data_17151 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with 1-{[(4-methylphenyl)thio]acetyl}piperidine. Seattle Structure Genomics Center for Infectious Disease (SSGCID) ; _BMRB_accession_number 17151 _BMRB_flat_file_name bmr17151.str _Entry_type original _Submission_date 2010-08-27 _Accession_date 2010-08-27 _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 Zheng Suxin . . 2 Barnwal 'Ravi Pratap' . . 3 Leeper Thomas . . 4 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 639 "13C chemical shifts" 363 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-01 original author . stop_ _Original_release_date 2010-11-01 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title Null _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 Zheng Suxin . . 2 Barnwal 'Ravi Pratap' . . 3 Leeper Thomas . . 4 Varani Gabriele . . 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 'FKBP in complex with 1-{[(4-methylphenyl)thio]acetyl}piperidine' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP $FKBP 1-{[(4-methylphenyl)thio]acetyl}piperidine $F191 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_FKBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP _Molecular_mass 13472.467 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GPGSMTVVTTESGLKYEDLT EGSGAEARAGQTVSVHYTGW LTDGQKFDSSKDRNDPFAFV LGGGMVIKGWDEGVQGMKVG GVRRLTIPPQLGYGARGAGG VIPPNATLVFEVELLDV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 THR 7 VAL 8 VAL 9 THR 10 THR 11 GLU 12 SER 13 GLY 14 LEU 15 LYS 16 TYR 17 GLU 18 ASP 19 LEU 20 THR 21 GLU 22 GLY 23 SER 24 GLY 25 ALA 26 GLU 27 ALA 28 ARG 29 ALA 30 GLY 31 GLN 32 THR 33 VAL 34 SER 35 VAL 36 HIS 37 TYR 38 THR 39 GLY 40 TRP 41 LEU 42 THR 43 ASP 44 GLY 45 GLN 46 LYS 47 PHE 48 ASP 49 SER 50 SER 51 LYS 52 ASP 53 ARG 54 ASN 55 ASP 56 PRO 57 PHE 58 ALA 59 PHE 60 VAL 61 LEU 62 GLY 63 GLY 64 GLY 65 MET 66 VAL 67 ILE 68 LYS 69 GLY 70 TRP 71 ASP 72 GLU 73 GLY 74 VAL 75 GLN 76 GLY 77 MET 78 LYS 79 VAL 80 GLY 81 GLY 82 VAL 83 ARG 84 ARG 85 LEU 86 THR 87 ILE 88 PRO 89 PRO 90 GLN 91 LEU 92 GLY 93 TYR 94 GLY 95 ALA 96 ARG 97 GLY 98 ALA 99 GLY 100 GLY 101 VAL 102 ILE 103 PRO 104 PRO 105 ASN 106 ALA 107 THR 108 LEU 109 VAL 110 PHE 111 GLU 112 VAL 113 GLU 114 LEU 115 LEU 116 ASP 117 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-24 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 16406 "peptidyl-prolyl cis-trans isomerase" 100.00 117 100.00 100.00 1.18e-76 BMRB 16491 entity_1 100.00 117 100.00 100.00 1.18e-76 PDB 2KE0 "Solution Structure Of Peptidyl-Prolyl Cis-Trans Isomerase From Burkholderia Pseudomallei" 100.00 117 100.00 100.00 1.18e-76 PDB 2KO7 "Solution Structure Of Peptidyl-Prolyl Cis-Trans Isomerase From Burkholderia Pseudomallei Complexed With Cycloheximide-N- Ethyle" 100.00 117 100.00 100.00 1.18e-76 PDB 2L2S "Solution Structure Of Peptidyl-Prolyl Cis-Trans Isomerase From Burkholderia Pseudomallei Complexed With 1-{[(4-Methylphenyl) Th" 100.00 117 100.00 100.00 1.18e-76 PDB 2Y78 "Crystal Structure Of Bpss1823, A Mip-Like Chaperone From Burkholderia Pseudomallei" 96.58 133 100.00 100.00 3.68e-74 PDB 3UF8 "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase With A G95a Surface Mutation From Burkholderia Pseudomall" 98.29 209 97.39 97.39 2.11e-72 PDB 3UQA "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation A54e From Burkholderia Pseudomallei" 98.29 209 97.39 97.39 3.22e-72 PDB 3UQB "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation D44g From Burkholderia Pseudomallei" 98.29 209 97.39 97.39 1.41e-71 PDB 3VAW "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation V3i From Burkholderia Pseudomallei " 98.29 209 97.39 98.26 8.35e-73 PDB 4DZ2 "Crystal Structure Of A Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation R92g From Burkholderia Pseudomallei Complexed " 95.73 113 99.11 99.11 1.54e-71 PDB 4DZ3 "Crystal Structure Of A Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation M61h From Burkholderia Pseudomallei Complexed " 95.73 113 99.11 99.11 5.41e-72 PDB 4FN2 "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation D44g From Burkholderia Pseudomallei" 98.29 209 97.39 97.39 1.41e-71 PDB 4G50 "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation D44g From Burkholderia Pseudomallei" 98.29 209 97.39 97.39 1.41e-71 PDB 4GGQ "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase From Burkholderia Pseudomallei Complexed With Cj40" 98.29 209 98.26 98.26 5.83e-73 PDB 4GIV "Crystal Structure Of A Smt Fusion Peptidyl-prolyl Cis-trans Isomerase With Surface Mutation D44g From Burkholderia Pseudomallei" 98.29 209 97.39 97.39 1.41e-71 EMBL CAH39299 "peptidyl-prolyl cis-trans isomerase [Burkholderia pseudomallei K96243]" 96.58 113 100.00 100.00 9.15e-74 EMBL CDU31864 "peptidyl-prolyl cis-trans isomerase [Burkholderia pseudomallei]" 96.58 113 100.00 100.00 9.15e-74 EMBL CFB51428 "peptidylprolyl isomerase [Burkholderia pseudomallei]" 96.58 113 100.00 100.00 9.15e-74 EMBL CFD89802 "peptidylprolyl isomerase [Burkholderia pseudomallei]" 96.58 113 100.00 100.00 9.15e-74 EMBL CFD92609 "peptidylprolyl isomerase [Burkholderia pseudomallei]" 96.58 113 99.12 99.12 3.28e-73 GB ABA51599 "peptidyl-prolyl cis-trans isomerase [Burkholderia pseudomallei 1710b]" 96.58 113 100.00 100.00 9.15e-74 GB ABC34056 "FK506-binding protein [Burkholderia thailandensis E264]" 96.58 113 98.23 99.12 1.28e-72 GB ABN85861 "FKBP-type peptidyl-prolyl cis-trans isomerase [Burkholderia pseudomallei 668]" 96.58 113 100.00 100.00 9.15e-74 GB ABN94560 "peptidyl-prolyl cis-trans isomerase, FKBP-type [Burkholderia pseudomallei 1106a]" 96.58 113 99.12 99.12 3.28e-73 GB AFI70186 "peptidyl-prolyl cis-trans isomerase [Burkholderia pseudomallei 1026b]" 96.58 113 100.00 100.00 9.15e-74 REF WP_004525093 "MULTISPECIES: peptidyl-prolyl cis-trans isomerase [Burkholderia]" 96.58 113 100.00 100.00 9.15e-74 REF WP_004537279 "peptidyl-prolyl cis-trans isomerase [Burkholderia pseudomallei]" 96.58 113 99.12 99.12 3.28e-73 REF WP_009895623 "peptidyl-prolyl cis-trans isomerase [Burkholderia thailandensis]" 96.58 113 98.23 99.12 1.28e-72 REF WP_010110204 "peptidyl-prolyl cis-trans isomerase [Burkholderia oklahomensis]" 96.58 113 98.23 98.23 7.11e-72 REF WP_010120234 "peptidyl-prolyl cis-trans isomerase [Burkholderia oklahomensis]" 96.58 113 98.23 99.12 9.87e-73 stop_ save_ ############# # Ligands # ############# save_F191 _Saveframe_category ligand _Mol_type non-polymer _Name_common 1-{[(4-methylphenyl)thio]acetyl}piperidine _BMRB_code . _PDB_code 2l2s _Molecular_mass 331.279 _Mol_charge . _Mol_paramagnetic no _Mol_aromatic yes _Details Cc2ccc(SCC(=O)N1CCCCC1)cc2 _Mol_thiol_state 'all disulfide bound' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP 'Burkholderia pseudomallei' 28450 Bacteria . Burkholderia pseudomallei 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 $FKBP 'recombinant technology' . Escherichia coli . RIL 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FKBP . mM 0.6 1.5 '[U-99% 13C; U-99% 15N]' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' KCl 100 mM . . 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FKBP . mM 0.6 1.5 '[U-99% 13C; U-99% 15N]' D2O 100 % . . 'natural abundance' KCl 100 mM . . 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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 7 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 4.71 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CYANA $Analysis stop_ loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FKBP _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 3 3 GLY H H 8.688 0.020 1 2 3 3 GLY HA2 H 4.007 0.020 2 3 3 3 GLY HA3 H 4.007 0.020 2 4 3 3 GLY N N 110.187 0.400 1 5 4 4 SER H H 8.325 0.020 1 6 4 4 SER HA H 4.483 0.020 1 7 4 4 SER HB2 H 3.891 0.020 2 8 4 4 SER HB3 H 3.891 0.020 2 9 4 4 SER CA C 58.303 0.400 1 10 4 4 SER CB C 63.658 0.400 1 11 4 4 SER N N 115.824 0.400 1 12 5 5 MET H H 8.649 0.020 1 13 5 5 MET HA H 4.563 0.020 1 14 5 5 MET HB2 H 2.116 0.020 2 15 5 5 MET HB3 H 2.165 0.020 2 16 5 5 MET HG2 H 2.602 0.020 2 17 5 5 MET HG3 H 2.587 0.020 2 18 5 5 MET CA C 55.530 0.400 1 19 5 5 MET CB C 32.341 0.400 1 20 5 5 MET CG C 32.294 0.400 1 21 5 5 MET N N 122.492 0.400 1 22 6 6 THR H H 8.269 0.020 1 23 6 6 THR HA H 4.324 0.020 1 24 6 6 THR HB H 4.162 0.020 1 25 6 6 THR HG2 H 1.157 0.020 1 26 6 6 THR CA C 62.070 0.400 1 27 6 6 THR CB C 69.650 0.400 1 28 6 6 THR CG2 C 21.815 0.400 1 29 6 6 THR N N 116.141 0.400 1 30 7 7 VAL H H 8.089 0.020 1 31 7 7 VAL HA H 4.221 0.020 1 32 7 7 VAL HB H 1.911 0.020 1 33 7 7 VAL HG1 H 0.860 0.020 2 34 7 7 VAL HG2 H 0.860 0.020 2 35 7 7 VAL CA C 62.038 0.400 1 36 7 7 VAL CB C 33.316 0.400 1 37 7 7 VAL CG1 C 21.523 0.400 1 38 7 7 VAL CG2 C 21.523 0.400 1 39 7 7 VAL N N 124.597 0.400 1 40 8 8 VAL H H 9.041 0.020 1 41 8 8 VAL HA H 3.893 0.020 1 42 8 8 VAL HB H 0.546 0.020 1 43 8 8 VAL HG1 H 0.587 0.020 2 44 8 8 VAL HG2 H 0.641 0.020 2 45 8 8 VAL CA C 61.831 0.400 1 46 8 8 VAL CB C 33.156 0.400 1 47 8 8 VAL CG1 C 21.073 0.400 1 48 8 8 VAL CG2 C 21.020 0.400 1 49 8 8 VAL N N 132.512 0.400 1 50 9 9 THR H H 8.232 0.020 1 51 9 9 THR HA H 5.286 0.020 1 52 9 9 THR HB H 3.914 0.020 1 53 9 9 THR HG2 H 1.197 0.020 1 54 9 9 THR CA C 60.806 0.400 1 55 9 9 THR CB C 69.597 0.400 1 56 9 9 THR CG2 C 20.728 0.400 1 57 9 9 THR N N 121.392 0.400 1 58 10 10 THR H H 9.324 0.020 1 59 10 10 THR HA H 4.715 0.020 1 60 10 10 THR HG2 H 1.273 0.020 1 61 10 10 THR CA C 60.045 0.400 1 62 10 10 THR CB C 69.634 0.400 1 63 10 10 THR CG2 C 21.820 0.400 1 64 10 10 THR N N 119.836 0.400 1 65 11 11 GLU H H 9.087 0.020 1 66 11 11 GLU HA H 4.050 0.020 1 67 11 11 GLU HB2 H 2.102 0.020 2 68 11 11 GLU HB3 H 2.102 0.020 2 69 11 11 GLU HG2 H 2.391 0.020 2 70 11 11 GLU HG3 H 2.391 0.020 2 71 11 11 GLU CA C 59.000 0.400 1 72 11 11 GLU CB C 29.527 0.400 1 73 11 11 GLU CG C 36.547 0.400 1 74 11 11 GLU N N 120.667 0.400 1 75 12 12 SER H H 8.447 0.020 1 76 12 12 SER HA H 4.332 0.020 1 77 12 12 SER HB2 H 3.893 0.020 2 78 12 12 SER HB3 H 4.057 0.020 2 79 12 12 SER CA C 58.349 0.400 1 80 12 12 SER CB C 63.008 0.400 1 81 12 12 SER N N 114.375 0.400 1 82 13 13 GLY H H 7.823 0.020 1 83 13 13 GLY HA2 H 3.452 0.020 2 84 13 13 GLY HA3 H 4.399 0.020 2 85 13 13 GLY CA C 44.293 0.400 1 86 13 13 GLY N N 108.982 0.400 1 87 14 14 LEU H H 7.522 0.020 1 88 14 14 LEU HA H 3.993 0.020 1 89 14 14 LEU HB2 H 1.272 0.020 2 90 14 14 LEU HB3 H 2.213 0.020 2 91 14 14 LEU HD1 H 0.900 0.020 2 92 14 14 LEU HD2 H 1.125 0.020 2 93 14 14 LEU HG H 1.679 0.020 1 94 14 14 LEU CA C 56.152 0.400 1 95 14 14 LEU CB C 41.762 0.400 1 96 14 14 LEU CD1 C 25.788 0.400 1 97 14 14 LEU CD2 C 25.609 0.400 1 98 14 14 LEU CG C 27.130 0.400 1 99 14 14 LEU N N 123.918 0.400 1 100 15 15 LYS H H 7.761 0.020 1 101 15 15 LYS HA H 5.984 0.020 1 102 15 15 LYS HB2 H 1.689 0.020 2 103 15 15 LYS HB3 H 1.689 0.020 2 104 15 15 LYS HD2 H 1.584 0.020 2 105 15 15 LYS HD3 H 1.584 0.020 2 106 15 15 LYS HE2 H 2.911 0.020 2 107 15 15 LYS HE3 H 2.909 0.020 2 108 15 15 LYS HG2 H 1.481 0.020 2 109 15 15 LYS HG3 H 1.610 0.020 2 110 15 15 LYS CA C 54.107 0.400 1 111 15 15 LYS CB C 36.174 0.400 1 112 15 15 LYS CD C 29.572 0.400 1 113 15 15 LYS CE C 42.101 0.400 1 114 15 15 LYS CG C 25.786 0.400 1 115 15 15 LYS N N 123.542 0.400 1 116 16 16 TYR H H 9.295 0.020 1 117 16 16 TYR HA H 6.015 0.020 1 118 16 16 TYR HB2 H 2.883 0.020 2 119 16 16 TYR HB3 H 2.845 0.020 2 120 16 16 TYR HD1 H 6.559 0.020 1 121 16 16 TYR HD2 H 6.559 0.020 1 122 16 16 TYR HE1 H 6.659 0.020 1 123 16 16 TYR HE2 H 6.659 0.020 1 124 16 16 TYR CA C 55.726 0.400 1 125 16 16 TYR CB C 43.208 0.400 1 126 16 16 TYR CD1 C 132.294 0.400 1 127 16 16 TYR CD2 C 132.294 0.400 1 128 16 16 TYR CE1 C 117.795 0.400 1 129 16 16 TYR CE2 C 117.795 0.400 1 130 16 16 TYR N N 117.894 0.400 1 131 17 17 GLU H H 8.760 0.020 1 132 17 17 GLU HA H 4.880 0.020 1 133 17 17 GLU HB2 H 1.896 0.020 2 134 17 17 GLU HB3 H 1.896 0.020 2 135 17 17 GLU HG2 H 2.022 0.020 2 136 17 17 GLU CA C 54.889 0.400 1 137 17 17 GLU CB C 34.854 0.400 1 138 17 17 GLU CG C 35.535 0.400 1 139 17 17 GLU N N 118.333 0.400 1 140 18 18 ASP H H 9.643 0.020 1 141 18 18 ASP HA H 5.335 0.020 1 142 18 18 ASP HB2 H 2.210 0.020 2 143 18 18 ASP HB3 H 2.707 0.020 2 144 18 18 ASP CA C 55.621 0.400 1 145 18 18 ASP CB C 40.886 0.400 1 146 18 18 ASP N N 127.293 0.400 1 147 19 19 LEU H H 8.648 0.020 1 148 19 19 LEU HA H 4.309 0.020 1 149 19 19 LEU HB2 H 1.661 0.020 2 150 19 19 LEU HB3 H 1.661 0.020 2 151 19 19 LEU HD1 H 0.759 0.020 2 152 19 19 LEU HD2 H 0.898 0.020 2 153 19 19 LEU CA C 56.924 0.400 1 154 19 19 LEU CB C 40.958 0.400 1 155 19 19 LEU CD1 C 22.104 0.400 1 156 19 19 LEU CD2 C 25.975 0.400 1 157 19 19 LEU CG C 26.851 0.400 1 158 19 19 LEU N N 128.620 0.400 1 159 20 20 THR H H 8.184 0.020 1 160 20 20 THR HA H 4.415 0.020 1 161 20 20 THR HB H 3.953 0.020 1 162 20 20 THR HG2 H 1.208 0.020 1 163 20 20 THR CA C 61.830 0.400 1 164 20 20 THR CB C 72.196 0.400 1 165 20 20 THR CG2 C 22.010 0.400 1 166 20 20 THR N N 112.527 0.400 1 167 21 21 GLU H H 9.356 0.020 1 168 21 21 GLU HA H 4.407 0.020 1 169 21 21 GLU HB2 H 2.002 0.020 2 170 21 21 GLU HB3 H 2.002 0.020 2 171 21 21 GLU HG2 H 2.343 0.020 2 172 21 21 GLU HG3 H 2.343 0.020 2 173 21 21 GLU CA C 56.036 0.400 1 174 21 21 GLU CB C 30.424 0.400 1 175 21 21 GLU CG C 36.672 0.400 1 176 21 21 GLU N N 130.084 0.400 1 177 22 22 GLY H H 9.104 0.020 1 178 22 22 GLY HA2 H 3.486 0.020 2 179 22 22 GLY HA3 H 3.766 0.020 2 180 22 22 GLY CA C 45.272 0.400 1 181 22 22 GLY N N 113.979 0.400 1 182 23 23 SER H H 8.065 0.020 1 183 23 23 SER HA H 4.704 0.020 1 184 23 23 SER HB2 H 3.805 0.020 2 185 23 23 SER HB3 H 3.955 0.020 2 186 23 23 SER CA C 57.375 0.400 1 187 23 23 SER CB C 64.766 0.400 1 188 23 23 SER N N 111.705 0.400 1 189 24 24 GLY H H 8.425 0.020 1 190 24 24 GLY HA2 H 4.358 0.020 2 191 24 24 GLY HA3 H 3.723 0.020 2 192 24 24 GLY CA C 43.987 0.400 1 193 24 24 GLY N N 111.363 0.400 1 194 25 25 ALA H H 8.372 0.020 1 195 25 25 ALA HA H 4.087 0.020 1 196 25 25 ALA HB H 1.320 0.020 1 197 25 25 ALA CA C 52.330 0.400 1 198 25 25 ALA CB C 19.625 0.400 1 199 25 25 ALA N N 123.634 0.400 1 200 26 26 GLU H H 8.224 0.020 1 201 26 26 GLU HA H 4.532 0.020 1 202 26 26 GLU HB2 H 1.781 0.020 2 203 26 26 GLU HB3 H 1.781 0.020 2 204 26 26 GLU HG2 H 2.030 0.020 2 205 26 26 GLU HG3 H 2.030 0.020 2 206 26 26 GLU CA C 55.317 0.400 1 207 26 26 GLU CB C 32.326 0.400 1 208 26 26 GLU CG C 36.677 0.400 1 209 26 26 GLU N N 119.171 0.400 1 210 27 27 ALA H H 8.950 0.020 1 211 27 27 ALA HA H 4.589 0.020 1 212 27 27 ALA HB H 1.187 0.020 1 213 27 27 ALA CA C 53.435 0.400 1 214 27 27 ALA CB C 19.166 0.400 1 215 27 27 ALA N N 127.516 0.400 1 216 28 28 ARG H H 8.379 0.020 1 217 28 28 ARG HA H 4.583 0.020 1 218 28 28 ARG HB2 H 1.550 0.020 2 219 28 28 ARG HB3 H 1.793 0.020 2 220 28 28 ARG HD2 H 3.133 0.020 2 221 28 28 ARG HD3 H 3.133 0.020 2 222 28 28 ARG HG2 H 1.532 0.020 2 223 28 28 ARG HG3 H 1.532 0.020 2 224 28 28 ARG CA C 53.314 0.400 1 225 28 28 ARG CB C 33.431 0.400 1 226 28 28 ARG CD C 43.173 0.400 1 227 28 28 ARG CG C 26.868 0.400 1 228 28 28 ARG N N 124.132 0.400 1 229 29 29 ALA H H 8.380 0.020 1 230 29 29 ALA HA H 3.615 0.020 1 231 29 29 ALA HB H 1.309 0.020 1 232 29 29 ALA CA C 53.342 0.400 1 233 29 29 ALA CB C 17.729 0.400 1 234 29 29 ALA N N 122.166 0.400 1 235 30 30 GLY H H 9.069 0.020 1 236 30 30 GLY HA2 H 3.586 0.020 2 237 30 30 GLY HA3 H 4.343 0.020 2 238 30 30 GLY CA C 45.245 0.400 1 239 30 30 GLY N N 110.935 0.400 1 240 31 31 GLN H H 7.641 0.020 1 241 31 31 GLN HA H 4.345 0.020 1 242 31 31 GLN HB2 H 2.117 0.020 2 243 31 31 GLN HB3 H 2.245 0.020 2 244 31 31 GLN HE21 H 6.567 0.020 2 245 31 31 GLN HE22 H 7.353 0.020 2 246 31 31 GLN HG2 H 2.247 0.020 2 247 31 31 GLN HG3 H 2.447 0.020 2 248 31 31 GLN CA C 56.009 0.400 1 249 31 31 GLN CB C 29.784 0.400 1 250 31 31 GLN CG C 34.299 0.400 1 251 31 31 GLN N N 119.781 0.400 1 252 31 31 GLN NE2 N 109.236 0.400 1 253 32 32 THR H H 8.765 0.020 1 254 32 32 THR HA H 4.508 0.020 1 255 32 32 THR HB H 3.911 0.020 1 256 32 32 THR HG2 H 0.855 0.020 1 257 32 32 THR CA C 62.801 0.400 1 258 32 32 THR CB C 68.129 0.400 1 259 32 32 THR CG2 C 20.900 0.400 1 260 32 32 THR N N 119.638 0.400 1 261 33 33 VAL H H 8.381 0.020 1 262 33 33 VAL HA H 4.749 0.020 1 263 33 33 VAL HB H 1.936 0.020 1 264 33 33 VAL HG1 H 0.112 0.020 2 265 33 33 VAL HG2 H 0.712 0.020 2 266 33 33 VAL CA C 58.273 0.400 1 267 33 33 VAL CB C 33.001 0.400 1 268 33 33 VAL CG1 C 19.355 0.400 1 269 33 33 VAL CG2 C 22.890 0.400 1 270 33 33 VAL N N 120.417 0.400 1 271 34 34 SER H H 7.917 0.020 1 272 34 34 SER HA H 5.327 0.020 1 273 34 34 SER HB2 H 3.504 0.020 2 274 34 34 SER CA C 56.224 0.400 1 275 34 34 SER CB C 64.640 0.400 1 276 34 34 SER N N 113.729 0.400 1 277 35 35 VAL H H 9.562 0.020 1 278 35 35 VAL HA H 5.757 0.020 1 279 35 35 VAL HB H 2.446 0.020 1 280 35 35 VAL HG1 H 0.892 0.020 2 281 35 35 VAL HG2 H 1.311 0.020 2 282 35 35 VAL CA C 58.197 0.400 1 283 35 35 VAL CB C 35.603 0.400 1 284 35 35 VAL CG1 C 21.720 0.400 1 285 35 35 VAL CG2 C 19.776 0.400 1 286 35 35 VAL N N 118.118 0.400 1 287 36 36 HIS H H 8.836 0.020 1 288 36 36 HIS HA H 5.812 0.020 1 289 36 36 HIS HB2 H 2.785 0.020 2 290 36 36 HIS HB3 H 2.958 0.020 2 291 36 36 HIS HD2 H 7.016 0.020 1 292 36 36 HIS HE1 H 7.143 0.020 1 293 36 36 HIS CA C 54.529 0.400 1 294 36 36 HIS CB C 35.800 0.400 1 295 36 36 HIS CD2 C 117.846 0.400 1 296 36 36 HIS CE1 C 136.520 0.400 1 297 36 36 HIS N N 117.944 0.400 1 298 37 37 TYR H H 9.589 0.020 1 299 37 37 TYR HA H 6.256 0.020 1 300 37 37 TYR HB2 H 3.126 0.020 2 301 37 37 TYR HB3 H 3.044 0.020 2 302 37 37 TYR HD1 H 7.024 0.020 1 303 37 37 TYR HD2 H 7.024 0.020 1 304 37 37 TYR HE1 H 6.702 0.020 1 305 37 37 TYR HE2 H 6.702 0.020 1 306 37 37 TYR CA C 56.105 0.400 1 307 37 37 TYR CB C 43.870 0.400 1 308 37 37 TYR CD1 C 133.200 0.400 1 309 37 37 TYR CD2 C 133.200 0.400 1 310 37 37 TYR CE1 C 117.674 0.400 1 311 37 37 TYR CE2 C 117.674 0.400 1 312 37 37 TYR N N 116.501 0.400 1 313 38 38 THR H H 8.469 0.020 1 314 38 38 THR HA H 4.353 0.020 1 315 38 38 THR HB H 3.427 0.020 1 316 38 38 THR HG2 H 0.101 0.020 1 317 38 38 THR CA C 63.093 0.400 1 318 38 38 THR CB C 71.410 0.400 1 319 38 38 THR CG2 C 21.847 0.400 1 320 38 38 THR N N 117.124 0.400 1 321 39 39 GLY H H 8.377 0.020 1 322 39 39 GLY HA2 H 4.683 0.020 2 323 39 39 GLY HA3 H 2.010 0.020 2 324 39 39 GLY CA C 44.723 0.400 1 325 39 39 GLY N N 113.101 0.400 1 326 40 40 TRP H H 9.696 0.020 1 327 40 40 TRP HA H 5.543 0.020 1 328 40 40 TRP HB2 H 2.867 0.020 2 329 40 40 TRP HB3 H 3.226 0.020 2 330 40 40 TRP HD1 H 7.085 0.020 1 331 40 40 TRP HE1 H 10.379 0.020 1 332 40 40 TRP HE3 H 7.480 0.020 1 333 40 40 TRP HH2 H 7.040 0.020 1 334 40 40 TRP HZ2 H 7.403 0.020 1 335 40 40 TRP HZ3 H 6.880 0.020 1 336 40 40 TRP CA C 56.986 0.400 1 337 40 40 TRP CB C 34.059 0.400 1 338 40 40 TRP CD1 C 127.001 0.400 1 339 40 40 TRP CE3 C 121.121 0.400 1 340 40 40 TRP CH2 C 123.533 0.400 1 341 40 40 TRP CZ2 C 115.221 0.400 1 342 40 40 TRP CZ3 C 121.385 0.400 1 343 40 40 TRP N N 123.671 0.400 1 344 40 40 TRP NE1 N 129.727 0.400 1 345 41 41 LEU H H 8.741 0.020 1 346 41 41 LEU HA H 5.050 0.020 1 347 41 41 LEU HB2 H 1.921 0.020 2 348 41 41 LEU HB3 H 2.436 0.020 2 349 41 41 LEU HD1 H 1.048 0.020 2 350 41 41 LEU HD2 H 0.832 0.020 2 351 41 41 LEU HG H 1.944 0.020 1 352 41 41 LEU CA C 53.652 0.400 1 353 41 41 LEU CB C 41.849 0.400 1 354 41 41 LEU CD1 C 25.490 0.400 1 355 41 41 LEU CD2 C 23.012 0.400 1 356 41 41 LEU CG C 27.824 0.400 1 357 41 41 LEU N N 119.233 0.400 1 358 42 42 THR H H 9.425 0.020 1 359 42 42 THR HA H 3.988 0.020 1 360 42 42 THR HB H 4.443 0.020 1 361 42 42 THR HG2 H 1.276 0.020 1 362 42 42 THR CA C 64.740 0.400 1 363 42 42 THR CB C 68.470 0.400 1 364 42 42 THR CG2 C 22.480 0.400 1 365 42 42 THR N N 112.734 0.400 1 366 43 43 ASP H H 7.732 0.020 1 367 43 43 ASP HA H 4.551 0.020 1 368 43 43 ASP HB2 H 2.642 0.020 2 369 43 43 ASP HB3 H 3.050 0.020 2 370 43 43 ASP CA C 53.442 0.400 1 371 43 43 ASP CB C 39.930 0.400 1 372 43 43 ASP N N 118.888 0.400 1 373 44 44 GLY H H 8.106 0.020 1 374 44 44 GLY HA2 H 3.545 0.020 2 375 44 44 GLY HA3 H 4.321 0.020 2 376 44 44 GLY CA C 44.845 0.400 1 377 44 44 GLY N N 107.828 0.400 1 378 45 45 GLN H H 8.368 0.020 1 379 45 45 GLN HA H 4.341 0.020 1 380 45 45 GLN HB2 H 2.118 0.020 2 381 45 45 GLN HB3 H 2.245 0.020 2 382 45 45 GLN HE21 H 6.905 0.020 2 383 45 45 GLN HE22 H 8.306 0.020 2 384 45 45 GLN HG2 H 2.260 0.020 2 385 45 45 GLN HG3 H 2.442 0.020 2 386 45 45 GLN CA C 56.895 0.400 1 387 45 45 GLN CB C 29.744 0.400 1 388 45 45 GLN CG C 34.287 0.400 1 389 45 45 GLN N N 121.457 0.400 1 390 45 45 GLN NE2 N 114.134 0.400 1 391 46 46 LYS H H 8.926 0.020 1 392 46 46 LYS HA H 4.501 0.020 1 393 46 46 LYS HB2 H 1.632 0.020 2 394 46 46 LYS HB3 H 1.737 0.020 2 395 46 46 LYS HD2 H 1.455 0.020 2 396 46 46 LYS HD3 H 1.455 0.020 2 397 46 46 LYS HE2 H 2.750 0.020 2 398 46 46 LYS HE3 H 2.750 0.020 2 399 46 46 LYS HG2 H 0.799 0.020 2 400 46 46 LYS HG3 H 0.802 0.020 2 401 46 46 LYS CA C 55.891 0.400 1 402 46 46 LYS CB C 32.968 0.400 1 403 46 46 LYS CD C 29.559 0.400 1 404 46 46 LYS CE C 40.809 0.400 1 405 46 46 LYS CG C 24.583 0.400 1 406 46 46 LYS N N 129.026 0.400 1 407 47 47 PHE H H 8.445 0.020 1 408 47 47 PHE HA H 5.086 0.020 1 409 47 47 PHE HB2 H 3.157 0.020 2 410 47 47 PHE HB3 H 2.597 0.020 2 411 47 47 PHE HD1 H 6.864 0.020 1 412 47 47 PHE HD2 H 6.864 0.020 1 413 47 47 PHE HE1 H 7.005 0.020 1 414 47 47 PHE HE2 H 7.005 0.020 1 415 47 47 PHE HZ H 6.652 0.020 1 416 47 47 PHE CA C 56.249 0.400 1 417 47 47 PHE CB C 40.799 0.400 1 418 47 47 PHE CD1 C 132.488 0.400 1 419 47 47 PHE CD2 C 132.488 0.400 1 420 47 47 PHE CE1 C 130.951 0.400 1 421 47 47 PHE CE2 C 130.951 0.400 1 422 47 47 PHE N N 123.429 0.400 1 423 48 48 ASP H H 6.666 0.020 1 424 48 48 ASP HA H 4.820 0.020 1 425 48 48 ASP HB2 H 2.204 0.020 2 426 48 48 ASP HB3 H 3.438 0.020 2 427 48 48 ASP CA C 55.734 0.400 1 428 48 48 ASP CB C 44.782 0.400 1 429 48 48 ASP N N 117.540 0.400 1 430 49 49 SER H H 8.083 0.020 1 431 49 49 SER HA H 4.637 0.020 1 432 49 49 SER HB2 H 3.508 0.020 2 433 49 49 SER HB3 H 3.838 0.020 2 434 49 49 SER CB C 64.759 0.400 1 435 49 49 SER N N 116.585 0.400 1 436 50 50 SER H H 7.914 0.020 1 437 50 50 SER HA H 4.052 0.020 1 438 50 50 SER HB2 H 3.613 0.020 2 439 50 50 SER HB3 H 3.613 0.020 2 440 50 50 SER CA C 61.643 0.400 1 441 50 50 SER CB C 61.150 0.400 1 442 50 50 SER N N 124.584 0.400 1 443 51 51 LYS H H 7.723 0.020 1 444 51 51 LYS HA H 3.498 0.020 1 445 51 51 LYS HB2 H 1.366 0.020 2 446 51 51 LYS HB3 H 1.548 0.020 2 447 51 51 LYS HD2 H 1.324 0.020 2 448 51 51 LYS HD3 H 1.324 0.020 2 449 51 51 LYS HE2 H 2.644 0.020 2 450 51 51 LYS HE3 H 2.644 0.020 2 451 51 51 LYS HG2 H 0.516 0.020 2 452 51 51 LYS HG3 H 0.937 0.020 2 453 51 51 LYS CA C 58.588 0.400 1 454 51 51 LYS CB C 31.838 0.400 1 455 51 51 LYS CD C 28.359 0.400 1 456 51 51 LYS CE C 41.177 0.400 1 457 51 51 LYS CG C 25.470 0.400 1 458 51 51 LYS N N 124.192 0.400 1 459 52 52 ASP H H 7.306 0.020 1 460 52 52 ASP HA H 4.299 0.020 1 461 52 52 ASP HB2 H 2.643 0.020 2 462 52 52 ASP HB3 H 2.773 0.020 2 463 52 52 ASP CA C 56.690 0.400 1 464 52 52 ASP CB C 40.406 0.400 1 465 52 52 ASP N N 118.965 0.400 1 466 53 53 ARG H H 6.924 0.020 1 467 53 53 ARG HA H 4.485 0.020 1 468 53 53 ARG HB2 H 1.895 0.020 2 469 53 53 ARG HB3 H 2.069 0.020 2 470 53 53 ARG HD2 H 3.286 0.020 2 471 53 53 ARG HD3 H 3.286 0.020 2 472 53 53 ARG HG2 H 1.680 0.020 2 473 53 53 ARG HG3 H 1.680 0.020 2 474 53 53 ARG CA C 55.735 0.400 1 475 53 53 ARG CB C 31.300 0.400 1 476 53 53 ARG CD C 43.184 0.400 1 477 53 53 ARG CG C 28.569 0.400 1 478 53 53 ARG N N 114.823 0.400 1 479 54 54 ASN H H 7.840 0.020 1 480 54 54 ASN HA H 4.377 0.020 1 481 54 54 ASN HB2 H 2.668 0.020 2 482 54 54 ASN HB3 H 3.190 0.020 2 483 54 54 ASN HD21 H 6.905 0.020 2 484 54 54 ASN HD22 H 7.695 0.020 2 485 54 54 ASN CA C 54.280 0.400 1 486 54 54 ASN CB C 37.764 0.400 1 487 54 54 ASN N N 117.300 0.400 1 488 54 54 ASN ND2 N 112.795 0.400 1 489 55 55 ASP H H 7.628 0.020 1 490 55 55 ASP HA H 5.382 0.020 1 491 55 55 ASP HB2 H 2.412 0.020 2 492 55 55 ASP HB3 H 2.793 0.020 2 493 55 55 ASP CA C 51.663 0.400 1 494 55 55 ASP CB C 43.278 0.400 1 495 55 55 ASP N N 115.762 0.400 1 496 56 56 PRO HA H 4.041 0.020 1 497 56 56 PRO HB2 H 1.373 0.020 2 498 56 56 PRO HB3 H 1.550 0.020 2 499 56 56 PRO HD2 H 3.609 0.020 2 500 56 56 PRO HD3 H 3.838 0.020 2 501 56 56 PRO HG2 H 1.384 0.020 2 502 56 56 PRO HG3 H 1.832 0.020 2 503 56 56 PRO CA C 63.123 0.400 1 504 56 56 PRO CB C 32.263 0.400 1 505 56 56 PRO CD C 50.453 0.400 1 506 56 56 PRO CG C 26.896 0.400 1 507 57 57 PHE H H 9.200 0.020 1 508 57 57 PHE HA H 4.899 0.020 1 509 57 57 PHE HB2 H 3.266 0.020 2 510 57 57 PHE HB3 H 3.538 0.020 2 511 57 57 PHE HD1 H 7.335 0.020 1 512 57 57 PHE HD2 H 7.335 0.020 1 513 57 57 PHE HE1 H 6.970 0.020 1 514 57 57 PHE HE2 H 6.970 0.020 1 515 57 57 PHE HZ H 6.616 0.020 1 516 57 57 PHE CA C 57.074 0.400 1 517 57 57 PHE CB C 42.331 0.400 1 518 57 57 PHE CD1 C 131.410 0.400 1 519 57 57 PHE CD2 C 131.410 0.400 1 520 57 57 PHE CE1 C 131.488 0.400 1 521 57 57 PHE CE2 C 131.488 0.400 1 522 57 57 PHE CZ C 129.593 0.400 1 523 57 57 PHE N N 124.312 0.400 1 524 58 58 ALA H H 7.859 0.020 1 525 58 58 ALA HA H 5.961 0.020 1 526 58 58 ALA HB H 1.087 0.020 1 527 58 58 ALA CA C 49.509 0.400 1 528 58 58 ALA CB C 21.510 0.400 1 529 58 58 ALA N N 130.471 0.400 1 530 59 59 PHE H H 8.446 0.020 1 531 59 59 PHE HA H 4.685 0.020 1 532 59 59 PHE HB2 H 2.717 0.020 2 533 59 59 PHE HB3 H 3.076 0.020 2 534 59 59 PHE HD1 H 7.081 0.020 1 535 59 59 PHE HD2 H 7.081 0.020 1 536 59 59 PHE HE1 H 7.352 0.020 1 537 59 59 PHE HE2 H 7.352 0.020 1 538 59 59 PHE HZ H 6.975 0.020 1 539 59 59 PHE CA C 55.434 0.400 1 540 59 59 PHE CB C 40.859 0.400 1 541 59 59 PHE CD1 C 133.378 0.400 1 542 59 59 PHE CD2 C 133.378 0.400 1 543 59 59 PHE CE1 C 131.300 0.400 1 544 59 59 PHE CE2 C 131.300 0.400 1 545 59 59 PHE CZ C 129.600 0.400 1 546 59 59 PHE N N 115.466 0.400 1 547 60 60 VAL H H 8.170 0.020 1 548 60 60 VAL HA H 4.077 0.020 1 549 60 60 VAL HB H 1.967 0.020 1 550 60 60 VAL HG1 H 0.647 0.020 2 551 60 60 VAL HG2 H 0.928 0.020 2 552 60 60 VAL CA C 61.882 0.400 1 553 60 60 VAL CB C 31.591 0.400 1 554 60 60 VAL CG1 C 20.588 0.400 1 555 60 60 VAL CG2 C 20.888 0.400 1 556 60 60 VAL N N 120.094 0.400 1 557 61 61 LEU H H 8.864 0.020 1 558 61 61 LEU HA H 4.244 0.020 1 559 61 61 LEU HB2 H 1.144 0.020 2 560 61 61 LEU HB3 H 2.011 0.020 2 561 61 61 LEU HD1 H 0.620 0.020 2 562 61 61 LEU HD2 H 1.163 0.020 2 563 61 61 LEU HG H 1.343 0.020 1 564 61 61 LEU CA C 56.384 0.400 1 565 61 61 LEU CB C 41.722 0.400 1 566 61 61 LEU CD1 C 26.932 0.400 1 567 61 61 LEU CD2 C 25.867 0.400 1 568 61 61 LEU CG C 27.135 0.400 1 569 61 61 LEU N N 134.471 0.400 1 570 62 62 GLY H H 9.630 0.020 1 571 62 62 GLY HA2 H 3.580 0.020 2 572 62 62 GLY HA3 H 4.184 0.020 2 573 62 62 GLY CA C 45.690 0.400 1 574 62 62 GLY N N 119.232 0.400 1 575 63 63 GLY H H 8.346 0.020 1 576 63 63 GLY HA2 H 3.590 0.020 2 577 63 63 GLY HA3 H 4.255 0.020 2 578 63 63 GLY CA C 45.110 0.400 1 579 63 63 GLY N N 106.972 0.400 1 580 64 64 GLY H H 9.363 0.020 1 581 64 64 GLY HA2 H 4.068 0.020 2 582 64 64 GLY HA3 H 4.068 0.020 2 583 64 64 GLY N N 112.137 0.400 1 584 65 65 MET H H 9.560 0.020 1 585 65 65 MET HA H 4.494 0.020 1 586 65 65 MET HB2 H 2.144 0.020 2 587 65 65 MET HB3 H 2.327 0.020 2 588 65 65 MET HG2 H 2.570 0.020 2 589 65 65 MET HG3 H 2.673 0.020 2 590 65 65 MET CA C 55.966 0.400 1 591 65 65 MET CB C 32.794 0.400 1 592 65 65 MET CG C 32.300 0.400 1 593 65 65 MET N N 118.885 0.400 1 594 66 66 VAL H H 6.967 0.020 1 595 66 66 VAL HA H 4.315 0.020 1 596 66 66 VAL HB H 1.350 0.020 1 597 66 66 VAL HG1 H 0.152 0.020 2 598 66 66 VAL HG2 H 0.560 0.020 2 599 66 66 VAL CA C 57.691 0.400 1 600 66 66 VAL CB C 36.006 0.400 1 601 66 66 VAL CG1 C 21.776 0.400 1 602 66 66 VAL CG2 C 19.354 0.400 1 603 66 66 VAL N N 109.925 0.400 1 604 67 67 ILE H H 7.034 0.020 1 605 67 67 ILE HA H 3.907 0.020 1 606 67 67 ILE HB H 2.251 0.020 1 607 67 67 ILE HD1 H 0.714 0.020 1 608 67 67 ILE HG12 H 1.062 0.020 2 609 67 67 ILE HG13 H 1.062 0.020 2 610 67 67 ILE HG2 H 0.171 0.020 1 611 67 67 ILE CA C 61.899 0.400 1 612 67 67 ILE CB C 37.425 0.400 1 613 67 67 ILE CD1 C 14.695 0.400 1 614 67 67 ILE CG1 C 25.478 0.400 1 615 67 67 ILE CG2 C 17.955 0.400 1 616 67 67 ILE N N 111.730 0.400 1 617 68 68 LYS H H 9.020 0.020 1 618 68 68 LYS HA H 4.272 0.020 1 619 68 68 LYS HB2 H 1.760 0.020 2 620 68 68 LYS HB3 H 1.928 0.020 2 621 68 68 LYS HD2 H 1.796 0.020 2 622 68 68 LYS HD3 H 1.796 0.020 2 623 68 68 LYS HE2 H 3.057 0.020 2 624 68 68 LYS HE3 H 3.057 0.020 2 625 68 68 LYS HG2 H 1.647 0.020 2 626 68 68 LYS HG3 H 1.647 0.020 2 627 68 68 LYS CA C 59.634 0.400 1 628 68 68 LYS CB C 33.306 0.400 1 629 68 68 LYS CD C 29.500 0.400 1 630 68 68 LYS CE C 41.904 0.400 1 631 68 68 LYS CG C 25.904 0.400 1 632 68 68 LYS N N 124.676 0.400 1 633 69 69 GLY H H 9.624 0.020 1 634 69 69 GLY HA2 H 3.639 0.020 2 635 69 69 GLY HA3 H 3.964 0.020 2 636 69 69 GLY CA C 46.638 0.400 1 637 69 69 GLY N N 102.427 0.400 1 638 70 70 TRP H H 7.722 0.020 1 639 70 70 TRP HA H 4.169 0.020 1 640 70 70 TRP HB2 H 2.769 0.020 2 641 70 70 TRP HB3 H 2.986 0.020 2 642 70 70 TRP HD1 H 6.955 0.020 1 643 70 70 TRP HE3 H 6.557 0.020 1 644 70 70 TRP HH2 H 6.183 0.020 1 645 70 70 TRP HZ2 H 6.088 0.020 1 646 70 70 TRP HZ3 H 6.580 0.020 1 647 70 70 TRP CA C 60.773 0.400 1 648 70 70 TRP CB C 29.353 0.400 1 649 70 70 TRP CD1 C 128.391 0.400 1 650 70 70 TRP CE3 C 119.776 0.400 1 651 70 70 TRP CH2 C 124.162 0.400 1 652 70 70 TRP CZ2 C 112.621 0.400 1 653 70 70 TRP CZ3 C 121.424 0.400 1 654 70 70 TRP N N 120.209 0.400 1 655 71 71 ASP H H 7.110 0.020 1 656 71 71 ASP HA H 4.888 0.020 1 657 71 71 ASP HB2 H 2.646 0.020 2 658 71 71 ASP HB3 H 2.771 0.020 2 659 71 71 ASP CA C 56.900 0.400 1 660 71 71 ASP CB C 40.735 0.400 1 661 71 71 ASP N N 119.688 0.400 1 662 72 72 GLU H H 7.966 0.020 1 663 72 72 GLU HA H 4.134 0.020 1 664 72 72 GLU HB2 H 1.831 0.020 2 665 72 72 GLU HB3 H 2.056 0.020 2 666 72 72 GLU HG2 H 2.415 0.020 2 667 72 72 GLU HG3 H 2.415 0.020 2 668 72 72 GLU CA C 58.187 0.400 1 669 72 72 GLU CB C 30.619 0.400 1 670 72 72 GLU CG C 35.784 0.400 1 671 72 72 GLU N N 114.452 0.400 1 672 73 73 GLY H H 7.778 0.020 1 673 73 73 GLY HA2 H 3.583 0.020 2 674 73 73 GLY HA3 H 3.583 0.020 2 675 73 73 GLY CA C 47.382 0.400 1 676 73 73 GLY N N 104.832 0.400 1 677 74 74 VAL H H 8.073 0.020 1 678 74 74 VAL HA H 3.651 0.020 1 679 74 74 VAL HB H 2.088 0.020 1 680 74 74 VAL HG1 H 0.737 0.020 2 681 74 74 VAL HG2 H 0.901 0.020 2 682 74 74 VAL CA C 63.552 0.400 1 683 74 74 VAL CB C 31.163 0.400 1 684 74 74 VAL CG1 C 23.848 0.400 1 685 74 74 VAL CG2 C 21.480 0.400 1 686 74 74 VAL N N 117.634 0.400 1 687 75 75 GLN H H 6.505 0.020 1 688 75 75 GLN HA H 3.623 0.020 1 689 75 75 GLN HB2 H 2.031 0.020 2 690 75 75 GLN HB3 H 2.140 0.020 2 691 75 75 GLN HG2 H 1.984 0.020 2 692 75 75 GLN HG3 H 2.670 0.020 2 693 75 75 GLN CA C 58.288 0.400 1 694 75 75 GLN CB C 29.170 0.400 1 695 75 75 GLN CG C 34.831 0.400 1 696 75 75 GLN N N 116.494 0.400 1 697 75 75 GLN NE2 N 112.815 0.400 1 698 76 76 GLY H H 8.608 0.020 1 699 76 76 GLY HA2 H 3.664 0.020 2 700 76 76 GLY HA3 H 4.540 0.020 2 701 76 76 GLY CA C 44.807 0.400 1 702 76 76 GLY N N 111.471 0.400 1 703 77 77 MET H H 7.638 0.020 1 704 77 77 MET HA H 3.974 0.020 1 705 77 77 MET HB2 H 1.966 0.020 2 706 77 77 MET HB3 H 1.966 0.020 2 707 77 77 MET HG2 H 2.552 0.020 2 708 77 77 MET HG3 H 2.552 0.020 2 709 77 77 MET CA C 58.169 0.400 1 710 77 77 MET CB C 34.578 0.400 1 711 77 77 MET CG C 32.920 0.400 1 712 77 77 MET N N 119.130 0.400 1 713 78 78 LYS H H 8.388 0.020 1 714 78 78 LYS HA H 5.053 0.020 1 715 78 78 LYS HB2 H 1.101 0.020 2 716 78 78 LYS HB3 H 1.493 0.020 2 717 78 78 LYS HD2 H 1.545 0.020 2 718 78 78 LYS HD3 H 1.668 0.020 2 719 78 78 LYS HE2 H 2.962 0.020 2 720 78 78 LYS HE3 H 2.962 0.020 2 721 78 78 LYS HG2 H 1.109 0.020 2 722 78 78 LYS HG3 H 1.276 0.020 2 723 78 78 LYS CA C 53.974 0.400 1 724 78 78 LYS CB C 34.895 0.400 1 725 78 78 LYS CD C 29.327 0.400 1 726 78 78 LYS CE C 41.678 0.400 1 727 78 78 LYS CG C 25.803 0.400 1 728 78 78 LYS N N 119.355 0.400 1 729 79 79 VAL H H 8.660 0.020 1 730 79 79 VAL HA H 3.199 0.020 1 731 79 79 VAL HB H 1.924 0.020 1 732 79 79 VAL HG1 H 0.944 0.020 2 733 79 79 VAL HG2 H 1.129 0.020 2 734 79 79 VAL CA C 66.545 0.400 1 735 79 79 VAL CB C 31.843 0.400 1 736 79 79 VAL CG1 C 21.286 0.400 1 737 79 79 VAL CG2 C 23.711 0.400 1 738 79 79 VAL N N 123.250 0.400 1 739 80 80 GLY H H 8.620 0.020 1 740 80 80 GLY HA2 H 3.932 0.020 2 741 80 80 GLY HA3 H 4.685 0.020 2 742 80 80 GLY CA C 44.374 0.400 1 743 80 80 GLY N N 115.947 0.400 1 744 81 81 GLY H H 9.318 0.020 1 745 81 81 GLY HA2 H 3.603 0.020 2 746 81 81 GLY HA3 H 3.952 0.020 2 747 81 81 GLY CA C 45.263 0.400 1 748 81 81 GLY N N 111.031 0.400 1 749 82 82 VAL H H 8.446 0.020 1 750 82 82 VAL HA H 5.213 0.020 1 751 82 82 VAL HB H 1.987 0.020 1 752 82 82 VAL HG1 H 0.928 0.020 2 753 82 82 VAL HG2 H 0.928 0.020 2 754 82 82 VAL CA C 61.468 0.400 1 755 82 82 VAL CB C 34.610 0.400 1 756 82 82 VAL CG1 C 20.939 0.400 1 757 82 82 VAL CG2 C 20.939 0.400 1 758 82 82 VAL N N 119.623 0.400 1 759 83 83 ARG H H 9.453 0.020 1 760 83 83 ARG HA H 5.398 0.020 1 761 83 83 ARG HB2 H 1.970 0.020 2 762 83 83 ARG HB3 H 2.110 0.020 2 763 83 83 ARG HD2 H 2.417 0.020 2 764 83 83 ARG HD3 H 2.803 0.020 2 765 83 83 ARG CA C 54.543 0.400 1 766 83 83 ARG CB C 35.943 0.400 1 767 83 83 ARG CD C 43.318 0.400 1 768 83 83 ARG N N 130.605 0.400 1 769 84 84 ARG H H 9.651 0.020 1 770 84 84 ARG HA H 5.796 0.020 1 771 84 84 ARG HB2 H 1.734 0.020 2 772 84 84 ARG HB3 H 2.058 0.020 2 773 84 84 ARG HD2 H 3.215 0.020 2 774 84 84 ARG HD3 H 3.215 0.020 2 775 84 84 ARG HG2 H 1.628 0.020 2 776 84 84 ARG HG3 H 1.628 0.020 2 777 84 84 ARG CA C 54.180 0.400 1 778 84 84 ARG CB C 32.970 0.400 1 779 84 84 ARG CD C 43.376 0.400 1 780 84 84 ARG CG C 27.380 0.400 1 781 84 84 ARG N N 127.618 0.400 1 782 85 85 LEU H H 10.094 0.020 1 783 85 85 LEU HA H 5.268 0.020 1 784 85 85 LEU HB2 H 2.041 0.020 2 785 85 85 LEU HB3 H 1.438 0.020 2 786 85 85 LEU HD1 H 0.520 0.020 2 787 85 85 LEU HD2 H 0.796 0.020 2 788 85 85 LEU HG H 1.619 0.020 1 789 85 85 LEU CA C 53.583 0.400 1 790 85 85 LEU CB C 45.700 0.400 1 791 85 85 LEU CD1 C 25.923 0.400 1 792 85 85 LEU CD2 C 24.782 0.400 1 793 85 85 LEU CG C 26.850 0.400 1 794 85 85 LEU N N 128.574 0.400 1 795 86 86 THR H H 9.584 0.020 1 796 86 86 THR HA H 5.060 0.020 1 797 86 86 THR HB H 4.174 0.020 1 798 86 86 THR HG2 H 1.074 0.020 1 799 86 86 THR CA C 63.091 0.400 1 800 86 86 THR CB C 68.348 0.400 1 801 86 86 THR CG2 C 20.673 0.400 1 802 86 86 THR N N 121.509 0.400 1 803 87 87 ILE H H 10.079 0.020 1 804 87 87 ILE HA H 4.592 0.020 1 805 87 87 ILE HB H 2.207 0.020 1 806 87 87 ILE HD1 H 1.072 0.020 1 807 87 87 ILE HG12 H 1.933 0.020 2 808 87 87 ILE HG13 H 1.933 0.020 2 809 87 87 ILE HG2 H 1.004 0.020 1 810 87 87 ILE CA C 58.859 0.400 1 811 87 87 ILE CB C 40.454 0.400 1 812 87 87 ILE CD1 C 15.638 0.400 1 813 87 87 ILE CG1 C 28.026 0.400 1 814 87 87 ILE CG2 C 18.880 0.400 1 815 87 87 ILE N N 129.355 0.400 1 816 88 88 PRO HA H 5.028 0.020 1 817 88 88 PRO HB2 H 2.387 0.020 2 818 88 88 PRO HB3 H 2.387 0.020 2 819 88 88 PRO HD2 H 3.654 0.020 2 820 88 88 PRO HD3 H 3.730 0.020 2 821 88 88 PRO HG2 H 1.748 0.020 2 822 88 88 PRO HG3 H 2.025 0.020 2 823 88 88 PRO CA C 61.779 0.400 1 824 88 88 PRO CB C 30.804 0.400 1 825 88 88 PRO CD C 49.839 0.400 1 826 88 88 PRO CG C 27.474 0.400 1 827 89 89 PRO HA H 4.501 0.020 1 828 89 89 PRO HB2 H 2.081 0.020 2 829 89 89 PRO HB3 H 2.081 0.020 2 830 89 89 PRO HD2 H 3.653 0.020 2 831 89 89 PRO HD3 H 3.653 0.020 2 832 89 89 PRO HG2 H 1.739 0.020 2 833 89 89 PRO HG3 H 2.043 0.020 2 834 89 89 PRO CA C 65.240 0.400 1 835 89 89 PRO CD C 49.589 0.400 1 836 89 89 PRO CG C 27.704 0.400 1 837 90 90 GLN H H 9.585 0.020 1 838 90 90 GLN HA H 4.327 0.020 1 839 90 90 GLN HB2 H 2.163 0.020 2 840 90 90 GLN HB3 H 2.163 0.020 2 841 90 90 GLN HE21 H 7.216 0.020 2 842 90 90 GLN HE22 H 7.695 0.020 2 843 90 90 GLN HG2 H 2.721 0.020 2 844 90 90 GLN HG3 H 2.721 0.020 2 845 90 90 GLN CA C 58.098 0.400 1 846 90 90 GLN CB C 26.299 0.400 1 847 90 90 GLN CG C 33.129 0.400 1 848 90 90 GLN N N 118.513 0.400 1 849 90 90 GLN NE2 N 112.091 0.400 1 850 91 91 LEU H H 7.984 0.020 1 851 91 91 LEU HA H 4.670 0.020 1 852 91 91 LEU HB2 H 1.491 0.020 2 853 91 91 LEU HB3 H 1.670 0.020 2 854 91 91 LEU HD1 H 0.895 0.020 2 855 91 91 LEU HD2 H 0.901 0.020 2 856 91 91 LEU HG H 1.477 0.020 1 857 91 91 LEU CA C 53.600 0.400 1 858 91 91 LEU CB C 42.878 0.400 1 859 91 91 LEU CD1 C 22.837 0.400 1 860 91 91 LEU CD2 C 26.903 0.400 1 861 91 91 LEU CG C 27.827 0.400 1 862 91 91 LEU N N 119.379 0.400 1 863 92 92 GLY H H 7.742 0.020 1 864 92 92 GLY HA2 H 4.269 0.020 2 865 92 92 GLY HA3 H 3.380 0.020 2 866 92 92 GLY CA C 44.922 0.400 1 867 92 92 GLY N N 110.257 0.400 1 868 93 93 TYR H H 9.852 0.020 1 869 93 93 TYR HA H 4.528 0.020 1 870 93 93 TYR HB2 H 2.494 0.020 2 871 93 93 TYR HB3 H 3.270 0.020 2 872 93 93 TYR HD1 H 7.009 0.020 1 873 93 93 TYR HD2 H 7.009 0.020 1 874 93 93 TYR HE1 H 6.605 0.020 1 875 93 93 TYR HE2 H 6.605 0.020 1 876 93 93 TYR CA C 58.822 0.400 1 877 93 93 TYR CB C 38.042 0.400 1 878 93 93 TYR CD1 C 132.802 0.400 1 879 93 93 TYR CD2 C 132.802 0.400 1 880 93 93 TYR CE1 C 118.403 0.400 1 881 93 93 TYR CE2 C 118.403 0.400 1 882 93 93 TYR N N 127.239 0.400 1 883 94 94 GLY H H 8.522 0.020 1 884 94 94 GLY HA2 H 3.632 0.020 2 885 94 94 GLY HA3 H 3.938 0.020 2 886 94 94 GLY CA C 46.381 0.400 1 887 94 94 GLY N N 108.533 0.400 1 888 95 95 ALA HA H 4.200 0.020 1 889 95 95 ALA HB H 1.497 0.020 1 890 95 95 ALA CA C 53.202 0.400 1 891 95 95 ALA CB C 18.759 0.400 1 892 96 96 ARG H H 8.037 0.020 1 893 96 96 ARG HA H 4.261 0.020 1 894 96 96 ARG HB2 H 2.044 0.020 2 895 96 96 ARG HB3 H 2.044 0.020 2 896 96 96 ARG HD2 H 3.280 0.020 2 897 96 96 ARG HD3 H 3.281 0.020 2 898 96 96 ARG HG2 H 1.729 0.020 2 899 96 96 ARG HG3 H 1.791 0.020 2 900 96 96 ARG CA C 57.286 0.400 1 901 96 96 ARG CB C 31.216 0.400 1 902 96 96 ARG CG C 27.385 0.400 1 903 96 96 ARG N N 115.837 0.400 1 904 97 97 GLY H H 7.009 0.020 1 905 97 97 GLY HA2 H 3.303 0.020 2 906 97 97 GLY HA3 H 3.876 0.020 2 907 97 97 GLY CA C 44.494 0.400 1 908 97 97 GLY N N 103.780 0.400 1 909 98 98 ALA H H 8.413 0.020 1 910 98 98 ALA HA H 4.313 0.020 1 911 98 98 ALA HB H 0.410 0.020 1 912 98 98 ALA CA C 52.387 0.400 1 913 98 98 ALA CB C 20.080 0.400 1 914 98 98 ALA N N 119.956 0.400 1 915 99 99 GLY H H 8.746 0.020 1 916 99 99 GLY HA2 H 3.756 0.020 2 917 99 99 GLY HA3 H 3.844 0.020 2 918 99 99 GLY CA C 46.850 0.400 1 919 99 99 GLY N N 111.051 0.400 1 920 100 100 GLY H H 8.672 0.020 1 921 100 100 GLY HA2 H 3.802 0.020 2 922 100 100 GLY HA3 H 4.016 0.020 2 923 100 100 GLY CA C 45.513 0.400 1 924 100 100 GLY N N 110.980 0.400 1 925 101 101 VAL H H 7.714 0.020 1 926 101 101 VAL HA H 4.145 0.020 1 927 101 101 VAL HB H 1.918 0.020 1 928 101 101 VAL HG1 H 0.919 0.020 2 929 101 101 VAL HG2 H 0.919 0.020 2 930 101 101 VAL CA C 62.784 0.400 1 931 101 101 VAL CB C 33.800 0.400 1 932 101 101 VAL CG1 C 20.844 0.400 1 933 101 101 VAL CG2 C 20.844 0.400 1 934 101 101 VAL N N 116.622 0.400 1 935 102 102 ILE H H 7.558 0.020 1 936 102 102 ILE HA H 4.241 0.020 1 937 102 102 ILE HB H 1.522 0.020 1 938 102 102 ILE HD1 H 0.045 0.020 1 939 102 102 ILE HG12 H 0.142 0.020 2 940 102 102 ILE HG13 H 0.859 0.020 2 941 102 102 ILE HG2 H 0.831 0.020 1 942 102 102 ILE CA C 57.126 0.400 1 943 102 102 ILE CB C 38.828 0.400 1 944 102 102 ILE CD1 C 13.048 0.400 1 945 102 102 ILE CG1 C 27.049 0.400 1 946 102 102 ILE CG2 C 18.097 0.400 1 947 102 102 ILE N N 119.636 0.400 1 948 103 103 PRO HA H 4.745 0.020 1 949 103 103 PRO HB2 H 1.938 0.020 2 950 103 103 PRO HB3 H 2.348 0.020 2 951 103 103 PRO HD2 H 3.367 0.020 2 952 103 103 PRO HD3 H 4.012 0.020 2 953 103 103 PRO HG2 H 1.981 0.020 2 954 103 103 PRO HG3 H 1.981 0.020 2 955 103 103 PRO CA C 61.652 0.400 1 956 103 103 PRO CB C 30.963 0.400 1 957 103 103 PRO CD C 51.708 0.400 1 958 103 103 PRO CG C 26.641 0.400 1 959 104 104 PRO HA H 3.806 0.020 1 960 104 104 PRO HB2 H 1.694 0.020 2 961 104 104 PRO HB3 H 2.423 0.020 2 962 104 104 PRO HD2 H 3.503 0.020 2 963 104 104 PRO HD3 H 3.737 0.020 2 964 104 104 PRO HG2 H 1.732 0.020 2 965 104 104 PRO HG3 H 2.065 0.020 2 966 104 104 PRO CA C 63.436 0.400 1 967 104 104 PRO CB C 33.138 0.400 1 968 104 104 PRO CD C 50.685 0.400 1 969 104 104 PRO CG C 28.225 0.400 1 970 105 105 ASN H H 8.630 0.020 1 971 105 105 ASN HA H 3.971 0.020 1 972 105 105 ASN HB2 H 2.816 0.020 2 973 105 105 ASN HB3 H 2.959 0.020 2 974 105 105 ASN HD21 H 6.993 0.020 2 975 105 105 ASN HD22 H 7.697 0.020 2 976 105 105 ASN CA C 54.273 0.400 1 977 105 105 ASN CB C 37.018 0.400 1 978 105 105 ASN N N 117.316 0.400 1 979 105 105 ASN ND2 N 114.781 0.400 1 980 106 106 ALA H H 7.717 0.020 1 981 106 106 ALA HA H 4.440 0.020 1 982 106 106 ALA HB H 1.272 0.020 1 983 106 106 ALA CA C 52.404 0.400 1 984 106 106 ALA CB C 21.922 0.400 1 985 106 106 ALA N N 121.283 0.400 1 986 107 107 THR H H 8.435 0.020 1 987 107 107 THR HA H 4.790 0.020 1 988 107 107 THR HB H 4.029 0.020 1 989 107 107 THR HG2 H 1.044 0.020 1 990 107 107 THR CA C 63.163 0.400 1 991 107 107 THR CB C 69.116 0.400 1 992 107 107 THR N N 121.717 0.400 1 993 108 108 LEU H H 8.863 0.020 1 994 108 108 LEU HA H 5.082 0.020 1 995 108 108 LEU HB2 H 1.477 0.020 2 996 108 108 LEU HB3 H 1.918 0.020 2 997 108 108 LEU HD1 H 0.764 0.020 2 998 108 108 LEU HD2 H 1.162 0.020 2 999 108 108 LEU HG H 1.929 0.020 1 1000 108 108 LEU CA C 53.088 0.400 1 1001 108 108 LEU CB C 46.613 0.400 1 1002 108 108 LEU CD1 C 26.130 0.400 1 1003 108 108 LEU CD2 C 23.474 0.400 1 1004 108 108 LEU CG C 27.630 0.400 1 1005 108 108 LEU N N 125.780 0.400 1 1006 109 109 VAL H H 8.887 0.020 1 1007 109 109 VAL HA H 5.519 0.020 1 1008 109 109 VAL HB H 2.058 0.020 1 1009 109 109 VAL HG1 H 0.936 0.020 2 1010 109 109 VAL HG2 H 0.936 0.020 2 1011 109 109 VAL CA C 60.704 0.400 1 1012 109 109 VAL CB C 33.658 0.400 1 1013 109 109 VAL CG1 C 20.811 0.400 1 1014 109 109 VAL CG2 C 20.811 0.400 1 1015 109 109 VAL N N 122.808 0.400 1 1016 110 110 PHE H H 9.762 0.020 1 1017 110 110 PHE HA H 6.455 0.020 1 1018 110 110 PHE HB2 H 2.809 0.020 2 1019 110 110 PHE HB3 H 3.068 0.020 2 1020 110 110 PHE HD1 H 7.381 0.020 1 1021 110 110 PHE HD2 H 7.381 0.020 1 1022 110 110 PHE HE1 H 7.315 0.020 1 1023 110 110 PHE HE2 H 7.315 0.020 1 1024 110 110 PHE CA C 55.382 0.400 1 1025 110 110 PHE CB C 44.991 0.400 1 1026 110 110 PHE CD1 C 132.210 0.400 1 1027 110 110 PHE CD2 C 132.210 0.400 1 1028 110 110 PHE N N 121.062 0.400 1 1029 111 111 GLU H H 9.198 0.020 1 1030 111 111 GLU HA H 5.213 0.020 1 1031 111 111 GLU HB2 H 2.142 0.020 2 1032 111 111 GLU HB3 H 2.297 0.020 2 1033 111 111 GLU HG2 H 2.142 0.020 2 1034 111 111 GLU HG3 H 2.390 0.020 2 1035 111 111 GLU CA C 56.864 0.400 1 1036 111 111 GLU CB C 32.173 0.400 1 1037 111 111 GLU CG C 38.430 0.400 1 1038 111 111 GLU N N 121.880 0.400 1 1039 112 112 VAL H H 9.319 0.020 1 1040 112 112 VAL HA H 4.899 0.020 1 1041 112 112 VAL HB H 1.770 0.020 1 1042 112 112 VAL HG1 H 0.393 0.020 2 1043 112 112 VAL HG2 H 0.568 0.020 2 1044 112 112 VAL CA C 61.034 0.400 1 1045 112 112 VAL CB C 34.659 0.400 1 1046 112 112 VAL CG1 C 20.985 0.400 1 1047 112 112 VAL CG2 C 21.094 0.400 1 1048 112 112 VAL N N 126.402 0.400 1 1049 113 113 GLU H H 9.550 0.020 1 1050 113 113 GLU HA H 5.529 0.020 1 1051 113 113 GLU HB2 H 1.973 0.020 2 1052 113 113 GLU HB3 H 2.062 0.020 2 1053 113 113 GLU HG2 H 1.971 0.020 2 1054 113 113 GLU HG3 H 2.181 0.020 2 1055 113 113 GLU CA C 53.225 0.400 1 1056 113 113 GLU CB C 32.459 0.400 1 1057 113 113 GLU CG C 35.423 0.400 1 1058 113 113 GLU N N 128.033 0.400 1 1059 114 114 LEU H H 8.269 0.020 1 1060 114 114 LEU HA H 4.693 0.020 1 1061 114 114 LEU HB2 H 1.230 0.020 2 1062 114 114 LEU HB3 H 2.114 0.020 2 1063 114 114 LEU HD1 H 0.606 0.020 2 1064 114 114 LEU HD2 H 0.904 0.020 2 1065 114 114 LEU HG H 1.334 0.020 1 1066 114 114 LEU CA C 55.371 0.400 1 1067 114 114 LEU CB C 41.817 0.400 1 1068 114 114 LEU CD1 C 23.772 0.400 1 1069 114 114 LEU CD2 C 27.698 0.400 1 1070 114 114 LEU CG C 28.245 0.400 1 1071 114 114 LEU N N 126.182 0.400 1 1072 115 115 LEU H H 9.307 0.020 1 1073 115 115 LEU HA H 4.490 0.020 1 1074 115 115 LEU HB2 H 1.483 0.020 2 1075 115 115 LEU HB3 H 1.483 0.020 2 1076 115 115 LEU HD1 H 0.588 0.020 2 1077 115 115 LEU HD2 H 0.818 0.020 2 1078 115 115 LEU HG H 1.710 0.020 1 1079 115 115 LEU CA C 55.809 0.400 1 1080 115 115 LEU CB C 42.933 0.400 1 1081 115 115 LEU CD1 C 22.172 0.400 1 1082 115 115 LEU CD2 C 25.972 0.400 1 1083 115 115 LEU CG C 27.103 0.400 1 1084 115 115 LEU N N 130.084 0.400 1 1085 116 116 ASP H H 7.774 0.020 1 1086 116 116 ASP HA H 4.709 0.020 1 1087 116 116 ASP HB2 H 2.543 0.020 2 1088 116 116 ASP HB3 H 2.543 0.020 2 1089 116 116 ASP CA C 54.321 0.400 1 1090 116 116 ASP CB C 43.780 0.400 1 1091 116 116 ASP N N 115.393 0.400 1 1092 117 117 VAL H H 7.675 0.020 1 1093 117 117 VAL HA H 4.219 0.020 1 1094 117 117 VAL HB H 2.148 0.020 1 1095 117 117 VAL HG1 H 0.655 0.020 2 1096 117 117 VAL HG2 H 0.655 0.020 2 1097 117 117 VAL CA C 62.258 0.400 1 1098 117 117 VAL CB C 33.712 0.400 1 1099 117 117 VAL CG1 C 21.733 0.400 1 1100 117 117 VAL CG2 C 21.733 0.400 1 1101 117 117 VAL N N 121.448 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CYANA $Analysis stop_ loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 1-{[(4-methylphenyl)thio]acetyl}piperidine _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 1 130 1 F191 H9 H 7.320 0.020 1 2 130 1 F191 H10 H 7.160 0.020 1 3 130 1 F191 H11 H 0.980 0.020 2 4 130 1 F191 H12 H 1.160 0.020 2 5 130 1 F191 H21 H 3.200 0.020 2 6 130 1 F191 H22 H 2.940 0.020 2 7 130 1 F191 H31 H 3.000 0.020 2 8 130 1 F191 H32 H 2.870 0.020 2 9 130 1 F191 H41 H 3.000 0.020 2 10 130 1 F191 H42 H 2.870 0.020 2 11 130 1 F191 H51 H 3.200 0.020 2 12 130 1 F191 H52 H 2.940 0.020 2 13 130 1 F191 H71 H 3.480 0.020 2 14 130 1 F191 H72 H 3.300 0.020 2 15 130 1 F191 H121 H 7.160 0.020 1 16 130 1 F191 H131 H 7.320 0.020 1 17 130 1 F191 H14 H 2.220 0.020 1 stop_ save_