data_30537 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of a putative thioredoxin (trxA) in the reduced state from Rickettsia prowazekii, the etiological agent responsible for typhus. Seattle Structural Genomics Center for Infectious Disease target RiprA.00029.a ; _BMRB_accession_number 30537 _BMRB_flat_file_name bmr30537.str _Entry_type original _Submission_date 2018-11-04 _Accession_date 2018-11-04 _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 G. W. . 2 'Seattle Structural Genomics Center for Infectious Disease (SSGCID)' SSGCID . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 584 "13C chemical shifts" 505 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-10 original BMRB . stop_ _Original_release_date 2018-12-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of reduced Rickettsia prowazekii thioredoxin. ; _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 G. W. . 2 'Van Voorhis' W. C. . 3 Myler P. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Thioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 15287.471 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; GPGSMSCYNEITTLLEFDSN DINTTQRINMVNNVTDSSFK NEVLESDLPVMVDFWAEWCG PCKMLIPIIDEISKELQDKV KVLKMNIDENPKTPSEYGIR SIPTIMLFKNGEQKDTKIGL QQKNSLLDWINKSI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 SER 7 CYS 8 TYR 9 ASN 10 GLU 11 ILE 12 THR 13 THR 14 LEU 15 LEU 16 GLU 17 PHE 18 ASP 19 SER 20 ASN 21 ASP 22 ILE 23 ASN 24 THR 25 THR 26 GLN 27 ARG 28 ILE 29 ASN 30 MET 31 VAL 32 ASN 33 ASN 34 VAL 35 THR 36 ASP 37 SER 38 SER 39 PHE 40 LYS 41 ASN 42 GLU 43 VAL 44 LEU 45 GLU 46 SER 47 ASP 48 LEU 49 PRO 50 VAL 51 MET 52 VAL 53 ASP 54 PHE 55 TRP 56 ALA 57 GLU 58 TRP 59 CYS 60 GLY 61 PRO 62 CYS 63 LYS 64 MET 65 LEU 66 ILE 67 PRO 68 ILE 69 ILE 70 ASP 71 GLU 72 ILE 73 SER 74 LYS 75 GLU 76 LEU 77 GLN 78 ASP 79 LYS 80 VAL 81 LYS 82 VAL 83 LEU 84 LYS 85 MET 86 ASN 87 ILE 88 ASP 89 GLU 90 ASN 91 PRO 92 LYS 93 THR 94 PRO 95 SER 96 GLU 97 TYR 98 GLY 99 ILE 100 ARG 101 SER 102 ILE 103 PRO 104 THR 105 ILE 106 MET 107 LEU 108 PHE 109 LYS 110 ASN 111 GLY 112 GLU 113 GLN 114 LYS 115 ASP 116 THR 117 LYS 118 ILE 119 GLY 120 LEU 121 GLN 122 GLN 123 LYS 124 ASN 125 SER 126 LEU 127 LEU 128 ASP 129 TRP 130 ILE 131 ASN 132 LYS 133 SER 134 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_1 'Rickettsia prowazekii' 272947 Bacteria . Rickettsia prowazekii 'Madrid E' 'trxA, RP002' 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 $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.5 mM [U-10% 13C; U-100% 15N] R29, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 0.5 mM '[U-10% 13C; U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.5 mM [U-99% 15N] R29, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 0.5 mM '[U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version 3.13 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 750 _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_DEUTERIUM_EXCHANGE_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'DEUTERIUM EXCHANGE' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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 . 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_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D C(CO)NH' '3D HNCO' '3D HNCACO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 'DEUTERIUM EXCHANGE' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 5 5 MET C C 172.7 0.2 1 2 5 5 MET CA C 52.7 0.2 1 3 5 5 MET CB C 30.1 0.2 1 4 5 5 MET CG C 29.2 0.2 1 5 6 6 SER H H 7.86 0.2 1 6 6 6 SER C C 175.8 0.2 1 7 6 6 SER CA C 57.3 0.2 1 8 6 6 SER CB C 62.1 0.2 1 9 6 6 SER N N 122.2 0.2 1 10 11 11 ILE C C 173.7 0.2 1 11 11 11 ILE CA C 58.3 0.2 1 12 11 11 ILE CB C 35.8 0.2 1 13 11 11 ILE CG1 C 24.4 0.2 1 14 11 11 ILE CG2 C 14.7 0.2 1 15 11 11 ILE CD1 C 10.0 0.2 1 16 12 12 THR H H 8.23 0.02 1 17 12 12 THR C C 171.2 0.2 1 18 12 12 THR CA C 58.9 0.2 1 19 12 12 THR CB C 67.1 0.2 1 20 12 12 THR CG2 C 18.7 0.2 1 21 12 12 THR N N 119.3 0.2 1 22 13 13 THR H H 7.76 0.02 1 23 13 13 THR C C 176.4 0.2 1 24 13 13 THR CA C 60.5 0.2 1 25 13 13 THR CB C 68.0 0.2 1 26 13 13 THR N N 121.7 0.2 1 27 16 16 GLU C C 173.2 0.2 1 28 17 17 PHE H H 8.10 0.02 1 29 17 17 PHE C C 172.4 0.2 1 30 17 17 PHE CA C 54.8 0.2 1 31 17 17 PHE CB C 37.2 0.2 1 32 17 17 PHE N N 120.2 0.2 1 33 18 18 ASP H H 8.26 0.02 1 34 18 18 ASP HA H 4.51 0.02 1 35 18 18 ASP HB2 H 3.05 0.02 2 36 18 18 ASP HB3 H 2.55 0.02 2 37 18 18 ASP C C 173.5 0.2 1 38 18 18 ASP CA C 51.2 0.2 1 39 18 18 ASP CB C 38.7 0.2 1 40 18 18 ASP N N 122.5 0.2 1 41 19 19 SER H H 8.21 0.02 1 42 19 19 SER C C 171.8 0.2 1 43 19 19 SER CA C 56.2 0.2 1 44 19 19 SER CB C 60.9 0.2 1 45 19 19 SER N N 117.1 0.2 1 46 20 20 ASN H H 8.43 0.02 1 47 20 20 ASN HA H 4.58 0.02 1 48 20 20 ASN C C 172.3 0.2 1 49 20 20 ASN CA C 50.7 0.2 1 50 20 20 ASN CB C 36.3 0.2 1 51 20 20 ASN N N 120.3 0.2 1 52 21 21 ASP H H 8.07 0.02 1 53 21 21 ASP C C 173.8 0.2 1 54 21 21 ASP CA C 51.6 0.2 1 55 21 21 ASP CB C 38.5 0.2 1 56 21 21 ASP N N 120.5 0.2 1 57 22 22 ILE H H 7.95 0.02 1 58 22 22 ILE HA H 4.03 0.02 1 59 22 22 ILE HB H 1.78 0.02 1 60 22 22 ILE HD1 H 0.77 0.2 1 61 22 22 ILE C C 173.5 0.2 1 62 22 22 ILE CA C 59.1 0.2 1 63 22 22 ILE CB C 35.9 0.2 1 64 22 22 ILE CG1 C 24.5 0.2 1 65 22 22 ILE CG2 C 14.8 0.2 1 66 22 22 ILE CD1 C 10.3 0.2 1 67 22 22 ILE N N 120.7 0.2 1 68 23 23 ASN H H 8.38 0.02 1 69 23 23 ASN C C 173.1 0.2 1 70 23 23 ASN CA C 50.9 0.2 1 71 23 23 ASN CB C 36.1 0.2 1 72 23 23 ASN N N 121.3 0.2 1 73 24 24 THR H H 7.99 0.02 1 74 24 24 THR HA H 4.22 0.02 1 75 24 24 THR HB H 4.19 0.02 1 76 24 24 THR HG2 H 1.10 0.02 1 77 24 24 THR C C 172.4 0.2 1 78 24 24 THR CA C 59.8 0.2 1 79 24 24 THR CB C 66.8 0.2 1 80 24 24 THR CG2 C 18.9 0.2 1 81 24 24 THR N N 114.2 0.2 1 82 25 25 THR H H 8.02 0.2 1 83 25 25 THR C C 172.0 0.2 1 84 25 25 THR CA C 60.0 0.2 1 85 25 25 THR CB C 66.8 0.2 1 86 25 25 THR CG2 C 18.9 0.2 1 87 25 25 THR N N 116.0 0.2 1 88 26 26 GLN H H 8.20 0.02 1 89 26 26 GLN HA H 4.20 0.02 1 90 26 26 GLN HB2 H 1.96 0.02 2 91 26 26 GLN HB3 H 1.87 0.02 2 92 26 26 GLN HG2 H 2.24 0.02 2 93 26 26 GLN HG3 H 2.24 0.02 2 94 26 26 GLN C C 173.3 0.2 1 95 26 26 GLN CA C 53.3 0.2 1 96 26 26 GLN CB C 26.6 0.2 1 97 26 26 GLN CG C 31.0 0.2 1 98 26 26 GLN N N 122.4 0.2 1 99 27 27 ARG H H 8.16 0.02 1 100 27 27 ARG C C 173.4 0.2 1 101 27 27 ARG CA C 53.3 0.2 1 102 27 27 ARG CB C 27.9 0.2 1 103 27 27 ARG CG C 24.3 0.2 1 104 27 27 ARG CD C 40.6 0.2 1 105 27 27 ARG N N 122.1 0.2 1 106 28 28 ILE H H 8.10 0.2 1 107 28 28 ILE C C 172.9 0.2 1 108 28 28 ILE CA C 58.3 0.2 1 109 28 28 ILE CB C 36.3 0.2 1 110 28 28 ILE CG1 C 24.4 0.2 1 111 28 28 ILE CG2 C 14.7 0.2 1 112 28 28 ILE CD1 C 10.2 0.2 1 113 28 28 ILE N N 121.7 0.2 1 114 29 29 ASN H H 8.40 0.02 1 115 29 29 ASN HA H 4.02 0.02 1 116 29 29 ASN HB2 H 1.72 0.02 2 117 29 29 ASN HB3 H 1.72 0.02 2 118 29 29 ASN C C 171.8 0.2 1 119 29 29 ASN CA C 50.5 0.2 1 120 29 29 ASN CB C 36.1 0.2 1 121 29 29 ASN N N 122.4 0.2 1 122 30 30 MET H H 8.18 0.02 1 123 30 30 MET HA H 4.58 0.02 1 124 30 30 MET C C 172.8 0.2 1 125 30 30 MET CA C 53.4 0.2 1 126 30 30 MET CB C 27.9 0.2 1 127 30 30 MET N N 121.2 0.2 1 128 31 31 VAL H H 8.08 0.02 1 129 31 31 VAL HA H 3.93 0.02 1 130 31 31 VAL HB H 1.90 0.02 1 131 31 31 VAL HG1 H 0.79 0.02 2 132 31 31 VAL HG2 H 0.79 0.02 2 133 31 31 VAL C C 172.8 0.2 1 134 31 31 VAL CA C 59.9 0.2 1 135 31 31 VAL CB C 29.2 0.2 1 136 31 31 VAL CG1 C 18.8 0.2 2 137 31 31 VAL CG2 C 18.8 0.2 2 138 31 31 VAL N N 121.3 0.2 1 139 32 32 ASN H H 8.43 0.02 1 140 32 32 ASN HA H 4.61 0.02 1 141 32 32 ASN HB2 H 2.70 0.02 2 142 32 32 ASN HB3 H 2.66 0.02 2 143 32 32 ASN HD21 H 7.48 0.02 2 144 32 32 ASN HD22 H 6.85 0.02 2 145 32 32 ASN C C 171.0 0.2 1 146 32 32 ASN CA C 50.4 0.2 1 147 32 32 ASN CB C 36.4 0.2 1 148 32 32 ASN N N 124.5 0.2 1 149 32 32 ASN ND2 N 112.3 0.2 1 150 33 33 ASN H H 8.20 0.02 1 151 33 33 ASN HA H 5.54 0.02 1 152 33 33 ASN HB2 H 2.69 0.02 2 153 33 33 ASN HB3 H 2.57 0.02 2 154 33 33 ASN HD21 H 7.67 0.02 2 155 33 33 ASN HD22 H 7.03 0.02 2 156 33 33 ASN C C 171.7 0.2 1 157 33 33 ASN CA C 49.7 0.2 1 158 33 33 ASN CB C 37.9 0.2 1 159 33 33 ASN N N 116.8 0.2 1 160 33 33 ASN ND2 N 116.2 0.2 1 161 34 34 VAL H H 8.76 0.02 1 162 34 34 VAL HA H 4.49 0.02 1 163 34 34 VAL HB H 1.73 0.02 1 164 34 34 VAL HG1 H 0.64 0.02 1 165 34 34 VAL HG2 H 1.03 0.02 1 166 34 34 VAL C C 169.6 0.2 1 167 34 34 VAL CA C 56.8 0.2 1 168 34 34 VAL CB C 32.5 0.2 1 169 34 34 VAL CG1 C 17.4 0.2 1 170 34 34 VAL CG2 C 20.1 0.2 1 171 34 34 VAL N N 121.1 0.2 1 172 35 35 THR H H 7.65 0.02 1 173 35 35 THR HA H 4.49 0.02 1 174 35 35 THR C C 172.7 0.2 1 175 35 35 THR CA C 56.8 0.2 1 176 35 35 THR CB C 70.1 0.2 1 177 35 35 THR CG2 C 18.6 0.2 1 178 35 35 THR N N 116.6 0.2 1 179 36 36 ASP H H 8.74 0.02 1 180 36 36 ASP C C 176.0 0.2 1 181 36 36 ASP CA C 55.5 0.2 1 182 36 36 ASP CB C 38.2 0.2 1 183 36 36 ASP N N 121.3 0.2 1 184 37 37 SER H H 8.32 0.02 1 185 37 37 SER HA H 4.30 0.02 1 186 37 37 SER HB2 H 3.81 0.02 2 187 37 37 SER HB3 H 3.81 0.02 2 188 37 37 SER C C 172.8 0.2 1 189 37 37 SER CA C 58.0 0.2 1 190 37 37 SER CB C 60.5 0.2 1 191 37 37 SER N N 112.9 0.2 1 192 38 38 SER H H 7.83 0.02 1 193 38 38 SER HA H 3.85 0.02 1 194 38 38 SER HB2 H 4.27 0.02 2 195 38 38 SER HB3 H 3.68 0.02 2 196 38 38 SER C C 171.9 0.2 1 197 38 38 SER CA C 60.6 0.2 1 198 38 38 SER CB C 62.6 0.2 1 199 38 38 SER N N 116.6 0.2 1 200 39 39 PHE H H 7.80 0.02 1 201 39 39 PHE HA H 3.52 0.02 1 202 39 39 PHE HB2 H 2.90 0.02 2 203 39 39 PHE HB3 H 3.24 0.02 2 204 39 39 PHE HD1 H 6.85 0.02 3 205 39 39 PHE HD2 H 6.85 0.02 3 206 39 39 PHE HE1 H 6.80 0.02 3 207 39 39 PHE HE2 H 6.80 0.02 3 208 39 39 PHE C C 174.2 0.2 1 209 39 39 PHE CA C 60.5 0.2 1 210 39 39 PHE CB C 37.0 0.2 1 211 39 39 PHE CD1 C 129.3 0.2 3 212 39 39 PHE CD2 C 129.3 0.2 3 213 39 39 PHE CE1 C 128.5 0.2 3 214 39 39 PHE CE2 C 128.5 0.2 3 215 39 39 PHE N N 124.7 0.2 1 216 40 40 LYS H H 8.95 0.02 1 217 40 40 LYS HA H 3.60 0.02 1 218 40 40 LYS HB2 H 1.84 0.02 2 219 40 40 LYS HB3 H 1.82 0.02 2 220 40 40 LYS C C 174.3 0.2 1 221 40 40 LYS CA C 58.0 0.2 1 222 40 40 LYS CB C 28.8 0.2 1 223 40 40 LYS CG C 22.1 0.2 1 224 40 40 LYS CD C 26.9 0.2 1 225 40 40 LYS N N 120.1 0.2 1 226 41 41 ASN H H 8.04 0.02 1 227 41 41 ASN HA H 4.26 0.02 1 228 41 41 ASN HB2 H 2.58 0.02 2 229 41 41 ASN HB3 H 2.54 0.02 2 230 41 41 ASN HD21 H 7.70 0.02 2 231 41 41 ASN HD22 H 6.81 0.02 2 232 41 41 ASN C C 174.2 0.2 1 233 41 41 ASN CA C 53.4 0.2 1 234 41 41 ASN CB C 36.9 0.2 1 235 41 41 ASN N N 114.0 0.2 1 236 41 41 ASN ND2 N 112.2 0.2 1 237 42 42 GLU H H 8.36 0.02 1 238 42 42 GLU HA H 3.83 0.02 1 239 42 42 GLU HB2 H 1.73 0.02 2 240 42 42 GLU HB3 H 1.56 0.02 2 241 42 42 GLU HG2 H 2.26 0.02 2 242 42 42 GLU HG3 H 2.23 0.02 2 243 42 42 GLU C C 174.2 0.2 1 244 42 42 GLU CA C 55.2 0.2 1 245 42 42 GLU CB C 28.1 0.2 1 246 42 42 GLU CG C 33.3 0.2 1 247 42 42 GLU N N 113.4 0.2 1 248 43 43 VAL H H 7.82 0.02 1 249 43 43 VAL HA H 3.69 0.02 1 250 43 43 VAL HB H 0.44 0.02 1 251 43 43 VAL HG1 H -0.66 0.02 1 252 43 43 VAL HG2 H -0.06 0.02 1 253 43 43 VAL C C 174.3 0.2 1 254 43 43 VAL CA C 60.3 0.2 1 255 43 43 VAL CB C 28.7 0.2 1 256 43 43 VAL CG1 C 17.5 0.2 1 257 43 43 VAL CG2 C 19.3 0.2 1 258 43 43 VAL N N 114.1 0.2 1 259 44 44 LEU H H 6.77 0.02 1 260 44 44 LEU HA H 3.65 0.02 1 261 44 44 LEU HB2 H 2.20 0.02 2 262 44 44 LEU HB3 H 1.47 0.02 2 263 44 44 LEU HG H 1.27 0.02 1 264 44 44 LEU HD1 H 1.03 0.02 1 265 44 44 LEU HD2 H 0.61 0.02 1 266 44 44 LEU C C 176.1 0.2 1 267 44 44 LEU CA C 55.2 0.2 1 268 44 44 LEU CB C 36.7 0.2 1 269 44 44 LEU CG C 24.0 0.2 1 270 44 44 LEU CD1 C 22.4 0.2 1 271 44 44 LEU CD2 C 18.6 0.2 1 272 44 44 LEU N N 116.8 0.2 1 273 45 45 GLU H H 7.21 0.02 1 274 45 45 GLU HA H 4.20 0.02 1 275 45 45 GLU HB2 H 2.14 0.02 2 276 45 45 GLU HB3 H 1.94 0.02 2 277 45 45 GLU HG2 H 2.11 0.02 2 278 45 45 GLU HG3 H 1.93 0.02 2 279 45 45 GLU C C 173.0 0.2 1 280 45 45 GLU CA C 52.2 0.2 1 281 45 45 GLU CB C 26.0 0.2 1 282 45 45 GLU CG C 33.4 0.2 1 283 45 45 GLU N N 114.7 0.2 1 284 46 46 SER H H 6.22 0.02 1 285 46 46 SER HA H 4.12 0.02 1 286 46 46 SER HB2 H 3.63 0.02 2 287 46 46 SER HB3 H 3.54 0.02 2 288 46 46 SER C C 173.8 0.2 1 289 46 46 SER CA C 55.3 0.2 1 290 46 46 SER CB C 61.5 0.2 1 291 46 46 SER N N 111.3 0.2 1 292 47 47 ASP H H 8.77 0.02 1 293 47 47 ASP HA H 4.47 0.02 1 294 47 47 ASP HB2 H 2.62 0.02 2 295 47 47 ASP HB3 H 2.59 0.02 2 296 47 47 ASP C C 173.6 0.2 1 297 47 47 ASP CA C 53.0 0.2 1 298 47 47 ASP CB C 37.6 0.2 1 299 47 47 ASP N N 128.9 0.2 1 300 48 48 LEU H H 7.66 0.02 1 301 48 48 LEU HA H 4.63 0.02 1 302 48 48 LEU HB2 H 1.40 0.02 2 303 48 48 LEU HB3 H 1.25 0.02 2 304 48 48 LEU C C 173.3 0.2 1 305 48 48 LEU CA C 50.0 0.2 1 306 48 48 LEU CB C 40.0 0.2 1 307 48 48 LEU N N 120.6 0.2 1 308 49 49 PRO HA H 4.69 0.02 1 309 49 49 PRO HB2 H 1.72 0.02 2 310 49 49 PRO HB3 H 2.11 0.02 2 311 49 49 PRO HG2 H 1.92 0.02 2 312 49 49 PRO HG3 H 2.17 0.02 2 313 49 49 PRO HD2 H 3.82 0.02 2 314 49 49 PRO HD3 H 3.94 0.02 2 315 49 49 PRO C C 171.0 0.2 1 316 49 49 PRO CA C 60.6 0.2 1 317 49 49 PRO CB C 29.5 0.2 1 318 49 49 PRO CG C 25.8 0.2 1 319 49 49 PRO CD C 47.6 0.2 1 320 50 50 VAL H H 8.79 0.02 1 321 50 50 VAL HA H 5.12 0.02 1 322 50 50 VAL HB H 1.76 0.02 1 323 50 50 VAL HG1 H 0.70 0.02 1 324 50 50 VAL HG2 H 1.05 0.02 1 325 50 50 VAL C C 171.8 0.2 1 326 50 50 VAL CA C 57.1 0.2 1 327 50 50 VAL CB C 33.2 0.2 1 328 50 50 VAL CG1 C 20.3 0.2 1 329 50 50 VAL CG2 C 19.6 0.2 1 330 50 50 VAL N N 119.9 0.2 1 331 51 51 MET H H 9.19 0.02 1 332 51 51 MET HA H 5.24 0.02 1 333 51 51 MET HB2 H 1.97 0.02 2 334 51 51 MET HB3 H 1.49 0.02 2 335 51 51 MET HG2 H 2.25 0.02 2 336 51 51 MET HG3 H 1.99 0.02 2 337 51 51 MET C C 171.0 0.2 1 338 51 51 MET CA C 51.1 0.2 1 339 51 51 MET CB C 34.9 0.2 1 340 51 51 MET CG C 30.0 0.2 1 341 51 51 MET N N 127.4 0.2 1 342 52 52 VAL H H 9.34 0.02 1 343 52 52 VAL HA H 4.55 0.02 1 344 52 52 VAL HB H 1.82 0.02 1 345 52 52 VAL HG1 H -0.11 0.02 1 346 52 52 VAL HG2 H 0.66 0.02 2 347 52 52 VAL C C 171.5 0.2 1 348 52 52 VAL CA C 58.0 0.2 1 349 52 52 VAL CB C 31.6 0.2 1 350 52 52 VAL CG1 C 18.8 0.2 1 351 52 52 VAL CG2 C 20.3 0.2 1 352 52 52 VAL N N 124.9 0.2 1 353 53 53 ASP H H 8.72 0.02 1 354 53 53 ASP HA H 5.06 0.02 1 355 53 53 ASP HB2 H 2.73 0.02 2 356 53 53 ASP HB3 H 2.19 0.02 2 357 53 53 ASP C C 171.4 0.2 1 358 53 53 ASP CA C 48.9 0.2 1 359 53 53 ASP CB C 36.3 0.2 1 360 53 53 ASP N N 124.1 0.2 1 361 54 54 PHE H H 9.42 0.02 1 362 54 54 PHE HA H 5.34 0.02 1 363 54 54 PHE HB2 H 2.65 0.02 2 364 54 54 PHE HB3 H 3.19 0.02 2 365 54 54 PHE C C 171.9 0.2 1 366 54 54 PHE CA C 55.7 0.2 1 367 54 54 PHE CB C 36.4 0.2 1 368 54 54 PHE N N 128.0 0.2 1 369 55 55 TRP H H 8.72 0.02 1 370 55 55 TRP HA H 5.18 0.02 1 371 55 55 TRP HB2 H 2.93 0.02 2 372 55 55 TRP HB3 H 3.10 0.02 2 373 55 55 TRP HD1 H 7.13 0.02 1 374 55 55 TRP HE1 H 10.54 0.02 1 375 55 55 TRP HZ2 H 7.52 0.02 1 376 55 55 TRP C C 168.8 0.2 1 377 55 55 TRP CA C 52.4 0.2 1 378 55 55 TRP CB C 31.0 0.2 1 379 55 55 TRP CD1 C 123.8 0.2 1 380 55 55 TRP CZ2 C 111.6 0.2 1 381 55 55 TRP N N 121.3 0.2 1 382 55 55 TRP NE1 N 130.5 0.2 1 383 56 56 ALA H H 6.94 0.02 1 384 56 56 ALA HA H 3.30 0.02 1 385 56 56 ALA HB H 0.40 0.02 1 386 56 56 ALA C C 175.1 0.2 1 387 56 56 ALA CA C 49.1 0.2 1 388 56 56 ALA CB C 19.3 0.2 1 389 56 56 ALA N N 117.8 0.2 1 390 57 57 GLU H H 8.85 0.02 1 391 57 57 GLU HA H 3.95 0.02 1 392 57 57 GLU HB2 H 1.95 0.02 2 393 57 57 GLU HB3 H 1.95 0.02 2 394 57 57 GLU C C 173.2 0.2 1 395 57 57 GLU CA C 56.1 0.2 1 396 57 57 GLU CB C 27.5 0.2 1 397 57 57 GLU CG C 33.2 0.2 1 398 57 57 GLU N N 120.5 0.2 1 399 58 58 TRP H H 6.58 0.2 1 400 58 58 TRP HA H 4.38 0.02 1 401 58 58 TRP HB2 H 3.09 0.02 2 402 58 58 TRP HB3 H 3.56 0.02 2 403 58 58 TRP HD1 H 7.35 0.02 1 404 58 58 TRP HE1 H 11.41 0.02 1 405 58 58 TRP HZ2 H 7.28 0.02 1 406 58 58 TRP C C 172.8 0.2 1 407 58 58 TRP CA C 51.7 0.2 1 408 58 58 TRP CB C 26.0 0.2 1 409 58 58 TRP CD1 C 126.3 0.2 1 410 58 58 TRP CZ2 C 112.3 0.2 1 411 58 58 TRP N N 110.8 0.2 1 412 58 58 TRP NE1 N 136.0 0.2 1 413 59 59 CYS H H 6.39 0.02 1 414 59 59 CYS C C 172.5 0.2 1 415 59 59 CYS N N 122.0 0.2 1 416 62 62 CYS HA H 3.94 0.02 1 417 62 62 CYS HB2 H 3.14 0.02 2 418 62 62 CYS HB3 H 3.68 0.02 2 419 62 62 CYS C C 175.2 0.2 1 420 62 62 CYS CA C 61.4 0.2 1 421 62 62 CYS CB C 25.4 0.2 1 422 63 63 LYS HA H 3.89 0.02 1 423 63 63 LYS HB2 H 1.99 0.02 2 424 63 63 LYS HB3 H 1.83 0.02 2 425 63 63 LYS HG2 H 1.55 0.02 2 426 63 63 LYS HG3 H 1.42 0.02 2 427 63 63 LYS C C 176.8 0.2 1 428 63 63 LYS CA C 56.5 0.2 1 429 63 63 LYS CB C 28.6 0.2 1 430 63 63 LYS CG C 22.4 0.2 1 431 64 64 MET HA H 4.13 0.2 1 432 64 64 MET HB2 H 2.59 0.02 2 433 64 64 MET HB3 H 2.49 0.02 2 434 64 64 MET C C 174.6 0.2 1 435 64 64 MET CA C 54.6 0.2 1 436 64 64 MET CB C 29.6 0.2 1 437 65 65 LEU HA H 4.11 0.02 1 438 65 65 LEU HB2 H 1.60 0.02 2 439 65 65 LEU HB3 H 1.53 0.02 2 440 65 65 LEU C C 174.8 0.2 1 441 65 65 LEU CA C 52.7 0.2 1 442 65 65 LEU CB C 40.5 0.2 1 443 66 66 ILE H H 7.03 0.02 1 444 66 66 ILE HA H 3.38 0.02 1 445 66 66 ILE HB H 1.84 0.02 1 446 66 66 ILE HG12 H 1.33 0.02 2 447 66 66 ILE HG13 H 0.64 0.02 2 448 66 66 ILE HG2 H 0.59 0.02 1 449 66 66 ILE HD1 H 0.10 0.02 1 450 66 66 ILE C C 171.6 0.2 1 451 66 66 ILE CA C 63.9 0.2 1 452 66 66 ILE CB C 32.3 0.2 1 453 66 66 ILE CG1 C 26.1 0.2 1 454 66 66 ILE CG2 C 14.2 0.2 1 455 66 66 ILE CD1 C 8.6 0.2 1 456 66 66 ILE N N 119.0 0.2 1 457 67 67 PRO HA H 4.30 0.02 1 458 67 67 PRO HB2 H 1.78 0.02 2 459 67 67 PRO HB3 H 2.21 0.02 2 460 67 67 PRO HG2 H 1.90 0.02 2 461 67 67 PRO HG3 H 1.90 0.02 2 462 67 67 PRO HD2 H 3.38 0.02 2 463 67 67 PRO HD3 H 3.68 0.02 2 464 67 67 PRO C C 176.5 0.2 1 465 67 67 PRO CA C 62.8 0.2 1 466 67 67 PRO CB C 28.1 0.2 1 467 67 67 PRO CG C 25.6 0.2 1 468 67 67 PRO CD C 46.9 0.2 1 469 68 68 ILE H H 6.53 0.02 1 470 68 68 ILE HA H 3.66 0.02 1 471 68 68 ILE HB H 1.96 0.02 1 472 68 68 ILE HG12 H 1.64 0.02 2 473 68 68 ILE HG13 H 1.10 0.02 2 474 68 68 ILE HG2 H 0.67 0.02 1 475 68 68 ILE HD1 H 0.95 0.02 1 476 68 68 ILE C C 174.9 0.2 1 477 68 68 ILE CA C 61.9 0.2 1 478 68 68 ILE CB C 35.6 0.2 1 479 68 68 ILE CG1 C 26.5 0.2 1 480 68 68 ILE CG2 C 14.4 0.2 1 481 68 68 ILE CD1 C 10.9 0.2 1 482 68 68 ILE N N 117.8 0.2 1 483 69 69 ILE H H 7.98 0.02 1 484 69 69 ILE HA H 3.55 0.02 1 485 69 69 ILE HB H 1.94 0.02 1 486 69 69 ILE HG12 H 1.34 0.02 2 487 69 69 ILE HG13 H 1.21 0.02 2 488 69 69 ILE HG2 H 0.63 0.02 1 489 69 69 ILE HD1 H 0.48 0.02 1 490 69 69 ILE C C 175.3 0.2 1 491 69 69 ILE CA C 60.3 0.2 1 492 69 69 ILE CB C 32.9 0.2 1 493 69 69 ILE CG1 C 24.3 0.2 1 494 69 69 ILE CG2 C 15.2 0.2 1 495 69 69 ILE CD1 C 7.9 0.2 1 496 69 69 ILE N N 118.7 0.2 1 497 70 70 ASP H H 8.17 0.02 1 498 70 70 ASP HA H 4.17 0.02 1 499 70 70 ASP HB2 H 2.55 0.02 2 500 70 70 ASP HB3 H 2.49 0.02 2 501 70 70 ASP C C 176.6 0.2 1 502 70 70 ASP CA C 55.0 0.2 1 503 70 70 ASP CB C 37.8 0.2 1 504 70 70 ASP N N 121.6 0.2 1 505 71 71 GLU H H 7.65 0.02 1 506 71 71 GLU HA H 3.93 0.02 1 507 71 71 GLU HB2 H 2.13 0.02 2 508 71 71 GLU HB3 H 1.90 0.02 2 509 71 71 GLU HG2 H 2.46 0.02 2 510 71 71 GLU HG3 H 2.13 0.02 2 511 71 71 GLU C C 176.8 0.2 1 512 71 71 GLU CA C 57.3 0.2 1 513 71 71 GLU CB C 27.0 0.2 1 514 71 71 GLU CG C 34.0 0.2 1 515 71 71 GLU N N 120.1 0.2 1 516 72 72 ILE H H 8.33 0.02 1 517 72 72 ILE HA H 3.50 0.02 1 518 72 72 ILE HB H 1.80 0.02 1 519 72 72 ILE HG12 H 1.69 0.02 2 520 72 72 ILE HG13 H 0.97 0.02 2 521 72 72 ILE HG2 H 0.70 0.02 1 522 72 72 ILE HD1 H 0.70 0.02 1 523 72 72 ILE C C 174.3 0.2 1 524 72 72 ILE CA C 62.9 0.2 1 525 72 72 ILE CB C 34.7 0.2 1 526 72 72 ILE CG1 C 26.6 0.2 1 527 72 72 ILE CG2 C 14.7 0.2 1 528 72 72 ILE CD1 C 12.3 0.2 1 529 72 72 ILE N N 119.1 0.2 1 530 73 73 SER H H 8.32 0.02 1 531 73 73 SER HA H 3.87 0.02 1 532 73 73 SER HB2 H 3.87 0.02 2 533 73 73 SER HB3 H 3.72 0.02 2 534 73 73 SER C C 174.0 0.2 1 535 73 73 SER CA C 58.6 0.2 1 536 73 73 SER CB C 60.0 0.2 1 537 73 73 SER N N 114.3 0.2 1 538 74 74 LYS H H 7.11 0.02 1 539 74 74 LYS HA H 4.06 0.02 1 540 74 74 LYS HB2 H 1.87 0.02 2 541 74 74 LYS HB3 H 1.84 0.02 2 542 74 74 LYS C C 176.6 0.2 1 543 74 74 LYS CA C 56.2 0.2 1 544 74 74 LYS CB C 29.8 0.2 1 545 74 74 LYS CG C 22.4 0.2 1 546 74 74 LYS CD C 26.4 0.2 1 547 74 74 LYS N N 119.6 0.2 1 548 75 75 GLU H H 7.96 0.02 1 549 75 75 GLU HA H 3.99 0.02 1 550 75 75 GLU HB2 H 1.97 0.02 2 551 75 75 GLU HB3 H 1.94 0.02 2 552 75 75 GLU HG2 H 2.32 0.02 2 553 75 75 GLU HG3 H 2.18 0.02 2 554 75 75 GLU C C 175.7 0.2 1 555 75 75 GLU CA C 56.3 0.250 1 556 75 75 GLU CB C 26.8 0.2 1 557 75 75 GLU CG C 33.3 0.2 1 558 75 75 GLU N N 119.6 0.2 1 559 76 76 LEU H H 7.99 0.02 1 560 76 76 LEU HA H 4.47 0.02 1 561 76 76 LEU HB2 H 1.67 0.02 2 562 76 76 LEU HB3 H 1.52 0.02 2 563 76 76 LEU HG H 0.63 0.02 1 564 76 76 LEU C C 173.4 0.2 1 565 76 76 LEU CA C 50.7 0.2 1 566 76 76 LEU CB C 38.6 0.2 1 567 76 76 LEU CG C 24.0 0.2 1 568 76 76 LEU N N 115.6 0.2 1 569 77 77 GLN H H 6.95 0.02 1 570 77 77 GLN HA H 4.08 0.02 1 571 77 77 GLN HB2 H 2.20 0.02 2 572 77 77 GLN HB3 H 1.97 0.02 2 573 77 77 GLN HG2 H 2.32 0.02 2 574 77 77 GLN HG3 H 2.32 0.02 2 575 77 77 GLN HE21 H 7.54 0.02 2 576 77 77 GLN HE22 H 6.75 0.02 2 577 77 77 GLN C C 173.3 0.2 1 578 77 77 GLN CA C 55.8 0.2 1 579 77 77 GLN CB C 26.1 0.2 1 580 77 77 GLN CG C 30.5 0.2 1 581 77 77 GLN N N 121.5 0.2 1 582 77 77 GLN NE2 N 112.3 0.2 1 583 78 78 ASP C C 172.0 0.2 1 584 78 78 ASP CA C 53.8 0.2 1 585 78 78 ASP CB C 37.0 0.2 1 586 79 79 LYS H H 8.24 0.02 1 587 79 79 LYS HA H 4.36 0.02 1 588 79 79 LYS HB2 H 1.65 0.02 2 589 79 79 LYS HB3 H 1.55 0.02 2 590 79 79 LYS HG2 H 1.32 0.02 2 591 79 79 LYS HG3 H 1.21 0.02 2 592 79 79 LYS C C 172.5 0.2 1 593 79 79 LYS CA C 54.7 0.2 1 594 79 79 LYS CB C 32.7 0.2 1 595 79 79 LYS CG C 22.3 0.2 1 596 79 79 LYS CD C 26.6 0.2 1 597 79 79 LYS N N 117.9 0.2 1 598 80 80 VAL H H 7.89 0.02 1 599 80 80 VAL HA H 4.26 0.02 1 600 80 80 VAL HB H 1.65 0.02 1 601 80 80 VAL HG1 H 0.54 0.02 1 602 80 80 VAL HG2 H 0.65 0.02 1 603 80 80 VAL C C 170.9 0.2 1 604 80 80 VAL CA C 57.4 0.2 1 605 80 80 VAL CB C 33.7 0.2 1 606 80 80 VAL CG1 C 18.2 0.2 1 607 80 80 VAL CG2 C 19.7 0.2 1 608 80 80 VAL N N 115.6 0.2 1 609 81 81 LYS H H 8.75 0.02 1 610 81 81 LYS HA H 4.32 0.02 1 611 81 81 LYS HB2 H 1.70 0.02 2 612 81 81 LYS HB3 H 1.52 0.02 2 613 81 81 LYS C C 171.3 0.2 1 614 81 81 LYS CA C 52.8 0.2 1 615 81 81 LYS CB C 31.5 0.2 1 616 81 81 LYS CG C 22.0 0.2 1 617 81 81 LYS N N 128.6 0.2 1 618 82 82 VAL H H 8.77 0.02 1 619 82 82 VAL HA H 4.78 0.02 1 620 82 82 VAL HB H 1.85 0.02 1 621 82 82 VAL HG1 H 0.74 0.02 2 622 82 82 VAL HG2 H 0.73 0.02 2 623 82 82 VAL C C 171.7 0.2 1 624 82 82 VAL CA C 59.0 0.2 1 625 82 82 VAL CB C 29.7 0.2 1 626 82 82 VAL CG1 C 19.7 0.2 2 627 82 82 VAL CG2 C 18.8 0.2 2 628 82 82 VAL N N 128.2 0.2 1 629 83 83 LEU H H 8.73 0.02 1 630 83 83 LEU HA H 5.09 0.02 1 631 83 83 LEU HB2 H 1.17 0.02 2 632 83 83 LEU HB3 H 1.07 0.02 2 633 83 83 LEU HG H 0.41 0.02 1 634 83 83 LEU HD2 H 0.66 0.2 2 635 83 83 LEU C C 172.6 0.2 1 636 83 83 LEU CA C 49.8 0.2 1 637 83 83 LEU CB C 46.0 0.2 1 638 83 83 LEU CG C 24.8 0.2 1 639 83 83 LEU CD2 C 21.0 0.2 2 640 83 83 LEU N N 125.7 0.2 1 641 84 84 LYS H H 8.43 0.02 1 642 84 84 LYS HA H 5.08 0.02 1 643 84 84 LYS HB2 H 1.78 0.02 2 644 84 84 LYS HB3 H 1.56 0.02 2 645 84 84 LYS HG2 H 1.31 0.02 2 646 84 84 LYS HG3 H 1.15 0.02 2 647 84 84 LYS C C 171.5 0.2 1 648 84 84 LYS CA C 51.8 0.2 1 649 84 84 LYS CB C 32.8 0.2 1 650 84 84 LYS CG C 21.1 0.2 1 651 84 84 LYS N N 117.6 0.2 1 652 85 85 MET H H 9.05 0.02 1 653 85 85 MET HA H 4.77 0.02 1 654 85 85 MET C C 170.3 0.2 1 655 85 85 MET CA C 52.0 0.2 1 656 85 85 MET N N 121.9 0.2 1 657 86 86 ASN H H 8.73 0.02 1 658 86 86 ASN HA H 3.83 0.02 1 659 86 86 ASN HB2 H 2.50 0.02 2 660 86 86 ASN HB3 H 2.16 0.02 2 661 86 86 ASN HD21 H 7.25 0.02 2 662 86 86 ASN HD22 H 5.48 0.02 2 663 86 86 ASN C C 175.5 0.2 1 664 86 86 ASN CA C 49.4 0.2 1 665 86 86 ASN CB C 35.8 0.2 1 666 86 86 ASN N N 127.9 0.2 1 667 86 86 ASN ND2 N 112.4 0.2 1 668 87 87 ILE H H 8.70 0.02 1 669 87 87 ILE HA H 4.03 0.02 1 670 87 87 ILE HB H 1.97 0.02 1 671 87 87 ILE HG12 H 1.33 0.02 2 672 87 87 ILE HG13 H 1.33 0.02 2 673 87 87 ILE HG2 H 1.03 0.02 1 674 87 87 ILE HD1 H 0.75 0.02 1 675 87 87 ILE C C 173.3 0.2 1 676 87 87 ILE CA C 61.3 0.2 1 677 87 87 ILE CB C 35.2 0.2 1 678 87 87 ILE CG1 C 23.3 0.2 1 679 87 87 ILE CG2 C 17.7 0.2 1 680 87 87 ILE CD1 C 12.4 0.2 1 681 87 87 ILE N N 122.2 0.2 1 682 88 88 ASP H H 7.70 0.02 1 683 88 88 ASP HA H 4.46 0.02 1 684 88 88 ASP HB2 H 2.76 0.02 2 685 88 88 ASP HB3 H 2.61 0.02 2 686 88 88 ASP C C 175.6 0.2 1 687 88 88 ASP CA C 53.7 0.2 1 688 88 88 ASP CB C 37.6 0.2 1 689 88 88 ASP N N 122.2 0.2 1 690 89 89 GLU H H 7.20 0.02 1 691 89 89 GLU HA H 4.06 0.02 1 692 89 89 GLU HB2 H 2.05 0.02 2 693 89 89 GLU HB3 H 1.60 0.02 2 694 89 89 GLU HG2 H 2.12 0.02 2 695 89 89 GLU HG3 H 2.04 0.02 2 696 89 89 GLU C C 173.1 0.2 1 697 89 89 GLU CA C 53.5 0.2 1 698 89 89 GLU CB C 29.4 0.2 1 699 89 89 GLU CG C 33.5 0.2 1 700 89 89 GLU N N 116.4 0.2 1 701 90 90 ASN H H 6.86 0.02 1 702 90 90 ASN HA H 5.11 0.02 1 703 90 90 ASN HB2 H 2.67 0.02 2 704 90 90 ASN HB3 H 2.55 0.02 2 705 90 90 ASN HD21 H 7.95 0.02 2 706 90 90 ASN HD22 H 7.39 0.02 2 707 90 90 ASN C C 166.8 0.2 1 708 90 90 ASN CA C 48.8 0.2 1 709 90 90 ASN CB C 38.6 0.2 1 710 90 90 ASN N N 115.4 0.2 1 711 90 90 ASN ND2 N 121.0 0.2 1 712 91 91 PRO HA H 4.47 0.02 1 713 91 91 PRO HB2 H 1.87 0.02 2 714 91 91 PRO HB3 H 2.25 0.02 2 715 91 91 PRO HG2 H 1.85 0.02 2 716 91 91 PRO HG3 H 1.93 0.02 2 717 91 91 PRO HD2 H 3.24 0.02 2 718 91 91 PRO HD3 H 3.71 0.02 2 719 91 91 PRO C C 177.6 0.2 1 720 91 91 PRO CA C 60.8 0.2 1 721 91 91 PRO CB C 30.1 0.2 1 722 91 91 PRO CG C 24.1 0.2 1 723 91 91 PRO CD C 46.8 0.2 1 724 92 92 LYS H H 9.50 0.02 1 725 92 92 LYS HA H 3.99 0.02 1 726 92 92 LYS HB2 H 1.59 0.02 2 727 92 92 LYS HB3 H 1.59 0.02 2 728 92 92 LYS HG2 H 1.36 0.02 2 729 92 92 LYS HG3 H 1.20 0.02 2 730 92 92 LYS C C 176.2 0.2 1 731 92 92 LYS CA C 57.6 0.2 1 732 92 92 LYS CB C 29.9 0.2 1 733 92 92 LYS CG C 22.3 0.2 1 734 92 92 LYS CD C 26.6 0.2 1 735 92 92 LYS N N 123.2 0.2 1 736 93 93 THR H H 9.48 0.02 1 737 93 93 THR HA H 3.76 0.02 1 738 93 93 THR HB H 3.95 0.02 1 739 93 93 THR HG2 H 0.13 0.02 1 740 93 93 THR C C 175.4 0.2 1 741 93 93 THR CA C 66.5 0.2 1 742 93 93 THR CB C 62.9 0.2 1 743 93 93 THR CG2 C 16.9 0.2 1 744 93 93 THR N N 119.7 0.2 1 745 94 94 PRO HA H 3.80 0.02 1 746 94 94 PRO HB2 H 1.73 0.02 2 747 94 94 PRO HB3 H 1.86 0.02 2 748 94 94 PRO HD2 H 3.55 0.02 2 749 94 94 PRO HD3 H 3.92 0.02 2 750 94 94 PRO CA C 63.3 0.2 1 751 94 94 PRO CB C 27.3 0.2 1 752 94 94 PRO CD C 48.7 0.2 1 753 95 95 SER H H 6.65 0.02 1 754 95 95 SER HA H 4.19 0.02 1 755 95 95 SER HB2 H 3.90 0.02 2 756 95 95 SER HB3 H 3.90 0.02 2 757 95 95 SER C C 174.9 0.2 1 758 95 95 SER CA C 58.4 0.2 1 759 95 95 SER CB C 60.1 0.2 1 760 95 95 SER N N 110.5 0.2 1 761 96 96 GLU H H 7.96 0.02 1 762 96 96 GLU HA H 3.78 0.02 1 763 96 96 GLU HB2 H 1.94 0.02 2 764 96 96 GLU HB3 H 1.65 0.02 2 765 96 96 GLU HG2 H 1.94 0.02 2 766 96 96 GLU HG3 H 1.77 0.02 2 767 96 96 GLU C C 175.3 0.2 1 768 96 96 GLU CA C 56.1 0.2 1 769 96 96 GLU CB C 26.5 0.2 1 770 96 96 GLU CG C 32.9 0.2 1 771 96 96 GLU N N 123.6 0.2 1 772 97 97 TYR H H 7.28 0.02 1 773 97 97 TYR HA H 4.29 0.02 1 774 97 97 TYR HB2 H 2.14 0.02 2 775 97 97 TYR HB3 H 2.14 0.02 2 776 97 97 TYR HD1 H 7.15 0.02 3 777 97 97 TYR HD2 H 7.15 0.02 3 778 97 97 TYR HE1 H 6.74 0.02 3 779 97 97 TYR C C 172.4 0.2 1 780 97 97 TYR CA C 56.2 0.2 1 781 97 97 TYR CB C 35.7 0.2 1 782 97 97 TYR CD1 C 130.1 0.2 3 783 97 97 TYR CD2 C 130.1 0.2 3 784 97 97 TYR CE1 C 115.4 0.2 3 785 97 97 TYR CE2 C 115.4 0.2 3 786 97 97 TYR N N 113.4 0.2 1 787 98 98 GLY H H 7.39 0.02 1 788 98 98 GLY HA2 H 3.70 0.02 2 789 98 98 GLY HA3 H 3.70 0.02 2 790 98 98 GLY C C 172.1 0.2 1 791 98 98 GLY CA C 44.4 0.2 1 792 98 98 GLY N N 108.6 0.2 1 793 99 99 ILE H H 7.97 0.02 1 794 99 99 ILE HA H 3.75 0.02 1 795 99 99 ILE HB H 1.46 0.02 1 796 99 99 ILE HG12 H 0.80 0.02 2 797 99 99 ILE HG13 H 0.43 0.02 2 798 99 99 ILE HG2 H 0.48 0.02 1 799 99 99 ILE HD1 H -0.03 0.02 1 800 99 99 ILE C C 173.3 0.2 1 801 99 99 ILE CA C 58.2 0.2 1 802 99 99 ILE CB C 32.7 0.2 1 803 99 99 ILE CG1 C 24.7 0.2 1 804 99 99 ILE CG2 C 14.0 0.2 1 805 99 99 ILE CD1 C 8.5 0.2 1 806 99 99 ILE N N 119.7 0.2 1 807 100 100 ARG H H 8.39 0.02 1 808 100 100 ARG HA H 4.35 0.02 1 809 100 100 ARG HB2 H 1.82 0.02 2 810 100 100 ARG HB3 H 1.60 0.02 2 811 100 100 ARG HG2 H 1.44 0.02 2 812 100 100 ARG HG3 H 1.44 0.02 2 813 100 100 ARG HD2 H 3.04 0.02 2 814 100 100 ARG HD3 H 3.04 0.02 2 815 100 100 ARG C C 172.6 0.2 1 816 100 100 ARG CA C 52.9 0.2 1 817 100 100 ARG CB C 29.3 0.2 1 818 100 100 ARG CG C 24.2 0.2 1 819 100 100 ARG CD C 40.3 0.2 1 820 100 100 ARG N N 127.5 0.2 1 821 101 101 SER H H 7.72 0.02 1 822 101 101 SER HA H 4.58 0.02 1 823 101 101 SER HB2 H 3.60 0.02 2 824 101 101 SER HB3 H 3.60 0.02 2 825 101 101 SER C C 169.1 0.2 1 826 101 101 SER CA C 54.6 0.2 1 827 101 101 SER CB C 62.2 0.2 1 828 101 101 SER N N 114.8 0.2 1 829 102 102 ILE H H 8.23 0.02 1 830 102 102 ILE HA H 4.77 0.02 1 831 102 102 ILE HB H 1.59 0.02 1 832 102 102 ILE HG12 H 1.41 0.02 2 833 102 102 ILE HG13 H 0.97 0.02 2 834 102 102 ILE HG2 H 0.65 0.02 1 835 102 102 ILE HD1 H 0.23 0.02 1 836 102 102 ILE C C 178.2 0.2 1 837 102 102 ILE CA C 55.1 0.2 1 838 102 102 ILE CB C 38.1 0.2 1 839 102 102 ILE CG1 C 22.0 0.2 1 840 102 102 ILE CG2 C 17.0 0.2 1 841 102 102 ILE CD1 C 13.0 0.2 1 842 102 102 ILE N N 115.9 0.2 1 843 103 103 PRO HA H 4.76 0.02 1 844 103 103 PRO HB2 H 1.80 0.02 2 845 103 103 PRO HB3 H 2.66 0.02 2 846 103 103 PRO HG2 H 1.55 0.02 2 847 103 103 PRO HG3 H 1.64 0.02 2 848 103 103 PRO HD2 H 3.44 0.02 2 849 103 103 PRO HD3 H 3.52 0.02 2 850 103 103 PRO C C 174.2 0.2 1 851 103 103 PRO CA C 60.5 0.2 1 852 103 103 PRO CB C 32.5 0.2 1 853 103 103 PRO CG C 22.2 0.2 1 854 103 103 PRO CD C 48.1 0.2 1 855 104 104 THR H H 7.94 0.02 1 856 104 104 THR HA H 4.89 0.02 1 857 104 104 THR HB H 3.88 0.02 1 858 104 104 THR HG2 H 1.08 0.02 1 859 104 104 THR C C 169.1 0.2 1 860 104 104 THR CA C 61.4 0.2 1 861 104 104 THR CB C 70.4 0.2 1 862 104 104 THR CG2 C 20.1 0.2 1 863 104 104 THR N N 119.9 0.2 1 864 105 105 ILE H H 9.32 0.02 1 865 105 105 ILE HA H 5.39 0.02 1 866 105 105 ILE HB H 1.59 0.02 1 867 105 105 ILE HG12 H 1.60 0.02 2 868 105 105 ILE HG13 H 0.90 0.02 2 869 105 105 ILE HG2 H 1.00 0.02 1 870 105 105 ILE HD1 H 0.73 0.02 1 871 105 105 ILE C C 171.8 0.2 1 872 105 105 ILE CA C 57.0 0.2 1 873 105 105 ILE CB C 37.6 0.2 1 874 105 105 ILE CG1 C 25.4 0.2 1 875 105 105 ILE CG2 C 16.9 0.2 1 876 105 105 ILE CD1 C 12.2 0.2 1 877 105 105 ILE N N 127.4 0.2 1 878 106 106 MET H H 9.26 0.02 1 879 106 106 MET HA H 5.33 0.02 1 880 106 106 MET HB2 H 2.00 0.02 2 881 106 106 MET HB3 H 1.91 0.02 2 882 106 106 MET HG2 H 2.37 0.02 2 883 106 106 MET HG3 H 2.25 0.02 2 884 106 106 MET C C 170.9 0.2 1 885 106 106 MET CA C 52.3 0.2 1 886 106 106 MET CB C 36.8 0.2 1 887 106 106 MET CG C 29.5 0.2 1 888 106 106 MET N N 126.4 0.2 1 889 107 107 LEU H H 8.37 0.02 1 890 107 107 LEU HA H 5.32 0.02 1 891 107 107 LEU HB2 H 1.33 0.02 2 892 107 107 LEU HB3 H 1.04 0.02 2 893 107 107 LEU HG H 1.03 0.02 1 894 107 107 LEU HD1 H -0.02 0.02 1 895 107 107 LEU HD2 H 0.27 0.02 1 896 107 107 LEU C C 172.4 0.2 1 897 107 107 LEU CA C 50.3 0.2 1 898 107 107 LEU CB C 42.6 0.2 1 899 107 107 LEU CG C 24.4 0.2 1 900 107 107 LEU CD1 C 21.1 0.2 1 901 107 107 LEU CD2 C 21.7 0.2 1 902 107 107 LEU N N 124.3 0.02 1 903 108 108 PHE H H 9.67 0.02 1 904 108 108 PHE HA H 5.06 0.02 1 905 108 108 PHE HB2 H 2.51 0.02 2 906 108 108 PHE HB3 H 2.65 0.02 2 907 108 108 PHE HD1 H 6.64 0.02 3 908 108 108 PHE HD2 H 6.64 0.02 3 909 108 108 PHE C C 172.1 0.2 1 910 108 108 PHE CA C 53.9 0.2 1 911 108 108 PHE CB C 40.3 0.2 1 912 108 108 PHE CD1 C 129.1 0.2 3 913 108 108 PHE CD2 C 129.1 0.2 3 914 108 108 PHE N N 123.9 0.2 1 915 109 109 LYS H H 8.65 0.02 1 916 109 109 LYS HA H 5.06 0.02 1 917 109 109 LYS HB2 H 1.59 0.02 2 918 109 109 LYS HB3 H 1.49 0.02 2 919 109 109 LYS HG2 H 1.23 0.02 2 920 109 109 LYS HG3 H 1.23 0.02 2 921 109 109 LYS C C 173.2 0.2 1 922 109 109 LYS CA C 53.9 0.2 1 923 109 109 LYS CB C 33.8 0.2 1 924 109 109 LYS CG C 22.8 0.2 1 925 109 109 LYS CD C 27.2 0.2 1 926 109 109 LYS N N 118.5 0.2 1 927 110 110 ASN H H 9.21 0.02 1 928 110 110 ASN HA H 4.51 0.02 1 929 110 110 ASN HB2 H 3.03 0.02 2 930 110 110 ASN HB3 H 2.72 0.02 2 931 110 110 ASN HD21 H 7.59 0.02 2 932 110 110 ASN HD22 H 6.90 0.02 2 933 110 110 ASN C C 172.6 0.2 1 934 110 110 ASN CA C 51.7 0.2 1 935 110 110 ASN CB C 34.8 0.2 1 936 110 110 ASN N N 125.1 0.2 1 937 110 110 ASN ND2 N 112.1 0.2 1 938 111 111 GLY H H 9.17 0.02 1 939 111 111 GLY HA2 H 4.19 0.02 2 940 111 111 GLY HA3 H 3.73 0.02 2 941 111 111 GLY C C 170.7 0.2 1 942 111 111 GLY CA C 43.4 0.2 1 943 111 111 GLY N N 104.3 0.2 1 944 112 112 GLU H H 7.75 0.02 1 945 112 112 GLU HA H 4.77 0.02 1 946 112 112 GLU HB2 H 2.01 0.02 2 947 112 112 GLU HB3 H 1.87 0.02 2 948 112 112 GLU HG2 H 2.23 0.02 2 949 112 112 GLU HG3 H 2.23 0.02 2 950 112 112 GLU C C 172.4 0.2 1 951 112 112 GLU CA C 51.6 0.2 1 952 112 112 GLU CB C 30.5 0.2 1 953 112 112 GLU CG C 33.1 0.2 1 954 112 112 GLU N N 118.4 0.2 1 955 113 113 GLN H H 8.98 0.02 1 956 113 113 GLN HA H 3.44 0.02 1 957 113 113 GLN HB2 H 1.87 0.02 2 958 113 113 GLN HB3 H 1.67 0.02 2 959 113 113 GLN HG2 H 1.84 0.02 2 960 113 113 GLN HG3 H 2.08 0.02 2 961 113 113 GLN HE21 H 6.95 0.02 2 962 113 113 GLN HE22 H 6.92 0.02 2 963 113 113 GLN C C 172.5 0.2 1 964 113 113 GLN CA C 53.7 0.2 1 965 113 113 GLN CB C 25.8 0.2 1 966 113 113 GLN CG C 30.4 0.2 1 967 113 113 GLN N N 123.9 0.2 1 968 113 113 GLN NE2 N 110.2 0.2 1 969 114 114 LYS H H 9.12 0.02 1 970 114 114 LYS HA H 4.46 0.02 1 971 114 114 LYS HB2 H 1.63 0.02 2 972 114 114 LYS HB3 H 1.35 0.02 2 973 114 114 LYS HG2 H 1.39 0.02 2 974 114 114 LYS HG3 H 1.16 0.02 2 975 114 114 LYS HD2 H 1.58 0.02 2 976 114 114 LYS HD3 H 1.58 0.02 2 977 114 114 LYS HE2 H 2.90 0.02 2 978 114 114 LYS HE3 H 2.90 0.02 2 979 114 114 LYS C C 173.0 0.2 1 980 114 114 LYS CA C 52.4 0.2 1 981 114 114 LYS CB C 30.4 0.2 1 982 114 114 LYS CG C 21.4 0.2 1 983 114 114 LYS CD C 24.8 0.2 1 984 114 114 LYS N N 125.6 0.2 1 985 115 115 ASP H H 7.39 0.02 1 986 115 115 ASP HA H 4.97 0.02 1 987 115 115 ASP HB2 H 2.98 0.02 2 988 115 115 ASP HB3 H 2.50 0.02 2 989 115 115 ASP C C 171.6 0.2 1 990 115 115 ASP CA C 51.0 0.2 1 991 115 115 ASP CB C 40.7 0.2 1 992 115 115 ASP N N 113.3 0.2 1 993 116 116 THR H H 8.64 0.02 1 994 116 116 THR HA H 5.28 0.02 1 995 116 116 THR HB H 3.73 0.02 1 996 116 116 THR HG2 H 1.04 0.02 1 997 116 116 THR C C 170.3 0.2 1 998 116 116 THR CA C 59.1 0.2 1 999 116 116 THR CB C 70.3 0.2 1 1000 116 116 THR CG2 C 20.3 0.2 1 1001 116 116 THR N N 116.1 0.2 1 1002 117 117 LYS H H 9.12 0.02 1 1003 117 117 LYS HA H 4.29 0.02 1 1004 117 117 LYS HB2 H 0.92 0.02 2 1005 117 117 LYS HB3 H 0.66 0.02 2 1006 117 117 LYS HG2 H -0.16 0.02 2 1007 117 117 LYS HG3 H -0.16 0.02 2 1008 117 117 LYS HD2 H 0.89 0.02 2 1009 117 117 LYS HD3 H 0.44 0.02 2 1010 117 117 LYS HE2 H 1.72 0.02 2 1011 117 117 LYS HE3 H 1.30 0.02 2 1012 117 117 LYS C C 172.0 0.2 1 1013 117 117 LYS CA C 51.5 0.2 1 1014 117 117 LYS CB C 32.8 0.2 1 1015 117 117 LYS CG C 20.4 0.2 1 1016 117 117 LYS CD C 25.2 0.2 1 1017 117 117 LYS CE C 38.1 0.2 1 1018 117 117 LYS N N 124.6 0.2 1 1019 118 118 ILE H H 8.45 0.02 1 1020 118 118 ILE HA H 4.55 0.02 1 1021 118 118 ILE HB H 1.59 0.02 1 1022 118 118 ILE HG12 H 1.27 0.02 2 1023 118 118 ILE HG13 H 1.03 0.02 2 1024 118 118 ILE HG2 H 0.72 0.02 1 1025 118 118 ILE HD1 H 0.71 0.02 1 1026 118 118 ILE C C 174.0 0.2 1 1027 118 118 ILE CA C 57.7 0.2 1 1028 118 118 ILE CB C 37.6 0.2 1 1029 118 118 ILE CG1 C 24.4 0.2 1 1030 118 118 ILE CG2 C 15.0 0.2 1 1031 118 118 ILE CD1 C 10.8 0.2 1 1032 118 118 ILE N N 122.8 0.2 1 1033 119 119 GLY H H 8.09 0.02 1 1034 119 119 GLY HA2 H 4.22 0.02 2 1035 119 119 GLY HA3 H 3.48 0.02 2 1036 119 119 GLY C C 170.2 0.2 1 1037 119 119 GLY CA C 41.1 0.2 1 1038 119 119 GLY N N 111.8 0.2 1 1039 120 120 LEU H H 8.29 0.02 1 1040 120 120 LEU HA H 3.72 0.02 1 1041 120 120 LEU HB2 H 1.56 0.02 2 1042 120 120 LEU HB3 H 1.32 0.02 2 1043 120 120 LEU HD1 H 0.81 0.02 2 1044 120 120 LEU HD2 H 0.83 0.02 2 1045 120 120 LEU C C 173.1 0.2 1 1046 120 120 LEU CA C 54.0 0.2 1 1047 120 120 LEU CB C 39.4 0.2 1 1048 120 120 LEU CG C 24.3 0.2 1 1049 120 120 LEU CD1 C 21.6 0.2 2 1050 120 120 LEU CD2 C 22.7 0.2 2 1051 120 120 LEU N N 118.5 0.2 1 1052 121 121 GLN H H 6.27 0.02 1 1053 121 121 GLN HA H 4.40 0.02 1 1054 121 121 GLN HB2 H 2.03 0.02 2 1055 121 121 GLN HB3 H 1.12 0.02 2 1056 121 121 GLN HG2 H 2.33 0.02 2 1057 121 121 GLN HG3 H 1.63 0.02 2 1058 121 121 GLN HE21 H 6.46 0.02 2 1059 121 121 GLN HE22 H 6.39 0.02 2 1060 121 121 GLN C C 171.5 0.2 1 1061 121 121 GLN CA C 49.9 0.2 1 1062 121 121 GLN CB C 29.8 0.2 1 1063 121 121 GLN CG C 29.4 0.2 1 1064 121 121 GLN N N 120.1 0.2 1 1065 121 121 GLN NE2 N 112.9 0.2 1 1066 122 122 GLN H H 8.15 0.02 1 1067 122 122 GLN HA H 4.26 0.02 1 1068 122 122 GLN HB2 H 2.23 0.02 2 1069 122 122 GLN HB3 H 1.87 0.02 2 1070 122 122 GLN HG2 H 2.37 0.02 2 1071 122 122 GLN HG3 H 2.33 0.02 2 1072 122 122 GLN HE21 H 7.51 0.02 2 1073 122 122 GLN HE22 H 6.80 0.02 2 1074 122 122 GLN C C 173.9 0.2 1 1075 122 122 GLN CA C 51.9 0.2 1 1076 122 122 GLN CB C 27.2 0.2 1 1077 122 122 GLN CG C 31.5 0.2 1 1078 122 122 GLN N N 117.1 0.2 1 1079 122 122 GLN NE2 N 112.8 0.2 1 1080 123 123 LYS H H 9.02 0.02 1 1081 123 123 LYS HA H 3.52 0.02 1 1082 123 123 LYS HB2 H 1.77 0.02 2 1083 123 123 LYS HB3 H 1.77 0.02 2 1084 123 123 LYS C C 175.1 0.2 1 1085 123 123 LYS CA C 58.5 0.2 1 1086 123 123 LYS CB C 29.8 0.2 1 1087 123 123 LYS CG C 22.4 0.2 1 1088 123 123 LYS CD C 26.7 0.2 1 1089 123 123 LYS N N 122.3 0.2 1 1090 124 124 ASN H H 8.85 0.02 1 1091 124 124 ASN HA H 4.26 0.02 1 1092 124 124 ASN HB2 H 2.75 0.02 2 1093 124 124 ASN HB3 H 2.75 0.02 2 1094 124 124 ASN HD21 H 7.55 0.02 2 1095 124 124 ASN HD22 H 6.77 0.02 2 1096 124 124 ASN C C 175.0 0.2 1 1097 124 124 ASN CA C 53.9 0.2 1 1098 124 124 ASN CB C 34.0 0.2 1 1099 124 124 ASN N N 115.0 0.2 1 1100 124 124 ASN ND2 N 111.9 0.2 1 1101 125 125 SER H H 7.14 0.02 1 1102 125 125 SER HA H 4.24 0.02 1 1103 125 125 SER HB2 H 3.90 0.02 2 1104 125 125 SER HB3 H 3.90 0.02 2 1105 125 125 SER C C 174.9 0.2 1 1106 125 125 SER CA C 58.1 0.2 1 1107 125 125 SER CB C 60.0 0.2 1 1108 125 125 SER N N 115.4 0.2 1 1109 126 126 LEU H H 7.93 0.02 1 1110 126 126 LEU HA H 4.23 0.02 1 1111 126 126 LEU HB2 H 1.85 0.02 2 1112 126 126 LEU HB3 H 1.27 0.02 2 1113 126 126 LEU HG H 1.57 0.02 1 1114 126 126 LEU HD1 H 0.59 0.02 1 1115 126 126 LEU HD2 H 0.62 0.02 1 1116 126 126 LEU C C 175.8 0.2 1 1117 126 126 LEU CA C 55.4 0.2 1 1118 126 126 LEU CB C 39.8 0.2 1 1119 126 126 LEU CG C 23.9 0.2 1 1120 126 126 LEU CD1 C 22.8 0.2 1 1121 126 126 LEU CD2 C 21.6 0.2 1 1122 126 126 LEU N N 122.9 0.2 1 1123 127 127 LEU H H 8.37 0.02 1 1124 127 127 LEU HA H 4.24 0.02 1 1125 127 127 LEU HB2 H 1.73 0.02 2 1126 127 127 LEU HB3 H 1.47 0.02 2 1127 127 127 LEU HD2 H 0.77 0.02 2 1128 127 127 LEU C C 175.9 0.2 1 1129 127 127 LEU CA C 55.6 0.2 1 1130 127 127 LEU CB C 39.1 0.2 1 1131 127 127 LEU CG C 24.1 0.2 1 1132 127 127 LEU CD1 C 22.8 0.2 2 1133 127 127 LEU CD2 C 21.2 0.2 2 1134 127 127 LEU N N 119.0 0.2 1 1135 128 128 ASP H H 7.87 0.02 1 1136 128 128 ASP HA H 4.30 0.02 1 1137 128 128 ASP HB2 H 2.71 0.02 2 1138 128 128 ASP HB3 H 2.59 0.02 2 1139 128 128 ASP C C 175.0 0.2 1 1140 128 128 ASP CA C 54.8 0.2 1 1141 128 128 ASP CB C 38.5 0.2 1 1142 128 128 ASP N N 118.7 0.2 1 1143 129 129 TRP H H 7.71 0.02 1 1144 129 129 TRP HA H 4.32 0.02 1 1145 129 129 TRP HB2 H 3.17 0.02 2 1146 129 129 TRP HB3 H 3.57 0.02 2 1147 129 129 TRP HD1 H 7.14 0.02 1 1148 129 129 TRP HE1 H 10.57 0.02 1 1149 129 129 TRP HZ2 H 6.75 0.02 1 1150 129 129 TRP C C 176.2 0.2 1 1151 129 129 TRP CA C 57.3 0.2 1 1152 129 129 TRP CB C 25.2 0.2 1 1153 129 129 TRP CD1 C 124.1 0.2 1 1154 129 129 TRP CZ2 C 111.0 0.2 1 1155 129 129 TRP N N 119.9 0.2 1 1156 129 129 TRP NE1 N 131.8 0.2 1 1157 130 130 ILE H H 8.63 0.02 1 1158 130 130 ILE HA H 2.80 0.02 1 1159 130 130 ILE HB H 1.70 0.02 1 1160 130 130 ILE HG12 H 1.69 0.02 2 1161 130 130 ILE HG13 H 0.74 0.02 2 1162 130 130 ILE HG2 H 0.58 0.02 1 1163 130 130 ILE HD1 H 0.53 0.02 1 1164 130 130 ILE C C 175.0 0.2 1 1165 130 130 ILE CA C 62.2 0.2 1 1166 130 130 ILE CB C 35.3 0.2 1 1167 130 130 ILE CG1 C 26.5 0.2 1 1168 130 130 ILE CG2 C 15.3 0.2 1 1169 130 130 ILE CD1 C 11.6 0.2 1 1170 130 130 ILE N N 121.3 0.2 1 1171 131 131 ASN H H 8.12 0.02 1 1172 131 131 ASN HA H 4.27 0.02 1 1173 131 131 ASN HB2 H 2.80 0.02 2 1174 131 131 ASN HB3 H 2.60 0.02 2 1175 131 131 ASN HD21 H 7.37 0.02 2 1176 131 131 ASN HD22 H 6.55 0.02 2 1177 131 131 ASN C C 175.0 0.2 1 1178 131 131 ASN CA C 53.2 0.2 1 1179 131 131 ASN CB C 35.6 0.2 1 1180 131 131 ASN N N 115.4 0.2 1 1181 131 131 ASN ND2 N 111.1 0.2 1 1182 132 132 LYS H H 7.57 0.02 1 1183 132 132 LYS HA H 4.19 0.02 1 1184 132 132 LYS HB2 H 1.82 0.02 2 1185 132 132 LYS HB3 H 1.82 0.02 2 1186 132 132 LYS HG2 H 1.46 0.02 2 1187 132 132 LYS HG3 H 1.46 0.02 2 1188 132 132 LYS C C 175.1 0.2 1 1189 132 132 LYS CA C 54.7 0.2 1 1190 132 132 LYS CB C 30.3 0.2 1 1191 132 132 LYS CG C 22.7 0.2 1 1192 132 132 LYS CD C 26.3 0.2 1 1193 132 132 LYS CE C 39.5 0.2 1 1194 132 132 LYS N N 116.4 0.2 1 1195 133 133 SER H H 7.45 0.02 1 1196 133 133 SER HA H 4.29 0.02 1 1197 133 133 SER HB2 H 3.28 0.02 2 1198 133 133 SER HB3 H 3.13 0.02 2 1199 133 133 SER C C 170.3 0.2 1 1200 133 133 SER CA C 57.6 0.2 1 1201 133 133 SER CB C 62.4 0.2 1 1202 133 133 SER N N 114.5 0.2 1 1203 134 134 ILE H H 6.99 0.02 1 1204 134 134 ILE HA H 3.94 0.02 1 1205 134 134 ILE HB H 1.93 0.02 1 1206 134 134 ILE HG2 H 0.61 0.2 1 1207 134 134 ILE HD1 H 0.58 0.02 1 1208 134 134 ILE C C 177.5 0.2 1 1209 134 134 ILE CA C 60.1 0.2 1 1210 134 134 ILE CB C 36.7 0.2 1 1211 134 134 ILE CG2 C 16.0 0.2 1 1212 134 134 ILE CD1 C 11.3 0.2 1 1213 134 134 ILE N N 119.8 0.2 1 stop_ save_