data_17994 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignment for inactive HIV-1 protease Bmut5 ; _BMRB_accession_number 17994 _BMRB_flat_file_name bmr17994.str _Entry_type original _Submission_date 2011-10-11 _Accession_date 2011-10-11 _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 Huang Xi . . 2 Fanucci Gail . . 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 2013-03-04 update author 'update system name' 2012-06-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17964 'inactive HIV-1 protease CRF01_AE' 17996 'HIV-1 Protease subtype C' stop_ save_ ############################# # Citation for this entry # ############################# save_Backbone_1H_13C_and_15N_Chemical_Shift_Assignment_for_HIV-1_protease_Variants _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C, and 15N Chemical Shift Assignment for HIV-1 protease Variants' _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 Huang Xi . . 2 Fanucci Gail . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 'HIV-1 PR Homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HIV-1 Protease Bmut5, chain 1' $HIV-1_PR_Homodimer_Bmut5 'HIV-1 Protease Bmut5, chain 2' $HIV-1_PR_Homodimer_Bmut5 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_HIV-1_PR_Homodimer_Bmut5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIV-1_PR_Homodimer_Bmut5 _Molecular_mass 21115.04 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; PQITLWKRPLVTIKVGGQLK EALLNTGADDTVIEDMNLPG KWKPKMIGGIGGFIKVKQYD QIIIEIAGHKAIGTVLVGPT PVNIIGRNLLTQIGATLNF ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLN 3 ILE 4 THR 5 LEU 6 TRP 7 LYS 8 ARG 9 PRO 10 LEU 11 VAL 12 THR 13 ILE 14 LYS 15 VAL 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 ILE 34 GLU 35 ASP 36 MET 37 ASN 38 LEU 39 PRO 40 GLY 41 LYS 42 TRP 43 LYS 44 PRO 45 LYS 46 MET 47 ILE 48 GLY 49 GLY 50 ILE 51 GLY 52 GLY 53 PHE 54 ILE 55 LYS 56 VAL 57 LYS 58 GLN 59 TYR 60 ASP 61 GLN 62 ILE 63 ILE 64 ILE 65 GLU 66 ILE 67 ALA 68 GLY 69 HIS 70 LYS 71 ALA 72 ILE 73 GLY 74 THR 75 VAL 76 LEU 77 VAL 78 GLY 79 PRO 80 THR 81 PRO 82 VAL 83 ASN 84 ILE 85 ILE 86 GLY 87 ARG 88 ASN 89 LEU 90 LEU 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 2014-05-12 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 19072 HIV-1_PR_Homodimer_Bmut5 100.00 99 100.00 100.00 1.16e-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_PR_Homodimer_Bmut5 HIV-1 11676 Viruses . Lentivirus HIV-1 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_PR_Homodimer_Bmut5 'chemical synthesis' . Escherichia coli . . 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 $HIV-1_PR_Homodimer_Bmut5 0.1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 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_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 2 . mM pH 5.0 . pH pressure 1 . atm temperature 293 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HIV-1 Protease Bmut5, chain 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 62.207 0.2 1 2 1 1 PRO CB C 33.39 0.2 1 3 2 2 GLN H H 8.574 0.01 1 4 2 2 GLN CA C 55.553 0.2 1 5 2 2 GLN CB C 30.869 0.2 1 6 2 2 GLN N N 120.399 0.2 1 7 3 3 ILE H H 9.48 0.01 1 8 3 3 ILE CA C 60.697 0.2 1 9 3 3 ILE CB C 39.263 0.2 1 10 3 3 ILE N N 128.503 0.2 1 11 4 4 THR H H 8.419 0.01 1 12 4 4 THR CA C 60.838 0.2 1 13 4 4 THR CB C 70.463 0.2 1 14 4 4 THR N N 116.276 0.2 1 15 6 6 TRP H H 7.34 0.01 1 16 6 6 TRP CA C 59.01 0.2 1 17 6 6 TRP CB C 29.03 0.2 1 18 6 6 TRP N N 120.8 0.2 1 19 7 7 LYS H H 7.536 0.01 1 20 7 7 LYS CA C 53.55 0.2 1 21 7 7 LYS CB C 35.12 0.2 1 22 7 7 LYS N N 115.4 0.2 1 23 9 9 PRO CA C 62.021 0.2 1 24 9 9 PRO CB C 28.445 0.2 1 25 10 10 LEU H H 7.832 0.01 1 26 10 10 LEU CA C 53.767 0.2 1 27 10 10 LEU CB C 43.582 0.2 1 28 10 10 LEU N N 127.82 0.2 1 29 11 11 VAL H H 9.202 0.01 1 30 11 11 VAL CA C 58.834 0.2 1 31 11 11 VAL CB C 35.899 0.2 1 32 11 11 VAL N N 116.079 0.2 1 33 12 12 THR H H 8.552 0.01 1 34 12 12 THR CA C 63.049 0.2 1 35 12 12 THR CB C 69.579 0.2 1 36 12 12 THR N N 117.448 0.2 1 37 13 13 ILE H H 9.371 0.01 1 38 13 13 ILE CA C 58.291 0.2 1 39 13 13 ILE CB C 41.251 0.2 1 40 13 13 ILE N N 120.869 0.2 1 41 14 14 LYS H H 8.612 0.01 1 42 14 14 LYS CA C 54.794 0.2 1 43 14 14 LYS CB C 35.518 0.2 1 44 14 14 LYS N N 120.996 0.2 1 45 15 15 VAL H H 8.96 0.01 1 46 15 15 VAL CA C 60.108 0.2 1 47 15 15 VAL CB C 33.857 0.2 1 48 15 15 VAL N N 125.905 0.2 1 49 16 16 GLY H H 9.659 0.01 1 50 16 16 GLY CA C 47.247 0.2 1 51 16 16 GLY N N 117.831 0.2 1 52 17 17 GLY H H 8.878 0.01 1 53 17 17 GLY CA C 45.116 0.2 1 54 17 17 GLY N N 105.597 0.2 1 55 18 18 GLN H H 8.011 0.01 1 56 18 18 GLN CA C 54.601 0.2 1 57 18 18 GLN CB C 31.532 0.2 1 58 18 18 GLN N N 119.886 0.2 1 59 19 19 LEU H H 8.489 0.01 1 60 19 19 LEU CA C 54.081 0.2 1 61 19 19 LEU CB C 42.796 0.2 1 62 19 19 LEU N N 122.949 0.2 1 63 20 20 LYS H H 9.008 0.01 1 64 20 20 LYS CA C 53.767 0.2 1 65 20 20 LYS CB C 37.599 0.2 1 66 20 20 LYS N N 122.906 0.2 1 67 21 21 GLU H H 8.728 0.01 1 68 21 21 GLU CA C 55.319 0.2 1 69 21 21 GLU CB C 32.452 0.2 1 70 21 21 GLU N N 120.483 0.2 1 71 22 22 ALA H H 9.422 0.01 1 72 22 22 ALA CA C 51.098 0.2 1 73 22 22 ALA CB C 24.911 0.2 1 74 22 22 ALA N N 125.371 0.2 1 75 23 23 LEU H H 8.941 0.01 1 76 23 23 LEU CA C 53.674 0.2 1 77 23 23 LEU CB C 45.415 0.2 1 78 23 23 LEU N N 122.108 0.2 1 79 24 24 LEU CA C 55.138 0.2 1 80 25 25 ASN H H 8.91 0.01 1 81 25 25 ASN CA C 51.703 0.2 1 82 25 25 ASN CB C 40.917 0.2 1 83 25 25 ASN N N 125.79 0.2 1 84 26 26 THR H H 8.312 0.01 1 85 26 26 THR CA C 64.889 0.2 1 86 26 26 THR CB C 69.089 0.2 1 87 26 26 THR N N 111.287 0.2 1 88 27 27 GLY H H 8.32 0.01 1 89 27 27 GLY CA C 45.278 0.2 1 90 27 27 GLY N N 106.704 0.2 1 91 28 28 ALA H H 7.18 0.01 1 92 28 28 ALA CA C 49.968 0.2 1 93 28 28 ALA CB C 20.59 0.2 1 94 28 28 ALA N N 124.946 0.2 1 95 29 29 ASP H H 8.911 0.01 1 96 29 29 ASP CA C 57.261 0.2 1 97 29 29 ASP CB C 41.357 0.2 1 98 29 29 ASP N N 123.477 0.2 1 99 30 30 ASP H H 7.532 0.01 1 100 30 30 ASP CA C 53.547 0.2 1 101 30 30 ASP CB C 44.295 0.2 1 102 30 30 ASP N N 115.474 0.2 1 103 31 31 THR H H 8.535 0.01 1 104 31 31 THR CA C 63.348 0.2 1 105 31 31 THR CB C 71.572 0.2 1 106 31 31 THR N N 119.422 0.2 1 107 32 32 VAL H H 8.687 0.01 1 108 32 32 VAL CA C 59.594 0.2 1 109 32 32 VAL CB C 34.59 0.2 1 110 32 32 VAL N N 128.195 0.2 1 111 33 33 ILE H H 9.185 0.01 1 112 33 33 ILE CA C 58.065 0.2 1 113 33 33 ILE CB C 41.64 0.2 1 114 33 33 ILE N N 123.874 0.2 1 115 34 34 GLU H H 8.046 0.01 1 116 34 34 GLU CA C 55.25 0.2 1 117 34 34 GLU CB C 30.717 0.2 1 118 34 34 GLU N N 119.389 0.2 1 119 35 35 ASP H H 7.313 0.01 1 120 35 35 ASP CA C 56.657 0.2 1 121 35 35 ASP CB C 41.696 0.2 1 122 35 35 ASP N N 115.36 0.2 1 123 36 36 MET H H 7.088 0.01 1 124 36 36 MET CA C 54.698 0.2 1 125 36 36 MET CB C 34.486 0.2 1 126 36 36 MET N N 119.245 0.2 1 127 37 37 ASN H H 8.814 0.01 1 128 37 37 ASN CA C 53.477 0.2 1 129 37 37 ASN CB C 37.899 0.2 1 130 37 37 ASN N N 120.225 0.2 1 131 38 38 LEU H H 7.625 0.01 1 132 38 38 LEU CA C 52.087 0.2 1 133 38 38 LEU CB C 42.826 0.2 1 134 38 38 LEU N N 124.84 0.2 1 135 39 39 PRO CA C 62.845 0.2 1 136 39 39 PRO CB C 32.437 0.2 1 137 40 40 GLY H H 8.47 0.01 1 138 40 40 GLY CA C 44.352 0.2 1 139 40 40 GLY N N 106.38 0.2 1 140 41 41 LYS H H 8.452 0.01 1 141 41 41 LYS CA C 56.254 0.2 1 142 41 41 LYS CB C 33.497 0.2 1 143 41 41 LYS N N 119.313 0.2 1 144 42 42 TRP H H 7.423 0.01 1 145 42 42 TRP CA C 53.974 0.2 1 146 42 42 TRP CB C 31.085 0.2 1 147 42 42 TRP N N 118.28 0.2 1 148 43 43 LYS H H 8.422 0.01 1 149 43 43 LYS CA C 53.166 0.2 1 150 43 43 LYS CB C 34.856 0.2 1 151 43 43 LYS N N 118.413 0.2 1 152 45 45 LYS CA C 55.387 0.2 1 153 45 45 LYS CB C 36.868 0.2 1 154 46 46 MET H H 8.448 0.01 1 155 46 46 MET CA C 53.932 0.2 1 156 46 46 MET CB C 33.939 0.2 1 157 46 46 MET N N 122.278 0.2 1 158 47 47 ILE H H 8.995 0.01 1 159 47 47 ILE CA C 59.32 0.2 1 160 47 47 ILE CB C 42.175 0.2 1 161 47 47 ILE N N 118.382 0.2 1 162 48 48 GLY H H 8.693 0.01 1 163 48 48 GLY CA C 45.555 0.2 1 164 48 48 GLY N N 109.887 0.2 1 165 49 49 GLY H H 7.735 0.01 1 166 49 49 GLY CA C 44.331 0.2 1 167 49 49 GLY N N 111.445 0.2 1 168 50 50 ILE H H 8.555 0.01 1 169 50 50 ILE CA C 62.67 0.2 1 170 50 50 ILE CB C 36.981 0.2 1 171 50 50 ILE N N 122.201 0.2 1 172 51 51 GLY H H 8.58 0.01 1 173 51 51 GLY CA C 45.14 0.2 1 174 51 51 GLY N N 112.967 0.2 1 175 52 52 GLY H H 7.391 0.01 1 176 52 52 GLY CA C 44.743 0.2 1 177 52 52 GLY N N 107.578 0.2 1 178 53 53 PHE H H 8.585 0.01 1 179 53 53 PHE CA C 58.108 0.2 1 180 53 53 PHE CB C 41.28 0.2 1 181 53 53 PHE N N 119.918 0.2 1 182 54 54 ILE H H 9.282 0.01 1 183 54 54 ILE CA C 59.904 0.2 1 184 54 54 ILE CB C 41.645 0.2 1 185 54 54 ILE N N 119.769 0.2 1 186 55 55 LYS H H 8.484 0.01 1 187 55 55 LYS CA C 56.732 0.2 1 188 55 55 LYS CB C 32.849 0.2 1 189 55 55 LYS N N 125.374 0.2 1 190 56 56 VAL H H 9.034 0.01 1 191 56 56 VAL CA C 58.605 0.2 1 192 56 56 VAL CB C 35.323 0.2 1 193 56 56 VAL N N 117.238 0.2 1 194 57 57 LYS H H 8.856 0.01 1 195 57 57 LYS CA C 55.468 0.2 1 196 57 57 LYS CB C 35.449 0.2 1 197 57 57 LYS N N 120.267 0.2 1 198 58 58 GLN H H 9.75 0.01 1 199 58 58 GLN CA C 55.769 0.2 1 200 58 58 GLN CB C 29.839 0.2 1 201 58 58 GLN N N 123.56 0.2 1 202 59 59 TYR H H 9.177 0.01 1 203 59 59 TYR CA C 57.644 0.2 1 204 59 59 TYR CB C 40.759 0.2 1 205 59 59 TYR N N 129.868 0.2 1 206 60 60 ASP H H 8.892 0.01 1 207 60 60 ASP CA C 54.03 0.2 1 208 60 60 ASP CB C 43.297 0.2 1 209 60 60 ASP N N 120.882 0.2 1 210 61 61 GLN H H 8.918 0.01 1 211 61 61 GLN CA C 56.669 0.2 1 212 61 61 GLN CB C 27.059 0.2 1 213 61 61 GLN N N 114.869 0.2 1 214 62 62 ILE H H 8.645 0.01 1 215 62 62 ILE CA C 57.635 0.2 1 216 62 62 ILE CB C 37.13 0.2 1 217 62 62 ILE N N 121.424 0.2 1 218 63 63 ILE H H 8.14 0.01 1 219 63 63 ILE CA C 61.206 0.2 1 220 63 63 ILE CB C 38.354 0.2 1 221 63 63 ILE N N 124.637 0.2 1 222 64 64 ILE H H 9.095 0.01 1 223 64 64 ILE CA C 59.238 0.2 1 224 64 64 ILE CB C 41.242 0.2 1 225 64 64 ILE N N 128.172 0.2 1 226 65 65 GLU H H 8.501 0.01 1 227 65 65 GLU CA C 54.709 0.2 1 228 65 65 GLU CB C 31.896 0.2 1 229 65 65 GLU N N 124.53 0.2 1 230 66 66 ILE H H 9.189 0.01 1 231 66 66 ILE CA C 61.076 0.2 1 232 66 66 ILE CB C 39.391 0.2 1 233 66 66 ILE N N 126.187 0.2 1 234 67 67 ALA H H 9.166 0.01 1 235 67 67 ALA CA C 53.299 0.2 1 236 67 67 ALA CB C 17.394 0.2 1 237 67 67 ALA N N 131.687 0.2 1 238 68 68 GLY H H 8.705 0.01 1 239 68 68 GLY CA C 45.45 0.2 1 240 68 68 GLY N N 102.924 0.2 1 241 69 69 HIS CA C 54.571 0.2 1 242 69 69 HIS CB C 29.458 0.2 1 243 70 70 LYS H H 9.03 0.01 1 244 70 70 LYS CA C 58.069 0.2 1 245 70 70 LYS CB C 33.306 0.2 1 246 70 70 LYS N N 126.588 0.2 1 247 71 71 ALA H H 8.949 0.01 1 248 71 71 ALA CA C 50.829 0.2 1 249 71 71 ALA CB C 23.224 0.2 1 250 71 71 ALA N N 128.56 0.2 1 251 72 72 ILE H H 8.428 0.01 1 252 72 72 ILE CA C 59.257 0.2 1 253 72 72 ILE CB C 40.719 0.2 1 254 72 72 ILE N N 119.121 0.2 1 255 73 73 GLY H H 8.787 0.01 1 256 73 73 GLY CA C 46.083 0.2 1 257 73 73 GLY N N 112.538 0.2 1 258 74 74 THR H H 8.699 0.01 1 259 74 74 THR CA C 63.347 0.2 1 260 74 74 THR CB C 70.223 0.2 1 261 74 74 THR N N 118.403 0.2 1 262 75 75 VAL H H 9.197 0.01 1 263 75 75 VAL CA C 61.154 0.2 1 264 75 75 VAL CB C 36.061 0.2 1 265 75 75 VAL N N 126.699 0.2 1 266 76 76 LEU H H 8.339 0.01 1 267 76 76 LEU CA C 55.187 0.2 1 268 76 76 LEU CB C 41.14 0.2 1 269 76 76 LEU N N 125.6 0.2 1 270 77 77 VAL H H 9.273 0.01 1 271 77 77 VAL CA C 60.02 0.2 1 272 77 77 VAL CB C 34.98 0.2 1 273 77 77 VAL N N 122.1 0.2 1 274 78 78 GLY H H 9.204 0.01 1 275 78 78 GLY CA C 45.86 0.2 1 276 78 78 GLY N N 116.1 0.2 1 277 79 79 PRO CA C 63.331 0.2 1 278 79 79 PRO CB C 29.388 0.2 1 279 80 80 THR H H 8.329 0.01 1 280 80 80 THR CB C 70.291 0.2 1 281 80 80 THR N N 119.517 0.2 1 282 81 81 PRO CA C 63.967 0.2 1 283 81 81 PRO CB C 31.725 0.2 1 284 82 82 VAL H H 7.103 0.01 1 285 82 82 VAL CA C 59.986 0.2 1 286 82 82 VAL CB C 35.716 0.2 1 287 82 82 VAL N N 115.407 0.2 1 288 83 83 ASN H H 8.95 0.01 1 289 83 83 ASN CA C 53.845 0.2 1 290 83 83 ASN CB C 37.924 0.2 1 291 83 83 ASN N N 126.692 0.2 1 292 84 84 ILE H H 9.742 0.01 1 293 84 84 ILE CA C 60.622 0.2 1 294 84 84 ILE CB C 41.902 0.2 1 295 84 84 ILE N N 125.903 0.2 1 296 85 85 ILE H H 8.868 0.01 1 297 85 85 ILE CA C 58.378 0.2 1 298 85 85 ILE CB C 35.282 0.2 1 299 85 85 ILE N N 125.146 0.2 1 300 86 86 GLY H H 8.114 0.01 1 301 86 86 GLY CA C 43.171 0.2 1 302 86 86 GLY N N 114.613 0.2 1 303 87 87 ARG H H 9.156 0.01 1 304 87 87 ARG CA C 61.269 0.2 1 305 87 87 ARG CB C 29.97 0.2 1 306 87 87 ARG N N 115.965 0.2 1 307 88 88 ASN H H 7.957 0.01 1 308 88 88 ASN CA C 57.129 0.2 1 309 88 88 ASN CB C 36.555 0.2 1 310 88 88 ASN N N 114.883 0.2 1 311 89 89 LEU H H 6.893 0.01 1 312 89 89 LEU CA C 55.352 0.2 1 313 89 89 LEU CB C 42.284 0.2 1 314 89 89 LEU N N 116.114 0.2 1 315 90 90 LEU H H 7.982 0.01 1 316 90 90 LEU CA C 57.849 0.2 1 317 90 90 LEU CB C 41.409 0.2 1 318 90 90 LEU N N 119.672 0.2 1 319 91 91 THR H H 7.944 0.01 1 320 91 91 THR CA C 63.83 0.2 1 321 91 91 THR CB C 67.897 0.2 1 322 91 91 THR N N 106.956 0.2 1 323 92 92 GLN H H 6.701 0.01 1 324 92 92 GLN CA C 57.649 0.2 1 325 92 92 GLN CB C 29.239 0.2 1 326 92 92 GLN N N 119.905 0.2 1 327 93 93 ILE H H 6.924 0.01 1 328 93 93 ILE CA C 60.753 0.2 1 329 93 93 ILE CB C 37.536 0.2 1 330 93 93 ILE N N 108.301 0.2 1 331 94 94 GLY H H 7.308 0.01 1 332 94 94 GLY CA C 46.012 0.2 1 333 94 94 GLY N N 108.462 0.2 1 334 95 95 ALA H H 7.511 0.01 1 335 95 95 ALA CA C 51.649 0.2 1 336 95 95 ALA CB C 19.468 0.2 1 337 95 95 ALA N N 119.923 0.2 1 338 96 96 THR H H 8.996 0.01 1 339 96 96 THR CA C 59.328 0.2 1 340 96 96 THR CB C 72.333 0.2 1 341 96 96 THR N N 109.253 0.2 1 342 97 97 LEU H H 8.639 0.01 1 343 97 97 LEU CA C 53.51 0.2 1 344 97 97 LEU CB C 45.909 0.2 1 345 97 97 LEU N N 121.39 0.2 1 346 98 98 ASN H H 9.025 0.01 1 347 98 98 ASN CA C 52.843 0.2 1 348 98 98 ASN CB C 41.742 0.2 1 349 98 98 ASN N N 122.346 0.2 1 350 99 99 PHE H H 8.002 0.01 1 351 99 99 PHE CA C 59.042 0.2 1 352 99 99 PHE CB C 38.097 0.2 1 353 99 99 PHE N N 121.208 0.2 1 stop_ save_