data_17996 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignment for inactive HIV-1 protease subtype C ; _BMRB_accession_number 17996 _BMRB_flat_file_name bmr17996.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" 89 "13C chemical shifts" 181 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17994 'HIV-1 Protease subtype F' stop_ _Original_release_date 2012-06-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _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 subtype C, chain 1' $HIV-1_PR_Homodimer_subtype_C 'HIV-1 Protease subtype C, chain 2' $HIV-1_PR_Homodimer_subtype_C 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_subtype_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIV-1_PR_Homodimer_subtype_C _Molecular_mass 21349.42 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; PQITLWKRPLVSIKVGGQIK EALLNTGADDTVIEEIALPG RWKPKMIGGIGGFIKVRQYD QIIIEIAGKKAIGTVLVGPT PVNIIGRNMLTQLGATLNF ; 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 SER 13 ILE 14 LYS 15 VAL 16 GLY 17 GLY 18 GLN 19 ILE 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 GLU 36 ILE 37 ALA 38 LEU 39 PRO 40 GLY 41 ARG 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 ARG 58 GLN 59 TYR 60 ASP 61 GLN 62 ILE 63 ILE 64 ILE 65 GLU 66 ILE 67 ALA 68 GLY 69 LYS 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 MET 90 LEU 91 THR 92 GLN 93 LEU 94 GLY 95 ALA 96 THR 97 LEU 98 ASN 99 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2R5P "Crystal Structure Analysis Of Hiv-1 Subtype C Protease Complexed With Indinavir" 100.00 99 96.97 97.98 7.58e-60 PDB 2R5Q "Crystal Structure Analysis Of Hiv-1 Subtype C Protease Complexed With Nelfinavir" 100.00 99 96.97 97.98 7.58e-60 PDB 2R8N "Structural Analysis Of The Unbound Form Of Hiv-1 Subtype C Protease" 100.00 99 96.97 97.98 7.58e-60 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_subtype_C 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_subtype_C '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_subtype_C 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 . . . 1.0 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 CBCA(CO)NH' '3D HNCACB' '3D HN(CO)CA' 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 subtype C, 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 62.097 0.2 1 2 1 1 PRO CB C 33.175 0.2 1 3 2 2 GLN H H 8.542 0.01 1 4 2 2 GLN CA C 55.55 0.2 1 5 2 2 GLN CB C 30.755 0.2 1 6 2 2 GLN N N 120.803 0.2 1 7 3 3 ILE H H 9.354 0.01 1 8 3 3 ILE CA C 59.896 0.2 1 9 3 3 ILE CB C 39.111 0.2 1 10 3 3 ILE N N 128.041 0.2 1 11 4 4 THR H H 8.352 0.01 1 12 4 4 THR CA C 60.906 0.2 1 13 4 4 THR CB C 70.382 0.2 1 14 4 4 THR N N 116.152 0.2 1 15 5 5 LEU CA C 54.094 0.2 1 16 5 5 LEU CB C 41.051 0.2 1 17 6 6 TRP H H 7.309 0.01 1 18 6 6 TRP CA C 58.956 0.2 1 19 6 6 TRP CB C 28.801 0.2 1 20 6 6 TRP N N 120.461 0.2 1 21 7 7 LYS H H 7.465 0.01 1 22 7 7 LYS CA C 53.505 0.2 1 23 7 7 LYS CB C 35.055 0.2 1 24 7 7 LYS N N 115.753 0.2 1 25 8 8 ARG H H 8.703 0.01 1 26 8 8 ARG CB C 29.824 0.2 1 27 8 8 ARG N N 121.119 0.2 1 28 9 9 PRO CA C 62.043 0.2 1 29 9 9 PRO CB C 28.159 0.2 1 30 10 10 LEU H H 7.941 0.01 1 31 10 10 LEU CA C 53.47 0.2 1 32 10 10 LEU CB C 43.34 0.2 1 33 10 10 LEU N N 127.922 0.2 1 34 11 11 VAL H H 9.139 0.01 1 35 11 11 VAL CA C 58.614 0.2 1 36 11 11 VAL CB C 35.819 0.2 1 37 11 11 VAL N N 117.079 0.2 1 38 12 12 SER H H 8.41 0.01 1 39 12 12 SER CB C 63.665 0.2 1 40 12 12 SER N N 116.318 0.2 1 41 13 13 ILE CA C 58.271 0.2 1 42 13 13 ILE CB C 41.16 0.2 1 43 14 14 LYS H H 8.565 0.01 1 44 14 14 LYS CA C 54.719 0.2 1 45 14 14 LYS CB C 34.84 0.2 1 46 14 14 LYS N N 121.016 0.2 1 47 15 15 VAL H H 8.945 0.01 1 48 15 15 VAL CA C 59.665 0.2 1 49 15 15 VAL CB C 33.471 0.2 1 50 15 15 VAL N N 124.845 0.2 1 51 16 16 GLY H H 9.599 0.01 1 52 16 16 GLY CA C 47.101 0.2 1 53 16 16 GLY N N 117.345 0.2 1 54 17 17 GLY H H 8.827 0.01 1 55 17 17 GLY CA C 45.07 0.2 1 56 17 17 GLY N N 105.548 0.2 1 57 18 18 GLN H H 8.008 0.01 1 58 18 18 GLN CA C 54.38 0.2 1 59 18 18 GLN CB C 31.38 0.2 1 60 18 18 GLN N N 119.827 0.2 1 61 19 19 ILE H H 8.479 0.01 1 62 19 19 ILE CA C 59.959 0.2 1 63 19 19 ILE CB C 34.247 0.2 1 64 19 19 ILE N N 122.358 0.2 1 65 20 20 LYS H H 8.817 0.01 1 66 20 20 LYS CA C 53.023 0.2 1 67 20 20 LYS CB C 37.435 0.2 1 68 20 20 LYS N N 126.622 0.2 1 69 21 21 GLU H H 8.63 0.01 1 70 21 21 GLU CA C 55.215 0.2 1 71 21 21 GLU CB C 32.309 0.2 1 72 21 21 GLU N N 120.666 0.2 1 73 22 22 ALA H H 9.331 0.01 1 74 22 22 ALA CA C 50.942 0.2 1 75 22 22 ALA CB C 24.763 0.2 1 76 22 22 ALA N N 125.774 0.2 1 77 23 23 LEU H H 8.857 0.01 1 78 23 23 LEU CA C 53.678 0.2 1 79 23 23 LEU CB C 45.309 0.2 1 80 23 23 LEU N N 121.969 0.2 1 81 24 24 LEU CA C 54.777 0.2 1 82 24 24 LEU CB C 40.513 0.2 1 83 25 25 ASN H H 8.851 0.01 1 84 25 25 ASN CA C 51.64 0.2 1 85 25 25 ASN CB C 41.155 0.2 1 86 25 25 ASN N N 125.742 0.2 1 87 26 26 THR H H 8.215 0.01 1 88 26 26 THR CA C 64.647 0.2 1 89 26 26 THR CB C 68.98 0.2 1 90 26 26 THR N N 111.006 0.2 1 91 27 27 GLY H H 8.225 0.01 1 92 27 27 GLY CA C 45.144 0.2 1 93 27 27 GLY N N 106.564 0.2 1 94 28 28 ALA H H 7.093 0.01 1 95 28 28 ALA CA C 50.016 0.2 1 96 28 28 ALA CB C 20.998 0.2 1 97 28 28 ALA N N 124.503 0.2 1 98 29 29 ASP H H 8.836 0.01 1 99 29 29 ASP CA C 57.422 0.2 1 100 29 29 ASP CB C 41.292 0.2 1 101 29 29 ASP N N 122.977 0.2 1 102 30 30 ASP H H 8.877 0.01 1 103 30 30 ASP CA C 53.27 0.2 1 104 30 30 ASP CB C 43.327 0.2 1 105 30 30 ASP N N 120.978 0.2 1 106 31 31 THR H H 8.632 0.01 1 107 31 31 THR CA C 62.936 0.2 1 108 31 31 THR CB C 71.065 0.2 1 109 31 31 THR N N 119.853 0.2 1 110 32 32 VAL H H 8.621 0.01 1 111 32 32 VAL CA C 59.48 0.2 1 112 32 32 VAL CB C 34.614 0.2 1 113 32 32 VAL N N 128.258 0.2 1 114 33 33 ILE H H 9.13 0.01 1 115 33 33 ILE CA C 57.963 0.2 1 116 33 33 ILE CB C 41.258 0.2 1 117 33 33 ILE N N 125.079 0.2 1 118 34 34 GLU H H 7.902 0.01 1 119 34 34 GLU CA C 54.703 0.2 1 120 34 34 GLU CB C 30.699 0.2 1 121 34 34 GLU N N 119.44 0.2 1 122 35 35 GLU H H 7.638 0.01 1 123 35 35 GLU CA C 58.368 0.2 1 124 35 35 GLU CB C 29.354 0.2 1 125 35 35 GLU N N 114.192 0.2 1 126 36 36 ILE H H 6.779 0.01 1 127 36 36 ILE CA C 59.565 0.2 1 128 36 36 ILE CB C 41.107 0.2 1 129 36 36 ILE N N 122.305 0.2 1 130 37 37 ALA H H 8.182 0.01 1 131 37 37 ALA CA C 51.623 0.2 1 132 37 37 ALA CB C 17.883 0.2 1 133 37 37 ALA N N 127.893 0.2 1 134 38 38 LEU H H 7.561 0.01 1 135 38 38 LEU CB C 42.886 0.2 1 136 38 38 LEU N N 124.575 0.2 1 137 39 39 PRO CA C 62.48 0.2 1 138 39 39 PRO CB C 32.422 0.2 1 139 40 40 GLY H H 8.433 0.01 1 140 40 40 GLY CA C 44.577 0.2 1 141 40 40 GLY N N 105.654 0.2 1 142 41 41 ARG H H 8.401 0.01 1 143 41 41 ARG CA C 56.066 0.2 1 144 41 41 ARG CB C 31.086 0.2 1 145 41 41 ARG N N 118.79 0.2 1 146 42 42 TRP H H 7.382 0.01 1 147 42 42 TRP CA C 54.073 0.2 1 148 42 42 TRP CB C 31.714 0.2 1 149 42 42 TRP N N 117.87 0.2 1 150 43 43 LYS H H 8.293 0.01 1 151 43 43 LYS CA C 53 0.2 1 152 43 43 LYS CB C 34.87 0.2 1 153 43 43 LYS N N 118.135 0.2 1 154 44 44 PRO CA C 62.918 0.2 1 155 44 44 PRO CB C 32.263 0.2 1 156 45 45 LYS H H 8.544 0.01 1 157 45 45 LYS CA C 55.435 0.2 1 158 45 45 LYS CB C 36.617 0.2 1 159 45 45 LYS N N 122.043 0.2 1 160 46 46 MET H H 8.363 0.01 1 161 46 46 MET CA C 53.994 0.2 1 162 46 46 MET CB C 34.103 0.2 1 163 46 46 MET N N 121.945 0.2 1 164 47 47 ILE H H 8.909 0.01 1 165 47 47 ILE CA C 59.263 0.2 1 166 47 47 ILE CB C 41.96 0.2 1 167 47 47 ILE N N 118.265 0.2 1 168 48 48 GLY H H 8.625 0.01 1 169 48 48 GLY CA C 45.403 0.2 1 170 48 48 GLY N N 109.898 0.2 1 171 49 49 GLY H H 7.641 0.01 1 172 49 49 GLY CA C 44.389 0.2 1 173 49 49 GLY N N 111.2 0.2 1 174 50 50 ILE H H 8.483 0.01 1 175 50 50 ILE CA C 62.581 0.2 1 176 50 50 ILE CB C 36.928 0.2 1 177 50 50 ILE N N 122.342 0.2 1 178 51 51 GLY H H 8.547 0.01 1 179 51 51 GLY CA C 45.02 0.2 1 180 51 51 GLY N N 112.896 0.2 1 181 52 52 GLY H H 7.353 0.01 1 182 52 52 GLY CA C 44.617 0.2 1 183 52 52 GLY N N 107.645 0.2 1 184 53 53 PHE H H 8.509 0.01 1 185 53 53 PHE CA C 58.059 0.2 1 186 53 53 PHE CB C 41.073 0.2 1 187 53 53 PHE N N 119.825 0.2 1 188 54 54 ILE H H 9.199 0.01 1 189 54 54 ILE CA C 59.897 0.2 1 190 54 54 ILE CB C 41.502 0.2 1 191 54 54 ILE N N 119.737 0.2 1 192 55 55 LYS H H 8.439 0.01 1 193 55 55 LYS CA C 56.453 0.2 1 194 55 55 LYS CB C 32.695 0.2 1 195 55 55 LYS N N 125.423 0.2 1 196 56 56 VAL H H 8.922 0.01 1 197 56 56 VAL CA C 58.256 0.2 1 198 56 56 VAL CB C 35.202 0.2 1 199 56 56 VAL N N 116.858 0.2 1 200 57 57 ARG H H 8.821 0.01 1 201 57 57 ARG CA C 55.465 0.2 1 202 57 57 ARG CB C 32.725 0.2 1 203 57 57 ARG N N 119.033 0.2 1 204 58 58 GLN H H 9.656 0.01 1 205 58 58 GLN CA C 55.807 0.2 1 206 58 58 GLN CB C 30.081 0.2 1 207 58 58 GLN N N 123.48 0.2 1 208 59 59 TYR H H 9.17 0.01 1 209 59 59 TYR CA C 57.438 0.2 1 210 59 59 TYR CB C 41.198 0.2 1 211 59 59 TYR N N 129.125 0.2 1 212 60 60 ASP H H 8.877 0.01 1 213 60 60 ASP CA C 53.902 0.2 1 214 60 60 ASP CB C 43.29 0.2 1 215 60 60 ASP N N 120.934 0.2 1 216 61 61 GLN H H 8.862 0.01 1 217 61 61 GLN CA C 56.444 0.2 1 218 61 61 GLN CB C 26.704 0.2 1 219 61 61 GLN N N 114.488 0.2 1 220 62 62 ILE H H 8.682 0.01 1 221 62 62 ILE CA C 57.236 0.2 1 222 62 62 ILE CB C 36.576 0.2 1 223 62 62 ILE N N 121.384 0.2 1 224 63 63 ILE H H 8.044 0.01 1 225 63 63 ILE CA C 60.923 0.2 1 226 63 63 ILE CB C 38.911 0.2 1 227 63 63 ILE N N 124.966 0.2 1 228 64 64 ILE H H 9.118 0.01 1 229 64 64 ILE CA C 59.599 0.2 1 230 64 64 ILE CB C 40.867 0.2 1 231 64 64 ILE N N 126.343 0.2 1 232 65 65 GLU H H 8.406 0.01 1 233 65 65 GLU CA C 54.516 0.2 1 234 65 65 GLU CB C 32.34 0.2 1 235 65 65 GLU N N 124.064 0.2 1 236 66 66 ILE H H 9.148 0.01 1 237 66 66 ILE CA C 61.216 0.2 1 238 66 66 ILE CB C 39.819 0.2 1 239 66 66 ILE N N 126.42 0.2 1 240 67 67 ALA H H 9.234 0.01 1 241 67 67 ALA CA C 52.973 0.2 1 242 67 67 ALA CB C 17.179 0.2 1 243 67 67 ALA N N 129.9 0.2 1 244 68 68 GLY H H 8.584 0.01 1 245 68 68 GLY CA C 45.28 0.2 1 246 68 68 GLY N N 102.806 0.2 1 247 69 69 LYS H H 8.174 0.01 1 248 69 69 LYS CA C 54.818 0.2 1 249 69 69 LYS CB C 34.587 0.2 1 250 69 69 LYS N N 122.682 0.2 1 251 70 70 LYS CA C 56.413 0.2 1 252 70 70 LYS CB C 34.346 0.2 1 253 71 71 ALA H H 8.855 0.01 1 254 71 71 ALA CA C 50.627 0.2 1 255 71 71 ALA CB C 22.926 0.2 1 256 71 71 ALA N N 126.869 0.2 1 257 72 72 ILE H H 8.258 0.01 1 258 72 72 ILE CA C 59.034 0.2 1 259 72 72 ILE CB C 40.683 0.2 1 260 72 72 ILE N N 119.285 0.2 1 261 73 73 GLY H H 8.765 0.01 1 262 73 73 GLY CA C 46.059 0.2 1 263 73 73 GLY N N 113.231 0.2 1 264 74 74 THR H H 8.664 0.01 1 265 74 74 THR CA C 63.488 0.2 1 266 74 74 THR CB C 70.086 0.2 1 267 74 74 THR N N 118.517 0.2 1 268 75 75 VAL H H 9.214 0.01 1 269 75 75 VAL CA C 61.4 0.2 1 270 75 75 VAL CB C 36.049 0.2 1 271 75 75 VAL N N 127.36 0.2 1 272 76 76 LEU H H 8.496 0.01 1 273 76 76 LEU CA C 52.768 0.2 1 274 76 76 LEU CB C 41.205 0.2 1 275 76 76 LEU N N 125.803 0.2 1 276 77 77 VAL H H 9.185 0.01 1 277 77 77 VAL CA C 60.043 0.2 1 278 77 77 VAL CB C 34.832 0.2 1 279 77 77 VAL N N 122.361 0.2 1 280 78 78 GLY H H 9.026 0.01 1 281 78 78 GLY CA C 45.628 0.2 1 282 78 78 GLY N N 115.828 0.2 1 283 79 79 PRO CA C 63.076 0.2 1 284 79 79 PRO CB C 29.118 0.2 1 285 80 80 THR H H 8.34 0.01 1 286 80 80 THR CB C 70.39 0.2 1 287 80 80 THR N N 119.247 0.2 1 288 81 81 PRO CA C 64.131 0.2 1 289 81 81 PRO CB C 31.777 0.2 1 290 82 82 VAL H H 7.009 0.01 1 291 82 82 VAL CA C 59.95 0.2 1 292 82 82 VAL CB C 35.573 0.2 1 293 82 82 VAL N N 115.243 0.2 1 294 83 83 ASN H H 8.912 0.01 1 295 83 83 ASN CA C 53.717 0.2 1 296 83 83 ASN CB C 37.781 0.2 1 297 83 83 ASN N N 126.996 0.2 1 298 84 84 ILE H H 9.66 0.01 1 299 84 84 ILE CA C 60.175 0.2 1 300 84 84 ILE CB C 42.088 0.2 1 301 84 84 ILE N N 125.659 0.2 1 302 85 85 ILE H H 8.788 0.01 1 303 85 85 ILE CA C 58.227 0.2 1 304 85 85 ILE CB C 34.835 0.2 1 305 85 85 ILE N N 125.227 0.2 1 306 86 86 GLY H H 8.019 0.01 1 307 86 86 GLY CA C 43.049 0.2 1 308 86 86 GLY N N 114.507 0.2 1 309 87 87 ARG H H 9.233 0.01 1 310 87 87 ARG CA C 61.221 0.2 1 311 87 87 ARG CB C 30.189 0.2 1 312 87 87 ARG N N 116.433 0.2 1 313 88 88 ASN H H 7.968 0.01 1 314 88 88 ASN CA C 57.031 0.2 1 315 88 88 ASN CB C 36.439 0.2 1 316 88 88 ASN N N 115.395 0.2 1 317 89 89 MET H H 6.976 0.01 1 318 89 89 MET CA C 55.837 0.2 1 319 89 89 MET CB C 33.5 0.2 1 320 89 89 MET N N 117.238 0.2 1 321 90 90 LEU H H 8.01 0.01 1 322 90 90 LEU CA C 58.33 0.2 1 323 90 90 LEU CB C 41.559 0.2 1 324 90 90 LEU N N 118.927 0.2 1 325 91 91 THR H H 8.289 0.01 1 326 91 91 THR CA C 64.42 0.2 1 327 91 91 THR CB C 67.758 0.2 1 328 91 91 THR N N 109.542 0.2 1 329 92 92 GLN H H 6.709 0.01 1 330 92 92 GLN CA C 57.561 0.2 1 331 92 92 GLN CB C 28.785 0.2 1 332 92 92 GLN N N 121.837 0.2 1 333 93 93 LEU H H 7.209 0.01 1 334 93 93 LEU CA C 54.585 0.2 1 335 93 93 LEU CB C 42.527 0.2 1 336 93 93 LEU N N 116.622 0.2 1 337 94 94 GLY H H 7.58 0.01 1 338 94 94 GLY CA C 45.493 0.2 1 339 94 94 GLY N N 106.434 0.2 1 340 95 95 ALA H H 7.35 0.01 1 341 95 95 ALA CA C 51.631 0.2 1 342 95 95 ALA CB C 20.009 0.2 1 343 95 95 ALA N N 119.513 0.2 1 344 96 96 THR H H 8.879 0.01 1 345 96 96 THR CA C 58.992 0.2 1 346 96 96 THR CB C 72.383 0.2 1 347 96 96 THR N N 108.822 0.2 1 348 97 97 LEU H H 8.635 0.01 1 349 97 97 LEU CA C 53.215 0.2 1 350 97 97 LEU CB C 45.634 0.2 1 351 97 97 LEU N N 121.692 0.2 1 352 98 98 ASN H H 9.01 0.01 1 353 98 98 ASN CA C 52.897 0.2 1 354 98 98 ASN CB C 41.692 0.2 1 355 98 98 ASN N N 123.166 0.2 1 356 99 99 PHE H H 8.129 0.01 1 357 99 99 PHE CA C 58.767 0.2 1 358 99 99 PHE CB C 38.307 0.2 1 359 99 99 PHE N N 122.053 0.2 1 stop_ save_