data_17267 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of an Uncharacterized Thioredoin-like Protein from Clostridium perfringens ; _BMRB_accession_number 17267 _BMRB_flat_file_name bmr17267.str _Entry_type original _Submission_date 2010-10-26 _Accession_date 2010-10-26 _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 Foti R. . . 3 Seidel R. D. . 4 Bonanno J. B. . 5 Freeman J. . . 6 Bain K. T. . 7 Sauder J. M. . 8 Burley S. K. . 9 Girvin M. E. . 10 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" 753 "13C chemical shifts" 552 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-08 original author . stop_ _Original_release_date 2010-11-08 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of an Uncharacterized Thioredoin-like Protein from Clostridium perfringens' _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 Foti R. . . 3 Seidel R. D. . 4 Bonanno J. B. . 5 Freeman J. . . 6 Bain K. T. . 7 Sauder J. M. . 8 Burley S. K. . 9 Girvin M. E. . 10 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 'uncharacterized thiredoxin-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'uncharacterized thiredoxin-like protein' $uncharacterized_thiredoxin-like_protein 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_uncharacterized_thiredoxin-like_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common uncharacterized_thiredoxin-like_protein _Molecular_mass 14739.896 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; MSLEGIKQINFQSINVVENL EEAKEGIPTIIMFKTDTCPY CVEMQKELSYVSKEREGKFN IYYARLEEEKNIDLAYKYDA NIVPTTVFLDKEGNKFYVHQ GLMRKNNIETILNSLGVKEG HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 GLU 5 GLY 6 ILE 7 LYS 8 GLN 9 ILE 10 ASN 11 PHE 12 GLN 13 SER 14 ILE 15 ASN 16 VAL 17 VAL 18 GLU 19 ASN 20 LEU 21 GLU 22 GLU 23 ALA 24 LYS 25 GLU 26 GLY 27 ILE 28 PRO 29 THR 30 ILE 31 ILE 32 MET 33 PHE 34 LYS 35 THR 36 ASP 37 THR 38 CYS 39 PRO 40 TYR 41 CYS 42 VAL 43 GLU 44 MET 45 GLN 46 LYS 47 GLU 48 LEU 49 SER 50 TYR 51 VAL 52 SER 53 LYS 54 GLU 55 ARG 56 GLU 57 GLY 58 LYS 59 PHE 60 ASN 61 ILE 62 TYR 63 TYR 64 ALA 65 ARG 66 LEU 67 GLU 68 GLU 69 GLU 70 LYS 71 ASN 72 ILE 73 ASP 74 LEU 75 ALA 76 TYR 77 LYS 78 TYR 79 ASP 80 ALA 81 ASN 82 ILE 83 VAL 84 PRO 85 THR 86 THR 87 VAL 88 PHE 89 LEU 90 ASP 91 LYS 92 GLU 93 GLY 94 ASN 95 LYS 96 PHE 97 TYR 98 VAL 99 HIS 100 GLN 101 GLY 102 LEU 103 MET 104 ARG 105 LYS 106 ASN 107 ASN 108 ILE 109 GLU 110 THR 111 ILE 112 LEU 113 ASN 114 SER 115 LEU 116 GLY 117 VAL 118 LYS 119 GLU 120 GLY 121 HIS 122 HIS 123 HIS 124 HIS 125 HIS 126 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2L57 "Solution Structure Of An Uncharacterized Thioredoin-like Protein From Clostridium Perfringens" 100.00 126 100.00 100.00 2.48e-86 DBJ BAB82244 "hypothetical protein [Clostridium perfringens str. 13]" 92.06 144 98.28 100.00 1.17e-76 EMBL CUO58703 "thioredoxin family protein [Clostridium perfringens]" 92.06 142 97.41 99.14 1.97e-75 GB ABG83276 "hypothetical protein CPF_2862 [Clostridium perfringens ATCC 13124]" 92.06 142 99.14 100.00 8.98e-77 GB ABG85509 "hypothetical protein CPR_2547 [Clostridium perfringens SM101]" 92.06 142 99.14 100.00 1.11e-76 GB ALG50133 "hypothetical protein FORC3_2756 [Clostridium perfringens]" 92.06 142 98.28 100.00 1.35e-76 GB EDS80627 "hypothetical protein CPC_2928 [Clostridium perfringens C str. JGS1495]" 92.06 142 97.41 99.14 1.97e-75 GB EDT15421 "hypothetical protein AC3_3171 [Clostridium perfringens E str. JGS1987]" 92.06 142 99.14 100.00 8.98e-77 REF WP_003450575 "hypothetical protein [Clostridium perfringens]" 92.06 142 97.41 99.14 1.97e-75 REF WP_003456683 "hypothetical protein [Clostridium perfringens]" 92.06 142 99.14 100.00 8.98e-77 REF WP_003473610 "hypothetical protein [Clostridium perfringens]" 92.06 142 98.28 100.00 1.35e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $uncharacterized_thiredoxin-like_protein 'Clostridium perfringens' 1502 Bacteria . Clostridium perfringens CPF_2862 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 $uncharacterized_thiredoxin-like_protein '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 6.8, 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $uncharacterized_thiredoxin-like_protein 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 50mM NaCl, pD6.4, 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $uncharacterized_thiredoxin-like_protein 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . 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_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C HSQC' 'aromatic 13C HSQC' 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 'uncharacterized thiredoxin-like protein' _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 4.121 0.000 1 2 2 2 SER HB2 H 4.002 0.000 1 3 2 2 SER HB3 H 4.002 0.000 1 4 2 2 SER CA C 57.409 0.000 1 5 2 2 SER CB C 63.634 0.000 1 6 3 3 LEU HA H 4.421 0.005 1 7 3 3 LEU HB2 H 1.676 0.020 1 8 3 3 LEU HB3 H 1.676 0.020 1 9 3 3 LEU HD1 H 0.964 0.002 2 10 3 3 LEU HD2 H 0.924 0.004 2 11 3 3 LEU HG H 1.673 0.002 1 12 3 3 LEU C C 177.431 0.000 1 13 3 3 LEU CA C 55.600 0.057 1 14 3 3 LEU CB C 42.202 0.105 1 15 3 3 LEU CD1 C 24.958 0.000 2 16 3 3 LEU CD2 C 23.618 0.019 2 17 3 3 LEU CG C 27.091 0.011 1 18 4 4 GLU H H 8.561 0.006 1 19 4 4 GLU HA H 4.277 0.004 1 20 4 4 GLU HB2 H 2.065 0.000 2 21 4 4 GLU HB3 H 1.983 0.011 2 22 4 4 GLU HG2 H 2.326 0.012 1 23 4 4 GLU HG3 H 2.326 0.012 1 24 4 4 GLU C C 177.196 0.014 1 25 4 4 GLU CA C 57.197 0.045 1 26 4 4 GLU CB C 30.276 0.074 1 27 4 4 GLU CG C 36.427 0.035 1 28 4 4 GLU N N 121.661 0.052 1 29 5 5 GLY H H 8.428 0.008 1 30 5 5 GLY HA2 H 3.968 0.001 1 31 5 5 GLY HA3 H 3.968 0.001 1 32 5 5 GLY C C 174.314 0.010 1 33 5 5 GLY CA C 45.499 0.065 1 34 5 5 GLY N N 109.875 0.039 1 35 6 6 ILE H H 7.957 0.013 1 36 6 6 ILE HA H 4.182 0.004 1 37 6 6 ILE HB H 1.908 0.003 1 38 6 6 ILE HD1 H 0.892 0.013 1 39 6 6 ILE HG12 H 1.480 0.007 2 40 6 6 ILE HG13 H 1.227 0.004 2 41 6 6 ILE HG2 H 0.928 0.006 1 42 6 6 ILE C C 176.486 0.016 1 43 6 6 ILE CA C 61.224 0.069 1 44 6 6 ILE CB C 38.674 0.043 1 45 6 6 ILE CD1 C 13.017 0.017 1 46 6 6 ILE CG1 C 27.399 0.043 1 47 6 6 ILE CG2 C 17.612 0.011 1 48 6 6 ILE N N 120.216 0.096 1 49 7 7 LYS H H 8.378 0.009 1 50 7 7 LYS HA H 4.336 0.004 1 51 7 7 LYS HB2 H 1.816 0.009 2 52 7 7 LYS HB3 H 1.809 0.009 2 53 7 7 LYS HD2 H 1.705 0.000 1 54 7 7 LYS HD3 H 1.705 0.000 1 55 7 7 LYS HE2 H 3.023 0.000 1 56 7 7 LYS HE3 H 3.023 0.000 1 57 7 7 LYS HG2 H 1.435 0.008 1 58 7 7 LYS HG3 H 1.435 0.008 1 59 7 7 LYS C C 176.434 0.000 1 60 7 7 LYS CA C 56.372 0.067 1 61 7 7 LYS CB C 33.050 0.061 1 62 7 7 LYS CD C 28.978 0.000 1 63 7 7 LYS CE C 42.169 0.000 1 64 7 7 LYS CG C 24.914 0.000 1 65 7 7 LYS N N 125.414 0.049 1 66 8 8 GLN H H 8.375 0.008 1 67 8 8 GLN HA H 4.332 0.007 1 68 8 8 GLN HB2 H 2.085 0.005 2 69 8 8 GLN HB3 H 1.999 0.003 2 70 8 8 GLN HE21 H 7.535 0.006 1 71 8 8 GLN HE22 H 6.860 0.002 1 72 8 8 GLN HG2 H 2.357 0.001 1 73 8 8 GLN HG3 H 2.357 0.001 1 74 8 8 GLN C C 175.912 0.000 1 75 8 8 GLN CA C 55.830 0.087 1 76 8 8 GLN CB C 29.508 0.082 1 77 8 8 GLN CG C 33.792 0.000 1 78 8 8 GLN N N 122.180 0.047 1 79 8 8 GLN NE2 N 112.020 0.070 1 80 9 9 ILE H H 8.195 0.009 1 81 9 9 ILE HA H 4.108 0.004 1 82 9 9 ILE HB H 1.783 0.004 1 83 9 9 ILE HD1 H 0.856 0.003 1 84 9 9 ILE HG12 H 1.430 0.004 2 85 9 9 ILE HG13 H 1.147 0.004 2 86 9 9 ILE HG2 H 0.778 0.018 1 87 9 9 ILE C C 175.748 0.000 1 88 9 9 ILE CA C 61.174 0.068 1 89 9 9 ILE CB C 38.909 0.043 1 90 9 9 ILE CD1 C 13.076 0.003 1 91 9 9 ILE CG1 C 27.337 0.026 1 92 9 9 ILE CG2 C 17.562 0.028 1 93 9 9 ILE N N 122.337 0.039 1 94 10 10 ASN H H 8.412 0.008 1 95 10 10 ASN HA H 4.723 0.001 1 96 10 10 ASN HB2 H 2.812 0.003 2 97 10 10 ASN HB3 H 2.729 0.004 2 98 10 10 ASN HD21 H 6.923 0.001 1 99 10 10 ASN HD22 H 7.598 0.002 1 100 10 10 ASN C C 175.409 0.000 1 101 10 10 ASN CA C 52.904 0.075 1 102 10 10 ASN CB C 38.834 0.081 1 103 10 10 ASN N N 122.448 0.065 1 104 10 10 ASN ND2 N 112.577 0.014 1 105 11 11 PHE H H 8.266 0.010 1 106 11 11 PHE HA H 4.605 0.003 1 107 11 11 PHE HB2 H 3.218 0.006 2 108 11 11 PHE HB3 H 3.071 0.006 2 109 11 11 PHE HD1 H 7.246 0.004 3 110 11 11 PHE HD2 H 7.246 0.004 3 111 11 11 PHE HE1 H 7.361 0.002 3 112 11 11 PHE HE2 H 7.361 0.002 3 113 11 11 PHE HZ H 7.311 0.000 1 114 11 11 PHE C C 176.099 0.018 1 115 11 11 PHE CA C 58.254 0.073 1 116 11 11 PHE CB C 39.132 0.037 1 117 11 11 PHE CD1 C 131.966 0.126 3 118 11 11 PHE CD2 C 131.966 0.126 3 119 11 11 PHE CE1 C 131.601 0.000 3 120 11 11 PHE CE2 C 131.601 0.000 3 121 11 11 PHE CZ C 130.137 0.000 1 122 11 11 PHE N N 121.339 0.046 1 123 12 12 GLN H H 8.336 0.010 1 124 12 12 GLN HA H 4.323 0.004 1 125 12 12 GLN HB2 H 2.149 0.008 1 126 12 12 GLN HB3 H 2.149 0.008 1 127 12 12 GLN HE21 H 7.580 0.006 1 128 12 12 GLN HE22 H 6.907 0.005 1 129 12 12 GLN HG2 H 2.343 0.003 1 130 12 12 GLN HG3 H 2.343 0.003 1 131 12 12 GLN C C 176.028 0.006 1 132 12 12 GLN CA C 56.580 0.071 1 133 12 12 GLN CB C 29.402 0.054 1 134 12 12 GLN CG C 34.058 0.030 1 135 12 12 GLN N N 120.198 0.051 1 136 12 12 GLN NE2 N 112.546 0.064 1 137 13 13 SER H H 8.214 0.009 1 138 13 13 SER HA H 4.592 0.007 1 139 13 13 SER HB2 H 3.935 0.007 2 140 13 13 SER HB3 H 3.892 0.010 2 141 13 13 SER C C 174.983 0.000 1 142 13 13 SER CA C 57.970 0.090 1 143 13 13 SER CB C 63.929 0.049 1 144 13 13 SER N N 115.930 0.054 1 145 14 14 ILE H H 7.819 0.010 1 146 14 14 ILE HA H 3.878 0.005 1 147 14 14 ILE HB H 1.746 0.004 1 148 14 14 ILE HD1 H 0.917 0.005 1 149 14 14 ILE HG12 H 1.632 0.008 2 150 14 14 ILE HG13 H 1.216 0.004 2 151 14 14 ILE HG2 H 0.823 0.004 1 152 14 14 ILE C C 176.527 0.000 1 153 14 14 ILE CA C 63.215 0.079 1 154 14 14 ILE CB C 37.645 0.043 1 155 14 14 ILE CD1 C 13.329 0.024 1 156 14 14 ILE CG1 C 28.125 0.023 1 157 14 14 ILE CG2 C 17.914 0.018 1 158 14 14 ILE N N 124.318 0.047 1 159 15 15 ASN H H 8.804 0.009 1 160 15 15 ASN HA H 4.356 0.005 1 161 15 15 ASN HB2 H 3.142 0.007 1 162 15 15 ASN HB3 H 3.143 0.007 1 163 15 15 ASN HD21 H 4.398 0.005 1 164 15 15 ASN HD22 H 6.120 0.009 1 165 15 15 ASN C C 174.405 0.000 1 166 15 15 ASN CA C 55.181 0.100 1 167 15 15 ASN CB C 35.864 0.058 1 168 15 15 ASN N N 118.564 0.048 1 169 15 15 ASN ND2 N 103.904 0.058 1 170 16 16 VAL H H 7.577 0.008 1 171 16 16 VAL HA H 4.606 0.006 1 172 16 16 VAL HB H 2.059 0.005 1 173 16 16 VAL HG1 H 0.963 0.010 2 174 16 16 VAL HG2 H 0.981 0.005 2 175 16 16 VAL C C 177.241 0.017 1 176 16 16 VAL CA C 62.914 0.080 1 177 16 16 VAL CB C 32.516 0.083 1 178 16 16 VAL CG1 C 22.125 0.037 2 179 16 16 VAL CG2 C 23.420 0.007 2 180 16 16 VAL N N 122.520 0.043 1 181 17 17 VAL H H 9.027 0.009 1 182 17 17 VAL HA H 4.859 0.006 1 183 17 17 VAL HB H 2.264 0.007 1 184 17 17 VAL HG1 H 0.911 0.005 2 185 17 17 VAL HG2 H 0.784 0.007 2 186 17 17 VAL C C 175.724 0.000 1 187 17 17 VAL CA C 58.560 0.079 1 188 17 17 VAL CB C 33.685 0.034 1 189 17 17 VAL CG1 C 22.728 0.023 2 190 17 17 VAL CG2 C 18.648 0.009 2 191 17 17 VAL N N 121.865 0.041 1 192 18 18 GLU H H 9.004 0.010 1 193 18 18 GLU HA H 4.235 0.004 1 194 18 18 GLU HB2 H 2.209 0.010 2 195 18 18 GLU HB3 H 2.098 0.003 2 196 18 18 GLU HG2 H 2.442 0.015 1 197 18 18 GLU HG3 H 2.442 0.015 1 198 18 18 GLU C C 175.815 0.025 1 199 18 18 GLU CA C 58.288 0.077 1 200 18 18 GLU CB C 30.627 0.067 1 201 18 18 GLU CG C 36.523 0.077 1 202 18 18 GLU N N 123.319 0.052 1 203 19 19 ASN H H 7.393 0.007 1 204 19 19 ASN HA H 4.995 0.004 1 205 19 19 ASN HB2 H 2.836 0.003 2 206 19 19 ASN HB3 H 2.492 0.007 2 207 19 19 ASN HD21 H 7.852 0.006 1 208 19 19 ASN HD22 H 7.038 0.003 1 209 19 19 ASN C C 174.948 0.012 1 210 19 19 ASN CA C 51.730 0.077 1 211 19 19 ASN CB C 41.503 0.052 1 212 19 19 ASN N N 113.003 0.036 1 213 19 19 ASN ND2 N 115.965 0.031 1 214 20 20 LEU H H 8.552 0.009 1 215 20 20 LEU HA H 3.372 0.005 1 216 20 20 LEU HB2 H 1.313 0.004 2 217 20 20 LEU HB3 H 0.464 0.007 2 218 20 20 LEU HD1 H 0.709 0.005 2 219 20 20 LEU HD2 H 0.643 0.007 2 220 20 20 LEU HG H 1.093 0.003 1 221 20 20 LEU C C 178.880 0.009 1 222 20 20 LEU CA C 57.891 0.068 1 223 20 20 LEU CB C 40.690 0.063 1 224 20 20 LEU CD1 C 25.463 0.012 2 225 20 20 LEU CD2 C 22.968 0.016 2 226 20 20 LEU CG C 26.655 0.024 1 227 20 20 LEU N N 126.981 0.049 1 228 21 21 GLU H H 9.349 0.008 1 229 21 21 GLU HA H 4.057 0.003 1 230 21 21 GLU HB2 H 2.034 0.008 2 231 21 21 GLU HB3 H 2.023 0.010 2 232 21 21 GLU HG2 H 2.337 0.018 1 233 21 21 GLU HG3 H 2.337 0.018 1 234 21 21 GLU C C 177.133 0.015 1 235 21 21 GLU CA C 59.017 0.063 1 236 21 21 GLU CB C 28.528 0.058 1 237 21 21 GLU CG C 36.777 0.000 1 238 21 21 GLU N N 117.581 0.042 1 239 22 22 GLU H H 7.624 0.009 1 240 22 22 GLU HA H 4.307 0.003 1 241 22 22 GLU HB2 H 2.339 0.004 2 242 22 22 GLU HB3 H 2.146 0.008 2 243 22 22 GLU HG2 H 2.360 0.002 1 244 22 22 GLU HG3 H 2.360 0.002 1 245 22 22 GLU C C 176.102 0.037 1 246 22 22 GLU CA C 55.659 0.052 1 247 22 22 GLU CB C 29.918 0.105 1 248 22 22 GLU CG C 36.335 0.000 1 249 22 22 GLU N N 117.049 0.046 1 250 23 23 ALA H H 7.445 0.008 1 251 23 23 ALA HA H 3.763 0.004 1 252 23 23 ALA HB H 1.289 0.005 1 253 23 23 ALA C C 176.900 0.013 1 254 23 23 ALA CA C 53.177 0.082 1 255 23 23 ALA CB C 17.764 0.082 1 256 23 23 ALA N N 122.467 0.052 1 257 24 24 LYS H H 8.243 0.008 1 258 24 24 LYS HA H 4.186 0.004 1 259 24 24 LYS HB2 H 1.832 0.010 2 260 24 24 LYS HB3 H 1.824 0.012 2 261 24 24 LYS HD2 H 1.725 0.014 1 262 24 24 LYS HD3 H 1.725 0.014 1 263 24 24 LYS HE2 H 3.056 0.002 1 264 24 24 LYS HE3 H 3.056 0.002 1 265 24 24 LYS HG2 H 1.566 0.010 2 266 24 24 LYS HG3 H 1.561 0.011 2 267 24 24 LYS C C 177.614 0.007 1 268 24 24 LYS CA C 56.656 0.092 1 269 24 24 LYS CB C 32.365 0.068 1 270 24 24 LYS CD C 28.705 0.000 1 271 24 24 LYS CE C 42.157 0.000 1 272 24 24 LYS CG C 24.913 0.001 1 273 24 24 LYS N N 123.441 0.040 1 274 25 25 GLU H H 8.794 0.008 1 275 25 25 GLU HA H 4.263 0.007 1 276 25 25 GLU HB2 H 2.087 0.016 1 277 25 25 GLU HB3 H 2.087 0.016 1 278 25 25 GLU HG2 H 2.348 0.008 1 279 25 25 GLU HG3 H 2.348 0.008 1 280 25 25 GLU C C 177.614 0.008 1 281 25 25 GLU CA C 56.778 0.031 1 282 25 25 GLU CB C 30.606 0.021 1 283 25 25 GLU CG C 36.654 0.000 1 284 25 25 GLU N N 124.376 0.039 1 285 26 26 GLY H H 8.966 0.011 1 286 26 26 GLY HA2 H 3.787 0.004 2 287 26 26 GLY HA3 H 4.172 0.005 2 288 26 26 GLY C C 173.301 0.016 1 289 26 26 GLY CA C 46.014 0.081 1 290 26 26 GLY N N 108.448 0.038 1 291 27 27 ILE H H 7.261 0.007 1 292 27 27 ILE HA H 5.010 0.004 1 293 27 27 ILE HB H 2.144 0.002 1 294 27 27 ILE HD1 H 0.421 0.005 1 295 27 27 ILE HG12 H 1.373 0.007 2 296 27 27 ILE HG13 H 0.847 0.021 2 297 27 27 ILE HG2 H 0.881 0.003 1 298 27 27 ILE C C 171.964 0.000 1 299 27 27 ILE CA C 58.145 0.045 1 300 27 27 ILE CB C 39.186 0.035 1 301 27 27 ILE CD1 C 13.511 0.016 1 302 27 27 ILE CG1 C 23.903 0.013 1 303 27 27 ILE CG2 C 17.408 0.018 1 304 27 27 ILE N N 112.153 0.033 1 305 28 28 PRO HA H 4.302 0.005 1 306 28 28 PRO HB2 H 2.827 0.006 2 307 28 28 PRO HB3 H 1.712 0.005 2 308 28 28 PRO HD2 H 4.056 0.009 1 309 28 28 PRO HD3 H 4.056 0.009 1 310 28 28 PRO HG2 H 2.027 0.007 2 311 28 28 PRO HG3 H 1.917 0.010 2 312 28 28 PRO C C 174.459 0.030 1 313 28 28 PRO CA C 63.430 0.054 1 314 28 28 PRO CB C 33.249 0.038 1 315 28 28 PRO CD C 50.991 0.015 1 316 28 28 PRO CG C 28.625 0.022 1 317 29 29 THR H H 8.102 0.013 1 318 29 29 THR HA H 5.014 0.008 1 319 29 29 THR HB H 3.897 0.002 1 320 29 29 THR HG2 H 0.904 0.007 1 321 29 29 THR C C 171.311 0.009 1 322 29 29 THR CA C 62.200 0.072 1 323 29 29 THR CB C 72.385 0.054 1 324 29 29 THR CG2 C 21.371 0.044 1 325 29 29 THR N N 116.254 0.091 1 326 30 30 ILE H H 9.144 0.009 1 327 30 30 ILE HA H 4.610 0.006 1 328 30 30 ILE HB H 1.620 0.007 1 329 30 30 ILE HD1 H 0.383 0.007 1 330 30 30 ILE HG12 H 0.391 0.007 2 331 30 30 ILE HG13 H 1.395 0.006 2 332 30 30 ILE HG2 H 0.177 0.005 1 333 30 30 ILE C C 174.383 0.000 1 334 30 30 ILE CA C 59.992 0.033 1 335 30 30 ILE CB C 40.069 0.039 1 336 30 30 ILE CD1 C 15.090 0.013 1 337 30 30 ILE CG1 C 27.009 0.046 1 338 30 30 ILE CG2 C 16.956 0.034 1 339 30 30 ILE N N 127.765 0.054 1 340 31 31 ILE H H 9.043 0.010 1 341 31 31 ILE HA H 4.930 0.007 1 342 31 31 ILE HB H 1.391 0.004 1 343 31 31 ILE HD1 H 0.820 0.004 1 344 31 31 ILE HG12 H 1.497 0.005 2 345 31 31 ILE HG13 H 0.854 0.007 2 346 31 31 ILE HG2 H 0.246 0.005 1 347 31 31 ILE C C 174.798 0.000 1 348 31 31 ILE CA C 59.512 0.043 1 349 31 31 ILE CB C 41.049 0.092 1 350 31 31 ILE CD1 C 14.897 0.023 1 351 31 31 ILE CG1 C 27.672 0.047 1 352 31 31 ILE CG2 C 17.755 0.020 1 353 31 31 ILE N N 126.872 0.110 1 354 32 32 MET H H 8.441 0.010 1 355 32 32 MET HA H 5.345 0.008 1 356 32 32 MET HB2 H 2.224 0.008 2 357 32 32 MET HB3 H 1.544 0.007 2 358 32 32 MET HE H 2.065 0.006 1 359 32 32 MET HG2 H 2.149 0.008 2 360 32 32 MET HG3 H 3.165 0.009 2 361 32 32 MET C C 175.563 0.000 1 362 32 32 MET CA C 53.980 0.039 1 363 32 32 MET CB C 37.023 0.058 1 364 32 32 MET CE C 19.499 0.020 1 365 32 32 MET CG C 32.094 0.036 1 366 32 32 MET N N 126.638 0.059 1 367 33 33 PHE H H 9.395 0.009 1 368 33 33 PHE HA H 5.289 0.009 1 369 33 33 PHE HB2 H 3.024 0.007 1 370 33 33 PHE HB3 H 3.024 0.007 1 371 33 33 PHE HD1 H 7.294 0.005 3 372 33 33 PHE HD2 H 7.294 0.005 3 373 33 33 PHE HE1 H 7.167 0.006 3 374 33 33 PHE HE2 H 7.167 0.006 3 375 33 33 PHE C C 174.999 0.046 1 376 33 33 PHE CA C 58.146 0.054 1 377 33 33 PHE CB C 40.478 0.038 1 378 33 33 PHE CD1 C 133.040 0.037 3 379 33 33 PHE CD2 C 133.040 0.037 3 380 33 33 PHE CE1 C 130.373 0.054 3 381 33 33 PHE CE2 C 130.373 0.054 3 382 33 33 PHE N N 127.708 0.057 1 383 34 34 LYS H H 8.540 0.008 1 384 34 34 LYS HA H 5.180 0.007 1 385 34 34 LYS HB2 H 1.871 0.006 2 386 34 34 LYS HB3 H 1.536 0.008 2 387 34 34 LYS HD2 H 1.522 0.006 2 388 34 34 LYS HD3 H 1.183 0.007 2 389 34 34 LYS HE2 H 2.706 0.005 2 390 34 34 LYS HE3 H 2.705 0.005 2 391 34 34 LYS HG2 H 1.286 0.007 1 392 34 34 LYS HG3 H 1.286 0.007 1 393 34 34 LYS C C 173.398 0.000 1 394 34 34 LYS CA C 54.430 0.053 1 395 34 34 LYS CB C 37.366 0.059 1 396 34 34 LYS CD C 28.831 0.049 1 397 34 34 LYS CE C 40.804 0.014 1 398 34 34 LYS CG C 21.425 0.026 1 399 34 34 LYS N N 115.703 0.061 1 400 35 35 THR H H 6.686 0.008 1 401 35 35 THR HA H 5.638 0.007 1 402 35 35 THR HB H 4.607 0.002 1 403 35 35 THR HG2 H 1.272 0.005 1 404 35 35 THR C C 176.802 0.000 1 405 35 35 THR CA C 60.047 0.081 1 406 35 35 THR CB C 72.749 0.052 1 407 35 35 THR CG2 C 22.813 0.013 1 408 35 35 THR N N 107.474 0.041 1 409 36 36 ASP H H 10.780 0.009 1 410 36 36 ASP HA H 4.497 0.003 1 411 36 36 ASP HB2 H 2.852 0.002 2 412 36 36 ASP HB3 H 2.655 0.007 2 413 36 36 ASP C C 177.364 0.021 1 414 36 36 ASP CA C 56.135 0.074 1 415 36 36 ASP CB C 40.648 0.051 1 416 36 36 ASP N N 119.726 0.056 1 417 37 37 THR H H 7.823 0.012 1 418 37 37 THR HA H 4.494 0.001 1 419 37 37 THR HB H 4.352 0.004 1 420 37 37 THR HG2 H 1.159 0.002 1 421 37 37 THR C C 173.594 0.000 1 422 37 37 THR CA C 59.365 0.065 1 423 37 37 THR CB C 68.148 0.099 1 424 37 37 THR CG2 C 21.339 0.012 1 425 37 37 THR N N 112.378 0.029 1 426 38 38 CYS H H 8.105 0.012 1 427 38 38 CYS HA H 4.846 0.003 1 428 38 38 CYS HB2 H 3.886 0.008 2 429 38 38 CYS HB3 H 3.207 0.008 2 430 38 38 CYS CA C 51.513 0.017 1 431 38 38 CYS CB C 42.265 0.036 1 432 38 38 CYS N N 119.916 0.020 1 433 39 39 PRO HA H 4.414 0.005 1 434 39 39 PRO HB2 H 2.381 0.004 2 435 39 39 PRO HB3 H 1.796 0.006 2 436 39 39 PRO HD2 H 3.879 0.009 2 437 39 39 PRO HD3 H 3.677 0.005 2 438 39 39 PRO HG2 H 2.014 0.006 2 439 39 39 PRO HG3 H 2.016 0.004 2 440 39 39 PRO C C 180.669 0.000 1 441 39 39 PRO CA C 66.145 0.058 1 442 39 39 PRO CB C 32.107 0.021 1 443 39 39 PRO CD C 50.384 0.015 1 444 39 39 PRO CG C 27.603 0.011 1 445 40 40 TYR H H 9.339 0.009 1 446 40 40 TYR HA H 4.734 0.006 1 447 40 40 TYR HB2 H 3.132 0.014 1 448 40 40 TYR HB3 H 3.132 0.014 1 449 40 40 TYR HD1 H 7.238 0.003 3 450 40 40 TYR HD2 H 7.238 0.003 3 451 40 40 TYR HE1 H 6.997 0.002 3 452 40 40 TYR HE2 H 6.997 0.002 3 453 40 40 TYR C C 178.139 0.000 1 454 40 40 TYR CA C 58.698 0.114 1 455 40 40 TYR CB C 36.765 0.040 1 456 40 40 TYR CD1 C 131.878 0.039 3 457 40 40 TYR CD2 C 131.878 0.039 3 458 40 40 TYR CE1 C 118.759 0.058 3 459 40 40 TYR CE2 C 118.759 0.058 3 460 40 40 TYR N N 115.773 0.042 1 461 41 41 CYS H H 8.792 0.009 1 462 41 41 CYS HA H 4.454 0.005 1 463 41 41 CYS HB2 H 2.719 0.007 1 464 41 41 CYS HB3 H 2.718 0.007 1 465 41 41 CYS C C 175.544 0.000 1 466 41 41 CYS CA C 64.469 0.071 1 467 41 41 CYS CB C 33.419 0.033 1 468 41 41 CYS N N 117.773 0.041 1 469 42 42 VAL H H 7.569 0.010 1 470 42 42 VAL HA H 3.744 0.004 1 471 42 42 VAL HB H 2.301 0.004 1 472 42 42 VAL HG1 H 1.109 0.005 2 473 42 42 VAL HG2 H 1.012 0.010 2 474 42 42 VAL C C 179.021 0.000 1 475 42 42 VAL CA C 66.320 0.059 1 476 42 42 VAL CB C 31.875 0.062 1 477 42 42 VAL CG1 C 22.490 0.010 2 478 42 42 VAL CG2 C 21.208 0.010 2 479 42 42 VAL N N 121.101 0.057 1 480 43 43 GLU H H 7.712 0.009 1 481 43 43 GLU HA H 4.145 0.004 1 482 43 43 GLU HB2 H 2.250 0.004 1 483 43 43 GLU HB3 H 2.250 0.004 1 484 43 43 GLU HG2 H 2.513 0.005 2 485 43 43 GLU HG3 H 2.440 0.006 2 486 43 43 GLU C C 179.120 0.000 1 487 43 43 GLU CA C 59.702 0.070 1 488 43 43 GLU CB C 29.667 0.052 1 489 43 43 GLU CG C 36.137 0.048 1 490 43 43 GLU N N 119.266 0.054 1 491 44 44 MET H H 8.246 0.009 1 492 44 44 MET HA H 4.224 0.006 1 493 44 44 MET HB2 H 2.425 0.008 2 494 44 44 MET HB3 H 2.170 0.003 2 495 44 44 MET HE H 2.238 0.009 1 496 44 44 MET HG2 H 2.865 0.005 2 497 44 44 MET HG3 H 2.798 0.006 2 498 44 44 MET C C 177.703 0.008 1 499 44 44 MET CA C 58.757 0.057 1 500 44 44 MET CB C 32.121 0.020 1 501 44 44 MET CE C 18.406 0.038 1 502 44 44 MET CG C 34.364 0.013 1 503 44 44 MET N N 119.109 0.050 1 504 45 45 GLN H H 8.118 0.010 1 505 45 45 GLN HA H 4.296 0.005 1 506 45 45 GLN HB2 H 2.158 0.003 2 507 45 45 GLN HB3 H 1.907 0.005 2 508 45 45 GLN HE21 H 5.404 0.003 1 509 45 45 GLN HE22 H 6.559 0.003 1 510 45 45 GLN HG2 H 1.885 0.010 2 511 45 45 GLN HG3 H 2.405 0.005 2 512 45 45 GLN C C 179.287 0.002 1 513 45 45 GLN CA C 59.625 0.047 1 514 45 45 GLN CB C 28.664 0.045 1 515 45 45 GLN CG C 34.549 0.020 1 516 45 45 GLN N N 119.179 0.045 1 517 45 45 GLN NE2 N 108.236 0.016 1 518 46 46 LYS H H 7.611 0.008 1 519 46 46 LYS HA H 3.838 0.003 1 520 46 46 LYS HB2 H 2.040 0.007 2 521 46 46 LYS HB3 H 1.940 0.004 2 522 46 46 LYS HD2 H 1.695 0.005 1 523 46 46 LYS HD3 H 1.695 0.005 1 524 46 46 LYS HE2 H 2.980 0.013 1 525 46 46 LYS HE3 H 2.975 0.016 1 526 46 46 LYS HG2 H 1.534 0.004 2 527 46 46 LYS HG3 H 1.265 0.006 2 528 46 46 LYS C C 179.078 0.001 1 529 46 46 LYS CA C 59.805 0.057 1 530 46 46 LYS CB C 31.655 0.072 1 531 46 46 LYS CD C 29.025 0.000 1 532 46 46 LYS CE C 41.923 0.037 1 533 46 46 LYS CG C 25.115 0.063 1 534 46 46 LYS N N 120.399 0.070 1 535 47 47 GLU H H 7.929 0.008 1 536 47 47 GLU HA H 4.197 0.008 1 537 47 47 GLU HB2 H 2.280 0.010 2 538 47 47 GLU HB3 H 2.090 0.009 2 539 47 47 GLU HG2 H 2.746 0.005 1 540 47 47 GLU HG3 H 2.747 0.005 1 541 47 47 GLU C C 179.792 0.000 1 542 47 47 GLU CA C 59.334 0.063 1 543 47 47 GLU CB C 29.475 0.064 1 544 47 47 GLU CG C 35.703 0.025 1 545 47 47 GLU N N 119.442 0.050 1 546 48 48 LEU H H 8.776 0.011 1 547 48 48 LEU HA H 4.033 0.005 1 548 48 48 LEU HB2 H 2.281 0.006 2 549 48 48 LEU HB3 H 1.487 0.004 2 550 48 48 LEU HD1 H 1.040 0.003 2 551 48 48 LEU HD2 H 0.891 0.008 2 552 48 48 LEU HG H 1.790 0.008 1 553 48 48 LEU C C 180.171 0.026 1 554 48 48 LEU CA C 58.241 0.057 1 555 48 48 LEU CB C 41.618 0.037 1 556 48 48 LEU CD1 C 26.458 0.006 2 557 48 48 LEU CD2 C 25.166 0.008 2 558 48 48 LEU CG C 28.392 0.027 1 559 48 48 LEU N N 117.791 0.047 1 560 49 49 SER H H 8.203 0.014 1 561 49 49 SER HA H 4.576 0.005 1 562 49 49 SER HB2 H 4.090 0.003 2 563 49 49 SER HB3 H 4.024 0.004 2 564 49 49 SER C C 176.956 0.000 1 565 49 49 SER CA C 61.757 0.061 1 566 49 49 SER CB C 62.553 0.070 1 567 49 49 SER N N 118.984 0.045 1 568 50 50 TYR H H 7.798 0.008 1 569 50 50 TYR HA H 4.580 0.005 1 570 50 50 TYR HB2 H 3.307 0.007 1 571 50 50 TYR HB3 H 3.307 0.007 1 572 50 50 TYR HD1 H 7.189 0.005 3 573 50 50 TYR HD2 H 7.189 0.005 3 574 50 50 TYR HE1 H 6.858 0.004 3 575 50 50 TYR HE2 H 6.858 0.004 3 576 50 50 TYR C C 179.423 0.010 1 577 50 50 TYR CA C 59.275 0.032 1 578 50 50 TYR CB C 37.375 0.029 1 579 50 50 TYR CD1 C 132.897 0.127 3 580 50 50 TYR CD2 C 132.897 0.127 3 581 50 50 TYR CE1 C 118.250 0.081 3 582 50 50 TYR CE2 C 118.250 0.081 3 583 50 50 TYR N N 122.775 0.047 1 584 51 51 VAL H H 7.900 0.009 1 585 51 51 VAL HA H 3.949 0.007 1 586 51 51 VAL HB H 2.406 0.005 1 587 51 51 VAL HG1 H 1.044 0.004 2 588 51 51 VAL HG2 H 1.314 0.006 2 589 51 51 VAL C C 178.364 0.003 1 590 51 51 VAL CA C 65.267 0.056 1 591 51 51 VAL CB C 32.294 0.037 1 592 51 51 VAL CG1 C 22.503 0.020 2 593 51 51 VAL CG2 C 23.774 0.028 2 594 51 51 VAL N N 117.864 0.046 1 595 52 52 SER H H 8.558 0.010 1 596 52 52 SER HA H 3.944 0.010 1 597 52 52 SER HB2 H 4.028 0.007 2 598 52 52 SER HB3 H 3.631 0.006 2 599 52 52 SER C C 175.126 0.000 1 600 52 52 SER CA C 62.539 0.058 1 601 52 52 SER CB C 63.101 0.034 1 602 52 52 SER N N 115.778 0.065 1 603 53 53 LYS H H 7.468 0.010 1 604 53 53 LYS HA H 4.016 0.003 1 605 53 53 LYS HB2 H 1.946 0.008 1 606 53 53 LYS HB3 H 1.946 0.008 1 607 53 53 LYS HD2 H 1.649 0.007 1 608 53 53 LYS HD3 H 1.649 0.007 1 609 53 53 LYS HE2 H 2.932 0.008 1 610 53 53 LYS HE3 H 2.932 0.008 1 611 53 53 LYS HG2 H 1.511 0.006 1 612 53 53 LYS HG3 H 1.511 0.006 1 613 53 53 LYS C C 177.992 0.000 1 614 53 53 LYS CA C 59.165 0.069 1 615 53 53 LYS CB C 32.449 0.071 1 616 53 53 LYS CD C 29.206 0.038 1 617 53 53 LYS CE C 41.878 0.044 1 618 53 53 LYS CG C 23.941 0.000 1 619 53 53 LYS N N 118.535 0.058 1 620 54 54 GLU HA H 4.492 0.003 1 621 54 54 GLU HB2 H 2.335 0.000 2 622 54 54 GLU HB3 H 2.119 0.000 2 623 54 54 GLU HG2 H 2.468 0.005 2 624 54 54 GLU HG3 H 2.293 0.002 2 625 54 54 GLU C C 176.685 0.000 1 626 54 54 GLU CA C 56.614 0.089 1 627 54 54 GLU CB C 30.035 0.160 1 628 54 54 GLU CG C 36.527 0.004 1 629 55 55 ARG H H 7.873 0.008 1 630 55 55 ARG HA H 4.711 0.003 1 631 55 55 ARG HB2 H 1.978 0.009 2 632 55 55 ARG HB3 H 1.807 0.008 2 633 55 55 ARG HD2 H 3.216 0.006 2 634 55 55 ARG HD3 H 3.095 0.007 2 635 55 55 ARG HG2 H 1.802 0.004 2 636 55 55 ARG HG3 H 1.612 0.005 2 637 55 55 ARG C C 176.266 0.000 1 638 55 55 ARG CA C 53.962 0.056 1 639 55 55 ARG CB C 31.516 0.087 1 640 55 55 ARG CD C 44.101 0.021 1 641 55 55 ARG CG C 28.075 0.057 1 642 55 55 ARG N N 121.234 0.070 1 643 56 56 GLU H H 8.540 0.012 1 644 56 56 GLU HA H 3.975 0.011 1 645 56 56 GLU HB2 H 2.013 0.008 1 646 56 56 GLU HB3 H 2.013 0.008 1 647 56 56 GLU HG2 H 2.271 0.011 1 648 56 56 GLU HG3 H 2.271 0.011 1 649 56 56 GLU C C 178.346 0.005 1 650 56 56 GLU CA C 59.222 0.084 1 651 56 56 GLU CB C 29.170 0.090 1 652 56 56 GLU CG C 36.328 0.000 1 653 56 56 GLU N N 126.450 0.049 1 654 57 57 GLY H H 9.935 0.009 1 655 57 57 GLY HA2 H 4.171 0.007 2 656 57 57 GLY HA3 H 3.870 0.001 2 657 57 57 GLY C C 175.493 0.025 1 658 57 57 GLY CA C 45.497 0.086 1 659 57 57 GLY N N 115.240 0.054 1 660 58 58 LYS H H 7.432 0.008 1 661 58 58 LYS HA H 4.404 0.005 1 662 58 58 LYS HB2 H 2.210 0.007 2 663 58 58 LYS HB3 H 1.921 0.007 2 664 58 58 LYS HD2 H 1.704 0.010 1 665 58 58 LYS HD3 H 1.704 0.010 1 666 58 58 LYS HE2 H 3.036 0.000 1 667 58 58 LYS HE3 H 3.036 0.000 1 668 58 58 LYS HG2 H 1.461 0.007 1 669 58 58 LYS HG3 H 1.461 0.007 1 670 58 58 LYS C C 175.546 0.029 1 671 58 58 LYS CA C 55.666 0.078 1 672 58 58 LYS CB C 33.237 0.046 1 673 58 58 LYS CD C 28.937 0.000 1 674 58 58 LYS CE C 42.111 0.000 1 675 58 58 LYS CG C 24.882 0.000 1 676 58 58 LYS N N 113.766 0.054 1 677 59 59 PHE H H 7.165 0.008 1 678 59 59 PHE HA H 4.739 0.004 1 679 59 59 PHE HB2 H 3.301 0.005 2 680 59 59 PHE HB3 H 2.839 0.006 2 681 59 59 PHE HD1 H 6.939 0.007 3 682 59 59 PHE HD2 H 6.939 0.007 3 683 59 59 PHE HE1 H 7.092 0.006 3 684 59 59 PHE HE2 H 7.092 0.006 3 685 59 59 PHE HZ H 7.079 0.005 1 686 59 59 PHE C C 172.244 0.013 1 687 59 59 PHE CA C 56.257 0.043 1 688 59 59 PHE CB C 39.155 0.030 1 689 59 59 PHE CD1 C 133.005 0.070 3 690 59 59 PHE CD2 C 133.005 0.070 3 691 59 59 PHE CE1 C 130.992 0.034 3 692 59 59 PHE CE2 C 130.992 0.034 3 693 59 59 PHE N N 110.613 0.057 1 694 60 60 ASN H H 9.218 0.009 1 695 60 60 ASN HA H 5.355 0.003 1 696 60 60 ASN HB2 H 2.985 0.007 2 697 60 60 ASN HB3 H 2.314 0.007 2 698 60 60 ASN HD21 H 7.673 0.005 1 699 60 60 ASN HD22 H 7.456 0.003 1 700 60 60 ASN C C 174.899 0.019 1 701 60 60 ASN CA C 52.228 0.072 1 702 60 60 ASN CB C 43.245 0.049 1 703 60 60 ASN N N 115.193 0.051 1 704 60 60 ASN ND2 N 122.459 0.020 1 705 61 61 ILE H H 8.741 0.008 1 706 61 61 ILE HA H 4.966 0.008 1 707 61 61 ILE HB H 1.280 0.006 1 708 61 61 ILE HD1 H 0.967 0.004 1 709 61 61 ILE HG12 H 1.527 0.006 2 710 61 61 ILE HG13 H 0.789 0.009 2 711 61 61 ILE HG2 H 0.174 0.003 1 712 61 61 ILE C C 173.319 0.013 1 713 61 61 ILE CA C 60.749 0.053 1 714 61 61 ILE CB C 41.619 0.038 1 715 61 61 ILE CD1 C 15.255 0.019 1 716 61 61 ILE CG1 C 28.421 0.041 1 717 61 61 ILE CG2 C 16.940 0.033 1 718 61 61 ILE N N 121.425 0.042 1 719 62 62 TYR H H 8.992 0.012 1 720 62 62 TYR HA H 4.887 0.007 1 721 62 62 TYR HB2 H 2.473 0.008 1 722 62 62 TYR HB3 H 2.473 0.008 1 723 62 62 TYR HD1 H 6.876 0.006 3 724 62 62 TYR HD2 H 6.876 0.006 3 725 62 62 TYR HE1 H 6.782 0.006 3 726 62 62 TYR HE2 H 6.782 0.006 3 727 62 62 TYR C C 173.141 0.008 1 728 62 62 TYR CA C 55.720 0.039 1 729 62 62 TYR CB C 41.959 0.034 1 730 62 62 TYR CD1 C 132.690 0.036 3 731 62 62 TYR CD2 C 132.690 0.036 3 732 62 62 TYR CE1 C 118.009 0.162 3 733 62 62 TYR CE2 C 118.009 0.162 3 734 62 62 TYR N N 126.662 0.050 1 735 63 63 TYR H H 8.465 0.009 1 736 63 63 TYR HA H 4.761 0.005 1 737 63 63 TYR HB2 H 2.718 0.005 2 738 63 63 TYR HB3 H 2.345 0.011 2 739 63 63 TYR HD1 H 7.060 0.005 3 740 63 63 TYR HD2 H 7.060 0.005 3 741 63 63 TYR HE1 H 6.748 0.005 3 742 63 63 TYR HE2 H 6.748 0.005 3 743 63 63 TYR C C 173.017 0.018 1 744 63 63 TYR CA C 56.560 0.089 1 745 63 63 TYR CB C 37.395 0.039 1 746 63 63 TYR CD1 C 132.593 0.052 3 747 63 63 TYR CD2 C 132.593 0.052 3 748 63 63 TYR CE1 C 118.284 0.054 3 749 63 63 TYR CE2 C 118.284 0.054 3 750 63 63 TYR N N 127.148 0.087 1 751 64 64 ALA H H 8.178 0.008 1 752 64 64 ALA HA H 3.889 0.004 1 753 64 64 ALA HB H 0.671 0.005 1 754 64 64 ALA C C 175.051 0.015 1 755 64 64 ALA CA C 49.920 0.068 1 756 64 64 ALA CB C 20.192 0.042 1 757 64 64 ALA N N 128.701 0.038 1 758 65 65 ARG H H 8.291 0.008 1 759 65 65 ARG HA H 4.348 0.009 1 760 65 65 ARG HB2 H 2.398 0.009 2 761 65 65 ARG HB3 H 1.750 0.005 2 762 65 65 ARG HD2 H 3.373 0.005 1 763 65 65 ARG HD3 H 3.373 0.005 1 764 65 65 ARG HE H 7.366 0.004 1 765 65 65 ARG HG2 H 1.788 0.018 2 766 65 65 ARG HG3 H 1.532 0.009 2 767 65 65 ARG C C 179.166 0.022 1 768 65 65 ARG CA C 56.734 0.103 1 769 65 65 ARG CB C 29.516 0.056 1 770 65 65 ARG CD C 43.496 0.010 1 771 65 65 ARG CG C 27.989 0.021 1 772 65 65 ARG N N 123.885 0.057 1 773 65 65 ARG NE N 114.934 0.000 1 774 66 66 LEU H H 9.352 0.008 1 775 66 66 LEU HA H 4.245 0.004 1 776 66 66 LEU HB2 H 1.718 0.005 2 777 66 66 LEU HB3 H 1.602 0.005 2 778 66 66 LEU HD1 H 0.924 0.008 2 779 66 66 LEU HD2 H 0.841 0.003 2 780 66 66 LEU HG H 1.957 0.005 1 781 66 66 LEU C C 177.353 0.033 1 782 66 66 LEU CA C 56.827 0.071 1 783 66 66 LEU CB C 40.610 0.033 1 784 66 66 LEU CD1 C 23.319 0.043 2 785 66 66 LEU CD2 C 25.846 0.015 2 786 66 66 LEU CG C 27.338 0.013 1 787 66 66 LEU N N 128.708 0.036 1 788 67 67 GLU H H 9.963 0.009 1 789 67 67 GLU HA H 4.005 0.002 1 790 67 67 GLU HB2 H 1.990 0.000 1 791 67 67 GLU HB3 H 1.990 0.000 1 792 67 67 GLU HG2 H 2.279 0.006 1 793 67 67 GLU HG3 H 2.279 0.006 1 794 67 67 GLU C C 177.549 0.016 1 795 67 67 GLU CA C 60.025 0.087 1 796 67 67 GLU CB C 29.556 0.072 1 797 67 67 GLU CG C 36.330 0.000 1 798 67 67 GLU N N 118.177 0.042 1 799 68 68 GLU H H 7.641 0.010 1 800 68 68 GLU HA H 4.611 0.004 1 801 68 68 GLU HB2 H 2.257 0.011 2 802 68 68 GLU HB3 H 2.164 0.008 2 803 68 68 GLU HG2 H 2.306 0.012 1 804 68 68 GLU HG3 H 2.306 0.012 1 805 68 68 GLU C C 176.652 0.000 1 806 68 68 GLU CA C 55.573 0.079 1 807 68 68 GLU CB C 30.754 0.035 1 808 68 68 GLU CG C 36.795 0.000 1 809 68 68 GLU N N 117.516 0.079 1 810 69 69 GLU H H 9.043 0.013 1 811 69 69 GLU HA H 4.064 0.004 1 812 69 69 GLU HB2 H 2.169 0.006 1 813 69 69 GLU HB3 H 2.169 0.006 1 814 69 69 GLU HG2 H 2.435 0.007 1 815 69 69 GLU HG3 H 2.435 0.007 1 816 69 69 GLU C C 178.823 0.015 1 817 69 69 GLU CA C 59.744 0.060 1 818 69 69 GLU CB C 29.508 0.083 1 819 69 69 GLU CG C 36.450 0.011 1 820 69 69 GLU N N 127.149 0.090 1 821 70 70 LYS H H 8.874 0.009 1 822 70 70 LYS HA H 4.415 0.002 1 823 70 70 LYS HB2 H 2.086 0.005 2 824 70 70 LYS HB3 H 1.998 0.006 2 825 70 70 LYS HD2 H 1.851 0.005 1 826 70 70 LYS HD3 H 1.851 0.005 1 827 70 70 LYS HE2 H 3.243 0.002 1 828 70 70 LYS HE3 H 3.243 0.002 1 829 70 70 LYS HG2 H 1.505 0.009 2 830 70 70 LYS HG3 H 1.273 0.006 2 831 70 70 LYS C C 177.497 0.014 1 832 70 70 LYS CA C 58.405 0.065 1 833 70 70 LYS CB C 31.256 0.040 1 834 70 70 LYS CD C 29.778 0.013 1 835 70 70 LYS CE C 42.113 0.012 1 836 70 70 LYS CG C 23.924 0.031 1 837 70 70 LYS N N 117.199 0.047 1 838 71 71 ASN H H 8.115 0.009 1 839 71 71 ASN HA H 5.282 0.003 1 840 71 71 ASN HB2 H 3.175 0.005 2 841 71 71 ASN HB3 H 2.851 0.006 2 842 71 71 ASN HD21 H 8.492 0.004 1 843 71 71 ASN HD22 H 7.802 0.006 1 844 71 71 ASN C C 176.140 0.004 1 845 71 71 ASN CA C 53.888 0.065 1 846 71 71 ASN CB C 39.355 0.084 1 847 71 71 ASN N N 116.534 0.045 1 848 71 71 ASN ND2 N 118.740 0.061 1 849 72 72 ILE H H 7.853 0.008 1 850 72 72 ILE HA H 3.776 0.004 1 851 72 72 ILE HB H 2.114 0.003 1 852 72 72 ILE HD1 H 0.972 0.006 1 853 72 72 ILE HG12 H 1.774 0.006 2 854 72 72 ILE HG13 H 1.332 0.006 2 855 72 72 ILE HG2 H 0.956 0.004 1 856 72 72 ILE C C 178.406 0.013 1 857 72 72 ILE CA C 65.353 0.063 1 858 72 72 ILE CB C 37.387 0.074 1 859 72 72 ILE CD1 C 12.682 0.040 1 860 72 72 ILE CG1 C 29.068 0.018 1 861 72 72 ILE CG2 C 17.178 0.027 1 862 72 72 ILE N N 124.080 0.040 1 863 73 73 ASP H H 8.257 0.009 1 864 73 73 ASP HA H 4.592 0.002 1 865 73 73 ASP HB2 H 2.721 0.017 2 866 73 73 ASP HB3 H 2.757 0.007 2 867 73 73 ASP C C 179.432 0.004 1 868 73 73 ASP CA C 57.663 0.065 1 869 73 73 ASP CB C 40.297 0.050 1 870 73 73 ASP N N 120.002 0.048 1 871 74 74 LEU H H 7.687 0.007 1 872 74 74 LEU HA H 4.234 0.005 1 873 74 74 LEU HB2 H 2.154 0.008 1 874 74 74 LEU HB3 H 2.152 0.005 1 875 74 74 LEU HD1 H 1.258 0.006 2 876 74 74 LEU HD2 H 1.170 0.005 2 877 74 74 LEU HG H 2.160 0.006 1 878 74 74 LEU C C 177.948 0.007 1 879 74 74 LEU CA C 57.724 0.067 1 880 74 74 LEU CB C 43.228 0.044 1 881 74 74 LEU CD1 C 25.061 0.014 2 882 74 74 LEU CD2 C 25.596 0.024 2 883 74 74 LEU CG C 27.423 0.018 1 884 74 74 LEU N N 122.237 0.056 1 885 75 75 ALA H H 8.380 0.009 1 886 75 75 ALA HA H 3.487 0.002 1 887 75 75 ALA HB H 1.289 0.005 1 888 75 75 ALA C C 180.426 0.000 1 889 75 75 ALA CA C 55.073 0.063 1 890 75 75 ALA CB C 17.626 0.065 1 891 75 75 ALA N N 120.912 0.051 1 892 76 76 TYR H H 7.966 0.010 1 893 76 76 TYR HA H 4.334 0.011 1 894 76 76 TYR HB2 H 3.191 0.005 1 895 76 76 TYR HB3 H 3.191 0.004 1 896 76 76 TYR HD1 H 7.189 0.004 3 897 76 76 TYR HD2 H 7.189 0.004 3 898 76 76 TYR HE1 H 6.822 0.001 3 899 76 76 TYR HE2 H 6.822 0.001 3 900 76 76 TYR C C 179.275 0.002 1 901 76 76 TYR CA C 60.530 0.084 1 902 76 76 TYR CB C 37.920 0.053 1 903 76 76 TYR CD1 C 133.021 0.085 3 904 76 76 TYR CD2 C 133.021 0.085 3 905 76 76 TYR CE1 C 118.239 0.030 3 906 76 76 TYR CE2 C 118.239 0.030 3 907 76 76 TYR N N 117.768 0.061 1 908 77 77 LYS H H 8.009 0.011 1 909 77 77 LYS HA H 3.808 0.005 1 910 77 77 LYS HB2 H 1.800 0.007 2 911 77 77 LYS HB3 H 1.685 0.004 2 912 77 77 LYS HD2 H 1.535 0.002 2 913 77 77 LYS HD3 H 1.445 0.005 2 914 77 77 LYS HE2 H 2.886 0.005 1 915 77 77 LYS HE3 H 2.889 0.010 1 916 77 77 LYS HG2 H 1.185 0.003 2 917 77 77 LYS HG3 H 0.610 0.002 2 918 77 77 LYS C C 177.842 0.007 1 919 77 77 LYS CA C 59.189 0.068 1 920 77 77 LYS CB C 32.318 0.063 1 921 77 77 LYS CD C 29.700 0.036 1 922 77 77 LYS CE C 41.902 0.044 1 923 77 77 LYS CG C 24.673 0.021 1 924 77 77 LYS N N 120.946 0.046 1 925 78 78 TYR H H 7.311 0.007 1 926 78 78 TYR HA H 4.732 0.005 1 927 78 78 TYR HB2 H 3.482 0.006 2 928 78 78 TYR HB3 H 2.443 0.008 2 929 78 78 TYR HD1 H 7.311 0.006 3 930 78 78 TYR HD2 H 7.311 0.006 3 931 78 78 TYR HE1 H 6.787 0.005 3 932 78 78 TYR HE2 H 6.787 0.005 3 933 78 78 TYR C C 173.322 0.007 1 934 78 78 TYR CA C 57.582 0.069 1 935 78 78 TYR CB C 38.487 0.027 1 936 78 78 TYR CD1 C 133.163 0.065 3 937 78 78 TYR CD2 C 133.163 0.065 3 938 78 78 TYR CE1 C 117.637 0.141 3 939 78 78 TYR CE2 C 117.637 0.141 3 940 78 78 TYR N N 113.795 0.052 1 941 79 79 ASP H H 7.587 0.010 1 942 79 79 ASP HA H 4.151 0.004 1 943 79 79 ASP HB2 H 3.005 0.004 2 944 79 79 ASP HB3 H 2.484 0.001 2 945 79 79 ASP C C 175.173 0.001 1 946 79 79 ASP CA C 55.033 0.079 1 947 79 79 ASP CB C 39.590 0.043 1 948 79 79 ASP N N 118.898 0.083 1 949 80 80 ALA H H 8.084 0.007 1 950 80 80 ALA HA H 4.376 0.005 1 951 80 80 ALA HB H 0.467 0.006 1 952 80 80 ALA C C 175.431 0.019 1 953 80 80 ALA CA C 51.027 0.091 1 954 80 80 ALA CB C 17.332 0.033 1 955 80 80 ALA N N 121.000 0.045 1 956 81 81 ASN H H 8.272 0.009 1 957 81 81 ASN HA H 4.506 0.004 1 958 81 81 ASN HB2 H 2.706 0.009 2 959 81 81 ASN HB3 H 2.671 0.017 2 960 81 81 ASN HD21 H 7.441 0.004 1 961 81 81 ASN HD22 H 6.787 0.004 1 962 81 81 ASN C C 174.453 0.029 1 963 81 81 ASN CA C 54.124 0.088 1 964 81 81 ASN CB C 39.564 0.085 1 965 81 81 ASN N N 118.728 0.055 1 966 81 81 ASN ND2 N 113.708 0.050 1 967 82 82 ILE H H 7.570 0.009 1 968 82 82 ILE HA H 4.371 0.005 1 969 82 82 ILE HB H 1.696 0.003 1 970 82 82 ILE HD1 H 0.803 0.007 1 971 82 82 ILE HG12 H 1.347 0.004 2 972 82 82 ILE HG13 H 1.126 0.009 2 973 82 82 ILE HG2 H 0.815 0.003 1 974 82 82 ILE C C 175.214 0.000 1 975 82 82 ILE CA C 59.456 0.066 1 976 82 82 ILE CB C 40.648 0.055 1 977 82 82 ILE CD1 C 12.876 0.008 1 978 82 82 ILE CG1 C 27.083 0.015 1 979 82 82 ILE CG2 C 17.514 0.026 1 980 82 82 ILE N N 118.774 0.043 1 981 83 83 VAL H H 8.328 0.010 1 982 83 83 VAL HA H 4.838 0.002 1 983 83 83 VAL HB H 2.212 0.004 1 984 83 83 VAL HG1 H 1.125 0.004 2 985 83 83 VAL HG2 H 0.892 0.011 2 986 83 83 VAL C C 174.040 0.000 1 987 83 83 VAL CA C 57.949 0.045 1 988 83 83 VAL CB C 33.860 0.037 1 989 83 83 VAL CG1 C 18.720 0.014 2 990 83 83 VAL CG2 C 23.365 0.069 2 991 83 83 VAL N N 116.985 0.054 1 992 84 84 PRO HA H 5.222 0.005 1 993 84 84 PRO HB2 H 2.289 0.003 2 994 84 84 PRO HB3 H 2.735 0.005 2 995 84 84 PRO HD2 H 3.515 0.003 2 996 84 84 PRO HD3 H 3.866 0.011 2 997 84 84 PRO HG2 H 1.968 0.011 2 998 84 84 PRO HG3 H 1.841 0.008 2 999 84 84 PRO C C 176.929 0.008 1 1000 84 84 PRO CA C 63.514 0.025 1 1001 84 84 PRO CB C 34.090 0.039 1 1002 84 84 PRO CD C 50.419 0.019 1 1003 84 84 PRO CG C 24.546 0.042 1 1004 85 85 THR H H 7.445 0.009 1 1005 85 85 THR HA H 5.143 0.004 1 1006 85 85 THR HB H 4.050 0.003 1 1007 85 85 THR HG2 H 1.185 0.007 1 1008 85 85 THR C C 172.768 0.028 1 1009 85 85 THR CA C 64.394 0.059 1 1010 85 85 THR CB C 72.682 0.036 1 1011 85 85 THR CG2 C 21.454 0.042 1 1012 85 85 THR N N 118.138 0.053 1 1013 86 86 THR H H 9.306 0.011 1 1014 86 86 THR HA H 5.309 0.010 1 1015 86 86 THR HB H 3.988 0.004 1 1016 86 86 THR HG2 H 0.641 0.006 1 1017 87 86 THR C C 172.657 0.000 1 1018 86 86 THR CA C 62.716 0.056 1 1019 86 86 THR CB C 69.044 0.052 1 1020 86 86 THR CG2 C 23.636 0.047 1 1021 86 86 THR N N 126.333 0.049 1 1022 87 87 VAL H H 9.743 0.010 1 1023 87 87 VAL HA H 4.609 0.008 1 1024 87 87 VAL HB H 1.844 0.008 1 1025 87 87 VAL HG1 H 0.907 0.006 2 1026 87 87 VAL HG2 H 0.476 0.006 2 1027 87 87 VAL C C 173.878 0.017 1 1028 87 87 VAL CA C 61.014 0.033 1 1029 87 87 VAL CB C 34.534 0.044 1 1030 87 87 VAL CG1 C 21.395 0.047 2 1031 87 87 VAL CG2 C 20.880 0.021 2 1032 87 87 VAL N N 127.974 0.053 1 1033 88 88 PHE H H 9.525 0.008 1 1034 88 88 PHE HA H 4.938 0.009 1 1035 88 88 PHE HB2 H 3.473 0.012 2 1036 88 88 PHE HB3 H 2.700 0.007 2 1037 88 88 PHE HD1 H 7.204 0.010 3 1038 88 88 PHE HD2 H 7.204 0.010 3 1039 88 88 PHE HE1 H 7.079 0.008 3 1040 88 88 PHE HE2 H 7.079 0.008 3 1041 88 88 PHE HZ H 7.080 0.009 1 1042 88 88 PHE C C 174.438 0.012 1 1043 88 88 PHE CA C 56.604 0.058 1 1044 88 88 PHE CB C 39.770 0.028 1 1045 88 88 PHE CD1 C 133.030 0.103 3 1046 88 88 PHE CD2 C 133.030 0.103 3 1047 88 88 PHE CE1 C 128.954 0.052 3 1048 88 88 PHE CE2 C 128.954 0.052 3 1049 88 88 PHE N N 124.665 0.036 1 1050 89 89 LEU H H 9.710 0.010 1 1051 89 89 LEU HA H 5.293 0.006 1 1052 89 89 LEU HB2 H 2.099 0.007 2 1053 89 89 LEU HB3 H 1.243 0.008 2 1054 89 89 LEU HD1 H 0.855 0.005 2 1055 89 89 LEU HD2 H 0.720 0.004 2 1056 89 89 LEU HG H 1.504 0.005 1 1057 89 89 LEU C C 177.601 0.003 1 1058 89 89 LEU CA C 52.789 0.039 1 1059 89 89 LEU CB C 43.655 0.034 1 1060 89 89 LEU CD1 C 25.155 0.024 2 1061 89 89 LEU CD2 C 22.972 0.017 2 1062 89 89 LEU CG C 26.904 0.024 1 1063 89 89 LEU N N 125.156 0.051 1 1064 90 90 ASP H H 8.767 0.009 1 1065 90 90 ASP HA H 4.496 0.004 1 1066 90 90 ASP HB2 H 3.421 0.003 2 1067 90 90 ASP HB3 H 2.551 0.004 2 1068 90 90 ASP C C 178.225 0.013 1 1069 90 90 ASP CA C 52.533 0.060 1 1070 90 90 ASP CB C 41.839 0.045 1 1071 90 90 ASP N N 118.774 0.045 1 1072 91 91 LYS H H 9.067 0.010 1 1073 91 91 LYS HA H 3.788 0.004 1 1074 91 91 LYS HB2 H 1.751 0.005 2 1075 91 91 LYS HB3 H 1.428 0.007 2 1076 91 91 LYS HD2 H 1.700 0.012 2 1077 91 91 LYS HD3 H 1.611 0.009 2 1078 91 91 LYS HE2 H 3.014 0.000 1 1079 91 91 LYS HE3 H 3.014 0.000 1 1080 91 91 LYS HG2 H 1.479 0.016 2 1081 91 91 LYS HG3 H 1.220 0.008 2 1082 91 91 LYS C C 176.050 0.004 1 1083 91 91 LYS CA C 58.560 0.089 1 1084 91 91 LYS CB C 31.788 0.050 1 1085 91 91 LYS CD C 28.169 0.029 1 1086 91 91 LYS CE C 41.971 0.000 1 1087 91 91 LYS CG C 23.978 0.003 1 1088 91 91 LYS N N 116.312 0.041 1 1089 92 92 GLU H H 8.045 0.008 1 1090 92 92 GLU HA H 4.482 0.004 1 1091 92 92 GLU HB2 H 2.287 0.017 2 1092 92 92 GLU HB3 H 2.054 0.010 2 1093 92 92 GLU HG2 H 2.256 0.006 1 1094 92 92 GLU HG3 H 2.256 0.006 1 1095 92 92 GLU C C 176.633 0.017 1 1096 92 92 GLU CA C 56.032 0.081 1 1097 92 92 GLU CB C 30.152 0.052 1 1098 92 92 GLU CG C 36.312 0.000 1 1099 92 92 GLU N N 119.589 0.047 1 1100 93 93 GLY H H 8.274 0.010 1 1101 93 93 GLY HA2 H 4.324 0.005 2 1102 93 93 GLY HA3 H 3.635 0.002 2 1103 93 93 GLY C C 174.249 0.011 1 1104 93 93 GLY CA C 45.441 0.075 1 1105 93 93 GLY N N 107.935 0.035 1 1106 94 94 ASN H H 8.685 0.007 1 1107 94 94 ASN HA H 4.875 0.004 1 1108 94 94 ASN HB2 H 3.104 0.004 2 1109 94 94 ASN HB3 H 2.704 0.003 2 1110 94 94 ASN HD21 H 8.566 0.005 1 1111 94 94 ASN HD22 H 7.249 0.003 1 1112 94 94 ASN C C 175.574 0.000 1 1113 94 94 ASN CA C 52.691 0.087 1 1114 94 94 ASN CB C 39.196 0.073 1 1115 94 94 ASN N N 119.872 0.045 1 1116 94 94 ASN ND2 N 118.860 0.033 1 1117 95 95 LYS H H 8.964 0.011 1 1118 95 95 LYS HA H 4.166 0.003 1 1119 95 95 LYS HB2 H 2.007 0.004 2 1120 95 95 LYS HB3 H 1.928 0.006 2 1121 95 95 LYS HD2 H 1.890 0.005 2 1122 95 95 LYS HD3 H 1.834 0.008 2 1123 95 95 LYS HE2 H 3.099 0.004 2 1124 95 95 LYS HE3 H 3.003 0.004 2 1125 95 95 LYS HG2 H 1.494 0.009 2 1126 95 95 LYS HG3 H 1.257 0.004 2 1127 95 95 LYS C C 175.429 0.027 1 1128 95 95 LYS CA C 58.512 0.088 1 1129 95 95 LYS CB C 32.122 0.108 1 1130 95 95 LYS CD C 29.441 0.005 1 1131 95 95 LYS CE C 41.148 0.036 1 1132 95 95 LYS CG C 24.312 0.040 1 1133 95 95 LYS N N 123.527 0.051 1 1134 96 96 PHE H H 9.562 0.008 1 1135 96 96 PHE HA H 4.897 0.004 1 1136 96 96 PHE HB2 H 3.207 0.005 2 1137 96 96 PHE HB3 H 2.918 0.007 2 1138 96 96 PHE HD1 H 7.192 0.008 3 1139 96 96 PHE HD2 H 7.192 0.008 3 1140 96 96 PHE HE1 H 7.281 0.021 3 1141 96 96 PHE HE2 H 7.281 0.021 3 1142 96 96 PHE C C 175.012 0.026 1 1143 96 96 PHE CA C 59.257 0.051 1 1144 96 96 PHE CB C 42.503 0.050 1 1145 96 96 PHE CD1 C 132.156 0.193 3 1146 96 96 PHE CD2 C 132.156 0.193 3 1147 96 96 PHE N N 129.923 0.039 1 1148 97 97 TYR H H 8.019 0.008 1 1149 97 97 TYR HA H 4.716 0.005 1 1150 97 97 TYR HB2 H 3.053 0.005 2 1151 97 97 TYR HB3 H 2.374 0.008 2 1152 97 97 TYR HD1 H 6.964 0.004 3 1153 97 97 TYR HD2 H 6.964 0.004 3 1154 97 97 TYR HE1 H 6.851 0.005 3 1155 97 97 TYR HE2 H 6.851 0.005 3 1156 97 97 TYR C C 172.394 0.019 1 1157 97 97 TYR CA C 58.335 0.061 1 1158 97 97 TYR CB C 42.716 0.028 1 1159 97 97 TYR CD1 C 132.825 0.036 3 1160 97 97 TYR CD2 C 132.825 0.036 3 1161 97 97 TYR CE1 C 119.088 0.067 3 1162 97 97 TYR CE2 C 119.088 0.067 3 1163 97 97 TYR N N 117.999 0.061 1 1164 98 98 VAL H H 7.551 0.010 1 1165 98 98 VAL HA H 5.141 0.003 1 1166 98 98 VAL HB H 1.880 0.007 1 1167 98 98 VAL HG1 H 1.069 0.004 2 1168 98 98 VAL HG2 H 0.917 0.006 2 1169 98 98 VAL C C 173.041 0.012 1 1170 98 98 VAL CA C 60.975 0.071 1 1171 98 98 VAL CB C 34.978 0.038 1 1172 98 98 VAL CG1 C 22.013 0.017 2 1173 98 98 VAL CG2 C 21.015 0.046 2 1174 98 98 VAL N N 127.476 0.040 1 1175 99 99 HIS H H 9.370 0.011 1 1176 99 99 HIS HA H 4.767 0.007 1 1177 99 99 HIS HB2 H 3.397 0.005 2 1178 99 99 HIS HB3 H 3.175 0.004 2 1179 99 99 HIS HD2 H 6.725 0.006 1 1180 99 99 HIS HE1 H 7.959 0.000 1 1181 99 99 HIS C C 175.237 0.026 1 1182 99 99 HIS CA C 55.584 0.060 1 1183 99 99 HIS CB C 36.553 0.092 1 1184 99 99 HIS CD2 C 119.461 0.029 1 1185 99 99 HIS CE1 C 138.547 0.000 1 1186 99 99 HIS N N 125.421 0.057 1 1187 100 100 GLN H H 8.719 0.010 1 1188 100 100 GLN HA H 4.951 0.003 1 1189 100 100 GLN HB2 H 1.981 0.007 2 1190 100 100 GLN HB3 H 1.846 0.008 2 1191 100 100 GLN HE21 H 7.452 0.000 1 1192 100 100 GLN HE22 H 7.052 0.001 1 1193 100 100 GLN HG2 H 2.414 0.007 2 1194 100 100 GLN HG3 H 2.325 0.007 2 1195 100 100 GLN C C 174.491 0.000 1 1196 100 100 GLN CA C 55.665 0.048 1 1197 100 100 GLN CB C 29.930 0.109 1 1198 100 100 GLN CG C 34.299 0.055 1 1199 100 100 GLN N N 131.397 0.056 1 1200 100 100 GLN NE2 N 112.975 0.025 1 1201 101 101 GLY H H 8.347 0.010 1 1202 101 101 GLY HA2 H 4.626 0.004 2 1203 101 101 GLY HA3 H 3.644 0.005 2 1204 101 101 GLY C C 173.466 0.034 1 1205 101 101 GLY CA C 43.340 0.078 1 1206 101 101 GLY N N 110.511 0.043 1 1207 102 102 LEU H H 8.594 0.008 1 1208 102 102 LEU HA H 4.144 0.007 1 1209 102 102 LEU HB2 H 1.586 0.003 2 1210 102 102 LEU HB3 H 1.041 0.004 2 1211 102 102 LEU HD1 H 0.860 0.006 2 1212 102 102 LEU HD2 H 0.741 0.005 2 1213 102 102 LEU HG H 1.284 0.005 1 1214 102 102 LEU C C 176.436 0.008 1 1215 102 102 LEU CA C 56.517 0.069 1 1216 102 102 LEU CB C 42.929 0.040 1 1217 102 102 LEU CD1 C 23.943 0.031 2 1218 102 102 LEU CD2 C 25.469 0.008 2 1219 102 102 LEU CG C 27.073 0.041 1 1220 102 102 LEU N N 121.368 0.067 1 1221 103 103 MET H H 7.846 0.010 1 1222 103 103 MET HA H 4.552 0.006 1 1223 103 103 MET HB2 H 1.911 0.005 2 1224 103 103 MET HB3 H 1.673 0.003 2 1225 103 103 MET HE H 1.724 0.003 1 1226 103 103 MET HG2 H 2.290 0.003 2 1227 103 103 MET HG3 H 1.903 0.005 2 1228 103 103 MET C C 173.646 0.007 1 1229 103 103 MET CA C 54.878 0.062 1 1230 103 103 MET CB C 37.150 0.023 1 1231 103 103 MET CE C 17.127 0.012 1 1232 103 103 MET CG C 32.549 0.030 1 1233 103 103 MET N N 126.194 0.040 1 1234 104 104 ARG H H 8.227 0.010 1 1235 104 104 ARG HA H 4.597 0.007 1 1236 104 104 ARG HB2 H 2.067 0.008 2 1237 104 104 ARG HB3 H 1.966 0.009 2 1238 104 104 ARG HD2 H 3.174 0.016 2 1239 104 104 ARG HD3 H 3.171 0.016 2 1240 104 104 ARG HE H 7.963 0.000 1 1241 104 104 ARG HG2 H 1.815 0.005 2 1242 104 104 ARG HG3 H 1.611 0.003 2 1243 104 104 ARG C C 178.008 0.005 1 1244 104 104 ARG CA C 53.993 0.050 1 1245 104 104 ARG CB C 32.150 0.063 1 1246 104 104 ARG CD C 43.195 0.012 1 1247 104 104 ARG CG C 27.324 0.016 1 1248 104 104 ARG N N 116.709 0.044 1 1249 104 104 ARG NE N 115.974 0.000 1 1250 105 105 LYS H H 9.625 0.008 1 1251 105 105 LYS HA H 3.802 0.005 1 1252 105 105 LYS HB2 H 2.258 0.009 2 1253 105 105 LYS HB3 H 1.988 0.008 2 1254 105 105 LYS HD2 H 1.687 0.004 1 1255 105 105 LYS HD3 H 1.687 0.004 1 1256 105 105 LYS HE2 H 2.947 0.005 2 1257 105 105 LYS HE3 H 2.744 0.004 2 1258 105 105 LYS HG2 H 1.430 0.010 1 1259 105 105 LYS HG3 H 1.430 0.010 1 1260 105 105 LYS C C 176.917 0.021 1 1261 105 105 LYS CA C 60.942 0.048 1 1262 105 105 LYS CB C 33.765 0.085 1 1263 105 105 LYS CD C 30.135 0.053 1 1264 105 105 LYS CE C 41.773 0.040 1 1265 105 105 LYS CG C 24.427 0.026 1 1266 105 105 LYS N N 122.757 0.049 1 1267 106 106 ASN H H 8.880 0.008 1 1268 106 106 ASN HA H 4.580 0.006 1 1269 106 106 ASN HB2 H 2.788 0.006 1 1270 106 106 ASN HB3 H 2.788 0.006 1 1271 106 106 ASN HD21 H 7.734 0.001 1 1272 106 106 ASN HD22 H 7.162 0.004 1 1273 106 106 ASN C C 177.431 0.019 1 1274 106 106 ASN CA C 56.574 0.099 1 1275 106 106 ASN CB C 37.217 0.081 1 1276 106 106 ASN N N 114.827 0.042 1 1277 106 106 ASN ND2 N 111.331 0.019 1 1278 107 107 ASN H H 7.564 0.008 1 1279 107 107 ASN HA H 4.595 0.007 1 1280 107 107 ASN HB2 H 2.808 0.006 1 1281 107 107 ASN HB3 H 2.808 0.006 1 1282 107 107 ASN HD21 H 6.856 0.004 1 1283 107 107 ASN HD22 H 7.696 0.001 1 1284 107 107 ASN C C 177.404 0.007 1 1285 107 107 ASN CA C 55.874 0.066 1 1286 107 107 ASN CB C 39.482 0.087 1 1287 107 107 ASN N N 118.373 0.056 1 1288 107 107 ASN ND2 N 112.817 0.007 1 1289 108 108 ILE H H 7.965 0.010 1 1290 108 108 ILE HA H 3.449 0.006 1 1291 108 108 ILE HB H 2.023 0.009 1 1292 108 108 ILE HD1 H 0.817 0.005 1 1293 108 108 ILE HG12 H 1.000 0.009 2 1294 108 108 ILE HG13 H 1.801 0.014 2 1295 108 108 ILE HG2 H 0.914 0.005 1 1296 108 108 ILE C C 177.945 0.000 1 1297 108 108 ILE CA C 65.978 0.059 1 1298 108 108 ILE CB C 38.480 0.047 1 1299 108 108 ILE CD1 C 13.782 0.020 1 1300 108 108 ILE CG1 C 29.473 0.068 1 1301 108 108 ILE CG2 C 18.138 0.031 1 1302 108 108 ILE N N 120.487 0.064 1 1303 109 109 GLU H H 8.492 0.008 1 1304 109 109 GLU HA H 3.608 0.005 1 1305 109 109 GLU HB2 H 2.263 0.006 2 1306 109 109 GLU HB3 H 1.942 0.005 2 1307 109 109 GLU HG2 H 2.595 0.005 2 1308 109 109 GLU HG3 H 2.071 0.006 2 1309 109 109 GLU C C 177.949 0.010 1 1310 109 109 GLU CA C 60.386 0.053 1 1311 109 109 GLU CB C 29.388 0.053 1 1312 109 109 GLU CG C 38.191 0.033 1 1313 109 109 GLU N N 117.851 0.045 1 1314 110 110 THR H H 7.764 0.009 1 1315 110 110 THR HA H 3.917 0.005 1 1316 110 110 THR HB H 4.227 0.004 1 1317 110 110 THR HG2 H 1.205 0.008 1 1318 110 110 THR C C 176.741 0.000 1 1319 110 110 THR CA C 66.968 0.086 1 1320 110 110 THR CB C 68.738 0.049 1 1321 110 110 THR CG2 C 21.627 0.011 1 1322 110 110 THR N N 115.302 0.040 1 1323 111 111 ILE H H 7.177 0.008 1 1324 111 111 ILE HA H 3.558 0.008 1 1325 111 111 ILE HB H 1.449 0.005 1 1326 111 111 ILE HD1 H -0.152 0.004 1 1327 111 111 ILE HG12 H 1.082 0.004 2 1328 111 111 ILE HG13 H 0.573 0.004 2 1329 111 111 ILE HG2 H 0.011 0.004 1 1330 111 111 ILE C C 178.806 0.018 1 1331 111 111 ILE CA C 63.090 0.040 1 1332 111 111 ILE CB C 35.618 0.054 1 1333 111 111 ILE CD1 C 9.531 0.019 1 1334 111 111 ILE CG1 C 27.130 0.027 1 1335 111 111 ILE CG2 C 17.476 0.017 1 1336 111 111 ILE N N 121.487 0.045 1 1337 112 112 LEU H H 8.066 0.008 1 1338 112 112 LEU HA H 3.828 0.005 1 1339 112 112 LEU HB2 H 1.784 0.006 2 1340 112 112 LEU HB3 H 1.190 0.008 2 1341 112 112 LEU HD1 H 0.459 0.003 2 1342 112 112 LEU HD2 H 0.208 0.004 2 1343 112 112 LEU HG H 1.638 0.010 1 1344 112 112 LEU C C 179.745 0.001 1 1345 112 112 LEU CA C 58.158 0.049 1 1346 112 112 LEU CB C 41.086 0.036 1 1347 112 112 LEU CD1 C 21.238 0.037 2 1348 112 112 LEU CD2 C 26.640 0.028 2 1349 112 112 LEU CG C 27.042 0.000 1 1350 112 112 LEU N N 118.512 0.041 1 1351 113 113 ASN H H 8.894 0.010 1 1352 113 113 ASN HA H 4.501 0.008 1 1353 113 113 ASN HB2 H 2.995 0.005 2 1354 113 113 ASN HB3 H 2.882 0.004 2 1355 113 113 ASN HD21 H 7.180 0.004 1 1356 113 113 ASN HD22 H 7.679 0.002 1 1357 113 113 ASN C C 179.395 0.005 1 1358 113 113 ASN CA C 55.904 0.039 1 1359 113 113 ASN CB C 37.530 0.054 1 1360 113 113 ASN N N 119.392 0.037 1 1361 113 113 ASN ND2 N 111.685 0.018 1 1362 114 114 SER H H 7.874 0.008 1 1363 114 114 SER HA H 4.335 0.004 1 1364 114 114 SER HB2 H 4.055 0.006 2 1365 114 114 SER HB3 H 4.180 0.006 2 1366 114 114 SER C C 175.292 0.000 1 1367 114 114 SER CA C 61.628 0.099 1 1368 114 114 SER CB C 63.059 0.068 1 1369 114 114 SER N N 118.241 0.060 1 1370 115 115 LEU H H 7.519 0.009 1 1371 115 115 LEU HA H 3.914 0.006 1 1372 115 115 LEU HB2 H 1.662 0.006 2 1373 115 115 LEU HB3 H 1.515 0.004 2 1374 115 115 LEU HD1 H 0.639 0.005 2 1375 115 115 LEU HD2 H 0.208 0.003 2 1376 115 115 LEU HG H 1.159 0.007 1 1377 115 115 LEU C C 177.140 0.036 1 1378 115 115 LEU CA C 55.343 0.080 1 1379 115 115 LEU CB C 42.623 0.025 1 1380 115 115 LEU CD1 C 25.717 0.029 2 1381 115 115 LEU CD2 C 22.987 0.024 2 1382 115 115 LEU CG C 26.222 0.059 1 1383 115 115 LEU N N 121.333 0.072 1 1384 116 116 GLY H H 7.788 0.008 1 1385 116 116 GLY HA2 H 4.111 0.005 2 1386 116 116 GLY HA3 H 3.864 0.004 2 1387 116 116 GLY C C 174.765 0.013 1 1388 116 116 GLY CA C 45.844 0.080 1 1389 116 116 GLY N N 106.847 0.031 1 1390 117 117 VAL H H 7.837 0.008 1 1391 117 117 VAL HA H 4.105 0.003 1 1392 117 117 VAL HB H 2.032 0.003 1 1393 117 117 VAL HG1 H 1.018 0.010 2 1394 117 117 VAL HG2 H 0.999 0.010 2 1395 117 117 VAL C C 175.874 0.006 1 1396 117 117 VAL CA C 62.699 0.100 1 1397 117 117 VAL CB C 31.450 0.070 1 1398 117 117 VAL CG1 C 22.064 0.034 2 1399 117 117 VAL CG2 C 21.622 0.024 2 1400 117 117 VAL N N 120.803 0.063 1 1401 118 118 LYS H H 8.313 0.011 1 1402 118 118 LYS HA H 4.408 0.003 1 1403 118 118 LYS HB2 H 1.931 0.004 2 1404 118 118 LYS HB3 H 1.768 0.005 2 1405 118 118 LYS HD2 H 1.704 0.000 1 1406 118 118 LYS HD3 H 1.704 0.000 1 1407 118 118 LYS HE2 H 3.040 0.007 1 1408 118 118 LYS HE3 H 3.040 0.007 1 1409 118 118 LYS HG2 H 1.496 0.006 1 1410 118 118 LYS HG3 H 1.496 0.006 1 1411 118 118 LYS C C 176.593 0.021 1 1412 118 118 LYS CA C 56.124 0.094 1 1413 118 118 LYS CB C 33.562 0.064 1 1414 118 118 LYS CD C 28.800 0.000 1 1415 118 118 LYS CE C 41.874 0.000 1 1416 118 118 LYS CG C 24.877 0.000 1 1417 118 118 LYS N N 126.335 0.051 1 1418 119 119 GLU H H 8.517 0.009 1 1419 119 119 GLU HA H 4.264 0.005 1 1420 119 119 GLU HB2 H 2.076 0.006 2 1421 119 119 GLU HB3 H 2.013 0.010 2 1422 119 119 GLU HG2 H 2.315 0.004 1 1423 119 119 GLU HG3 H 2.315 0.005 1 1424 119 119 GLU C C 177.066 0.000 1 1425 119 119 GLU CA C 56.917 0.118 1 1426 119 119 GLU CB C 30.578 0.070 1 1427 119 119 GLU CG C 36.341 0.000 1 1428 119 119 GLU N N 120.927 0.055 1 1429 120 120 GLY H H 8.467 0.012 1 1430 120 120 GLY HA2 H 4.000 0.008 1 1431 120 120 GLY HA3 H 4.000 0.008 1 1432 120 120 GLY C C 173.722 0.000 1 1433 120 120 GLY CA C 45.314 0.079 1 1434 120 120 GLY N N 109.356 0.020 1 stop_ save_