data_18443 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a thioredoxin from Thermus thermophilus ; _BMRB_accession_number 18443 _BMRB_flat_file_name bmr18443.str _Entry_type original _Submission_date 2012-05-04 _Accession_date 2012-05-04 _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 Harris R. . . 2 Bandaranayake A. D. . 3 Banu R. . . 4 Bonanno J. B. . 5 Calarese D. A. . 6 Celikgil A. . . 7 Chamala S. . . 8 Chan M. K. . 9 Chaparro R. . . 10 Evans B. . . 11 Garforth S. . . 12 Gizzi A. . . 13 Hillerich B. . . 14 Kar A. . . 15 Lafleur J. . . 16 Lim S. . . 17 Love J. . . 18 Matikainen B. . . 19 Patel H. . . 20 Seidel R. D. . 21 Smith B. . . 22 Stead M. . . 23 Girvin M. E. . 24 Almo S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 712 "13C chemical shifts" 547 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-05 original author . stop_ _Original_release_date 2012-06-05 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a thioredoxin from Thermus thermophilus' _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 Harris R. . . 2 Bandaranayake A. D. . 3 Banu R. . . 4 Bonanno J. B. . 5 Calarese D. A. . 6 Celikgil A. . . 7 Chamala S. . . 8 Chan M. K. . 9 Chaparro R. . . 10 Evans B. . . 11 Garforth S. . . 12 Gizzi A. . . 13 Hillerich B. . . 14 Kar A. . . 15 Lafleur J. . . 16 Lim S. . . 17 Love J. . . 18 Matikainen B. . . 19 Patel H. . . 20 Seidel R. D. . 21 Smith B. . . 22 Stead M. . . 23 Girvin M. E. . 24 Almo S. C. . 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 thioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thioredoxin $thioredoxin 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_thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thioredoxin _Molecular_mass 14740.037 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MSLRWYPYPEALALAQAHGR MVMVYFHSEHCPYCQQMNTF VLSDPGVSRLLEARFVVASV SVDTPEGQELARRYRVPGTP TFVFLVPKAGAWEEVGRLFG SRPRAEFLKELRQVCVKGGA CGEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 ARG 5 TRP 6 TYR 7 PRO 8 TYR 9 PRO 10 GLU 11 ALA 12 LEU 13 ALA 14 LEU 15 ALA 16 GLN 17 ALA 18 HIS 19 GLY 20 ARG 21 MET 22 VAL 23 MET 24 VAL 25 TYR 26 PHE 27 HIS 28 SER 29 GLU 30 HIS 31 CYS 32 PRO 33 TYR 34 CYS 35 GLN 36 GLN 37 MET 38 ASN 39 THR 40 PHE 41 VAL 42 LEU 43 SER 44 ASP 45 PRO 46 GLY 47 VAL 48 SER 49 ARG 50 LEU 51 LEU 52 GLU 53 ALA 54 ARG 55 PHE 56 VAL 57 VAL 58 ALA 59 SER 60 VAL 61 SER 62 VAL 63 ASP 64 THR 65 PRO 66 GLU 67 GLY 68 GLN 69 GLU 70 LEU 71 ALA 72 ARG 73 ARG 74 TYR 75 ARG 76 VAL 77 PRO 78 GLY 79 THR 80 PRO 81 THR 82 PHE 83 VAL 84 PHE 85 LEU 86 VAL 87 PRO 88 LYS 89 ALA 90 GLY 91 ALA 92 TRP 93 GLU 94 GLU 95 VAL 96 GLY 97 ARG 98 LEU 99 PHE 100 GLY 101 SER 102 ARG 103 PRO 104 ARG 105 ALA 106 GLU 107 PHE 108 LEU 109 LYS 110 GLU 111 LEU 112 ARG 113 GLN 114 VAL 115 CYS 116 VAL 117 LYS 118 GLY 119 GLY 120 ALA 121 CYS 122 GLY 123 GLU 124 GLY 125 HIS 126 HIS 127 HIS 128 HIS 129 HIS 130 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 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 PDB 2LST "Solution Structure Of A Thioredoxin From Thermus Thermophilus" 100.00 130 100.00 100.00 5.44e-90 DBJ BAD71245 "thioredoxin [Thermus thermophilus HB8]" 91.54 153 98.32 98.32 7.27e-80 GB AAS81399 "thioredoxin [Thermus thermophilus HB27]" 91.54 153 100.00 100.00 4.04e-81 GB AEG33835 "thioredoxin [Thermus thermophilus SG0.5JP17-16]" 91.54 153 97.48 98.32 2.81e-79 GB AFH38530 "thioredoxin-related protein [Thermus thermophilus JL-18]" 91.54 153 99.16 99.16 1.72e-80 REF WP_011228670 "thioredoxin [Thermus thermophilus]" 91.54 153 98.32 98.32 7.27e-80 REF WP_024119461 "thioredoxin [Thermus thermophilus]" 91.54 142 99.16 99.16 1.92e-80 REF WP_041443497 "thioredoxin [Thermus thermophilus]" 91.54 142 100.00 100.00 5.19e-81 REF WP_041445022 "thioredoxin [Thermus thermophilus]" 91.54 142 97.48 98.32 3.78e-79 REF YP_144688 "thioredoxin [Thermus thermophilus HB8]" 91.54 153 98.32 98.32 7.27e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $thioredoxin bacteria 274 Bacteria . Thermus thermophilus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $thioredoxin 'recombinant technology' . Escherichia coli BL21(DE3) pET 'modified pET26' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $thioredoxin 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 50mM NaCl, pH5.8, 5mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $thioredoxin 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.0 loop_ _Vendor _Address _Electronic_address '(MDDNMR) Orekhov, Jaravine, Kazimierczuk' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_MDDGUI _Saveframe_category software _Name MDDGUI _Version 1.0 loop_ _Vendor _Address _Electronic_address '(MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SIDER _Saveframe_category software _Name SIDER _Version . loop_ _Vendor _Address _Electronic_address Hansen . http://www.biochem.ucl.ac.uk/hansen/sider/ stop_ loop_ _Task 'data analysis' stop_ _Details 'Side chain rotamer analysis' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_2 save_ save_aromatic_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_aromatic_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C aromatic NOESY-HSQC' _Sample_label $sample_2 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 5.8 . pH pressure 1 . ATM temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C HSQC' 'aromatic 13C HSQC' HNCO HNCACO 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 thioredoxin _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 SER HA H 4.050 0.010 1 2 2 2 SER HB2 H 3.933 0.010 2 3 2 2 SER HB3 H 3.853 0.010 2 4 2 2 SER CA C 57.351 0.050 1 5 2 2 SER CB C 63.259 0.050 1 6 3 3 LEU HA H 4.302 0.007 1 7 3 3 LEU HB2 H 1.491 0.010 2 8 3 3 LEU HB3 H 1.416 0.010 2 9 3 3 LEU HG H 1.384 0.009 1 10 3 3 LEU HD1 H 0.896 0.005 2 11 3 3 LEU HD2 H 0.889 0.008 2 12 3 3 LEU C C 175.706 0.068 1 13 3 3 LEU CA C 55.286 0.103 1 14 3 3 LEU CB C 42.920 0.027 1 15 3 3 LEU CG C 27.087 0.050 1 16 3 3 LEU CD1 C 24.672 0.020 2 17 3 3 LEU CD2 C 26.004 0.033 2 18 4 4 ARG H H 8.502 0.004 1 19 4 4 ARG HA H 4.318 0.008 1 20 4 4 ARG HB2 H 1.628 0.005 1 21 4 4 ARG HB3 H 1.628 0.005 1 22 4 4 ARG HG2 H 1.369 0.004 2 23 4 4 ARG HG3 H 1.247 0.007 2 24 4 4 ARG HD2 H 3.043 0.008 1 25 4 4 ARG HD3 H 3.043 0.008 1 26 4 4 ARG C C 173.862 0.021 1 27 4 4 ARG CA C 54.980 0.127 1 28 4 4 ARG CB C 31.326 0.024 1 29 4 4 ARG CG C 26.776 0.026 1 30 4 4 ARG CD C 43.219 0.014 1 31 4 4 ARG N N 127.222 0.063 1 32 5 5 TRP H H 8.184 0.003 1 33 5 5 TRP HA H 5.000 0.008 1 34 5 5 TRP HB2 H 3.106 0.002 2 35 5 5 TRP HB3 H 3.040 0.004 2 36 5 5 TRP HD1 H 7.041 0.008 1 37 5 5 TRP HE1 H 9.865 0.002 1 38 5 5 TRP HE3 H 7.344 0.004 1 39 5 5 TRP HZ2 H 7.294 0.008 1 40 5 5 TRP HZ3 H 6.875 0.005 1 41 5 5 TRP HH2 H 6.901 0.010 1 42 5 5 TRP C C 176.309 0.021 1 43 5 5 TRP CA C 54.681 0.072 1 44 5 5 TRP CB C 30.890 0.026 1 45 5 5 TRP CD1 C 125.662 0.044 1 46 5 5 TRP CE3 C 120.378 0.063 1 47 5 5 TRP CZ2 C 114.501 0.043 1 48 5 5 TRP CZ3 C 121.678 0.077 1 49 5 5 TRP CH2 C 124.136 0.050 1 50 5 5 TRP N N 123.052 0.063 1 51 5 5 TRP NE1 N 127.942 0.026 1 52 6 6 TYR H H 8.818 0.005 1 53 6 6 TYR HA H 4.979 0.007 1 54 6 6 TYR HB2 H 2.591 0.007 2 55 6 6 TYR HB3 H 3.071 0.009 2 56 6 6 TYR HD1 H 7.249 0.006 3 57 6 6 TYR HD2 H 7.249 0.006 3 58 6 6 TYR HE1 H 6.835 0.006 3 59 6 6 TYR HE2 H 6.835 0.006 3 60 6 6 TYR CA C 57.184 0.048 1 61 6 6 TYR CB C 41.337 0.065 1 62 6 6 TYR CD1 C 133.388 0.032 3 63 6 6 TYR CD2 C 133.388 0.032 3 64 6 6 TYR CE1 C 118.381 0.090 3 65 6 6 TYR CE2 C 118.381 0.090 3 66 6 6 TYR N N 120.957 0.054 1 67 7 7 PRO HA H 4.910 0.007 1 68 7 7 PRO HB2 H 2.695 0.006 2 69 7 7 PRO HB3 H 2.150 0.007 2 70 7 7 PRO HG2 H 2.334 0.004 2 71 7 7 PRO HG3 H 2.213 0.009 2 72 7 7 PRO HD2 H 4.067 0.008 2 73 7 7 PRO HD3 H 4.002 0.006 2 74 7 7 PRO C C 177.869 0.000 1 75 7 7 PRO CA C 62.578 0.075 1 76 7 7 PRO CB C 32.945 0.048 1 77 7 7 PRO CG C 28.493 0.041 1 78 7 7 PRO CD C 50.904 0.050 1 79 8 8 TYR H H 9.408 0.004 1 80 8 8 TYR HA H 4.043 0.006 1 81 8 8 TYR HB2 H 2.679 0.008 2 82 8 8 TYR HB3 H 3.091 0.009 2 83 8 8 TYR HD1 H 6.653 0.009 3 84 8 8 TYR HD2 H 6.653 0.009 3 85 8 8 TYR HE1 H 6.582 0.008 3 86 8 8 TYR HE2 H 6.582 0.008 3 87 8 8 TYR CA C 64.075 0.064 1 88 8 8 TYR CB C 36.854 0.070 1 89 8 8 TYR CD1 C 132.943 0.032 3 90 8 8 TYR CD2 C 132.943 0.032 3 91 8 8 TYR CE1 C 118.355 0.045 3 92 8 8 TYR CE2 C 118.355 0.045 3 93 8 8 TYR N N 122.256 0.027 1 94 9 9 PRO HA H 4.042 0.007 1 95 9 9 PRO HB2 H 2.389 0.002 2 96 9 9 PRO HB3 H 1.983 0.005 2 97 9 9 PRO HG2 H 2.206 0.002 2 98 9 9 PRO HG3 H 2.265 0.007 2 99 9 9 PRO HD2 H 4.179 0.006 2 100 9 9 PRO HD3 H 3.833 0.007 2 101 9 9 PRO C C 180.472 0.050 1 102 9 9 PRO CA C 66.386 0.062 1 103 9 9 PRO CB C 30.526 0.034 1 104 9 9 PRO CG C 28.854 0.050 1 105 9 9 PRO CD C 49.494 0.035 1 106 10 10 GLU H H 7.093 0.005 1 107 10 10 GLU HA H 4.054 0.006 1 108 10 10 GLU HB2 H 2.148 0.013 1 109 10 10 GLU HB3 H 2.148 0.013 1 110 10 10 GLU HG2 H 2.347 0.004 1 111 10 10 GLU HG3 H 2.345 0.004 1 112 10 10 GLU C C 178.293 0.024 1 113 10 10 GLU CA C 59.030 0.073 1 114 10 10 GLU CB C 30.309 0.049 1 115 10 10 GLU CG C 36.810 0.030 1 116 10 10 GLU N N 118.047 0.048 1 117 11 11 ALA H H 8.447 0.007 1 118 11 11 ALA HA H 3.621 0.006 1 119 11 11 ALA HB H 1.260 0.007 1 120 11 11 ALA C C 178.890 0.030 1 121 11 11 ALA CA C 54.519 0.097 1 122 11 11 ALA CB C 19.045 0.019 1 123 11 11 ALA N N 121.740 0.036 1 124 12 12 LEU H H 7.354 0.005 1 125 12 12 LEU HA H 3.451 0.007 1 126 12 12 LEU HB2 H 1.327 0.008 2 127 12 12 LEU HB3 H 1.241 0.006 2 128 12 12 LEU HG H 0.480 0.010 1 129 12 12 LEU HD1 H -0.057 0.006 2 130 12 12 LEU HD2 H -0.501 0.006 2 131 12 12 LEU C C 179.331 0.000 1 132 12 12 LEU CA C 58.523 0.085 1 133 12 12 LEU CB C 40.445 0.030 1 134 12 12 LEU CG C 27.415 0.037 1 135 12 12 LEU CD1 C 23.810 0.039 2 136 12 12 LEU CD2 C 21.369 0.015 2 137 12 12 LEU N N 115.622 0.039 1 138 13 13 ALA H H 7.201 0.007 1 139 13 13 ALA HA H 4.175 0.005 1 140 13 13 ALA HB H 1.482 0.006 1 141 13 13 ALA C C 181.630 0.003 1 142 13 13 ALA CA C 55.325 0.117 1 143 13 13 ALA CB C 18.155 0.030 1 144 13 13 ALA N N 120.240 0.058 1 145 14 14 LEU H H 8.202 0.008 1 146 14 14 LEU HA H 4.087 0.010 1 147 14 14 LEU HB2 H 1.570 0.005 2 148 14 14 LEU HB3 H 1.372 0.009 2 149 14 14 LEU HG H 1.477 0.005 1 150 14 14 LEU HD1 H 0.458 0.007 2 151 14 14 LEU HD2 H 0.668 0.006 2 152 14 14 LEU C C 179.635 0.000 1 153 14 14 LEU CA C 57.688 0.094 1 154 14 14 LEU CB C 42.792 0.019 1 155 14 14 LEU CG C 26.903 0.034 1 156 14 14 LEU CD1 C 24.213 0.026 2 157 14 14 LEU CD2 C 24.139 0.028 2 158 14 14 LEU N N 120.757 0.039 1 159 15 15 ALA H H 8.594 0.004 1 160 15 15 ALA HA H 3.874 0.005 1 161 15 15 ALA HB H 1.618 0.008 1 162 15 15 ALA C C 180.839 0.012 1 163 15 15 ALA CA C 56.248 0.075 1 164 15 15 ALA CB C 19.636 0.017 1 165 15 15 ALA N N 121.483 0.058 1 166 16 16 GLN H H 8.609 0.003 1 167 16 16 GLN HA H 3.969 0.010 1 168 16 16 GLN HB2 H 2.470 0.007 2 169 16 16 GLN HB3 H 2.263 0.009 2 170 16 16 GLN HG2 H 2.374 0.007 1 171 16 16 GLN HG3 H 2.374 0.007 1 172 16 16 GLN HE21 H 7.120 0.005 1 173 16 16 GLN HE22 H 6.576 0.008 1 174 16 16 GLN C C 178.701 0.021 1 175 16 16 GLN CA C 59.153 0.131 1 176 16 16 GLN CB C 28.879 0.051 1 177 16 16 GLN CG C 33.971 0.017 1 178 16 16 GLN N N 117.131 0.054 1 179 16 16 GLN NE2 N 110.598 0.028 1 180 17 17 ALA H H 7.635 0.003 1 181 17 17 ALA HA H 4.119 0.003 1 182 17 17 ALA HB H 1.358 0.007 1 183 17 17 ALA C C 179.305 0.046 1 184 17 17 ALA CA C 54.619 0.077 1 185 17 17 ALA CB C 18.263 0.028 1 186 17 17 ALA N N 120.088 0.035 1 187 18 18 HIS H H 7.728 0.005 1 188 18 18 HIS HA H 4.812 0.012 1 189 18 18 HIS HB2 H 2.738 0.006 2 190 18 18 HIS HB3 H 3.447 0.014 2 191 18 18 HIS HD2 H 7.172 0.010 1 192 18 18 HIS HE1 H 8.055 0.004 1 193 18 18 HIS C C 175.021 0.025 1 194 18 18 HIS CA C 55.537 0.064 1 195 18 18 HIS CB C 31.211 0.038 1 196 18 18 HIS CD2 C 120.602 0.050 1 197 18 18 HIS CE1 C 138.187 0.024 1 198 18 18 HIS N N 111.636 0.046 1 199 19 19 GLY H H 7.886 0.006 1 200 19 19 GLY HA2 H 3.947 0.015 1 201 19 19 GLY HA3 H 3.947 0.015 1 202 19 19 GLY C C 175.071 0.050 1 203 19 19 GLY CA C 47.655 0.154 1 204 19 19 GLY N N 111.899 0.037 1 205 20 20 ARG H H 8.239 0.003 1 206 20 20 ARG HA H 4.611 0.005 1 207 20 20 ARG HB2 H 1.984 0.008 2 208 20 20 ARG HB3 H 1.453 0.011 2 209 20 20 ARG HG2 H 1.611 0.010 2 210 20 20 ARG HG3 H 1.542 0.008 2 211 20 20 ARG HD2 H 2.940 0.005 2 212 20 20 ARG HD3 H 2.834 0.005 2 213 20 20 ARG C C 174.586 0.020 1 214 20 20 ARG CA C 54.512 0.099 1 215 20 20 ARG CB C 34.275 0.021 1 216 20 20 ARG CG C 28.069 0.040 1 217 20 20 ARG CD C 43.557 0.019 1 218 20 20 ARG N N 118.442 0.035 1 219 21 21 MET H H 7.193 0.010 1 220 21 21 MET HA H 4.870 0.005 1 221 21 21 MET HB2 H 2.092 0.007 2 222 21 21 MET HB3 H 1.742 0.009 2 223 21 21 MET HG2 H 2.705 0.004 2 224 21 21 MET HG3 H 2.604 0.004 2 225 21 21 MET HE H 1.849 0.010 1 226 21 21 MET C C 175.707 0.050 1 227 21 21 MET CA C 56.111 0.078 1 228 21 21 MET CB C 35.717 0.051 1 229 21 21 MET CG C 33.055 0.035 1 230 21 21 MET CE C 17.454 0.010 1 231 21 21 MET N N 115.457 0.056 1 232 22 22 VAL H H 9.034 0.006 1 233 22 22 VAL HA H 5.310 0.011 1 234 22 22 VAL HB H 1.700 0.011 1 235 22 22 VAL HG1 H 0.646 0.010 2 236 22 22 VAL HG2 H 0.623 0.011 2 237 22 22 VAL C C 176.506 0.056 1 238 22 22 VAL CA C 60.429 0.066 1 239 22 22 VAL CB C 35.658 0.021 1 240 22 22 VAL CG1 C 21.732 0.051 2 241 22 22 VAL CG2 C 23.822 0.023 2 242 22 22 VAL N N 119.607 0.040 1 243 23 23 MET H H 8.704 0.009 1 244 23 23 MET HA H 4.878 0.011 1 245 23 23 MET HB2 H 2.140 0.012 2 246 23 23 MET HB3 H 1.471 0.014 2 247 23 23 MET HE H 1.954 0.007 1 248 23 23 MET C C 173.960 0.050 1 249 23 23 MET CA C 54.184 0.050 1 250 23 23 MET CB C 36.920 0.037 1 251 23 23 MET CE C 18.671 0.008 1 252 23 23 MET N N 126.309 0.043 1 253 24 24 VAL H H 9.908 0.006 1 254 24 24 VAL HA H 4.338 0.007 1 255 24 24 VAL HB H 1.908 0.010 1 256 24 24 VAL HG1 H 0.699 0.007 2 257 24 24 VAL HG2 H 0.100 0.008 2 258 24 24 VAL C C 174.245 0.000 1 259 24 24 VAL CA C 61.753 0.048 1 260 24 24 VAL CB C 31.821 0.050 1 261 24 24 VAL CG1 C 21.523 0.027 2 262 24 24 VAL CG2 C 24.115 0.027 2 263 24 24 VAL N N 128.959 0.039 1 264 25 25 TYR H H 9.031 0.007 1 265 25 25 TYR HA H 5.227 0.012 1 266 25 25 TYR HB2 H 2.698 0.014 2 267 25 25 TYR HB3 H 3.203 0.019 2 268 25 25 TYR HD1 H 6.133 0.006 3 269 25 25 TYR HD2 H 6.133 0.006 3 270 25 25 TYR HE1 H 6.467 0.003 3 271 25 25 TYR HE2 H 6.467 0.003 3 272 25 25 TYR C C 173.393 0.000 1 273 25 25 TYR CA C 53.083 0.075 1 274 25 25 TYR CB C 39.518 0.053 1 275 25 25 TYR CD1 C 131.222 0.060 3 276 25 25 TYR CD2 C 131.222 0.060 3 277 25 25 TYR CE1 C 118.608 0.046 3 278 25 25 TYR CE2 C 118.608 0.046 3 279 25 25 TYR N N 129.726 0.050 1 280 26 26 PHE H H 9.162 0.007 1 281 26 26 PHE HA H 5.095 0.015 1 282 26 26 PHE HB2 H 3.035 0.010 2 283 26 26 PHE HB3 H 2.478 0.010 2 284 26 26 PHE HD1 H 6.894 0.010 3 285 26 26 PHE HD2 H 6.894 0.010 3 286 26 26 PHE HE1 H 6.693 0.009 3 287 26 26 PHE HE2 H 6.693 0.009 3 288 26 26 PHE HZ H 6.544 0.006 1 289 26 26 PHE C C 174.151 0.050 1 290 26 26 PHE CA C 57.438 0.073 1 291 26 26 PHE CB C 39.624 0.054 1 292 26 26 PHE CD1 C 132.159 0.043 3 293 26 26 PHE CD2 C 132.159 0.043 3 294 26 26 PHE CE1 C 130.612 0.073 3 295 26 26 PHE CE2 C 130.612 0.073 3 296 26 26 PHE CZ C 129.014 0.062 1 297 26 26 PHE N N 126.719 0.054 1 298 27 27 HIS H H 8.168 0.007 1 299 27 27 HIS HA H 5.162 0.020 1 300 27 27 HIS HB2 H 2.602 0.009 2 301 27 27 HIS HB3 H 1.928 0.009 2 302 27 27 HIS HD2 H 5.834 0.014 1 303 27 27 HIS HE1 H 7.460 0.005 1 304 27 27 HIS C C 173.044 0.041 1 305 27 27 HIS CA C 53.460 0.060 1 306 27 27 HIS CB C 35.088 0.087 1 307 27 27 HIS CD2 C 119.933 0.071 1 308 27 27 HIS CE1 C 137.671 0.048 1 309 27 27 HIS N N 118.311 0.041 1 310 28 28 SER H H 7.545 0.005 1 311 28 28 SER HA H 4.790 0.014 1 312 28 28 SER HB2 H 3.728 0.004 2 313 28 28 SER HB3 H 3.365 0.003 2 314 28 28 SER C C 176.815 0.000 1 315 28 28 SER CA C 56.260 0.097 1 316 28 28 SER CB C 65.470 0.022 1 317 28 28 SER N N 112.150 0.072 1 318 29 29 GLU H H 9.681 0.004 1 319 29 29 GLU HA H 4.100 0.007 1 320 29 29 GLU HB2 H 1.761 0.012 1 321 29 29 GLU HB3 H 1.761 0.012 1 322 29 29 GLU HG2 H 2.080 0.011 2 323 29 29 GLU HG3 H 2.034 0.004 2 324 29 29 GLU C C 176.980 0.036 1 325 29 29 GLU CA C 58.670 0.041 1 326 29 29 GLU CB C 29.639 0.051 1 327 29 29 GLU CG C 36.205 0.043 1 328 29 29 GLU N N 130.603 0.054 1 329 30 30 HIS H H 8.226 0.005 1 330 30 30 HIS HA H 4.694 0.012 1 331 30 30 HIS HB2 H 2.990 0.017 2 332 30 30 HIS HB3 H 3.397 0.004 2 333 30 30 HIS HD2 H 7.136 0.009 1 334 30 30 HIS HE1 H 8.263 0.000 1 335 30 30 HIS C C 173.679 0.028 1 336 30 30 HIS CA C 54.393 0.023 1 337 30 30 HIS CB C 29.372 0.044 1 338 30 30 HIS CD2 C 120.043 0.058 1 339 30 30 HIS CE1 C 137.580 0.013 1 340 30 30 HIS N N 114.752 0.041 1 341 31 31 CYS H H 7.091 0.004 1 342 31 31 CYS HA H 4.946 0.011 1 343 31 31 CYS HB2 H 3.069 0.007 2 344 31 31 CYS HB3 H 2.862 0.003 2 345 31 31 CYS C C 175.771 0.050 1 346 31 31 CYS CA C 56.116 0.053 1 347 31 31 CYS CB C 31.415 0.035 1 348 31 31 CYS N N 124.685 0.052 1 349 32 32 PRO HA H 4.334 0.005 1 350 32 32 PRO HB2 H 2.202 0.011 2 351 32 32 PRO HB3 H 1.579 0.005 2 352 32 32 PRO HG2 H 1.937 0.007 1 353 32 32 PRO HG3 H 1.937 0.007 1 354 32 32 PRO HD2 H 4.111 0.011 2 355 32 32 PRO HD3 H 4.038 0.009 2 356 32 32 PRO C C 179.352 0.021 1 357 32 32 PRO CA C 64.193 0.096 1 358 32 32 PRO CB C 32.072 0.039 1 359 32 32 PRO CG C 26.561 0.025 1 360 32 32 PRO CD C 51.449 0.066 1 361 33 33 TYR H H 8.621 0.010 1 362 33 33 TYR HA H 4.495 0.005 1 363 33 33 TYR HB2 H 3.148 0.008 2 364 33 33 TYR HB3 H 3.236 0.015 2 365 33 33 TYR HD1 H 7.368 0.007 3 366 33 33 TYR HD2 H 7.368 0.007 3 367 33 33 TYR HE1 H 7.001 0.002 3 368 33 33 TYR HE2 H 7.001 0.002 3 369 33 33 TYR C C 179.457 0.000 1 370 33 33 TYR CA C 60.880 0.054 1 371 33 33 TYR CB C 38.345 0.067 1 372 33 33 TYR CD1 C 133.154 0.064 3 373 33 33 TYR CD2 C 133.154 0.064 3 374 33 33 TYR CE1 C 118.814 0.073 3 375 33 33 TYR CE2 C 118.814 0.073 3 376 33 33 TYR N N 125.092 0.058 1 377 34 34 CYS H H 9.440 0.004 1 378 34 34 CYS HA H 4.335 0.008 1 379 34 34 CYS HB2 H 3.568 0.007 2 380 34 34 CYS HB3 H 3.072 0.010 2 381 34 34 CYS C C 176.672 0.020 1 382 34 34 CYS CA C 64.159 0.071 1 383 34 34 CYS CB C 28.877 0.038 1 384 34 34 CYS N N 127.272 0.059 1 385 35 35 GLN H H 7.866 0.005 1 386 35 35 GLN HA H 4.059 0.003 1 387 35 35 GLN HB2 H 2.156 0.003 1 388 35 35 GLN HB3 H 2.156 0.003 1 389 35 35 GLN HG2 H 2.514 0.006 2 390 35 35 GLN HG3 H 2.467 0.007 2 391 35 35 GLN HE21 H 7.256 0.003 1 392 35 35 GLN HE22 H 6.867 0.004 1 393 35 35 GLN CA C 59.374 0.039 1 394 35 35 GLN CB C 27.576 0.015 1 395 35 35 GLN CG C 33.198 0.033 1 396 35 35 GLN N N 118.373 0.053 1 397 35 35 GLN NE2 N 111.345 0.037 1 398 36 36 GLN HA H 4.246 0.006 1 399 36 36 GLN HB2 H 2.479 0.009 2 400 36 36 GLN HB3 H 2.397 0.007 2 401 36 36 GLN HG2 H 2.646 0.005 2 402 36 36 GLN HG3 H 2.530 0.004 2 403 36 36 GLN HE21 H 7.373 0.004 1 404 36 36 GLN HE22 H 6.709 0.005 1 405 36 36 GLN C C 178.881 0.050 1 406 36 36 GLN CA C 59.626 0.083 1 407 36 36 GLN CB C 28.605 0.028 1 408 36 36 GLN CG C 33.840 0.028 1 409 36 36 GLN NE2 N 110.570 0.046 1 410 37 37 MET H H 8.125 0.004 1 411 37 37 MET HA H 4.488 0.007 1 412 37 37 MET HB2 H 2.624 0.008 2 413 37 37 MET HB3 H 1.807 0.008 2 414 37 37 MET HE H 1.375 0.005 1 415 37 37 MET C C 179.838 0.000 1 416 37 37 MET CA C 57.229 0.114 1 417 37 37 MET CB C 29.983 0.048 1 418 37 37 MET CE C 16.253 0.009 1 419 37 37 MET N N 117.759 0.058 1 420 38 38 ASN H H 9.245 0.003 1 421 38 38 ASN HA H 4.362 0.006 1 422 38 38 ASN HB2 H 2.893 0.005 2 423 38 38 ASN HB3 H 3.017 0.007 2 424 38 38 ASN HD21 H 7.379 0.006 1 425 38 38 ASN HD22 H 6.680 0.008 1 426 38 38 ASN C C 177.355 0.050 1 427 38 38 ASN CA C 56.435 0.104 1 428 38 38 ASN CB C 37.512 0.034 1 429 38 38 ASN N N 122.249 0.030 1 430 38 38 ASN ND2 N 109.142 0.025 1 431 39 39 THR H H 8.034 0.005 1 432 39 39 THR HA H 3.853 0.004 1 433 39 39 THR HB H 3.693 0.008 1 434 39 39 THR HG2 H 0.476 0.010 1 435 39 39 THR C C 176.277 0.000 1 436 39 39 THR CA C 65.843 0.150 1 437 39 39 THR CB C 69.595 0.024 1 438 39 39 THR CG2 C 20.961 0.030 1 439 39 39 THR N N 113.554 0.032 1 440 40 40 PHE H H 8.309 0.005 1 441 40 40 PHE HA H 4.820 0.006 1 442 40 40 PHE HB2 H 3.072 0.009 2 443 40 40 PHE HB3 H 3.387 0.008 2 444 40 40 PHE HD1 H 7.502 0.008 3 445 40 40 PHE HD2 H 7.502 0.008 3 446 40 40 PHE HE1 H 7.447 0.003 3 447 40 40 PHE HE2 H 7.447 0.003 3 448 40 40 PHE HZ H 7.391 0.003 1 449 40 40 PHE C C 176.255 0.050 1 450 40 40 PHE CA C 59.715 0.109 1 451 40 40 PHE CB C 40.885 0.049 1 452 40 40 PHE CD1 C 132.021 0.073 3 453 40 40 PHE CD2 C 132.021 0.073 3 454 40 40 PHE CE1 C 131.836 0.103 3 455 40 40 PHE CE2 C 131.836 0.103 3 456 40 40 PHE CZ C 130.506 0.050 1 457 40 40 PHE N N 116.394 0.036 1 458 41 41 VAL H H 7.678 0.004 1 459 41 41 VAL HA H 4.306 0.004 1 460 41 41 VAL HB H 2.243 0.007 1 461 41 41 VAL HG1 H 1.144 0.005 2 462 41 41 VAL HG2 H 0.592 0.006 2 463 41 41 VAL C C 176.704 0.071 1 464 41 41 VAL CA C 65.839 0.117 1 465 41 41 VAL CB C 33.639 0.048 1 466 41 41 VAL CG1 C 21.842 0.047 2 467 41 41 VAL CG2 C 23.379 0.028 2 468 41 41 VAL N N 117.246 0.042 1 469 42 42 LEU H H 8.882 0.005 1 470 42 42 LEU HA H 3.948 0.007 1 471 42 42 LEU HB2 H 1.948 0.006 2 472 42 42 LEU HB3 H 1.621 0.007 2 473 42 42 LEU HG H 1.319 0.011 1 474 42 42 LEU HD1 H 0.732 0.006 2 475 42 42 LEU HD2 H 0.514 0.009 2 476 42 42 LEU C C 175.837 0.000 1 477 42 42 LEU CA C 57.296 0.103 1 478 42 42 LEU CB C 41.115 0.022 1 479 42 42 LEU CG C 28.102 0.037 1 480 42 42 LEU CD1 C 26.090 0.021 2 481 42 42 LEU CD2 C 23.339 0.028 2 482 42 42 LEU N N 117.179 0.046 1 483 43 43 SER H H 6.785 0.004 1 484 43 43 SER HA H 4.408 0.002 1 485 43 43 SER HB2 H 3.993 0.004 2 486 43 43 SER HB3 H 3.849 0.006 2 487 43 43 SER C C 175.397 0.050 1 488 43 43 SER CA C 57.144 0.139 1 489 43 43 SER CB C 64.117 0.028 1 490 43 43 SER N N 105.494 0.040 1 491 44 44 ASP H H 7.443 0.003 1 492 44 44 ASP HA H 4.811 0.004 1 493 44 44 ASP HB2 H 3.021 0.009 2 494 44 44 ASP HB3 H 2.778 0.005 2 495 44 44 ASP C C 175.644 0.050 1 496 44 44 ASP CA C 52.673 0.060 1 497 44 44 ASP CB C 43.673 0.023 1 498 44 44 ASP N N 126.617 0.041 1 499 45 45 PRO HA H 4.352 0.005 1 500 45 45 PRO HB2 H 2.424 0.005 2 501 45 45 PRO HB3 H 2.016 0.009 2 502 45 45 PRO HG2 H 2.193 0.007 2 503 45 45 PRO HG3 H 2.097 0.007 2 504 45 45 PRO HD2 H 4.085 0.009 2 505 45 45 PRO HD3 H 3.893 0.005 2 506 45 45 PRO C C 178.792 0.016 1 507 45 45 PRO CA C 65.759 0.072 1 508 45 45 PRO CB C 32.339 0.051 1 509 45 45 PRO CG C 27.793 0.027 1 510 45 45 PRO CD C 51.480 0.068 1 511 46 46 GLY H H 8.161 0.003 1 512 46 46 GLY HA2 H 3.891 0.006 2 513 46 46 GLY HA3 H 3.842 0.009 2 514 46 46 GLY C C 176.799 0.037 1 515 46 46 GLY CA C 47.028 0.112 1 516 46 46 GLY N N 107.270 0.061 1 517 47 47 VAL H H 8.344 0.004 1 518 47 47 VAL HA H 3.595 0.007 1 519 47 47 VAL HB H 2.539 0.010 1 520 47 47 VAL HG1 H 1.209 0.006 2 521 47 47 VAL HG2 H 0.972 0.005 2 522 47 47 VAL C C 177.886 0.021 1 523 47 47 VAL CA C 66.500 0.069 1 524 47 47 VAL CB C 32.425 0.026 1 525 47 47 VAL CG1 C 23.104 0.020 2 526 47 47 VAL CG2 C 22.359 0.036 2 527 47 47 VAL N N 124.473 0.029 1 528 48 48 SER H H 9.023 0.004 1 529 48 48 SER HA H 4.053 0.004 1 530 48 48 SER HB2 H 3.981 0.004 1 531 48 48 SER HB3 H 3.981 0.005 1 532 48 48 SER C C 176.889 0.050 1 533 48 48 SER CA C 62.777 0.144 1 534 48 48 SER CB C 62.884 0.058 1 535 48 48 SER N N 113.807 0.046 1 536 49 49 ARG H H 8.081 0.004 1 537 49 49 ARG HA H 4.164 0.006 1 538 49 49 ARG HB2 H 1.922 0.011 2 539 49 49 ARG HB3 H 2.080 0.006 2 540 49 49 ARG HG2 H 1.868 0.009 2 541 49 49 ARG HG3 H 1.753 0.003 2 542 49 49 ARG HD2 H 3.266 0.005 1 543 49 49 ARG HD3 H 3.266 0.005 1 544 49 49 ARG C C 179.398 0.033 1 545 49 49 ARG CA C 59.558 0.104 1 546 49 49 ARG CB C 30.247 0.028 1 547 49 49 ARG CG C 27.809 0.033 1 548 49 49 ARG CD C 43.468 0.020 1 549 49 49 ARG N N 119.875 0.047 1 550 50 50 LEU H H 7.291 0.005 1 551 50 50 LEU HA H 4.379 0.002 1 552 50 50 LEU HB2 H 1.866 0.006 2 553 50 50 LEU HB3 H 1.682 0.007 2 554 50 50 LEU HG H 1.684 0.005 1 555 50 50 LEU HD1 H 0.926 0.007 2 556 50 50 LEU HD2 H 1.060 0.004 2 557 50 50 LEU C C 179.482 0.000 1 558 50 50 LEU CA C 58.206 0.096 1 559 50 50 LEU CB C 41.835 0.042 1 560 50 50 LEU CG C 28.024 0.084 1 561 50 50 LEU CD1 C 26.998 0.049 2 562 50 50 LEU CD2 C 24.225 0.022 2 563 50 50 LEU N N 121.717 0.039 1 564 51 51 LEU H H 8.358 0.009 1 565 51 51 LEU HA H 4.290 0.011 1 566 51 51 LEU HB2 H 2.146 0.006 2 567 51 51 LEU HB3 H 1.243 0.011 2 568 51 51 LEU HG H 1.802 0.010 1 569 51 51 LEU HD1 H 0.779 0.005 2 570 51 51 LEU HD2 H 0.430 0.009 2 571 51 51 LEU C C 179.233 0.050 1 572 51 51 LEU CA C 58.343 0.079 1 573 51 51 LEU CB C 42.386 0.061 1 574 51 51 LEU CG C 26.740 0.000 1 575 51 51 LEU CD1 C 27.126 0.029 2 576 51 51 LEU CD2 C 23.982 0.024 2 577 51 51 LEU N N 118.677 0.034 1 578 52 52 GLU H H 8.715 0.007 1 579 52 52 GLU HA H 4.168 0.007 1 580 52 52 GLU HB2 H 2.150 0.009 1 581 52 52 GLU HB3 H 2.152 0.005 1 582 52 52 GLU HG2 H 2.476 0.007 2 583 52 52 GLU HG3 H 2.342 0.007 2 584 52 52 GLU C C 178.898 0.019 1 585 52 52 GLU CA C 58.993 0.094 1 586 52 52 GLU CB C 30.205 0.040 1 587 52 52 GLU CG C 36.870 0.081 1 588 52 52 GLU N N 116.437 0.065 1 589 53 53 ALA H H 7.782 0.003 1 590 53 53 ALA HA H 4.427 0.004 1 591 53 53 ALA HB H 1.646 0.005 1 592 53 53 ALA C C 180.298 0.005 1 593 53 53 ALA CA C 54.563 0.114 1 594 53 53 ALA CB C 20.218 0.022 1 595 53 53 ALA N N 119.092 0.054 1 596 54 54 ARG H H 7.740 0.007 1 597 54 54 ARG HA H 4.655 0.004 1 598 54 54 ARG HB2 H 1.748 0.008 2 599 54 54 ARG HB3 H 1.595 0.010 2 600 54 54 ARG HG2 H 1.752 0.004 2 601 54 54 ARG HG3 H 1.568 0.005 2 602 54 54 ARG HD2 H 3.227 0.005 2 603 54 54 ARG HD3 H 3.121 0.003 2 604 54 54 ARG C C 175.560 0.059 1 605 54 54 ARG CA C 55.031 0.117 1 606 54 54 ARG CB C 33.337 0.019 1 607 54 54 ARG CG C 26.997 0.045 1 608 54 54 ARG CD C 42.472 0.019 1 609 54 54 ARG N N 111.562 0.050 1 610 55 55 PHE H H 8.555 0.010 1 611 55 55 PHE HA H 5.662 0.006 1 612 55 55 PHE HB2 H 2.882 0.010 2 613 55 55 PHE HB3 H 3.268 0.009 2 614 55 55 PHE HD1 H 7.313 0.010 3 615 55 55 PHE HD2 H 7.313 0.010 3 616 55 55 PHE HE1 H 7.091 0.009 3 617 55 55 PHE HE2 H 7.091 0.009 3 618 55 55 PHE CA C 56.828 0.064 1 619 55 55 PHE CB C 43.282 0.042 1 620 55 55 PHE CD1 C 132.708 0.035 3 621 55 55 PHE CD2 C 132.708 0.035 3 622 55 55 PHE CE1 C 131.044 0.077 3 623 55 55 PHE CE2 C 131.044 0.077 3 624 55 55 PHE N N 117.038 0.029 1 625 56 56 VAL H H 8.817 0.005 1 626 56 56 VAL HA H 4.325 0.006 1 627 56 56 VAL HB H 1.869 0.008 1 628 56 56 VAL HG1 H 0.880 0.007 2 629 56 56 VAL HG2 H 1.076 0.011 2 630 56 56 VAL C C 175.305 0.000 1 631 56 56 VAL CA C 62.946 0.086 1 632 56 56 VAL CB C 34.505 0.024 1 633 56 56 VAL CG1 C 21.842 0.014 2 634 56 56 VAL CG2 C 22.224 0.221 2 635 56 56 VAL N N 121.038 0.038 1 636 57 57 VAL H H 9.498 0.009 1 637 57 57 VAL HA H 4.976 0.014 1 638 57 57 VAL HB H 2.145 0.006 1 639 57 57 VAL HG1 H 0.633 0.011 2 640 57 57 VAL HG2 H 0.539 0.010 2 641 57 57 VAL C C 174.535 0.030 1 642 57 57 VAL CA C 61.390 0.117 1 643 57 57 VAL CB C 32.936 0.026 1 644 57 57 VAL CG1 C 21.392 0.025 2 645 57 57 VAL CG2 C 21.751 0.012 2 646 57 57 VAL N N 125.781 0.070 1 647 58 58 ALA H H 9.062 0.004 1 648 58 58 ALA HA H 5.621 0.010 1 649 58 58 ALA HB H 1.126 0.009 1 650 58 58 ALA C C 175.953 0.010 1 651 58 58 ALA CA C 48.764 0.065 1 652 58 58 ALA CB C 21.715 0.046 1 653 58 58 ALA N N 128.137 0.070 1 654 59 59 SER H H 8.676 0.009 1 655 59 59 SER HA H 4.693 0.011 1 656 59 59 SER HB2 H 3.591 0.007 2 657 59 59 SER HB3 H 3.717 0.004 2 658 59 59 SER C C 174.092 0.050 1 659 59 59 SER CA C 56.135 0.108 1 660 59 59 SER CB C 63.731 0.023 1 661 59 59 SER N N 117.343 0.043 1 662 60 60 VAL H H 8.716 0.008 1 663 60 60 VAL HA H 3.929 0.006 1 664 60 60 VAL HB H 1.147 0.007 1 665 60 60 VAL HG1 H 0.691 0.009 2 666 60 60 VAL HG2 H 0.317 0.008 2 667 60 60 VAL C C 172.999 0.000 1 668 60 60 VAL CA C 61.522 0.106 1 669 60 60 VAL CB C 33.335 0.026 1 670 60 60 VAL CG1 C 23.218 0.018 2 671 60 60 VAL CG2 C 20.769 0.013 2 672 60 60 VAL N N 129.829 0.055 1 673 61 61 SER H H 8.250 0.006 1 674 61 61 SER HA H 4.211 0.008 1 675 61 61 SER HB2 H 3.727 0.009 2 676 61 61 SER HB3 H 3.669 0.002 2 677 61 61 SER C C 178.511 0.050 1 678 61 61 SER CA C 55.404 0.093 1 679 61 61 SER CB C 63.080 0.027 1 680 61 61 SER N N 119.457 0.045 1 681 62 62 VAL H H 8.954 0.011 1 682 62 62 VAL HA H 4.041 0.008 1 683 62 62 VAL HB H 2.486 0.006 1 684 62 62 VAL HG1 H 0.886 0.010 2 685 62 62 VAL HG2 H 0.725 0.006 2 686 62 62 VAL C C 174.434 0.018 1 687 62 62 VAL CA C 62.777 0.117 1 688 62 62 VAL CB C 29.867 0.026 1 689 62 62 VAL CG1 C 21.853 0.048 2 690 62 62 VAL CG2 C 18.650 0.017 2 691 62 62 VAL N N 123.331 0.025 1 692 63 63 ASP H H 7.966 0.007 1 693 63 63 ASP HA H 4.719 0.005 1 694 63 63 ASP HB2 H 3.059 0.011 2 695 63 63 ASP HB3 H 2.494 0.010 2 696 63 63 ASP C C 175.930 0.050 1 697 63 63 ASP CA C 54.930 0.094 1 698 63 63 ASP CB C 41.218 0.033 1 699 63 63 ASP N N 119.953 0.056 1 700 64 64 THR H H 7.315 0.005 1 701 64 64 THR HA H 4.963 0.007 1 702 64 64 THR HB H 4.677 0.002 1 703 64 64 THR HG2 H 1.326 0.006 1 704 64 64 THR C C 173.012 0.000 1 705 64 64 THR CA C 58.176 0.079 1 706 64 64 THR CB C 70.326 0.018 1 707 64 64 THR CG2 C 21.705 0.023 1 708 64 64 THR N N 108.822 0.042 1 709 65 65 PRO HA H 4.288 0.010 1 710 65 65 PRO HB2 H 2.461 0.006 2 711 65 65 PRO HB3 H 2.032 0.005 2 712 65 65 PRO HG2 H 2.296 0.009 2 713 65 65 PRO HG3 H 2.102 0.008 2 714 65 65 PRO HD2 H 3.988 0.010 1 715 65 65 PRO HD3 H 3.988 0.011 1 716 65 65 PRO C C 180.307 0.000 1 717 65 65 PRO CA C 65.841 0.107 1 718 65 65 PRO CB C 31.961 0.053 1 719 65 65 PRO CG C 27.991 0.041 1 720 65 65 PRO CD C 50.604 0.093 1 721 66 66 GLU H H 9.304 0.005 1 722 66 66 GLU HA H 4.161 0.010 1 723 66 66 GLU HB2 H 2.138 0.001 2 724 66 66 GLU HB3 H 2.041 0.006 2 725 66 66 GLU HG2 H 2.459 0.004 2 726 66 66 GLU HG3 H 2.385 0.005 2 727 66 66 GLU C C 179.940 0.055 1 728 66 66 GLU CA C 59.939 0.069 1 729 66 66 GLU CB C 28.871 0.041 1 730 66 66 GLU CG C 36.704 0.010 1 731 66 66 GLU N N 118.398 0.031 1 732 67 67 GLY H H 8.172 0.005 1 733 67 67 GLY HA2 H 4.317 0.012 2 734 67 67 GLY HA3 H 3.631 0.008 2 735 67 67 GLY C C 176.529 0.035 1 736 67 67 GLY CA C 46.864 0.085 1 737 67 67 GLY N N 110.592 0.051 1 738 68 68 GLN H H 8.504 0.005 1 739 68 68 GLN HA H 4.013 0.005 1 740 68 68 GLN HB2 H 2.288 0.006 2 741 68 68 GLN HB3 H 2.091 0.011 2 742 68 68 GLN HG2 H 2.591 0.008 2 743 68 68 GLN HG3 H 2.491 0.010 2 744 68 68 GLN HE21 H 6.794 0.004 1 745 68 68 GLN HE22 H 7.256 0.003 1 746 68 68 GLN C C 179.366 0.019 1 747 68 68 GLN CA C 59.191 0.105 1 748 68 68 GLN CB C 27.934 0.049 1 749 68 68 GLN CG C 34.417 0.045 1 750 68 68 GLN N N 121.948 0.048 1 751 68 68 GLN NE2 N 110.284 0.053 1 752 69 69 GLU H H 7.815 0.004 1 753 69 69 GLU HA H 4.170 0.009 1 754 69 69 GLU HB2 H 2.147 0.008 1 755 69 69 GLU HB3 H 2.147 0.008 1 756 69 69 GLU HG2 H 2.365 0.010 2 757 69 69 GLU HG3 H 2.331 0.005 2 758 69 69 GLU C C 179.360 0.016 1 759 69 69 GLU CA C 59.490 0.044 1 760 69 69 GLU CB C 28.931 0.022 1 761 69 69 GLU CG C 35.760 0.027 1 762 69 69 GLU N N 120.280 0.060 1 763 70 70 LEU H H 7.758 0.003 1 764 70 70 LEU HA H 4.116 0.010 1 765 70 70 LEU HB2 H 1.930 0.008 2 766 70 70 LEU HB3 H 1.394 0.010 2 767 70 70 LEU HG H 1.663 0.007 1 768 70 70 LEU HD1 H 0.369 0.007 2 769 70 70 LEU HD2 H 0.490 0.006 2 770 70 70 LEU C C 178.961 0.000 1 771 70 70 LEU CA C 58.193 0.081 1 772 70 70 LEU CB C 42.727 0.027 1 773 70 70 LEU CG C 27.296 0.039 1 774 70 70 LEU CD1 C 23.565 0.027 2 775 70 70 LEU CD2 C 25.304 0.022 2 776 70 70 LEU N N 121.041 0.059 1 777 71 71 ALA H H 8.745 0.004 1 778 71 71 ALA HA H 3.573 0.007 1 779 71 71 ALA HB H 1.343 0.009 1 780 71 71 ALA C C 179.966 0.008 1 781 71 71 ALA CA C 55.038 0.073 1 782 71 71 ALA CB C 17.419 0.021 1 783 71 71 ALA N N 122.094 0.046 1 784 72 72 ARG H H 7.862 0.003 1 785 72 72 ARG HA H 4.121 0.006 1 786 72 72 ARG HB2 H 2.015 0.013 1 787 72 72 ARG HB3 H 2.015 0.013 1 788 72 72 ARG HG2 H 1.845 0.008 2 789 72 72 ARG HG3 H 1.564 0.007 2 790 72 72 ARG HD2 H 3.265 0.004 1 791 72 72 ARG HD3 H 3.265 0.004 1 792 72 72 ARG C C 180.905 0.018 1 793 72 72 ARG CA C 59.524 0.105 1 794 72 72 ARG CB C 30.302 0.017 1 795 72 72 ARG CG C 27.988 0.083 1 796 72 72 ARG CD C 43.453 0.040 1 797 72 72 ARG N N 118.463 0.033 1 798 73 73 ARG H H 8.189 0.003 1 799 73 73 ARG HA H 3.958 0.008 1 800 73 73 ARG HB2 H 2.047 0.007 2 801 73 73 ARG HB3 H 1.905 0.010 2 802 73 73 ARG HG2 H 1.724 0.008 2 803 73 73 ARG HG3 H 1.434 0.009 2 804 73 73 ARG HD2 H 3.085 0.009 2 805 73 73 ARG HD3 H 3.041 0.004 2 806 73 73 ARG C C 178.562 0.020 1 807 73 73 ARG CA C 59.538 0.117 1 808 73 73 ARG CB C 30.191 0.047 1 809 73 73 ARG CG C 27.010 0.078 1 810 73 73 ARG CD C 43.687 0.025 1 811 73 73 ARG N N 122.223 0.036 1 812 74 74 TYR H H 8.047 0.008 1 813 74 74 TYR HA H 4.401 0.006 1 814 74 74 TYR HB2 H 2.593 0.008 2 815 74 74 TYR HB3 H 3.071 0.012 2 816 74 74 TYR HD1 H 7.400 0.009 3 817 74 74 TYR HD2 H 7.400 0.009 3 818 74 74 TYR HE1 H 6.819 0.004 3 819 74 74 TYR HE2 H 6.819 0.004 3 820 74 74 TYR C C 174.321 0.033 1 821 74 74 TYR CA C 59.784 0.071 1 822 74 74 TYR CB C 39.264 0.073 1 823 74 74 TYR CD1 C 133.143 0.082 3 824 74 74 TYR CD2 C 133.143 0.082 3 825 74 74 TYR CE1 C 117.819 0.067 3 826 74 74 TYR CE2 C 117.819 0.067 3 827 74 74 TYR N N 114.319 0.110 1 828 75 75 ARG H H 7.865 0.005 1 829 75 75 ARG HA H 3.869 0.004 1 830 75 75 ARG HB2 H 2.071 0.013 2 831 75 75 ARG HB3 H 1.814 0.004 2 832 75 75 ARG HG2 H 1.584 0.010 1 833 75 75 ARG HG3 H 1.584 0.010 1 834 75 75 ARG HD2 H 3.247 0.008 2 835 75 75 ARG HD3 H 3.236 0.006 2 836 75 75 ARG C C 175.880 0.000 1 837 75 75 ARG CA C 56.840 0.122 1 838 75 75 ARG CB C 26.508 0.020 1 839 75 75 ARG CG C 27.194 0.090 1 840 75 75 ARG CD C 43.500 0.003 1 841 75 75 ARG N N 119.572 0.077 1 842 76 76 VAL H H 8.024 0.005 1 843 76 76 VAL HA H 3.791 0.006 1 844 76 76 VAL HB H 1.574 0.011 1 845 76 76 VAL HG1 H 0.506 0.007 2 846 76 76 VAL HG2 H -0.098 0.005 2 847 76 76 VAL C C 176.374 0.000 1 848 76 76 VAL CA C 60.756 0.086 1 849 76 76 VAL CB C 31.913 0.038 1 850 76 76 VAL CG1 C 20.619 0.025 2 851 76 76 VAL CG2 C 21.534 0.014 2 852 76 76 VAL N N 119.885 0.049 1 853 77 77 PRO HA H 4.397 0.003 1 854 77 77 PRO HB2 H 1.871 0.003 2 855 77 77 PRO HB3 H 1.368 0.003 2 856 77 77 PRO C C 175.829 0.000 1 857 77 77 PRO CA C 63.462 0.079 1 858 77 77 PRO CB C 31.757 0.035 1 859 78 78 GLY H H 6.725 0.004 1 860 78 78 GLY HA2 H 4.224 0.006 2 861 78 78 GLY HA3 H 4.011 0.014 2 862 78 78 GLY C C 171.794 0.027 1 863 78 78 GLY CA C 44.609 0.079 1 864 78 78 GLY N N 105.453 0.026 1 865 79 79 THR H H 8.771 0.004 1 866 79 79 THR HA H 4.886 0.004 1 867 79 79 THR HB H 4.103 0.007 1 868 79 79 THR HG2 H 0.882 0.007 1 869 79 79 THR CA C 57.957 0.078 1 870 79 79 THR CB C 70.685 0.032 1 871 79 79 THR CG2 C 21.839 0.044 1 872 79 79 THR N N 110.056 0.072 1 873 80 80 PRO HA H 5.079 0.010 1 874 80 80 PRO HB2 H 3.284 0.010 2 875 80 80 PRO HB3 H 1.950 0.010 2 876 80 80 PRO HG2 H 1.611 0.000 2 877 80 80 PRO HG3 H 1.037 0.010 2 878 80 80 PRO HD2 H 3.886 0.001 2 879 80 80 PRO HD3 H 3.710 0.000 2 880 80 80 PRO C C 176.536 0.000 1 881 80 80 PRO CA C 62.559 0.037 1 882 80 80 PRO CB C 35.671 0.021 1 883 80 80 PRO CG C 26.190 0.012 1 884 80 80 PRO CD C 50.800 0.004 1 885 81 81 THR H H 8.176 0.006 1 886 81 81 THR HA H 5.425 0.011 1 887 81 81 THR HB H 3.880 0.010 1 888 81 81 THR HG2 H 1.226 0.007 1 889 81 81 THR C C 171.960 0.000 1 890 81 81 THR CA C 63.540 0.049 1 891 81 81 THR CB C 71.840 0.027 1 892 81 81 THR CG2 C 22.110 0.025 1 893 81 81 THR N N 116.755 0.079 1 894 82 82 PHE H H 9.540 0.004 1 895 82 82 PHE HA H 5.636 0.015 1 896 82 82 PHE HB2 H 2.494 0.007 2 897 82 82 PHE HB3 H 2.999 0.017 2 898 82 82 PHE HD1 H 7.197 0.011 3 899 82 82 PHE HD2 H 7.197 0.011 3 900 82 82 PHE HE1 H 6.643 0.010 3 901 82 82 PHE HE2 H 6.643 0.010 3 902 82 82 PHE HZ H 6.526 0.007 1 903 82 82 PHE C C 174.738 0.000 1 904 82 82 PHE CA C 55.770 0.057 1 905 82 82 PHE CB C 41.280 0.055 1 906 82 82 PHE CD1 C 132.449 0.033 3 907 82 82 PHE CD2 C 132.449 0.033 3 908 82 82 PHE CE1 C 130.813 0.046 3 909 82 82 PHE CE2 C 130.813 0.046 3 910 82 82 PHE CZ C 129.147 0.077 1 911 82 82 PHE N N 126.263 0.048 1 912 83 83 VAL H H 9.208 0.004 1 913 83 83 VAL HA H 4.541 0.009 1 914 83 83 VAL HB H 1.803 0.005 1 915 83 83 VAL HG1 H 0.957 0.008 2 916 83 83 VAL HG2 H 1.096 0.012 2 917 83 83 VAL C C 174.159 0.009 1 918 83 83 VAL CA C 62.029 0.073 1 919 83 83 VAL CB C 35.107 0.043 1 920 83 83 VAL CG1 C 21.809 0.026 2 921 83 83 VAL CG2 C 21.733 0.039 2 922 83 83 VAL N N 123.703 0.088 1 923 84 84 PHE H H 8.878 0.006 1 924 84 84 PHE HA H 5.810 0.011 1 925 84 84 PHE HB2 H 2.898 0.015 2 926 84 84 PHE HB3 H 2.969 0.007 2 927 84 84 PHE HD1 H 7.088 0.010 3 928 84 84 PHE HD2 H 7.088 0.010 3 929 84 84 PHE HE1 H 6.820 0.007 3 930 84 84 PHE HE2 H 6.820 0.007 3 931 84 84 PHE HZ H 6.659 0.009 1 932 84 84 PHE C C 175.481 0.000 1 933 84 84 PHE CA C 57.253 0.063 1 934 84 84 PHE CB C 41.812 0.057 1 935 84 84 PHE CD1 C 132.121 0.035 3 936 84 84 PHE CD2 C 132.121 0.035 3 937 84 84 PHE CE1 C 131.262 0.039 3 938 84 84 PHE CE2 C 131.262 0.039 3 939 84 84 PHE CZ C 128.699 0.029 1 940 84 84 PHE N N 126.003 0.038 1 941 85 85 LEU H H 9.604 0.005 1 942 85 85 LEU HA H 5.894 0.010 1 943 85 85 LEU HB2 H 1.862 0.009 1 944 85 85 LEU HB3 H 1.862 0.007 1 945 85 85 LEU HG H 1.629 0.011 1 946 85 85 LEU HD1 H 0.660 0.006 2 947 85 85 LEU HD2 H 1.077 0.009 2 948 85 85 LEU C C 176.528 0.000 1 949 85 85 LEU CA C 53.370 0.059 1 950 85 85 LEU CB C 48.199 0.023 1 951 85 85 LEU CG C 27.203 0.029 1 952 85 85 LEU CD1 C 25.471 0.023 2 953 85 85 LEU CD2 C 23.493 0.018 2 954 85 85 LEU N N 123.597 0.051 1 955 86 86 VAL H H 9.457 0.004 1 956 86 86 VAL HA H 5.218 0.006 1 957 86 86 VAL HB H 2.160 0.008 1 958 86 86 VAL HG1 H 1.110 0.004 2 959 86 86 VAL HG2 H 1.106 0.006 2 960 86 86 VAL CA C 57.561 0.042 1 961 86 86 VAL CB C 35.493 0.025 1 962 86 86 VAL CG1 C 21.761 0.038 2 963 86 86 VAL CG2 C 21.830 0.112 2 964 86 86 VAL N N 118.274 0.052 1 965 87 87 PRO HA H 3.948 0.007 1 966 87 87 PRO HB2 H 1.490 0.008 2 967 87 87 PRO HB3 H 1.002 0.008 2 968 87 87 PRO HG2 H 2.019 0.006 2 969 87 87 PRO HG3 H 1.786 0.008 2 970 87 87 PRO HD2 H 3.946 0.008 2 971 87 87 PRO HD3 H 3.749 0.003 2 972 87 87 PRO C C 177.132 0.000 1 973 87 87 PRO CA C 62.363 0.080 1 974 87 87 PRO CB C 30.658 0.036 1 975 87 87 PRO CG C 26.776 0.041 1 976 87 87 PRO CD C 51.341 0.069 1 977 88 88 LYS H H 8.119 0.007 1 978 88 88 LYS HA H 4.279 0.005 1 979 88 88 LYS HB2 H 1.575 0.008 2 980 88 88 LYS HB3 H 1.498 0.009 2 981 88 88 LYS HG2 H 1.325 0.007 2 982 88 88 LYS HG3 H 1.226 0.008 2 983 88 88 LYS HD2 H 1.633 0.002 1 984 88 88 LYS HD3 H 1.630 0.007 1 985 88 88 LYS HE2 H 2.904 0.008 1 986 88 88 LYS HE3 H 2.904 0.008 1 987 88 88 LYS C C 175.739 0.051 1 988 88 88 LYS CA C 55.650 0.156 1 989 88 88 LYS CB C 34.698 0.030 1 990 88 88 LYS CG C 24.600 0.035 1 991 88 88 LYS CD C 29.085 0.033 1 992 88 88 LYS CE C 41.880 0.026 1 993 88 88 LYS N N 124.554 0.040 1 994 89 89 ALA H H 9.128 0.005 1 995 89 89 ALA HA H 3.970 0.005 1 996 89 89 ALA HB H 1.347 0.004 1 997 89 89 ALA C C 176.947 0.012 1 998 89 89 ALA CA C 53.190 0.107 1 999 89 89 ALA CB C 17.379 0.039 1 1000 89 89 ALA N N 130.786 0.070 1 1001 90 90 GLY H H 8.393 0.004 1 1002 90 90 GLY HA2 H 4.096 0.009 2 1003 90 90 GLY HA3 H 3.503 0.006 2 1004 90 90 GLY C C 173.352 0.005 1 1005 90 90 GLY CA C 45.586 0.107 1 1006 90 90 GLY N N 106.698 0.075 1 1007 91 91 ALA H H 7.788 0.004 1 1008 91 91 ALA HA H 4.577 0.004 1 1009 91 91 ALA HB H 1.499 0.006 1 1010 91 91 ALA C C 175.940 0.010 1 1011 91 91 ALA CA C 50.462 0.117 1 1012 91 91 ALA CB C 20.652 0.029 1 1013 91 91 ALA N N 125.038 0.037 1 1014 92 92 TRP H H 8.235 0.004 1 1015 92 92 TRP HA H 5.140 0.009 1 1016 92 92 TRP HB2 H 3.148 0.007 2 1017 92 92 TRP HB3 H 3.057 0.011 2 1018 92 92 TRP HD1 H 7.197 0.008 1 1019 92 92 TRP HE1 H 10.076 0.002 1 1020 92 92 TRP HE3 H 7.239 0.009 1 1021 92 92 TRP HZ2 H 7.488 0.006 1 1022 92 92 TRP HZ3 H 6.868 0.007 1 1023 92 92 TRP HH2 H 7.259 0.007 1 1024 92 92 TRP C C 175.960 0.000 1 1025 92 92 TRP CA C 56.851 0.105 1 1026 92 92 TRP CB C 32.673 0.038 1 1027 92 92 TRP CD1 C 126.593 0.048 1 1028 92 92 TRP CE3 C 120.234 0.088 1 1029 92 92 TRP CZ2 C 115.283 0.041 1 1030 92 92 TRP CZ3 C 121.432 0.054 1 1031 92 92 TRP CH2 C 124.566 0.039 1 1032 92 92 TRP N N 120.760 0.034 1 1033 92 92 TRP NE1 N 128.691 0.060 1 1034 93 93 GLU H H 9.264 0.010 1 1035 93 93 GLU HA H 4.861 0.005 1 1036 93 93 GLU HB2 H 2.056 0.006 2 1037 93 93 GLU HB3 H 1.934 0.008 2 1038 93 93 GLU HG2 H 2.262 0.005 2 1039 93 93 GLU HG3 H 2.161 0.009 2 1040 93 93 GLU C C 175.515 0.006 1 1041 93 93 GLU CA C 54.779 0.105 1 1042 93 93 GLU CB C 33.192 0.036 1 1043 93 93 GLU CG C 36.376 0.030 1 1044 93 93 GLU N N 124.341 0.038 1 1045 94 94 GLU H H 9.123 0.003 1 1046 94 94 GLU HA H 5.197 0.007 1 1047 94 94 GLU HB2 H 2.169 0.008 1 1048 94 94 GLU HB3 H 2.168 0.009 1 1049 94 94 GLU HG2 H 2.670 0.005 2 1050 94 94 GLU HG3 H 2.178 0.008 2 1051 94 94 GLU C C 177.604 0.019 1 1052 94 94 GLU CA C 56.604 0.090 1 1053 94 94 GLU CB C 30.078 0.011 1 1054 94 94 GLU CG C 37.412 0.030 1 1055 94 94 GLU N N 126.987 0.045 1 1056 95 95 VAL H H 9.099 0.006 1 1057 95 95 VAL HA H 4.692 0.003 1 1058 95 95 VAL HB H 2.336 0.002 1 1059 95 95 VAL HG1 H 1.058 0.010 2 1060 95 95 VAL HG2 H 0.941 0.008 2 1061 95 95 VAL C C 175.719 0.000 1 1062 95 95 VAL CA C 61.335 0.080 1 1063 95 95 VAL CB C 33.265 0.025 1 1064 95 95 VAL CG1 C 22.363 0.007 2 1065 95 95 VAL CG2 C 20.448 0.013 2 1066 95 95 VAL N N 122.004 0.076 1 1067 96 96 GLY H H 7.754 0.004 1 1068 96 96 GLY HA2 H 4.472 0.007 2 1069 96 96 GLY HA3 H 4.196 0.006 2 1070 96 96 GLY C C 171.052 0.010 1 1071 96 96 GLY CA C 46.112 0.095 1 1072 96 96 GLY N N 107.961 0.042 1 1073 97 97 ARG H H 8.489 0.004 1 1074 97 97 ARG HA H 5.677 0.005 1 1075 97 97 ARG HB2 H 2.242 0.011 2 1076 97 97 ARG HB3 H 1.996 0.011 2 1077 97 97 ARG HG2 H 1.731 0.014 2 1078 97 97 ARG HG3 H 1.554 0.006 2 1079 97 97 ARG HD2 H 3.381 0.005 2 1080 97 97 ARG HD3 H 3.093 0.008 2 1081 97 97 ARG HE H 9.138 0.005 1 1082 97 97 ARG C C 174.403 0.068 1 1083 97 97 ARG CA C 55.626 0.074 1 1084 97 97 ARG CB C 34.313 0.030 1 1085 97 97 ARG CG C 25.571 0.004 1 1086 97 97 ARG CD C 44.250 0.098 1 1087 97 97 ARG N N 117.467 0.040 1 1088 97 97 ARG NE N 86.849 0.037 1 1089 98 98 LEU H H 9.504 0.006 1 1090 98 98 LEU HA H 4.925 0.011 1 1091 98 98 LEU HB2 H 2.029 0.007 2 1092 98 98 LEU HB3 H 1.726 0.013 2 1093 98 98 LEU HG H 1.843 0.018 1 1094 98 98 LEU HD1 H 0.894 0.009 2 1095 98 98 LEU HD2 H 1.003 0.007 2 1096 98 98 LEU C C 174.871 0.000 1 1097 98 98 LEU CA C 53.971 0.076 1 1098 98 98 LEU CB C 46.542 0.038 1 1099 98 98 LEU CG C 27.194 0.050 1 1100 98 98 LEU CD1 C 26.071 0.053 2 1101 98 98 LEU CD2 C 23.634 0.026 2 1102 98 98 LEU N N 122.922 0.061 1 1103 99 99 PHE H H 9.146 0.004 1 1104 99 99 PHE HA H 5.648 0.010 1 1105 99 99 PHE HB2 H 3.016 0.005 2 1106 99 99 PHE HB3 H 3.172 0.009 2 1107 99 99 PHE HD1 H 7.345 0.007 3 1108 99 99 PHE HD2 H 7.345 0.007 3 1109 99 99 PHE HE1 H 7.062 0.006 3 1110 99 99 PHE HE2 H 7.062 0.006 3 1111 99 99 PHE CA C 55.751 0.036 1 1112 99 99 PHE CB C 41.232 0.030 1 1113 99 99 PHE CD1 C 132.591 0.040 3 1114 99 99 PHE CD2 C 132.591 0.040 3 1115 99 99 PHE CE1 C 130.647 0.029 3 1116 99 99 PHE CE2 C 130.647 0.029 3 1117 99 99 PHE N N 124.212 0.038 1 1118 100 100 GLY H H 8.464 0.008 1 1119 100 100 GLY HA2 H 3.275 0.005 2 1120 100 100 GLY HA3 H 4.177 0.006 2 1121 100 100 GLY C C 173.343 0.009 1 1122 100 100 GLY CA C 43.436 0.107 1 1123 100 100 GLY N N 116.438 0.030 1 1124 101 101 SER H H 8.366 0.010 1 1125 101 101 SER HA H 4.616 0.006 1 1126 101 101 SER HB2 H 3.947 0.006 2 1127 101 101 SER HB3 H 3.866 0.009 2 1128 101 101 SER C C 175.075 0.050 1 1129 101 101 SER CA C 58.288 0.109 1 1130 101 101 SER CB C 64.305 0.044 1 1131 101 101 SER N N 112.597 0.050 1 1132 102 102 ARG H H 7.767 0.004 1 1133 102 102 ARG HA H 4.931 0.008 1 1134 102 102 ARG HB2 H 1.988 0.013 2 1135 102 102 ARG HB3 H 1.711 0.005 2 1136 102 102 ARG CA C 52.820 0.084 1 1137 102 102 ARG CB C 31.442 0.003 1 1138 102 102 ARG N N 119.662 0.049 1 1139 103 103 PRO HA H 4.551 0.005 1 1140 103 103 PRO HB2 H 2.529 0.003 2 1141 103 103 PRO HB3 H 2.124 0.006 2 1142 103 103 PRO HG2 H 2.083 0.003 1 1143 103 103 PRO HG3 H 2.083 0.003 1 1144 103 103 PRO HD2 H 3.867 0.010 2 1145 103 103 PRO HD3 H 3.593 0.006 2 1146 103 103 PRO C C 177.345 0.013 1 1147 103 103 PRO CA C 62.076 0.076 1 1148 103 103 PRO CB C 32.868 0.093 1 1149 103 103 PRO CG C 27.856 0.037 1 1150 103 103 PRO CD C 50.704 0.036 1 1151 104 104 ARG H H 8.986 0.005 1 1152 104 104 ARG HA H 3.932 0.007 1 1153 104 104 ARG HB2 H 2.056 0.003 2 1154 104 104 ARG HB3 H 2.000 0.005 2 1155 104 104 ARG HG2 H 1.756 0.008 1 1156 104 104 ARG HG3 H 1.756 0.008 1 1157 104 104 ARG HD2 H 3.400 0.002 2 1158 104 104 ARG HD3 H 3.350 0.001 2 1159 104 104 ARG C C 177.368 0.008 1 1160 104 104 ARG CA C 60.911 0.080 1 1161 104 104 ARG CB C 30.164 0.032 1 1162 104 104 ARG CG C 26.595 0.050 1 1163 104 104 ARG CD C 43.374 0.034 1 1164 104 104 ARG N N 121.205 0.042 1 1165 105 105 ALA H H 9.033 0.006 1 1166 105 105 ALA HA H 4.109 0.007 1 1167 105 105 ALA HB H 1.508 0.006 1 1168 105 105 ALA C C 181.065 0.012 1 1169 105 105 ALA CA C 55.745 0.099 1 1170 105 105 ALA CB C 18.296 0.032 1 1171 105 105 ALA N N 119.508 0.064 1 1172 106 106 GLU H H 7.201 0.003 1 1173 106 106 GLU HA H 4.129 0.009 1 1174 106 106 GLU HB2 H 2.066 0.012 1 1175 106 106 GLU HB3 H 2.066 0.012 1 1176 106 106 GLU HG2 H 2.406 0.006 1 1177 106 106 GLU HG3 H 2.406 0.006 1 1178 106 106 GLU C C 178.041 0.042 1 1179 106 106 GLU CA C 58.793 0.073 1 1180 106 106 GLU CB C 30.234 0.016 1 1181 106 106 GLU CG C 36.313 0.018 1 1182 106 106 GLU N N 117.537 0.046 1 1183 107 107 PHE H H 8.555 0.005 1 1184 107 107 PHE HA H 4.184 0.010 1 1185 107 107 PHE HB2 H 2.806 0.014 1 1186 107 107 PHE HB3 H 2.806 0.014 1 1187 107 107 PHE HD1 H 6.712 0.011 3 1188 107 107 PHE HD2 H 6.712 0.011 3 1189 107 107 PHE HE1 H 6.302 0.004 3 1190 107 107 PHE HE2 H 6.302 0.004 3 1191 107 107 PHE C C 177.235 0.070 1 1192 107 107 PHE CA C 61.743 0.118 1 1193 107 107 PHE CB C 40.083 0.065 1 1194 107 107 PHE CD1 C 130.818 0.064 3 1195 107 107 PHE CD2 C 130.818 0.064 3 1196 107 107 PHE CE1 C 130.555 0.066 3 1197 107 107 PHE CE2 C 130.555 0.066 3 1198 107 107 PHE N N 120.721 0.050 1 1199 108 108 LEU H H 8.364 0.005 1 1200 108 108 LEU HA H 3.831 0.007 1 1201 108 108 LEU HB2 H 1.686 0.006 1 1202 108 108 LEU HB3 H 1.686 0.006 1 1203 108 108 LEU HG H 1.606 0.005 1 1204 108 108 LEU HD1 H 0.905 0.007 2 1205 108 108 LEU HD2 H 0.901 0.009 2 1206 108 108 LEU C C 178.406 0.000 1 1207 108 108 LEU CA C 58.484 0.082 1 1208 108 108 LEU CB C 42.152 0.050 1 1209 108 108 LEU CG C 27.296 0.001 1 1210 108 108 LEU CD1 C 25.198 0.050 2 1211 108 108 LEU CD2 C 24.661 0.026 2 1212 108 108 LEU N N 117.219 0.064 1 1213 109 109 LYS H H 7.330 0.006 1 1214 109 109 LYS HA H 3.901 0.011 1 1215 109 109 LYS HB2 H 2.001 0.010 1 1216 109 109 LYS HB3 H 1.999 0.010 1 1217 109 109 LYS HG2 H 1.609 0.003 2 1218 109 109 LYS HG3 H 1.336 0.004 2 1219 109 109 LYS HD2 H 1.711 0.003 1 1220 109 109 LYS HD3 H 1.711 0.003 1 1221 109 109 LYS HE2 H 2.955 0.011 1 1222 109 109 LYS HE3 H 2.955 0.011 1 1223 109 109 LYS C C 179.696 0.020 1 1224 109 109 LYS CA C 60.182 0.084 1 1225 109 109 LYS CB C 32.266 0.022 1 1226 109 109 LYS CG C 24.861 0.060 1 1227 109 109 LYS CD C 29.573 0.050 1 1228 109 109 LYS CE C 41.858 0.028 1 1229 109 109 LYS N N 118.680 0.073 1 1230 110 110 GLU H H 8.077 0.004 1 1231 110 110 GLU HA H 3.961 0.007 1 1232 110 110 GLU HB2 H 1.765 0.008 1 1233 110 110 GLU HB3 H 1.765 0.008 1 1234 110 110 GLU C C 179.903 0.050 1 1235 110 110 GLU CA C 59.124 0.028 1 1236 110 110 GLU CB C 28.772 0.015 1 1237 110 110 GLU N N 119.802 0.037 1 1238 111 111 LEU H H 8.341 0.004 1 1239 111 111 LEU HA H 3.532 0.008 1 1240 111 111 LEU HB2 H 1.111 0.008 2 1241 111 111 LEU HB3 H 1.744 0.008 2 1242 111 111 LEU HG H 1.060 0.007 1 1243 111 111 LEU HD1 H 0.431 0.008 2 1244 111 111 LEU HD2 H 0.214 0.007 2 1245 111 111 LEU C C 179.792 0.050 1 1246 111 111 LEU CA C 57.434 0.073 1 1247 111 111 LEU CB C 42.728 0.035 1 1248 111 111 LEU CG C 26.067 0.074 1 1249 111 111 LEU CD1 C 26.458 0.030 2 1250 111 111 LEU CD2 C 23.405 0.022 2 1251 111 111 LEU N N 120.129 0.053 1 1252 112 112 ARG H H 8.166 0.006 1 1253 112 112 ARG HA H 3.896 0.005 1 1254 112 112 ARG HB2 H 1.943 0.050 2 1255 112 112 ARG HB3 H 1.869 0.008 2 1256 112 112 ARG HG2 H 1.866 0.007 2 1257 112 112 ARG HG3 H 1.592 0.005 2 1258 112 112 ARG HD2 H 3.147 0.006 1 1259 112 112 ARG HD3 H 3.148 0.005 1 1260 112 112 ARG C C 179.446 0.008 1 1261 112 112 ARG CA C 60.323 0.141 1 1262 112 112 ARG CB C 29.878 0.055 1 1263 112 112 ARG CG C 28.755 0.026 1 1264 112 112 ARG CD C 43.545 0.019 1 1265 112 112 ARG N N 118.350 0.057 1 1266 113 113 GLN H H 7.842 0.005 1 1267 113 113 GLN HA H 4.093 0.008 1 1268 113 113 GLN HB2 H 2.218 0.008 2 1269 113 113 GLN HB3 H 2.134 0.009 2 1270 113 113 GLN HG2 H 2.524 0.002 2 1271 113 113 GLN HG3 H 2.422 0.006 2 1272 113 113 GLN HE21 H 6.931 0.004 1 1273 113 113 GLN HE22 H 7.341 0.005 1 1274 113 113 GLN C C 179.137 0.002 1 1275 113 113 GLN CA C 58.831 0.117 1 1276 113 113 GLN CB C 28.470 0.022 1 1277 113 113 GLN CG C 34.298 0.035 1 1278 113 113 GLN N N 118.358 0.056 1 1279 113 113 GLN NE2 N 111.195 0.041 1 1280 114 114 VAL H H 7.947 0.006 1 1281 114 114 VAL HA H 3.651 0.006 1 1282 114 114 VAL HB H 1.873 0.008 1 1283 114 114 VAL HG1 H 0.606 0.008 2 1284 114 114 VAL HG2 H 0.410 0.011 2 1285 114 114 VAL C C 177.853 0.034 1 1286 114 114 VAL CA C 66.063 0.083 1 1287 114 114 VAL CB C 31.239 0.038 1 1288 114 114 VAL CG1 C 21.196 0.024 2 1289 114 114 VAL CG2 C 22.185 0.024 2 1290 114 114 VAL N N 120.174 0.045 1 1291 115 115 CYS H H 7.801 0.003 1 1292 115 115 CYS HA H 4.080 0.005 1 1293 115 115 CYS HB2 H 3.204 0.004 2 1294 115 115 CYS HB3 H 2.844 0.004 2 1295 115 115 CYS C C 177.204 0.022 1 1296 115 115 CYS CA C 63.574 0.099 1 1297 115 115 CYS CB C 26.757 0.036 1 1298 115 115 CYS N N 117.549 0.045 1 1299 116 116 VAL H H 7.465 0.004 1 1300 116 116 VAL HA H 3.853 0.005 1 1301 116 116 VAL HB H 2.246 0.005 1 1302 116 116 VAL HG1 H 1.062 0.005 2 1303 116 116 VAL HG2 H 0.976 0.006 2 1304 116 116 VAL C C 178.840 0.007 1 1305 116 116 VAL CA C 65.442 0.067 1 1306 116 116 VAL CB C 31.908 0.020 1 1307 116 116 VAL CG1 C 21.965 0.017 2 1308 116 116 VAL CG2 C 21.197 0.023 2 1309 116 116 VAL N N 119.053 0.047 1 1310 117 117 LYS H H 7.915 0.002 1 1311 117 117 LYS HA H 4.176 0.005 1 1312 117 117 LYS HB2 H 1.923 0.010 1 1313 117 117 LYS HB3 H 1.923 0.010 1 1314 117 117 LYS HG2 H 1.632 0.004 2 1315 117 117 LYS HG3 H 1.530 0.009 2 1316 117 117 LYS HD2 H 1.766 0.007 1 1317 117 117 LYS HD3 H 1.766 0.007 1 1318 117 117 LYS HE2 H 3.047 0.008 1 1319 117 117 LYS HE3 H 3.047 0.008 1 1320 117 117 LYS C C 178.689 0.018 1 1321 117 117 LYS CA C 58.555 0.097 1 1322 117 117 LYS CB C 32.718 0.028 1 1323 117 117 LYS CG C 25.534 0.030 1 1324 117 117 LYS CD C 29.225 0.051 1 1325 117 117 LYS CE C 42.097 0.021 1 1326 117 117 LYS N N 121.003 0.037 1 1327 118 118 GLY H H 8.472 0.004 1 1328 118 118 GLY HA2 H 4.084 0.010 2 1329 118 118 GLY HA3 H 3.962 0.007 2 1330 118 118 GLY C C 174.909 0.050 1 1331 118 118 GLY CA C 45.964 0.113 1 1332 118 118 GLY N N 106.132 0.041 1 1333 119 119 GLY H H 7.791 0.006 1 1334 119 119 GLY HA2 H 3.993 0.003 1 1335 119 119 GLY HA3 H 3.993 0.003 1 1336 119 119 GLY C C 174.631 0.030 1 1337 119 119 GLY CA C 45.966 0.095 1 1338 119 119 GLY N N 107.977 0.030 1 1339 120 120 ALA H H 8.171 0.004 1 1340 120 120 ALA HA H 4.413 0.002 1 1341 120 120 ALA HB H 1.424 0.002 1 1342 120 120 ALA C C 178.143 0.036 1 1343 120 120 ALA CA C 52.816 0.119 1 1344 120 120 ALA CB C 19.102 0.025 1 1345 120 120 ALA N N 123.981 0.031 1 1346 121 121 CYS H H 8.200 0.005 1 1347 121 121 CYS HA H 4.510 0.004 1 1348 121 121 CYS HB2 H 2.953 0.006 1 1349 121 121 CYS HB3 H 2.953 0.006 1 1350 121 121 CYS C C 175.318 0.019 1 1351 121 121 CYS CA C 58.974 0.126 1 1352 121 121 CYS CB C 28.109 0.034 1 1353 121 121 CYS N N 117.342 0.037 1 1354 122 122 GLY H H 8.367 0.003 1 1355 122 122 GLY HA2 H 4.020 0.004 1 1356 122 122 GLY HA3 H 4.020 0.004 1 1357 122 122 GLY C C 174.299 0.004 1 1358 122 122 GLY CA C 45.525 0.087 1 1359 122 122 GLY N N 110.351 0.047 1 1360 123 123 GLU H H 8.280 0.005 1 1361 123 123 GLU HA H 4.307 0.003 1 1362 123 123 GLU HB2 H 2.081 0.005 2 1363 123 123 GLU HB3 H 1.969 0.005 2 1364 123 123 GLU HG2 H 2.293 0.002 1 1365 123 123 GLU HG3 H 2.293 0.002 1 1366 123 123 GLU C C 177.296 0.007 1 1367 123 123 GLU CA C 56.830 0.101 1 1368 123 123 GLU CB C 30.461 0.027 1 1369 123 123 GLU CG C 36.349 0.039 1 1370 123 123 GLU N N 120.589 0.052 1 1371 124 124 GLY H H 8.465 0.004 1 1372 124 124 GLY HA2 H 3.907 0.005 1 1373 124 124 GLY HA3 H 3.907 0.005 1 1374 124 124 GLY C C 174.189 0.003 1 1375 124 124 GLY CA C 45.540 0.083 1 1376 124 124 GLY N N 109.521 0.031 1 1377 125 125 HIS H H 8.244 0.004 1 1378 125 125 HIS CA C 55.971 0.050 1 1379 125 125 HIS CB C 30.073 0.050 1 1380 125 125 HIS N N 118.418 0.025 1 stop_ save_