data_18138 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the Multi-Drug Resistant HIV-1 Protease Variant, MDR 769 ; _BMRB_accession_number 18138 _BMRB_flat_file_name bmr18138.str _Entry_type original _Submission_date 2011-12-13 _Accession_date 2011-12-13 _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 'De Vera' 'Ian Mitchelle' S . 2 Fanucci Gail E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 88 "13C chemical shifts" 177 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-09-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C, and 15N chemical shift assignment for HIV-1 protease subtypes and multi-drug resistant variant MDR 769.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22752791 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Xi . . 2 'de Vera' 'Ian Mitchelle S' . . 3 Veloro Angelo M. . 4 Rocca James R. . 5 Simmerling Carlos . . 6 Dunn Ben M. . 7 Fanucci Gail E. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 202 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MDR 769 homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MDR 769, subunit 1' $HIV-1_protease_MDR_769 'MDR 769, subunit 2' $HIV-1_protease_MDR_769 stop_ _System_molecular_weight 21300 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HIV-1_protease_MDR_769 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIV-1_protease_MDR_769 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; PQITLWQRPIVTIKIGGQLK EALLNTGADDTVLEEVNLPG RWKPKLIGGIGGFVKVRQYD QVPIEIAGHKVIGTVLVGPT PANVIGRNLMTQIGATLNF ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLN 3 ILE 4 THR 5 LEU 6 TRP 7 GLN 8 ARG 9 PRO 10 ILE 11 VAL 12 THR 13 ILE 14 LYS 15 ILE 16 GLY 17 GLY 18 GLN 19 LEU 20 LYS 21 GLU 22 ALA 23 LEU 24 LEU 25 ASN 26 THR 27 GLY 28 ALA 29 ASP 30 ASP 31 THR 32 VAL 33 LEU 34 GLU 35 GLU 36 VAL 37 ASN 38 LEU 39 PRO 40 GLY 41 ARG 42 TRP 43 LYS 44 PRO 45 LYS 46 LEU 47 ILE 48 GLY 49 GLY 50 ILE 51 GLY 52 GLY 53 PHE 54 VAL 55 LYS 56 VAL 57 ARG 58 GLN 59 TYR 60 ASP 61 GLN 62 VAL 63 PRO 64 ILE 65 GLU 66 ILE 67 ALA 68 GLY 69 HIS 70 LYS 71 VAL 72 ILE 73 GLY 74 THR 75 VAL 76 LEU 77 VAL 78 GLY 79 PRO 80 THR 81 PRO 82 ALA 83 ASN 84 VAL 85 ILE 86 GLY 87 ARG 88 ASN 89 LEU 90 MET 91 THR 92 GLN 93 ILE 94 GLY 95 ALA 96 THR 97 LEU 98 ASN 99 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1RPI "Crystal Structures Of A Multidrug-Resistant Hiv-1 Protease Reveal An Expanded Active Site Cavity" 100.00 99 97.98 97.98 5.39e-61 PDB 1RQ9 "Crystal Structures Of A Multidrug-Resistant Hiv-1 Protease Reveal An Expanded Active Site Cavity" 100.00 99 97.98 97.98 5.39e-61 PDB 1RV7 "Crystal Structures Of A Multidrug-Resistant Hiv-1 Protease Reveal An Expanded Active Site Cavity" 100.00 99 97.98 97.98 5.39e-61 PDB 1TW7 "Wide Open 1.3a Structure Of A Multi-Drug Resistant Hiv-1 Protease Represents A Novel Drug Target" 100.00 99 97.98 97.98 5.39e-61 PDB 3OQ7 "Crystal Structures Of Multidrug-resistant Clinical Isolate 769 Hiv-1 Protease Variants" 100.00 99 96.97 96.97 2.50e-60 PDB 3OQA "Crystal Structures Of Multidrug-Resistant Clinical Isolate 769 Hiv-1 Protease Variants" 100.00 99 96.97 97.98 1.06e-60 PDB 3OQD "Crystal Structures Of Multidrug-Resistant Clinical Isolate 769 Hiv-1 Protease Variants" 100.00 99 96.97 96.97 4.37e-60 PDB 3OTS "Mdr769 Hiv-1 Protease Complexed With MaCA HEPTA-Peptide" 100.00 99 97.98 97.98 5.39e-61 PDB 3OTY "Mdr769 Hiv-1 Protease Complexed With RtRH HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3OU1 "Mdr769 Hiv-1 Protease Complexed With RhIN HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3OU3 "Mdr769 Hiv-1 Protease Complexed With PrRT HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3OU4 "Mdr769 Hiv-1 Protease Complexed With TfPR HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3OUA "Mdr769 Hiv-1 Protease Complexed With P1P6 HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3OUB "Mdr769 Hiv-1 Protease Complexed With NcP1 HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3OUC "Mdr769 Hiv-1 Protease Complexed With P2NC HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3OUD "Mdr769 Hiv-1 Protease Complexed With CaP2 HEPTA-Peptide" 100.00 99 96.97 96.97 2.50e-60 PDB 3PJ6 "Crystal Structures Of Multidrug-Resistant Clinical Isolate 769 Hiv-1 Protease Variants" 100.00 99 96.97 97.98 8.61e-61 PDB 3R0W "Crystal Structures Of Multidrug-Resistant Hiv-1 Protease In Complex With Mechanism-Based Aspartyl Protease Inhibitors." 100.00 99 96.97 96.97 2.50e-60 PDB 3R0Y "Crystal Structures Of Multidrug-Resistant Hiv-1 Protease In Complex With Mechanism-Based Aspartyl Protease Inhibitors" 100.00 99 96.97 96.97 2.50e-60 PDB 4EYR "Crystal Structure Of Multidrug-resistant Clinical Isolate 769 Hiv-1 Protease In Complex With Ritonavir" 100.00 99 96.97 96.97 2.50e-60 PDB 4FAE "Substrate P2NC IN COMPLEX WITH A HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Protease Variant" 100.00 99 96.97 96.97 2.50e-60 PDB 4FAF "Substrate CaP2 IN COMPLEX WITH A HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Protease Variant" 100.00 99 96.97 96.97 2.50e-60 PDB 4L1A "Crystallographic Study Of Multi-drug Resistant Hiv-1 Protease Lopinavir Complex: Mechanism Of Drug Recognition And Resistance" 100.00 99 96.97 96.97 2.50e-60 PDB 4NKK "Crystal Structure Of A Multi-drug Resistant Clinical Isolate-769 Hiv-1 Protease Variant That Is Resistant To The Dimerization I" 100.00 99 96.97 97.98 8.61e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIV-1_protease_MDR_769 'E. coli' 562 Bacteria . Escherichia coli 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 $HIV-1_protease_MDR_769 'recombinant technology' . Escherichia coli 'BL21(DE3) PLysS' pET23a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MDR_769_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV-1_protease_MDR_769 100 uM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 2 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $MDR_769_sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $MDR_769_sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $MDR_769_sample save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $MDR_769_sample save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $MDR_769_sample save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_MDR_769_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.00 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $MDR_769_sample stop_ _Sample_conditions_label $MDR_769_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MDR 769, subunit 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 1 1 PRO CA C 62.277 0.2 1 2 1 1 PRO CB C 33.089 0.2 1 3 2 2 GLN H H 8.552 0.02 1 4 2 2 GLN CA C 55.679 0.2 1 5 2 2 GLN CB C 31.003 0.2 1 6 2 2 GLN N N 120.458 0.2 1 7 3 3 ILE H H 9.468 0.02 1 8 3 3 ILE CA C 60.531 0.2 1 9 3 3 ILE CB C 39.647 0.2 1 10 3 3 ILE N N 127.728 0.2 1 11 4 4 THR H H 8.434 0.02 1 12 4 4 THR CA C 61.31 0.2 1 13 4 4 THR CB C 70.41 0.2 1 14 4 4 THR N N 115.945 0.2 1 15 6 6 TRP H H 7.345 0.02 1 16 6 6 TRP CA C 59.23 0.2 1 17 6 6 TRP CB C 28.923 0.2 1 18 6 6 TRP N N 120.24 0.2 1 19 7 7 GLN H H 7.542 0.02 1 20 7 7 GLN CA C 52.855 0.2 1 21 7 7 GLN CB C 31.111 0.2 1 22 7 7 GLN N N 113.905 0.2 1 23 8 8 ARG H H 8.79 0.02 1 24 8 8 ARG CA C 56.06 0.2 1 25 8 8 ARG CB C 29.731 0.2 1 26 8 8 ARG N N 121.063 0.2 1 27 9 9 PRO CA C 62.188 0.2 1 28 9 9 PRO CB C 29.521 0.2 1 29 10 10 ILE H H 7.732 0.02 1 30 10 10 ILE CA C 59.102 0.2 1 31 10 10 ILE CB C 39.014 0.2 1 32 10 10 ILE N N 127.976 0.2 1 33 11 11 VAL H H 9.062 0.02 1 34 11 11 VAL CA C 58.598 0.2 1 35 11 11 VAL CB C 35.696 0.2 1 36 11 11 VAL N N 119.711 0.2 1 37 12 12 THR H H 8.479 0.02 1 38 12 12 THR CA C 62.711 0.2 1 39 12 12 THR CB C 69.879 0.2 1 40 12 12 THR N N 116.351 0.2 1 41 13 13 ILE H H 9.272 0.02 1 42 13 13 ILE CA C 58.082 0.2 1 43 13 13 ILE CB C 41.335 0.2 1 44 13 13 ILE N N 121.353 0.2 1 45 14 14 LYS H H 8.752 0.02 1 46 14 14 LYS CA C 54.933 0.2 1 47 14 14 LYS CB C 35.192 0.2 1 48 14 14 LYS N N 122.35 0.2 1 49 15 15 ILE CA C 58.954 0.2 1 50 16 16 GLY H H 9.604 0.02 1 51 16 16 GLY CA C 47.137 0.2 1 52 16 16 GLY N N 118.44 0.2 1 53 17 17 GLY H H 8.827 0.02 1 54 17 17 GLY CA C 45.12 0.2 1 55 17 17 GLY N N 105.683 0.2 1 56 18 18 GLN H H 7.973 0.02 1 57 18 18 GLN CA C 54.363 0.2 1 58 18 18 GLN CB C 31.559 0.2 1 59 18 18 GLN N N 119.688 0.2 1 60 19 19 LEU H H 8.516 0.02 1 61 19 19 LEU CA C 53.759 0.2 1 62 19 19 LEU CB C 42.79 0.2 1 63 19 19 LEU N N 123.61 0.2 1 64 20 20 LYS H H 9.067 0.02 1 65 20 20 LYS CA C 60.564 0.2 1 66 20 20 LYS CB C 37.151 0.2 1 67 20 20 LYS N N 123.165 0.2 1 68 21 21 GLU CA C 55.045 0.2 1 69 22 22 ALA H H 9.279 0.02 1 70 22 22 ALA CA C 50.776 0.2 1 71 22 22 ALA CB C 24.364 0.2 1 72 22 22 ALA N N 123.559 0.2 1 73 23 23 LEU H H 8.872 0.02 1 74 23 23 LEU CA C 53.721 0.2 1 75 23 23 LEU CB C 45.099 0.2 1 76 23 23 LEU N N 120.542 0.2 1 77 24 24 LEU H H 8.552 0.02 1 78 24 24 LEU CA C 55.205 0.2 1 79 24 24 LEU CB C 40.741 0.2 1 80 24 24 LEU N N 125.527 0.2 1 81 25 25 ASN H H 8.921 0.02 1 82 25 25 ASN CA C 51.566 0.2 1 83 25 25 ASN CB C 41.107 0.2 1 84 25 25 ASN N N 125.711 0.2 1 85 26 26 THR H H 8.376 0.02 1 86 26 26 THR CA C 65.049 0.2 1 87 26 26 THR CB C 69.274 0.2 1 88 26 26 THR N N 111.731 0.2 1 89 27 27 GLY H H 8.355 0.02 1 90 27 27 GLY CA C 45.636 0.2 1 91 27 27 GLY N N 107 0.2 1 92 28 28 ALA H H 7.339 0.02 1 93 28 28 ALA CA C 50.28 0.2 1 94 28 28 ALA CB C 20.701 0.2 1 95 28 28 ALA N N 124.654 0.2 1 96 29 29 ASP H H 8.808 0.02 1 97 29 29 ASP CA C 57.445 0.2 1 98 29 29 ASP CB C 41.333 0.2 1 99 29 29 ASP N N 122.439 0.2 1 100 30 30 ASP H H 7.637 0.02 1 101 30 30 ASP CA C 53.675 0.2 1 102 30 30 ASP CB C 43.934 0.2 1 103 30 30 ASP N N 116.273 0.2 1 104 31 31 THR H H 8.586 0.02 1 105 31 31 THR CA C 63.597 0.2 1 106 31 31 THR CB C 71.419 0.2 1 107 31 31 THR N N 119.742 0.2 1 108 32 32 VAL H H 8.548 0.02 1 109 32 32 VAL CA C 60.141 0.2 1 110 32 32 VAL CB C 34.437 0.2 1 111 32 32 VAL N N 127.739 0.2 1 112 33 33 LEU H H 9.195 0.02 1 113 33 33 LEU CA C 52.338 0.2 1 114 33 33 LEU CB C 45.838 0.2 1 115 33 33 LEU N N 125.678 0.2 1 116 34 34 GLU H H 7.95 0.02 1 117 34 34 GLU CA C 55.547 0.2 1 118 34 34 GLU CB C 30.959 0.2 1 119 34 34 GLU N N 116.975 0.2 1 120 35 35 GLU H H 7.906 0.02 1 121 35 35 GLU CA C 58.099 0.2 1 122 35 35 GLU CB C 29.823 0.2 1 123 35 35 GLU N N 116.392 0.2 1 124 36 36 VAL H H 6.91 0.02 1 125 36 36 VAL CA C 59.941 0.2 1 126 36 36 VAL CB C 33.849 0.2 1 127 36 36 VAL N N 120.498 0.2 1 128 37 37 ASN H H 8.44 0.02 1 129 37 37 ASN CA C 52.711 0.2 1 130 37 37 ASN CB C 38.6 0.2 1 131 37 37 ASN N N 120.75 0.2 1 132 38 38 LEU H H 7.888 0.02 1 133 38 38 LEU CA C 51.477 0.2 1 134 38 38 LEU CB C 43.274 0.2 1 135 38 38 LEU N N 127.314 0.2 1 136 39 39 PRO CA C 62.681 0.2 1 137 39 39 PRO CB C 32.699 0.2 1 138 40 40 GLY H H 8.532 0.02 1 139 40 40 GLY CA C 44.878 0.2 1 140 40 40 GLY N N 105.906 0.2 1 141 41 41 ARG H H 8.433 0.02 1 142 41 41 ARG CA C 56.354 0.2 1 143 41 41 ARG CB C 31.253 0.2 1 144 41 41 ARG N N 118.683 0.2 1 145 42 42 TRP H H 7.395 0.02 1 146 42 42 TRP CA C 56.34 0.2 1 147 42 42 TRP CB C 30.697 0.2 1 148 42 42 TRP N N 118.046 0.2 1 149 43 43 LYS H H 8.401 0.02 1 150 43 43 LYS CA C 57.227 0.2 1 151 43 43 LYS CB C 32.707 0.2 1 152 43 43 LYS N N 122.119 0.2 1 153 44 44 PRO CA C 62.952 0.2 1 154 44 44 PRO CB C 32.685 0.2 1 155 45 45 LYS H H 8.579 0.02 1 156 45 45 LYS CA C 55.498 0.2 1 157 45 45 LYS CB C 36.77 0.2 1 158 45 45 LYS N N 122.744 0.2 1 159 46 46 LEU H H 8.406 0.02 1 160 46 46 LEU CA C 54.082 0.2 1 161 46 46 LEU CB C 44.129 0.2 1 162 46 46 LEU N N 125.454 0.2 1 163 47 47 ILE H H 8.951 0.02 1 164 47 47 ILE CA C 59.727 0.2 1 165 47 47 ILE CB C 41.664 0.2 1 166 47 47 ILE N N 118.613 0.2 1 167 48 48 GLY H H 8.726 0.02 1 168 48 48 GLY CA C 45.422 0.2 1 169 48 48 GLY N N 110.019 0.2 1 170 49 49 GLY H H 7.623 0.02 1 171 49 49 GLY CA C 44.666 0.2 1 172 49 49 GLY N N 110.931 0.2 1 173 50 50 ILE H H 8.477 0.02 1 174 50 50 ILE CA C 62.656 0.2 1 175 50 50 ILE CB C 37.28 0.2 1 176 50 50 ILE N N 122.198 0.2 1 177 51 51 GLY H H 8.532 0.02 1 178 51 51 GLY CA C 45.131 0.2 1 179 51 51 GLY N N 112.597 0.2 1 180 52 52 GLY H H 7.436 0.02 1 181 52 52 GLY CA C 44.405 0.2 1 182 52 52 GLY N N 107.682 0.2 1 183 53 53 PHE H H 8.533 0.02 1 184 53 53 PHE CA C 58.066 0.2 1 185 53 53 PHE CB C 41.113 0.2 1 186 53 53 PHE N N 119.498 0.2 1 187 54 54 VAL H H 9.337 0.02 1 188 54 54 VAL CA C 60.968 0.2 1 189 54 54 VAL CB C 35.078 0.2 1 190 54 54 VAL N N 121.91 0.2 1 191 55 55 LYS H H 8.468 0.02 1 192 55 55 LYS CA C 56.479 0.2 1 193 55 55 LYS CB C 32.883 0.2 1 194 55 55 LYS N N 126.037 0.2 1 195 56 56 VAL H H 8.967 0.02 1 196 56 56 VAL CA C 58.481 0.2 1 197 56 56 VAL CB C 34.837 0.2 1 198 56 56 VAL N N 117.278 0.2 1 199 57 57 ARG H H 8.809 0.02 1 200 57 57 ARG CA C 55.544 0.2 1 201 57 57 ARG CB C 33.054 0.2 1 202 57 57 ARG N N 118.939 0.2 1 203 58 58 GLN H H 9.68 0.02 1 204 58 58 GLN CA C 56.076 0.2 1 205 58 58 GLN CB C 30.064 0.2 1 206 58 58 GLN N N 123.303 0.2 1 207 59 59 TYR H H 9.234 0.02 1 208 59 59 TYR CA C 57.856 0.2 1 209 59 59 TYR CB C 41.1 0.2 1 210 59 59 TYR N N 129.247 0.2 1 211 60 60 ASP H H 8.772 0.02 1 212 60 60 ASP CA C 53.717 0.2 1 213 60 60 ASP CB C 43.778 0.2 1 214 60 60 ASP N N 120.7 0.2 1 215 61 61 GLN H H 9.15 0.02 1 216 61 61 GLN CA C 53.499 0.2 1 217 61 61 GLN CB C 26.36 0.2 1 218 61 61 GLN N N 115.696 0.2 1 219 62 62 VAL H H 9.101 0.02 1 220 62 62 VAL CA C 60.559 0.2 1 221 62 62 VAL CB C 33.912 0.2 1 222 62 62 VAL N N 123.275 0.2 1 223 63 63 PRO CA C 62.146 0.2 1 224 63 63 PRO CB C 31.533 0.2 1 225 64 64 ILE H H 9.008 0.02 1 226 64 64 ILE CA C 59.869 0.2 1 227 64 64 ILE CB C 42.16 0.2 1 228 64 64 ILE N N 125.868 0.2 1 229 65 65 GLU H H 8.353 0.02 1 230 65 65 GLU CA C 54.373 0.2 1 231 65 65 GLU CB C 32.112 0.2 1 232 65 65 GLU N N 124.775 0.2 1 233 66 66 ILE H H 8.927 0.02 1 234 66 66 ILE CA C 60.556 0.2 1 235 66 66 ILE CB C 40.144 0.2 1 236 66 66 ILE N N 124.294 0.2 1 237 67 67 ALA H H 9.276 0.02 1 238 67 67 ALA CA C 53.275 0.2 1 239 67 67 ALA CB C 17.875 0.2 1 240 67 67 ALA N N 131.75 0.2 1 241 68 68 GLY H H 8.721 0.02 1 242 68 68 GLY CA C 45.369 0.2 1 243 68 68 GLY N N 103.256 0.2 1 244 69 69 HIS H H 8.342 0.02 1 245 69 69 HIS CA C 54.868 0.2 1 246 69 69 HIS CB C 29.036 0.2 1 247 69 69 HIS N N 119.4 0.2 1 248 70 70 LYS H H 9.006 0.02 1 249 70 70 LYS CA C 57.632 0.2 1 250 70 70 LYS CB C 32.188 0.2 1 251 70 70 LYS N N 126.607 0.2 1 252 71 71 VAL H H 8.97 0.02 1 253 71 71 VAL CA C 59.441 0.2 1 254 71 71 VAL CB C 35.578 0.2 1 255 71 71 VAL N N 121.269 0.2 1 256 72 72 ILE H H 8.245 0.02 1 257 72 72 ILE CA C 60.505 0.2 1 258 72 72 ILE CB C 40.185 0.2 1 259 72 72 ILE N N 121.278 0.2 1 260 73 73 GLY H H 8.602 0.02 1 261 73 73 GLY CA C 45.925 0.2 1 262 73 73 GLY N N 111.768 0.2 1 263 74 74 THR H H 8.54 0.02 1 264 74 74 THR CA C 63.191 0.2 1 265 74 74 THR CB C 70.805 0.2 1 266 74 74 THR N N 117.84 0.2 1 267 75 75 VAL H H 9.095 0.02 1 268 75 75 VAL CA C 60.13 0.2 1 269 75 75 VAL CB C 35.858 0.2 1 270 75 75 VAL N N 121.914 0.2 1 271 76 76 LEU H H 8.364 0.02 1 272 76 76 LEU CA C 52.872 0.2 1 273 76 76 LEU CB C 41.986 0.2 1 274 76 76 LEU N N 123.529 0.2 1 275 77 77 VAL H H 9.236 0.02 1 276 77 77 VAL CA C 60.293 0.2 1 277 77 77 VAL CB C 35.347 0.2 1 278 77 77 VAL N N 121.223 0.2 1 279 78 78 GLY H H 8.805 0.02 1 280 78 78 GLY CA C 45.353 0.2 1 281 78 78 GLY N N 115.331 0.2 1 282 79 79 PRO CA C 61.568 0.2 1 283 79 79 PRO CB C 33.042 0.2 1 284 80 80 THR H H 8.286 0.02 1 285 80 80 THR CA C 61.893 0.2 1 286 80 80 THR CB C 70.029 0.2 1 287 80 80 THR N N 119.619 0.2 1 288 83 83 ASN H H 8.268 0.02 1 289 83 83 ASN CA C 53.437 0.2 1 290 83 83 ASN CB C 38.599 0.2 1 291 83 83 ASN N N 122.63 0.2 1 292 84 84 VAL H H 9.557 0.02 1 293 84 84 VAL CA C 61.552 0.2 1 294 84 84 VAL CB C 36 0.2 1 295 84 84 VAL N N 124.757 0.2 1 296 85 85 ILE H H 8.926 0.02 1 297 85 85 ILE CA C 58.901 0.2 1 298 85 85 ILE CB C 40.454 0.2 1 299 85 85 ILE N N 124.923 0.2 1 300 86 86 GLY H H 8.109 0.02 1 301 86 86 GLY CA C 43.532 0.2 1 302 86 86 GLY N N 114.454 0.2 1 303 87 87 ARG H H 9.121 0.02 1 304 87 87 ARG CA C 61.178 0.2 1 305 87 87 ARG CB C 30.467 0.2 1 306 87 87 ARG N N 116.451 0.2 1 307 88 88 ASN H H 7.996 0.02 1 308 88 88 ASN CA C 57.028 0.2 1 309 88 88 ASN CB C 36.748 0.2 1 310 88 88 ASN N N 114.613 0.2 1 311 89 89 LEU H H 7.113 0.02 1 312 89 89 LEU CA C 56.017 0.2 1 313 89 89 LEU CB C 41.933 0.2 1 314 89 89 LEU N N 117.065 0.2 1 315 90 90 MET H H 7.806 0.02 1 316 90 90 MET CA C 60.642 0.2 1 317 90 90 MET CB C 33.761 0.2 1 318 90 90 MET N N 118.083 0.2 1 319 91 91 THR H H 8.175 0.02 1 320 91 91 THR CA C 64.404 0.2 1 321 91 91 THR CB C 67.979 0.2 1 322 91 91 THR N N 109.24 0.2 1 323 92 92 GLN H H 6.881 0.02 1 324 92 92 GLN CA C 57.549 0.2 1 325 92 92 GLN CB C 29.326 0.2 1 326 92 92 GLN N N 119.518 0.2 1 327 93 93 ILE H H 6.964 0.02 1 328 93 93 ILE CA C 61.017 0.2 1 329 93 93 ILE CB C 37.309 0.2 1 330 93 93 ILE N N 108.865 0.2 1 331 94 94 GLY H H 7.289 0.02 1 332 94 94 GLY CA C 45.98 0.2 1 333 94 94 GLY N N 108.277 0.2 1 334 95 95 ALA H H 7.418 0.02 1 335 95 95 ALA CA C 51.735 0.2 1 336 95 95 ALA CB C 20.052 0.2 1 337 95 95 ALA N N 119.856 0.2 1 338 96 96 THR H H 8.99 0.02 1 339 96 96 THR CA C 59.404 0.2 1 340 96 96 THR CB C 72.548 0.2 1 341 96 96 THR N N 109.034 0.2 1 342 97 97 LEU H H 8.644 0.02 1 343 97 97 LEU CA C 53.414 0.2 1 344 97 97 LEU CB C 45.857 0.2 1 345 97 97 LEU N N 121.253 0.2 1 346 98 98 ASN H H 8.992 0.02 1 347 98 98 ASN CA C 52.55 0.2 1 348 98 98 ASN CB C 41.905 0.2 1 349 98 98 ASN N N 121.46 0.2 1 350 99 99 PHE H H 7.988 0.02 1 351 99 99 PHE CA C 58.678 0.2 1 352 99 99 PHE CB C 38.035 0.2 1 353 99 99 PHE N N 121.467 0.2 1 stop_ save_