data_18782 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the QUA1 dimerization domain of pXqua, the Xenopus ortholog of Quaking. ; _BMRB_accession_number 18782 _BMRB_flat_file_name bmr18782.str _Entry_type original _Submission_date 2012-10-11 _Accession_date 2012-10-11 _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 Ali M. . . 2 Broadhurst Richard William. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "13C chemical shifts" 246 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-03 original BMRB . stop_ _Original_release_date 2015-07-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the QUA1 dimerization domain of pXqua, the Xenopus ortholog of Quaking ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23520467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ali M. . . 2 Broadhurst Richard William. . stop_ _Journal_abbreviation 'PLOS ONE' _Journal_name_full 'PLOS ONE' _Journal_volume 8 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e57345 _Page_last e57345 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of the QUA1 dimerization domain of pXqua, the Xenopus ortholog of Quaking.' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PROTEIN QUAKING-A' $PROTEIN_QUAKING-A stop_ _System_molecular_weight 6112.9886 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PROTEIN_QUAKING-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PROTEIN_QUAKING-A _Molecular_mass 6110.9728 _Mol_thiol_state 'not present' _Details 'CONTAINS AN EXTRA GS CLONING ARTEFACT AT THE N-TERMINUS' ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GSKEKPKPTPDYLMQLMNDK KLMSSLPNFSGIFTHLERLL DEEISRVRKDMY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 GLU 5 LYS 6 PRO 7 LYS 8 PRO 9 THR 10 PRO 11 ASP 12 TYR 13 LEU 14 MET 15 GLN 16 LEU 17 MET 18 ASN 19 ASP 20 LYS 21 LYS 22 LEU 23 MET 24 SER 25 SER 26 LEU 27 PRO 28 ASN 29 PHE 30 SER 31 GLY 32 ILE 33 PHE 34 THR 35 HIS 36 LEU 37 GLU 38 ARG 39 LEU 40 LEU 41 ASP 42 GLU 43 GLU 44 ILE 45 SER 46 ARG 47 VAL 48 ARG 49 LYS 50 ASP 51 MET 52 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2YMJ "Solution Structure Of The Qua1 Dimerization Domain Of Pxqua, The Xenopus Ortholog Of Quaking" 100.00 52 100.00 100.00 2.06e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PROTEIN_QUAKING-A 'AFRICAN CLAWED FROG' 8355 Eukaryota Metazoa Xenopus laevis 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 _Details $PROTEIN_QUAKING-A 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pMAT10-QUA1 'See published paper for details' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'uniformly 15N/13C labelled pXqua QUA1 domain, 1.0 mmol/L' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN_QUAKING-A 1.0 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_ARIA-CNS _Saveframe_category software _Name ARIA-CNS _Version any loop_ _Vendor _Address _Electronic_address 'Nilges et al' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'REFINEMENT DETAILS CAN BE FOUND' save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version any loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_[1H-15N]-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name [1H-15N]-HSQC _Sample_label $sample_1 save_ save_15N-TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _Sample_label $sample_1 save_ save_15N-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label $sample_1 save_ save_13C-NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _Sample_label $sample_1 save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [298], pressure [1], ionStrength [150.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.000 . mM pH 6.000 . pH pressure 1.000 . atm temperature 298.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl carbon' ppm 0.0 internal indirect . . . 1 TSP H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 TSP N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.1013291444 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2ymj/ebi/qua1_nmrstar3p1b_1.csdep.csh' loop_ _Experiment_label [1H-15N]-HSQC 15N-TOCSY-HSQC 15N-NOESY-HSQC 13C-NOESY-HSQC HNCA HN(CO)CA HNCACB CBCA(CO)NH HNCO HBHA(CO)NH HCCH-TOCSY 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 'PROTEIN QUAKING-A' _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 1 GLY HA2 H 3.906 . 1 2 1 1 GLY HA3 H 3.906 . 1 3 1 1 GLY CA C 43.488 . 1 4 2 2 SER HA H 4.496 0.012 1 5 2 2 SER HB2 H 3.887 0.009 1 6 2 2 SER HB3 H 3.887 0.009 1 7 2 2 SER C C 172.380 . 1 8 2 2 SER CA C 58.514 0.037 1 9 2 2 SER CB C 63.906 0.058 1 10 3 3 LYS H H 8.579 0.006 1 11 3 3 LYS HA H 4.351 0.012 1 12 3 3 LYS HB2 H 1.811 0.012 1 13 3 3 LYS HB3 H 1.811 0.012 1 14 3 3 LYS HG2 H 1.474 0.018 1 15 3 3 LYS HG3 H 1.474 0.018 1 16 3 3 LYS HD2 H 1.699 0.001 1 17 3 3 LYS HD3 H 1.699 0.001 1 18 3 3 LYS HE2 H 3.021 . 1 19 3 3 LYS HE3 H 3.021 . 1 20 3 3 LYS C C 174.127 . 1 21 3 3 LYS CA C 56.413 0.073 1 22 3 3 LYS CB C 32.849 0.045 1 23 3 3 LYS CG C 24.795 0.056 1 24 3 3 LYS CD C 29.131 0.044 1 25 3 3 LYS CE C 42.127 0.08 1 26 3 3 LYS N N 123.042 0.038 1 27 4 4 GLU H H 8.319 0.008 1 28 4 4 GLU HA H 4.259 0.01 1 29 4 4 GLU HB2 H 1.912 0.016 1 30 4 4 GLU HB3 H 1.912 0.016 1 31 4 4 GLU HG2 H 2.250 0.006 1 32 4 4 GLU HG3 H 2.250 0.006 1 33 4 4 GLU C C 173.741 . 1 34 4 4 GLU CA C 56.271 0.039 1 35 4 4 GLU CB C 30.515 0.046 1 36 4 4 GLU CG C 36.200 0.044 1 37 4 4 GLU N N 121.449 0.042 1 38 5 5 LYS H H 8.354 0.006 1 39 5 5 LYS HA H 4.513 0.006 1 40 5 5 LYS HB2 H 1.780 0.02 1 41 5 5 LYS HB3 H 1.780 0.02 1 42 5 5 LYS HG2 H 1.473 0.009 1 43 5 5 LYS HG3 H 1.473 0.009 1 44 5 5 LYS HD2 H 1.669 0.014 1 45 5 5 LYS HD3 H 1.669 0.014 1 46 5 5 LYS HE2 H 3.011 0.005 1 47 5 5 LYS HE3 H 3.011 0.005 1 48 5 5 LYS CA C 54.443 0.038 1 49 5 5 LYS CB C 32.283 0.126 1 50 5 5 LYS CG C 24.868 0.05 1 51 5 5 LYS CD C 29.436 . 1 52 5 5 LYS CE C 42.175 . 1 53 5 5 LYS N N 123.747 0.04 1 54 6 6 PRO HA H 4.245 0.008 1 55 6 6 PRO HB2 H 1.102 0.009 2 56 6 6 PRO HB3 H 1.914 0.012 2 57 6 6 PRO HG2 H 1.754 0.002 2 58 6 6 PRO HG3 H 1.620 0.012 2 59 6 6 PRO HD2 H 3.389 0.008 2 60 6 6 PRO HD3 H 3.849 0.007 2 61 6 6 PRO C C 173.959 . 1 62 6 6 PRO CA C 62.649 0.126 1 63 6 6 PRO CB C 31.570 0.066 1 64 6 6 PRO CG C 27.672 0.098 1 65 6 6 PRO CD C 50.832 0.014 1 66 7 7 LYS H H 8.263 0.009 1 67 7 7 LYS HA H 4.470 0.01 1 68 7 7 LYS HB2 H 1.761 0.011 1 69 7 7 LYS HB3 H 1.761 0.011 1 70 7 7 LYS HG2 H 1.550 0.029 1 71 7 7 LYS HG3 H 1.550 0.029 1 72 7 7 LYS HD2 H 1.706 0.014 1 73 7 7 LYS HD3 H 1.706 0.014 1 74 7 7 LYS HE2 H 3.019 . 1 75 7 7 LYS HE3 H 3.019 . 1 76 7 7 LYS CA C 54.392 0.061 1 77 7 7 LYS CB C 32.437 0.088 1 78 7 7 LYS CG C 24.962 0.001 1 79 7 7 LYS CD C 29.226 . 1 80 7 7 LYS CE C 42.253 . 1 81 7 7 LYS N N 122.786 0.035 1 82 8 8 PRO HA H 4.574 0.006 1 83 8 8 PRO HB2 H 2.152 0.009 1 84 8 8 PRO HB3 H 2.227 0.018 1 85 8 8 PRO HG2 H 2.050 0.025 1 86 8 8 PRO HD2 H 3.647 0.011 2 87 8 8 PRO HD3 H 3.959 0.015 2 88 8 8 PRO C C 172.457 . 1 89 8 8 PRO CA C 63.387 0.095 1 90 8 8 PRO CB C 31.587 0.263 1 91 8 8 PRO CG C 27.869 . 1 92 8 8 PRO CD C 50.507 0.045 1 93 9 9 THR H H 7.688 0.006 1 94 9 9 THR HA H 4.885 0.014 1 95 9 9 THR HB H 4.643 0.008 1 96 9 9 THR HG2 H 1.268 0.009 1 97 9 9 THR CA C 59.195 0.066 1 98 9 9 THR CB C 70.296 0.059 1 99 9 9 THR CG2 C 22.069 0.045 1 100 9 9 THR N N 114.913 0.055 1 101 10 10 PRO HA H 4.273 0.015 1 102 10 10 PRO HB2 H 2.032 0.017 2 103 10 10 PRO HB3 H 2.450 0.006 2 104 10 10 PRO HG2 H 2.054 0.019 2 105 10 10 PRO HG3 H 2.215 0.01 2 106 10 10 PRO HD2 H 3.893 0.011 1 107 10 10 PRO HD3 H 3.940 0.011 1 108 10 10 PRO C C 176.240 . 1 109 10 10 PRO CA C 65.399 0.02 1 110 10 10 PRO CB C 31.883 0.07 1 111 10 10 PRO CG C 28.024 0.036 1 112 10 10 PRO CD C 50.835 0.156 1 113 11 11 ASP H H 8.179 0.01 1 114 11 11 ASP HA H 4.481 0.007 1 115 11 11 ASP HB2 H 2.659 0.011 1 116 11 11 ASP HB3 H 2.659 0.011 1 117 11 11 ASP C C 175.361 . 1 118 11 11 ASP CA C 56.997 0.039 1 119 11 11 ASP CB C 40.616 0.045 1 120 11 11 ASP N N 116.540 0.038 1 121 12 12 TYR H H 7.983 0.009 1 122 12 12 TYR HA H 4.595 0.012 1 123 12 12 TYR HB2 H 2.998 0.009 2 124 12 12 TYR HB3 H 3.399 0.004 2 125 12 12 TYR HD1 H 6.927 0.007 3 126 12 12 TYR HD2 H 6.927 0.007 3 127 12 12 TYR HE1 H 5.657 0.008 3 128 12 12 TYR HE2 H 5.657 0.008 3 129 12 12 TYR C C 175.352 . 1 130 12 12 TYR CA C 58.675 0.055 1 131 12 12 TYR CB C 38.384 0.058 1 132 12 12 TYR CD1 C 132.432 0.081 3 133 12 12 TYR CD2 C 132.432 0.081 3 134 12 12 TYR CE1 C 117.364 0.045 3 135 12 12 TYR CE2 C 117.364 0.045 3 136 12 12 TYR N N 120.945 0.04 1 137 13 13 LEU H H 8.032 0.013 1 138 13 13 LEU HA H 3.797 0.015 1 139 13 13 LEU HB2 H 1.384 0.023 2 140 13 13 LEU HB3 H 2.018 0.01 2 141 13 13 LEU HG H 1.619 0.021 1 142 13 13 LEU HD1 H 0.899 0.019 1 143 13 13 LEU C C 175.946 . 1 144 13 13 LEU CA C 58.186 0.055 1 145 13 13 LEU CB C 40.764 0.069 1 146 13 13 LEU CG C 26.931 0.021 1 147 13 13 LEU CD1 C 23.582 0.056 1 148 13 13 LEU N N 117.467 0.041 1 149 14 14 MET H H 8.173 0.008 1 150 14 14 MET HA H 4.137 0.013 1 151 14 14 MET HB2 H 2.298 0.016 2 152 14 14 MET HB3 H 2.663 0.025 2 153 14 14 MET HG2 H 2.734 0.016 1 154 14 14 MET HG3 H 2.739 0.012 1 155 14 14 MET HE H 2.064 0.004 1 156 14 14 MET C C 176.865 . 1 157 14 14 MET CA C 58.785 0.083 1 158 14 14 MET CB C 32.093 0.068 1 159 14 14 MET CG C 32.052 0.055 1 160 14 14 MET CE C 15.784 0.022 1 161 14 14 MET N N 116.718 0.051 1 162 15 15 GLN H H 8.070 0.009 1 163 15 15 GLN HA H 4.307 0.01 1 164 15 15 GLN HB2 H 2.203 0.022 2 165 15 15 GLN HB3 H 2.784 0.011 2 166 15 15 GLN HG2 H 2.758 0.017 2 167 15 15 GLN HG3 H 3.042 0.014 2 168 15 15 GLN HE21 H 7.041 0.022 1 169 15 15 GLN HE22 H 7.699 0.007 1 170 15 15 GLN C C 177.687 . 1 171 15 15 GLN CA C 58.823 0.072 1 172 15 15 GLN CB C 28.618 0.07 1 173 15 15 GLN CG C 33.125 0.041 1 174 15 15 GLN CD C 178.767 . 1 175 15 15 GLN N N 118.888 0.049 1 176 15 15 GLN NE2 N 111.213 0.033 1 177 16 16 LEU H H 8.396 0.006 1 178 16 16 LEU HA H 4.074 0.018 1 179 16 16 LEU HB2 H 1.206 0.012 2 180 16 16 LEU HB3 H 1.969 0.022 2 181 16 16 LEU HG H 1.113 0.013 1 182 16 16 LEU HD1 H 0.114 0.009 2 183 16 16 LEU HD2 H 0.608 0.015 2 184 16 16 LEU C C 177.145 . 1 185 16 16 LEU CA C 58.121 0.07 1 186 16 16 LEU CB C 42.438 0.074 1 187 16 16 LEU CG C 26.416 0.053 1 188 16 16 LEU CD1 C 26.500 0.058 2 189 16 16 LEU CD2 C 22.389 0.044 2 190 16 16 LEU N N 120.932 0.038 1 191 17 17 MET H H 8.711 0.013 1 192 17 17 MET HA H 4.271 0.01 1 193 17 17 MET HB2 H 2.103 0.016 2 194 17 17 MET HB3 H 2.277 0.008 2 195 17 17 MET HG2 H 2.647 0.01 1 196 17 17 MET HG3 H 2.706 0.01 1 197 17 17 MET HE H 2.144 0.005 1 198 17 17 MET C C 177.340 . 1 199 17 17 MET CA C 57.419 0.07 1 200 17 17 MET CB C 30.536 0.055 1 201 17 17 MET CG C 31.968 0.034 1 202 17 17 MET CE C 17.187 0.02 1 203 17 17 MET N N 116.653 0.026 1 204 18 18 ASN H H 8.402 0.009 1 205 18 18 ASN HA H 4.649 0.01 1 206 18 18 ASN HB2 H 3.052 0.009 1 207 18 18 ASN HB3 H 3.052 0.009 1 208 18 18 ASN HD21 H 6.969 0.011 1 209 18 18 ASN HD22 H 8.035 0.007 1 210 18 18 ASN C C 175.392 . 1 211 18 18 ASN CA C 56.589 0.043 1 212 18 18 ASN CB C 38.102 0.054 1 213 18 18 ASN CG C 173.753 0.015 1 214 18 18 ASN N N 121.600 0.053 1 215 18 18 ASN ND2 N 113.450 0.095 1 216 19 19 ASP H H 8.121 0.009 1 217 19 19 ASP HA H 4.795 0.019 1 218 19 19 ASP HB2 H 2.613 0.011 2 219 19 19 ASP HB3 H 3.329 0.01 2 220 19 19 ASP C C 175.974 . 1 221 19 19 ASP CA C 58.602 0.049 1 222 19 19 ASP CB C 40.382 0.066 1 223 19 19 ASP N N 122.656 0.04 1 224 20 20 LYS H H 8.311 0.007 1 225 20 20 LYS HA H 3.919 0.006 1 226 20 20 LYS HB2 H 1.734 0.019 2 227 20 20 LYS HB3 H 2.276 0.007 2 228 20 20 LYS HG2 H 1.454 0.015 1 229 20 20 LYS HG3 H 1.454 0.015 1 230 20 20 LYS HD2 H 1.615 0.014 1 231 20 20 LYS HD3 H 1.609 0.012 1 232 20 20 LYS HE2 H 2.994 . 1 233 20 20 LYS HE3 H 2.994 . 1 234 20 20 LYS C C 176.306 . 1 235 20 20 LYS CA C 59.133 0.087 1 236 20 20 LYS CB C 32.348 0.009 1 237 20 20 LYS CG C 25.112 . 1 238 20 20 LYS CD C 28.952 . 1 239 20 20 LYS N N 120.267 0.03 1 240 21 21 LYS H H 8.440 0.009 1 241 21 21 LYS HA H 4.057 0.006 1 242 21 21 LYS HB2 H 2.042 0.019 1 243 21 21 LYS HB3 H 2.042 0.019 1 244 21 21 LYS HG2 H 1.539 . 1 245 21 21 LYS HG3 H 1.539 . 1 246 21 21 LYS HD2 H 1.741 . 1 247 21 21 LYS HD3 H 1.741 . 1 248 21 21 LYS HE2 H 2.998 . 1 249 21 21 LYS HE3 H 2.998 . 1 250 21 21 LYS C C 177.830 . 1 251 21 21 LYS CA C 59.402 0.086 1 252 21 21 LYS CB C 32.473 0.033 1 253 21 21 LYS CG C 24.923 0.005 1 254 21 21 LYS CD C 29.450 . 1 255 21 21 LYS CE C 42.137 . 1 256 21 21 LYS N N 121.643 0.043 1 257 22 22 LEU H H 8.362 0.014 1 258 22 22 LEU HA H 4.103 0.01 1 259 22 22 LEU HB2 H 1.357 0.015 2 260 22 22 LEU HB3 H 1.971 0.009 2 261 22 22 LEU HG H 1.597 0.007 1 262 22 22 LEU HD1 H 0.604 0.014 2 263 22 22 LEU HD2 H 0.730 0.005 2 264 22 22 LEU C C 177.391 . 1 265 22 22 LEU CA C 57.914 0.053 1 266 22 22 LEU CB C 42.015 0.064 1 267 22 22 LEU CG C 27.073 0.048 1 268 22 22 LEU CD1 C 23.492 0.054 2 269 22 22 LEU CD2 C 25.104 0.05 2 270 22 22 LEU N N 121.296 0.056 1 271 23 23 MET H H 8.427 0.011 1 272 23 23 MET HA H 4.011 0.013 1 273 23 23 MET HB2 H 2.162 0.02 1 274 23 23 MET HB3 H 2.162 0.02 1 275 23 23 MET HG2 H 2.060 0.007 1 276 23 23 MET HG3 H 2.060 0.007 1 277 23 23 MET HE H 1.750 0.009 1 278 23 23 MET C C 175.444 . 1 279 23 23 MET CA C 59.807 0.099 1 280 23 23 MET CB C 32.467 0.081 1 281 23 23 MET CG C 32.228 0.036 1 282 23 23 MET CE C 17.979 0.041 1 283 23 23 MET N N 118.787 0.044 1 284 24 24 SER H H 7.939 0.019 1 285 24 24 SER HA H 4.460 0.02 1 286 24 24 SER HB2 H 4.047 0.008 1 287 24 24 SER HB3 H 4.047 0.008 1 288 24 24 SER C C 172.494 . 1 289 24 24 SER CA C 60.365 0.065 1 290 24 24 SER CB C 63.627 0.105 1 291 24 24 SER N N 110.833 0.043 1 292 25 25 SER H H 7.853 0.009 1 293 25 25 SER HA H 4.583 0.009 1 294 25 25 SER HB2 H 4.030 0.009 1 295 25 25 SER HB3 H 4.030 0.009 1 296 25 25 SER C C 171.593 . 1 297 25 25 SER CA C 59.294 0.147 1 298 25 25 SER CB C 64.487 0.041 1 299 25 25 SER N N 115.491 0.044 1 300 26 26 LEU H H 7.522 0.009 1 301 26 26 LEU HA H 4.901 0.01 1 302 26 26 LEU HB2 H 1.650 0.02 2 303 26 26 LEU HB3 H 2.069 0.023 2 304 26 26 LEU HG H 0.914 0.019 1 305 26 26 LEU HD1 H 0.916 0.01 1 306 26 26 LEU CA C 52.565 0.08 1 307 26 26 LEU CB C 42.328 0.049 1 308 26 26 LEU CG C 26.520 0.083 1 309 26 26 LEU CD1 C 23.281 0.037 1 310 26 26 LEU N N 124.749 0.031 1 311 27 27 PRO HA H 4.466 0.012 1 312 27 27 PRO HB2 H 1.994 0.015 2 313 27 27 PRO HB3 H 2.366 0.006 2 314 27 27 PRO HG2 H 2.125 0.005 1 315 27 27 PRO HG3 H 2.125 0.005 1 316 27 27 PRO HD2 H 3.829 0.009 2 317 27 27 PRO HD3 H 4.049 0.009 2 318 27 27 PRO C C 175.455 . 1 319 27 27 PRO CA C 64.215 0.054 1 320 27 27 PRO CB C 31.837 0.068 1 321 27 27 PRO CG C 27.600 0.092 1 322 27 27 PRO CD C 50.953 0.049 1 323 28 28 ASN H H 8.934 0.009 1 324 28 28 ASN HA H 4.550 0.012 1 325 28 28 ASN HB2 H 2.694 0.008 2 326 28 28 ASN HB3 H 2.892 0.005 2 327 28 28 ASN HD21 H 6.875 0.016 1 328 28 28 ASN HD22 H 7.544 0.009 1 329 28 28 ASN C C 173.225 . 1 330 28 28 ASN CA C 54.358 0.036 1 331 28 28 ASN CB C 37.612 0.045 1 332 28 28 ASN CG C 175.386 0.014 1 333 28 28 ASN N N 115.245 0.039 1 334 28 28 ASN ND2 N 112.481 0.032 1 335 29 29 PHE H H 7.879 0.007 1 336 29 29 PHE HA H 4.446 0.012 1 337 29 29 PHE HB2 H 3.295 0.013 2 338 29 29 PHE HB3 H 3.400 0.016 2 339 29 29 PHE HD1 H 7.370 0.015 3 340 29 29 PHE HD2 H 7.370 0.015 3 341 29 29 PHE HE1 H 7.275 0.008 3 342 29 29 PHE HE2 H 7.275 0.008 3 343 29 29 PHE HZ H 7.013 0.012 1 344 29 29 PHE C C 174.160 . 1 345 29 29 PHE CA C 60.693 0.069 1 346 29 29 PHE CB C 40.729 0.064 1 347 29 29 PHE CD1 C 131.772 0.048 3 348 29 29 PHE CD2 C 131.772 0.048 3 349 29 29 PHE CE1 C 131.674 0.048 3 350 29 29 PHE CE2 C 131.674 0.048 3 351 29 29 PHE CZ C 129.548 0.077 1 352 29 29 PHE N N 118.628 0.053 1 353 30 30 SER H H 8.499 0.005 1 354 30 30 SER HA H 4.495 0.006 1 355 30 30 SER HB2 H 4.042 0.008 1 356 30 30 SER HB3 H 4.042 0.008 1 357 30 30 SER C C 173.392 . 1 358 30 30 SER CA C 60.116 0.079 1 359 30 30 SER CB C 63.276 0.101 1 360 30 30 SER N N 113.128 0.03 1 361 31 31 GLY H H 8.240 0.009 1 362 31 31 GLY HA2 H 3.853 0.009 2 363 31 31 GLY HA3 H 4.084 0.017 2 364 31 31 GLY C C 172.260 . 1 365 31 31 GLY CA C 45.663 0.039 1 366 31 31 GLY N N 109.566 0.037 1 367 32 32 ILE H H 7.377 0.014 1 368 32 32 ILE HA H 3.939 0.009 1 369 32 32 ILE HB H 1.426 0.011 1 370 32 32 ILE HG12 H 0.896 0.018 2 371 32 32 ILE HG13 H 0.960 0.023 2 372 32 32 ILE HG2 H 0.262 0.011 1 373 32 32 ILE HD1 H 0.639 0.022 1 374 32 32 ILE C C 173.276 . 1 375 32 32 ILE CA C 62.463 0.054 1 376 32 32 ILE CB C 38.981 0.06 1 377 32 32 ILE CG1 C 26.409 0.11 1 378 32 32 ILE CG2 C 17.043 0.067 1 379 32 32 ILE CD1 C 13.508 0.052 1 380 32 32 ILE N N 116.980 0.054 1 381 33 33 PHE H H 7.804 0.011 1 382 33 33 PHE HA H 4.624 0.006 1 383 33 33 PHE HB2 H 2.799 0.016 2 384 33 33 PHE HB3 H 2.936 0.012 2 385 33 33 PHE HD1 H 6.994 0.007 3 386 33 33 PHE HD2 H 6.994 0.007 3 387 33 33 PHE HE1 H 6.990 0.01 3 388 33 33 PHE HE2 H 6.990 0.01 3 389 33 33 PHE HZ H 6.662 0.014 1 390 33 33 PHE C C 174.337 . 1 391 33 33 PHE CA C 57.749 0.048 1 392 33 33 PHE CB C 41.050 0.043 1 393 33 33 PHE CD1 C 132.104 0.15 3 394 33 33 PHE CD2 C 132.104 0.15 3 395 33 33 PHE CE1 C 131.737 0.089 3 396 33 33 PHE CE2 C 131.737 0.089 3 397 33 33 PHE CZ C 128.654 0.072 1 398 33 33 PHE N N 117.792 0.076 1 399 34 34 THR H H 11.499 0.016 1 400 34 34 THR HA H 4.087 0.008 1 401 34 34 THR HB H 3.880 0.014 1 402 34 34 THR HG2 H 0.525 0.01 1 403 34 34 THR C C 174.045 . 1 404 34 34 THR CA C 66.278 0.048 1 405 34 34 THR CB C 69.735 0.067 1 406 34 34 THR CG2 C 21.353 0.08 1 407 34 34 THR N N 123.405 0.053 1 408 35 35 HIS H H 10.847 0.013 1 409 35 35 HIS HA H 5.050 0.014 1 410 35 35 HIS HB2 H 2.869 0.016 2 411 35 35 HIS HB3 H 3.153 0.011 2 412 35 35 HIS HD2 H 6.576 0.013 1 413 35 35 HIS HE1 H 8.008 0.009 1 414 35 35 HIS C C 174.284 . 1 415 35 35 HIS CA C 57.715 0.031 1 416 35 35 HIS CB C 34.260 0.073 1 417 35 35 HIS CD2 C 117.327 0.126 1 418 35 35 HIS CE1 C 140.598 0.047 1 419 35 35 HIS N N 120.380 0.079 1 420 36 36 LEU H H 6.941 0.015 1 421 36 36 LEU HA H 3.827 0.011 1 422 36 36 LEU HB2 H 1.319 0.012 1 423 36 36 LEU HB3 H 1.319 0.012 1 424 36 36 LEU HG H 1.475 0.013 1 425 36 36 LEU HD1 H 0.325 0.013 2 426 36 36 LEU HD2 H 0.492 0.013 2 427 36 36 LEU C C 174.402 . 1 428 36 36 LEU CA C 59.086 0.057 1 429 36 36 LEU CB C 43.202 0.064 1 430 36 36 LEU CG C 26.374 0.043 1 431 36 36 LEU CD1 C 24.754 0.043 2 432 36 36 LEU CD2 C 25.256 0.045 2 433 36 36 LEU N N 117.949 0.042 1 434 37 37 GLU H H 8.497 0.011 1 435 37 37 GLU HA H 3.721 0.011 1 436 37 37 GLU HB2 H 2.036 0.009 1 437 37 37 GLU HB3 H 2.036 0.009 1 438 37 37 GLU HG2 H 2.300 0.016 1 439 37 37 GLU HG3 H 2.300 0.016 1 440 37 37 GLU C C 175.093 . 1 441 37 37 GLU CA C 60.371 0.079 1 442 37 37 GLU CB C 29.411 0.066 1 443 37 37 GLU CG C 36.961 0.077 1 444 37 37 GLU N N 116.333 0.079 1 445 38 38 ARG H H 7.973 0.006 1 446 38 38 ARG HA H 4.221 0.014 1 447 38 38 ARG HB2 H 1.945 0.011 1 448 38 38 ARG HB3 H 2.018 0.011 1 449 38 38 ARG HG2 H 1.617 0.015 1 450 38 38 ARG HG3 H 1.617 0.015 1 451 38 38 ARG HD2 H 3.180 0.012 2 452 38 38 ARG HD3 H 3.435 0.012 2 453 38 38 ARG HE H 8.006 0.006 1 454 38 38 ARG HH11 H 7.495 0.004 1 455 38 38 ARG HH12 H 7.495 0.004 1 456 38 38 ARG HH21 H 7.110 0.001 1 457 38 38 ARG HH22 H 7.110 0.001 1 458 38 38 ARG C C 176.248 . 1 459 38 38 ARG CA C 59.620 0.052 1 460 38 38 ARG CB C 29.459 0.068 1 461 38 38 ARG CG C 27.037 0.097 1 462 38 38 ARG CD C 42.616 0.056 1 463 38 38 ARG CZ C 156.223 . 1 464 38 38 ARG N N 119.653 0.05 1 465 38 38 ARG NE N 113.064 0.03 1 466 39 39 LEU H H 8.209 0.011 1 467 39 39 LEU HA H 4.000 0.028 1 468 39 39 LEU HB2 H 1.177 0.012 2 469 39 39 LEU HB3 H 1.964 0.021 2 470 39 39 LEU HG H 2.032 0.006 1 471 39 39 LEU HD1 H 0.784 0.012 2 472 39 39 LEU HD2 H 0.851 0.024 2 473 39 39 LEU C C 178.295 . 1 474 39 39 LEU CA C 57.797 0.058 1 475 39 39 LEU CB C 41.201 0.056 1 476 39 39 LEU CG C 26.301 0.076 1 477 39 39 LEU CD1 C 26.053 0.075 2 478 39 39 LEU CD2 C 21.911 0.072 2 479 39 39 LEU N N 116.490 0.04 1 480 40 40 LEU H H 7.820 0.008 1 481 40 40 LEU HA H 4.090 0.008 1 482 40 40 LEU HB2 H 1.286 0.026 2 483 40 40 LEU HB3 H 2.133 0.017 2 484 40 40 LEU HG H 0.943 0.029 1 485 40 40 LEU HD1 H 0.944 0.021 2 486 40 40 LEU HD2 H 1.002 0.007 2 487 40 40 LEU C C 175.111 . 1 488 40 40 LEU CA C 57.951 0.064 1 489 40 40 LEU CB C 40.964 0.065 1 490 40 40 LEU CG C 25.950 0.121 1 491 40 40 LEU CD2 C 23.597 0.046 1 492 40 40 LEU N N 120.829 0.045 1 493 41 41 ASP H H 8.578 0.017 1 494 41 41 ASP HA H 4.359 0.009 1 495 41 41 ASP HB2 H 2.628 0.014 2 496 41 41 ASP HB3 H 2.896 0.011 2 497 41 41 ASP C C 177.834 . 1 498 41 41 ASP CA C 57.934 0.054 1 499 41 41 ASP CB C 39.979 0.083 1 500 41 41 ASP N N 120.723 0.05 1 501 42 42 GLU H H 9.043 0.009 1 502 42 42 GLU HA H 4.046 0.007 1 503 42 42 GLU HB2 H 2.059 0.011 1 504 42 42 GLU HG2 H 2.317 0.009 1 505 42 42 GLU HG3 H 2.495 0.01 1 506 42 42 GLU C C 176.926 . 1 507 42 42 GLU CA C 59.465 0.069 1 508 42 42 GLU CB C 29.413 0.053 1 509 42 42 GLU CG C 37.199 0.073 1 510 42 42 GLU N N 120.066 0.047 1 511 43 43 GLU H H 7.674 0.006 1 512 43 43 GLU HA H 4.841 0.02 1 513 43 43 GLU HB2 H 2.041 0.019 1 514 43 43 GLU HB3 H 2.037 0.016 1 515 43 43 GLU HG2 H 2.261 0.014 2 516 43 43 GLU HG3 H 2.465 0.009 2 517 43 43 GLU C C 175.723 . 1 518 43 43 GLU CA C 58.204 0.083 1 519 43 43 GLU CB C 28.677 0.096 1 520 43 43 GLU CG C 34.306 0.083 1 521 43 43 GLU N N 123.046 0.04 1 522 44 44 ILE H H 8.661 0.008 1 523 44 44 ILE HA H 3.263 0.01 1 524 44 44 ILE HB H 1.924 0.009 1 525 44 44 ILE HG12 H 0.688 0.026 2 526 44 44 ILE HG13 H 1.778 0.014 2 527 44 44 ILE HG2 H 0.841 0.007 1 528 44 44 ILE HD1 H 0.848 0.008 1 529 44 44 ILE C C 175.171 . 1 530 44 44 ILE CA C 66.839 0.072 1 531 44 44 ILE CB C 38.238 0.037 1 532 44 44 ILE CG1 C 32.746 0.066 1 533 44 44 ILE CG2 C 17.122 0.046 1 534 44 44 ILE CD1 C 13.834 0.026 1 535 44 44 ILE N N 120.612 0.046 1 536 45 45 SER H H 8.149 0.007 1 537 45 45 SER HA H 4.094 0.011 1 538 45 45 SER HB2 H 3.951 0.006 1 539 45 45 SER C C 174.422 . 1 540 45 45 SER CA C 62.050 0.057 1 541 45 45 SER CB C 62.863 0.082 1 542 45 45 SER N N 112.496 0.051 1 543 46 46 ARG H H 7.959 0.01 1 544 46 46 ARG HA H 3.978 0.018 1 545 46 46 ARG HB2 H 2.024 0.024 1 546 46 46 ARG HB3 H 2.024 0.024 1 547 46 46 ARG HG2 H 1.640 0.01 1 548 46 46 ARG HG3 H 1.780 . 1 549 46 46 ARG HD2 H 3.105 0.009 2 550 46 46 ARG HD3 H 3.375 0.001 2 551 46 46 ARG HE H 7.888 0.004 1 552 46 46 ARG HH12 H 7.033 . 1 553 46 46 ARG HH22 H 7.033 . 1 554 46 46 ARG C C 176.118 . 1 555 46 46 ARG CA C 59.669 0.068 1 556 46 46 ARG CB C 30.505 0.074 1 557 46 46 ARG CG C 27.898 0.104 1 558 46 46 ARG CD C 43.471 0.06 1 559 46 46 ARG CZ C 157.167 . 1 560 46 46 ARG N N 121.714 0.041 1 561 46 46 ARG NE N 115.562 0.05 1 562 47 47 VAL H H 8.393 0.009 1 563 47 47 VAL HA H 3.522 0.008 1 564 47 47 VAL HB H 2.021 0.01 1 565 47 47 VAL HG1 H 0.866 0.016 2 566 47 47 VAL HG2 H 0.989 0.008 2 567 47 47 VAL C C 175.237 . 1 568 47 47 VAL CA C 66.434 0.045 1 569 47 47 VAL CB C 31.515 0.077 1 570 47 47 VAL CG1 C 22.734 0.068 2 571 47 47 VAL CG2 C 24.874 0.029 2 572 47 47 VAL N N 119.517 0.042 1 573 48 48 ARG H H 8.451 0.01 1 574 48 48 ARG HA H 3.937 0.011 1 575 48 48 ARG HB2 H 1.882 0.01 1 576 48 48 ARG HB3 H 1.882 0.01 1 577 48 48 ARG HG2 H 1.626 0.014 2 578 48 48 ARG HG3 H 1.886 0.004 2 579 48 48 ARG HD2 H 3.175 0.012 1 580 48 48 ARG HD3 H 3.175 0.012 1 581 48 48 ARG HE H 7.076 0.006 1 582 48 48 ARG C C 176.370 . 1 583 48 48 ARG CA C 59.937 0.078 1 584 48 48 ARG CB C 30.529 0.056 1 585 48 48 ARG CG C 28.839 0.077 1 586 48 48 ARG CD C 43.655 0.055 1 587 48 48 ARG CZ C 157.246 . 1 588 48 48 ARG N N 116.770 0.037 1 589 48 48 ARG NE N 115.950 0.028 1 590 49 49 LYS H H 7.634 0.009 1 591 49 49 LYS HA H 4.112 0.012 1 592 49 49 LYS HB2 H 1.935 0.011 1 593 49 49 LYS HB3 H 1.935 0.011 1 594 49 49 LYS HG2 H 1.559 0.018 1 595 49 49 LYS HG3 H 1.559 0.018 1 596 49 49 LYS HD2 H 1.711 0.021 1 597 49 49 LYS HD3 H 1.711 0.021 1 598 49 49 LYS HE2 H 3.016 0.016 1 599 49 49 LYS HE3 H 3.016 0.016 1 600 49 49 LYS C C 175.471 . 1 601 49 49 LYS CA C 58.613 0.055 1 602 49 49 LYS CB C 32.348 0.038 1 603 49 49 LYS CG C 24.825 0.109 1 604 49 49 LYS CD C 29.326 0.037 1 605 49 49 LYS CE C 42.168 0.057 1 606 49 49 LYS N N 117.101 0.035 1 607 50 50 ASP H H 7.835 0.009 1 608 50 50 ASP HA H 4.784 0.01 1 609 50 50 ASP HB2 H 2.597 0.024 2 610 50 50 ASP HB3 H 2.811 0.004 2 611 50 50 ASP C C 174.166 . 1 612 50 50 ASP CA C 55.075 0.068 1 613 50 50 ASP CB C 41.456 0.082 1 614 50 50 ASP N N 117.471 0.055 1 615 51 51 MET H H 7.602 0.006 1 616 51 51 MET HA H 4.298 0.009 1 617 51 51 MET HB2 H 1.932 0.018 1 618 51 51 MET HB3 H 1.891 0.026 1 619 51 51 MET HG2 H 2.390 0.009 1 620 51 51 MET HG3 H 2.390 0.009 1 621 51 51 MET HE H 1.901 0.005 1 622 51 51 MET C C 172.621 . 1 623 51 51 MET CA C 56.797 0.055 1 624 51 51 MET CB C 33.852 0.05 1 625 51 51 MET CG C 31.539 0.079 1 626 51 51 MET CE C 16.888 0.075 1 627 51 51 MET N N 118.124 0.038 1 628 52 52 TYR H H 7.563 0.007 1 629 52 52 TYR HA H 4.470 0.008 1 630 52 52 TYR HB2 H 2.914 0.005 2 631 52 52 TYR HB3 H 3.156 0.006 2 632 52 52 TYR HD1 H 7.202 0.007 3 633 52 52 TYR HD2 H 7.202 0.007 3 634 52 52 TYR HE1 H 6.842 0.008 3 635 52 52 TYR HE2 H 6.842 0.008 3 636 52 52 TYR CA C 59.210 0.047 1 637 52 52 TYR CB C 39.636 0.033 1 638 52 52 TYR CD1 C 133.272 0.062 3 639 52 52 TYR CD2 C 133.272 0.062 3 640 52 52 TYR CE1 C 118.019 0.026 3 641 52 52 TYR CE2 C 118.019 0.026 3 642 52 52 TYR N N 124.656 0.04 1 stop_ save_