data_7057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignment for hbSBD ; _BMRB_accession_number 7057 _BMRB_flat_file_name bmr7057.str _Entry_type original _Submission_date 2006-04-08 _Accession_date 2006-04-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'hbSBD is the subunit binding domain from E2 fragment of Human branched-chain a-ketoacid dehydrogenase complex' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lin Yi-Jan YJL . 2 Chang Chi-Fon CFC . 3 Chuang 'David T.' DTC . 4 Huang Tai-huang THT . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 243 "13C chemical shifts" 154 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-27 original author . stop_ _Original_release_date 2008-10-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the subunit binding domain and dynamics of the di-domain region from the core of human branched chain alpha-ketoacid dehydrogenase complex. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16861235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang Chi-Fon . . 2 Chou Hui-Ting . . 3 Lin Yi-Jan . . 4 Lee Shin-Jye . . 5 Chuang 'Jacinta L.' . . 6 Chuang 'David T.' . . 7 Huang Tai-huang . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28345 _Page_last 28353 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hbSBD monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hbSBD monomer' $hbSBD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hbSBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hbSBD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GEIKGRKTLATPAVRRLAME NNIKLSEVVGSGKDGRILKE DILNYLEKQTLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 ILE 4 LYS 5 GLY 6 ARG 7 LYS 8 THR 9 LEU 10 ALA 11 THR 12 PRO 13 ALA 14 VAL 15 ARG 16 ARG 17 LEU 18 ALA 19 MET 20 GLU 21 ASN 22 ASN 23 ILE 24 LYS 25 LEU 26 SER 27 GLU 28 VAL 29 VAL 30 GLY 31 SER 32 GLY 33 LYS 34 ASP 35 GLY 36 ARG 37 ILE 38 LEU 39 LYS 40 GLU 41 ASP 42 ILE 43 LEU 44 ASN 45 TYR 46 LEU 47 GLU 48 LYS 49 GLN 50 THR 51 LEU 52 GLU 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 11240 "e3_binding domain" 94.23 70 100.00 100.00 3.80e-25 PDB 1ZWV "Solution Structure Of The Subunit Binding Domain (Hbsbd) Of The Human Mitochondrial Branched-Chain Alpha-Ketoacid Dehydrogenase" 100.00 58 100.00 100.00 1.42e-27 PDB 2COO "Solution Structure Of The E3_binding Domain Of Dihydrolipoamide Branched Chaintransacylase" 94.23 70 100.00 100.00 3.80e-25 PDB 3RNM "The Crystal Structure Of The Subunit Binding Of Human Dihydrolipoamide Transacylase (E2b) Bound To Human Dihydrolipoamide Dehyd" 100.00 58 98.08 98.08 1.10e-26 DBJ BAF62349 "dihydrolipoamide branched chain transacylase E2 [Pan troglodytes verus]" 94.23 524 100.00 100.00 1.81e-22 DBJ BAG36008 "unnamed protein product [Homo sapiens]" 94.23 482 100.00 100.00 8.50e-23 DBJ BAG64869 "unnamed protein product [Homo sapiens]" 61.54 301 100.00 100.00 1.53e-11 EMBL CAA47285 "transacylase [Homo sapiens]" 94.23 482 100.00 100.00 8.50e-23 EMBL CAH91978 "hypothetical protein [Pongo abelii]" 94.23 524 100.00 100.00 2.77e-22 GB AAA35589 "branched chain acyltransferase precursor [Homo sapiens]" 94.23 477 100.00 100.00 7.84e-23 GB AAA59200 "alpha-keto acid dehydrogenase precursor [Homo sapiens]" 94.23 315 100.00 100.00 1.40e-23 GB AAA64512 "dihydrolipoyl transacylase [Homo sapiens]" 94.23 477 100.00 100.00 6.45e-23 GB AAH16675 "Dihydrolipoamide branched chain transacylase E2 [Homo sapiens]" 94.23 482 100.00 100.00 8.50e-23 GB AAP36036 "dihydrolipoamide branched chain transacylase (E2 component of branched chain keto acid dehydrogenase complex; maple syrup urine" 94.23 482 100.00 100.00 8.50e-23 REF NP_001127490 "lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial [Pongo abelii]" 94.23 524 100.00 100.00 2.77e-22 REF NP_001136231 "lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial [Pan troglodytes]" 94.23 524 100.00 100.00 1.81e-22 REF NP_001248206 "lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial [Macaca mulatta]" 94.23 482 100.00 100.00 8.50e-23 REF NP_001909 "lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial precursor [Homo sapi" 94.23 482 100.00 100.00 8.50e-23 REF XP_001488662 "PREDICTED: lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial [Equus ca" 94.23 482 97.96 100.00 4.56e-22 SP P11182 "RecName: Full=Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial; AltNa" 94.23 482 100.00 100.00 8.50e-23 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hbSBD 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 $hbSBD 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hbSBD 1 mM . . '[U-13C; U-15N]' 'phosphate buffer' . mM 1 2 . NaCl 100 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_600MHz_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_1 save_ save_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_1 save_ save_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '1-2mM in 50mM phosphate buffer at pH7.5, 100mM NaCl' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 0.1 mM pH 7.5 0.1 pH temperature 295 0.1 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'hbSBD monomer' _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 3 3 ILE HA H 4.157 0.04 1 2 3 3 ILE HB H 1.854 0.04 1 3 3 3 ILE HG12 H 1.175 0.04 1 4 3 3 ILE HG13 H 1.484 0.04 1 5 3 3 ILE HG2 H 0.87 0.04 2 6 3 3 ILE HD1 H 0.829 0.04 2 7 3 3 ILE C C 176.2 0.4 1 8 3 3 ILE CA C 60.6 0.4 1 9 3 3 ILE CB C 38.1 0.4 1 10 3 3 ILE CG1 C 26.311 0.4 1 11 3 3 ILE CG2 C 16.47 0.4 1 12 3 3 ILE CD1 C 11.697 0.4 1 13 4 4 LYS HA H 4.368 0.04 1 14 4 4 LYS HB2 H 1.796 0.04 1 15 4 4 LYS HB3 H 1.796 0.04 1 16 4 4 LYS C C 175.6 0.4 1 17 4 4 LYS CA C 55.812 0.4 1 18 4 4 LYS CB C 32.666 0.4 1 19 5 5 GLY H H 8.027 0.04 1 20 5 5 GLY HA2 H 3.924 0.04 1 21 5 5 GLY HA3 H 3.924 0.04 1 22 5 5 GLY C C 178.6 0.4 1 23 5 5 GLY CA C 44.972 0.4 1 24 5 5 GLY N N 116.352 0.4 1 25 6 6 ARG H H 8.168 0.04 1 26 6 6 ARG C C 179 0.4 1 27 6 6 ARG CA C 55.6 0.4 1 28 6 6 ARG CB C 30.6 0.4 1 29 6 6 ARG N N 120.35 0.4 1 30 8 8 THR HA H 4.111 0.04 1 31 8 8 THR HB H 3.93 0.04 1 32 8 8 THR HG2 H 1.048 0.04 1 33 8 8 THR C C 173.6 0.4 1 34 8 8 THR CA C 61.965 0.4 1 35 8 8 THR CB C 69.876 0.4 1 36 9 9 LEU H H 8.822 0.04 1 37 9 9 LEU HA H 4.555 0.04 1 38 9 9 LEU HB2 H 1.422 0.04 1 39 9 9 LEU HB3 H 1.422 0.04 1 40 9 9 LEU HG H 1.387 0.04 1 41 9 9 LEU HD1 H 0.814 0.04 2 42 9 9 LEU HD2 H 0.884 0.04 2 43 9 9 LEU C C 173.6 0.4 1 44 9 9 LEU CA C 53.468 0.4 1 45 9 9 LEU CB C 42.921 0.4 1 46 9 9 LEU N N 128.561 0.4 1 47 10 10 ALA H H 8.156 0.04 1 48 10 10 ALA HA H 4.789 0.04 1 49 10 10 ALA HB H 1.259 0.04 1 50 10 10 ALA C C 176.2 0.4 1 51 10 10 ALA CA C 51.124 0.4 1 52 10 10 ALA CB C 21.239 0.4 1 53 10 10 ALA N N 123.56 0.4 1 54 11 11 THR H H 8.705 0.04 1 55 11 11 THR HA H 4.625 0.04 1 56 11 11 THR HG2 H 1.422 0.04 1 57 11 11 THR C C 173.4 0.4 1 58 11 11 THR CA C 60.1 0.4 1 59 11 11 THR CB C 67.9 0.4 1 60 11 11 THR N N 114.809 0.4 1 61 12 12 PRO CA C 65.505 0.4 1 62 12 12 PRO CB C 30.999 0.4 1 63 12 12 PRO CG C 27.194 0.4 1 64 12 12 PRO CD C 49.742 0.4 1 65 13 13 ALA HA H 4.111 0.04 1 66 13 13 ALA HB H 1.469 0.04 1 67 13 13 ALA C C 180.9 0.4 1 68 13 13 ALA CA C 54.347 0.4 1 69 13 13 ALA CB C 18.309 0.4 1 70 14 14 VAL H H 7.606 0.04 1 71 14 14 VAL HA H 3.503 0.04 1 72 14 14 VAL HB H 2.147 0.04 1 73 14 14 VAL HG1 H 0.768 0.04 2 74 14 14 VAL HG2 H 1.025 0.04 2 75 14 14 VAL C C 177.1 0.4 1 76 14 14 VAL CA C 66.946 0.4 1 77 14 14 VAL CB C 31.201 0.4 1 78 14 14 VAL N N 121.998 0.4 1 79 15 15 ARG H H 8.483 0.04 1 80 15 15 ARG HA H 3.83 0.04 1 81 15 15 ARG HB2 H 1.469 0.04 1 82 15 15 ARG HB3 H 1.82 0.04 1 83 15 15 ARG HD2 H 3.23 0.04 1 84 15 15 ARG HD3 H 3.23 0.04 1 85 15 15 ARG C C 179.2 0.4 1 86 15 15 ARG CA C 59.914 0.4 1 87 15 15 ARG CB C 29.15 0.4 1 88 15 15 ARG N N 119.185 0.4 1 89 16 16 ARG H H 8.448 0.04 1 90 16 16 ARG HA H 4.111 0.04 1 91 16 16 ARG HB2 H 1.89 0.04 1 92 16 16 ARG HB3 H 1.89 0.04 1 93 16 16 ARG HG2 H 1.61 0.04 1 94 16 16 ARG HG3 H 1.61 0.04 1 95 16 16 ARG HD2 H 3.222 0.04 1 96 16 16 ARG HD3 H 3.222 0.04 1 97 16 16 ARG C C 177.3 0.4 1 98 16 16 ARG CA C 58.742 0.4 1 99 16 16 ARG CB C 29.736 0.4 1 100 16 16 ARG N N 120.122 0.4 1 101 17 17 LEU H H 7.548 0.04 1 102 17 17 LEU HA H 4.181 0.04 1 103 17 17 LEU HB2 H 1.679 0.04 1 104 17 17 LEU HB3 H 1.89 0.04 1 105 17 17 LEU HD1 H 0.908 0.04 2 106 17 17 LEU C C 179.4 0.4 1 107 17 17 LEU CA C 57.277 0.4 1 108 17 17 LEU CB C 42.042 0.4 1 109 17 17 LEU N N 120.748 0.4 1 110 18 18 ALA H H 8.226 0.04 1 111 18 18 ALA HA H 3.877 0.04 1 112 18 18 ALA HB H 1.422 0.04 1 113 18 18 ALA C C 179 0.4 1 114 18 18 ALA CA C 54.64 0.4 1 115 18 18 ALA CB C 17.43 0.4 1 116 18 18 ALA N N 120.435 0.4 1 117 19 19 MET H H 8.132 0.04 1 118 19 19 MET HA H 4.204 0.04 1 119 19 19 MET HB2 H 2.264 0.04 1 120 19 19 MET HB3 H 2.264 0.04 1 121 19 19 MET HG2 H 2.614 0.04 1 122 19 19 MET HG3 H 2.731 0.04 1 123 19 19 MET C C 180.5 0.4 1 124 19 19 MET CA C 58.449 0.4 1 125 19 19 MET CB C 32.08 0.4 1 126 19 19 MET CG C 31.494 0.4 1 127 19 19 MET N N 118.56 0.4 1 128 20 20 GLU H H 8.764 0.04 1 129 20 20 GLU HA H 4.041 0.04 1 130 20 20 GLU HB2 H 2.17 0.04 1 131 20 20 GLU HB3 H 2.17 0.04 1 132 20 20 GLU HG2 H 2.474 0.04 1 133 20 20 GLU HG3 H 2.474 0.04 1 134 20 20 GLU C C 176.8 0.4 1 135 20 20 GLU CA C 58.742 0.4 1 136 20 20 GLU CB C 29.4 0.4 1 137 20 20 GLU N N 119.497 0.4 1 138 21 21 ASN H H 7.244 0.04 1 139 21 21 ASN HA H 4.812 0.04 1 140 21 21 ASN HB2 H 2.334 0.04 1 141 21 21 ASN HB3 H 2.965 0.04 1 142 21 21 ASN HD21 H 7.501 0.04 1 143 21 21 ASN HD22 H 7.747 0.04 1 144 21 21 ASN C C 172.514 0.4 1 145 21 21 ASN CA C 53.468 0.4 1 146 21 21 ASN CB C 40.87 0.4 1 147 21 21 ASN CG C 177.5 0.4 1 148 21 21 ASN N N 113.872 0.4 1 149 21 21 ASN ND2 N 115.278 0.4 1 150 22 22 ASN H H 7.98 0.04 1 151 22 22 ASN HA H 4.368 0.04 1 152 22 22 ASN HB2 H 2.755 0.04 1 153 22 22 ASN HB3 H 3.082 0.04 1 154 22 22 ASN HD21 H 6.846 0.04 1 155 22 22 ASN HD22 H 7.63 0.04 1 156 22 22 ASN C C 173.6 0.4 1 157 22 22 ASN CA C 54.347 0.4 1 158 22 22 ASN CB C 37.061 0.4 1 159 22 22 ASN CG C 178.271 0.4 1 160 22 22 ASN N N 115.747 0.4 1 161 22 22 ASN ND2 N 112.934 0.4 1 162 23 23 ILE H H 8.097 0.04 1 163 23 23 ILE HA H 4.181 0.04 1 164 23 23 ILE HB H 1.492 0.04 1 165 23 23 ILE HG12 H 1.025 0.04 1 166 23 23 ILE HG13 H 1.42 0.04 1 167 23 23 ILE HG2 H 0.417 0.04 2 168 23 23 ILE HD1 H 0.768 0.04 2 169 23 23 ILE C C 175.3 0.4 1 170 23 23 ILE CA C 59.328 0.4 1 171 23 23 ILE CB C 39.991 0.4 1 172 23 23 ILE CG2 C 17.137 0.4 1 173 23 23 ILE CD1 C 14.5 0.4 1 174 23 23 ILE N N 117.31 0.4 1 175 24 24 LYS H H 8.67 0.04 1 176 24 24 LYS HA H 4.251 0.04 1 177 24 24 LYS HB2 H 1.656 0.04 1 178 24 24 LYS HB3 H 1.656 0.04 1 179 24 24 LYS HG2 H 1.399 0.04 1 180 24 24 LYS HG3 H 1.399 0.04 1 181 24 24 LYS HD2 H 1.796 0.04 1 182 24 24 LYS HD3 H 1.796 0.04 1 183 24 24 LYS HE2 H 2.944 0.04 1 184 24 24 LYS HE3 H 2.944 0.04 1 185 24 24 LYS C C 176.6 0.4 1 186 24 24 LYS CA C 55 0.4 1 187 24 24 LYS CB C 31.9 0.4 1 188 24 24 LYS N N 127.623 0.4 1 189 25 25 LEU H H 8.448 0.04 1 190 25 25 LEU HA H 3.667 0.04 1 191 25 25 LEU HB2 H 1.422 0.04 1 192 25 25 LEU HB3 H 1.656 0.04 1 193 25 25 LEU HD1 H 0.651 0.04 2 194 25 25 LEU HD2 H 0.768 0.04 2 195 25 25 LEU C C 177.5 0.4 1 196 25 25 LEU CA C 57.277 0.4 1 197 25 25 LEU CB C 41.163 0.4 1 198 25 25 LEU N N 126.373 0.4 1 199 26 26 SER H H 7.969 0.04 1 200 26 26 SER HA H 4.017 0.04 1 201 26 26 SER HB2 H 3.784 0.04 1 202 26 26 SER HB3 H 3.784 0.04 1 203 26 26 SER C C 175.3 0.4 1 204 26 26 SER CA C 59.621 0.4 1 205 26 26 SER CB C 62.258 0.4 1 206 26 26 SER N N 109.184 0.4 1 207 27 27 GLU H H 7.723 0.04 1 208 27 27 GLU HA H 4.251 0.04 1 209 27 27 GLU HB2 H 1.937 0.04 1 210 27 27 GLU HB3 H 2.287 0.04 1 211 27 27 GLU HG2 H 2.275 0.04 1 212 27 27 GLU C C 175.1 0.4 1 213 27 27 GLU CA C 56 0.4 1 214 27 27 GLU CB C 30.029 0.4 1 215 27 27 GLU N N 119.497 0.4 1 216 28 28 VAL H H 7.314 0.04 1 217 28 28 VAL HA H 3.83 0.04 1 218 28 28 VAL HB H 1.913 0.04 1 219 28 28 VAL HG1 H 0.323 0.04 2 220 28 28 VAL HG2 H 0.627 0.04 2 221 28 28 VAL C C 174.1 0.4 1 222 28 28 VAL CA C 61.086 0.4 1 223 28 28 VAL CB C 32.666 0.4 1 224 28 28 VAL N N 119.497 0.4 1 225 29 29 VAL H H 8.53 0.04 1 226 29 29 VAL HA H 3.83 0.04 1 227 29 29 VAL HB H 1.96 0.04 1 228 29 29 VAL HG1 H 0.873 0.04 2 229 29 29 VAL HG2 H 0.931 0.04 2 230 29 29 VAL C C 175.8 0.4 1 231 29 29 VAL CA C 61.965 0.4 1 232 29 29 VAL CB C 31.787 0.4 1 233 29 29 VAL N N 127.311 0.4 1 234 30 30 GLY H H 8.647 0.04 1 235 30 30 GLY HA2 H 3.363 0.04 1 236 30 30 GLY HA3 H 4.275 0.04 1 237 30 30 GLY C C 174.5 0.4 1 238 30 30 GLY CA C 45.558 0.4 1 239 30 30 GLY N N 116.06 0.4 1 240 31 31 SER H H 10.178 0.04 1 241 31 31 SER HA H 4.602 0.04 1 242 31 31 SER HB2 H 3.784 0.04 1 243 31 31 SER HB3 H 4.088 0.04 1 244 31 31 SER C C 176.2 0.4 1 245 31 31 SER CA C 57.863 0.4 1 246 31 31 SER CB C 63.723 0.4 1 247 31 31 SER N N 120.435 0.4 1 248 32 32 GLY H H 8.997 0.04 1 249 32 32 GLY HA2 H 3.526 0.04 1 250 32 32 GLY HA3 H 4.368 0.04 1 251 32 32 GLY C C 173.2 0.4 1 252 32 32 GLY CA C 44.093 0.4 1 253 32 32 GLY N N 111.371 0.4 1 254 34 34 ASP HA H 4.321 0.04 1 255 34 34 ASP HB2 H 2.755 0.04 1 256 34 34 ASP HB3 H 2.872 0.04 1 257 34 34 ASP C C 174.5 0.4 1 258 34 34 ASP CA C 55.519 0.4 1 259 34 34 ASP CB C 39.112 0.4 1 260 35 35 GLY H H 7.875 0.04 1 261 35 35 GLY HA2 H 3.526 0.04 1 262 35 35 GLY HA3 H 4.064 0.04 1 263 35 35 GLY C C 174.5 0.4 1 264 35 35 GLY CA C 44.972 0.4 1 265 35 35 GLY N N 103.558 0.4 1 266 36 36 ARG H H 7.057 0.04 1 267 36 36 ARG HA H 4.134 0.04 1 268 36 36 ARG C C 174.1 0.4 1 269 36 36 ARG CA C 56.691 0.4 1 270 36 36 ARG N N 121.685 0.4 1 271 37 37 ILE H H 8.506 0.04 1 272 37 37 ILE HA H 4.251 0.04 1 273 37 37 ILE HB H 1.714 0.04 1 274 37 37 ILE HG12 H 1.784 0.04 1 275 37 37 ILE HG2 H 0.814 0.04 2 276 37 37 ILE HD1 H 0.838 0.04 2 277 37 37 ILE C C 174.1 0.4 1 278 37 37 ILE CA C 60.793 0.4 1 279 37 37 ILE CB C 38.526 0.4 1 280 37 37 ILE CG2 C 18.602 0.4 1 281 37 37 ILE CD1 C 14.793 0.4 1 282 37 37 ILE N N 125.748 0.4 1 283 38 38 LEU H H 9.523 0.04 1 284 38 38 LEU HA H 4.742 0.04 1 285 38 38 LEU HB2 H 1.539 0.04 1 286 38 38 LEU HB3 H 1.82 0.04 1 287 38 38 LEU HG H 1.656 0.04 1 288 38 38 LEU HD1 H 0.814 0.04 2 289 38 38 LEU HD2 H 0.837 0.04 2 290 38 38 LEU C C 179.2 0.4 1 291 38 38 LEU CA C 52.589 0.4 1 292 38 38 LEU CB C 43.507 0.4 1 293 38 38 LEU N N 128.561 0.4 1 294 39 39 LYS H H 9.371 0.04 1 295 39 39 LYS HA H 3.69 0.04 1 296 39 39 LYS HB2 H 1.703 0.04 1 297 39 39 LYS HB3 H 1.866 0.04 1 298 39 39 LYS HG2 H 1.212 0.04 1 299 39 39 LYS HG3 H 1.352 0.04 1 300 39 39 LYS HD2 H 1.652 0.04 1 301 39 39 LYS C C 178.3 0.4 1 302 39 39 LYS CA C 60.793 0.4 1 303 39 39 LYS CB C 31.787 0.4 1 304 39 39 LYS N N 123.873 0.4 1 305 40 40 GLU H H 9.629 0.04 1 306 40 40 GLU HA H 3.901 0.04 1 307 40 40 GLU HB2 H 1.96 0.04 1 308 40 40 GLU HB3 H 1.96 0.04 1 309 40 40 GLU HG2 H 2.217 0.04 1 310 40 40 GLU HG3 H 2.404 0.04 1 311 40 40 GLU C C 178.1 0.4 1 312 40 40 GLU CA C 59.914 0.4 1 313 40 40 GLU CB C 28.564 0.4 1 314 40 40 GLU N N 116.06 0.4 1 315 41 41 ASP H H 7.396 0.04 1 316 41 41 ASP HA H 4.532 0.04 1 317 41 41 ASP HB2 H 2.708 0.04 1 318 41 41 ASP HB3 H 3.176 0.04 1 319 41 41 ASP C C 179.2 0.4 1 320 41 41 ASP CA C 56.984 0.4 1 321 41 41 ASP CB C 40.577 0.4 1 322 41 41 ASP N N 118.247 0.4 1 323 42 42 ILE H H 7.396 0.04 1 324 42 42 ILE HA H 3.69 0.04 1 325 42 42 ILE HB H 2.404 0.04 1 326 42 42 ILE HG12 H 1.34 0.04 1 327 42 42 ILE HG13 H 1.504 0.04 1 328 42 42 ILE HG2 H 0.756 0.04 2 329 42 42 ILE HD1 H 0.604 0.04 2 330 42 42 ILE C C 177.1 0.4 1 331 42 42 ILE CA C 62.258 0.4 1 332 42 42 ILE CB C 35.303 0.4 1 333 42 42 ILE CG2 C 17.137 0.4 1 334 42 42 ILE CD1 C 10.984 0.4 1 335 42 42 ILE N N 119.81 0.4 1 336 43 43 LEU H H 8.121 0.04 1 337 43 43 LEU HA H 4.064 0.04 1 338 43 43 LEU HB2 H 1.563 0.04 1 339 43 43 LEU HB3 H 1.773 0.04 1 340 43 43 LEU HD1 H 0.838 0.04 2 341 43 43 LEU HD2 H 0.873 0.04 2 342 43 43 LEU C C 180.5 0.4 1 343 43 43 LEU CA C 57.863 0.4 1 344 43 43 LEU CB C 40.284 0.4 1 345 43 43 LEU N N 118.56 0.4 1 346 44 44 ASN H H 8.425 0.04 1 347 44 44 ASN HA H 4.532 0.04 1 348 44 44 ASN HB2 H 2.848 0.04 1 349 44 44 ASN HB3 H 2.965 0.04 1 350 44 44 ASN HD21 H 6.987 0.04 1 351 44 44 ASN HD22 H 7.793 0.04 1 352 44 44 ASN C C 177 0.4 1 353 44 44 ASN CA C 55.519 0.4 1 354 44 44 ASN CB C 38.233 0.4 1 355 44 44 ASN CG C 175.834 0.4 1 356 44 44 ASN N N 117.622 0.4 1 357 44 44 ASN ND2 N 112.622 0.4 1 358 45 45 TYR H H 7.793 0.04 1 359 45 45 TYR HA H 4.158 0.04 1 360 45 45 TYR HB2 H 3.199 0.04 1 361 45 45 TYR HB3 H 3.281 0.04 1 362 45 45 TYR HD1 H 7.041 0.04 1 363 45 45 TYR HD2 H 7.041 0.04 1 364 45 45 TYR HE1 H 6.829 0.04 1 365 45 45 TYR HE2 H 6.829 0.04 1 366 45 45 TYR C C 177.9 0.4 1 367 45 45 TYR CA C 61.379 0.4 1 368 45 45 TYR CB C 38.233 0.4 1 369 45 45 TYR N N 121.998 0.4 1 370 46 46 LEU H H 8.319 0.04 1 371 46 46 LEU HA H 4.017 0.04 1 372 46 46 LEU HB2 H 1.679 0.04 1 373 46 46 LEU HB3 H 1.866 0.04 1 374 46 46 LEU HG H 1.491 0.04 1 375 46 46 LEU HD1 H 0.861 0.04 1 376 46 46 LEU HD2 H 0.931 0.04 1 377 46 46 LEU C C 179.2 0.4 1 378 46 46 LEU CA C 56.984 0.4 1 379 46 46 LEU CB C 42.042 0.4 1 380 46 46 LEU N N 119.185 0.4 1 381 47 47 GLU H H 7.969 0.04 1 382 47 47 GLU HA H 4.064 0.04 1 383 47 47 GLU HB2 H 2.147 0.04 1 384 47 47 GLU HB3 H 2.147 0.04 1 385 47 47 GLU HG2 H 2.381 0.04 1 386 47 47 GLU HG3 H 2.381 0.04 1 387 47 47 GLU C C 178.1 0.4 1 388 47 47 GLU CA C 58.742 0.4 1 389 47 47 GLU CB C 29.443 0.4 1 390 47 47 GLU N N 119.497 0.4 1 391 48 48 LYS H H 7.758 0.04 1 392 48 48 LYS HA H 4.064 0.04 1 393 48 48 LYS HB2 H 1.82 0.04 1 394 48 48 LYS HB3 H 1.82 0.04 1 395 48 48 LYS HG2 H 1.422 0.04 1 396 48 48 LYS HG3 H 1.492 0.04 1 397 48 48 LYS HE2 H 2.965 0.04 1 398 48 48 LYS HE3 H 2.965 0.04 1 399 48 48 LYS C C 177.9 0.4 1 400 48 48 LYS CA C 57.57 0.4 1 401 48 48 LYS CB C 32.08 0.4 1 402 48 48 LYS N N 118.56 0.4 1 403 49 49 GLN H H 7.875 0.04 1 404 49 49 GLN HA H 4.064 0.04 1 405 49 49 GLN HB2 H 1.983 0.04 1 406 49 49 GLN HB3 H 2.17 0.04 1 407 49 49 GLN HE21 H 6.8 0.04 1 408 49 49 GLN HE22 H 7.127 0.04 1 409 49 49 GLN C C 177.1 0.4 1 410 49 49 GLN CA C 56.398 0.4 1 411 49 49 GLN CB C 28.564 0.4 1 412 49 49 GLN CD C 179.683 0.4 1 413 49 49 GLN N N 117.622 0.4 1 414 49 49 GLN NE2 N 111.684 0.4 1 415 50 50 THR H H 7.922 0.04 1 416 50 50 THR HA H 4.205 0.04 1 417 50 50 THR HB H 4.275 0.04 1 418 50 50 THR HG2 H 1.235 0.04 1 419 50 50 THR C C 175.1 0.4 1 420 50 50 THR CA C 63.137 0.4 1 421 50 50 THR CB C 68.997 0.4 1 422 50 50 THR N N 113.559 0.4 1 423 51 51 LEU H H 7.945 0.04 1 424 51 51 LEU HA H 4.228 0.04 1 425 51 51 LEU HB2 H 1.539 0.04 1 426 51 51 LEU HB3 H 1.679 0.04 1 427 51 51 LEU HG H 1.321 0.04 1 428 51 51 LEU HD1 H 0.826 0.04 1 429 51 51 LEU HD2 H 0.884 0.04 1 430 51 51 LEU C C 177.7 0.4 1 431 51 51 LEU CA C 55.519 0.4 1 432 51 51 LEU CB C 42.042 0.4 1 433 51 51 LEU N N 122.623 0.4 1 434 52 52 GLU H H 8.109 0.04 1 435 52 52 GLU HA H 4.111 0.04 1 436 52 52 GLU HB2 H 1.78 0.04 1 437 52 52 GLU HB3 H 1.89 0.04 1 438 52 52 GLU HG2 H 2.124 0.04 1 439 52 52 GLU HG3 H 2.205 0.04 1 440 52 52 GLU C C 176.4 0.4 1 441 52 52 GLU CA C 56.5 0.4 1 442 52 52 GLU CB C 29.736 0.4 1 443 52 52 GLU N N 119.497 0.4 1 stop_ save_