data_19417 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of oxidised PaDsbA ; _BMRB_accession_number 19417 _BMRB_flat_file_name bmr19417.str _Entry_type original _Submission_date 2013-08-08 _Accession_date 2013-08-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rimmer Kieran . . 2 Mohanty Biswaranjan . . 3 Scanlon Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1009 "13C chemical shifts" 591 "15N chemical shifts" 176 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19413 KpDsbA 19414 'PaDsbA in complex form' stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs' _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 Rimmer Kieran . . 2 Mohanty Biswaranjan . . 3 Headey Stephen J. . 4 Vazirani Mansha . . 5 Shouldice Stephen R. . 6 Morton Craig . . 7 Martin Jennifer L. . 8 Simpson Jamie S. . 9 Scanlon Martin J. . stop_ _Journal_abbreviation 'PLOS One' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PaDsbA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PaDsbA $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 21152.434 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 190 _Mol_residue_sequence ; GDDYTAGKEYVELSSPVPVS QPGKIEVVELFWYGCPHCYA FEPTIVPWSEKLPADVHFVR LPALFGGIWNVHGQMFLTLE SMGVEHDVHNAVFEAIHKEH KKLATPEEMADFLAGKGVDK EKFLSTYNSFAIKGQMEKAK KLAMAYQVTGVPTMVVNGKY RFDIGSAGGPEETLKLADYL IEKERAAAKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 GLY 2 4 ASP 3 5 ASP 4 6 TYR 5 7 THR 6 8 ALA 7 9 GLY 8 10 LYS 9 11 GLU 10 12 TYR 11 13 VAL 12 14 GLU 13 15 LEU 14 16 SER 15 17 SER 16 18 PRO 17 19 VAL 18 20 PRO 19 21 VAL 20 22 SER 21 23 GLN 22 24 PRO 23 25 GLY 24 26 LYS 25 27 ILE 26 28 GLU 27 29 VAL 28 30 VAL 29 31 GLU 30 32 LEU 31 33 PHE 32 34 TRP 33 35 TYR 34 36 GLY 35 37 CYS 36 38 PRO 37 39 HIS 38 40 CYS 39 41 TYR 40 42 ALA 41 43 PHE 42 44 GLU 43 45 PRO 44 46 THR 45 47 ILE 46 48 VAL 47 49 PRO 48 50 TRP 49 51 SER 50 52 GLU 51 53 LYS 52 54 LEU 53 55 PRO 54 56 ALA 55 57 ASP 56 58 VAL 57 59 HIS 58 60 PHE 59 61 VAL 60 62 ARG 61 63 LEU 62 64 PRO 63 65 ALA 64 66 LEU 65 67 PHE 66 68 GLY 67 69 GLY 68 70 ILE 69 71 TRP 70 72 ASN 71 73 VAL 72 74 HIS 73 75 GLY 74 76 GLN 75 77 MET 76 78 PHE 77 79 LEU 78 80 THR 79 81 LEU 80 82 GLU 81 83 SER 82 84 MET 83 85 GLY 84 86 VAL 85 87 GLU 86 88 HIS 87 89 ASP 88 90 VAL 89 91 HIS 90 92 ASN 91 93 ALA 92 94 VAL 93 95 PHE 94 96 GLU 95 97 ALA 96 98 ILE 97 99 HIS 98 100 LYS 99 101 GLU 100 102 HIS 101 103 LYS 102 104 LYS 103 105 LEU 104 106 ALA 105 107 THR 106 108 PRO 107 109 GLU 108 110 GLU 109 111 MET 110 112 ALA 111 113 ASP 112 114 PHE 113 115 LEU 114 116 ALA 115 117 GLY 116 118 LYS 117 119 GLY 118 120 VAL 119 121 ASP 120 122 LYS 121 123 GLU 122 124 LYS 123 125 PHE 124 126 LEU 125 127 SER 126 128 THR 127 129 TYR 128 130 ASN 129 131 SER 130 132 PHE 131 133 ALA 132 134 ILE 133 135 LYS 134 136 GLY 135 137 GLN 136 138 MET 137 139 GLU 138 140 LYS 139 141 ALA 140 142 LYS 141 143 LYS 142 144 LEU 143 145 ALA 144 146 MET 145 147 ALA 146 148 TYR 147 149 GLN 148 150 VAL 149 151 THR 150 152 GLY 151 153 VAL 152 154 PRO 153 155 THR 154 156 MET 155 157 VAL 156 158 VAL 157 159 ASN 158 160 GLY 159 161 LYS 160 162 TYR 161 163 ARG 162 164 PHE 163 165 ASP 164 166 ILE 165 167 GLY 166 168 SER 167 169 ALA 168 170 GLY 169 171 GLY 170 172 PRO 171 173 GLU 172 174 GLU 173 175 THR 174 176 LEU 175 177 LYS 176 178 LEU 177 179 ALA 178 180 ASP 179 181 TYR 180 182 LEU 181 183 ILE 182 184 GLU 183 185 LYS 184 186 GLU 185 187 ARG 186 188 ALA 187 189 ALA 188 190 ALA 189 191 LYS 190 192 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19414 entity 100.00 190 100.00 100.00 1.63e-136 PDB 2MBT "Nmr Study Of Padsba" 100.00 190 100.00 100.00 1.63e-136 PDB 2MBU "Padsba Plus Mips-0000851 (3-[(2-methylbenzyl)sulfanyl]-4h-1,2,4- Triazol-4-amine)" 100.00 190 100.00 100.00 1.63e-136 DBJ BAK93072 "thiol:disulfide interchange protein [Pseudomonas aeruginosa NCGM2.S1]" 100.00 211 99.47 99.47 1.21e-136 DBJ BAP25402 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.21e-136 DBJ BAP54200 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.21e-136 DBJ BAQ43440 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.68e-136 DBJ BAR70987 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.21e-136 EMBL CAW30639 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa LESB58]" 100.00 211 99.47 99.47 1.21e-136 EMBL CCQ84537 "Periplasmic thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa 18A]" 100.00 211 99.47 99.47 1.21e-136 EMBL CDH74254 "Thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa MH38]" 100.00 211 99.47 99.47 1.21e-136 EMBL CDH80603 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa MH27]" 100.00 211 99.47 99.47 1.21e-136 EMBL CDI94111 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PA38182]" 100.00 211 99.47 99.47 1.21e-136 GB AAB41795 "DsbA [Pseudomonas aeruginosa PAO1]" 99.47 210 98.94 98.94 6.39e-135 GB AAD22452 "thiol:disulfide interchange protein DsbA precursor [Pseudomonas aeruginosa]" 99.47 210 98.94 98.94 6.39e-135 GB AAG08874 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PAO1]" 100.00 211 99.47 99.47 1.21e-136 GB AAT49872 "PA5489, partial [synthetic construct]" 99.47 212 99.47 99.47 2.68e-135 GB ABJ14875 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 211 99.47 99.47 1.21e-136 REF NP_254176 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PAO1]" 100.00 211 99.47 99.47 1.21e-136 REF WP_003096976 "MULTISPECIES: thiol:disulfide interchange protein DsbA [Pseudomonas]" 100.00 211 99.47 99.47 1.21e-136 REF WP_003155460 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa]" 100.00 211 98.42 98.95 2.95e-135 REF WP_009316028 "MULTISPECIES: thiol:disulfide interchange protein [Pseudomonas]" 100.00 211 99.47 99.47 1.68e-136 REF WP_012078052 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 97.89 98.42 1.11e-134 SP P0C2B2 "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" 100.00 211 99.47 99.47 1.21e-136 SP Q02DM0 "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" 100.00 211 99.47 99.47 1.21e-136 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 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity 'recombinant technology' . Escherichia coli K12 BL21(DE3)-Gold pET28a-PaDsbA 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 2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 pH 7.4 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal indirect . . . 1 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 PaDsbA _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 4 2 ASP HA H 4.552 0.020 1 2 4 2 ASP HB2 H 2.632 0.020 2 3 4 2 ASP HB3 H 2.473 0.020 2 4 4 2 ASP CA C 53.774 0.200 1 5 4 2 ASP CB C 41.207 0.200 1 6 5 3 ASP H H 8.028 0.020 1 7 5 3 ASP HA H 4.299 0.020 1 8 5 3 ASP HB2 H 2.312 0.020 2 9 5 3 ASP HB3 H 2.137 0.020 2 10 5 3 ASP CA C 54.010 0.200 1 11 5 3 ASP CB C 41.205 0.200 1 12 5 3 ASP N N 120.548 0.200 1 13 6 4 TYR H H 7.271 0.020 1 14 6 4 TYR HA H 4.548 0.020 1 15 6 4 TYR HB2 H 2.824 0.020 2 16 6 4 TYR HB3 H 2.206 0.020 2 17 6 4 TYR HD1 H 5.996 0.020 3 18 6 4 TYR HD2 H 5.996 0.020 3 19 6 4 TYR HE1 H 6.517 0.020 3 20 6 4 TYR HE2 H 6.517 0.020 3 21 6 4 TYR CA C 56.505 0.200 1 22 6 4 TYR CB C 40.878 0.200 1 23 6 4 TYR CD1 C 132.707 0.200 3 24 6 4 TYR CE1 C 117.471 0.200 3 25 6 4 TYR N N 117.810 0.200 1 26 7 5 THR H H 10.149 0.020 1 27 7 5 THR HA H 4.476 0.020 1 28 7 5 THR HB H 3.994 0.020 1 29 7 5 THR HG2 H 1.206 0.020 1 30 7 5 THR CA C 61.663 0.200 1 31 7 5 THR CB C 70.520 0.200 1 32 7 5 THR CG2 C 20.493 0.200 1 33 7 5 THR N N 122.034 0.200 1 34 8 6 ALA H H 8.801 0.020 1 35 8 6 ALA HA H 2.896 0.020 1 36 8 6 ALA HB H 1.336 0.020 1 37 8 6 ALA CA C 53.125 0.200 1 38 8 6 ALA CB C 17.356 0.200 1 39 8 6 ALA N N 132.073 0.200 1 40 9 7 GLY H H 8.931 0.020 1 41 9 7 GLY HA2 H 4.368 0.020 2 42 9 7 GLY HA3 H 3.579 0.020 2 43 9 7 GLY CA C 44.882 0.200 1 44 9 7 GLY N N 113.860 0.200 1 45 10 8 LYS H H 8.181 0.020 1 46 10 8 LYS HA H 4.532 0.020 1 47 10 8 LYS HB2 H 2.044 0.020 2 48 10 8 LYS HB3 H 1.651 0.020 2 49 10 8 LYS HG2 H 1.343 0.020 2 50 10 8 LYS HG3 H 1.255 0.020 2 51 10 8 LYS CA C 56.620 0.200 1 52 10 8 LYS CB C 32.309 0.200 1 53 10 8 LYS CG C 24.822 0.200 1 54 10 8 LYS N N 123.252 0.200 1 55 11 9 GLU H H 9.284 0.020 1 56 11 9 GLU HA H 4.235 0.020 1 57 11 9 GLU HB2 H 2.134 0.020 2 58 11 9 GLU HB3 H 2.028 0.020 2 59 11 9 GLU HG2 H 2.910 0.020 2 60 11 9 GLU HG3 H 2.492 0.020 2 61 11 9 GLU CA C 59.757 0.200 1 62 11 9 GLU CB C 29.351 0.200 1 63 11 9 GLU CG C 36.868 0.200 1 64 11 9 GLU N N 119.050 0.200 1 65 12 10 TYR H H 7.223 0.020 1 66 12 10 TYR HA H 5.247 0.020 1 67 12 10 TYR HB2 H 2.848 0.020 2 68 12 10 TYR HB3 H 2.694 0.020 2 69 12 10 TYR HD1 H 6.716 0.020 3 70 12 10 TYR HD2 H 6.716 0.020 3 71 12 10 TYR HE1 H 6.531 0.020 3 72 12 10 TYR HE2 H 6.531 0.020 3 73 12 10 TYR CA C 54.126 0.200 1 74 12 10 TYR CB C 41.437 0.200 1 75 12 10 TYR CD1 C 132.797 0.200 3 76 12 10 TYR CE1 C 117.070 0.200 3 77 12 10 TYR N N 109.679 0.200 1 78 13 11 VAL H H 9.311 0.020 1 79 13 11 VAL HA H 4.468 0.020 1 80 13 11 VAL HB H 2.000 0.020 1 81 13 11 VAL HG1 H 0.938 0.020 1 82 13 11 VAL HG2 H 0.956 0.020 1 83 13 11 VAL CA C 60.116 0.200 1 84 13 11 VAL CB C 35.408 0.200 1 85 13 11 VAL CG1 C 20.852 0.200 1 86 13 11 VAL CG2 C 20.701 0.200 1 87 13 11 VAL N N 118.530 0.200 1 88 14 12 GLU H H 9.260 0.020 1 89 14 12 GLU HA H 5.206 0.020 1 90 14 12 GLU HB2 H 2.124 0.020 2 91 14 12 GLU HB3 H 2.359 0.020 2 92 14 12 GLU HG2 H 2.366 0.020 2 93 14 12 GLU HG3 H 2.366 0.020 2 94 14 12 GLU CA C 54.452 0.200 1 95 14 12 GLU CB C 30.407 0.200 1 96 14 12 GLU CG C 36.989 0.200 1 97 14 12 GLU N N 127.020 0.200 1 98 15 13 LEU H H 8.780 0.020 1 99 15 13 LEU HA H 4.238 0.020 1 100 15 13 LEU HB2 H 1.513 0.020 2 101 15 13 LEU HB3 H 1.580 0.020 2 102 15 13 LEU HG H 1.543 0.020 1 103 15 13 LEU HD1 H 0.944 0.020 1 104 15 13 LEU HD2 H 0.930 0.020 1 105 15 13 LEU CA C 54.752 0.200 1 106 15 13 LEU CB C 41.101 0.200 1 107 15 13 LEU CG C 27.577 0.200 1 108 15 13 LEU CD1 C 25.262 0.200 1 109 15 13 LEU CD2 C 22.925 0.200 1 110 15 13 LEU N N 128.244 0.200 1 111 16 14 SER HA H 4.200 0.020 1 112 16 14 SER HB2 H 3.960 0.020 2 113 16 14 SER HB3 H 3.960 0.020 2 114 16 14 SER CA C 60.761 0.200 1 115 16 14 SER CB C 62.442 0.200 1 116 17 15 SER H H 7.742 0.020 1 117 17 15 SER HA H 4.958 0.020 1 118 17 15 SER HB2 H 3.659 0.020 2 119 17 15 SER HB3 H 3.844 0.020 2 120 17 15 SER CA C 54.407 0.200 1 121 17 15 SER CB C 63.309 0.200 1 122 17 15 SER N N 115.680 0.200 1 123 18 16 PRO HA H 4.524 0.020 1 124 18 16 PRO HB2 H 2.193 0.020 2 125 18 16 PRO HB3 H 1.823 0.020 2 126 18 16 PRO HG2 H 1.945 0.020 2 127 18 16 PRO HG3 H 2.037 0.020 2 128 18 16 PRO HD2 H 3.682 0.020 2 129 18 16 PRO HD3 H 3.682 0.020 2 130 18 16 PRO CA C 62.397 0.200 1 131 18 16 PRO CB C 32.399 0.200 1 132 18 16 PRO CG C 27.166 0.200 1 133 18 16 PRO CD C 50.522 0.200 1 134 19 17 VAL H H 9.348 0.020 1 135 19 17 VAL HA H 4.341 0.020 1 136 19 17 VAL HB H 2.084 0.020 1 137 19 17 VAL HG1 H 0.933 0.020 1 138 19 17 VAL HG2 H 0.950 0.020 1 139 19 17 VAL CA C 59.279 0.200 1 140 19 17 VAL CB C 34.679 0.200 1 141 19 17 VAL CG1 C 20.036 0.200 1 142 19 17 VAL CG2 C 22.556 0.200 1 143 19 17 VAL N N 128.628 0.200 1 144 20 18 PRO HA H 4.364 0.020 1 145 20 18 PRO HB2 H 2.307 0.020 2 146 20 18 PRO HB3 H 1.784 0.020 2 147 20 18 PRO HG2 H 1.935 0.020 2 148 20 18 PRO HG3 H 2.033 0.020 2 149 20 18 PRO HD2 H 3.589 0.020 2 150 20 18 PRO HD3 H 3.877 0.020 2 151 20 18 PRO CA C 62.784 0.200 1 152 20 18 PRO CB C 31.943 0.200 1 153 20 18 PRO CG C 27.452 0.200 1 154 20 18 PRO CD C 50.807 0.200 1 155 21 19 VAL H H 7.994 0.020 1 156 21 19 VAL HA H 4.333 0.020 1 157 21 19 VAL HB H 2.316 0.020 1 158 21 19 VAL HG1 H 0.962 0.020 1 159 21 19 VAL HG2 H 0.851 0.020 1 160 21 19 VAL CA C 60.480 0.200 1 161 21 19 VAL CB C 32.778 0.200 1 162 21 19 VAL CG1 C 20.979 0.200 1 163 21 19 VAL CG2 C 17.463 0.200 1 164 21 19 VAL N N 116.928 0.200 1 165 22 20 SER H H 8.675 0.020 1 166 22 20 SER HA H 4.120 0.020 1 167 22 20 SER HB2 H 4.052 0.020 2 168 22 20 SER HB3 H 3.969 0.020 2 169 22 20 SER CA C 60.773 0.200 1 170 22 20 SER CB C 63.502 0.200 1 171 22 20 SER N N 116.820 0.200 1 172 23 21 GLN H H 7.389 0.020 1 173 23 21 GLN HB2 H 1.371 0.020 2 174 23 21 GLN HB3 H 1.645 0.020 2 175 23 21 GLN HG2 H 1.683 0.020 2 176 23 21 GLN HG3 H 1.883 0.020 2 177 23 21 GLN CA C 52.025 0.200 1 178 23 21 GLN CB C 29.097 0.200 1 179 23 21 GLN CG C 32.626 0.200 1 180 23 21 GLN N N 119.850 0.200 1 181 24 22 PRO HA H 4.180 0.020 1 182 24 22 PRO HB2 H 1.864 0.020 2 183 24 22 PRO HB3 H 2.295 0.020 2 184 24 22 PRO HG2 H 1.949 0.020 2 185 24 22 PRO HG3 H 2.071 0.020 2 186 24 22 PRO HD2 H 3.624 0.020 2 187 24 22 PRO HD3 H 3.624 0.020 2 188 24 22 PRO CA C 63.480 0.200 1 189 24 22 PRO CB C 31.676 0.200 1 190 24 22 PRO CG C 27.140 0.200 1 191 24 22 PRO CD C 50.377 0.200 1 192 25 23 GLY HA2 H 4.870 0.020 2 193 25 23 GLY HA3 H 3.818 0.020 2 194 25 23 GLY CA C 44.787 0.200 1 195 26 24 LYS H H 7.640 0.020 1 196 26 24 LYS HA H 4.756 0.020 1 197 26 24 LYS HB2 H 1.646 0.020 2 198 26 24 LYS HB3 H 1.444 0.020 2 199 26 24 LYS HG2 H 1.190 0.020 2 200 26 24 LYS HG3 H 1.327 0.020 2 201 26 24 LYS HD2 H 0.868 0.020 2 202 26 24 LYS CA C 53.946 0.200 1 203 26 24 LYS CB C 36.439 0.200 1 204 26 24 LYS CG C 25.592 0.200 1 205 26 24 LYS N N 119.009 0.200 1 206 27 25 ILE H H 9.252 0.020 1 207 27 25 ILE HA H 4.296 0.020 1 208 27 25 ILE HB H 1.876 0.020 1 209 27 25 ILE HG12 H 1.731 0.020 2 210 27 25 ILE HG13 H 1.058 0.020 2 211 27 25 ILE HG2 H 0.878 0.020 1 212 27 25 ILE HD1 H 0.799 0.020 1 213 27 25 ILE CA C 60.697 0.200 1 214 27 25 ILE CB C 38.112 0.200 1 215 27 25 ILE CG1 C 28.155 0.200 1 216 27 25 ILE CG2 C 17.819 0.200 1 217 27 25 ILE CD1 C 13.454 0.200 1 218 27 25 ILE N N 125.179 0.200 1 219 28 26 GLU H H 8.342 0.020 1 220 28 26 GLU HA H 5.084 0.020 1 221 28 26 GLU HB2 H 2.401 0.020 2 222 28 26 GLU HB3 H 2.366 0.020 2 223 28 26 GLU HG2 H 2.211 0.020 2 224 28 26 GLU HG3 H 2.316 0.020 2 225 28 26 GLU CA C 55.554 0.200 1 226 28 26 GLU CB C 33.701 0.200 1 227 28 26 GLU CG C 38.567 0.200 1 228 28 26 GLU N N 131.429 0.200 1 229 29 27 VAL H H 9.135 0.020 1 230 29 27 VAL HA H 4.906 0.020 1 231 29 27 VAL HB H 2.210 0.020 1 232 29 27 VAL HG1 H 1.240 0.020 1 233 29 27 VAL HG2 H 1.201 0.020 1 234 29 27 VAL CA C 61.658 0.200 1 235 29 27 VAL CB C 34.928 0.200 1 236 29 27 VAL CG1 C 21.383 0.200 1 237 29 27 VAL CG2 C 22.268 0.200 1 238 29 27 VAL N N 128.565 0.200 1 239 30 28 VAL H H 9.116 0.020 1 240 30 28 VAL HA H 5.307 0.020 1 241 30 28 VAL HB H 1.724 0.020 1 242 30 28 VAL HG1 H 0.768 0.020 1 243 30 28 VAL HG2 H 0.852 0.020 1 244 30 28 VAL CA C 58.867 0.200 1 245 30 28 VAL CB C 35.629 0.200 1 246 30 28 VAL CG1 C 21.631 0.200 1 247 30 28 VAL CG2 C 20.906 0.200 1 248 30 28 VAL N N 126.980 0.200 1 249 31 29 GLU H H 8.423 0.020 1 250 31 29 GLU HA H 5.311 0.020 1 251 31 29 GLU HB2 H 2.228 0.020 2 252 31 29 GLU HB3 H 1.712 0.020 2 253 31 29 GLU CA C 53.780 0.200 1 254 31 29 GLU CB C 30.564 0.200 1 255 31 29 GLU N N 124.460 0.200 1 256 32 30 LEU H H 9.453 0.020 1 257 32 30 LEU HA H 6.002 0.020 1 258 32 30 LEU HB2 H 1.583 0.020 2 259 32 30 LEU HB3 H 1.420 0.020 2 260 32 30 LEU HG H 1.605 0.020 1 261 32 30 LEU HD1 H 0.879 0.020 1 262 32 30 LEU HD2 H 0.931 0.020 1 263 32 30 LEU CA C 54.769 0.200 1 264 32 30 LEU CB C 43.536 0.200 1 265 32 30 LEU CG C 29.232 0.200 1 266 32 30 LEU CD1 C 26.949 0.200 1 267 32 30 LEU CD2 C 26.884 0.200 1 268 32 30 LEU N N 128.080 0.200 1 269 33 31 PHE H H 8.213 0.020 1 270 33 31 PHE HA H 4.932 0.020 1 271 33 31 PHE HB2 H 3.112 0.020 2 272 33 31 PHE HB3 H 2.564 0.020 2 273 33 31 PHE HD1 H 6.609 0.020 3 274 33 31 PHE HD2 H 6.609 0.020 3 275 33 31 PHE HE1 H 5.907 0.020 3 276 33 31 PHE HE2 H 5.907 0.020 3 277 33 31 PHE CA C 55.199 0.200 1 278 33 31 PHE CB C 43.172 0.200 1 279 33 31 PHE CD1 C 130.430 0.200 3 280 33 31 PHE CE1 C 130.324 0.200 3 281 33 31 PHE N N 118.276 0.200 1 282 34 32 TRP H H 6.941 0.020 1 283 34 32 TRP HA H 5.022 0.020 1 284 34 32 TRP HB2 H 3.147 0.020 2 285 34 32 TRP HB3 H 2.468 0.020 2 286 34 32 TRP HD1 H 7.583 0.020 1 287 34 32 TRP HE3 H 6.186 0.020 1 288 34 32 TRP HZ2 H 7.169 0.020 1 289 34 32 TRP HH2 H 7.024 0.020 1 290 34 32 TRP CA C 54.195 0.200 1 291 34 32 TRP CB C 33.940 0.200 1 292 34 32 TRP CD1 C 124.982 0.200 1 293 34 32 TRP CE3 C 120.762 0.200 1 294 34 32 TRP CZ2 C 113.788 0.200 1 295 34 32 TRP CH2 C 125.068 0.200 1 296 34 32 TRP N N 121.775 0.200 1 297 34 32 TRP NE1 N 132.036 0.200 1 298 35 33 TYR H H 8.633 0.020 1 299 35 33 TYR HA H 4.085 0.020 1 300 35 33 TYR HB2 H 2.266 0.020 2 301 35 33 TYR HB3 H 1.768 0.020 2 302 35 33 TYR CA C 59.837 0.200 1 303 35 33 TYR CB C 39.884 0.200 1 304 35 33 TYR N N 130.626 0.200 1 305 36 34 GLY CA C 44.584 0.200 1 306 37 35 CYS H H 6.994 0.020 1 307 37 35 CYS HA H 4.934 0.020 1 308 37 35 CYS HB2 H 4.628 0.020 2 309 37 35 CYS HB3 H 3.726 0.020 2 310 37 35 CYS CA C 51.825 0.200 1 311 37 35 CYS CB C 45.562 0.200 1 312 37 35 CYS N N 124.086 0.200 1 313 38 36 PRO HA H 3.959 0.020 1 314 38 36 PRO HB2 H 1.970 0.020 2 315 38 36 PRO HB3 H 2.475 0.020 2 316 38 36 PRO HG2 H 2.170 0.020 2 317 38 36 PRO HG3 H 2.265 0.020 2 318 38 36 PRO HD2 H 4.487 0.020 2 319 38 36 PRO HD3 H 4.149 0.020 2 320 38 36 PRO CA C 66.315 0.200 1 321 38 36 PRO CB C 32.007 0.200 1 322 38 36 PRO CG C 27.758 0.200 1 323 38 36 PRO CD C 51.450 0.200 1 324 39 37 HIS HA H 4.559 0.020 1 325 39 37 HIS HB2 H 3.216 0.020 2 326 39 37 HIS HB3 H 3.039 0.020 2 327 39 37 HIS HD2 H 7.110 0.020 1 328 39 37 HIS CA C 58.398 0.200 1 329 39 37 HIS CB C 30.476 0.200 1 330 39 37 HIS CD2 C 117.880 0.200 1 331 40 38 CYS H H 9.040 0.020 1 332 40 38 CYS HA H 4.452 0.020 1 333 40 38 CYS HB2 H 3.076 0.020 2 334 40 38 CYS HB3 H 3.076 0.020 2 335 40 38 CYS CA C 63.756 0.200 1 336 40 38 CYS CB C 34.132 0.200 1 337 40 38 CYS N N 118.380 0.200 1 338 41 39 TYR H H 7.628 0.020 1 339 41 39 TYR HA H 3.587 0.020 1 340 41 39 TYR HB2 H 2.549 0.020 2 341 41 39 TYR HB3 H 2.595 0.020 2 342 41 39 TYR HD1 H 6.486 0.020 3 343 41 39 TYR HD2 H 6.486 0.020 3 344 41 39 TYR HE1 H 6.669 0.020 3 345 41 39 TYR HE2 H 6.669 0.020 3 346 41 39 TYR CA C 57.214 0.200 1 347 41 39 TYR CB C 37.053 0.200 1 348 41 39 TYR CD1 C 132.487 0.200 3 349 41 39 TYR CE1 C 117.503 0.200 3 350 41 39 TYR N N 122.134 0.200 1 351 42 40 ALA H H 7.908 0.020 1 352 42 40 ALA HA H 3.771 0.020 1 353 42 40 ALA HB H 1.417 0.020 1 354 42 40 ALA CA C 53.607 0.200 1 355 42 40 ALA CB C 18.085 0.200 1 356 42 40 ALA N N 119.531 0.200 1 357 43 41 PHE H H 7.418 0.020 1 358 43 41 PHE HA H 4.836 0.020 1 359 43 41 PHE HB2 H 3.499 0.020 2 360 43 41 PHE HB3 H 3.076 0.020 2 361 43 41 PHE HD1 H 7.185 0.020 3 362 43 41 PHE HD2 H 7.185 0.020 3 363 43 41 PHE HE1 H 6.855 0.020 3 364 43 41 PHE HE2 H 6.855 0.020 3 365 43 41 PHE CA C 54.655 0.200 1 366 43 41 PHE CB C 40.318 0.200 1 367 43 41 PHE CD1 C 130.421 0.200 3 368 43 41 PHE CE2 C 128.907 0.200 3 369 43 41 PHE N N 116.083 0.200 1 370 44 42 GLU H H 7.203 0.020 1 371 44 42 GLU HA H 4.208 0.020 1 372 44 42 GLU HB2 H 1.963 0.020 2 373 44 42 GLU HB3 H 1.930 0.020 2 374 44 42 GLU CA C 60.231 0.200 1 375 44 42 GLU CB C 26.540 0.200 1 376 44 42 GLU N N 122.153 0.200 1 377 45 43 PRO HA H 4.371 0.020 1 378 45 43 PRO HB2 H 2.184 0.020 2 379 45 43 PRO HB3 H 1.783 0.020 2 380 45 43 PRO HG2 H 1.928 0.020 2 381 45 43 PRO HG3 H 2.031 0.020 2 382 45 43 PRO HD2 H 3.567 0.020 2 383 45 43 PRO HD3 H 3.491 0.020 2 384 45 43 PRO CA C 64.362 0.200 1 385 45 43 PRO CB C 30.660 0.200 1 386 45 43 PRO CG C 27.353 0.200 1 387 45 43 PRO CD C 49.564 0.200 1 388 46 44 THR H H 7.541 0.020 1 389 46 44 THR HA H 4.164 0.020 1 390 46 44 THR HB H 4.004 0.020 1 391 46 44 THR HG2 H 1.078 0.020 1 392 46 44 THR CA C 63.887 0.200 1 393 46 44 THR CB C 68.527 0.200 1 394 46 44 THR CG2 C 22.492 0.200 1 395 46 44 THR N N 114.322 0.200 1 396 47 45 ILE H H 7.775 0.020 1 397 47 45 ILE HA H 3.819 0.020 1 398 47 45 ILE HB H 0.266 0.020 1 399 47 45 ILE HG12 H 0.943 0.020 2 400 47 45 ILE HG13 H 1.232 0.020 2 401 47 45 ILE HG2 H 0.547 0.020 1 402 47 45 ILE HD1 H 0.690 0.020 1 403 47 45 ILE CA C 63.232 0.200 1 404 47 45 ILE CB C 36.666 0.200 1 405 47 45 ILE CG1 C 29.631 0.200 1 406 47 45 ILE CG2 C 16.391 0.200 1 407 47 45 ILE CD1 C 13.892 0.200 1 408 47 45 ILE N N 121.539 0.200 1 409 48 46 VAL H H 7.988 0.020 1 410 48 46 VAL HA H 3.525 0.020 1 411 48 46 VAL HB H 2.024 0.020 1 412 48 46 VAL HG1 H 0.466 0.020 1 413 48 46 VAL HG2 H 0.800 0.020 1 414 48 46 VAL CA C 68.958 0.200 1 415 48 46 VAL CB C 28.267 0.200 1 416 48 46 VAL CG1 C 20.169 0.200 1 417 48 46 VAL CG2 C 23.973 0.200 1 418 48 46 VAL N N 123.137 0.200 1 419 49 47 PRO HA H 4.298 0.020 1 420 49 47 PRO HB2 H 2.240 0.020 2 421 49 47 PRO HB3 H 1.782 0.020 2 422 49 47 PRO HG2 H 2.020 0.020 2 423 49 47 PRO HG3 H 2.074 0.020 2 424 49 47 PRO HD2 H 3.365 0.020 2 425 49 47 PRO HD3 H 3.292 0.020 2 426 49 47 PRO CA C 65.268 0.200 1 427 49 47 PRO CB C 30.120 0.200 1 428 49 47 PRO CG C 28.173 0.200 1 429 49 47 PRO CD C 49.345 0.200 1 430 50 48 TRP H H 6.439 0.020 1 431 50 48 TRP HA H 4.076 0.020 1 432 50 48 TRP HB2 H 3.188 0.020 2 433 50 48 TRP HB3 H 3.240 0.020 2 434 50 48 TRP HD1 H 7.295 0.020 1 435 50 48 TRP HE1 H 11.188 0.020 1 436 50 48 TRP HE3 H 7.141 0.020 1 437 50 48 TRP HZ2 H 7.393 0.020 1 438 50 48 TRP HZ3 H 6.422 0.020 1 439 50 48 TRP HH2 H 6.777 0.020 1 440 50 48 TRP CA C 60.890 0.200 1 441 50 48 TRP CB C 29.217 0.200 1 442 50 48 TRP CD1 C 127.725 0.200 1 443 50 48 TRP CE3 C 119.812 0.200 1 444 50 48 TRP CZ2 C 115.801 0.200 1 445 50 48 TRP CZ3 C 119.752 0.200 1 446 50 48 TRP CH2 C 122.120 0.200 1 447 50 48 TRP N N 117.811 0.200 1 448 50 48 TRP NE1 N 134.365 0.200 1 449 51 49 SER H H 8.720 0.020 1 450 51 49 SER HA H 3.163 0.020 1 451 51 49 SER HB2 H 2.673 0.020 2 452 51 49 SER HB3 H 3.067 0.020 2 453 51 49 SER CA C 60.100 0.200 1 454 51 49 SER CB C 61.382 0.200 1 455 51 49 SER N N 116.676 0.200 1 456 52 50 GLU H H 7.325 0.020 1 457 52 50 GLU HA H 4.010 0.020 1 458 52 50 GLU HB2 H 2.025 0.020 2 459 52 50 GLU HB3 H 2.025 0.020 2 460 52 50 GLU HG2 H 2.163 0.020 2 461 52 50 GLU HG3 H 2.429 0.020 2 462 52 50 GLU CA C 57.485 0.200 1 463 52 50 GLU CB C 29.703 0.200 1 464 52 50 GLU CG C 36.546 0.200 1 465 52 50 GLU N N 122.412 0.200 1 466 53 51 LYS H H 6.979 0.020 1 467 53 51 LYS HA H 4.348 0.020 1 468 53 51 LYS HB2 H 1.912 0.020 2 469 53 51 LYS HB3 H 1.598 0.020 2 470 53 51 LYS HG2 H 1.366 0.020 2 471 53 51 LYS HG3 H 1.467 0.020 2 472 53 51 LYS HD2 H 1.649 0.020 2 473 53 51 LYS HD3 H 1.554 0.020 2 474 53 51 LYS CA C 54.602 0.200 1 475 53 51 LYS CB C 32.669 0.200 1 476 53 51 LYS CG C 24.544 0.200 1 477 53 51 LYS CD C 28.917 0.200 1 478 53 51 LYS N N 117.280 0.200 1 479 54 52 LEU H H 6.678 0.020 1 480 54 52 LEU HA H 4.018 0.020 1 481 54 52 LEU HB2 H 1.514 0.020 2 482 54 52 LEU HB3 H 0.992 0.020 2 483 54 52 LEU HG H 1.961 0.020 1 484 54 52 LEU HD1 H 0.296 0.020 1 485 54 52 LEU HD2 H -0.069 0.020 1 486 54 52 LEU CA C 53.186 0.200 1 487 54 52 LEU CB C 41.283 0.200 1 488 54 52 LEU CG C 33.505 0.200 1 489 54 52 LEU CD1 C 24.958 0.200 1 490 54 52 LEU CD2 C 21.181 0.200 1 491 54 52 LEU N N 122.880 0.200 1 492 55 53 PRO HA H 4.578 0.020 1 493 55 53 PRO HB2 H 2.316 0.020 2 494 55 53 PRO HB3 H 2.206 0.020 2 495 55 53 PRO HG2 H 1.992 0.020 2 496 55 53 PRO HG3 H 1.992 0.020 2 497 55 53 PRO HD2 H 3.741 0.020 2 498 55 53 PRO HD3 H 3.229 0.020 2 499 55 53 PRO CA C 61.916 0.200 1 500 55 53 PRO CB C 32.603 0.200 1 501 55 53 PRO CG C 27.184 0.200 1 502 55 53 PRO CD C 49.751 0.200 1 503 56 54 ALA H H 8.303 0.020 1 504 56 54 ALA HA H 4.186 0.020 1 505 56 54 ALA HB H 1.465 0.020 1 506 56 54 ALA CA C 53.868 0.200 1 507 56 54 ALA CB C 18.813 0.200 1 508 56 54 ALA N N 118.682 0.200 1 509 57 55 ASP H H 8.084 0.020 1 510 57 55 ASP HA H 4.588 0.020 1 511 57 55 ASP HB2 H 3.243 0.020 2 512 57 55 ASP HB3 H 2.530 0.020 2 513 57 55 ASP CA C 52.714 0.200 1 514 57 55 ASP CB C 38.595 0.200 1 515 57 55 ASP N N 114.550 0.200 1 516 58 56 VAL H H 7.805 0.020 1 517 58 56 VAL HA H 4.980 0.020 1 518 58 56 VAL HB H 1.974 0.020 1 519 58 56 VAL HG1 H 1.001 0.020 1 520 58 56 VAL HG2 H 0.840 0.020 1 521 58 56 VAL CA C 60.188 0.200 1 522 58 56 VAL CB C 33.543 0.200 1 523 58 56 VAL CG1 C 23.252 0.200 1 524 58 56 VAL CG2 C 22.468 0.200 1 525 58 56 VAL N N 120.660 0.200 1 526 59 57 HIS H H 9.090 0.020 1 527 59 57 HIS HA H 5.048 0.020 1 528 59 57 HIS HB2 H 3.083 0.020 2 529 59 57 HIS HB3 H 2.550 0.020 2 530 59 57 HIS HD2 H 6.951 0.020 1 531 59 57 HIS CA C 53.844 0.200 1 532 59 57 HIS CB C 33.129 0.200 1 533 59 57 HIS CD2 C 119.706 0.200 1 534 59 57 HIS N N 128.522 0.200 1 535 60 58 PHE H H 8.574 0.020 1 536 60 58 PHE HA H 5.463 0.020 1 537 60 58 PHE HB2 H 2.930 0.020 2 538 60 58 PHE HB3 H 2.696 0.020 2 539 60 58 PHE HD1 H 7.139 0.020 3 540 60 58 PHE HD2 H 7.139 0.020 3 541 60 58 PHE HE1 H 7.142 0.020 3 542 60 58 PHE HE2 H 7.142 0.020 3 543 60 58 PHE CA C 55.918 0.200 1 544 60 58 PHE CB C 40.650 0.200 1 545 60 58 PHE CD1 C 131.771 0.200 3 546 60 58 PHE CE1 C 130.491 0.200 3 547 60 58 PHE N N 128.950 0.200 1 548 61 59 VAL H H 8.831 0.020 1 549 61 59 VAL HA H 3.941 0.020 1 550 61 59 VAL HB H 1.777 0.020 1 551 61 59 VAL HG1 H 0.807 0.020 1 552 61 59 VAL HG2 H 0.706 0.020 1 553 61 59 VAL CA C 60.114 0.200 1 554 61 59 VAL CB C 35.812 0.200 1 555 61 59 VAL CG1 C 20.583 0.200 1 556 61 59 VAL CG2 C 20.811 0.200 1 557 61 59 VAL N N 129.680 0.200 1 558 62 60 ARG H H 8.332 0.020 1 559 62 60 ARG HA H 5.070 0.020 1 560 62 60 ARG HB2 H 1.980 0.020 2 561 62 60 ARG HB3 H 1.444 0.020 2 562 62 60 ARG HG2 H 1.597 0.020 2 563 62 60 ARG HG3 H 1.212 0.020 2 564 62 60 ARG HD2 H 2.901 0.020 2 565 62 60 ARG HD3 H 2.840 0.020 2 566 62 60 ARG HE H 7.040 0.020 1 567 62 60 ARG CA C 54.407 0.200 1 568 62 60 ARG CB C 33.326 0.200 1 569 62 60 ARG CG C 27.384 0.200 1 570 62 60 ARG CD C 44.724 0.200 1 571 62 60 ARG N N 123.685 0.200 1 572 62 60 ARG NE N 82.777 0.200 1 573 63 61 LEU H H 8.794 0.020 1 574 63 61 LEU HA H 5.076 0.020 1 575 63 61 LEU HB2 H 1.465 0.020 2 576 63 61 LEU HB3 H 1.375 0.020 2 577 63 61 LEU HG H 1.585 0.020 1 578 63 61 LEU HD1 H 1.029 0.020 1 579 63 61 LEU HD2 H 1.047 0.020 1 580 63 61 LEU CA C 49.832 0.200 1 581 63 61 LEU CB C 46.440 0.200 1 582 63 61 LEU CG C 26.555 0.200 1 583 63 61 LEU CD1 C 26.438 0.200 1 584 63 61 LEU CD2 C 23.954 0.200 1 585 63 61 LEU N N 121.580 0.200 1 586 64 62 PRO HA H 4.400 0.020 1 587 64 62 PRO HD2 H 3.718 0.020 2 588 64 62 PRO HD3 H 3.789 0.020 2 589 64 62 PRO CA C 60.247 0.200 1 590 64 62 PRO CB C 32.065 0.200 1 591 64 62 PRO CD C 48.913 0.200 1 592 65 63 ALA H H 7.530 0.020 1 593 65 63 ALA HA H 3.903 0.020 1 594 65 63 ALA HB H 0.504 0.020 1 595 65 63 ALA CA C 49.831 0.200 1 596 65 63 ALA CB C 18.883 0.200 1 597 65 63 ALA N N 123.090 0.200 1 598 66 64 LEU H H 8.317 0.020 1 599 66 64 LEU HA H 4.507 0.020 1 600 66 64 LEU HB2 H 1.724 0.020 2 601 66 64 LEU HB3 H 1.208 0.020 2 602 66 64 LEU HG H 1.565 0.020 1 603 66 64 LEU HD1 H 1.064 0.020 1 604 66 64 LEU HD2 H 0.833 0.020 1 605 66 64 LEU CA C 52.713 0.200 1 606 66 64 LEU CB C 38.638 0.200 1 607 66 64 LEU CG C 25.741 0.200 1 608 66 64 LEU CD1 C 28.770 0.200 1 609 66 64 LEU CD2 C 24.845 0.200 1 610 66 64 LEU N N 127.886 0.200 1 611 67 65 PHE H H 5.879 0.020 1 612 67 65 PHE HA H 4.692 0.020 1 613 67 65 PHE HB2 H 2.791 0.020 2 614 67 65 PHE HB3 H 1.279 0.020 2 615 67 65 PHE HD1 H 6.211 0.020 3 616 67 65 PHE HD2 H 6.211 0.020 3 617 67 65 PHE HE1 H 6.839 0.020 3 618 67 65 PHE HE2 H 6.839 0.020 3 619 67 65 PHE CA C 53.076 0.200 1 620 67 65 PHE CB C 36.320 0.200 1 621 67 65 PHE CD1 C 130.072 0.200 3 622 67 65 PHE CE1 C 129.931 0.200 3 623 67 65 PHE CZ C 129.891 0.200 1 624 67 65 PHE N N 120.270 0.200 1 625 68 66 GLY H H 8.139 0.020 1 626 68 66 GLY HA2 H 3.515 0.020 2 627 68 66 GLY HA3 H 4.445 0.020 2 628 68 66 GLY CA C 43.394 0.200 1 629 68 66 GLY N N 110.260 0.200 1 630 70 68 ILE HA H 4.085 0.020 1 631 70 68 ILE HB H 1.869 0.020 1 632 70 68 ILE HG12 H 1.009 0.020 2 633 70 68 ILE HG13 H 1.111 0.020 2 634 70 68 ILE HG2 H 0.983 0.020 1 635 70 68 ILE HD1 H 0.812 0.020 1 636 70 68 ILE CA C 60.942 0.200 1 637 70 68 ILE CB C 38.501 0.200 1 638 70 68 ILE CG1 C 28.220 0.200 1 639 70 68 ILE CG2 C 18.419 0.200 1 640 70 68 ILE CD1 C 13.542 0.200 1 641 71 69 TRP H H 7.899 0.020 1 642 71 69 TRP HA H 3.669 0.020 1 643 71 69 TRP HB2 H 3.215 0.020 2 644 71 69 TRP HB3 H 3.134 0.020 2 645 71 69 TRP HD1 H 6.664 0.020 1 646 71 69 TRP HE1 H 9.332 0.020 1 647 71 69 TRP HZ2 H 7.383 0.020 1 648 71 69 TRP HZ3 H 6.553 0.020 1 649 71 69 TRP HH2 H 7.267 0.020 1 650 71 69 TRP CA C 60.074 0.200 1 651 71 69 TRP CB C 26.477 0.200 1 652 71 69 TRP CD1 C 125.343 0.200 1 653 71 69 TRP CZ2 C 115.106 0.200 1 654 71 69 TRP CZ3 C 121.737 0.200 1 655 71 69 TRP CH2 C 122.973 0.200 1 656 71 69 TRP N N 121.400 0.200 1 657 71 69 TRP NE1 N 130.527 0.200 1 658 72 70 ASN H H 7.254 0.020 1 659 72 70 ASN HA H 4.510 0.020 1 660 72 70 ASN HB2 H 3.005 0.020 2 661 72 70 ASN HB3 H 2.810 0.020 2 662 72 70 ASN HD21 H 7.077 0.020 2 663 72 70 ASN HD22 H 7.520 0.020 2 664 72 70 ASN CA C 54.836 0.200 1 665 72 70 ASN CB C 36.031 0.200 1 666 72 70 ASN N N 121.037 0.200 1 667 72 70 ASN ND2 N 108.967 0.200 1 668 73 71 VAL H H 7.101 0.020 1 669 73 71 VAL HA H 4.120 0.020 1 670 73 71 VAL HB H 2.228 0.020 1 671 73 71 VAL HG1 H 1.072 0.020 1 672 73 71 VAL HG2 H 1.116 0.020 1 673 73 71 VAL CA C 65.122 0.200 1 674 73 71 VAL CB C 31.526 0.200 1 675 73 71 VAL CG1 C 21.177 0.200 1 676 73 71 VAL CG2 C 21.180 0.200 1 677 73 71 VAL N N 121.452 0.200 1 678 74 72 HIS H H 8.528 0.020 1 679 74 72 HIS HA H 4.867 0.020 1 680 74 72 HIS HB2 H 3.712 0.020 2 681 74 72 HIS HB3 H 3.712 0.020 2 682 74 72 HIS HD1 H 10.864 0.020 1 683 74 72 HIS HD2 H 7.097 0.020 1 684 74 72 HIS HE1 H 7.706 0.020 1 685 74 72 HIS CA C 57.383 0.200 1 686 74 72 HIS CB C 32.588 0.200 1 687 74 72 HIS CD2 C 114.436 0.200 1 688 74 72 HIS CE1 C 138.107 0.200 1 689 74 72 HIS N N 120.122 0.200 1 690 74 72 HIS NE2 N 186.474 0.200 1 691 75 73 GLY H H 8.573 0.020 1 692 75 73 GLY HA2 H 3.774 0.020 2 693 75 73 GLY HA3 H 3.774 0.020 2 694 75 73 GLY CA C 47.959 0.200 1 695 75 73 GLY N N 109.580 0.200 1 696 76 74 GLN H H 8.745 0.020 1 697 76 74 GLN HA H 3.989 0.020 1 698 76 74 GLN HB2 H 2.418 0.020 2 699 76 74 GLN HB3 H 2.265 0.020 2 700 76 74 GLN HG2 H 1.851 0.020 2 701 76 74 GLN HG3 H 1.218 0.020 2 702 76 74 GLN CA C 60.529 0.200 1 703 76 74 GLN CB C 26.852 0.200 1 704 76 74 GLN CG C 33.375 0.200 1 705 76 74 GLN N N 126.754 0.200 1 706 76 74 GLN NE2 N 111.791 0.200 1 707 77 75 MET H H 8.637 0.020 1 708 77 75 MET HA H 4.391 0.020 1 709 77 75 MET HB2 H 3.174 0.020 2 710 77 75 MET HB3 H 3.174 0.020 2 711 77 75 MET HG2 H 2.912 0.020 2 712 77 75 MET HG3 H 2.688 0.020 2 713 77 75 MET HE H 1.934 0.020 1 714 77 75 MET CA C 60.539 0.200 1 715 77 75 MET CB C 30.762 0.200 1 716 77 75 MET CG C 30.523 0.200 1 717 77 75 MET CE C 16.712 0.200 1 718 77 75 MET N N 123.857 0.200 1 719 78 76 PHE H H 8.666 0.020 1 720 78 76 PHE HA H 4.792 0.020 1 721 78 76 PHE HB2 H 3.425 0.020 2 722 78 76 PHE HB3 H 3.425 0.020 2 723 78 76 PHE HD1 H 7.223 0.020 3 724 78 76 PHE HD2 H 7.223 0.020 3 725 78 76 PHE CA C 62.303 0.200 1 726 78 76 PHE CB C 38.150 0.200 1 727 78 76 PHE CD1 C 131.692 0.200 3 728 78 76 PHE N N 120.356 0.200 1 729 79 77 LEU H H 8.516 0.020 1 730 79 77 LEU HA H 3.778 0.020 1 731 79 77 LEU HB2 H 1.886 0.020 2 732 79 77 LEU HB3 H 1.479 0.020 2 733 79 77 LEU HG H 2.118 0.020 1 734 79 77 LEU HD1 H 0.856 0.020 1 735 79 77 LEU HD2 H 1.106 0.020 1 736 79 77 LEU CA C 57.251 0.200 1 737 79 77 LEU CB C 41.817 0.200 1 738 79 77 LEU CG C 26.999 0.200 1 739 79 77 LEU CD1 C 26.267 0.200 1 740 79 77 LEU CD2 C 22.303 0.200 1 741 79 77 LEU N N 117.562 0.200 1 742 80 78 THR H H 8.216 0.020 1 743 80 78 THR HA H 4.531 0.020 1 744 80 78 THR HB H 3.594 0.020 1 745 80 78 THR HG2 H 0.870 0.020 1 746 80 78 THR CA C 67.249 0.200 1 747 80 78 THR CB C 67.760 0.200 1 748 80 78 THR CG2 C 22.538 0.200 1 749 80 78 THR N N 120.067 0.200 1 750 81 79 LEU H H 8.464 0.020 1 751 81 79 LEU HA H 4.126 0.020 1 752 81 79 LEU HB2 H 2.135 0.020 2 753 81 79 LEU HB3 H 1.303 0.020 2 754 81 79 LEU HG H 2.187 0.020 1 755 81 79 LEU HD1 H 0.936 0.020 1 756 81 79 LEU HD2 H 0.999 0.020 1 757 81 79 LEU CA C 57.616 0.200 1 758 81 79 LEU CB C 41.019 0.200 1 759 81 79 LEU CG C 27.078 0.200 1 760 81 79 LEU CD1 C 25.491 0.200 1 761 81 79 LEU CD2 C 22.819 0.200 1 762 81 79 LEU N N 122.718 0.200 1 763 82 80 GLU H H 8.482 0.020 1 764 82 80 GLU HA H 4.383 0.020 1 765 82 80 GLU HB2 H 1.902 0.020 2 766 82 80 GLU HB3 H 1.684 0.020 2 767 82 80 GLU HG2 H 1.690 0.020 2 768 82 80 GLU HG3 H 1.849 0.020 2 769 82 80 GLU CA C 58.454 0.200 1 770 82 80 GLU CB C 29.664 0.200 1 771 82 80 GLU CG C 37.297 0.200 1 772 82 80 GLU N N 119.138 0.200 1 773 83 81 SER H H 8.033 0.020 1 774 83 81 SER HA H 4.276 0.020 1 775 83 81 SER HB2 H 4.047 0.020 2 776 83 81 SER HB3 H 4.047 0.020 2 777 83 81 SER CA C 61.008 0.200 1 778 83 81 SER CB C 62.656 0.200 1 779 83 81 SER N N 117.167 0.200 1 780 84 82 MET H H 7.889 0.020 1 781 84 82 MET HA H 4.216 0.020 1 782 84 82 MET HB2 H 2.469 0.020 2 783 84 82 MET HB3 H 2.177 0.020 2 784 84 82 MET HG2 H 2.478 0.020 2 785 84 82 MET HG3 H 2.959 0.020 2 786 84 82 MET HE H 2.161 0.020 1 787 84 82 MET CA C 56.920 0.200 1 788 84 82 MET CB C 34.530 0.200 1 789 84 82 MET CG C 32.484 0.200 1 790 84 82 MET CE C 17.155 0.200 1 791 84 82 MET N N 118.297 0.200 1 792 85 83 GLY H H 7.978 0.020 1 793 85 83 GLY HA2 H 4.031 0.020 2 794 85 83 GLY HA3 H 3.995 0.020 2 795 85 83 GLY CA C 46.348 0.200 1 796 85 83 GLY N N 109.309 0.200 1 797 86 84 VAL H H 7.094 0.020 1 798 86 84 VAL HA H 4.261 0.020 1 799 86 84 VAL HB H 2.297 0.020 1 800 86 84 VAL HG1 H 1.065 0.020 1 801 86 84 VAL HG2 H 0.584 0.020 1 802 86 84 VAL CA C 61.016 0.200 1 803 86 84 VAL CB C 32.456 0.200 1 804 86 84 VAL CG1 C 21.172 0.200 1 805 86 84 VAL CG2 C 18.877 0.200 1 806 86 84 VAL N N 111.616 0.200 1 807 88 86 HIS HA H 4.369 0.020 1 808 88 86 HIS HB2 H 3.467 0.020 2 809 88 86 HIS HB3 H 3.246 0.020 2 810 88 86 HIS HD2 H 7.286 0.020 1 811 88 86 HIS CA C 60.613 0.200 1 812 88 86 HIS CB C 29.367 0.200 1 813 88 86 HIS CD2 C 119.022 0.200 1 814 91 89 HIS HA H 4.431 0.020 1 815 91 89 HIS HB2 H 3.155 0.020 2 816 91 89 HIS HB3 H 3.155 0.020 2 817 91 89 HIS HD2 H 7.189 0.020 1 818 91 89 HIS CA C 59.866 0.200 1 819 91 89 HIS CB C 30.309 0.200 1 820 91 89 HIS CD2 C 118.124 0.200 1 821 92 90 ASN H H 8.332 0.020 1 822 92 90 ASN HA H 4.802 0.020 1 823 92 90 ASN HB2 H 2.991 0.020 2 824 92 90 ASN HB3 H 2.850 0.020 2 825 92 90 ASN HD21 H 6.963 0.020 2 826 92 90 ASN HD22 H 7.938 0.020 2 827 92 90 ASN CA C 56.625 0.200 1 828 92 90 ASN CB C 38.464 0.200 1 829 92 90 ASN N N 116.709 0.200 1 830 92 90 ASN ND2 N 113.290 0.200 1 831 93 91 ALA H H 7.960 0.020 1 832 93 91 ALA HA H 4.271 0.020 1 833 93 91 ALA HB H 1.658 0.020 1 834 93 91 ALA CA C 54.618 0.200 1 835 93 91 ALA CB C 17.083 0.200 1 836 93 91 ALA N N 121.944 0.200 1 837 94 92 VAL H H 7.903 0.020 1 838 94 92 VAL HA H 3.107 0.020 1 839 94 92 VAL HB H 1.855 0.020 1 840 94 92 VAL HG1 H -0.533 0.020 1 841 94 92 VAL HG2 H 0.834 0.020 1 842 94 92 VAL CA C 66.822 0.200 1 843 94 92 VAL CB C 31.193 0.200 1 844 94 92 VAL CG1 C 20.160 0.200 1 845 94 92 VAL CG2 C 22.460 0.200 1 846 94 92 VAL N N 121.405 0.200 1 847 95 93 PHE HA H 3.909 0.020 1 848 95 93 PHE HB2 H 3.186 0.020 2 849 95 93 PHE HB3 H 2.552 0.020 2 850 95 93 PHE HD1 H 7.521 0.020 3 851 95 93 PHE HD2 H 7.521 0.020 3 852 95 93 PHE CA C 62.847 0.200 1 853 95 93 PHE CB C 39.390 0.200 1 854 95 93 PHE CD1 C 132.717 0.200 3 855 96 94 GLU H H 8.626 0.020 1 856 96 94 GLU HA H 3.748 0.020 1 857 96 94 GLU HB2 H 2.188 0.020 2 858 96 94 GLU HB3 H 2.090 0.020 2 859 96 94 GLU HG2 H 2.298 0.020 2 860 96 94 GLU HG3 H 2.573 0.020 2 861 96 94 GLU CA C 59.760 0.200 1 862 96 94 GLU CB C 29.447 0.200 1 863 96 94 GLU CG C 36.766 0.200 1 864 96 94 GLU N N 117.335 0.200 1 865 97 95 ALA H H 8.340 0.020 1 866 97 95 ALA HA H 3.792 0.020 1 867 97 95 ALA HB H 0.880 0.020 1 868 97 95 ALA CA C 54.198 0.200 1 869 97 95 ALA CB C 17.973 0.200 1 870 97 95 ALA N N 124.100 0.200 1 871 98 96 ILE H H 7.241 0.020 1 872 98 96 ILE HA H 3.872 0.020 1 873 98 96 ILE HB H 1.067 0.020 1 874 98 96 ILE HG12 H 1.133 0.020 2 875 98 96 ILE HG13 H 0.585 0.020 2 876 98 96 ILE HG2 H -0.033 0.020 1 877 98 96 ILE HD1 H -0.191 0.020 1 878 98 96 ILE CA C 63.238 0.200 1 879 98 96 ILE CB C 39.290 0.200 1 880 98 96 ILE CG1 C 27.491 0.200 1 881 98 96 ILE CG2 C 15.606 0.200 1 882 98 96 ILE CD1 C 13.451 0.200 1 883 98 96 ILE N N 116.071 0.200 1 884 99 97 HIS H H 8.198 0.020 1 885 99 97 HIS HA H 4.032 0.020 1 886 99 97 HIS HB2 H 2.392 0.020 2 887 99 97 HIS HB3 H 2.890 0.020 2 888 99 97 HIS HD2 H 7.330 0.020 1 889 99 97 HIS CA C 59.125 0.200 1 890 99 97 HIS CB C 31.978 0.200 1 891 99 97 HIS CD2 C 119.108 0.200 1 892 99 97 HIS N N 116.289 0.200 1 893 100 98 LYS H H 8.590 0.020 1 894 100 98 LYS HA H 4.529 0.020 1 895 100 98 LYS HB2 H 2.040 0.020 2 896 100 98 LYS HB3 H 1.900 0.020 2 897 100 98 LYS HG2 H 1.579 0.020 2 898 100 98 LYS HG3 H 1.365 0.020 2 899 100 98 LYS CA C 56.417 0.200 1 900 100 98 LYS CB C 32.946 0.200 1 901 100 98 LYS CG C 24.813 0.200 1 902 100 98 LYS N N 116.783 0.200 1 903 101 99 GLU H H 7.134 0.020 1 904 101 99 GLU HA H 4.333 0.020 1 905 101 99 GLU HB2 H 2.214 0.020 2 906 101 99 GLU HB3 H 2.294 0.020 2 907 101 99 GLU HG2 H 2.136 0.020 2 908 101 99 GLU HG3 H 2.151 0.020 2 909 101 99 GLU CA C 55.380 0.200 1 910 101 99 GLU CB C 29.524 0.200 1 911 101 99 GLU CG C 36.004 0.200 1 912 101 99 GLU N N 114.698 0.200 1 913 102 100 HIS H H 6.811 0.020 1 914 102 100 HIS HA H 4.246 0.020 1 915 102 100 HIS HB2 H 3.316 0.020 2 916 102 100 HIS HB3 H 3.214 0.020 2 917 102 100 HIS HD2 H 6.880 0.020 1 918 102 100 HIS CA C 56.554 0.200 1 919 102 100 HIS CB C 26.435 0.200 1 920 102 100 HIS CD2 C 119.221 0.200 1 921 102 100 HIS N N 113.086 0.200 1 922 103 101 LYS H H 8.335 0.020 1 923 103 101 LYS HA H 4.276 0.020 1 924 103 101 LYS HB2 H 1.404 0.020 2 925 103 101 LYS HB3 H 1.038 0.020 2 926 103 101 LYS HG2 H 1.288 0.020 2 927 103 101 LYS HG3 H 1.288 0.020 2 928 103 101 LYS CA C 55.465 0.200 1 929 103 101 LYS CB C 32.681 0.200 1 930 103 101 LYS CG C 25.376 0.200 1 931 103 101 LYS N N 120.106 0.200 1 932 104 102 LYS H H 8.639 0.020 1 933 104 102 LYS HA H 4.116 0.020 1 934 104 102 LYS HB2 H 2.038 0.020 2 935 104 102 LYS HB3 H 1.798 0.020 2 936 104 102 LYS HG2 H 1.490 0.020 2 937 104 102 LYS HG3 H 1.688 0.020 2 938 104 102 LYS CA C 57.198 0.200 1 939 104 102 LYS CB C 32.855 0.200 1 940 104 102 LYS CG C 25.106 0.200 1 941 104 102 LYS N N 121.080 0.200 1 942 105 103 LEU H H 8.659 0.020 1 943 105 103 LEU HA H 3.236 0.020 1 944 105 103 LEU HB2 H 1.691 0.020 2 945 105 103 LEU HB3 H 1.033 0.020 2 946 105 103 LEU HG H 0.940 0.020 1 947 105 103 LEU HD1 H 0.183 0.020 1 948 105 103 LEU HD2 H 0.342 0.020 1 949 105 103 LEU CA C 53.892 0.200 1 950 105 103 LEU CB C 39.055 0.200 1 951 105 103 LEU CG C 25.943 0.200 1 952 105 103 LEU CD1 C 26.284 0.200 1 953 105 103 LEU CD2 C 22.597 0.200 1 954 105 103 LEU N N 115.830 0.200 1 955 106 104 ALA H H 7.695 0.020 1 956 106 104 ALA HA H 4.303 0.020 1 957 106 104 ALA HB H 1.420 0.020 1 958 106 104 ALA CA C 52.587 0.200 1 959 106 104 ALA CB C 21.235 0.200 1 960 106 104 ALA N N 115.480 0.200 1 961 107 105 THR H H 7.349 0.020 1 962 107 105 THR HA H 4.979 0.020 1 963 107 105 THR HB H 4.641 0.020 1 964 107 105 THR HG2 H 1.278 0.020 1 965 107 105 THR CA C 56.734 0.200 1 966 107 105 THR CB C 70.392 0.200 1 967 107 105 THR CG2 C 21.625 0.200 1 968 107 105 THR N N 106.165 0.200 1 969 108 106 PRO HA H 4.573 0.020 1 970 108 106 PRO HB2 H 1.607 0.020 2 971 108 106 PRO HB3 H 1.167 0.020 2 972 108 106 PRO HG2 H 1.898 0.020 2 973 108 106 PRO HG3 H 2.168 0.020 2 974 108 106 PRO HD2 H 3.629 0.020 2 975 108 106 PRO HD3 H 4.009 0.020 2 976 108 106 PRO CA C 64.129 0.200 1 977 108 106 PRO CB C 29.788 0.200 1 978 108 106 PRO CG C 27.806 0.200 1 979 108 106 PRO CD C 50.074 0.200 1 980 109 107 GLU H H 8.755 0.020 1 981 109 107 GLU HA H 3.894 0.020 1 982 109 107 GLU HB2 H 2.057 0.020 2 983 109 107 GLU HB3 H 1.936 0.020 2 984 109 107 GLU HG2 H 2.167 0.020 2 985 109 107 GLU HG3 H 2.485 0.020 2 986 109 107 GLU CA C 60.894 0.200 1 987 109 107 GLU CB C 28.205 0.200 1 988 109 107 GLU CG C 36.880 0.200 1 989 109 107 GLU N N 117.980 0.200 1 990 110 108 GLU H H 7.561 0.020 1 991 110 108 GLU HA H 4.106 0.020 1 992 110 108 GLU HB2 H 2.163 0.020 2 993 110 108 GLU HB3 H 2.060 0.020 2 994 110 108 GLU HG2 H 2.165 0.020 2 995 110 108 GLU HG3 H 2.526 0.020 2 996 110 108 GLU CA C 58.953 0.200 1 997 110 108 GLU CB C 30.061 0.200 1 998 110 108 GLU CG C 36.181 0.200 1 999 110 108 GLU N N 120.667 0.200 1 1000 111 109 MET H H 8.347 0.020 1 1001 111 109 MET HA H 3.651 0.020 1 1002 111 109 MET HB2 H 2.093 0.020 2 1003 111 109 MET HB3 H 1.686 0.020 2 1004 111 109 MET HG2 H 2.442 0.020 2 1005 111 109 MET HG3 H 2.567 0.020 2 1006 111 109 MET HE H 2.086 0.020 1 1007 111 109 MET CA C 59.318 0.200 1 1008 111 109 MET CB C 32.664 0.200 1 1009 111 109 MET CG C 32.726 0.200 1 1010 111 109 MET CE C 19.436 0.200 1 1011 111 109 MET N N 118.574 0.200 1 1012 112 110 ALA H H 8.742 0.020 1 1013 112 110 ALA HA H 3.447 0.020 1 1014 112 110 ALA HB H 1.534 0.020 1 1015 112 110 ALA CA C 54.484 0.200 1 1016 112 110 ALA CB C 18.163 0.200 1 1017 112 110 ALA N N 120.741 0.200 1 1018 113 111 ASP H H 7.735 0.020 1 1019 113 111 ASP HA H 4.349 0.020 1 1020 113 111 ASP HB2 H 2.639 0.020 2 1021 113 111 ASP HB3 H 2.667 0.020 2 1022 113 111 ASP CA C 56.931 0.200 1 1023 113 111 ASP CB C 40.376 0.200 1 1024 113 111 ASP N N 117.480 0.200 1 1025 114 112 PHE H H 7.624 0.020 1 1026 114 112 PHE HA H 4.231 0.020 1 1027 114 112 PHE HB2 H 3.236 0.020 2 1028 114 112 PHE HB3 H 2.886 0.020 2 1029 114 112 PHE HD1 H 6.995 0.020 3 1030 114 112 PHE HD2 H 6.995 0.020 3 1031 114 112 PHE CA C 60.195 0.200 1 1032 114 112 PHE CB C 39.032 0.200 1 1033 114 112 PHE CD1 C 131.540 0.200 3 1034 114 112 PHE N N 120.364 0.200 1 1035 115 113 LEU H H 8.820 0.020 1 1036 115 113 LEU HA H 3.257 0.020 1 1037 115 113 LEU HB2 H 1.379 0.020 2 1038 115 113 LEU HB3 H 0.797 0.020 2 1039 115 113 LEU HG H 1.649 0.020 1 1040 115 113 LEU HD1 H 0.014 0.020 1 1041 115 113 LEU HD2 H 0.552 0.020 1 1042 115 113 LEU CA C 56.406 0.200 1 1043 115 113 LEU CB C 40.103 0.200 1 1044 115 113 LEU CG C 26.610 0.200 1 1045 115 113 LEU CD1 C 26.534 0.200 1 1046 115 113 LEU CD2 C 22.111 0.200 1 1047 115 113 LEU N N 120.257 0.200 1 1048 116 114 ALA H H 8.094 0.020 1 1049 116 114 ALA HA H 4.727 0.020 1 1050 116 114 ALA HB H 1.490 0.020 1 1051 116 114 ALA CA C 53.895 0.200 1 1052 116 114 ALA CB C 17.607 0.200 1 1053 116 114 ALA N N 124.533 0.200 1 1054 117 115 GLY H H 7.305 0.020 1 1055 117 115 GLY HA2 H 4.069 0.020 2 1056 117 115 GLY HA3 H 3.849 0.020 2 1057 117 115 GLY CA C 45.541 0.200 1 1058 117 115 GLY N N 105.119 0.200 1 1059 118 116 LYS H H 7.342 0.020 1 1060 118 116 LYS HA H 4.492 0.020 1 1061 118 116 LYS HB2 H 2.022 0.020 2 1062 118 116 LYS HB3 H 1.528 0.020 2 1063 118 116 LYS HG2 H 0.885 0.020 2 1064 118 116 LYS HG3 H 0.820 0.020 2 1065 118 116 LYS CA C 52.220 0.200 1 1066 118 116 LYS CB C 30.689 0.200 1 1067 118 116 LYS CG C 23.185 0.200 1 1068 118 116 LYS N N 117.995 0.200 1 1069 119 117 GLY H H 7.506 0.020 1 1070 119 117 GLY HA2 H 4.137 0.020 2 1071 119 117 GLY HA3 H 3.660 0.020 2 1072 119 117 GLY CA C 45.256 0.200 1 1073 119 117 GLY N N 106.466 0.200 1 1074 120 118 VAL H H 7.330 0.020 1 1075 120 118 VAL HA H 3.864 0.020 1 1076 120 118 VAL HB H 1.487 0.020 1 1077 120 118 VAL HG1 H 0.762 0.020 1 1078 120 118 VAL HG2 H 0.714 0.020 1 1079 120 118 VAL CA C 61.170 0.200 1 1080 120 118 VAL CB C 31.805 0.200 1 1081 120 118 VAL CG1 C 20.994 0.200 1 1082 120 118 VAL CG2 C 21.671 0.200 1 1083 120 118 VAL N N 122.357 0.200 1 1084 121 119 ASP H H 8.473 0.020 1 1085 121 119 ASP HA H 4.375 0.020 1 1086 121 119 ASP HB2 H 2.710 0.020 2 1087 121 119 ASP HB3 H 2.645 0.020 2 1088 121 119 ASP CA C 54.541 0.200 1 1089 121 119 ASP CB C 42.173 0.200 1 1090 121 119 ASP N N 128.849 0.200 1 1091 122 120 LYS H H 8.548 0.020 1 1092 122 120 LYS HA H 4.131 0.020 1 1093 122 120 LYS HB2 H 1.824 0.020 2 1094 122 120 LYS HB3 H 1.824 0.020 2 1095 122 120 LYS HG2 H 1.523 0.020 2 1096 122 120 LYS HG3 H 1.408 0.020 2 1097 122 120 LYS CA C 59.714 0.200 1 1098 122 120 LYS CB C 33.100 0.200 1 1099 122 120 LYS CG C 24.809 0.200 1 1100 122 120 LYS N N 130.090 0.200 1 1101 123 121 GLU H H 8.075 0.020 1 1102 123 121 GLU HA H 4.123 0.020 1 1103 123 121 GLU HB2 H 2.109 0.020 2 1104 123 121 GLU HB3 H 2.145 0.020 2 1105 123 121 GLU HG2 H 2.360 0.020 2 1106 123 121 GLU HG3 H 2.288 0.020 2 1107 123 121 GLU CA C 59.348 0.200 1 1108 123 121 GLU CB C 28.863 0.200 1 1109 123 121 GLU CG C 36.477 0.200 1 1110 123 121 GLU N N 118.684 0.200 1 1111 124 122 LYS H H 8.508 0.020 1 1112 124 122 LYS HA H 4.149 0.020 1 1113 124 122 LYS HB2 H 1.870 0.020 2 1114 124 122 LYS HB3 H 1.870 0.020 2 1115 124 122 LYS HG2 H 1.513 0.020 2 1116 124 122 LYS HG3 H 1.513 0.020 2 1117 124 122 LYS CA C 58.349 0.200 1 1118 124 122 LYS CB C 32.126 0.200 1 1119 124 122 LYS CG C 25.107 0.200 1 1120 124 122 LYS N N 122.210 0.200 1 1121 125 123 PHE H H 8.851 0.020 1 1122 125 123 PHE HA H 4.326 0.020 1 1123 125 123 PHE HB2 H 3.214 0.020 2 1124 125 123 PHE HB3 H 2.878 0.020 2 1125 125 123 PHE HD1 H 6.994 0.020 3 1126 125 123 PHE HD2 H 6.994 0.020 3 1127 125 123 PHE HE1 H 7.061 0.020 3 1128 125 123 PHE HE2 H 7.061 0.020 3 1129 125 123 PHE CA C 62.094 0.200 1 1130 125 123 PHE CB C 38.690 0.200 1 1131 125 123 PHE CD1 C 131.799 0.200 3 1132 125 123 PHE CE1 C 130.466 0.200 3 1133 125 123 PHE CZ C 131.962 0.200 1 1134 125 123 PHE N N 123.651 0.200 1 1135 126 124 LEU H H 8.496 0.020 1 1136 126 124 LEU HA H 3.770 0.020 1 1137 126 124 LEU HB2 H 1.936 0.020 2 1138 126 124 LEU HB3 H 1.456 0.020 2 1139 126 124 LEU HG H 1.897 0.020 1 1140 126 124 LEU HD1 H 0.871 0.020 1 1141 126 124 LEU HD2 H 0.773 0.020 1 1142 126 124 LEU CA C 57.848 0.200 1 1143 126 124 LEU CB C 41.588 0.200 1 1144 126 124 LEU CG C 27.143 0.200 1 1145 126 124 LEU CD1 C 25.330 0.200 1 1146 126 124 LEU CD2 C 22.525 0.200 1 1147 126 124 LEU N N 120.240 0.200 1 1148 127 125 SER H H 8.257 0.020 1 1149 127 125 SER HA H 4.215 0.020 1 1150 127 125 SER HB2 H 3.971 0.020 2 1151 127 125 SER HB3 H 3.971 0.020 2 1152 127 125 SER CA C 60.713 0.200 1 1153 127 125 SER CB C 62.422 0.200 1 1154 127 125 SER N N 113.713 0.200 1 1155 128 126 THR H H 8.121 0.020 1 1156 128 126 THR HA H 3.878 0.020 1 1157 128 126 THR HB H 4.202 0.020 1 1158 128 126 THR HG2 H 1.292 0.020 1 1159 128 126 THR CA C 66.787 0.200 1 1160 128 126 THR CB C 67.745 0.200 1 1161 128 126 THR CG2 C 21.638 0.200 1 1162 128 126 THR N N 119.440 0.200 1 1163 129 127 TYR H H 9.090 0.020 1 1164 129 127 TYR HA H 4.296 0.020 1 1165 129 127 TYR HB2 H 2.667 0.020 2 1166 129 127 TYR HB3 H 2.345 0.020 2 1167 129 127 TYR HD1 H 6.716 0.020 3 1168 129 127 TYR HD2 H 6.716 0.020 3 1169 129 127 TYR HE1 H 6.647 0.020 3 1170 129 127 TYR HE2 H 6.647 0.020 3 1171 129 127 TYR CA C 60.950 0.200 1 1172 129 127 TYR CB C 38.507 0.200 1 1173 129 127 TYR CD1 C 133.292 0.200 3 1174 129 127 TYR CE2 C 117.819 0.200 3 1175 129 127 TYR N N 126.980 0.200 1 1176 130 128 ASN H H 7.147 0.020 1 1177 130 128 ASN HA H 4.778 0.020 1 1178 130 128 ASN HB2 H 3.090 0.020 2 1179 130 128 ASN HB3 H 2.667 0.020 2 1180 130 128 ASN HD21 H 7.045 0.020 2 1181 130 128 ASN HD22 H 7.642 0.020 2 1182 130 128 ASN CA C 53.233 0.200 1 1183 130 128 ASN CB C 39.823 0.200 1 1184 130 128 ASN N N 112.362 0.200 1 1185 130 128 ASN ND2 N 114.746 0.200 1 1186 131 129 SER H H 7.774 0.020 1 1187 131 129 SER HA H 4.453 0.020 1 1188 131 129 SER HB2 H 4.539 0.020 2 1189 131 129 SER HB3 H 4.395 0.020 2 1190 131 129 SER CA C 58.603 0.200 1 1191 131 129 SER CB C 65.372 0.200 1 1192 131 129 SER N N 116.300 0.200 1 1193 132 130 PHE HA H 4.338 0.020 1 1194 132 130 PHE HB2 H 3.133 0.020 2 1195 132 130 PHE HB3 H 3.293 0.020 2 1196 132 130 PHE HD1 H 7.338 0.020 3 1197 132 130 PHE HD2 H 7.410 0.020 3 1198 132 130 PHE CA C 60.611 0.200 1 1199 132 130 PHE CB C 38.356 0.200 1 1200 132 130 PHE CD1 C 131.507 0.200 3 1201 132 130 PHE CD2 C 131.510 0.200 3 1202 133 131 ALA HA H 4.106 0.020 1 1203 133 131 ALA HB H 1.483 0.020 1 1204 133 131 ALA CA C 55.073 0.200 1 1205 133 131 ALA CB C 17.883 0.200 1 1206 134 132 ILE H H 7.273 0.020 1 1207 134 132 ILE HA H 3.790 0.020 1 1208 134 132 ILE HB H 2.081 0.020 1 1209 134 132 ILE HG12 H 1.349 0.020 2 1210 134 132 ILE HG13 H 1.423 0.020 2 1211 134 132 ILE HG2 H 0.755 0.020 1 1212 134 132 ILE HD1 H 0.552 0.020 1 1213 134 132 ILE CA C 60.708 0.200 1 1214 134 132 ILE CB C 34.943 0.200 1 1215 134 132 ILE CG1 C 27.895 0.200 1 1216 134 132 ILE CG2 C 17.709 0.200 1 1217 134 132 ILE CD1 C 8.795 0.200 1 1218 134 132 ILE N N 119.930 0.200 1 1219 135 133 LYS H H 7.504 0.020 1 1220 135 133 LYS HA H 3.887 0.020 1 1221 135 133 LYS HB2 H 1.899 0.020 2 1222 135 133 LYS HB3 H 1.856 0.020 2 1223 135 133 LYS HG2 H 1.501 0.020 2 1224 135 133 LYS HG3 H 1.354 0.020 2 1225 135 133 LYS CA C 59.804 0.200 1 1226 135 133 LYS CB C 31.488 0.200 1 1227 135 133 LYS CG C 24.710 0.200 1 1228 135 133 LYS N N 122.935 0.200 1 1229 136 134 GLY H H 8.021 0.020 1 1230 136 134 GLY HA2 H 3.887 0.020 2 1231 136 134 GLY HA3 H 3.856 0.020 2 1232 136 134 GLY CA C 46.804 0.200 1 1233 136 134 GLY N N 106.509 0.200 1 1234 137 135 GLN H H 7.853 0.020 1 1235 137 135 GLN HA H 4.161 0.020 1 1236 137 135 GLN HB2 H 2.230 0.020 2 1237 137 135 GLN HB3 H 2.230 0.020 2 1238 137 135 GLN HG2 H 2.454 0.020 2 1239 137 135 GLN HG3 H 2.608 0.020 2 1240 137 135 GLN HE21 H 7.267 0.020 2 1241 137 135 GLN HE22 H 6.713 0.020 2 1242 137 135 GLN CA C 58.541 0.200 1 1243 137 135 GLN CB C 29.213 0.200 1 1244 137 135 GLN CG C 33.822 0.200 1 1245 137 135 GLN N N 123.240 0.200 1 1246 137 135 GLN NE2 N 110.472 0.200 1 1247 138 136 MET H H 8.519 0.020 1 1248 138 136 MET HA H 3.967 0.020 1 1249 138 136 MET HB2 H 1.867 0.020 2 1250 138 136 MET HB3 H 1.634 0.020 2 1251 138 136 MET HG2 H 2.455 0.020 2 1252 138 136 MET HG3 H 2.295 0.020 2 1253 138 136 MET HE H 2.113 0.020 1 1254 138 136 MET CA C 57.802 0.200 1 1255 138 136 MET CB C 32.006 0.200 1 1256 138 136 MET CG C 31.611 0.200 1 1257 138 136 MET CE C 17.721 0.200 1 1258 138 136 MET N N 121.384 0.200 1 1259 139 137 GLU H H 7.675 0.020 1 1260 139 137 GLU HA H 3.977 0.020 1 1261 139 137 GLU HB2 H 2.133 0.020 2 1262 139 137 GLU HB3 H 2.096 0.020 2 1263 139 137 GLU HG2 H 2.313 0.020 2 1264 139 137 GLU HG3 H 2.409 0.020 2 1265 139 137 GLU CA C 59.022 0.200 1 1266 139 137 GLU CB C 28.842 0.200 1 1267 139 137 GLU CG C 35.682 0.200 1 1268 139 137 GLU N N 119.538 0.200 1 1269 140 138 LYS H H 7.828 0.020 1 1270 140 138 LYS HA H 3.996 0.020 1 1271 140 138 LYS HB2 H 1.881 0.020 2 1272 140 138 LYS HB3 H 1.938 0.020 2 1273 140 138 LYS HG2 H 1.548 0.020 2 1274 140 138 LYS HG3 H 1.380 0.020 2 1275 140 138 LYS CA C 59.139 0.200 1 1276 140 138 LYS CB C 32.053 0.200 1 1277 140 138 LYS CG C 24.710 0.200 1 1278 140 138 LYS N N 119.980 0.200 1 1279 141 139 ALA H H 8.381 0.020 1 1280 141 139 ALA HA H 4.113 0.020 1 1281 141 139 ALA HB H 1.637 0.020 1 1282 141 139 ALA CA C 55.018 0.200 1 1283 141 139 ALA CB C 16.991 0.200 1 1284 141 139 ALA N N 121.338 0.200 1 1285 142 140 LYS H H 8.295 0.020 1 1286 142 140 LYS HA H 4.052 0.020 1 1287 142 140 LYS HB2 H 2.022 0.020 2 1288 142 140 LYS HB3 H 1.981 0.020 2 1289 142 140 LYS HG2 H 1.658 0.020 2 1290 142 140 LYS HG3 H 1.468 0.020 2 1291 142 140 LYS CA C 59.829 0.200 1 1292 142 140 LYS CB C 32.553 0.200 1 1293 142 140 LYS CG C 25.265 0.200 1 1294 142 140 LYS N N 122.024 0.200 1 1295 143 141 LYS H H 7.767 0.020 1 1296 143 141 LYS HA H 3.997 0.020 1 1297 143 141 LYS HB2 H 1.941 0.020 2 1298 143 141 LYS HB3 H 1.882 0.020 2 1299 143 141 LYS HG2 H 1.639 0.020 2 1300 143 141 LYS HG3 H 1.402 0.020 2 1301 143 141 LYS HD2 H 1.654 0.020 2 1302 143 141 LYS HD3 H 1.654 0.020 2 1303 143 141 LYS CA C 59.137 0.200 1 1304 143 141 LYS CB C 32.103 0.200 1 1305 143 141 LYS CG C 25.364 0.200 1 1306 143 141 LYS CD C 29.028 0.200 1 1307 143 141 LYS N N 119.421 0.200 1 1308 144 142 LEU H H 8.368 0.020 1 1309 144 142 LEU HA H 3.726 0.020 1 1310 144 142 LEU HB2 H 1.111 0.020 2 1311 144 142 LEU HB3 H 1.701 0.020 2 1312 144 142 LEU HG H 1.607 0.020 1 1313 144 142 LEU HD1 H 0.838 0.020 1 1314 144 142 LEU HD2 H 0.648 0.020 1 1315 144 142 LEU CA C 57.219 0.200 1 1316 144 142 LEU CB C 40.787 0.200 1 1317 144 142 LEU CG C 26.653 0.200 1 1318 144 142 LEU CD1 C 26.045 0.200 1 1319 144 142 LEU CD2 C 21.818 0.200 1 1320 144 142 LEU N N 121.458 0.200 1 1321 145 143 ALA H H 7.634 0.020 1 1322 145 143 ALA HA H 3.928 0.020 1 1323 145 143 ALA HB H 1.585 0.020 1 1324 145 143 ALA CA C 55.690 0.200 1 1325 145 143 ALA CB C 17.416 0.200 1 1326 145 143 ALA N N 119.009 0.200 1 1327 146 144 MET H H 7.439 0.020 1 1328 146 144 MET HA H 4.271 0.020 1 1329 146 144 MET HB2 H 2.163 0.020 2 1330 146 144 MET HB3 H 2.163 0.020 2 1331 146 144 MET HG2 H 2.747 0.020 2 1332 146 144 MET HG3 H 2.586 0.020 2 1333 146 144 MET HE H 2.067 0.020 1 1334 146 144 MET CA C 57.707 0.200 1 1335 146 144 MET CB C 32.211 0.200 1 1336 146 144 MET CG C 31.773 0.200 1 1337 146 144 MET CE C 16.615 0.200 1 1338 146 144 MET N N 114.750 0.200 1 1339 147 145 ALA H H 8.037 0.020 1 1340 147 145 ALA HA H 4.114 0.020 1 1341 147 145 ALA HB H 1.352 0.020 1 1342 147 145 ALA CA C 54.791 0.200 1 1343 147 145 ALA CB C 18.017 0.200 1 1344 147 145 ALA N N 126.260 0.200 1 1345 148 146 TYR H H 8.344 0.020 1 1346 148 146 TYR HA H 4.654 0.020 1 1347 148 146 TYR HB2 H 3.163 0.020 2 1348 148 146 TYR HB3 H 2.911 0.020 2 1349 148 146 TYR HD1 H 6.656 0.020 3 1350 148 146 TYR HD2 H 6.656 0.020 3 1351 148 146 TYR HE1 H 6.529 0.020 3 1352 148 146 TYR HE2 H 6.529 0.020 3 1353 148 146 TYR CA C 55.098 0.200 1 1354 148 146 TYR CB C 38.964 0.200 1 1355 148 146 TYR CD1 C 131.241 0.200 3 1356 148 146 TYR CE1 C 116.863 0.200 3 1357 148 146 TYR N N 114.745 0.200 1 1358 149 147 GLN H H 7.779 0.020 1 1359 149 147 GLN HA H 3.855 0.020 1 1360 149 147 GLN HB2 H 2.166 0.020 2 1361 149 147 GLN HB3 H 2.104 0.020 2 1362 149 147 GLN HG2 H 2.324 0.020 2 1363 149 147 GLN HG3 H 2.368 0.020 2 1364 149 147 GLN HE21 H 7.528 0.020 2 1365 149 147 GLN HE22 H 6.864 0.020 2 1366 149 147 GLN CA C 55.872 0.200 1 1367 149 147 GLN CB C 25.360 0.200 1 1368 149 147 GLN CG C 33.832 0.200 1 1369 149 147 GLN N N 113.405 0.200 1 1370 149 147 GLN NE2 N 112.532 0.200 1 1371 150 148 VAL H H 7.541 0.020 1 1372 150 148 VAL HA H 4.128 0.020 1 1373 150 148 VAL HB H 2.143 0.020 1 1374 150 148 VAL HG1 H 1.281 0.020 1 1375 150 148 VAL HG2 H 1.239 0.020 1 1376 150 148 VAL CA C 62.224 0.200 1 1377 150 148 VAL CB C 32.679 0.200 1 1378 150 148 VAL CG1 C 22.145 0.200 1 1379 150 148 VAL CG2 C 23.562 0.200 1 1380 150 148 VAL N N 115.992 0.200 1 1381 151 149 THR H H 9.036 0.020 1 1382 151 149 THR HA H 4.327 0.020 1 1383 151 149 THR HB H 4.311 0.020 1 1384 151 149 THR HG2 H 1.031 0.020 1 1385 151 149 THR CA C 60.877 0.200 1 1386 151 149 THR CB C 69.760 0.200 1 1387 151 149 THR CG2 C 21.127 0.200 1 1388 151 149 THR N N 115.753 0.200 1 1389 152 150 GLY H H 7.785 0.020 1 1390 152 150 GLY HA2 H 4.582 0.020 2 1391 152 150 GLY HA3 H 4.129 0.020 2 1392 152 150 GLY CA C 44.617 0.200 1 1393 152 150 GLY N N 110.680 0.200 1 1394 153 151 VAL H H 8.818 0.020 1 1395 153 151 VAL HA H 4.910 0.020 1 1396 153 151 VAL HB H 2.323 0.020 1 1397 153 151 VAL HG1 H 0.905 0.020 1 1398 153 151 VAL HG2 H 1.482 0.020 1 1399 153 151 VAL CA C 57.551 0.200 1 1400 153 151 VAL CB C 36.228 0.200 1 1401 153 151 VAL CG1 C 24.872 0.200 1 1402 153 151 VAL CG2 C 19.724 0.200 1 1403 153 151 VAL N N 111.520 0.200 1 1404 154 152 PRO HA H 5.332 0.020 1 1405 154 152 PRO HB2 H 2.067 0.020 2 1406 154 152 PRO HB3 H 2.631 0.020 2 1407 154 152 PRO HG2 H 1.919 0.020 2 1408 154 152 PRO HG3 H 1.833 0.020 2 1409 154 152 PRO HD2 H 3.501 0.020 2 1410 154 152 PRO HD3 H 3.903 0.020 2 1411 154 152 PRO CA C 62.411 0.200 1 1412 154 152 PRO CB C 34.200 0.200 1 1413 154 152 PRO CG C 24.932 0.200 1 1414 154 152 PRO CD C 49.891 0.200 1 1415 155 153 THR H H 8.335 0.020 1 1416 155 153 THR HA H 4.681 0.020 1 1417 155 153 THR HB H 3.869 0.020 1 1418 155 153 THR HG2 H 1.274 0.020 1 1419 155 153 THR CA C 62.246 0.200 1 1420 155 153 THR CB C 72.875 0.200 1 1421 155 153 THR CG2 C 23.413 0.200 1 1422 155 153 THR N N 119.080 0.200 1 1423 156 154 MET H H 8.912 0.020 1 1424 156 154 MET HA H 5.668 0.020 1 1425 156 154 MET HB2 H 1.211 0.020 2 1426 156 154 MET HB3 H 0.313 0.020 2 1427 156 154 MET HG2 H 2.100 0.020 2 1428 156 154 MET HG3 H 2.100 0.020 2 1429 156 154 MET HE H 1.775 0.020 1 1430 156 154 MET CA C 52.353 0.200 1 1431 156 154 MET CB C 34.314 0.200 1 1432 156 154 MET CG C 31.919 0.200 1 1433 156 154 MET CE C 16.413 0.200 1 1434 156 154 MET N N 124.670 0.200 1 1435 157 155 VAL H H 8.601 0.020 1 1436 157 155 VAL HA H 5.373 0.020 1 1437 157 155 VAL HB H 1.235 0.020 1 1438 157 155 VAL HG1 H 0.384 0.020 1 1439 157 155 VAL HG2 H 0.188 0.020 1 1440 157 155 VAL CA C 59.396 0.200 1 1441 157 155 VAL CB C 34.848 0.200 1 1442 157 155 VAL CG1 C 20.031 0.200 1 1443 157 155 VAL CG2 C 19.599 0.200 1 1444 157 155 VAL N N 118.395 0.200 1 1445 158 156 VAL H H 9.205 0.020 1 1446 158 156 VAL HA H 5.064 0.020 1 1447 158 156 VAL HB H 2.250 0.020 1 1448 158 156 VAL HG1 H 1.047 0.020 1 1449 158 156 VAL HG2 H 1.393 0.020 1 1450 158 156 VAL CA C 61.141 0.200 1 1451 158 156 VAL CB C 35.293 0.200 1 1452 158 156 VAL CG1 C 20.335 0.200 1 1453 158 156 VAL CG2 C 22.458 0.200 1 1454 158 156 VAL N N 126.980 0.200 1 1455 159 157 ASN H H 10.680 0.020 1 1456 159 157 ASN HA H 4.912 0.020 1 1457 159 157 ASN HB2 H 2.287 0.020 2 1458 159 157 ASN HB3 H 3.580 0.020 2 1459 159 157 ASN HD21 H 9.274 0.020 2 1460 159 157 ASN HD22 H 6.881 0.020 2 1461 159 157 ASN CA C 52.015 0.200 1 1462 159 157 ASN CB C 39.966 0.200 1 1463 159 157 ASN N N 134.081 0.200 1 1464 159 157 ASN ND2 N 110.104 0.200 1 1465 160 158 GLY H H 9.902 0.020 1 1466 160 158 GLY HA2 H 4.626 0.020 2 1467 160 158 GLY HA3 H 3.505 0.020 2 1468 160 158 GLY CA C 46.531 0.200 1 1469 160 158 GLY N N 107.369 0.200 1 1470 161 159 LYS H H 7.941 0.020 1 1471 161 159 LYS HA H 4.522 0.020 1 1472 161 159 LYS HB2 H 1.002 0.020 2 1473 161 159 LYS HB3 H 1.002 0.020 2 1474 161 159 LYS HG2 H 0.857 0.020 2 1475 161 159 LYS HG3 H 1.170 0.020 2 1476 161 159 LYS HD2 H 1.498 0.020 2 1477 161 159 LYS HD3 H 1.498 0.020 2 1478 161 159 LYS CA C 56.998 0.200 1 1479 161 159 LYS CB C 36.991 0.200 1 1480 161 159 LYS CG C 24.723 0.200 1 1481 161 159 LYS CD C 29.742 0.200 1 1482 161 159 LYS N N 114.340 0.200 1 1483 162 160 TYR H H 7.618 0.020 1 1484 162 160 TYR HA H 6.119 0.020 1 1485 162 160 TYR HB2 H 3.061 0.020 2 1486 162 160 TYR HB3 H 2.878 0.020 2 1487 162 160 TYR HD1 H 7.049 0.020 3 1488 162 160 TYR HD2 H 7.049 0.020 3 1489 162 160 TYR HE1 H 6.887 0.020 3 1490 162 160 TYR HE2 H 6.887 0.020 3 1491 162 160 TYR CA C 54.219 0.200 1 1492 162 160 TYR CB C 42.801 0.200 1 1493 162 160 TYR CD1 C 133.919 0.200 3 1494 162 160 TYR CE1 C 117.245 0.200 3 1495 162 160 TYR N N 118.116 0.200 1 1496 163 161 ARG H H 9.592 0.020 1 1497 163 161 ARG HA H 5.664 0.020 1 1498 163 161 ARG HB2 H 1.870 0.020 2 1499 163 161 ARG HB3 H 1.477 0.020 2 1500 163 161 ARG HG2 H 1.634 0.020 2 1501 163 161 ARG HG3 H 1.534 0.020 2 1502 163 161 ARG HD2 H 3.192 0.020 2 1503 163 161 ARG HD3 H 3.371 0.020 2 1504 163 161 ARG CA C 54.209 0.200 1 1505 163 161 ARG CB C 34.022 0.200 1 1506 163 161 ARG CG C 28.399 0.200 1 1507 163 161 ARG CD C 42.760 0.200 1 1508 163 161 ARG N N 124.544 0.200 1 1509 164 162 PHE H H 8.788 0.020 1 1510 164 162 PHE HA H 5.133 0.020 1 1511 164 162 PHE HB2 H 3.690 0.020 2 1512 164 162 PHE HB3 H 3.032 0.020 2 1513 164 162 PHE HD1 H 6.760 0.020 3 1514 164 162 PHE HD2 H 6.760 0.020 3 1515 164 162 PHE HE1 H 7.176 0.020 3 1516 164 162 PHE HE2 H 7.176 0.020 3 1517 164 162 PHE CA C 55.709 0.200 1 1518 164 162 PHE CB C 40.507 0.200 1 1519 164 162 PHE CD1 C 132.325 0.200 3 1520 164 162 PHE CE1 C 131.088 0.200 3 1521 164 162 PHE N N 123.497 0.200 1 1522 165 163 ASP H H 8.779 0.020 1 1523 165 163 ASP HA H 4.707 0.020 1 1524 165 163 ASP HB2 H 2.820 0.020 2 1525 165 163 ASP HB3 H 3.424 0.020 2 1526 165 163 ASP CA C 51.893 0.200 1 1527 165 163 ASP CB C 42.884 0.200 1 1528 165 163 ASP N N 118.817 0.200 1 1529 166 164 ILE H H 7.615 0.020 1 1530 166 164 ILE HA H 4.062 0.020 1 1531 166 164 ILE HB H 1.506 0.020 1 1532 166 164 ILE HG12 H 0.604 0.020 2 1533 166 164 ILE HG13 H 1.086 0.020 2 1534 166 164 ILE HG2 H 0.478 0.020 1 1535 166 164 ILE HD1 H 0.075 0.020 1 1536 166 164 ILE CA C 63.215 0.200 1 1537 166 164 ILE CB C 36.948 0.200 1 1538 166 164 ILE CG1 C 28.386 0.200 1 1539 166 164 ILE CG2 C 16.641 0.200 1 1540 166 164 ILE CD1 C 12.171 0.200 1 1541 166 164 ILE N N 116.092 0.200 1 1542 167 165 GLY H H 8.074 0.020 1 1543 167 165 GLY HA2 H 3.813 0.020 2 1544 167 165 GLY HA3 H 3.843 0.020 2 1545 167 165 GLY CA C 46.440 0.200 1 1546 167 165 GLY N N 108.023 0.200 1 1547 168 166 SER H H 8.971 0.020 1 1548 168 166 SER HA H 4.180 0.020 1 1549 168 166 SER HB2 H 4.232 0.020 2 1550 168 166 SER HB3 H 3.876 0.020 2 1551 168 166 SER CA C 61.082 0.200 1 1552 168 166 SER CB C 61.668 0.200 1 1553 168 166 SER N N 121.929 0.200 1 1554 169 167 ALA H H 8.289 0.020 1 1555 169 167 ALA HA H 4.258 0.020 1 1556 169 167 ALA HB H 1.498 0.020 1 1557 169 167 ALA CA C 53.399 0.200 1 1558 169 167 ALA CB C 20.274 0.200 1 1559 169 167 ALA N N 124.640 0.200 1 1560 170 168 GLY H H 7.631 0.020 1 1561 170 168 GLY HA2 H 4.420 0.020 2 1562 170 168 GLY HA3 H 3.735 0.020 2 1563 170 168 GLY CA C 44.890 0.200 1 1564 170 168 GLY N N 102.569 0.200 1 1565 171 169 GLY H H 7.643 0.020 1 1566 171 169 GLY HA2 H 3.687 0.020 2 1567 171 169 GLY HA3 H 4.245 0.020 2 1568 171 169 GLY CA C 44.890 0.200 1 1569 171 169 GLY N N 108.890 0.200 1 1570 172 170 PRO HA H 4.040 0.020 1 1571 172 170 PRO HB2 H 2.250 0.020 2 1572 172 170 PRO HB3 H 2.392 0.020 2 1573 172 170 PRO HG2 H 2.030 0.020 2 1574 172 170 PRO HG3 H 2.374 0.020 2 1575 172 170 PRO HD2 H 3.907 0.020 2 1576 172 170 PRO HD3 H 3.545 0.020 2 1577 172 170 PRO CA C 66.378 0.200 1 1578 172 170 PRO CB C 32.042 0.200 1 1579 172 170 PRO CG C 27.510 0.200 1 1580 172 170 PRO CD C 49.379 0.200 1 1581 173 171 GLU H H 8.596 0.020 1 1582 173 171 GLU HA H 3.850 0.020 1 1583 173 171 GLU HB2 H 2.032 0.020 2 1584 173 171 GLU HB3 H 1.924 0.020 2 1585 173 171 GLU HG2 H 2.306 0.020 2 1586 173 171 GLU HG3 H 2.306 0.020 2 1587 173 171 GLU CA C 60.083 0.200 1 1588 173 171 GLU CB C 28.528 0.200 1 1589 173 171 GLU CG C 36.726 0.200 1 1590 173 171 GLU N N 118.614 0.200 1 1591 174 172 GLU H H 9.533 0.020 1 1592 174 172 GLU HA H 3.768 0.020 1 1593 174 172 GLU HB2 H 1.860 0.020 2 1594 174 172 GLU HB3 H 1.860 0.020 2 1595 174 172 GLU HG2 H 2.305 0.020 2 1596 174 172 GLU HG3 H 2.534 0.020 2 1597 174 172 GLU CA C 59.718 0.200 1 1598 174 172 GLU CB C 28.487 0.200 1 1599 174 172 GLU CG C 36.866 0.200 1 1600 174 172 GLU N N 121.937 0.200 1 1601 175 173 THR H H 7.992 0.020 1 1602 175 173 THR HA H 4.460 0.020 1 1603 175 173 THR HB H 3.538 0.020 1 1604 175 173 THR HG2 H 1.074 0.020 1 1605 175 173 THR CA C 67.166 0.200 1 1606 175 173 THR CB C 67.424 0.200 1 1607 175 173 THR CG2 C 21.173 0.200 1 1608 175 173 THR N N 118.402 0.200 1 1609 176 174 LEU H H 6.914 0.020 1 1610 176 174 LEU HA H 3.529 0.020 1 1611 176 174 LEU HB2 H 0.330 0.020 2 1612 176 174 LEU HB3 H 1.546 0.020 2 1613 176 174 LEU HG H 1.426 0.020 1 1614 176 174 LEU HD1 H 0.346 0.020 1 1615 176 174 LEU HD2 H -0.478 0.020 1 1616 176 174 LEU CA C 56.348 0.200 1 1617 176 174 LEU CB C 38.930 0.200 1 1618 176 174 LEU CG C 25.348 0.200 1 1619 176 174 LEU CD1 C 25.738 0.200 1 1620 176 174 LEU CD2 C 20.001 0.200 1 1621 176 174 LEU N N 119.775 0.200 1 1622 177 175 LYS H H 7.513 0.020 1 1623 177 175 LYS HA H 3.887 0.020 1 1624 177 175 LYS HB2 H 1.813 0.020 2 1625 177 175 LYS HB3 H 1.897 0.020 2 1626 177 175 LYS HG2 H 1.505 0.020 2 1627 177 175 LYS HG3 H 1.355 0.020 2 1628 177 175 LYS CA C 59.768 0.200 1 1629 177 175 LYS CB C 32.272 0.200 1 1630 177 175 LYS CG C 24.797 0.200 1 1631 177 175 LYS N N 119.780 0.200 1 1632 178 176 LEU H H 7.856 0.020 1 1633 178 176 LEU HA H 3.500 0.020 1 1634 178 176 LEU HB2 H 1.520 0.020 2 1635 178 176 LEU HB3 H 0.750 0.020 2 1636 178 176 LEU HG H 0.275 0.020 1 1637 178 176 LEU HD1 H -0.300 0.020 1 1638 178 176 LEU HD2 H -0.093 0.020 1 1639 178 176 LEU CA C 56.725 0.200 1 1640 178 176 LEU CB C 39.895 0.200 1 1641 178 176 LEU CG C 28.302 0.200 1 1642 178 176 LEU CD1 C 20.914 0.200 1 1643 178 176 LEU CD2 C 25.820 0.200 1 1644 178 176 LEU N N 123.450 0.200 1 1645 179 177 ALA H H 8.032 0.020 1 1646 179 177 ALA HA H 3.799 0.020 1 1647 179 177 ALA HB H 1.586 0.020 1 1648 179 177 ALA CA C 55.908 0.200 1 1649 179 177 ALA CB C 17.588 0.200 1 1650 179 177 ALA N N 122.047 0.200 1 1651 180 178 ASP H H 8.708 0.020 1 1652 180 178 ASP HA H 4.547 0.020 1 1653 180 178 ASP HB2 H 2.988 0.020 2 1654 180 178 ASP HB3 H 2.736 0.020 2 1655 180 178 ASP CA C 57.844 0.200 1 1656 180 178 ASP CB C 40.035 0.200 1 1657 180 178 ASP N N 117.984 0.200 1 1658 181 179 TYR H H 7.905 0.020 1 1659 181 179 TYR HA H 4.252 0.020 1 1660 181 179 TYR HB2 H 3.267 0.020 2 1661 181 179 TYR HB3 H 3.152 0.020 2 1662 181 179 TYR HD1 H 6.898 0.020 3 1663 181 179 TYR HD2 H 6.898 0.020 3 1664 181 179 TYR HE1 H 6.726 0.020 3 1665 181 179 TYR HE2 H 6.726 0.020 3 1666 181 179 TYR CA C 60.845 0.200 1 1667 181 179 TYR CB C 38.153 0.200 1 1668 181 179 TYR CD1 C 133.918 0.200 3 1669 181 179 TYR CE1 C 118.193 0.200 3 1670 181 179 TYR N N 122.617 0.200 1 1671 182 180 LEU H H 8.330 0.020 1 1672 182 180 LEU HA H 3.572 0.020 1 1673 182 180 LEU HB2 H 1.654 0.020 2 1674 182 180 LEU HB3 H 0.884 0.020 2 1675 182 180 LEU HG H 1.199 0.020 1 1676 182 180 LEU HD1 H -0.181 0.020 1 1677 182 180 LEU HD2 H -0.752 0.020 1 1678 182 180 LEU CA C 56.828 0.200 1 1679 182 180 LEU CB C 41.503 0.200 1 1680 182 180 LEU CG C 25.780 0.200 1 1681 182 180 LEU CD1 C 26.490 0.200 1 1682 182 180 LEU CD2 C 18.629 0.200 1 1683 182 180 LEU N N 122.432 0.200 1 1684 183 181 ILE H H 9.079 0.020 1 1685 183 181 ILE HA H 3.429 0.020 1 1686 183 181 ILE HB H 2.016 0.020 1 1687 183 181 ILE HG12 H 2.086 0.020 2 1688 183 181 ILE HG13 H 0.745 0.020 2 1689 183 181 ILE HG2 H 0.876 0.020 1 1690 183 181 ILE HD1 H 1.108 0.020 1 1691 183 181 ILE CA C 65.940 0.200 1 1692 183 181 ILE CB C 38.482 0.200 1 1693 183 181 ILE CG1 C 29.767 0.200 1 1694 183 181 ILE CG2 C 17.781 0.200 1 1695 183 181 ILE CD1 C 14.875 0.200 1 1696 183 181 ILE N N 121.692 0.200 1 1697 184 182 GLU H H 7.920 0.020 1 1698 184 182 GLU HA H 4.035 0.020 1 1699 184 182 GLU HB2 H 2.097 0.020 2 1700 184 182 GLU HB3 H 1.973 0.020 2 1701 184 182 GLU HG2 H 2.281 0.020 2 1702 184 182 GLU HG3 H 2.325 0.020 2 1703 184 182 GLU CA C 58.589 0.200 1 1704 184 182 GLU CB C 28.178 0.200 1 1705 184 182 GLU CG C 35.135 0.200 1 1706 184 182 GLU N N 119.364 0.200 1 1707 185 183 LYS H H 7.973 0.020 1 1708 185 183 LYS HA H 3.869 0.020 1 1709 185 183 LYS HB2 H 1.849 0.020 2 1710 185 183 LYS HB3 H 1.534 0.020 2 1711 185 183 LYS HG2 H 1.243 0.020 2 1712 185 183 LYS HG3 H 1.282 0.020 2 1713 185 183 LYS CA C 58.969 0.200 1 1714 185 183 LYS CB C 32.298 0.200 1 1715 185 183 LYS CG C 23.646 0.200 1 1716 185 183 LYS N N 122.060 0.200 1 1717 186 184 GLU H H 8.053 0.020 1 1718 186 184 GLU HA H 4.076 0.020 1 1719 186 184 GLU HB2 H 2.316 0.020 2 1720 186 184 GLU HB3 H 2.177 0.020 2 1721 186 184 GLU HG2 H 2.257 0.020 2 1722 186 184 GLU HG3 H 2.766 0.020 2 1723 186 184 GLU CA C 57.692 0.200 1 1724 186 184 GLU CB C 30.333 0.200 1 1725 186 184 GLU CG C 38.891 0.200 1 1726 186 184 GLU N N 119.377 0.200 1 1727 187 185 ARG H H 8.901 0.020 1 1728 187 185 ARG HA H 3.844 0.020 1 1729 187 185 ARG HB2 H 1.854 0.020 2 1730 187 185 ARG HB3 H 1.894 0.020 2 1731 187 185 ARG HG2 H 1.549 0.020 2 1732 187 185 ARG HG3 H 1.549 0.020 2 1733 187 185 ARG HD2 H 3.228 0.020 2 1734 187 185 ARG HD3 H 3.228 0.020 2 1735 187 185 ARG HE H 9.377 0.020 1 1736 187 185 ARG CA C 59.497 0.200 1 1737 187 185 ARG CB C 30.080 0.200 1 1738 187 185 ARG CG C 28.444 0.200 1 1739 187 185 ARG CD C 42.857 0.200 1 1740 187 185 ARG N N 124.504 0.200 1 1741 187 185 ARG NE N 87.193 0.200 1 1742 188 186 ALA H H 8.243 0.020 1 1743 188 186 ALA HA H 4.121 0.020 1 1744 188 186 ALA HB H 1.476 0.020 1 1745 188 186 ALA CA C 53.869 0.200 1 1746 188 186 ALA CB C 17.835 0.200 1 1747 188 186 ALA N N 120.930 0.200 1 1748 189 187 ALA H H 7.591 0.020 1 1749 189 187 ALA HA H 4.208 0.020 1 1750 189 187 ALA HB H 1.491 0.020 1 1751 189 187 ALA CA C 53.113 0.200 1 1752 189 187 ALA CB C 18.496 0.200 1 1753 189 187 ALA N N 120.280 0.200 1 1754 190 188 ALA H H 7.470 0.020 1 1755 190 188 ALA HA H 4.295 0.020 1 1756 190 188 ALA HB H 1.466 0.020 1 1757 190 188 ALA CA C 52.320 0.200 1 1758 190 188 ALA CB C 18.601 0.200 1 1759 190 188 ALA N N 120.288 0.200 1 1760 191 189 LYS H H 7.615 0.020 1 1761 191 189 LYS HA H 4.303 0.020 1 1762 191 189 LYS HB2 H 1.929 0.020 2 1763 191 189 LYS HB3 H 1.812 0.020 2 1764 191 189 LYS CA C 56.070 0.200 1 1765 191 189 LYS CB C 32.620 0.200 1 1766 191 189 LYS N N 120.129 0.200 1 1767 192 190 LYS H H 7.801 0.020 1 1768 192 190 LYS HA H 4.168 0.020 1 1769 192 190 LYS HB2 H 1.741 0.020 2 1770 192 190 LYS HB3 H 1.851 0.020 2 1771 192 190 LYS HG2 H 1.442 0.020 2 1772 192 190 LYS HG3 H 1.442 0.020 2 1773 192 190 LYS CA C 57.351 0.200 1 1774 192 190 LYS CB C 33.473 0.200 1 1775 192 190 LYS CG C 24.508 0.200 1 1776 192 190 LYS N N 128.419 0.200 1 stop_ save_