data_16712 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone and side-chain chemical shift assignments for oxidized desulthioredoxin ; _BMRB_accession_number 16712 _BMRB_flat_file_name bmr16712.str _Entry_type original _Submission_date 2010-02-08 _Accession_date 2010-02-08 _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 Garcin Edwige B. . 2 Bornet Olivier . . 3 Sebban-Kreuzer Corinne . . 4 Guerlesquin Francoise . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 641 "13C chemical shifts" 481 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-05 update BMRB 'Update entry citation' 2010-04-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16713 'reduced desulthioredoxin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone and side-chain chemical shift assignments for oxidized and reduced desulfothioredoxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20390383 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcin Edwige B. . 2 Bornet Olivier . . 3 Pieulle Laetitia . . 4 Guerlesquin Francoise . . 5 Sebban-Kreuzer Corinne . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 135 _Page_last 137 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name desulfothioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label desulfothioredoxin $Desulfothioredoxin stop_ _System_molecular_weight 12362.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Desulfothioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Desulfothioredoxin _Molecular_mass 12362.3 _Mol_thiol_state 'disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSAIRDITTEAGMAHFEGLS DAIVFFHKNLCPHCKNMEKV LDKFGARAPQVAISSVDSEA RPELMKELGFERVPTLVFIR DGKVAKVFSGIMNPRELQAL YASIHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 ILE 5 ARG 6 ASP 7 ILE 8 THR 9 THR 10 GLU 11 ALA 12 GLY 13 MET 14 ALA 15 HIS 16 PHE 17 GLU 18 GLY 19 LEU 20 SER 21 ASP 22 ALA 23 ILE 24 VAL 25 PHE 26 PHE 27 HIS 28 LYS 29 ASN 30 LEU 31 CYS 32 PRO 33 HIS 34 CYS 35 LYS 36 ASN 37 MET 38 GLU 39 LYS 40 VAL 41 LEU 42 ASP 43 LYS 44 PHE 45 GLY 46 ALA 47 ARG 48 ALA 49 PRO 50 GLN 51 VAL 52 ALA 53 ILE 54 SER 55 SER 56 VAL 57 ASP 58 SER 59 GLU 60 ALA 61 ARG 62 PRO 63 GLU 64 LEU 65 MET 66 LYS 67 GLU 68 LEU 69 GLY 70 PHE 71 GLU 72 ARG 73 VAL 74 PRO 75 THR 76 LEU 77 VAL 78 PHE 79 ILE 80 ARG 81 ASP 82 GLY 83 LYS 84 VAL 85 ALA 86 LYS 87 VAL 88 PHE 89 SER 90 GLY 91 ILE 92 MET 93 ASN 94 PRO 95 ARG 96 GLU 97 LEU 98 GLN 99 ALA 100 LEU 101 TYR 102 ALA 103 SER 104 ILE 105 HIS 106 HIS 107 HIS 108 HIS 109 HIS 110 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-06 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16713 Desulfothioredoxin 100.00 110 100.00 100.00 2.04e-74 PDB 2L6C "Solution Structure Of Desulfothioredoxin From Desulfovibrio Vulgaris Hildenborough In Its Oxidized Form" 100.00 110 100.00 100.00 2.04e-74 PDB 2L6D "Solution Structure Of Desulfothioredoxin From Desulfovibrio Vulgaris Hildenborough In Its Reduced Form" 100.00 110 100.00 100.00 2.04e-74 GB AAS94861 "thioredoxin, putative [Desulfovibrio vulgaris str. Hildenborough]" 94.55 104 100.00 100.00 1.52e-69 GB ABM29571 "glutaredoxin [Desulfovibrio vulgaris DP4]" 94.55 104 100.00 100.00 1.52e-69 GB ADP85513 "glutaredoxin [Desulfovibrio vulgaris RCH1]" 94.55 104 100.00 100.00 1.52e-69 REF WP_010937685 "thioredoxin [Desulfovibrio vulgaris]" 94.55 104 100.00 100.00 1.52e-69 REF YP_009602 "thioredoxin [Desulfovibrio vulgaris str. Hildenborough]" 94.55 104 100.00 100.00 1.52e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Desulfothioredoxin 'Desulfovibrio vulgaris' 881 Eubacteria . Desulfovibrio vulgaris Hildenborough DVU378 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Desulfothioredoxin 'recombinant technology' . Escherichia coli . pJF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Desulfothioredoxin 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Potassium phosphate' 0.05 M 'natural abundance' NaCl 0.1 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_cara _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.1 . M pH 5.5 . pH pressure 1 . atm temperature 290 . 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 water C 13 protons ppm 4.689 internal indirect . . . 0.25144953 water H 1 protons ppm 4.689 internal direct . . . 1.0 water N 15 protons ppm 4.689 internal indirect . . . 0.1013291 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 $cara stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name desulfothioredoxin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 ALA H H 8.657 0.020 1 2 3 3 ALA HA H 4.235 0.020 1 3 3 3 ALA HB H 1.185 0.020 1 4 3 3 ALA C C 174.338 0.3 1 5 3 3 ALA CA C 49.361 0.3 1 6 3 3 ALA CB C 16.298 0.3 1 7 3 3 ALA N N 125.276 0.3 1 8 4 4 ILE H H 8.188 0.020 1 9 4 4 ILE HA H 3.820 0.020 1 10 4 4 ILE HB H 1.491 0.020 1 11 4 4 ILE HD1 H 0.560 0.020 1 12 4 4 ILE HG12 H 1.469 0.020 2 13 4 4 ILE HG13 H 0.585 0.020 2 14 4 4 ILE HG2 H 0.543 0.020 1 15 4 4 ILE C C 173.416 0.3 1 16 4 4 ILE CA C 58.903 0.3 1 17 4 4 ILE CB C 35.216 0.3 1 18 4 4 ILE CD1 C 10.751 0.3 1 19 4 4 ILE CG1 C 24.296 0.3 1 20 4 4 ILE CG2 C 14.280 0.3 1 21 4 4 ILE N N 121.889 0.3 1 22 5 5 ARG H H 8.049 0.020 1 23 5 5 ARG HA H 4.073 0.020 1 24 5 5 ARG HB2 H 1.687 0.020 2 25 5 5 ARG HB3 H 1.422 0.020 2 26 5 5 ARG HD2 H 2.991 0.020 1 27 5 5 ARG HD3 H 2.991 0.020 1 28 5 5 ARG HE H 7.121 0.020 1 29 5 5 ARG HG2 H 1.307 0.020 1 30 5 5 ARG HG3 H 1.307 0.020 1 31 5 5 ARG C C 171.959 0.3 1 32 5 5 ARG CA C 52.717 0.3 1 33 5 5 ARG CB C 28.793 0.3 1 34 5 5 ARG CD C 40.510 0.3 1 35 5 5 ARG CG C 24.228 0.3 1 36 5 5 ARG N N 130.589 0.3 1 37 5 5 ARG NE N 83.900 0.3 1 38 6 6 ASP H H 8.624 0.020 1 39 6 6 ASP HA H 4.851 0.020 1 40 6 6 ASP HB2 H 2.703 0.020 2 41 6 6 ASP HB3 H 2.410 0.020 2 42 6 6 ASP C C 174.804 0.3 1 43 6 6 ASP CA C 51.142 0.3 1 44 6 6 ASP CB C 38.560 0.3 1 45 6 6 ASP CG C 177.714 0.3 1 46 6 6 ASP N N 126.007 0.3 1 47 7 7 ILE H H 9.181 0.020 1 48 7 7 ILE HA H 4.705 0.020 1 49 7 7 ILE HB H 1.649 0.020 1 50 7 7 ILE HD1 H 0.657 0.020 1 51 7 7 ILE HG12 H 0.914 0.020 2 52 7 7 ILE HG13 H 0.849 0.020 2 53 7 7 ILE HG2 H 0.689 0.020 1 54 7 7 ILE C C 173.052 0.3 1 55 7 7 ILE CA C 57.474 0.3 1 56 7 7 ILE CB C 36.096 0.3 1 57 7 7 ILE CD1 C 12.783 0.3 1 58 7 7 ILE CG1 C 23.449 0.3 1 59 7 7 ILE CG2 C 13.292 0.3 1 60 7 7 ILE N N 122.022 0.3 1 61 8 8 THR H H 8.412 0.020 1 62 8 8 THR HA H 3.489 0.020 1 63 8 8 THR HB H 4.050 0.020 1 64 8 8 THR HG2 H 1.097 0.020 1 65 8 8 THR C C 171.987 0.3 1 66 8 8 THR CA C 66.867 0.3 1 67 8 8 THR CB C 66.014 0.3 1 68 8 8 THR CG2 C 19.708 0.3 1 69 8 8 THR N N 120.182 0.3 1 70 9 9 THR H H 8.148 0.020 1 71 9 9 THR HA H 3.832 0.020 1 72 9 9 THR HB H 3.938 0.020 1 73 9 9 THR HG2 H 0.983 0.020 1 74 9 9 THR C C 172.665 0.3 1 75 9 9 THR CA C 62.530 0.3 1 76 9 9 THR CB C 65.662 0.3 1 77 9 9 THR CG2 C 18.833 0.3 1 78 9 9 THR N N 110.599 0.3 1 79 10 10 GLU H H 8.031 0.020 1 80 10 10 GLU HA H 3.953 0.020 1 81 10 10 GLU HB2 H 1.438 0.020 1 82 10 10 GLU HB3 H 1.438 0.020 1 83 10 10 GLU HG2 H 1.860 0.020 2 84 10 10 GLU HG3 H 1.766 0.020 2 85 10 10 GLU C C 176.133 0.3 1 86 10 10 GLU CA C 54.264 0.3 1 87 10 10 GLU CB C 27.561 0.3 1 88 10 10 GLU CD C 180.571 0.3 1 89 10 10 GLU CG C 32.947 0.3 1 90 10 10 GLU N N 119.888 0.3 1 91 11 11 ALA H H 7.856 0.020 1 92 11 11 ALA HA H 3.221 0.020 1 93 11 11 ALA HB H 1.010 0.020 1 94 11 11 ALA C C 172.452 0.3 1 95 11 11 ALA CA C 50.847 0.3 1 96 11 11 ALA CB C 16.939 0.3 1 97 11 11 ALA N N 119.017 0.3 1 98 12 12 GLY H H 5.572 0.020 1 99 12 12 GLY HA2 H 4.159 0.020 2 100 12 12 GLY HA3 H 3.291 0.020 2 101 12 12 GLY C C 168.822 0.3 1 102 12 12 GLY CA C 41.117 0.3 1 103 12 12 GLY N N 105.355 0.3 1 104 13 13 MET H H 9.099 0.020 1 105 13 13 MET HA H 4.068 0.020 1 106 13 13 MET HB2 H 1.887 0.020 2 107 13 13 MET HB3 H 1.982 0.020 2 108 13 13 MET HE H 2.052 0.020 1 109 13 13 MET HG2 H 2.469 0.020 2 110 13 13 MET HG3 H 2.260 0.020 2 111 13 13 MET C C 175.736 0.3 1 112 13 13 MET CA C 55.055 0.3 1 113 13 13 MET CB C 26.769 0.3 1 114 13 13 MET CE C 21.311 0.3 1 115 13 13 MET CG C 33.464 0.3 1 116 13 13 MET N N 119.432 0.3 1 117 14 14 ALA H H 8.319 0.020 1 118 14 14 ALA HA H 3.944 0.020 1 119 14 14 ALA HB H 1.162 0.020 1 120 14 14 ALA C C 177.431 0.3 1 121 14 14 ALA CA C 52.153 0.3 1 122 14 14 ALA CB C 14.450 0.3 1 123 14 14 ALA N N 120.605 0.3 1 124 15 15 HIS H H 7.524 0.020 1 125 15 15 HIS HA H 3.977 0.020 1 126 15 15 HIS HB2 H 2.978 0.020 2 127 15 15 HIS HB3 H 2.624 0.020 2 128 15 15 HIS HD2 H 6.422 0.020 1 129 15 15 HIS HE1 H 7.686 0.020 1 130 15 15 HIS C C 175.753 0.3 1 131 15 15 HIS CA C 56.374 0.3 1 132 15 15 HIS CB C 27.297 0.3 1 133 15 15 HIS CD2 C 117.811 0.3 1 134 15 15 HIS CE1 C 136.128 0.3 1 135 15 15 HIS N N 117.838 0.3 1 136 16 16 PHE H H 8.030 0.020 1 137 16 16 PHE HA H 4.292 0.020 1 138 16 16 PHE HB2 H 3.232 0.020 2 139 16 16 PHE HB3 H 2.994 0.020 2 140 16 16 PHE HD1 H 7.092 0.020 1 141 16 16 PHE HD2 H 7.092 0.020 1 142 16 16 PHE HE1 H 6.761 0.020 1 143 16 16 PHE HE2 H 6.761 0.020 1 144 16 16 PHE HZ H 6.552 0.020 1 145 16 16 PHE C C 174.318 0.3 1 146 16 16 PHE CA C 53.956 0.3 1 147 16 16 PHE CB C 33.720 0.3 1 148 16 16 PHE CD1 C 125.696 0.3 1 149 16 16 PHE CE1 C 128.493 0.3 1 150 16 16 PHE CZ C 125.450 0.3 1 151 16 16 PHE N N 117.250 0.3 1 152 17 17 GLU H H 7.796 0.020 1 153 17 17 GLU HA H 4.384 0.020 1 154 17 17 GLU HB2 H 1.982 0.020 2 155 17 17 GLU HB3 H 1.893 0.020 2 156 17 17 GLU HG2 H 2.472 0.020 2 157 17 17 GLU HG3 H 2.261 0.020 2 158 17 17 GLU C C 174.352 0.3 1 159 17 17 GLU CA C 55.363 0.3 1 160 17 17 GLU CB C 26.417 0.3 1 161 17 17 GLU CD C 180.395 0.3 1 162 17 17 GLU CG C 33.403 0.3 1 163 17 17 GLU N N 116.111 0.3 1 164 18 18 GLY H H 7.168 0.020 1 165 18 18 GLY HA2 H 4.062 0.020 2 166 18 18 GLY HA3 H 3.556 0.020 2 167 18 18 GLY C C 171.294 0.3 1 168 18 18 GLY CA C 41.908 0.3 1 169 18 18 GLY N N 103.492 0.3 1 170 19 19 LEU H H 7.411 0.020 1 171 19 19 LEU HA H 4.338 0.020 1 172 19 19 LEU HB2 H 1.860 0.020 2 173 19 19 LEU HB3 H 0.946 0.020 2 174 19 19 LEU HD1 H 1.594 0.020 1 175 19 19 LEU HD2 H 0.477 0.020 1 176 19 19 LEU HG H 0.643 0.020 1 177 19 19 LEU C C 172.582 0.3 1 178 19 19 LEU CA C 50.768 0.3 1 179 19 19 LEU CB C 38.560 0.3 1 180 19 19 LEU CD1 C 22.246 0.3 1 181 19 19 LEU CD2 C 18.981 0.3 1 182 19 19 LEU CG C 22.889 0.3 1 183 19 19 LEU N N 120.893 0.3 1 184 20 20 SER H H 8.372 0.020 1 185 20 20 SER HA H 4.128 0.020 1 186 20 20 SER HB2 H 3.829 0.020 2 187 20 20 SER HB3 H 3.787 0.020 2 188 20 20 SER C C 173.241 0.3 1 189 20 20 SER CA C 58.089 0.3 1 190 20 20 SER CB C 60.734 0.3 1 191 20 20 SER N N 118.037 0.3 1 192 21 21 ASP H H 7.820 0.020 1 193 21 21 ASP HA H 5.056 0.020 1 194 21 21 ASP HB2 H 2.892 0.020 2 195 21 21 ASP HB3 H 2.467 0.020 2 196 21 21 ASP C C 171.393 0.3 1 197 21 21 ASP CA C 51.780 0.3 1 198 21 21 ASP CB C 38.120 0.3 1 199 21 21 ASP CG C 176.236 0.3 1 200 21 21 ASP N N 122.022 0.3 1 201 22 22 ALA H H 8.865 0.020 1 202 22 22 ALA HA H 5.497 0.020 1 203 22 22 ALA HB H 1.237 0.020 1 204 22 22 ALA C C 173.809 0.3 1 205 22 22 ALA CA C 48.020 0.3 1 206 22 22 ALA CB C 22.811 0.3 1 207 22 22 ALA N N 127.136 0.3 1 208 23 23 ILE H H 8.406 0.020 1 209 23 23 ILE HA H 4.214 0.020 1 210 23 23 ILE HB H 1.153 0.020 1 211 23 23 ILE HD1 H 0.255 0.020 1 212 23 23 ILE HG12 H 1.272 0.020 2 213 23 23 ILE HG13 H 0.167 0.020 2 214 23 23 ILE HG2 H 0.015 0.020 1 215 23 23 ILE C C 170.680 0.3 1 216 23 23 ILE CA C 58.133 0.3 1 217 23 23 ILE CB C 38.824 0.3 1 218 23 23 ILE CD1 C 12.003 0.3 1 219 23 23 ILE CG1 C 23.841 0.3 1 220 23 23 ILE CG2 C 14.735 0.3 1 221 23 23 ILE N N 121.225 0.3 1 222 24 24 VAL H H 9.110 0.020 1 223 24 24 VAL HA H 4.307 0.020 1 224 24 24 VAL HB H 1.648 0.020 1 225 24 24 VAL HG1 H 0.386 0.020 1 226 24 24 VAL HG2 H 0.365 0.020 1 227 24 24 VAL C C 172.008 0.3 1 228 24 24 VAL CA C 57.935 0.3 1 229 24 24 VAL CB C 29.849 0.3 1 230 24 24 VAL CG1 C 20.323 0.3 1 231 24 24 VAL CG2 C 16.509 0.3 1 232 24 24 VAL N N 126.272 0.3 1 233 25 25 PHE H H 9.452 0.020 1 234 25 25 PHE HA H 5.208 0.020 1 235 25 25 PHE HB2 H 2.761 0.020 2 236 25 25 PHE HB3 H 2.512 0.020 2 237 25 25 PHE HD1 H 6.727 0.020 1 238 25 25 PHE HD2 H 6.727 0.020 1 239 25 25 PHE HE1 H 6.880 0.020 1 240 25 25 PHE HE2 H 6.880 0.020 1 241 25 25 PHE HZ H 7.387 0.020 1 242 25 25 PHE C C 170.844 0.3 1 243 25 25 PHE CA C 50.966 0.3 1 244 25 25 PHE CB C 37.592 0.3 1 245 25 25 PHE CD1 C 127.914 0.3 1 246 25 25 PHE CE1 C 125.760 0.3 1 247 25 25 PHE CZ C 126.600 0.3 1 248 25 25 PHE N N 129.992 0.3 1 249 26 26 PHE H H 9.499 0.020 1 250 26 26 PHE HA H 4.992 0.020 1 251 26 26 PHE HB2 H 2.878 0.020 2 252 26 26 PHE HB3 H 2.593 0.020 2 253 26 26 PHE HD1 H 6.935 0.020 1 254 26 26 PHE HD2 H 6.935 0.020 1 255 26 26 PHE HE1 H 6.843 0.020 1 256 26 26 PHE HE2 H 6.843 0.020 1 257 26 26 PHE C C 171.030 0.3 1 258 26 26 PHE CA C 54.264 0.3 1 259 26 26 PHE CB C 37.563 0.3 1 260 26 26 PHE CD1 C 127.996 0.3 1 261 26 26 PHE CE1 C 128.900 0.3 1 262 26 26 PHE N N 128.796 0.3 1 263 27 27 HIS H H 8.084 0.020 1 264 27 27 HIS HA H 4.532 0.020 1 265 27 27 HIS HB2 H 2.515 0.020 1 266 27 27 HIS HB3 H 2.515 0.020 1 267 27 27 HIS HD2 H 6.537 0.020 1 268 27 27 HIS C C 167.670 0.3 1 269 27 27 HIS CA C 49.647 0.3 1 270 27 27 HIS CB C 30.201 0.3 1 271 27 27 HIS CD2 C 116.579 0.3 1 272 27 27 HIS N N 116.443 0.3 1 273 28 28 LYS H H 7.135 0.020 1 274 28 28 LYS HA H 4.460 0.020 1 275 28 28 LYS HB2 H 1.857 0.020 2 276 28 28 LYS HB3 H 1.769 0.020 2 277 28 28 LYS HD2 H 1.398 0.020 1 278 28 28 LYS HD3 H 1.398 0.020 1 279 28 28 LYS HE2 H 2.770 0.020 1 280 28 28 LYS HE3 H 2.770 0.020 1 281 28 28 LYS HG2 H 1.093 0.020 2 282 28 28 LYS HG3 H 0.957 0.020 2 283 28 28 LYS C C 172.412 0.3 1 284 28 28 LYS CA C 52.023 0.3 1 285 28 28 LYS CB C 31.972 0.3 1 286 28 28 LYS CD C 26.487 0.3 1 287 28 28 LYS CE C 38.877 0.3 1 288 28 28 LYS CG C 20.566 0.3 1 289 28 28 LYS N N 114.849 0.3 1 290 29 29 ASN H H 8.993 0.020 1 291 29 29 ASN HA H 4.244 0.020 1 292 29 29 ASN HB2 H 2.644 0.020 2 293 29 29 ASN HB3 H 2.544 0.020 2 294 29 29 ASN HD21 H 7.591 0.020 1 295 29 29 ASN HD22 H 6.854 0.020 1 296 29 29 ASN C C 172.509 0.3 1 297 29 29 ASN CA C 52.373 0.3 1 298 29 29 ASN CB C 35.920 0.3 1 299 29 29 ASN CG C 173.242 0.3 1 300 29 29 ASN N N 119.287 0.3 1 301 29 29 ASN ND2 N 113.966 0.3 1 302 30 30 LEU H H 8.372 0.020 1 303 30 30 LEU HA H 4.076 0.020 1 304 30 30 LEU HB2 H 1.574 0.020 2 305 30 30 LEU HB3 H 1.398 0.020 2 306 30 30 LEU HD1 H 0.719 0.020 1 307 30 30 LEU HD2 H 0.666 0.020 1 308 30 30 LEU HG H 1.316 0.020 1 309 30 30 LEU C C 172.646 0.3 1 310 30 30 LEU CA C 51.582 0.3 1 311 30 30 LEU CB C 35.789 0.3 1 312 30 30 LEU CD1 C 21.792 0.3 1 313 30 30 LEU CD2 C 20.313 0.3 1 314 30 30 LEU CG C 24.069 0.3 1 315 30 30 LEU N N 119.033 0.3 1 316 31 31 CYS H H 8.242 0.020 1 317 31 31 CYS HA H 4.726 0.020 1 318 31 31 CYS HB2 H 3.247 0.020 2 319 31 31 CYS HB3 H 3.144 0.020 2 320 31 31 CYS C C 172.588 0.3 1 321 31 31 CYS CA C 48.500 0.3 1 322 31 31 CYS CB C 38.824 0.3 1 323 31 31 CYS N N 118.768 0.3 1 324 32 32 PRO HA H 4.209 0.020 1 325 32 32 PRO HB2 H 2.228 0.020 2 326 32 32 PRO HB3 H 1.628 0.020 2 327 32 32 PRO HD2 H 3.707 0.020 2 328 32 32 PRO HD3 H 3.391 0.020 2 329 32 32 PRO HG2 H 1.881 0.020 2 330 32 32 PRO HG3 H 1.824 0.020 2 331 32 32 PRO C C 176.993 0.3 1 332 32 32 PRO CA C 63.070 0.3 1 333 32 32 PRO CB C 29.233 0.3 1 334 32 32 PRO CD C 47.268 0.3 1 335 32 32 PRO CG C 24.396 0.3 1 336 33 33 HIS H H 9.281 0.020 1 337 33 33 HIS HA H 4.254 0.020 1 338 33 33 HIS HB2 H 3.043 0.020 2 339 33 33 HIS HB3 H 2.920 0.020 2 340 33 33 HIS HD2 H 7.018 0.020 1 341 33 33 HIS HE1 H 8.003 0.020 1 342 33 33 HIS C C 175.052 0.3 1 343 33 33 HIS CA C 54.308 0.3 1 344 33 33 HIS CB C 26.329 0.3 1 345 33 33 HIS CD2 C 116.744 0.3 1 346 33 33 HIS CE1 C 134.132 0.3 1 347 33 33 HIS N N 114.583 0.3 1 348 34 34 CYS H H 8.594 0.020 1 349 34 34 CYS HA H 4.428 0.020 1 350 34 34 CYS HB2 H 4.295 0.020 2 351 34 34 CYS HB3 H 3.200 0.020 2 352 34 34 CYS C C 172.536 0.3 1 353 34 34 CYS CA C 62.222 0.3 1 354 34 34 CYS CB C 30.465 0.3 1 355 34 34 CYS N N 117.639 0.3 1 356 35 35 LYS H H 7.917 0.020 1 357 35 35 LYS HA H 4.034 0.020 1 358 35 35 LYS HB2 H 1.914 0.020 2 359 35 35 LYS HB3 H 1.814 0.020 2 360 35 35 LYS HD2 H 1.601 0.020 1 361 35 35 LYS HD3 H 1.601 0.020 1 362 35 35 LYS HE2 H 2.741 0.020 1 363 35 35 LYS HE3 H 2.741 0.020 1 364 35 35 LYS HG2 H 1.455 0.020 1 365 35 35 LYS HG3 H 1.455 0.020 1 366 35 35 LYS C C 176.495 0.3 1 367 35 35 LYS CA C 55.935 0.3 1 368 35 35 LYS CB C 27.913 0.3 1 369 35 35 LYS CD C 25.117 0.3 1 370 35 35 LYS CE C 39.094 0.3 1 371 35 35 LYS CG C 21.565 0.3 1 372 35 35 LYS N N 120.028 0.3 1 373 36 36 ASN H H 7.742 0.020 1 374 36 36 ASN HA H 4.339 0.020 1 375 36 36 ASN HB2 H 2.842 0.020 2 376 36 36 ASN HB3 H 2.783 0.020 2 377 36 36 ASN HD21 H 7.544 0.020 1 378 36 36 ASN HD22 H 6.793 0.020 1 379 36 36 ASN C C 175.272 0.3 1 380 36 36 ASN CA C 53.604 0.3 1 381 36 36 ASN CB C 35.392 0.3 1 382 36 36 ASN CG C 172.735 0.3 1 383 36 36 ASN N N 117.373 0.3 1 384 36 36 ASN ND2 N 111.520 0.3 1 385 37 37 MET H H 7.685 0.020 1 386 37 37 MET HA H 4.470 0.020 1 387 37 37 MET HB2 H 2.091 0.020 2 388 37 37 MET HB3 H 1.860 0.020 2 389 37 37 MET HE H 1.948 0.020 1 390 37 37 MET HG2 H 2.524 0.020 2 391 37 37 MET HG3 H 2.271 0.020 2 392 37 37 MET C C 174.613 0.3 1 393 37 37 MET CA C 53.250 0.3 1 394 37 37 MET CB C 28.177 0.3 1 395 37 37 MET CE C 24.258 0.3 1 396 37 37 MET CG C 30.170 0.3 1 397 37 37 MET N N 117.904 0.3 1 398 38 38 GLU H H 8.301 0.020 1 399 38 38 GLU HA H 3.135 0.020 1 400 38 38 GLU HB2 H 2.113 0.020 2 401 38 38 GLU HB3 H 1.992 0.020 2 402 38 38 GLU HG2 H 2.234 0.020 2 403 38 38 GLU HG3 H 2.005 0.020 2 404 38 38 GLU C C 175.100 0.3 1 405 38 38 GLU CA C 57.342 0.3 1 406 38 38 GLU CB C 26.687 0.3 1 407 38 38 GLU CD C 180.386 0.3 1 408 38 38 GLU CG C 33.744 0.3 1 409 38 38 GLU N N 121.557 0.3 1 410 39 39 LYS H H 7.091 0.020 1 411 39 39 LYS HA H 4.010 0.020 1 412 39 39 LYS HB2 H 1.881 0.020 2 413 39 39 LYS HB3 H 1.772 0.020 2 414 39 39 LYS HD2 H 1.565 0.020 2 415 39 39 LYS HD3 H 1.447 0.020 2 416 39 39 LYS HE2 H 2.826 0.020 2 417 39 39 LYS HE3 H 2.796 0.020 2 418 39 39 LYS HG2 H 1.518 0.020 2 419 39 39 LYS HG3 H 1.346 0.020 2 420 39 39 LYS C C 176.860 0.3 1 421 39 39 LYS CA C 55.982 0.3 1 422 39 39 LYS CB C 29.057 0.3 1 423 39 39 LYS CD C 26.118 0.3 1 424 39 39 LYS CE C 39.208 0.3 1 425 39 39 LYS CG C 22.111 0.3 1 426 39 39 LYS N N 116.842 0.3 1 427 40 40 VAL H H 7.275 0.020 1 428 40 40 VAL HA H 3.369 0.020 1 429 40 40 VAL HB H 2.110 0.020 1 430 40 40 VAL HG1 H 1.052 0.020 1 431 40 40 VAL HG2 H 0.510 0.020 1 432 40 40 VAL C C 175.591 0.3 1 433 40 40 VAL CA C 64.069 0.3 1 434 40 40 VAL CB C 28.736 0.3 1 435 40 40 VAL CG1 C 19.857 0.3 1 436 40 40 VAL CG2 C 17.581 0.3 1 437 40 40 VAL N N 120.959 0.3 1 438 41 41 LEU H H 8.207 0.020 1 439 41 41 LEU HA H 3.645 0.020 1 440 41 41 LEU HB2 H 1.504 0.020 2 441 41 41 LEU HB3 H 1.020 0.020 2 442 41 41 LEU HD1 H -0.124 0.020 1 443 41 41 LEU HD2 H 0.340 0.020 1 444 41 41 LEU HG H 1.199 0.020 1 445 41 41 LEU C C 176.083 0.3 1 446 41 41 LEU CA C 55.011 0.3 1 447 41 41 LEU CB C 38.824 0.3 1 448 41 41 LEU CD1 C 21.792 0.3 1 449 41 41 LEU CD2 C 19.971 0.3 1 450 41 41 LEU CG C 23.841 0.3 1 451 41 41 LEU N N 119.963 0.3 1 452 42 42 ASP H H 8.018 0.020 1 453 42 42 ASP HA H 4.182 0.020 1 454 42 42 ASP HB2 H 2.652 0.020 2 455 42 42 ASP HB3 H 2.546 0.020 2 456 42 42 ASP C C 176.272 0.3 1 457 42 42 ASP CA C 54.374 0.3 1 458 42 42 ASP CB C 38.208 0.3 1 459 42 42 ASP CG C 175.713 0.3 1 460 42 42 ASP N N 119.963 0.3 1 461 43 43 LYS H H 7.427 0.020 1 462 43 43 LYS HA H 3.866 0.020 1 463 43 43 LYS HB2 H 1.772 0.020 2 464 43 43 LYS HB3 H 1.882 0.020 2 465 43 43 LYS HD2 H 1.453 0.020 2 466 43 43 LYS HD3 H 1.565 0.020 2 467 43 43 LYS HE2 H 2.742 0.020 1 468 43 43 LYS HE3 H 2.742 0.020 1 469 43 43 LYS HG2 H 1.345 0.020 1 470 43 43 LYS HG3 H 1.345 0.020 1 471 43 43 LYS C C 176.674 0.3 1 472 43 43 LYS CA C 56.111 0.3 1 473 43 43 LYS CB C 29.321 0.3 1 474 43 43 LYS CD C 26.004 0.3 1 475 43 43 LYS CE C 38.980 0.3 1 476 43 43 LYS CG C 22.269 0.3 1 477 43 43 LYS N N 119.100 0.3 1 478 44 44 PHE H H 8.336 0.020 1 479 44 44 PHE HA H 3.923 0.020 1 480 44 44 PHE HB2 H 2.907 0.020 2 481 44 44 PHE HB3 H 2.776 0.020 2 482 44 44 PHE HD1 H 6.752 0.020 1 483 44 44 PHE HD2 H 6.752 0.020 1 484 44 44 PHE HE1 H 6.607 0.020 1 485 44 44 PHE HE2 H 6.607 0.020 1 486 44 44 PHE HZ H 5.829 0.020 1 487 44 44 PHE C C 174.584 0.3 1 488 44 44 PHE CA C 58.137 0.3 1 489 44 44 PHE CB C 37.289 0.3 1 490 44 44 PHE CD1 C 128.325 0.3 1 491 44 44 PHE CE1 C 127.175 0.3 1 492 44 44 PHE CZ C 125.760 0.3 1 493 44 44 PHE N N 120.727 0.3 1 494 45 45 GLY H H 8.688 0.020 1 495 45 45 GLY HA2 H 3.543 0.020 2 496 45 45 GLY HA3 H 3.223 0.020 2 497 45 45 GLY C C 172.852 0.3 1 498 45 45 GLY CA C 43.975 0.3 1 499 45 45 GLY N N 106.547 0.3 1 500 46 46 ALA H H 7.080 0.020 1 501 46 46 ALA HA H 3.888 0.020 1 502 46 46 ALA HB H 1.241 0.020 1 503 46 46 ALA C C 176.266 0.3 1 504 46 46 ALA CA C 51.142 0.3 1 505 46 46 ALA CB C 15.330 0.3 1 506 46 46 ALA N N 120.428 0.3 1 507 47 47 ARG H H 6.813 0.020 1 508 47 47 ARG HA H 4.102 0.020 1 509 47 47 ARG HB2 H 1.692 0.020 2 510 47 47 ARG HB3 H 1.501 0.020 2 511 47 47 ARG HD2 H 2.935 0.020 1 512 47 47 ARG HD3 H 2.935 0.020 1 513 47 47 ARG HE H 7.028 0.020 1 514 47 47 ARG HG2 H 1.420 0.020 1 515 47 47 ARG HG3 H 1.420 0.020 1 516 47 47 ARG C C 172.227 0.3 1 517 47 47 ARG CA C 52.505 0.3 1 518 47 47 ARG CB C 27.561 0.3 1 519 47 47 ARG CD C 40.232 0.3 1 520 47 47 ARG CG C 23.955 0.3 1 521 47 47 ARG N N 114.716 0.3 1 522 47 47 ARG NE N 84.340 0.3 1 523 48 48 ALA H H 7.104 0.020 1 524 48 48 ALA HA H 4.492 0.020 1 525 48 48 ALA HB H 0.115 0.020 1 526 48 48 ALA C C 170.885 0.3 1 527 48 48 ALA CA C 46.811 0.3 1 528 48 48 ALA CB C 14.978 0.3 1 529 48 48 ALA N N 124.147 0.3 1 530 49 49 PRO HA H 4.229 0.020 1 531 49 49 PRO HB2 H 2.083 0.020 2 532 49 49 PRO HB3 H 1.743 0.020 2 533 49 49 PRO HD2 H 3.389 0.020 2 534 49 49 PRO HD3 H 2.971 0.020 2 535 49 49 PRO HG2 H 1.698 0.020 2 536 49 49 PRO HG3 H 1.622 0.020 2 537 49 49 PRO C C 174.227 0.3 1 538 49 49 PRO CA C 61.519 0.3 1 539 49 49 PRO CB C 28.705 0.3 1 540 49 49 PRO CD C 47.382 0.3 1 541 49 49 PRO CG C 24.053 0.3 1 542 50 50 GLN H H 8.888 0.020 1 543 50 50 GLN HA H 4.115 0.020 1 544 50 50 GLN HB2 H 1.926 0.020 1 545 50 50 GLN HB3 H 1.926 0.020 1 546 50 50 GLN HE21 H 7.332 0.020 1 547 50 50 GLN HE22 H 6.957 0.020 1 548 50 50 GLN HG2 H 2.401 0.020 2 549 50 50 GLN HG3 H 2.102 0.020 2 550 50 50 GLN C C 172.369 0.3 1 551 50 50 GLN CA C 53.648 0.3 1 552 50 50 GLN CB C 23.689 0.3 1 553 50 50 GLN CD C 178.430 0.3 1 554 50 50 GLN CG C 30.035 0.3 1 555 50 50 GLN N N 118.037 0.3 1 556 50 50 GLN NE2 N 111.188 0.3 1 557 51 51 VAL H H 7.269 0.020 1 558 51 51 VAL HA H 3.749 0.020 1 559 51 51 VAL HB H 1.796 0.020 1 560 51 51 VAL HG1 H 0.601 0.020 1 561 51 51 VAL HG2 H 0.638 0.020 1 562 51 51 VAL C C 172.187 0.3 1 563 51 51 VAL CA C 59.210 0.3 1 564 51 51 VAL CB C 29.497 0.3 1 565 51 51 VAL CG1 C 19.971 0.3 1 566 51 51 VAL CG2 C 17.808 0.3 1 567 51 51 VAL N N 122.686 0.3 1 568 52 52 ALA H H 8.255 0.020 1 569 52 52 ALA HA H 4.388 0.020 1 570 52 52 ALA HB H 1.317 0.020 1 571 52 52 ALA C C 173.679 0.3 1 572 52 52 ALA CA C 48.943 0.3 1 573 52 52 ALA CB C 15.682 0.3 1 574 52 52 ALA N N 131.652 0.3 1 575 53 53 ILE H H 8.782 0.020 1 576 53 53 ILE HA H 5.048 0.020 1 577 53 53 ILE HB H 1.622 0.020 1 578 53 53 ILE HD1 H 0.696 0.020 1 579 53 53 ILE HG12 H 1.606 0.020 2 580 53 53 ILE HG13 H 0.626 0.020 2 581 53 53 ILE HG2 H 0.654 0.020 1 582 53 53 ILE C C 172.580 0.3 1 583 53 53 ILE CA C 57.957 0.3 1 584 53 53 ILE CB C 35.216 0.3 1 585 53 53 ILE CD1 C 10.875 0.3 1 586 53 53 ILE CG1 C 25.046 0.3 1 587 53 53 ILE CG2 C 15.713 0.3 1 588 53 53 ILE N N 127.800 0.3 1 589 54 54 SER H H 8.782 0.020 1 590 54 54 SER HA H 5.363 0.020 1 591 54 54 SER HB2 H 3.819 0.020 2 592 54 54 SER HB3 H 3.603 0.020 2 593 54 54 SER C C 169.993 0.3 1 594 54 54 SER CA C 54.396 0.3 1 595 54 54 SER CB C 63.902 0.3 1 596 54 54 SER N N 123.815 0.3 1 597 55 55 SER H H 9.146 0.020 1 598 55 55 SER HA H 5.487 0.020 1 599 55 55 SER HB2 H 3.425 0.020 1 600 55 55 SER HB3 H 3.425 0.020 1 601 55 55 SER C C 169.108 0.3 1 602 55 55 SER CA C 52.989 0.3 1 603 55 55 SER CB C 64.262 0.3 1 604 55 55 SER N N 115.181 0.3 1 605 56 56 VAL H H 8.136 0.020 1 606 56 56 VAL HA H 3.891 0.020 1 607 56 56 VAL HB H 0.094 0.020 1 608 56 56 VAL HG1 H 0.020 0.020 1 609 56 56 VAL HG2 H 0.330 0.020 1 610 56 56 VAL C C 171.450 0.3 1 611 56 56 VAL CA C 57.298 0.3 1 612 56 56 VAL CB C 33.355 0.3 1 613 56 56 VAL CG1 C 20.085 0.3 1 614 56 56 VAL CG2 C 19.402 0.3 1 615 56 56 VAL N N 118.436 0.3 1 616 57 57 ASP H H 8.137 0.020 1 617 57 57 ASP HA H 4.192 0.020 1 618 57 57 ASP HB2 H 2.682 0.020 2 619 57 57 ASP HB3 H 2.284 0.020 2 620 57 57 ASP C C 173.911 0.3 1 621 57 57 ASP CA C 49.845 0.3 1 622 57 57 ASP CB C 37.592 0.3 1 623 57 57 ASP CG C 176.906 0.3 1 624 57 57 ASP N N 126.605 0.3 1 625 58 58 SER H H 9.086 0.020 1 626 58 58 SER HA H 3.646 0.020 1 627 58 58 SER HB2 H 4.171 0.020 2 628 58 58 SER HB3 H 3.509 0.020 2 629 58 58 SER C C 173.390 0.3 1 630 58 58 SER CA C 58.925 0.3 1 631 58 58 SER CB C 60.822 0.3 1 632 58 58 SER N N 125.343 0.3 1 633 59 59 GLU H H 7.858 0.020 1 634 59 59 GLU HA H 3.891 0.020 1 635 59 59 GLU HB2 H 1.889 0.020 1 636 59 59 GLU HB3 H 1.889 0.020 1 637 59 59 GLU HG2 H 2.186 0.020 2 638 59 59 GLU HG3 H 1.997 0.020 2 639 59 59 GLU C C 174.983 0.3 1 640 59 59 GLU CA C 55.103 0.3 1 641 59 59 GLU CB C 26.681 0.3 1 642 59 59 GLU CD C 181.089 0.3 1 643 59 59 GLU CG C 35.110 0.3 1 644 59 59 GLU N N 120.574 0.3 1 645 60 60 ALA H H 7.279 0.020 1 646 60 60 ALA HA H 4.194 0.020 1 647 60 60 ALA HB H 1.275 0.020 1 648 60 60 ALA C C 175.441 0.3 1 649 60 60 ALA CA C 49.823 0.3 1 650 60 60 ALA CB C 17.002 0.3 1 651 60 60 ALA N N 120.229 0.3 1 652 61 61 ARG H H 6.799 0.020 1 653 61 61 ARG HA H 5.003 0.020 1 654 61 61 ARG HB2 H 1.852 0.020 2 655 61 61 ARG HB3 H 1.346 0.020 2 656 61 61 ARG HD2 H 3.213 0.020 1 657 61 61 ARG HD3 H 3.213 0.020 1 658 61 61 ARG HE H 8.107 0.020 1 659 61 61 ARG HG2 H 1.690 0.020 2 660 61 61 ARG HG3 H 1.091 0.020 2 661 61 61 ARG C C 170.901 0.3 1 662 61 61 ARG CA C 47.756 0.3 1 663 61 61 ARG CB C 25.361 0.3 1 664 61 61 ARG CD C 37.045 0.3 1 665 61 61 ARG CG C 21.678 0.3 1 666 61 61 ARG N N 113.912 0.3 1 667 61 61 ARG NE N 80.160 0.3 1 668 62 62 PRO HA H 4.168 0.020 1 669 62 62 PRO HB2 H 2.086 0.020 2 670 62 62 PRO HB3 H 1.777 0.020 2 671 62 62 PRO HD2 H 3.463 0.020 2 672 62 62 PRO HD3 H 3.173 0.020 2 673 62 62 PRO HG2 H 1.888 0.020 1 674 62 62 PRO HG3 H 1.888 0.020 1 675 62 62 PRO C C 176.839 0.3 1 676 62 62 PRO CA C 62.662 0.3 1 677 62 62 PRO CB C 27.913 0.3 1 678 62 62 PRO CD C 47.154 0.3 1 679 62 62 PRO CG C 24.396 0.3 1 680 63 63 GLU H H 9.567 0.020 1 681 63 63 GLU HA H 4.036 0.020 1 682 63 63 GLU HB2 H 1.925 0.020 2 683 63 63 GLU HB3 H 1.866 0.020 2 684 63 63 GLU HG2 H 2.348 0.020 2 685 63 63 GLU HG3 H 2.087 0.020 2 686 63 63 GLU C C 175.602 0.3 1 687 63 63 GLU CA C 55.627 0.3 1 688 63 63 GLU CB C 23.953 0.3 1 689 63 63 GLU CD C 181.512 0.3 1 690 63 63 GLU CG C 32.754 0.3 1 691 63 63 GLU N N 122.155 0.3 1 692 64 64 LEU H H 7.222 0.020 1 693 64 64 LEU HA H 4.192 0.020 1 694 64 64 LEU HB2 H 1.731 0.020 2 695 64 64 LEU HB3 H 1.556 0.020 2 696 64 64 LEU HD1 H 0.775 0.020 1 697 64 64 LEU HD2 H 0.837 0.020 1 698 64 64 LEU HG H 1.565 0.020 1 699 64 64 LEU C C 175.176 0.3 1 700 64 64 LEU CA C 53.714 0.3 1 701 64 64 LEU CB C 39.088 0.3 1 702 64 64 LEU CD1 C 22.567 0.3 1 703 64 64 LEU CD2 C 21.045 0.3 1 704 64 64 LEU CG C 24.228 0.3 1 705 64 64 LEU N N 123.549 0.3 1 706 65 65 MET H H 6.788 0.020 1 707 65 65 MET HA H 3.773 0.020 1 708 65 65 MET HB2 H 1.616 0.020 1 709 65 65 MET HB3 H 1.616 0.020 1 710 65 65 MET HE H 1.963 0.020 1 711 65 65 MET HG2 H 2.198 0.020 2 712 65 65 MET HG3 H 2.062 0.020 2 713 65 65 MET C C 174.251 0.3 1 714 65 65 MET CA C 56.242 0.3 1 715 65 65 MET CB C 28.931 0.3 1 716 65 65 MET CE C 26.533 0.3 1 717 65 65 MET CG C 32.819 0.3 1 718 65 65 MET N N 116.509 0.3 1 719 66 66 LYS H H 6.801 0.020 1 720 66 66 LYS HA H 3.767 0.020 1 721 66 66 LYS HB2 H 1.616 0.020 1 722 66 66 LYS HB3 H 1.616 0.020 1 723 66 66 LYS HD2 H 1.450 0.020 1 724 66 66 LYS HD3 H 1.450 0.020 1 725 66 66 LYS HE2 H 2.741 0.020 1 726 66 66 LYS HE3 H 2.741 0.020 1 727 66 66 LYS HG2 H 1.236 0.020 2 728 66 66 LYS HG3 H 1.165 0.020 2 729 66 66 LYS C C 177.250 0.3 1 730 66 66 LYS CA C 55.723 0.3 1 731 66 66 LYS CB C 28.860 0.3 1 732 66 66 LYS CD C 26.186 0.3 1 733 66 66 LYS CE C 38.752 0.3 1 734 66 66 LYS CG C 21.766 0.3 1 735 66 66 LYS N N 116.459 0.3 1 736 67 67 GLU H H 7.550 0.020 1 737 67 67 GLU HA H 3.773 0.020 1 738 67 67 GLU HB2 H 1.962 0.020 1 739 67 67 GLU HB3 H 1.962 0.020 1 740 67 67 GLU HG2 H 2.203 0.020 2 741 67 67 GLU HG3 H 2.064 0.020 2 742 67 67 GLU C C 175.464 0.3 1 743 67 67 GLU CA C 56.396 0.3 1 744 67 67 GLU CB C 26.681 0.3 1 745 67 67 GLU CD C 179.223 0.3 1 746 67 67 GLU CG C 32.833 0.3 1 747 67 67 GLU N N 119.963 0.3 1 748 68 68 LEU H H 7.474 0.020 1 749 68 68 LEU HA H 4.106 0.020 1 750 68 68 LEU HB2 H 1.669 0.020 2 751 68 68 LEU HB3 H 1.417 0.020 2 752 68 68 LEU HD1 H 0.817 0.020 1 753 68 68 LEU HD2 H 0.847 0.020 1 754 68 68 LEU HG H 1.500 0.020 1 755 68 68 LEU C C 174.364 0.3 1 756 68 68 LEU CA C 52.461 0.3 1 757 68 68 LEU CB C 40.496 0.3 1 758 68 68 LEU CD1 C 24.131 0.3 1 759 68 68 LEU CD2 C 20.690 0.3 1 760 68 68 LEU CG C 27.459 0.3 1 761 68 68 LEU N N 116.509 0.3 1 762 69 69 GLY H H 7.527 0.020 1 763 69 69 GLY HA2 H 3.917 0.020 2 764 69 69 GLY HA3 H 3.654 0.020 2 765 69 69 GLY C C 170.950 0.3 1 766 69 69 GLY CA C 43.755 0.3 1 767 69 69 GLY N N 107.278 0.3 1 768 70 70 PHE H H 7.490 0.020 1 769 70 70 PHE HA H 4.892 0.020 1 770 70 70 PHE HB2 H 2.825 0.020 2 771 70 70 PHE HB3 H 2.565 0.020 2 772 70 70 PHE HD1 H 6.690 0.020 1 773 70 70 PHE HD2 H 6.690 0.020 1 774 70 70 PHE HE1 H 6.324 0.020 1 775 70 70 PHE HE2 H 6.324 0.020 1 776 70 70 PHE HZ H 4.763 0.020 1 777 70 70 PHE C C 170.199 0.3 1 778 70 70 PHE CA C 52.681 0.3 1 779 70 70 PHE CB C 38.384 0.3 1 780 70 70 PHE CD1 C 130.050 0.3 1 781 70 70 PHE CE1 C 126.682 0.3 1 782 70 70 PHE N N 115.513 0.3 1 783 71 71 GLU H H 8.459 0.020 1 784 71 71 GLU HA H 4.294 0.020 1 785 71 71 GLU HB2 H 1.803 0.020 2 786 71 71 GLU HB3 H 1.682 0.020 2 787 71 71 GLU HG2 H 1.899 0.020 2 788 71 71 GLU HG3 H 1.953 0.020 2 789 71 71 GLU C C 172.412 0.3 1 790 71 71 GLU CA C 52.989 0.3 1 791 71 71 GLU CB C 29.937 0.3 1 792 71 71 GLU CD C 181.081 0.3 1 793 71 71 GLU CG C 32.833 0.3 1 794 71 71 GLU N N 115.181 0.3 1 795 72 72 ARG H H 7.621 0.020 1 796 72 72 ARG HA H 4.531 0.020 1 797 72 72 ARG HB2 H 1.657 0.020 2 798 72 72 ARG HB3 H 1.488 0.020 2 799 72 72 ARG HD2 H 2.978 0.020 1 800 72 72 ARG HD3 H 2.978 0.020 1 801 72 72 ARG HE H 7.004 0.020 1 802 72 72 ARG HG2 H 1.420 0.020 1 803 72 72 ARG HG3 H 1.420 0.020 1 804 72 72 ARG C C 172.000 0.3 1 805 72 72 ARG CA C 52.065 0.3 1 806 72 72 ARG CB C 30.215 0.3 1 807 72 72 ARG CD C 40.346 0.3 1 808 72 72 ARG CG C 23.967 0.3 1 809 72 72 ARG N N 119.299 0.3 1 810 72 72 ARG NE N 83.260 0.3 1 811 73 73 VAL H H 8.149 0.020 1 812 73 73 VAL HA H 4.314 0.020 1 813 73 73 VAL HB H 2.089 0.020 1 814 73 73 VAL HG1 H 0.758 0.020 1 815 73 73 VAL HG2 H 0.702 0.020 1 816 73 73 VAL C C 170.123 0.3 1 817 73 73 VAL CA C 55.495 0.3 1 818 73 73 VAL CB C 30.729 0.3 1 819 73 73 VAL CG1 C 20.426 0.3 1 820 73 73 VAL CG2 C 14.963 0.3 1 821 73 73 VAL N N 112.525 0.3 1 822 74 74 PRO HA H 4.931 0.020 1 823 74 74 PRO HB2 H 2.476 0.020 2 824 74 74 PRO HB3 H 2.350 0.020 2 825 74 74 PRO HD2 H 3.814 0.020 2 826 74 74 PRO HD3 H 3.234 0.020 2 827 74 74 PRO HG2 H 2.047 0.020 2 828 74 74 PRO HG3 H 1.653 0.020 2 829 74 74 PRO C C 172.605 0.3 1 830 74 74 PRO CA C 59.276 0.3 1 831 74 74 PRO CB C 33.280 0.3 1 832 74 74 PRO CD C 48.297 0.3 1 833 74 74 PRO CG C 21.194 0.3 1 834 75 75 THR H H 8.123 0.020 1 835 75 75 THR HA H 5.069 0.020 1 836 75 75 THR HB H 3.054 0.020 1 837 75 75 THR HG2 H -0.473 0.020 1 838 75 75 THR C C 169.113 0.3 1 839 75 75 THR CA C 59.694 0.3 1 840 75 75 THR CB C 72.085 0.3 1 841 75 75 THR CG2 C 18.264 0.3 1 842 75 75 THR N N 118.967 0.3 1 843 76 76 LEU H H 9.368 0.020 1 844 76 76 LEU HA H 4.964 0.020 1 845 76 76 LEU HB2 H 1.711 0.020 2 846 76 76 LEU HB3 H 0.662 0.020 2 847 76 76 LEU HD1 H 1.855 0.020 1 848 76 76 LEU HD2 H 0.601 0.020 1 849 76 76 LEU HG H 0.623 0.020 1 850 76 76 LEU C C 171.629 0.3 1 851 76 76 LEU CA C 50.592 0.3 1 852 76 76 LEU CB C 41.992 0.3 1 853 76 76 LEU CD1 C 23.315 0.3 1 854 76 76 LEU CD2 C 21.150 0.3 1 855 76 76 LEU CG C 23.633 0.3 1 856 76 76 LEU N N 126.007 0.3 1 857 77 77 VAL H H 8.970 0.020 1 858 77 77 VAL HA H 4.450 0.020 1 859 77 77 VAL HB H 1.904 0.020 1 860 77 77 VAL HG1 H 0.711 0.020 1 861 77 77 VAL HG2 H 0.634 0.020 1 862 77 77 VAL C C 171.849 0.3 1 863 77 77 VAL CA C 58.573 0.3 1 864 77 77 VAL CB C 30.641 0.3 1 865 77 77 VAL CG1 C 19.857 0.3 1 866 77 77 VAL CG2 C 19.174 0.3 1 867 77 77 VAL N N 123.217 0.3 1 868 78 78 PHE H H 9.192 0.020 1 869 78 78 PHE HA H 4.808 0.020 1 870 78 78 PHE HB2 H 2.900 0.020 2 871 78 78 PHE HB3 H 2.670 0.020 2 872 78 78 PHE HD1 H 7.098 0.020 1 873 78 78 PHE HD2 H 7.098 0.020 1 874 78 78 PHE HE1 H 7.323 0.020 1 875 78 78 PHE HE2 H 7.323 0.020 1 876 78 78 PHE C C 172.137 0.3 1 877 78 78 PHE CA C 54.110 0.3 1 878 78 78 PHE CB C 36.976 0.3 1 879 78 78 PHE CD1 C 129.957 0.3 1 880 78 78 PHE N N 126.140 0.3 1 881 79 79 ILE H H 9.016 0.020 1 882 79 79 ILE HA H 4.610 0.020 1 883 79 79 ILE HB H 1.473 0.020 1 884 79 79 ILE HD1 H 0.003 0.020 1 885 79 79 ILE HG12 H 0.823 0.020 2 886 79 79 ILE HG13 H 0.732 0.020 2 887 79 79 ILE HG2 H 0.654 0.020 1 888 79 79 ILE C C 172.066 0.3 1 889 79 79 ILE CA C 55.730 0.3 1 890 79 79 ILE CB C 35.920 0.3 1 891 79 79 ILE CD1 C 9.234 0.3 1 892 79 79 ILE CG1 C 24.518 0.3 1 893 79 79 ILE CG2 C 14.791 0.3 1 894 79 79 ILE N N 125.475 0.3 1 895 80 80 ARG H H 8.688 0.020 1 896 80 80 ARG HA H 4.877 0.020 1 897 80 80 ARG HB2 H 1.498 0.020 2 898 80 80 ARG HB3 H 1.181 0.020 2 899 80 80 ARG HD2 H 2.842 0.020 2 900 80 80 ARG HD3 H 2.750 0.020 2 901 80 80 ARG HE H 7.020 0.020 1 902 80 80 ARG HG2 H 1.378 0.020 2 903 80 80 ARG HG3 H 1.204 0.020 2 904 80 80 ARG C C 173.127 0.3 1 905 80 80 ARG CA C 50.462 0.3 1 906 80 80 ARG CB C 29.819 0.3 1 907 80 80 ARG CD C 39.757 0.3 1 908 80 80 ARG CG C 23.825 0.3 1 909 80 80 ARG N N 126.206 0.3 1 910 80 80 ARG NE N 83.210 0.3 1 911 81 81 ASP H H 9.850 0.020 1 912 81 81 ASP HA H 4.263 0.020 1 913 81 81 ASP HB2 H 2.776 0.020 2 914 81 81 ASP HB3 H 2.568 0.020 2 915 81 81 ASP C C 173.155 0.3 1 916 81 81 ASP CA C 52.901 0.3 1 917 81 81 ASP CB C 36.624 0.3 1 918 81 81 ASP CG C 178.325 0.3 1 919 81 81 ASP N N 128.663 0.3 1 920 82 82 GLY H H 7.940 0.020 1 921 82 82 GLY HA2 H 4.104 0.020 2 922 82 82 GLY HA3 H 3.834 0.020 2 923 82 82 GLY C C 170.474 0.3 1 924 82 82 GLY CA C 43.755 0.3 1 925 82 82 GLY N N 103.027 0.3 1 926 83 83 LYS H H 7.374 0.020 1 927 83 83 LYS HA H 4.516 0.020 1 928 83 83 LYS HB2 H 1.572 0.020 1 929 83 83 LYS HB3 H 1.572 0.020 1 930 83 83 LYS HD2 H 1.559 0.020 2 931 83 83 LYS HD3 H 1.483 0.020 2 932 83 83 LYS HE2 H 2.862 0.020 1 933 83 83 LYS HE3 H 2.862 0.020 1 934 83 83 LYS HG2 H 1.249 0.020 1 935 83 83 LYS HG3 H 1.249 0.020 1 936 83 83 LYS C C 172.935 0.3 1 937 83 83 LYS CA C 50.482 0.3 1 938 83 83 LYS CB C 32.489 0.3 1 939 83 83 LYS CD C 25.549 0.3 1 940 83 83 LYS CE C 39.208 0.3 1 941 83 83 LYS CG C 21.565 0.3 1 942 83 83 LYS N N 117.506 0.3 1 943 84 84 VAL H H 8.759 0.020 1 944 84 84 VAL HA H 3.622 0.020 1 945 84 84 VAL HB H 1.851 0.020 1 946 84 84 VAL HG1 H 0.685 0.020 1 947 84 84 VAL HG2 H 0.635 0.020 1 948 84 84 VAL C C 172.935 0.3 1 949 84 84 VAL CA C 61.431 0.3 1 950 84 84 VAL CB C 27.913 0.3 1 951 84 84 VAL CG1 C 18.405 0.3 1 952 84 84 VAL CG2 C 18.036 0.3 1 953 84 84 VAL N N 122.487 0.3 1 954 85 85 ALA H H 9.179 0.020 1 955 85 85 ALA HA H 4.322 0.020 1 956 85 85 ALA HB H 1.094 0.020 1 957 85 85 ALA C C 174.609 0.3 1 958 85 85 ALA CA C 49.603 0.3 1 959 85 85 ALA CB C 18.234 0.3 1 960 85 85 ALA N N 133.512 0.3 1 961 86 86 LYS H H 7.338 0.020 1 962 86 86 LYS HA H 4.326 0.020 1 963 86 86 LYS HB2 H 1.585 0.020 2 964 86 86 LYS HB3 H 1.264 0.020 2 965 86 86 LYS HD2 H 1.489 0.020 1 966 86 86 LYS HD3 H 1.489 0.020 1 967 86 86 LYS HE2 H 2.868 0.020 1 968 86 86 LYS HE3 H 2.868 0.020 1 969 86 86 LYS HG2 H 1.091 0.020 2 970 86 86 LYS HG3 H 0.960 0.020 2 971 86 86 LYS C C 170.158 0.3 1 972 86 86 LYS CA C 52.549 0.3 1 973 86 86 LYS CB C 32.049 0.3 1 974 86 86 LYS CD C 25.009 0.3 1 975 86 86 LYS CE C 39.102 0.3 1 976 86 86 LYS CG C 21.678 0.3 1 977 86 86 LYS N N 115.513 0.3 1 978 87 87 VAL H H 8.605 0.020 1 979 87 87 VAL HA H 4.613 0.020 1 980 87 87 VAL HB H 1.769 0.020 1 981 87 87 VAL HG1 H 0.367 0.020 1 982 87 87 VAL HG2 H 0.798 0.020 1 983 87 87 VAL C C 171.931 0.3 1 984 87 87 VAL CA C 59.078 0.3 1 985 87 87 VAL CB C 30.993 0.3 1 986 87 87 VAL CG1 C 18.728 0.3 1 987 87 87 VAL CG2 C 18.104 0.3 1 988 87 87 VAL N N 127.003 0.3 1 989 88 88 PHE H H 9.240 0.020 1 990 88 88 PHE HA H 4.632 0.020 1 991 88 88 PHE HB2 H 2.813 0.020 2 992 88 88 PHE HB3 H 2.547 0.020 2 993 88 88 PHE HD1 H 6.859 0.020 1 994 88 88 PHE HD2 H 6.859 0.020 1 995 88 88 PHE HE1 H 7.009 0.020 1 996 88 88 PHE HE2 H 7.009 0.020 1 997 88 88 PHE C C 170.777 0.3 1 998 88 88 PHE CA C 54.444 0.3 1 999 88 88 PHE CB C 40.630 0.3 1 1000 88 88 PHE CD1 C 128.325 0.3 1 1001 88 88 PHE N N 127.468 0.3 1 1002 89 89 SER H H 8.302 0.020 1 1003 89 89 SER HA H 4.878 0.020 1 1004 89 89 SER HB2 H 3.346 0.020 2 1005 89 89 SER HB3 H 3.095 0.020 2 1006 89 89 SER C C 168.453 0.3 1 1007 89 89 SER CA C 54.354 0.3 1 1008 89 89 SER CB C 60.727 0.3 1 1009 89 89 SER N N 126.206 0.3 1 1010 90 90 GLY H H 7.596 0.020 1 1011 90 90 GLY HA2 H 4.115 0.020 2 1012 90 90 GLY HA3 H 3.458 0.020 2 1013 90 90 GLY C C 168.440 0.3 1 1014 90 90 GLY CA C 40.809 0.3 1 1015 90 90 GLY N N 111.993 0.3 1 1016 91 91 ILE H H 7.976 0.020 1 1017 91 91 ILE HA H 4.537 0.020 1 1018 91 91 ILE HB H 1.532 0.020 1 1019 91 91 ILE HD1 H 0.501 0.020 1 1020 91 91 ILE HG12 H 0.880 0.020 2 1021 91 91 ILE HG13 H 1.146 0.020 2 1022 91 91 ILE HG2 H 0.613 0.020 1 1023 91 91 ILE C C 172.151 0.3 1 1024 91 91 ILE CA C 56.638 0.3 1 1025 91 91 ILE CB C 37.328 0.3 1 1026 91 91 ILE CD1 C 10.296 0.3 1 1027 91 91 ILE CG1 C 23.727 0.3 1 1028 91 91 ILE CG2 C 15.304 0.3 1 1029 91 91 ILE N N 114.650 0.3 1 1030 92 92 MET H H 7.346 0.020 1 1031 92 92 MET HA H 4.549 0.020 1 1032 92 92 MET HB2 H 1.832 0.020 2 1033 92 92 MET HB3 H 1.496 0.020 2 1034 92 92 MET HE H 1.241 0.020 1 1035 92 92 MET HG2 H 2.009 0.020 1 1036 92 92 MET HG3 H 2.009 0.020 1 1037 92 92 MET C C 171.203 0.3 1 1038 92 92 MET CA C 51.758 0.3 1 1039 92 92 MET CB C 34.424 0.3 1 1040 92 92 MET CE C 14.658 0.3 1 1041 92 92 MET CG C 28.503 0.3 1 1042 92 92 MET N N 120.694 0.3 1 1043 93 93 ASN H H 8.758 0.020 1 1044 93 93 ASN HA H 4.798 0.020 1 1045 93 93 ASN HB2 H 3.154 0.020 2 1046 93 93 ASN HB3 H 2.589 0.020 2 1047 93 93 ASN HD21 H 7.357 0.020 1 1048 93 93 ASN HD22 H 6.652 0.020 1 1049 93 93 ASN C C 171.277 0.3 1 1050 93 93 ASN CA C 48.438 0.3 1 1051 93 93 ASN CB C 34.313 0.3 1 1052 93 93 ASN CG C 172.765 0.3 1 1053 93 93 ASN N N 119.830 0.3 1 1054 93 93 ASN ND2 N 112.455 0.3 1 1055 94 94 PRO HA H 3.886 0.020 1 1056 94 94 PRO HB2 H 2.263 0.020 2 1057 94 94 PRO HB3 H 1.839 0.020 2 1058 94 94 PRO HD2 H 3.777 0.020 2 1059 94 94 PRO HD3 H 3.728 0.020 2 1060 94 94 PRO HG2 H 2.139 0.020 2 1061 94 94 PRO HG3 H 1.862 0.020 2 1062 94 94 PRO CA C 64.166 0.3 1 1063 94 94 PRO CB C 29.145 0.3 1 1064 94 94 PRO CD C 47.611 0.3 1 1065 94 94 PRO CG C 25.769 0.3 1 1066 95 95 ARG H H 7.867 0.020 1 1067 95 95 ARG HA H 3.912 0.020 1 1068 95 95 ARG HB2 H 1.732 0.020 2 1069 95 95 ARG HB3 H 1.694 0.020 2 1070 95 95 ARG HD2 H 3.023 0.020 1 1071 95 95 ARG HD3 H 3.023 0.020 1 1072 95 95 ARG HE H 7.098 0.020 1 1073 95 95 ARG HG2 H 1.523 0.020 2 1074 95 95 ARG HG3 H 1.441 0.020 2 1075 95 95 ARG C C 176.868 0.3 1 1076 95 95 ARG CA C 56.510 0.3 1 1077 95 95 ARG CB C 26.285 0.3 1 1078 95 95 ARG CD C 40.037 0.3 1 1079 95 95 ARG CG C 24.156 0.3 1 1080 95 95 ARG N N 118.968 0.3 1 1081 95 95 ARG NE N 84.340 0.3 1 1082 96 96 GLU H H 8.254 0.020 1 1083 96 96 GLU HA H 3.720 0.020 1 1084 96 96 GLU HB2 H 1.996 0.020 2 1085 96 96 GLU HB3 H 1.567 0.020 2 1086 96 96 GLU HG2 H 2.243 0.020 2 1087 96 96 GLU HG3 H 1.951 0.020 2 1088 96 96 GLU C C 176.756 0.3 1 1089 96 96 GLU CA C 55.671 0.3 1 1090 96 96 GLU CB C 26.769 0.3 1 1091 96 96 GLU CD C 180.885 0.3 1 1092 96 96 GLU CG C 33.744 0.3 1 1093 96 96 GLU N N 121.831 0.3 1 1094 97 97 LEU H H 8.104 0.020 1 1095 97 97 LEU HA H 3.817 0.020 1 1096 97 97 LEU HB2 H 1.418 0.020 2 1097 97 97 LEU HB3 H 0.875 0.020 2 1098 97 97 LEU HD1 H 0.541 0.020 1 1099 97 97 LEU HD2 H 0.435 0.020 1 1100 97 97 LEU HG H 0.107 0.020 1 1101 97 97 LEU C C 174.831 0.3 1 1102 97 97 LEU CA C 55.165 0.3 1 1103 97 97 LEU CB C 37.680 0.3 1 1104 97 97 LEU CD1 C 23.663 0.3 1 1105 97 97 LEU CD2 C 20.225 0.3 1 1106 97 97 LEU CG C 24.188 0.3 1 1107 97 97 LEU N N 122.420 0.3 1 1108 98 98 GLN H H 7.863 0.020 1 1109 98 98 GLN HA H 3.882 0.020 1 1110 98 98 GLN HB2 H 2.162 0.020 2 1111 98 98 GLN HB3 H 2.038 0.020 2 1112 98 98 GLN HE21 H 7.402 0.020 1 1113 98 98 GLN HE22 H 6.629 0.020 1 1114 98 98 GLN HG2 H 2.373 0.020 1 1115 98 98 GLN HG3 H 2.373 0.020 1 1116 98 98 GLN C C 175.055 0.3 1 1117 98 98 GLN CA C 56.478 0.3 1 1118 98 98 GLN CB C 24.833 0.3 1 1119 98 98 GLN CD C 176.695 0.3 1 1120 98 98 GLN CG C 30.557 0.3 1 1121 98 98 GLN N N 118.980 0.3 1 1122 98 98 GLN NE2 N 110.981 0.3 1 1123 99 99 ALA H H 7.738 0.020 1 1124 99 99 ALA HA H 3.984 0.020 1 1125 99 99 ALA HB H 1.239 0.020 1 1126 99 99 ALA C C 177.598 0.3 1 1127 99 99 ALA CA C 51.999 0.3 1 1128 99 99 ALA CB C 14.802 0.3 1 1129 99 99 ALA N N 120.627 0.3 1 1130 100 100 LEU H H 7.903 0.020 1 1131 100 100 LEU HA H 3.797 0.020 1 1132 100 100 LEU HB2 H 1.285 0.020 2 1133 100 100 LEU HB3 H 1.168 0.020 2 1134 100 100 LEU HD1 H 0.664 0.020 1 1135 100 100 LEU HD2 H 0.349 0.020 1 1136 100 100 LEU HG H 0.176 0.020 1 1137 100 100 LEU C C 176.692 0.3 1 1138 100 100 LEU CA C 54.704 0.3 1 1139 100 100 LEU CB C 38.384 0.3 1 1140 100 100 LEU CD1 C 23.569 0.3 1 1141 100 100 LEU CD2 C 19.971 0.3 1 1142 100 100 LEU CG C 23.272 0.3 1 1143 100 100 LEU N N 121.756 0.3 1 1144 101 101 TYR H H 8.570 0.020 1 1145 101 101 TYR HA H 3.507 0.020 1 1146 101 101 TYR HB2 H 3.021 0.020 2 1147 101 101 TYR HB3 H 2.709 0.020 2 1148 101 101 TYR HD1 H 6.959 0.020 1 1149 101 101 TYR HD2 H 6.959 0.020 1 1150 101 101 TYR CA C 59.760 0.3 1 1151 101 101 TYR CB C 36.008 0.3 1 1152 101 101 TYR CD1 C 128.982 0.3 1 1153 101 101 TYR CE1 C 126.600 0.3 1 1154 101 101 TYR N N 120.290 0.3 1 1155 102 102 ALA H H 8.429 0.020 1 1156 102 102 ALA HA H 3.752 0.020 1 1157 102 102 ALA HB H 1.345 0.020 1 1158 102 102 ALA C C 176.667 0.3 1 1159 102 102 ALA CA C 51.845 0.3 1 1160 102 102 ALA CB C 15.066 0.3 1 1161 102 102 ALA N N 120.428 0.3 1 1162 103 103 SER H H 7.564 0.020 1 1163 103 103 SER HA H 3.981 0.020 1 1164 103 103 SER HB2 H 3.734 0.020 1 1165 103 103 SER HB3 H 3.734 0.020 1 1166 103 103 SER C C 172.742 0.3 1 1167 103 103 SER CA C 57.693 0.3 1 1168 103 103 SER CB C 60.294 0.3 1 1169 103 103 SER N N 113.056 0.3 1 1170 104 104 ILE H H 7.093 0.020 1 1171 104 104 ILE HA H 3.602 0.020 1 1172 104 104 ILE HB H 1.372 0.020 1 1173 104 104 ILE HD1 H -0.023 0.020 1 1174 104 104 ILE HG12 H 1.082 0.020 2 1175 104 104 ILE HG13 H 0.553 0.020 2 1176 104 104 ILE HG2 H 0.279 0.020 1 1177 104 104 ILE C C 173.471 0.3 1 1178 104 104 ILE CA C 59.386 0.3 1 1179 104 104 ILE CB C 35.128 0.3 1 1180 104 104 ILE CD1 C 10.865 0.3 1 1181 104 104 ILE CG1 C 24.524 0.3 1 1182 104 104 ILE CG2 C 14.280 0.3 1 1183 104 104 ILE N N 121.291 0.3 1 1184 105 105 HIS H H 7.644 0.020 1 1185 105 105 HIS HA H 4.159 0.020 1 1186 105 105 HIS HB2 H 2.915 0.020 2 1187 105 105 HIS HB3 H 2.430 0.020 2 1188 105 105 HIS HD2 H 6.516 0.020 1 1189 105 105 HIS HE1 H 8.125 0.020 1 1190 105 105 HIS C C 171.271 0.3 1 1191 105 105 HIS CA C 53.296 0.3 1 1192 105 105 HIS CB C 26.329 0.3 1 1193 105 105 HIS CD2 C 116.579 0.3 1 1194 105 105 HIS N N 119.492 0.3 1 1195 106 106 HIS H H 7.973 0.020 1 1196 106 106 HIS HA H 4.382 0.020 1 1197 106 106 HIS HB2 H 3.007 0.020 2 1198 106 106 HIS HB3 H 2.888 0.020 2 1199 106 106 HIS HD2 H 6.977 0.020 1 1200 106 106 HIS HE1 H 7.617 0.020 1 1201 106 106 HIS CA C 52.967 0.3 1 1202 106 106 HIS CB C 26.118 0.3 1 1203 106 106 HIS CD2 C 116.579 0.3 1 1204 106 106 HIS CE1 C 135.993 0.3 1 1205 106 106 HIS N N 118.779 0.3 1 1206 107 107 HIS H H 8.489 0.020 1 1207 107 107 HIS HA H 4.447 0.020 1 1208 107 107 HIS HB2 H 3.007 0.020 2 1209 107 107 HIS HB3 H 2.906 0.020 2 1210 107 107 HIS CA C 52.573 0.3 1 1211 107 107 HIS CB C 26.285 0.3 1 1212 107 107 HIS N N 120.096 0.3 1 1213 108 108 HIS H H 8.632 0.020 1 1214 108 108 HIS HA H 4.444 0.020 1 1215 108 108 HIS HB2 H 3.007 0.020 2 1216 108 108 HIS HB3 H 2.889 0.020 2 1217 108 108 HIS CA C 52.622 0.3 1 1218 108 108 HIS CB C 26.459 0.3 1 1219 108 108 HIS N N 120.805 0.3 1 1220 109 109 HIS H H 8.552 0.020 1 1221 109 109 HIS HA H 4.444 0.020 1 1222 109 109 HIS HB2 H 3.008 0.020 2 1223 109 109 HIS HB3 H 2.891 0.020 2 1224 109 109 HIS CA C 52.725 0.3 1 1225 109 109 HIS CB C 26.459 0.3 1 1226 109 109 HIS N N 120.704 0.3 1 1227 110 110 HIS H H 8.230 0.020 1 1228 110 110 HIS HA H 4.253 0.020 1 1229 110 110 HIS HB2 H 3.039 0.020 2 1230 110 110 HIS HB3 H 2.922 0.020 2 1231 110 110 HIS HD2 H 7.005 0.020 1 1232 110 110 HIS C C 176.317 0.3 1 1233 110 110 HIS CA C 54.242 0.3 1 1234 110 110 HIS CB C 26.637 0.3 1 1235 110 110 HIS CD2 C 116.744 0.3 1 1236 110 110 HIS N N 125.475 0.3 1 stop_ save_