 18 18 THR N N 107.325 0.400 1 180 19 19 LEU H H 8.269 0.020 1 181 19 19 LEU HA H 4.620 0.020 1 182 19 19 LEU HB2 H 1.531 0.020 2 183 19 19 LEU HB3 H 1.278 0.020 2 184 19 19 LEU HD1 H 0.570 0.020 2 185 19 19 LEU HD2 H 0.567 0.020 2 186 19 19 LEU HG H 1.208 0.020 1 187 19 19 LEU C C 177.129 0.400 1 188 19 19 LEU CA C 54.161 0.400 1 189 19 19 LEU CB C 42.820 0.400 1 190 19 19 LEU CD1 C 26.971 0.400 1 191 19 19 LEU CD2 C 23.653 0.400 1 192 19 19 LEU CG C 27.473 0.400 1 193 19 19 LEU N N 123.086 0.400 1 194 20 20 SER H H 9.808 0.020 1 195 20 20 SER HA H 4.887 0.020 1 196 20 20 SER HB2 H 3.838 0.020 2 197 20 20 SER HB3 H 3.642 0.020 2 198 20 20 SER C C 177.949 0.400 1 199 20 20 SER CA C 57.097 0.400 1 200 20 20 SER CB C 67.961 0.400 1 201 20 20 SER N N 118.576 0.400 1 202 21 21 GLU H H 8.392 0.020 1 203 21 21 GLU HA H 3.764 0.020 1 204 21 21 GLU HB2 H 1.960 0.020 2 205 21 21 GLU HB3 H 1.960 0.020 2 206 21 21 GLU HG2 H 2.404 0.020 2 207 21 21 GLU HG3 H 2.076 0.020 2 208 21 21 GLU C C 176.555 0.400 1 209 21 21 GLU CA C 59.320 0.400 1 210 21 21 GLU CB C 30.819 0.400 1 211 21 21 GLU CG C 38.026 0.400 1 212 21 21 GLU N N 115.377 0.400 1 213 22 22 ASP H H 7.949 0.020 1 214 22 22 ASP HA H 4.725 0.020 1 215 22 22 ASP HB2 H 2.670 0.020 2 216 22 22 ASP HB3 H 2.360 0.020 2 217 22 22 ASP C C 176.555 0.400 1 218 22 22 ASP CA C 55.111 0.400 1 219 22 22 ASP CB C 42.498 0.400 1 220 22 22 ASP N N 116.103 0.400 1 221 23 23 ASP H H 7.306 0.020 1 222 23 23 ASP HA H 4.862 0.020 1 223 23 23 ASP HB2 H 2.843 0.020 2 224 23 23 ASP HB3 H 2.843 0.020 2 225 23 23 ASP C C 178.264 0.400 1 226 23 23 ASP CA C 55.426 0.400 1 227 23 23 ASP CB C 42.810 0.400 1 228 23 23 ASP N N 119.979 0.400 1 229 24 24 THR H H 9.624 0.020 1 230 24 24 THR HA H 5.362 0.020 1 231 24 24 THR HB H 4.597 0.020 1 232 24 24 THR HG2 H 1.084 0.020 1 233 24 24 THR C C 176.363 0.400 1 234 24 24 THR CA C 61.069 0.400 1 235 24 24 THR CB C 74.437 0.400 1 236 24 24 THR CG2 C 22.241 0.400 1 237 24 24 THR N N 107.788 0.400 1 238 25 25 VAL H H 8.259 0.020 1 239 25 25 VAL HA H 3.373 0.020 1 240 25 25 VAL HB H 2.294 0.020 1 241 25 25 VAL HG1 H 0.839 0.020 2 242 25 25 VAL HG2 H 0.772 0.020 2 243 25 25 VAL C C 175.092 0.400 1 244 25 25 VAL CA C 67.694 0.400 1 245 25 25 VAL CB C 32.092 0.400 1 246 25 25 VAL CG1 C 24.465 0.400 1 247 25 25 VAL CG2 C 21.687 0.400 1 248 25 25 VAL N N 120.140 0.400 1 249 26 26 LEU H H 8.540 0.020 1 250 26 26 LEU HA H 3.901 0.020 1 251 26 26 LEU HB2 H 1.751 0.020 2 252 26 26 LEU HB3 H 1.226 0.020 2 253 26 26 LEU HD1 H 0.809 0.020 2 254 26 26 LEU HD2 H 0.837 0.020 2 255 26 26 LEU HG H 1.471 0.020 1 256 26 26 LEU C C 174.996 0.400 1 257 26 26 LEU CA C 58.613 0.400 1 258 26 26 LEU CB C 41.681 0.400 1 259 26 26 LEU CD1 C 25.920 0.400 1 260 26 26 LEU CD2 C 22.620 0.400 1 261 26 26 LEU CG C 26.870 0.400 1 262 26 26 LEU N N 119.841 0.400 1 263 27 27 ASP H H 7.593 0.020 1 264 27 27 ASP HA H 4.302 0.020 1 265 27 27 ASP HB2 H 3.161 0.020 2 266 27 27 ASP HB3 H 2.530 0.020 2 267 27 27 ASP CA C 58.683 0.400 1 268 27 27 ASP CB C 40.956 0.400 1 269 27 27 ASP N N 118.214 0.400 1 270 28 28 LEU H H 7.856 0.020 1 271 28 28 LEU HA H 4.118 0.020 1 272 28 28 LEU HB2 H 2.394 0.020 2 273 28 28 LEU HB3 H 1.209 0.020 2 274 28 28 LEU HD1 H 0.742 0.020 2 275 28 28 LEU HD2 H 0.876 0.020 2 276 28 28 LEU HG H 1.447 0.020 1 277 28 28 LEU C C 174.514 0.400 1 278 28 28 LEU CA C 58.720 0.400 1 279 28 28 LEU CB C 41.340 0.400 1 280 28 28 LEU CD1 C 27.059 0.400 1 281 28 28 LEU CD2 C 23.493 0.400 1 282 28 28 LEU CG C 27.898 0.400 1 283 28 28 LEU N N 122.135 0.400 1 284 29 29 LYS H H 8.476 0.020 1 285 29 29 LYS HA H 4.566 0.020 1 286 29 29 LYS HB2 H 1.926 0.020 2 287 29 29 LYS HB3 H 1.373 0.020 2 288 29 29 LYS C C 172.261 0.400 1 289 29 29 LYS CA C 59.936 0.400 1 290 29 29 LYS CB C 34.352 0.400 1 291 29 29 LYS CD C 30.493 0.400 1 292 29 29 LYS CE C 43.229 0.400 1 293 29 29 LYS CG C 26.826 0.400 1 294 29 29 LYS N N 119.013 0.400 1 295 30 30 GLN H H 9.068 0.020 1 296 30 30 GLN HA H 3.955 0.020 1 297 30 30 GLN HB2 H 2.160 0.020 2 298 30 30 GLN HB3 H 2.073 0.020 2 299 30 30 GLN HG2 H 2.510 0.020 2 300 30 30 GLN HG3 H 2.323 0.020 2 301 30 30 GLN C C 174.240 0.400 1 302 30 30 GLN CA C 59.717 0.400 1 303 30 30 GLN CB C 27.856 0.400 1 304 30 30 GLN CG C 33.917 0.400 1 305 30 30 GLN N N 119.096 0.400 1 306 31 31 PHE H H 8.054 0.020 1 307 31 31 PHE HA H 4.271 0.020 1 308 31 31 PHE HB2 H 3.203 0.020 2 309 31 31 PHE HB3 H 3.203 0.020 2 310 31 31 PHE HD1 H 6.988 0.020 1 311 31 31 PHE C C 173.970 0.400 1 312 31 31 PHE CA C 62.013 0.400 1 313 31 31 PHE CB C 39.352 0.400 1 314 31 31 PHE N N 121.668 0.400 1 315 32 32 LEU H H 8.837 0.020 1 316 32 32 LEU HA H 3.632 0.020 1 317 32 32 LEU HB2 H 2.204 0.020 2 318 32 32 LEU HB3 H 0.778 0.020 2 319 32 32 LEU HD1 H 0.772 0.020 2 320 32 32 LEU HD2 H 0.576 0.020 2 321 32 32 LEU HG H 1.890 0.020 1 322 32 32 LEU C C 172.367 0.400 1 323 32 32 LEU CA C 57.711 0.400 1 324 32 32 LEU CB C 41.168 0.400 1 325 32 32 LEU CD1 C 26.532 0.400 1 326 32 32 LEU CD2 C 22.044 0.400 1 327 32 32 LEU CG C 27.529 0.400 1 328 32 32 LEU N N 118.281 0.400 1 329 33 33 LYS H H 8.259 0.020 1 330 33 33 LYS HA H 3.827 0.020 1 331 33 33 LYS HB2 H 2.035 0.020 2 332 33 33 LYS HB3 H 1.713 0.020 2 333 33 33 LYS HD2 H 1.520 0.020 2 334 33 33 LYS HD3 H 1.396 0.020 2 335 33 33 LYS HG2 H 1.224 0.020 2 336 33 33 LYS HG3 H 0.999 0.020 2 337 33 33 LYS C C 173.820 0.400 1 338 33 33 LYS CA C 60.176 0.400 1 339 33 33 LYS CB C 31.817 0.400 1 340 33 33 LYS CD C 30.131 0.400 1 341 33 33 LYS CE C 42.966 0.400 1 342 33 33 LYS CG C 25.201 0.400 1 343 33 33 LYS N N 125.798 0.400 1 344 34 34 THR H H 7.290 0.020 1 345 34 34 THR HA H 3.798 0.020 1 346 34 34 THR HB H 4.050 0.020 1 347 34 34 THR HG2 H 1.143 0.020 1 348 34 34 THR C C 177.649 0.400 1 349 34 34 THR CA C 65.794 0.400 1 350 34 34 THR CB C 68.768 0.400 1 351 34 34 THR CG2 C 22.111 0.400 1 352 34 34 THR N N 114.320 0.400 1 353 35 35 LEU H H 6.697 0.020 1 354 35 35 LEU HA H 4.031 0.020 1 355 35 35 LEU HB2 H 1.081 0.020 2 356 35 35 LEU HB3 H 1.020 0.020 2 357 35 35 LEU HD1 H 0.588 0.020 2 358 35 35 LEU HD2 H 0.598 0.020 2 359 35 35 LEU HG H 1.107 0.020 1 360 35 35 LEU C C 175.105 0.400 1 361 35 35 LEU CA C 56.988 0.400 1 362 35 35 LEU CB C 44.001 0.400 1 363 35 35 LEU CD1 C 25.904 0.400 1 364 35 35 LEU CD2 C 22.540 0.400 1 365 35 35 LEU CG C 26.385 0.400 1 366 35 35 LEU N N 117.525 0.400 1 367 36 36 THR H H 7.663 0.020 1 368 36 36 THR HA H 3.979 0.020 1 369 36 36 THR HB H 2.411 0.020 1 370 36 36 THR HG2 H 0.192 0.020 1 371 36 36 THR C C 178.094 0.400 1 372 36 36 THR CA C 62.840 0.400 1 373 36 36 THR CB C 72.491 0.400 1 374 36 36 THR CG2 C 20.484 0.400 1 375 36 36 THR N N 104.896 0.400 1 376 37 37 GLY H H 7.983 0.020 1 377 37 37 GLY HA2 H 4.060 0.020 2 378 37 37 GLY HA3 H 3.540 0.020 2 379 37 37 GLY C C 179.368 0.400 1 380 37 37 GLY CA C 45.647 0.400 1 381 37 37 GLY N N 109.643 0.400 1 382 38 38 VAL H H 7.550 0.020 1 383 38 38 VAL HA H 3.658 0.020 1 384 38 38 VAL HB H 1.199 0.020 1 385 38 38 VAL HG1 H 0.620 0.020 2 386 38 38 VAL HG2 H 0.047 0.020 2 387 38 38 VAL C C 177.289 0.400 1 388 38 38 VAL CA C 62.523 0.400 1 389 38 38 VAL CB C 31.303 0.400 1 390 38 38 VAL CG1 C 22.355 0.400 1 391 38 38 VAL CG2 C 22.082 0.400 1 392 38 38 VAL N N 122.553 0.400 1 393 39 39 LEU H H 8.675 0.020 1 394 39 39 LEU HA H 4.022 0.020 1 395 39 39 LEU HB2 H 1.610 0.020 2 396 39 39 LEU HB3 H 1.355 0.020 2 397 39 39 LEU HD1 H 0.867 0.020 2 398 39 39 LEU HD2 H 0.824 0.020 2 399 39 39 LEU HG H 1.773 0.020 1 400 39 39 LEU CA C 54.426 0.400 1 401 39 39 LEU CB C 40.649 0.400 1 402 39 39 LEU CD1 C 25.587 0.400 1 403 39 39 LEU CD2 C 22.848 0.400 1 404 39 39 LEU CG C 27.470 0.400 1 405 39 39 LEU N N 127.699 0.400 1 406 40 40 PRO HA H 3.866 0.020 1 407 40 40 PRO HB2 H 1.897 0.020 2 408 40 40 PRO HB3 H 1.897 0.020 2 409 40 40 PRO HD2 H 3.795 0.020 2 410 40 40 PRO HD3 H 3.545 0.020 2 411 40 40 PRO HG2 H 2.189 0.020 2 412 40 40 PRO HG3 H 1.509 0.020 2 413 40 40 PRO C C 174.857 0.400 1 414 40 40 PRO CA C 67.103 0.400 1 415 40 40 PRO CB C 32.404 0.400 1 416 40 40 PRO CD C 50.654 0.400 1 417 40 40 PRO CG C 28.000 0.400 1 418 41 41 GLU H H 9.757 0.020 1 419 41 41 GLU HA H 4.102 0.020 1 420 41 41 GLU HB2 H 1.995 0.020 2 421 41 41 GLU HB3 H 1.995 0.020 2 422 41 41 GLU HG2 H 2.230 0.020 2 423 41 41 GLU HG3 H 2.103 0.020 2 424 41 41 GLU C C 176.350 0.400 1 425 41 41 GLU CA C 58.975 0.400 1 426 41 41 GLU CB C 28.843 0.400 1 427 41 41 GLU CG C 36.707 0.400 1 428 41 41 GLU N N 114.619 0.400 1 429 42 42 ARG H H 7.950 0.020 1 430 42 42 ARG HA H 4.351 0.020 1 431 42 42 ARG HB2 H 2.174 0.020 2 432 42 42 ARG HB3 H 1.757 0.020 2 433 42 42 ARG HD2 H 3.219 0.020 2 434 42 42 ARG HD3 H 3.219 0.020 2 435 42 42 ARG HG2 H 1.650 0.020 2 436 42 42 ARG HG3 H 1.454 0.020 2 437 42 42 ARG C C 177.731 0.400 1 438 42 42 ARG CA C 55.513 0.400 1 439 42 42 ARG CB C 31.093 0.400 1 440 42 42 ARG CD C 43.588 0.400 1 441 42 42 ARG CG C 28.251 0.400 1 442 42 42 ARG N N 118.034 0.400 1 443 43 43 GLN H H 7.039 0.020 1 444 43 43 GLN HA H 4.292 0.020 1 445 43 43 GLN HB2 H 1.878 0.020 2 446 43 43 GLN HB3 H 1.678 0.020 2 447 43 43 GLN HG2 H 2.288 0.020 2 448 43 43 GLN HG3 H 2.288 0.020 2 449 43 43 GLN C C 176.186 0.400 1 450 43 43 GLN CA C 56.677 0.400 1 451 43 43 GLN CB C 30.846 0.400 1 452 43 43 GLN CG C 33.780 0.400 1 453 43 43 GLN N N 118.160 0.400 1 454 44 44 LYS H H 8.832 0.020 1 455 44 44 LYS HA H 4.493 0.020 1 456 44 44 LYS HB2 H 1.697 0.020 2 457 44 44 LYS HB3 H 1.697 0.020 2 458 44 44 LYS HD2 H 1.611 0.020 2 459 44 44 LYS HD3 H 1.611 0.020 2 460 44 44 LYS HE2 H 2.891 0.020 2 461 44 44 LYS HE3 H 2.891 0.020 2 462 44 44 LYS HG2 H 1.372 0.020 2 463 44 44 LYS HG3 H 1.229 0.020 2 464 44 44 LYS C C 178.040 0.400 1 465 44 44 LYS CA C 55.641 0.400 1 466 44 44 LYS CB C 34.466 0.400 1 467 44 44 LYS CD C 29.865 0.400 1 468 44 44 LYS CE C 42.870 0.400 1 469 44 44 LYS CG C 25.201 0.400 1 470 44 44 LYS N N 122.608 0.400 1 471 45 45 LEU H H 8.721 0.020 1 472 45 45 LEU HA H 4.966 0.020 1 473 45 45 LEU HB2 H 1.836 0.020 2 474 45 45 LEU HB3 H 1.075 0.020 2 475 45 45 LEU HD1 H 0.788 0.020 2 476 45 45 LEU HD2 H 0.691 0.020 2 477 45 45 LEU HG H 1.466 0.020 1 478 45 45 LEU C C 176.506 0.400 1 479 45 45 LEU CA C 53.526 0.400 1 480 45 45 LEU CB C 41.874 0.400 1 481 45 45 LEU CD1 C 27.147 0.400 1 482 45 45 LEU CD2 C 23.551 0.400 1 483 45 45 LEU CG C 27.490 0.400 1 484 45 45 LEU N N 125.040 0.400 1 485 46 46 LEU H H 8.737 0.020 1 486 46 46 LEU HA H 4.342 0.020 1 487 46 46 LEU HB2 H 1.754 0.020 2 488 46 46 LEU HB3 H 1.565 0.020 2 489 46 46 LEU HD1 H 0.888 0.020 2 490 46 46 LEU HD2 H 0.825 0.020 2 491 46 46 LEU HG H 1.608 0.020 1 492 46 46 LEU C C 175.289 0.400 1 493 46 46 LEU CA C 55.868 0.400 1 494 46 46 LEU CB C 42.392 0.400 1 495 46 46 LEU CD1 C 25.513 0.400 1 496 46 46 LEU CD2 C 23.784 0.400 1 497 46 46 LEU CG C 27.973 0.400 1 498 46 46 LEU N N 124.493 0.400 1 499 47 47 GLY H H 8.377 0.020 1 500 47 47 GLY HA2 H 4.177 0.020 2 501 47 47 GLY HA3 H 3.698 0.020 2 502 47 47 GLY C C 179.057 0.400 1 503 47 47 GLY CA C 45.666 0.400 1 504 47 47 GLY N N 109.447 0.400 1 505 48 48 LEU H H 7.529 0.020 1 506 48 48 LEU HA H 4.617 0.020 1 507 48 48 LEU HB2 H 1.840 0.020 2 508 48 48 LEU HB3 H 1.225 0.020 2 509 48 48 LEU HD1 H 0.773 0.020 2 510 48 48 LEU HD2 H 0.768 0.020 2 511 48 48 LEU HG H 1.456 0.020 1 512 48 48 LEU C C 177.598 0.400 1 513 48 48 LEU CA C 54.070 0.400 1 514 48 48 LEU CB C 41.198 0.400 1 515 48 48 LEU CD1 C 26.524 0.400 1 516 48 48 LEU CD2 C 23.980 0.400 1 517 48 48 LEU CG C 26.677 0.400 1 518 48 48 LEU N N 119.638 0.400 1 519 49 49 LYS H H 8.592 0.020 1 520 49 49 LYS HA H 4.881 0.020 1 521 49 49 LYS HB2 H 1.571 0.020 2 522 49 49 LYS HB3 H 1.338 0.020 2 523 49 49 LYS HD2 H 1.386 0.020 2 524 49 49 LYS HD3 H 1.386 0.020 2 525 49 49 LYS HE2 H 2.784 0.020 2 526 49 49 LYS HE3 H 2.784 0.020 2 527 49 49 LYS HG2 H 1.141 0.020 2 528 49 49 LYS HG3 H 0.950 0.020 2 529 49 49 LYS C C 178.059 0.400 1 530 49 49 LYS CA C 55.681 0.400 1 531 49 49 LYS CB C 37.628 0.400 1 532 49 49 LYS CD C 30.134 0.400 1 533 49 49 LYS CE C 42.960 0.400 1 534 49 49 LYS CG C 25.924 0.400 1 535 49 49 LYS N N 124.298 0.400 1 536 50 50 VAL H H 8.793 0.020 1 537 50 50 VAL HA H 4.133 0.020 1 538 50 50 VAL HB H 1.901 0.020 1 539 50 50 VAL HG1 H 0.884 0.020 2 540 50 50 VAL CA C 61.973 0.400 1 541 50 50 VAL CB C 34.764 0.400 1 542 50 50 VAL CG1 C 21.345 0.400 1 543 50 50 VAL N N 119.052 0.400 1 544 51 51 LYS HA H 3.858 0.020 1 545 51 51 LYS HB2 H 1.965 0.020 2 546 51 51 LYS HB3 H 1.772 0.020 2 547 51 51 LYS HD2 H 1.683 0.020 2 548 51 51 LYS HD3 H 1.627 0.020 2 549 51 51 LYS HE2 H 2.932 0.020 2 550 51 51 LYS HE3 H 2.932 0.020 2 551 51 51 LYS HG2 H 1.407 0.020 2 552 51 51 LYS HG3 H 1.381 0.020 2 553 51 51 LYS C C 176.418 0.400 1 554 51 51 LYS CA C 57.482 0.400 1 555 51 51 LYS CB C 30.714 0.400 1 556 51 51 LYS CD C 29.815 0.400 1 557 51 51 LYS CE C 42.651 0.400 1 558 51 51 LYS CG C 25.970 0.400 1 559 52 52 GLY H H 8.537 0.020 1 560 52 52 GLY HA2 H 4.116 0.020 2 561 52 52 GLY HA3 H 3.526 0.020 2 562 52 52 GLY C C 179.392 0.400 1 563 52 52 GLY CA C 45.843 0.400 1 564 52 52 GLY N N 102.697 0.400 1 565 53 53 LYS H H 7.784 0.020 1 566 53 53 LYS HA H 4.855 0.020 1 567 53 53 LYS HB2 H 1.835 0.020 2 568 53 53 LYS HB3 H 1.671 0.020 2 569 53 53 LYS HE2 H 2.971 0.020 2 570 53 53 LYS HE3 H 2.971 0.020 2 571 53 53 LYS HG2 H 1.448 0.020 2 572 53 53 LYS HG3 H 1.390 0.020 2 573 53 53 LYS CA C 53.596 0.400 1 574 53 53 LYS CB C 34.005 0.400 1 575 53 53 LYS N N 121.150 0.400 1 576 54 54 PRO HA H 4.389 0.020 1 577 54 54 PRO HB2 H 2.340 0.020 2 578 54 54 PRO HB3 H 1.819 0.020 2 579 54 54 PRO HD2 H 3.857 0.020 2 580 54 54 PRO HD3 H 3.572 0.020 2 581 54 54 PRO HG2 H 2.141 0.020 2 582 54 54 PRO HG3 H 1.942 0.020 2 583 54 54 PRO C C 175.954 0.400 1 584 54 54 PRO CA C 63.921 0.400 1 585 54 54 PRO CB C 32.180 0.400 1 586 54 54 PRO CD C 51.032 0.400 1 587 54 54 PRO CG C 28.654 0.400 1 588 55 55 ALA H H 8.149 0.020 1 589 55 55 ALA HA H 4.163 0.020 1 590 55 55 ALA HB H 1.122 0.020 1 591 55 55 ALA C C 175.977 0.400 1 592 55 55 ALA CA C 52.728 0.400 1 593 55 55 ALA CB C 19.831 0.400 1 594 55 55 ALA N N 125.600 0.400 1 595 56 56 GLU H H 8.193 0.020 1 596 56 56 GLU HA H 4.234 0.020 1 597 56 56 GLU HB2 H 2.272 0.020 2 598 56 56 GLU HB3 H 1.927 0.020 2 599 56 56 GLU HG2 H 2.395 0.020 2 600 56 56 GLU HG3 H 2.308 0.020 2 601 56 56 GLU C C 176.924 0.400 1 602 56 56 GLU CA C 56.170 0.400 1 603 56 56 GLU CB C 31.043 0.400 1 604 56 56 GLU CG C 36.885 0.400 1 605 56 56 GLU N N 122.159 0.400 1 606 57 57 ASN H H 8.503 0.020 1 607 57 57 ASN HA H 4.260 0.020 1 608 57 57 ASN HB2 H 2.822 0.020 2 609 57 57 ASN HB3 H 2.672 0.020 2 610 57 57 ASN C C 177.457 0.400 1 611 57 57 ASN CA C 55.363 0.400 1 612 57 57 ASN CB C 39.277 0.400 1 613 57 57 ASN N N 115.003 0.400 1 614 58 58 ASP H H 8.197 0.020 1 615 58 58 ASP HA H 4.517 0.020 1 616 58 58 ASP HB2 H 2.757 0.020 2 617 58 58 ASP HB3 H 2.546 0.020 2 618 58 58 ASP C C 177.255 0.400 1 619 58 58 ASP CA C 53.723 0.400 1 620 58 58 ASP CB C 40.382 0.400 1 621 58 58 ASP N N 112.774 0.400 1 622 59 59 VAL H H 7.362 0.020 1 623 59 59 VAL HA H 3.612 0.020 1 624 59 59 VAL HB H 2.056 0.020 1 625 59 59 VAL HG1 H 0.998 0.020 2 626 59 59 VAL HG2 H 0.904 0.020 2 627 59 59 VAL C C 177.321 0.400 1 628 59 59 VAL CA C 63.884 0.400 1 629 59 59 VAL CB C 32.566 0.400 1 630 59 59 VAL CG1 C 24.814 0.400 1 631 59 59 VAL CG2 C 21.742 0.400 1 632 59 59 VAL N N 121.969 0.400 1 633 60 60 LYS H H 8.342 0.020 1 634 60 60 LYS HA H 4.447 0.020 1 635 60 60 LYS HB2 H 2.085 0.020 2 636 60 60 LYS HB3 H 1.728 0.020 2 637 60 60 LYS HD2 H 1.648 0.020 2 638 60 60 LYS HD3 H 1.648 0.020 2 639 60 60 LYS HE2 H 2.984 0.020 2 640 60 60 LYS HE3 H 2.984 0.020 2 641 60 60 LYS HG2 H 1.546 0.020 2 642 60 60 LYS HG3 H 1.317 0.020 2 643 60 60 LYS C C 174.649 0.400 1 644 60 60 LYS CA C 56.255 0.400 1 645 60 60 LYS CB C 33.141 0.400 1 646 60 60 LYS CD C 30.212 0.400 1 647 60 60 LYS CE C 43.140 0.400 1 648 60 60 LYS CG C 26.636 0.400 1 649 60 60 LYS N N 124.911 0.400 1 650 61 61 LEU H H 9.426 0.020 1 651 61 61 LEU HA H 3.801 0.020 1 652 61 61 LEU HB2 H 1.780 0.020 2 653 61 61 LEU HB3 H 1.110 0.020 2 654 61 61 LEU HD1 H 0.742 0.020 2 655 61 61 LEU HD2 H 0.554 0.020 2 656 61 61 LEU HG H 1.391 0.020 1 657 61 61 LEU C C 171.906 0.400 1 658 61 61 LEU CA C 57.889 0.400 1 659 61 61 LEU CB C 40.871 0.400 1 660 61 61 LEU CD1 C 26.523 0.400 1 661 61 61 LEU CD2 C 22.645 0.400 1 662 61 61 LEU CG C 27.763 0.400 1 663 61 61 LEU N N 121.830 0.400 1 664 62 62 GLY H H 9.126 0.020 1 665 62 62 GLY HA2 H 4.031 0.020 2 666 62 62 GLY HA3 H 3.873 0.020 2 667 62 62 GLY C C 177.869 0.400 1 668 62 62 GLY CA C 46.757 0.400 1 669 62 62 GLY N N 103.837 0.400 1 670 63 63 ALA H H 7.808 0.020 1 671 63 63 ALA HA H 4.298 0.020 1 672 63 63 ALA HB H 1.496 0.020 1 673 63 63 ALA C C 174.449 0.400 1 674 63 63 ALA CA C 53.556 0.400 1 675 63 63 ALA CB C 18.826 0.400 1 676 63 63 ALA N N 121.871 0.400 1 677 64 64 LEU H H 7.226 0.020 1 678 64 64 LEU HA H 4.087 0.020 1 679 64 64 LEU HB2 H 1.899 0.020 2 680 64 64 LEU HB3 H 1.523 0.020 2 681 64 64 LEU HD1 H 0.785 0.020 2 682 64 64 LEU HD2 H 0.612 0.020 2 683 64 64 LEU HG H 1.671 0.020 1 684 64 64 LEU C C 177.197 0.400 1 685 64 64 LEU CA C 55.656 0.400 1 686 64 64 LEU CB C 42.133 0.400 1 687 64 64 LEU CD1 C 27.546 0.400 1 688 64 64 LEU CD2 C 23.959 0.400 1 689 64 64 LEU CG C 26.865 0.400 1 690 64 64 LEU N N 115.447 0.400 1 691 65 65 LYS H H 7.656 0.020 1 692 65 65 LYS HA H 3.867 0.020 1 693 65 65 LYS HB2 H 1.955 0.020 2 694 65 65 LYS HB3 H 1.767 0.020 2 695 65 65 LYS HD2 H 1.674 0.020 2 696 65 65 LYS HD3 H 1.625 0.020 2 697 65 65 LYS HE2 H 2.948 0.020 2 698 65 65 LYS HE3 H 2.948 0.020 2 699 65 65 LYS HG2 H 1.346 0.020 2 700 65 65 LYS HG3 H 1.271 0.020 2 701 65 65 LYS C C 177.061 0.400 1 702 65 65 LYS CA C 56.681 0.400 1 703 65 65 LYS CB C 29.352 0.400 1 704 65 65 LYS CE C 42.960 0.400 1 705 65 65 LYS CG C 25.441 0.400 1 706 65 65 LYS N N 114.785 0.400 1 707 66 66 LEU H H 8.534 0.020 1 708 66 66 LEU HA H 4.195 0.020 1 709 66 66 LEU HB2 H 1.622 0.020 2 710 66 66 LEU HB3 H 1.298 0.020 2 711 66 66 LEU HD1 H 0.781 0.020 2 712 66 66 LEU HD2 H 0.780 0.020 2 713 66 66 LEU HG H 1.546 0.020 1 714 66 66 LEU C C 175.393 0.400 1 715 66 66 LEU CA C 54.933 0.400 1 716 66 66 LEU CB C 42.707 0.400 1 717 66 66 LEU CD1 C 26.113 0.400 1 718 66 66 LEU CD2 C 23.395 0.400 1 719 66 66 LEU CG C 27.124 0.400 1 720 66 66 LEU N N 119.400 0.400 1 721 67 67 LYS H H 8.041 0.020 1 722 67 67 LYS HA H 4.523 0.020 1 723 67 67 LYS HB2 H 1.763 0.020 2 724 67 67 LYS HB3 H 1.582 0.020 2 725 67 67 LYS HD2 H 1.648 0.020 2 726 67 67 LYS HD3 H 1.648 0.020 2 727 67 67 LYS HE2 H 2.958 0.020 2 728 67 67 LYS HE3 H 2.958 0.020 2 729 67 67 LYS HG2 H 1.548 0.020 2 730 67 67 LYS HG3 H 1.458 0.020 2 731 67 67 LYS CA C 54.312 0.400 1 732 67 67 LYS CB C 31.994 0.400 1 733 67 67 LYS N N 121.628 0.400 1 734 68 68 PRO HA H 4.194 0.020 1 735 68 68 PRO HB2 H 2.212 0.020 2 736 68 68 PRO HB3 H 1.804 0.020 2 737 68 68 PRO HD2 H 3.815 0.020 2 738 68 68 PRO HD3 H 3.571 0.020 2 739 68 68 PRO HG2 H 2.084 0.020 2 740 68 68 PRO HG3 H 1.986 0.020 2 741 68 68 PRO C C 176.609 0.400 1 742 68 68 PRO CA C 64.415 0.400 1 743 68 68 PRO CB C 32.305 0.400 1 744 68 68 PRO CD C 51.134 0.400 1 745 68 68 PRO CG C 28.251 0.400 1 746 69 69 ASN H H 8.790 0.020 1 747 69 69 ASN HA H 4.016 0.020 1 748 69 69 ASN HB2 H 2.877 0.020 2 749 69 69 ASN HB3 H 2.808 0.020 2 750 69 69 ASN C C 178.824 0.400 1 751 69 69 ASN CA C 54.967 0.400 1 752 69 69 ASN CB C 37.095 0.400 1 753 69 69 ASN N N 115.078 0.400 1 754 70 70 THR H H 7.755 0.020 1 755 70 70 THR HA H 3.983 0.020 1 756 70 70 THR HB H 4.045 0.020 1 757 70 70 THR HG2 H 1.166 0.020 1 758 70 70 THR C C 180.592 0.400 1 759 70 70 THR CA C 65.089 0.400 1 760 70 70 THR CB C 70.221 0.400 1 761 70 70 THR CG2 C 21.820 0.400 1 762 70 70 THR N N 115.352 0.400 1 763 71 71 LYS H H 8.306 0.020 1 764 71 71 LYS HA H 5.129 0.020 1 765 71 71 LYS HB2 H 1.699 0.020 2 766 71 71 LYS HB3 H 1.457 0.020 2 767 71 71 LYS HD2 H 1.581 0.020 2 768 71 71 LYS HD3 H 1.581 0.020 2 769 71 71 LYS HG2 H 1.380 0.020 2 770 71 71 LYS HG3 H 1.120 0.020 2 771 71 71 LYS C C 177.175 0.400 1 772 71 71 LYS CA C 55.569 0.400 1 773 71 71 LYS CB C 33.530 0.400 1 774 71 71 LYS CD C 30.224 0.400 1 775 71 71 LYS CE C 42.512 0.400 1 776 71 71 LYS CG C 25.829 0.400 1 777 71 71 LYS N N 124.901 0.400 1 778 72 72 ILE H H 9.150 0.020 1 779 72 72 ILE HA H 4.410 0.020 1 780 72 72 ILE HB H 1.908 0.020 1 781 72 72 ILE HD1 H 0.755 0.020 1 782 72 72 ILE HG12 H 1.455 0.020 2 783 72 72 ILE HG13 H 1.012 0.020 2 784 72 72 ILE HG2 H 0.820 0.020 1 785 72 72 ILE C C 178.360 0.400 1 786 72 72 ILE CA C 60.035 0.400 1 787 72 72 ILE CB C 41.141 0.400 1 788 72 72 ILE CD1 C 14.672 0.400 1 789 72 72 ILE CG1 C 27.658 0.400 1 790 72 72 ILE CG2 C 18.020 0.400 1 791 72 72 ILE N N 125.192 0.400 1 792 73 73 MET H H 8.637 0.020 1 793 73 73 MET HA H 5.117 0.020 1 794 73 73 MET HB2 H 2.039 0.020 2 795 73 73 MET HB3 H 2.039 0.020 2 796 73 73 MET HG2 H 2.601 0.020 2 797 73 73 MET HG3 H 2.528 0.020 2 798 73 73 MET C C 179.095 0.400 1 799 73 73 MET CA C 54.977 0.400 1 800 73 73 MET CB C 34.782 0.400 1 801 73 73 MET CG C 32.728 0.400 1 802 73 73 MET N N 124.184 0.400 1 803 74 74 MET H H 8.956 0.020 1 804 74 74 MET HA H 5.322 0.020 1 805 74 74 MET HB2 H 1.949 0.020 2 806 74 74 MET HB3 H 1.569 0.020 2 807 74 74 MET HG2 H 2.300 0.020 2 808 74 74 MET HG3 H 2.128 0.020 2 809 74 74 MET C C 178.476 0.400 1 810 74 74 MET CA C 54.915 0.400 1 811 74 74 MET CB C 36.115 0.400 1 812 74 74 MET CG C 33.346 0.400 1 813 74 74 MET N N 124.726 0.400 1 814 75 75 MET H H 9.128 0.020 1 815 75 75 MET HA H 5.133 0.020 1 816 75 75 MET HB2 H 2.208 0.020 2 817 75 75 MET HB3 H 1.961 0.020 2 818 75 75 MET HG2 H 2.615 0.020 2 819 75 75 MET HG3 H 2.550 0.020 2 820 75 75 MET C C 177.842 0.400 1 821 75 75 MET CA C 54.262 0.400 1 822 75 75 MET CB C 35.574 0.400 1 823 75 75 MET CG C 32.626 0.400 1 824 75 75 MET N N 123.869 0.400 1 825 76 76 GLY H H 8.727 0.020 1 826 76 76 GLY HA2 H 4.295 0.020 2 827 76 76 GLY HA3 H 4.253 0.020 2 828 76 76 GLY C C 180.165 0.400 1 829 76 76 GLY CA C 46.007 0.400 1 830 76 76 GLY N N 109.648 0.400 1 831 77 77 THR H H 8.287 0.020 1 832 77 77 THR HA H 4.819 0.020 1 833 77 77 THR HB H 4.218 0.020 1 834 77 77 THR HG2 H 1.239 0.020 1 835 77 77 THR C C 178.955 0.400 1 836 77 77 THR CA C 60.800 0.400 1 837 77 77 THR CB C 71.573 0.400 1 838 77 77 THR CG2 C 22.195 0.400 1 839 77 77 THR N N 113.452 0.400 1 840 78 78 ARG H H 8.884 0.020 1 841 78 78 ARG HA H 4.145 0.020 1 842 78 78 ARG HB2 H 1.890 0.020 2 843 78 78 ARG HB3 H 1.780 0.020 2 844 78 78 ARG HD2 H 3.295 0.020 2 845 78 78 ARG HD3 H 3.295 0.020 2 846 78 78 ARG HG2 H 1.658 0.020 2 847 78 78 ARG HG3 H 1.595 0.020 2 848 78 78 ARG C C 177.011 0.400 1 849 78 78 ARG CA C 56.913 0.400 1 850 78 78 ARG CB C 31.602 0.400 1 851 78 78 ARG CD C 44.395 0.400 1 852 78 78 ARG CG C 27.970 0.400 1 853 78 78 ARG N N 122.962 0.400 1 854 79 79 GLU H H 8.325 0.020 1 855 79 79 GLU HA H 4.215 0.020 1 856 79 79 GLU HB2 H 2.042 0.020 2 857 79 79 GLU HB3 H 1.905 0.020 2 858 79 79 GLU HG2 H 2.250 0.020 2 859 79 79 GLU HG3 H 2.250 0.020 2 860 79 79 GLU C C 176.784 0.400 1 861 79 79 GLU CA C 57.069 0.400 1 862 79 79 GLU CB C 30.874 0.400 1 863 79 79 GLU CG C 36.992 0.400 1 864 79 79 GLU N N 121.892 0.400 1 865 80 80 GLU H H 8.507 0.020 1 866 80 80 GLU HA H 4.289 0.020 1 867 80 80 GLU HB2 H 2.073 0.020 2 868 80 80 GLU HB3 H 1.878 0.020 2 869 80 80 GLU HG2 H 2.224 0.020 2 870 80 80 GLU HG3 H 2.224 0.020 2 871 80 80 GLU CA C 57.051 0.400 1 872 80 80 GLU CB C 30.750 0.400 1 873 80 80 GLU CG C 36.725 0.400 1 874 80 80 GLU N N 122.174 0.400 1 875 81 81 SER H H 7.948 0.020 1 876 81 81 SER CA C 60.335 0.400 1 877 81 81 SER CB C 64.770 0.400 1 878 81 81 SER N N 121.782 0.400 1 stop_ save_