data_16406 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei. Seattle Structure Genomics Center for Infectious Disease (SSGCID) ; _BMRB_accession_number 16406 _BMRB_flat_file_name bmr16406.str _Entry_type original _Submission_date 2009-07-13 _Accession_date 2009-07-13 _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 Leeper Thomas . . 3 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 610 "13C chemical shifts" 322 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BRMB 'edit entity/assembly name' 2009-07-23 original author 'original release' stop_ 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 N. . 2 Leeper Thomas . . 3 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 'peptidyl-prolyl cis-trans isomerase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'peptidyl-prolyl cis-trans isomerase' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'peptidyl-prolyl cis-trans isomerase' _Molecular_mass 12239.810 _Mol_thiol_state 'not present' _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 2015-04-25 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 16491 entity_1 100.00 117 100.00 100.00 1.18e-76 BMRB 17151 FKBP 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity '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 $entity 'recombinant technology' 'E. coli' Escherichia coli 'Rosetta pLys' AVA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_C13_N15-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_N15-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_N15-labeled_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 1.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $C13_N15-labeled save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $C13_N15-labeled save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $C13_N15-labeled save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $C13_N15-labeled save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $C13_N15-labeled save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $C13_N15-labeled save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N15-labeled save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $N15-labeled save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N15-labeled_2 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $N15-labeled_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $N15-labeled_2 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $N15-labeled 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 7.0 . 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 . indirect . . . 0.251449530 water H 1 protons ppm 4.71 internal direct . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA $CCPNMR_Analysis $NMRPipe stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $C13_N15-labeled $N15-labeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'peptidyl-prolyl cis-trans isomerase' _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 2 2 PRO HA H 4.477 0.020 1 2 2 2 PRO HB2 H 1.990 0.020 2 3 2 2 PRO HB3 H 2.290 0.020 2 4 2 2 PRO HD2 H 3.568 0.020 2 5 2 2 PRO HD3 H 3.568 0.020 2 6 2 2 PRO HG2 H 2.010 0.020 2 7 2 2 PRO HG3 H 2.010 0.020 2 8 2 2 PRO CA C 63.440 0.400 1 9 2 2 PRO CB C 32.211 0.400 1 10 2 2 PRO CD C 49.836 0.400 1 11 2 2 PRO CG C 27.108 0.400 1 12 3 3 GLY H H 8.688 0.020 1 13 3 3 GLY HA2 H 3.969 0.020 2 14 3 3 GLY HA3 H 3.969 0.020 2 15 3 3 GLY CA C 45.282 0.400 1 16 3 3 GLY N N 110.245 0.400 1 17 4 4 SER H H 8.325 0.020 1 18 4 4 SER HA H 4.446 0.020 1 19 4 4 SER HB2 H 3.855 0.020 2 20 4 4 SER HB3 H 3.855 0.020 2 21 4 4 SER CA C 58.459 0.400 1 22 4 4 SER CB C 63.870 0.400 1 23 4 4 SER N N 115.801 0.400 1 24 5 5 MET H H 8.649 0.020 1 25 5 5 MET HA H 4.545 0.020 1 26 5 5 MET HB2 H 2.054 0.020 2 27 5 5 MET HB3 H 2.141 0.020 2 28 5 5 MET HE H 2.161 0.020 1 29 5 5 MET HG2 H 2.524 0.020 2 30 5 5 MET HG3 H 2.596 0.020 2 31 5 5 MET CA C 55.720 0.400 1 32 5 5 MET CB C 32.634 0.400 1 33 5 5 MET CE C 17.064 0.400 1 34 5 5 MET CG C 32.233 0.400 1 35 5 5 MET N N 122.381 0.400 1 36 6 6 THR H H 8.269 0.020 1 37 6 6 THR HA H 4.289 0.020 1 38 6 6 THR HB H 4.130 0.020 1 39 6 6 THR HG2 H 1.133 0.020 1 40 6 6 THR CA C 62.314 0.400 1 41 6 6 THR CB C 69.881 0.400 1 42 6 6 THR CG2 C 21.834 0.400 1 43 6 6 THR N N 116.221 0.400 1 44 7 7 VAL H H 8.098 0.020 1 45 7 7 VAL HA H 4.190 0.020 1 46 7 7 VAL HB H 1.860 0.020 1 47 7 7 VAL HG1 H 0.738 0.020 2 48 7 7 VAL HG2 H 0.833 0.020 2 49 7 7 VAL CA C 62.169 0.400 1 50 7 7 VAL CB C 32.814 0.400 1 51 7 7 VAL CG1 C 21.113 0.400 1 52 7 7 VAL CG2 C 21.246 0.400 1 53 7 7 VAL N N 124.640 0.400 1 54 8 8 VAL H H 9.036 0.020 1 55 8 8 VAL HA H 3.861 0.020 1 56 8 8 VAL HB H 0.513 0.020 1 57 8 8 VAL HG1 H 0.556 0.020 2 58 8 8 VAL HG2 H 0.606 0.020 2 59 8 8 VAL CA C 61.956 0.400 1 60 8 8 VAL CB C 33.205 0.400 1 61 8 8 VAL CG1 C 21.085 0.400 1 62 8 8 VAL N N 132.526 0.400 1 63 9 9 THR H H 8.237 0.020 1 64 9 9 THR HA H 5.246 0.020 1 65 9 9 THR HB H 3.887 0.020 1 66 9 9 THR HG2 H 1.160 0.020 1 67 9 9 THR CA C 61.107 0.400 1 68 9 9 THR CB C 69.755 0.400 1 69 9 9 THR CG2 C 20.658 0.400 1 70 9 9 THR N N 121.397 0.400 1 71 10 10 THR H H 9.323 0.020 1 72 10 10 THR HA H 4.690 0.020 1 73 10 10 THR HB H 4.677 0.020 1 74 10 10 THR HG2 H 1.252 0.020 1 75 10 10 THR CA C 60.284 0.400 1 76 10 10 THR CB C 69.932 0.400 1 77 10 10 THR CG2 C 21.759 0.400 1 78 10 10 THR N N 119.897 0.400 1 79 11 11 GLU H H 9.081 0.020 1 80 11 11 GLU HA H 4.019 0.020 1 81 11 11 GLU HB2 H 2.071 0.020 2 82 11 11 GLU HB3 H 2.071 0.020 2 83 11 11 GLU HG2 H 2.345 0.020 2 84 11 11 GLU HG3 H 2.345 0.020 2 85 11 11 GLU CA C 59.186 0.400 1 86 11 11 GLU CB C 29.671 0.400 1 87 11 11 GLU CG C 36.090 0.400 1 88 11 11 GLU N N 120.618 0.400 1 89 12 12 SER H H 8.442 0.020 1 90 12 12 SER HA H 4.287 0.020 1 91 12 12 SER HB2 H 3.867 0.020 2 92 12 12 SER HB3 H 4.034 0.020 2 93 12 12 SER CA C 58.701 0.400 1 94 12 12 SER CB C 63.084 0.400 1 95 12 12 SER N N 114.374 0.400 1 96 13 13 GLY H H 7.808 0.020 1 97 13 13 GLY HA2 H 3.412 0.020 2 98 13 13 GLY HA3 H 4.386 0.020 2 99 13 13 GLY CA C 44.224 0.400 1 100 13 13 GLY N N 108.972 0.400 1 101 14 14 LEU H H 7.521 0.020 1 102 14 14 LEU HA H 3.970 0.020 1 103 14 14 LEU HB2 H 1.244 0.020 2 104 14 14 LEU HB3 H 2.170 0.020 2 105 14 14 LEU HD1 H 0.916 0.020 2 106 14 14 LEU HD2 H 1.088 0.020 2 107 14 14 LEU HG H 1.674 0.020 1 108 14 14 LEU CA C 56.342 0.400 1 109 14 14 LEU CB C 41.681 0.400 1 110 14 14 LEU CD1 C 26.587 0.400 1 111 14 14 LEU CD2 C 25.587 0.400 1 112 14 14 LEU CG C 27.012 0.400 1 113 14 14 LEU N N 123.916 0.400 1 114 15 15 LYS H H 7.764 0.020 1 115 15 15 LYS HA H 5.943 0.020 1 116 15 15 LYS HB2 H 1.648 0.020 2 117 15 15 LYS HB3 H 1.648 0.020 2 118 15 15 LYS HD2 H 1.549 0.020 2 119 15 15 LYS HD3 H 1.549 0.020 2 120 15 15 LYS HE2 H 2.884 0.020 2 121 15 15 LYS HE3 H 2.884 0.020 2 122 15 15 LYS HG2 H 1.444 0.020 2 123 15 15 LYS HG3 H 1.574 0.020 2 124 15 15 LYS CA C 54.110 0.400 1 125 15 15 LYS CB C 36.277 0.400 1 126 15 15 LYS CD C 29.000 0.400 1 127 15 15 LYS CE C 42.416 0.400 1 128 15 15 LYS CG C 25.582 0.400 1 129 15 15 LYS N N 123.520 0.400 1 130 16 16 TYR H H 9.295 0.020 1 131 16 16 TYR HA H 5.998 0.020 1 132 16 16 TYR HB2 H 2.793 0.020 2 133 16 16 TYR HB3 H 2.873 0.020 2 134 16 16 TYR HD1 H 6.533 0.020 1 135 16 16 TYR HD2 H 6.533 0.020 1 136 16 16 TYR HE1 H 6.632 0.020 1 137 16 16 TYR HE2 H 6.632 0.020 1 138 16 16 TYR CA C 55.818 0.400 1 139 16 16 TYR CB C 43.350 0.400 1 140 16 16 TYR N N 117.835 0.400 1 141 17 17 GLU H H 8.770 0.020 1 142 17 17 GLU HA H 4.852 0.020 1 143 17 17 GLU HB2 H 1.863 0.020 2 144 17 17 GLU HB3 H 1.992 0.020 2 145 17 17 GLU HG2 H 1.992 0.020 2 146 17 17 GLU HG3 H 2.123 0.020 2 147 17 17 GLU CA C 54.168 0.400 1 148 17 17 GLU CB C 34.908 0.400 1 149 17 17 GLU CG C 36.138 0.400 1 150 17 17 GLU N N 118.367 0.400 1 151 18 18 ASP H H 9.641 0.020 1 152 18 18 ASP HA H 5.279 0.020 1 153 18 18 ASP HB2 H 2.184 0.020 2 154 18 18 ASP HB3 H 2.672 0.020 2 155 18 18 ASP CA C 55.769 0.400 1 156 18 18 ASP CB C 40.949 0.400 1 157 18 18 ASP N N 127.097 0.400 1 158 19 19 LEU H H 8.658 0.020 1 159 19 19 LEU HA H 4.278 0.020 1 160 19 19 LEU HB2 H 1.604 0.020 2 161 19 19 LEU HB3 H 1.604 0.020 2 162 19 19 LEU HD1 H 0.726 0.020 2 163 19 19 LEU HD2 H 0.868 0.020 2 164 19 19 LEU HG H 1.624 0.020 1 165 19 19 LEU CA C 56.812 0.400 1 166 19 19 LEU CB C 41.112 0.400 1 167 19 19 LEU CD1 C 22.053 0.400 1 168 19 19 LEU CD2 C 25.494 0.400 1 169 19 19 LEU CG C 27.492 0.400 1 170 19 19 LEU N N 128.491 0.400 1 171 20 20 THR H H 8.182 0.020 1 172 20 20 THR HA H 4.393 0.020 1 173 20 20 THR HB H 3.919 0.020 1 174 20 20 THR HG2 H 1.175 0.020 1 175 20 20 THR CA C 61.932 0.400 1 176 20 20 THR CB C 72.503 0.400 1 177 20 20 THR CG2 C 21.912 0.400 1 178 20 20 THR N N 112.560 0.400 1 179 21 21 GLU H H 9.364 0.020 1 180 21 21 GLU HA H 4.361 0.020 1 181 21 21 GLU HB2 H 1.977 0.020 2 182 21 21 GLU HB3 H 1.977 0.020 2 183 21 21 GLU HG2 H 2.303 0.020 2 184 21 21 GLU HG3 H 2.303 0.020 2 185 21 21 GLU CA C 56.356 0.400 1 186 21 21 GLU CB C 30.272 0.400 1 187 21 21 GLU CG C 36.536 0.400 1 188 21 21 GLU N N 130.073 0.400 1 189 22 22 GLY H H 9.094 0.020 1 190 22 22 GLY HA2 H 3.439 0.020 2 191 22 22 GLY HA3 H 3.731 0.020 2 192 22 22 GLY CA C 45.352 0.400 1 193 22 22 GLY N N 113.938 0.400 1 194 23 23 SER H H 8.059 0.020 1 195 23 23 SER HA H 4.667 0.020 1 196 23 23 SER HB2 H 3.782 0.020 2 197 23 23 SER HB3 H 3.914 0.020 2 198 23 23 SER CA C 57.598 0.400 1 199 23 23 SER CB C 65.137 0.400 1 200 23 23 SER N N 111.667 0.400 1 201 24 24 GLY H H 8.428 0.020 1 202 24 24 GLY HA2 H 3.690 0.020 2 203 24 24 GLY HA3 H 4.315 0.020 2 204 24 24 GLY CA C 44.132 0.400 1 205 24 24 GLY N N 111.440 0.400 1 206 25 25 ALA H H 8.373 0.020 1 207 25 25 ALA HA H 4.048 0.020 1 208 25 25 ALA HB H 1.281 0.020 1 209 25 25 ALA CA C 52.582 0.400 1 210 25 25 ALA CB C 19.756 0.400 1 211 25 25 ALA N N 123.641 0.400 1 212 26 26 GLU H H 8.228 0.020 1 213 26 26 GLU HA H 4.489 0.020 1 214 26 26 GLU HB2 H 1.752 0.020 2 215 26 26 GLU HB3 H 1.752 0.020 2 216 26 26 GLU HG2 H 1.991 0.020 2 217 26 26 GLU HG3 H 1.991 0.020 2 218 26 26 GLU CA C 55.148 0.400 1 219 26 26 GLU CB C 31.832 0.400 1 220 26 26 GLU CG C 36.622 0.400 1 221 26 26 GLU N N 119.203 0.400 1 222 27 27 ALA H H 8.934 0.020 1 223 27 27 ALA HA H 4.521 0.020 1 224 27 27 ALA HB H 1.146 0.020 1 225 27 27 ALA CA C 51.894 0.400 1 226 27 27 ALA CB C 19.108 0.400 1 227 27 27 ALA N N 127.524 0.400 1 228 28 28 ARG H H 8.390 0.020 1 229 28 28 ARG HA H 4.557 0.020 1 230 28 28 ARG HB2 H 1.516 0.020 2 231 28 28 ARG HB3 H 1.758 0.020 2 232 28 28 ARG HD2 H 3.100 0.020 2 233 28 28 ARG HD3 H 3.100 0.020 2 234 28 28 ARG HG2 H 1.499 0.020 2 235 28 28 ARG HG3 H 1.499 0.020 2 236 28 28 ARG CA C 53.581 0.400 1 237 28 28 ARG CB C 33.581 0.400 1 238 28 28 ARG CD C 43.285 0.400 1 239 28 28 ARG CG C 26.852 0.400 1 240 28 28 ARG N N 123.941 0.400 1 241 29 29 ALA H H 8.397 0.020 1 242 29 29 ALA HA H 3.583 0.020 1 243 29 29 ALA HB H 1.263 0.020 1 244 29 29 ALA CA C 53.587 0.400 1 245 29 29 ALA CB C 17.668 0.400 1 246 29 29 ALA N N 122.234 0.400 1 247 30 30 GLY H H 9.031 0.020 1 248 30 30 GLY HA2 H 3.435 0.020 2 249 30 30 GLY HA3 H 4.357 0.020 2 250 30 30 GLY CA C 44.550 0.400 1 251 30 30 GLY N N 110.964 0.400 1 252 31 31 GLN H H 7.651 0.020 1 253 31 31 GLN HA H 4.325 0.020 1 254 31 31 GLN HB2 H 1.971 0.020 2 255 31 31 GLN HB3 H 2.172 0.020 2 256 31 31 GLN HG2 H 2.222 0.020 2 257 31 31 GLN HG3 H 2.418 0.020 2 258 31 31 GLN CA C 55.427 0.400 1 259 31 31 GLN CB C 30.171 0.400 1 260 31 31 GLN CG C 34.495 0.400 1 261 31 31 GLN N N 119.714 0.400 1 262 32 32 THR H H 8.770 0.020 1 263 32 32 THR HA H 4.452 0.020 1 264 32 32 THR HB H 3.875 0.020 1 265 32 32 THR HG2 H 0.816 0.020 1 266 32 32 THR CA C 62.915 0.400 1 267 32 32 THR CB C 68.472 0.400 1 268 32 32 THR CG2 C 20.933 0.400 1 269 32 32 THR N N 119.606 0.400 1 270 33 33 VAL H H 8.383 0.020 1 271 33 33 VAL HA H 4.684 0.020 1 272 33 33 VAL HB H 1.831 0.020 1 273 33 33 VAL HG1 H -0.010 0.020 2 274 33 33 VAL HG2 H 0.665 0.020 2 275 33 33 VAL CA C 58.331 0.400 1 276 33 33 VAL CB C 33.283 0.400 1 277 33 33 VAL CG1 C 18.755 0.400 1 278 33 33 VAL CG2 C 22.774 0.400 1 279 33 33 VAL N N 120.461 0.400 1 280 34 34 SER H H 7.872 0.020 1 281 34 34 SER HA H 5.234 0.020 1 282 34 34 SER HB2 H 3.438 0.020 2 283 34 34 SER HB3 H 3.503 0.020 2 284 34 34 SER CA C 56.481 0.400 1 285 34 34 SER CB C 64.803 0.400 1 286 34 34 SER N N 113.609 0.400 1 287 35 35 VAL H H 9.516 0.020 1 288 35 35 VAL HA H 5.683 0.020 1 289 35 35 VAL HB H 2.346 0.020 1 290 35 35 VAL HG1 H 0.804 0.020 2 291 35 35 VAL HG2 H 1.126 0.020 2 292 35 35 VAL CA C 58.172 0.400 1 293 35 35 VAL CB C 35.478 0.400 1 294 35 35 VAL CG1 C 19.459 0.400 1 295 35 35 VAL CG2 C 21.450 0.400 1 296 35 35 VAL N N 118.028 0.400 1 297 36 36 HIS H H 8.792 0.020 1 298 36 36 HIS HA H 5.767 0.020 1 299 36 36 HIS HB2 H 2.736 0.020 2 300 36 36 HIS HB3 H 2.899 0.020 2 301 36 36 HIS HD2 H 6.977 0.020 1 302 36 36 HIS HE1 H 7.124 0.020 1 303 36 36 HIS CA C 54.669 0.400 1 304 36 36 HIS CB C 35.680 0.400 1 305 36 36 HIS N N 118.105 0.400 1 306 37 37 TYR H H 9.624 0.020 1 307 37 37 TYR HA H 6.117 0.020 1 308 37 37 TYR HB2 H 2.774 0.020 2 309 37 37 TYR HB3 H 2.884 0.020 2 310 37 37 TYR HD1 H 6.885 0.020 1 311 37 37 TYR HD2 H 6.885 0.020 1 312 37 37 TYR HE1 H 6.634 0.020 1 313 37 37 TYR HE2 H 6.634 0.020 1 314 37 37 TYR CA C 56.117 0.400 1 315 37 37 TYR CB C 43.489 0.400 1 316 37 37 TYR N N 116.958 0.400 1 317 38 38 THR H H 8.388 0.020 1 318 38 38 THR HA H 4.267 0.020 1 319 38 38 THR HB H 3.342 0.020 1 320 38 38 THR HG2 H 0.062 0.020 1 321 38 38 THR CA C 62.850 0.400 1 322 38 38 THR CB C 71.685 0.400 1 323 38 38 THR CG2 C 21.737 0.400 1 324 38 38 THR N N 117.054 0.400 1 325 39 39 GLY H H 8.370 0.020 1 326 39 39 GLY HA2 H 1.978 0.020 2 327 39 39 GLY HA3 H 4.643 0.020 2 328 39 39 GLY CA C 44.902 0.400 1 329 39 39 GLY N N 113.011 0.400 1 330 40 40 TRP H H 9.762 0.020 1 331 40 40 TRP HA H 5.532 0.020 1 332 40 40 TRP HB2 H 2.854 0.020 2 333 40 40 TRP HB3 H 3.192 0.020 2 334 40 40 TRP HD1 H 7.068 0.020 1 335 40 40 TRP HE3 H 7.477 0.020 1 336 40 40 TRP HH2 H 7.009 0.020 1 337 40 40 TRP HZ2 H 7.368 0.020 1 338 40 40 TRP HZ3 H 6.848 0.020 1 339 40 40 TRP CA C 57.105 0.400 1 340 40 40 TRP CB C 33.998 0.400 1 341 40 40 TRP N N 123.732 0.400 1 342 41 41 LEU H H 8.809 0.020 1 343 41 41 LEU HA H 5.017 0.020 1 344 41 41 LEU HB2 H 1.897 0.020 2 345 41 41 LEU HB3 H 2.403 0.020 2 346 41 41 LEU HD1 H 0.809 0.020 2 347 41 41 LEU HD2 H 1.042 0.020 2 348 41 41 LEU HG H 1.939 0.020 1 349 41 41 LEU CA C 53.937 0.400 1 350 41 41 LEU CB C 41.852 0.400 1 351 41 41 LEU CD1 C 22.943 0.400 1 352 41 41 LEU CD2 C 25.492 0.400 1 353 41 41 LEU CG C 27.870 0.400 1 354 41 41 LEU N N 119.161 0.400 1 355 42 42 THR H H 9.461 0.020 1 356 42 42 THR HA H 3.954 0.020 1 357 42 42 THR HB H 4.414 0.020 1 358 42 42 THR HG2 H 1.243 0.020 1 359 42 42 THR CA C 64.977 0.400 1 360 42 42 THR CB C 68.694 0.400 1 361 42 42 THR CG2 C 22.570 0.400 1 362 42 42 THR N N 112.912 0.400 1 363 43 43 ASP H H 7.706 0.020 1 364 43 43 ASP HA H 4.529 0.020 1 365 43 43 ASP HB2 H 2.597 0.020 2 366 43 43 ASP HB3 H 3.026 0.020 2 367 43 43 ASP CA C 53.618 0.400 1 368 43 43 ASP CB C 40.192 0.400 1 369 43 43 ASP N N 118.787 0.400 1 370 44 44 GLY H H 8.085 0.020 1 371 44 44 GLY HA2 H 3.512 0.020 2 372 44 44 GLY HA3 H 4.296 0.020 2 373 44 44 GLY CA C 44.926 0.400 1 374 44 44 GLY N N 107.793 0.400 1 375 45 45 GLN H H 8.371 0.020 1 376 45 45 GLN HA H 4.307 0.020 1 377 45 45 GLN HB2 H 2.073 0.020 2 378 45 45 GLN HB3 H 2.216 0.020 2 379 45 45 GLN HG2 H 2.236 0.020 2 380 45 45 GLN HG3 H 2.418 0.020 2 381 45 45 GLN CA C 56.912 0.400 1 382 45 45 GLN CB C 29.971 0.400 1 383 45 45 GLN CG C 33.500 0.400 1 384 45 45 GLN N N 121.391 0.400 1 385 46 46 LYS H H 8.942 0.020 1 386 46 46 LYS HA H 4.486 0.020 1 387 46 46 LYS HB2 H 1.585 0.020 2 388 46 46 LYS HB3 H 1.675 0.020 2 389 46 46 LYS HD2 H 1.413 0.020 2 390 46 46 LYS HD3 H 1.413 0.020 2 391 46 46 LYS HE2 H 2.712 0.020 2 392 46 46 LYS HE3 H 2.749 0.020 2 393 46 46 LYS HG2 H 0.751 0.020 2 394 46 46 LYS HG3 H 0.751 0.020 2 395 46 46 LYS CA C 56.637 0.400 1 396 46 46 LYS CB C 33.089 0.400 1 397 46 46 LYS CD C 29.715 0.400 1 398 46 46 LYS CE C 41.117 0.400 1 399 46 46 LYS CG C 24.126 0.400 1 400 46 46 LYS N N 128.930 0.400 1 401 47 47 PHE H H 8.511 0.020 1 402 47 47 PHE HA H 5.067 0.020 1 403 47 47 PHE HB2 H 2.542 0.020 2 404 47 47 PHE HB3 H 3.216 0.020 2 405 47 47 PHE HD1 H 6.983 0.020 1 406 47 47 PHE HD2 H 6.983 0.020 1 407 47 47 PHE HE1 H 7.249 0.020 1 408 47 47 PHE HE2 H 7.249 0.020 1 409 47 47 PHE HZ H 6.793 0.020 1 410 47 47 PHE CA C 56.431 0.400 1 411 47 47 PHE CB C 41.047 0.400 1 412 47 47 PHE N N 123.388 0.400 1 413 48 48 ASP H H 6.700 0.020 1 414 48 48 ASP HA H 4.748 0.020 1 415 48 48 ASP HB2 H 2.134 0.020 2 416 48 48 ASP HB3 H 3.309 0.020 2 417 48 48 ASP CA C 54.392 0.400 1 418 48 48 ASP CB C 44.075 0.400 1 419 48 48 ASP N N 118.524 0.400 1 420 49 49 SER H H 8.130 0.020 1 421 49 49 SER HA H 4.545 0.020 1 422 49 49 SER HB2 H 3.447 0.020 2 423 49 49 SER HB3 H 3.813 0.020 2 424 49 49 SER CA C 56.903 0.400 1 425 49 49 SER CB C 64.687 0.400 1 426 49 49 SER N N 117.215 0.400 1 427 50 50 SER H H 7.998 0.020 1 428 50 50 SER HA H 4.027 0.020 1 429 50 50 SER HB2 H 3.622 0.020 2 430 50 50 SER HB3 H 3.622 0.020 2 431 50 50 SER CA C 61.468 0.400 1 432 50 50 SER CB C 61.417 0.400 1 433 50 50 SER N N 124.661 0.400 1 434 51 51 LYS H H 7.709 0.020 1 435 51 51 LYS HA H 3.487 0.020 1 436 51 51 LYS HB2 H 1.313 0.020 2 437 51 51 LYS HB3 H 1.506 0.020 2 438 51 51 LYS HD2 H 1.262 0.020 2 439 51 51 LYS HD3 H 1.262 0.020 2 440 51 51 LYS HE2 H 2.596 0.020 2 441 51 51 LYS HE3 H 2.596 0.020 2 442 51 51 LYS HG2 H 0.489 0.020 2 443 51 51 LYS HG3 H 0.926 0.020 2 444 51 51 LYS CA C 58.882 0.400 1 445 51 51 LYS CB C 31.373 0.400 1 446 51 51 LYS CD C 28.749 0.400 1 447 51 51 LYS CE C 41.498 0.400 1 448 51 51 LYS CG C 25.321 0.400 1 449 51 51 LYS N N 124.195 0.400 1 450 52 52 ASP H H 7.346 0.020 1 451 52 52 ASP HA H 4.264 0.020 1 452 52 52 ASP HB2 H 2.574 0.020 2 453 52 52 ASP HB3 H 2.701 0.020 2 454 52 52 ASP CA C 56.480 0.400 1 455 52 52 ASP CB C 40.103 0.400 1 456 52 52 ASP N N 119.072 0.400 1 457 53 53 ARG H H 6.958 0.020 1 458 53 53 ARG HA H 4.423 0.020 1 459 53 53 ARG HB2 H 1.880 0.020 2 460 53 53 ARG HB3 H 2.026 0.020 2 461 53 53 ARG HD2 H 3.226 0.020 2 462 53 53 ARG HD3 H 3.226 0.020 2 463 53 53 ARG HG2 H 1.663 0.020 2 464 53 53 ARG HG3 H 1.663 0.020 2 465 53 53 ARG CA C 55.842 0.400 1 466 53 53 ARG CB C 31.378 0.400 1 467 53 53 ARG CD C 43.328 0.400 1 468 53 53 ARG CG C 28.386 0.400 1 469 53 53 ARG N N 115.006 0.400 1 470 54 54 ASN H H 7.856 0.020 1 471 54 54 ASN HA H 4.345 0.020 1 472 54 54 ASN HB2 H 2.633 0.020 2 473 54 54 ASN HB3 H 3.142 0.020 2 474 54 54 ASN CA C 54.388 0.400 1 475 54 54 ASN CB C 37.793 0.400 1 476 54 54 ASN N N 117.200 0.400 1 477 55 55 ASP H H 7.638 0.020 1 478 55 55 ASP HA H 5.324 0.020 1 479 55 55 ASP HB2 H 2.385 0.020 2 480 55 55 ASP HB3 H 2.747 0.020 2 481 55 55 ASP CA C 51.698 0.400 1 482 55 55 ASP CB C 43.291 0.400 1 483 55 55 ASP N N 115.770 0.400 1 484 56 56 PRO HA H 3.967 0.020 1 485 56 56 PRO HB2 H 1.351 0.020 2 486 56 56 PRO HB3 H 1.509 0.020 2 487 56 56 PRO HD2 H 3.582 0.020 2 488 56 56 PRO HD3 H 3.792 0.020 2 489 56 56 PRO HG2 H 1.365 0.020 2 490 56 56 PRO HG3 H 1.365 0.020 2 491 56 56 PRO CA C 63.176 0.400 1 492 56 56 PRO CB C 32.257 0.400 1 493 56 56 PRO CD C 50.488 0.400 1 494 56 56 PRO CG C 26.865 0.400 1 495 57 57 PHE H H 9.178 0.020 1 496 57 57 PHE HA H 4.895 0.020 1 497 57 57 PHE HB2 H 3.250 0.020 2 498 57 57 PHE HB3 H 3.485 0.020 2 499 57 57 PHE HD1 H 7.342 0.020 1 500 57 57 PHE HD2 H 7.342 0.020 1 501 57 57 PHE HE1 H 7.029 0.020 1 502 57 57 PHE HE2 H 7.029 0.020 1 503 57 57 PHE HZ H 7.066 0.020 1 504 57 57 PHE CA C 57.132 0.400 1 505 57 57 PHE CB C 42.375 0.400 1 506 57 57 PHE N N 124.387 0.400 1 507 58 58 ALA H H 7.935 0.020 1 508 58 58 ALA HA H 5.905 0.020 1 509 58 58 ALA HB H 1.056 0.020 1 510 58 58 ALA CA C 49.687 0.400 1 511 58 58 ALA CB C 21.407 0.400 1 512 58 58 ALA N N 130.582 0.400 1 513 59 59 PHE H H 8.404 0.020 1 514 59 59 PHE HA H 4.644 0.020 1 515 59 59 PHE HB2 H 2.679 0.020 2 516 59 59 PHE HB3 H 2.997 0.020 2 517 59 59 PHE HD1 H 6.959 0.020 1 518 59 59 PHE HD2 H 6.959 0.020 1 519 59 59 PHE HE1 H 7.201 0.020 1 520 59 59 PHE HE2 H 7.201 0.020 1 521 59 59 PHE HZ H 6.793 0.020 1 522 59 59 PHE CA C 55.595 0.400 1 523 59 59 PHE CB C 40.910 0.400 1 524 59 59 PHE N N 115.200 0.400 1 525 60 60 VAL H H 8.162 0.020 1 526 60 60 VAL HA H 4.039 0.020 1 527 60 60 VAL HB H 1.923 0.020 1 528 60 60 VAL HG1 H 0.608 0.020 2 529 60 60 VAL HG2 H 0.881 0.020 2 530 60 60 VAL CA C 62.047 0.400 1 531 60 60 VAL CB C 31.695 0.400 1 532 60 60 VAL CG2 C 21.072 0.400 1 533 60 60 VAL N N 120.070 0.400 1 534 61 61 LEU H H 8.913 0.020 1 535 61 61 LEU HA H 4.241 0.020 1 536 61 61 LEU HB2 H 1.178 0.020 2 537 61 61 LEU HB3 H 1.932 0.020 2 538 61 61 LEU HD1 H 0.586 0.020 2 539 61 61 LEU HD2 H 0.586 0.020 2 540 61 61 LEU CA C 56.425 0.400 1 541 61 61 LEU CB C 41.692 0.400 1 542 61 61 LEU CD1 C 26.700 0.400 1 543 61 61 LEU CD2 C 25.281 0.400 1 544 61 61 LEU CG C 26.700 0.400 1 545 61 61 LEU N N 134.395 0.400 1 546 62 62 GLY H H 9.785 0.020 1 547 62 62 GLY HA2 H 3.557 0.020 2 548 62 62 GLY HA3 H 4.147 0.020 2 549 62 62 GLY CA C 45.763 0.400 1 550 62 62 GLY N N 119.561 0.400 1 551 63 63 GLY H H 8.347 0.020 1 552 63 63 GLY HA2 H 3.547 0.020 2 553 63 63 GLY HA3 H 4.246 0.020 2 554 63 63 GLY CA C 45.681 0.400 1 555 63 63 GLY N N 106.996 0.400 1 556 64 64 GLY H H 9.307 0.020 1 557 64 64 GLY HA2 H 4.026 0.020 2 558 64 64 GLY HA3 H 4.026 0.020 2 559 64 64 GLY CA C 46.275 0.400 1 560 64 64 GLY N N 112.040 0.400 1 561 65 65 MET H H 9.515 0.020 1 562 65 65 MET HA H 4.442 0.020 1 563 65 65 MET HB2 H 2.077 0.020 2 564 65 65 MET HB3 H 2.077 0.020 2 565 65 65 MET HE H 2.153 0.020 1 566 65 65 MET HG2 H 2.597 0.020 2 567 65 65 MET HG3 H 2.597 0.020 2 568 65 65 MET CA C 56.370 0.400 1 569 65 65 MET CB C 33.643 0.400 1 570 65 65 MET CE C 17.064 0.400 1 571 65 65 MET CG C 32.465 0.400 1 572 65 65 MET N N 118.768 0.400 1 573 66 66 VAL H H 6.879 0.020 1 574 66 66 VAL HA H 4.230 0.020 1 575 66 66 VAL HB H 1.417 0.020 1 576 66 66 VAL HG1 H 0.056 0.020 2 577 66 66 VAL HG2 H 0.401 0.020 2 578 66 66 VAL CA C 57.951 0.400 1 579 66 66 VAL CB C 35.583 0.400 1 580 66 66 VAL CG1 C 21.512 0.400 1 581 66 66 VAL CG2 C 18.925 0.400 1 582 66 66 VAL N N 110.254 0.400 1 583 67 67 ILE H H 7.327 0.020 1 584 67 67 ILE HA H 3.816 0.020 1 585 67 67 ILE HB H 2.072 0.020 1 586 67 67 ILE HD1 H 0.507 0.020 1 587 67 67 ILE HG12 H 0.873 0.020 2 588 67 67 ILE HG13 H 0.873 0.020 2 589 67 67 ILE HG2 H -0.015 0.020 1 590 67 67 ILE CA C 62.151 0.400 1 591 67 67 ILE CB C 37.309 0.400 1 592 67 67 ILE CD1 C 14.475 0.400 1 593 67 67 ILE CG1 C 25.043 0.400 1 594 67 67 ILE CG2 C 17.328 0.400 1 595 67 67 ILE N N 112.650 0.400 1 596 68 68 LYS H H 8.985 0.020 1 597 68 68 LYS HA H 4.196 0.020 1 598 68 68 LYS HB2 H 1.698 0.020 2 599 68 68 LYS HB3 H 1.865 0.020 2 600 68 68 LYS HD2 H 1.735 0.020 2 601 68 68 LYS HD3 H 1.735 0.020 2 602 68 68 LYS HE2 H 3.019 0.020 2 603 68 68 LYS HE3 H 3.019 0.020 2 604 68 68 LYS HG2 H 1.594 0.020 2 605 68 68 LYS HG3 H 1.594 0.020 2 606 68 68 LYS CA C 59.923 0.400 1 607 68 68 LYS CB C 33.284 0.400 1 608 68 68 LYS CD C 29.431 0.400 1 609 68 68 LYS CE C 42.038 0.400 1 610 68 68 LYS CG C 25.895 0.400 1 611 68 68 LYS N N 124.625 0.400 1 612 69 69 GLY H H 9.606 0.020 1 613 69 69 GLY HA2 H 3.570 0.020 2 614 69 69 GLY HA3 H 3.939 0.020 2 615 69 69 GLY CA C 47.589 0.400 1 616 69 69 GLY N N 102.467 0.400 1 617 70 70 TRP H H 7.627 0.020 1 618 70 70 TRP HA H 4.223 0.020 1 619 70 70 TRP HB2 H 2.741 0.020 2 620 70 70 TRP HB3 H 2.920 0.020 2 621 70 70 TRP HD1 H 6.183 0.020 1 622 70 70 TRP HE3 H 6.475 0.020 1 623 70 70 TRP HH2 H 5.612 0.020 1 624 70 70 TRP HZ2 H 6.005 0.020 1 625 70 70 TRP HZ3 H 6.382 0.020 1 626 70 70 TRP CA C 59.817 0.400 1 627 70 70 TRP CB C 29.462 0.400 1 628 70 70 TRP N N 120.259 0.400 1 629 71 71 ASP H H 7.107 0.020 1 630 71 71 ASP HA H 4.773 0.020 1 631 71 71 ASP HB2 H 2.574 0.020 2 632 71 71 ASP HB3 H 2.739 0.020 2 633 71 71 ASP CA C 57.301 0.400 1 634 71 71 ASP CB C 41.074 0.400 1 635 71 71 ASP N N 119.833 0.400 1 636 72 72 GLU H H 7.980 0.020 1 637 72 72 GLU HA H 4.080 0.020 1 638 72 72 GLU HB2 H 1.784 0.020 2 639 72 72 GLU HB3 H 2.030 0.020 2 640 72 72 GLU HG2 H 1.902 0.020 2 641 72 72 GLU HG3 H 2.395 0.020 2 642 72 72 GLU CA C 58.292 0.400 1 643 72 72 GLU CB C 30.380 0.400 1 644 72 72 GLU CG C 35.745 0.400 1 645 72 72 GLU N N 114.408 0.400 1 646 73 73 GLY H H 7.809 0.020 1 647 73 73 GLY HA2 H 3.568 0.020 2 648 73 73 GLY HA3 H 3.568 0.020 2 649 73 73 GLY CA C 47.483 0.400 1 650 73 73 GLY N N 104.837 0.400 1 651 74 74 VAL H H 8.074 0.020 1 652 74 74 VAL HA H 3.675 0.020 1 653 74 74 VAL HB H 2.058 0.020 1 654 74 74 VAL HG1 H 0.805 0.020 2 655 74 74 VAL HG2 H 0.855 0.020 2 656 74 74 VAL CA C 63.628 0.400 1 657 74 74 VAL CB C 31.226 0.400 1 658 74 74 VAL CG1 C 21.000 0.400 1 659 74 74 VAL CG2 C 21.374 0.400 1 660 74 74 VAL N N 117.573 0.400 1 661 75 75 GLN H H 6.552 0.020 1 662 75 75 GLN HA H 3.582 0.020 1 663 75 75 GLN HB2 H 1.996 0.020 2 664 75 75 GLN HB3 H 2.102 0.020 2 665 75 75 GLN HG2 H 1.954 0.020 2 666 75 75 GLN HG3 H 2.631 0.020 2 667 75 75 GLN CA C 58.428 0.400 1 668 75 75 GLN CB C 28.713 0.400 1 669 75 75 GLN CG C 35.014 0.400 1 670 75 75 GLN N N 116.703 0.400 1 671 76 76 GLY H H 8.605 0.020 1 672 76 76 GLY HA2 H 3.649 0.020 2 673 76 76 GLY HA3 H 4.505 0.020 2 674 76 76 GLY CA C 45.064 0.400 1 675 76 76 GLY N N 111.525 0.400 1 676 77 77 MET H H 7.689 0.020 1 677 77 77 MET HA H 3.947 0.020 1 678 77 77 MET HB2 H 1.946 0.020 2 679 77 77 MET HB3 H 1.946 0.020 2 680 77 77 MET HE H 2.037 0.020 1 681 77 77 MET HG2 H 2.521 0.020 2 682 77 77 MET HG3 H 2.521 0.020 2 683 77 77 MET CA C 58.289 0.400 1 684 77 77 MET CB C 35.115 0.400 1 685 77 77 MET CE C 17.883 0.400 1 686 77 77 MET CG C 33.004 0.400 1 687 77 77 MET N N 119.194 0.400 1 688 78 78 LYS H H 8.370 0.020 1 689 78 78 LYS HA H 5.008 0.020 1 690 78 78 LYS HB2 H 1.058 0.020 2 691 78 78 LYS HB3 H 1.455 0.020 2 692 78 78 LYS HD2 H 1.493 0.020 2 693 78 78 LYS HD3 H 1.626 0.020 2 694 78 78 LYS HE2 H 2.933 0.020 2 695 78 78 LYS HE3 H 2.933 0.020 2 696 78 78 LYS HG2 H 1.085 0.020 2 697 78 78 LYS HG3 H 1.234 0.020 2 698 78 78 LYS CA C 54.067 0.400 1 699 78 78 LYS CB C 34.942 0.400 1 700 78 78 LYS CD C 29.318 0.400 1 701 78 78 LYS CE C 42.011 0.400 1 702 78 78 LYS CG C 25.819 0.400 1 703 78 78 LYS N N 119.286 0.400 1 704 79 79 VAL H H 8.651 0.020 1 705 79 79 VAL HA H 3.164 0.020 1 706 79 79 VAL HB H 1.887 0.020 1 707 79 79 VAL HG1 H 0.910 0.020 2 708 79 79 VAL HG2 H 1.085 0.020 2 709 79 79 VAL CA C 66.650 0.400 1 710 79 79 VAL CB C 31.940 0.400 1 711 79 79 VAL CG1 C 21.804 0.400 1 712 79 79 VAL CG2 C 23.768 0.400 1 713 79 79 VAL N N 123.193 0.400 1 714 80 80 GLY H H 8.606 0.020 1 715 80 80 GLY HA2 H 3.892 0.020 2 716 80 80 GLY HA3 H 4.640 0.020 2 717 80 80 GLY CA C 44.454 0.400 1 718 80 80 GLY N N 115.873 0.400 1 719 81 81 GLY H H 9.304 0.020 1 720 81 81 GLY HA2 H 3.569 0.020 2 721 81 81 GLY HA3 H 3.923 0.020 2 722 81 81 GLY CA C 45.092 0.400 1 723 81 81 GLY N N 111.025 0.400 1 724 82 82 VAL H H 8.445 0.020 1 725 82 82 VAL HA H 5.158 0.020 1 726 82 82 VAL HB H 1.915 0.020 1 727 82 82 VAL HG1 H 0.885 0.020 2 728 82 82 VAL HG2 H 0.891 0.020 2 729 82 82 VAL CA C 61.591 0.400 1 730 82 82 VAL CB C 34.546 0.400 1 731 82 82 VAL CG1 C 21.096 0.400 1 732 82 82 VAL N N 119.622 0.400 1 733 83 83 ARG H H 9.439 0.020 1 734 83 83 ARG HA H 5.350 0.020 1 735 83 83 ARG HB2 H 1.913 0.020 2 736 83 83 ARG HB3 H 2.065 0.020 2 737 83 83 ARG HD2 H 2.900 0.020 2 738 83 83 ARG HD3 H 2.900 0.020 2 739 83 83 ARG HG2 H 1.489 0.020 2 740 83 83 ARG HG3 H 1.489 0.020 2 741 83 83 ARG CA C 54.691 0.400 1 742 83 83 ARG CB C 36.038 0.400 1 743 83 83 ARG CD C 42.823 0.400 1 744 83 83 ARG CG C 26.416 0.400 1 745 83 83 ARG N N 130.470 0.400 1 746 84 84 ARG H H 9.616 0.020 1 747 84 84 ARG HA H 5.741 0.020 1 748 84 84 ARG HB2 H 1.694 0.020 2 749 84 84 ARG HB3 H 2.015 0.020 2 750 84 84 ARG HD2 H 3.190 0.020 2 751 84 84 ARG HD3 H 3.190 0.020 2 752 84 84 ARG HG2 H 1.605 0.020 2 753 84 84 ARG HG3 H 1.605 0.020 2 754 84 84 ARG CA C 54.318 0.400 1 755 84 84 ARG CB C 33.020 0.400 1 756 84 84 ARG CD C 43.502 0.400 1 757 84 84 ARG CG C 27.493 0.400 1 758 84 84 ARG N N 127.473 0.400 1 759 85 85 LEU H H 10.130 0.020 1 760 85 85 LEU HA H 5.265 0.020 1 761 85 85 LEU HB2 H 1.426 0.020 2 762 85 85 LEU HB3 H 2.022 0.020 2 763 85 85 LEU HD1 H 0.605 0.020 2 764 85 85 LEU HD2 H 0.800 0.020 2 765 85 85 LEU HG H 1.620 0.020 1 766 85 85 LEU CA C 53.938 0.400 1 767 85 85 LEU CB C 45.752 0.400 1 768 85 85 LEU CD1 C 26.259 0.400 1 769 85 85 LEU CD2 C 24.908 0.400 1 770 85 85 LEU CG C 27.121 0.400 1 771 85 85 LEU N N 128.541 0.400 1 772 86 86 THR H H 9.590 0.020 1 773 86 86 THR HA H 5.045 0.020 1 774 86 86 THR HB H 4.140 0.020 1 775 86 86 THR HG2 H 1.043 0.020 1 776 86 86 THR CA C 63.533 0.400 1 777 86 86 THR CB C 68.889 0.400 1 778 86 86 THR CG2 C 20.636 0.400 1 779 86 86 THR N N 121.466 0.400 1 780 87 87 ILE H H 10.114 0.020 1 781 87 87 ILE HA H 4.543 0.020 1 782 87 87 ILE HB H 2.131 0.020 1 783 87 87 ILE HD1 H 0.958 0.020 1 784 87 87 ILE HG12 H 1.865 0.020 2 785 87 87 ILE HG13 H 1.865 0.020 2 786 87 87 ILE HG2 H 0.926 0.020 1 787 87 87 ILE CA C 58.905 0.400 1 788 87 87 ILE CB C 40.471 0.400 1 789 87 87 ILE CD1 C 15.336 0.400 1 790 87 87 ILE CG1 C 27.920 0.400 1 791 87 87 ILE CG2 C 18.739 0.400 1 792 87 87 ILE N N 129.663 0.400 1 793 89 89 PRO HA H 4.426 0.020 1 794 89 89 PRO HB2 H 2.018 0.020 2 795 89 89 PRO HD2 H 3.580 0.020 2 796 89 89 PRO HD3 H 3.701 0.020 2 797 89 89 PRO HG2 H 1.707 0.020 2 798 89 89 PRO HG3 H 1.707 0.020 2 799 89 89 PRO CB C 31.183 0.400 1 800 89 89 PRO CD C 50.446 0.400 1 801 89 89 PRO CG C 27.826 0.400 1 802 90 90 GLN H H 9.566 0.020 1 803 90 90 GLN HA H 4.284 0.020 1 804 90 90 GLN HB2 H 2.115 0.020 2 805 90 90 GLN HB3 H 2.115 0.020 2 806 90 90 GLN HG2 H 2.676 0.020 2 807 90 90 GLN HG3 H 2.676 0.020 2 808 90 90 GLN CA C 58.492 0.400 1 809 90 90 GLN CB C 26.383 0.400 1 810 90 90 GLN CG C 33.210 0.400 1 811 90 90 GLN N N 118.511 0.400 1 812 91 91 LEU H H 7.971 0.020 1 813 91 91 LEU HA H 4.612 0.020 1 814 91 91 LEU HB2 H 1.432 0.020 2 815 91 91 LEU HB3 H 1.432 0.020 2 816 91 91 LEU HD1 H 0.853 0.020 2 817 91 91 LEU HD2 H 0.792 0.020 2 818 91 91 LEU HG H 1.614 0.020 1 819 91 91 LEU CA C 53.608 0.400 1 820 91 91 LEU CB C 43.085 0.400 1 821 91 91 LEU CD1 C 25.956 0.400 1 822 91 91 LEU CD2 C 22.371 0.400 1 823 91 91 LEU CG C 25.831 0.400 1 824 91 91 LEU N N 119.427 0.400 1 825 92 92 GLY H H 7.719 0.020 1 826 92 92 GLY HA2 H 3.290 0.020 2 827 92 92 GLY HA3 H 4.197 0.020 2 828 92 92 GLY CA C 45.181 0.400 1 829 92 92 GLY N N 110.266 0.400 1 830 93 93 TYR H H 9.735 0.020 1 831 93 93 TYR HA H 4.448 0.020 1 832 93 93 TYR HB2 H 2.507 0.020 2 833 93 93 TYR HB3 H 3.151 0.020 2 834 93 93 TYR HD1 H 6.988 0.020 1 835 93 93 TYR HD2 H 6.988 0.020 1 836 93 93 TYR HE1 H 6.498 0.020 1 837 93 93 TYR HE2 H 6.498 0.020 1 838 93 93 TYR CA C 58.783 0.400 1 839 93 93 TYR CB C 37.777 0.400 1 840 93 93 TYR N N 127.032 0.400 1 841 94 94 GLY H H 8.458 0.020 1 842 94 94 GLY HA2 H 3.607 0.020 2 843 94 94 GLY HA3 H 3.913 0.020 2 844 94 94 GLY CA C 46.915 0.400 1 845 94 94 GLY N N 108.189 0.400 1 846 95 95 ALA HA H 4.147 0.020 1 847 95 95 ALA HB H 1.450 0.020 1 848 95 95 ALA CA C 53.467 0.400 1 849 95 95 ALA CB C 18.823 0.400 1 850 96 96 ARG H H 8.053 0.020 1 851 96 96 ARG HA H 4.218 0.020 1 852 96 96 ARG HB2 H 1.984 0.020 2 853 96 96 ARG HB3 H 1.984 0.020 2 854 96 96 ARG HD2 H 3.236 0.020 2 855 96 96 ARG HD3 H 3.236 0.020 2 856 96 96 ARG HG2 H 1.728 0.020 2 857 96 96 ARG HG3 H 1.728 0.020 2 858 96 96 ARG CA C 57.429 0.400 1 859 96 96 ARG CB C 31.324 0.400 1 860 96 96 ARG CD C 43.343 0.400 1 861 96 96 ARG CG C 27.370 0.400 1 862 96 96 ARG N N 115.560 0.400 1 863 97 97 GLY H H 7.050 0.020 1 864 97 97 GLY HA2 H 3.273 0.020 2 865 97 97 GLY HA3 H 3.826 0.020 2 866 97 97 GLY CA C 44.710 0.400 1 867 97 97 GLY N N 104.121 0.400 1 868 98 98 ALA H H 8.382 0.020 1 869 98 98 ALA HA H 4.304 0.020 1 870 98 98 ALA HB H 0.455 0.020 1 871 98 98 ALA CA C 52.491 0.400 1 872 98 98 ALA CB C 20.132 0.400 1 873 98 98 ALA N N 120.680 0.400 1 874 99 99 GLY H H 8.729 0.020 1 875 99 99 GLY HA2 H 3.809 0.020 2 876 99 99 GLY HA3 H 4.014 0.020 2 877 99 99 GLY CA C 46.836 0.400 1 878 99 99 GLY N N 111.153 0.400 1 879 100 100 GLY H H 8.674 0.020 1 880 100 100 GLY HA2 H 3.801 0.020 2 881 100 100 GLY HA3 H 3.984 0.020 2 882 100 100 GLY CA C 45.624 0.400 1 883 100 100 GLY N N 110.992 0.400 1 884 101 101 VAL H H 7.752 0.020 1 885 101 101 VAL HA H 4.115 0.020 1 886 101 101 VAL HB H 1.975 0.020 1 887 101 101 VAL HG1 H 0.915 0.020 2 888 101 101 VAL HG2 H 0.919 0.020 2 889 101 101 VAL CA C 62.953 0.400 1 890 101 101 VAL CB C 34.165 0.400 1 891 101 101 VAL CG1 C 20.691 0.400 1 892 101 101 VAL N N 116.662 0.400 1 893 102 102 ILE H H 7.489 0.020 1 894 102 102 ILE HA H 4.230 0.020 1 895 102 102 ILE HB H 1.427 0.020 1 896 102 102 ILE HD1 H -0.012 0.020 1 897 102 102 ILE HG12 H 0.085 0.020 2 898 102 102 ILE HG13 H 0.863 0.020 2 899 102 102 ILE HG2 H 0.720 0.020 1 900 102 102 ILE CA C 57.822 0.400 1 901 102 102 ILE CB C 38.880 0.400 1 902 102 102 ILE CD1 C 13.021 0.400 1 903 102 102 ILE CG1 C 27.003 0.400 1 904 102 102 ILE CG2 C 17.852 0.400 1 905 102 102 ILE N N 119.845 0.400 1 906 104 104 PRO HA H 3.762 0.020 1 907 104 104 PRO HB2 H 1.658 0.020 2 908 104 104 PRO HB3 H 2.401 0.020 2 909 104 104 PRO HD2 H 3.466 0.020 2 910 104 104 PRO HD3 H 3.708 0.020 2 911 104 104 PRO HG2 H 1.727 0.020 2 912 104 104 PRO HG3 H 1.727 0.020 2 913 104 104 PRO CA C 63.531 0.400 1 914 104 104 PRO CB C 33.181 0.400 1 915 104 104 PRO CD C 50.802 0.400 1 916 104 104 PRO CG C 27.961 0.400 1 917 105 105 ASN H H 8.546 0.020 1 918 105 105 ASN HA H 3.933 0.020 1 919 105 105 ASN HB2 H 2.770 0.020 2 920 105 105 ASN HB3 H 2.927 0.020 2 921 105 105 ASN CA C 54.424 0.400 1 922 105 105 ASN CB C 37.340 0.400 1 923 105 105 ASN N N 117.184 0.400 1 924 106 106 ALA H H 7.744 0.020 1 925 106 106 ALA HA H 4.403 0.020 1 926 106 106 ALA HB H 1.232 0.020 1 927 106 106 ALA CA C 52.624 0.400 1 928 106 106 ALA CB C 20.684 0.400 1 929 106 106 ALA N N 121.314 0.400 1 930 107 107 THR H H 8.458 0.020 1 931 107 107 THR HA H 4.754 0.020 1 932 107 107 THR HB H 3.993 0.020 1 933 107 107 THR HG2 H 1.006 0.020 1 934 107 107 THR CA C 63.482 0.400 1 935 107 107 THR CB C 69.374 0.400 1 936 107 107 THR CG2 C 20.804 0.400 1 937 107 107 THR N N 121.754 0.400 1 938 108 108 LEU H H 8.884 0.020 1 939 108 108 LEU HA H 5.095 0.020 1 940 108 108 LEU HB2 H 1.498 0.020 2 941 108 108 LEU HB3 H 1.881 0.020 2 942 108 108 LEU HD1 H 0.732 0.020 2 943 108 108 LEU HD2 H 1.164 0.020 2 944 108 108 LEU HG H 1.875 0.020 1 945 108 108 LEU CA C 53.083 0.400 1 946 108 108 LEU CB C 46.666 0.400 1 947 108 108 LEU CD1 C 26.800 0.400 1 948 108 108 LEU CD2 C 23.350 0.400 1 949 108 108 LEU CG C 27.161 0.400 1 950 108 108 LEU N N 125.839 0.400 1 951 109 109 VAL H H 8.970 0.020 1 952 109 109 VAL HA H 5.481 0.020 1 953 109 109 VAL HB H 2.037 0.020 1 954 109 109 VAL HG1 H 0.910 0.020 2 955 109 109 VAL HG2 H 0.910 0.020 2 956 109 109 VAL CA C 60.826 0.400 1 957 109 109 VAL CB C 34.093 0.400 1 958 109 109 VAL CG1 C 20.872 0.400 1 959 109 109 VAL N N 122.756 0.400 1 960 110 110 PHE H H 9.778 0.020 1 961 110 110 PHE HA H 6.392 0.020 1 962 110 110 PHE HB2 H 2.760 0.020 2 963 110 110 PHE HB3 H 2.929 0.020 2 964 110 110 PHE HD1 H 7.264 0.020 1 965 110 110 PHE HD2 H 7.264 0.020 1 966 110 110 PHE HZ H 7.634 0.020 1 967 110 110 PHE CA C 55.373 0.400 1 968 110 110 PHE CB C 44.942 0.400 1 969 110 110 PHE N N 121.452 0.400 1 970 111 111 GLU H H 9.180 0.020 1 971 111 111 GLU HA H 5.196 0.020 1 972 111 111 GLU HB2 H 2.092 0.020 2 973 111 111 GLU HB3 H 2.247 0.020 2 974 111 111 GLU HG2 H 2.093 0.020 2 975 111 111 GLU HG3 H 2.324 0.020 2 976 111 111 GLU CA C 56.769 0.400 1 977 111 111 GLU CB C 32.281 0.400 1 978 111 111 GLU CG C 38.282 0.400 1 979 111 111 GLU N N 121.691 0.400 1 980 112 112 VAL H H 9.307 0.020 1 981 112 112 VAL HA H 4.852 0.020 1 982 112 112 VAL HB H 1.751 0.020 1 983 112 112 VAL HG1 H 0.403 0.020 2 984 112 112 VAL HG2 H 0.572 0.020 2 985 112 112 VAL CA C 61.085 0.400 1 986 112 112 VAL CB C 34.647 0.400 1 987 112 112 VAL CG1 C 20.894 0.400 1 988 112 112 VAL CG2 C 21.048 0.400 1 989 112 112 VAL N N 126.159 0.400 1 990 113 113 GLU H H 9.550 0.020 1 991 113 113 GLU HA H 5.475 0.020 1 992 113 113 GLU HB2 H 1.928 0.020 2 993 113 113 GLU HB3 H 2.027 0.020 2 994 113 113 GLU HG2 H 1.974 0.020 2 995 113 113 GLU HG3 H 2.140 0.020 2 996 113 113 GLU CA C 53.244 0.400 1 997 113 113 GLU CB C 32.504 0.400 1 998 113 113 GLU CG C 35.486 0.400 1 999 113 113 GLU N N 128.018 0.400 1 1000 114 114 LEU H H 8.275 0.020 1 1001 114 114 LEU HA H 4.658 0.020 1 1002 114 114 LEU HB2 H 1.177 0.020 2 1003 114 114 LEU HB3 H 2.064 0.020 2 1004 114 114 LEU HD1 H 0.578 0.020 2 1005 114 114 LEU HD2 H 0.885 0.020 2 1006 114 114 LEU HG H 1.254 0.020 1 1007 114 114 LEU CA C 55.225 0.400 1 1008 114 114 LEU CB C 41.598 0.400 1 1009 114 114 LEU CD1 C 20.953 0.400 1 1010 114 114 LEU CD2 C 20.958 0.400 1 1011 114 114 LEU CG C 27.750 0.400 1 1012 114 114 LEU N N 126.110 0.400 1 1013 115 115 LEU H H 9.273 0.020 1 1014 115 115 LEU HA H 4.436 0.020 1 1015 115 115 LEU HB2 H 1.431 0.020 2 1016 115 115 LEU HB3 H 1.431 0.020 2 1017 115 115 LEU HD1 H 0.542 0.020 2 1018 115 115 LEU HD2 H 0.859 0.020 2 1019 115 115 LEU HG H 1.649 0.020 1 1020 115 115 LEU CA C 55.872 0.400 1 1021 115 115 LEU CB C 42.693 0.400 1 1022 115 115 LEU CD1 C 25.890 0.400 1 1023 115 115 LEU CG C 26.860 0.400 1 1024 115 115 LEU N N 130.001 0.400 1 1025 116 116 ASP H H 7.744 0.020 1 1026 116 116 ASP HA H 4.661 0.020 1 1027 116 116 ASP HB2 H 2.470 0.020 2 1028 116 116 ASP HB3 H 2.518 0.020 2 1029 116 116 ASP CA C 54.407 0.400 1 1030 116 116 ASP CB C 43.956 0.400 1 1031 116 116 ASP N N 115.299 0.400 1 1032 117 117 VAL H H 7.665 0.020 1 1033 117 117 VAL HA H 4.174 0.020 1 1034 117 117 VAL HB H 2.088 0.020 1 1035 117 117 VAL HG1 H 0.612 0.020 2 1036 117 117 VAL HG2 H 0.645 0.020 2 1037 117 117 VAL CA C 62.571 0.400 1 1038 117 117 VAL CB C 33.688 0.400 1 1039 117 117 VAL CG1 C 21.690 0.400 1 1040 117 117 VAL CG2 C 21.109 0.400 1 1041 117 117 VAL N N 121.591 0.400 1 stop_ save_