data_19413 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; KpDsbA ; _BMRB_accession_number 19413 _BMRB_flat_file_name bmr19413.str _Entry_type original _Submission_date 2013-08-03 _Accession_date 2013-08-03 _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 Kurth Fabian . . 2 Rimmer Kieran . . 3 Premkumar Lakshmanane . . 4 Mohanty Biswaranjan . . 5 Duprez Wilko . . 6 Halili Maria A. . 7 Shouldice Stephen R. . 8 Heras Begona . . 9 Fairlie David P. . 10 Scanlon Martin J. . 11 Martin Jennifer L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1016 "13C chemical shifts" 596 "15N chemical shifts" 185 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19414 'PaDsbA complex form' 19417 'PaDsbA apo form' stop_ _Original_release_date 2013-12-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24244651 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kurth Fabian . . 2 Rimmer Kieran . . 3 Premkumar Lakshmanane . . 4 Mohanty Biswaranjan . . 5 Duprez Wilko . . 6 Halili Maria A. . 7 Shouldice Stephen R. . 8 Heras Begona A. . 9 Fairlie David P. . 10 Scanlon Martin J. . 11 Martin Jennifer L. . stop_ _Journal_abbreviation 'PLOS One' _Journal_volume 8 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e80210 _Page_last e80210 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KpDsbA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KpDsbA $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 21164.180 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 190 _Mol_residue_sequence ; SNAQITDGKQYITLDKPIAG EPQVLEFFSFYCPHCYQFEE VLHVSDNVRQKLPEGTKMTK YHVEFLGPLGKDLTQAWAVA IALGVEDKITAPMFEAVQKT QTVQSVADIRKVFVDAGVKG EDYDAAWNSFVVKSLVAQQE KAAADLQLQGVPAMYVNGKY QLNPQGMDTSNMDVFVAQYA DTVKQLVEKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 SER 2 0 ASN 3 1 ALA 4 2 GLN 5 3 ILE 6 4 THR 7 5 ASP 8 6 GLY 9 7 LYS 10 8 GLN 11 9 TYR 12 10 ILE 13 11 THR 14 12 LEU 15 13 ASP 16 14 LYS 17 15 PRO 18 16 ILE 19 17 ALA 20 18 GLY 21 19 GLU 22 20 PRO 23 21 GLN 24 22 VAL 25 23 LEU 26 24 GLU 27 25 PHE 28 26 PHE 29 27 SER 30 28 PHE 31 29 TYR 32 30 CYS 33 31 PRO 34 32 HIS 35 33 CYS 36 34 TYR 37 35 GLN 38 36 PHE 39 37 GLU 40 38 GLU 41 39 VAL 42 40 LEU 43 41 HIS 44 42 VAL 45 43 SER 46 44 ASP 47 45 ASN 48 46 VAL 49 47 ARG 50 48 GLN 51 49 LYS 52 50 LEU 53 51 PRO 54 52 GLU 55 53 GLY 56 54 THR 57 55 LYS 58 56 MET 59 57 THR 60 58 LYS 61 59 TYR 62 60 HIS 63 61 VAL 64 62 GLU 65 63 PHE 66 64 LEU 67 65 GLY 68 66 PRO 69 67 LEU 70 68 GLY 71 69 LYS 72 70 ASP 73 71 LEU 74 72 THR 75 73 GLN 76 74 ALA 77 75 TRP 78 76 ALA 79 77 VAL 80 78 ALA 81 79 ILE 82 80 ALA 83 81 LEU 84 82 GLY 85 83 VAL 86 84 GLU 87 85 ASP 88 86 LYS 89 87 ILE 90 88 THR 91 89 ALA 92 90 PRO 93 91 MET 94 92 PHE 95 93 GLU 96 94 ALA 97 95 VAL 98 96 GLN 99 97 LYS 100 98 THR 101 99 GLN 102 100 THR 103 101 VAL 104 102 GLN 105 103 SER 106 104 VAL 107 105 ALA 108 106 ASP 109 107 ILE 110 108 ARG 111 109 LYS 112 110 VAL 113 111 PHE 114 112 VAL 115 113 ASP 116 114 ALA 117 115 GLY 118 116 VAL 119 117 LYS 120 118 GLY 121 119 GLU 122 120 ASP 123 121 TYR 124 122 ASP 125 123 ALA 126 124 ALA 127 125 TRP 128 126 ASN 129 127 SER 130 128 PHE 131 129 VAL 132 130 VAL 133 131 LYS 134 132 SER 135 133 LEU 136 134 VAL 137 135 ALA 138 136 GLN 139 137 GLN 140 138 GLU 141 139 LYS 142 140 ALA 143 141 ALA 144 142 ALA 145 143 ASP 146 144 LEU 147 145 GLN 148 146 LEU 149 147 GLN 150 148 GLY 151 149 VAL 152 150 PRO 153 151 ALA 154 152 MET 155 153 TYR 156 154 VAL 157 155 ASN 158 156 GLY 159 157 LYS 160 158 TYR 161 159 GLN 162 160 LEU 163 161 ASN 164 162 PRO 165 163 GLN 166 164 GLY 167 165 MET 168 166 ASP 169 167 THR 170 168 SER 171 169 ASN 172 170 MET 173 171 ASP 174 172 VAL 175 173 PHE 176 174 VAL 177 175 ALA 178 176 GLN 179 177 TYR 180 178 ALA 181 179 ASP 182 180 THR 183 181 VAL 184 182 LYS 185 183 GLN 186 184 LEU 187 185 VAL 188 186 GLU 189 187 LYS 190 188 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2MBS "Nmr Solution Structure Of Oxidized Kpdsba" 100.00 190 100.00 100.00 3.73e-136 PDB 4MCU "Crystal Structure Of Disulfide Oxidoreductase From Klebsiella Pneumoniae In Reduced State" 100.00 190 100.00 100.00 3.73e-136 DBJ BAH60942 "periplasmic protein disulfide isomerase I [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 207 98.95 98.95 2.48e-134 DBJ BAS37964 "thiol:disulfide interchange protein DsbA [Klebsiella pneumoniae]" 100.00 207 99.47 99.47 4.40e-135 EMBL CCI74364 "dsbA [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" 100.00 207 98.95 98.95 2.48e-134 EMBL CCM84681 "Periplasmic thiol:disulfide interchange protein DsbA [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" 100.00 207 98.95 98.95 2.48e-134 EMBL CCM90112 "Periplasmic thiol:disulfide interchange protein DsbA [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" 100.00 207 98.95 98.95 2.48e-134 EMBL CCM96339 "Periplasmic thiol:disulfide interchange protein DsbA [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" 100.00 207 98.95 98.95 2.48e-134 EMBL CCN32282 "thiol:disulfide interchange protein DsbA [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" 100.00 207 98.95 98.95 2.48e-134 GB ABR79549 "periplasmic protein disulfide isomerase I [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" 100.00 207 98.95 98.95 2.48e-134 GB ACI08793 "thiol:disulfide interchange protein DsbA [Klebsiella pneumoniae 342]" 100.00 207 99.47 99.47 4.40e-135 GB ADC60925 "DSBA oxidoreductase [Klebsiella variicola At-22]" 100.00 207 99.47 99.47 4.40e-135 GB AEK00649 "periplasmic protein disulfide isomerase I [Klebsiella pneumoniae KCTC 2242]" 100.00 207 98.95 98.95 2.48e-134 GB AEW58717 "periplasmic protein disulfide isomerase I [Klebsiella pneumoniae subsp. pneumoniae HS11286]" 100.00 207 98.95 98.95 2.48e-134 REF WP_004146224 "MULTISPECIES: thiol-disulfide isomerase [Enterobacteriaceae]" 100.00 207 98.95 98.95 2.48e-134 REF WP_008807917 "MULTISPECIES: thiol-disulfide isomerase [Enterobacteriaceae]" 100.00 207 99.47 99.47 4.40e-135 REF WP_009309719 "thiol-disulfide isomerase [Klebsiella sp. 4_1_44FAA]" 99.47 213 98.94 98.94 1.37e-133 REF WP_009484253 "thiol:disulfide interchange protein DsbA, partial [Klebsiella sp. MS 92-3]" 91.58 191 98.85 98.85 7.05e-123 REF WP_016531304 "periplasmic protein disulfide isomerase I [Klebsiella pneumoniae]" 100.00 207 98.42 98.95 1.22e-133 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Klebsiella pneumoniae' 573 Bacteria . Klebsiella pneumoniae 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 'recombinant technology' . Escherichia coli Rosetta-2 pMCSG-KpDsbA 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 $entity 1.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' EDTA 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 6.5 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 internal 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HBHA(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 KpDsbA _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 0 2 ASN HA H 4.771 0.020 1 2 0 2 ASN HB2 H 2.856 0.020 2 3 0 2 ASN HB3 H 2.747 0.020 2 4 0 2 ASN CA C 53.288 0.200 1 5 0 2 ASN CB C 38.921 0.200 1 6 1 3 ALA H H 8.441 0.020 1 7 1 3 ALA HA H 4.319 0.020 1 8 1 3 ALA HB H 1.352 0.020 1 9 1 3 ALA CA C 52.033 0.200 1 10 1 3 ALA CB C 19.124 0.200 1 11 1 3 ALA N N 125.275 0.200 1 12 2 4 GLN H H 8.334 0.020 1 13 2 4 GLN HA H 4.479 0.020 1 14 2 4 GLN HB2 H 2.062 0.020 2 15 2 4 GLN HB3 H 2.002 0.020 2 16 2 4 GLN CA C 55.413 0.200 1 17 2 4 GLN CB C 29.494 0.200 1 18 2 4 GLN N N 121.12 0.200 1 19 3 5 ILE H H 8.197 0.020 1 20 3 5 ILE HA H 4.411 0.020 1 21 3 5 ILE HB H 1.825 0.020 1 22 3 5 ILE HG12 H 1.169 0.020 2 23 3 5 ILE HG13 H 1.481 0.020 2 24 3 5 ILE HG2 H 0.884 0.020 1 25 3 5 ILE HD1 H 0.578 0.020 1 26 3 5 ILE CA C 60.793 0.200 1 27 3 5 ILE CB C 39.691 0.200 1 28 3 5 ILE CG1 C 24.888 0.200 1 29 3 5 ILE CG2 C 18.794 0.200 1 30 3 5 ILE CD1 C 14.435 0.200 1 31 3 5 ILE N N 120.38 0.200 1 32 4 6 THR H H 9.119 0.020 1 33 4 6 THR HA H 4.566 0.020 1 34 4 6 THR HB H 3.929 0.020 1 35 4 6 THR HG2 H 1.236 0.020 1 36 4 6 THR CA C 61.500 0.200 1 37 4 6 THR CB C 71.727 0.200 1 38 4 6 THR CG2 C 21.229 0.200 1 39 4 6 THR N N 120.223 0.200 1 40 5 7 ASP H H 8.510 0.020 1 41 5 7 ASP HA H 3.146 0.020 1 42 5 7 ASP HB2 H 2.662 0.020 2 43 5 7 ASP HB3 H 2.579 0.020 2 44 5 7 ASP CA C 55.349 0.200 1 45 5 7 ASP CB C 41.001 0.200 1 46 5 7 ASP N N 128.193 0.200 1 47 6 8 GLY H H 8.608 0.020 1 48 6 8 GLY HA2 H 4.316 0.020 2 49 6 8 GLY HA3 H 3.544 0.020 2 50 6 8 GLY CA C 44.982 0.200 1 51 6 8 GLY N N 117.4 0.200 1 52 7 9 LYS H H 8.131 0.020 1 53 7 9 LYS HA H 4.602 0.020 1 54 7 9 LYS HB2 H 1.998 0.020 2 55 7 9 LYS HB3 H 1.680 0.020 2 56 7 9 LYS HG2 H 1.304 0.020 2 57 7 9 LYS HG3 H 1.408 0.020 2 58 7 9 LYS CA C 56.664 0.200 1 59 7 9 LYS CB C 31.763 0.200 1 60 7 9 LYS CG C 25.026 0.200 1 61 7 9 LYS N N 122.122 0.200 1 62 8 10 GLN H H 8.548 0.020 1 63 8 10 GLN HA H 4.129 0.020 1 64 8 10 GLN HB2 H 2.351 0.020 2 65 8 10 GLN HB3 H 2.058 0.020 2 66 8 10 GLN HG2 H 2.250 0.020 2 67 8 10 GLN HG3 H 2.741 0.020 2 68 8 10 GLN CA C 59.067 0.200 1 69 8 10 GLN CB C 27.086 0.200 1 70 8 10 GLN CG C 33.988 0.200 1 71 8 10 GLN N N 115.92 0.200 1 72 9 11 TYR H H 7.572 0.020 1 73 9 11 TYR HA H 5.118 0.020 1 74 9 11 TYR HB2 H 2.669 0.020 2 75 9 11 TYR HB3 H 2.669 0.020 2 76 9 11 TYR HD1 H 6.630 0.020 3 77 9 11 TYR HD2 H 6.630 0.020 3 78 9 11 TYR HE1 H 6.473 0.020 3 79 9 11 TYR HE2 H 6.473 0.020 3 80 9 11 TYR CA C 54.738 0.200 1 81 9 11 TYR CB C 41.177 0.200 1 82 9 11 TYR CD1 C 132.963 0.200 3 83 9 11 TYR CE1 C 118.084 0.200 3 84 9 11 TYR N N 112.118 0.200 1 85 10 12 ILE H H 9.365 0.020 1 86 10 12 ILE HA H 4.581 0.020 1 87 10 12 ILE HB H 1.800 0.020 1 88 10 12 ILE HG12 H 1.071 0.020 2 89 10 12 ILE HG13 H 1.317 0.020 2 90 10 12 ILE HG2 H 0.889 0.020 1 91 10 12 ILE HD1 H 0.762 0.020 1 92 10 12 ILE CA C 58.998 0.200 1 93 10 12 ILE CB C 42.003 0.200 1 94 10 12 ILE CG1 C 27.652 0.200 1 95 10 12 ILE CG2 C 17.495 0.200 1 96 10 12 ILE CD1 C 12.761 0.200 1 97 10 12 ILE N N 119.488 0.200 1 98 11 13 THR H H 9.153 0.020 1 99 11 13 THR HA H 4.837 0.020 1 100 11 13 THR HB H 4.255 0.020 1 101 11 13 THR HG2 H 1.378 0.020 1 102 11 13 THR CA C 63.376 0.200 1 103 11 13 THR CB C 68.487 0.200 1 104 11 13 THR CG2 C 21.755 0.200 1 105 11 13 THR N N 126.054 0.200 1 106 12 14 LEU H H 8.636 0.020 1 107 12 14 LEU HA H 4.249 0.020 1 108 12 14 LEU HB2 H 1.465 0.020 2 109 12 14 LEU HB3 H 1.491 0.020 2 110 12 14 LEU HG H 1.688 0.020 1 111 12 14 LEU HD1 H 0.917 0.020 1 112 12 14 LEU HD2 H 1.025 0.020 1 113 12 14 LEU CA C 55.286 0.200 1 114 12 14 LEU CB C 41.506 0.200 1 115 12 14 LEU CG C 27.942 0.200 1 116 12 14 LEU CD1 C 24.795 0.200 1 117 12 14 LEU CD2 C 23.109 0.200 1 118 12 14 LEU N N 129.37 0.200 1 119 13 15 ASP H H 8.494 0.020 1 120 13 15 ASP HA H 4.438 0.020 1 121 13 15 ASP HB2 H 2.696 0.020 2 122 13 15 ASP HB3 H 2.696 0.020 2 123 13 15 ASP CA C 55.724 0.200 1 124 13 15 ASP CB C 40.885 0.200 1 125 13 15 ASP N N 122.179 0.200 1 126 14 16 LYS H H 7.714 0.020 1 127 14 16 LYS HA H 4.762 0.020 1 128 14 16 LYS HB2 H 1.645 0.020 2 129 14 16 LYS HB3 H 1.802 0.020 2 130 14 16 LYS HG2 H 1.378 0.020 2 131 14 16 LYS HG3 H 1.327 0.020 2 132 14 16 LYS HD2 H 1.697 0.020 2 133 14 16 LYS HD3 H 1.697 0.020 2 134 14 16 LYS CA C 52.487 0.200 1 135 14 16 LYS CB C 32.903 0.200 1 136 14 16 LYS CG C 24.209 0.200 1 137 14 16 LYS CD C 28.930 0.200 1 138 14 16 LYS N N 119.361 0.200 1 139 15 17 PRO HA H 4.603 0.020 1 140 15 17 PRO HB2 H 1.853 0.020 2 141 15 17 PRO HB3 H 2.298 0.020 2 142 15 17 PRO HG2 H 1.963 0.020 2 143 15 17 PRO HG3 H 1.963 0.020 2 144 15 17 PRO HD2 H 3.649 0.020 2 145 15 17 PRO HD3 H 3.486 0.020 2 146 15 17 PRO CA C 62.261 0.200 1 147 15 17 PRO CB C 32.697 0.200 1 148 15 17 PRO CG C 26.799 0.200 1 149 15 17 PRO CD C 50.325 0.200 1 150 16 18 ILE HA H 4.362 0.020 1 151 16 18 ILE HB H 1.910 0.020 1 152 16 18 ILE HG12 H 0.908 0.020 2 153 16 18 ILE HG13 H 0.908 0.020 2 154 16 18 ILE HG2 H 1.433 0.020 1 155 16 18 ILE HD1 H 0.759 0.020 1 156 16 18 ILE CA C 58.576 0.200 1 157 16 18 ILE CB C 38.242 0.200 1 158 16 18 ILE CG1 C 17.499 0.200 1 159 16 18 ILE CG2 C 26.890 0.200 1 160 16 18 ILE CD1 C 11.356 0.200 1 161 17 19 ALA H H 8.396 0.020 1 162 17 19 ALA HA H 4.348 0.020 1 163 17 19 ALA HB H 1.384 0.020 1 164 17 19 ALA CA C 52.651 0.200 1 165 17 19 ALA CB C 19.344 0.200 1 166 17 19 ALA N N 130.287 0.200 1 167 18 20 GLY HA2 H 4.094 0.020 2 168 18 20 GLY HA3 H 3.855 0.020 2 169 18 20 GLY CA C 45.218 0.200 1 170 20 22 PRO HA H 4.401 0.020 1 171 20 22 PRO HB2 H 2.299 0.020 2 172 20 22 PRO HB3 H 2.299 0.020 2 173 20 22 PRO HG2 H 2.032 0.020 2 174 20 22 PRO HG3 H 2.032 0.020 2 175 20 22 PRO HD2 H 3.913 0.020 2 176 20 22 PRO HD3 H 3.646 0.020 2 177 20 22 PRO CA C 63.392 0.200 1 178 20 22 PRO CB C 31.678 0.200 1 179 20 22 PRO CG C 27.807 0.200 1 180 20 22 PRO CD C 50.333 0.200 1 181 23 25 LEU HA H 5.038 0.020 1 182 23 25 LEU HB2 H 1.759 0.020 2 183 23 25 LEU HB3 H 1.040 0.020 2 184 23 25 LEU HG H 0.919 0.020 1 185 23 25 LEU HD1 H -0.008 0.020 1 186 23 25 LEU HD2 H 0.543 0.020 1 187 23 25 LEU CA C 52.966 0.200 1 188 23 25 LEU CB C 46.113 0.200 1 189 23 25 LEU CG C 26.780 0.200 1 190 23 25 LEU CD1 C 22.694 0.200 1 191 23 25 LEU CD2 C 25.968 0.200 1 192 24 26 GLU H H 8.973 0.020 1 193 24 26 GLU HA H 5.605 0.020 1 194 24 26 GLU HB2 H 2.054 0.020 2 195 24 26 GLU HB3 H 2.054 0.020 2 196 24 26 GLU CA C 53.438 0.200 1 197 24 26 GLU CB C 33.704 0.200 1 198 24 26 GLU N N 127.72 0.200 1 199 25 27 PHE H H 9.266 0.020 1 200 25 27 PHE HA H 6.066 0.020 1 201 25 27 PHE HB2 H 2.819 0.020 2 202 25 27 PHE HB3 H 2.819 0.020 2 203 25 27 PHE HD1 H 7.187 0.020 3 204 25 27 PHE HD2 H 7.187 0.020 3 205 25 27 PHE CA C 55.945 0.200 1 206 25 27 PHE CB C 44.006 0.200 1 207 25 27 PHE CD1 C 132.303 0.200 3 208 25 27 PHE CD2 C 132.300 0.200 3 209 25 27 PHE N N 121.108 0.200 1 210 26 28 PHE H H 8.957 0.020 1 211 26 28 PHE HA H 4.781 0.020 1 212 26 28 PHE HB2 H 3.178 0.020 2 213 26 28 PHE HB3 H 2.539 0.020 2 214 26 28 PHE HD1 H 6.547 0.020 3 215 26 28 PHE HD2 H 6.547 0.020 3 216 26 28 PHE CA C 54.838 0.200 1 217 26 28 PHE CB C 43.604 0.200 1 218 26 28 PHE CD1 C 131.184 0.200 3 219 26 28 PHE CD2 C 131.180 0.200 3 220 26 28 PHE N N 120.125 0.200 1 221 27 29 SER H H 6.543 0.020 1 222 27 29 SER HA H 3.584 0.020 1 223 27 29 SER HB2 H 3.408 0.020 2 224 27 29 SER HB3 H 3.060 0.020 2 225 27 29 SER CA C 54.556 0.200 1 226 27 29 SER CB C 64.711 0.200 1 227 27 29 SER N N 109.643 0.200 1 228 28 30 PHE H H 11.199 0.020 1 229 28 30 PHE HA H 4.367 0.020 1 230 28 30 PHE HB2 H 2.833 0.020 2 231 28 30 PHE HB3 H 2.564 0.020 2 232 28 30 PHE CA C 62.530 0.200 1 233 28 30 PHE CB C 38.643 0.200 1 234 28 30 PHE N N 132.096 0.200 1 235 29 31 TYR H H 8.619 0.020 1 236 29 31 TYR HA H 4.369 0.020 1 237 29 31 TYR HB2 H 3.262 0.020 2 238 29 31 TYR HB3 H 2.495 0.020 2 239 29 31 TYR HD1 H 7.077 0.020 3 240 29 31 TYR HD2 H 7.077 0.020 3 241 29 31 TYR HE1 H 6.716 0.020 3 242 29 31 TYR HE2 H 6.716 0.020 3 243 29 31 TYR CA C 59.845 0.200 1 244 29 31 TYR CB C 39.781 0.200 1 245 29 31 TYR CD1 C 133.753 0.200 3 246 29 31 TYR CE1 C 118.386 0.200 3 247 29 31 TYR N N 115.582 0.200 1 248 30 32 CYS H H 7.284 0.020 1 249 30 32 CYS HA H 5.006 0.020 1 250 30 32 CYS HB2 H 3.881 0.020 2 251 30 32 CYS HB3 H 3.811 0.020 2 252 30 32 CYS CA C 52.459 0.200 1 253 30 32 CYS CB C 46.378 0.200 1 254 30 32 CYS N N 121.025 0.200 1 255 31 33 PRO HA H 5.077 0.020 1 256 31 33 PRO HB2 H 2.512 0.020 2 257 31 33 PRO HB3 H 2.512 0.020 2 258 31 33 PRO HG2 H 2.051 0.020 2 259 31 33 PRO HG3 H 2.231 0.020 2 260 31 33 PRO HD2 H 4.055 0.020 2 261 31 33 PRO HD3 H 4.621 0.020 2 262 31 33 PRO CA C 65.973 0.200 1 263 31 33 PRO CB C 32.208 0.200 1 264 31 33 PRO CG C 27.831 0.200 1 265 31 33 PRO CD C 52.126 0.200 1 266 32 34 HIS HA H 4.604 0.020 1 267 32 34 HIS HB2 H 3.124 0.020 2 268 32 34 HIS HB3 H 2.966 0.020 2 269 32 34 HIS HD2 H 6.985 0.020 1 270 32 34 HIS CA C 58.447 0.200 1 271 32 34 HIS CB C 30.054 0.200 1 272 32 34 HIS CD2 C 118.525 0.200 1 273 33 35 CYS H H 8.921 0.020 1 274 33 35 CYS HA H 4.539 0.020 1 275 33 35 CYS HB2 H 3.531 0.020 2 276 33 35 CYS HB3 H 3.531 0.020 2 277 33 35 CYS CA C 63.192 0.200 1 278 33 35 CYS CB C 33.843 0.200 1 279 33 35 CYS N N 117.365 0.200 1 280 34 36 TYR H H 7.650 0.020 1 281 34 36 TYR HA H 2.762 0.020 1 282 34 36 TYR HB2 H 3.431 0.020 2 283 34 36 TYR HB3 H 2.796 0.020 2 284 34 36 TYR HD1 H 6.733 0.020 3 285 34 36 TYR HD2 H 6.733 0.020 3 286 34 36 TYR HE1 H 6.705 0.020 3 287 34 36 TYR HE2 H 6.705 0.020 3 288 34 36 TYR CA C 60.433 0.200 1 289 34 36 TYR CB C 37.485 0.200 1 290 34 36 TYR CD1 C 132.256 0.200 3 291 34 36 TYR CE1 C 117.821 0.200 3 292 34 36 TYR N N 123.491 0.200 1 293 35 37 GLN H H 7.641 0.020 1 294 35 37 GLN HA H 3.712 0.020 1 295 35 37 GLN HB2 H 2.272 0.020 2 296 35 37 GLN HB3 H 2.272 0.020 2 297 35 37 GLN HG2 H 2.472 0.020 2 298 35 37 GLN HG3 H 2.472 0.020 2 299 35 37 GLN HE21 H 7.502 0.020 2 300 35 37 GLN HE22 H 6.899 0.020 2 301 35 37 GLN CA C 58.410 0.200 1 302 35 37 GLN CB C 27.933 0.200 1 303 35 37 GLN CG C 32.848 0.200 1 304 35 37 GLN N N 118.639 0.200 1 305 35 37 GLN NE2 N 111.094 0.200 1 306 36 38 PHE H H 8.721 0.020 1 307 36 38 PHE HA H 4.030 0.020 1 308 36 38 PHE HB2 H 3.400 0.020 2 309 36 38 PHE HB3 H 3.199 0.020 2 310 36 38 PHE HD1 H 7.138 0.020 3 311 36 38 PHE HD2 H 7.138 0.020 3 312 36 38 PHE CA C 60.801 0.200 1 313 36 38 PHE CB C 38.919 0.200 1 314 36 38 PHE CD1 C 130.690 0.200 3 315 36 38 PHE CD2 C 130.689 0.200 3 316 36 38 PHE N N 121.254 0.200 1 317 37 39 GLU H H 7.705 0.020 1 318 37 39 GLU HA H 4.327 0.020 1 319 37 39 GLU HB2 H 1.874 0.020 2 320 37 39 GLU HB3 H 1.739 0.020 2 321 37 39 GLU HG2 H 2.081 0.020 2 322 37 39 GLU HG3 H 2.308 0.020 2 323 37 39 GLU CA C 57.784 0.200 1 324 37 39 GLU CB C 30.856 0.200 1 325 37 39 GLU CG C 35.116 0.200 1 326 37 39 GLU N N 116.279 0.200 1 327 38 40 GLU H H 7.870 0.020 1 328 38 40 GLU HA H 4.006 0.020 1 329 38 40 GLU HB2 H 1.835 0.020 2 330 38 40 GLU HB3 H 0.981 0.020 2 331 38 40 GLU HG2 H 1.702 0.020 2 332 38 40 GLU HG3 H 2.086 0.020 2 333 38 40 GLU CA C 55.578 0.200 1 334 38 40 GLU CB C 29.783 0.200 1 335 38 40 GLU CG C 34.661 0.200 1 336 38 40 GLU N N 112.285 0.200 1 337 39 41 VAL H H 6.850 0.020 1 338 39 41 VAL HA H 4.008 0.020 1 339 39 41 VAL HB H 2.167 0.020 1 340 39 41 VAL HG1 H 0.899 0.020 1 341 39 41 VAL HG2 H 0.775 0.020 1 342 39 41 VAL CA C 63.965 0.200 1 343 39 41 VAL CB C 32.360 0.200 1 344 39 41 VAL CG1 C 20.529 0.200 1 345 39 41 VAL CG2 C 20.695 0.200 1 346 39 41 VAL N N 117.365 0.200 1 347 40 42 LEU H H 8.171 0.020 1 348 40 42 LEU HA H 4.093 0.020 1 349 40 42 LEU HB2 H 1.814 0.020 2 350 40 42 LEU HB3 H 1.305 0.020 2 351 40 42 LEU HG H 1.538 0.020 1 352 40 42 LEU HD1 H 0.804 0.020 2 353 40 42 LEU HD2 H 0.820 0.020 2 354 40 42 LEU CA C 55.099 0.200 1 355 40 42 LEU CB C 43.113 0.200 1 356 40 42 LEU CG C 27.062 0.200 1 357 40 42 LEU CD1 C 25.282 0.200 2 358 40 42 LEU CD2 C 22.494 0.200 2 359 40 42 LEU N N 116.098 0.200 1 360 41 43 HIS H H 6.459 0.020 1 361 41 43 HIS HA H 4.506 0.020 1 362 41 43 HIS HB2 H 3.260 0.020 2 363 41 43 HIS HB3 H 3.260 0.020 2 364 41 43 HIS HD2 H 6.968 0.020 1 365 41 43 HIS HE1 H 8.522 0.020 1 366 41 43 HIS CA C 55.467 0.200 1 367 41 43 HIS CB C 25.603 0.200 1 368 41 43 HIS CD2 C 120.061 0.200 1 369 41 43 HIS CE1 C 135.898 0.200 1 370 41 43 HIS N N 111.93 0.200 1 371 42 44 VAL H H 8.621 0.020 1 372 42 44 VAL HA H 3.028 0.020 1 373 42 44 VAL HB H 1.000 0.020 1 374 42 44 VAL HG1 H -0.097 0.020 1 375 42 44 VAL HG2 H 0.208 0.020 1 376 42 44 VAL CA C 67.972 0.200 1 377 42 44 VAL CB C 30.886 0.200 1 378 42 44 VAL CG1 C 21.305 0.200 1 379 42 44 VAL CG2 C 23.113 0.200 1 380 42 44 VAL N N 120.465 0.200 1 381 43 45 SER H H 8.040 0.020 1 382 43 45 SER HA H 4.002 0.020 1 383 43 45 SER HB2 H 3.762 0.020 2 384 43 45 SER HB3 H 3.762 0.020 2 385 43 45 SER CA C 61.242 0.200 1 386 43 45 SER CB C 62.565 0.200 1 387 43 45 SER N N 113.968 0.200 1 388 44 46 ASP H H 8.215 0.020 1 389 44 46 ASP HA H 4.414 0.020 1 390 44 46 ASP HB2 H 2.658 0.020 2 391 44 46 ASP HB3 H 2.658 0.020 2 392 44 46 ASP CA C 57.232 0.200 1 393 44 46 ASP CB C 41.032 0.200 1 394 44 46 ASP N N 121.731 0.200 1 395 45 47 ASN H H 7.860 0.020 1 396 45 47 ASN HA H 4.272 0.020 1 397 45 47 ASN HB2 H 2.780 0.020 2 398 45 47 ASN HB3 H 2.273 0.020 2 399 45 47 ASN HD21 H 7.391 0.020 2 400 45 47 ASN HD22 H 7.391 0.020 2 401 45 47 ASN CA C 57.322 0.200 1 402 45 47 ASN CB C 39.627 0.200 1 403 45 47 ASN N N 118.906 0.200 1 404 45 47 ASN ND2 N 115.452 0.200 1 405 46 48 VAL H H 8.583 0.020 1 406 46 48 VAL HA H 3.465 0.020 1 407 46 48 VAL HB H 2.342 0.020 1 408 46 48 VAL HG1 H 1.035 0.020 1 409 46 48 VAL HG2 H 1.019 0.020 1 410 46 48 VAL CA C 66.801 0.200 1 411 46 48 VAL CB C 31.349 0.200 1 412 46 48 VAL CG1 C 23.530 0.200 1 413 46 48 VAL CG2 C 22.112 0.200 1 414 46 48 VAL N N 119.934 0.200 1 415 47 49 ARG H H 8.522 0.020 1 416 47 49 ARG HA H 3.821 0.020 1 417 47 49 ARG HB2 H 2.060 0.020 2 418 47 49 ARG HB3 H 2.060 0.020 2 419 47 49 ARG HG2 H 1.692 0.020 2 420 47 49 ARG HG3 H 1.782 0.020 2 421 47 49 ARG HD2 H 3.336 0.020 2 422 47 49 ARG HD3 H 3.291 0.020 2 423 47 49 ARG HE H 7.282 0.020 1 424 47 49 ARG CA C 59.802 0.200 1 425 47 49 ARG CB C 30.338 0.200 1 426 47 49 ARG CG C 27.587 0.200 1 427 47 49 ARG CD C 43.359 0.200 1 428 47 49 ARG N N 119.655 0.200 1 429 47 49 ARG NE N 84.604 0.200 1 430 48 50 GLN H H 7.605 0.020 1 431 48 50 GLN HA H 4.118 0.020 1 432 48 50 GLN HB2 H 2.228 0.020 2 433 48 50 GLN HB3 H 2.121 0.020 2 434 48 50 GLN HG2 H 2.597 0.020 2 435 48 50 GLN HG3 H 2.506 0.020 2 436 48 50 GLN HE21 H 6.831 0.020 2 437 48 50 GLN HE22 H 7.286 0.020 2 438 48 50 GLN CA C 57.729 0.200 1 439 48 50 GLN CB C 29.010 0.200 1 440 48 50 GLN CG C 34.036 0.200 1 441 48 50 GLN N N 115.072 0.200 1 442 48 50 GLN NE2 N 111.301 0.200 1 443 49 51 LYS H H 7.460 0.020 1 444 49 51 LYS HA H 4.422 0.020 1 445 49 51 LYS HB2 H 2.015 0.020 2 446 49 51 LYS HB3 H 1.814 0.020 2 447 49 51 LYS HG2 H 1.516 0.020 2 448 49 51 LYS HG3 H 1.516 0.020 2 449 49 51 LYS HD2 H 1.593 0.020 2 450 49 51 LYS HD3 H 1.657 0.020 2 451 49 51 LYS CA C 54.805 0.200 1 452 49 51 LYS CB C 33.648 0.200 1 453 49 51 LYS CG C 25.402 0.200 1 454 49 51 LYS CD C 28.347 0.200 1 455 49 51 LYS N N 116.858 0.200 1 456 50 52 LEU H H 7.215 0.020 1 457 50 52 LEU HA H 4.399 0.020 1 458 50 52 LEU HB2 H 1.871 0.020 2 459 50 52 LEU HB3 H 1.313 0.020 2 460 50 52 LEU HG H 2.252 0.020 1 461 50 52 LEU HD1 H 0.875 0.020 1 462 50 52 LEU HD2 H 0.797 0.020 1 463 50 52 LEU CA C 52.928 0.200 1 464 50 52 LEU CB C 40.954 0.200 1 465 50 52 LEU CG C 25.173 0.200 1 466 50 52 LEU CD1 C 26.024 0.200 1 467 50 52 LEU CD2 C 23.303 0.200 1 468 50 52 LEU N N 119.786 0.200 1 469 51 53 PRO HA H 4.476 0.020 1 470 51 53 PRO HB2 H 2.436 0.020 2 471 51 53 PRO HB3 H 1.755 0.020 2 472 51 53 PRO HG2 H 2.048 0.020 2 473 51 53 PRO HG3 H 2.048 0.020 2 474 51 53 PRO HD2 H 3.840 0.020 2 475 51 53 PRO HD3 H 3.483 0.020 2 476 51 53 PRO CA C 62.272 0.200 1 477 51 53 PRO CB C 31.454 0.200 1 478 51 53 PRO CG C 27.782 0.200 1 479 51 53 PRO CD C 49.988 0.200 1 480 52 54 GLU H H 8.935 0.020 1 481 52 54 GLU HA H 4.100 0.020 1 482 52 54 GLU HB2 H 2.061 0.020 2 483 52 54 GLU HB3 H 1.983 0.020 2 484 52 54 GLU HG2 H 2.324 0.020 2 485 52 54 GLU HG3 H 2.324 0.020 2 486 52 54 GLU CA C 58.115 0.200 1 487 52 54 GLU CB C 29.336 0.200 1 488 52 54 GLU CG C 35.798 0.200 1 489 52 54 GLU N N 126.4 0.200 1 490 53 55 GLY H H 8.948 0.020 1 491 53 55 GLY HA2 H 4.292 0.020 2 492 53 55 GLY HA3 H 3.722 0.020 2 493 53 55 GLY CA C 44.846 0.200 1 494 53 55 GLY N N 113.671 0.200 1 495 54 56 THR H H 7.696 0.020 1 496 54 56 THR HA H 4.161 0.020 1 497 54 56 THR HB H 3.959 0.020 1 498 54 56 THR HG2 H 1.220 0.020 1 499 54 56 THR CA C 63.707 0.200 1 500 54 56 THR CB C 68.784 0.200 1 501 54 56 THR CG2 C 22.223 0.200 1 502 54 56 THR N N 118.129 0.200 1 503 55 57 LYS H H 8.757 0.020 1 504 55 57 LYS HA H 4.375 0.020 1 505 55 57 LYS HB2 H 1.856 0.020 2 506 55 57 LYS HB3 H 1.903 0.020 2 507 55 57 LYS HG2 H 1.425 0.020 2 508 55 57 LYS HG3 H 1.425 0.020 2 509 55 57 LYS HD2 H 1.681 0.020 2 510 55 57 LYS HD3 H 1.681 0.020 2 511 55 57 LYS CA C 55.835 0.200 1 512 55 57 LYS CB C 33.448 0.200 1 513 55 57 LYS CG C 24.714 0.200 1 514 55 57 LYS CD C 28.795 0.200 1 515 55 57 LYS N N 129.892 0.200 1 516 56 58 MET H H 8.512 0.020 1 517 56 58 MET HA H 5.258 0.020 1 518 56 58 MET HB2 H 2.121 0.020 2 519 56 58 MET HB3 H 1.658 0.020 2 520 56 58 MET HG3 H 2.312 0.020 2 521 56 58 MET HE H 2.133 0.020 1 522 56 58 MET CA C 54.436 0.200 1 523 56 58 MET CB C 34.394 0.200 1 524 56 58 MET CG C 32.394 0.200 1 525 56 58 MET CE C 17.756 0.200 1 526 56 58 MET N N 125.391 0.200 1 527 57 59 THR H H 8.830 0.020 1 528 57 59 THR HA H 4.390 0.020 1 529 57 59 THR HB H 3.558 0.020 1 530 57 59 THR HG2 H 0.744 0.020 1 531 57 59 THR CA C 61.942 0.200 1 532 57 59 THR CB C 70.952 0.200 1 533 57 59 THR CG2 C 22.680 0.200 1 534 57 59 THR N N 124.711 0.200 1 535 58 60 LYS H H 8.739 0.020 1 536 58 60 LYS HA H 5.282 0.020 1 537 58 60 LYS HB2 H 1.916 0.020 2 538 58 60 LYS HB3 H 1.916 0.020 2 539 58 60 LYS HG2 H 1.205 0.020 2 540 58 60 LYS HG3 H 1.205 0.020 2 541 58 60 LYS CA C 54.501 0.200 1 542 58 60 LYS CB C 35.417 0.200 1 543 58 60 LYS CG C 25.107 0.200 1 544 58 60 LYS N N 126.113 0.200 1 545 59 61 TYR H H 9.524 0.020 1 546 59 61 TYR HA H 5.626 0.020 1 547 59 61 TYR HB2 H 3.249 0.020 2 548 59 61 TYR HB3 H 2.773 0.020 2 549 59 61 TYR HD1 H 7.123 0.020 3 550 59 61 TYR HD2 H 7.123 0.020 3 551 59 61 TYR HE1 H 6.661 0.020 3 552 59 61 TYR HE2 H 6.661 0.020 3 553 59 61 TYR CA C 51.825 0.200 1 554 59 61 TYR CB C 40.685 0.200 1 555 59 61 TYR CD1 C 130.870 0.200 3 556 59 61 TYR CE1 C 118.012 0.200 3 557 59 61 TYR N N 127.472 0.200 1 558 60 62 HIS H H 9.284 0.020 1 559 60 62 HIS HA H 4.384 0.020 1 560 60 62 HIS HB2 H 2.924 0.020 2 561 60 62 HIS HB3 H 2.504 0.020 2 562 60 62 HIS CA C 55.467 0.200 1 563 60 62 HIS CB C 30.819 0.200 1 564 60 62 HIS N N 123.656 0.200 1 565 61 63 VAL H H 6.262 0.020 1 566 61 63 VAL HA H 4.737 0.020 1 567 61 63 VAL HB H 1.622 0.020 1 568 61 63 VAL HG1 H 0.789 0.020 1 569 61 63 VAL HG2 H -0.050 0.020 1 570 61 63 VAL CA C 58.079 0.200 1 571 61 63 VAL CB C 33.885 0.200 1 572 61 63 VAL CG1 C 22.015 0.200 1 573 61 63 VAL CG2 C 17.701 0.200 1 574 61 63 VAL N N 112.397 0.200 1 575 62 64 GLU HA H 4.041 0.020 1 576 62 64 GLU HB2 H 2.011 0.020 2 577 62 64 GLU HB3 H 2.011 0.020 2 578 62 64 GLU HG2 H 2.596 0.020 2 579 62 64 GLU HG3 H 2.318 0.020 2 580 62 64 GLU CA C 56.328 0.200 1 581 62 64 GLU CB C 29.752 0.200 1 582 62 64 GLU CG C 35.958 0.200 1 583 63 65 PHE H H 6.419 0.020 1 584 63 65 PHE HA H 4.571 0.020 1 585 63 65 PHE HB2 H 3.606 0.020 2 586 63 65 PHE HB3 H 3.008 0.020 2 587 63 65 PHE HD1 H 7.196 0.020 3 588 63 65 PHE HD2 H 7.196 0.020 3 589 63 65 PHE CA C 57.709 0.200 1 590 63 65 PHE CB C 37.605 0.200 1 591 63 65 PHE CD1 C 132.480 0.200 3 592 63 65 PHE CD2 C 132.480 0.200 3 593 63 65 PHE N N 111.215 0.200 1 594 64 66 LEU H H 6.396 0.020 1 595 64 66 LEU HA H 4.695 0.020 1 596 64 66 LEU HB2 H 1.386 0.020 2 597 64 66 LEU HB3 H 1.267 0.020 2 598 64 66 LEU HG H 1.285 0.020 1 599 64 66 LEU HD1 H 0.788 0.020 1 600 64 66 LEU HD2 H 0.920 0.020 1 601 64 66 LEU CA C 53.812 0.200 1 602 64 66 LEU CB C 44.338 0.200 1 603 64 66 LEU CG C 26.701 0.200 1 604 64 66 LEU CD1 C 24.993 0.200 1 605 64 66 LEU CD2 C 23.476 0.200 1 606 64 66 LEU N N 119.701 0.200 1 607 65 67 GLY H H 8.084 0.020 1 608 65 67 GLY HA2 H 2.449 0.020 2 609 65 67 GLY HA3 H 3.334 0.020 2 610 65 67 GLY CA C 43.178 0.200 1 611 65 67 GLY N N 108.957 0.200 1 612 66 68 PRO HA H 4.411 0.020 1 613 66 68 PRO HB2 H 2.433 0.020 2 614 66 68 PRO HB3 H 2.026 0.020 2 615 66 68 PRO HG2 H 2.094 0.020 2 616 66 68 PRO HG3 H 2.151 0.020 2 617 66 68 PRO HD2 H 3.319 0.020 2 618 66 68 PRO HD3 H 3.487 0.020 2 619 66 68 PRO CA C 64.995 0.200 1 620 66 68 PRO CB C 31.791 0.200 1 621 66 68 PRO CG C 27.788 0.200 1 622 66 68 PRO CD C 49.999 0.200 1 623 67 69 LEU H H 7.484 0.020 1 624 67 69 LEU HA H 5.467 0.020 1 625 67 69 LEU HB2 H 2.087 0.020 2 626 67 69 LEU HB3 H 1.903 0.020 2 627 67 69 LEU HG H 1.575 0.020 1 628 67 69 LEU HD1 H 0.602 0.020 1 629 67 69 LEU HD2 H 0.884 0.020 1 630 67 69 LEU CA C 52.893 0.200 1 631 67 69 LEU CB C 40.438 0.200 1 632 67 69 LEU CG C 26.551 0.200 1 633 67 69 LEU CD1 C 26.219 0.200 1 634 67 69 LEU CD2 C 23.069 0.200 1 635 67 69 LEU N N 114.479 0.200 1 636 68 70 GLY H H 7.659 0.020 1 637 68 70 GLY HA2 H 4.281 0.020 2 638 68 70 GLY HA3 H 3.959 0.020 2 639 68 70 GLY CA C 49.507 0.200 1 640 68 70 GLY N N 108.957 0.200 1 641 69 71 LYS H H 9.149 0.020 1 642 69 71 LYS HA H 4.046 0.020 1 643 69 71 LYS HB2 H 2.021 0.020 2 644 69 71 LYS HB3 H 1.955 0.020 2 645 69 71 LYS HG2 H 1.541 0.020 2 646 69 71 LYS HG3 H 1.448 0.020 2 647 69 71 LYS HD2 H 1.740 0.020 2 648 69 71 LYS HD3 H 1.706 0.020 2 649 69 71 LYS CA C 61.036 0.200 1 650 69 71 LYS CB C 31.592 0.200 1 651 69 71 LYS CG C 25.117 0.200 1 652 69 71 LYS CD C 28.946 0.200 1 653 69 71 LYS N N 124.459 0.200 1 654 70 72 ASP H H 8.519 0.020 1 655 70 72 ASP HA H 4.715 0.020 1 656 70 72 ASP HB2 H 2.740 0.020 2 657 70 72 ASP HB3 H 2.573 0.020 2 658 70 72 ASP CA C 57.895 0.200 1 659 70 72 ASP CB C 42.157 0.200 1 660 70 72 ASP N N 122.631 0.200 1 661 71 73 LEU H H 9.421 0.020 1 662 71 73 LEU HA H 4.237 0.020 1 663 71 73 LEU HB2 H 2.007 0.020 2 664 71 73 LEU HB3 H 1.156 0.020 2 665 71 73 LEU HG H 1.733 0.020 1 666 71 73 LEU HD1 H 0.855 0.020 1 667 71 73 LEU HD2 H 0.821 0.020 1 668 71 73 LEU CA C 57.277 0.200 1 669 71 73 LEU CB C 43.077 0.200 1 670 71 73 LEU CG C 27.808 0.200 1 671 71 73 LEU CD1 C 27.300 0.200 1 672 71 73 LEU CD2 C 23.824 0.200 1 673 71 73 LEU N N 119.276 0.200 1 674 72 74 THR H H 7.762 0.020 1 675 72 74 THR HA H 4.033 0.020 1 676 72 74 THR HB H 4.607 0.020 1 677 72 74 THR HG2 H 1.343 0.020 1 678 72 74 THR CA C 67.403 0.200 1 679 72 74 THR CB C 68.170 0.200 1 680 72 74 THR CG2 C 20.170 0.200 1 681 72 74 THR N N 119.204 0.200 1 682 73 75 GLN H H 7.822 0.020 1 683 73 75 GLN HA H 3.663 0.020 1 684 73 75 GLN HB2 H 1.858 0.020 2 685 73 75 GLN HB3 H 1.804 0.020 2 686 73 75 GLN HG2 H 0.427 0.020 2 687 73 75 GLN HG3 H 1.259 0.020 2 688 73 75 GLN HE21 H 5.239 0.020 2 689 73 75 GLN HE22 H 5.884 0.020 2 690 73 75 GLN CA C 59.403 0.200 1 691 73 75 GLN CB C 25.559 0.200 1 692 73 75 GLN CG C 31.000 0.200 1 693 73 75 GLN N N 125.845 0.200 1 694 73 75 GLN NE2 N 108.623 0.200 1 695 74 76 ALA H H 8.966 0.020 1 696 74 76 ALA HA H 4.133 0.020 1 697 74 76 ALA HB H 1.914 0.020 1 698 74 76 ALA CA C 54.904 0.200 1 699 74 76 ALA CB C 19.150 0.200 1 700 74 76 ALA N N 123.013 0.200 1 701 75 77 TRP H H 8.932 0.020 1 702 75 77 TRP HA H 4.899 0.020 1 703 75 77 TRP HB2 H 3.579 0.020 2 704 75 77 TRP HB3 H 3.427 0.020 2 705 75 77 TRP HD1 H 7.919 0.020 1 706 75 77 TRP HE1 H 10.510 0.020 1 707 75 77 TRP HE3 H 7.681 0.020 1 708 75 77 TRP HZ2 H 7.446 0.020 1 709 75 77 TRP HZ3 H 7.344 0.020 1 710 75 77 TRP HH2 H 7.234 0.020 1 711 75 77 TRP CA C 59.072 0.200 1 712 75 77 TRP CB C 29.591 0.200 1 713 75 77 TRP CD1 C 127.682 0.200 1 714 75 77 TRP CE3 C 119.758 0.200 1 715 75 77 TRP CZ2 C 114.584 0.200 1 716 75 77 TRP CZ3 C 121.888 0.200 1 717 75 77 TRP CH2 C 124.632 0.200 1 718 75 77 TRP N N 120.717 0.200 1 719 75 77 TRP NE1 N 128.598 0.200 1 720 76 78 ALA H H 7.650 0.020 1 721 76 78 ALA HA H 3.975 0.020 1 722 76 78 ALA HB H 1.554 0.020 1 723 76 78 ALA CA C 54.878 0.200 1 724 76 78 ALA CB C 20.165 0.200 1 725 76 78 ALA N N 119.394 0.200 1 726 77 79 VAL H H 8.074 0.020 1 727 77 79 VAL HA H 3.224 0.020 1 728 77 79 VAL HB H 2.587 0.020 1 729 77 79 VAL HG1 H 0.667 0.020 1 730 77 79 VAL HG2 H 0.793 0.020 1 731 77 79 VAL CA C 66.908 0.200 1 732 77 79 VAL CB C 30.117 0.200 1 733 77 79 VAL CG1 C 22.295 0.200 1 734 77 79 VAL CG2 C 23.881 0.200 1 735 77 79 VAL N N 119.658 0.200 1 736 78 80 ALA H H 8.421 0.020 1 737 78 80 ALA HA H 4.024 0.020 1 738 78 80 ALA HB H 1.247 0.020 1 739 78 80 ALA CA C 54.841 0.200 1 740 78 80 ALA CB C 17.499 0.200 1 741 78 80 ALA N N 121.951 0.200 1 742 79 81 ILE H H 8.122 0.020 1 743 79 81 ILE HA H 3.616 0.020 1 744 79 81 ILE HB H 1.762 0.020 1 745 79 81 ILE HG12 H 1.072 0.020 2 746 79 81 ILE HG13 H 0.816 0.020 2 747 79 81 ILE HG2 H 0.881 0.020 1 748 79 81 ILE HD1 H 0.956 0.020 1 749 79 81 ILE CA C 63.984 0.200 1 750 79 81 ILE CB C 38.196 0.200 1 751 79 81 ILE CG1 C 27.233 0.200 1 752 79 81 ILE CG2 C 17.232 0.200 1 753 79 81 ILE CD1 C 13.126 0.200 1 754 79 81 ILE N N 118.384 0.200 1 755 80 82 ALA H H 8.694 0.020 1 756 80 82 ALA HA H 3.978 0.020 1 757 80 82 ALA HB H 1.324 0.020 1 758 80 82 ALA CA C 54.915 0.200 1 759 80 82 ALA CB C 18.105 0.200 1 760 80 82 ALA N N 124.708 0.200 1 761 81 83 LEU H H 8.469 0.020 1 762 81 83 LEU HA H 4.380 0.020 1 763 81 83 LEU HB2 H 1.862 0.020 2 764 81 83 LEU HB3 H 1.694 0.020 2 765 81 83 LEU HG H 1.824 0.020 1 766 81 83 LEU HD1 H 0.866 0.020 1 767 81 83 LEU HD2 H 0.860 0.020 1 768 81 83 LEU CA C 54.582 0.200 1 769 81 83 LEU CB C 43.212 0.200 1 770 81 83 LEU CG C 26.577 0.200 1 771 81 83 LEU CD1 C 21.710 0.200 1 772 81 83 LEU CD2 C 21.771 0.200 1 773 81 83 LEU N N 114.303 0.200 1 774 82 84 GLY H H 7.955 0.020 1 775 82 84 GLY HA2 H 4.390 0.020 2 776 82 84 GLY HA3 H 4.020 0.020 2 777 82 84 GLY CA C 46.958 0.200 1 778 82 84 GLY N N 112.196 0.200 1 779 83 85 VAL H H 8.267 0.020 1 780 83 85 VAL HA H 4.921 0.020 1 781 83 85 VAL HB H 2.522 0.020 1 782 83 85 VAL HG1 H 0.911 0.020 1 783 83 85 VAL HG2 H 0.940 0.020 1 784 83 85 VAL CA C 59.182 0.200 1 785 83 85 VAL CB C 31.441 0.200 1 786 83 85 VAL CG1 C 20.517 0.200 1 787 83 85 VAL CG2 C 19.222 0.200 1 788 83 85 VAL N N 109.426 0.200 1 789 84 86 GLU H H 10.566 0.020 1 790 84 86 GLU HA H 3.584 0.020 1 791 84 86 GLU HB2 H 2.065 0.020 2 792 84 86 GLU HB3 H 1.836 0.020 2 793 84 86 GLU HG2 H 2.009 0.020 2 794 84 86 GLU HG3 H 1.487 0.020 2 795 84 86 GLU CA C 61.356 0.200 1 796 84 86 GLU CB C 28.970 0.200 1 797 84 86 GLU CG C 35.919 0.200 1 798 84 86 GLU N N 127.081 0.200 1 799 85 87 ASP H H 8.946 0.020 1 800 85 87 ASP HA H 4.587 0.020 1 801 85 87 ASP HB2 H 2.718 0.020 2 802 85 87 ASP HB3 H 2.807 0.020 2 803 85 87 ASP CA C 56.279 0.200 1 804 85 87 ASP CB C 39.732 0.200 1 805 85 87 ASP N N 117.467 0.200 1 806 86 88 LYS H H 7.745 0.020 1 807 86 88 LYS HA H 4.419 0.020 1 808 86 88 LYS HB2 H 1.895 0.020 2 809 86 88 LYS HB3 H 1.895 0.020 2 810 86 88 LYS HG2 H 1.506 0.020 2 811 86 88 LYS HG3 H 1.576 0.020 2 812 86 88 LYS HD2 H 1.728 0.020 2 813 86 88 LYS HD3 H 1.658 0.020 2 814 86 88 LYS CA C 57.179 0.200 1 815 86 88 LYS CB C 33.426 0.200 1 816 86 88 LYS CG C 24.736 0.200 1 817 86 88 LYS CD C 28.845 0.200 1 818 86 88 LYS N N 119.121 0.200 1 819 87 89 ILE H H 7.343 0.020 1 820 87 89 ILE HA H 4.238 0.020 1 821 87 89 ILE HB H 1.549 0.020 1 822 87 89 ILE HG12 H 1.300 0.020 2 823 87 89 ILE HG13 H 0.680 0.020 2 824 87 89 ILE HG2 H 0.356 0.020 1 825 87 89 ILE HD1 H 0.667 0.020 1 826 87 89 ILE CA C 59.320 0.200 1 827 87 89 ILE CB C 40.000 0.200 1 828 87 89 ILE CG1 C 26.999 0.200 1 829 87 89 ILE CG2 C 20.462 0.200 1 830 87 89 ILE CD1 C 14.273 0.200 1 831 87 89 ILE N N 108.193 0.200 1 832 88 90 THR H H 7.746 0.020 1 833 88 90 THR HA H 4.053 0.020 1 834 88 90 THR HB H 4.516 0.020 1 835 88 90 THR HG2 H 1.463 0.020 1 836 88 90 THR CA C 69.780 0.200 1 837 88 90 THR CB C 68.491 0.200 1 838 88 90 THR CG2 C 21.525 0.200 1 839 88 90 THR N N 119.455 0.200 1 840 89 91 ALA H H 9.125 0.020 1 841 89 91 ALA HA H 4.600 0.020 1 842 89 91 ALA HB H 1.644 0.020 1 843 89 91 ALA CA C 57.291 0.200 1 844 89 91 ALA CB C 15.197 0.200 1 845 89 91 ALA N N 123.122 0.200 1 846 90 92 PRO HA H 4.416 0.020 1 847 90 92 PRO HB2 H 2.384 0.020 2 848 90 92 PRO HB3 H 1.745 0.020 2 849 90 92 PRO HG2 H 2.095 0.020 2 850 90 92 PRO HG3 H 2.095 0.020 2 851 90 92 PRO HD2 H 3.628 0.020 2 852 90 92 PRO HD3 H 3.699 0.020 2 853 90 92 PRO CA C 65.221 0.200 1 854 90 92 PRO CB C 31.411 0.200 1 855 90 92 PRO CG C 27.900 0.200 1 856 90 92 PRO CD C 49.935 0.200 1 857 91 93 MET H H 8.176 0.020 1 858 91 93 MET HA H 4.370 0.020 1 859 91 93 MET HB2 H 1.605 0.020 2 860 91 93 MET HB3 H 1.334 0.020 2 861 91 93 MET HG2 H 0.929 0.020 2 862 91 93 MET HG3 H 0.929 0.020 2 863 91 93 MET HE H 1.827 0.020 1 864 91 93 MET CA C 56.901 0.200 1 865 91 93 MET CB C 30.059 0.200 1 866 91 93 MET CG C 30.778 0.200 1 867 91 93 MET CE C 17.845 0.200 1 868 91 93 MET N N 119.468 0.200 1 869 92 94 PHE H H 8.650 0.020 1 870 92 94 PHE HA H 4.518 0.020 1 871 92 94 PHE HB2 H 3.472 0.020 2 872 92 94 PHE HB3 H 3.063 0.020 2 873 92 94 PHE HD1 H 7.720 0.020 3 874 92 94 PHE HD2 H 7.720 0.020 3 875 92 94 PHE HE1 H 7.300 0.020 3 876 92 94 PHE HE2 H 7.300 0.020 3 877 92 94 PHE CA C 63.883 0.200 1 878 92 94 PHE CB C 39.324 0.200 1 879 92 94 PHE CD1 C 132.587 0.200 3 880 92 94 PHE CD2 C 132.590 0.200 3 881 92 94 PHE CE1 C 131.075 0.200 3 882 92 94 PHE CE2 C 131.070 0.200 3 883 92 94 PHE N N 120.72 0.200 1 884 93 95 GLU H H 8.240 0.020 1 885 93 95 GLU HA H 4.066 0.020 1 886 93 95 GLU HB2 H 2.205 0.020 2 887 93 95 GLU HB3 H 2.205 0.020 2 888 93 95 GLU HG2 H 2.415 0.020 2 889 93 95 GLU HG3 H 2.415 0.020 2 890 93 95 GLU CA C 59.403 0.200 1 891 93 95 GLU CB C 29.642 0.200 1 892 93 95 GLU CG C 36.025 0.200 1 893 93 95 GLU N N 117.705 0.200 1 894 94 96 ALA H H 8.431 0.020 1 895 94 96 ALA HA H 4.451 0.020 1 896 94 96 ALA HB H 1.361 0.020 1 897 94 96 ALA CA C 53.995 0.200 1 898 94 96 ALA CB C 19.003 0.200 1 899 94 96 ALA N N 123.067 0.200 1 900 95 97 VAL H H 8.467 0.020 1 901 95 97 VAL HA H 3.722 0.020 1 902 95 97 VAL HB H 1.901 0.020 1 903 95 97 VAL HG1 H 0.227 0.020 1 904 95 97 VAL HG2 H 0.634 0.020 1 905 95 97 VAL CA C 65.804 0.200 1 906 95 97 VAL CB C 31.739 0.200 1 907 95 97 VAL CG1 C 22.379 0.200 1 908 95 97 VAL CG2 C 23.469 0.200 1 909 95 97 VAL N N 115.582 0.200 1 910 96 98 GLN H H 8.184 0.020 1 911 96 98 GLN HA H 4.551 0.020 1 912 96 98 GLN HB2 H 2.245 0.020 2 913 96 98 GLN HB3 H 2.105 0.020 2 914 96 98 GLN HG2 H 2.504 0.020 2 915 96 98 GLN HG3 H 2.829 0.020 2 916 96 98 GLN HE21 H 6.122 0.020 2 917 96 98 GLN HE22 H 7.957 0.020 2 918 96 98 GLN CA C 58.226 0.200 1 919 96 98 GLN CB C 30.679 0.200 1 920 96 98 GLN CG C 34.910 0.200 1 921 96 98 GLN N N 113.295 0.200 1 922 96 98 GLN NE2 N 108.599 0.200 1 923 97 99 LYS H H 8.231 0.020 1 924 97 99 LYS HA H 4.687 0.020 1 925 97 99 LYS HB2 H 2.255 0.020 2 926 97 99 LYS HB3 H 2.075 0.020 2 927 97 99 LYS HG2 H 1.298 0.020 2 928 97 99 LYS HG3 H 1.551 0.020 2 929 97 99 LYS HD2 H 1.551 0.020 2 930 97 99 LYS HD3 H 1.599 0.020 2 931 97 99 LYS HE2 H 2.715 0.020 2 932 97 99 LYS HE3 H 2.600 0.020 2 933 97 99 LYS CA C 57.159 0.200 1 934 97 99 LYS CB C 32.542 0.200 1 935 97 99 LYS CG C 24.093 0.200 1 936 97 99 LYS CD C 28.392 0.200 1 937 97 99 LYS CE C 41.541 0.200 1 938 97 99 LYS N N 118.621 0.200 1 939 98 100 THR H H 8.612 0.020 1 940 98 100 THR HA H 4.285 0.020 1 941 98 100 THR HB H 4.357 0.020 1 942 98 100 THR HG2 H 1.252 0.020 1 943 98 100 THR CA C 62.420 0.200 1 944 98 100 THR CB C 68.343 0.200 1 945 98 100 THR CG2 C 22.540 0.200 1 946 98 100 THR N N 110.486 0.200 1 947 99 101 GLN H H 6.979 0.020 1 948 99 101 GLN HA H 4.185 0.020 1 949 99 101 GLN HB2 H 2.162 0.020 2 950 99 101 GLN HB3 H 2.204 0.020 2 951 99 101 GLN HG2 H 2.008 0.020 2 952 99 101 GLN HG3 H 2.229 0.020 2 953 99 101 GLN CA C 56.986 0.200 1 954 99 101 GLN CB C 25.623 0.200 1 955 99 101 GLN CG C 34.388 0.200 1 956 99 101 GLN N N 115.751 0.200 1 957 100 102 THR H H 8.362 0.020 1 958 100 102 THR HA H 4.350 0.020 1 959 100 102 THR HB H 4.399 0.020 1 960 100 102 THR HG2 H 1.168 0.020 1 961 100 102 THR CA C 61.035 0.200 1 962 100 102 THR CB C 68.306 0.200 1 963 100 102 THR CG2 C 22.225 0.200 1 964 100 102 THR N N 108.66 0.200 1 965 101 103 VAL H H 7.376 0.020 1 966 101 103 VAL HA H 4.193 0.020 1 967 101 103 VAL HB H 1.759 0.020 1 968 101 103 VAL HG1 H 0.720 0.020 1 969 101 103 VAL HG2 H 0.656 0.020 1 970 101 103 VAL CA C 61.967 0.200 1 971 101 103 VAL CB C 31.349 0.200 1 972 101 103 VAL CG1 C 21.689 0.200 1 973 101 103 VAL CG2 C 22.159 0.200 1 974 101 103 VAL N N 121.417 0.200 1 975 102 104 GLN H H 9.583 0.020 1 976 102 104 GLN HA H 4.564 0.020 1 977 102 104 GLN HB2 H 2.368 0.020 2 978 102 104 GLN HB3 H 1.914 0.020 2 979 102 104 GLN HG2 H 2.379 0.020 2 980 102 104 GLN HG3 H 2.195 0.020 2 981 102 104 GLN CA C 55.116 0.200 1 982 102 104 GLN CB C 30.768 0.200 1 983 102 104 GLN CG C 33.297 0.200 1 984 102 104 GLN N N 127.472 0.200 1 985 103 105 SER H H 8.539 0.020 1 986 103 105 SER HA H 4.883 0.020 1 987 103 105 SER HB2 H 4.156 0.020 2 988 103 105 SER HB3 H 3.945 0.020 2 989 103 105 SER CA C 56.423 0.200 1 990 103 105 SER CB C 66.834 0.200 1 991 103 105 SER N N 116.698 0.200 1 992 104 106 VAL H H 8.929 0.020 1 993 104 106 VAL HA H 3.740 0.020 1 994 104 106 VAL HB H 2.083 0.020 1 995 104 106 VAL HG1 H 0.882 0.020 2 996 104 106 VAL HG2 H 0.990 0.020 2 997 104 106 VAL CA C 65.756 0.200 1 998 104 106 VAL CB C 30.929 0.200 1 999 104 106 VAL CG1 C 20.932 0.200 2 1000 104 106 VAL CG2 C 22.170 0.200 2 1001 104 106 VAL N N 120.375 0.200 1 1002 105 107 ALA H H 8.099 0.020 1 1003 105 107 ALA HA H 4.000 0.020 1 1004 105 107 ALA HB H 1.340 0.020 1 1005 105 107 ALA CA C 54.906 0.200 1 1006 105 107 ALA CB C 18.053 0.200 1 1007 105 107 ALA N N 125.255 0.200 1 1008 106 108 ASP H H 7.603 0.020 1 1009 106 108 ASP HA H 4.375 0.020 1 1010 106 108 ASP HB2 H 3.157 0.020 2 1011 106 108 ASP HB3 H 3.057 0.020 2 1012 106 108 ASP CA C 56.664 0.200 1 1013 106 108 ASP CB C 42.767 0.200 1 1014 106 108 ASP N N 118.317 0.200 1 1015 107 109 ILE H H 7.342 0.020 1 1016 107 109 ILE HA H 3.331 0.020 1 1017 107 109 ILE HB H 1.957 0.020 1 1018 107 109 ILE HG12 H 1.896 0.020 2 1019 107 109 ILE HG13 H 0.677 0.020 2 1020 107 109 ILE HG2 H 1.038 0.020 1 1021 107 109 ILE HD1 H 0.910 0.020 1 1022 107 109 ILE CA C 65.609 0.200 1 1023 107 109 ILE CB C 37.890 0.200 1 1024 107 109 ILE CG1 C 28.931 0.200 1 1025 107 109 ILE CG2 C 18.152 0.200 1 1026 107 109 ILE CD1 C 14.792 0.200 1 1027 107 109 ILE N N 120.21 0.200 1 1028 108 110 ARG H H 6.677 0.020 1 1029 108 110 ARG HA H 2.797 0.020 1 1030 108 110 ARG HB2 H 1.460 0.020 2 1031 108 110 ARG HB3 H 1.317 0.020 2 1032 108 110 ARG HG2 H 1.300 0.020 2 1033 108 110 ARG HG3 H 0.362 0.020 2 1034 108 110 ARG HD2 H 2.698 0.020 2 1035 108 110 ARG HD3 H 2.946 0.020 2 1036 108 110 ARG HE H 9.183 0.020 1 1037 108 110 ARG CA C 58.656 0.200 1 1038 108 110 ARG CB C 29.842 0.200 1 1039 108 110 ARG CG C 26.605 0.200 1 1040 108 110 ARG CD C 43.452 0.200 1 1041 108 110 ARG N N 119.234 0.200 1 1042 108 110 ARG NE N 87.9 0.200 1 1043 108 110 ARG NH1 N 76.607 0.200 2 1044 109 111 LYS H H 7.164 0.020 1 1045 109 111 LYS HA H 3.846 0.020 1 1046 109 111 LYS HB2 H 2.009 0.020 2 1047 109 111 LYS HB3 H 1.801 0.020 2 1048 109 111 LYS HG2 H 1.444 0.020 2 1049 109 111 LYS HG3 H 1.444 0.020 2 1050 109 111 LYS CA C 59.219 0.200 1 1051 109 111 LYS CB C 31.974 0.200 1 1052 109 111 LYS CG C 24.664 0.200 1 1053 109 111 LYS N N 117.662 0.200 1 1054 110 112 VAL H H 7.269 0.020 1 1055 110 112 VAL HA H 3.641 0.020 1 1056 110 112 VAL HB H 2.214 0.020 1 1057 110 112 VAL HG1 H 0.706 0.020 1 1058 110 112 VAL HG2 H 0.967 0.020 1 1059 110 112 VAL CA C 66.062 0.200 1 1060 110 112 VAL CB C 31.224 0.200 1 1061 110 112 VAL CG1 C 20.345 0.200 1 1062 110 112 VAL CG2 C 21.889 0.200 1 1063 110 112 VAL N N 118.257 0.200 1 1064 111 113 PHE H H 7.411 0.020 1 1065 111 113 PHE HA H 3.910 0.020 1 1066 111 113 PHE HB2 H 3.226 0.020 2 1067 111 113 PHE HB3 H 2.461 0.020 2 1068 111 113 PHE HD1 H 7.424 0.020 3 1069 111 113 PHE HD2 H 7.424 0.020 3 1070 111 113 PHE CA C 61.480 0.200 1 1071 111 113 PHE CB C 38.423 0.200 1 1072 111 113 PHE CD1 C 132.141 0.200 3 1073 111 113 PHE CD2 C 132.140 0.200 3 1074 111 113 PHE N N 118.699 0.200 1 1075 112 114 VAL H H 8.424 0.020 1 1076 112 114 VAL HA H 4.611 0.020 1 1077 112 114 VAL HB H 2.038 0.020 1 1078 112 114 VAL HG1 H 0.978 0.020 1 1079 112 114 VAL HG2 H 0.867 0.020 1 1080 112 114 VAL CA C 64.719 0.200 1 1081 112 114 VAL CB C 31.371 0.200 1 1082 112 114 VAL CG1 C 20.981 0.200 1 1083 112 114 VAL CG2 C 21.382 0.200 1 1084 112 114 VAL N N 121.527 0.200 1 1085 113 115 ASP H H 9.048 0.020 1 1086 113 115 ASP HA H 4.447 0.020 1 1087 113 115 ASP HB2 H 2.887 0.020 2 1088 113 115 ASP HB3 H 2.630 0.020 2 1089 113 115 ASP CA C 56.678 0.200 1 1090 113 115 ASP CB C 39.280 0.200 1 1091 113 115 ASP N N 124.032 0.200 1 1092 114 116 ALA H H 7.505 0.020 1 1093 114 116 ALA HA H 4.467 0.020 1 1094 114 116 ALA HB H 1.432 0.020 1 1095 114 116 ALA CA C 51.878 0.200 1 1096 114 116 ALA CB C 18.613 0.200 1 1097 114 116 ALA N N 121.399 0.200 1 1098 115 117 GLY H H 7.895 0.020 1 1099 115 117 GLY HA2 H 4.414 0.020 2 1100 115 117 GLY HA3 H 3.700 0.020 2 1101 115 117 GLY CA C 45.103 0.200 1 1102 115 117 GLY N N 105.755 0.200 1 1103 116 118 VAL H H 8.095 0.020 1 1104 116 118 VAL HA H 4.020 0.020 1 1105 116 118 VAL HB H 1.949 0.020 1 1106 116 118 VAL HG1 H 1.201 0.020 1 1107 116 118 VAL HG2 H 1.053 0.020 1 1108 116 118 VAL CA C 61.601 0.200 1 1109 116 118 VAL CB C 31.739 0.200 1 1110 116 118 VAL CG1 C 21.181 0.200 1 1111 116 118 VAL CG2 C 21.774 0.200 1 1112 116 118 VAL N N 124.542 0.200 1 1113 117 119 LYS H H 9.102 0.020 1 1114 117 119 LYS HA H 4.183 0.020 1 1115 117 119 LYS HB2 H 1.960 0.020 2 1116 117 119 LYS HB3 H 1.878 0.020 2 1117 117 119 LYS HG2 H 1.724 0.020 2 1118 117 119 LYS HG3 H 1.589 0.020 2 1119 117 119 LYS HD2 H 1.702 0.020 2 1120 117 119 LYS HD3 H 1.798 0.020 2 1121 117 119 LYS CA C 57.085 0.200 1 1122 117 119 LYS CB C 31.812 0.200 1 1123 117 119 LYS CG C 25.215 0.200 1 1124 117 119 LYS CD C 29.005 0.200 1 1125 117 119 LYS N N 128.363 0.200 1 1126 118 120 GLY H H 9.300 0.020 1 1127 118 120 GLY HA2 H 3.807 0.020 2 1128 118 120 GLY HA3 H 3.356 0.020 2 1129 118 120 GLY CA C 47.668 0.200 1 1130 118 120 GLY N N 116.049 0.200 1 1131 119 121 GLU H H 9.501 0.020 1 1132 119 121 GLU HA H 4.226 0.020 1 1133 119 121 GLU HB2 H 2.069 0.020 2 1134 119 121 GLU HB3 H 1.984 0.020 2 1135 119 121 GLU HG2 H 2.370 0.020 2 1136 119 121 GLU HG3 H 2.456 0.020 2 1137 119 121 GLU CA C 59.523 0.200 1 1138 119 121 GLU CB C 28.813 0.200 1 1139 119 121 GLU CG C 36.353 0.200 1 1140 119 121 GLU N N 118.512 0.200 1 1141 120 122 ASP H H 7.088 0.020 1 1142 120 122 ASP HA H 4.579 0.020 1 1143 120 122 ASP HB2 H 2.977 0.020 2 1144 120 122 ASP HB3 H 2.658 0.020 2 1145 120 122 ASP CA C 56.559 0.200 1 1146 120 122 ASP CB C 39.632 0.200 1 1147 120 122 ASP N N 121.262 0.200 1 1148 121 123 TYR H H 7.986 0.020 1 1149 121 123 TYR HA H 3.722 0.020 1 1150 121 123 TYR HB2 H 3.297 0.020 2 1151 121 123 TYR HB3 H 2.513 0.020 2 1152 121 123 TYR CA C 62.151 0.200 1 1153 121 123 TYR CB C 38.002 0.200 1 1154 121 123 TYR N N 123.619 0.200 1 1155 122 124 ASP H H 8.812 0.020 1 1156 122 124 ASP HA H 4.254 0.020 1 1157 122 124 ASP HB2 H 2.764 0.020 2 1158 122 124 ASP HB3 H 2.663 0.020 2 1159 122 124 ASP CA C 57.122 0.200 1 1160 122 124 ASP CB C 39.611 0.200 1 1161 122 124 ASP N N 119.702 0.200 1 1162 123 125 ALA H H 7.696 0.020 1 1163 123 125 ALA HA H 4.226 0.020 1 1164 123 125 ALA HB H 1.566 0.020 1 1165 123 125 ALA CA C 54.230 0.200 1 1166 123 125 ALA CB C 18.126 0.200 1 1167 123 125 ALA N N 121.138 0.200 1 1168 124 126 ALA H H 7.935 0.020 1 1169 124 126 ALA HA H 4.106 0.020 1 1170 124 126 ALA HB H 1.442 0.020 1 1171 124 126 ALA CA C 54.326 0.200 1 1172 124 126 ALA CB C 18.565 0.200 1 1173 124 126 ALA N N 120.299 0.200 1 1174 125 127 TRP H H 8.948 0.020 1 1175 125 127 TRP HA H 3.476 0.020 1 1176 125 127 TRP HB2 H 3.117 0.020 2 1177 125 127 TRP HB3 H 2.922 0.020 2 1178 125 127 TRP HD1 H 6.999 0.020 1 1179 125 127 TRP HE1 H 10.047 0.020 1 1180 125 127 TRP HE3 H 6.903 0.020 1 1181 125 127 TRP HZ2 H 7.433 0.020 1 1182 125 127 TRP HZ3 H 6.793 0.020 1 1183 125 127 TRP HH2 H 7.335 0.020 1 1184 125 127 TRP CA C 61.463 0.200 1 1185 125 127 TRP CB C 28.377 0.200 1 1186 125 127 TRP CD1 C 127.479 0.200 1 1187 125 127 TRP CE3 C 119.825 0.200 1 1188 125 127 TRP CZ2 C 114.682 0.200 1 1189 125 127 TRP CZ3 C 121.905 0.200 1 1190 125 127 TRP CH2 C 124.379 0.200 1 1191 125 127 TRP N N 121.357 0.200 1 1192 125 127 TRP NE1 N 130.768 0.200 1 1193 126 128 ASN H H 7.024 0.020 1 1194 126 128 ASN HA H 4.843 0.020 1 1195 126 128 ASN HB2 H 3.097 0.020 2 1196 126 128 ASN HB3 H 2.648 0.020 2 1197 126 128 ASN HD21 H 7.226 0.020 2 1198 126 128 ASN HD22 H 7.739 0.020 2 1199 126 128 ASN CA C 52.522 0.200 1 1200 126 128 ASN CB C 40.070 0.200 1 1201 126 128 ASN N N 110.817 0.200 1 1202 126 128 ASN ND2 N 115.671 0.200 1 1203 127 129 SER H H 7.831 0.020 1 1204 127 129 SER HA H 4.472 0.020 1 1205 127 129 SER HB2 H 4.335 0.020 2 1206 127 129 SER HB3 H 4.412 0.020 2 1207 127 129 SER CA C 58.535 0.200 1 1208 127 129 SER CB C 65.513 0.200 1 1209 127 129 SER N N 116.65 0.200 1 1210 128 130 PHE HA H 4.278 0.020 1 1211 128 130 PHE HB2 H 3.325 0.020 2 1212 128 130 PHE HB3 H 3.136 0.020 2 1213 128 130 PHE HD1 H 7.297 0.020 3 1214 128 130 PHE HD2 H 7.385 0.020 3 1215 128 130 PHE CA C 61.055 0.200 1 1216 128 130 PHE CB C 38.368 0.200 1 1217 128 130 PHE CD1 C 131.538 0.200 3 1218 128 130 PHE CD2 C 131.540 0.200 3 1219 129 131 VAL H H 8.340 0.020 1 1220 129 131 VAL HA H 3.714 0.020 1 1221 129 131 VAL HB H 2.012 0.020 1 1222 129 131 VAL HG1 H 0.984 0.020 1 1223 129 131 VAL HG2 H 1.116 0.020 1 1224 129 131 VAL CA C 65.672 0.200 1 1225 129 131 VAL CB C 31.778 0.200 1 1226 129 131 VAL CG1 C 20.482 0.200 1 1227 129 131 VAL CG2 C 22.319 0.200 1 1228 129 131 VAL N N 120.058 0.200 1 1229 130 132 VAL H H 7.163 0.020 1 1230 130 132 VAL HA H 3.511 0.020 1 1231 130 132 VAL HB H 1.972 0.020 1 1232 130 132 VAL HG1 H 0.669 0.020 1 1233 130 132 VAL HG2 H 0.690 0.020 1 1234 130 132 VAL CA C 66.834 0.200 1 1235 130 132 VAL CB C 31.224 0.200 1 1236 130 132 VAL CG1 C 20.651 0.200 1 1237 130 132 VAL CG2 C 25.571 0.200 1 1238 130 132 VAL N N 122.552 0.200 1 1239 131 133 LYS H H 7.852 0.020 1 1240 131 133 LYS HA H 3.756 0.020 1 1241 131 133 LYS HB2 H 1.784 0.020 2 1242 131 133 LYS HB3 H 1.784 0.020 2 1243 131 133 LYS HG2 H 1.455 0.020 2 1244 131 133 LYS HG3 H 1.309 0.020 2 1245 131 133 LYS HD2 H 1.629 0.020 2 1246 131 133 LYS HD3 H 1.573 0.020 2 1247 131 133 LYS HE2 H 2.919 0.020 2 1248 131 133 LYS HE3 H 2.919 0.020 2 1249 131 133 LYS CA C 59.734 0.200 1 1250 131 133 LYS CB C 31.518 0.200 1 1251 131 133 LYS CG C 24.734 0.200 1 1252 131 133 LYS CD C 29.047 0.200 1 1253 131 133 LYS CE C 41.852 0.200 1 1254 131 133 LYS N N 122.079 0.200 1 1255 132 134 SER H H 8.258 0.020 1 1256 132 134 SER HA H 4.155 0.020 1 1257 132 134 SER HB2 H 3.795 0.020 2 1258 132 134 SER HB3 H 3.795 0.020 2 1259 132 134 SER CA C 61.022 0.200 1 1260 132 134 SER CB C 62.309 0.200 1 1261 132 134 SER N N 115.836 0.200 1 1262 133 135 LEU H H 8.140 0.020 1 1263 133 135 LEU HA H 4.197 0.020 1 1264 133 135 LEU HB2 H 2.114 0.020 2 1265 133 135 LEU HB3 H 1.252 0.020 2 1266 133 135 LEU HG H 1.770 0.020 1 1267 133 135 LEU HD1 H 0.925 0.020 1 1268 133 135 LEU HD2 H 0.980 0.020 1 1269 133 135 LEU CA C 57.564 0.200 1 1270 133 135 LEU CB C 44.161 0.200 1 1271 133 135 LEU CG C 27.608 0.200 1 1272 133 135 LEU CD1 C 25.549 0.200 1 1273 133 135 LEU CD2 C 23.099 0.200 1 1274 133 135 LEU N N 124.754 0.200 1 1275 134 136 VAL H H 8.718 0.020 1 1276 134 136 VAL HA H 3.281 0.020 1 1277 134 136 VAL HB H 2.118 0.020 1 1278 134 136 VAL HG1 H 0.813 0.020 1 1279 134 136 VAL HG2 H 0.779 0.020 1 1280 134 136 VAL CA C 68.857 0.200 1 1281 134 136 VAL CB C 30.856 0.200 1 1282 134 136 VAL CG1 C 21.131 0.200 1 1283 134 136 VAL CG2 C 23.680 0.200 1 1284 134 136 VAL N N 123.461 0.200 1 1285 135 137 ALA H H 7.513 0.020 1 1286 135 137 ALA HA H 4.164 0.020 1 1287 135 137 ALA HB H 1.550 0.020 1 1288 135 137 ALA CA C 54.929 0.200 1 1289 135 137 ALA CB C 17.426 0.200 1 1290 135 137 ALA N N 121.739 0.200 1 1291 136 138 GLN H H 8.473 0.020 1 1292 136 138 GLN HA H 4.076 0.020 1 1293 136 138 GLN HB2 H 2.206 0.020 2 1294 136 138 GLN HB3 H 2.126 0.020 2 1295 136 138 GLN HG2 H 2.520 0.020 2 1296 136 138 GLN HG3 H 2.402 0.020 2 1297 136 138 GLN CA C 59.109 0.200 1 1298 136 138 GLN CB C 29.085 0.200 1 1299 136 138 GLN CG C 33.860 0.200 1 1300 136 138 GLN N N 119.033 0.200 1 1301 137 139 GLN H H 7.995 0.020 1 1302 137 139 GLN HA H 3.512 0.020 1 1303 137 139 GLN HB2 H 2.113 0.020 2 1304 137 139 GLN HB3 H 2.113 0.020 2 1305 137 139 GLN HG2 H 2.447 0.020 2 1306 137 139 GLN HG3 H 1.143 0.020 2 1307 137 139 GLN CA C 59.882 0.200 1 1308 137 139 GLN CB C 30.843 0.200 1 1309 137 139 GLN CG C 35.406 0.200 1 1310 137 139 GLN N N 119.734 0.200 1 1311 138 140 GLU H H 8.291 0.020 1 1312 138 140 GLU HA H 3.935 0.020 1 1313 138 140 GLU HB2 H 2.342 0.020 2 1314 138 140 GLU HB3 H 2.019 0.020 2 1315 138 140 GLU HG2 H 2.375 0.020 2 1316 138 140 GLU HG3 H 2.613 0.020 2 1317 138 140 GLU CA C 58.977 0.200 1 1318 138 140 GLU CB C 28.965 0.200 1 1319 138 140 GLU CG C 34.473 0.200 1 1320 138 140 GLU N N 121.309 0.200 1 1321 139 141 LYS H H 8.603 0.020 1 1322 139 141 LYS HA H 4.117 0.020 1 1323 139 141 LYS HB2 H 1.928 0.020 2 1324 139 141 LYS HB3 H 1.977 0.020 2 1325 139 141 LYS HG2 H 1.508 0.020 2 1326 139 141 LYS HG3 H 1.508 0.020 2 1327 139 141 LYS HD2 H 2.012 0.020 2 1328 139 141 LYS HD3 H 2.012 0.020 2 1329 139 141 LYS CA C 58.924 0.200 1 1330 139 141 LYS CB C 32.592 0.200 1 1331 139 141 LYS CG C 24.698 0.200 1 1332 139 141 LYS CD C 28.875 0.200 1 1333 139 141 LYS N N 122.121 0.200 1 1334 140 142 ALA H H 8.140 0.020 1 1335 140 142 ALA HA H 4.410 0.020 1 1336 140 142 ALA HB H 1.894 0.020 1 1337 140 142 ALA CA C 55.063 0.200 1 1338 140 142 ALA CB C 18.446 0.200 1 1339 140 142 ALA N N 120.286 0.200 1 1340 141 143 ALA H H 7.251 0.020 1 1341 141 143 ALA HA H 3.648 0.020 1 1342 141 143 ALA HB H 1.492 0.020 1 1343 141 143 ALA CA C 54.515 0.200 1 1344 141 143 ALA CB C 18.001 0.200 1 1345 141 143 ALA N N 116.994 0.200 1 1346 142 144 ALA H H 7.940 0.020 1 1347 142 144 ALA HA H 4.184 0.020 1 1348 142 144 ALA HB H 1.546 0.020 1 1349 142 144 ALA CA C 54.657 0.200 1 1350 142 144 ALA CB C 18.217 0.200 1 1351 142 144 ALA N N 121.272 0.200 1 1352 143 145 ASP H H 9.272 0.020 1 1353 143 145 ASP HA H 4.336 0.020 1 1354 143 145 ASP HB2 H 2.557 0.020 2 1355 143 145 ASP HB3 H 2.791 0.020 2 1356 143 145 ASP CA C 56.975 0.200 1 1357 143 145 ASP CB C 40.035 0.200 1 1358 143 145 ASP N N 121.599 0.200 1 1359 144 146 LEU HA H 4.111 0.020 1 1360 144 146 LEU HB2 H 1.049 0.020 2 1361 144 146 LEU HB3 H 1.303 0.020 2 1362 144 146 LEU HG H 1.426 0.020 1 1363 144 146 LEU HD1 H 0.468 0.020 2 1364 144 146 LEU HD2 H 0.468 0.020 2 1365 144 146 LEU CA C 54.547 0.200 1 1366 144 146 LEU CB C 41.055 0.200 1 1367 144 146 LEU CG C 26.857 0.200 1 1368 144 146 LEU CD2 C 22.587 0.200 2 1369 145 147 GLN H H 7.750 0.020 1 1370 145 147 GLN HA H 3.752 0.020 1 1371 145 147 GLN HB2 H 2.229 0.020 2 1372 145 147 GLN HB3 H 2.074 0.020 2 1373 145 147 GLN HG2 H 2.240 0.020 2 1374 145 147 GLN HG3 H 2.240 0.020 2 1375 145 147 GLN HE21 H 6.772 0.020 2 1376 145 147 GLN HE22 H 7.328 0.020 2 1377 145 147 GLN CA C 55.823 0.200 1 1378 145 147 GLN CB C 26.132 0.200 1 1379 145 147 GLN CG C 34.331 0.200 1 1380 145 147 GLN N N 116.94 0.200 1 1381 145 147 GLN NE2 N 113.243 0.200 1 1382 146 148 LEU H H 7.516 0.020 1 1383 146 148 LEU HA H 3.886 0.020 1 1384 146 148 LEU HB2 H 1.479 0.020 2 1385 146 148 LEU HB3 H 1.063 0.020 2 1386 146 148 LEU HG H 1.367 0.020 1 1387 146 148 LEU HD1 H 0.786 0.020 1 1388 146 148 LEU HD2 H 0.244 0.020 1 1389 146 148 LEU CA C 56.313 0.200 1 1390 146 148 LEU CB C 43.142 0.200 1 1391 146 148 LEU CG C 26.719 0.200 1 1392 146 148 LEU CD1 C 24.994 0.200 1 1393 146 148 LEU CD2 C 26.583 0.200 1 1394 146 148 LEU N N 119.399 0.200 1 1395 147 149 GLN H H 8.895 0.020 1 1396 147 149 GLN HA H 4.147 0.020 1 1397 147 149 GLN HB2 H 2.174 0.020 2 1398 147 149 GLN HB3 H 1.845 0.020 2 1399 147 149 GLN HG2 H 2.399 0.020 2 1400 147 149 GLN HG3 H 2.340 0.020 2 1401 147 149 GLN CA C 54.867 0.200 1 1402 147 149 GLN CB C 30.525 0.200 1 1403 147 149 GLN CG C 33.607 0.200 1 1404 147 149 GLN N N 123.118 0.200 1 1405 148 150 GLY H H 7.275 0.020 1 1406 148 150 GLY HA2 H 4.307 0.020 2 1407 148 150 GLY HA3 H 4.020 0.020 2 1408 148 150 GLY CA C 45.104 0.200 1 1409 148 150 GLY N N 106.555 0.200 1 1410 149 151 VAL H H 8.267 0.020 1 1411 149 151 VAL HA H 4.471 0.020 1 1412 149 151 VAL HB H 1.995 0.020 1 1413 149 151 VAL HG1 H 0.803 0.020 1 1414 149 151 VAL HG2 H 0.806 0.020 1 1415 149 151 VAL CA C 57.637 0.200 1 1416 149 151 VAL CB C 34.682 0.200 1 1417 149 151 VAL CG1 C 25.747 0.200 1 1418 149 151 VAL CG2 C 25.862 0.200 1 1419 149 151 VAL N N 110.03 0.200 1 1420 150 152 PRO HA H 4.810 0.020 1 1421 150 152 PRO HB2 H 2.405 0.020 2 1422 150 152 PRO HB3 H 1.844 0.020 2 1423 150 152 PRO HG2 H 1.343 0.020 2 1424 150 152 PRO HG3 H 1.133 0.020 2 1425 150 152 PRO HD2 H 3.643 0.020 2 1426 150 152 PRO HD3 H 3.253 0.020 2 1427 150 152 PRO CA C 62.144 0.200 1 1428 150 152 PRO CB C 34.926 0.200 1 1429 150 152 PRO CG C 23.730 0.200 1 1430 150 152 PRO CD C 51.100 0.200 1 1431 151 153 ALA H H 8.249 0.020 1 1432 151 153 ALA HA H 4.885 0.020 1 1433 151 153 ALA HB H 1.727 0.020 1 1434 151 153 ALA CA C 51.625 0.200 1 1435 151 153 ALA CB C 24.847 0.200 1 1436 151 153 ALA N N 123.567 0.200 1 1437 152 154 MET H H 8.610 0.020 1 1438 152 154 MET HA H 5.724 0.020 1 1439 152 154 MET HB2 H 1.958 0.020 2 1440 152 154 MET HB3 H 2.356 0.020 2 1441 152 154 MET HE H 2.105 0.020 1 1442 152 154 MET CA C 55.487 0.200 1 1443 152 154 MET CB C 36.830 0.200 1 1444 152 154 MET CE C 16.563 0.200 1 1445 152 154 MET N N 121.866 0.200 1 1446 153 155 TYR H H 9.685 0.020 1 1447 153 155 TYR HA H 5.754 0.020 1 1448 153 155 TYR HB2 H 2.886 0.020 2 1449 153 155 TYR HB3 H 2.886 0.020 2 1450 153 155 TYR HD1 H 7.078 0.020 3 1451 153 155 TYR HD2 H 7.078 0.020 3 1452 153 155 TYR HE1 H 6.887 0.020 3 1453 153 155 TYR HE2 H 6.887 0.020 3 1454 153 155 TYR CA C 56.208 0.200 1 1455 153 155 TYR CB C 42.990 0.200 1 1456 153 155 TYR CD1 C 132.413 0.200 3 1457 153 155 TYR CE1 C 118.482 0.200 3 1458 153 155 TYR N N 124.782 0.200 1 1459 154 156 VAL H H 9.441 0.020 1 1460 154 156 VAL HB H 2.020 0.020 1 1461 154 156 VAL HG2 H 0.974 0.020 2 1462 154 156 VAL CB C 34.660 0.200 1 1463 154 156 VAL CG2 C 22.461 0.200 2 1464 154 156 VAL N N 121.914 0.200 1 1465 155 157 ASN HA H 4.739 0.020 1 1466 155 157 ASN HB2 H 3.350 0.020 2 1467 155 157 ASN HB3 H 2.880 0.020 2 1468 155 157 ASN CA C 54.473 0.200 1 1469 155 157 ASN CB C 37.154 0.200 1 1470 156 158 GLY H H 9.354 0.020 1 1471 156 158 GLY HA2 H 4.340 0.020 2 1472 156 158 GLY HA3 H 3.390 0.020 2 1473 156 158 GLY CA C 46.186 0.200 1 1474 156 158 GLY N N 106.059 0.200 1 1475 157 159 LYS H H 7.877 0.020 1 1476 157 159 LYS HA H 4.552 0.020 1 1477 157 159 LYS HB2 H 1.291 0.020 2 1478 157 159 LYS HB3 H 1.056 0.020 2 1479 157 159 LYS HG2 H 0.932 0.020 2 1480 157 159 LYS HG3 H 0.804 0.020 2 1481 157 159 LYS HD2 H 1.522 0.020 2 1482 157 159 LYS HD3 H 1.522 0.020 2 1483 157 159 LYS HE2 H 2.886 0.020 2 1484 157 159 LYS HE3 H 2.886 0.020 2 1485 157 159 LYS CA C 56.755 0.200 1 1486 157 159 LYS CB C 36.788 0.200 1 1487 157 159 LYS CG C 24.613 0.200 1 1488 157 159 LYS CD C 29.670 0.200 1 1489 157 159 LYS CE C 41.863 0.200 1 1490 157 159 LYS N N 114.357 0.200 1 1491 158 160 TYR H H 7.876 0.020 1 1492 158 160 TYR HA H 5.864 0.020 1 1493 158 160 TYR HB2 H 2.962 0.020 2 1494 158 160 TYR HB3 H 2.689 0.020 2 1495 158 160 TYR HD1 H 7.113 0.020 3 1496 158 160 TYR HD2 H 7.113 0.020 3 1497 158 160 TYR HE1 H 6.983 0.020 3 1498 158 160 TYR HE2 H 6.983 0.020 3 1499 158 160 TYR CA C 54.856 0.200 1 1500 158 160 TYR CB C 42.879 0.200 1 1501 158 160 TYR CD1 C 134.495 0.200 3 1502 158 160 TYR CE1 C 117.791 0.200 3 1503 158 160 TYR N N 117.9 0.200 1 1504 159 161 GLN H H 9.701 0.020 1 1505 159 161 GLN HA H 4.753 0.020 1 1506 159 161 GLN HB2 H 2.035 0.020 2 1507 159 161 GLN HB3 H 1.950 0.020 2 1508 159 161 GLN HG2 H 1.847 0.020 2 1509 159 161 GLN HG3 H 1.847 0.020 2 1510 159 161 GLN CA C 53.406 0.200 1 1511 159 161 GLN CB C 31.849 0.200 1 1512 159 161 GLN CG C 35.219 0.200 1 1513 159 161 GLN N N 125.094 0.200 1 1514 160 162 LEU H H 8.551 0.020 1 1515 160 162 LEU HA H 4.011 0.020 1 1516 160 162 LEU HB2 H 2.044 0.020 2 1517 160 162 LEU HB3 H 1.286 0.020 2 1518 160 162 LEU HG H 1.749 0.020 1 1519 160 162 LEU HD1 H 0.384 0.020 1 1520 160 162 LEU HD2 H 0.525 0.020 1 1521 160 162 LEU CA C 53.995 0.200 1 1522 160 162 LEU CB C 40.075 0.200 1 1523 160 162 LEU CG C 27.669 0.200 1 1524 160 162 LEU CD1 C 24.142 0.200 1 1525 160 162 LEU CD2 C 22.680 0.200 1 1526 160 162 LEU N N 131.941 0.200 1 1527 161 163 ASN H H 8.285 0.020 1 1528 161 163 ASN HA H 5.496 0.020 1 1529 161 163 ASN HB2 H 3.202 0.020 2 1530 161 163 ASN HB3 H 1.866 0.020 2 1531 161 163 ASN HD21 H 7.039 0.020 2 1532 161 163 ASN HD22 H 7.717 0.020 2 1533 161 163 ASN CA C 49.769 0.200 1 1534 161 163 ASN CB C 38.911 0.200 1 1535 161 163 ASN N N 118.639 0.200 1 1536 161 163 ASN ND2 N 113.316 0.200 1 1537 162 164 PRO HA H 4.789 0.020 1 1538 162 164 PRO HB2 H 2.668 0.020 2 1539 162 164 PRO HB3 H 2.493 0.020 2 1540 162 164 PRO HG2 H 2.437 0.020 2 1541 162 164 PRO HG3 H 2.437 0.020 2 1542 162 164 PRO HD2 H 4.253 0.020 2 1543 162 164 PRO HD3 H 3.559 0.020 2 1544 162 164 PRO CA C 64.774 0.200 1 1545 162 164 PRO CB C 32.178 0.200 1 1546 162 164 PRO CG C 27.814 0.200 1 1547 162 164 PRO CD C 50.682 0.200 1 1548 163 165 GLN H H 8.086 0.020 1 1549 163 165 GLN HA H 4.226 0.020 1 1550 163 165 GLN HB2 H 2.124 0.020 2 1551 163 165 GLN HB3 H 2.124 0.020 2 1552 163 165 GLN HG2 H 2.469 0.020 2 1553 163 165 GLN HG3 H 2.469 0.020 2 1554 163 165 GLN CA C 57.966 0.200 1 1555 163 165 GLN CB C 27.976 0.200 1 1556 163 165 GLN CG C 34.297 0.200 1 1557 163 165 GLN N N 116.006 0.200 1 1558 164 166 GLY H H 8.030 0.020 1 1559 164 166 GLY HA2 H 4.319 0.020 2 1560 164 166 GLY HA3 H 3.716 0.020 2 1561 164 166 GLY CA C 44.603 0.200 1 1562 164 166 GLY N N 107.393 0.200 1 1563 165 167 MET H H 7.451 0.020 1 1564 165 167 MET HA H 4.636 0.020 1 1565 165 167 MET HB2 H 2.598 0.020 2 1566 165 167 MET HB3 H 2.498 0.020 2 1567 165 167 MET HG2 H 2.272 0.020 2 1568 165 167 MET HG3 H 2.272 0.020 2 1569 165 167 MET HE H 1.831 0.020 1 1570 165 167 MET CA C 54.567 0.200 1 1571 165 167 MET CB C 34.464 0.200 1 1572 165 167 MET CG C 34.267 0.200 1 1573 165 167 MET CE C 19.191 0.200 1 1574 165 167 MET N N 119.802 0.200 1 1575 166 168 ASP H H 8.694 0.020 1 1576 166 168 ASP HA H 4.633 0.020 1 1577 166 168 ASP HB2 H 2.972 0.020 2 1578 166 168 ASP HB3 H 2.636 0.020 2 1579 166 168 ASP CA C 54.181 0.200 1 1580 166 168 ASP CB C 40.653 0.200 1 1581 166 168 ASP N N 121.681 0.200 1 1582 167 169 THR H H 7.860 0.020 1 1583 167 169 THR HA H 4.224 0.020 1 1584 167 169 THR HB H 4.371 0.020 1 1585 167 169 THR HG2 H 0.951 0.020 1 1586 167 169 THR CA C 60.340 0.200 1 1587 167 169 THR CB C 68.416 0.200 1 1588 167 169 THR CG2 C 21.648 0.200 1 1589 167 169 THR N N 112.609 0.200 1 1590 168 170 SER H H 8.739 0.020 1 1591 168 170 SER HA H 4.158 0.020 1 1592 168 170 SER HB2 H 3.961 0.020 2 1593 168 170 SER HB3 H 3.961 0.020 2 1594 168 170 SER CA C 60.874 0.200 1 1595 168 170 SER CB C 63.123 0.200 1 1596 168 170 SER N N 118.936 0.200 1 1597 169 171 ASN H H 7.341 0.020 1 1598 169 171 ASN HA H 4.773 0.020 1 1599 169 171 ASN HB2 H 2.878 0.020 2 1600 169 171 ASN HB3 H 2.798 0.020 2 1601 169 171 ASN HD21 H 7.165 0.020 2 1602 169 171 ASN HD22 H 7.797 0.020 2 1603 169 171 ASN CA C 52.348 0.200 1 1604 169 171 ASN CB C 40.692 0.200 1 1605 169 171 ASN N N 117.875 0.200 1 1606 169 171 ASN ND2 N 114.968 0.200 1 1607 170 172 MET H H 9.186 0.020 1 1608 170 172 MET HA H 4.600 0.020 1 1609 170 172 MET HB2 H 2.018 0.020 2 1610 170 172 MET HB3 H 2.515 0.020 2 1611 170 172 MET HG2 H 2.166 0.020 2 1612 170 172 MET HG3 H 2.835 0.020 2 1613 170 172 MET HE H 1.838 0.020 1 1614 170 172 MET CA C 57.233 0.200 1 1615 170 172 MET CB C 32.751 0.200 1 1616 170 172 MET CG C 32.759 0.200 1 1617 170 172 MET CE C 18.130 0.200 1 1618 170 172 MET N N 123.431 0.200 1 1619 171 173 ASP H H 8.232 0.020 1 1620 171 173 ASP HA H 4.493 0.020 1 1621 171 173 ASP HB2 H 2.681 0.020 2 1622 171 173 ASP HB3 H 2.816 0.020 2 1623 171 173 ASP CA C 57.506 0.200 1 1624 171 173 ASP CB C 39.788 0.200 1 1625 171 173 ASP N N 120.825 0.200 1 1626 172 174 VAL H H 7.872 0.020 1 1627 172 174 VAL HA H 3.778 0.020 1 1628 172 174 VAL HB H 2.139 0.020 1 1629 172 174 VAL HG1 H 1.068 0.020 1 1630 172 174 VAL HG2 H 1.018 0.020 1 1631 172 174 VAL CA C 65.539 0.200 1 1632 172 174 VAL CB C 31.855 0.200 1 1633 172 174 VAL CG1 C 21.094 0.200 1 1634 172 174 VAL CG2 C 22.007 0.200 1 1635 172 174 VAL N N 122.666 0.200 1 1636 173 175 PHE H H 8.250 0.020 1 1637 173 175 PHE HA H 4.380 0.020 1 1638 173 175 PHE HB2 H 3.821 0.020 2 1639 173 175 PHE HB3 H 3.212 0.020 2 1640 173 175 PHE HD1 H 7.123 0.020 3 1641 173 175 PHE HD2 H 7.123 0.020 3 1642 173 175 PHE CA C 61.464 0.200 1 1643 173 175 PHE CB C 39.274 0.200 1 1644 173 175 PHE CD1 C 132.300 0.200 3 1645 173 175 PHE CD2 C 132.300 0.200 3 1646 173 175 PHE N N 121.872 0.200 1 1647 174 176 VAL H H 8.138 0.020 1 1648 174 176 VAL HA H 3.043 0.020 1 1649 174 176 VAL HB H 2.070 0.020 1 1650 174 176 VAL HG1 H 0.876 0.020 1 1651 174 176 VAL HG2 H 1.178 0.020 1 1652 174 176 VAL CA C 66.903 0.200 1 1653 174 176 VAL CB C 31.371 0.200 1 1654 174 176 VAL CG1 C 21.552 0.200 1 1655 174 176 VAL CG2 C 24.330 0.200 1 1656 174 176 VAL N N 117.535 0.200 1 1657 175 177 ALA H H 7.396 0.020 1 1658 175 177 ALA HA H 4.126 0.020 1 1659 175 177 ALA HB H 1.508 0.020 1 1660 175 177 ALA CA C 54.768 0.200 1 1661 175 177 ALA CB C 18.015 0.200 1 1662 175 177 ALA N N 121.129 0.200 1 1663 176 178 GLN H H 8.721 0.020 1 1664 176 178 GLN HA H 4.079 0.020 1 1665 176 178 GLN HB2 H 2.264 0.020 2 1666 176 178 GLN HB3 H 2.146 0.020 2 1667 176 178 GLN HG2 H 2.303 0.020 2 1668 176 178 GLN HG3 H 2.721 0.020 2 1669 176 178 GLN HE21 H 7.108 0.020 2 1670 176 178 GLN HE22 H 7.533 0.020 2 1671 176 178 GLN CA C 58.962 0.200 1 1672 176 178 GLN CB C 28.049 0.200 1 1673 176 178 GLN CG C 34.486 0.200 1 1674 176 178 GLN N N 120.043 0.200 1 1675 176 178 GLN NE2 N 110.71 0.200 1 1676 177 179 TYR H H 9.002 0.020 1 1677 177 179 TYR HA H 3.591 0.020 1 1678 177 179 TYR HB2 H 2.785 0.020 2 1679 177 179 TYR HB3 H 2.314 0.020 2 1680 177 179 TYR HD1 H 6.573 0.020 3 1681 177 179 TYR HD2 H 6.573 0.020 3 1682 177 179 TYR HE1 H 6.719 0.020 3 1683 177 179 TYR HE2 H 6.719 0.020 3 1684 177 179 TYR CA C 61.562 0.200 1 1685 177 179 TYR CB C 37.978 0.200 1 1686 177 179 TYR CD1 C 132.595 0.200 3 1687 177 179 TYR CD2 C 132.590 0.200 3 1688 177 179 TYR CE1 C 116.882 0.200 3 1689 177 179 TYR CE2 C 116.880 0.200 3 1690 177 179 TYR N N 127.981 0.200 1 1691 178 180 ALA H H 8.392 0.020 1 1692 178 180 ALA HA H 4.030 0.020 1 1693 178 180 ALA HB H 1.367 0.020 1 1694 178 180 ALA CA C 55.405 0.200 1 1695 178 180 ALA CB C 17.969 0.200 1 1696 178 180 ALA N N 119.796 0.200 1 1697 179 181 ASP H H 8.379 0.020 1 1698 179 181 ASP HA H 4.419 0.020 1 1699 179 181 ASP HB2 H 2.769 0.020 2 1700 179 181 ASP HB3 H 2.602 0.020 2 1701 179 181 ASP CA C 57.296 0.200 1 1702 179 181 ASP CB C 41.803 0.200 1 1703 179 181 ASP N N 117.823 0.200 1 1704 180 182 THR H H 8.255 0.020 1 1705 180 182 THR HA H 4.179 0.020 1 1706 180 182 THR HB H 3.613 0.020 1 1707 180 182 THR HG2 H 0.909 0.020 1 1708 180 182 THR CA C 67.378 0.200 1 1709 180 182 THR CB C 67.733 0.200 1 1710 180 182 THR CG2 C 21.412 0.200 1 1711 180 182 THR N N 117.846 0.200 1 1712 181 183 VAL H H 7.772 0.020 1 1713 181 183 VAL HA H 3.181 0.020 1 1714 181 183 VAL HB H 2.168 0.020 1 1715 181 183 VAL HG1 H 0.865 0.020 1 1716 181 183 VAL HG2 H 1.036 0.020 1 1717 181 183 VAL CA C 67.780 0.200 1 1718 181 183 VAL CB C 30.931 0.200 1 1719 181 183 VAL CG1 C 23.028 0.200 1 1720 181 183 VAL CG2 C 23.973 0.200 1 1721 181 183 VAL N N 120.101 0.200 1 1722 182 184 LYS H H 7.758 0.020 1 1723 182 184 LYS HA H 3.630 0.020 1 1724 182 184 LYS HB2 H 2.016 0.020 2 1725 182 184 LYS HB3 H 1.913 0.020 2 1726 182 184 LYS CA C 60.361 0.200 1 1727 182 184 LYS CB C 32.280 0.200 1 1728 182 184 LYS N N 119.144 0.200 1 1729 183 185 GLN H H 8.114 0.020 1 1730 183 185 GLN HA H 3.985 0.020 1 1731 183 185 GLN HB2 H 2.004 0.020 2 1732 183 185 GLN HB3 H 1.931 0.020 2 1733 183 185 GLN HG2 H 2.192 0.020 2 1734 183 185 GLN HG3 H 2.626 0.020 2 1735 183 185 GLN HE21 H 7.643 0.020 2 1736 183 185 GLN HE22 H 6.999 0.020 2 1737 183 185 GLN CA C 59.283 0.200 1 1738 183 185 GLN CB C 29.323 0.200 1 1739 183 185 GLN CG C 35.289 0.200 1 1740 183 185 GLN N N 116.269 0.200 1 1741 183 185 GLN NE2 N 114.494 0.200 1 1742 184 186 LEU H H 8.000 0.020 1 1743 184 186 LEU HA H 3.635 0.020 1 1744 184 186 LEU HB2 H 1.795 0.020 2 1745 184 186 LEU HB3 H 0.814 0.020 2 1746 184 186 LEU HG H 1.311 0.020 1 1747 184 186 LEU HD1 H 0.197 0.020 1 1748 184 186 LEU HD2 H -1.059 0.020 1 1749 184 186 LEU CA C 57.041 0.200 1 1750 184 186 LEU CB C 42.060 0.200 1 1751 184 186 LEU CG C 24.820 0.200 1 1752 184 186 LEU CD1 C 26.171 0.200 1 1753 184 186 LEU CD2 C 18.659 0.200 1 1754 184 186 LEU N N 119.688 0.200 1 1755 185 187 VAL H H 8.494 0.020 1 1756 185 187 VAL HA H 3.512 0.020 1 1757 185 187 VAL HB H 2.191 0.020 1 1758 185 187 VAL HG1 H 0.979 0.020 2 1759 185 187 VAL HG2 H 1.003 0.020 2 1760 185 187 VAL CA C 65.742 0.200 1 1761 185 187 VAL CB C 31.564 0.200 1 1762 185 187 VAL CG1 C 21.669 0.200 2 1763 185 187 VAL CG2 C 24.288 0.200 2 1764 185 187 VAL N N 121.017 0.200 1 1765 186 188 GLU H H 7.541 0.020 1 1766 186 188 GLU HA H 4.120 0.020 1 1767 186 188 GLU HB2 H 2.033 0.020 2 1768 186 188 GLU HB3 H 2.097 0.020 2 1769 186 188 GLU HG2 H 2.219 0.020 2 1770 186 188 GLU HG3 H 2.527 0.020 2 1771 186 188 GLU CA C 57.159 0.200 1 1772 186 188 GLU CB C 29.789 0.200 1 1773 186 188 GLU CG C 36.842 0.200 1 1774 186 188 GLU N N 117.535 0.200 1 1775 187 189 LYS H H 7.358 0.020 1 1776 187 189 LYS HA H 4.126 0.020 1 1777 187 189 LYS HB2 H 1.930 0.020 2 1778 187 189 LYS HB3 H 1.930 0.020 2 1779 187 189 LYS HG2 H 1.573 0.020 2 1780 187 189 LYS HG3 H 1.496 0.020 2 1781 187 189 LYS HD2 H 1.361 0.020 2 1782 187 189 LYS HD3 H 1.423 0.020 2 1783 187 189 LYS CA C 57.748 0.200 1 1784 187 189 LYS CB C 32.718 0.200 1 1785 187 189 LYS CG C 24.785 0.200 1 1786 187 189 LYS CD C 29.116 0.200 1 1787 187 189 LYS N N 121.929 0.200 1 1788 188 190 LYS H H 7.883 0.020 1 1789 188 190 LYS HA H 4.038 0.020 1 1790 188 190 LYS HB2 H 1.915 0.020 2 1791 188 190 LYS HB3 H 1.915 0.020 2 1792 188 190 LYS HG2 H 1.457 0.020 2 1793 188 190 LYS HG3 H 1.457 0.020 2 1794 188 190 LYS CA C 58.005 0.200 1 1795 188 190 LYS CB C 32.844 0.200 1 1796 188 190 LYS CG C 24.958 0.200 1 1797 188 190 LYS N N 125.96 0.200 1 stop_ save_