data_18248 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignments for the dually targeting peptide from Thr-tRNA synthetase ; _BMRB_accession_number 18248 _BMRB_flat_file_name bmr18248.str _Entry_type original _Submission_date 2012-02-09 _Accession_date 2012-02-09 _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 Ye Weihua . . 2 Spanning Erika . . 3 Unnerstale Sofia . . 4 Gotthold David . . 5 Glaser Elzbieta . . 6 Maler Lena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 231 "13C chemical shifts" 49 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-01 update author 'update entry citation' 2013-02-12 update BMRB 'update entry citation' 2012-08-27 original author 'original release' stop_ _Original_release_date 2015-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR investigations of the dual targeting peptide of Thr-tRNA synthetase and its interaction with the mitochondrial Tom20 receptor in Arabidopsisthaliana. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22863398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ye Weihua . . 2 Spanning Erika . . 3 Unnerstale Sofia . . 4 Gotthold David . . 5 Glaser Elzbieta . . 6 Maler Lena . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 279 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3738 _Page_last 3748 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ThrRS-dTP(2-60) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ThrRS-dTP $ThrRS-dTP(2-60) stop_ _System_molecular_weight 6600 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ThrRS-dTP(2-60) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ThrRS-dTP(2-60) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; ASSHSLLFSSSFLSKPSSFT SSLRRFVYLPTRQFWPRQRH GFSTVFAVATEPAISSSGP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 SER 3 4 SER 4 5 HIS 5 6 SER 6 7 LEU 7 8 LEU 8 9 PHE 9 10 SER 10 11 SER 11 12 SER 12 13 PHE 13 14 LEU 14 15 SER 15 16 LYS 16 17 PRO 17 18 SER 18 19 SER 19 20 PHE 20 21 THR 21 22 SER 22 23 SER 23 24 LEU 24 25 ARG 25 26 ARG 26 27 PHE 27 28 VAL 28 29 TYR 29 30 LEU 30 31 PRO 31 32 THR 32 33 ARG 33 34 GLN 34 35 PHE 35 36 TRP 36 37 PRO 37 38 ARG 38 39 GLN 39 40 ARG 40 41 HIS 41 42 GLY 42 43 PHE 43 44 SER 44 45 THR 45 46 VAL 46 47 PHE 47 48 ALA 48 49 VAL 49 50 ALA 50 51 THR 51 52 GLU 52 53 PRO 53 54 ALA 54 55 ILE 55 56 SER 56 57 SER 57 58 SER 58 59 GLY 59 60 PRO 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 GB AEC05873 "putative threonyl-tRNA synthetase / threonine--tRNA ligase [Arabidopsis thaliana]" 100.00 650 100.00 100.00 6.57e-32 REF NP_671778 "putative threonyl-tRNA synthetase / threonine--tRNA ligase [Arabidopsis thaliana]" 100.00 650 100.00 100.00 6.57e-32 SP F4IFC5 "RecName: Full=Threonine--tRNA ligase, chloroplastic/mitochondrial 2; AltName: Full=Protein EMBRYO DEFECTIVE 2761; AltName: Full" 100.00 650 100.00 100.00 6.57e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ThrRS-dTP(2-60) 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ThrRS-dTP(2-60) 'recombinant technology' . Escherichia coli . 'Glutathione S-transferas Gene Fusion Vector' pGEX-6p-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ThrRS-dTP(2-60) loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ThrRS-dTP(2-60) . uM 80 100 [U-15N] D2O 10 % . . '[U-100% 2H]' 'sodium phosphate' 50 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ThrRS-dTP(2-60) loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ThrRS-dTP(2-60) . uM 80 100 '[U-13C; U-15N]' D2O 10 % . . '[U-100% 2H]' 'sodium phosphate' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_2 save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH 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 TMS H 1 'methyl protons' ppm 0 external direct . . . 1 TMS N 15 'methyl protons' ppm 0 na indirect . . . 0.10132912 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' '3D 1H-15N NOESY' '3D 1H-15N 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 ThrRS-dTP _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 2 SER H H 8.27 0.01 5 2 3 2 SER HA H 4.35 0.01 5 3 3 2 SER HB2 H 3.79 0.01 5 4 3 2 SER HB3 H 3.79 0.01 5 5 3 2 SER N N 117.87 0.05 5 6 4 3 SER H H 8.20 0.01 5 7 4 3 SER HA H 4.32 0.01 5 8 4 3 SER N N 117.54 0.05 5 9 6 5 SER H H 8.27 0.01 1 10 6 5 SER HA H 4.40 0.01 1 11 6 5 SER HB2 H 3.79 0.01 1 12 6 5 SER HB3 H 3.79 0.01 1 13 6 5 SER CA C 58.56 0.2 1 14 6 5 SER N N 117.44 0.05 1 15 7 6 LEU H H 8.28 0.01 1 16 7 6 LEU HA H 4.26 0.01 1 17 7 6 LEU HB2 H 1.51 0.01 1 18 7 6 LEU HB3 H 1.51 0.01 1 19 7 6 LEU HD1 H 0.81 0.01 1 20 7 6 LEU HD2 H 0.81 0.01 1 21 7 6 LEU CA C 55.20 0.2 1 22 7 6 LEU N N 124.45 0.05 1 23 8 7 LEU H H 7.98 0.01 1 24 8 7 LEU HA H 4.17 0.01 1 25 8 7 LEU HB2 H 1.4 0.01 1 26 8 7 LEU HB3 H 1.4 0.01 1 27 8 7 LEU HD1 H 0.75 0.01 1 28 8 7 LEU HD2 H 0.75 0.01 1 29 8 7 LEU CA C 55.30 0.2 1 30 8 7 LEU N N 122.14 0.05 1 31 9 8 PHE H H 8.15 0.01 1 32 9 8 PHE HA H 4.53 0.01 1 33 9 8 PHE HB2 H 2.89 0.01 1 34 9 8 PHE HB3 H 2.89 0.01 1 35 9 8 PHE CA C 57.75 0.2 1 36 9 8 PHE N N 121.50 0.05 1 37 10 9 SER H H 8.06 0.01 1 38 10 9 SER HA H 4.34 0.01 1 39 10 9 SER HB2 H 3.75 0.01 1 40 10 9 SER HB3 H 3.75 0.01 1 41 10 9 SER CA C 58.32 0.2 1 42 10 9 SER N N 116.95 0.05 1 43 11 10 SER H H 8.24 0.01 5 44 11 10 SER HA H 4.34 0.01 5 45 11 10 SER HB2 H 3.75 0.01 5 46 11 10 SER HB3 H 3.75 0.01 5 47 11 10 SER N N 116.81 0.05 5 48 12 11 SER H H 8.36 0.01 5 49 12 11 SER HA H 4.32 0.01 5 50 12 11 SER HB2 H 3.78 0.01 5 51 12 11 SER HB3 H 3.78 0.01 5 52 12 11 SER CA C 58.51 0.2 1 53 12 11 SER N N 116.02 0.05 5 54 13 12 PHE H H 8.12 0.01 1 55 13 12 PHE HA H 4.51 0.01 1 56 13 12 PHE HB2 H 2.92 0.01 2 57 13 12 PHE HB3 H 3.03 0.01 2 58 13 12 PHE CA C 58.10 0.2 1 59 13 12 PHE N N 122.03 0.05 1 60 14 13 LEU H H 7.90 0.01 1 61 14 13 LEU HA H 4.24 0.01 1 62 14 13 LEU HB2 H 1.50 0.01 1 63 14 13 LEU HB3 H 1.50 0.01 1 64 14 13 LEU HD1 H 0.78 0.01 1 65 14 13 LEU HD2 H 0.78 0.01 1 66 14 13 LEU CA C 55.14 0.2 1 67 14 13 LEU N N 122.70 0.05 1 68 15 14 SER H H 8.03 0.01 1 69 15 14 SER HA H 4.31 0.01 1 70 15 14 SER HB2 H 3.76 0.01 1 71 15 14 SER HB3 H 3.76 0.01 1 72 15 14 SER CA C 58.34 0.2 1 73 15 14 SER N N 116.47 0.05 1 74 16 15 LYS H H 8.13 0.01 1 75 16 15 LYS HA H 4.53 0.01 1 76 16 15 LYS HB2 H 1.64 0.01 1 77 16 15 LYS HB3 H 1.64 0.01 1 78 16 15 LYS HG2 H 1.35 0.01 1 79 16 15 LYS HG3 H 1.35 0.01 1 80 16 15 LYS CA C 57.40 0.2 1 81 16 15 LYS N N 123.89 0.05 1 82 18 17 SER H H 8.42 0.01 5 83 18 17 SER HA H 4.35 0.01 5 84 18 17 SER HB2 H 3.77 0.01 5 85 18 17 SER HB3 H 3.77 0.01 5 86 18 17 SER N N 117.97 0.05 5 87 20 19 PHE H H 8.00 0.01 1 88 20 19 PHE HA H 4.52 0.01 1 89 20 19 PHE HB2 H 3.05 0.01 2 90 20 19 PHE HB3 H 2.94 0.01 2 91 20 19 PHE CA C 58.15 0.2 1 92 20 19 PHE N N 121.69 0.05 1 93 21 20 THR H H 7.99 0.01 1 94 21 20 THR HA H 4.24 0.01 1 95 21 20 THR HB H 4.10 0.01 1 96 21 20 THR HG2 H 1.12 0.01 1 97 21 20 THR CA C 61.68 0.2 1 98 21 20 THR N N 113.63 0.05 1 99 22 21 SER H H 8.13 0.01 1 100 22 21 SER HA H 4.30 0.01 1 101 22 21 SER HB2 H 3.82 0.01 1 102 22 21 SER HB3 H 3.82 0.01 1 103 22 21 SER CA C 58.97 0.2 1 104 22 21 SER N N 114.74 0.05 1 105 23 22 SER H H 8.17 0.01 5 106 23 22 SER HA H 4.33 0.01 5 107 23 22 SER HB2 H 3.73 0.01 5 108 23 22 SER HB3 H 3.73 0.01 5 109 23 22 SER CA C 58.85 0.2 1 110 23 22 SER N N 117.57 0.05 5 111 24 23 LEU H H 7.95 0.01 1 112 24 23 LEU HA H 4.23 0.01 1 113 24 23 LEU HB2 H 1.53 0.01 1 114 24 23 LEU HB3 H 1.53 0.01 1 115 24 23 LEU HD1 H 0.80 0.01 1 116 24 23 LEU HD2 H 0.80 0.01 1 117 24 23 LEU CA C 55.63 0.2 1 118 24 23 LEU N N 123.27 0.05 1 119 25 24 ARG H H 8.06 0.01 1 120 25 24 ARG HA H 4.18 0.01 1 121 25 24 ARG HB2 H 1.64 0.01 1 122 25 24 ARG HB3 H 1.64 0.01 1 123 25 24 ARG HG2 H 1.43 0.01 1 124 25 24 ARG HG3 H 1.43 0.01 1 125 25 24 ARG CA C 56.09 0.2 1 126 25 24 ARG N N 121.31 0.05 1 127 26 25 ARG H H 8.16 0.01 1 128 26 25 ARG HA H 4.08 0.01 1 129 26 25 ARG HB2 H 1.58 0.01 1 130 26 25 ARG HB3 H 1.58 0.01 1 131 26 25 ARG HG2 H 1.35 0.01 1 132 26 25 ARG HG3 H 1.35 0.01 1 133 26 25 ARG CA C 56.11 0.2 1 134 26 25 ARG N N 122.88 0.05 1 135 27 26 PHE H H 8.00 0.01 1 136 27 26 PHE HA H 4.51 0.01 1 137 27 26 PHE HB2 H 2.85 0.01 1 138 27 26 PHE HB3 H 2.85 0.01 1 139 27 26 PHE CA C 57.41 0.2 1 140 27 26 PHE N N 120.91 0.05 1 141 28 27 VAL H H 7.86 0.01 1 142 28 27 VAL HA H 3.95 0.01 1 143 28 27 VAL HB H 1.82 0.01 1 144 28 27 VAL HG1 H 0.74 0.01 1 145 28 27 VAL HG2 H 0.74 0.01 1 146 28 27 VAL CA C 62.08 0.2 1 147 28 27 VAL N N 122.40 0.05 1 148 29 28 TYR H H 8.19 0.01 1 149 29 28 TYR HA H 4.48 0.01 1 150 29 28 TYR HB2 H 2.85 0.01 1 151 29 28 TYR HB3 H 2.85 0.01 1 152 29 28 TYR CA C 57.60 0.2 1 153 29 28 TYR N N 124.70 0.05 1 154 30 29 LEU H H 8.03 0.01 1 155 30 29 LEU HA H 4.51 0.01 1 156 30 29 LEU HB2 H 1.43 0.01 1 157 30 29 LEU HB3 H 1.43 0.01 1 158 30 29 LEU HD1 H 0.79 0.01 1 159 30 29 LEU HD2 H 0.79 0.01 1 160 30 29 LEU CA C 52.49 0.2 1 161 30 29 LEU N N 126.58 0.05 1 162 31 30 PRO HA H 4.31 0.01 1 163 31 30 PRO HB2 H 1.87 0.01 4 164 31 30 PRO CA C 63.20 0.2 1 165 32 31 THR H H 8.00 0.01 1 166 32 31 THR HA H 4.25 0.01 1 167 32 31 THR HB H 4.12 0.01 1 168 32 31 THR HG2 H 1.12 0.01 1 169 32 31 THR CA C 61.98 0.2 1 170 32 31 THR N N 113.85 0.05 1 171 33 32 ARG H H 8.05 0.01 1 172 33 32 ARG HA H 4.17 0.01 1 173 33 32 ARG HB2 H 1.64 0.01 1 174 33 32 ARG HB3 H 1.64 0.01 1 175 33 32 ARG HG2 H 1.48 0.01 1 176 33 32 ARG HG3 H 1.48 0.01 1 177 33 32 ARG CA C 56.09 0.2 1 178 33 32 ARG N N 121.68 0.05 1 179 34 33 GLN H H 8.25 0.01 1 180 34 33 GLN HA H 4.23 0.01 1 181 34 33 GLN HB2 H 1.91 0.01 1 182 34 33 GLN HB3 H 1.91 0.01 1 183 34 33 GLN HG2 H 2.24 0.01 1 184 34 33 GLN HG3 H 2.24 0.01 1 185 34 33 GLN CA C 55.83 0.2 1 186 34 33 GLN N N 120.59 0.05 1 187 35 34 PHE H H 8.04 0.01 1 188 35 34 PHE HA H 4.54 0.01 1 189 35 34 PHE HB2 H 2.97 0.01 1 190 35 34 PHE HB3 H 2.97 0.01 1 191 35 34 PHE CA C 57.48 0.2 1 192 35 34 PHE N N 120.53 0.05 1 193 36 35 TRP H H 8.05 0.01 1 194 36 35 TRP HA H 4.82 0.01 1 195 36 35 TRP HB2 H 3.17 0.01 2 196 36 35 TRP HB3 H 2.96 0.01 2 197 36 35 TRP CA C 54.74 0.2 1 198 36 35 TRP N N 124.45 0.05 1 199 37 36 PRO CA C 63.37 0.2 1 200 38 37 ARG H H 8.27 0.01 1 201 38 37 ARG HA H 4.18 0.01 1 202 38 37 ARG HB2 H 1.71 0.01 1 203 38 37 ARG HB3 H 1.71 0.01 1 204 38 37 ARG HG2 H 1.58 0.01 1 205 38 37 ARG HG3 H 1.58 0.01 1 206 38 37 ARG CA C 56.39 0.2 1 207 38 37 ARG N N 120.21 0.05 1 208 39 38 GLN H H 8.17 0.01 1 209 39 38 GLN HA H 4.10 0.01 1 210 39 38 GLN HB2 H 1.70 0.01 1 211 39 38 GLN HB3 H 1.70 0.01 1 212 39 38 GLN HG2 H 1.99 0.01 1 213 39 38 GLN HG3 H 1.99 0.01 1 214 39 38 GLN CA C 55.97 0.2 1 215 39 38 GLN N N 121.27 0.05 1 216 40 39 ARG H H 8.31 0.01 1 217 40 39 ARG HA H 4.19 0.01 1 218 40 39 ARG HB2 H 1.62 0.01 1 219 40 39 ARG HB3 H 1.62 0.01 1 220 40 39 ARG HG2 H 1.48 0.01 1 221 40 39 ARG HG3 H 1.48 0.01 1 222 40 39 ARG CA C 56.07 0.2 1 223 40 39 ARG N N 122.25 0.05 1 224 41 40 HIS H H 8.45 0.01 1 225 41 40 HIS HA H 4.69 0.01 1 226 41 40 HIS HB2 H 3.10 0.01 1 227 41 40 HIS HB3 H 3.10 0.01 1 228 41 40 HIS N N 120.01 0.05 1 229 42 41 GLY H H 8.33 0.01 1 230 42 41 GLY HA2 H 3.78 0.01 1 231 42 41 GLY HA3 H 3.78 0.01 1 232 42 41 GLY CA C 45.23 0.2 1 233 42 41 GLY N N 110.55 0.05 1 234 43 42 PHE H H 8.10 0.01 1 235 43 42 PHE HA H 4.58 0.01 1 236 43 42 PHE HB2 H 3.06 0.01 2 237 43 42 PHE HB3 H 2.95 0.01 2 238 43 42 PHE CA C 57.75 0.2 1 239 43 42 PHE N N 119.93 0.05 1 240 44 43 SER H H 8.20 0.01 1 241 44 43 SER HA H 4.42 0.01 1 242 44 43 SER HB2 H 3.74 0.01 1 243 44 43 SER HB3 H 3.74 0.01 1 244 44 43 SER CA C 58.56 0.2 1 245 44 43 SER N N 117.11 0.05 1 246 45 44 THR H H 8.09 0.01 1 247 45 44 THR HA H 4.28 0.01 1 248 45 44 THR HB H 4.14 0.01 1 249 45 44 THR HG2 H 1.04 0.01 1 250 45 44 THR CA C 61.93 0.2 1 251 45 44 THR N N 115.99 0.05 1 252 46 45 VAL H H 7.93 0.01 1 253 46 45 VAL HA H 3.97 0.01 1 254 46 45 VAL HB H 1.86 0.01 1 255 46 45 VAL HG1 H 0.72 0.01 1 256 46 45 VAL HG2 H 0.72 0.01 1 257 46 45 VAL CA C 62.32 0.2 1 258 46 45 VAL N N 121.49 0.05 1 259 47 46 PHE H H 8.08 0.01 1 260 47 46 PHE HA H 4.53 0.01 1 261 47 46 PHE HB2 H 3.01 0.01 2 262 47 46 PHE HB3 H 2.84 0.01 2 263 47 46 PHE CA C 57.47 0.2 1 264 47 46 PHE N N 123.38 0.05 1 265 48 47 ALA H H 8.05 0.01 1 266 48 47 ALA HA H 4.24 0.01 1 267 48 47 ALA HB H 1.24 0.01 1 268 48 47 ALA CA C 52.20 0.2 1 269 48 47 ALA N N 125.57 0.05 1 270 49 48 VAL H H 7.96 0.01 1 271 49 48 VAL HA H 4.01 0.01 1 272 49 48 VAL HB H 1.94 0.01 1 273 49 48 VAL HG1 H 0.85 0.01 1 274 49 48 VAL HG2 H 0.85 0.01 1 275 49 48 VAL CA C 62.08 0.2 1 276 49 48 VAL N N 119.19 0.05 1 277 50 49 ALA H H 8.31 0.01 1 278 50 49 ALA HA H 4.30 0.01 1 279 50 49 ALA HB H 1.31 0.01 1 280 50 49 ALA CA C 52.48 0.2 1 281 50 49 ALA N N 127.45 0.05 1 282 51 50 THR H H 7.97 0.01 1 283 51 50 THR HA H 4.21 0.01 1 284 51 50 THR HG2 H 1.09 0.01 1 285 51 50 THR CA C 61.68 0.2 1 286 51 50 THR N N 112.95 0.05 1 287 52 51 GLU H H 8.20 0.01 1 288 52 51 GLU HA H 4.52 0.01 1 289 52 51 GLU HB2 H 1.82 0.01 1 290 52 51 GLU HB3 H 1.82 0.01 1 291 52 51 GLU HG2 H 2.22 0.01 1 292 52 51 GLU HG3 H 2.22 0.01 1 293 52 51 GLU CA C 55.50 0.2 1 294 52 51 GLU N N 124.19 0.05 1 295 53 52 PRO HB2 H 1.81 0.01 4 296 53 52 PRO CA C 63.13 0.2 1 297 54 53 ALA H H 8.28 0.01 1 298 54 53 ALA HA H 4.24 0.01 1 299 54 53 ALA HB H 1.28 0.01 1 300 54 53 ALA CA C 52.35 0.2 1 301 54 53 ALA N N 124.17 0.05 1 302 55 54 ILE H H 8.04 0.01 1 303 55 54 ILE HA H 4.12 0.01 1 304 55 54 ILE HB H 1.77 0.01 1 305 55 54 ILE HG12 H 1.11 0.01 2 306 55 54 ILE HG13 H 0.82 0.01 2 307 55 54 ILE CA C 61.09 0.2 1 308 55 54 ILE N N 119.85 0.05 1 309 56 55 SER H H 8.30 0.01 1 310 56 55 SER HA H 4.44 0.01 1 311 56 55 SER HB2 H 3.79 0.01 1 312 56 55 SER HB3 H 3.79 0.01 1 313 56 55 SER CA C 58.13 0.2 1 314 56 55 SER N N 119.55 0.05 1 315 57 56 SER H H 8.29 0.01 1 316 57 56 SER HA H 4.44 0.01 1 317 57 56 SER HB2 H 3.80 0.01 1 318 57 56 SER HB3 H 3.80 0.01 1 319 57 56 SER CA C 58.44 0.2 1 320 57 56 SER N N 117.50 0.05 1 321 58 57 SER H H 8.33 0.01 1 322 58 57 SER HA H 4.45 0.01 1 323 58 57 SER HB2 H 3.82 0.01 1 324 58 57 SER HB3 H 3.82 0.01 1 325 58 57 SER CA C 58.39 0.2 1 326 58 57 SER N N 118.08 0.05 1 327 59 58 GLY H H 8.08 0.01 1 328 59 58 GLY HA2 H 3.99 0.01 1 329 59 58 GLY HA3 H 3.65 0.01 1 330 59 58 GLY CA C 44.42 0.2 1 331 59 58 GLY N N 111.07 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1,6,38,43,48,82,105 2,7,44,49,83,106 3,4,45,46,84,85,107,108 5,8,47,53,86,110 163 295 stop_ save_