data_16731 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a putative disulphide-isomerase from Bacteroides thetaiotaomicron ; _BMRB_accession_number 16731 _BMRB_flat_file_name bmr16731.str _Entry_type original _Submission_date 2010-02-17 _Accession_date 2010-02-17 _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 Bonanno J. B. . 3 Freeman J. . . 4 Bain K. T. . 5 Sauder J. M. . 6 Burley S. K. . 7 Girvin M. E. . 8 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" 735 "13C chemical shifts" 565 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-22 original author . stop_ _Original_release_date 2010-03-22 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a putative disulphide-isomerase from Bacteroides thetaiotaomicron' _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 Bonanno J. B. . 3 Freeman J. . . 4 Bain K. T. . 5 Sauder J. M. . 6 Burley S. K. . 7 Girvin M. E. . 8 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 'putative disulphide-isomerase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative disulphide-isomerase' $putative_disulphide-isomerase 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_putative_disulphide-isomerase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common putative_disulphide-isomerase _Molecular_mass 14828.232 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MSLAQADGIAFRELSFPEAL KRAEVEDKLLFVDCFTTWCG PCKRLSKVVFKDSLVADYFN RHFVNLKMDMEKGEGVELRK KYGVHAYPTLLFINSSGEVV YRLVGAEDAPELLKKVKLGV ESEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 ALA 5 GLN 6 ALA 7 ASP 8 GLY 9 ILE 10 ALA 11 PHE 12 ARG 13 GLU 14 LEU 15 SER 16 PHE 17 PRO 18 GLU 19 ALA 20 LEU 21 LYS 22 ARG 23 ALA 24 GLU 25 VAL 26 GLU 27 ASP 28 LYS 29 LEU 30 LEU 31 PHE 32 VAL 33 ASP 34 CYS 35 PHE 36 THR 37 THR 38 TRP 39 CYS 40 GLY 41 PRO 42 CYS 43 LYS 44 ARG 45 LEU 46 SER 47 LYS 48 VAL 49 VAL 50 PHE 51 LYS 52 ASP 53 SER 54 LEU 55 VAL 56 ALA 57 ASP 58 TYR 59 PHE 60 ASN 61 ARG 62 HIS 63 PHE 64 VAL 65 ASN 66 LEU 67 LYS 68 MET 69 ASP 70 MET 71 GLU 72 LYS 73 GLY 74 GLU 75 GLY 76 VAL 77 GLU 78 LEU 79 ARG 80 LYS 81 LYS 82 TYR 83 GLY 84 VAL 85 HIS 86 ALA 87 TYR 88 PRO 89 THR 90 LEU 91 LEU 92 PHE 93 ILE 94 ASN 95 SER 96 SER 97 GLY 98 GLU 99 VAL 100 VAL 101 TYR 102 ARG 103 LEU 104 VAL 105 GLY 106 ALA 107 GLU 108 ASP 109 ALA 110 PRO 111 GLU 112 LEU 113 LEU 114 LYS 115 LYS 116 VAL 117 LYS 118 LEU 119 GLY 120 VAL 121 GLU 122 SER 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 2015-01-30 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 2KUC "Solution Structure Of A Putative Disulphide-Isomerase From Bacteroides Thetaiotaomicron" 100.00 130 100.00 100.00 1.81e-89 GB AAO78175 "putative disulphide-isomerase [Bacteroides thetaiotaomicron VPI-5482]" 95.38 416 98.39 99.19 4.98e-80 GB EOR99586 "hypothetical protein C799_03468 [Bacteroides thetaiotaomicron dnLKV9]" 95.38 416 98.39 99.19 7.50e-80 REF NP_811981 "disulfide-isomerase [Bacteroides thetaiotaomicron VPI-5482]" 95.38 416 98.39 99.19 4.98e-80 REF WP_011108616 "disulfide isomerase [Bacteroides thetaiotaomicron]" 95.38 416 98.39 99.19 4.98e-80 REF WP_016269119 "hypothetical protein [Bacteroides thetaiotaomicron]" 95.38 416 98.39 99.19 7.50e-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 _Gene_mnemonic $putative_disulphide-isomerase 'Bacteroides thetaiotaomicron' 818 Bacteria . Bacteroides thetaiotaomicron BT_3069 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 $putative_disulphide-isomerase '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, 150mM NaCl, pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_disulphide-isomerase 1 mM '[U-13C; U-15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 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, 150mM NaCl, pD7.1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_disulphide-isomerase 1 mM '[U-13C; U-15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 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_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _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_ ############################# # 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_aromatic_13C_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C NOESY-HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.5 . pH pressure 1.0 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $citations $citations stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CNS $CCPN_Analysis stop_ 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 'putative disulphide-isomerase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 4 ALA H H 8.385 0.003 1 2 1 4 ALA HA H 4.344 0.003 1 3 1 4 ALA HB H 1.416 0.000 1 4 1 4 ALA C C 177.695 0.023 1 5 1 4 ALA CA C 52.678 0.112 1 6 1 4 ALA CB C 19.280 0.130 1 7 1 4 ALA N N 124.999 0.017 1 8 2 5 GLN H H 8.306 0.005 1 9 2 5 GLN HA H 4.363 0.004 1 10 2 5 GLN HB2 H 2.151 0.000 2 11 2 5 GLN HB3 H 2.038 0.000 2 12 2 5 GLN HE21 H 7.623 0.008 1 13 2 5 GLN HE22 H 6.897 0.009 1 14 2 5 GLN HG2 H 2.407 0.000 1 15 2 5 GLN HG3 H 2.407 0.000 1 16 2 5 GLN C C 175.696 0.022 1 17 2 5 GLN CA C 55.814 0.080 1 18 2 5 GLN CB C 29.739 0.122 1 19 2 5 GLN CG C 33.851 0.000 1 20 2 5 GLN N N 119.832 0.042 1 21 2 5 GLN NE2 N 112.715 0.024 1 22 3 6 ALA H H 8.361 0.006 1 23 3 6 ALA HA H 4.400 0.004 1 24 3 6 ALA HB H 1.438 0.008 1 25 3 6 ALA C C 177.119 0.009 1 26 3 6 ALA CA C 52.607 0.098 1 27 3 6 ALA CB C 19.719 0.123 1 28 3 6 ALA N N 125.721 0.028 1 29 4 7 ASP H H 8.377 0.004 1 30 4 7 ASP HA H 4.723 0.005 1 31 4 7 ASP HB2 H 2.737 0.011 2 32 4 7 ASP HB3 H 2.669 0.006 2 33 4 7 ASP C C 176.179 0.009 1 34 4 7 ASP CA C 54.059 0.107 1 35 4 7 ASP CB C 41.577 0.099 1 36 4 7 ASP N N 120.364 0.036 1 37 5 8 GLY H H 8.160 0.006 1 38 5 8 GLY HA2 H 3.899 0.011 2 39 5 8 GLY HA3 H 4.323 0.004 2 40 5 8 GLY C C 174.427 0.017 1 41 5 8 GLY CA C 45.490 0.055 1 42 5 8 GLY N N 107.100 0.033 1 43 6 9 ILE H H 7.604 0.002 1 44 6 9 ILE HA H 3.604 0.009 1 45 6 9 ILE HB H 1.056 0.005 1 46 6 9 ILE HD1 H -0.370 0.004 1 47 6 9 ILE HG12 H 1.743 0.011 2 48 6 9 ILE HG13 H 0.528 0.017 2 49 6 9 ILE HG2 H -0.220 0.005 1 50 6 9 ILE C C 175.344 0.010 1 51 6 9 ILE CA C 63.729 0.078 1 52 6 9 ILE CB C 38.692 0.084 1 53 6 9 ILE CD1 C 13.828 0.015 1 54 6 9 ILE CG1 C 29.264 0.045 1 55 6 9 ILE CG2 C 15.445 0.009 1 56 6 9 ILE N N 123.515 0.020 1 57 7 10 ALA H H 9.646 0.006 1 58 7 10 ALA HA H 4.547 0.008 1 59 7 10 ALA HB H 1.289 0.006 1 60 7 10 ALA C C 176.343 0.014 1 61 7 10 ALA CA C 50.321 0.127 1 62 7 10 ALA CB C 16.933 0.070 1 63 7 10 ALA N N 133.985 0.022 1 64 8 11 PHE H H 8.231 0.007 1 65 8 11 PHE HA H 4.440 0.009 1 66 8 11 PHE HB2 H 3.225 0.012 2 67 8 11 PHE HB3 H 2.866 0.012 2 68 8 11 PHE HD1 H 7.061 0.013 3 69 8 11 PHE HD2 H 7.061 0.013 3 70 8 11 PHE HE1 H 7.232 0.015 3 71 8 11 PHE HE2 H 7.232 0.015 3 72 8 11 PHE HZ H 7.367 0.006 1 73 8 11 PHE C C 176.946 0.012 1 74 8 11 PHE CA C 59.767 0.068 1 75 8 11 PHE CB C 39.486 0.101 1 76 8 11 PHE CD1 C 132.742 0.067 3 77 8 11 PHE CD2 C 132.742 0.067 3 78 8 11 PHE CE1 C 131.631 0.104 3 79 8 11 PHE CE2 C 131.631 0.104 3 80 8 11 PHE CZ C 129.209 0.054 1 81 8 11 PHE N N 124.487 0.035 1 82 9 12 ARG H H 9.165 0.004 1 83 9 12 ARG HA H 4.624 0.005 1 84 9 12 ARG HB2 H 1.813 0.010 2 85 9 12 ARG HB3 H 1.788 0.007 2 86 9 12 ARG HD2 H 3.416 0.006 2 87 9 12 ARG HD3 H 2.957 0.016 2 88 9 12 ARG HG2 H 2.019 0.016 2 89 9 12 ARG HG3 H 1.966 0.019 2 90 9 12 ARG C C 176.417 0.000 1 91 9 12 ARG CA C 55.251 0.146 1 92 9 12 ARG CB C 32.130 0.128 1 93 9 12 ARG CD C 43.880 0.017 1 94 9 12 ARG CG C 26.929 0.002 1 95 9 12 ARG N N 122.011 0.020 1 96 10 13 GLU HA H 4.629 0.005 1 97 10 13 GLU HB2 H 2.129 0.008 2 98 10 13 GLU HB3 H 1.958 0.002 2 99 10 13 GLU HG2 H 2.314 0.017 2 100 10 13 GLU HG3 H 2.272 0.025 2 101 10 13 GLU C C 174.930 0.012 1 102 10 13 GLU CA C 55.280 0.105 1 103 10 13 GLU CB C 28.005 0.127 1 104 10 13 GLU CG C 36.131 0.002 1 105 11 14 LEU H H 7.136 0.004 1 106 11 14 LEU HA H 4.832 0.007 1 107 11 14 LEU HB2 H 1.708 0.004 2 108 11 14 LEU HB3 H 1.382 0.010 2 109 11 14 LEU HD1 H 0.969 0.015 2 110 11 14 LEU HD2 H 0.757 0.011 2 111 11 14 LEU C C 176.076 0.014 1 112 11 14 LEU CA C 52.873 0.115 1 113 11 14 LEU CB C 48.003 0.089 1 114 11 14 LEU CD1 C 23.267 0.000 2 115 11 14 LEU CD2 C 26.408 0.033 2 116 11 14 LEU N N 123.656 0.031 1 117 12 15 SER H H 8.412 0.007 1 118 12 15 SER HA H 4.801 0.011 1 119 12 15 SER HB2 H 4.486 0.005 2 120 12 15 SER HB3 H 4.094 0.009 2 121 12 15 SER C C 174.541 0.013 1 122 12 15 SER CA C 57.387 0.118 1 123 12 15 SER CB C 64.663 0.044 1 124 12 15 SER N N 116.109 0.029 1 125 13 16 PHE H H 10.640 0.004 1 126 13 16 PHE HA H 4.282 0.007 1 127 13 16 PHE HB2 H 3.437 0.008 2 128 13 16 PHE HB3 H 2.917 0.009 2 129 13 16 PHE HD1 H 7.012 0.009 3 130 13 16 PHE HD2 H 7.012 0.009 3 131 13 16 PHE HE1 H 7.230 0.011 3 132 13 16 PHE HE2 H 7.230 0.011 3 133 13 16 PHE HZ H 7.465 0.006 1 134 13 16 PHE C C 173.972 0.000 1 135 13 16 PHE CA C 64.060 0.027 1 136 13 16 PHE CB C 37.049 0.040 1 137 13 16 PHE CD1 C 131.843 0.070 3 138 13 16 PHE CD2 C 131.843 0.070 3 139 13 16 PHE CE1 C 131.199 0.020 3 140 13 16 PHE CE2 C 131.199 0.020 3 141 13 16 PHE CZ C 129.984 0.055 1 142 13 16 PHE N N 123.518 0.027 1 143 14 17 PRO HA H 4.152 0.007 1 144 14 17 PRO HB2 H 2.413 0.003 2 145 14 17 PRO HB3 H 1.900 0.006 2 146 14 17 PRO HD2 H 4.288 0.003 2 147 14 17 PRO HD3 H 4.126 0.011 2 148 14 17 PRO HG2 H 2.262 0.003 2 149 14 17 PRO HG3 H 2.160 0.009 2 150 14 17 PRO C C 180.985 0.004 1 151 14 17 PRO CA C 66.069 0.022 1 152 14 17 PRO CB C 31.167 0.063 1 153 14 17 PRO CD C 50.168 0.024 1 154 14 17 PRO CG C 28.819 0.019 1 155 15 18 GLU H H 7.194 0.006 1 156 15 18 GLU HA H 4.082 0.009 1 157 15 18 GLU HB2 H 2.304 0.009 2 158 15 18 GLU HB3 H 2.076 0.008 2 159 15 18 GLU HG2 H 2.394 0.007 1 160 15 18 GLU HG3 H 2.394 0.007 1 161 15 18 GLU C C 179.315 0.010 1 162 15 18 GLU CA C 58.836 0.090 1 163 15 18 GLU CB C 30.709 0.087 1 164 15 18 GLU CG C 37.101 0.077 1 165 15 18 GLU N N 116.417 0.036 1 166 16 19 ALA H H 8.858 0.008 1 167 16 19 ALA HA H 3.898 0.007 1 168 16 19 ALA HB H 1.423 0.014 1 169 16 19 ALA C C 179.088 0.005 1 170 16 19 ALA CA C 55.424 0.037 1 171 16 19 ALA CB C 19.611 0.048 1 172 16 19 ALA N N 125.566 0.024 1 173 17 20 LEU H H 8.159 0.004 1 174 17 20 LEU HA H 3.815 0.017 1 175 17 20 LEU HB2 H 1.512 0.005 2 176 17 20 LEU HB3 H 1.409 0.015 2 177 17 20 LEU HD1 H 0.687 0.009 2 178 17 20 LEU HD2 H 0.678 0.011 2 179 17 20 LEU C C 179.542 0.018 1 180 17 20 LEU CA C 58.036 0.039 1 181 17 20 LEU CB C 41.739 0.085 1 182 17 20 LEU CD1 C 25.554 0.014 2 183 17 20 LEU CD2 C 24.203 0.041 2 184 17 20 LEU N N 118.951 0.017 1 185 18 21 LYS H H 7.276 0.006 1 186 18 21 LYS HA H 4.260 0.006 1 187 18 21 LYS HB2 H 2.013 0.011 2 188 18 21 LYS HB3 H 1.950 0.001 2 189 18 21 LYS HD2 H 1.795 0.003 2 190 18 21 LYS HD3 H 1.755 0.001 2 191 18 21 LYS HE2 H 2.946 0.003 1 192 18 21 LYS HE3 H 2.946 0.003 1 193 18 21 LYS HG2 H 1.569 0.003 1 194 18 21 LYS HG3 H 1.569 0.003 1 195 18 21 LYS C C 179.409 0.005 1 196 18 21 LYS CA C 58.428 0.070 1 197 18 21 LYS CB C 31.604 0.134 1 198 18 21 LYS CD C 28.441 0.001 1 199 18 21 LYS CE C 41.789 0.000 1 200 18 21 LYS CG C 24.742 0.000 1 201 18 21 LYS N N 117.891 0.038 1 202 19 22 ARG H H 8.018 0.006 1 203 19 22 ARG HA H 4.078 0.007 1 204 19 22 ARG HB2 H 2.132 0.004 2 205 19 22 ARG HB3 H 1.970 0.013 2 206 19 22 ARG HD2 H 3.276 0.007 2 207 19 22 ARG HD3 H 3.128 0.006 2 208 19 22 ARG HG2 H 1.986 0.006 2 209 19 22 ARG HG3 H 1.755 0.011 2 210 19 22 ARG C C 177.861 0.017 1 211 19 22 ARG CA C 56.953 0.076 1 212 19 22 ARG CB C 28.295 0.023 1 213 19 22 ARG CD C 41.397 0.018 1 214 19 22 ARG CG C 24.648 0.015 1 215 19 22 ARG N N 117.812 0.026 1 216 20 23 ALA H H 8.351 0.007 1 217 20 23 ALA HA H 3.873 0.011 1 218 20 23 ALA HB H 1.576 0.009 1 219 20 23 ALA C C 179.295 0.018 1 220 20 23 ALA CA C 56.226 0.076 1 221 20 23 ALA CB C 16.811 0.061 1 222 20 23 ALA N N 123.068 0.031 1 223 21 24 GLU H H 7.639 0.005 1 224 21 24 GLU HA H 4.160 0.006 1 225 21 24 GLU HB2 H 2.541 0.006 1 226 21 24 GLU HB3 H 2.541 0.006 1 227 21 24 GLU HG2 H 2.340 0.007 2 228 21 24 GLU HG3 H 2.216 0.025 2 229 21 24 GLU C C 179.649 0.026 1 230 21 24 GLU CA C 59.522 0.086 1 231 21 24 GLU CB C 30.292 0.150 1 232 21 24 GLU CG C 36.025 0.006 1 233 21 24 GLU N N 117.192 0.028 1 234 22 25 VAL H H 8.296 0.006 1 235 22 25 VAL HA H 3.823 0.004 1 236 22 25 VAL HB H 2.148 0.008 1 237 22 25 VAL HG1 H 1.166 0.010 2 238 22 25 VAL HG2 H 1.044 0.017 2 239 22 25 VAL C C 178.299 0.015 1 240 22 25 VAL CA C 65.935 0.072 1 241 22 25 VAL CB C 32.703 0.083 1 242 22 25 VAL CG1 C 22.225 0.031 2 243 22 25 VAL CG2 C 21.158 0.000 2 244 22 25 VAL N N 118.728 0.025 1 245 23 26 GLU H H 8.680 0.005 1 246 23 26 GLU HA H 4.148 0.021 1 247 23 26 GLU HB2 H 2.294 0.004 2 248 23 26 GLU HB3 H 2.107 0.012 2 249 23 26 GLU HG2 H 2.292 0.004 1 250 23 26 GLU HG3 H 2.292 0.004 1 251 23 26 GLU C C 175.460 0.020 1 252 23 26 GLU CA C 56.919 0.081 1 253 23 26 GLU CB C 29.905 0.082 1 254 23 26 GLU CG C 37.200 0.024 1 255 23 26 GLU N N 116.920 0.034 1 256 24 27 ASP H H 7.817 0.007 1 257 24 27 ASP HA H 4.484 0.008 1 258 24 27 ASP HB2 H 3.305 0.007 2 259 24 27 ASP HB3 H 2.492 0.004 2 260 24 27 ASP C C 174.404 0.011 1 261 24 27 ASP CA C 54.941 0.110 1 262 24 27 ASP CB C 39.233 0.084 1 263 24 27 ASP N N 120.252 0.021 1 264 25 28 LYS H H 8.441 0.009 1 265 25 28 LYS HA H 4.802 0.008 1 266 25 28 LYS HB2 H 2.452 0.011 2 267 25 28 LYS HB3 H 1.204 0.009 2 268 25 28 LYS HD2 H 1.417 0.007 2 269 25 28 LYS HD3 H 1.092 0.003 2 270 25 28 LYS HE2 H 2.818 0.005 1 271 25 28 LYS HE3 H 2.818 0.005 1 272 25 28 LYS HG2 H 1.386 0.014 2 273 25 28 LYS HG3 H 1.182 0.010 2 274 25 28 LYS C C 176.515 0.016 1 275 25 28 LYS CA C 55.358 0.076 1 276 25 28 LYS CB C 40.195 0.080 1 277 25 28 LYS CD C 29.632 0.030 1 278 25 28 LYS CE C 42.280 0.000 1 279 25 28 LYS CG C 26.270 0.021 1 280 25 28 LYS N N 118.504 0.031 1 281 26 29 LEU H H 8.242 0.007 1 282 26 29 LEU HA H 4.700 0.008 1 283 26 29 LEU HB2 H 2.126 0.016 2 284 26 29 LEU HB3 H 1.447 0.009 2 285 26 29 LEU HD1 H 1.026 0.009 2 286 26 29 LEU HD2 H 0.940 0.008 2 287 26 29 LEU HG H 1.977 0.015 1 288 26 29 LEU C C 175.942 0.011 1 289 26 29 LEU CA C 54.610 0.092 1 290 26 29 LEU CB C 43.219 0.086 1 291 26 29 LEU CD1 C 26.930 0.021 2 292 26 29 LEU CD2 C 23.338 0.000 2 293 26 29 LEU CG C 27.330 0.032 1 294 26 29 LEU N N 117.140 0.021 1 295 27 30 LEU H H 9.309 0.003 1 296 27 30 LEU HA H 4.965 0.007 1 297 27 30 LEU HB2 H 1.844 0.008 2 298 27 30 LEU HB3 H 1.058 0.009 2 299 27 30 LEU HD1 H 0.765 0.008 2 300 27 30 LEU HD2 H 0.496 0.008 2 301 27 30 LEU HG H 1.324 0.009 1 302 27 30 LEU C C 175.109 0.013 1 303 27 30 LEU CA C 54.070 0.043 1 304 27 30 LEU CB C 44.159 0.057 1 305 27 30 LEU CD1 C 25.587 0.023 2 306 27 30 LEU CD2 C 28.027 0.020 2 307 27 30 LEU CG C 27.481 0.000 1 308 27 30 LEU N N 121.968 0.019 1 309 28 31 PHE H H 9.153 0.005 1 310 28 31 PHE HA H 5.216 0.012 1 311 28 31 PHE HB2 H 3.254 0.010 2 312 28 31 PHE HB3 H 2.458 0.007 2 313 28 31 PHE HD1 H 7.073 0.011 3 314 28 31 PHE HD2 H 7.073 0.011 3 315 28 31 PHE HE1 H 6.860 0.010 3 316 28 31 PHE HE2 H 6.860 0.010 3 317 28 31 PHE HZ H 7.149 0.007 1 318 28 31 PHE C C 173.174 0.009 1 319 28 31 PHE CA C 54.102 0.104 1 320 28 31 PHE CB C 39.468 0.046 1 321 28 31 PHE CD1 C 133.964 0.049 3 322 28 31 PHE CD2 C 133.964 0.049 3 323 28 31 PHE CE1 C 129.362 0.021 3 324 28 31 PHE CE2 C 129.362 0.021 3 325 28 31 PHE CZ C 127.971 0.051 1 326 28 31 PHE N N 128.227 0.025 1 327 29 32 VAL H H 8.674 0.005 1 328 29 32 VAL HA H 4.434 0.009 1 329 29 32 VAL HB H 1.676 0.009 1 330 29 32 VAL HG1 H 0.664 0.013 2 331 29 32 VAL HG2 H 0.740 0.013 2 332 29 32 VAL C C 174.139 0.013 1 333 29 32 VAL CA C 59.777 0.045 1 334 29 32 VAL CB C 34.075 0.027 1 335 29 32 VAL CG1 C 23.264 0.000 2 336 29 32 VAL CG2 C 21.875 0.031 2 337 29 32 VAL N N 126.405 0.035 1 338 30 33 ASP H H 8.231 0.011 1 339 30 33 ASP HA H 4.685 0.010 1 340 30 33 ASP HB2 H 2.661 0.024 1 341 30 33 ASP HB3 H 2.661 0.024 1 342 30 33 ASP C C 175.065 0.016 1 343 30 33 ASP CA C 52.890 0.112 1 344 30 33 ASP CB C 41.033 0.006 1 345 30 33 ASP N N 126.084 0.117 1 346 31 34 CYS H H 8.520 0.018 1 347 31 34 CYS HA H 5.014 0.007 1 348 31 34 CYS HB2 H 3.739 0.005 2 349 31 34 CYS HB3 H 2.896 0.012 2 350 31 34 CYS C C 174.134 0.014 1 351 31 34 CYS CA C 59.117 0.061 1 352 31 34 CYS CB C 28.066 0.094 1 353 31 34 CYS N N 125.416 0.088 1 354 32 35 PHE H H 8.317 0.011 1 355 32 35 PHE HA H 5.471 0.006 1 356 32 35 PHE HB2 H 3.006 0.006 1 357 32 35 PHE HB3 H 3.006 0.006 1 358 32 35 PHE HD1 H 6.846 0.013 3 359 32 35 PHE HD2 H 6.846 0.013 3 360 32 35 PHE HE1 H 6.922 0.013 3 361 32 35 PHE HE2 H 6.922 0.013 3 362 32 35 PHE HZ H 7.222 0.009 1 363 32 35 PHE C C 172.874 0.035 1 364 32 35 PHE CA C 54.844 0.101 1 365 32 35 PHE CB C 44.343 0.065 1 366 32 35 PHE CD1 C 132.200 0.028 3 367 32 35 PHE CD2 C 132.200 0.028 3 368 32 35 PHE CE1 C 130.964 0.032 3 369 32 35 PHE CE2 C 130.964 0.032 3 370 32 35 PHE CZ C 130.063 0.014 1 371 32 35 PHE N N 122.848 0.039 1 372 33 36 THR H H 6.718 0.004 1 373 33 36 THR HA H 4.154 0.004 1 374 33 36 THR HB H 3.285 0.009 1 375 33 36 THR HG2 H -0.098 0.004 1 376 33 36 THR C C 176.508 0.011 1 377 33 36 THR CA C 58.641 0.083 1 378 33 36 THR CB C 72.555 0.158 1 379 33 36 THR CG2 C 21.187 0.011 1 380 33 36 THR N N 105.351 0.037 1 381 34 37 THR H H 9.677 0.011 1 382 34 37 THR HA H 4.015 0.007 1 383 34 37 THR HB H 4.391 0.004 1 384 34 37 THR HG2 H 1.439 0.005 1 385 34 37 THR C C 174.988 0.016 1 386 34 37 THR CA C 64.350 0.070 1 387 34 37 THR CB C 69.323 0.122 1 388 34 37 THR CG2 C 22.107 0.012 1 389 34 37 THR N N 113.346 0.038 1 390 35 38 TRP H H 6.590 0.004 1 391 35 38 TRP HA H 4.753 0.003 1 392 35 38 TRP HB2 H 3.654 0.005 2 393 35 38 TRP HB3 H 3.168 0.006 2 394 35 38 TRP HD1 H 7.337 0.013 1 395 35 38 TRP HE1 H 11.759 0.000 1 396 35 38 TRP HE3 H 7.437 0.017 1 397 35 38 TRP HH2 H 7.335 0.021 1 398 35 38 TRP HZ2 H 7.620 0.004 1 399 35 38 TRP HZ3 H 7.507 0.006 1 400 35 38 TRP C C 176.280 0.018 1 401 35 38 TRP CA C 53.764 0.102 1 402 35 38 TRP CB C 29.940 0.094 1 403 35 38 TRP CD1 C 129.234 0.033 1 404 35 38 TRP CE3 C 121.818 0.128 1 405 35 38 TRP CH2 C 122.198 0.070 1 406 35 38 TRP CZ2 C 115.067 0.038 1 407 35 38 TRP CZ3 C 125.418 0.085 1 408 35 38 TRP N N 114.396 0.038 1 409 35 38 TRP NE1 N 135.063 0.000 1 410 36 39 CYS H H 6.156 0.004 1 411 36 39 CYS HA H 4.405 0.010 1 412 36 39 CYS HB2 H 2.239 0.009 2 413 36 39 CYS HB3 H 1.716 0.013 2 414 36 39 CYS C C 176.286 0.000 1 415 36 39 CYS CA C 59.640 0.064 1 416 36 39 CYS CB C 27.178 0.030 1 417 36 39 CYS N N 124.159 0.137 1 418 37 40 GLY HA2 H 3.957 0.004 2 419 37 40 GLY HA3 H 4.299 0.004 2 420 37 40 GLY CA C 48.980 0.040 1 421 38 41 PRO HA H 4.313 0.013 1 422 38 41 PRO HB2 H 2.447 0.008 2 423 38 41 PRO HB3 H 1.853 0.003 2 424 38 41 PRO HD2 H 4.776 0.009 2 425 38 41 PRO HD3 H 3.734 0.008 2 426 38 41 PRO HG2 H 2.317 0.005 2 427 38 41 PRO HG3 H 2.056 0.004 2 428 38 41 PRO C C 178.519 0.000 1 429 38 41 PRO CA C 65.958 0.053 1 430 38 41 PRO CB C 32.665 0.020 1 431 38 41 PRO CD C 51.671 0.027 1 432 38 41 PRO CG C 28.025 0.029 1 433 39 42 CYS H H 8.052 0.021 1 434 39 42 CYS HA H 4.018 0.009 1 435 39 42 CYS HB2 H 3.381 0.026 2 436 39 42 CYS HB3 H 3.151 0.015 2 437 39 42 CYS C C 177.068 0.028 1 438 39 42 CYS CA C 64.369 0.066 1 439 39 42 CYS CB C 28.234 0.139 1 440 39 42 CYS N N 116.649 0.188 1 441 40 43 LYS H H 7.718 0.005 1 442 40 43 LYS HA H 4.050 0.006 1 443 40 43 LYS HB2 H 2.027 0.001 2 444 40 43 LYS HB3 H 1.876 0.002 2 445 40 43 LYS HD2 H 1.675 0.003 1 446 40 43 LYS HD3 H 1.675 0.003 1 447 40 43 LYS HE2 H 2.963 0.004 1 448 40 43 LYS HE3 H 2.963 0.004 1 449 40 43 LYS HG2 H 1.559 0.012 2 450 40 43 LYS HG3 H 1.398 0.005 2 451 40 43 LYS C C 178.441 0.014 1 452 40 43 LYS CA C 59.188 0.142 1 453 40 43 LYS CB C 32.120 0.121 1 454 40 43 LYS CD C 29.589 0.000 1 455 40 43 LYS CE C 41.984 0.000 1 456 40 43 LYS CG C 25.477 0.004 1 457 40 43 LYS N N 120.987 0.044 1 458 41 44 ARG H H 7.570 0.009 1 459 41 44 ARG HA H 4.074 0.008 1 460 41 44 ARG HB2 H 1.917 0.013 2 461 41 44 ARG HB3 H 1.831 0.001 2 462 41 44 ARG HD2 H 3.222 0.014 2 463 41 44 ARG HD3 H 3.150 0.017 2 464 41 44 ARG HG2 H 1.665 0.013 2 465 41 44 ARG HG3 H 1.527 0.011 2 466 41 44 ARG C C 179.407 0.016 1 467 41 44 ARG CA C 59.412 0.084 1 468 41 44 ARG CB C 29.656 0.109 1 469 41 44 ARG CD C 43.331 0.026 1 470 41 44 ARG CG C 27.843 0.003 1 471 41 44 ARG N N 119.616 0.031 1 472 42 45 LEU H H 7.678 0.011 1 473 42 45 LEU HA H 3.684 0.007 1 474 42 45 LEU HB2 H 1.586 0.006 2 475 42 45 LEU HB3 H 0.638 0.011 2 476 42 45 LEU HD1 H 0.903 0.013 2 477 42 45 LEU HD2 H 0.807 0.007 2 478 42 45 LEU HG H 1.342 0.006 1 479 42 45 LEU C C 177.090 0.015 1 480 42 45 LEU CA C 58.137 0.131 1 481 42 45 LEU CB C 40.934 0.060 1 482 42 45 LEU CD1 C 26.516 0.036 2 483 42 45 LEU CD2 C 24.568 0.044 2 484 42 45 LEU CG C 26.433 0.000 1 485 42 45 LEU N N 118.941 0.119 1 486 43 46 SER H H 7.574 0.006 1 487 43 46 SER HA H 4.100 0.009 1 488 43 46 SER HB2 H 3.870 0.004 2 489 43 46 SER HB3 H 3.782 0.006 2 490 43 46 SER C C 176.295 0.013 1 491 43 46 SER CA C 61.632 0.125 1 492 43 46 SER CB C 63.156 0.076 1 493 43 46 SER N N 110.296 0.021 1 494 44 47 LYS H H 8.296 0.008 1 495 44 47 LYS HA H 4.255 0.005 1 496 44 47 LYS HB2 H 1.883 0.007 1 497 44 47 LYS HB3 H 1.883 0.007 1 498 44 47 LYS HD2 H 1.639 0.012 1 499 44 47 LYS HD3 H 1.639 0.012 1 500 44 47 LYS HE2 H 2.961 0.000 1 501 44 47 LYS HE3 H 2.961 0.000 1 502 44 47 LYS HG2 H 1.585 0.020 2 503 44 47 LYS HG3 H 1.436 0.016 2 504 44 47 LYS C C 176.860 0.013 1 505 44 47 LYS CA C 57.776 0.103 1 506 44 47 LYS CB C 33.740 0.148 1 507 44 47 LYS CD C 28.913 0.000 1 508 44 47 LYS CE C 41.883 0.000 1 509 44 47 LYS CG C 25.521 0.004 1 510 44 47 LYS N N 116.121 0.030 1 511 45 48 VAL H H 7.742 0.004 1 512 45 48 VAL HA H 4.205 0.005 1 513 45 48 VAL HB H 2.318 0.010 1 514 45 48 VAL HG1 H 0.973 0.011 1 515 45 48 VAL HG2 H 0.973 0.011 1 516 45 48 VAL C C 177.969 0.015 1 517 45 48 VAL CA C 64.502 0.095 1 518 45 48 VAL CB C 34.039 0.054 1 519 45 48 VAL CG1 C 21.667 0.000 2 520 45 48 VAL CG2 C 21.042 0.000 2 521 45 48 VAL N N 115.752 0.040 1 522 46 49 VAL H H 7.555 0.006 1 523 46 49 VAL HA H 3.699 0.009 1 524 46 49 VAL HB H 2.156 0.011 1 525 46 49 VAL HG1 H 1.199 0.011 2 526 46 49 VAL HG2 H 1.048 0.009 2 527 46 49 VAL C C 178.106 0.023 1 528 46 49 VAL CA C 68.247 0.041 1 529 46 49 VAL CB C 31.822 0.101 1 530 46 49 VAL CG1 C 22.152 0.054 2 531 46 49 VAL CG2 C 21.912 0.051 2 532 46 49 VAL N N 122.587 0.029 1 533 47 50 PHE H H 8.994 0.006 1 534 47 50 PHE HA H 4.596 0.006 1 535 47 50 PHE HB2 H 3.461 0.008 1 536 47 50 PHE HB3 H 3.461 0.008 1 537 47 50 PHE HD1 H 7.066 0.012 3 538 47 50 PHE HD2 H 7.066 0.012 3 539 47 50 PHE HE1 H 7.263 0.017 3 540 47 50 PHE HE2 H 7.263 0.017 3 541 47 50 PHE HZ H 6.841 0.013 1 542 47 50 PHE C C 174.983 0.017 1 543 47 50 PHE CA C 54.665 0.079 1 544 47 50 PHE CB C 36.836 0.087 1 545 47 50 PHE CD1 C 129.797 0.043 3 546 47 50 PHE CD2 C 129.797 0.043 3 547 47 50 PHE CE1 C 131.144 0.048 3 548 47 50 PHE CE2 C 131.144 0.048 3 549 47 50 PHE CZ C 129.614 0.054 1 550 47 50 PHE N N 113.970 0.039 1 551 48 51 LYS H H 6.851 0.006 1 552 48 51 LYS HA H 4.359 0.006 1 553 48 51 LYS HB2 H 2.084 0.009 2 554 48 51 LYS HB3 H 1.694 0.006 2 555 48 51 LYS HD2 H 1.693 0.003 2 556 48 51 LYS HD3 H 1.661 0.000 2 557 48 51 LYS HE2 H 3.124 0.000 2 558 48 51 LYS HE3 H 2.949 0.000 2 559 48 51 LYS HG2 H 1.503 0.017 2 560 48 51 LYS HG3 H 1.303 0.006 2 561 48 51 LYS C C 176.551 0.016 1 562 48 51 LYS CA C 54.809 0.098 1 563 48 51 LYS CB C 32.346 0.072 1 564 48 51 LYS CD C 28.482 0.000 1 565 48 51 LYS CE C 42.230 0.002 1 566 48 51 LYS CG C 25.133 0.000 1 567 48 51 LYS N N 112.051 0.031 1 568 49 52 ASP H H 7.582 0.008 1 569 49 52 ASP HA H 4.523 0.009 1 570 49 52 ASP HB2 H 3.010 0.012 2 571 49 52 ASP HB3 H 2.800 0.006 2 572 49 52 ASP C C 177.432 0.013 1 573 49 52 ASP CA C 55.187 0.074 1 574 49 52 ASP CB C 44.140 0.071 1 575 49 52 ASP N N 123.420 0.032 1 576 50 53 SER H H 8.901 0.007 1 577 50 53 SER HA H 4.111 0.007 1 578 50 53 SER HB2 H 3.996 0.010 2 579 50 53 SER HB3 H 3.955 0.000 2 580 50 53 SER C C 176.265 0.000 1 581 50 53 SER CA C 62.330 0.068 1 582 50 53 SER CB C 63.247 0.214 1 583 50 53 SER N N 122.231 0.030 1 584 51 54 LEU H H 8.084 0.004 1 585 51 54 LEU HA H 4.318 0.007 1 586 51 54 LEU HB2 H 2.041 0.008 2 587 51 54 LEU HB3 H 1.463 0.006 2 588 51 54 LEU HD1 H 1.002 0.014 2 589 51 54 LEU HD2 H 0.928 0.002 2 590 51 54 LEU HG H 1.785 0.010 1 591 51 54 LEU C C 180.801 0.021 1 592 51 54 LEU CA C 58.180 0.109 1 593 51 54 LEU CB C 41.319 0.099 1 594 51 54 LEU CD1 C 25.235 0.110 2 595 51 54 LEU CD2 C 23.484 0.000 2 596 51 54 LEU CG C 27.706 0.000 1 597 51 54 LEU N N 122.932 0.026 1 598 52 55 VAL H H 8.262 0.010 1 599 52 55 VAL HA H 3.769 0.010 1 600 52 55 VAL HB H 2.436 0.011 1 601 52 55 VAL HG1 H 1.192 0.009 2 602 52 55 VAL HG2 H 0.724 0.013 2 603 52 55 VAL C C 177.493 0.019 1 604 52 55 VAL CA C 66.750 0.034 1 605 52 55 VAL CB C 32.671 0.070 1 606 52 55 VAL CG1 C 24.740 0.065 2 607 52 55 VAL CG2 C 22.323 0.033 2 608 52 55 VAL N N 122.016 0.076 1 609 53 56 ALA H H 8.932 0.007 1 610 53 56 ALA HA H 3.759 0.010 1 611 53 56 ALA HB H 1.245 0.011 1 612 53 56 ALA C C 178.718 0.011 1 613 53 56 ALA CA C 55.892 0.100 1 614 53 56 ALA CB C 17.749 0.055 1 615 53 56 ALA N N 120.623 0.021 1 616 54 57 ASP H H 8.019 0.005 1 617 54 57 ASP HA H 4.356 0.008 1 618 54 57 ASP HB2 H 2.953 0.010 2 619 54 57 ASP HB3 H 2.694 0.013 2 620 54 57 ASP C C 178.131 0.013 1 621 54 57 ASP CA C 57.790 0.083 1 622 54 57 ASP CB C 42.172 0.038 1 623 54 57 ASP N N 115.211 0.021 1 624 55 58 TYR H H 7.682 0.009 1 625 55 58 TYR HA H 4.105 0.006 1 626 55 58 TYR HB2 H 3.364 0.011 2 627 55 58 TYR HB3 H 3.244 0.004 2 628 55 58 TYR HD1 H 6.894 0.007 3 629 55 58 TYR HD2 H 6.894 0.007 3 630 55 58 TYR HE1 H 6.338 0.009 3 631 55 58 TYR HE2 H 6.338 0.009 3 632 55 58 TYR C C 178.703 0.014 1 633 55 58 TYR CA C 62.804 0.036 1 634 55 58 TYR CB C 39.495 0.089 1 635 55 58 TYR CD1 C 132.893 0.034 3 636 55 58 TYR CD2 C 132.893 0.034 3 637 55 58 TYR CE1 C 118.258 0.048 3 638 55 58 TYR CE2 C 118.258 0.048 3 639 55 58 TYR N N 118.139 0.029 1 640 56 59 PHE H H 9.313 0.008 1 641 56 59 PHE HA H 4.288 0.006 1 642 56 59 PHE HB2 H 3.147 0.012 2 643 56 59 PHE HB3 H 3.056 0.004 2 644 56 59 PHE HD1 H 7.650 0.009 3 645 56 59 PHE HD2 H 7.650 0.009 3 646 56 59 PHE HE1 H 6.090 0.007 3 647 56 59 PHE HE2 H 6.090 0.007 3 648 56 59 PHE HZ H 6.947 0.012 1 649 56 59 PHE C C 179.415 0.017 1 650 56 59 PHE CA C 61.049 0.032 1 651 56 59 PHE CB C 38.436 0.082 1 652 56 59 PHE CD1 C 133.593 0.032 3 653 56 59 PHE CD2 C 133.593 0.032 3 654 56 59 PHE CE1 C 130.186 0.048 3 655 56 59 PHE CE2 C 130.186 0.048 3 656 56 59 PHE CZ C 128.183 0.074 1 657 56 59 PHE N N 120.031 0.048 1 658 57 60 ASN H H 8.985 0.009 1 659 57 60 ASN HA H 4.565 0.011 1 660 57 60 ASN HB2 H 3.035 0.007 2 661 57 60 ASN HB3 H 2.760 0.015 2 662 57 60 ASN HD21 H 7.435 0.004 1 663 57 60 ASN HD22 H 6.695 0.004 1 664 57 60 ASN C C 178.251 0.014 1 665 57 60 ASN CA C 55.265 0.073 1 666 57 60 ASN CB C 37.301 0.130 1 667 57 60 ASN N N 116.596 0.078 1 668 57 60 ASN ND2 N 108.449 0.033 1 669 58 61 ARG H H 7.378 0.007 1 670 58 61 ARG HA H 4.112 0.009 1 671 58 61 ARG HB2 H 1.547 0.006 2 672 58 61 ARG HB3 H 1.260 0.012 2 673 58 61 ARG HD2 H 2.967 0.014 2 674 58 61 ARG HD3 H 2.930 0.019 2 675 58 61 ARG HG2 H 1.311 0.013 2 676 58 61 ARG HG3 H 0.979 0.019 2 677 58 61 ARG C C 177.673 0.016 1 678 58 61 ARG CA C 58.137 0.099 1 679 58 61 ARG CB C 30.936 0.068 1 680 58 61 ARG CD C 43.094 0.031 1 681 58 61 ARG CG C 27.766 0.011 1 682 58 61 ARG N N 118.818 0.082 1 683 59 62 HIS H H 7.043 0.008 1 684 59 62 HIS HA H 4.242 0.004 1 685 59 62 HIS HB2 H 1.171 0.009 2 686 59 62 HIS HB3 H 1.985 0.008 2 687 59 62 HIS HD2 H 5.837 0.015 1 688 59 62 HIS HE1 H 7.722 0.007 1 689 59 62 HIS C C 174.825 0.035 1 690 59 62 HIS CA C 58.538 0.114 1 691 59 62 HIS CB C 29.961 0.114 1 692 59 62 HIS CD2 C 122.359 0.026 1 693 59 62 HIS CE1 C 137.129 0.062 1 694 59 62 HIS N N 112.785 0.090 1 695 60 63 PHE H H 7.717 0.008 1 696 60 63 PHE HA H 6.048 0.006 1 697 60 63 PHE HB2 H 3.467 0.012 2 698 60 63 PHE HB3 H 3.274 0.010 2 699 60 63 PHE HD1 H 7.268 0.010 3 700 60 63 PHE HD2 H 7.268 0.010 3 701 60 63 PHE HE1 H 6.709 0.008 3 702 60 63 PHE HE2 H 6.709 0.008 3 703 60 63 PHE HZ H 6.401 0.028 1 704 60 63 PHE C C 177.496 0.014 1 705 60 63 PHE CA C 54.881 0.072 1 706 60 63 PHE CB C 41.690 0.086 1 707 60 63 PHE CD1 C 133.033 0.055 3 708 60 63 PHE CD2 C 133.033 0.055 3 709 60 63 PHE CE1 C 129.671 0.015 3 710 60 63 PHE CE2 C 129.671 0.015 3 711 60 63 PHE CZ C 130.003 0.054 1 712 60 63 PHE N N 115.172 0.052 1 713 61 64 VAL H H 8.744 0.005 1 714 61 64 VAL HA H 3.892 0.009 1 715 61 64 VAL HB H 2.020 0.008 1 716 61 64 VAL HG1 H 0.789 0.010 2 717 61 64 VAL HG2 H 0.786 0.011 2 718 61 64 VAL C C 174.101 0.033 1 719 61 64 VAL CA C 63.256 0.061 1 720 61 64 VAL CB C 32.373 0.122 1 721 61 64 VAL CG1 C 20.427 0.123 2 722 61 64 VAL CG2 C 20.238 0.066 2 723 61 64 VAL N N 123.124 0.020 1 724 62 65 ASN H H 7.896 0.008 1 725 62 65 ASN HA H 5.538 0.006 1 726 62 65 ASN HB2 H 2.677 0.012 2 727 62 65 ASN HB3 H 2.032 0.011 2 728 62 65 ASN HD21 H 6.676 0.008 1 729 62 65 ASN HD22 H 6.216 0.010 1 730 62 65 ASN C C 172.909 0.015 1 731 62 65 ASN CA C 55.518 0.065 1 732 62 65 ASN CB C 41.019 0.086 1 733 62 65 ASN N N 126.183 0.039 1 734 62 65 ASN ND2 N 111.040 0.053 1 735 63 66 LEU H H 9.809 0.008 1 736 63 66 LEU HA H 5.106 0.010 1 737 63 66 LEU HB2 H 1.905 0.006 2 738 63 66 LEU HB3 H 1.409 0.009 2 739 63 66 LEU HD1 H 1.108 0.008 2 740 63 66 LEU HD2 H 0.956 0.009 2 741 63 66 LEU HG H 1.738 0.006 1 742 63 66 LEU C C 173.938 0.025 1 743 63 66 LEU CA C 53.992 0.036 1 744 63 66 LEU CB C 48.614 0.044 1 745 63 66 LEU CD1 C 24.712 0.012 2 746 63 66 LEU CD2 C 25.698 0.038 2 747 63 66 LEU CG C 27.728 0.054 1 748 63 66 LEU N N 127.866 0.070 1 749 64 67 LYS H H 8.840 0.009 1 750 64 67 LYS HA H 4.825 0.006 1 751 64 67 LYS HB2 H 1.235 0.007 1 752 64 67 LYS HB3 H 1.235 0.007 1 753 64 67 LYS HD2 H 0.851 0.012 2 754 64 67 LYS HD3 H 0.840 0.018 2 755 64 67 LYS HE2 H 2.266 0.003 1 756 64 67 LYS HE3 H 2.266 0.003 1 757 64 67 LYS HG2 H 0.909 0.013 1 758 64 67 LYS HG3 H 0.909 0.013 1 759 64 67 LYS C C 175.566 0.020 1 760 64 67 LYS CA C 54.830 0.063 1 761 64 67 LYS CB C 34.536 0.057 1 762 64 67 LYS CD C 29.096 0.022 1 763 64 67 LYS CE C 41.490 0.019 1 764 64 67 LYS CG C 24.290 0.000 1 765 64 67 LYS N N 123.413 0.070 1 766 65 68 MET H H 9.035 0.006 1 767 65 68 MET HA H 4.800 0.005 1 768 65 68 MET HB2 H 1.798 0.005 2 769 65 68 MET HB3 H 1.497 0.009 2 770 65 68 MET HE H 2.102 0.007 1 771 65 68 MET HG2 H 2.231 0.012 2 772 65 68 MET HG3 H 2.225 0.015 2 773 65 68 MET C C 171.544 0.017 1 774 65 68 MET CA C 53.991 0.110 1 775 65 68 MET CB C 35.748 0.040 1 776 65 68 MET CE C 16.723 0.009 1 777 65 68 MET CG C 32.627 0.000 1 778 65 68 MET N N 122.908 0.018 1 779 66 69 ASP H H 8.032 0.005 1 780 66 69 ASP HA H 3.162 0.010 1 781 66 69 ASP HB2 H 2.636 0.011 2 782 66 69 ASP HB3 H 2.063 0.007 2 783 66 69 ASP C C 178.487 0.023 1 784 66 69 ASP CA C 52.176 0.117 1 785 66 69 ASP CB C 40.544 0.091 1 786 66 69 ASP N N 128.419 0.020 1 787 67 70 MET H H 8.251 0.007 1 788 67 70 MET HA H 4.159 0.007 1 789 67 70 MET HB2 H 1.573 0.009 2 790 67 70 MET HB3 H 2.079 0.007 2 791 67 70 MET HE H 2.036 0.005 1 792 67 70 MET HG2 H 2.651 0.008 1 793 67 70 MET HG3 H 2.651 0.008 1 794 67 70 MET C C 175.626 0.010 1 795 67 70 MET CA C 55.158 0.105 1 796 67 70 MET CB C 34.347 0.076 1 797 67 70 MET CE C 19.952 0.027 1 798 67 70 MET CG C 34.359 0.039 1 799 67 70 MET N N 123.380 0.026 1 800 68 71 GLU H H 8.690 0.005 1 801 68 71 GLU HA H 4.324 0.004 1 802 68 71 GLU HB2 H 2.302 0.008 2 803 68 71 GLU HB3 H 1.821 0.007 2 804 68 71 GLU HG2 H 2.171 0.007 2 805 68 71 GLU HG3 H 2.064 0.015 2 806 68 71 GLU C C 176.044 0.026 1 807 68 71 GLU CA C 54.905 0.071 1 808 68 71 GLU CB C 31.039 0.143 1 809 68 71 GLU CG C 37.168 0.018 1 810 68 71 GLU N N 114.225 0.018 1 811 69 72 LYS H H 7.398 0.004 1 812 69 72 LYS HA H 4.709 0.008 1 813 69 72 LYS HB2 H 1.840 0.008 2 814 69 72 LYS HB3 H 1.566 0.013 2 815 69 72 LYS HD2 H 1.702 0.000 1 816 69 72 LYS HD3 H 1.702 0.000 1 817 69 72 LYS HE2 H 3.051 0.011 2 818 69 72 LYS HE3 H 3.027 0.008 2 819 69 72 LYS HG2 H 1.308 0.008 1 820 69 72 LYS HG3 H 1.308 0.008 1 821 69 72 LYS C C 175.929 0.000 1 822 69 72 LYS CA C 55.073 0.106 1 823 69 72 LYS CB C 37.161 0.067 1 824 69 72 LYS CD C 29.309 0.000 1 825 69 72 LYS CE C 41.810 0.000 1 826 69 72 LYS CG C 24.741 0.000 1 827 69 72 LYS N N 119.808 0.044 1 828 70 73 GLY HA2 H 4.050 0.005 2 829 70 73 GLY HA3 H 3.854 0.005 2 830 70 73 GLY CA C 46.696 0.048 1 831 71 74 GLU HA H 4.260 0.005 1 832 71 74 GLU HB2 H 2.258 0.007 2 833 71 74 GLU HB3 H 2.085 0.007 2 834 71 74 GLU HG2 H 2.412 0.009 1 835 71 74 GLU HG3 H 2.412 0.009 1 836 71 74 GLU C C 177.615 0.021 1 837 71 74 GLU CA C 58.519 0.088 1 838 71 74 GLU CB C 30.141 0.123 1 839 71 74 GLU CG C 36.792 0.010 1 840 72 75 GLY H H 8.659 0.005 1 841 72 75 GLY HA2 H 4.576 0.008 2 842 72 75 GLY HA3 H 3.588 0.007 2 843 72 75 GLY C C 174.812 0.017 1 844 72 75 GLY CA C 47.547 0.044 1 845 72 75 GLY N N 108.995 0.024 1 846 73 76 VAL H H 6.949 0.005 1 847 73 76 VAL HA H 3.637 0.007 1 848 73 76 VAL HB H 2.036 0.005 1 849 73 76 VAL HG1 H 0.952 0.010 2 850 73 76 VAL HG2 H 0.829 0.007 2 851 73 76 VAL C C 178.737 0.016 1 852 73 76 VAL CA C 65.957 0.054 1 853 73 76 VAL CB C 32.037 0.145 1 854 73 76 VAL CG1 C 20.958 0.000 2 855 73 76 VAL CG2 C 21.716 0.027 2 856 73 76 VAL N N 119.449 0.020 1 857 74 77 GLU H H 7.283 0.007 1 858 74 77 GLU HA H 4.158 0.007 1 859 74 77 GLU HB2 H 2.119 0.014 2 860 74 77 GLU HB3 H 1.970 0.000 2 861 74 77 GLU HG2 H 2.327 0.001 1 862 74 77 GLU HG3 H 2.327 0.001 1 863 74 77 GLU C C 179.909 0.017 1 864 74 77 GLU CA C 58.535 0.077 1 865 74 77 GLU CB C 29.185 0.080 1 866 74 77 GLU CG C 36.507 0.000 1 867 74 77 GLU N N 117.749 0.035 1 868 75 78 LEU H H 7.875 0.006 1 869 75 78 LEU HA H 3.909 0.011 1 870 75 78 LEU HB2 H 1.678 0.007 2 871 75 78 LEU HB3 H 1.264 0.009 2 872 75 78 LEU HD1 H 0.377 0.012 2 873 75 78 LEU HD2 H 0.317 0.012 2 874 75 78 LEU HG H 1.579 0.011 1 875 75 78 LEU C C 178.392 0.013 1 876 75 78 LEU CA C 58.501 0.058 1 877 75 78 LEU CB C 42.110 0.035 1 878 75 78 LEU CD1 C 25.523 0.015 2 879 75 78 LEU CD2 C 23.208 0.010 2 880 75 78 LEU CG C 27.703 0.052 1 881 75 78 LEU N N 121.792 0.020 1 882 76 79 ARG H H 8.534 0.005 1 883 76 79 ARG HA H 3.723 0.007 1 884 76 79 ARG HB2 H 2.481 0.013 2 885 76 79 ARG HB3 H 2.159 0.013 2 886 76 79 ARG HD2 H 3.361 0.010 2 887 76 79 ARG HD3 H 3.354 0.011 2 888 76 79 ARG HG2 H 1.912 0.012 2 889 76 79 ARG HG3 H 1.713 0.021 2 890 76 79 ARG C C 178.879 0.015 1 891 76 79 ARG CA C 59.988 0.122 1 892 76 79 ARG CB C 29.930 0.051 1 893 76 79 ARG CD C 43.939 0.013 1 894 76 79 ARG CG C 27.159 0.001 1 895 76 79 ARG N N 120.117 0.017 1 896 77 80 LYS H H 7.023 0.006 1 897 77 80 LYS HA H 4.145 0.006 1 898 77 80 LYS HB2 H 1.940 0.010 1 899 77 80 LYS HB3 H 1.940 0.010 1 900 77 80 LYS HD2 H 1.721 0.012 1 901 77 80 LYS HD3 H 1.721 0.012 1 902 77 80 LYS HE2 H 2.962 0.000 1 903 77 80 LYS HE3 H 2.962 0.000 1 904 77 80 LYS HG2 H 1.471 0.013 2 905 77 80 LYS HG3 H 1.651 0.003 2 906 77 80 LYS C C 179.160 0.031 1 907 77 80 LYS CA C 58.716 0.102 1 908 77 80 LYS CB C 33.031 0.121 1 909 77 80 LYS CD C 29.582 0.000 1 910 77 80 LYS CE C 41.981 0.000 1 911 77 80 LYS CG C 25.150 0.005 1 912 77 80 LYS N N 116.311 0.027 1 913 78 81 LYS H H 8.203 0.003 1 914 78 81 LYS HA H 3.863 0.011 1 915 78 81 LYS HB2 H 1.713 0.010 2 916 78 81 LYS HB3 H 1.375 0.011 2 917 78 81 LYS HD2 H 1.433 0.004 2 918 78 81 LYS HD3 H 1.284 0.010 2 919 78 81 LYS HE2 H 2.879 0.014 2 920 78 81 LYS HE3 H 2.837 0.017 2 921 78 81 LYS HG2 H 0.949 0.008 2 922 78 81 LYS HG3 H 0.494 0.007 2 923 78 81 LYS C C 178.299 0.015 1 924 78 81 LYS CA C 59.252 0.114 1 925 78 81 LYS CB C 33.143 0.095 1 926 78 81 LYS CD C 29.089 0.030 1 927 78 81 LYS CE C 41.853 0.055 1 928 78 81 LYS CG C 24.343 0.038 1 929 78 81 LYS N N 121.125 0.024 1 930 79 82 TYR H H 8.120 0.002 1 931 79 82 TYR HA H 4.811 0.013 1 932 79 82 TYR HB2 H 3.253 0.007 2 933 79 82 TYR HB3 H 2.454 0.006 2 934 79 82 TYR HD1 H 7.009 0.009 3 935 79 82 TYR HD2 H 7.009 0.009 3 936 79 82 TYR HE1 H 6.745 0.007 3 937 79 82 TYR HE2 H 6.745 0.007 3 938 79 82 TYR C C 175.799 0.012 1 939 79 82 TYR CA C 57.938 0.086 1 940 79 82 TYR CB C 38.372 0.072 1 941 79 82 TYR CD1 C 132.579 0.074 3 942 79 82 TYR CD2 C 132.579 0.074 3 943 79 82 TYR CE1 C 117.869 0.022 3 944 79 82 TYR CE2 C 117.869 0.022 3 945 79 82 TYR N N 111.991 0.016 1 946 80 83 GLY H H 7.449 0.006 1 947 80 83 GLY HA2 H 3.877 0.010 2 948 80 83 GLY HA3 H 3.748 0.010 2 949 80 83 GLY C C 174.744 0.018 1 950 80 83 GLY CA C 48.191 0.118 1 951 80 83 GLY N N 111.908 0.021 1 952 81 84 VAL H H 8.128 0.005 1 953 81 84 VAL HA H 3.967 0.002 1 954 81 84 VAL HB H 2.125 0.005 1 955 81 84 VAL HG1 H 0.973 0.011 2 956 81 84 VAL HG2 H 0.971 0.012 2 957 81 84 VAL C C 174.664 0.000 1 958 81 84 VAL CA C 62.791 0.082 1 959 81 84 VAL CB C 31.454 0.103 1 960 81 84 VAL CG1 C 21.631 0.027 2 961 81 84 VAL CG2 C 21.345 0.000 2 962 81 84 VAL N N 120.679 0.026 1 963 82 85 HIS HA H 4.766 0.013 1 964 82 85 HIS HB2 H 3.169 0.014 2 965 82 85 HIS HB3 H 2.947 0.008 2 966 82 85 HIS HD2 H 6.898 0.006 1 967 82 85 HIS HE1 H 7.783 0.008 1 968 82 85 HIS C C 173.540 0.000 1 969 82 85 HIS CA C 55.168 0.108 1 970 82 85 HIS CB C 32.083 0.153 1 971 82 85 HIS CD2 C 120.205 0.004 1 972 82 85 HIS CE1 C 138.517 0.036 1 973 83 86 ALA H H 7.161 0.005 1 974 83 86 ALA HA H 4.116 0.007 1 975 83 86 ALA HB H 1.090 0.006 1 976 83 86 ALA C C 173.964 0.017 1 977 83 86 ALA CA C 50.438 0.068 1 978 83 86 ALA CB C 22.347 0.130 1 979 83 86 ALA N N 122.250 0.025 1 980 84 87 TYR H H 8.222 0.007 1 981 84 87 TYR HA H 4.921 0.013 1 982 84 87 TYR HB2 H 2.809 0.011 2 983 84 87 TYR HB3 H 2.798 0.014 2 984 84 87 TYR HD1 H 6.767 0.007 3 985 84 87 TYR HD2 H 6.767 0.007 3 986 84 87 TYR HE1 H 6.546 0.010 3 987 84 87 TYR HE2 H 6.546 0.010 3 988 84 87 TYR C C 173.690 0.000 1 989 84 87 TYR CA C 53.813 0.123 1 990 84 87 TYR CB C 40.661 0.045 1 991 84 87 TYR CD1 C 133.173 0.066 3 992 84 87 TYR CD2 C 133.173 0.066 3 993 84 87 TYR CE1 C 118.408 0.040 3 994 84 87 TYR CE2 C 118.408 0.040 3 995 84 87 TYR N N 117.525 0.049 1 996 85 88 PRO HA H 4.830 0.029 1 997 85 88 PRO HB2 H 3.092 0.011 2 998 85 88 PRO HB3 H 2.004 0.009 2 999 85 88 PRO HD2 H 3.567 0.008 1 1000 85 88 PRO HD3 H 3.567 0.008 1 1001 85 88 PRO HG2 H 1.839 0.011 2 1002 85 88 PRO HG3 H 1.830 0.011 2 1003 85 88 PRO C C 177.076 0.016 1 1004 85 88 PRO CA C 63.338 0.038 1 1005 85 88 PRO CB C 35.256 0.042 1 1006 85 88 PRO CD C 50.522 0.012 1 1007 85 88 PRO CG C 25.641 0.020 1 1008 86 89 THR H H 8.148 0.007 1 1009 86 89 THR HA H 5.091 0.006 1 1010 86 89 THR HB H 3.965 0.008 1 1011 86 89 THR HG1 H 5.490 0.003 1 1012 86 89 THR HG2 H 1.161 0.009 1 1013 86 89 THR C C 171.154 0.015 1 1014 86 89 THR CA C 64.034 0.087 1 1015 86 89 THR CB C 72.464 0.145 1 1016 86 89 THR CG2 C 21.871 0.028 1 1017 86 89 THR N N 117.211 0.027 1 1018 87 90 LEU H H 9.709 0.009 1 1019 87 90 LEU HA H 5.236 0.006 1 1020 87 90 LEU HB2 H 1.967 0.010 2 1021 87 90 LEU HB3 H 2.316 0.017 2 1022 87 90 LEU HD1 H 1.366 0.006 2 1023 87 90 LEU HD2 H 1.242 0.010 2 1024 87 90 LEU HG H 2.271 0.010 1 1025 87 90 LEU C C 174.818 0.011 1 1026 87 90 LEU CA C 54.736 0.112 1 1027 87 90 LEU CB C 42.153 0.117 1 1028 87 90 LEU CD1 C 25.968 0.045 2 1029 87 90 LEU CD2 C 25.428 0.017 2 1030 87 90 LEU CG C 29.411 0.015 1 1031 87 90 LEU N N 129.694 0.048 1 1032 88 91 LEU H H 8.537 0.005 1 1033 88 91 LEU HA H 4.853 0.008 1 1034 88 91 LEU HB2 H 1.582 0.013 2 1035 88 91 LEU HB3 H 1.106 0.008 2 1036 88 91 LEU HD1 H 0.722 0.012 2 1037 88 91 LEU HD2 H 0.463 0.011 2 1038 88 91 LEU HG H 1.591 0.008 1 1039 88 91 LEU C C 174.755 0.016 1 1040 88 91 LEU CA C 53.320 0.057 1 1041 88 91 LEU CB C 45.940 0.092 1 1042 88 91 LEU CD1 C 23.706 0.026 2 1043 88 91 LEU CD2 C 25.975 0.026 2 1044 88 91 LEU CG C 26.449 0.000 1 1045 88 91 LEU N N 121.600 0.025 1 1046 89 92 PHE H H 8.324 0.007 1 1047 89 92 PHE HA H 5.457 0.005 1 1048 89 92 PHE HB2 H 3.102 0.010 2 1049 89 92 PHE HB3 H 2.555 0.006 2 1050 89 92 PHE HD1 H 6.687 0.010 3 1051 89 92 PHE HD2 H 6.687 0.010 3 1052 89 92 PHE HE1 H 6.479 0.013 3 1053 89 92 PHE HE2 H 6.479 0.013 3 1054 89 92 PHE HZ H 6.855 0.013 1 1055 89 92 PHE C C 175.309 0.016 1 1056 89 92 PHE CA C 57.059 0.058 1 1057 89 92 PHE CB C 39.722 0.059 1 1058 89 92 PHE CD1 C 132.464 0.047 3 1059 89 92 PHE CD2 C 132.464 0.047 3 1060 89 92 PHE CE1 C 131.098 0.052 3 1061 89 92 PHE CE2 C 131.098 0.052 3 1062 89 92 PHE CZ C 130.542 0.000 1 1063 89 92 PHE N N 119.311 0.030 1 1064 90 93 ILE H H 9.843 0.005 1 1065 90 93 ILE HA H 4.992 0.013 1 1066 90 93 ILE HB H 1.586 0.010 1 1067 90 93 ILE HD1 H 0.486 0.012 1 1068 90 93 ILE HG12 H 1.395 0.006 2 1069 90 93 ILE HG13 H 0.585 0.012 2 1070 90 93 ILE HG2 H 1.133 0.010 1 1071 90 93 ILE C C 174.831 0.012 1 1072 90 93 ILE CA C 60.207 0.054 1 1073 90 93 ILE CB C 42.949 0.079 1 1074 90 93 ILE CD1 C 13.665 0.017 1 1075 90 93 ILE CG1 C 28.555 0.013 1 1076 90 93 ILE CG2 C 17.480 0.016 1 1077 90 93 ILE N N 127.697 0.022 1 1078 91 94 ASN H H 8.813 0.009 1 1079 91 94 ASN HA H 5.131 0.008 1 1080 91 94 ASN HB2 H 3.622 0.009 2 1081 91 94 ASN HB3 H 2.741 0.004 2 1082 91 94 ASN HD21 H 7.709 0.007 1 1083 91 94 ASN HD22 H 7.546 0.004 1 1084 91 94 ASN C C 177.278 0.010 1 1085 91 94 ASN CA C 51.481 0.046 1 1086 91 94 ASN CB C 39.160 0.099 1 1087 91 94 ASN N N 122.908 0.028 1 1088 91 94 ASN ND2 N 112.781 0.029 1 1089 92 95 SER H H 8.888 0.006 1 1090 92 95 SER HA H 4.060 0.006 1 1091 92 95 SER HB2 H 4.220 0.014 2 1092 92 95 SER HB3 H 3.887 0.003 2 1093 92 95 SER C C 175.026 0.020 1 1094 92 95 SER CA C 61.527 0.065 1 1095 92 95 SER CB C 62.856 0.098 1 1096 92 95 SER N N 112.183 0.016 1 1097 93 96 SER H H 7.736 0.005 1 1098 93 96 SER HA H 4.680 0.011 1 1099 93 96 SER HB2 H 4.076 0.000 2 1100 93 96 SER HB3 H 3.992 0.007 2 1101 93 96 SER C C 174.999 0.012 1 1102 93 96 SER CA C 58.962 0.111 1 1103 93 96 SER CB C 63.580 0.121 1 1104 93 96 SER N N 116.126 0.024 1 1105 94 97 GLY H H 8.817 0.005 1 1106 94 97 GLY HA2 H 4.474 0.005 2 1107 94 97 GLY HA3 H 3.590 0.009 2 1108 94 97 GLY C C 175.020 0.023 1 1109 94 97 GLY CA C 45.187 0.051 1 1110 94 97 GLY N N 109.165 0.016 1 1111 95 98 GLU H H 7.985 0.006 1 1112 95 98 GLU HA H 4.637 0.004 1 1113 95 98 GLU HB2 H 2.034 0.009 1 1114 95 98 GLU HB3 H 2.034 0.009 1 1115 95 98 GLU HG2 H 2.246 0.006 1 1116 95 98 GLU HG3 H 2.246 0.006 1 1117 95 98 GLU C C 175.608 0.008 1 1118 95 98 GLU CA C 55.172 0.107 1 1119 95 98 GLU CB C 30.581 0.103 1 1120 95 98 GLU CG C 35.934 0.000 1 1121 95 98 GLU N N 122.595 0.030 1 1122 96 99 VAL H H 9.009 0.007 1 1123 96 99 VAL HA H 4.031 0.009 1 1124 96 99 VAL HB H 2.190 0.018 1 1125 96 99 VAL HG1 H 0.987 0.015 2 1126 96 99 VAL HG2 H 0.934 0.010 2 1127 96 99 VAL C C 176.820 0.014 1 1128 96 99 VAL CA C 63.829 0.113 1 1129 96 99 VAL CB C 32.229 0.071 1 1130 96 99 VAL CG1 C 24.219 0.003 2 1131 96 99 VAL CG2 C 22.802 0.047 2 1132 96 99 VAL N N 123.361 0.032 1 1133 97 100 VAL H H 9.559 0.005 1 1134 97 100 VAL HA H 4.261 0.004 1 1135 97 100 VAL HB H 2.052 0.008 1 1136 97 100 VAL HG1 H 1.041 0.007 2 1137 97 100 VAL HG2 H 1.041 0.007 2 1138 97 100 VAL C C 175.816 0.014 1 1139 97 100 VAL CA C 63.184 0.099 1 1140 97 100 VAL CB C 33.196 0.094 1 1141 97 100 VAL CG1 C 21.379 0.000 2 1142 97 100 VAL CG2 C 21.170 0.000 2 1143 97 100 VAL N N 128.926 0.042 1 1144 98 101 TYR H H 7.989 0.004 1 1145 98 101 TYR HA H 4.838 0.010 1 1146 98 101 TYR HB2 H 3.244 0.010 2 1147 98 101 TYR HB3 H 2.258 0.006 2 1148 98 101 TYR HD1 H 6.691 0.012 3 1149 98 101 TYR HD2 H 6.691 0.012 3 1150 98 101 TYR HE1 H 6.709 0.007 3 1151 98 101 TYR HE2 H 6.709 0.007 3 1152 98 101 TYR C C 171.407 0.019 1 1153 98 101 TYR CA C 58.075 0.100 1 1154 98 101 TYR CB C 41.286 0.088 1 1155 98 101 TYR CD1 C 132.429 0.049 3 1156 98 101 TYR CD2 C 132.429 0.049 3 1157 98 101 TYR CE1 C 119.531 0.064 3 1158 98 101 TYR CE2 C 119.531 0.064 3 1159 98 101 TYR N N 119.655 0.027 1 1160 99 102 ARG H H 7.027 0.010 1 1161 99 102 ARG HA H 5.302 0.008 1 1162 99 102 ARG HB2 H 1.628 0.011 1 1163 99 102 ARG HB3 H 1.628 0.011 1 1164 99 102 ARG HD2 H 3.261 0.009 2 1165 99 102 ARG HD3 H 3.140 0.006 2 1166 99 102 ARG HG2 H 1.354 0.007 1 1167 99 102 ARG HG3 H 1.354 0.007 1 1168 99 102 ARG C C 172.324 0.018 1 1169 99 102 ARG CA C 54.086 0.092 1 1170 99 102 ARG CB C 35.015 0.038 1 1171 99 102 ARG CD C 43.744 0.044 1 1172 99 102 ARG CG C 26.515 0.000 1 1173 99 102 ARG N N 125.987 0.029 1 1174 100 103 LEU H H 8.884 0.005 1 1175 100 103 LEU HA H 4.671 0.007 1 1176 100 103 LEU HB2 H 1.932 0.008 2 1177 100 103 LEU HB3 H 1.700 0.010 2 1178 100 103 LEU HD1 H 1.112 0.018 2 1179 100 103 LEU HD2 H 1.152 0.011 2 1180 100 103 LEU HG H 1.722 0.020 1 1181 100 103 LEU C C 174.434 0.020 1 1182 100 103 LEU CA C 54.134 0.063 1 1183 100 103 LEU CB C 45.870 0.068 1 1184 100 103 LEU CD1 C 26.115 0.064 2 1185 100 103 LEU CD2 C 25.301 0.014 2 1186 100 103 LEU CG C 27.682 0.001 1 1187 100 103 LEU N N 125.913 0.031 1 1188 101 104 VAL H H 8.611 0.008 1 1189 101 104 VAL HA H 4.764 0.008 1 1190 101 104 VAL HB H 1.961 0.007 1 1191 101 104 VAL HG1 H 0.976 0.010 2 1192 101 104 VAL HG2 H 0.796 0.011 2 1193 101 104 VAL C C 176.438 0.016 1 1194 101 104 VAL CA C 61.544 0.071 1 1195 101 104 VAL CB C 33.330 0.094 1 1196 101 104 VAL CG1 C 20.893 0.000 2 1197 101 104 VAL CG2 C 21.086 0.026 2 1198 101 104 VAL N N 126.194 0.029 1 1199 102 105 GLY H H 8.247 0.004 1 1200 102 105 GLY HA2 H 4.533 0.009 2 1201 102 105 GLY HA3 H 3.593 0.007 2 1202 102 105 GLY C C 171.628 0.019 1 1203 102 105 GLY CA C 43.621 0.063 1 1204 102 105 GLY N N 114.816 0.022 1 1205 103 106 ALA H H 8.269 0.007 1 1206 103 106 ALA HA H 4.347 0.006 1 1207 103 106 ALA HB H 1.300 0.006 1 1208 103 106 ALA C C 176.362 0.013 1 1209 103 106 ALA CA C 51.795 0.080 1 1210 103 106 ALA CB C 20.284 0.050 1 1211 103 106 ALA N N 120.356 0.033 1 1212 104 107 GLU H H 7.329 0.006 1 1213 104 107 GLU HA H 4.538 0.006 1 1214 104 107 GLU HB2 H 2.222 0.009 2 1215 104 107 GLU HB3 H 1.595 0.012 2 1216 104 107 GLU HG2 H 2.231 0.000 1 1217 104 107 GLU HG3 H 2.231 0.000 1 1218 104 107 GLU C C 175.040 0.012 1 1219 104 107 GLU CA C 54.914 0.084 1 1220 104 107 GLU CB C 33.286 0.143 1 1221 104 107 GLU CG C 35.975 0.000 1 1222 104 107 GLU N N 120.152 0.029 1 1223 105 108 ASP H H 8.554 0.007 1 1224 105 108 ASP HA H 4.634 0.004 1 1225 105 108 ASP HB2 H 2.853 0.011 2 1226 105 108 ASP HB3 H 2.777 0.004 2 1227 105 108 ASP C C 176.394 0.017 1 1228 105 108 ASP CA C 54.107 0.055 1 1229 105 108 ASP CB C 42.041 0.083 1 1230 105 108 ASP N N 118.174 0.029 1 1231 106 109 ALA H H 9.016 0.005 1 1232 106 109 ALA HA H 4.103 0.009 1 1233 106 109 ALA HB H 1.632 0.007 1 1234 106 109 ALA C C 174.735 0.000 1 1235 106 109 ALA CA C 57.407 0.099 1 1236 106 109 ALA CB C 16.979 0.092 1 1237 106 109 ALA N N 120.985 0.021 1 1238 107 110 PRO HA H 4.287 0.009 1 1239 107 110 PRO HB2 H 2.323 0.009 2 1240 107 110 PRO HB3 H 1.936 0.003 2 1241 107 110 PRO HD2 H 3.887 0.008 2 1242 107 110 PRO HD3 H 3.751 0.014 2 1243 107 110 PRO HG2 H 2.205 0.007 2 1244 107 110 PRO HG3 H 2.033 0.005 2 1245 107 110 PRO C C 180.460 0.017 1 1246 107 110 PRO CA C 66.077 0.033 1 1247 107 110 PRO CB C 30.845 0.096 1 1248 107 110 PRO CD C 49.800 0.010 1 1249 107 110 PRO CG C 28.569 0.057 1 1250 108 111 GLU H H 7.445 0.004 1 1251 108 111 GLU HA H 4.116 0.006 1 1252 108 111 GLU HB2 H 2.208 0.003 2 1253 108 111 GLU HB3 H 2.042 0.009 2 1254 108 111 GLU HG2 H 2.433 0.005 1 1255 108 111 GLU HG3 H 2.433 0.005 1 1256 108 111 GLU C C 178.177 0.015 1 1257 108 111 GLU CA C 58.952 0.103 1 1258 108 111 GLU CB C 30.123 0.133 1 1259 108 111 GLU CG C 36.563 0.000 1 1260 108 111 GLU N N 118.216 0.034 1 1261 109 112 LEU H H 8.689 0.006 1 1262 109 112 LEU HA H 3.856 0.007 1 1263 109 112 LEU HB2 H 1.616 0.025 2 1264 109 112 LEU HB3 H 1.905 0.013 2 1265 109 112 LEU HD1 H 1.075 0.010 2 1266 109 112 LEU HD2 H 0.958 0.009 2 1267 109 112 LEU HG H 1.583 0.014 1 1268 109 112 LEU C C 178.311 0.005 1 1269 109 112 LEU CA C 59.264 0.098 1 1270 109 112 LEU CB C 42.015 0.111 1 1271 109 112 LEU CD1 C 26.060 0.020 2 1272 109 112 LEU CD2 C 26.503 0.027 2 1273 109 112 LEU CG C 27.523 0.000 1 1274 109 112 LEU N N 120.924 0.023 1 1275 110 113 LEU H H 8.125 0.005 1 1276 110 113 LEU HA H 3.821 0.015 1 1277 110 113 LEU HB2 H 1.630 0.010 2 1278 110 113 LEU HB3 H 1.532 0.014 2 1279 110 113 LEU HD1 H 0.789 0.007 2 1280 110 113 LEU HD2 H 0.685 0.013 2 1281 110 113 LEU HG H 1.638 0.001 1 1282 110 113 LEU C C 177.806 0.016 1 1283 110 113 LEU CA C 57.976 0.059 1 1284 110 113 LEU CB C 41.895 0.083 1 1285 110 113 LEU CD1 C 25.064 0.035 2 1286 110 113 LEU CD2 C 24.009 0.028 2 1287 110 113 LEU CG C 27.653 0.006 1 1288 110 113 LEU N N 116.606 0.048 1 1289 111 114 LYS H H 7.427 0.006 1 1290 111 114 LYS HA H 3.812 0.005 1 1291 111 114 LYS HB2 H 1.888 0.010 1 1292 111 114 LYS HB3 H 1.888 0.010 1 1293 111 114 LYS HD2 H 1.725 0.000 1 1294 111 114 LYS HD3 H 1.725 0.000 1 1295 111 114 LYS HE2 H 2.944 0.000 1 1296 111 114 LYS HE3 H 2.944 0.000 1 1297 111 114 LYS HG2 H 1.549 0.011 2 1298 111 114 LYS HG3 H 1.319 0.007 2 1299 111 114 LYS C C 179.380 0.019 1 1300 111 114 LYS CA C 59.762 0.087 1 1301 111 114 LYS CB C 32.855 0.080 1 1302 111 114 LYS CD C 29.485 0.000 1 1303 111 114 LYS CE C 41.941 0.000 1 1304 111 114 LYS CG C 24.794 0.001 1 1305 111 114 LYS N N 117.297 0.059 1 1306 112 115 LYS H H 8.093 0.004 1 1307 112 115 LYS HA H 3.895 0.006 1 1308 112 115 LYS HB2 H 2.240 0.008 2 1309 112 115 LYS HB3 H 2.001 0.019 2 1310 112 115 LYS HD2 H 1.751 0.018 2 1311 112 115 LYS HD3 H 1.657 0.015 2 1312 112 115 LYS HE2 H 3.061 0.006 1 1313 112 115 LYS HE3 H 3.061 0.006 1 1314 112 115 LYS HG2 H 1.444 0.003 2 1315 112 115 LYS HG3 H 1.861 0.014 2 1316 112 115 LYS C C 179.584 0.014 1 1317 112 115 LYS CA C 60.387 0.047 1 1318 112 115 LYS CB C 32.876 0.048 1 1319 112 115 LYS CD C 30.152 0.052 1 1320 112 115 LYS CE C 42.181 0.000 1 1321 112 115 LYS CG C 27.470 0.007 1 1322 112 115 LYS N N 117.689 0.031 1 1323 113 116 VAL H H 8.547 0.005 1 1324 113 116 VAL HA H 3.233 0.007 1 1325 113 116 VAL HB H 1.992 0.006 1 1326 113 116 VAL HG1 H 1.196 0.008 2 1327 113 116 VAL HG2 H 0.496 0.008 2 1328 113 116 VAL C C 176.883 0.015 1 1329 113 116 VAL CA C 66.867 0.049 1 1330 113 116 VAL CB C 32.181 0.044 1 1331 113 116 VAL CG1 C 24.507 0.024 2 1332 113 116 VAL CG2 C 21.301 0.102 2 1333 113 116 VAL N N 120.145 0.034 1 1334 114 117 LYS H H 8.054 0.007 1 1335 114 117 LYS HA H 3.641 0.007 1 1336 114 117 LYS HB2 H 1.542 0.004 1 1337 114 117 LYS HB3 H 1.542 0.004 1 1338 114 117 LYS HD2 H 1.388 0.007 2 1339 114 117 LYS HD3 H 1.384 0.012 2 1340 114 117 LYS HE2 H 2.705 0.006 2 1341 114 117 LYS HE3 H 2.521 0.002 2 1342 114 117 LYS HG2 H 1.135 0.006 2 1343 114 117 LYS HG3 H 0.953 0.010 2 1344 114 117 LYS C C 179.148 0.012 1 1345 114 117 LYS CA C 60.484 0.057 1 1346 114 117 LYS CB C 32.494 0.085 1 1347 114 117 LYS CD C 29.565 0.010 1 1348 114 117 LYS CE C 41.518 0.034 1 1349 114 117 LYS CG C 25.778 0.038 1 1350 114 117 LYS N N 117.933 0.028 1 1351 115 118 LEU H H 7.209 0.007 1 1352 115 118 LEU HA H 3.986 0.008 1 1353 115 118 LEU HB2 H 1.654 0.007 2 1354 115 118 LEU HB3 H 1.476 0.008 2 1355 115 118 LEU HD1 H 0.867 0.008 2 1356 115 118 LEU HD2 H 0.858 0.003 2 1357 115 118 LEU HG H 1.651 0.000 1 1358 115 118 LEU C C 179.553 0.000 1 1359 115 118 LEU CA C 57.315 0.083 1 1360 115 118 LEU CB C 42.186 0.076 1 1361 115 118 LEU CD1 C 24.817 0.008 2 1362 115 118 LEU CD2 C 23.711 0.007 2 1363 115 118 LEU CG C 27.020 0.000 1 1364 115 118 LEU N N 116.238 0.030 1 1365 116 119 GLY H H 7.736 0.006 1 1366 116 119 GLY HA2 H 1.941 0.009 2 1367 116 119 GLY HA3 H 3.341 0.005 2 1368 116 119 GLY C C 175.588 0.014 1 1369 116 119 GLY CA C 45.493 0.060 1 1370 116 119 GLY N N 107.078 0.029 1 1371 117 120 VAL H H 7.857 0.006 1 1372 117 120 VAL HA H 4.225 0.004 1 1373 117 120 VAL HB H 2.213 0.008 1 1374 117 120 VAL HG1 H 0.714 0.006 2 1375 117 120 VAL HG2 H 0.487 0.011 2 1376 117 120 VAL C C 177.171 0.008 1 1377 117 120 VAL CA C 62.282 0.046 1 1378 117 120 VAL CB C 32.190 0.078 1 1379 117 120 VAL CG1 C 19.302 0.013 2 1380 117 120 VAL CG2 C 20.882 0.017 2 1381 117 120 VAL N N 111.254 0.022 1 1382 118 121 GLU H H 7.670 0.006 1 1383 118 121 GLU HA H 4.232 0.008 1 1384 118 121 GLU HB2 H 2.059 0.003 2 1385 118 121 GLU HB3 H 1.974 0.008 2 1386 118 121 GLU HG2 H 2.060 0.003 2 1387 118 121 GLU HG3 H 2.379 0.004 2 1388 118 121 GLU C C 177.462 0.025 1 1389 118 121 GLU CA C 57.609 0.061 1 1390 118 121 GLU CB C 29.359 0.135 1 1391 118 121 GLU CG C 36.906 0.013 1 1392 118 121 GLU N N 120.973 0.020 1 1393 119 122 SER H H 7.970 0.003 1 1394 119 122 SER HA H 4.401 0.004 1 1395 119 122 SER HB2 H 3.925 0.009 2 1396 119 122 SER HB3 H 3.902 0.011 2 1397 119 122 SER C C 174.903 0.017 1 1398 119 122 SER CA C 59.231 0.110 1 1399 119 122 SER CB C 63.799 0.168 1 1400 119 122 SER N N 115.373 0.066 1 1401 120 123 GLU H H 8.248 0.005 1 1402 120 123 GLU HA H 4.301 0.006 1 1403 120 123 GLU HB2 H 2.156 0.003 2 1404 120 123 GLU HB3 H 1.969 0.000 2 1405 120 123 GLU HG2 H 2.339 0.000 1 1406 120 123 GLU HG3 H 2.339 0.000 1 1407 120 123 GLU C C 177.117 0.010 1 1408 120 123 GLU CA C 56.991 0.100 1 1409 120 123 GLU CB C 30.152 0.171 1 1410 120 123 GLU CG C 36.164 0.000 1 1411 120 123 GLU N N 121.683 0.036 1 1412 121 124 GLY H H 8.277 0.003 1 1413 121 124 GLY HA2 H 3.919 0.000 1 1414 121 124 GLY HA3 H 3.919 0.000 1 1415 121 124 GLY C C 174.246 0.000 1 1416 121 124 GLY CA C 45.578 0.082 1 1417 121 124 GLY N N 108.637 0.038 1 stop_ save_