data_16012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of BNIP3 transmembrane peptide dimer in detergent micelles ; _BMRB_accession_number 16012 _BMRB_flat_file_name bmr16012.str _Entry_type original _Submission_date 2008-10-30 _Accession_date 2008-10-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This entry corresponds to PDB entries 2KA1 and 2KA2, which are generated with different restraints.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sulistijo Endah S. . 2 MacKenzie Kevin R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 "13C chemical shifts" 178 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-10 update BMRB 'complete entry citation' 2009-05-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structural basis for dimerization of the BNIP3 transmembrane domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19415897 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sulistijo Endah S. . 2 MacKenzie Kevin R. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5106 _Page_last 5120 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bcl2/Adenovirus E1B 19 kDa protein-interacting protein 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bcl2/Adenovirus E1B 19 kDa protein-interacting protein 3_1' $Bcl2_Adenovirus_E1B_19_kDa_protein-interacting_protein_3 'Bcl2/Adenovirus E1B 19 kDa protein-interacting protein 3_2' $Bcl2_Adenovirus_E1B_19_kDa_protein-interacting_protein_3 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_Bcl2_Adenovirus_E1B_19_kDa_protein-interacting_protein_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bcl2/Adenovirus_E1B_19_kDa_protein-interacting_protein_3 _Molecular_mass 3790.626 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GGIFSAEFLKVFLPSLLLSH LLAIGLGIYIGRRLT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 154 GLY 2 155 GLY 3 156 ILE 4 157 PHE 5 158 SER 6 159 ALA 7 160 GLU 8 161 PHE 9 162 LEU 10 163 LYS 11 164 VAL 12 165 PHE 13 166 LEU 14 167 PRO 15 168 SER 16 169 LEU 17 170 LEU 18 171 LEU 19 172 SER 20 173 HIS 21 174 LEU 22 175 LEU 23 176 ALA 24 177 ILE 25 178 GLY 26 179 LEU 27 180 GLY 28 181 ILE 29 182 TYR 30 183 ILE 31 184 GLY 32 185 ARG 33 186 ARG 34 187 LEU 35 188 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2J5D "Nmr Structure Of Bnip3 Transmembrane Domain In Lipid Bicelles" 100.00 45 100.00 100.00 2.03e-13 PDB 2KA1 "Solution Nmr Structure Of Bnip3 Transmembrane Peptide Dimer In Detergent Micelles" 100.00 35 100.00 100.00 5.45e-13 PDB 2KA2 "Solution Nmr Structure Of Bnip3 Transmembrane Peptide Dimer In Detergent Micelles With His173-Ser172 Intermonomer Hydrogen Bond" 100.00 35 100.00 100.00 5.45e-13 DBJ BAB29214 "unnamed protein product [Mus musculus]" 100.00 187 97.14 100.00 3.52e-14 DBJ BAC36072 "unnamed protein product [Mus musculus]" 100.00 187 97.14 100.00 3.52e-14 DBJ BAD96346 "BCL2/adenovirus E1B 19kD-interacting protein 3 variant [Homo sapiens]" 100.00 194 97.14 100.00 4.23e-14 DBJ BAE31356 "unnamed protein product [Mus musculus]" 100.00 187 97.14 100.00 3.52e-14 DBJ BAG58159 "unnamed protein product [Homo sapiens]" 77.14 180 100.00 100.00 9.21e+00 EMBL CAX36485 "BNIP3 protein [Spalax judaei]" 100.00 193 97.14 100.00 3.72e-14 GB AAC00022 "BCL2/adenovirus E1B 19kD-interacting protein 3 [Homo sapiens]" 100.00 194 100.00 100.00 1.14e-14 GB AAC16738 "E1B 19K/Bcl-2-binding protein Nip3 [Homo sapiens]" 100.00 194 100.00 100.00 1.14e-14 GB AAD02922 "E1B 19K/Bcl-2-binding protein homolog [Mus musculus]" 100.00 187 97.14 100.00 3.52e-14 GB AAF98317 "BCL2/adenovirus E1B 19 kDa-interacting protein 3 [Rattus norvegicus]" 100.00 187 97.14 100.00 3.52e-14 GB AAH21989 "BCL2/adenovirus E1B 19kDa interacting protein 3 [Homo sapiens]" 100.00 194 100.00 100.00 1.14e-14 REF NP_001015859 "BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Xenopus (Silurana) tropicalis]" 100.00 202 97.14 100.00 2.03e-14 REF NP_001069834 "BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Bos taurus]" 100.00 196 100.00 100.00 1.16e-14 REF NP_001083178 "BCL2/adenovirus E1B 19kDa interacting protein 3 [Xenopus laevis]" 100.00 202 97.14 100.00 2.03e-14 REF NP_004043 "BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Homo sapiens]" 100.00 259 100.00 100.00 1.62e-14 REF NP_033890 "BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Mus musculus]" 100.00 187 97.14 100.00 3.52e-14 SP O55003 "RecName: Full=BCL2/adenovirus E1B 19 kDa protein-interacting protein 3" 100.00 187 97.14 100.00 3.52e-14 SP Q12983 "RecName: Full=BCL2/adenovirus E1B 19 kDa protein-interacting protein 3" 100.00 194 100.00 100.00 1.14e-14 SP Q32KN2 "RecName: Full=BCL2/adenovirus E1B 19 kDa protein-interacting protein 3" 100.00 196 100.00 100.00 1.16e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Bcl2_Adenovirus_E1B_19_kDa_protein-interacting_protein_3 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Bcl2_Adenovirus_E1B_19_kDa_protein-interacting_protein_3 'recombinant technology' . Escherichia coli BL21(DE3) pET3A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10mM phosphate buffer, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bcl2_Adenovirus_E1B_19_kDa_protein-interacting_protein_3 0.4 mM '[U-100% 13C; U-100% 15N]' $Bcl2_Adenovirus_E1B_19_kDa_protein-interacting_protein_3 0.6 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' 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' 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_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CN-NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CN-NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_15N-edited_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY-HSQC_optimized_for_aromatic_carbon_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY-HSQC optimized for aromatic carbon' _Sample_label $sample_1 save_ save_half-filtered_3D_CN-NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'half-filtered 3D CN-NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_spin-echo_difference_CT_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D spin-echo difference CT HSQC' _Sample_label $sample_1 save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCACONNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _Sample_label $sample_1 save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_H(C)CH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _Sample_label $sample_1 save_ save_(H)CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label $sample_1 save_ save_HBCBCGCDHD_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_HBCBCGCDCEHE_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 . pH temperature 313 . 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 TSP C 13 'methyl carbons' ppm -0.15 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.003 internal direct . . . 1.000000000 TSP N 15 'methyl protons' ppm 0.00 . 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 CN-NOESY-HSQC' '3D 15N-edited NOESY-HSQC' '3D 13C-edited NOESY-HSQC optimized for aromatic carbon' HNCA CBCACONNH HNCO H(C)CH-COSY (H)CCH-TOCSY HBCBCGCDHD HBCBCGCDCEHE 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 'Bcl2/Adenovirus E1B 19 kDa protein-interacting protein 3_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 1 154 1 GLY HA2 H 3.88 0.05 2 2 154 1 GLY HA3 H 3.88 0.05 2 3 154 1 GLY C C 169.94 0.5 1 4 154 1 GLY CA C 42.77 0.5 1 5 155 2 GLY H H 8.57 0.05 1 6 155 2 GLY HA2 H 3.95 0.05 2 7 155 2 GLY HA3 H 4.07 0.05 2 8 155 2 GLY C C 173.69 0.5 1 9 155 2 GLY CA C 44.56 0.5 1 10 155 2 GLY N N 108.94 0.5 1 11 156 3 ILE H H 8.34 0.05 1 12 156 3 ILE HA H 3.64 0.05 1 13 156 3 ILE HB H 1.41 0.05 1 14 156 3 ILE HD1 H 0.53 0.05 1 15 156 3 ILE HG12 H 0.80 0.05 2 16 156 3 ILE HG13 H 0.97 0.05 2 17 156 3 ILE HG2 H 0.30 0.05 1 18 156 3 ILE C C 174.47 0.5 1 19 156 3 ILE CA C 62.06 0.5 1 20 156 3 ILE CB C 37.68 0.5 1 21 156 3 ILE CD1 C 12.99 0.5 1 22 156 3 ILE CG1 C 26.74 0.5 1 23 156 3 ILE CG2 C 16.59 0.5 1 24 156 3 ILE N N 119.87 0.5 1 25 157 4 PHE H H 7.85 0.05 1 26 157 4 PHE HA H 4.57 0.05 1 27 157 4 PHE HB2 H 3.14 0.05 2 28 157 4 PHE HB3 H 2.97 0.05 2 29 157 4 PHE HD1 H 7.13 0.05 3 30 157 4 PHE HD2 H 7.13 0.05 3 31 157 4 PHE HE1 H 7.09 0.05 3 32 157 4 PHE HE2 H 7.09 0.05 3 33 157 4 PHE HZ H 7.00 0.05 1 34 157 4 PHE C C 174.32 0.5 1 35 157 4 PHE CA C 56.31 0.5 1 36 157 4 PHE CB C 37.84 0.5 1 37 157 4 PHE CG C 138.60 0.5 1 38 157 4 PHE CD1 C 131.23 0.5 3 39 157 4 PHE CD2 C 131.23 0.5 3 40 157 4 PHE CE1 C 130.24 0.5 3 41 157 4 PHE CE2 C 130.24 0.5 3 42 157 4 PHE CZ C 128.29 0.5 1 43 157 4 PHE N N 117.79 0.5 1 44 158 5 SER H H 7.97 0.05 1 45 158 5 SER HA H 4.56 0.05 1 46 158 5 SER HB2 H 3.96 0.05 2 47 158 5 SER HB3 H 4.18 0.05 2 48 158 5 SER C C 174.16 0.5 1 49 158 5 SER CA C 57.01 0.5 1 50 158 5 SER CB C 64.87 0.5 1 51 158 5 SER N N 115.67 0.5 1 52 159 6 ALA H H 9.00 0.05 1 53 159 6 ALA HA H 4.08 0.05 1 54 159 6 ALA HB H 1.52 0.05 1 55 159 6 ALA C C 178.29 0.5 1 56 159 6 ALA CA C 54.85 0.5 1 57 159 6 ALA CB C 18.07 0.5 1 58 159 6 ALA N N 125.39 0.5 1 59 160 7 GLU H H 8.59 0.05 1 60 160 7 GLU HA H 3.99 0.05 1 61 160 7 GLU HB2 H 2.08 0.05 2 62 160 7 GLU HB3 H 2.01 0.05 2 63 160 7 GLU HG2 H 2.43 0.05 2 64 160 7 GLU HG3 H 2.35 0.05 2 65 160 7 GLU C C 177.44 0.5 1 66 160 7 GLU CA C 59.01 0.5 1 67 160 7 GLU CB C 28.22 0.5 1 68 160 7 GLU CG C 35.18 0.5 1 69 160 7 GLU N N 116.18 0.5 1 70 161 8 PHE H H 7.86 0.05 1 71 161 8 PHE HA H 4.33 0.05 1 72 161 8 PHE HB2 H 3.27 0.05 2 73 161 8 PHE HB3 H 3.25 0.05 2 74 161 8 PHE HD1 H 7.14 0.05 3 75 161 8 PHE HD2 H 7.14 0.05 3 76 161 8 PHE HE1 H 6.84 0.05 3 77 161 8 PHE HE2 H 6.84 0.05 3 78 161 8 PHE HZ H 6.64 0.05 1 79 161 8 PHE C C 177.13 0.5 1 80 161 8 PHE CA C 60.33 0.5 1 81 161 8 PHE CB C 39.16 0.5 1 82 161 8 PHE CG C 139.10 0.5 1 83 161 8 PHE CD1 C 131.53 0.5 3 84 161 8 PHE CD2 C 131.53 0.5 3 85 161 8 PHE CE1 C 130.00 0.5 3 86 161 8 PHE CE2 C 130.00 0.5 3 87 161 8 PHE CZ C 128.29 0.5 1 88 161 8 PHE N N 118.05 0.5 1 89 162 9 LEU H H 8.24 0.05 1 90 162 9 LEU HA H 3.99 0.05 1 91 162 9 LEU HB2 H 1.55 0.05 2 92 162 9 LEU HB3 H 2.05 0.05 2 93 162 9 LEU HD1 H 1.00 0.05 2 94 162 9 LEU HD2 H 1.01 0.05 2 95 162 9 LEU HG H 2.05 0.05 1 96 162 9 LEU C C 177.13 0.5 1 97 162 9 LEU CA C 57.99 0.5 1 98 162 9 LEU CB C 41.51 0.5 1 99 162 9 LEU CD1 C 25.26 0.5 2 100 162 9 LEU CD2 C 22.84 0.5 2 101 162 9 LEU CG C 26.43 0.5 1 102 162 9 LEU N N 119.11 0.5 1 103 163 10 LYS H H 7.95 0.05 1 104 163 10 LYS HA H 3.92 0.05 1 105 163 10 LYS HB2 H 1.94 0.05 2 106 163 10 LYS HB3 H 1.90 0.05 2 107 163 10 LYS HD2 H 1.73 0.05 2 108 163 10 LYS HD3 H 1.70 0.05 2 109 163 10 LYS HE2 H 2.89 0.05 2 110 163 10 LYS HE3 H 2.85 0.05 2 111 163 10 LYS HG2 H 1.64 0.05 2 112 163 10 LYS HG3 H 1.42 0.05 2 113 163 10 LYS C C 174.01 0.5 1 114 163 10 LYS CA C 58.85 0.5 1 115 163 10 LYS CB C 32.29 0.5 1 116 163 10 LYS CD C 29.32 0.5 1 117 163 10 LYS CE C 41.59 0.5 1 118 163 10 LYS CG C 25.65 0.5 1 119 163 10 LYS N N 115.32 0.5 1 120 164 11 VAL H H 6.94 0.05 1 121 164 11 VAL HA H 4.18 0.05 1 122 164 11 VAL HB H 1.96 0.05 1 123 164 11 VAL HG1 H 0.83 0.05 2 124 164 11 VAL HG2 H 0.97 0.05 2 125 164 11 VAL C C 177.29 0.5 1 126 164 11 VAL CA C 62.68 0.5 1 127 164 11 VAL CB C 32.68 0.5 1 128 164 11 VAL CG1 C 21.19 0.5 2 129 164 11 VAL CG2 C 21.12 0.5 2 130 164 11 VAL N N 110.25 0.5 1 131 165 12 PHE H H 8.61 0.05 1 132 165 12 PHE HA H 4.18 0.05 1 133 165 12 PHE HB2 H 2.60 0.05 2 134 165 12 PHE HB3 H 2.56 0.05 2 135 165 12 PHE HD1 H 7.04 0.05 3 136 165 12 PHE HD2 H 7.04 0.05 3 137 165 12 PHE HE1 H 7.24 0.05 3 138 165 12 PHE HE2 H 7.24 0.05 3 139 165 12 PHE HZ H 7.21 0.05 1 140 165 12 PHE C C 175.72 0.5 1 141 165 12 PHE CA C 60.41 0.5 1 142 165 12 PHE CB C 40.33 0.5 1 143 165 12 PHE CG C 138.10 0.5 1 144 165 12 PHE CD1 C 131.06 0.5 3 145 165 12 PHE CD2 C 131.06 0.5 3 146 165 12 PHE CE1 C 130.18 0.5 3 147 165 12 PHE CE2 C 130.18 0.5 3 148 165 12 PHE CZ C 128.69 0.5 1 149 165 12 PHE N N 121.29 0.5 1 150 166 13 LEU H H 8.42 0.05 1 151 166 13 LEU HA H 4.16 0.05 1 152 166 13 LEU HB2 H 1.95 0.05 1 153 166 13 LEU HB3 H 1.50 0.05 1 154 166 13 LEU HD1 H 0.97 0.05 1 155 166 13 LEU HD2 H 0.90 0.05 1 156 166 13 LEU HG H 1.85 0.05 1 157 166 13 LEU CA C 59.09 0.5 1 158 166 13 LEU CB C 38.38 0.5 1 159 166 13 LEU CD1 C 24.87 0.5 1 160 166 13 LEU CD2 C 22.84 0.5 1 161 166 13 LEU CG C 26.98 0.5 1 162 166 13 LEU N N 115.42 0.5 1 163 167 14 PRO HA H 4.13 0.05 1 164 167 14 PRO HB2 H 2.09 0.05 2 165 167 14 PRO HB3 H 1.81 0.05 2 166 167 14 PRO HD2 H 3.55 0.05 2 167 167 14 PRO HD3 H 3.50 0.05 2 168 167 14 PRO HG2 H 2.46 0.05 2 169 167 14 PRO HG3 H 1.84 0.05 2 170 167 14 PRO C C 177.15 0.5 1 171 167 14 PRO CA C 65.80 0.5 1 172 167 14 PRO CB C 30.34 0.5 1 173 167 14 PRO CD C 49.71 0.5 1 174 167 14 PRO CG C 28.15 0.5 1 175 168 15 SER H H 7.15 0.05 1 176 168 15 SER HA H 4.04 0.05 1 177 168 15 SER HB2 H 4.02 0.05 2 178 168 15 SER HB3 H 3.68 0.05 2 179 168 15 SER C C 174.16 0.5 1 180 168 15 SER CA C 63.33 0.5 1 181 168 15 SER CB C 62.06 0.5 1 182 168 15 SER N N 112.33 0.5 1 183 169 16 LEU H H 7.77 0.05 1 184 169 16 LEU HA H 4.80 0.05 1 185 169 16 LEU HB2 H 1.71 0.05 1 186 169 16 LEU HB3 H 1.32 0.05 1 187 169 16 LEU HD1 H 0.74 0.05 1 188 169 16 LEU HD2 H 0.83 0.05 1 189 169 16 LEU HG H 1.57 0.05 1 190 169 16 LEU C C 180.10 0.5 1 191 169 16 LEU CA C 55.34 0.5 1 192 169 16 LEU CB C 41.98 0.5 1 193 169 16 LEU CD1 C 25.10 0.5 1 194 169 16 LEU CD2 C 23.62 0.5 1 195 169 16 LEU CG C 26.04 0.5 1 196 169 16 LEU N N 120.48 0.5 1 197 170 17 LEU H H 8.05 0.05 1 198 170 17 LEU HA H 4.07 0.05 1 199 170 17 LEU HB2 H 1.70 0.05 1 200 170 17 LEU HB3 H 1.73 0.05 1 201 170 17 LEU HD1 H 0.82 0.05 1 202 170 17 LEU HD2 H 0.78 0.05 1 203 170 17 LEU HG H 1.67 0.05 1 204 170 17 LEU C C 176.97 0.5 1 205 170 17 LEU CA C 57.91 0.5 1 206 170 17 LEU CB C 40.80 0.5 1 207 170 17 LEU CD1 C 23.77 0.5 1 208 170 17 LEU CD2 C 23.85 0.5 1 209 170 17 LEU CG C 26.51 0.5 1 210 170 17 LEU N N 122.15 0.5 1 211 171 18 LEU H H 7.94 0.05 1 212 171 18 LEU HA H 3.99 0.05 1 213 171 18 LEU HB2 H 1.77 0.05 1 214 171 18 LEU HB3 H 1.75 0.05 1 215 171 18 LEU HD1 H 0.84 0.05 1 216 171 18 LEU HD2 H 0.88 0.05 1 217 171 18 LEU HG H 1.70 0.05 1 218 171 18 LEU C C 177.91 0.5 1 219 171 18 LEU CA C 57.76 0.5 1 220 171 18 LEU CB C 41.12 0.5 1 221 171 18 LEU CD1 C 23.96 0.5 1 222 171 18 LEU CD2 C 23.56 0.5 1 223 171 18 LEU CG C 26.59 0.5 1 224 171 18 LEU N N 117.49 0.5 1 225 172 19 SER H H 8.97 0.05 1 226 172 19 SER HA H 3.84 0.05 1 227 172 19 SER HB2 H 3.73 0.05 2 228 172 19 SER HB3 H 3.89 0.05 2 229 172 19 SER C C 176.82 0.5 1 230 172 19 SER CA C 63.19 0.5 1 231 172 19 SER CB C 59.73 0.5 1 232 172 19 SER N N 115.97 0.5 1 233 173 20 HIS H H 7.60 0.05 1 234 173 20 HIS HA H 4.08 0.05 1 235 173 20 HIS HB2 H 2.91 0.05 1 236 173 20 HIS HB3 H 2.73 0.05 1 237 173 20 HIS HD2 H 6.15 0.05 1 238 173 20 HIS HE1 H 6.82 0.05 1 239 173 20 HIS C C 176.97 0.5 1 240 173 20 HIS CA C 62.22 0.5 1 241 173 20 HIS CB C 27.44 0.5 1 242 173 20 HIS CG C 128.00 0.5 1 243 173 20 HIS CD2 C 126.31 0.5 1 244 173 20 HIS CE1 C 135.45 0.5 1 245 173 20 HIS N N 119.72 0.5 1 246 174 21 LEU H H 8.20 0.05 1 247 174 21 LEU HA H 4.07 0.05 1 248 174 21 LEU HB2 H 1.98 0.05 1 249 174 21 LEU HB3 H 1.51 0.05 1 250 174 21 LEU HD1 H 0.79 0.05 1 251 174 21 LEU HD2 H 0.78 0.05 1 252 174 21 LEU HG H 1.87 0.05 1 253 174 21 LEU C C 178.22 0.5 1 254 174 21 LEU CA C 57.91 0.5 1 255 174 21 LEU CB C 40.96 0.5 1 256 174 21 LEU CD1 C 24.48 0.5 1 257 174 21 LEU CD2 C 22.91 0.5 1 258 174 21 LEU CG C 26.27 0.5 1 259 174 21 LEU N N 120.78 0.5 1 260 175 22 LEU H H 8.51 0.05 1 261 175 22 LEU HA H 3.93 0.05 1 262 175 22 LEU HB2 H 1.93 0.05 1 263 175 22 LEU HB3 H 1.45 0.05 1 264 175 22 LEU HD1 H 0.79 0.05 1 265 175 22 LEU HD2 H 0.77 0.05 1 266 175 22 LEU HG H 1.84 0.05 1 267 175 22 LEU C C 177.44 0.5 1 268 175 22 LEU CA C 57.76 0.5 1 269 175 22 LEU CB C 40.80 0.5 1 270 175 22 LEU CD1 C 24.63 0.5 1 271 175 22 LEU CD2 C 22.84 0.5 1 272 175 22 LEU CG C 26.19 0.5 1 273 175 22 LEU N N 118.60 0.5 1 274 176 23 ALA H H 7.83 0.05 1 275 176 23 ALA HA H 3.97 0.05 1 276 176 23 ALA HB H 1.75 0.05 1 277 176 23 ALA C C 178.22 0.5 1 278 176 23 ALA CA C 55.26 0.5 1 279 176 23 ALA CB C 18.07 0.5 1 280 176 23 ALA N N 121.03 0.5 1 281 177 24 ILE H H 8.21 0.05 1 282 177 24 ILE HA H 3.90 0.05 1 283 177 24 ILE HB H 2.06 0.05 1 284 177 24 ILE HD1 H 0.82 0.05 1 285 177 24 ILE HG12 H 1.20 0.05 2 286 177 24 ILE HG13 H 2.18 0.05 2 287 177 24 ILE HG2 H 0.85 0.05 1 288 177 24 ILE C C 178.38 0.5 1 289 177 24 ILE CA C 64.87 0.5 1 290 177 24 ILE CB C 37.37 0.5 1 291 177 24 ILE CD1 C 13.07 0.5 1 292 177 24 ILE CG1 C 28.46 0.5 1 293 177 24 ILE CG2 C 16.43 0.5 1 294 177 24 ILE N N 118.33 0.5 1 295 178 25 GLY H H 8.59 0.05 1 296 178 25 GLY HA2 H 3.60 0.05 2 297 178 25 GLY HA3 H 3.63 0.05 2 298 178 25 GLY C C 173.85 0.5 1 299 178 25 GLY CA C 47.53 0.5 1 300 178 25 GLY N N 107.32 0.5 1 301 179 26 LEU H H 8.83 0.05 1 302 179 26 LEU HA H 4.11 0.05 1 303 179 26 LEU HB2 H 2.03 0.05 1 304 179 26 LEU HB3 H 1.64 0.05 1 305 179 26 LEU HD1 H 0.87 0.05 1 306 179 26 LEU HD2 H 0.94 0.05 1 307 179 26 LEU HG H 1.71 0.05 1 308 179 26 LEU C C 178.22 0.5 1 309 179 26 LEU CA C 57.60 0.5 1 310 179 26 LEU CB C 41.04 0.5 1 311 179 26 LEU CD1 C 24.79 0.5 1 312 179 26 LEU CD2 C 23.07 0.5 1 313 179 26 LEU CG C 26.43 0.5 1 314 179 26 LEU N N 122.35 0.5 1 315 180 27 GLY H H 8.52 0.05 1 316 180 27 GLY HA2 H 3.76 0.05 2 317 180 27 GLY HA3 H 4.52 0.05 2 318 180 27 GLY C C 174.16 0.5 1 319 180 27 GLY CA C 47.92 0.5 1 320 180 27 GLY N N 106.26 0.5 1 321 181 28 ILE H H 8.78 0.05 1 322 181 28 ILE HA H 3.59 0.05 1 323 181 28 ILE HB H 2.15 0.05 1 324 181 28 ILE HD1 H 0.84 0.05 1 325 181 28 ILE HG12 H 2.14 0.05 2 326 181 28 ILE HG13 H 1.00 0.05 2 327 181 28 ILE HG2 H 0.82 0.05 1 328 181 28 ILE C C 177.13 0.5 1 329 181 28 ILE CA C 65.34 0.5 1 330 181 28 ILE CB C 36.90 0.5 1 331 181 28 ILE CD1 C 13.93 0.5 1 332 181 28 ILE CG1 C 28.93 0.5 1 333 181 28 ILE CG2 C 16.90 0.5 1 334 181 28 ILE N N 123.97 0.5 1 335 182 29 TYR H H 8.11 0.05 1 336 182 29 TYR HA H 3.88 0.05 1 337 182 29 TYR HB2 H 3.49 0.05 2 338 182 29 TYR HB3 H 2.99 0.05 2 339 182 29 TYR HD1 H 6.92 0.05 3 340 182 29 TYR HD2 H 6.92 0.05 3 341 182 29 TYR HE1 H 6.70 0.05 3 342 182 29 TYR HE2 H 6.70 0.05 3 343 182 29 TYR C C 176.97 0.5 1 344 182 29 TYR CA C 61.90 0.5 1 345 182 29 TYR CB C 37.91 0.5 1 346 182 29 TYR CG C 128.30 0.5 1 347 182 29 TYR CD1 C 132.05 0.5 3 348 182 29 TYR CD2 C 132.05 0.5 3 349 182 29 TYR CE1 C 117.41 0.5 3 350 182 29 TYR CE2 C 117.41 0.5 3 351 182 29 TYR N N 119.57 0.5 1 352 183 30 ILE H H 8.49 0.05 1 353 183 30 ILE HA H 3.40 0.05 1 354 183 30 ILE HB H 2.04 0.05 1 355 183 30 ILE HD1 H 0.85 0.05 1 356 183 30 ILE HG12 H 2.12 0.05 2 357 183 30 ILE HG13 H 1.06 0.05 2 358 183 30 ILE HG2 H 0.86 0.05 1 359 183 30 ILE C C 177.76 0.5 1 360 183 30 ILE CA C 65.02 0.5 1 361 183 30 ILE CB C 37.60 0.5 1 362 183 30 ILE CD1 C 13.15 0.5 1 363 183 30 ILE CG1 C 28.46 0.5 1 364 183 30 ILE CG2 C 16.74 0.5 1 365 183 30 ILE N N 118.00 0.5 1 366 184 31 GLY H H 9.36 0.05 1 367 184 31 GLY HA2 H 3.65 0.05 2 368 184 31 GLY HA3 H 3.94 0.05 2 369 184 31 GLY C C 174.32 0.5 1 370 184 31 GLY CA C 47.38 0.5 1 371 184 31 GLY N N 106.26 0.5 1 372 185 32 ARG H H 8.09 0.05 1 373 185 32 ARG HA H 4.03 0.05 1 374 185 32 ARG HB2 H 1.86 0.05 2 375 185 32 ARG HB3 H 1.78 0.05 2 376 185 32 ARG HD2 H 3.18 0.05 2 377 185 32 ARG HD3 H 3.08 0.05 2 378 185 32 ARG HE H 7.61 0.05 1 379 185 32 ARG HG2 H 1.76 0.05 2 380 185 32 ARG HG3 H 1.74 0.05 2 381 185 32 ARG HH11 H 6.86 0.05 2 382 185 32 ARG HH12 H 6.86 0.05 2 383 185 32 ARG HH21 H 6.86 0.05 2 384 185 32 ARG HH22 H 6.86 0.05 2 385 185 32 ARG C C 177.29 0.5 1 386 185 32 ARG CA C 57.05 0.5 1 387 185 32 ARG CB C 29.63 0.5 1 388 185 32 ARG CD C 42.60 0.5 1 389 185 32 ARG CG C 26.98 0.5 1 390 185 32 ARG CZ C 159.47 0.5 1 391 185 32 ARG N N 118.05 0.5 1 392 185 32 ARG NE N 83.75 0.5 1 393 185 32 ARG NH1 N 72.20 0.5 2 394 185 32 ARG NH2 N 72.20 0.5 2 395 186 33 ARG H H 7.76 0.05 1 396 186 33 ARG HA H 4.26 0.05 1 397 186 33 ARG HB2 H 1.87 0.05 2 398 186 33 ARG HB3 H 1.63 0.05 2 399 186 33 ARG HD2 H 2.92 0.05 2 400 186 33 ARG HD3 H 2.89 0.05 2 401 186 33 ARG HE H 7.40 0.05 1 402 186 33 ARG HG2 H 1.42 0.05 2 403 186 33 ARG HG3 H 1.40 0.05 2 404 186 33 ARG HH11 H 6.83 0.05 2 405 186 33 ARG HH12 H 6.83 0.05 2 406 186 33 ARG HH21 H 6.83 0.05 2 407 186 33 ARG HH22 H 6.83 0.05 2 408 186 33 ARG C C 176.19 0.5 1 409 186 33 ARG CA C 55.67 0.5 1 410 186 33 ARG CB C 29.71 0.5 1 411 186 33 ARG CD C 42.05 0.5 1 412 186 33 ARG CG C 26.51 0.5 1 413 186 33 ARG CZ C 159.16 0.5 1 414 186 33 ARG N N 117.39 0.5 1 415 186 33 ARG NE N 84.50 0.5 1 416 186 33 ARG NH1 N 72.20 0.5 2 417 186 33 ARG NH2 N 72.20 0.5 2 418 187 34 LEU H H 7.53 0.05 1 419 187 34 LEU HA H 4.39 0.05 1 420 187 34 LEU HB2 H 1.66 0.05 2 421 187 34 LEU HB3 H 1.77 0.05 2 422 187 34 LEU HD1 H 0.87 0.05 2 423 187 34 LEU HD2 H 0.84 0.05 2 424 187 34 LEU HG H 1.90 0.05 1 425 187 34 LEU C C 175.41 0.5 1 426 187 34 LEU CA C 54.44 0.5 1 427 187 34 LEU CB C 41.59 0.5 1 428 187 34 LEU CD1 C 25.49 0.5 2 429 187 34 LEU CD2 C 22.60 0.5 2 430 187 34 LEU CG C 25.65 0.5 1 431 187 34 LEU N N 119.36 0.5 1 432 188 35 THR H H 7.43 0.05 1 433 188 35 THR HA H 4.13 0.05 1 434 188 35 THR HB H 4.24 0.05 1 435 188 35 THR HG2 H 1.19 0.05 1 436 188 35 THR CA C 62.78 0.5 1 437 188 35 THR CB C 70.18 0.5 1 438 188 35 THR CG2 C 21.63 0.5 1 439 188 35 THR N N 116.99 0.5 1 stop_ save_