data_7288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical Shift Assignments and 15N Relaxation Data for Transmembrane Domain of BNIP3 ; _BMRB_accession_number 7288 _BMRB_flat_file_name bmr7288.str _Entry_type original _Submission_date 2006-09-04 _Accession_date 2006-09-05 _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 Pustovalova Julia E. . 2 Bocharov Eduard V. . 3 Maslennikov Innokenty V. . 4 Ermolyuk Yaroslav S. . 5 Goncharuk Marina V. . 6 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 H_exch_rates 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 261 "13C chemical shifts" 114 "15N chemical shifts" 45 "T1 relaxation values" 38 "T2 relaxation values" 38 "H exchange rates" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2007-05-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Unique dimeric structure of BNip3 transmembrane domain suggests membrane permeabilization as a cell death trigger.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17412696 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bocharov Eduard V. . 2 Pustovalova Yulia E. . 3 Pavlov Konstantin V. . 4 Volynsky Pavel E. . 5 Goncharuk Marina V. . 6 Ermolyuk Yaroslav S. . 7 Karpunin Dmitry V. . 8 Schulga Alexey A. . 9 Kirpichnikov Michail P. . 10 Efremov Roman G. . 11 Maslennikov Innokenty V. . 12 Arseniev Alexander S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16256 _Page_last 16266 _Year 2007 _Details . loop_ _Keyword apoptotic BNIP3 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BNIP3 TM dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monomer 1' $BNIP3_TM 'monomer 2' $BNIP3_TM stop_ _System_molecular_weight 4950 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_BNIP3_TM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'BNIP3 TM' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; RNTSVMKKGGIFSAEFLKVF LPSLLLSHLLAIGLGIYIGR RLTTS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 146 ARG 2 147 ASN 3 148 THR 4 149 SER 5 150 VAL 6 151 MET 7 152 LYS 8 153 LYS 9 154 GLY 10 155 GLY 11 156 ILE 12 157 PHE 13 158 SER 14 159 ALA 15 160 GLU 16 161 PHE 17 162 LEU 18 163 LYS 19 164 VAL 20 165 PHE 21 166 LEU 22 167 PRO 23 168 SER 24 169 LEU 25 170 LEU 26 171 LEU 27 172 SER 28 173 HIS 29 174 LEU 30 175 LEU 31 176 ALA 32 177 ILE 33 178 GLY 34 179 LEU 35 180 GLY 36 181 ILE 37 182 TYR 38 183 ILE 39 184 GLY 40 185 ARG 41 186 ARG 42 187 LEU 43 188 THR 44 189 THR 45 190 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 16012 Bcl2/Adenovirus_E1B_19_kDa_protein-interacting_protein_3 77.78 35 100.00 100.00 2.10e-05 PDB 2J5D "Nmr Structure Of Bnip3 Transmembrane Domain In Lipid Bicelles" 100.00 45 100.00 100.00 2.69e-21 PDB 2KA1 "Solution Nmr Structure Of Bnip3 Transmembrane Peptide Dimer In Detergent Micelles" 77.78 35 100.00 100.00 2.10e-05 PDB 2KA2 "Solution Nmr Structure Of Bnip3 Transmembrane Peptide Dimer In Detergent Micelles With His173-Ser172 Intermonomer Hydrogen Bond" 77.78 35 100.00 100.00 2.10e-05 DBJ BAB29214 "unnamed protein product [Mus musculus]" 100.00 187 97.78 100.00 1.71e-20 DBJ BAC36072 "unnamed protein product [Mus musculus]" 100.00 187 97.78 100.00 1.71e-20 DBJ BAD96346 "BCL2/adenovirus E1B 19kD-interacting protein 3 variant [Homo sapiens]" 100.00 194 97.78 100.00 2.74e-21 DBJ BAE31356 "unnamed protein product [Mus musculus]" 100.00 187 97.78 100.00 1.71e-20 DBJ BAG58159 "unnamed protein product [Homo sapiens]" 77.78 180 100.00 100.00 1.19e-05 EMBL CAX36485 "BNIP3 protein [Spalax judaei]" 100.00 193 97.78 100.00 6.05e-21 GB AAC00022 "BCL2/adenovirus E1B 19kD-interacting protein 3 [Homo sapiens]" 100.00 194 100.00 100.00 7.00e-22 GB AAC16738 "E1B 19K/Bcl-2-binding protein Nip3 [Homo sapiens]" 100.00 194 100.00 100.00 7.00e-22 GB AAD02922 "E1B 19K/Bcl-2-binding protein homolog [Mus musculus]" 100.00 187 97.78 100.00 1.71e-20 GB AAF98317 "BCL2/adenovirus E1B 19 kDa-interacting protein 3 [Rattus norvegicus]" 100.00 187 97.78 100.00 1.76e-20 GB AAH21989 "BCL2/adenovirus E1B 19kDa interacting protein 3 [Homo sapiens]" 100.00 194 100.00 100.00 7.00e-22 REF NP_001015859 "BCL2/adenovirus E1B 19kDa interacting protein 3 [Xenopus (Silurana) tropicalis]" 100.00 202 97.78 100.00 1.38e-21 REF NP_001069834 "BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Bos taurus]" 100.00 196 100.00 100.00 1.56e-21 REF NP_001083178 "BCL2/adenovirus E1B 19kDa interacting protein 3 [Xenopus laevis]" 100.00 202 97.78 100.00 1.38e-21 REF NP_004043 "BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Homo sapiens]" 100.00 259 100.00 100.00 1.78e-21 REF NP_033890 "BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Mus musculus]" 100.00 187 97.78 100.00 1.71e-20 SP O55003 "RecName: Full=BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Mus musculus]" 100.00 187 97.78 100.00 1.71e-20 SP Q12983 "RecName: Full=BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Homo sapiens]" 100.00 194 100.00 100.00 7.00e-22 SP Q32KN2 "RecName: Full=BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Bos taurus]" 100.00 196 100.00 100.00 1.56e-21 TPG DAA14630 "TPA: BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 [Bos taurus]" 73.33 180 100.00 100.00 2.96e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BNIP3_TM 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 $BNIP3_TM 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cn_labelled _Saveframe_category sample _Sample_type bicelle _Details 'peptide in lipid bicelles (DHPC/DMPC)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BNIP3_TM 1.38 mM 0.70 1.40 '[U-95% 13C; U-95% 15N]' DHPC 44.13 mM 30.90 44.13 . DMPC 11.03 mM 19.25 11.03 . 'Acetic buffer' 20 mM . . . NaN3 1.5 mM . . . EDTA 1 mM . . . stop_ save_ save_n_labelled _Saveframe_category sample _Sample_type bicelle _Details 'peptide in lipid bicelles (DHPC/DMPC)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BNIP3_TM 1.38 mM 0.70 1.40 '[U-95% 15N]' DHPC 44.13 mM 30.90 44.13 . DMPC 11.03 mM 19.25 11.03 . 'Acetic buffer' 20 mM . . . NaN3 1.5 mM . . . EDTA 1 mM . . . stop_ save_ save_heterodimer _Saveframe_category sample _Sample_type bicelle _Details 'peptide in lipid bicelles (DHPC/DMPC)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BNIP3_TM 0.69 mM . . '[U-95% 13C; U-95% 15N]' DHPC 44.13 mM 30.90 44.13 . DMPC 11.03 mM 19.25 11.03 . 'Acetic buffer' 20 mM . . . NaN3 1.5 mM . . . EDTA 1 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label . save_ save_3D_15N-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _Sample_label . save_ save_1H13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label . save_ save_3D_13C-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY' _Sample_label . save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_13C-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.10 0.05 pH temperature 313 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' '3D 15N-NOESY' '1H13C HSQC' '3D 13C-NOESY' HCCH-TOCSY stop_ loop_ _Sample_label $n_labelled $cn_labelled stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'monomer 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 1 146 1 ARG HA H 4.09 0.02 1 2 146 1 ARG HB2 H 1.92 0.02 1 3 146 1 ARG HB3 H 1.92 0.02 1 4 146 1 ARG HG2 H 1.65 0.02 1 5 146 1 ARG HG3 H 1.65 0.02 1 6 146 1 ARG HD2 H 3.23 0.02 1 7 146 1 ARG HD3 H 3.23 0.02 1 8 146 1 ARG CA C 53.9 0.2 1 9 146 1 ARG CB C 28.9 0.2 1 10 146 1 ARG CG C 24.4 0.2 1 11 146 1 ARG CD C 41.5 0.2 1 12 147 2 ASN HA H 4.88 0.02 1 13 147 2 ASN HB2 H 2.81 0.02 2 14 147 2 ASN HB3 H 2.90 0.02 2 15 147 2 ASN HD21 H 6.95 0.02 2 16 147 2 ASN HD22 H 7.61 0.02 2 17 147 2 ASN CA C 51.2 0.2 1 18 147 2 ASN CB C 36.9 0.2 1 19 147 2 ASN ND2 N 111.5 0.2 1 20 148 3 THR H H 8.31 0.02 1 21 148 3 THR HA H 4.39 0.02 1 22 148 3 THR HB H 4.29 0.02 1 23 148 3 THR HG2 H 1.18 0.02 1 24 148 3 THR CA C 59.9 0.2 1 25 148 3 THR N N 113.0 0.2 1 26 149 4 SER H H 8.32 0.02 1 27 149 4 SER HA H 4.53 0.02 1 28 149 4 SER HB2 H 3.90 0.02 1 29 149 4 SER HB3 H 3.90 0.02 1 30 149 4 SER CA C 56.7 0.2 1 31 149 4 SER CB C 61.9 0.2 1 32 149 4 SER N N 116.0 0.2 1 33 150 5 VAL H H 8.10 0.02 1 34 150 5 VAL HA H 4.14 0.02 1 35 150 5 VAL HB H 2.08 0.02 1 36 150 5 VAL HG1 H 0.92 0.02 2 37 150 5 VAL HG2 H 0.92 0.02 2 38 150 5 VAL CA C 60.7 0.2 1 39 150 5 VAL CB C 30.8 0.2 1 40 150 5 VAL CG1 C 19.0 0.2 1 41 150 5 VAL N N 119.0 0.2 1 42 151 6 MET H H 8.26 0.02 1 43 151 6 MET HA H 4.50 0.02 1 44 151 6 MET HB2 H 2.00 0.02 1 45 151 6 MET HB3 H 2.00 0.02 1 46 151 6 MET HG2 H 2.53 0.02 2 47 151 6 MET HG3 H 2.61 0.02 2 48 151 6 MET CA C 54.0 0.2 1 49 151 6 MET CB C 31.1 0.2 1 50 151 6 MET CG C 30.3 0.2 1 51 151 6 MET N N 120.8 0.2 1 52 152 7 LYS H H 8.20 0.02 1 53 152 7 LYS HA H 4.35 0.02 1 54 152 7 LYS HB2 H 1.76 0.02 1 55 152 7 LYS HB3 H 1.76 0.02 1 56 152 7 LYS HG2 H 1.87 0.02 1 57 152 7 LYS HG3 H 1.87 0.02 1 58 152 7 LYS HD2 H 1.45 0.02 1 59 152 7 LYS HD3 H 1.45 0.02 1 60 152 7 LYS CD C 27.7 0.2 1 61 152 7 LYS N N 120.5 0.2 1 62 153 8 LYS H H 8.29 0.02 1 63 153 8 LYS HA H 4.36 0.02 1 64 153 8 LYS HB2 H 1.86 0.02 1 65 153 8 LYS HB3 H 1.86 0.02 1 66 153 8 LYS HG2 H 1.67 0.02 1 67 153 8 LYS HG3 H 1.67 0.02 1 68 153 8 LYS HD2 H 1.41 0.02 1 69 153 8 LYS HD3 H 1.41 0.02 1 70 153 8 LYS HE2 H 2.97 0.02 1 71 153 8 LYS HE3 H 2.97 0.02 1 72 153 8 LYS CA C 54.6 0.2 1 73 153 8 LYS CB C 31.3 0.2 1 74 153 8 LYS CD C 27.0 0.2 1 75 153 8 LYS CE C 40.3 0.2 1 76 153 8 LYS N N 120.3 0.2 1 77 154 9 GLY H H 8.41 0.02 1 78 154 9 GLY HA2 H 4.02 0.02 1 79 154 9 GLY HA3 H 4.02 0.02 1 80 154 9 GLY CA C 43.3 0.2 1 81 154 9 GLY N N 107.6 0.2 1 82 155 10 GLY H H 8.25 0.02 1 83 155 10 GLY HA2 H 3.98 0.02 1 84 155 10 GLY HA3 H 3.98 0.02 1 85 155 10 GLY CA C 43.3 0.2 1 86 155 10 GLY N N 106.2 0.2 1 87 156 11 ILE H H 8.07 0.02 1 88 156 11 ILE HA H 3.81 0.02 1 89 156 11 ILE HB H 1.54 0.02 1 90 156 11 ILE HG12 H 0.89 0.02 2 91 156 11 ILE HG13 H 1.02 0.02 2 92 156 11 ILE HG2 H 0.44 0.02 1 93 156 11 ILE HD1 H 0.61 0.02 1 94 156 11 ILE CA C 60.3 0.2 1 95 156 11 ILE CB C 36.6 0.2 1 96 156 11 ILE CG1 C 25.2 0.2 1 97 156 11 ILE CG2 C 15.4 0.2 1 98 156 11 ILE CD1 C 11.6 0.2 1 99 156 11 ILE N N 116.8 0.2 1 100 157 12 PHE H H 7.91 0.02 1 101 157 12 PHE HA H 4.65 0.02 1 102 157 12 PHE HB2 H 3.01 0.02 2 103 157 12 PHE HB3 H 3.20 0.02 2 104 157 12 PHE HD1 H 7.19 0.02 1 105 157 12 PHE HD2 H 7.19 0.02 1 106 157 12 PHE HE1 H 7.13 0.02 1 107 157 12 PHE HE2 H 7.13 0.02 1 108 157 12 PHE HZ H 7.04 0.02 1 109 157 12 PHE CA C 55.0 0.2 1 110 157 12 PHE CB C 37.4 0.2 1 111 157 12 PHE N N 116.3 0.2 1 112 158 13 SER H H 8.04 0.02 1 113 158 13 SER HA H 4.53 0.02 1 114 158 13 SER HB2 H 3.97 0.02 2 115 158 13 SER HB3 H 4.23 0.02 2 116 158 13 SER CA C 55.9 0.2 1 117 158 13 SER CB C 63.1 0.2 1 118 158 13 SER N N 113.5 0.2 1 119 159 14 ALA H H 8.83 0.02 1 120 159 14 ALA HA H 4.17 0.02 1 121 159 14 ALA HB H 1.54 0.02 1 122 159 14 ALA CA C 53.2 0.2 1 123 159 14 ALA CB C 16.6 0.2 1 124 159 14 ALA N N 123.5 0.2 1 125 160 15 GLU H H 8.65 0.02 1 126 160 15 GLU HA H 4.03 0.02 1 127 160 15 GLU HB2 H 2.09 0.02 1 128 160 15 GLU HB3 H 2.09 0.02 1 129 160 15 GLU HG2 H 2.34 0.02 2 130 160 15 GLU HG3 H 2.42 0.02 2 131 160 15 GLU CA C 57.8 0.2 1 132 160 15 GLU CB C 27.2 0.2 1 133 160 15 GLU CG C 34.7 0.2 1 134 160 15 GLU N N 114.7 0.2 1 135 161 16 PHE H H 8.00 0.02 1 136 161 16 PHE HA H 4.37 0.02 1 137 161 16 PHE HB2 H 3.28 0.02 1 138 161 16 PHE HB3 H 3.28 0.02 1 139 161 16 PHE HD1 H 7.18 0.02 1 140 161 16 PHE HD2 H 7.18 0.02 1 141 161 16 PHE HE1 H 6.88 0.02 1 142 161 16 PHE HE2 H 6.88 0.02 1 143 161 16 PHE HZ H 6.67 0.02 1 144 161 16 PHE CA C 58.9 0.2 1 145 161 16 PHE CB C 38.0 0.2 1 146 161 16 PHE CZ C 127.1 0.2 1 147 161 16 PHE N N 116.8 0.2 1 148 162 17 LEU H H 8.25 0.02 1 149 162 17 LEU HA H 3.99 0.02 1 150 162 17 LEU HB2 H 1.50 0.02 2 151 162 17 LEU HB3 H 2.02 0.02 2 152 162 17 LEU HD1 H 0.78 0.02 2 153 162 17 LEU HD2 H 0.98 0.02 2 154 162 17 LEU CA C 56.3 0.2 1 155 162 17 LEU CB C 40.0 0.2 1 156 162 17 LEU CD2 C 23.9 0.2 1 157 162 17 LEU N N 116.6 0.2 1 158 163 18 LYS H H 8.04 0.02 1 159 163 18 LYS HA H 4.01 0.02 1 160 163 18 LYS HB2 H 1.98 0.02 1 161 163 18 LYS HB3 H 1.98 0.02 1 162 163 18 LYS HG2 H 1.52 0.02 1 163 163 18 LYS HG3 H 1.52 0.02 1 164 163 18 LYS HD2 H 1.63 0.02 1 165 163 18 LYS HD3 H 1.63 0.02 1 166 163 18 LYS HE2 H 2.95 0.02 1 167 163 18 LYS HE3 H 2.95 0.02 1 168 163 18 LYS CA C 57.3 0.2 1 169 163 18 LYS CB C 31.0 0.2 1 170 163 18 LYS N N 113.5 0.2 1 171 164 19 VAL H H 7.18 0.02 1 172 164 19 VAL HA H 4.17 0.02 1 173 164 19 VAL HB H 2.02 0.02 1 174 164 19 VAL HG1 H 0.80 0.02 2 175 164 19 VAL HG2 H 0.99 0.02 2 176 164 19 VAL CA C 61.3 0.2 1 177 164 19 VAL CB C 31.5 0.2 1 178 164 19 VAL CG1 C 19.6 0.2 1 179 164 19 VAL CG2 C 19.6 0.2 1 180 164 19 VAL N N 109.8 0.2 1 181 165 20 PHE H H 8.46 0.02 1 182 165 20 PHE HA H 4.29 0.02 1 183 165 20 PHE HB2 H 2.61 0.02 2 184 165 20 PHE HB3 H 2.73 0.02 2 185 165 20 PHE HD1 H 7.08 0.02 1 186 165 20 PHE HD2 H 7.08 0.02 1 187 165 20 PHE HE1 H 7.22 0.02 1 188 165 20 PHE HE2 H 7.22 0.02 1 189 165 20 PHE HZ H 7.01 0.02 1 190 165 20 PHE CA C 59.2 0.2 1 191 165 20 PHE CB C 38.8 0.2 1 192 165 20 PHE N N 118.7 0.2 1 193 166 21 LEU H H 8.48 0.02 1 194 166 21 LEU HA H 4.17 0.02 1 195 166 21 LEU HB2 H 1.59 0.02 2 196 166 21 LEU HB3 H 1.89 0.02 2 197 166 21 LEU HD1 H 0.88 0.02 2 198 166 21 LEU HD2 H 0.96 0.02 2 199 166 21 LEU CA C 57.8 0.2 1 200 166 21 LEU CB C 37.1 0.2 1 201 166 21 LEU N N 114.4 0.2 1 202 167 22 PRO HA H 4.15 0.02 1 203 167 22 PRO HB2 H 1.87 0.02 2 204 167 22 PRO HB3 H 2.17 0.02 2 205 167 22 PRO HG2 H 1.89 0.02 2 206 167 22 PRO HG3 H 2.40 0.02 2 207 167 22 PRO HD2 H 3.53 0.02 2 208 167 22 PRO HD3 H 3.62 0.02 2 209 167 22 PRO CA C 64.7 0.2 1 210 167 22 PRO CB C 28.9 0.2 1 211 167 22 PRO CG C 27.0 0.2 1 212 167 22 PRO CD C 48.4 0.2 1 213 168 23 SER H H 7.33 0.02 1 214 168 23 SER HA H 4.14 0.02 1 215 168 23 SER HB2 H 3.71 0.02 2 216 168 23 SER HB3 H 4.08 0.02 2 217 168 23 SER CA C 61.7 0.2 1 218 168 23 SER CB C 60.8 0.2 1 219 168 23 SER N N 110.2 0.2 1 220 169 24 LEU H H 7.90 0.02 1 221 169 24 LEU HA H 4.89 0.02 1 222 169 24 LEU HB2 H 1.35 0.02 2 223 169 24 LEU HB3 H 1.83 0.02 2 224 169 24 LEU HG H 1.71 0.02 1 225 169 24 LEU HD1 H 0.81 0.02 2 226 169 24 LEU HD2 H 0.88 0.02 2 227 169 24 LEU CA C 53.7 0.2 1 228 169 24 LEU CB C 40.6 0.2 1 229 169 24 LEU N N 118.0 0.2 1 230 170 25 LEU H H 8.30 0.02 1 231 170 25 LEU HA H 4.13 0.02 1 232 170 25 LEU HB2 H 1.75 0.02 1 233 170 25 LEU HB3 H 1.75 0.02 1 234 170 25 LEU CA C 56.4 0.2 1 235 170 25 LEU N N 120.6 0.2 1 236 171 26 LEU H H 7.96 0.02 1 237 171 26 LEU HA H 4.05 0.02 1 238 171 26 LEU HB2 H 1.78 0.02 1 239 171 26 LEU HB3 H 1.78 0.02 1 240 171 26 LEU HD1 H 0.80 0.02 2 241 171 26 LEU HD2 H 0.92 0.02 2 242 171 26 LEU CA C 56.5 0.2 1 243 171 26 LEU CB C 39.5 0.2 1 244 171 26 LEU N N 115.5 0.2 1 245 172 27 SER H H 9.14 0.02 1 246 172 27 SER HA H 4.18 0.02 1 247 172 27 SER HB2 H 3.94 0.02 2 248 172 27 SER HB3 H 3.79 0.02 2 249 172 27 SER CA C 60.5 0.2 1 250 172 27 SER CB C 58.7 0.2 1 251 172 27 SER N N 114.2 0.2 1 252 173 28 HIS H H 7.74 0.02 1 253 173 28 HIS HA H 4.14 0.02 1 254 173 28 HIS HB2 H 2.77 0.02 2 255 173 28 HIS HB3 H 2.98 0.02 2 256 173 28 HIS HD2 H 6.21 0.02 1 257 173 28 HIS HE1 H 6.88 0.02 1 258 173 28 HIS CA C 61.0 0.2 1 259 173 28 HIS CB C 26.3 0.2 1 260 173 28 HIS CD2 C 125.2 0.2 1 261 173 28 HIS CE1 C 134.2 0.2 1 262 173 28 HIS N N 117.4 0.2 1 263 174 29 LEU H H 8.26 0.02 1 264 174 29 LEU HA H 4.13 0.02 1 265 174 29 LEU HB2 H 1.57 0.02 2 266 174 29 LEU HB3 H 2.02 0.02 2 267 174 29 LEU HG H 1.91 0.02 1 268 174 29 LEU HD1 H 0.83 0.02 2 269 174 29 LEU CA C 56.6 0.2 1 270 174 29 LEU CB C 39.9 0.2 1 271 174 29 LEU CG C 25.7 0.2 1 272 174 29 LEU CD1 C 22.4 0.2 1 273 174 29 LEU N N 118.6 0.2 1 274 175 30 LEU H H 8.57 0.02 1 275 175 30 LEU HA H 3.98 0.02 1 276 175 30 LEU HB2 H 1.51 0.02 2 277 175 30 LEU HB3 H 1.93 0.02 2 278 175 30 LEU HD1 H 0.81 0.02 2 279 175 30 LEU HD2 H 0.98 0.02 2 280 175 30 LEU CA C 56.3 0.2 1 281 175 30 LEU CB C 40.2 0.2 1 282 175 30 LEU N N 116.5 0.2 1 283 176 31 ALA H H 7.91 0.02 1 284 176 31 ALA HA H 4.00 0.02 1 285 176 31 ALA HB H 1.78 0.02 1 286 176 31 ALA CA C 54.0 0.2 1 287 176 31 ALA CB C 16.6 0.2 1 288 176 31 ALA N N 119.0 0.2 1 289 177 32 ILE H H 8.24 0.02 1 290 177 32 ILE HA H 3.94 0.02 1 291 177 32 ILE HB H 2.07 0.02 1 292 177 32 ILE HG12 H 1.27 0.02 2 293 177 32 ILE HG13 H 2.21 0.02 2 294 177 32 ILE HG2 H 0.85 0.02 1 295 177 32 ILE HD1 H 0.86 0.02 1 296 177 32 ILE CA C 63.6 0.2 1 297 177 32 ILE CB C 36.2 0.2 1 298 177 32 ILE CG1 C 27.4 0.2 1 299 177 32 ILE CG2 C 15.2 0.2 1 300 177 32 ILE CD1 C 11.9 0.2 1 301 177 32 ILE N N 116.0 0.2 1 302 178 33 GLY H H 8.59 0.02 1 303 178 33 GLY HA2 H 3.64 0.02 2 304 178 33 GLY HA3 H 3.98 0.02 2 305 178 33 GLY CA C 45.9 0.2 1 306 178 33 GLY N N 104.9 0.2 1 307 179 34 LEU H H 8.79 0.02 1 308 179 34 LEU HA H 4.13 0.02 1 309 179 34 LEU HB2 H 1.67 0.02 2 310 179 34 LEU HB3 H 2.02 0.02 2 311 179 34 LEU HG H 1.74 0.02 1 312 179 34 LEU HD1 H 0.87 0.02 2 313 179 34 LEU CA C 56.0 0.2 1 314 179 34 LEU CB C 40.1 0.2 1 315 179 34 LEU N N 120.0 0.2 1 316 180 35 GLY H H 8.51 0.02 1 317 180 35 GLY HA2 H 3.81 0.02 2 318 180 35 GLY HA3 H 4.54 0.02 2 319 180 35 GLY CA C 46.5 0.2 1 320 180 35 GLY N N 103.8 0.2 1 321 181 36 ILE H H 8.77 0.02 1 322 181 36 ILE HA H 3.66 0.02 1 323 181 36 ILE HB H 2.14 0.02 1 324 181 36 ILE HG12 H 1.86 0.02 2 325 181 36 ILE HG2 H 0.86 0.02 1 326 181 36 ILE HD1 H 1.04 0.02 1 327 181 36 ILE CA C 64.1 0.2 1 328 181 36 ILE CB C 36.0 0.2 1 329 181 36 ILE CG2 C 15.3 0.2 1 330 181 36 ILE N N 121.7 0.2 1 331 182 37 TYR H H 7.99 0.02 1 332 182 37 TYR HA H 4.02 0.02 1 333 182 37 TYR HB2 H 3.06 0.02 2 334 182 37 TYR HB3 H 3.48 0.02 2 335 182 37 TYR HD1 H 7.03 0.02 1 336 182 37 TYR HD2 H 7.03 0.02 1 337 182 37 TYR HE1 H 6.78 0.02 1 338 182 37 TYR HE2 H 6.78 0.02 1 339 182 37 TYR CA C 60.5 0.2 1 340 182 37 TYR CB C 36.7 0.2 1 341 182 37 TYR N N 117.2 0.2 1 342 183 38 ILE H H 8.35 0.02 1 343 183 38 ILE HA H 3.47 0.02 1 344 183 38 ILE HB H 2.09 0.02 1 345 183 38 ILE HG12 H 1.11 0.02 2 346 183 38 ILE HG13 H 2.17 0.02 2 347 183 38 ILE HG2 H 0.86 0.02 1 348 183 38 ILE HD1 H 0.88 0.02 1 349 183 38 ILE CA C 63.7 0.2 1 350 183 38 ILE CB C 36.3 0.2 1 351 183 38 ILE CG1 C 27.3 0.2 1 352 183 38 ILE CG2 C 15.3 0.2 1 353 183 38 ILE CD1 C 12.5 0.2 1 354 183 38 ILE N N 116.8 0.2 1 355 184 39 GLY H H 9.32 0.02 1 356 184 39 GLY HA2 H 3.71 0.02 2 357 184 39 GLY HA3 H 4.04 0.02 2 358 184 39 GLY CA C 46.1 0.2 1 359 184 39 GLY N N 104.0 0.2 1 360 185 40 ARG H H 8.21 0.02 1 361 185 40 ARG HA H 4.05 0.02 1 362 185 40 ARG HB2 H 1.82 0.02 1 363 185 40 ARG HB3 H 1.82 0.02 1 364 185 40 ARG HG2 H 1.71 0.02 1 365 185 40 ARG HG3 H 1.71 0.02 1 366 185 40 ARG HD2 H 3.11 0.02 2 367 185 40 ARG HD3 H 3.18 0.02 2 368 185 40 ARG HE H 7.50 0.02 1 369 185 40 ARG CA C 56.2 0.2 1 370 185 40 ARG CB C 28.1 0.2 1 371 185 40 ARG CG C 25.5 0.2 1 372 185 40 ARG CD C 41.5 0.2 1 373 185 40 ARG N N 116.7 0.2 1 374 185 40 ARG NE N 84.3 0.2 1 375 186 41 ARG H H 7.76 0.02 1 376 186 41 ARG HA H 4.22 0.02 1 377 186 41 ARG HB2 H 1.67 0.02 2 378 186 41 ARG HB3 H 1.82 0.02 2 379 186 41 ARG HG2 H 1.43 0.02 1 380 186 41 ARG HG3 H 1.43 0.02 1 381 186 41 ARG HD2 H 2.93 0.02 1 382 186 41 ARG HD3 H 2.93 0.02 1 383 186 41 ARG HE H 7.37 0.02 1 384 186 41 ARG CA C 54.7 0.2 1 385 186 41 ARG CG C 25.1 0.2 1 386 186 41 ARG CD C 40.4 0.2 1 387 186 41 ARG N N 116.0 0.2 1 388 186 41 ARG NE N 84.5 0.2 1 389 187 42 LEU H H 7.74 0.02 1 390 187 42 LEU HA H 4.36 0.02 1 391 187 42 LEU HB2 H 1.66 0.02 2 392 187 42 LEU HB3 H 1.86 0.02 2 393 187 42 LEU HD1 H 0.87 0.02 2 394 187 42 LEU HD2 H 0.87 0.02 2 395 187 42 LEU CA C 53.7 0.2 1 396 187 42 LEU CB C 40.4 0.2 1 397 187 42 LEU CD1 C 24.1 0.2 1 398 187 42 LEU N N 116.6 0.2 1 399 188 43 THR H H 7.69 0.02 1 400 188 43 THR HA H 4.46 0.02 1 401 188 43 THR HB H 4.35 0.02 1 402 188 43 THR HG2 H 1.28 0.02 1 403 188 43 THR CA C 60.3 0.2 1 404 188 43 THR CB C 68.0 0.2 1 405 188 43 THR CG2 C 19.8 0.2 1 406 188 43 THR N N 110.1 0.2 1 407 189 44 THR H H 7.96 0.02 1 408 189 44 THR HA H 4.46 0.02 1 409 189 44 THR HB H 4.32 0.02 1 410 189 44 THR HG2 H 1.24 0.02 1 411 189 44 THR CA C 59.9 0.2 1 412 189 44 THR CG2 C 19.5 0.2 1 413 189 44 THR N N 113.0 0.2 1 414 190 45 SER H H 7.92 0.02 1 415 190 45 SER HA H 4.32 0.02 1 416 190 45 SER HB2 H 3.90 0.02 1 417 190 45 SER HB3 H 3.90 0.02 1 418 190 45 SER CA C 58.2 0.2 1 419 190 45 SER CB C 63.0 0.2 1 420 190 45 SER N N 121.1 0.2 1 stop_ save_ save_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $n_labelled stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type N15 _T1_value_units s _Mol_system_component_name 'monomer 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 THR N 0.948 0.086 2 4 SER N 0.841 0.064 3 5 VAL N 0.791 0.035 4 6 MET N 0.744 0.024 5 7 LYS N 0.691 0.032 6 8 LYS N 0.711 0.035 7 9 GLY N 0.691 0.037 8 10 GLY N 0.676 0.030 9 11 ILE N 0.730 0.009 10 12 PHE N 0.692 0.008 11 14 ALA N 0.908 0.026 12 15 GLU N 0.999 0.019 13 16 PHE N 0.999 0.017 14 17 LEU N 1.121 0.015 15 19 VAL N 1.126 0.019 16 20 PHE N 1.110 0.037 17 21 LEU N 1.325 0.027 18 23 SER N 1.416 0.033 19 24 LEU N 1.383 0.036 20 26 LEU N 1.384 0.064 21 27 SER N 1.480 0.061 22 28 HIS N 1.309 0.052 23 29 LEU N 1.501 0.057 24 30 LEU N 1.409 0.030 25 31 ALA N 1.439 0.052 26 32 ILE N 1.504 0.036 27 33 GLY N 1.447 0.031 28 34 LEU N 1.369 0.033 29 35 GLY N 1.450 0.025 30 36 ILE N 1.373 0.040 31 37 TYR N 1.379 0.030 32 39 GLY N 1.391 0.043 33 40 ARG N 1.247 0.023 34 41 ARG N 1.297 0.023 35 42 LEU N 1.125 0.020 36 43 THR N 0.757 0.011 37 44 THR N 0.700 0.016 38 45 SER N 0.862 0.008 stop_ save_ save_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $n_labelled stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type N15 _T2_value_units s _Mol_system_component_name 'monomer 1' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 THR N 0.570 0.012 . . 2 4 SER N 0.464 0.007 . . 3 5 VAL N 0.386 0.003 . . 4 6 MET N 0.316 0.005 . . 5 7 LYS N 0.302 0.004 . . 6 8 LYS N 0.269 0.007 . . 7 9 GLY N 0.267 0.003 . . 8 10 GLY N 0.236 0.003 . . 9 11 ILE N 0.118 0.001 . . 10 12 PHE N 0.102 0.001 . . 11 14 ALA N 0.059 0.001 . . 12 15 GLU N 0.053 0.001 . . 13 16 PHE N 0.056 0.001 . . 14 17 LEU N 0.047 0.001 . . 15 19 VAL N 0.045 0.002 . . 16 20 PHE N 0.039 0.003 . . 17 21 LEU N 0.038 0.002 . . 18 23 SER N 0.043 0.002 . . 19 24 LEU N 0.035 0.002 . . 20 26 LEU N 0.040 0.002 . . 21 27 SER N 0.038 0.004 . . 22 28 HIS N 0.043 0.005 . . 23 29 LEU N 0.038 0.002 . . 24 30 LEU N 0.042 0.001 . . 25 31 ALA N 0.039 0.002 . . 26 32 ILE N 0.037 0.002 . . 27 33 GLY N 0.040 0.001 . . 28 34 LEU N 0.038 0.001 . . 29 35 GLY N 0.042 0.002 . . 30 36 ILE N 0.040 0.002 . . 31 37 TYR N 0.040 0.002 . . 32 39 GLY N 0.041 0.001 . . 33 40 ARG N 0.042 0.001 . . 34 41 ARG N 0.043 0.001 . . 35 42 LEU N 0.051 0.001 . . 36 43 THR N 0.100 0.001 . . 37 44 THR N 0.174 0.001 . . 38 45 SER N 0.422 0.003 . . stop_ save_ save_heteronucl_NOE_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $n_labelled stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'monomer 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type N15 _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 THR -1.035 -0.015 4 SER -0.797 -0.010 5 VAL -0.454 -0.006 6 MET -0.429 -0.008 7 LYS -0.331 -0.008 8 LYS -0.090 -0.006 9 GLY -0.063 -0.007 10 GLY 0.055 0.006 11 ILE 0.329 0.009 12 PHE 0.394 0.010 14 ALA 0.592 0.020 15 GLU 0.555 0.017 16 PHE 0.560 0.021 17 LEU 0.621 0.020 19 VAL 0.648 0.040 20 PHE 0.656 0.057 21 LEU 0.635 0.038 23 SER 0.665 0.032 24 LEU 0.730 0.056 26 LEU 0.851 0.056 27 SER 0.772 0.069 28 HIS 0.824 0.054 29 LEU 0.789 0.036 30 LEU 0.736 0.035 31 ALA 0.825 0.047 32 ILE 0.820 0.044 33 GLY 0.778 0.038 34 LEU 0.680 0.029 35 GLY 0.762 0.036 36 ILE 0.713 0.043 37 TYR 0.792 0.035 39 GLY 0.749 0.040 40 ARG 0.678 0.022 41 ARG 0.704 0.029 42 LEU 0.603 0.025 43 THR 0.350 0.010 44 THR 0.137 0.006 45 SER -0.348 -0.004 stop_ save_ save_H_exch_list_1 _Saveframe_category H_exchange_rates _Details 'half-exchange times' loop_ _Sample_label $n_labelled stop_ _Sample_conditions_label $conditions_1 _H_exchange_rate_units min _Mol_system_component_name 'monomer 1' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_rate_value _H_exchange_rate_min_value _H_exchange_rate_max_value _H_exchange_rate_value_error 1 ARG H . 30 . . 2 ASN H . 30 . . 3 THR H . 30 . . 4 SER H . 30 . . 5 VAL H . 30 . . 6 MET H . 30 . . 7 LYS H . 30 . . 8 LYS H . 30 . . 9 GLY H . 30 . . 10 GLY H . 30 . . 11 ILE H . 30 . . 12 PHE H . 30 . . 13 SER H . 30 . . 14 ALA H . 30 . . 15 GLU H . 30 . . 16 PHE H . 30 . . 17 LEU H . 30 . . 18 LYS H . 30 . . 19 VAL H . 30 . . 20 PHE H . 30 . . 21 LEU H . 30 . . 23 SER H . 30 . . 24 LEU H . 30 . . 25 LEU H . 30 . . 26 LEU H 113 . . . 27 SER H 445 . . . 28 HIS H 46 . . . 29 LEU H 12780 . . . 30 LEU H 48000 . . . 31 ALA H 18360 . . . 32 ILE H 70000 . . . 33 GLY H 15600 . . . 34 LEU H 70000 . . . 35 GLY H 14580 . . . 36 ILE H 12480 . . . 37 TYR H 13020 . . . 38 ILE H 18180 . . . 39 GLY H 574 . . . 40 ARG H . 30 . . 41 ARG H . 30 . . 42 LEU H . 30 . . 43 THR H . 30 . . 44 THR H . 30 . . 45 SER H . 30 . . stop_ save_