data_1756 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H-NMR assignments and secondary structure of the lipoyl domain of the Bacillus stearothermophilus pyruvate dehydrogenase multienzyme complex ; _BMRB_accession_number 1756 _BMRB_flat_file_name bmr1756.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Dardel Frederic . . 2 Laue Ernest D. . 3 Perham Richard N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 416 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Dardel, Frederic, Laue, Ernest D., Perham, Richard N., "Sequence-specific 1H-NMR assignments and secondary structure of the lipoyl domain of the Bacillus stearothermophilus pyruvate dehydrogenase multienzyme complex," Eur. J. Biochem. 201, 203-209 (1991). ; _Citation_title ; Sequence-specific 1H-NMR assignments and secondary structure of the lipoyl domain of the Bacillus stearothermophilus pyruvate dehydrogenase multienzyme complex ; _Citation_status published _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 Dardel Frederic . . 2 Laue Ernest D. . 3 Perham Richard N. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 201 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 203 _Page_last 209 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_lipoate_acetyltransferase _Saveframe_category molecular_system _Mol_system_name 'lipoate acetyltransferase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'lipoate acetyltransferase' $lipoate_acetyltransferase stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_lipoate_acetyltransferase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'lipoate acetyltransferase' _Name_variant 'lipoyl domain of pyruvate dehydrogenase multienzyme complex' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; AFEFKLPDIGEGIHEGEIVK WFVKPGDEVNEDDVLCEVQN DKAVVEIPSPVKGKVLEILV PEGTVATVGQTLITLDAPGY ENMTF ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 GLU 4 PHE 5 LYS 6 LEU 7 PRO 8 ASP 9 ILE 10 GLY 11 GLU 12 GLY 13 ILE 14 HIS 15 GLU 16 GLY 17 GLU 18 ILE 19 VAL 20 LYS 21 TRP 22 PHE 23 VAL 24 LYS 25 PRO 26 GLY 27 ASP 28 GLU 29 VAL 30 ASN 31 GLU 32 ASP 33 ASP 34 VAL 35 LEU 36 CYS 37 GLU 38 VAL 39 GLN 40 ASN 41 ASP 42 LYS 43 ALA 44 VAL 45 VAL 46 GLU 47 ILE 48 PRO 49 SER 50 PRO 51 VAL 52 LYS 53 GLY 54 LYS 55 VAL 56 LEU 57 GLU 58 ILE 59 LEU 60 VAL 61 PRO 62 GLU 63 GLY 64 THR 65 VAL 66 ALA 67 THR 68 VAL 69 GLY 70 GLN 71 THR 72 LEU 73 ILE 74 THR 75 LEU 76 ASP 77 ALA 78 PRO 79 GLY 80 TYR 81 GLU 82 ASN 83 MET 84 THR 85 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 1LAB "Three-Dimensional Structure Of The Lipoyl Domain From Bacillus Stearothermophilus Pyruvate Dehydrogenase Multienzyme Complex" 92.94 80 100.00 100.00 1.54e-46 PDB 1LAC "Three-Dimensional Structure Of The Lipoyl Domain From Bacillus Stearothermophilus Pyruvate Dehydrogenase Multienzyme Complex" 92.94 80 100.00 100.00 1.54e-46 PDB 3DUF "Snapshots Of Catalysis In The E1 Subunit Of The Pyruvate Dehydrogenase Multi-Enzyme Complex" 100.00 428 100.00 100.00 1.06e-50 PDB 3DV0 "Snapshots Of Catalysis In The E1 Subunit Of The Pyruvate Dehydrogenase Multi-Enzyme Complex" 100.00 428 100.00 100.00 1.06e-50 PDB 3DVA "Snapshots Of Catalysis In The E1 Subunit Of The Pyruvate Dehydrogenase Multi-Enzyme Complex" 100.00 428 100.00 100.00 1.06e-50 DBJ BAB83769 "dihydrolipoyl acetyltransferase [Geobacillus stearothermophilus]" 100.00 434 100.00 100.00 9.56e-51 DBJ BAD75345 "dihydrolipoamide acetyltransferase (E2 component of pyruvate dehydrogenase complex) [Geobacillus kaustophilus HTA426]" 100.00 434 100.00 100.00 1.14e-50 DBJ GAD13149 "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus kaustophilus GBlys]" 100.00 434 100.00 100.00 1.07e-50 DBJ GAJ38798 "pyruvate dehydrogenase E2 component [Geobacillus caldoxylosilyticus NBRC 107762]" 100.00 435 97.65 97.65 1.04e-48 DBJ GAJ44252 "pyruvate dehydrogenase E2 component [Geobacillus thermoglucosidasius NBRC 107763]" 100.00 436 98.82 98.82 2.15e-49 EMBL CAA37630 "dihydrolipoamide acetyltransferase [Geobacillus stearothermophilus]" 100.00 428 100.00 100.00 1.06e-50 GB ABO66302 "Dihydrolipoyl acetyltransferase [Geobacillus thermodenitrificans NG80-2]" 100.00 436 100.00 100.00 7.95e-51 GB ACS23817 "Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase [Geobacillus sp. WCH70]" 100.00 437 98.82 98.82 1.81e-49 GB ACX78458 "catalytic domain of components of various dehydrogenase complexes [Geobacillus sp. Y412MC61]" 100.00 434 100.00 100.00 1.07e-50 GB ADI27471 "catalytic domain of components of various dehydrogenase complexes [Geobacillus sp. C56-T3]" 100.00 434 100.00 100.00 1.07e-50 GB ADP75534 "catalytic domain-containing protein of components of various dehydrogenase complexes [Geobacillus sp. Y4.1MC1]" 100.00 436 98.82 98.82 2.31e-49 REF WP_003252040 "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus thermoglucosidasius]" 100.00 436 98.82 98.82 2.15e-49 REF WP_008878749 "MULTISPECIES: branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus]" 100.00 436 100.00 100.00 7.95e-51 REF WP_011230560 "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus kaustophilus]" 100.00 434 100.00 100.00 1.14e-50 REF WP_013145897 "MULTISPECIES: branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus]" 100.00 434 100.00 100.00 1.07e-50 REF WP_013401334 "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus sp. Y4.1MC1]" 100.00 436 98.82 98.82 2.31e-49 SP P11961 "RecName: Full=Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex; AltName: Full=Dihydrol" 100.00 428 100.00 100.00 1.06e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $lipoate_acetyltransferase . 1422 Bacteria . Bacillus stearothermophilus 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 $lipoate_acetyltransferase 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 . na temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'lipoate acetyltransferase' _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 ALA HA H 4.41 . 1 2 . 1 ALA HB H 1.46 . 1 3 . 2 PHE H H 9.26 . 1 4 . 2 PHE HA H 4.65 . 1 5 . 2 PHE HB2 H 3.05 . 1 6 . 2 PHE HB3 H 3.05 . 1 7 . 2 PHE HD1 H 7.02 . 1 8 . 2 PHE HD2 H 7.02 . 1 9 . 2 PHE HE1 H 7.19 . 1 10 . 2 PHE HE2 H 7.19 . 1 11 . 2 PHE HZ H 7.19 . 1 12 . 3 GLU H H 8.14 . 1 13 . 3 GLU HA H 4.37 . 1 14 . 3 GLU HB2 H 1.83 . 1 15 . 3 GLU HB3 H 1.83 . 1 16 . 3 GLU HG2 H 2.27 . 1 17 . 3 GLU HG3 H 2.27 . 1 18 . 4 PHE H H 8.5 . 1 19 . 4 PHE HA H 4.78 . 1 20 . 4 PHE HB2 H 2.78 . 2 21 . 4 PHE HB3 H 3.33 . 2 22 . 4 PHE HD1 H 7.23 . 1 23 . 4 PHE HD2 H 7.23 . 1 24 . 4 PHE HE1 H 7.33 . 1 25 . 4 PHE HE2 H 7.33 . 1 26 . 4 PHE HZ H 7.33 . 1 27 . 5 LYS H H 7.82 . 1 28 . 5 LYS HA H 4.03 . 1 29 . 5 LYS HB2 H 2.15 . 1 30 . 5 LYS HB3 H 2.15 . 1 31 . 6 LEU H H 7.84 . 1 32 . 6 LEU HA H 4.71 . 1 33 . 6 LEU HB2 H 1.31 . 1 34 . 6 LEU HB3 H 1.31 . 1 35 . 6 LEU HG H 1.09 . 1 36 . 7 PRO HA H 4.63 . 1 37 . 7 PRO HB2 H 1.46 . 1 38 . 7 PRO HB3 H 1.46 . 1 39 . 8 ASP H H 7.61 . 1 40 . 8 ASP HA H 4.36 . 1 41 . 8 ASP HB2 H 2.52 . 2 42 . 8 ASP HB3 H 2.69 . 2 43 . 9 ILE H H 8.11 . 1 44 . 9 ILE HA H 4.36 . 1 45 . 9 ILE HB H 2.01 . 1 46 . 9 ILE HG2 H .82 . 1 47 . 10 GLY H H 8.04 . 1 48 . 10 GLY HA2 H 3.74 . 2 49 . 10 GLY HA3 H 4.28 . 2 50 . 11 GLU H H 8.43 . 1 51 . 11 GLU HA H 4.16 . 1 52 . 11 GLU HB2 H 2 . 2 53 . 11 GLU HB3 H 2.01 . 2 54 . 11 GLU HG2 H 2.28 . 1 55 . 11 GLU HG3 H 2.28 . 1 56 . 12 GLY H H 8.88 . 1 57 . 12 GLY HA2 H 3.69 . 2 58 . 12 GLY HA3 H 4.07 . 2 59 . 13 ILE H H 7.42 . 1 60 . 13 ILE HA H 4.16 . 1 61 . 13 ILE HB H 1.77 . 1 62 . 13 ILE HG2 H .9 . 1 63 . 14 HIS H H 9.06 . 1 64 . 14 HIS HA H 4.87 . 1 65 . 14 HIS HB2 H 3.2 . 2 66 . 14 HIS HB3 H 3.42 . 2 67 . 14 HIS HD2 H 8.56 . 1 68 . 14 HIS HE1 H 7.27 . 1 69 . 15 GLU H H 7.62 . 1 70 . 15 GLU HA H 5.19 . 1 71 . 15 GLU HB2 H 1.83 . 2 72 . 15 GLU HB3 H 2.11 . 2 73 . 15 GLU HG2 H 1.98 . 1 74 . 15 GLU HG3 H 1.98 . 1 75 . 16 GLY H H 8.66 . 1 76 . 16 GLY HA2 H 3.38 . 2 77 . 16 GLY HA3 H 4.42 . 2 78 . 17 GLU H H 8.6 . 1 79 . 17 GLU HA H 4.62 . 1 80 . 17 GLU HB2 H 1.88 . 2 81 . 17 GLU HB3 H 1.92 . 2 82 . 18 ILE H H 8.52 . 1 83 . 18 ILE HA H 4.12 . 1 84 . 18 ILE HB H 2.16 . 1 85 . 18 ILE HG12 H 1.38 . 1 86 . 18 ILE HG13 H 1.38 . 1 87 . 18 ILE HG2 H .14 . 1 88 . 18 ILE HD1 H .7 . 1 89 . 19 VAL H H 8.53 . 1 90 . 19 VAL HA H 4.08 . 1 91 . 19 VAL HB H 1.88 . 1 92 . 19 VAL HG1 H .86 . 2 93 . 19 VAL HG2 H .89 . 2 94 . 20 LYS H H 6.85 . 1 95 . 20 LYS HA H 4.43 . 1 96 . 20 LYS HB2 H 1.26 . 2 97 . 20 LYS HB3 H 1.25 . 2 98 . 20 LYS HG2 H .76 . 1 99 . 20 LYS HG3 H .76 . 1 100 . 20 LYS HD2 H 1.46 . 1 101 . 20 LYS HD3 H 1.46 . 1 102 . 21 TRP H H 9.29 . 1 103 . 21 TRP HA H 4.83 . 1 104 . 21 TRP HB2 H 3.24 . 2 105 . 21 TRP HB3 H 3.57 . 2 106 . 21 TRP HD1 H 7.27 . 1 107 . 21 TRP HE1 H 10.92 . 1 108 . 21 TRP HE3 H 7.89 . 1 109 . 21 TRP HZ2 H 7.48 . 1 110 . 21 TRP HZ3 H 6.82 . 1 111 . 21 TRP HH2 H 6.99 . 1 112 . 22 PHE H H 8.86 . 1 113 . 22 PHE HA H 4.72 . 1 114 . 22 PHE HB2 H 2.93 . 2 115 . 22 PHE HB3 H 3.51 . 2 116 . 22 PHE HD1 H 7.06 . 1 117 . 22 PHE HD2 H 7.06 . 1 118 . 22 PHE HE1 H 7.15 . 1 119 . 22 PHE HE2 H 7.15 . 1 120 . 22 PHE HZ H 7.15 . 1 121 . 23 VAL H H 7.33 . 1 122 . 23 VAL HA H 5.03 . 1 123 . 23 VAL HB H 2.27 . 1 124 . 23 VAL HG1 H .98 . 2 125 . 23 VAL HG2 H 1.11 . 2 126 . 24 LYS H H 8.76 . 1 127 . 24 LYS HA H 4.67 . 1 128 . 24 LYS HB2 H 1.77 . 2 129 . 24 LYS HB3 H 1.68 . 2 130 . 24 LYS HG2 H 1.26 . 1 131 . 24 LYS HG3 H 1.26 . 1 132 . 24 LYS HD2 H 1.54 . 1 133 . 24 LYS HD3 H 1.54 . 1 134 . 25 PRO HA H 4.16 . 1 135 . 26 GLY H H 8.91 . 1 136 . 26 GLY HA2 H 3.56 . 2 137 . 26 GLY HA3 H 4.52 . 2 138 . 27 ASP H H 7.76 . 1 139 . 27 ASP HA H 4.24 . 1 140 . 28 GLU H H 8.49 . 1 141 . 28 GLU HA H 4.82 . 1 142 . 28 GLU HB2 H 1.94 . 1 143 . 28 GLU HB3 H 1.94 . 1 144 . 28 GLU HG2 H 2.17 . 1 145 . 28 GLU HG3 H 2.17 . 1 146 . 29 VAL H H 8.99 . 1 147 . 29 VAL HA H 4.56 . 1 148 . 29 VAL HB H 2.08 . 1 149 . 29 VAL HG1 H .72 . 2 150 . 29 VAL HG2 H .89 . 2 151 . 30 ASN H H 8.91 . 1 152 . 30 ASN HA H 4.91 . 1 153 . 30 ASN HB2 H 2.63 . 2 154 . 30 ASN HB3 H 2.67 . 2 155 . 31 GLU H H 8.38 . 1 156 . 31 GLU HA H 3.39 . 1 157 . 31 GLU HB2 H 1.66 . 2 158 . 31 GLU HB3 H 1.7 . 2 159 . 31 GLU HG2 H 1.98 . 1 160 . 31 GLU HG3 H 1.98 . 1 161 . 32 ASP H H 9.21 . 1 162 . 32 ASP HA H 4.14 . 1 163 . 32 ASP HB2 H 2.88 . 2 164 . 32 ASP HB3 H 3.15 . 2 165 . 33 ASP H H 7.73 . 1 166 . 33 ASP HA H 4.49 . 1 167 . 33 ASP HB2 H 2.98 . 2 168 . 33 ASP HB3 H 3.18 . 2 169 . 34 VAL H H 8.45 . 1 170 . 34 VAL HA H 3.7 . 1 171 . 34 VAL HB H 1.64 . 1 172 . 34 VAL HG1 H .62 . 2 173 . 34 VAL HG2 H .78 . 2 174 . 35 LEU H H 9.02 . 1 175 . 35 LEU HA H 4.67 . 1 176 . 35 LEU HB2 H 2.07 . 1 177 . 35 LEU HB3 H 2.07 . 1 178 . 35 LEU HG H 1.71 . 1 179 . 35 LEU HD1 H .704 . 1 180 . 35 LEU HD2 H .704 . 1 181 . 36 CYS H H 7.46 . 1 182 . 36 CYS HA H 5.09 . 1 183 . 36 CYS HB2 H 2.12 . 1 184 . 36 CYS HB3 H 2.12 . 1 185 . 37 GLU H H 8.05 . 1 186 . 37 GLU HA H 5.2 . 1 187 . 37 GLU HB2 H 1.76 . 2 188 . 37 GLU HB3 H 2.06 . 2 189 . 38 VAL H H 9.02 . 1 190 . 38 VAL HA H 5.05 . 1 191 . 38 VAL HB H 1.71 . 1 192 . 38 VAL HG1 H .7 . 2 193 . 38 VAL HG2 H .73 . 2 194 . 39 GLN H H 9.21 . 1 195 . 39 GLN HA H 5.26 . 1 196 . 39 GLN HB2 H 1.94 . 2 197 . 39 GLN HB3 H 1.97 . 2 198 . 39 GLN HG2 H 2.29 . 1 199 . 39 GLN HG3 H 2.29 . 1 200 . 39 GLN HE21 H 6.5 . 2 201 . 39 GLN HE22 H 7.33 . 2 202 . 40 ASN H H 8.76 . 1 203 . 40 ASN HA H 5.06 . 1 204 . 40 ASN HB2 H 2.71 . 2 205 . 40 ASN HB3 H 3 . 2 206 . 41 ASP H H 8.88 . 1 207 . 41 ASP HA H 4.27 . 1 208 . 41 ASP HB2 H 2.7 . 2 209 . 41 ASP HB3 H 2.98 . 2 210 . 42 LYS H H 8.3 . 1 211 . 42 LYS HA H 4.42 . 1 212 . 42 LYS HB2 H 1.7 . 2 213 . 42 LYS HB3 H 1.79 . 2 214 . 42 LYS HG2 H 1.44 . 1 215 . 42 LYS HG3 H 1.44 . 1 216 . 43 ALA H H 8.23 . 1 217 . 43 ALA HA H 4.59 . 1 218 . 43 ALA HB H 1.39 . 1 219 . 44 VAL H H 7.93 . 1 220 . 44 VAL HA H 4.78 . 1 221 . 44 VAL HB H 1.89 . 1 222 . 44 VAL HG1 H .79 . 2 223 . 44 VAL HG2 H .89 . 2 224 . 45 VAL H H 9.26 . 1 225 . 45 VAL HA H 4.49 . 1 226 . 45 VAL HB H 1.96 . 1 227 . 45 VAL HG1 H .88 . 2 228 . 45 VAL HG2 H .93 . 2 229 . 46 GLU H H 8.56 . 1 230 . 46 GLU HA H 4.75 . 1 231 . 46 GLU HB2 H 2 . 2 232 . 46 GLU HB3 H 2.01 . 2 233 . 47 ILE H H 8.45 . 1 234 . 47 ILE HA H 4.75 . 1 235 . 47 ILE HB H 2.45 . 1 236 . 47 ILE HG2 H 1.06 . 1 237 . 48 PRO HA H 5.05 . 1 238 . 48 PRO HB2 H 2.05 . 1 239 . 48 PRO HB3 H 2.05 . 1 240 . 48 PRO HD2 H 3.88 . 2 241 . 48 PRO HD3 H 4.16 . 2 242 . 49 SER H H 8.92 . 1 243 . 49 SER HA H 4.24 . 1 244 . 49 SER HB2 H 4.24 . 1 245 . 49 SER HB3 H 4.24 . 1 246 . 50 PRO HA H 4.76 . 1 247 . 50 PRO HB2 H 2.34 . 1 248 . 50 PRO HB3 H 2.34 . 1 249 . 51 VAL H H 7.17 . 1 250 . 51 VAL HA H 4.17 . 1 251 . 51 VAL HB H 1.11 . 1 252 . 51 VAL HG1 H .28 . 2 253 . 51 VAL HG2 H .1 . 2 254 . 52 LYS H H 6.82 . 1 255 . 52 LYS HA H 4.85 . 1 256 . 52 LYS HB2 H 1.82 . 2 257 . 52 LYS HB3 H 1.88 . 2 258 . 52 LYS HG2 H 1.31 . 1 259 . 52 LYS HG3 H 1.31 . 1 260 . 53 GLY H H 8.39 . 1 261 . 53 GLY HA2 H 4.04 . 2 262 . 53 GLY HA3 H 4.28 . 2 263 . 54 LYS H H 8.19 . 1 264 . 54 LYS HA H 5.26 . 1 265 . 54 LYS HB2 H 1.72 . 2 266 . 54 LYS HB3 H 1.8 . 2 267 . 54 LYS HG2 H 1.27 . 1 268 . 54 LYS HG3 H 1.27 . 1 269 . 55 VAL H H 9.15 . 1 270 . 55 VAL HA H 3.68 . 1 271 . 55 VAL HB H 2.29 . 1 272 . 55 VAL HG1 H .57 . 2 273 . 55 VAL HG2 H .91 . 2 274 . 56 LEU H H 9.12 . 1 275 . 56 LEU HA H 4.58 . 1 276 . 56 LEU HB2 H 1.46 . 2 277 . 56 LEU HB3 H 1.98 . 2 278 . 56 LEU HG H 1.59 . 1 279 . 56 LEU HD1 H .53 . 2 280 . 56 LEU HD2 H .78 . 2 281 . 57 GLU H H 7.33 . 1 282 . 57 GLU HA H 4.43 . 1 283 . 57 GLU HB2 H 1.79 . 2 284 . 57 GLU HB3 H 1.8 . 2 285 . 57 GLU HG2 H 2.04 . 1 286 . 57 GLU HG3 H 2.04 . 1 287 . 58 ILE H H 8.49 . 1 288 . 58 ILE HA H 3.83 . 1 289 . 58 ILE HB H 1.34 . 1 290 . 58 ILE HG2 H -.04 . 1 291 . 59 LEU H H 8.27 . 1 292 . 59 LEU HA H 4.38 . 1 293 . 59 LEU HB2 H 1.51 . 2 294 . 59 LEU HB3 H 1.7 . 2 295 . 60 VAL H H 6.92 . 1 296 . 60 VAL HA H 4.75 . 1 297 . 60 VAL HB H 2.23 . 1 298 . 60 VAL HG1 H 1.01 . 2 299 . 60 VAL HG2 H 1.15 . 2 300 . 61 PRO HA H 4.51 . 1 301 . 61 PRO HB2 H 2.37 . 1 302 . 61 PRO HB3 H 2.37 . 1 303 . 61 PRO HD2 H 3.85 . 2 304 . 61 PRO HD3 H 3.93 . 2 305 . 62 GLU H H 8.86 . 1 306 . 62 GLU HA H 3.96 . 1 307 . 62 GLU HB2 H 2.09 . 2 308 . 62 GLU HB3 H 2.13 . 2 309 . 62 GLU HG2 H 2.24 . 1 310 . 62 GLU HG3 H 2.24 . 1 311 . 63 GLY H H 9.41 . 1 312 . 63 GLY HA2 H 3.92 . 2 313 . 63 GLY HA3 H 4.31 . 2 314 . 64 THR H H 7.6 . 1 315 . 64 THR HA H 4.61 . 1 316 . 64 THR HB H 4.2 . 1 317 . 64 THR HG2 H 1.31 . 1 318 . 65 VAL H H 8.25 . 1 319 . 65 VAL HA H 4.31 . 1 320 . 65 VAL HB H 1.91 . 1 321 . 65 VAL HG1 H .77 . 2 322 . 65 VAL HG2 H .93 . 2 323 . 66 ALA H H 8.86 . 1 324 . 66 ALA HA H 4.91 . 1 325 . 66 ALA HB H 1.27 . 1 326 . 67 THR H H 8.3 . 1 327 . 67 THR HA H 4.8 . 1 328 . 67 THR HB H 4.06 . 1 329 . 67 THR HG2 H 1.34 . 1 330 . 68 VAL H H 7.91 . 1 331 . 68 VAL HA H 3.36 . 1 332 . 68 VAL HB H 1.86 . 1 333 . 68 VAL HG1 H .89 . 2 334 . 68 VAL HG2 H .99 . 2 335 . 69 GLY H H 9.15 . 1 336 . 69 GLY HA2 H 4.39 . 2 337 . 69 GLY HA3 H 3.47 . 2 338 . 70 GLN H H 8.41 . 1 339 . 70 GLN HA H 4.31 . 1 340 . 70 GLN HB2 H 2.17 . 2 341 . 70 GLN HB3 H 2.21 . 2 342 . 71 THR H H 8.78 . 1 343 . 71 THR HA H 3.94 . 1 344 . 71 THR HB H 3.98 . 1 345 . 71 THR HG2 H 1.03 . 1 346 . 72 LEU H H 9.32 . 1 347 . 72 LEU HA H 4.68 . 1 348 . 72 LEU HB2 H 2.18 . 1 349 . 72 LEU HB3 H 2.18 . 1 350 . 73 ILE H H 7.69 . 1 351 . 73 ILE HA H 5.12 . 1 352 . 73 ILE HB H 2.11 . 1 353 . 73 ILE HG2 H 1.23 . 1 354 . 74 THR H H 8.85 . 1 355 . 74 THR HA H 5.57 . 1 356 . 74 THR HB H 4.05 . 1 357 . 74 THR HG2 H 1.1 . 1 358 . 75 LEU H H 9.27 . 1 359 . 75 LEU HA H 5.32 . 1 360 . 75 LEU HB2 H 1.46 . 1 361 . 75 LEU HB3 H 1.46 . 1 362 . 75 LEU HG H 1.23 . 1 363 . 75 LEU HD1 H .78 . 2 364 . 75 LEU HD2 H 1.08 . 2 365 . 76 ASP H H 9.43 . 1 366 . 76 ASP HA H 4.94 . 1 367 . 76 ASP HB2 H 2.55 . 2 368 . 76 ASP HB3 H 2.92 . 2 369 . 77 ALA H H 8.47 . 1 370 . 77 ALA HA H 5.23 . 1 371 . 77 ALA HB H 1.07 . 1 372 . 78 PRO HA H 4.64 . 1 373 . 78 PRO HB2 H 2.43 . 1 374 . 78 PRO HB3 H 2.43 . 1 375 . 78 PRO HD2 H 3.78 . 2 376 . 78 PRO HD3 H 3.85 . 2 377 . 79 GLY H H 8.86 . 1 378 . 79 GLY HA2 H 4.11 . 2 379 . 79 GLY HA3 H 3.77 . 2 380 . 80 TYR H H 7.98 . 1 381 . 80 TYR HA H 4.68 . 1 382 . 80 TYR HB2 H 2.8 . 2 383 . 80 TYR HB3 H 3.18 . 2 384 . 80 TYR HD1 H 7.08 . 1 385 . 80 TYR HD2 H 7.08 . 1 386 . 80 TYR HE1 H 6.9 . 1 387 . 80 TYR HE2 H 6.9 . 1 388 . 81 GLU H H 8.55 . 1 389 . 81 GLU HA H 4.34 . 1 390 . 81 GLU HB2 H 2.01 . 2 391 . 81 GLU HB3 H 2.03 . 2 392 . 81 GLU HG2 H 2.4 . 1 393 . 81 GLU HG3 H 2.4 . 1 394 . 82 ASN H H 8.43 . 1 395 . 82 ASN HA H 4.76 . 1 396 . 82 ASN HB2 H 2.78 . 2 397 . 82 ASN HB3 H 2.9 . 2 398 . 83 MET H H 8.06 . 1 399 . 83 MET HA H 4.55 . 1 400 . 83 MET HB2 H 2.84 . 2 401 . 83 MET HB3 H 2.86 . 2 402 . 83 MET HG2 H 2.56 . 1 403 . 83 MET HG3 H 2.56 . 1 404 . 84 THR H H 7.97 . 1 405 . 84 THR HA H 4.38 . 1 406 . 84 THR HB H 4.18 . 1 407 . 84 THR HG2 H 1.18 . 1 408 . 85 PHE H H 7.8 . 1 409 . 85 PHE HA H 4.5 . 1 410 . 85 PHE HB2 H 2.97 . 2 411 . 85 PHE HB3 H 3.23 . 2 412 . 85 PHE HD1 H 7.29 . 1 413 . 85 PHE HD2 H 7.29 . 1 414 . 85 PHE HE1 H 7.36 . 1 415 . 85 PHE HE2 H 7.36 . 1 416 . 85 PHE HZ H 7.36 . 1 stop_ save_