data_17300 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical shift assignments of the thioredoxin from the anaerobic bacteria Desulfovibrio vulgaris Hildenborough ; _BMRB_accession_number 17300 _BMRB_flat_file_name bmr17300.str _Entry_type original _Submission_date 2010-11-16 _Accession_date 2010-11-16 _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" 616 "13C chemical shifts" 473 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-02-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17299 'oxidized thioredoxin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N chemical shift assignments of the thioredoxin from the obligate anaerobe Desulfovibrio vulgaris Hildenborough.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21287302 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 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 177 _Page_last 179 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name thioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thioredoxin $Thioredoxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Thioredoxin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; HHHHHHMAAQITDATFEASV LKSAIPVLIDFWAPWCGPCR AMGPVIDELAAEYEGKVLIV KMNVDDNPATPSKYGIRAIP TLILFKNGEVVEQVTGAVSK SSIKDMIAQKALG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 HIS 2 -4 HIS 3 -3 HIS 4 -2 HIS 5 -1 HIS 6 0 HIS 7 1 MET 8 2 ALA 9 3 ALA 10 4 GLN 11 5 ILE 12 6 THR 13 7 ASP 14 8 ALA 15 9 THR 16 10 PHE 17 11 GLU 18 12 ALA 19 13 SER 20 14 VAL 21 15 LEU 22 16 LYS 23 17 SER 24 18 ALA 25 19 ILE 26 20 PRO 27 21 VAL 28 22 LEU 29 23 ILE 30 24 ASP 31 25 PHE 32 26 TRP 33 27 ALA 34 28 PRO 35 29 TRP 36 30 CYS 37 31 GLY 38 32 PRO 39 33 CYS 40 34 ARG 41 35 ALA 42 36 MET 43 37 GLY 44 38 PRO 45 39 VAL 46 40 ILE 47 41 ASP 48 42 GLU 49 43 LEU 50 44 ALA 51 45 ALA 52 46 GLU 53 47 TYR 54 48 GLU 55 49 GLY 56 50 LYS 57 51 VAL 58 52 LEU 59 53 ILE 60 54 VAL 61 55 LYS 62 56 MET 63 57 ASN 64 58 VAL 65 59 ASP 66 60 ASP 67 61 ASN 68 62 PRO 69 63 ALA 70 64 THR 71 65 PRO 72 66 SER 73 67 LYS 74 68 TYR 75 69 GLY 76 70 ILE 77 71 ARG 78 72 ALA 79 73 ILE 80 74 PRO 81 75 THR 82 76 LEU 83 77 ILE 84 78 LEU 85 79 PHE 86 80 LYS 87 81 ASN 88 82 GLY 89 83 GLU 90 84 VAL 91 85 VAL 92 86 GLU 93 87 GLN 94 88 VAL 95 89 THR 96 90 GLY 97 91 ALA 98 92 VAL 99 93 SER 100 94 LYS 101 95 SER 102 96 SER 103 97 ILE 104 98 LYS 105 99 ASP 106 100 MET 107 101 ILE 108 102 ALA 109 103 GLN 110 104 LYS 111 105 ALA 112 106 LEU 113 107 GLY 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 17299 Thioredoxin 100.00 113 100.00 100.00 8.32e-77 GB AAS96315 "thioredoxin [Desulfovibrio vulgaris str. Hildenborough]" 94.69 107 100.00 100.00 3.28e-71 GB ABM28341 "thioredoxin [Desulfovibrio vulgaris DP4]" 94.69 107 100.00 100.00 3.28e-71 GB ADP86621 "thioredoxin [Desulfovibrio vulgaris RCH1]" 94.69 107 100.00 100.00 3.28e-71 REF WP_010939125 "thioredoxin [Desulfovibrio vulgaris]" 94.69 107 100.00 100.00 3.28e-71 REF YP_011056 "thioredoxin [Desulfovibrio vulgaris str. Hildenborough]" 94.69 107 100.00 100.00 3.28e-71 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 $Thioredoxin 'Desulfovibrio vulgaris' 881 Bacteria . Desulfovibrio vulgaris Hildenborough DVU1839 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 $Thioredoxin '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 $Thioredoxin 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 100 mM 'natural abundance' 'Potassium phosphate' 50 mM '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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _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 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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 HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D HNCA' '3D HNHA' '3D HBHA(CO)NH' '3D HN(CO)CA' '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 thioredoxin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 7 MET H H 8.383 0.020 1 2 1 7 MET HA H 4.491 0.020 1 3 1 7 MET HB2 H 3.145 0.020 2 4 1 7 MET HB3 H 2.902 0.020 2 5 1 7 MET HG2 H 3.078 0.020 2 6 1 7 MET HG3 H 2.895 0.020 2 7 1 7 MET C C 173.815 0.3 1 8 1 7 MET CA C 54.008 0.3 1 9 1 7 MET CB C 30.557 0.3 1 10 1 7 MET CG C 29.165 0.3 1 11 1 7 MET N N 118.644 0.3 1 12 2 8 ALA H H 8.762 0.020 1 13 2 8 ALA HA H 4.241 0.020 1 14 2 8 ALA HB H 1.183 0.020 1 15 2 8 ALA C C 176.861 0.3 1 16 2 8 ALA CA C 51.948 0.3 1 17 2 8 ALA CB C 18.624 0.3 1 18 2 8 ALA N N 124.644 0.3 1 19 3 9 ALA H H 8.885 0.020 1 20 3 9 ALA HA H 4.180 0.020 1 21 3 9 ALA HB H 1.408 0.020 1 22 3 9 ALA C C 175.668 0.3 1 23 3 9 ALA CA C 52.253 0.3 1 24 3 9 ALA CB C 19.099 0.3 1 25 3 9 ALA N N 126.435 0.3 1 26 4 10 GLN H H 8.367 0.020 1 27 4 10 GLN HA H 5.087 0.020 1 28 4 10 GLN HB2 H 2.099 0.020 2 29 4 10 GLN HB3 H 2.025 0.020 2 30 4 10 GLN HG2 H 2.552 0.020 2 31 4 10 GLN HG3 H 2.253 0.020 2 32 4 10 GLN HE21 H 7.746 0.020 1 33 4 10 GLN HE22 H 6.821 0.020 1 34 4 10 GLN C C 176.345 0.3 1 35 4 10 GLN CA C 54.285 0.3 1 36 4 10 GLN CB C 29.923 0.3 1 37 4 10 GLN CG C 34.234 0.3 1 38 4 10 GLN CD C 181.001 0.3 1 39 4 10 GLN N N 116.967 0.3 1 40 4 10 GLN NE2 N 112.538 0.3 1 41 5 11 ILE H H 8.913 0.020 1 42 5 11 ILE HA H 4.516 0.020 1 43 5 11 ILE HB H 1.737 0.020 1 44 5 11 ILE HG12 H 1.097 0.020 2 45 5 11 ILE HG13 H 1.061 0.020 2 46 5 11 ILE HG2 H 0.931 0.020 1 47 5 11 ILE HD1 H 0.704 0.020 1 48 5 11 ILE C C 174.456 0.3 1 49 5 11 ILE CA C 58.402 0.3 1 50 5 11 ILE CB C 39.559 0.3 1 51 5 11 ILE CG1 C 26.582 0.3 1 52 5 11 ILE CG2 C 17.703 0.3 1 53 5 11 ILE CD1 C 12.453 0.3 1 54 5 11 ILE N N 120.897 0.3 1 55 6 12 THR H H 7.553 0.020 1 56 6 12 THR HA H 4.869 0.020 1 57 6 12 THR HB H 4.801 0.020 1 58 6 12 THR HG2 H 1.198 0.020 1 59 6 12 THR C C 175.650 0.3 1 60 6 12 THR CA C 58.718 0.3 1 61 6 12 THR CB C 73.063 0.3 1 62 6 12 THR CG2 C 21.471 0.3 1 63 6 12 THR N N 111.914 0.3 1 64 7 13 ASP H H 8.788 0.020 1 65 7 13 ASP HA H 4.790 0.020 1 66 7 13 ASP HB2 H 2.776 0.020 2 67 7 13 ASP HB3 H 1.763 0.020 2 68 7 13 ASP C C 178.394 0.3 1 69 7 13 ASP CA C 58.247 0.3 1 70 7 13 ASP CB C 40.777 0.3 1 71 7 13 ASP N N 121.480 0.3 1 72 8 14 ALA H H 8.305 0.020 1 73 8 14 ALA HA H 4.328 0.020 1 74 8 14 ALA HB H 1.474 0.020 1 75 8 14 ALA C C 179.445 0.3 1 76 8 14 ALA CA C 54.246 0.3 1 77 8 14 ALA CB C 18.738 0.3 1 78 8 14 ALA N N 119.414 0.3 1 79 9 15 THR H H 7.630 0.020 1 80 9 15 THR HA H 4.643 0.020 1 81 9 15 THR HB H 4.608 0.020 1 82 9 15 THR HG2 H 1.153 0.020 1 83 9 15 THR C C 175.490 0.3 1 84 9 15 THR CA C 60.831 0.3 1 85 9 15 THR CB C 70.140 0.3 1 86 9 15 THR CG2 C 21.605 0.3 1 87 9 15 THR N N 106.511 0.3 1 88 10 16 PHE H H 7.866 0.020 1 89 10 16 PHE HA H 3.766 0.020 1 90 10 16 PHE HB2 H 3.235 0.020 2 91 10 16 PHE HB3 H 2.954 0.020 2 92 10 16 PHE HD1 H 6.952 0.020 1 93 10 16 PHE HD2 H 6.952 0.020 1 94 10 16 PHE HE1 H 6.685 0.020 1 95 10 16 PHE HE2 H 6.685 0.020 1 96 10 16 PHE HZ H 7.082 0.020 1 97 10 16 PHE C C 176.256 0.3 1 98 10 16 PHE CA C 62.772 0.3 1 99 10 16 PHE CB C 39.827 0.3 1 100 10 16 PHE CE1 C 131.376 0.3 1 101 10 16 PHE CZ C 128.678 0.3 1 102 10 16 PHE N N 124.793 0.3 1 103 11 17 GLU H H 9.290 0.020 1 104 11 17 GLU HA H 3.398 0.020 1 105 11 17 GLU HB2 H 2.105 0.020 2 106 11 17 GLU HB3 H 2.030 0.020 2 107 11 17 GLU HG2 H 2.326 0.020 2 108 11 17 GLU HG3 H 2.054 0.020 2 109 11 17 GLU C C 177.253 0.3 1 110 11 17 GLU CA C 60.752 0.3 1 111 11 17 GLU CB C 28.497 0.3 1 112 11 17 GLU CG C 36.285 0.3 1 113 11 17 GLU CD C 183.060 0.3 1 114 11 17 GLU N N 120.977 0.3 1 115 12 18 ALA H H 8.415 0.020 1 116 12 18 ALA HA H 3.793 0.020 1 117 12 18 ALA HB H 1.315 0.020 1 118 12 18 ALA C C 179.587 0.3 1 119 12 18 ALA CA C 54.602 0.3 1 120 12 18 ALA CB C 18.703 0.3 1 121 12 18 ALA N N 117.890 0.3 1 122 13 19 SER H H 8.046 0.020 1 123 13 19 SER HA H 4.154 0.020 1 124 13 19 SER HB2 H 3.695 0.020 2 125 13 19 SER HB3 H 3.598 0.020 2 126 13 19 SER C C 173.761 0.3 1 127 13 19 SER CA C 60.633 0.3 1 128 13 19 SER CB C 63.961 0.3 1 129 13 19 SER N N 108.673 0.3 1 130 14 20 VAL H H 7.811 0.020 1 131 14 20 VAL HA H 3.821 0.020 1 132 14 20 VAL HB H 0.776 0.020 1 133 14 20 VAL HG1 H 0.434 0.020 1 134 14 20 VAL HG2 H -0.300 0.020 1 135 14 20 VAL C C 177.485 0.3 1 136 14 20 VAL CA C 63.169 0.3 1 137 14 20 VAL CB C 30.953 0.3 1 138 14 20 VAL CG1 C 21.320 0.3 1 139 14 20 VAL CG2 C 19.646 0.3 1 140 14 20 VAL N N 115.783 0.3 1 141 15 21 LEU H H 6.769 0.020 1 142 15 21 LEU HA H 3.605 0.020 1 143 15 21 LEU HB2 H 2.063 0.020 2 144 15 21 LEU HB3 H 1.405 0.020 2 145 15 21 LEU HG H 1.046 0.020 1 146 15 21 LEU HD1 H 1.014 0.020 1 147 15 21 LEU HD2 H 0.580 0.020 1 148 15 21 LEU C C 178.785 0.3 1 149 15 21 LEU CA C 57.811 0.3 1 150 15 21 LEU CB C 39.034 0.3 1 151 15 21 LEU CG C 25.457 0.3 1 152 15 21 LEU CD1 C 25.096 0.3 1 153 15 21 LEU CD2 C 21.671 0.3 1 154 15 21 LEU N N 116.826 0.3 1 155 16 22 LYS H H 6.975 0.020 1 156 16 22 LYS HA H 4.282 0.020 1 157 16 22 LYS HB2 H 2.027 0.020 2 158 16 22 LYS HB3 H 1.746 0.020 2 159 16 22 LYS HG2 H 1.358 0.020 2 160 16 22 LYS HG3 H 1.209 0.020 2 161 16 22 LYS HD2 H 1.526 0.020 2 162 16 22 LYS HD3 H 1.485 0.020 2 163 16 22 LYS HE2 H 2.840 0.020 2 164 16 22 LYS HE3 H 2.815 0.020 2 165 16 22 LYS C C 176.042 0.3 1 166 16 22 LYS CA C 54.533 0.3 1 167 16 22 LYS CB C 31.151 0.3 1 168 16 22 LYS CG C 24.818 0.3 1 169 16 22 LYS CD C 28.383 0.3 1 170 16 22 LYS CE C 42.050 0.3 1 171 16 22 LYS N N 113.085 0.3 1 172 17 23 SER H H 6.429 0.020 1 173 17 23 SER HA H 4.087 0.020 1 174 17 23 SER HB2 H 3.890 0.020 2 175 17 23 SER HB3 H 3.726 0.020 2 176 17 23 SER C C 176.781 0.3 1 177 17 23 SER CA C 58.019 0.3 1 178 17 23 SER CB C 63.446 0.3 1 179 17 23 SER N N 111.597 0.3 1 180 18 24 ALA H H 9.306 0.020 1 181 18 24 ALA HA H 4.396 0.020 1 182 18 24 ALA HB H 1.475 0.020 1 183 18 24 ALA C C 177.627 0.3 1 184 18 24 ALA CA C 53.413 0.3 1 185 18 24 ALA CB C 18.985 0.3 1 186 18 24 ALA N N 132.541 0.3 1 187 19 25 ILE H H 7.375 0.020 1 188 19 25 ILE HA H 4.924 0.020 1 189 19 25 ILE HB H 2.105 0.020 1 190 19 25 ILE HG12 H 0.764 0.020 2 191 19 25 ILE HG13 H 0.735 0.020 2 192 19 25 ILE HG2 H 0.421 0.020 1 193 19 25 ILE HD1 H 0.545 0.020 1 194 19 25 ILE CA C 58.534 0.3 1 195 19 25 ILE CB C 37.291 0.3 1 196 19 25 ILE CG1 C 22.490 0.3 1 197 19 25 ILE CG2 C 17.536 0.3 1 198 19 25 ILE CD1 C 13.574 0.3 1 199 19 25 ILE N N 109.985 0.3 1 200 20 26 PRO HA H 4.740 0.020 1 201 20 26 PRO HB2 H 2.305 0.020 2 202 20 26 PRO HB3 H 1.749 0.020 2 203 20 26 PRO HG2 H 2.253 0.020 2 204 20 26 PRO HG3 H 1.989 0.020 2 205 20 26 PRO HD2 H 4.042 0.020 2 206 20 26 PRO HD3 H 4.007 0.020 2 207 20 26 PRO C C 172.960 0.3 1 208 20 26 PRO CA C 63.347 0.3 1 209 20 26 PRO CB C 32.062 0.3 1 210 20 26 PRO CG C 28.169 0.3 1 211 20 26 PRO CD C 50.815 0.3 1 212 21 27 VAL H H 8.687 0.020 1 213 21 27 VAL HA H 5.280 0.020 1 214 21 27 VAL HB H 1.941 0.020 1 215 21 27 VAL HG1 H 1.195 0.020 1 216 21 27 VAL HG2 H 0.815 0.020 1 217 21 27 VAL C C 174.082 0.3 1 218 21 27 VAL CA C 59.405 0.3 1 219 21 27 VAL CB C 35.807 0.3 1 220 21 27 VAL CG1 C 21.286 0.3 1 221 21 27 VAL CG2 C 20.841 0.3 1 222 21 27 VAL N N 119.451 0.3 1 223 22 28 LEU H H 9.353 0.020 1 224 22 28 LEU HA H 5.335 0.020 1 225 22 28 LEU HB2 H 1.929 0.020 2 226 22 28 LEU HB3 H 0.827 0.020 2 227 22 28 LEU HG H 1.248 0.020 1 228 22 28 LEU HD1 H 0.704 0.020 1 229 22 28 LEU HD2 H 0.628 0.020 1 230 22 28 LEU C C 173.797 0.3 1 231 22 28 LEU CA C 52.562 0.3 1 232 22 28 LEU CB C 45.538 0.3 1 233 22 28 LEU CG C 26.884 0.3 1 234 22 28 LEU CD1 C 24.666 0.3 1 235 22 28 LEU CD2 C 26.039 0.3 1 236 22 28 LEU N N 129.415 0.3 1 237 23 29 ILE H H 9.174 0.020 1 238 23 29 ILE HA H 4.376 0.020 1 239 23 29 ILE HB H 1.262 0.020 1 240 23 29 ILE HG12 H 1.981 0.020 2 241 23 29 ILE HG13 H 1.940 0.020 2 242 23 29 ILE HG2 H 0.834 0.020 1 243 23 29 ILE HD1 H 0.721 0.020 1 244 23 29 ILE C C 173.441 0.3 1 245 23 29 ILE CA C 58.402 0.3 1 246 23 29 ILE CB C 40.838 0.3 1 247 23 29 ILE CG1 C 34.770 0.3 1 248 23 29 ILE CG2 C 22.274 0.3 1 249 23 29 ILE CD1 C 19.396 0.3 1 250 23 29 ILE N N 123.352 0.3 1 251 24 30 ASP H H 8.524 0.020 1 252 24 30 ASP HA H 5.042 0.020 1 253 24 30 ASP HB2 H 2.810 0.020 2 254 24 30 ASP HB3 H 2.197 0.020 2 255 24 30 ASP C C 174.296 0.3 1 256 24 30 ASP CA C 51.077 0.3 1 257 24 30 ASP CB C 39.074 0.3 1 258 24 30 ASP N N 123.428 0.3 1 259 25 31 PHE H H 9.523 0.020 1 260 25 31 PHE HA H 5.334 0.020 1 261 25 31 PHE HB2 H 3.262 0.020 2 262 25 31 PHE HB3 H 2.699 0.020 2 263 25 31 PHE HD1 H 7.007 0.020 1 264 25 31 PHE HE1 H 7.148 0.020 1 265 25 31 PHE HE2 H 7.148 0.020 1 266 25 31 PHE HZ H 6.678 0.020 1 267 25 31 PHE C C 173.530 0.3 1 268 25 31 PHE CA C 58.365 0.3 1 269 25 31 PHE CB C 38.199 0.3 1 270 25 31 PHE CD1 C 131.285 0.3 1 271 25 31 PHE CE1 C 131.776 0.3 1 272 25 31 PHE CZ C 131.444 0.3 1 273 25 31 PHE N N 127.901 0.3 1 274 26 32 TRP H H 8.607 0.020 1 275 26 32 TRP HA H 5.182 0.020 1 276 26 32 TRP HB2 H 3.280 0.020 2 277 26 32 TRP HB3 H 2.974 0.020 2 278 26 32 TRP HD1 H 7.267 0.020 1 279 26 32 TRP HE1 H 10.825 0.020 1 280 26 32 TRP HE3 H 8.915 0.020 1 281 26 32 TRP HZ2 H 7.546 0.020 1 282 26 32 TRP HZ3 H 7.210 0.020 1 283 26 32 TRP HH2 H 6.740 0.020 1 284 26 32 TRP C C 171.833 0.3 1 285 26 32 TRP CA C 54.526 0.3 1 286 26 32 TRP CB C 33.251 0.3 1 287 26 32 TRP CD1 C 131.754 0.3 1 288 26 32 TRP CZ2 C 113.877 0.3 1 289 26 32 TRP CZ3 C 124.717 0.3 1 290 26 32 TRP CH2 C 127.405 0.3 1 291 26 32 TRP N N 120.726 0.3 1 292 26 32 TRP NE1 N 130.698 0.3 1 293 27 33 ALA H H 7.025 0.020 1 294 27 33 ALA HA H 3.404 0.020 1 295 27 33 ALA HB H 0.414 0.020 1 296 27 33 ALA CA C 50.681 0.3 1 297 27 33 ALA CB C 19.891 0.3 1 298 27 33 ALA N N 117.426 0.3 1 299 28 34 PRO HA H 4.365 0.020 1 300 28 34 PRO HB2 H 2.462 0.020 2 301 28 34 PRO HB3 H 2.090 0.020 2 302 28 34 PRO HG2 H 2.017 0.020 2 303 28 34 PRO HG3 H 1.922 0.020 2 304 28 34 PRO HD2 H 3.416 0.020 2 305 28 34 PRO HD3 H 2.558 0.020 2 306 28 34 PRO C C 176.220 0.3 1 307 28 34 PRO CA C 65.205 0.3 1 308 28 34 PRO CB C 31.943 0.3 1 309 28 34 PRO CG C 27.064 0.3 1 310 28 34 PRO CD C 50.903 0.3 1 311 29 35 TRP H H 6.352 0.020 1 312 29 35 TRP HA H 4.495 0.020 1 313 29 35 TRP HB2 H 3.616 0.020 2 314 29 35 TRP HB3 H 3.139 0.020 2 315 29 35 TRP HD1 H 7.392 0.020 1 316 29 35 TRP HE1 H 11.730 0.020 1 317 29 35 TRP HZ2 H 7.301 0.020 1 318 29 35 TRP C C 175.418 0.3 1 319 29 35 TRP CA C 54.175 0.3 1 320 29 35 TRP CB C 28.735 0.3 1 321 29 35 TRP CD1 C 129.354 0.3 1 322 29 35 TRP CZ2 C 114.594 0.3 1 323 29 35 TRP N N 111.955 0.3 1 324 29 35 TRP NE1 N 136.793 0.3 1 325 30 36 CYS H H 6.552 0.020 1 326 30 36 CYS HA H 4.520 0.020 1 327 30 36 CYS HB2 H 2.270 0.020 2 328 30 36 CYS HB3 H 1.508 0.020 2 329 30 36 CYS C C 175.561 0.3 1 330 30 36 CYS CA C 57.825 0.3 1 331 30 36 CYS CB C 26.366 0.3 1 332 30 36 CYS N N 122.309 0.3 1 333 31 37 GLY H H 9.635 0.020 1 334 31 37 GLY HA2 H 4.297 0.020 2 335 31 37 GLY HA3 H 3.856 0.020 2 336 31 37 GLY CA C 49.042 0.3 1 337 31 37 GLY N N 120.453 0.3 1 338 32 38 PRO HA H 4.419 0.020 1 339 32 38 PRO HB2 H 2.468 0.020 2 340 32 38 PRO HB3 H 1.846 0.020 2 341 32 38 PRO HG2 H 2.195 0.020 2 342 32 38 PRO HG3 H 2.029 0.020 2 343 32 38 PRO HD2 H 3.721 0.020 2 344 32 38 PRO HD3 H 3.533 0.020 2 345 32 38 PRO C C 178.607 0.3 1 346 32 38 PRO CA C 65.181 0.3 1 347 32 38 PRO CB C 32.448 0.3 1 348 32 38 PRO CG C 27.714 0.3 1 349 32 38 PRO CD C 51.449 0.3 1 350 33 39 CYS H H 7.730 0.020 1 351 33 39 CYS HA H 4.144 0.020 1 352 33 39 CYS HB2 H 3.630 0.020 2 353 33 39 CYS HB3 H 3.326 0.020 2 354 33 39 CYS C C 177.325 0.3 1 355 33 39 CYS CA C 62.614 0.3 1 356 33 39 CYS CB C 28.180 0.3 1 357 33 39 CYS N N 113.128 0.3 1 358 34 40 ARG H H 8.055 0.020 1 359 34 40 ARG HA H 4.059 0.020 1 360 34 40 ARG HB2 H 2.098 0.020 2 361 34 40 ARG HB3 H 1.901 0.020 2 362 34 40 ARG HG2 H 1.804 0.020 2 363 34 40 ARG HG3 H 1.583 0.020 2 364 34 40 ARG HD2 H 3.443 0.020 2 365 34 40 ARG HD3 H 3.252 0.020 2 366 34 40 ARG HE H 7.377 0.020 1 367 34 40 ARG C C 179.498 0.3 1 368 34 40 ARG CA C 59.405 0.3 1 369 34 40 ARG CB C 29.334 0.3 1 370 34 40 ARG CG C 27.438 0.3 1 371 34 40 ARG CD C 42.833 0.3 1 372 34 40 ARG N N 121.217 0.3 1 373 34 40 ARG NE N 83.267 0.3 1 374 35 41 ALA H H 7.945 0.020 1 375 35 41 ALA HA H 4.150 0.020 1 376 35 41 ALA HB H 1.432 0.020 1 377 35 41 ALA C C 179.284 0.3 1 378 35 41 ALA CA C 53.990 0.3 1 379 35 41 ALA CB C 17.975 0.3 1 380 35 41 ALA N N 119.664 0.3 1 381 36 42 MET H H 7.226 0.020 1 382 36 42 MET HA H 4.162 0.020 1 383 36 42 MET HB2 H 2.033 0.020 2 384 36 42 MET HB3 H 1.972 0.020 2 385 36 42 MET HG2 H 2.658 0.020 2 386 36 42 MET HG3 H 2.560 0.020 2 387 36 42 MET HE H 0.835 0.020 1 388 36 42 MET C C 177.164 0.3 1 389 36 42 MET CA C 56.629 0.3 1 390 36 42 MET CB C 33.409 0.3 1 391 36 42 MET CG C 31.494 0.3 1 392 36 42 MET CE C 21.181 0.3 1 393 36 42 MET N N 114.211 0.3 1 394 37 43 GLY H H 7.538 0.020 1 395 37 43 GLY HA2 H 3.964 0.020 2 396 37 43 GLY HA3 H 3.308 0.020 2 397 37 43 GLY CA C 49.294 0.3 1 398 37 43 GLY N N 106.832 0.3 1 399 38 44 PRO HA H 4.361 0.020 1 400 38 44 PRO HB2 H 2.450 0.020 2 401 38 44 PRO HB3 H 1.848 0.020 2 402 38 44 PRO HG2 H 2.056 0.020 2 403 38 44 PRO HG3 H 1.908 0.020 2 404 38 44 PRO HD2 H 3.723 0.020 2 405 38 44 PRO HD3 H 3.533 0.020 2 406 38 44 PRO C C 179.053 0.3 1 407 38 44 PRO CA C 64.888 0.3 1 408 38 44 PRO CB C 31.864 0.3 1 409 38 44 PRO CG C 27.313 0.3 1 410 38 44 PRO CD C 51.117 0.3 1 411 39 45 VAL H H 6.678 0.020 1 412 39 45 VAL HA H 3.666 0.020 1 413 39 45 VAL HB H 2.281 0.020 1 414 39 45 VAL HG1 H 1.092 0.020 1 415 39 45 VAL HG2 H 0.839 0.020 1 416 39 45 VAL C C 177.699 0.3 1 417 39 45 VAL CA C 65.579 0.3 1 418 39 45 VAL CB C 31.684 0.3 1 419 39 45 VAL CG1 C 21.884 0.3 1 420 39 45 VAL CG2 C 20.596 0.3 1 421 39 45 VAL N N 117.695 0.3 1 422 40 46 ILE H H 7.921 0.020 1 423 40 46 ILE HA H 3.641 0.020 1 424 40 46 ILE HB H 2.105 0.020 1 425 40 46 ILE HG12 H 1.536 0.020 2 426 40 46 ILE HG13 H 1.214 0.020 2 427 40 46 ILE HG2 H 0.580 0.020 1 428 40 46 ILE HD1 H 0.515 0.020 1 429 40 46 ILE C C 177.716 0.3 1 430 40 46 ILE CA C 61.505 0.3 1 431 40 46 ILE CB C 34.399 0.3 1 432 40 46 ILE CG1 C 25.919 0.3 1 433 40 46 ILE CG2 C 16.533 0.3 1 434 40 46 ILE CD1 C 8.144 0.3 1 435 40 46 ILE N N 120.243 0.3 1 436 41 47 ASP H H 7.742 0.020 1 437 41 47 ASP HA H 4.333 0.020 1 438 41 47 ASP HB2 H 2.810 0.020 2 439 41 47 ASP HB3 H 2.704 0.020 2 440 41 47 ASP C C 178.385 0.3 1 441 41 47 ASP CA C 58.154 0.3 1 442 41 47 ASP CB C 40.223 0.3 1 443 41 47 ASP CG C 179.732 0.3 1 444 41 47 ASP N N 119.368 0.3 1 445 42 48 GLU H H 7.948 0.020 1 446 42 48 GLU HA H 3.975 0.020 1 447 42 48 GLU HB2 H 2.245 0.020 2 448 42 48 GLU HB3 H 1.980 0.020 2 449 42 48 GLU HG2 H 2.503 0.020 2 450 42 48 GLU HG3 H 2.189 0.020 2 451 42 48 GLU C C 180.229 0.3 1 452 42 48 GLU CA C 59.267 0.3 1 453 42 48 GLU CB C 29.131 0.3 1 454 42 48 GLU CG C 35.978 0.3 1 455 42 48 GLU CD C 183.400 0.3 1 456 42 48 GLU N N 120.046 0.3 1 457 43 49 LEU H H 8.522 0.020 1 458 43 49 LEU HA H 4.149 0.020 1 459 43 49 LEU HB2 H 1.986 0.020 2 460 43 49 LEU HB3 H 1.228 0.020 2 461 43 49 LEU HG H 1.919 0.020 1 462 43 49 LEU HD1 H 0.774 0.020 1 463 43 49 LEU HD2 H 0.908 0.020 1 464 43 49 LEU C C 178.287 0.3 1 465 43 49 LEU CA C 57.415 0.3 1 466 43 49 LEU CB C 42.005 0.3 1 467 43 49 LEU CG C 26.145 0.3 1 468 43 49 LEU CD1 C 27.095 0.3 1 469 43 49 LEU CD2 C 23.787 0.3 1 470 43 49 LEU N N 119.778 0.3 1 471 44 50 ALA H H 8.696 0.020 1 472 44 50 ALA HA H 4.176 0.020 1 473 44 50 ALA HB H 1.532 0.020 1 474 44 50 ALA C C 180.335 0.3 1 475 44 50 ALA CA C 54.880 0.3 1 476 44 50 ALA CB C 17.356 0.3 1 477 44 50 ALA N N 121.663 0.3 1 478 45 51 ALA H H 7.232 0.020 1 479 45 51 ALA HA H 4.073 0.020 1 480 45 51 ALA HB H 1.324 0.020 1 481 45 51 ALA C C 180.157 0.3 1 482 45 51 ALA CA C 54.295 0.3 1 483 45 51 ALA CB C 17.990 0.3 1 484 45 51 ALA N N 118.087 0.3 1 485 46 52 GLU H H 8.009 0.020 1 486 46 52 GLU HA H 3.832 0.020 1 487 46 52 GLU HB2 H 1.992 0.020 2 488 46 52 GLU HB3 H 1.722 0.020 2 489 46 52 GLU HG2 H 2.125 0.020 2 490 46 52 GLU HG3 H 1.589 0.020 2 491 46 52 GLU C C 178.465 0.3 1 492 46 52 GLU CA C 58.930 0.3 1 493 46 52 GLU CB C 29.527 0.3 1 494 46 52 GLU CG C 35.258 0.3 1 495 46 52 GLU CD C 182.294 0.3 1 496 46 52 GLU N N 119.641 0.3 1 497 47 53 TYR H H 8.228 0.020 1 498 47 53 TYR HA H 4.390 0.020 1 499 47 53 TYR HB2 H 3.493 0.020 2 500 47 53 TYR HB3 H 2.650 0.020 2 501 47 53 TYR HD1 H 7.125 0.020 1 502 47 53 TYR HD2 H 7.125 0.020 1 503 47 53 TYR HE1 H 6.630 0.020 1 504 47 53 TYR HE2 H 6.630 0.020 1 505 47 53 TYR C C 174.082 0.3 1 506 47 53 TYR CA C 58.920 0.3 1 507 47 53 TYR CB C 37.608 0.3 1 508 47 53 TYR CE1 C 117.957 0.3 1 509 47 53 TYR CE2 C 118.968 0.3 1 510 47 53 TYR N N 112.892 0.3 1 511 48 54 GLU H H 7.013 0.020 1 512 48 54 GLU HA H 4.071 0.020 1 513 48 54 GLU HB2 H 1.929 0.020 2 514 48 54 GLU HB3 H 1.819 0.020 2 515 48 54 GLU HG2 H 2.290 0.020 2 516 48 54 GLU HG3 H 1.588 0.020 2 517 48 54 GLU C C 177.129 0.3 1 518 48 54 GLU CA C 58.920 0.3 1 519 48 54 GLU CB C 29.290 0.3 1 520 48 54 GLU CG C 35.017 0.3 1 521 48 54 GLU CD C 183.345 0.3 1 522 48 54 GLU N N 123.280 0.3 1 523 49 55 GLY H H 9.398 0.020 1 524 49 55 GLY HA2 H 4.298 0.020 2 525 49 55 GLY HA3 H 3.601 0.020 2 526 49 55 GLY C C 173.316 0.3 1 527 49 55 GLY CA C 45.174 0.3 1 528 49 55 GLY N N 116.564 0.3 1 529 50 56 LYS H H 8.586 0.020 1 530 50 56 LYS HA H 4.524 0.020 1 531 50 56 LYS HB2 H 1.933 0.020 2 532 50 56 LYS HB3 H 1.898 0.020 2 533 50 56 LYS HG2 H 1.435 0.020 2 534 50 56 LYS HG3 H 1.392 0.020 2 535 50 56 LYS HD2 H 1.796 0.020 2 536 50 56 LYS HD3 H 1.715 0.020 2 537 50 56 LYS HE2 H 2.981 0.020 2 538 50 56 LYS HE3 H 2.905 0.020 2 539 50 56 LYS C C 175.650 0.3 1 540 50 56 LYS CA C 57.177 0.3 1 541 50 56 LYS CB C 34.994 0.3 1 542 50 56 LYS CG C 24.877 0.3 1 543 50 56 LYS CD C 29.102 0.3 1 544 50 56 LYS CE C 41.883 0.3 1 545 50 56 LYS N N 119.414 0.3 1 546 51 57 VAL H H 8.195 0.020 1 547 51 57 VAL HA H 4.143 0.020 1 548 51 57 VAL HB H 1.655 0.020 1 549 51 57 VAL HG1 H 0.699 0.020 1 550 51 57 VAL HG2 H 0.478 0.020 1 551 51 57 VAL C C 174.331 0.3 1 552 51 57 VAL CA C 60.752 0.3 1 553 51 57 VAL CB C 36.103 0.3 1 554 51 57 VAL CG1 C 22.287 0.3 1 555 51 57 VAL CG2 C 20.490 0.3 1 556 51 57 VAL N N 116.337 0.3 1 557 52 58 LEU H H 9.038 0.020 1 558 52 58 LEU HA H 4.348 0.020 1 559 52 58 LEU HB2 H 1.993 0.020 2 560 52 58 LEU HB3 H 1.265 0.020 2 561 52 58 LEU HG H 1.361 0.020 1 562 52 58 LEU HD1 H 0.824 0.020 1 563 52 58 LEU HD2 H 0.874 0.020 1 564 52 58 LEU C C 173.833 0.3 1 565 52 58 LEU CA C 54.567 0.3 1 566 52 58 LEU CB C 41.456 0.3 1 567 52 58 LEU CG C 27.125 0.3 1 568 52 58 LEU CD1 C 25.058 0.3 1 569 52 58 LEU CD2 C 22.659 0.3 1 570 52 58 LEU N N 130.193 0.3 1 571 53 59 ILE H H 7.826 0.020 1 572 53 59 ILE HA H 5.197 0.020 1 573 53 59 ILE HB H 1.659 0.020 1 574 53 59 ILE HG12 H 1.554 0.020 2 575 53 59 ILE HG13 H 0.948 0.020 2 576 53 59 ILE HG2 H 0.783 0.020 1 577 53 59 ILE HD1 H 0.555 0.020 1 578 53 59 ILE C C 174.599 0.3 1 579 53 59 ILE CA C 60.772 0.3 1 580 53 59 ILE CB C 37.209 0.3 1 581 53 59 ILE CG1 C 27.253 0.3 1 582 53 59 ILE CG2 C 17.000 0.3 1 583 53 59 ILE CD1 C 13.266 0.3 1 584 53 59 ILE N N 129.199 0.3 1 585 54 60 VAL H H 8.603 0.020 1 586 54 60 VAL HA H 5.093 0.020 1 587 54 60 VAL HB H 2.106 0.020 1 588 54 60 VAL HG1 H 0.745 0.020 1 589 54 60 VAL HG2 H 0.421 0.020 1 590 54 60 VAL C C 173.975 0.3 1 591 54 60 VAL CA C 58.092 0.3 1 592 54 60 VAL CB C 36.935 0.3 1 593 54 60 VAL CG1 C 22.422 0.3 1 594 54 60 VAL CG2 C 18.224 0.3 1 595 54 60 VAL N N 117.563 0.3 1 596 55 61 LYS H H 8.783 0.020 1 597 55 61 LYS HA H 5.187 0.020 1 598 55 61 LYS HB2 H 1.768 0.020 2 599 55 61 LYS HB3 H 1.656 0.020 2 600 55 61 LYS HG2 H 1.237 0.020 2 601 55 61 LYS HG3 H 1.166 0.020 2 602 55 61 LYS HD2 H 1.059 0.020 2 603 55 61 LYS HD3 H 1.006 0.020 2 604 55 61 LYS HE2 H 2.307 0.020 2 605 55 61 LYS HE3 H 2.285 0.020 2 606 55 61 LYS C C 174.438 0.3 1 607 55 61 LYS CA C 54.256 0.3 1 608 55 61 LYS CB C 37.291 0.3 1 609 55 61 LYS CG C 24.499 0.3 1 610 55 61 LYS CD C 29.989 0.3 1 611 55 61 LYS CE C 41.359 0.3 1 612 55 61 LYS N N 117.093 0.3 1 613 56 62 MET H H 8.917 0.020 1 614 56 62 MET HA H 4.443 0.020 1 615 56 62 MET HB2 H 1.768 0.020 2 616 56 62 MET HB3 H 1.723 0.020 2 617 56 62 MET HG2 H 1.898 0.020 2 618 56 62 MET HG3 H 1.364 0.020 2 619 56 62 MET HE H 0.540 0.020 1 620 56 62 MET C C 172.799 0.3 1 621 56 62 MET CA C 55.144 0.3 1 622 56 62 MET CB C 37.539 0.3 1 623 56 62 MET CG C 29.162 0.3 1 624 56 62 MET CE C 13.153 0.3 1 625 56 62 MET N N 119.272 0.3 1 626 57 63 ASN H H 8.897 0.020 1 627 57 63 ASN HA H 3.909 0.020 1 628 57 63 ASN HB2 H 2.732 0.020 2 629 57 63 ASN HB3 H 2.469 0.020 2 630 57 63 ASN HD21 H 6.882 0.020 1 631 57 63 ASN HD22 H 6.802 0.020 1 632 57 63 ASN C C 178.304 0.3 1 633 57 63 ASN CA C 51.351 0.3 1 634 57 63 ASN CB C 37.178 0.3 1 635 57 63 ASN CG C 174.639 0.3 1 636 57 63 ASN N N 127.269 0.3 1 637 57 63 ASN ND2 N 109.645 0.3 1 638 58 64 VAL H H 8.853 0.020 1 639 58 64 VAL HA H 3.994 0.020 1 640 58 64 VAL HB H 2.337 0.020 1 641 58 64 VAL HG1 H 1.124 0.020 1 642 58 64 VAL HG2 H 0.862 0.020 1 643 58 64 VAL C C 176.558 0.3 1 644 58 64 VAL CA C 63.683 0.3 1 645 58 64 VAL CB C 30.874 0.3 1 646 58 64 VAL CG1 C 23.294 0.3 1 647 58 64 VAL CG2 C 17.378 0.3 1 648 58 64 VAL N N 122.189 0.3 1 649 59 65 ASP H H 8.117 0.020 1 650 59 65 ASP HA H 4.390 0.020 1 651 59 65 ASP HB2 H 2.759 0.020 2 652 59 65 ASP HB3 H 2.565 0.020 2 653 59 65 ASP C C 177.841 0.3 1 654 59 65 ASP CA C 56.385 0.3 1 655 59 65 ASP CB C 39.391 0.3 1 656 59 65 ASP N N 121.742 0.3 1 657 60 66 ASP H H 6.662 0.020 1 658 60 66 ASP HA H 4.669 0.020 1 659 60 66 ASP HB2 H 2.836 0.020 2 660 60 66 ASP HB3 H 2.256 0.020 2 661 60 66 ASP C C 175.240 0.3 1 662 60 66 ASP CA C 53.612 0.3 1 663 60 66 ASP CB C 42.322 0.3 1 664 60 66 ASP CG C 178.636 0.3 1 665 60 66 ASP N N 115.130 0.3 1 666 61 67 ASN H H 6.862 0.020 1 667 61 67 ASN HA H 5.207 0.020 1 668 61 67 ASN HB2 H 2.754 0.020 2 669 61 67 ASN HB3 H 2.650 0.020 2 670 61 67 ASN HD22 H 7.036 0.020 1 671 61 67 ASN CA C 51.750 0.3 1 672 61 67 ASN CB C 41.411 0.3 1 673 61 67 ASN CG C 169.623 0.3 1 674 61 67 ASN N N 116.590 0.3 1 675 61 67 ASN ND2 N 119.662 0.3 1 676 62 68 PRO HA H 4.511 0.020 1 677 62 68 PRO HB2 H 2.279 0.020 2 678 62 68 PRO HB3 H 1.946 0.020 2 679 62 68 PRO HG2 H 2.000 0.020 2 680 62 68 PRO HG3 H 1.978 0.020 2 681 62 68 PRO HD2 H 3.828 0.020 2 682 62 68 PRO HD3 H 3.331 0.020 2 683 62 68 PRO C C 180.175 0.3 1 684 62 68 PRO CA C 63.214 0.3 1 685 62 68 PRO CB C 32.269 0.3 1 686 62 68 PRO CG C 26.571 0.3 1 687 62 68 PRO CD C 49.276 0.3 1 688 63 69 ALA H H 9.773 0.020 1 689 63 69 ALA HA H 4.151 0.020 1 690 63 69 ALA HB H 1.298 0.020 1 691 63 69 ALA C C 180.603 0.3 1 692 63 69 ALA CA C 55.672 0.3 1 693 63 69 ALA CB C 18.148 0.3 1 694 63 69 ALA N N 125.927 0.3 1 695 64 70 THR H H 9.494 0.020 1 696 64 70 THR HA H 3.742 0.020 1 697 64 70 THR HB H 4.182 0.020 1 698 64 70 THR HG2 H 0.321 0.020 1 699 64 70 THR CA C 69.110 0.3 1 700 64 70 THR CB C 65.411 0.3 1 701 64 70 THR CG2 C 19.562 0.3 1 702 64 70 THR N N 118.752 0.3 1 703 65 71 PRO HA H 3.765 0.020 1 704 65 71 PRO HB2 H 1.902 0.020 2 705 65 71 PRO HB3 H 1.739 0.020 2 706 65 71 PRO HG2 H 2.383 0.020 2 707 65 71 PRO HG3 H 1.893 0.020 2 708 65 71 PRO HD2 H 4.014 0.020 2 709 65 71 PRO HD3 H 3.609 0.020 2 710 65 71 PRO C C 178.198 0.3 1 711 65 71 PRO CA C 65.818 0.3 1 712 65 71 PRO CB C 29.765 0.3 1 713 65 71 PRO CG C 28.864 0.3 1 714 65 71 PRO CD C 51.213 0.3 1 715 66 72 SER H H 6.693 0.020 1 716 66 72 SER HA H 4.234 0.020 1 717 66 72 SER HB2 H 3.992 0.020 2 718 66 72 SER HB3 H 3.922 0.020 2 719 66 72 SER C C 177.681 0.3 1 720 66 72 SER CA C 60.990 0.3 1 721 66 72 SER CB C 62.545 0.3 1 722 66 72 SER N N 109.797 0.3 1 723 67 73 LYS H H 7.912 0.020 1 724 67 73 LYS HA H 3.838 0.020 1 725 67 73 LYS HB2 H 1.723 0.020 2 726 67 73 LYS HB3 H 1.691 0.020 2 727 67 73 LYS HG2 H 1.087 0.020 2 728 67 73 LYS HG3 H 0.716 0.020 2 729 67 73 LYS HD2 H 1.494 0.020 2 730 67 73 LYS HD3 H 1.434 0.020 2 731 67 73 LYS HE2 H 2.850 0.020 2 732 67 73 LYS HE3 H 2.814 0.020 2 733 67 73 LYS C C 177.788 0.3 1 734 67 73 LYS CA C 58.851 0.3 1 735 67 73 LYS CB C 31.785 0.3 1 736 67 73 LYS CG C 24.032 0.3 1 737 67 73 LYS CD C 28.891 0.3 1 738 67 73 LYS CE C 42.017 0.3 1 739 67 73 LYS N N 123.532 0.3 1 740 68 74 TYR H H 7.129 0.020 1 741 68 74 TYR HA H 4.280 0.020 1 742 68 74 TYR HB2 H 3.296 0.020 2 743 68 74 TYR HB3 H 2.075 0.020 2 744 68 74 TYR HD1 H 7.083 0.020 1 745 68 74 TYR HD2 H 7.083 0.020 1 746 68 74 TYR HE1 H 6.777 0.020 1 747 68 74 TYR HE2 H 6.777 0.020 1 748 68 74 TYR C C 174.777 0.3 1 749 68 74 TYR CA C 58.930 0.3 1 750 68 74 TYR CB C 37.767 0.3 1 751 68 74 TYR CE1 C 117.545 0.3 1 752 68 74 TYR CE2 C 118.430 0.3 1 753 68 74 TYR N N 113.246 0.3 1 754 69 75 GLY H H 7.520 0.020 1 755 69 75 GLY HA2 H 3.779 0.020 2 756 69 75 GLY HA3 H 3.747 0.020 2 757 69 75 GLY C C 174.821 0.3 1 758 69 75 GLY CA C 46.838 0.3 1 759 69 75 GLY N N 109.025 0.3 1 760 70 76 ILE H H 7.905 0.020 1 761 70 76 ILE HA H 3.732 0.020 1 762 70 76 ILE HB H 1.486 0.020 1 763 70 76 ILE HG12 H 0.798 0.020 2 764 70 76 ILE HG13 H 0.738 0.020 2 765 70 76 ILE HG2 H 0.556 0.020 1 766 70 76 ILE HD1 H 0.000 0.020 1 767 70 76 ILE C C 176.167 0.3 1 768 70 76 ILE CA C 61.346 0.3 1 769 70 76 ILE CB C 35.746 0.3 1 770 70 76 ILE CG1 C 27.032 0.3 1 771 70 76 ILE CG2 C 16.672 0.3 1 772 70 76 ILE CD1 C 11.447 0.3 1 773 70 76 ILE N N 118.955 0.3 1 774 71 77 ARG H H 8.728 0.020 1 775 71 77 ARG HA H 4.412 0.020 1 776 71 77 ARG HB2 H 1.897 0.020 2 777 71 77 ARG HB3 H 1.626 0.020 2 778 71 77 ARG HG2 H 1.532 0.020 2 779 71 77 ARG HG3 H 1.502 0.020 2 780 71 77 ARG HD2 H 3.127 0.020 2 781 71 77 ARG HD3 H 3.100 0.020 2 782 71 77 ARG HE H 7.144 0.020 1 783 71 77 ARG C C 174.848 0.3 1 784 71 77 ARG CA C 55.474 0.3 1 785 71 77 ARG CB C 31.389 0.3 1 786 71 77 ARG CG C 26.356 0.3 1 787 71 77 ARG CD C 42.744 0.3 1 788 71 77 ARG N N 127.593 0.3 1 789 71 77 ARG NE N 84.103 0.3 1 790 72 78 ALA H H 7.727 0.020 1 791 72 78 ALA HA H 4.575 0.020 1 792 72 78 ALA HB H 1.255 0.020 1 793 72 78 ALA C C 174.572 0.3 1 794 72 78 ALA CA C 51.077 0.3 1 795 72 78 ALA CB C 21.119 0.3 1 796 72 78 ALA N N 122.461 0.3 1 797 73 79 ILE H H 8.195 0.020 1 798 73 79 ILE HA H 4.512 0.020 1 799 73 79 ILE HB H 1.745 0.020 1 800 73 79 ILE HG12 H 1.401 0.020 2 801 73 79 ILE HG13 H 1.167 0.020 2 802 73 79 ILE HG2 H 0.711 0.020 1 803 73 79 ILE HD1 H 0.373 0.020 1 804 73 79 ILE CA C 56.917 0.3 1 805 73 79 ILE CB C 40.013 0.3 1 806 73 79 ILE CG1 C 24.993 0.3 1 807 73 79 ILE CG2 C 15.477 0.3 1 808 73 79 ILE CD1 C 14.273 0.3 1 809 73 79 ILE N N 115.894 0.3 1 810 74 80 PRO HA H 5.035 0.020 1 811 74 80 PRO HB2 H 2.627 0.020 2 812 74 80 PRO HB3 H 2.063 0.020 2 813 74 80 PRO HG2 H 1.803 0.020 2 814 74 80 PRO HG3 H 1.722 0.020 2 815 74 80 PRO HD2 H 3.595 0.020 2 816 74 80 PRO HD3 H 3.456 0.020 2 817 74 80 PRO C C 176.719 0.3 1 818 74 80 PRO CA C 62.762 0.3 1 819 74 80 PRO CB C 34.719 0.3 1 820 74 80 PRO CG C 24.791 0.3 1 821 74 80 PRO CD C 50.762 0.3 1 822 75 81 THR H H 8.242 0.020 1 823 75 81 THR HA H 5.245 0.020 1 824 75 81 THR HB H 3.917 0.020 1 825 75 81 THR HG2 H 1.158 0.020 1 826 75 81 THR C C 171.940 0.3 1 827 75 81 THR CA C 63.370 0.3 1 828 75 81 THR CB C 73.822 0.3 1 829 75 81 THR CG2 C 21.803 0.3 1 830 75 81 THR N N 117.320 0.3 1 831 76 82 LEU H H 9.316 0.020 1 832 76 82 LEU HA H 5.885 0.020 1 833 76 82 LEU HB2 H 1.661 0.020 2 834 76 82 LEU HB3 H 1.184 0.020 2 835 76 82 LEU HG H 1.787 0.020 1 836 76 82 LEU HD1 H 0.704 0.020 1 837 76 82 LEU HD2 H 0.764 0.020 1 838 76 82 LEU C C 176.327 0.3 1 839 76 82 LEU CA C 52.413 0.3 1 840 76 82 LEU CB C 44.303 0.3 1 841 76 82 LEU CG C 26.457 0.3 1 842 76 82 LEU CD1 C 25.889 0.3 1 843 76 82 LEU CD2 C 23.728 0.3 1 844 76 82 LEU N N 126.550 0.3 1 845 77 83 ILE H H 8.554 0.020 1 846 77 83 ILE HA H 4.766 0.020 1 847 77 83 ILE HB H 1.648 0.020 1 848 77 83 ILE HG12 H 1.638 0.020 2 849 77 83 ILE HG13 H 0.885 0.020 2 850 77 83 ILE HG2 H 0.246 0.020 1 851 77 83 ILE HD1 H 0.572 0.020 1 852 77 83 ILE C C 173.601 0.3 1 853 77 83 ILE CA C 60.711 0.3 1 854 77 83 ILE CB C 41.173 0.3 1 855 77 83 ILE CG1 C 28.029 0.3 1 856 77 83 ILE CG2 C 19.873 0.3 1 857 77 83 ILE CD1 C 13.208 0.3 1 858 77 83 ILE N N 118.745 0.3 1 859 78 84 LEU H H 8.538 0.020 1 860 78 84 LEU HA H 5.411 0.020 1 861 78 84 LEU HB2 H 1.721 0.020 2 862 78 84 LEU HB3 H 1.049 0.020 2 863 78 84 LEU HG H 1.265 0.020 1 864 78 84 LEU HD1 H 0.629 0.020 1 865 78 84 LEU HD2 H 0.733 0.020 1 866 78 84 LEU C C 174.153 0.3 1 867 78 84 LEU CA C 52.671 0.3 1 868 78 84 LEU CB C 45.095 0.3 1 869 78 84 LEU CG C 26.798 0.3 1 870 78 84 LEU CD1 C 26.039 0.3 1 871 78 84 LEU CD2 C 22.932 0.3 1 872 78 84 LEU N N 128.395 0.3 1 873 79 85 PHE H H 10.192 0.020 1 874 79 85 PHE HA H 5.289 0.020 1 875 79 85 PHE HB2 H 2.893 0.020 2 876 79 85 PHE HB3 H 2.702 0.020 2 877 79 85 PHE HD1 H 7.382 0.020 1 878 79 85 PHE HE1 H 6.435 0.020 1 879 79 85 PHE HE2 H 6.435 0.020 1 880 79 85 PHE HZ H 6.070 0.020 1 881 79 85 PHE C C 176.167 0.3 1 882 79 85 PHE CA C 56.860 0.3 1 883 79 85 PHE CB C 43.114 0.3 1 884 79 85 PHE CD1 C 130.871 0.3 1 885 79 85 PHE CE1 C 132.894 0.3 1 886 79 85 PHE CZ C 131.285 0.3 1 887 79 85 PHE N N 127.487 0.3 1 888 80 86 LYS H H 8.809 0.020 1 889 80 86 LYS HA H 4.469 0.020 1 890 80 86 LYS HB2 H 1.747 0.020 2 891 80 86 LYS HB3 H 1.525 0.020 2 892 80 86 LYS HG2 H 1.361 0.020 2 893 80 86 LYS HG3 H 1.314 0.020 2 894 80 86 LYS HD2 H 1.782 0.020 2 895 80 86 LYS HD3 H 1.725 0.020 2 896 80 86 LYS HE2 H 2.997 0.020 2 897 80 86 LYS HE3 H 2.977 0.020 2 898 80 86 LYS C C 176.541 0.3 1 899 80 86 LYS CA C 56.622 0.3 1 900 80 86 LYS CB C 36.103 0.3 1 901 80 86 LYS CG C 25.496 0.3 1 902 80 86 LYS CD C 29.850 0.3 1 903 80 86 LYS CE C 41.965 0.3 1 904 80 86 LYS N N 117.353 0.3 1 905 81 87 ASN H H 9.399 0.020 1 906 81 87 ASN HA H 4.600 0.020 1 907 81 87 ASN HB2 H 3.071 0.020 2 908 81 87 ASN HB3 H 2.785 0.020 2 909 81 87 ASN HD21 H 7.710 0.020 1 910 81 87 ASN HD22 H 6.987 0.020 1 911 81 87 ASN C C 175.347 0.3 1 912 81 87 ASN CA C 54.279 0.3 1 913 81 87 ASN CB C 37.209 0.3 1 914 81 87 ASN CG C 178.261 0.3 1 915 81 87 ASN N N 126.145 0.3 1 916 81 87 ASN ND2 N 112.861 0.3 1 917 82 88 GLY H H 9.226 0.020 1 918 82 88 GLY HA2 H 4.269 0.020 2 919 82 88 GLY HA3 H 3.542 0.020 2 920 82 88 GLY C C 173.120 0.3 1 921 82 88 GLY CA C 45.808 0.3 1 922 82 88 GLY N N 103.321 0.3 1 923 83 89 GLU H H 7.822 0.020 1 924 83 89 GLU HA H 4.781 0.020 1 925 83 89 GLU HB2 H 2.058 0.020 2 926 83 89 GLU HB3 H 1.879 0.020 2 927 83 89 GLU HG2 H 2.330 0.020 2 928 83 89 GLU HG3 H 2.224 0.020 2 929 83 89 GLU C C 174.991 0.3 1 930 83 89 GLU CA C 53.990 0.3 1 931 83 89 GLU CB C 32.577 0.3 1 932 83 89 GLU CG C 35.391 0.3 1 933 83 89 GLU CD C 183.838 0.3 1 934 83 89 GLU N N 118.948 0.3 1 935 84 90 VAL H H 8.779 0.020 1 936 84 90 VAL HA H 3.145 0.020 1 937 84 90 VAL HB H 1.879 0.020 1 938 84 90 VAL HG1 H 0.702 0.020 1 939 84 90 VAL HG2 H 0.589 0.020 1 940 84 90 VAL C C 177.218 0.3 1 941 84 90 VAL CA C 64.040 0.3 1 942 84 90 VAL CB C 31.767 0.3 1 943 84 90 VAL CG1 C 22.628 0.3 1 944 84 90 VAL CG2 C 20.626 0.3 1 945 84 90 VAL N N 122.533 0.3 1 946 85 91 VAL H H 9.229 0.020 1 947 85 91 VAL HA H 4.251 0.020 1 948 85 91 VAL HB H 1.874 0.020 1 949 85 91 VAL HG1 H 0.835 0.020 1 950 85 91 VAL HG2 H 0.927 0.020 1 951 85 91 VAL C C 175.561 0.3 1 952 85 91 VAL CA C 62.416 0.3 1 953 85 91 VAL CB C 33.211 0.3 1 954 85 91 VAL CG1 C 21.075 0.3 1 955 85 91 VAL CG2 C 21.623 0.3 1 956 85 91 VAL N N 125.835 0.3 1 957 86 92 GLU H H 7.348 0.020 1 958 86 92 GLU HA H 4.591 0.020 1 959 86 92 GLU HB2 H 1.965 0.020 2 960 86 92 GLU HB3 H 1.620 0.020 2 961 86 92 GLU HG2 H 2.144 0.020 2 962 86 92 GLU HG3 H 2.116 0.020 2 963 86 92 GLU C C 172.603 0.3 1 964 86 92 GLU CA C 55.484 0.3 1 965 86 92 GLU CB C 32.839 0.3 1 966 86 92 GLU CG C 35.714 0.3 1 967 86 92 GLU CD C 181.472 0.3 1 968 86 92 GLU N N 117.848 0.3 1 969 87 93 GLN H H 8.869 0.020 1 970 87 93 GLN HA H 5.244 0.020 1 971 87 93 GLN HB2 H 2.053 0.020 2 972 87 93 GLN HB3 H 1.881 0.020 2 973 87 93 GLN HG2 H 2.078 0.020 2 974 87 93 GLN HG3 H 2.007 0.020 2 975 87 93 GLN HE21 H 7.179 0.020 1 976 87 93 GLN HE22 H 6.757 0.020 1 977 87 93 GLN C C 173.975 0.3 1 978 87 93 GLN CA C 54.563 0.3 1 979 87 93 GLN CB C 31.478 0.3 1 980 87 93 GLN CG C 32.853 0.3 1 981 87 93 GLN CD C 178.814 0.3 1 982 87 93 GLN N N 124.426 0.3 1 983 87 93 GLN NE2 N 108.806 0.3 1 984 88 94 VAL H H 9.167 0.020 1 985 88 94 VAL HA H 4.512 0.020 1 986 88 94 VAL HB H 1.947 0.020 1 987 88 94 VAL HG1 H 0.871 0.020 1 988 88 94 VAL HG2 H 0.831 0.020 1 989 88 94 VAL C C 174.011 0.3 1 990 88 94 VAL CA C 60.752 0.3 1 991 88 94 VAL CB C 35.192 0.3 1 992 88 94 VAL CG1 C 21.737 0.3 1 993 88 94 VAL CG2 C 20.377 0.3 1 994 88 94 VAL N N 123.554 0.3 1 995 89 95 THR H H 8.759 0.020 1 996 89 95 THR HA H 4.978 0.020 1 997 89 95 THR HB H 3.898 0.020 1 998 89 95 THR HG2 H 1.136 0.020 1 999 89 95 THR C C 174.064 0.3 1 1000 89 95 THR CA C 61.307 0.3 1 1001 89 95 THR CB C 70.936 0.3 1 1002 89 95 THR CG2 C 21.358 0.3 1 1003 89 95 THR N N 122.235 0.3 1 1004 90 96 GLY H H 8.385 0.020 1 1005 90 96 GLY HA2 H 4.345 0.020 2 1006 90 96 GLY HA3 H 3.599 0.020 2 1007 90 96 GLY C C 171.864 0.3 1 1008 90 96 GLY CA C 43.233 0.3 1 1009 90 96 GLY N N 112.824 0.3 1 1010 91 97 ALA H H 8.289 0.020 1 1011 91 97 ALA HA H 4.242 0.020 1 1012 91 97 ALA HB H 1.264 0.020 1 1013 91 97 ALA C C 177.521 0.3 1 1014 91 97 ALA CA C 52.382 0.3 1 1015 91 97 ALA CB C 18.148 0.3 1 1016 91 97 ALA N N 120.592 0.3 1 1017 92 98 VAL H H 7.177 0.020 1 1018 92 98 VAL HA H 4.368 0.020 1 1019 92 98 VAL HB H 1.965 0.020 1 1020 92 98 VAL HG1 H 0.831 0.020 1 1021 92 98 VAL HG2 H 0.721 0.020 1 1022 92 98 VAL C C 174.581 0.3 1 1023 92 98 VAL CA C 60.039 0.3 1 1024 92 98 VAL CB C 34.488 0.3 1 1025 92 98 VAL CG1 C 22.237 0.3 1 1026 92 98 VAL CG2 C 19.274 0.3 1 1027 92 98 VAL N N 118.281 0.3 1 1028 93 99 SER H H 8.499 0.020 1 1029 93 99 SER HA H 4.344 0.020 1 1030 93 99 SER HB2 H 4.311 0.020 2 1031 93 99 SER HB3 H 3.987 0.020 2 1032 93 99 SER C C 174.599 0.3 1 1033 93 99 SER CA C 57.003 0.3 1 1034 93 99 SER CB C 65.411 0.3 1 1035 93 99 SER N N 117.964 0.3 1 1036 94 100 LYS H H 9.071 0.020 1 1037 94 100 LYS HA H 3.632 0.020 1 1038 94 100 LYS HB2 H 1.934 0.020 2 1039 94 100 LYS HB3 H 1.876 0.020 2 1040 94 100 LYS HG2 H 1.362 0.020 2 1041 94 100 LYS HG3 H 1.190 0.020 2 1042 94 100 LYS HD2 H 1.726 0.020 2 1043 94 100 LYS HD3 H 1.671 0.020 2 1044 94 100 LYS HE2 H 2.954 0.020 2 1045 94 100 LYS HE3 H 2.813 0.020 2 1046 94 100 LYS C C 178.340 0.3 1 1047 94 100 LYS CA C 60.831 0.3 1 1048 94 100 LYS CB C 32.617 0.3 1 1049 94 100 LYS CG C 25.194 0.3 1 1050 94 100 LYS CD C 29.314 0.3 1 1051 94 100 LYS CE C 41.861 0.3 1 1052 94 100 LYS N N 121.133 0.3 1 1053 95 101 SER H H 8.554 0.020 1 1054 95 101 SER HA H 3.927 0.020 1 1055 95 101 SER HB2 H 3.996 0.020 2 1056 95 101 SER HB3 H 3.857 0.020 2 1057 95 101 SER C C 176.630 0.3 1 1058 95 101 SER CA C 61.597 0.3 1 1059 95 101 SER CB C 62.216 0.3 1 1060 95 101 SER N N 112.049 0.3 1 1061 96 102 SER H H 7.898 0.020 1 1062 96 102 SER HA H 4.239 0.020 1 1063 96 102 SER HB2 H 3.920 0.020 2 1064 96 102 SER HB3 H 3.834 0.020 2 1065 96 102 SER C C 177.449 0.3 1 1066 96 102 SER CA C 61.973 0.3 1 1067 96 102 SER CB C 62.937 0.3 1 1068 96 102 SER N N 118.955 0.3 1 1069 97 103 ILE H H 8.041 0.020 1 1070 97 103 ILE HA H 3.479 0.020 1 1071 97 103 ILE HB H 1.708 0.020 1 1072 97 103 ILE HG12 H 1.850 0.020 2 1073 97 103 ILE HG13 H 1.822 0.020 2 1074 97 103 ILE HG2 H 0.606 0.020 1 1075 97 103 ILE HD1 H 0.524 0.020 1 1076 97 103 ILE C C 177.734 0.3 1 1077 97 103 ILE CA C 65.862 0.3 1 1078 97 103 ILE CB C 37.252 0.3 1 1079 97 103 ILE CG1 C 28.617 0.3 1 1080 97 103 ILE CG2 C 18.751 0.3 1 1081 97 103 ILE CD1 C 13.495 0.3 1 1082 97 103 ILE N N 124.129 0.3 1 1083 98 104 LYS H H 8.326 0.020 1 1084 98 104 LYS HA H 3.734 0.020 1 1085 98 104 LYS HB2 H 1.898 0.020 2 1086 98 104 LYS HB3 H 1.841 0.020 2 1087 98 104 LYS HG2 H 1.550 0.020 2 1088 98 104 LYS HG3 H 1.485 0.020 2 1089 98 104 LYS HD2 H 1.866 0.020 2 1090 98 104 LYS HD3 H 1.729 0.020 2 1091 98 104 LYS HE2 H 2.323 0.020 2 1092 98 104 LYS HE3 H 2.166 0.020 2 1093 98 104 LYS C C 179.213 0.3 1 1094 98 104 LYS CA C 60.958 0.3 1 1095 98 104 LYS CB C 31.107 0.3 1 1096 98 104 LYS CG C 26.250 0.3 1 1097 98 104 LYS CD C 29.630 0.3 1 1098 98 104 LYS CE C 35.757 0.3 1 1099 98 104 LYS N N 119.271 0.3 1 1100 99 105 ASP H H 8.104 0.020 1 1101 99 105 ASP HA H 4.392 0.020 1 1102 99 105 ASP HB2 H 2.724 0.020 2 1103 99 105 ASP HB3 H 2.585 0.020 2 1104 99 105 ASP C C 177.521 0.3 1 1105 99 105 ASP CA C 57.355 0.3 1 1106 99 105 ASP CB C 40.219 0.3 1 1107 99 105 ASP CG C 178.910 0.3 1 1108 99 105 ASP N N 119.534 0.3 1 1109 100 106 MET H H 7.584 0.020 1 1110 100 106 MET HA H 4.040 0.020 1 1111 100 106 MET HB2 H 2.206 0.020 2 1112 100 106 MET HB3 H 2.129 0.020 2 1113 100 106 MET HG2 H 2.462 0.020 2 1114 100 106 MET HG3 H 2.434 0.020 2 1115 100 106 MET C C 178.483 0.3 1 1116 100 106 MET CA C 58.880 0.3 1 1117 100 106 MET CB C 32.340 0.3 1 1118 100 106 MET CG C 30.841 0.3 1 1119 100 106 MET CE C 18.668 0.3 1 1120 100 106 MET N N 120.559 0.3 1 1121 101 107 ILE H H 8.258 0.020 1 1122 101 107 ILE HA H 3.365 0.020 1 1123 101 107 ILE HB H 1.745 0.020 1 1124 101 107 ILE HG12 H 1.575 0.020 2 1125 101 107 ILE HG13 H 0.512 0.020 2 1126 101 107 ILE HG2 H 0.423 0.020 1 1127 101 107 ILE HD1 H 0.143 0.020 1 1128 101 107 ILE C C 177.717 0.3 1 1129 101 107 ILE CA C 64.793 0.3 1 1130 101 107 ILE CB C 37.806 0.3 1 1131 101 107 ILE CG1 C 29.147 0.3 1 1132 101 107 ILE CG2 C 17.856 0.3 1 1133 101 107 ILE CD1 C 13.295 0.3 1 1134 101 107 ILE N N 118.945 0.3 1 1135 102 108 ALA H H 8.321 0.020 1 1136 102 108 ALA HA H 3.981 0.020 1 1137 102 108 ALA HB H 1.509 0.020 1 1138 102 108 ALA C C 179.338 0.3 1 1139 102 108 ALA CA C 54.889 0.3 1 1140 102 108 ALA CB C 18.228 0.3 1 1141 102 108 ALA N N 121.909 0.3 1 1142 103 109 GLN H H 8.082 0.020 1 1143 103 109 GLN HA H 4.147 0.020 1 1144 103 109 GLN HB2 H 2.086 0.020 2 1145 103 109 GLN HB3 H 2.014 0.020 2 1146 103 109 GLN HG2 H 2.481 0.020 2 1147 103 109 GLN HG3 H 2.349 0.020 2 1148 103 109 GLN HE21 H 7.585 0.020 1 1149 103 109 GLN HE22 H 6.815 0.020 1 1150 103 109 GLN C C 178.019 0.3 1 1151 103 109 GLN CA C 57.425 0.3 1 1152 103 109 GLN CB C 29.448 0.3 1 1153 103 109 GLN CG C 33.961 0.3 1 1154 103 109 GLN CD C 180.333 0.3 1 1155 103 109 GLN N N 112.970 0.3 1 1156 103 109 GLN NE2 N 112.131 0.3 1 1157 104 110 LYS H H 8.185 0.020 1 1158 104 110 LYS HA H 4.481 0.020 1 1159 104 110 LYS HB2 H 1.708 0.020 2 1160 104 110 LYS HB3 H 1.593 0.020 2 1161 104 110 LYS HG2 H 1.365 0.020 2 1162 104 110 LYS HG3 H 1.338 0.020 2 1163 104 110 LYS HD2 H 1.571 0.020 2 1164 104 110 LYS HD3 H 1.484 0.020 2 1165 104 110 LYS HE2 H 2.930 0.020 2 1166 104 110 LYS HE3 H 2.906 0.020 2 1167 104 110 LYS C C 176.630 0.3 1 1168 104 110 LYS CA C 55.474 0.3 1 1169 104 110 LYS CB C 33.766 0.3 1 1170 104 110 LYS CG C 25.114 0.3 1 1171 104 110 LYS CD C 28.574 0.3 1 1172 104 110 LYS CE C 41.883 0.3 1 1173 104 110 LYS N N 114.101 0.3 1 1174 105 111 ALA H H 8.118 0.020 1 1175 105 111 ALA HA H 4.482 0.020 1 1176 105 111 ALA HB H 1.425 0.020 1 1177 105 111 ALA C C 176.933 0.3 1 1178 105 111 ALA CA C 53.177 0.3 1 1179 105 111 ALA CB C 20.593 0.3 1 1180 105 111 ALA N N 119.570 0.3 1 1181 106 112 LEU H H 7.663 0.020 1 1182 106 112 LEU HA H 4.437 0.020 1 1183 106 112 LEU HB2 H 1.733 0.020 2 1184 106 112 LEU HB3 H 1.671 0.020 2 1185 106 112 LEU HG H 1.481 0.020 1 1186 106 112 LEU HD1 H 0.923 0.020 1 1187 106 112 LEU HD2 H 0.784 0.020 1 1188 106 112 LEU C C 176.452 0.3 1 1189 106 112 LEU CA C 54.365 0.3 1 1190 106 112 LEU CB C 41.966 0.3 1 1191 106 112 LEU CG C 26.039 0.3 1 1192 106 112 LEU CD1 C 25.194 0.3 1 1193 106 112 LEU CD2 C 22.295 0.3 1 1194 106 112 LEU N N 116.604 0.3 1 1195 107 113 GLY H H 7.555 0.020 1 1196 107 113 GLY HA2 H 3.792 0.020 2 1197 107 113 GLY HA3 H 3.666 0.020 2 1198 107 113 GLY CA C 46.006 0.3 1 1199 107 113 GLY N N 114.434 0.3 1 stop_ save_