data_15931 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Deletions in a surface loop divert the folding of a protein domain into a metastable dimeric form ; _BMRB_accession_number 15931 _BMRB_flat_file_name bmr15931.str _Entry_type original _Submission_date 2008-08-27 _Accession_date 2008-08-27 _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 Stott Katherine M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 383 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-09-03 original author . stop_ _Original_release_date 2009-09-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A surface loop directs conformational switching of a lipoyl domain between a folded and a novel misfolded structure' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19679089 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stott Katherine M. . 2 Yusof Adlina M. . 3 Perham Richard N. . 4 Jones Dafydd D. . stop_ _Journal_abbreviation Structure _Journal_volume 17 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1117 _Page_last 1127 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E2plipD4 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E2plipD4, chain 1' $E2plipD4 'E2plipD4, chain 2' $E2plipD4 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_E2plipD4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E2plipD4 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MVKEVNVPDIVEVTEVMVKV GDKVAAEQSLITVEGDKASM EVPAPFAGVVKELKVNVGDK VKTGSLIMIFEVEGAAPAAA PAKQE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 LYS 4 GLU 5 VAL 6 ASN 7 VAL 8 PRO 9 ASP 10 ILE 11 VAL 12 GLU 13 VAL 14 THR 15 GLU 16 VAL 17 MET 18 VAL 19 LYS 20 VAL 21 GLY 22 ASP 23 LYS 24 VAL 25 ALA 26 ALA 27 GLU 28 GLN 29 SER 30 LEU 31 ILE 32 THR 33 VAL 34 GLU 35 GLY 36 ASP 37 LYS 38 ALA 39 SER 40 MET 41 GLU 42 VAL 43 PRO 44 ALA 45 PRO 46 PHE 47 ALA 48 GLY 49 VAL 50 VAL 51 LYS 52 GLU 53 LEU 54 LYS 55 VAL 56 ASN 57 VAL 58 GLY 59 ASP 60 LYS 61 VAL 62 LYS 63 THR 64 GLY 65 SER 66 LEU 67 ILE 68 MET 69 ILE 70 PHE 71 GLU 72 VAL 73 GLU 74 GLY 75 ALA 76 ALA 77 PRO 78 ALA 79 ALA 80 ALA 81 PRO 82 ALA 83 LYS 84 GLN 85 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2K7V "Deletions In A Surface Loop Divert The Folding Of A Protein Domain Into A Metastable Dimeric Form" 100.00 85 100.00 100.00 1.98e-48 EMBL CSG13687 "dihydrolipoamide acetyltransferase [Shigella sonnei]" 81.18 406 100.00 100.00 1.20e-34 EMBL CSG39424 "dihydrolipoamide acetyltransferase [Shigella sonnei]" 77.65 403 98.48 100.00 2.61e-32 GB EFI22553 "dihydrolipoamide acetyltransferase [Escherichia coli FVEC1302]" 85.88 410 98.63 100.00 1.40e-36 GB EGB41640 "2-oxoacid dehydrogenase acyltransferase [Escherichia coli H120]" 87.06 411 100.00 100.00 1.19e-37 GB EGI23519 "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex, partial [Escherichia coli M718]" 90.59 416 98.70 98.70 1.91e-38 GB EGI24249 "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex [Escherichia coli TA206]" 80.00 405 97.06 98.53 1.49e-32 GB EGI43488 "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex [Escherichia coli H591]" 88.24 425 98.67 100.00 6.74e-38 REF WP_000374927 "hypothetical protein, partial [Escherichia coli]" 87.06 411 100.00 100.00 1.19e-37 REF WP_032230881 "pyruvate dehydrogenase, partial [Escherichia coli]" 88.24 412 100.00 100.00 4.43e-38 REF WP_050541395 "pyruvate dehydrogenase, partial [Escherichia coli]" 88.24 433 98.67 100.00 8.98e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E2plipD4 E.coli 562 Bacteria . Escherichia coli 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 $E2plipD4 'recombinant technology' . Escherichia coli . pET11c stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E2plipD4 1 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' TSP 40 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 'ionic strength' 20 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.0101329118 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 '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-1H TOCSY' '2D DQF-COSY' 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 'E2plipD4, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 GLU H H 8.653 0.004 1 2 4 4 GLU HA H 4.327 0.007 1 3 4 4 GLU HB2 H 1.968 0.002 1 4 4 4 GLU HB3 H 1.968 0.002 1 5 4 4 GLU HG2 H 2.289 0.002 1 6 4 4 GLU HG3 H 2.289 0.002 1 7 4 4 GLU N N 123.651 0.011 1 8 5 5 VAL H H 8.248 0.003 1 9 5 5 VAL HA H 4.140 0.002 1 10 5 5 VAL HB H 2.078 0.007 1 11 5 5 VAL HG1 H 0.942 0.003 1 12 5 5 VAL HG2 H 0.942 0.003 1 13 5 5 VAL N N 120.477 0.054 1 14 6 6 ASN H H 8.569 0.003 1 15 6 6 ASN HA H 4.757 0.017 1 16 6 6 ASN HB2 H 2.743 0.005 2 17 6 6 ASN HB3 H 2.812 0.002 2 18 6 6 ASN N N 121.940 0.014 1 19 7 7 VAL H H 8.105 0.005 1 20 7 7 VAL HA H 4.449 0.002 1 21 7 7 VAL HB H 2.107 0.002 1 22 7 7 VAL HG1 H 0.940 0.002 1 23 7 7 VAL HG2 H 0.968 0.026 1 24 7 7 VAL N N 121.599 0.025 1 25 8 8 PRO HD2 H 3.847 0.002 1 26 9 9 ASP H H 8.358 0.003 1 27 9 9 ASP HA H 4.568 0.002 1 28 9 9 ASP HB2 H 2.598 0.002 2 29 9 9 ASP HB3 H 2.671 0.005 2 30 9 9 ASP N N 120.191 0.025 1 31 10 10 ILE H H 8.069 0.005 1 32 10 10 ILE HA H 4.197 0.002 1 33 10 10 ILE HB H 1.866 0.002 1 34 10 10 ILE HD1 H 0.892 0.001 1 35 10 10 ILE HG12 H 1.477 0.002 1 36 10 10 ILE HG13 H 1.477 0.002 1 37 10 10 ILE HG2 H 1.186 0.002 1 38 10 10 ILE N N 120.596 0.016 1 39 11 11 VAL HA H 4.122 0.002 1 40 11 11 VAL HB H 2.051 0.002 1 41 11 11 VAL HG1 H 0.931 0.006 1 42 11 11 VAL HG2 H 0.931 0.006 1 43 11 11 VAL N N 124.719 0.042 1 44 12 12 GLU H H 8.488 0.004 1 45 12 12 GLU HA H 4.343 0.004 1 46 12 12 GLU HB2 H 1.965 0.002 1 47 12 12 GLU HB3 H 1.965 0.002 1 48 12 12 GLU HG2 H 2.239 0.002 1 49 12 12 GLU HG3 H 2.239 0.002 1 50 12 12 GLU N N 125.293 0.051 1 51 13 13 VAL H H 8.341 0.005 1 52 13 13 VAL HA H 4.198 0.003 1 53 13 13 VAL HB H 2.098 0.014 1 54 13 13 VAL HG1 H 0.961 0.006 1 55 13 13 VAL HG2 H 0.961 0.006 1 56 13 13 VAL N N 122.136 0.049 1 57 14 14 THR H H 8.253 0.004 1 58 14 14 THR HA H 4.370 0.001 1 59 14 14 THR HB H 4.205 0.005 1 60 14 14 THR HG2 H 1.214 0.007 1 61 14 14 THR N N 118.197 0.053 1 62 15 15 GLU H H 8.418 0.004 1 63 15 15 GLU HA H 4.336 0.002 1 64 15 15 GLU HB2 H 1.988 0.002 1 65 15 15 GLU HB3 H 1.988 0.002 1 66 15 15 GLU HG2 H 2.255 0.002 1 67 15 15 GLU HG3 H 2.255 0.002 1 68 15 15 GLU N N 123.422 0.016 1 69 16 16 VAL H H 8.199 0.005 1 70 16 16 VAL HA H 4.079 0.004 1 71 16 16 VAL HB H 2.071 0.002 1 72 16 16 VAL HG1 H 0.952 0.007 1 73 16 16 VAL HG2 H 0.952 0.007 1 74 16 16 VAL N N 121.212 0.046 1 75 17 17 MET H H 8.406 0.004 1 76 17 17 MET HA H 4.519 0.003 1 77 17 17 MET HB2 H 2.047 0.002 1 78 17 17 MET HB3 H 2.047 0.002 1 79 17 17 MET HG2 H 2.575 0.002 1 80 17 17 MET HG3 H 2.575 0.002 1 81 17 17 MET N N 124.123 0.050 1 82 18 18 VAL H H 8.172 0.004 1 83 18 18 VAL HA H 4.091 0.001 1 84 18 18 VAL HB H 2.050 0.002 1 85 18 18 VAL HG1 H 0.937 0.004 1 86 18 18 VAL HG2 H 0.937 0.004 1 87 18 18 VAL N N 122.154 0.052 1 88 19 19 LYS H H 8.454 0.004 1 89 19 19 LYS HA H 4.412 0.001 1 90 19 19 LYS HB2 H 1.781 0.002 1 91 19 19 LYS HB3 H 1.781 0.002 1 92 19 19 LYS HG2 H 1.425 0.002 1 93 19 19 LYS HG3 H 1.425 0.002 1 94 19 19 LYS N N 125.694 0.016 1 95 20 20 VAL H H 8.293 0.005 1 96 20 20 VAL HA H 4.105 0.006 1 97 20 20 VAL HB H 2.084 0.008 1 98 20 20 VAL HG1 H 0.977 0.005 1 99 20 20 VAL HG2 H 0.977 0.005 1 100 20 20 VAL N N 122.063 0.038 1 101 21 21 GLY H H 8.519 0.003 1 102 21 21 GLY HA2 H 4.019 0.052 1 103 21 21 GLY HA3 H 4.019 0.052 1 104 21 21 GLY N N 112.272 0.011 1 105 22 22 ASP H H 8.319 0.003 1 106 22 22 ASP HA H 4.627 0.003 1 107 22 22 ASP HB2 H 2.674 0.002 1 108 22 22 ASP HB3 H 2.674 0.002 1 109 22 22 ASP N N 120.284 0.005 1 110 24 24 VAL H H 8.141 0.004 1 111 24 24 VAL HA H 4.077 0.002 1 112 24 24 VAL HB H 2.082 0.002 1 113 24 24 VAL HG1 H 0.952 0.003 1 114 24 24 VAL HG2 H 0.952 0.003 1 115 24 24 VAL N N 121.156 0.028 1 116 25 25 ALA H H 8.376 0.004 1 117 25 25 ALA HA H 4.314 0.017 1 118 25 25 ALA HB H 1.413 0.004 1 119 25 25 ALA N N 127.378 0.017 1 120 26 26 ALA H H 8.260 0.001 1 121 26 26 ALA HA H 4.302 0.002 1 122 26 26 ALA HB H 1.391 0.002 1 123 26 26 ALA N N 123.214 0.066 1 124 27 27 GLU H H 8.387 0.003 1 125 27 27 GLU HA H 4.253 0.002 1 126 27 27 GLU HB2 H 2.018 0.002 1 127 27 27 GLU HB3 H 2.018 0.002 1 128 27 27 GLU HG2 H 2.300 0.002 1 129 27 27 GLU HG3 H 2.300 0.002 1 130 27 27 GLU N N 119.491 0.026 1 131 28 28 GLN H H 8.359 0.003 1 132 28 28 GLN HA H 4.343 0.002 1 133 28 28 GLN HB2 H 2.040 0.002 2 134 28 28 GLN HB3 H 2.135 0.002 2 135 28 28 GLN HG2 H 2.398 0.002 1 136 28 28 GLN HG3 H 2.398 0.002 1 137 28 28 GLN N N 120.668 0.039 1 138 29 29 SER H H 8.338 0.004 1 139 29 29 SER HA H 4.444 0.002 1 140 29 29 SER HB2 H 3.880 0.003 1 141 29 29 SER HB3 H 3.880 0.003 1 142 29 29 SER N N 116.599 0.021 1 143 30 30 LEU H H 8.242 0.005 1 144 30 30 LEU HA H 4.407 0.001 1 145 30 30 LEU HB2 H 1.634 0.006 1 146 30 30 LEU HB3 H 1.634 0.006 1 147 30 30 LEU HD1 H 0.884 0.014 1 148 30 30 LEU HD2 H 0.924 0.015 1 149 30 30 LEU N N 123.757 0.019 1 150 31 31 ILE H H 8.099 0.003 1 151 31 31 ILE HA H 4.264 0.001 1 152 31 31 ILE HB H 1.880 0.002 1 153 31 31 ILE HD1 H 0.900 0.005 1 154 31 31 ILE HG12 H 1.492 0.002 1 155 31 31 ILE HG13 H 1.492 0.002 1 156 31 31 ILE HG2 H 1.193 0.002 1 157 31 31 ILE N N 121.487 0.012 1 158 32 32 THR H H 8.295 0.004 1 159 32 32 THR HA H 4.420 0.001 1 160 32 32 THR HB H 4.184 0.004 1 161 32 32 THR HG2 H 1.193 0.004 1 162 32 32 THR N N 119.296 0.042 1 163 33 33 VAL H H 8.291 0.004 1 164 33 33 VAL HA H 4.188 0.001 1 165 33 33 VAL HB H 2.095 0.002 1 166 33 33 VAL HG1 H 0.937 0.004 1 167 33 33 VAL HG2 H 0.937 0.004 1 168 33 33 VAL N N 122.829 0.002 1 169 34 34 GLU H H 8.548 0.004 1 170 34 34 GLU HA H 4.316 0.003 1 171 34 34 GLU HB2 H 1.979 0.002 1 172 34 34 GLU HB3 H 1.979 0.002 1 173 34 34 GLU HG2 H 2.276 0.002 1 174 34 34 GLU HG3 H 2.276 0.002 1 175 34 34 GLU N N 124.786 0.033 1 176 35 35 GLY H H 8.460 0.003 1 177 35 35 GLY HA2 H 3.978 0.005 1 178 35 35 GLY HA3 H 3.978 0.005 1 179 35 35 GLY N N 110.109 0.021 1 180 36 36 ASP H H 8.210 0.004 1 181 36 36 ASP HA H 4.603 0.002 1 182 36 36 ASP HB2 H 2.672 0.007 1 183 36 36 ASP HB3 H 2.672 0.007 1 184 36 36 ASP N N 120.341 0.020 1 185 37 37 LYS H H 8.282 0.003 1 186 37 37 LYS HA H 4.347 0.012 1 187 37 37 LYS HB2 H 1.812 0.007 1 188 37 37 LYS HB3 H 1.812 0.007 1 189 37 37 LYS HG2 H 1.443 0.008 1 190 37 37 LYS HG3 H 1.443 0.008 1 191 37 37 LYS N N 121.069 0.017 1 192 38 38 ALA H H 8.506 0.004 1 193 38 38 ALA HA H 4.556 0.019 1 194 38 38 ALA HB H 1.359 0.002 1 195 38 38 ALA N N 124.365 0.030 1 196 39 39 SER H H 8.313 0.005 1 197 39 39 SER HA H 5.286 0.007 1 198 39 39 SER HB2 H 3.755 0.008 1 199 39 39 SER HB3 H 3.755 0.008 1 200 39 39 SER N N 114.897 0.021 1 201 40 40 MET H H 9.298 0.005 1 202 40 40 MET HA H 4.811 0.028 1 203 40 40 MET HB2 H 1.733 0.004 1 204 40 40 MET HB3 H 1.733 0.004 1 205 40 40 MET HE H 1.942 0.016 1 206 40 40 MET HG2 H 2.324 0.008 1 207 40 40 MET HG3 H 2.324 0.008 1 208 40 40 MET N N 121.658 0.044 1 209 41 41 GLU H H 8.724 0.007 1 210 41 41 GLU HA H 4.150 0.006 1 211 41 41 GLU HB2 H 1.922 0.008 2 212 41 41 GLU HB3 H 2.102 0.002 2 213 41 41 GLU HG2 H 2.456 0.009 1 214 41 41 GLU HG3 H 2.456 0.009 1 215 41 41 GLU N N 123.119 0.028 1 216 42 42 VAL H H 8.274 0.006 1 217 42 42 VAL HA H 4.350 0.003 1 218 42 42 VAL HB H 1.635 0.003 1 219 42 42 VAL HG1 H -0.261 0.003 2 220 42 42 VAL HG2 H 0.347 0.004 2 221 42 42 VAL N N 121.303 0.029 1 222 43 43 PRO HA H 5.103 0.007 1 223 43 43 PRO HB2 H 1.901 0.002 2 224 43 43 PRO HB3 H 2.049 0.019 2 225 43 43 PRO HD2 H 3.905 0.002 1 226 43 43 PRO HD3 H 3.905 0.002 1 227 44 44 ALA H H 9.279 0.005 1 228 44 44 ALA HA H 4.286 0.014 1 229 44 44 ALA HB H 1.598 0.004 1 230 44 44 ALA N N 122.132 0.042 1 231 45 45 PRO HA H 4.429 0.006 1 232 45 45 PRO HB2 H 1.873 0.002 2 233 45 45 PRO HB3 H 2.068 0.002 2 234 45 45 PRO HD2 H 3.043 0.009 2 235 45 45 PRO HD3 H 3.603 0.006 2 236 45 45 PRO HG2 H 0.631 0.006 2 237 45 45 PRO HG3 H 1.788 0.005 2 238 46 46 PHE H H 7.058 0.005 1 239 46 46 PHE HA H 4.931 0.007 1 240 46 46 PHE HB2 H 3.331 0.018 2 241 46 46 PHE HB3 H 3.458 0.005 2 242 46 46 PHE HD1 H 7.053 0.008 3 243 46 46 PHE HD2 H 7.053 0.008 3 244 46 46 PHE HE1 H 7.119 0.005 3 245 46 46 PHE HE2 H 7.119 0.005 3 246 46 46 PHE HZ H 6.952 0.002 1 247 46 46 PHE N N 113.563 0.033 1 248 47 47 ALA H H 8.068 0.006 1 249 47 47 ALA HA H 4.545 0.012 1 250 47 47 ALA HB H 1.625 0.011 1 251 47 47 ALA N N 118.533 0.018 1 252 48 48 GLY H H 7.946 0.005 1 253 48 48 GLY HA2 H 4.008 0.014 2 254 48 48 GLY HA3 H 4.158 0.006 2 255 48 48 GLY N N 104.283 0.024 1 256 49 49 VAL H H 8.524 0.007 1 257 49 49 VAL HA H 4.758 0.004 1 258 49 49 VAL HB H 1.841 0.006 1 259 49 49 VAL HG1 H 0.732 0.002 2 260 49 49 VAL HG2 H 0.918 0.017 2 261 49 49 VAL N N 119.387 0.020 1 262 50 50 VAL H H 8.812 0.005 1 263 50 50 VAL HA H 3.672 0.005 1 264 50 50 VAL HB H 2.400 0.019 1 265 50 50 VAL HG1 H 0.865 0.017 2 266 50 50 VAL HG2 H 0.916 0.030 2 267 50 50 VAL N N 126.035 0.033 1 268 51 51 LYS H H 9.404 0.010 1 269 51 51 LYS HA H 4.617 0.013 1 270 51 51 LYS HB2 H 1.750 0.011 1 271 51 51 LYS HB3 H 1.750 0.011 1 272 51 51 LYS N N 132.567 0.030 1 273 52 52 GLU H H 7.835 0.006 1 274 52 52 GLU HA H 4.548 0.014 1 275 52 52 GLU HB2 H 1.831 0.034 1 276 52 52 GLU HB3 H 1.831 0.034 1 277 52 52 GLU HG2 H 2.192 0.013 1 278 52 52 GLU HG3 H 2.192 0.013 1 279 52 52 GLU N N 114.290 0.017 1 280 53 53 LEU H H 9.245 0.004 1 281 53 53 LEU HA H 4.671 0.010 1 282 53 53 LEU HB2 H 1.934 0.018 1 283 53 53 LEU HB3 H 1.944 0.016 1 284 53 53 LEU HD1 H 1.017 0.010 2 285 53 53 LEU HD2 H 1.139 0.015 2 286 53 53 LEU HG H 1.751 0.024 1 287 53 53 LEU N N 126.224 0.047 1 288 54 54 LYS H H 7.816 0.005 1 289 54 54 LYS HA H 4.632 0.029 1 290 54 54 LYS HB2 H 1.153 0.002 2 291 54 54 LYS HB3 H 1.948 0.002 2 292 54 54 LYS HD2 H 1.615 0.003 2 293 54 54 LYS HD3 H 1.746 0.002 2 294 54 54 LYS HG2 H 0.915 0.002 2 295 54 54 LYS HG3 H 1.153 0.002 2 296 54 54 LYS N N 118.189 0.030 1 297 55 55 VAL H H 7.145 0.004 1 298 55 55 VAL HA H 4.740 0.018 1 299 55 55 VAL HB H 2.331 0.016 1 300 55 55 VAL HG1 H 0.909 0.012 2 301 55 55 VAL HG2 H 1.045 0.012 2 302 55 55 VAL N N 108.573 0.015 1 303 56 56 ASN H H 8.970 0.006 1 304 56 56 ASN HA H 5.003 0.006 1 305 56 56 ASN HB2 H 2.580 0.007 2 306 56 56 ASN HB3 H 2.783 0.006 2 307 56 56 ASN HD21 H 6.973 0.004 1 308 56 56 ASN HD22 H 7.978 0.006 1 309 56 56 ASN N N 118.276 0.013 1 310 56 56 ASN ND2 N 114.588 0.038 1 311 57 57 VAL H H 8.721 0.011 1 312 57 57 VAL HA H 3.277 0.006 1 313 57 57 VAL HB H 1.917 0.007 1 314 57 57 VAL HG1 H 0.979 0.014 2 315 57 57 VAL HG2 H 1.019 0.011 2 316 57 57 VAL N N 119.437 0.018 1 317 58 58 GLY H H 9.282 0.006 1 318 58 58 GLY HA2 H 3.491 0.004 2 319 58 58 GLY HA3 H 4.485 0.007 2 320 58 58 GLY N N 116.296 0.011 1 321 59 59 ASP H H 8.035 0.008 1 322 59 59 ASP HA H 4.600 0.004 1 323 59 59 ASP HB2 H 2.537 0.011 2 324 59 59 ASP HB3 H 2.849 0.009 2 325 59 59 ASP N N 121.238 0.022 1 326 60 60 LYS H H 8.577 0.007 1 327 60 60 LYS HA H 4.648 0.010 1 328 60 60 LYS HB2 H 1.760 0.023 1 329 60 60 LYS HB3 H 1.760 0.023 1 330 60 60 LYS HD2 H 1.679 0.002 1 331 60 60 LYS HD3 H 1.679 0.002 1 332 60 60 LYS HE2 H 2.949 0.002 1 333 60 60 LYS HE3 H 2.949 0.002 1 334 60 60 LYS HG2 H 1.409 0.009 1 335 60 60 LYS HG3 H 1.409 0.009 1 336 60 60 LYS N N 121.491 0.035 1 337 61 61 VAL H H 8.939 0.007 1 338 61 61 VAL HA H 4.461 0.003 1 339 61 61 VAL HB H 1.866 0.011 1 340 61 61 VAL HG1 H 0.531 0.005 2 341 61 61 VAL HG2 H 0.778 0.006 2 342 61 61 VAL N N 121.545 0.041 1 343 62 62 LYS H H 8.182 0.008 1 344 62 62 LYS HA H 4.569 0.006 1 345 62 62 LYS HB2 H 1.882 0.007 1 346 62 62 LYS HB3 H 1.880 0.007 1 347 62 62 LYS HD2 H 1.656 0.002 1 348 62 62 LYS HD3 H 1.656 0.002 1 349 62 62 LYS HG2 H 1.451 0.004 1 350 62 62 LYS HG3 H 1.451 0.004 1 351 62 62 LYS N N 122.901 0.026 1 352 63 63 THR H H 8.399 0.004 1 353 63 63 THR HA H 3.932 0.008 1 354 63 63 THR HB H 3.288 0.003 1 355 63 63 THR HG2 H 1.139 0.007 1 356 63 63 THR N N 118.278 0.015 1 357 64 64 GLY H H 9.075 0.005 1 358 64 64 GLY HA2 H 3.289 0.005 2 359 64 64 GLY HA3 H 3.618 0.002 2 360 64 64 GLY N N 115.336 0.021 1 361 65 65 SER H H 8.207 0.005 1 362 65 65 SER HA H 4.339 0.006 1 363 65 65 SER HB2 H 3.907 0.012 1 364 65 65 SER HB3 H 3.906 0.011 1 365 65 65 SER N N 117.597 0.052 1 366 66 66 LEU H H 8.666 0.005 1 367 66 66 LEU HA H 4.213 0.009 1 368 66 66 LEU HB2 H 1.590 0.004 1 369 66 66 LEU HB3 H 1.590 0.004 1 370 66 66 LEU HD1 H 0.848 0.002 1 371 66 66 LEU HD2 H 0.848 0.002 1 372 66 66 LEU HG H 1.588 0.003 1 373 66 66 LEU N N 124.519 0.014 1 374 67 67 ILE H H 8.663 0.008 1 375 67 67 ILE HA H 4.853 0.007 1 376 67 67 ILE HB H 1.938 0.010 1 377 67 67 ILE HD1 H 0.766 0.006 1 378 67 67 ILE HG12 H 1.194 0.006 2 379 67 67 ILE HG13 H 1.598 0.004 2 380 67 67 ILE HG2 H 0.906 0.005 1 381 67 67 ILE N N 115.104 0.021 1 382 68 68 MET H H 7.736 0.004 1 383 68 68 MET HA H 4.877 0.015 1 384 68 68 MET HB2 H 1.939 0.013 1 385 68 68 MET HB3 H 1.942 0.014 1 386 68 68 MET HG2 H 2.392 0.021 1 387 68 68 MET HG3 H 2.392 0.021 1 388 68 68 MET N N 118.031 0.028 1 389 69 69 ILE H H 8.735 0.007 1 390 69 69 ILE HA H 4.853 0.010 1 391 69 69 ILE HB H 1.791 0.011 1 392 69 69 ILE HD1 H 1.016 0.011 1 393 69 69 ILE HG12 H 1.152 0.008 1 394 69 69 ILE HG13 H 1.152 0.008 1 395 69 69 ILE HG2 H 0.921 0.045 1 396 69 69 ILE N N 118.189 0.012 1 397 70 70 PHE H H 9.447 0.009 1 398 70 70 PHE HA H 5.895 0.006 1 399 70 70 PHE HB2 H 3.144 0.009 1 400 70 70 PHE HB3 H 3.144 0.009 1 401 70 70 PHE HD1 H 6.954 0.004 3 402 70 70 PHE HD2 H 6.954 0.004 3 403 70 70 PHE HE1 H 7.393 0.004 3 404 70 70 PHE HE2 H 7.393 0.004 3 405 70 70 PHE HZ H 6.899 0.003 1 406 70 70 PHE N N 127.483 0.015 1 407 71 71 GLU H H 9.633 0.008 1 408 71 71 GLU HA H 5.109 0.008 1 409 71 71 GLU HB2 H 1.750 0.006 2 410 71 71 GLU HB3 H 1.942 0.017 2 411 71 71 GLU HG2 H 1.949 0.014 2 412 71 71 GLU HG3 H 2.196 0.004 2 413 71 71 GLU N N 121.073 0.031 1 414 72 72 VAL H H 8.756 0.005 1 415 72 72 VAL HA H 4.669 0.006 1 416 72 72 VAL HB H 2.209 0.009 1 417 72 72 VAL HG1 H 0.839 0.005 2 418 72 72 VAL HG2 H 1.053 0.008 2 419 72 72 VAL N N 121.923 0.028 1 420 73 73 GLU H H 8.495 0.004 1 421 73 73 GLU HA H 4.374 0.004 1 422 73 73 GLU HB2 H 1.940 0.005 2 423 73 73 GLU HB3 H 2.039 0.002 2 424 73 73 GLU HG2 H 2.256 0.022 1 425 73 73 GLU HG3 H 2.256 0.022 1 426 73 73 GLU N N 122.566 0.018 1 427 74 74 GLY H H 8.462 0.003 1 428 74 74 GLY HA2 H 3.929 0.016 1 429 74 74 GLY HA3 H 3.929 0.016 1 430 74 74 GLY N N 110.596 0.033 1 431 75 75 ALA H H 8.168 0.006 1 432 75 75 ALA HA H 4.320 0.001 1 433 75 75 ALA HB H 1.350 0.002 1 434 75 75 ALA N N 123.148 0.008 1 435 83 83 LYS H H 8.334 0.004 1 436 83 83 LYS HA H 4.318 0.002 1 437 83 83 LYS HB2 H 1.796 0.002 1 438 83 83 LYS HB3 H 1.796 0.002 1 439 83 83 LYS HG2 H 1.432 0.002 1 440 83 83 LYS HG3 H 1.432 0.002 1 441 83 83 LYS N N 120.883 0.022 1 442 84 84 GLN H H 8.533 0.004 1 443 84 84 GLN HA H 4.381 0.004 1 444 84 84 GLN HB2 H 1.996 0.002 2 445 84 84 GLN HB3 H 2.125 0.002 2 446 84 84 GLN HG2 H 2.382 0.002 1 447 84 84 GLN HG3 H 2.382 0.002 1 448 84 84 GLN N N 123.135 0.007 1 449 85 85 GLU H H 8.110 0.003 1 450 85 85 GLU HA H 4.161 0.002 1 451 85 85 GLU HB2 H 1.899 0.002 2 452 85 85 GLU HB3 H 2.071 0.002 2 453 85 85 GLU HG2 H 2.203 0.002 1 454 85 85 GLU HG3 H 2.203 0.002 1 455 85 85 GLU N N 127.797 0.025 1 stop_ save_