data_36133 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of BCL-XL bound to P73-TAD peptide ; _BMRB_accession_number 36133 _BMRB_flat_file_name bmr36133.str _Entry_type original _Submission_date 2018-10-11 _Accession_date 2018-11-15 _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 Yoon M.-K. . . 2 Ha J.-H. . . 3 Lee M.-S. . . 4 Chi S.-W. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 797 "13C chemical shifts" 394 "15N chemical shifts" 164 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-08 update BMRB 'update entry citation' 2018-12-13 original author 'original release' stop_ _Original_release_date 2018-11-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cytoplasmic pro-apoptotic function of the tumor suppressor p73 is mediated through a modified mode of recognition of the anti-apoptotic regulator Bcl-XL. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30429221 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Yoon, M.-K.' M. . . 2 'Kim, B.-Y.' B. . . 3 'Lee, J.-Y.' J. . . 4 'Ha, J.-H.' J. . . 5 Kim S. A. . 6 'Lee, D.-H.' D. . . 7 'Lee, M.-S.' M. . . 8 'Lee, M.-K.' M. . . 9 Choi J. S. . 10 Cho J. H. . 11 'Kim, J.-H.' J. . . 12 Kim S. . . 13 Song J. . . 14 Park S. G. . 15 Park B. C. . 16 'Bae, K.-H.' K. . . 17 Choi S. U. . 18 'Chi, S.-W.' S. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The journal of biological chemistry' _Journal_volume 293 _Journal_issue 51 _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19546 _Page_last 19558 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'peptide from p73 tumor suppressor, Bcl-2-like protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1791.846 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; DGGTTFEHLWSSLEPD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 310 ASP 2 311 GLY 3 312 GLY 4 313 THR 5 314 THR 6 315 PHE 7 316 GLU 8 317 HIS 9 318 LEU 10 319 TRP 11 320 SER 12 321 SER 13 322 LEU 14 323 GLU 15 324 PRO 16 325 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 20804.918 _Mol_thiol_state 'all free' _Details ; This construct is 40 residue-deleted mutant (aa 45-84) with the additional first 4 residues and the last 8 residues from expression vector. ; _Residue_count 181 _Mol_residue_sequence ; MSMAMSQSNRELVVDFLSYK LSQKGYSWSQFSDVEENRTE APEGTESEAVKQALREAGDE FELRYRRAFSDLTSQLHITP GTAYQSFEQVVNELFRDGVN WGRIVAFFSFGGALCVESVD KEMQVLVSRIAAWMATYLND HLEPWIQENGGWDTFVELYG NNAAAESRKGQERLEHHHHH H ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 MET 2 -2 SER 3 -1 MET 4 0 ALA 5 1 MET 6 2 SER 7 3 GLN 8 4 SER 9 5 ASN 10 6 ARG 11 7 GLU 12 8 LEU 13 9 VAL 14 10 VAL 15 11 ASP 16 12 PHE 17 13 LEU 18 14 SER 19 15 TYR 20 16 LYS 21 17 LEU 22 18 SER 23 19 GLN 24 20 LYS 25 21 GLY 26 22 TYR 27 23 SER 28 24 TRP 29 25 SER 30 26 GLN 31 27 PHE 32 28 SER 33 29 ASP 34 30 VAL 35 31 GLU 36 32 GLU 37 33 ASN 38 34 ARG 39 35 THR 40 36 GLU 41 37 ALA 42 38 PRO 43 39 GLU 44 40 GLY 45 41 THR 46 42 GLU 47 43 SER 48 44 GLU 49 45 ALA 50 46 VAL 51 47 LYS 52 48 GLN 53 49 ALA 54 50 LEU 55 51 ARG 56 52 GLU 57 53 ALA 58 54 GLY 59 55 ASP 60 56 GLU 61 57 PHE 62 58 GLU 63 59 LEU 64 60 ARG 65 61 TYR 66 62 ARG 67 63 ARG 68 64 ALA 69 65 PHE 70 66 SER 71 67 ASP 72 68 LEU 73 69 THR 74 70 SER 75 71 GLN 76 72 LEU 77 73 HIS 78 74 ILE 79 75 THR 80 76 PRO 81 77 GLY 82 78 THR 83 79 ALA 84 80 TYR 85 81 GLN 86 82 SER 87 83 PHE 88 84 GLU 89 85 GLN 90 86 VAL 91 87 VAL 92 88 ASN 93 89 GLU 94 90 LEU 95 91 PHE 96 92 ARG 97 93 ASP 98 94 GLY 99 95 VAL 100 96 ASN 101 97 TRP 102 98 GLY 103 99 ARG 104 100 ILE 105 101 VAL 106 102 ALA 107 103 PHE 108 104 PHE 109 105 SER 110 106 PHE 111 107 GLY 112 108 GLY 113 109 ALA 114 110 LEU 115 111 CYS 116 112 VAL 117 113 GLU 118 114 SER 119 115 VAL 120 116 ASP 121 117 LYS 122 118 GLU 123 119 MET 124 120 GLN 125 121 VAL 126 122 LEU 127 123 VAL 128 124 SER 129 125 ARG 130 126 ILE 131 127 ALA 132 128 ALA 133 129 TRP 134 130 MET 135 131 ALA 136 132 THR 137 133 TYR 138 134 LEU 139 135 ASN 140 136 ASP 141 137 HIS 142 138 LEU 143 139 GLU 144 140 PRO 145 141 TRP 146 142 ILE 147 143 GLN 148 144 GLU 149 145 ASN 150 146 GLY 151 147 GLY 152 148 TRP 153 149 ASP 154 150 THR 155 151 PHE 156 152 VAL 157 153 GLU 158 154 LEU 159 155 TYR 160 156 GLY 161 157 ASN 162 158 ASN 163 159 ALA 164 160 ALA 165 161 ALA 166 162 GLU 167 163 SER 168 164 ARG 169 165 LYS 170 166 GLY 171 167 GLN 172 168 GLU 173 169 ARG 174 170 LEU 175 171 GLU 176 172 HIS 177 173 HIS 178 174 HIS 179 175 HIS 180 176 HIS 181 177 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens . $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'BCL2L1, BCL2L, BCLX' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15[U-13C; U-15N]N] Bcl-xL, 2 mM p73 peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1 mM '[U-13C; U-15N]' $entity_1 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.1 mM Bcl-XL, 1 mM p73 peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' $entity_2 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_13C/15N-edited_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-edited NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_transferred_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D transferred NOESY' _Sample_label $sample_2 save_ save_15N/13C-edited,_15N/13C-filtered_3D_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C-edited, 15N/13C-filtered 3D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 40.66 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 4.72 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 118.07 external 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 13C/15N-edited NOESY-HSQC' '2D transferred NOESY' '15N/13C-edited, 15N/13C-filtered 3D NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 310 1 ASP H H 8.27 0.02 1 2 310 1 ASP HA H 4.53 0.02 1 3 311 2 GLY H H 8.62 0.02 1 4 311 2 GLY HA2 H 3.94 0.02 2 5 311 2 GLY HA3 H 3.90 0.02 2 6 312 3 GLY H H 8.42 0.02 1 7 312 3 GLY HA2 H 3.98 0.02 2 8 312 3 GLY HA3 H 3.90 0.02 2 9 313 4 THR H H 8.21 0.02 1 10 313 4 THR HA H 4.34 0.02 1 11 313 4 THR HB H 4.13 0.02 1 12 313 4 THR HG2 H 1.08 0.02 1 13 314 5 THR H H 8.32 0.02 1 14 314 5 THR HA H 4.55 0.02 1 15 314 5 THR HB H 4.13 0.02 1 16 314 5 THR HG2 H 1.08 0.02 1 17 315 6 PHE H H 8.32 0.02 1 18 315 6 PHE HA H 4.27 0.02 1 19 315 6 PHE HB2 H 3.06 0.02 2 20 315 6 PHE HB3 H 2.91 0.02 2 21 316 7 GLU H H 8.33 0.02 1 22 316 7 GLU HA H 4.04 0.02 1 23 316 7 GLU HB2 H 1.85 0.02 2 24 316 7 GLU HB3 H 1.80 0.02 2 25 317 8 HIS H H 8.13 0.02 1 26 317 8 HIS HA H 4.48 0.02 1 27 317 8 HIS HD1 H 7.44 0.02 1 28 317 8 HIS HD2 H 6.91 0.02 1 29 317 8 HIS HE1 H 7.06 0.02 1 30 318 9 LEU H H 8.14 0.02 1 31 318 9 LEU HA H 4.22 0.02 1 32 318 9 LEU HG H 1.35 0.02 1 33 318 9 LEU HD1 H 0.82 0.02 1 34 318 9 LEU HD2 H 0.75 0.02 1 35 319 10 TRP H H 8.13 0.02 1 36 319 10 TRP HA H 4.61 0.02 1 37 319 10 TRP HB2 H 3.27 0.02 2 38 319 10 TRP HB3 H 3.22 0.02 2 39 319 10 TRP HD1 H 7.19 0.02 1 40 319 10 TRP HE1 H 10.14 0.02 1 41 319 10 TRP HE3 H 7.56 0.02 1 42 319 10 TRP HZ2 H 7.39 0.02 1 43 319 10 TRP HH2 H 7.10 0.02 1 44 320 11 SER H H 7.97 0.02 1 45 320 11 SER HA H 4.32 0.02 1 46 320 11 SER HB2 H 3.75 0.02 2 47 320 11 SER HB3 H 3.62 0.02 2 48 321 12 SER H H 8.24 0.02 1 49 321 12 SER HA H 4.32 0.02 1 50 321 12 SER HB2 H 3.85 0.02 2 51 321 12 SER HB3 H 3.80 0.02 2 52 322 13 LEU H H 8.17 0.02 1 53 322 13 LEU HA H 4.29 0.02 1 54 322 13 LEU HG H 1.54 0.02 1 55 322 13 LEU HD1 H 0.87 0.02 1 56 322 13 LEU HD2 H 0.81 0.02 1 57 323 14 GLU H H 8.26 0.02 1 58 323 14 GLU HA H 4.31 0.02 1 59 323 14 GLU HB2 H 2.00 0.02 2 60 323 14 GLU HB3 H 1.83 0.02 2 61 324 15 PRO HA H 4.53 0.02 1 62 324 15 PRO HG2 H 1.98 0.02 2 63 324 15 PRO HG3 H 1.89 0.02 2 64 324 15 PRO HD2 H 3.71 0.02 2 65 324 15 PRO HD3 H 3.66 0.02 2 66 325 16 ASP H H 8.45 0.02 1 67 325 16 ASP HA H 4.33 0.02 1 68 325 16 ASP HB2 H 2.63 0.02 2 69 325 16 ASP HB3 H 2.58 0.02 2 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 13C/15N-edited NOESY-HSQC' '2D transferred NOESY' '15N/13C-edited, 15N/13C-filtered 3D NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 5 MET H H 8.44 0.02 1 2 1 5 MET HA H 4.30 0.02 1 3 1 5 MET CA C 55.50 0.30 1 4 1 5 MET CB C 32.10 0.30 1 5 1 5 MET CG C 32.00 0.30 1 6 1 5 MET N N 120.00 0.30 1 7 2 6 SER H H 8.36 0.02 1 8 2 6 SER HA H 4.50 0.02 1 9 2 6 SER CA C 59.50 0.30 1 10 2 6 SER CB C 62.70 0.30 1 11 2 6 SER N N 116.40 0.30 1 12 3 7 GLN H H 8.36 0.02 1 13 3 7 GLN HA H 4.50 0.02 1 14 3 7 GLN CA C 56.40 0.30 1 15 3 7 GLN CB C 28.60 0.30 1 16 3 7 GLN N N 122.50 0.30 1 17 4 8 SER H H 8.41 0.02 1 18 4 8 SER HA H 4.30 0.02 1 19 4 8 SER HB2 H 3.99 0.02 2 20 4 8 SER HB3 H 3.89 0.02 2 21 4 8 SER CA C 59.60 0.30 1 22 4 8 SER CB C 62.60 0.30 1 23 4 8 SER N N 117.00 0.30 1 24 5 9 ASN H H 8.70 0.02 1 25 5 9 ASN HA H 4.72 0.02 1 26 5 9 ASN CA C 55.40 0.30 1 27 5 9 ASN CB C 37.50 0.30 1 28 5 9 ASN N N 121.60 0.30 1 29 6 10 ARG H H 8.09 0.02 1 30 6 10 ARG HA H 3.91 0.02 1 31 6 10 ARG CA C 59.20 0.30 1 32 6 10 ARG CB C 29.00 0.30 1 33 6 10 ARG N N 120.20 0.30 1 34 7 11 GLU H H 7.99 0.02 1 35 7 11 GLU HA H 3.89 0.02 1 36 7 11 GLU HB2 H 2.09 0.02 2 37 7 11 GLU HB3 H 1.96 0.02 2 38 7 11 GLU CA C 59.00 0.30 1 39 7 11 GLU CB C 29.00 0.30 1 40 7 11 GLU N N 117.70 0.30 1 41 8 12 LEU H H 7.79 0.02 1 42 8 12 LEU HA H 3.86 0.02 1 43 8 12 LEU HB2 H 1.78 0.02 2 44 8 12 LEU HB3 H 1.28 0.02 2 45 8 12 LEU HG H 1.43 0.02 1 46 8 12 LEU HD1 H 0.09 0.02 1 47 8 12 LEU HD2 H -0.02 0.02 1 48 8 12 LEU CA C 57.80 0.30 1 49 8 12 LEU CB C 41.80 0.30 1 50 8 12 LEU CD2 C 24.10 0.30 1 51 8 12 LEU N N 120.10 0.30 1 52 9 13 VAL H H 7.73 0.02 1 53 9 13 VAL HA H 3.88 0.02 1 54 9 13 VAL HB H 2.39 0.02 1 55 9 13 VAL HG1 H 1.21 0.02 1 56 9 13 VAL HG2 H 1.07 0.02 1 57 9 13 VAL CA C 67.10 0.30 1 58 9 13 VAL CB C 31.90 0.30 1 59 9 13 VAL CG1 C 22.70 0.30 1 60 9 13 VAL CG2 C 22.80 0.30 1 61 9 13 VAL N N 117.80 0.30 1 62 10 14 VAL H H 8.31 0.02 1 63 10 14 VAL HA H 2.92 0.02 1 64 10 14 VAL HB H 1.73 0.02 1 65 10 14 VAL HG1 H 0.13 0.02 1 66 10 14 VAL HG2 H 0.84 0.02 1 67 10 14 VAL CA C 66.90 0.30 1 68 10 14 VAL CB C 30.90 0.30 1 69 10 14 VAL CG1 C 19.90 0.30 1 70 10 14 VAL CG2 C 22.60 0.30 1 71 10 14 VAL N N 117.20 0.30 1 72 11 15 ASP H H 8.08 0.02 1 73 11 15 ASP HA H 4.03 0.02 1 74 11 15 ASP HB2 H 2.69 0.02 2 75 11 15 ASP HB3 H 2.52 0.02 2 76 11 15 ASP CA C 58.70 0.30 1 77 11 15 ASP CB C 42.10 0.30 1 78 11 15 ASP N N 120.80 0.30 1 79 12 16 PHE H H 8.33 0.02 1 80 12 16 PHE HA H 3.91 0.02 1 81 12 16 PHE HB2 H 3.47 0.02 2 82 12 16 PHE HB3 H 3.10 0.02 2 83 12 16 PHE CA C 62.80 0.30 1 84 12 16 PHE CB C 39.50 0.30 1 85 12 16 PHE N N 120.20 0.30 1 86 13 17 LEU H H 8.86 0.02 1 87 13 17 LEU HA H 3.94 0.02 1 88 13 17 LEU HB2 H 1.78 0.02 2 89 13 17 LEU HB3 H 1.46 0.02 2 90 13 17 LEU HG H 2.24 0.02 1 91 13 17 LEU HD1 H 0.95 0.02 1 92 13 17 LEU HD2 H 0.93 0.02 1 93 13 17 LEU CA C 57.70 0.30 1 94 13 17 LEU CB C 41.10 0.30 1 95 13 17 LEU CD1 C 25.30 0.30 1 96 13 17 LEU CD2 C 21.80 0.30 1 97 13 17 LEU N N 116.80 0.30 1 98 14 18 SER H H 8.49 0.02 1 99 14 18 SER HA H 4.22 0.02 1 100 14 18 SER HB2 H 3.92 0.02 2 101 14 18 SER HB3 H 3.80 0.02 2 102 14 18 SER CA C 62.00 0.30 1 103 14 18 SER N N 114.10 0.30 1 104 15 19 TYR H H 8.25 0.02 1 105 15 19 TYR HA H 4.32 0.02 1 106 15 19 TYR CA C 59.60 0.30 1 107 15 19 TYR CB C 37.30 0.30 1 108 15 19 TYR N N 124.90 0.30 1 109 16 20 LYS H H 8.33 0.02 1 110 16 20 LYS HA H 3.80 0.02 1 111 16 20 LYS HB2 H 1.77 0.02 2 112 16 20 LYS HB3 H 1.62 0.02 2 113 16 20 LYS HG2 H 1.51 0.02 2 114 16 20 LYS HG3 H 1.32 0.02 2 115 16 20 LYS CA C 56.90 0.30 1 116 16 20 LYS CB C 29.60 0.30 1 117 16 20 LYS N N 120.30 0.30 1 118 17 21 LEU H H 8.68 0.02 1 119 17 21 LEU HA H 4.04 0.02 1 120 17 21 LEU HB2 H 2.10 0.02 2 121 17 21 LEU HB3 H 1.49 0.02 2 122 17 21 LEU HG H 1.82 0.02 1 123 17 21 LEU HD1 H 0.90 0.02 1 124 17 21 LEU HD2 H 0.74 0.02 1 125 17 21 LEU CA C 58.20 0.30 1 126 17 21 LEU CB C 40.40 0.30 1 127 17 21 LEU CD1 C 26.20 0.30 1 128 17 21 LEU CD2 C 23.80 0.30 1 129 17 21 LEU N N 118.40 0.30 1 130 18 22 SER H H 8.35 0.02 1 131 18 22 SER HA H 4.65 0.02 1 132 18 22 SER HB2 H 4.18 0.02 2 133 18 22 SER HB3 H 4.07 0.02 2 134 18 22 SER CA C 60.80 0.30 1 135 18 22 SER CB C 62.60 0.30 1 136 18 22 SER N N 117.70 0.30 1 137 19 23 GLN H H 7.67 0.02 1 138 19 23 GLN HA H 3.96 0.02 1 139 19 23 GLN HB2 H 1.92 0.02 2 140 19 23 GLN HB3 H 1.86 0.02 2 141 19 23 GLN HE21 H 7.55 0.02 1 142 19 23 GLN HE22 H 6.82 0.02 1 143 19 23 GLN CA C 57.90 0.30 1 144 19 23 GLN CB C 28.30 0.30 1 145 19 23 GLN N N 122.90 0.30 1 146 20 24 LYS H H 7.24 0.02 1 147 20 24 LYS HA H 4.40 0.02 1 148 20 24 LYS HB2 H 2.06 0.02 2 149 20 24 LYS HB3 H 1.75 0.02 2 150 20 24 LYS CA C 53.80 0.30 1 151 20 24 LYS CB C 32.00 0.30 1 152 20 24 LYS CG C 24.90 0.30 1 153 20 24 LYS CD C 27.90 0.30 1 154 20 24 LYS CE C 42.20 0.30 1 155 20 24 LYS N N 116.40 0.30 1 156 21 25 GLY H H 7.58 0.02 1 157 21 25 GLY HA2 H 3.95 0.02 2 158 21 25 GLY HA3 H 3.63 0.02 2 159 21 25 GLY CA C 44.70 0.30 1 160 21 25 GLY N N 105.50 0.30 1 161 22 26 TYR H H 7.87 0.02 1 162 22 26 TYR HA H 4.65 0.02 1 163 22 26 TYR HB2 H 3.17 0.02 2 164 22 26 TYR HB3 H 2.75 0.02 2 165 22 26 TYR CA C 55.10 0.30 1 166 22 26 TYR CB C 40.30 0.30 1 167 22 26 TYR N N 119.80 0.30 1 168 23 27 SER H H 8.55 0.02 1 169 23 27 SER HA H 4.30 0.02 1 170 23 27 SER CA C 56.30 0.30 1 171 23 27 SER CB C 64.10 0.30 1 172 23 27 SER N N 115.40 0.30 1 173 24 28 TRP H H 9.00 0.02 1 174 24 28 TRP HA H 4.83 0.02 1 175 24 28 TRP HB2 H 3.42 0.02 2 176 24 28 TRP HB3 H 3.17 0.02 2 177 24 28 TRP HD1 H 6.99 0.02 1 178 24 28 TRP HE1 H 10.04 0.02 1 179 24 28 TRP HE3 H 7.25 0.02 1 180 24 28 TRP CA C 59.40 0.30 1 181 24 28 TRP CB C 30.10 0.30 1 182 24 28 TRP N N 127.50 0.30 1 183 25 29 SER H H 8.21 0.02 1 184 25 29 SER HA H 4.08 0.02 1 185 25 29 SER CA C 59.40 0.30 1 186 25 29 SER CB C 62.30 0.30 1 187 25 29 SER N N 112.30 0.30 1 188 26 30 GLN H H 7.44 0.02 1 189 26 30 GLN HA H 3.87 0.02 1 190 26 30 GLN HB2 H 1.46 0.02 2 191 26 30 GLN HB3 H 1.35 0.02 2 192 26 30 GLN HG2 H 1.93 0.02 2 193 26 30 GLN HG3 H 1.83 0.02 2 194 26 30 GLN CA C 56.90 0.30 1 195 26 30 GLN CB C 28.60 0.30 1 196 26 30 GLN CG C 34.10 0.30 1 197 26 30 GLN N N 119.50 0.30 1 198 27 31 PHE H H 7.33 0.02 1 199 27 31 PHE HA H 4.55 0.02 1 200 27 31 PHE HB2 H 3.00 0.02 2 201 27 31 PHE HB3 H 2.15 0.02 2 202 27 31 PHE CA C 56.10 0.30 1 203 27 31 PHE CB C 39.30 0.30 1 204 27 31 PHE N N 116.50 0.30 1 205 28 32 SER H H 7.33 0.02 1 206 28 32 SER HA H 4.13 0.02 1 207 28 32 SER HB2 H 3.21 0.02 2 208 28 32 SER HB3 H 3.14 0.02 2 209 28 32 SER CA C 56.70 0.30 1 210 28 32 SER CB C 63.80 0.30 1 211 28 32 SER N N 114.10 0.30 1 212 29 33 ASP H H 8.34 0.02 1 213 29 33 ASP HA H 4.57 0.02 1 214 29 33 ASP CA C 54.00 0.30 1 215 29 33 ASP CB C 41.00 0.30 1 216 29 33 ASP N N 122.60 0.30 1 217 30 34 VAL H H 7.94 0.02 1 218 30 34 VAL HA H 4.07 0.02 1 219 30 34 VAL HB H 2.06 0.02 1 220 30 34 VAL HG1 H 0.88 0.02 1 221 30 34 VAL HG2 H 0.84 0.02 1 222 30 34 VAL CA C 62.40 0.30 1 223 30 34 VAL CB C 32.70 0.30 1 224 30 34 VAL CG1 C 20.40 0.30 1 225 30 34 VAL N N 119.20 0.30 1 226 31 35 GLU H H 8.49 0.02 1 227 31 35 GLU HA H 4.22 0.02 1 228 31 35 GLU HB2 H 2.01 0.02 2 229 31 35 GLU HB3 H 1.90 0.02 2 230 31 35 GLU CA C 56.20 0.30 1 231 31 35 GLU CB C 29.60 0.30 1 232 31 35 GLU N N 124.50 0.30 1 233 32 36 GLU H H 8.42 0.02 1 234 32 36 GLU HA H 4.23 0.02 1 235 32 36 GLU HB2 H 1.99 0.02 2 236 32 36 GLU HB3 H 1.88 0.02 2 237 32 36 GLU CA C 56.20 0.30 1 238 32 36 GLU CB C 29.70 0.30 1 239 32 36 GLU N N 122.10 0.30 1 240 33 37 ASN H H 8.48 0.02 1 241 33 37 ASN HA H 4.66 0.02 1 242 33 37 ASN HB2 H 2.80 0.02 2 243 33 37 ASN HB3 H 2.67 0.02 2 244 33 37 ASN HD21 H 7.57 0.02 1 245 33 37 ASN HD22 H 6.88 0.02 1 246 33 37 ASN CA C 53.20 0.30 1 247 33 37 ASN CB C 38.70 0.30 1 248 33 37 ASN N N 119.60 0.30 1 249 34 38 ARG H H 8.30 0.02 1 250 34 38 ARG HA H 4.39 0.02 1 251 34 38 ARG HB2 H 1.85 0.02 2 252 34 38 ARG HB3 H 1.73 0.02 2 253 34 38 ARG CA C 56.10 0.30 1 254 34 38 ARG CB C 30.20 0.30 1 255 34 38 ARG CG C 23.80 0.30 1 256 34 38 ARG CD C 40.00 0.30 1 257 34 38 ARG N N 122.00 0.30 1 258 35 39 THR H H 8.24 0.02 1 259 35 39 THR HA H 4.30 0.02 1 260 35 39 THR HB H 4.19 0.02 1 261 35 39 THR HG1 H 4.75 0.02 1 262 35 39 THR HG2 H 1.17 0.02 1 263 35 39 THR CA C 62.00 0.30 1 264 35 39 THR CB C 69.80 0.30 1 265 35 39 THR CG2 C 21.60 0.30 1 266 35 39 THR N N 115.80 0.30 1 267 36 40 GLU H H 8.38 0.02 1 268 36 40 GLU HA H 4.28 0.02 1 269 36 40 GLU HB2 H 2.03 0.02 2 270 36 40 GLU HB3 H 1.87 0.02 2 271 36 40 GLU CA C 55.80 0.30 1 272 36 40 GLU CB C 30.20 0.30 1 273 36 40 GLU N N 123.00 0.30 1 274 37 41 ALA H H 8.29 0.02 1 275 37 41 ALA HA H 4.26 0.02 1 276 37 41 ALA HB H 1.33 0.02 1 277 37 41 ALA CA C 49.90 0.30 1 278 37 41 ALA CB C 18.30 0.30 1 279 37 41 ALA N N 126.20 0.30 1 280 38 42 PRO HA H 4.57 0.02 1 281 38 42 PRO HD2 H 3.75 0.02 2 282 38 42 PRO HD3 H 3.64 0.02 2 283 38 42 PRO CG C 27.30 0.30 1 284 38 42 PRO CD C 50.40 0.30 1 285 39 43 GLU H H 8.60 0.02 1 286 39 43 GLU HA H 4.38 0.02 1 287 39 43 GLU HB2 H 2.02 0.02 2 288 39 43 GLU HB3 H 1.93 0.02 2 289 39 43 GLU CA C 56.30 0.30 1 290 39 43 GLU CB C 29.70 0.30 1 291 39 43 GLU CG C 32.00 0.30 1 292 39 43 GLU N N 121.00 0.30 1 293 40 44 GLY H H 8.51 0.02 1 294 40 44 GLY HA2 H 4.25 0.02 2 295 40 44 GLY HA3 H 4.05 0.02 2 296 40 44 GLY CA C 45.40 0.30 1 297 40 44 GLY N N 110.30 0.30 1 298 41 45 THR H H 8.23 0.02 1 299 41 45 THR HA H 4.36 0.02 1 300 41 45 THR HB H 4.29 0.02 1 301 41 45 THR HG1 H 4.75 0.02 1 302 41 45 THR HG2 H 1.16 0.02 1 303 41 45 THR CA C 62.30 0.30 1 304 41 45 THR CB C 69.90 0.30 1 305 41 45 THR N N 113.00 0.30 1 306 42 46 GLU H H 8.85 0.02 1 307 42 46 GLU HA H 4.31 0.02 1 308 42 46 GLU HB2 H 2.07 0.02 2 309 42 46 GLU HB3 H 1.95 0.02 2 310 42 46 GLU HG2 H 2.29 0.02 2 311 42 46 GLU HG3 H 2.27 0.02 2 312 42 46 GLU CA C 57.10 0.30 1 313 42 46 GLU CB C 29.20 0.30 1 314 42 46 GLU CG C 36.00 0.30 1 315 42 46 GLU N N 123.10 0.30 1 316 43 47 SER H H 8.42 0.02 1 317 43 47 SER HA H 4.32 0.02 1 318 43 47 SER HB2 H 3.91 0.02 2 319 43 47 SER HB3 H 3.86 0.02 2 320 43 47 SER CA C 58.50 0.30 1 321 43 47 SER CB C 63.10 0.30 1 322 43 47 SER N N 115.30 0.30 1 323 44 48 GLU H H 8.24 0.02 1 324 44 48 GLU HA H 4.34 0.02 1 325 44 48 GLU CA C 58.60 0.30 1 326 44 48 GLU CB C 28.80 0.30 1 327 44 48 GLU N N 122.80 0.30 1 328 45 49 ALA H H 8.16 0.02 1 329 45 49 ALA HA H 4.11 0.02 1 330 45 49 ALA HB H 1.46 0.02 1 331 45 49 ALA CA C 55.00 0.30 1 332 45 49 ALA CB C 18.30 0.30 1 333 45 49 ALA N N 120.70 0.30 1 334 46 50 VAL H H 7.50 0.02 1 335 46 50 VAL HA H 3.45 0.02 1 336 46 50 VAL HB H 1.92 0.02 1 337 46 50 VAL HG1 H 0.51 0.02 1 338 46 50 VAL HG2 H 1.02 0.02 1 339 46 50 VAL CA C 65.30 0.30 1 340 46 50 VAL CB C 31.10 0.30 1 341 46 50 VAL CG2 C 22.80 0.30 1 342 46 50 VAL N N 118.80 0.30 1 343 47 51 LYS H H 7.45 0.02 1 344 47 51 LYS HA H 3.68 0.02 1 345 47 51 LYS HB2 H 2.04 0.02 2 346 47 51 LYS HB3 H 1.91 0.02 2 347 47 51 LYS HG2 H 1.29 0.02 2 348 47 51 LYS HG3 H 1.09 0.02 2 349 47 51 LYS HD2 H 1.53 0.02 2 350 47 51 LYS HD3 H 1.42 0.02 2 351 47 51 LYS HE2 H 2.49 0.02 2 352 47 51 LYS HE3 H 2.32 0.02 2 353 47 51 LYS CA C 58.80 0.30 1 354 47 51 LYS CB C 31.70 0.30 1 355 47 51 LYS N N 117.90 0.30 1 356 48 52 GLN H H 8.13 0.02 1 357 48 52 GLN HA H 3.67 0.02 1 358 48 52 GLN HB2 H 2.04 0.02 2 359 48 52 GLN HB3 H 1.94 0.02 2 360 48 52 GLN HE21 H 7.85 0.02 1 361 48 52 GLN HE22 H 6.81 0.02 1 362 48 52 GLN CA C 58.20 0.30 1 363 48 52 GLN CB C 27.60 0.30 1 364 48 52 GLN N N 116.30 0.30 1 365 49 53 ALA H H 7.75 0.02 1 366 49 53 ALA HA H 4.21 0.02 1 367 49 53 ALA HB H 1.44 0.02 1 368 49 53 ALA CA C 54.90 0.30 1 369 49 53 ALA CB C 18.40 0.30 1 370 49 53 ALA N N 120.40 0.30 1 371 50 54 LEU H H 8.47 0.02 1 372 50 54 LEU HA H 4.10 0.02 1 373 50 54 LEU HG H 1.21 0.02 1 374 50 54 LEU HD1 H 0.11 0.02 1 375 50 54 LEU HD2 H -0.38 0.02 1 376 50 54 LEU CA C 57.80 0.30 1 377 50 54 LEU CB C 42.10 0.30 1 378 50 54 LEU CD1 C 23.40 0.30 1 379 50 54 LEU CD2 C 23.20 0.30 1 380 50 54 LEU N N 120.20 0.30 1 381 51 55 ARG H H 8.15 0.02 1 382 51 55 ARG HA H 3.71 0.02 1 383 51 55 ARG HB2 H 1.60 0.02 2 384 51 55 ARG HB3 H 1.42 0.02 2 385 51 55 ARG HG3 H 0.60 0.02 1 386 51 55 ARG HD2 H 2.34 0.02 2 387 51 55 ARG HD3 H 2.19 0.02 2 388 51 55 ARG CA C 60.30 0.30 1 389 51 55 ARG CB C 30.40 0.30 1 390 51 55 ARG N N 118.60 0.30 1 391 52 56 GLU H H 7.87 0.02 1 392 52 56 GLU HA H 4.14 0.02 1 393 52 56 GLU HB2 H 2.20 0.02 2 394 52 56 GLU HB3 H 2.17 0.02 2 395 52 56 GLU HG2 H 2.59 0.02 2 396 52 56 GLU HG3 H 2.39 0.02 2 397 52 56 GLU CA C 59.30 0.30 1 398 52 56 GLU CB C 29.10 0.30 1 399 52 56 GLU CG C 36.60 0.30 1 400 52 56 GLU N N 116.50 0.30 1 401 53 57 ALA H H 8.91 0.02 1 402 53 57 ALA HA H 4.13 0.02 1 403 53 57 ALA HB H 1.59 0.02 1 404 53 57 ALA CA C 54.80 0.30 1 405 53 57 ALA CB C 19.20 0.30 1 406 53 57 ALA N N 123.40 0.30 1 407 54 58 GLY H H 9.12 0.02 1 408 54 58 GLY CA C 46.60 0.30 1 409 54 58 GLY N N 108.10 0.30 1 410 55 59 ASP H H 8.16 0.02 1 411 55 59 ASP HA H 4.41 0.02 1 412 55 59 ASP HB2 H 3.00 0.02 2 413 55 59 ASP HB3 H 2.68 0.02 2 414 55 59 ASP CA C 55.00 0.30 1 415 55 59 ASP CB C 41.70 0.30 1 416 55 59 ASP N N 122.50 0.30 1 417 56 60 GLU H H 8.28 0.02 1 418 56 60 GLU HA H 4.25 0.02 1 419 56 60 GLU N N 120.80 0.30 1 420 57 61 PHE H H 8.70 0.02 1 421 57 61 PHE HA H 4.32 0.02 1 422 57 61 PHE CA C 60.40 0.30 1 423 57 61 PHE CB C 39.30 0.30 1 424 57 61 PHE N N 121.60 0.30 1 425 58 62 GLU H H 8.13 0.02 1 426 58 62 GLU HA H 4.08 0.02 1 427 58 62 GLU HB2 H 2.05 0.02 2 428 58 62 GLU HB3 H 1.94 0.02 2 429 58 62 GLU N N 116.20 0.30 1 430 59 63 LEU H H 7.47 0.02 1 431 59 63 LEU HA H 4.19 0.02 1 432 59 63 LEU HB2 H 1.76 0.02 2 433 59 63 LEU HB3 H 1.67 0.02 2 434 59 63 LEU HG H 1.64 0.02 1 435 59 63 LEU HD1 H 0.89 0.02 1 436 59 63 LEU HD2 H 0.87 0.02 1 437 59 63 LEU CA C 56.90 0.30 1 438 59 63 LEU CB C 42.80 0.30 1 439 59 63 LEU CD1 C 24.30 0.30 1 440 59 63 LEU CD2 C 24.30 0.30 1 441 59 63 LEU N N 117.00 0.30 1 442 60 64 ARG H H 7.99 0.02 1 443 60 64 ARG HA H 3.90 0.02 1 444 60 64 ARG CA C 57.50 0.30 1 445 60 64 ARG CB C 30.60 0.30 1 446 60 64 ARG N N 117.70 0.30 1 447 61 65 TYR H H 7.94 0.02 1 448 61 65 TYR HA H 4.55 0.02 1 449 61 65 TYR CA C 55.80 0.30 1 450 61 65 TYR N N 119.10 0.30 1 451 62 66 ARG H H 7.32 0.02 1 452 62 66 ARG HA H 4.02 0.02 1 453 62 66 ARG HB2 H 1.96 0.02 2 454 62 66 ARG HB3 H 1.78 0.02 2 455 62 66 ARG CA C 59.00 0.30 1 456 62 66 ARG CB C 29.60 0.30 1 457 62 66 ARG CG C 26.90 0.30 1 458 62 66 ARG CD C 43.30 0.30 1 459 62 66 ARG N N 119.90 0.30 1 460 63 67 ARG H H 8.48 0.02 1 461 63 67 ARG HA H 4.15 0.02 1 462 63 67 ARG HB2 H 1.92 0.02 2 463 63 67 ARG HB3 H 1.79 0.02 2 464 63 67 ARG HD2 H 3.25 0.02 2 465 63 67 ARG HD3 H 3.17 0.02 2 466 63 67 ARG N N 119.50 0.30 1 467 64 68 ALA H H 7.92 0.02 1 468 64 68 ALA HA H 4.09 0.02 1 469 64 68 ALA HB H 1.30 0.02 1 470 64 68 ALA CA C 54.60 0.30 1 471 64 68 ALA CB C 18.40 0.30 1 472 64 68 ALA N N 122.20 0.30 1 473 65 69 PHE H H 8.55 0.02 1 474 65 69 PHE HA H 4.70 0.02 1 475 65 69 PHE CA C 58.20 0.30 1 476 65 69 PHE CB C 38.50 0.30 1 477 65 69 PHE N N 115.60 0.30 1 478 66 70 SER H H 8.31 0.02 1 479 66 70 SER CA C 61.30 0.30 1 480 66 70 SER CB C 62.90 0.30 1 481 66 70 SER N N 117.10 0.30 1 482 67 71 ASP H H 8.45 0.02 1 483 67 71 ASP HA H 4.42 0.02 1 484 67 71 ASP CA C 56.40 0.30 1 485 67 71 ASP CB C 40.30 0.30 1 486 67 71 ASP N N 122.00 0.30 1 487 68 72 LEU H H 7.92 0.02 1 488 68 72 LEU HA H 4.02 0.02 1 489 68 72 LEU HB2 H 1.68 0.02 2 490 68 72 LEU HB3 H 1.43 0.02 2 491 68 72 LEU HG H 1.49 0.02 1 492 68 72 LEU HD1 H 0.53 0.02 1 493 68 72 LEU HD2 H 0.59 0.02 1 494 68 72 LEU CA C 56.60 0.30 1 495 68 72 LEU CB C 42.00 0.30 1 496 68 72 LEU CD1 C 24.30 0.30 1 497 68 72 LEU CD2 C 24.20 0.30 1 498 68 72 LEU N N 121.20 0.30 1 499 69 73 THR H H 8.51 0.02 1 500 69 73 THR HA H 4.02 0.02 1 501 69 73 THR HB H 4.26 0.02 1 502 69 73 THR HG1 H 4.73 0.02 1 503 69 73 THR HG2 H 1.10 0.02 1 504 69 73 THR CA C 65.70 0.30 1 505 69 73 THR CB C 68.20 0.30 1 506 69 73 THR CG2 C 22.50 0.30 1 507 69 73 THR N N 110.20 0.30 1 508 70 74 SER H H 7.72 0.02 1 509 70 74 SER HA H 4.31 0.02 1 510 70 74 SER CA C 60.50 0.30 1 511 70 74 SER CB C 62.60 0.30 1 512 70 74 SER N N 116.30 0.30 1 513 71 75 GLN H H 7.70 0.02 1 514 71 75 GLN HA H 4.02 0.02 1 515 71 75 GLN HB2 H 2.12 0.02 2 516 71 75 GLN HB3 H 2.03 0.02 2 517 71 75 GLN HG2 H 2.49 0.02 2 518 71 75 GLN HG3 H 2.37 0.02 2 519 71 75 GLN CA C 56.80 0.30 1 520 71 75 GLN CB C 29.10 0.30 1 521 71 75 GLN CG C 33.90 0.30 1 522 71 75 GLN N N 118.90 0.30 1 523 72 76 LEU H H 7.47 0.02 1 524 72 76 LEU HA H 4.29 0.02 1 525 72 76 LEU HG H 1.04 0.02 1 526 72 76 LEU HD1 H 0.97 0.02 1 527 72 76 LEU HD2 H 0.93 0.02 1 528 72 76 LEU CA C 54.70 0.30 1 529 72 76 LEU CB C 43.30 0.30 1 530 72 76 LEU CG C 26.80 0.30 1 531 72 76 LEU CD1 C 23.20 0.30 1 532 72 76 LEU CD2 C 23.70 0.30 1 533 72 76 LEU N N 118.00 0.30 1 534 73 77 HIS H H 8.19 0.02 1 535 73 77 HIS HA H 4.62 0.02 1 536 73 77 HIS CA C 55.80 0.30 1 537 73 77 HIS CB C 30.00 0.30 1 538 73 77 HIS N N 119.50 0.30 1 539 74 78 ILE H H 8.75 0.02 1 540 74 78 ILE HA H 4.18 0.02 1 541 74 78 ILE HB H 1.74 0.02 1 542 74 78 ILE HG12 H 1.52 0.02 2 543 74 78 ILE HG13 H 1.37 0.02 2 544 74 78 ILE HG2 H 0.87 0.02 1 545 74 78 ILE HD1 H 0.91 0.02 1 546 74 78 ILE CA C 61.70 0.30 1 547 74 78 ILE CB C 37.90 0.30 1 548 74 78 ILE CG2 C 17.40 0.30 1 549 74 78 ILE CD1 C 13.90 0.30 1 550 74 78 ILE N N 122.10 0.30 1 551 75 79 THR HA H 4.60 0.02 1 552 75 79 THR HB H 4.93 0.02 1 553 75 79 THR HG2 H 1.21 0.02 1 554 75 79 THR CG2 C 21.40 0.30 1 555 77 81 GLY HA2 H 4.29 0.02 2 556 77 81 GLY HA3 H 4.05 0.02 2 557 78 82 THR H H 8.07 0.02 1 558 78 82 THR HA H 4.27 0.02 1 559 78 82 THR HB H 4.04 0.02 1 560 78 82 THR HG2 H 1.51 0.02 1 561 78 82 THR CA C 62.00 0.30 1 562 78 82 THR CB C 69.20 0.30 1 563 78 82 THR CG2 C 22.60 0.30 1 564 78 82 THR N N 113.10 0.30 1 565 79 83 ALA H H 8.83 0.02 1 566 79 83 ALA HA H 4.78 0.02 1 567 79 83 ALA HB H 1.63 0.02 1 568 79 83 ALA CB C 21.20 0.30 1 569 80 84 TYR H H 8.85 0.02 1 570 80 84 TYR HA H 4.79 0.02 1 571 80 84 TYR N N 121.30 0.30 1 572 81 85 GLN H H 8.52 0.02 1 573 81 85 GLN HA H 3.76 0.02 1 574 81 85 GLN HB2 H 2.09 0.02 2 575 81 85 GLN HB3 H 1.98 0.02 2 576 81 85 GLN HE21 H 7.33 0.02 1 577 81 85 GLN HE22 H 7.00 0.02 1 578 81 85 GLN CG C 34.50 0.30 1 579 81 85 GLN N N 115.00 0.30 1 580 82 86 SER H H 7.33 0.02 1 581 82 86 SER HA H 4.55 0.02 1 582 82 86 SER HG H 4.76 0.02 1 583 82 86 SER N N 114.10 0.30 1 584 83 87 PHE H H 6.96 0.02 1 585 83 87 PHE HA H 3.90 0.02 1 586 84 88 GLU H H 8.65 0.02 1 587 84 88 GLU HA H 3.30 0.02 1 588 84 88 GLU HB2 H 1.86 0.02 2 589 84 88 GLU HB3 H 1.25 0.02 2 590 84 88 GLU HG2 H 2.45 0.02 2 591 84 88 GLU HG3 H 2.11 0.02 2 592 84 88 GLU CA C 58.70 0.30 1 593 84 88 GLU CB C 29.70 0.30 1 594 84 88 GLU N N 119.70 0.30 1 595 85 89 GLN H H 7.61 0.02 1 596 85 89 GLN HA H 3.87 0.02 1 597 85 89 GLN HB2 H 2.11 0.02 2 598 85 89 GLN HB3 H 2.05 0.02 2 599 85 89 GLN HG2 H 2.45 0.02 2 600 85 89 GLN HG3 H 2.34 0.02 2 601 85 89 GLN CA C 58.70 0.30 1 602 85 89 GLN CB C 28.00 0.30 1 603 85 89 GLN CG C 30.60 0.30 1 604 85 89 GLN N N 115.20 0.30 1 605 86 90 VAL H H 7.14 0.02 1 606 86 90 VAL HA H 3.62 0.02 1 607 86 90 VAL HB H 1.83 0.02 1 608 86 90 VAL HG1 H 0.94 0.02 1 609 86 90 VAL HG2 H 0.52 0.02 1 610 86 90 VAL CA C 65.30 0.30 1 611 86 90 VAL CB C 31.10 0.30 1 612 86 90 VAL CG2 C 22.20 0.30 1 613 86 90 VAL N N 118.50 0.30 1 614 87 91 VAL H H 7.92 0.02 1 615 87 91 VAL HA H 3.00 0.02 1 616 87 91 VAL HB H 1.08 0.02 1 617 87 91 VAL HG1 H -0.03 0.02 1 618 87 91 VAL HG2 H 0.11 0.02 1 619 87 91 VAL CA C 66.00 0.30 1 620 87 91 VAL CB C 30.80 0.30 1 621 87 91 VAL CG1 C 22.40 0.30 1 622 87 91 VAL N N 119.80 0.30 1 623 88 92 ASN H H 8.47 0.02 1 624 88 92 ASN HA H 4.24 0.02 1 625 88 92 ASN HB2 H 2.95 0.02 2 626 88 92 ASN HB3 H 2.61 0.02 2 627 88 92 ASN CA C 54.80 0.30 1 628 88 92 ASN CB C 36.50 0.30 1 629 88 92 ASN N N 117.60 0.30 1 630 89 93 GLU H H 7.33 0.02 1 631 89 93 GLU HA H 3.97 0.02 1 632 89 93 GLU CA C 58.30 0.30 1 633 89 93 GLU CB C 28.30 0.30 1 634 89 93 GLU N N 118.80 0.30 1 635 90 94 LEU H H 7.49 0.02 1 636 90 94 LEU HA H 3.73 0.02 1 637 90 94 LEU HB2 H 1.14 0.02 2 638 90 94 LEU HB3 H 1.03 0.02 2 639 90 94 LEU HG H 0.81 0.02 1 640 90 94 LEU HD1 H 0.44 0.02 1 641 90 94 LEU HD2 H 0.36 0.02 1 642 90 94 LEU CA C 56.60 0.30 1 643 90 94 LEU CB C 40.50 0.30 1 644 90 94 LEU CD1 C 23.70 0.30 1 645 90 94 LEU CD2 C 24.00 0.30 1 646 90 94 LEU N N 121.10 0.30 1 647 91 95 PHE H H 6.95 0.02 1 648 91 95 PHE HA H 4.51 0.02 1 649 91 95 PHE HB2 H 3.23 0.02 2 650 91 95 PHE HB3 H 2.35 0.02 2 651 91 95 PHE CA C 57.00 0.30 1 652 91 95 PHE CB C 38.80 0.30 1 653 91 95 PHE N N 113.10 0.30 1 654 92 96 ARG H H 7.21 0.02 1 655 92 96 ARG HA H 3.91 0.02 1 656 92 96 ARG HB2 H 1.93 0.02 2 657 92 96 ARG HB3 H 1.71 0.02 2 658 92 96 ARG HG2 H 1.59 0.02 2 659 92 96 ARG HG3 H 1.54 0.02 2 660 92 96 ARG CA C 59.20 0.30 1 661 92 96 ARG CB C 29.40 0.30 1 662 92 96 ARG N N 124.00 0.30 1 663 93 97 ASP H H 8.71 0.02 1 664 93 97 ASP HA H 4.79 0.02 1 665 93 97 ASP HB2 H 2.81 0.02 2 666 93 97 ASP HB3 H 2.46 0.02 2 667 93 97 ASP CA C 53.50 0.30 1 668 93 97 ASP CB C 40.60 0.30 1 669 93 97 ASP N N 116.90 0.30 1 670 94 98 GLY H H 7.53 0.02 1 671 94 98 GLY HA2 H 4.43 0.02 2 672 94 98 GLY HA3 H 3.64 0.02 2 673 94 98 GLY CA C 43.30 0.30 1 674 94 98 GLY N N 108.80 0.30 1 675 95 99 VAL H H 8.24 0.02 1 676 95 99 VAL HA H 3.51 0.02 1 677 95 99 VAL HB H 0.22 0.02 1 678 95 99 VAL HG1 H 0.33 0.02 1 679 95 99 VAL HG2 H -0.70 0.02 1 680 95 99 VAL CA C 62.50 0.30 1 681 95 99 VAL CB C 31.50 0.30 1 682 95 99 VAL CG1 C 20.90 0.30 1 683 95 99 VAL CG2 C 22.80 0.30 1 684 95 99 VAL N N 120.70 0.30 1 685 96 100 ASN H H 6.34 0.02 1 686 96 100 ASN HA H 4.52 0.02 1 687 96 100 ASN HB2 H 3.13 0.02 2 688 96 100 ASN HB3 H 2.86 0.02 2 689 96 100 ASN HD21 H 7.11 0.02 1 690 96 100 ASN HD22 H 6.65 0.02 1 691 96 100 ASN CA C 51.30 0.30 1 692 96 100 ASN CB C 39.30 0.30 1 693 96 100 ASN N N 116.00 0.30 1 694 97 101 TRP H H 8.55 0.02 1 695 97 101 TRP HA H 4.02 0.02 1 696 97 101 TRP HB2 H 3.26 0.02 2 697 97 101 TRP HB3 H 2.97 0.02 2 698 97 101 TRP HD1 H 7.63 0.02 1 699 97 101 TRP HE1 H 10.26 0.02 1 700 97 101 TRP HE3 H 6.94 0.02 1 701 97 101 TRP HZ2 H 6.77 0.02 1 702 97 101 TRP HZ3 H 5.33 0.02 1 703 97 101 TRP CA C 60.40 0.30 1 704 97 101 TRP CB C 30.30 0.30 1 705 97 101 TRP N N 118.50 0.30 1 706 98 102 GLY H H 8.54 0.02 1 707 98 102 GLY HA2 H 3.92 0.02 2 708 98 102 GLY HA3 H 3.82 0.02 2 709 98 102 GLY CA C 47.10 0.30 1 710 98 102 GLY N N 106.70 0.30 1 711 99 103 ARG H H 8.21 0.02 1 712 99 103 ARG HA H 3.91 0.02 1 713 99 103 ARG HG2 H 1.43 0.02 2 714 99 103 ARG HG3 H 1.38 0.02 2 715 99 103 ARG CA C 58.20 0.30 1 716 99 103 ARG CB C 30.30 0.30 1 717 99 103 ARG N N 121.40 0.30 1 718 100 104 ILE H H 7.76 0.02 1 719 100 104 ILE HA H 3.93 0.02 1 720 100 104 ILE HB H 2.38 0.02 1 721 100 104 ILE HG2 H 1.27 0.02 1 722 100 104 ILE HD1 H 0.27 0.02 1 723 100 104 ILE CA C 66.60 0.30 1 724 100 104 ILE CB C 35.80 0.30 1 725 100 104 ILE CG1 C 30.60 0.30 1 726 100 104 ILE CG2 C 17.40 0.30 1 727 100 104 ILE CD1 C 13.90 0.30 1 728 100 104 ILE N N 121.00 0.30 1 729 101 105 VAL H H 8.31 0.02 1 730 101 105 VAL HA H 3.43 0.02 1 731 101 105 VAL HB H 2.31 0.02 1 732 101 105 VAL HG1 H 0.84 0.02 1 733 101 105 VAL HG2 H 1.10 0.02 1 734 101 105 VAL CA C 67.60 0.30 1 735 101 105 VAL CB C 30.20 0.30 1 736 101 105 VAL CG1 C 21.20 0.30 1 737 101 105 VAL CG2 C 23.40 0.30 1 738 101 105 VAL N N 121.20 0.30 1 739 102 106 ALA H H 7.73 0.02 1 740 102 106 ALA HA H 3.19 0.02 1 741 102 106 ALA HB H 1.16 0.02 1 742 102 106 ALA CA C 54.80 0.30 1 743 102 106 ALA CB C 18.30 0.30 1 744 102 106 ALA N N 121.70 0.30 1 745 103 107 PHE H H 8.07 0.02 1 746 103 107 PHE HA H 3.96 0.02 1 747 103 107 PHE HB2 H 3.81 0.02 2 748 103 107 PHE HB3 H 3.17 0.02 2 749 103 107 PHE HE1 H 6.75 0.02 3 750 103 107 PHE HE2 H 6.66 0.02 3 751 103 107 PHE CA C 60.20 0.30 1 752 103 107 PHE CB C 37.90 0.30 1 753 103 107 PHE N N 119.60 0.30 1 754 104 108 PHE H H 8.02 0.02 1 755 104 108 PHE HA H 3.33 0.02 1 756 104 108 PHE CA C 62.80 0.30 1 757 104 108 PHE CB C 35.90 0.30 1 758 104 108 PHE N N 120.60 0.30 1 759 105 109 SER H H 8.54 0.02 1 760 105 109 SER HA H 4.82 0.02 1 761 105 109 SER HG H 5.01 0.02 1 762 105 109 SER CA C 56.40 0.30 1 763 105 109 SER CB C 64.70 0.30 1 764 105 109 SER N N 115.40 0.30 1 765 106 110 PHE H H 9.16 0.02 1 766 106 110 PHE HA H 4.10 0.02 1 767 106 110 PHE HB2 H 3.07 0.02 2 768 106 110 PHE HB3 H 2.89 0.02 2 769 106 110 PHE CA C 59.60 0.30 1 770 106 110 PHE CB C 38.10 0.30 1 771 106 110 PHE N N 124.70 0.30 1 772 107 111 GLY H H 8.05 0.02 1 773 107 111 GLY HA2 H 4.25 0.02 2 774 107 111 GLY HA3 H 3.29 0.02 2 775 107 111 GLY CA C 47.50 0.30 1 776 107 111 GLY N N 106.40 0.30 1 777 108 112 GLY H H 8.91 0.02 1 778 108 112 GLY HA2 H 3.93 0.02 2 779 108 112 GLY HA3 H 3.69 0.02 2 780 108 112 GLY CA C 47.30 0.30 1 781 108 112 GLY N N 107.70 0.30 1 782 109 113 ALA H H 8.32 0.02 1 783 109 113 ALA HA H 4.18 0.02 1 784 109 113 ALA HB H 1.64 0.02 1 785 109 113 ALA CA C 54.70 0.30 1 786 109 113 ALA CB C 18.30 0.30 1 787 109 113 ALA N N 124.80 0.30 1 788 110 114 LEU H H 8.26 0.02 1 789 110 114 LEU HA H 4.02 0.02 1 790 110 114 LEU HB2 H 1.68 0.02 2 791 110 114 LEU HB3 H 1.30 0.02 2 792 110 114 LEU HG H 1.42 0.02 1 793 110 114 LEU HD1 H 0.76 0.02 1 794 110 114 LEU HD2 H 0.57 0.02 1 795 110 114 LEU CA C 56.80 0.30 1 796 110 114 LEU CB C 41.80 0.30 1 797 110 114 LEU CD1 C 24.20 0.30 1 798 110 114 LEU CD2 C 25.40 0.30 1 799 110 114 LEU N N 119.30 0.30 1 800 111 115 CYS H H 8.18 0.02 1 801 111 115 CYS HA H 3.78 0.02 1 802 111 115 CYS HB2 H 3.18 0.02 2 803 111 115 CYS HB3 H 2.69 0.02 2 804 111 115 CYS CA C 64.10 0.30 1 805 111 115 CYS CB C 26.50 0.30 1 806 111 115 CYS N N 119.50 0.30 1 807 112 116 VAL H H 8.10 0.02 1 808 112 116 VAL HA H 3.34 0.02 1 809 112 116 VAL HB H 2.12 0.02 1 810 112 116 VAL HG1 H 1.00 0.02 1 811 112 116 VAL HG2 H 1.03 0.02 1 812 112 116 VAL CA C 66.70 0.30 1 813 112 116 VAL CB C 31.10 0.30 1 814 112 116 VAL CG2 C 22.10 0.30 1 815 112 116 VAL N N 119.10 0.30 1 816 113 117 GLU H H 8.17 0.02 1 817 113 117 GLU HA H 4.07 0.02 1 818 113 117 GLU HB2 H 2.12 0.02 2 819 113 117 GLU HB3 H 2.02 0.02 2 820 113 117 GLU CA C 59.10 0.30 1 821 113 117 GLU CB C 28.70 0.30 1 822 113 117 GLU N N 119.40 0.30 1 823 114 118 SER H H 7.73 0.02 1 824 114 118 SER HA H 4.05 0.02 1 825 114 118 SER HB2 H 3.82 0.02 2 826 114 118 SER HB3 H 3.64 0.02 2 827 114 118 SER HG H 4.76 0.02 1 828 114 118 SER CA C 62.90 0.30 1 829 114 118 SER CB C 61.50 0.30 1 830 114 118 SER N N 113.80 0.30 1 831 115 119 VAL H H 7.38 0.02 1 832 115 119 VAL HA H 3.16 0.02 1 833 115 119 VAL HB H 1.60 0.02 1 834 115 119 VAL HG1 H 0.07 0.02 1 835 115 119 VAL HG2 H 0.31 0.02 1 836 115 119 VAL CA C 66.60 0.30 1 837 115 119 VAL CB C 31.20 0.30 1 838 115 119 VAL CG1 C 21.10 0.30 1 839 115 119 VAL CG2 C 22.60 0.30 1 840 115 119 VAL N N 121.00 0.30 1 841 116 120 ASP H H 8.37 0.02 1 842 116 120 ASP HA H 4.37 0.02 1 843 116 120 ASP HB2 H 2.91 0.02 2 844 116 120 ASP HB3 H 2.68 0.02 2 845 116 120 ASP CA C 57.30 0.30 1 846 116 120 ASP CB C 40.70 0.30 1 847 116 120 ASP N N 123.00 0.30 1 848 117 121 LYS H H 7.67 0.02 1 849 117 121 LYS HA H 4.36 0.02 1 850 117 121 LYS HB2 H 2.19 0.02 2 851 117 121 LYS HB3 H 2.08 0.02 2 852 117 121 LYS HG2 H 1.62 0.02 2 853 117 121 LYS HG3 H 1.43 0.02 2 854 117 121 LYS HD2 H 1.66 0.02 2 855 117 121 LYS HD3 H 1.59 0.02 2 856 117 121 LYS CA C 55.60 0.30 1 857 117 121 LYS CB C 31.60 0.30 1 858 117 121 LYS CG C 25.50 0.30 1 859 117 121 LYS CD C 29.10 0.30 1 860 117 121 LYS CE C 42.10 0.30 1 861 117 121 LYS N N 116.00 0.30 1 862 118 122 GLU H H 7.92 0.02 1 863 118 122 GLU HA H 3.93 0.02 1 864 118 122 GLU HB2 H 2.30 0.02 2 865 118 122 GLU HB3 H 2.26 0.02 2 866 118 122 GLU CA C 57.30 0.30 1 867 118 122 GLU CB C 26.40 0.30 1 868 118 122 GLU N N 114.10 0.30 1 869 119 123 MET H H 8.53 0.02 1 870 119 123 MET HA H 4.78 0.02 1 871 119 123 MET HB2 H 1.89 0.02 2 872 119 123 MET HB3 H 1.86 0.02 2 873 119 123 MET HG2 H 2.49 0.02 2 874 119 123 MET HG3 H 2.38 0.02 2 875 119 123 MET CA C 52.90 0.30 1 876 119 123 MET CB C 32.00 0.30 1 877 119 123 MET N N 119.20 0.30 1 878 120 124 GLN H H 8.75 0.02 1 879 120 124 GLN HA H 3.45 0.02 1 880 120 124 GLN HG2 H 2.47 0.02 2 881 120 124 GLN HG3 H 2.26 0.02 2 882 120 124 GLN HE21 H 7.50 0.02 1 883 120 124 GLN HE22 H 6.96 0.02 1 884 120 124 GLN CA C 59.60 0.30 1 885 120 124 GLN CB C 27.10 0.30 1 886 120 124 GLN CG C 33.80 0.30 1 887 120 124 GLN N N 119.60 0.30 1 888 121 125 VAL H H 7.95 0.02 1 889 121 125 VAL HA H 4.01 0.02 1 890 121 125 VAL HB H 2.16 0.02 1 891 121 125 VAL HG1 H 0.86 0.02 1 892 121 125 VAL HG2 H 0.92 0.02 1 893 121 125 VAL CA C 63.00 0.30 1 894 121 125 VAL CB C 31.00 0.30 1 895 121 125 VAL CG1 C 19.90 0.30 1 896 121 125 VAL CG2 C 20.30 0.30 1 897 121 125 VAL N N 117.20 0.30 1 898 122 126 LEU H H 7.87 0.02 1 899 122 126 LEU HA H 3.86 0.02 1 900 122 126 LEU HB2 H 1.84 0.02 2 901 122 126 LEU HB3 H 1.20 0.02 2 902 122 126 LEU HG H 1.54 0.02 1 903 122 126 LEU HD1 H 0.75 0.02 1 904 122 126 LEU HD2 H 0.65 0.02 1 905 122 126 LEU CA C 55.20 0.30 1 906 122 126 LEU CB C 40.80 0.30 1 907 122 126 LEU CD1 C 26.20 0.30 1 908 122 126 LEU CD2 C 22.60 0.30 1 909 122 126 LEU N N 117.30 0.30 1 910 123 127 VAL H H 7.42 0.02 1 911 123 127 VAL HA H 3.36 0.02 1 912 123 127 VAL HB H 1.73 0.02 1 913 123 127 VAL HG1 H 0.43 0.02 1 914 123 127 VAL HG2 H 0.37 0.02 1 915 123 127 VAL CA C 67.50 0.30 1 916 123 127 VAL CB C 30.30 0.30 1 917 123 127 VAL CG1 C 23.00 0.30 1 918 123 127 VAL CG2 C 21.50 0.30 1 919 123 127 VAL N N 120.00 0.30 1 920 124 128 SER H H 8.33 0.02 1 921 124 128 SER HA H 3.95 0.02 1 922 124 128 SER CA C 61.20 0.30 1 923 124 128 SER CB C 61.90 0.30 1 924 124 128 SER N N 111.10 0.30 1 925 125 129 ARG H H 6.66 0.02 1 926 125 129 ARG HA H 3.67 0.02 1 927 125 129 ARG HB2 H 1.56 0.02 2 928 125 129 ARG HB3 H 1.45 0.02 2 929 125 129 ARG HG2 H 1.22 0.02 2 930 125 129 ARG HG3 H 1.07 0.02 2 931 125 129 ARG HD2 H 3.16 0.02 2 932 125 129 ARG HD3 H 2.81 0.02 2 933 125 129 ARG CA C 58.00 0.30 1 934 125 129 ARG CB C 29.20 0.30 1 935 125 129 ARG N N 123.40 0.30 1 936 126 130 ILE H H 8.08 0.02 1 937 126 130 ILE HA H 2.82 0.02 1 938 126 130 ILE HB H 1.58 0.02 1 939 126 130 ILE HG12 H 1.19 0.02 2 940 126 130 ILE HG13 H 0.89 0.02 2 941 126 130 ILE HG2 H 0.67 0.02 1 942 126 130 ILE HD1 H 0.50 0.02 1 943 126 130 ILE CA C 64.80 0.30 1 944 126 130 ILE CB C 37.00 0.30 1 945 126 130 ILE CG1 C 29.60 0.30 1 946 126 130 ILE CG2 C 18.10 0.30 1 947 126 130 ILE CD1 C 14.40 0.30 1 948 126 130 ILE N N 118.70 0.30 1 949 127 131 ALA H H 7.68 0.02 1 950 127 131 ALA HA H 3.85 0.02 1 951 127 131 ALA HB H 1.48 0.02 1 952 127 131 ALA CA C 54.70 0.30 1 953 127 131 ALA CB C 18.10 0.30 1 954 127 131 ALA N N 119.60 0.30 1 955 128 132 ALA H H 7.34 0.02 1 956 128 132 ALA HA H 4.15 0.02 1 957 128 132 ALA HB H 1.54 0.02 1 958 128 132 ALA CA C 54.80 0.30 1 959 128 132 ALA CB C 17.60 0.30 1 960 128 132 ALA N N 120.80 0.30 1 961 129 133 TRP H H 9.06 0.02 1 962 129 133 TRP HA H 4.61 0.02 1 963 129 133 TRP HB2 H 2.97 0.02 2 964 129 133 TRP HB3 H 2.65 0.02 2 965 129 133 TRP HD1 H 7.11 0.02 1 966 129 133 TRP HE1 H 10.11 0.02 1 967 129 133 TRP HE3 H 6.41 0.02 1 968 129 133 TRP HZ2 H 6.98 0.02 1 969 129 133 TRP CA C 57.30 0.30 1 970 129 133 TRP CB C 28.20 0.30 1 971 129 133 TRP N N 121.60 0.30 1 972 130 134 MET H H 8.98 0.02 1 973 130 134 MET HA H 4.31 0.02 1 974 130 134 MET HB2 H 1.56 0.02 2 975 130 134 MET HB3 H 1.43 0.02 2 976 130 134 MET HG2 H 2.83 0.02 2 977 130 134 MET HG3 H 2.35 0.02 2 978 130 134 MET HE H 1.18 0.02 1 979 130 134 MET CA C 59.60 0.30 1 980 130 134 MET CB C 34.20 0.30 1 981 130 134 MET CG C 34.50 0.30 1 982 130 134 MET N N 117.50 0.30 1 983 131 135 ALA H H 8.25 0.02 1 984 131 135 ALA HA H 4.10 0.02 1 985 131 135 ALA HB H 1.60 0.02 1 986 131 135 ALA CA C 55.50 0.30 1 987 131 135 ALA CB C 17.50 0.30 1 988 131 135 ALA N N 121.10 0.30 1 989 132 136 THR H H 8.63 0.02 1 990 132 136 THR HA H 3.93 0.02 1 991 132 136 THR HB H 4.25 0.02 1 992 132 136 THR HG1 H 4.75 0.02 1 993 132 136 THR HG2 H 1.01 0.02 1 994 132 136 THR CA C 67.20 0.30 1 995 132 136 THR CB C 68.40 0.30 1 996 132 136 THR CG2 C 21.00 0.30 1 997 132 136 THR N N 117.00 0.30 1 998 133 137 TYR H H 8.91 0.02 1 999 133 137 TYR HA H 4.40 0.02 1 1000 133 137 TYR N N 123.40 0.30 1 1001 134 138 LEU H H 8.85 0.02 1 1002 134 138 LEU HA H 3.77 0.02 1 1003 134 138 LEU HB2 H 2.09 0.02 2 1004 134 138 LEU HB3 H 1.89 0.02 2 1005 134 138 LEU HG H 1.56 0.02 1 1006 134 138 LEU HD1 H 1.14 0.02 1 1007 134 138 LEU HD2 H 1.13 0.02 1 1008 134 138 LEU CA C 59.10 0.30 1 1009 134 138 LEU CB C 42.60 0.30 1 1010 134 138 LEU CG C 22.80 0.30 1 1011 134 138 LEU CD1 C 26.00 0.30 1 1012 134 138 LEU CD2 C 26.20 0.30 1 1013 134 138 LEU N N 119.90 0.30 1 1014 135 139 ASN H H 8.41 0.02 1 1015 135 139 ASN HA H 4.33 0.02 1 1016 135 139 ASN HB2 H 2.97 0.02 2 1017 135 139 ASN HB3 H 2.88 0.02 2 1018 135 139 ASN HD21 H 7.65 0.02 1 1019 135 139 ASN HD22 H 6.92 0.02 1 1020 135 139 ASN CA C 56.30 0.30 1 1021 135 139 ASN CB C 39.10 0.30 1 1022 135 139 ASN N N 117.80 0.30 1 1023 136 140 ASP H H 8.54 0.02 1 1024 136 140 ASP HA H 4.30 0.02 1 1025 136 140 ASP HB2 H 2.41 0.02 2 1026 136 140 ASP HB3 H 2.02 0.02 2 1027 136 140 ASP CA C 55.90 0.30 1 1028 136 140 ASP CB C 40.40 0.30 1 1029 136 140 ASP N N 115.60 0.30 1 1030 137 141 HIS H H 8.22 0.02 1 1031 137 141 HIS HA H 4.51 0.02 1 1032 137 141 HIS HD2 H 6.10 0.02 1 1033 137 141 HIS CA C 55.90 0.30 1 1034 137 141 HIS CB C 30.40 0.30 1 1035 137 141 HIS N N 111.70 0.30 1 1036 138 142 LEU H H 7.30 0.02 1 1037 138 142 LEU HA H 4.50 0.02 1 1038 138 142 LEU HG H 1.12 0.02 1 1039 138 142 LEU HD1 H 0.26 0.02 1 1040 138 142 LEU HD2 H -0.27 0.02 1 1041 138 142 LEU CA C 55.90 0.30 1 1042 138 142 LEU CB C 42.70 0.30 1 1043 138 142 LEU CD1 C 24.60 0.30 1 1044 138 142 LEU CD2 C 21.70 0.30 1 1045 138 142 LEU N N 117.30 0.30 1 1046 139 143 GLU H H 8.63 0.02 1 1047 139 143 GLU HA H 4.22 0.02 1 1048 139 143 GLU CA C 60.40 0.30 1 1049 139 143 GLU CB C 27.30 0.30 1 1050 139 143 GLU N N 121.60 0.30 1 1051 140 144 PRO HA H 4.19 0.02 1 1052 140 144 PRO CA C 66.30 0.30 1 1053 141 145 TRP H H 7.18 0.02 1 1054 141 145 TRP HA H 3.81 0.02 1 1055 141 145 TRP HB2 H 3.15 0.02 2 1056 141 145 TRP HB3 H 3.08 0.02 2 1057 141 145 TRP HD1 H 7.04 0.02 1 1058 141 145 TRP HE1 H 9.49 0.02 1 1059 141 145 TRP HE3 H 6.32 0.02 1 1060 141 145 TRP CA C 61.70 0.30 1 1061 141 145 TRP CB C 28.20 0.30 1 1062 141 145 TRP N N 118.20 0.30 1 1063 142 146 ILE H H 8.44 0.02 1 1064 142 146 ILE HA H 2.87 0.02 1 1065 142 146 ILE HB H 1.82 0.02 1 1066 142 146 ILE HG2 H 0.59 0.02 1 1067 142 146 ILE HD1 H 0.42 0.02 1 1068 142 146 ILE CA C 66.10 0.30 1 1069 142 146 ILE CB C 37.60 0.30 1 1070 142 146 ILE CG2 C 13.60 0.30 1 1071 142 146 ILE CD1 C 16.00 0.30 1 1072 142 146 ILE N N 122.30 0.30 1 1073 143 147 GLN H H 8.47 0.02 1 1074 143 147 GLN HA H 3.89 0.02 1 1075 143 147 GLN HB2 H 2.06 0.02 2 1076 143 147 GLN HB3 H 2.00 0.02 2 1077 143 147 GLN CA C 58.20 0.30 1 1078 143 147 GLN CB C 27.60 0.30 1 1079 143 147 GLN N N 116.90 0.30 1 1080 144 148 GLU H H 7.64 0.02 1 1081 144 148 GLU HA H 4.05 0.02 1 1082 144 148 GLU HG2 H 2.20 0.02 2 1083 144 148 GLU HG3 H 2.08 0.02 2 1084 144 148 GLU CA C 57.60 0.30 1 1085 144 148 GLU CB C 29.20 0.30 1 1086 144 148 GLU N N 119.40 0.30 1 1087 145 149 ASN H H 7.17 0.02 1 1088 145 149 ASN HA H 4.41 0.02 1 1089 145 149 ASN HB2 H 1.81 0.02 2 1090 145 149 ASN HB3 H 0.94 0.02 2 1091 145 149 ASN HD21 H 6.08 0.02 1 1092 145 149 ASN HD22 H 5.85 0.02 1 1093 145 149 ASN CA C 53.30 0.30 1 1094 145 149 ASN CB C 37.40 0.30 1 1095 145 149 ASN N N 116.80 0.30 1 1096 146 150 GLY H H 7.42 0.02 1 1097 146 150 GLY HA2 H 4.43 0.02 2 1098 146 150 GLY HA3 H 3.69 0.02 2 1099 146 150 GLY CA C 45.60 0.30 1 1100 146 150 GLY N N 105.10 0.30 1 1101 147 151 GLY H H 8.53 0.02 1 1102 147 151 GLY HA2 H 4.45 0.02 2 1103 147 151 GLY HA3 H 3.62 0.02 2 1104 147 151 GLY CA C 44.20 0.30 1 1105 147 151 GLY N N 108.60 0.30 1 1106 148 152 TRP H H 8.68 0.02 1 1107 148 152 TRP HA H 4.46 0.02 1 1108 148 152 TRP HB2 H 3.49 0.02 2 1109 148 152 TRP HB3 H 3.09 0.02 2 1110 148 152 TRP HE1 H 9.86 0.02 1 1111 148 152 TRP CA C 60.10 0.30 1 1112 148 152 TRP CB C 29.20 0.30 1 1113 148 152 TRP N N 118.40 0.30 1 1114 149 153 ASP H H 8.90 0.02 1 1115 149 153 ASP HA H 4.41 0.02 1 1116 149 153 ASP CA C 57.20 0.30 1 1117 149 153 ASP CB C 39.80 0.30 1 1118 149 153 ASP N N 118.10 0.30 1 1119 150 154 THR H H 7.59 0.02 1 1120 150 154 THR HA H 3.96 0.02 1 1121 150 154 THR HB H 4.42 0.02 1 1122 150 154 THR HG1 H 4.74 0.02 1 1123 150 154 THR HG2 H 1.41 0.02 1 1124 150 154 THR CA C 66.30 0.30 1 1125 150 154 THR CB C 68.30 0.30 1 1126 150 154 THR CG2 C 22.40 0.30 1 1127 150 154 THR N N 117.00 0.30 1 1128 151 155 PHE H H 6.57 0.02 1 1129 151 155 PHE HA H 4.40 0.02 1 1130 151 155 PHE CA C 61.20 0.30 1 1131 151 155 PHE CB C 37.30 0.30 1 1132 151 155 PHE N N 122.40 0.30 1 1133 152 156 VAL H H 7.82 0.02 1 1134 152 156 VAL HA H 3.03 0.02 1 1135 152 156 VAL HB H 2.15 0.02 1 1136 152 156 VAL HG1 H 0.84 0.02 1 1137 152 156 VAL HG2 H 1.11 0.02 1 1138 152 156 VAL CA C 66.40 0.30 1 1139 152 156 VAL CB C 31.00 0.30 1 1140 152 156 VAL CG1 C 24.40 0.30 1 1141 152 156 VAL CG2 C 24.40 0.30 1 1142 152 156 VAL N N 117.50 0.30 1 1143 153 157 GLU H H 7.50 0.02 1 1144 153 157 GLU HA H 3.87 0.02 1 1145 153 157 GLU HG2 H 2.30 0.02 2 1146 153 157 GLU HG3 H 2.17 0.02 2 1147 153 157 GLU CA C 58.70 0.30 1 1148 153 157 GLU CB C 29.20 0.30 1 1149 153 157 GLU N N 120.10 0.30 1 1150 154 158 LEU H H 7.71 0.02 1 1151 154 158 LEU HA H 3.98 0.02 1 1152 154 158 LEU HB2 H 1.50 0.02 2 1153 154 158 LEU HB3 H 1.02 0.02 2 1154 154 158 LEU HG H 1.61 0.02 1 1155 154 158 LEU HD1 H 0.84 0.02 1 1156 154 158 LEU HD2 H 0.81 0.02 1 1157 154 158 LEU CA C 56.50 0.30 1 1158 154 158 LEU CB C 43.50 0.30 1 1159 154 158 LEU CG C 26.00 0.30 1 1160 154 158 LEU CD1 C 25.50 0.30 1 1161 154 158 LEU CD2 C 23.30 0.30 1 1162 154 158 LEU N N 117.80 0.30 1 1163 155 159 TYR H H 8.20 0.02 1 1164 155 159 TYR HA H 4.14 0.02 1 1165 155 159 TYR HB2 H 2.60 0.02 2 1166 155 159 TYR HB3 H 1.76 0.02 2 1167 155 159 TYR CA C 59.50 0.30 1 1168 155 159 TYR CB C 38.80 0.30 1 1169 155 159 TYR N N 116.30 0.30 1 1170 156 160 GLY H H 8.04 0.02 1 1171 156 160 GLY HA2 H 4.04 0.02 2 1172 156 160 GLY HA3 H 3.73 0.02 2 1173 156 160 GLY CA C 45.50 0.30 1 1174 156 160 GLY N N 108.00 0.30 1 1175 157 161 ASN H H 8.34 0.02 1 1176 157 161 ASN HA H 4.64 0.02 1 1177 157 161 ASN HB2 H 2.80 0.02 2 1178 157 161 ASN HB3 H 2.70 0.02 2 1179 157 161 ASN CA C 53.30 0.30 1 1180 157 161 ASN CB C 38.80 0.30 1 1181 157 161 ASN N N 118.50 0.30 1 1182 158 162 ASN H H 8.39 0.02 1 1183 158 162 ASN HA H 4.60 0.02 1 1184 158 162 ASN HB2 H 2.80 0.02 2 1185 158 162 ASN HB3 H 2.69 0.02 2 1186 158 162 ASN HD21 H 7.61 0.02 1 1187 158 162 ASN HD22 H 6.90 0.02 1 1188 158 162 ASN CA C 53.40 0.30 1 1189 158 162 ASN CB C 38.70 0.30 1 1190 158 162 ASN N N 119.30 0.30 1 1191 159 163 ALA H H 8.19 0.02 1 1192 159 163 ALA HA H 4.16 0.02 1 1193 159 163 ALA HB H 1.34 0.02 1 1194 159 163 ALA CA C 53.50 0.30 1 1195 159 163 ALA CB C 18.60 0.30 1 1196 159 163 ALA N N 123.60 0.30 1 1197 160 164 ALA H H 8.13 0.02 1 1198 160 164 ALA HA H 4.21 0.02 1 1199 160 164 ALA HB H 1.38 0.02 1 1200 160 164 ALA CA C 53.00 0.30 1 1201 160 164 ALA CB C 18.50 0.30 1 1202 160 164 ALA N N 121.90 0.30 1 1203 161 165 ALA H H 8.03 0.02 1 1204 161 165 ALA HA H 4.13 0.02 1 1205 161 165 ALA HB H 1.39 0.02 1 1206 161 165 ALA CA C 53.60 0.30 1 1207 161 165 ALA CB C 18.80 0.30 1 1208 161 165 ALA N N 122.40 0.30 1 1209 162 166 GLU H H 8.30 0.02 1 1210 162 166 GLU HA H 4.15 0.02 1 1211 162 166 GLU HB2 H 2.03 0.02 2 1212 162 166 GLU HB3 H 1.97 0.02 2 1213 162 166 GLU CA C 57.40 0.30 1 1214 162 166 GLU CB C 29.30 0.30 1 1215 162 166 GLU N N 118.60 0.30 1 1216 163 167 SER H H 8.11 0.02 1 1217 163 167 SER HA H 4.35 0.02 1 1218 163 167 SER CA C 59.30 0.30 1 1219 163 167 SER CB C 63.00 0.30 1 1220 163 167 SER N N 115.40 0.30 1 1221 164 168 ARG H H 8.06 0.02 1 1222 164 168 ARG HB2 H 1.87 0.02 2 1223 164 168 ARG HB3 H 1.75 0.02 2 1224 164 168 ARG HG2 H 1.64 0.02 2 1225 164 168 ARG HG3 H 1.56 0.02 2 1226 164 168 ARG CA C 56.20 0.30 1 1227 164 168 ARG CB C 30.60 0.30 1 1228 164 168 ARG N N 122.00 0.30 1 1229 165 169 LYS H H 8.11 0.02 1 1230 165 169 LYS HA H 4.23 0.02 1 1231 165 169 LYS HB2 H 1.83 0.02 2 1232 165 169 LYS HB3 H 1.78 0.02 2 1233 165 169 LYS HG2 H 1.48 0.02 2 1234 165 169 LYS HG3 H 1.40 0.02 2 1235 165 169 LYS CA C 57.10 0.30 1 1236 165 169 LYS CB C 32.70 0.30 1 1237 165 169 LYS CG C 24.80 0.30 1 1238 165 169 LYS N N 121.20 0.30 1 1239 166 170 GLY H H 8.44 0.02 1 1240 166 170 GLY HA2 H 3.98 0.02 2 1241 166 170 GLY HA3 H 3.90 0.02 2 1242 166 170 GLY CA C 45.60 0.30 1 1243 166 170 GLY N N 109.60 0.30 1 1244 167 171 GLN H H 8.14 0.02 1 1245 167 171 GLN HA H 4.26 0.02 1 1246 167 171 GLN HG2 H 2.31 0.02 2 1247 167 171 GLN HG3 H 2.09 0.02 2 1248 167 171 GLN HE21 H 7.08 0.02 1 1249 167 171 GLN HE22 H 6.35 0.02 1 1250 167 171 GLN CA C 55.70 0.30 1 1251 167 171 GLN CB C 28.70 0.30 1 1252 167 171 GLN N N 119.80 0.30 1 1253 168 172 GLU H H 8.51 0.02 1 1254 168 172 GLU HA H 4.18 0.02 1 1255 168 172 GLU HG2 H 2.29 0.02 2 1256 168 172 GLU HG3 H 2.23 0.02 2 1257 168 172 GLU CA C 56.80 0.30 1 1258 168 172 GLU CB C 29.20 0.30 1 1259 168 172 GLU N N 121.60 0.30 1 1260 169 173 ARG H H 8.25 0.02 1 1261 169 173 ARG HA H 4.27 0.02 1 1262 169 173 ARG HB2 H 1.81 0.02 2 1263 169 173 ARG HB3 H 1.72 0.02 2 1264 169 173 ARG HG2 H 1.61 0.02 2 1265 169 173 ARG HG3 H 1.55 0.02 2 1266 169 173 ARG CA C 56.30 0.30 1 1267 169 173 ARG CB C 30.00 0.30 1 1268 169 173 ARG CG C 27.20 0.30 1 1269 169 173 ARG CD C 43.30 0.30 1 1270 169 173 ARG N N 121.30 0.30 1 1271 170 174 LEU H H 8.11 0.02 1 1272 170 174 LEU HA H 4.26 0.02 1 1273 170 174 LEU HB2 H 1.59 0.02 2 1274 170 174 LEU HB3 H 1.48 0.02 2 1275 170 174 LEU HG H 1.56 0.02 1 1276 170 174 LEU CA C 55.30 0.30 1 1277 170 174 LEU CB C 42.20 0.30 1 1278 170 174 LEU N N 122.50 0.30 1 1279 171 175 GLU H H 8.27 0.02 1 1280 171 175 GLU HA H 4.17 0.02 1 1281 171 175 GLU HG2 H 2.20 0.02 2 1282 171 175 GLU HG3 H 2.12 0.02 2 1283 171 175 GLU CA C 56.50 0.30 1 1284 171 175 GLU CB C 29.90 0.30 1 1285 171 175 GLU CG C 36.10 0.30 1 1286 171 175 GLU N N 120.90 0.30 1 stop_ save_