data_18673 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of a potential acylphosphatase from Giardia lamblia, Seattle Structural Genomics Center for Infectious Disease target GilaA.01396.a ; _BMRB_accession_number 18673 _BMRB_flat_file_name bmr18673.str _Entry_type original _Submission_date 2012-08-20 _Accession_date 2012-08-20 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 "13C chemical shifts" 409 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-25 original author . stop_ _Original_release_date 2012-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of an acylphosphatase from Giardia lamblia, the etiological agent responsible for giardiasis' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Hewitt Stephan N. . 3 Napuli Alberto J. . 4 'Van Voorhis' Wesley C . 5 Myler Peter J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'potential acylphosphatase from Giardia lamblia' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'potential acylphosphatase from Giardia lamblia' $GilaA 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_GilaA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13221.998 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MAHHHHHHMGTLEAQTQGPG SMQGSMPSSSEDVTTLCYRV TGKVQGVFFRKYTKKEADAL SLVGYVTNNEDGSVSGVVQG PKEQVDAFVKYLHKGSPKSV VKKVSIHASSRVDADGFEIR R ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 MET 10 GLY 11 THR 12 LEU 13 GLU 14 ALA 15 GLN 16 THR 17 GLN 18 GLY 19 PRO 20 GLY 21 SER 22 MET 23 GLN 24 GLY 25 SER 26 MET 27 PRO 28 SER 29 SER 30 SER 31 GLU 32 ASP 33 VAL 34 THR 35 THR 36 LEU 37 CYS 38 TYR 39 ARG 40 VAL 41 THR 42 GLY 43 LYS 44 VAL 45 GLN 46 GLY 47 VAL 48 PHE 49 PHE 50 ARG 51 LYS 52 TYR 53 THR 54 LYS 55 LYS 56 GLU 57 ALA 58 ASP 59 ALA 60 LEU 61 SER 62 LEU 63 VAL 64 GLY 65 TYR 66 VAL 67 THR 68 ASN 69 ASN 70 GLU 71 ASP 72 GLY 73 SER 74 VAL 75 SER 76 GLY 77 VAL 78 VAL 79 GLN 80 GLY 81 PRO 82 LYS 83 GLU 84 GLN 85 VAL 86 ASP 87 ALA 88 PHE 89 VAL 90 LYS 91 TYR 92 LEU 93 HIS 94 LYS 95 GLY 96 SER 97 PRO 98 LYS 99 SER 100 VAL 101 VAL 102 LYS 103 LYS 104 VAL 105 SER 106 ILE 107 HIS 108 ALA 109 SER 110 SER 111 ARG 112 VAL 113 ASP 114 ALA 115 ASP 116 GLY 117 PHE 118 GLU 119 ILE 120 ARG 121 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LXF "Solution Nmr Structure Of A Potential Acylphosphatase From Giardia Lamblia, Seattle Structural Genomics Center For Infectious D" 100.00 121 100.00 100.00 1.66e-82 GB EDO78469 "hypothetical protein GL50803_7871 [Giardia lamblia ATCC 50803]" 82.64 100 100.00 100.00 4.28e-65 GB ESU35281 "Acylphosphatase [Giardia intestinalis]" 82.64 101 100.00 100.00 4.51e-65 REF XP_001706143 "Hypothetical protein GL50803_7871 [Giardia lamblia ATCC 50803]" 82.64 100 100.00 100.00 4.28e-65 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 $GilaA 'Giardia intestinalis ATCC 50803' 184922 Eukaryota . Giardia lamblia 'ATCC 50803' 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 $GilaA 'recombinant technology' . Escherichia coli BL21 AVA0421 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 $GilaA 1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GilaA 1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 0.01 M pH 7 0.2 pH pressure 1 . atm temperature 293 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D C(CO)NH' 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 'potential acylphosphatase from Giardia lamblia' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.03 0.02 1 2 2 2 ALA HB H 1.43 0.02 1 3 2 2 ALA CA C 51.7 0.2 1 4 2 2 ALA CB C 19.5 0.2 1 5 9 9 MET C C 176.7 0.2 1 6 9 9 MET CA C 55.6 0.2 1 7 9 9 MET CB C 32.8 0.2 1 8 9 9 MET CG C 31.9 0.2 1 9 10 10 GLY H H 8.54 0.02 1 10 10 10 GLY HA2 H 4.02 0.02 2 11 10 10 GLY HA3 H 4.02 0.02 2 12 10 10 GLY C C 174.4 0.2 1 13 10 10 GLY CA C 45.3 0.2 1 14 10 10 GLY N N 110.2 0.2 1 15 11 11 THR H H 8.11 0.02 1 16 11 11 THR HA H 4.33 0.02 1 17 11 11 THR HB H 4.24 0.02 1 18 11 11 THR HG2 H 1.20 0.02 1 19 11 11 THR C C 174.9 0.2 1 20 11 11 THR CA C 62.0 0.2 1 21 11 11 THR CB C 69.8 0.2 1 22 11 11 THR CG2 C 21.7 0.2 1 23 11 11 THR N N 113.7 0.2 1 24 12 12 LEU H H 8.40 0.02 1 25 12 12 LEU HA H 4.32 0.02 1 26 12 12 LEU HB2 H 1.65 0.02 2 27 12 12 LEU HB3 H 1.60 0.02 2 28 12 12 LEU HD1 H 0.90 0.02 2 29 12 12 LEU CA C 55.6 0.2 1 30 12 12 LEU CB C 42.1 0.2 1 31 12 12 LEU CD1 C 24.8 0.2 2 32 12 12 LEU N N 124.0 0.2 1 33 13 13 GLU H H 8.30 0.02 1 34 13 13 GLU HA H 4.20 0.02 1 35 13 13 GLU HB2 H 2.02 0.02 2 36 13 13 GLU HB3 H 1.93 0.02 2 37 13 13 GLU HG2 H 2.28 0.02 2 38 13 13 GLU HG3 H 2.28 0.02 2 39 13 13 GLU CA C 56.9 0.2 1 40 13 13 GLU CB C 30.1 0.2 1 41 14 14 ALA H H 8.35 0.02 1 42 14 14 ALA HA H 4.27 0.02 1 43 14 14 ALA HB H 1.39 0.02 1 44 14 14 ALA C C 178.0 0.2 1 45 14 14 ALA CA C 52.7 0.2 1 46 14 14 ALA CB C 19.1 0.2 1 47 15 15 GLN H H 8.36 0.02 1 48 15 15 GLN HA H 4.38 0.02 1 49 15 15 GLN HB2 H 2.14 0.02 2 50 15 15 GLN HB3 H 2.02 0.02 2 51 15 15 GLN HG2 H 2.39 0.02 2 52 15 15 GLN HG3 H 2.39 0.02 2 53 15 15 GLN C C 176.5 0.2 1 54 15 15 GLN CA C 55.9 0.2 1 55 15 15 GLN CB C 29.4 0.2 1 56 15 15 GLN CG C 33.8 0.2 1 57 15 15 GLN N N 118.9 0.2 1 58 16 16 THR H H 8.18 0.02 1 59 16 16 THR CA C 62.0 0.2 1 60 16 16 THR CB C 69.8 0.2 1 61 16 16 THR CG2 C 21.7 0.2 1 62 16 16 THR N N 114.7 0.2 1 63 17 17 GLN H H 8.42 0.02 1 64 17 17 GLN HA H 4.44 0.02 1 65 17 17 GLN HB2 H 2.16 0.02 2 66 17 17 GLN HB3 H 2.00 0.02 2 67 17 17 GLN HG2 H 2.39 0.02 2 68 17 17 GLN HG3 H 2.39 0.02 2 69 17 17 GLN C C 176.1 0.2 1 70 17 17 GLN CA C 55.6 0.2 1 71 17 17 GLN CB C 29.7 0.2 1 72 17 17 GLN CG C 33.8 0.2 1 73 17 17 GLN N N 122.3 0.2 1 74 18 18 GLY H H 8.36 0.02 1 75 18 18 GLY HA2 H 4.15 0.02 2 76 18 18 GLY HA3 H 4.10 0.02 2 77 18 18 GLY CA C 44.6 0.2 1 78 18 18 GLY N N 109.9 0.2 1 79 19 19 PRO HA H 4.44 0.02 1 80 19 19 PRO HB2 H 2.29 0.02 2 81 19 19 PRO HB3 H 1.98 0.02 2 82 19 19 PRO HG2 H 2.04 0.02 2 83 19 19 PRO HG3 H 2.04 0.02 2 84 19 19 PRO HD2 H 3.64 0.02 2 85 19 19 PRO HD3 H 3.67 0.02 2 86 19 19 PRO C C 178.0 0.2 1 87 19 19 PRO CA C 63.7 0.2 1 88 19 19 PRO CB C 32.0 0.2 1 89 19 19 PRO CG C 27.2 0.2 1 90 19 19 PRO CD C 49.8 0.2 1 91 20 20 GLY H H 8.63 0.02 1 92 20 20 GLY HA2 H 3.97 0.02 2 93 20 20 GLY HA3 H 3.97 0.02 2 94 20 20 GLY C C 174.5 0.2 1 95 20 20 GLY CA C 45.3 0.2 1 96 20 20 GLY N N 109.4 0.2 1 97 21 21 SER H H 8.17 0.02 1 98 21 21 SER C C 175.0 0.2 1 99 21 21 SER CA C 58.6 0.2 1 100 21 21 SER CB C 63.9 0.2 1 101 21 21 SER N N 115.2 0.2 1 102 22 22 MET HA H 4.51 0.02 1 103 22 22 MET CA C 55.6 0.2 1 104 22 22 MET CB C 32.5 0.2 1 105 22 22 MET CG C 31.9 0.2 1 106 23 23 GLN H H 8.43 0.02 1 107 23 23 GLN HA H 4.34 0.02 1 108 23 23 GLN HB2 H 2.13 0.02 2 109 23 23 GLN HB3 H 2.02 0.02 2 110 23 23 GLN HG2 H 2.39 0.02 2 111 23 23 GLN HG3 H 2.39 0.02 2 112 23 23 GLN C C 176.6 0.2 1 113 23 23 GLN CA C 56.3 0.2 1 114 23 23 GLN CB C 29.1 0.2 1 115 23 23 GLN CG C 33.8 0.2 1 116 23 23 GLN N N 121.6 0.2 1 117 24 24 GLY H H 8.49 0.02 1 118 24 24 GLY HA2 H 3.99 0.02 2 119 24 24 GLY HA3 H 3.99 0.02 2 120 24 24 GLY C C 174.1 0.2 1 121 24 24 GLY CA C 45.3 0.2 1 122 24 24 GLY N N 110.2 0.2 1 123 25 25 SER H H 8.22 0.02 1 124 25 25 SER HA H 4.48 0.02 1 125 25 25 SER HB2 H 3.87 0.02 2 126 25 25 SER HB3 H 3.87 0.02 2 127 25 25 SER C C 174.4 0.2 1 128 25 25 SER CA C 58.2 0.2 1 129 25 25 SER CB C 63.9 0.2 1 130 25 25 SER N N 115.2 0.2 1 131 26 26 MET H H 8.45 0.02 1 132 26 26 MET HB2 H 2.08 0.02 2 133 26 26 MET HB3 H 1.98 0.02 2 134 26 26 MET HG2 H 2.62 0.02 2 135 26 26 MET HG3 H 2.62 0.02 2 136 26 26 MET CA C 53.4 0.2 1 137 26 26 MET CB C 32.4 0.2 1 138 26 26 MET N N 122.9 0.2 1 139 27 27 PRO HA H 4.49 0.02 1 140 27 27 PRO HB2 H 2.33 0.02 2 141 27 27 PRO HB3 H 1.96 0.02 2 142 27 27 PRO HG2 H 2.04 0.02 2 143 27 27 PRO HG3 H 2.04 0.02 2 144 27 27 PRO HD2 H 3.87 0.02 2 145 27 27 PRO HD3 H 3.71 0.02 2 146 27 27 PRO C C 177.2 0.2 1 147 27 27 PRO CA C 63.2 0.2 1 148 27 27 PRO CB C 32.1 0.2 1 149 27 27 PRO CG C 27.4 0.2 1 150 27 27 PRO CD C 50.7 0.2 1 151 28 28 SER H H 8.58 0.02 1 152 28 28 SER HA H 4.48 0.02 1 153 28 28 SER C C 175.0 0.2 1 154 28 28 SER CA C 58.3 0.2 1 155 28 28 SER CB C 63.9 0.2 1 156 28 28 SER N N 116.3 0.2 1 157 29 29 SER H H 8.51 0.02 1 158 29 29 SER HA H 4.56 0.02 1 159 29 29 SER C C 175.0 0.2 1 160 29 29 SER CA C 58.3 0.2 1 161 29 29 SER CB C 63.8 0.2 1 162 29 29 SER N N 117.7 0.2 1 163 30 30 SER H H 8.50 0.02 1 164 30 30 SER CA C 58.4 0.2 1 165 30 30 SER CB C 63.9 0.2 1 166 30 30 SER N N 117.6 0.2 1 167 32 32 ASP HA H 4.66 0.02 1 168 32 32 ASP HB2 H 2.82 0.02 2 169 32 32 ASP HB3 H 2.64 0.02 2 170 32 32 ASP C C 175.7 0.2 1 171 32 32 ASP CA C 54.0 0.2 1 172 32 32 ASP CB C 40.6 0.2 1 173 33 33 VAL H H 7.93 0.02 1 174 33 33 VAL HA H 4.10 0.02 1 175 33 33 VAL HB H 1.86 0.02 1 176 33 33 VAL HG1 H 0.77 0.02 2 177 33 33 VAL HG2 H 0.80 0.02 2 178 33 33 VAL C C 175.0 0.2 1 179 33 33 VAL CA C 61.7 0.2 1 180 33 33 VAL CB C 34.0 0.2 1 181 33 33 VAL CG1 C 21.3 0.2 2 182 33 33 VAL CG2 C 20.3 0.2 2 183 33 33 VAL N N 119.6 0.2 1 184 34 34 THR H H 9.01 0.02 1 185 34 34 THR HA H 4.59 0.02 1 186 34 34 THR HB H 3.98 0.02 1 187 34 34 THR HG2 H 1.24 0.02 1 188 34 34 THR C C 172.3 0.2 1 189 34 34 THR CA C 62.1 0.2 1 190 34 34 THR CB C 71.3 0.2 1 191 34 34 THR CG2 C 21.0 0.2 1 192 34 34 THR N N 123.8 0.2 1 193 35 35 THR H H 8.25 0.02 1 194 35 35 THR HA H 5.27 0.02 1 195 35 35 THR HB H 3.91 0.02 1 196 35 35 THR HG2 H 1.31 0.02 1 197 35 35 THR C C 174.0 0.2 1 198 35 35 THR CA C 62.5 0.2 1 199 35 35 THR CB C 69.7 0.2 1 200 35 35 THR CG2 C 21.9 0.2 1 201 35 35 THR N N 121.9 0.2 1 202 36 36 LEU H H 9.32 0.02 1 203 36 36 LEU HA H 5.17 0.02 1 204 36 36 LEU HB2 H 1.56 0.02 2 205 36 36 LEU HB3 H 1.44 0.02 2 206 36 36 LEU HD1 H 0.82 0.02 2 207 36 36 LEU HD2 H 0.82 0.02 2 208 36 36 LEU C C 177.0 0.2 1 209 36 36 LEU CA C 53.2 0.2 1 210 36 36 LEU CB C 45.9 0.2 1 211 36 36 LEU CD1 C 23.0 0.2 2 212 36 36 LEU CD2 C 23.0 0.2 2 213 36 36 LEU N N 124.3 0.2 1 214 37 37 CYS H H 9.07 0.02 1 215 37 37 CYS HA H 5.17 0.02 1 216 37 37 CYS HB2 H 2.73 0.02 2 217 37 37 CYS HB3 H 2.19 0.02 2 218 37 37 CYS C C 174.0 0.2 1 219 37 37 CYS CA C 57.8 0.2 1 220 37 37 CYS CB C 28.4 0.2 1 221 37 37 CYS N N 119.6 0.2 1 222 38 38 TYR H H 8.10 0.02 1 223 38 38 TYR HA H 5.93 0.02 1 224 38 38 TYR HB2 H 2.71 0.02 2 225 38 38 TYR HB3 H 2.59 0.02 2 226 38 38 TYR HD1 H 6.80 0.02 3 227 38 38 TYR HD2 H 6.80 0.02 3 228 38 38 TYR HE1 H 6.61 0.02 3 229 38 38 TYR HE2 H 6.61 0.02 3 230 38 38 TYR C C 173.2 0.2 1 231 38 38 TYR CA C 54.5 0.2 1 232 38 38 TYR CB C 43.4 0.2 1 233 38 38 TYR CD1 C 133.0 0.2 3 234 38 38 TYR CD2 C 133.0 0.2 3 235 38 38 TYR CE1 C 118.7 0.2 3 236 38 38 TYR CE2 C 118.7 0.2 3 237 38 38 TYR N N 118.9 0.2 1 238 39 39 ARG H H 8.76 0.02 1 239 39 39 ARG HB2 H 1.73 0.02 2 240 39 39 ARG HB3 H 1.69 0.02 2 241 39 39 ARG HG2 H 1.49 0.02 2 242 39 39 ARG HG3 H 1.36 0.02 2 243 39 39 ARG HD2 H 3.15 0.02 2 244 39 39 ARG HD3 H 3.15 0.02 2 245 39 39 ARG C C 174.6 0.2 1 246 39 39 ARG CA C 55.7 0.2 1 247 39 39 ARG CB C 33.3 0.2 1 248 39 39 ARG CG C 28.5 0.2 1 249 39 39 ARG CD C 43.2 0.2 1 250 39 39 ARG N N 120.5 0.2 1 251 40 40 VAL H H 9.88 0.02 1 252 40 40 VAL HA H 4.29 0.02 1 253 40 40 VAL HB H 1.79 0.02 1 254 40 40 VAL HG1 H 0.95 0.02 2 255 40 40 VAL HG2 H 0.24 0.02 2 256 40 40 VAL C C 174.7 0.2 1 257 40 40 VAL CA C 60.3 0.2 1 258 40 40 VAL CB C 34.6 0.2 1 259 40 40 VAL CG1 C 23.7 0.2 2 260 40 40 VAL CG2 C 21.9 0.2 2 261 40 40 VAL N N 127.5 0.2 1 262 41 41 THR H H 8.59 0.02 1 263 41 41 THR HB H 4.20 0.02 1 264 41 41 THR HG2 H 1.08 0.02 1 265 41 41 THR C C 174.2 0.2 1 266 41 41 THR CA C 58.9 0.2 1 267 41 41 THR CB C 71.8 0.2 1 268 41 41 THR CG2 C 22.5 0.2 1 269 41 41 THR N N 114.4 0.2 1 270 42 42 GLY H H 8.810 0.02 1 271 42 42 GLY HA2 H 3.69 0.02 2 272 42 42 GLY HA3 H 3.69 0.02 2 273 42 42 GLY CA C 44.6 0.2 1 274 42 42 GLY N N 108.2 0.2 1 275 43 43 LYS H H 8.94 0.02 1 276 43 43 LYS HB2 H 1.94 0.02 2 277 43 43 LYS HB3 H 1.79 0.02 2 278 43 43 LYS CA C 55.1 0.2 1 279 43 43 LYS CB C 31.0 0.2 1 280 43 43 LYS N N 127.3 0.2 1 281 44 44 VAL HA H 4.00 0.02 1 282 44 44 VAL HB H 1.92 0.02 1 283 44 44 VAL C C 174.3 0.2 1 284 44 44 VAL CA C 60.5 0.2 1 285 44 44 VAL CB C 32.0 0.2 1 286 45 45 GLN H H 7.87 0.02 1 287 45 45 GLN HB2 H 2.12 0.02 2 288 45 45 GLN HB3 H 1.92 0.02 2 289 45 45 GLN HG2 H 2.31 0.02 2 290 45 45 GLN HG3 H 2.31 0.02 2 291 45 45 GLN CA C 55.2 0.2 1 292 45 45 GLN CB C 29.5 0.2 1 293 45 45 GLN CG C 33.5 0.2 1 294 45 45 GLN N N 120.0 0.2 1 295 46 46 GLY H H 9.06 0.02 1 296 46 46 GLY HA2 H 4.03 0.02 2 297 46 46 GLY HA3 H 3.80 0.02 2 298 46 46 GLY CA C 46.1 0.2 1 299 46 46 GLY N N 111.6 0.2 1 300 48 48 PHE HB2 H 3.49 0.02 2 301 48 48 PHE HB3 H 3.08 0.02 2 302 48 48 PHE HD1 H 7.15 0.02 3 303 48 48 PHE HD2 H 7.15 0.02 3 304 48 48 PHE HE1 H 7.16 0.02 3 305 48 48 PHE HE2 H 7.16 0.02 3 306 48 48 PHE HZ H 6.71 0.02 1 307 48 48 PHE CB C 41.5 0.2 1 308 48 48 PHE CE1 C 129.4 0.2 3 309 48 48 PHE CE2 C 129.4 0.2 3 310 48 48 PHE CZ C 129.5 0.2 1 311 49 49 PHE HB2 H 3.69 0.02 2 312 49 49 PHE HB3 H 3.51 0.02 2 313 49 49 PHE HD1 H 7.32 0.02 3 314 49 49 PHE HD2 H 7.32 0.02 3 315 49 49 PHE HE1 H 7.47 0.02 3 316 49 49 PHE HE2 H 7.47 0.02 3 317 49 49 PHE HZ H 7.38 0.02 1 318 49 49 PHE CB C 36.5 0.2 1 319 49 49 PHE CD1 C 131.6 0.2 3 320 49 49 PHE CD2 C 131.6 0.2 3 321 49 49 PHE CE1 C 131.9 0.2 3 322 49 49 PHE CE2 C 131.9 0.2 3 323 49 49 PHE CZ C 130.0 0.2 1 324 50 50 ARG HG2 H 2.47 0.02 2 325 50 50 ARG HG3 H 1.73 0.02 2 326 50 50 ARG HD2 H 3.47 0.02 2 327 50 50 ARG HD3 H 3.06 0.02 2 328 50 50 ARG CG C 26.6 0.2 1 329 50 50 ARG CD C 43.0 0.2 1 330 52 52 TYR HA H 3.86 0.02 1 331 52 52 TYR HB2 H 3.01 0.02 2 332 52 52 TYR HB3 H 2.82 0.02 2 333 52 52 TYR HD1 H 7.60 0.02 3 334 52 52 TYR HD2 H 7.60 0.02 3 335 52 52 TYR HE1 H 6.87 0.02 3 336 52 52 TYR HE2 H 6.87 0.02 3 337 52 52 TYR C C 177.4 0.2 1 338 52 52 TYR CA C 63.0 0.2 1 339 52 52 TYR CB C 38.0 0.2 1 340 52 52 TYR CD1 C 133.3 0.2 3 341 52 52 TYR CD2 C 133.3 0.2 3 342 52 52 TYR CE1 C 118.1 0.2 3 343 52 52 TYR CE2 C 118.1 0.2 3 344 53 53 THR H H 8.04 0.02 1 345 53 53 THR HA H 3.72 0.02 1 346 53 53 THR HB H 4.46 0.02 1 347 53 53 THR HG2 H 1.49 0.02 1 348 53 53 THR C C 175.1 0.2 1 349 53 53 THR CA C 66.9 0.2 1 350 53 53 THR CB C 68.3 0.2 1 351 53 53 THR CG2 C 22.4 0.2 1 352 53 53 THR N N 119.1 0.2 1 353 54 54 LYS H H 8.15 0.02 1 354 54 54 LYS C C 176.5 0.2 1 355 54 54 LYS CA C 59.4 0.2 1 356 54 54 LYS CB C 31.5 0.2 1 357 54 54 LYS N N 121.1 0.2 1 358 55 55 LYS H H 7.67 0.02 1 359 55 55 LYS HA H 3.98 0.02 1 360 55 55 LYS HB2 H 1.77 0.02 2 361 55 55 LYS HB3 H 1.69 0.02 2 362 55 55 LYS HG2 H 1.40 0.02 2 363 55 55 LYS HG3 H 1.40 0.02 2 364 55 55 LYS HD2 H 1.43 0.02 2 365 55 55 LYS HD3 H 1.43 0.02 2 366 55 55 LYS C C 179.4 0.2 1 367 55 55 LYS CA C 59.6 0.2 1 368 55 55 LYS CB C 32.1 0.2 1 369 55 55 LYS CG C 24.3 0.2 1 370 55 55 LYS CD C 29.3 0.2 1 371 55 55 LYS CE C 41.8 0.2 1 372 55 55 LYS N N 118.0 0.2 1 373 56 56 GLU H H 7.44 0.02 1 374 56 56 GLU HA H 3.77 0.02 1 375 56 56 GLU HB2 H 1.29 0.02 2 376 56 56 GLU HB3 H 1.13 0.02 2 377 56 56 GLU HG2 H 1.69 0.02 2 378 56 56 GLU HG3 H 1.63 0.02 2 379 56 56 GLU C C 178.4 0.2 1 380 56 56 GLU CA C 58.6 0.2 1 381 56 56 GLU CB C 28.3 0.2 1 382 56 56 GLU CG C 33.8 0.2 1 383 56 56 GLU N N 120.0 0.2 1 384 57 57 ALA H H 7.97 0.02 1 385 57 57 ALA HA H 3.43 0.02 1 386 57 57 ALA HB H 0.17 0.02 1 387 57 57 ALA C C 180.3 0.2 1 388 57 57 ALA CA C 55.5 0.2 1 389 57 57 ALA CB C 17.3 0.2 1 390 57 57 ALA N N 119.3 0.2 1 391 58 58 ASP H H 8.85 0.02 1 392 58 58 ASP HA H 4.00 0.02 1 393 58 58 ASP HB2 H 2.68 0.02 2 394 58 58 ASP HB3 H 2.59 0.02 2 395 58 58 ASP CA C 56.7 0.2 1 396 58 58 ASP CB C 39.1 0.2 1 397 58 58 ASP N N 117.2 0.2 1 398 59 59 ALA H H 7.81 0.02 1 399 59 59 ALA HA H 4.11 0.02 1 400 59 59 ALA HB H 1.45 0.02 1 401 59 59 ALA C C 179.6 0.2 1 402 59 59 ALA CA C 54.8 0.2 1 403 59 59 ALA CB C 17.8 0.2 1 404 59 59 ALA N N 123.8 0.2 1 405 60 60 LEU H H 7.41 0.02 1 406 60 60 LEU HA H 4.32 0.02 1 407 60 60 LEU HB2 H 1.61 0.02 2 408 60 60 LEU HB3 H 1.55 0.02 2 409 60 60 LEU HD1 H 0.89 0.02 2 410 60 60 LEU HD2 H 0.89 0.02 2 411 60 60 LEU C C 175.0 0.2 1 412 60 60 LEU CA C 54.2 0.2 1 413 60 60 LEU CB C 44.0 0.2 1 414 60 60 LEU CD1 C 22.4 0.2 2 415 60 60 LEU CD2 C 22.4 0.2 2 416 60 60 LEU N N 117.9 0.2 1 417 61 61 SER H H 7.75 0.02 1 418 61 61 SER HA H 4.05 0.02 1 419 61 61 SER HB2 H 4.13 0.02 2 420 61 61 SER HB3 H 4.05 0.02 2 421 61 61 SER C C 173.8 0.2 1 422 61 61 SER CA C 59.2 0.2 1 423 61 61 SER CB C 61.4 0.2 1 424 61 61 SER N N 112.2 0.2 1 425 62 62 LEU H H 8.16 0.02 1 426 62 62 LEU HB2 H 1.16 0.02 2 427 62 62 LEU HB3 H 1.16 0.02 2 428 62 62 LEU HG H 0.47 0.02 1 429 62 62 LEU HD1 H 0.98 0.02 2 430 62 62 LEU HD2 H 0.72 0.02 2 431 62 62 LEU C C 176.2 0.2 1 432 62 62 LEU CA C 53.2 0.2 1 433 62 62 LEU CB C 43.4 0.2 1 434 62 62 LEU CG C 27.5 0.2 1 435 62 62 LEU CD1 C 26.4 0.2 2 436 62 62 LEU CD2 C 24.0 0.2 2 437 62 62 LEU N N 118.2 0.2 1 438 63 63 VAL H H 8.13 0.02 1 439 63 63 VAL HB H 2.13 0.02 1 440 63 63 VAL HG1 H 0.73 0.02 2 441 63 63 VAL HG2 H 0.83 0.02 2 442 63 63 VAL C C 174.9 0.2 1 443 63 63 VAL CA C 59.0 0.2 1 444 63 63 VAL CB C 34.2 0.2 1 445 63 63 VAL CG1 C 20.9 0.2 2 446 63 63 VAL CG2 C 19.1 0.2 2 447 63 63 VAL N N 109.6 0.2 1 448 64 64 GLY H H 8.40 0.02 1 449 64 64 GLY HA2 H 5.27 0.02 2 450 64 64 GLY HA3 H 3.16 0.02 2 451 64 64 GLY C C 172.6 0.2 1 452 64 64 GLY CA C 43.5 0.2 1 453 64 64 GLY N N 104.6 0.2 1 454 65 65 TYR H H 8.82 0.02 1 455 65 65 TYR HB2 H 3.18 0.02 2 456 65 65 TYR HB3 H 2.84 0.02 2 457 65 65 TYR HD1 H 6.69 0.02 3 458 65 65 TYR HD2 H 6.69 0.02 3 459 65 65 TYR HE1 H 6.61 0.02 3 460 65 65 TYR HE2 H 6.61 0.02 3 461 65 65 TYR CA C 56.3 0.2 1 462 65 65 TYR CB C 40.4 0.2 1 463 65 65 TYR CD1 C 133.0 0.2 3 464 65 65 TYR CD2 C 133.0 0.2 3 465 65 65 TYR CE1 C 118.5 0.2 3 466 65 65 TYR CE2 C 118.5 0.2 3 467 65 65 TYR N N 119.5 0.2 1 468 66 66 VAL H H 8.64 0.02 1 469 66 66 VAL HA H 5.21 0.02 1 470 66 66 VAL HB H 2.62 0.02 1 471 66 66 VAL HG1 H 1.46 0.02 2 472 66 66 VAL HG2 H 1.33 0.02 2 473 66 66 VAL C C 171.5 0.2 1 474 66 66 VAL CA C 59.6 0.2 1 475 66 66 VAL CB C 35.5 0.2 1 476 66 66 VAL CG1 C 24.0 0.2 2 477 66 66 VAL CG2 C 21.4 0.2 2 478 66 66 VAL N N 120.4 0.2 1 479 67 67 THR H H 9.50 0.02 1 480 67 67 THR HB H 4.03 0.02 1 481 67 67 THR HG2 H 1.21 0.02 1 482 67 67 THR C C 170.9 0.2 1 483 67 67 THR CA C 60.9 0.2 1 484 67 67 THR CB C 72.3 0.2 1 485 67 67 THR CG2 C 19.3 0.2 1 486 67 67 THR N N 123.1 0.2 1 487 68 68 ASN H H 8.59 0.02 1 488 68 68 ASN HA H 5.29 0.02 1 489 68 68 ASN HB2 H 2.87 0.02 2 490 68 68 ASN HB3 H 2.74 0.02 2 491 68 68 ASN HD21 H 7.39 0.02 2 492 68 68 ASN HD22 H 6.81 0.02 2 493 68 68 ASN C C 175.7 0.2 1 494 68 68 ASN CA C 52.3 0.2 1 495 68 68 ASN CB C 39.3 0.2 1 496 68 68 ASN N N 123.4 0.2 1 497 68 68 ASN ND2 N 111.2 0.2 1 498 69 69 ASN H H 8.18 0.02 1 499 69 69 ASN HA H 5.18 0.02 1 500 69 69 ASN HB2 H 2.78 0.02 2 501 69 69 ASN HB3 H 2.71 0.02 2 502 69 69 ASN HD21 H 7.79 0.02 2 503 69 69 ASN HD22 H 7.31 0.02 2 504 69 69 ASN C C 177.4 0.2 1 505 69 69 ASN CA C 52.2 0.2 1 506 69 69 ASN CB C 41.5 0.2 1 507 69 69 ASN N N 116.9 0.2 1 508 69 69 ASN ND2 N 114.6 0.2 1 509 70 70 GLU H H 9.27 0.02 1 510 70 70 GLU HA H 4.15 0.02 1 511 70 70 GLU HB2 H 2.07 0.02 2 512 70 70 GLU HB3 H 2.07 0.02 2 513 70 70 GLU HG2 H 2.38 0.02 2 514 70 70 GLU HG3 H 2.38 0.02 2 515 70 70 GLU C C 176.5 0.2 1 516 70 70 GLU CA C 58.8 0.2 1 517 70 70 GLU CB C 29.2 0.2 1 518 70 70 GLU CG C 36.4 0.2 1 519 70 70 GLU N N 122.7 0.2 1 520 71 71 ASP H H 7.80 0.02 1 521 71 71 ASP HA H 4.48 0.02 1 522 71 71 ASP HB2 H 3.11 0.02 2 523 71 71 ASP HB3 H 2.64 0.02 2 524 71 71 ASP C C 177.4 0.2 1 525 71 71 ASP CA C 53.4 0.2 1 526 71 71 ASP CB C 39.6 0.2 1 527 71 71 ASP N N 116.1 0.2 1 528 72 72 GLY H H 7.95 0.02 1 529 72 72 GLY HA2 H 4.45 0.02 2 530 72 72 GLY HA3 H 3.60 0.02 2 531 72 72 GLY C C 174.7 0.2 1 532 72 72 GLY CA C 45.1 0.2 1 533 72 72 GLY N N 108.0 0.2 1 534 73 73 SER H H 8.24 0.02 1 535 73 73 SER C C 173.7 0.2 1 536 73 73 SER CA C 58.3 0.2 1 537 73 73 SER CB C 66.1 0.2 1 538 73 73 SER N N 117.4 0.2 1 539 74 74 VAL H H 8.51 0.02 1 540 74 74 VAL HA H 4.58 0.02 1 541 74 74 VAL HB H 1.56 0.02 1 542 74 74 VAL HG1 H 1.13 0.02 2 543 74 74 VAL HG2 H 1.13 0.02 2 544 74 74 VAL C C 174.9 0.2 1 545 74 74 VAL CA C 61.2 0.2 1 546 74 74 VAL CB C 35.4 0.2 1 547 74 74 VAL CG1 C 22.1 0.2 2 548 74 74 VAL CG2 C 22.1 0.2 2 549 74 74 VAL N N 119.8 0.2 1 550 75 75 SER H H 9.07 0.02 1 551 75 75 SER HA H 5.13 0.02 1 552 75 75 SER HB2 H 3.59 0.02 2 553 75 75 SER HB3 H 3.59 0.02 2 554 75 75 SER CA C 57.3 0.2 1 555 75 75 SER CB C 66.9 0.2 1 556 75 75 SER N N 119.5 0.2 1 557 76 76 GLY H H 7.10 0.02 1 558 76 76 GLY HA2 H 3.94 0.02 2 559 76 76 GLY HA3 H 3.09 0.02 2 560 76 76 GLY C C 172.2 0.2 1 561 76 76 GLY CA C 45.3 0.2 1 562 76 76 GLY N N 101.2 0.2 1 563 77 77 VAL H H 6.65 0.02 1 564 77 77 VAL HA H 5.14 0.02 1 565 77 77 VAL HB H 1.56 0.02 1 566 77 77 VAL HG1 H 0.92 0.02 2 567 77 77 VAL HG2 H 0.81 0.02 2 568 77 77 VAL CA C 59.7 0.2 1 569 77 77 VAL CB C 36.2 0.2 1 570 77 77 VAL CG1 C 22.8 0.2 2 571 77 77 VAL CG2 C 21.4 0.2 2 572 77 77 VAL N N 121.2 0.2 1 573 78 78 VAL H H 9.36 0.02 1 574 78 78 VAL HA H 5.41 0.02 1 575 78 78 VAL HB H 1.67 0.02 1 576 78 78 VAL HG1 H 0.26 0.02 2 577 78 78 VAL HG2 H 0.89 0.02 2 578 78 78 VAL C C 172.0 0.2 1 579 78 78 VAL CA C 59.5 0.2 1 580 78 78 VAL CB C 35.5 0.2 1 581 78 78 VAL CG1 C 23.2 0.2 2 582 78 78 VAL CG2 C 18.8 0.2 2 583 78 78 VAL N N 124.3 0.2 1 584 79 79 GLN H H 8.76 0.02 1 585 79 79 GLN HA H 5.90 0.02 1 586 79 79 GLN HB2 H 2.22 0.02 2 587 79 79 GLN HB3 H 1.92 0.02 2 588 79 79 GLN HG2 H 2.01 0.02 2 589 79 79 GLN HG3 H 1.74 0.02 2 590 79 79 GLN HE21 H 7.99 0.02 2 591 79 79 GLN HE22 H 7.67 0.02 2 592 79 79 GLN C C 174.3 0.2 1 593 79 79 GLN CA C 53.8 0.2 1 594 79 79 GLN CB C 34.6 0.2 1 595 79 79 GLN CG C 34.8 0.2 1 596 79 79 GLN N N 126.3 0.2 1 597 79 79 GLN NE2 N 113.8 0.2 1 598 80 80 GLY H H 8.63 0.02 1 599 80 80 GLY CA C 44.8 0.2 1 600 80 80 GLY N N 112.6 0.2 1 601 81 81 PRO HA H 4.57 0.02 1 602 81 81 PRO HB2 H 2.59 0.02 2 603 81 81 PRO HB3 H 2.06 0.02 2 604 81 81 PRO HG2 H 2.24 0.02 2 605 81 81 PRO HG3 H 2.06 0.02 2 606 81 81 PRO HD2 H 3.81 0.02 2 607 81 81 PRO HD3 H 3.49 0.02 2 608 81 81 PRO CA C 63.0 0.2 1 609 81 81 PRO CB C 32.3 0.2 1 610 81 81 PRO CG C 28.2 0.2 1 611 81 81 PRO CD C 50.1 0.2 1 612 82 82 LYS H H 8.87 0.02 1 613 82 82 LYS HA H 3.79 0.02 1 614 82 82 LYS HB2 H 2.04 0.02 2 615 82 82 LYS HB3 H 1.85 0.02 2 616 82 82 LYS HD2 H 1.44 0.02 2 617 82 82 LYS HD3 H 1.44 0.02 2 618 82 82 LYS C C 177.7 0.2 1 619 82 82 LYS CA C 60.9 0.2 1 620 82 82 LYS CB C 33.0 0.2 1 621 82 82 LYS N N 125.5 0.2 1 622 83 83 GLU H H 9.39 0.02 1 623 83 83 GLU HA H 4.12 0.02 1 624 83 83 GLU HB2 H 2.07 0.02 2 625 83 83 GLU HB3 H 2.00 0.02 2 626 83 83 GLU HG2 H 2.39 0.02 2 627 83 83 GLU HG3 H 2.33 0.02 2 628 83 83 GLU C C 179.6 0.2 1 629 83 83 GLU CA C 59.9 0.2 1 630 83 83 GLU CB C 29.2 0.2 1 631 83 83 GLU CG C 36.6 0.2 1 632 83 83 GLU N N 116.4 0.2 1 633 84 84 GLN H H 7.32 0.02 1 634 84 84 GLN HA H 4.37 0.02 1 635 84 84 GLN HB2 H 2.20 0.02 2 636 84 84 GLN HB3 H 2.20 0.02 2 637 84 84 GLN HG2 H 2.67 0.02 2 638 84 84 GLN HG3 H 2.47 0.02 2 639 84 84 GLN HE21 H 7.60 0.02 2 640 84 84 GLN HE22 H 6.90 0.02 2 641 84 84 GLN CA C 59.1 0.2 1 642 84 84 GLN CB C 29.6 0.2 1 643 84 84 GLN CG C 35.6 0.2 1 644 84 84 GLN N N 118.1 0.2 1 645 84 84 GLN NE2 N 111.9 0.2 1 646 85 85 VAL H H 8.44 0.02 1 647 85 85 VAL HA H 3.44 0.02 1 648 85 85 VAL HB H 2.03 0.02 1 649 85 85 VAL HG1 H 0.78 0.02 2 650 85 85 VAL HG2 H 0.89 0.02 2 651 85 85 VAL C C 178.2 0.2 1 652 85 85 VAL CA C 67.6 0.2 1 653 85 85 VAL CB C 31.3 0.2 1 654 85 85 VAL CG1 C 25.1 0.2 2 655 85 85 VAL CG2 C 23.0 0.2 2 656 85 85 VAL N N 122.0 0.2 1 657 86 86 ASP H H 8.86 0.02 1 658 86 86 ASP HA H 4.34 0.02 1 659 86 86 ASP HB2 H 2.81 0.02 2 660 86 86 ASP HB3 H 2.56 0.02 2 661 86 86 ASP C C 179.7 0.2 1 662 86 86 ASP CA C 57.7 0.2 1 663 86 86 ASP CB C 39.9 0.2 1 664 86 86 ASP N N 119.7 0.2 1 665 87 87 ALA H H 7.39 0.02 1 666 87 87 ALA HA H 4.16 0.02 1 667 87 87 ALA HB H 1.65 0.02 1 668 87 87 ALA C C 180.5 0.2 1 669 87 87 ALA CA C 55.2 0.2 1 670 87 87 ALA CB C 17.7 0.2 1 671 87 87 ALA N N 122.8 0.2 1 672 88 88 PHE H H 8.27 0.02 1 673 88 88 PHE HA H 3.97 0.02 1 674 88 88 PHE HB2 H 3.39 0.02 2 675 88 88 PHE HB3 H 2.86 0.02 2 676 88 88 PHE HD1 H 6.59 0.02 3 677 88 88 PHE HD2 H 6.59 0.02 3 678 88 88 PHE HE1 H 6.75 0.02 3 679 88 88 PHE HE2 H 6.75 0.02 3 680 88 88 PHE C C 176.6 0.2 1 681 88 88 PHE CA C 61.7 0.2 1 682 88 88 PHE CB C 39.2 0.2 1 683 88 88 PHE CD1 C 131.1 0.2 3 684 88 88 PHE CD2 C 131.1 0.2 3 685 88 88 PHE CE1 C 134.3 0.2 3 686 88 88 PHE CE2 C 134.3 0.2 3 687 88 88 PHE N N 124.2 0.2 1 688 89 89 VAL H H 8.82 0.02 1 689 89 89 VAL HA H 3.30 0.02 1 690 89 89 VAL HB H 2.27 0.02 1 691 89 89 VAL HG1 H 1.08 0.02 2 692 89 89 VAL HG2 H 1.03 0.02 2 693 89 89 VAL C C 178.7 0.2 1 694 89 89 VAL CA C 67.1 0.2 1 695 89 89 VAL CB C 31.4 0.2 1 696 89 89 VAL CG1 C 23.5 0.2 2 697 89 89 VAL CG2 C 21.9 0.2 2 698 89 89 VAL N N 120.4 0.2 1 699 90 90 LYS H H 7.82 0.02 1 700 90 90 LYS HG2 H 1.56 0.02 2 701 90 90 LYS HG3 H 1.33 0.02 2 702 90 90 LYS CA C 60.6 0.2 1 703 90 90 LYS CB C 32.0 0.2 1 704 90 90 LYS CG C 25.5 0.2 1 705 90 90 LYS N N 120.2 0.2 1 706 91 91 TYR H H 7.70 0.02 1 707 91 91 TYR HA H 4.15 0.02 1 708 91 91 TYR HB2 H 3.08 0.02 2 709 91 91 TYR HB3 H 3.08 0.02 2 710 91 91 TYR HD1 H 6.48 0.02 3 711 91 91 TYR HD2 H 6.48 0.02 3 712 91 91 TYR HE1 H 6.20 0.02 3 713 91 91 TYR HE2 H 6.20 0.02 3 714 91 91 TYR C C 177.1 0.2 1 715 91 91 TYR CA C 60.7 0.2 1 716 91 91 TYR CB C 36.1 0.2 1 717 91 91 TYR CD1 C 133.2 0.2 3 718 91 91 TYR CD2 C 133.2 0.2 3 719 91 91 TYR CE1 C 116.5 0.2 3 720 91 91 TYR CE2 C 116.5 0.2 3 721 91 91 TYR N N 122.2 0.2 1 722 92 92 LEU H H 7.88 0.02 1 723 92 92 LEU HA H 3.05 0.02 1 724 92 92 LEU HB2 H 1.94 0.02 2 725 92 92 LEU HB3 H 0.97 0.02 2 726 92 92 LEU HG H 0.33 0.02 1 727 92 92 LEU HD1 H 0.99 0.02 2 728 92 92 LEU HD2 H 0.39 0.02 2 729 92 92 LEU C C 175.4 0.2 1 730 92 92 LEU CA C 57.4 0.2 1 731 92 92 LEU CB C 42.0 0.2 1 732 92 92 LEU CG C 26.7 0.2 1 733 92 92 LEU CD1 C 22.0 0.2 2 734 92 92 LEU CD2 C 21.3 0.2 2 735 92 92 LEU N N 121.8 0.2 1 736 93 93 HIS H H 6.86 0.02 1 737 93 93 HIS HA H 3.85 0.02 1 738 93 93 HIS HB2 H 3.16 0.02 2 739 93 93 HIS HB3 H 3.07 0.02 2 740 93 93 HIS HD2 H 7.37 0.02 1 741 93 93 HIS CA C 58.7 0.2 1 742 93 93 HIS CB C 29.0 0.2 1 743 93 93 HIS CD2 C 122.8 0.2 1 744 93 93 HIS N N 106.5 0.2 1 745 94 94 LYS H H 7.67 0.02 1 746 94 94 LYS HA H 4.19 0.02 1 747 94 94 LYS HB2 H 1.79 0.02 2 748 94 94 LYS HB3 H 1.70 0.02 2 749 94 94 LYS C C 177.2 0.2 1 750 94 94 LYS CA C 57.4 0.2 1 751 94 94 LYS CB C 34.0 0.2 1 752 94 94 LYS CG C 24.2 0.2 1 753 94 94 LYS N N 120.7 0.2 1 754 95 95 GLY H H 8.02 0.02 1 755 95 95 GLY HA2 H 3.91 0.02 2 756 95 95 GLY HA3 H 2.79 0.02 2 757 95 95 GLY C C 172.8 0.2 1 758 95 95 GLY CA C 44.8 0.2 1 759 95 95 GLY N N 104.0 0.2 1 760 96 96 SER H H 6.23 0.02 1 761 96 96 SER HA H 3.91 0.02 1 762 96 96 SER HB2 H 3.98 0.02 2 763 96 96 SER HB3 H 3.41 0.02 2 764 96 96 SER CA C 55.9 0.2 1 765 96 96 SER CB C 62.5 0.2 1 766 96 96 SER N N 110.9 0.2 1 767 97 97 PRO HG2 H 1.96 0.02 2 768 97 97 PRO HG3 H 1.88 0.02 2 769 97 97 PRO HD2 H 2.89 0.02 2 770 97 97 PRO HD3 H 2.85 0.02 2 771 97 97 PRO CG C 27.6 0.2 1 772 97 97 PRO CD C 49.6 0.2 1 773 98 98 LYS HG2 H 1.53 0.02 2 774 98 98 LYS HG3 H 1.41 0.02 2 775 98 98 LYS HE2 H 3.03 0.02 2 776 98 98 LYS HE3 H 3.03 0.02 2 777 98 98 LYS C C 176.3 0.2 1 778 98 98 LYS CA C 56.5 0.2 1 779 98 98 LYS CB C 31.5 0.2 1 780 98 98 LYS CG C 25.5 0.2 1 781 98 98 LYS CD C 28.9 0.2 1 782 99 99 SER H H 7.96 0.02 1 783 99 99 SER HB2 H 4.22 0.02 2 784 99 99 SER HB3 H 4.22 0.02 2 785 99 99 SER C C 174.6 0.2 1 786 99 99 SER CA C 59.0 0.2 1 787 99 99 SER CB C 66.4 0.2 1 788 99 99 SER N N 115.8 0.2 1 789 100 100 VAL H H 8.38 0.02 1 790 100 100 VAL HA H 4.23 0.02 1 791 100 100 VAL HB H 2.07 0.02 1 792 100 100 VAL HG1 H 0.86 0.02 2 793 100 100 VAL HG2 H 0.95 0.02 2 794 100 100 VAL C C 175.5 0.2 1 795 100 100 VAL CA C 62.0 0.2 1 796 100 100 VAL CB C 33.0 0.2 1 797 100 100 VAL CG1 C 21.3 0.2 2 798 100 100 VAL CG2 C 20.0 0.2 2 799 100 100 VAL N N 120.5 0.2 1 800 101 101 VAL H H 8.93 0.02 1 801 101 101 VAL HA H 3.51 0.02 1 802 101 101 VAL HB H 1.79 0.02 1 803 101 101 VAL HG1 H 0.83 0.02 2 804 101 101 VAL HG2 H 0.83 0.02 2 805 101 101 VAL C C 176.4 0.2 1 806 101 101 VAL CA C 64.5 0.2 1 807 101 101 VAL CB C 32.3 0.2 1 808 101 101 VAL CG1 C 20.9 0.2 2 809 101 101 VAL CG2 C 20.9 0.2 2 810 101 101 VAL N N 129.8 0.2 1 811 102 102 LYS H H 9.41 0.02 1 812 102 102 LYS HA H 4.47 0.02 1 813 102 102 LYS C C 176.1 0.2 1 814 102 102 LYS CA C 56.6 0.2 1 815 102 102 LYS CB C 33.4 0.2 1 816 102 102 LYS CG C 24.8 0.2 1 817 102 102 LYS CD C 28.8 0.2 1 818 102 102 LYS N N 128.8 0.2 1 819 103 103 LYS H H 7.44 0.02 1 820 103 103 LYS HB2 H 1.73 0.02 2 821 103 103 LYS HB3 H 1.62 0.02 2 822 103 103 LYS C C 173.7 0.2 1 823 103 103 LYS CA C 55.9 0.2 1 824 103 103 LYS CB C 35.8 0.2 1 825 103 103 LYS CG C 24.9 0.2 1 826 103 103 LYS CD C 29.2 0.2 1 827 103 103 LYS N N 119.0 0.2 1 828 104 104 VAL H H 8.54 0.02 1 829 104 104 VAL HB H 1.39 0.02 1 830 104 104 VAL HG1 H 0.63 0.02 2 831 104 104 VAL HG2 H 0.16 0.02 2 832 104 104 VAL C C 175.5 0.2 1 833 104 104 VAL CA C 61.2 0.2 1 834 104 104 VAL CB C 34.2 0.2 1 835 104 104 VAL CG1 C 21.1 0.2 2 836 104 104 VAL CG2 C 20.9 0.2 2 837 104 104 VAL N N 124.6 0.2 1 838 105 105 SER H H 9.30 0.02 1 839 105 105 SER HA H 5.02 0.02 1 840 105 105 SER HB2 H 3.85 0.02 2 841 105 105 SER HB3 H 3.74 0.02 2 842 105 105 SER C C 173.6 0.2 1 843 105 105 SER CA C 56.7 0.2 1 844 105 105 SER CB C 64.9 0.2 1 845 105 105 SER N N 123.4 0.2 1 846 106 106 ILE H H 8.68 0.02 1 847 106 106 ILE HA H 5.48 0.02 1 848 106 106 ILE HB H 1.90 0.02 1 849 106 106 ILE HG12 H 1.56 0.02 2 850 106 106 ILE HG13 H 1.22 0.02 2 851 106 106 ILE HG2 H 0.95 0.02 1 852 106 106 ILE HD1 H 0.88 0.02 1 853 106 106 ILE C C 175.8 0.2 1 854 106 106 ILE CA C 58.5 0.2 1 855 106 106 ILE CB C 42.2 0.2 1 856 106 106 ILE CG1 C 25.7 0.2 1 857 106 106 ILE CG2 C 19.1 0.2 1 858 106 106 ILE CD1 C 13.3 0.2 1 859 106 106 ILE N N 121.4 0.2 1 860 107 107 HIS H H 8.51 0.02 1 861 107 107 HIS HB2 H 3.35 0.02 2 862 107 107 HIS HB3 H 3.20 0.02 2 863 107 107 HIS HD2 H 7.25 0.02 1 864 107 107 HIS C C 173.1 0.2 1 865 107 107 HIS CA C 55.2 0.2 1 866 107 107 HIS CB C 32.0 0.2 1 867 107 107 HIS CD2 C 121.5 0.2 1 868 107 107 HIS N N 117.3 0.2 1 869 108 108 ALA H H 9.01 0.02 1 870 108 108 ALA HA H 4.73 0.02 1 871 108 108 ALA HB H 1.55 0.02 1 872 108 108 ALA C C 177.4 0.2 1 873 108 108 ALA CA C 53.4 0.2 1 874 108 108 ALA CB C 19.3 0.2 1 875 108 108 ALA N N 125.9 0.2 1 876 109 109 SER H H 7.93 0.02 1 877 109 109 SER HB2 H 3.92 0.02 2 878 109 109 SER HB3 H 3.32 0.02 2 879 109 109 SER C C 173.7 0.2 1 880 109 109 SER CA C 56.1 0.2 1 881 109 109 SER CB C 65.6 0.2 1 882 109 109 SER N N 114.4 0.2 1 883 110 110 SER H H 8.04 0.02 1 884 110 110 SER HA H 4.46 0.02 1 885 110 110 SER HB2 H 3.97 0.02 2 886 110 110 SER HB3 H 3.90 0.02 2 887 110 110 SER C C 173.7 0.2 1 888 110 110 SER CA C 58.7 0.2 1 889 110 110 SER CB C 63.9 0.2 1 890 110 110 SER N N 117.2 0.2 1 891 111 111 ARG H H 8.31 0.02 1 892 111 111 ARG HA H 4.24 0.02 1 893 111 111 ARG HB2 H 1.80 0.02 2 894 111 111 ARG HB3 H 1.65 0.02 2 895 111 111 ARG HG2 H 1.67 0.02 2 896 111 111 ARG HG3 H 1.51 0.02 2 897 111 111 ARG HD2 H 3.11 0.02 2 898 111 111 ARG HD3 H 3.11 0.02 2 899 111 111 ARG C C 177.1 0.2 1 900 111 111 ARG CA C 57.0 0.2 1 901 111 111 ARG CB C 30.6 0.2 1 902 111 111 ARG CG C 27.0 0.2 1 903 111 111 ARG CD C 43.0 0.2 1 904 111 111 ARG N N 121.2 0.2 1 905 112 112 VAL H H 9.19 0.02 1 906 112 112 VAL HB H 2.17 0.02 1 907 112 112 VAL HG1 H 0.95 0.02 2 908 112 112 VAL HG2 H 0.69 0.02 2 909 112 112 VAL CA C 59.3 0.2 1 910 112 112 VAL CB C 34.6 0.2 1 911 112 112 VAL CG1 C 21.9 0.2 2 912 112 112 VAL CG2 C 17.5 0.2 2 913 112 112 VAL N N 119.5 0.2 1 914 113 113 ASP H H 8.53 0.02 1 915 113 113 ASP HB2 H 2.65 0.02 2 916 113 113 ASP HB3 H 2.51 0.02 2 917 113 113 ASP C C 174.9 0.2 1 918 113 113 ASP CA C 53.1 0.2 1 919 113 113 ASP CB C 40.6 0.2 1 920 113 113 ASP N N 122.2 0.2 1 921 114 114 ALA H H 7.38 0.02 1 922 114 114 ALA HA H 4.48 0.02 1 923 114 114 ALA HB H 1.44 0.02 1 924 114 114 ALA C C 175.6 0.2 1 925 114 114 ALA CA C 52.2 0.2 1 926 114 114 ALA CB C 21.1 0.2 1 927 114 114 ALA N N 124.1 0.2 1 928 115 115 ASP H H 8.51 0.02 1 929 115 115 ASP HB2 H 2.67 0.02 2 930 115 115 ASP HB3 H 2.67 0.02 2 931 115 115 ASP C C 175.8 0.2 1 932 115 115 ASP CA C 53.3 0.2 1 933 115 115 ASP CB C 41.7 0.2 1 934 115 115 ASP N N 119.1 0.2 1 935 116 116 GLY H H 7.80 0.02 1 936 116 116 GLY HA2 H 4.20 0.02 2 937 116 116 GLY HA3 H 3.94 0.02 2 938 116 116 GLY C C 171.0 0.2 1 939 116 116 GLY CA C 44.7 0.2 1 940 116 116 GLY N N 108.5 0.2 1 941 117 117 PHE H H 9.52 0.02 1 942 117 117 PHE HA H 5.23 0.02 1 943 117 117 PHE HB2 H 3.04 0.02 2 944 117 117 PHE HB3 H 2.75 0.02 2 945 117 117 PHE HD1 H 6.69 0.02 3 946 117 117 PHE HD2 H 6.69 0.02 3 947 117 117 PHE C C 174.8 0.2 1 948 117 117 PHE CA C 56.5 0.2 1 949 117 117 PHE CB C 40.6 0.2 1 950 117 117 PHE CD1 C 133.0 0.2 3 951 117 117 PHE CD2 C 133.0 0.2 3 952 117 117 PHE N N 123.7 0.2 1 953 118 118 GLU H H 7.99 0.02 1 954 118 118 GLU HB2 H 2.00 0.02 2 955 118 118 GLU HB3 H 1.89 0.02 2 956 118 118 GLU HG2 H 2.22 0.02 2 957 118 118 GLU HG3 H 2.22 0.02 2 958 118 118 GLU C C 175.7 0.2 1 959 118 118 GLU CA C 54.6 0.2 1 960 118 118 GLU CB C 33.4 0.2 1 961 118 118 GLU CG C 35.8 0.2 1 962 118 118 GLU N N 126.9 0.2 1 963 119 119 ILE H H 8.93 0.02 1 964 119 119 ILE HA H 4.47 0.02 1 965 119 119 ILE HB H 1.85 0.02 1 966 119 119 ILE HG12 H 1.80 0.02 2 967 119 119 ILE HG13 H 0.82 0.02 2 968 119 119 ILE HG2 H 0.90 0.02 1 969 119 119 ILE HD1 H 0.94 0.02 1 970 119 119 ILE CA C 61.5 0.2 1 971 119 119 ILE CB C 38.3 0.2 1 972 119 119 ILE CG1 C 27.8 0.2 1 973 119 119 ILE CG2 C 18.2 0.2 1 974 119 119 ILE CD1 C 13.8 0.2 1 975 119 119 ILE N N 121.6 0.2 1 976 120 120 ARG H H 8.83 0.02 1 977 120 120 ARG HA H 4.59 0.02 1 978 120 120 ARG HB2 H 1.86 0.02 2 979 120 120 ARG HB3 H 1.66 0.02 2 980 120 120 ARG HG2 H 1.50 0.02 2 981 120 120 ARG HG3 H 1.50 0.02 2 982 120 120 ARG HD2 H 2.82 0.02 2 983 120 120 ARG HD3 H 2.37 0.02 2 984 120 120 ARG C C 175.5 0.2 1 985 120 120 ARG CA C 55.9 0.2 1 986 120 120 ARG CB C 31.2 0.2 1 987 120 120 ARG CG C 27.2 0.2 1 988 120 120 ARG CD C 43.4 0.2 1 989 120 120 ARG N N 128.9 0.2 1 990 121 121 ARG H H 8.56 0.02 1 991 121 121 ARG HA H 4.16 0.02 1 992 121 121 ARG HB2 H 1.90 0.02 2 993 121 121 ARG HB3 H 1.79 0.02 2 994 121 121 ARG HG2 H 1.66 0.02 2 995 121 121 ARG HG3 H 1.62 0.02 2 996 121 121 ARG HD2 H 3.24 0.02 2 997 121 121 ARG HD3 H 3.24 0.02 2 998 121 121 ARG CA C 58.0 0.2 1 999 121 121 ARG CB C 31.3 0.2 1 1000 121 121 ARG CG C 27.8 0.2 1 1001 121 121 ARG CD C 43.5 0.2 1 1002 121 121 ARG N N 130.9 0.2 1 stop_ save_