data_16713 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone and side-chain chemical shift assignments for reduced desulthioredoxin ; _BMRB_accession_number 16713 _BMRB_flat_file_name bmr16713.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" 640 "13C chemical shifts" 489 "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 16712 'oxidized 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 16712 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 Bacteria . 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' DTT 0.01 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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 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 HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '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 8.660 0.020 1 2 3 3 ALA HA H 4.237 0.020 1 3 3 3 ALA HB H 1.187 0.020 1 4 3 3 ALA C C 174.278 0.3 1 5 3 3 ALA CA C 49.122 0.3 1 6 3 3 ALA CB C 16.241 0.3 1 7 3 3 ALA N N 125.276 0.3 1 8 4 4 ILE H H 8.178 0.020 1 9 4 4 ILE HA H 3.824 0.020 1 10 4 4 ILE HB H 1.491 0.020 1 11 4 4 ILE HD1 H 0.567 0.020 1 12 4 4 ILE HG12 H 1.479 0.020 2 13 4 4 ILE HG13 H 0.573 0.020 2 14 4 4 ILE HG2 H 0.541 0.020 1 15 4 4 ILE C C 173.383 0.3 1 16 4 4 ILE CA C 58.688 0.3 1 17 4 4 ILE CB C 34.959 0.3 1 18 4 4 ILE CD1 C 10.957 0.3 1 19 4 4 ILE CG1 C 24.491 0.3 1 20 4 4 ILE CG2 C 14.431 0.3 1 21 4 4 ILE N N 121.823 0.3 1 22 5 5 ARG H H 8.008 0.020 1 23 5 5 ARG HA H 4.095 0.020 1 24 5 5 ARG HB2 H 1.694 0.020 1 25 5 5 ARG HB3 H 1.694 0.020 1 26 5 5 ARG HD2 H 2.993 0.020 1 27 5 5 ARG HD3 H 2.993 0.020 1 28 5 5 ARG HE H 7.145 0.020 1 29 5 5 ARG HG2 H 1.301 0.020 1 30 5 5 ARG HG3 H 1.301 0.020 1 31 5 5 ARG C C 171.931 0.3 1 32 5 5 ARG CA C 53.121 0.3 1 33 5 5 ARG CB C 28.610 0.3 1 34 5 5 ARG CD C 40.443 0.3 1 35 5 5 ARG CG C 24.209 0.3 1 36 5 5 ARG N N 130.656 0.3 1 37 5 5 ARG NE N 83.650 0.3 1 38 6 6 ASP H H 8.647 0.020 1 39 6 6 ASP HA H 4.874 0.020 1 40 6 6 ASP HB2 H 2.712 0.020 2 41 6 6 ASP HB3 H 2.411 0.020 2 42 6 6 ASP C C 174.746 0.3 1 43 6 6 ASP CA C 50.874 0.3 1 44 6 6 ASP CB C 38.359 0.3 1 45 6 6 ASP CG C 177.680 0.3 1 46 6 6 ASP N N 126.007 0.3 1 47 7 7 ILE H H 9.194 0.020 1 48 7 7 ILE HA H 4.466 0.020 1 49 7 7 ILE HB H 1.620 0.020 1 50 7 7 ILE HD1 H 0.683 0.020 1 51 7 7 ILE HG12 H 1.271 0.020 2 52 7 7 ILE HG13 H 1.027 0.020 2 53 7 7 ILE HG2 H 0.720 0.020 1 54 7 7 ILE C C 173.009 0.3 1 55 7 7 ILE CA C 56.798 0.3 1 56 7 7 ILE CB C 36.705 0.3 1 57 7 7 ILE CD1 C 10.418 0.3 1 58 7 7 ILE CG1 C 24.102 0.3 1 59 7 7 ILE CG2 C 15.388 0.3 1 60 7 7 ILE N N 122.155 0.3 1 61 8 8 THR H H 8.408 0.020 1 62 8 8 THR HA H 3.486 0.020 1 63 8 8 THR HB H 4.056 0.020 1 64 8 8 THR HG2 H 1.106 0.020 1 65 8 8 THR C C 171.963 0.3 1 66 8 8 THR CA C 66.697 0.3 1 67 8 8 THR CB C 65.553 0.3 1 68 8 8 THR CG2 C 19.776 0.3 1 69 8 8 THR N N 120.372 0.3 1 70 9 9 THR H H 8.131 0.020 1 71 9 9 THR HA H 3.837 0.020 1 72 9 9 THR HB H 3.936 0.020 1 73 9 9 THR HG2 H 0.984 0.020 1 74 9 9 THR C C 172.591 0.3 1 75 9 9 THR CA C 62.316 0.3 1 76 9 9 THR CB C 65.560 0.3 1 77 9 9 THR CG2 C 18.853 0.3 1 78 9 9 THR N N 110.532 0.3 1 79 10 10 GLU H H 8.052 0.020 1 80 10 10 GLU HA H 3.959 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 1.858 0.020 2 84 10 10 GLU HG3 H 1.767 0.020 2 85 10 10 GLU C C 173.713 0.3 1 86 10 10 GLU CA C 54.220 0.3 1 87 10 10 GLU CB C 27.620 0.3 1 88 10 10 GLU CD C 180.602 0.3 1 89 10 10 GLU CG C 33.001 0.3 1 90 10 10 GLU N N 119.799 0.3 1 91 11 11 ALA H H 7.849 0.020 1 92 11 11 ALA HA H 3.212 0.020 1 93 11 11 ALA HB H 1.008 0.020 1 94 11 11 ALA C C 172.371 0.3 1 95 11 11 ALA CA C 50.709 0.3 1 96 11 11 ALA CB C 16.900 0.3 1 97 11 11 ALA N N 118.834 0.3 1 98 12 12 GLY H H 5.573 0.020 1 99 12 12 GLY HA2 H 4.140 0.020 2 100 12 12 GLY HA3 H 3.296 0.020 2 101 12 12 GLY C C 168.676 0.3 1 102 12 12 GLY CA C 41.037 0.3 1 103 12 12 GLY N N 105.356 0.3 1 104 13 13 MET H H 9.093 0.020 1 105 13 13 MET HA H 4.041 0.020 1 106 13 13 MET HB2 H 1.970 0.020 2 107 13 13 MET HB3 H 1.887 0.020 2 108 13 13 MET HE H 1.982 0.020 1 109 13 13 MET HG2 H 2.663 0.020 2 110 13 13 MET HG3 H 2.470 0.020 2 111 13 13 MET C C 175.714 0.3 1 112 13 13 MET CA C 54.956 0.3 1 113 13 13 MET CB C 26.590 0.3 1 114 13 13 MET CE C 13.209 0.3 1 115 13 13 MET CG C 29.394 0.3 1 116 13 13 MET N N 119.232 0.3 1 117 14 14 ALA H H 8.295 0.020 1 118 14 14 ALA HA H 3.945 0.020 1 119 14 14 ALA HB H 1.165 0.020 1 120 14 14 ALA C C 177.342 0.3 1 121 14 14 ALA CA C 51.967 0.3 1 122 14 14 ALA CB C 14.406 0.3 1 123 14 14 ALA N N 120.331 0.3 1 124 15 15 HIS H H 7.509 0.020 1 125 15 15 HIS HA H 3.963 0.020 1 126 15 15 HIS HB2 H 2.975 0.020 2 127 15 15 HIS HB3 H 2.618 0.020 2 128 15 15 HIS HD2 H 6.423 0.020 1 129 15 15 HIS HE1 H 7.639 0.020 1 130 15 15 HIS C C 175.648 0.3 1 131 15 15 HIS CA C 56.276 0.3 1 132 15 15 HIS CB C 27.167 0.3 1 133 15 15 HIS CD2 C 118.033 0.3 1 134 15 15 HIS CE1 C 135.945 0.3 1 135 15 15 HIS N N 117.838 0.3 1 136 16 16 PHE H H 7.980 0.020 1 137 16 16 PHE HA H 4.298 0.020 1 138 16 16 PHE HB2 H 3.250 0.020 2 139 16 16 PHE HB3 H 2.989 0.020 2 140 16 16 PHE HD1 H 7.114 0.020 1 141 16 16 PHE HD2 H 7.114 0.020 1 142 16 16 PHE HE1 H 6.548 0.020 1 143 16 16 PHE HE2 H 6.548 0.020 1 144 16 16 PHE HZ H 6.963 0.020 1 145 16 16 PHE C C 174.219 0.3 1 146 16 16 PHE CA C 53.761 0.3 1 147 16 16 PHE CB C 33.558 0.3 1 148 16 16 PHE CD1 C 128.514 0.3 1 149 16 16 PHE CE1 C 125.661 0.3 1 150 16 16 PHE CZ C 116.866 0.3 1 151 16 16 PHE N N 117.107 0.3 1 152 17 17 GLU H H 7.764 0.020 1 153 17 17 GLU HA H 4.381 0.020 1 154 17 17 GLU HB2 H 1.967 0.020 2 155 17 17 GLU HB3 H 1.887 0.020 2 156 17 17 GLU HG2 H 2.482 0.020 2 157 17 17 GLU HG3 H 2.262 0.020 2 158 17 17 GLU C C 174.263 0.3 1 159 17 17 GLU CA C 55.183 0.3 1 160 17 17 GLU CB C 26.301 0.3 1 161 17 17 GLU CD C 180.446 0.3 1 162 17 17 GLU CG C 33.455 0.3 1 163 17 17 GLU N N 115.978 0.3 1 164 18 18 GLY H H 7.145 0.020 1 165 18 18 GLY HA2 H 4.061 0.020 2 166 18 18 GLY HA3 H 3.561 0.020 2 167 18 18 GLY C C 171.228 0.3 1 168 18 18 GLY CA C 41.894 0.3 1 169 18 18 GLY N N 103.359 0.3 1 170 19 19 LEU H H 7.403 0.020 1 171 19 19 LEU HA H 4.340 0.020 1 172 19 19 LEU HB2 H 1.861 0.020 2 173 19 19 LEU HB3 H 0.955 0.020 2 174 19 19 LEU HD1 H 1.600 0.020 1 175 19 19 LEU HD2 H 0.477 0.020 1 176 19 19 LEU HG H 0.649 0.020 1 177 19 19 LEU C C 172.525 0.3 1 178 19 19 LEU CA C 50.545 0.3 1 179 19 19 LEU CB C 38.299 0.3 1 180 19 19 LEU CD1 C 22.413 0.3 1 181 19 19 LEU CD2 C 18.976 0.3 1 182 19 19 LEU CG C 22.633 0.3 1 183 19 19 LEU N N 120.826 0.3 1 184 20 20 SER H H 8.353 0.020 1 185 20 20 SER HA H 4.141 0.020 1 186 20 20 SER HB2 H 3.822 0.020 2 187 20 20 SER HB3 H 3.784 0.020 2 188 20 20 SER C C 173.207 0.3 1 189 20 20 SER CA C 57.904 0.3 1 190 20 20 SER CB C 60.537 0.3 1 191 20 20 SER N N 117.971 0.3 1 192 21 21 ASP H H 7.802 0.020 1 193 21 21 ASP HA H 5.066 0.020 1 194 21 21 ASP HB2 H 2.867 0.020 2 195 21 21 ASP HB3 H 2.466 0.020 2 196 21 21 ASP C C 171.294 0.3 1 197 21 21 ASP CA C 51.617 0.3 1 198 21 21 ASP CB C 37.887 0.3 1 199 21 21 ASP CG C 175.661 0.3 1 200 21 21 ASP N N 121.823 0.3 1 201 22 22 ALA H H 8.851 0.020 1 202 22 22 ALA HA H 5.501 0.020 1 203 22 22 ALA HB H 1.240 0.020 1 204 22 22 ALA C C 173.757 0.3 1 205 22 22 ALA CA C 47.865 0.3 1 206 22 22 ALA CB C 22.467 0.3 1 207 22 22 ALA N N 127.003 0.3 1 208 23 23 ILE H H 8.389 0.020 1 209 23 23 ILE HA H 4.195 0.020 1 210 23 23 ILE HB H 1.170 0.020 1 211 23 23 ILE HD1 H 0.270 0.020 1 212 23 23 ILE HG12 H 1.277 0.020 2 213 23 23 ILE HG13 H 0.169 0.020 2 214 23 23 ILE HG2 H 0.021 0.020 1 215 23 23 ILE C C 170.612 0.3 1 216 23 23 ILE CA C 57.719 0.3 1 217 23 23 ILE CB C 38.588 0.3 1 218 23 23 ILE CD1 C 12.109 0.3 1 219 23 23 ILE CG1 C 23.823 0.3 1 220 23 23 ILE CG2 C 14.712 0.3 1 221 23 23 ILE N N 121.158 0.3 1 222 24 24 VAL H H 9.116 0.020 1 223 24 24 VAL HA H 4.329 0.020 1 224 24 24 VAL HB H 1.664 0.020 1 225 24 24 VAL HG1 H 0.418 0.020 1 226 24 24 VAL HG2 H 0.376 0.020 1 227 24 24 VAL C C 171.975 0.3 1 228 24 24 VAL CA C 57.719 0.3 1 229 24 24 VAL CB C 29.517 0.3 1 230 24 24 VAL CG1 C 20.285 0.3 1 231 24 24 VAL CG2 C 16.539 0.3 1 232 24 24 VAL N N 126.164 0.3 1 233 25 25 PHE H H 9.460 0.020 1 234 25 25 PHE HA H 5.246 0.020 1 235 25 25 PHE HB2 H 2.783 0.020 2 236 25 25 PHE HB3 H 2.491 0.020 2 237 25 25 PHE HD1 H 6.725 0.020 1 238 25 25 PHE HD2 H 6.725 0.020 1 239 25 25 PHE HE1 H 6.878 0.020 1 240 25 25 PHE HE2 H 6.878 0.020 1 241 25 25 PHE HZ H 7.520 0.020 1 242 25 25 PHE C C 171.052 0.3 1 243 25 25 PHE CA C 50.606 0.3 1 244 25 25 PHE CB C 37.351 0.3 1 245 25 25 PHE CD1 C 128.430 0.3 1 246 25 25 PHE CE1 C 128.656 0.3 1 247 25 25 PHE CZ C 127.108 0.3 1 248 25 25 PHE N N 129.859 0.3 1 249 26 26 PHE H H 9.543 0.020 1 250 26 26 PHE HA H 4.994 0.020 1 251 26 26 PHE HB2 H 2.953 0.020 2 252 26 26 PHE HB3 H 2.567 0.020 2 253 26 26 PHE HD1 H 6.761 0.020 1 254 26 26 PHE HD2 H 6.761 0.020 1 255 26 26 PHE HE1 H 6.964 0.020 1 256 26 26 PHE HE2 H 6.964 0.020 1 257 26 26 PHE HZ H 6.616 0.020 1 258 26 26 PHE C C 171.052 0.3 1 259 26 26 PHE CA C 54.111 0.3 1 260 26 26 PHE CB C 37.409 0.3 1 261 26 26 PHE CD1 C 127.885 0.3 1 262 26 26 PHE CE1 C 128.763 0.3 1 263 26 26 PHE CZ C 127.856 0.3 1 264 26 26 PHE N N 129.593 0.3 1 265 27 27 HIS H H 8.099 0.020 1 266 27 27 HIS HA H 4.863 0.020 1 267 27 27 HIS HB2 H 2.372 0.020 2 268 27 27 HIS HB3 H 1.397 0.020 2 269 27 27 HIS HD2 H 6.733 0.020 1 270 27 27 HIS HE1 H 7.484 0.020 1 271 27 27 HIS C C 167.951 0.3 1 272 27 27 HIS CA C 49.431 0.3 1 273 27 27 HIS CB C 30.630 0.3 1 274 27 27 HIS CD2 C 115.963 0.3 1 275 27 27 HIS CE1 C 130.235 0.3 1 276 27 27 HIS N N 116.908 0.3 1 277 28 28 LYS H H 7.568 0.020 1 278 28 28 LYS HA H 4.583 0.020 1 279 28 28 LYS HB2 H 1.584 0.020 2 280 28 28 LYS HB3 H 1.544 0.020 2 281 28 28 LYS HD2 H 1.488 0.020 2 282 28 28 LYS HD3 H 1.398 0.020 2 283 28 28 LYS HE2 H 2.869 0.020 2 284 28 28 LYS HE3 H 2.739 0.020 2 285 28 28 LYS HG2 H 1.248 0.020 2 286 28 28 LYS HG3 H 1.089 0.020 2 287 28 28 LYS C C 173.009 0.3 1 288 28 28 LYS CA C 51.534 0.3 1 289 28 28 LYS CB C 32.692 0.3 1 290 28 28 LYS CD C 26.235 0.3 1 291 28 28 LYS CE C 39.151 0.3 1 292 28 28 LYS CG C 21.544 0.3 1 293 28 28 LYS N N 119.985 0.3 1 294 29 29 ASN H H 9.389 0.020 1 295 29 29 ASN HA H 4.254 0.020 1 296 29 29 ASN HB2 H 2.587 0.020 2 297 29 29 ASN HB3 H 2.481 0.020 2 298 29 29 ASN HD21 H 7.520 0.020 1 299 29 29 ASN HD22 H 6.840 0.020 1 300 29 29 ASN C C 173.185 0.3 1 301 29 29 ASN CA C 52.049 0.3 1 302 29 29 ASN CB C 35.702 0.3 1 303 29 29 ASN CG C 174.149 0.3 1 304 29 29 ASN N N 123.549 0.3 1 305 29 29 ASN ND2 N 113.919 0.3 1 306 30 30 LEU H H 8.427 0.020 1 307 30 30 LEU HA H 3.818 0.020 1 308 30 30 LEU HB2 H 1.785 0.020 2 309 30 30 LEU HB3 H 1.420 0.020 2 310 30 30 LEU HD1 H 0.709 0.020 1 311 30 30 LEU HD2 H 0.660 0.020 1 312 30 30 LEU HG H 1.265 0.020 1 313 30 30 LEU C C 173.163 0.3 1 314 30 30 LEU CA C 53.204 0.3 1 315 30 30 LEU CB C 36.662 0.3 1 316 30 30 LEU CD1 C 22.074 0.3 1 317 30 30 LEU CD2 C 19.697 0.3 1 318 30 30 LEU CG C 23.889 0.3 1 319 30 30 LEU N N 116.244 0.3 1 320 31 31 CYS H H 7.161 0.020 1 321 31 31 CYS HA H 4.252 0.020 1 322 31 31 CYS HB2 H 3.039 0.020 2 323 31 31 CYS HB3 H 2.915 0.020 2 324 31 31 CYS C C 173.273 0.3 1 325 31 31 CYS CA C 53.958 0.3 1 326 31 31 CYS CB C 26.735 0.3 1 327 31 31 CYS N N 123.802 0.3 1 328 32 32 PRO HA H 4.197 0.020 1 329 32 32 PRO HB2 H 2.122 0.020 2 330 32 32 PRO HB3 H 1.654 0.020 2 331 32 32 PRO HD2 H 3.955 0.020 2 332 32 32 PRO HD3 H 3.763 0.020 2 333 32 32 PRO HG2 H 1.836 0.020 2 334 32 32 PRO HG3 H 1.396 0.020 2 335 32 32 PRO C C 176.704 0.3 1 336 32 32 PRO CA C 61.697 0.3 1 337 32 32 PRO CB C 29.105 0.3 1 338 32 32 PRO CD C 48.761 0.3 1 339 32 32 PRO CG C 23.826 0.3 1 340 33 33 HIS H H 8.670 0.020 1 341 33 33 HIS HA H 4.576 0.020 1 342 33 33 HIS HB2 H 3.107 0.020 2 343 33 33 HIS HB3 H 2.868 0.020 2 344 33 33 HIS HD2 H 7.083 0.020 1 345 33 33 HIS HE1 H 7.920 0.020 1 346 33 33 HIS C C 176.374 0.3 1 347 33 33 HIS CA C 55.451 0.3 1 348 33 33 HIS CB C 26.631 0.3 1 349 33 33 HIS CD2 C 116.263 0.3 1 350 33 33 HIS CE1 C 135.620 0.3 1 351 33 33 HIS N N 124.413 0.3 1 352 34 34 CYS H H 9.774 0.020 1 353 34 34 CYS HA H 4.170 0.020 1 354 34 34 CYS HB2 H 3.455 0.020 2 355 34 34 CYS HB3 H 3.117 0.020 2 356 34 34 CYS C C 173.691 0.3 1 357 34 34 CYS CA C 61.615 0.3 1 358 34 34 CYS CB C 26.260 0.3 1 359 34 34 CYS N N 125.741 0.3 1 360 35 35 LYS H H 8.037 0.020 1 361 35 35 LYS HA H 4.003 0.020 1 362 35 35 LYS HB2 H 1.780 0.020 1 363 35 35 LYS HB3 H 1.780 0.020 1 364 35 35 LYS HD2 H 1.544 0.020 1 365 35 35 LYS HD3 H 1.544 0.020 1 366 35 35 LYS HE2 H 2.796 0.020 1 367 35 35 LYS HE3 H 2.796 0.020 1 368 35 35 LYS HG2 H 1.384 0.020 1 369 35 35 LYS HG3 H 1.384 0.020 1 370 35 35 LYS C C 175.934 0.3 1 371 35 35 LYS CA C 55.905 0.3 1 372 35 35 LYS CB C 28.594 0.3 1 373 35 35 LYS CD C 25.661 0.3 1 374 35 35 LYS CE C 39.084 0.3 1 375 35 35 LYS CG C 21.749 0.3 1 376 35 35 LYS N N 120.029 0.3 1 377 36 36 ASN H H 7.573 0.020 1 378 36 36 ASN HA H 4.354 0.020 1 379 36 36 ASN HB2 H 2.916 0.020 2 380 36 36 ASN HB3 H 2.863 0.020 2 381 36 36 ASN HD21 H 7.450 0.020 1 382 36 36 ASN HD22 H 6.746 0.020 1 383 36 36 ASN C C 175.428 0.3 1 384 36 36 ASN CA C 53.307 0.3 1 385 36 36 ASN CB C 35.289 0.3 1 386 36 36 ASN CG C 172.655 0.3 1 387 36 36 ASN N N 117.240 0.3 1 388 36 36 ASN ND2 N 111.794 0.3 1 389 37 37 MET H H 7.802 0.020 1 390 37 37 MET HA H 4.504 0.020 1 391 37 37 MET HB2 H 2.090 0.020 2 392 37 37 MET HB3 H 1.881 0.020 2 393 37 37 MET HE H 1.895 0.020 1 394 37 37 MET HG2 H 2.522 0.020 2 395 37 37 MET HG3 H 2.289 0.020 2 396 37 37 MET C C 174.571 0.3 1 397 37 37 MET CA C 52.853 0.3 1 398 37 37 MET CB C 27.909 0.3 1 399 37 37 MET CE C 13.537 0.3 1 400 37 37 MET CG C 30.259 0.3 1 401 37 37 MET N N 117.971 0.3 1 402 38 38 GLU H H 8.436 0.020 1 403 38 38 GLU HA H 3.145 0.020 1 404 38 38 GLU HB2 H 2.161 0.020 2 405 38 38 GLU HB3 H 2.077 0.020 2 406 38 38 GLU HG2 H 2.198 0.020 2 407 38 38 GLU HG3 H 2.011 0.020 2 408 38 38 GLU C C 174.988 0.3 1 409 38 38 GLU CA C 57.245 0.3 1 410 38 38 GLU CB C 26.610 0.3 1 411 38 38 GLU CD C 180.359 0.3 1 412 38 38 GLU CG C 33.553 0.3 1 413 38 38 GLU N N 122.088 0.3 1 414 39 39 LYS H H 7.109 0.020 1 415 39 39 LYS HA H 3.999 0.020 1 416 39 39 LYS HB2 H 1.908 0.020 2 417 39 39 LYS HB3 H 1.783 0.020 2 418 39 39 LYS HD2 H 1.578 0.020 2 419 39 39 LYS HD3 H 1.553 0.020 2 420 39 39 LYS HE2 H 2.828 0.020 2 421 39 39 LYS HE3 H 2.786 0.020 2 422 39 39 LYS HG2 H 1.535 0.020 2 423 39 39 LYS HG3 H 1.382 0.020 2 424 39 39 LYS C C 176.990 0.3 1 425 39 39 LYS CA C 55.905 0.3 1 426 39 39 LYS CB C 28.857 0.3 1 427 39 39 LYS CD C 26.126 0.3 1 428 39 39 LYS CE C 39.114 0.3 1 429 39 39 LYS CG C 22.014 0.3 1 430 39 39 LYS N N 116.642 0.3 1 431 40 40 VAL H H 7.284 0.020 1 432 40 40 VAL HA H 3.368 0.020 1 433 40 40 VAL HB H 2.151 0.020 1 434 40 40 VAL HG1 H 1.065 0.020 1 435 40 40 VAL HG2 H 0.496 0.020 1 436 40 40 VAL C C 175.538 0.3 1 437 40 40 VAL CA C 63.821 0.3 1 438 40 40 VAL CB C 28.723 0.3 1 439 40 40 VAL CG1 C 19.835 0.3 1 440 40 40 VAL CG2 C 17.599 0.3 1 441 40 40 VAL N N 121.092 0.3 1 442 41 41 LEU H H 8.181 0.020 1 443 41 41 LEU HA H 3.642 0.020 1 444 41 41 LEU HB2 H 1.478 0.020 2 445 41 41 LEU HB3 H 1.000 0.020 2 446 41 41 LEU HD1 H -0.169 0.020 1 447 41 41 LEU HD2 H 0.317 0.020 1 448 41 41 LEU HG H 1.158 0.020 1 449 41 41 LEU C C 176.066 0.3 1 450 41 41 LEU CA C 55.012 0.3 1 451 41 41 LEU CB C 38.753 0.3 1 452 41 41 LEU CD1 C 21.717 0.3 1 453 41 41 LEU CD2 C 19.998 0.3 1 454 41 41 LEU CG C 23.613 0.3 1 455 41 41 LEU N N 120.029 0.3 1 456 42 42 ASP H H 8.018 0.020 1 457 42 42 ASP HA H 4.190 0.020 1 458 42 42 ASP HB2 H 2.658 0.020 2 459 42 42 ASP HB3 H 2.537 0.020 2 460 42 42 ASP C C 176.220 0.3 1 461 42 42 ASP CA C 54.214 0.3 1 462 42 42 ASP CB C 38.175 0.3 1 463 42 42 ASP CG C 175.575 0.3 1 464 42 42 ASP N N 119.819 0.3 1 465 43 43 LYS H H 7.380 0.020 1 466 43 43 LYS HA H 3.872 0.020 1 467 43 43 LYS HB2 H 1.786 0.020 2 468 43 43 LYS HB3 H 1.711 0.020 2 469 43 43 LYS HD2 H 1.562 0.020 2 470 43 43 LYS HD3 H 1.444 0.020 2 471 43 43 LYS HE2 H 2.803 0.020 2 472 43 43 LYS HE3 H 2.738 0.020 2 473 43 43 LYS HG2 H 1.334 0.020 1 474 43 43 LYS HG3 H 1.334 0.020 1 475 43 43 LYS C C 176.616 0.3 1 476 43 43 LYS CA C 55.863 0.3 1 477 43 43 LYS CB C 29.187 0.3 1 478 43 43 LYS CD C 26.051 0.3 1 479 43 43 LYS CE C 39.189 0.3 1 480 43 43 LYS CG C 22.297 0.3 1 481 43 43 LYS N N 119.033 0.3 1 482 44 44 PHE H H 8.367 0.020 1 483 44 44 PHE HA H 3.915 0.020 1 484 44 44 PHE HB2 H 2.897 0.020 2 485 44 44 PHE HB3 H 2.776 0.020 2 486 44 44 PHE HD1 H 6.764 0.020 1 487 44 44 PHE HD2 H 6.764 0.020 1 488 44 44 PHE HE1 H 6.611 0.020 1 489 44 44 PHE HE2 H 6.611 0.020 1 490 44 44 PHE HZ H 5.891 0.020 1 491 44 44 PHE C C 174.527 0.3 1 492 44 44 PHE CA C 57.863 0.3 1 493 44 44 PHE CB C 37.186 0.3 1 494 44 44 PHE CD1 C 128.134 0.3 1 495 44 44 PHE CE1 C 127.448 0.3 1 496 44 44 PHE CZ C 127.011 0.3 1 497 44 44 PHE N N 120.573 0.3 1 498 45 45 GLY H H 8.695 0.020 1 499 45 45 GLY HA2 H 3.536 0.020 2 500 45 45 GLY HA3 H 3.214 0.020 2 501 45 45 GLY C C 172.811 0.3 1 502 45 45 GLY CA C 43.973 0.3 1 503 45 45 GLY N N 106.481 0.3 1 504 46 46 ALA H H 7.042 0.020 1 505 46 46 ALA HA H 3.889 0.020 1 506 46 46 ALA HB H 1.246 0.020 1 507 46 46 ALA C C 176.198 0.3 1 508 46 46 ALA CA C 50.895 0.3 1 509 46 46 ALA CB C 15.354 0.3 1 510 46 46 ALA N N 120.229 0.3 1 511 47 47 ARG H H 6.806 0.020 1 512 47 47 ARG HA H 4.096 0.020 1 513 47 47 ARG HB2 H 1.696 0.020 2 514 47 47 ARG HB3 H 1.503 0.020 2 515 47 47 ARG HD2 H 2.941 0.020 1 516 47 47 ARG HD3 H 2.941 0.020 1 517 47 47 ARG HE H 6.981 0.020 1 518 47 47 ARG HG2 H 1.428 0.020 1 519 47 47 ARG HG3 H 1.428 0.020 1 520 47 47 ARG C C 172.195 0.3 1 521 47 47 ARG CA C 52.317 0.3 1 522 47 47 ARG CB C 27.373 0.3 1 523 47 47 ARG CD C 40.419 0.3 1 524 47 47 ARG CG C 24.082 0.3 1 525 47 47 ARG N N 114.650 0.3 1 526 47 47 ARG NE N 83.910 0.3 1 527 48 48 ALA H H 7.089 0.020 1 528 48 48 ALA HA H 4.494 0.020 1 529 48 48 ALA HB H 0.116 0.020 1 530 48 48 ALA C C 170.766 0.3 1 531 48 48 ALA CA C 46.586 0.3 1 532 48 48 ALA CB C 14.777 0.3 1 533 48 48 ALA N N 123.965 0.3 1 534 49 49 PRO HA H 4.229 0.020 1 535 49 49 PRO HB2 H 2.083 0.020 2 536 49 49 PRO HB3 H 1.768 0.020 2 537 49 49 PRO HD2 H 3.382 0.020 2 538 49 49 PRO HD3 H 2.971 0.020 2 539 49 49 PRO HG2 H 1.741 0.020 2 540 49 49 PRO HG3 H 1.697 0.020 2 541 49 49 PRO C C 174.175 0.3 1 542 49 49 PRO CA C 61.141 0.3 1 543 49 49 PRO CB C 28.610 0.3 1 544 49 49 PRO CD C 47.343 0.3 1 545 49 49 PRO CG C 23.944 0.3 1 546 50 50 GLN H H 8.872 0.020 1 547 50 50 GLN HA H 4.104 0.020 1 548 50 50 GLN HB2 H 1.931 0.020 1 549 50 50 GLN HB3 H 1.931 0.020 1 550 50 50 GLN HE21 H 6.957 0.020 1 551 50 50 GLN HE22 H 7.314 0.020 1 552 50 50 GLN HG2 H 2.398 0.020 2 553 50 50 GLN HG3 H 2.102 0.020 2 554 50 50 GLN C C 172.283 0.3 1 555 50 50 GLN CA C 53.513 0.3 1 556 50 50 GLN CB C 23.621 0.3 1 557 50 50 GLN CD C 178.387 0.3 1 558 50 50 GLN CG C 29.984 0.3 1 559 50 50 GLN N N 117.971 0.3 1 560 50 50 GLN NE2 N 111.130 0.3 1 561 51 51 VAL H H 7.239 0.020 1 562 51 51 VAL HA H 3.759 0.020 1 563 51 51 VAL HB H 1.784 0.020 1 564 51 51 VAL HG1 H 0.578 0.020 1 565 51 51 VAL HG2 H 0.628 0.020 1 566 51 51 VAL C C 172.129 0.3 1 567 51 51 VAL CA C 58.894 0.3 1 568 51 51 VAL CB C 29.270 0.3 1 569 51 51 VAL CG1 C 19.922 0.3 1 570 51 51 VAL CG2 C 17.797 0.3 1 571 51 51 VAL N N 122.620 0.3 1 572 52 52 ALA H H 8.228 0.020 1 573 52 52 ALA HA H 4.380 0.020 1 574 52 52 ALA HB H 1.321 0.020 1 575 52 52 ALA C C 173.625 0.3 1 576 52 52 ALA CA C 48.751 0.3 1 577 52 52 ALA CB C 15.725 0.3 1 578 52 52 ALA N N 131.519 0.3 1 579 53 53 ILE H H 8.788 0.020 1 580 53 53 ILE HA H 5.033 0.020 1 581 53 53 ILE HB H 1.619 0.020 1 582 53 53 ILE HD1 H 0.686 0.020 1 583 53 53 ILE HG12 H 1.604 0.020 2 584 53 53 ILE HG13 H 0.604 0.020 2 585 53 53 ILE HG2 H 0.650 0.020 1 586 53 53 ILE C C 172.459 0.3 1 587 53 53 ILE CA C 57.781 0.3 1 588 53 53 ILE CB C 35.042 0.3 1 589 53 53 ILE CD1 C 10.974 0.3 1 590 53 53 ILE CG1 C 25.045 0.3 1 591 53 53 ILE CG2 C 15.683 0.3 1 592 53 53 ILE N N 127.733 0.3 1 593 54 54 SER H H 8.805 0.020 1 594 54 54 SER HA H 5.398 0.020 1 595 54 54 SER HB2 H 3.826 0.020 2 596 54 54 SER HB3 H 3.612 0.020 2 597 54 54 SER C C 170.040 0.3 1 598 54 54 SER CA C 54.070 0.3 1 599 54 54 SER CB C 63.759 0.3 1 600 54 54 SER N N 123.749 0.3 1 601 55 55 SER H H 9.199 0.020 1 602 55 55 SER HA H 5.456 0.020 1 603 55 55 SER HB2 H 3.453 0.020 2 604 55 55 SER HB3 H 3.413 0.020 2 605 55 55 SER C C 168.962 0.3 1 606 55 55 SER CA C 52.750 0.3 1 607 55 55 SER CB C 63.986 0.3 1 608 55 55 SER N N 115.181 0.3 1 609 56 56 VAL H H 8.217 0.020 1 610 56 56 VAL HA H 3.899 0.020 1 611 56 56 VAL HB H 0.099 0.020 1 612 56 56 VAL HG1 H 0.014 0.020 1 613 56 56 VAL HG2 H 0.339 0.020 1 614 56 56 VAL C C 171.470 0.3 1 615 56 56 VAL CA C 57.141 0.3 1 616 56 56 VAL CB C 32.692 0.3 1 617 56 56 VAL CG1 C 19.869 0.3 1 618 56 56 VAL CG2 C 19.044 0.3 1 619 56 56 VAL N N 118.170 0.3 1 620 57 57 ASP H H 8.205 0.020 1 621 57 57 ASP HA H 4.087 0.020 1 622 57 57 ASP HB2 H 2.696 0.020 2 623 57 57 ASP HB3 H 2.358 0.020 2 624 57 57 ASP C C 173.955 0.3 1 625 57 57 ASP CA C 50.029 0.3 1 626 57 57 ASP CB C 37.351 0.3 1 627 57 57 ASP CG C 176.701 0.3 1 628 57 57 ASP N N 127.003 0.3 1 629 58 58 SER H H 8.920 0.020 1 630 58 58 SER HA H 3.641 0.020 1 631 58 58 SER HB2 H 4.113 0.020 2 632 58 58 SER HB3 H 3.441 0.020 2 633 58 58 SER C C 173.361 0.3 1 634 58 58 SER CA C 58.564 0.3 1 635 58 58 SER CB C 60.830 0.3 1 636 58 58 SER N N 125.940 0.3 1 637 59 59 GLU H H 7.918 0.020 1 638 59 59 GLU HA H 3.882 0.020 1 639 59 59 GLU HB2 H 1.967 0.020 2 640 59 59 GLU HB3 H 1.855 0.020 2 641 59 59 GLU HG2 H 2.191 0.020 2 642 59 59 GLU HG3 H 1.950 0.020 2 643 59 59 GLU C C 174.878 0.3 1 644 59 59 GLU CA C 54.997 0.3 1 645 59 59 GLU CB C 26.466 0.3 1 646 59 59 GLU CD C 181.032 0.3 1 647 59 59 GLU CG C 35.323 0.3 1 648 59 59 GLU N N 120.194 0.3 1 649 60 60 ALA H H 7.168 0.020 1 650 60 60 ALA HA H 4.211 0.020 1 651 60 60 ALA HB H 1.272 0.020 1 652 60 60 ALA C C 175.318 0.3 1 653 60 60 ALA CA C 49.555 0.3 1 654 60 60 ALA CB C 17.168 0.3 1 655 60 60 ALA N N 120.096 0.3 1 656 61 61 ARG H H 6.768 0.020 1 657 61 61 ARG HA H 5.056 0.020 1 658 61 61 ARG HB2 H 1.884 0.020 2 659 61 61 ARG HB3 H 1.327 0.020 2 660 61 61 ARG HD2 H 3.219 0.020 1 661 61 61 ARG HD3 H 3.219 0.020 1 662 61 61 ARG HG2 H 1.694 0.020 2 663 61 61 ARG HG3 H 1.084 0.020 2 664 61 61 ARG C C 170.832 0.3 1 665 61 61 ARG CA C 47.576 0.3 1 666 61 61 ARG CB C 25.292 0.3 1 667 61 61 ARG CD C 37.124 0.3 1 668 61 61 ARG CG C 21.825 0.3 1 669 61 61 ARG N N 113.727 0.3 1 670 61 61 ARG NE N 79.890 0.3 1 671 62 62 PRO HA H 4.192 0.020 1 672 62 62 PRO HB2 H 2.098 0.020 2 673 62 62 PRO HB3 H 1.789 0.020 2 674 62 62 PRO HD2 H 3.464 0.020 2 675 62 62 PRO HD3 H 3.157 0.020 2 676 62 62 PRO HG2 H 1.906 0.020 1 677 62 62 PRO HG3 H 1.906 0.020 1 678 62 62 PRO C C 176.748 0.3 1 679 62 62 PRO CA C 62.275 0.3 1 680 62 62 PRO CB C 27.744 0.3 1 681 62 62 PRO CD C 47.176 0.3 1 682 62 62 PRO CG C 23.873 0.3 1 683 63 63 GLU H H 9.492 0.020 1 684 63 63 GLU HA H 4.017 0.020 1 685 63 63 GLU HB2 H 1.925 0.020 2 686 63 63 GLU HB3 H 1.868 0.020 2 687 63 63 GLU HG2 H 2.338 0.020 2 688 63 63 GLU HG3 H 2.102 0.020 2 689 63 63 GLU C C 175.494 0.3 1 690 63 63 GLU CA C 55.348 0.3 1 691 63 63 GLU CB C 23.848 0.3 1 692 63 63 GLU CD C 181.502 0.3 1 693 63 63 GLU CG C 32.649 0.3 1 694 63 63 GLU N N 122.221 0.3 1 695 64 64 LEU H H 7.145 0.020 1 696 64 64 LEU HA H 4.214 0.020 1 697 64 64 LEU HB2 H 1.773 0.020 2 698 64 64 LEU HB3 H 1.510 0.020 2 699 64 64 LEU HD1 H 0.780 0.020 1 700 64 64 LEU HD2 H 0.846 0.020 1 701 64 64 LEU HG H 1.570 0.020 1 702 64 64 LEU C C 175.054 0.3 1 703 64 64 LEU CA C 53.472 0.3 1 704 64 64 LEU CB C 39.000 0.3 1 705 64 64 LEU CD1 C 22.777 0.3 1 706 64 64 LEU CD2 C 20.722 0.3 1 707 64 64 LEU CG C 24.042 0.3 1 708 64 64 LEU N N 123.815 0.3 1 709 65 65 MET H H 6.708 0.020 1 710 65 65 MET HA H 2.464 0.020 1 711 65 65 MET HB2 H 1.547 0.020 2 712 65 65 MET HB3 H 1.455 0.020 2 713 65 65 MET HE H 1.642 0.020 1 714 65 65 MET HG2 H 2.056 0.020 1 715 65 65 MET HG3 H 2.056 0.020 1 716 65 65 MET C C 174.131 0.3 1 717 65 65 MET CA C 56.028 0.3 1 718 65 65 MET CB C 28.945 0.3 1 719 65 65 MET CE C 12.305 0.3 1 720 65 65 MET CG C 26.947 0.3 1 721 65 65 MET N N 116.444 0.3 1 722 66 66 LYS H H 6.827 0.020 1 723 66 66 LYS HA H 3.721 0.020 1 724 66 66 LYS HB2 H 1.623 0.020 2 725 66 66 LYS HB3 H 1.584 0.020 2 726 66 66 LYS HD2 H 1.565 0.020 2 727 66 66 LYS HD3 H 1.445 0.020 2 728 66 66 LYS HE2 H 2.804 0.020 2 729 66 66 LYS HE3 H 2.737 0.020 2 730 66 66 LYS HG2 H 1.232 0.020 2 731 66 66 LYS HG3 H 1.163 0.020 2 732 66 66 LYS C C 177.364 0.3 1 733 66 66 LYS CA C 55.863 0.3 1 734 66 66 LYS CB C 28.898 0.3 1 735 66 66 LYS CD C 26.131 0.3 1 736 66 66 LYS CE C 39.063 0.3 1 737 66 66 LYS CG C 21.778 0.3 1 738 66 66 LYS N N 116.509 0.3 1 739 67 67 GLU H H 7.535 0.020 1 740 67 67 GLU HA H 3.766 0.020 1 741 67 67 GLU HB2 H 1.962 0.020 1 742 67 67 GLU HB3 H 1.962 0.020 1 743 67 67 GLU HG2 H 2.197 0.020 2 744 67 67 GLU HG3 H 2.045 0.020 2 745 67 67 GLU C C 175.428 0.3 1 746 67 67 GLU CA C 56.375 0.3 1 747 67 67 GLU CB C 26.631 0.3 1 748 67 67 GLU CD C 179.338 0.3 1 749 67 67 GLU CG C 32.852 0.3 1 750 67 67 GLU N N 120.229 0.3 1 751 68 68 LEU H H 7.403 0.020 1 752 68 68 LEU HA H 4.094 0.020 1 753 68 68 LEU HB2 H 1.629 0.020 2 754 68 68 LEU HB3 H 1.428 0.020 2 755 68 68 LEU HD1 H 0.803 0.020 1 756 68 68 LEU HD2 H 0.846 0.020 1 757 68 68 LEU HG H 1.696 0.020 1 758 68 68 LEU C C 174.219 0.3 1 759 68 68 LEU CA C 52.235 0.3 1 760 68 68 LEU CB C 40.649 0.3 1 761 68 68 LEU CD1 C 24.144 0.3 1 762 68 68 LEU CD2 C 20.651 0.3 1 763 68 68 LEU CG C 24.466 0.3 1 764 68 68 LEU N N 116.642 0.3 1 765 69 69 GLY H H 7.533 0.020 1 766 69 69 GLY HA2 H 3.939 0.020 2 767 69 69 GLY HA3 H 3.654 0.020 2 768 69 69 GLY C C 170.964 0.3 1 769 69 69 GLY CA C 43.621 0.3 1 770 69 69 GLY N N 107.278 0.3 1 771 70 70 PHE H H 7.491 0.020 1 772 70 70 PHE HA H 4.893 0.020 1 773 70 70 PHE HB2 H 2.804 0.020 2 774 70 70 PHE HB3 H 2.585 0.020 2 775 70 70 PHE HD1 H 6.691 0.020 1 776 70 70 PHE HD2 H 6.691 0.020 1 777 70 70 PHE HE1 H 6.349 0.020 1 778 70 70 PHE HE2 H 6.349 0.020 1 779 70 70 PHE HZ H 4.763 0.020 1 780 70 70 PHE C C 170.238 0.3 1 781 70 70 PHE CA C 52.524 0.3 1 782 70 70 PHE CB C 38.217 0.3 1 783 70 70 PHE CD1 C 130.132 0.3 1 784 70 70 PHE CE1 C 127.582 0.3 1 785 70 70 PHE CZ C 125.122 0.3 1 786 70 70 PHE N N 115.713 0.3 1 787 71 71 GLU H H 8.438 0.020 1 788 71 71 GLU HA H 4.292 0.020 1 789 71 71 GLU HB2 H 1.799 0.020 2 790 71 71 GLU HB3 H 1.689 0.020 2 791 71 71 GLU HG2 H 1.953 0.020 2 792 71 71 GLU HG3 H 1.895 0.020 2 793 71 71 GLU C C 172.327 0.3 1 794 71 71 GLU CA C 52.944 0.3 1 795 71 71 GLU CB C 29.764 0.3 1 796 71 71 GLU CD C 181.037 0.3 1 797 71 71 GLU CG C 32.874 0.3 1 798 71 71 GLU N N 114.982 0.3 1 799 72 72 ARG H H 7.560 0.020 1 800 72 72 ARG HA H 4.528 0.020 1 801 72 72 ARG HB2 H 1.615 0.020 2 802 72 72 ARG HB3 H 1.494 0.020 2 803 72 72 ARG HD2 H 2.942 0.020 1 804 72 72 ARG HD3 H 2.942 0.020 1 805 72 72 ARG HE H 7.028 0.020 1 806 72 72 ARG HG2 H 1.373 0.020 1 807 72 72 ARG HG3 H 1.373 0.020 1 808 72 72 ARG C C 171.931 0.3 1 809 72 72 ARG CA C 51.933 0.3 1 810 72 72 ARG CB C 30.220 0.3 1 811 72 72 ARG CD C 40.348 0.3 1 812 72 72 ARG CG C 23.921 0.3 1 813 72 72 ARG N N 118.967 0.3 1 814 72 72 ARG NE N 83.200 0.3 1 815 73 73 VAL H H 8.154 0.020 1 816 73 73 VAL HA H 4.328 0.020 1 817 73 73 VAL HB H 2.167 0.020 1 818 73 73 VAL HG1 H 0.747 0.020 1 819 73 73 VAL HG2 H 0.619 0.020 1 820 73 73 VAL C C 170.040 0.3 1 821 73 73 VAL CA C 55.286 0.3 1 822 73 73 VAL CB C 30.115 0.3 1 823 73 73 VAL CG1 C 20.250 0.3 1 824 73 73 VAL CG2 C 15.115 0.3 1 825 73 73 VAL N N 112.193 0.3 1 826 74 74 PRO HA H 4.889 0.020 1 827 74 74 PRO HB2 H 2.731 0.020 2 828 74 74 PRO HB3 H 2.321 0.020 2 829 74 74 PRO HD2 H 3.733 0.020 2 830 74 74 PRO HD3 H 3.390 0.020 2 831 74 74 PRO HG2 H 2.005 0.020 2 832 74 74 PRO HG3 H 1.656 0.020 2 833 74 74 PRO C C 172.767 0.3 1 834 74 74 PRO CA C 59.121 0.3 1 835 74 74 PRO CB C 33.228 0.3 1 836 74 74 PRO CD C 48.434 0.3 1 837 74 74 PRO CG C 21.422 0.3 1 838 75 75 THR H H 8.210 0.020 1 839 75 75 THR HA H 5.099 0.020 1 840 75 75 THR HB H 3.108 0.020 1 841 75 75 THR HG2 H -0.526 0.020 1 842 75 75 THR C C 169.138 0.3 1 843 75 75 THR CA C 59.512 0.3 1 844 75 75 THR CB C 72.120 0.3 1 845 75 75 THR CG2 C 18.172 0.3 1 846 75 75 THR N N 119.166 0.3 1 847 76 76 LEU H H 9.318 0.020 1 848 76 76 LEU HA H 4.929 0.020 1 849 76 76 LEU HB2 H 1.701 0.020 2 850 76 76 LEU HB3 H 0.636 0.020 2 851 76 76 LEU HD1 H 0.608 0.020 1 852 76 76 LEU HD2 H 0.577 0.020 1 853 76 76 LEU HG H 1.857 0.020 1 854 76 76 LEU C C 171.558 0.3 1 855 76 76 LEU CA C 50.318 0.3 1 856 76 76 LEU CB C 41.762 0.3 1 857 76 76 LEU CD1 C 23.625 0.3 1 858 76 76 LEU CD2 C 21.160 0.3 1 859 76 76 LEU CG C 29.972 0.3 1 860 76 76 LEU N N 126.140 0.3 1 861 77 77 VAL H H 8.943 0.020 1 862 77 77 VAL HA H 4.437 0.020 1 863 77 77 VAL HB H 1.925 0.020 1 864 77 77 VAL HG1 H 0.727 0.020 1 865 77 77 VAL HG2 H 0.632 0.020 1 866 77 77 VAL C C 171.865 0.3 1 867 77 77 VAL CA C 58.275 0.3 1 868 77 77 VAL CB C 30.300 0.3 1 869 77 77 VAL CG1 C 19.761 0.3 1 870 77 77 VAL CG2 C 18.401 0.3 1 871 77 77 VAL N N 123.217 0.3 1 872 78 78 PHE H H 9.194 0.020 1 873 78 78 PHE HA H 4.803 0.020 1 874 78 78 PHE HB2 H 2.902 0.020 2 875 78 78 PHE HB3 H 2.670 0.020 2 876 78 78 PHE HD1 H 7.100 0.020 1 877 78 78 PHE HD2 H 7.100 0.020 1 878 78 78 PHE HE1 H 6.764 0.020 1 879 78 78 PHE HE2 H 6.764 0.020 1 880 78 78 PHE HZ H 6.881 0.020 1 881 78 78 PHE C C 172.019 0.3 1 882 78 78 PHE CA C 54.132 0.3 1 883 78 78 PHE CB C 36.774 0.3 1 884 78 78 PHE CD1 C 129.229 0.3 1 885 78 78 PHE CE1 C 126.635 0.3 1 886 78 78 PHE CZ C 124.545 0.3 1 887 78 78 PHE N N 126.140 0.3 1 888 79 79 ILE H H 8.999 0.020 1 889 79 79 ILE HA H 4.623 0.020 1 890 79 79 ILE HB H 1.478 0.020 1 891 79 79 ILE HD1 H 0.014 0.020 1 892 79 79 ILE HG12 H 0.831 0.020 2 893 79 79 ILE HG13 H 0.754 0.020 2 894 79 79 ILE HG2 H 0.661 0.020 1 895 79 79 ILE C C 172.107 0.3 1 896 79 79 ILE CA C 55.492 0.3 1 897 79 79 ILE CB C 35.663 0.3 1 898 79 79 ILE CD1 C 9.259 0.3 1 899 79 79 ILE CG1 C 24.517 0.3 1 900 79 79 ILE CG2 C 14.556 0.3 1 901 79 79 ILE N N 125.475 0.3 1 902 80 80 ARG H H 8.652 0.020 1 903 80 80 ARG HA H 4.890 0.020 1 904 80 80 ARG HB2 H 1.515 0.020 2 905 80 80 ARG HB3 H 1.203 0.020 2 906 80 80 ARG HD2 H 2.868 0.020 2 907 80 80 ARG HD3 H 2.765 0.020 2 908 80 80 ARG HE H 7.026 0.020 1 909 80 80 ARG HG2 H 1.388 0.020 2 910 80 80 ARG HG3 H 1.217 0.020 2 911 80 80 ARG C C 173.095 0.3 1 912 80 80 ARG CA C 50.256 0.3 1 913 80 80 ARG CB C 29.723 0.3 1 914 80 80 ARG CD C 39.680 0.3 1 915 80 80 ARG CG C 23.863 0.3 1 916 80 80 ARG N N 125.765 0.3 1 917 80 80 ARG NE N 84.080 0.3 1 918 81 81 ASP H H 9.838 0.020 1 919 81 81 ASP HA H 4.256 0.020 1 920 81 81 ASP HB2 H 2.767 0.020 2 921 81 81 ASP HB3 H 2.566 0.020 2 922 81 81 ASP C C 173.119 0.3 1 923 81 81 ASP CA C 52.647 0.3 1 924 81 81 ASP CB C 36.485 0.3 1 925 81 81 ASP CG C 178.334 0.3 1 926 81 81 ASP N N 128.398 0.3 1 927 82 82 GLY H H 7.934 0.020 1 928 82 82 GLY HA2 H 4.098 0.020 2 929 82 82 GLY HA3 H 3.838 0.020 2 930 82 82 GLY C C 170.502 0.3 1 931 82 82 GLY CA C 43.709 0.3 1 932 82 82 GLY N N 102.895 0.3 1 933 83 83 LYS H H 7.356 0.020 1 934 83 83 LYS HA H 4.518 0.020 1 935 83 83 LYS HB2 H 1.581 0.020 2 936 83 83 LYS HB3 H 1.533 0.020 2 937 83 83 LYS HD2 H 1.560 0.020 2 938 83 83 LYS HD3 H 1.488 0.020 2 939 83 83 LYS HE2 H 2.868 0.020 2 940 83 83 LYS HE3 H 2.737 0.020 2 941 83 83 LYS HG2 H 1.268 0.020 2 942 83 83 LYS HG3 H 1.241 0.020 2 943 83 83 LYS C C 172.921 0.3 1 944 83 83 LYS CA C 50.256 0.3 1 945 83 83 LYS CB C 32.403 0.3 1 946 83 83 LYS CD C 25.915 0.3 1 947 83 83 LYS CE C 39.082 0.3 1 948 83 83 LYS CG C 21.552 0.3 1 949 83 83 LYS N N 117.439 0.3 1 950 84 84 VAL H H 8.747 0.020 1 951 84 84 VAL HA H 3.628 0.020 1 952 84 84 VAL HB H 1.863 0.020 1 953 84 84 VAL HG1 H 0.689 0.020 1 954 84 84 VAL HG2 H 0.647 0.020 1 955 84 84 VAL C C 172.921 0.3 1 956 84 84 VAL CA C 61.161 0.3 1 957 84 84 VAL CB C 27.785 0.3 1 958 84 84 VAL CG1 C 18.098 0.3 1 959 84 84 VAL CG2 C 17.709 0.3 1 960 84 84 VAL N N 122.287 0.3 1 961 85 85 ALA H H 9.167 0.020 1 962 85 85 ALA HA H 4.316 0.020 1 963 85 85 ALA HB H 1.094 0.020 1 964 85 85 ALA C C 174.571 0.3 1 965 85 85 ALA CA C 49.452 0.3 1 966 85 85 ALA CB C 17.993 0.3 1 967 85 85 ALA N N 133.511 0.3 1 968 86 86 LYS H H 7.326 0.020 1 969 86 86 LYS HA H 4.320 0.020 1 970 86 86 LYS HB2 H 1.589 0.020 2 971 86 86 LYS HB3 H 1.248 0.020 2 972 86 86 LYS HD2 H 1.488 0.020 1 973 86 86 LYS HD3 H 1.488 0.020 1 974 86 86 LYS HE2 H 2.802 0.020 1 975 86 86 LYS HE3 H 2.802 0.020 1 976 86 86 LYS HG2 H 1.086 0.020 2 977 86 86 LYS HG3 H 0.954 0.020 2 978 86 86 LYS C C 170.128 0.3 1 979 86 86 LYS CA C 52.379 0.3 1 980 86 86 LYS CB C 31.908 0.3 1 981 86 86 LYS CD C 25.188 0.3 1 982 86 86 LYS CE C 39.131 0.3 1 983 86 86 LYS CG C 21.530 0.3 1 984 86 86 LYS N N 115.447 0.3 1 985 87 87 VAL H H 8.577 0.020 1 986 87 87 VAL HA H 4.634 0.020 1 987 87 87 VAL HB H 1.765 0.020 1 988 87 87 VAL HG1 H 0.349 0.020 1 989 87 87 VAL HG2 H 0.795 0.020 1 990 87 87 VAL C C 171.931 0.3 1 991 87 87 VAL CA C 58.811 0.3 1 992 87 87 VAL CB C 31.249 0.3 1 993 87 87 VAL CG1 C 19.571 0.3 1 994 87 87 VAL CG2 C 18.620 0.3 1 995 87 87 VAL N N 126.870 0.3 1 996 88 88 PHE H H 9.199 0.020 1 997 88 88 PHE HA H 4.639 0.020 1 998 88 88 PHE HB2 H 2.785 0.020 2 999 88 88 PHE HB3 H 2.541 0.020 2 1000 88 88 PHE HD1 H 6.988 0.020 1 1001 88 88 PHE HD2 H 6.988 0.020 1 1002 88 88 PHE HE1 H 6.855 0.020 1 1003 88 88 PHE HE2 H 6.855 0.020 1 1004 88 88 PHE C C 170.656 0.3 1 1005 88 88 PHE CA C 54.193 0.3 1 1006 88 88 PHE CB C 40.567 0.3 1 1007 88 88 PHE CD1 C 116.948 0.3 1 1008 88 88 PHE CE1 C 128.363 0.3 1 1009 88 88 PHE N N 127.269 0.3 1 1010 89 89 SER H H 8.231 0.020 1 1011 89 89 SER HA H 4.904 0.020 1 1012 89 89 SER HB2 H 3.299 0.020 2 1013 89 89 SER HB3 H 3.057 0.020 2 1014 89 89 SER C C 168.479 0.3 1 1015 89 89 SER CA C 54.029 0.3 1 1016 89 89 SER CB C 60.605 0.3 1 1017 89 89 SER N N 126.140 0.3 1 1018 90 90 GLY H H 7.690 0.020 1 1019 90 90 GLY HA2 H 4.123 0.020 2 1020 90 90 GLY HA3 H 3.383 0.020 2 1021 90 90 GLY C C 168.347 0.3 1 1022 90 90 GLY CA C 40.718 0.3 1 1023 90 90 GLY N N 111.794 0.3 1 1024 91 91 ILE H H 8.004 0.020 1 1025 91 91 ILE HA H 4.468 0.020 1 1026 91 91 ILE HB H 1.621 0.020 1 1027 91 91 ILE HD1 H 0.685 0.020 1 1028 91 91 ILE HG12 H 1.273 0.020 2 1029 91 91 ILE HG13 H 1.029 0.020 2 1030 91 91 ILE HG2 H 0.720 0.020 1 1031 91 91 ILE C C 172.503 0.3 1 1032 91 91 ILE CA C 56.903 0.3 1 1033 91 91 ILE CB C 36.732 0.3 1 1034 91 91 ILE CD1 C 10.367 0.3 1 1035 91 91 ILE CG1 C 24.189 0.3 1 1036 91 91 ILE CG2 C 15.316 0.3 1 1037 91 91 ILE N N 115.779 0.3 1 1038 92 92 MET H H 7.416 0.020 1 1039 92 92 MET HA H 4.585 0.020 1 1040 92 92 MET HB2 H 1.849 0.020 2 1041 92 92 MET HB3 H 1.494 0.020 2 1042 92 92 MET HE H 0.979 0.020 1 1043 92 92 MET HG2 H 2.031 0.020 2 1044 92 92 MET HG3 H 1.851 0.020 2 1045 92 92 MET C C 171.206 0.3 1 1046 92 92 MET CA C 51.410 0.3 1 1047 92 92 MET CB C 34.588 0.3 1 1048 92 92 MET CE C 14.030 0.3 1 1049 92 92 MET CG C 28.555 0.3 1 1050 92 92 MET N N 121.756 0.3 1 1051 93 93 ASN H H 8.741 0.020 1 1052 93 93 ASN HA H 4.815 0.020 1 1053 93 93 ASN HB2 H 3.156 0.020 2 1054 93 93 ASN HB3 H 2.591 0.020 2 1055 93 93 ASN HD21 H 7.380 0.020 1 1056 93 93 ASN HD22 H 6.652 0.020 1 1057 93 93 ASN C C 171.206 0.3 1 1058 93 93 ASN CA C 48.236 0.3 1 1059 93 93 ASN CB C 34.378 0.3 1 1060 93 93 ASN CG C 172.636 0.3 1 1061 93 93 ASN N N 119.498 0.3 1 1062 93 93 ASN ND2 N 112.458 0.3 1 1063 94 94 PRO HA H 3.889 0.020 1 1064 94 94 PRO HB2 H 2.249 0.020 2 1065 94 94 PRO HB3 H 1.844 0.020 2 1066 94 94 PRO HD2 H 3.791 0.020 2 1067 94 94 PRO HD3 H 3.744 0.020 2 1068 94 94 PRO HG2 H 2.147 0.020 2 1069 94 94 PRO HG3 H 1.884 0.020 2 1070 94 94 PRO C C 176.022 0.3 1 1071 94 94 PRO CA C 63.986 0.3 1 1072 94 94 PRO CB C 29.270 0.3 1 1073 94 94 PRO CD C 47.668 0.3 1 1074 94 94 PRO CG C 25.673 0.3 1 1075 95 95 ARG H H 7.863 0.020 1 1076 95 95 ARG HA H 3.926 0.020 1 1077 95 95 ARG HB2 H 1.741 0.020 2 1078 95 95 ARG HB3 H 1.707 0.020 2 1079 95 95 ARG HD2 H 3.029 0.020 1 1080 95 95 ARG HD3 H 3.029 0.020 1 1081 95 95 ARG HE H 7.098 0.020 1 1082 95 95 ARG HG2 H 1.516 0.020 2 1083 95 95 ARG HG3 H 1.445 0.020 2 1084 95 95 ARG C C 176.836 0.3 1 1085 95 95 ARG CA C 56.337 0.3 1 1086 95 95 ARG CB C 26.692 0.3 1 1087 95 95 ARG CD C 40.197 0.3 1 1088 95 95 ARG CG C 24.151 0.3 1 1089 95 95 ARG N N 118.749 0.3 1 1090 95 95 ARG NE N 84.110 0.3 1 1091 96 96 GLU H H 8.248 0.020 1 1092 96 96 GLU HA H 3.724 0.020 1 1093 96 96 GLU HB2 H 1.975 0.020 2 1094 96 96 GLU HB3 H 1.891 0.020 2 1095 96 96 GLU HG2 H 2.471 0.020 2 1096 96 96 GLU HG3 H 2.264 0.020 2 1097 96 96 GLU C C 176.748 0.3 1 1098 96 96 GLU CA C 55.616 0.3 1 1099 96 96 GLU CB C 26.878 0.3 1 1100 96 96 GLU CD C 180.667 0.3 1 1101 96 96 GLU CG C 33.549 0.3 1 1102 96 96 GLU N N 121.833 0.3 1 1103 97 97 LEU H H 8.084 0.020 1 1104 97 97 LEU HA H 3.809 0.020 1 1105 97 97 LEU HB2 H 1.416 0.020 2 1106 97 97 LEU HB3 H 0.874 0.020 2 1107 97 97 LEU HD1 H 0.433 0.020 1 1108 97 97 LEU HD2 H 0.096 0.020 1 1109 97 97 LEU HG H 0.516 0.020 1 1110 97 97 LEU C C 174.746 0.3 1 1111 97 97 LEU CA C 54.994 0.3 1 1112 97 97 LEU CB C 37.557 0.3 1 1113 97 97 LEU CD1 C 20.439 0.3 1 1114 97 97 LEU CD2 C 24.293 0.3 1 1115 97 97 LEU CG C 24.065 0.3 1 1116 97 97 LEU N N 122.420 0.3 1 1117 98 98 GLN H H 7.863 0.020 1 1118 98 98 GLN HA H 3.895 0.020 1 1119 98 98 GLN HB2 H 2.171 0.020 2 1120 98 98 GLN HB3 H 2.040 0.020 2 1121 98 98 GLN HE21 H 7.380 0.020 1 1122 98 98 GLN HE22 H 6.629 0.020 1 1123 98 98 GLN HG2 H 2.385 0.020 2 1124 98 98 GLN HG3 H 2.362 0.020 2 1125 98 98 GLN C C 175.076 0.3 1 1126 98 98 GLN CA C 56.317 0.3 1 1127 98 98 GLN CB C 24.734 0.3 1 1128 98 98 GLN CD C 176.586 0.3 1 1129 98 98 GLN CG C 30.658 0.3 1 1130 98 98 GLN N N 118.582 0.3 1 1131 98 98 GLN NE2 N 110.931 0.3 1 1132 99 99 ALA H H 7.708 0.020 1 1133 99 99 ALA HA H 3.985 0.020 1 1134 99 99 ALA HB H 1.245 0.020 1 1135 99 99 ALA C C 177.610 0.3 1 1136 99 99 ALA CA C 51.567 0.3 1 1137 99 99 ALA CB C 14.674 0.3 1 1138 99 99 ALA N N 120.561 0.3 1 1139 100 100 LEU H H 7.888 0.020 1 1140 100 100 LEU HA H 3.808 0.020 1 1141 100 100 LEU HB2 H 1.325 0.020 2 1142 100 100 LEU HB3 H 1.169 0.020 2 1143 100 100 LEU HD1 H 0.192 0.020 1 1144 100 100 LEU HD2 H 0.364 0.020 1 1145 100 100 LEU HG H 0.661 0.020 1 1146 100 100 LEU C C 176.660 0.3 1 1147 100 100 LEU CA C 54.420 0.3 1 1148 100 100 LEU CB C 38.175 0.3 1 1149 100 100 LEU CD1 C 23.235 0.3 1 1150 100 100 LEU CD2 C 20.034 0.3 1 1151 100 100 LEU CG C 23.745 0.3 1 1152 100 100 LEU N N 121.688 0.3 1 1153 101 101 TYR H H 8.568 0.020 1 1154 101 101 TYR HA H 3.513 0.020 1 1155 101 101 TYR HB2 H 3.034 0.020 2 1156 101 101 TYR HB3 H 2.723 0.020 2 1157 101 101 TYR HD1 H 6.950 0.020 1 1158 101 101 TYR HD2 H 6.950 0.020 1 1159 101 101 TYR C C 174.680 0.3 1 1160 101 101 TYR CA C 59.533 0.3 1 1161 101 101 TYR CB C 35.784 0.3 1 1162 101 101 TYR CD1 C 128.772 0.3 1 1163 101 101 TYR N N 120.256 0.3 1 1164 102 102 ALA H H 8.392 0.020 1 1165 102 102 ALA HA H 3.752 0.020 1 1166 102 102 ALA HB H 1.347 0.020 1 1167 102 102 ALA C C 176.682 0.3 1 1168 102 102 ALA CA C 51.781 0.3 1 1169 102 102 ALA CB C 15.004 0.3 1 1170 102 102 ALA N N 120.212 0.3 1 1171 103 103 SER H H 7.529 0.020 1 1172 103 103 SER HA H 3.980 0.020 1 1173 103 103 SER HB2 H 3.765 0.020 1 1174 103 103 SER HB3 H 3.765 0.020 1 1175 103 103 SER C C 172.547 0.3 1 1176 103 103 SER CA C 57.368 0.3 1 1177 103 103 SER CB C 60.131 0.3 1 1178 103 103 SER N N 112.923 0.3 1 1179 104 104 ILE H H 7.051 0.020 1 1180 104 104 ILE HA H 3.597 0.020 1 1181 104 104 ILE HB H 1.363 0.020 1 1182 104 104 ILE HD1 H -0.046 0.020 1 1183 104 104 ILE HG12 H 1.064 0.020 2 1184 104 104 ILE HG13 H 0.573 0.020 2 1185 104 104 ILE HG2 H 0.283 0.020 1 1186 104 104 ILE C C 173.383 0.3 1 1187 104 104 ILE CA C 59.059 0.3 1 1188 104 104 ILE CB C 34.877 0.3 1 1189 104 104 ILE CD1 C 10.797 0.3 1 1190 104 104 ILE CG1 C 24.491 0.3 1 1191 104 104 ILE CG2 C 14.217 0.3 1 1192 104 104 ILE N N 121.291 0.3 1 1193 105 105 HIS H H 7.643 0.020 1 1194 105 105 HIS HA H 4.169 0.020 1 1195 105 105 HIS HB2 H 2.918 0.020 2 1196 105 105 HIS HB3 H 2.438 0.020 2 1197 105 105 HIS HD2 H 6.524 0.020 1 1198 105 105 HIS HE1 H 8.099 0.020 1 1199 105 105 HIS C C 171.272 0.3 1 1200 105 105 HIS CA C 53.225 0.3 1 1201 105 105 HIS CB C 26.301 0.3 1 1202 105 105 HIS CD2 C 116.532 0.3 1 1203 105 105 HIS CE1 C 133.540 0.3 1 1204 105 105 HIS N N 119.697 0.3 1 1205 106 106 HIS H H 8.001 0.020 1 1206 106 106 HIS HA H 4.442 0.020 1 1207 106 106 HIS HB2 H 3.006 0.020 2 1208 106 106 HIS HB3 H 2.904 0.020 2 1209 106 106 HIS C C 171.492 0.3 1 1210 106 106 HIS CA C 52.609 0.3 1 1211 106 106 HIS CB C 26.329 0.3 1 1212 106 106 HIS N N 118.851 0.3 1 1213 107 107 HIS H H 8.482 0.020 1 1214 107 107 HIS HA H 4.442 0.020 1 1215 107 107 HIS HB2 H 3.009 0.020 2 1216 107 107 HIS HB3 H 2.900 0.020 2 1217 107 107 HIS CA C 52.609 0.3 1 1218 107 107 HIS CB C 26.329 0.3 1 1219 107 107 HIS N N 120.079 0.3 1 1220 108 108 HIS H H 8.647 0.020 1 1221 108 108 HIS HA H 4.439 0.020 1 1222 108 108 HIS HB2 H 3.005 0.020 2 1223 108 108 HIS HB3 H 2.907 0.020 2 1224 108 108 HIS C C 171.426 0.3 1 1225 108 108 HIS CA C 52.656 0.3 1 1226 108 108 HIS CB C 26.362 0.3 1 1227 108 108 HIS N N 120.760 0.3 1 1228 109 109 HIS H H 8.553 0.020 1 1229 109 109 HIS HA H 4.441 0.020 1 1230 109 109 HIS HB2 H 3.003 0.020 2 1231 109 109 HIS HB3 H 2.889 0.020 2 1232 109 109 HIS C C 170.854 0.3 1 1233 109 109 HIS CA C 52.646 0.3 1 1234 109 109 HIS CB C 26.376 0.3 1 1235 109 109 HIS N N 120.295 0.3 1 1236 110 110 HIS H H 8.215 0.020 1 1237 110 110 HIS HA H 4.250 0.020 1 1238 110 110 HIS HB2 H 3.046 0.020 2 1239 110 110 HIS HB3 H 2.923 0.020 2 1240 110 110 HIS C C 176.088 0.3 1 1241 110 110 HIS CA C 54.082 0.3 1 1242 110 110 HIS CB C 26.774 0.3 1 1243 110 110 HIS N N 125.343 0.3 1 stop_ save_