data_25213 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIGH-RESOLUTION NMR STRUCTURES OF THE DOMAINS OF SACCHAROMYCES CEREVISIAE THO1 ; _BMRB_accession_number 25213 _BMRB_flat_file_name bmr25213.str _Entry_type original _Submission_date 2014-09-10 _Accession_date 2014-09-10 _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 Jacobsen J. O.B. . 2 Allen Mark D. . 3 Freund S. M.V. . 4 Bycroft M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 304 "13C chemical shifts" 175 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-15 original author . stop_ _Original_release_date 2014-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'HIGH-RESOLUTION NMR STRUCTURES OF THE DOMAINS OF SACCHAROMYCES CEREVISIAE THO1' _Citation_status 'in preparation' _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 Jacobsen J. O.B. . 2 Allen Mark D. . 3 Freund S. M.V. . 4 Bycroft M. . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'High-resolution NMR structures of the domains of Saccheromyces cerevisiae Tho1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PROTEIN THO1' $PROTEIN_THO1 stop_ _System_molecular_weight 5516.143 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PROTEIN_THO1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PROTEIN_THO1 _Molecular_mass 5516.143 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; SADYSSLTVVQLKDLLTKRN LSVGGLKNELVQRLIKDDEE SKGESEVSPQ ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 ASP 4 TYR 5 SER 6 SER 7 LEU 8 THR 9 VAL 10 VAL 11 GLN 12 LEU 13 LYS 14 ASP 15 LEU 16 LEU 17 THR 18 LYS 19 ARG 20 ASN 21 LEU 22 SER 23 VAL 24 GLY 25 GLY 26 LEU 27 LYS 28 ASN 29 GLU 30 LEU 31 VAL 32 GLN 33 ARG 34 LEU 35 ILE 36 LYS 37 ASP 38 ASP 39 GLU 40 GLU 41 SER 42 LYS 43 GLY 44 GLU 45 SER 46 GLU 47 VAL 48 SER 49 PRO 50 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 1H1J "The Sap Domain Is A Dna-Binding Domain Capable Of Binding SMAR DNA" 100.00 51 100.00 100.00 1.32e-24 PDB 2WQG "Sap Domain From Tho1: L31w (Fluorophore) Mutant" 100.00 51 98.00 98.00 4.28e-24 PDB 4UZW "High-resolution Nmr Structures Of The Domains Of Saccharomyces Cerevisiae Tho1" 100.00 50 100.00 100.00 1.27e-24 EMBL CAY79235 "Tho1p [Saccharomyces cerevisiae EC1118]" 98.00 218 97.96 97.96 1.20e-22 GB AAB64599 "Yer063wp [Saccharomyces cerevisiae]" 98.00 218 100.00 100.00 2.16e-23 GB AAS56105 "YER063W [Saccharomyces cerevisiae]" 98.00 218 100.00 100.00 2.16e-23 GB AHY75622 "Tho1p [Saccharomyces cerevisiae YJM993]" 98.00 218 100.00 100.00 2.16e-23 GB AJU40024 "Tho1p [Saccharomyces cerevisiae YJM693]" 98.00 218 100.00 100.00 2.16e-23 GB AJU40279 "Tho1p [Saccharomyces cerevisiae YJM969]" 98.00 218 100.00 100.00 2.16e-23 REF NP_010985 "Tho1p [Saccharomyces cerevisiae S288c]" 98.00 218 100.00 100.00 2.16e-23 SP P40040 "RecName: Full=Protein THO1" 98.00 218 100.00 100.00 2.16e-23 TPG DAA07722 "TPA: Tho1p [Saccharomyces cerevisiae S288c]" 98.00 218 100.00 100.00 2.16e-23 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PROTEIN_THO1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $PROTEIN_THO1 'recombinant technology' 'Escherichia coli' Escherichia coli . 'modified pRSETa' na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN_THO1 1.5 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Saveframe_category software _Name Ansig _Version any loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . 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_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details 'Refinement details can be found in the JRNL citation above.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_1H-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label $sample_1 save_ save_1H-DQF-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-DQF-COSY _Sample_label $sample_1 save_ save_1H-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [293], pressure [1], ionStrength [120.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120.000 . mM pH 6.500 . pH pressure 1.000 . atm temperature 293.000 . 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449519 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/4uzw/ebi/sap.dep.data.csh' loop_ _Software_label $CNS stop_ loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HNCACB CBCA(CO)NH HNCO HN(CA)CO HNHB 1H-NOESY 1H-DQF-COSY 1H-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 THO1' _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 SER HA H 4.330 0.01 1 2 1 1 SER HB2 H 3.785 0.01 1 3 1 1 SER HB3 H 3.785 0.01 1 4 1 1 SER C C 174.650 0.10 1 5 1 1 SER CA C 59.400 0.10 1 6 1 1 SER CB C 64.360 0.10 1 7 2 2 ALA H H 8.281 0.01 1 8 2 2 ALA HA H 4.065 0.01 1 9 2 2 ALA HB H 0.985 0.01 1 10 2 2 ALA C C 177.520 0.10 1 11 2 2 ALA CA C 52.790 0.10 1 12 2 2 ALA CB C 19.630 0.10 1 13 2 2 ALA N N 125.050 0.10 1 14 3 3 ASP H H 8.035 0.01 1 15 3 3 ASP HA H 4.534 0.01 1 16 3 3 ASP HB2 H 2.414 0.01 2 17 3 3 ASP HB3 H 2.579 0.01 2 18 3 3 ASP C C 177.750 0.10 1 19 3 3 ASP CA C 53.710 0.10 1 20 3 3 ASP CB C 40.730 0.10 1 21 3 3 ASP N N 118.870 0.10 1 22 4 4 TYR H H 8.035 0.01 1 23 4 4 TYR HA H 4.360 0.01 1 24 4 4 TYR HB2 H 3.194 0.01 1 25 4 4 TYR HB3 H 2.711 0.01 1 26 4 4 TYR HD1 H 6.882 0.01 1 27 4 4 TYR HD2 H 6.882 0.01 1 28 4 4 TYR HE1 H 6.641 0.01 1 29 4 4 TYR HE2 H 6.641 0.01 1 30 4 4 TYR C C 177.890 0.10 1 31 4 4 TYR CA C 59.610 0.10 1 32 4 4 TYR CB C 39.400 0.10 1 33 4 4 TYR N N 121.880 0.10 1 34 5 5 SER H H 8.291 0.01 1 35 5 5 SER HA H 4.023 0.01 1 36 5 5 SER HB2 H 3.984 0.01 1 37 5 5 SER HB3 H 3.984 0.01 1 38 5 5 SER C C 175.700 0.10 1 39 5 5 SER CA C 62.030 0.10 1 40 5 5 SER CB C 63.550 0.10 1 41 5 5 SER N N 111.630 0.10 1 42 6 6 SER H H 7.864 0.01 1 43 6 6 SER HA H 4.468 0.01 1 44 6 6 SER HB2 H 3.857 0.01 2 45 6 6 SER HB3 H 3.913 0.01 2 46 6 6 SER C C 174.830 0.10 1 47 6 6 SER CA C 59.340 0.10 1 48 6 6 SER CB C 64.340 0.10 1 49 6 6 SER N N 115.660 0.10 1 50 7 7 LEU H H 7.290 0.01 1 51 7 7 LEU HA H 4.502 0.01 1 52 7 7 LEU HB2 H 1.579 0.01 1 53 7 7 LEU HB3 H 1.890 0.01 1 54 7 7 LEU HG H 1.784 0.01 1 55 7 7 LEU HD1 H 0.965 0.01 2 56 7 7 LEU HD2 H 0.756 0.01 2 57 7 7 LEU C C 177.800 0.10 1 58 7 7 LEU CA C 55.050 0.10 1 59 7 7 LEU CB C 42.700 0.10 1 60 7 7 LEU CD1 C 24.480 0.10 1 61 7 7 LEU CD2 C 20.230 0.10 1 62 7 7 LEU N N 122.630 0.10 1 63 8 8 THR H H 8.670 0.01 1 64 8 8 THR HA H 4.423 0.01 1 65 8 8 THR HB H 4.714 0.01 1 66 8 8 THR HG2 H 1.304 0.01 1 67 8 8 THR C C 176.470 0.10 1 68 8 8 THR CA C 60.870 0.10 1 69 8 8 THR CB C 71.790 0.10 1 70 8 8 THR CG2 C 19.750 0.10 1 71 8 8 THR N N 109.730 0.10 1 72 9 9 VAL H H 8.763 0.01 1 73 9 9 VAL HA H 3.601 0.01 1 74 9 9 VAL HB H 2.086 0.01 1 75 9 9 VAL HG1 H 0.933 0.01 2 76 9 9 VAL HG2 H 1.066 0.01 2 77 9 9 VAL C C 177.960 0.10 1 78 9 9 VAL CA C 68.520 0.10 1 79 9 9 VAL CB C 31.900 0.10 1 80 9 9 VAL CG1 C 19.470 0.10 1 81 9 9 VAL CG2 C 21.470 0.10 1 82 9 9 VAL N N 119.300 0.10 1 83 10 10 VAL H H 7.738 0.01 1 84 10 10 VAL HA H 3.573 0.01 1 85 10 10 VAL HB H 1.903 0.01 1 86 10 10 VAL HG1 H 0.907 0.01 2 87 10 10 VAL HG2 H 1.025 0.01 2 88 10 10 VAL C C 179.200 0.10 1 89 10 10 VAL CA C 67.490 0.10 1 90 10 10 VAL CB C 32.450 0.10 1 91 10 10 VAL CG1 C 19.050 0.10 1 92 10 10 VAL CG2 C 20.650 0.10 1 93 10 10 VAL N N 117.620 0.10 1 94 11 11 GLN H H 7.524 0.01 1 95 11 11 GLN HA H 4.090 0.01 1 96 11 11 GLN HB2 H 1.923 0.01 1 97 11 11 GLN HB3 H 2.494 0.01 1 98 11 11 GLN HG2 H 2.440 0.01 2 99 11 11 GLN HG3 H 2.393 0.01 2 100 11 11 GLN HE21 H 6.723 0.01 1 101 11 11 GLN HE22 H 7.539 0.01 1 102 11 11 GLN C C 180.470 0.10 1 103 11 11 GLN CA C 59.340 0.10 1 104 11 11 GLN CB C 30.370 0.10 1 105 11 11 GLN N N 119.670 0.10 1 106 12 12 LEU H H 8.699 0.01 1 107 12 12 LEU HA H 3.848 0.01 1 108 12 12 LEU HB2 H 1.068 0.01 1 109 12 12 LEU HB3 H 2.064 0.01 1 110 12 12 LEU HG H 1.760 0.01 1 111 12 12 LEU HD1 H 0.758 0.01 2 112 12 12 LEU HD2 H 0.852 0.01 2 113 12 12 LEU C C 179.440 0.10 1 114 12 12 LEU CA C 58.910 0.10 1 115 12 12 LEU CB C 43.270 0.10 1 116 12 12 LEU CD1 C 25.490 0.10 1 117 12 12 LEU CD2 C 23.130 0.10 1 118 12 12 LEU N N 121.490 0.10 1 119 13 13 LYS H H 8.589 0.01 1 120 13 13 LYS HA H 3.893 0.01 1 121 13 13 LYS HB2 H 1.875 0.01 1 122 13 13 LYS HB3 H 1.875 0.01 1 123 13 13 LYS HG2 H 1.252 0.01 1 124 13 13 LYS HG3 H 1.252 0.01 1 125 13 13 LYS HD2 H 1.674 0.01 2 126 13 13 LYS HD3 H 1.579 0.01 2 127 13 13 LYS HE2 H 2.806 0.01 2 128 13 13 LYS HE3 H 2.982 0.01 2 129 13 13 LYS C C 179.780 0.10 1 130 13 13 LYS CA C 61.650 0.10 1 131 13 13 LYS CB C 32.660 0.10 1 132 13 13 LYS N N 117.610 0.10 1 133 14 14 ASP H H 7.963 0.01 1 134 14 14 ASP HA H 4.381 0.01 1 135 14 14 ASP HB2 H 2.699 0.01 2 136 14 14 ASP HB3 H 2.749 0.01 2 137 14 14 ASP C C 179.020 0.10 1 138 14 14 ASP CA C 58.310 0.10 1 139 14 14 ASP CB C 41.520 0.10 1 140 14 14 ASP N N 121.450 0.10 1 141 15 15 LEU H H 7.655 0.01 1 142 15 15 LEU HA H 3.990 0.01 1 143 15 15 LEU HB2 H 1.341 0.01 1 144 15 15 LEU HB3 H 1.957 0.01 1 145 15 15 LEU HG H 1.841 0.01 1 146 15 15 LEU HD1 H 0.936 0.01 2 147 15 15 LEU HD2 H 0.886 0.01 2 148 15 15 LEU C C 180.440 0.10 1 149 15 15 LEU CA C 58.610 0.10 1 150 15 15 LEU CB C 42.910 0.10 1 151 15 15 LEU CD1 C 23.930 0.10 1 152 15 15 LEU CD2 C 21.330 0.10 1 153 15 15 LEU N N 119.440 0.10 1 154 16 16 LEU H H 8.288 0.01 1 155 16 16 LEU HA H 3.603 0.01 1 156 16 16 LEU HB2 H 1.250 0.01 1 157 16 16 LEU HB3 H 1.805 0.01 1 158 16 16 LEU HG H 1.489 0.01 1 159 16 16 LEU HD1 H 0.969 0.01 2 160 16 16 LEU HD2 H 0.775 0.01 2 161 16 16 LEU C C 179.780 0.10 1 162 16 16 LEU CA C 59.270 0.10 1 163 16 16 LEU CB C 42.070 0.10 1 164 16 16 LEU CD1 C 26.030 0.10 1 165 16 16 LEU CD2 C 23.360 0.10 1 166 16 16 LEU N N 119.690 0.10 1 167 17 17 THR H H 8.461 0.01 1 168 17 17 THR HA H 3.982 0.01 1 169 17 17 THR HB H 4.342 0.01 1 170 17 17 THR HG2 H 1.212 0.01 1 171 17 17 THR C C 179.420 0.10 1 172 17 17 THR CA C 67.500 0.10 1 173 17 17 THR CB C 69.130 0.10 1 174 17 17 THR CG2 C 19.220 0.10 1 175 17 17 THR N N 116.450 0.10 1 176 18 18 LYS H H 7.803 0.01 1 177 18 18 LYS HA H 4.022 0.01 1 178 18 18 LYS HB2 H 1.935 0.01 2 179 18 18 LYS HB3 H 1.916 0.01 2 180 18 18 LYS HG2 H 1.467 0.01 2 181 18 18 LYS HG3 H 1.596 0.01 2 182 18 18 LYS HD2 H 1.590 0.01 1 183 18 18 LYS HD3 H 1.590 0.01 1 184 18 18 LYS HE2 H 2.935 0.01 1 185 18 18 LYS HE3 H 2.935 0.01 1 186 18 18 LYS C C 178.330 0.10 1 187 18 18 LYS CA C 59.900 0.10 1 188 18 18 LYS CB C 32.920 0.10 1 189 18 18 LYS N N 123.160 0.10 1 190 19 19 ARG H H 7.263 0.01 1 191 19 19 ARG HA H 4.283 0.01 1 192 19 19 ARG HB2 H 2.031 0.01 1 193 19 19 ARG HB3 H 1.482 0.01 1 194 19 19 ARG HG2 H 1.781 0.01 2 195 19 19 ARG HG3 H 1.585 0.01 2 196 19 19 ARG HD2 H 3.325 0.01 2 197 19 19 ARG HD3 H 2.649 0.01 2 198 19 19 ARG HE H 6.745 0.01 1 199 19 19 ARG C C 175.250 0.10 1 200 19 19 ARG CA C 56.370 0.10 1 201 19 19 ARG CB C 32.000 0.10 1 202 19 19 ARG N N 116.290 0.10 1 203 20 20 ASN H H 8.036 0.01 1 204 20 20 ASN HA H 4.344 0.01 1 205 20 20 ASN HB2 H 2.770 0.01 2 206 20 20 ASN HB3 H 3.073 0.01 2 207 20 20 ASN HD21 H 6.755 0.01 1 208 20 20 ASN HD22 H 7.524 0.01 1 209 20 20 ASN C C 174.580 0.10 1 210 20 20 ASN CA C 55.060 0.10 1 211 20 20 ASN CB C 37.700 0.10 1 212 20 20 ASN N N 115.360 0.10 1 213 21 21 LEU H H 7.911 0.01 1 214 21 21 LEU HA H 4.610 0.01 1 215 21 21 LEU HB2 H 1.186 0.01 1 216 21 21 LEU HB3 H 1.551 0.01 1 217 21 21 LEU HG H 1.486 0.01 1 218 21 21 LEU HD1 H 0.682 0.01 2 219 21 21 LEU HD2 H 0.812 0.01 2 220 21 21 LEU C C 176.300 0.10 1 221 21 21 LEU CA C 53.250 0.10 1 222 21 21 LEU CB C 46.160 0.10 1 223 21 21 LEU CD1 C 24.000 0.10 1 224 21 21 LEU CD2 C 20.540 0.10 1 225 21 21 LEU N N 117.720 0.10 1 226 22 22 SER H H 8.064 0.01 1 227 22 22 SER HA H 4.203 0.01 1 228 22 22 SER HB2 H 3.910 0.01 2 229 22 22 SER HB3 H 3.553 0.01 2 230 22 22 SER C C 176.880 0.10 1 231 22 22 SER CA C 58.870 0.10 1 232 22 22 SER CB C 64.320 0.10 1 233 22 22 SER N N 112.460 0.10 1 234 23 23 VAL H H 8.025 0.01 1 235 23 23 VAL HA H 4.341 0.01 1 236 23 23 VAL HB H 2.361 0.01 1 237 23 23 VAL HG1 H 0.929 0.01 2 238 23 23 VAL HG2 H 0.772 0.01 2 239 23 23 VAL C C 176.070 0.10 1 240 23 23 VAL CA C 61.250 0.10 1 241 23 23 VAL CB C 32.160 0.10 1 242 23 23 VAL CG1 C 20.330 0.10 1 243 23 23 VAL CG2 C 16.170 0.10 1 244 23 23 VAL N N 114.710 0.10 1 245 24 24 GLY H H 7.981 0.01 1 246 24 24 GLY HA2 H 4.001 0.01 2 247 24 24 GLY HA3 H 3.594 0.01 2 248 24 24 GLY C C 174.300 0.10 1 249 24 24 GLY CA C 45.950 0.10 1 250 24 24 GLY N N 108.790 0.10 1 251 25 25 GLY H H 8.089 0.01 1 252 25 25 GLY HA2 H 3.634 0.01 2 253 25 25 GLY HA3 H 4.494 0.01 2 254 25 25 GLY C C 174.930 0.10 1 255 25 25 GLY CA C 44.270 0.10 1 256 25 25 GLY N N 108.740 0.10 1 257 26 26 LEU H H 8.363 0.01 1 258 26 26 LEU HA H 4.362 0.01 1 259 26 26 LEU HB2 H 1.720 0.01 1 260 26 26 LEU HB3 H 1.720 0.01 1 261 26 26 LEU HG H 1.721 0.01 1 262 26 26 LEU HD1 H 0.924 0.01 2 263 26 26 LEU HD2 H 0.878 0.01 2 264 26 26 LEU C C 179.080 0.10 1 265 26 26 LEU CA C 54.710 0.10 1 266 26 26 LEU CB C 43.130 0.10 1 267 26 26 LEU CD1 C 23.450 0.10 1 268 26 26 LEU CD2 C 20.380 0.10 1 269 26 26 LEU N N 117.930 0.10 1 270 27 27 LYS H H 8.729 0.01 1 271 27 27 LYS HA H 3.622 0.01 1 272 27 27 LYS HB2 H 1.786 0.01 1 273 27 27 LYS HB3 H 1.786 0.01 1 274 27 27 LYS HG2 H 1.120 0.01 2 275 27 27 LYS HG3 H 1.249 0.01 2 276 27 27 LYS HD2 H 1.669 0.01 2 277 27 27 LYS HD3 H 1.601 0.01 2 278 27 27 LYS HE2 H 2.915 0.01 1 279 27 27 LYS HE3 H 2.915 0.01 1 280 27 27 LYS C C 177.980 0.10 1 281 27 27 LYS CA C 62.600 0.10 1 282 27 27 LYS CB C 32.750 0.10 1 283 27 27 LYS N N 120.460 0.10 1 284 28 28 ASN H H 8.800 0.01 1 285 28 28 ASN HA H 4.283 0.01 1 286 28 28 ASN HB2 H 2.707 0.01 1 287 28 28 ASN HB3 H 2.707 0.01 1 288 28 28 ASN HD21 H 6.978 0.01 1 289 28 28 ASN HD22 H 7.650 0.01 1 290 28 28 ASN C C 178.150 0.10 1 291 28 28 ASN CA C 57.280 0.10 1 292 28 28 ASN CB C 38.050 0.10 1 293 28 28 ASN N N 112.450 0.10 1 294 29 29 GLU H H 7.351 0.01 1 295 29 29 GLU HA H 3.986 0.01 1 296 29 29 GLU HB2 H 1.981 0.01 2 297 29 29 GLU HB3 H 2.363 0.01 2 298 29 29 GLU HG2 H 2.211 0.01 1 299 29 29 GLU HG3 H 2.211 0.01 1 300 29 29 GLU C C 179.790 0.10 1 301 29 29 GLU CA C 59.510 0.10 1 302 29 29 GLU CB C 30.150 0.10 1 303 29 29 GLU N N 119.380 0.10 1 304 30 30 LEU H H 7.809 0.01 1 305 30 30 LEU HA H 3.731 0.01 1 306 30 30 LEU HB2 H 1.169 0.01 1 307 30 30 LEU HB3 H 2.107 0.01 1 308 30 30 LEU HG H 1.667 0.01 1 309 30 30 LEU HD1 H 0.735 0.01 2 310 30 30 LEU HD2 H 0.339 0.01 2 311 30 30 LEU C C 178.970 0.10 1 312 30 30 LEU CA C 58.710 0.10 1 313 30 30 LEU CB C 41.550 0.10 1 314 30 30 LEU CD1 C 25.060 0.10 1 315 30 30 LEU CD2 C 19.780 0.10 1 316 30 30 LEU N N 120.360 0.10 1 317 31 31 VAL H H 7.886 0.01 1 318 31 31 VAL HA H 3.198 0.01 1 319 31 31 VAL HB H 2.062 0.01 1 320 31 31 VAL HG1 H 0.973 0.01 2 321 31 31 VAL HG2 H 0.941 0.01 2 322 31 31 VAL C C 178.300 0.10 1 323 31 31 VAL CA C 67.680 0.10 1 324 31 31 VAL CB C 32.790 0.10 1 325 31 31 VAL CG1 C 19.740 0.10 1 326 31 31 VAL CG2 C 21.890 0.10 1 327 31 31 VAL N N 116.800 0.10 1 328 32 32 GLN H H 7.750 0.01 1 329 32 32 GLN HA H 3.886 0.01 1 330 32 32 GLN HB2 H 2.059 0.01 1 331 32 32 GLN HB3 H 2.059 0.01 1 332 32 32 GLN HG2 H 2.469 0.01 1 333 32 32 GLN HG3 H 2.469 0.01 1 334 32 32 GLN HE21 H 6.907 0.01 1 335 32 32 GLN HE22 H 7.412 0.01 1 336 32 32 GLN C C 178.010 0.10 1 337 32 32 GLN CA C 59.040 0.10 1 338 32 32 GLN CB C 28.740 0.10 1 339 32 32 GLN N N 115.150 0.10 1 340 33 33 ARG H H 7.795 0.01 1 341 33 33 ARG HA H 3.883 0.01 1 342 33 33 ARG HB2 H 1.805 0.01 1 343 33 33 ARG HB3 H 2.010 0.01 1 344 33 33 ARG HG2 H 1.408 0.01 2 345 33 33 ARG HG3 H 1.680 0.01 2 346 33 33 ARG HD2 H 3.143 0.01 2 347 33 33 ARG HD3 H 3.383 0.01 2 348 33 33 ARG HE H 7.232 0.01 1 349 33 33 ARG HH11 H 6.274 0.01 1 350 33 33 ARG HH12 H 6.274 0.01 1 351 33 33 ARG HH21 H 6.274 0.01 1 352 33 33 ARG HH22 H 6.274 0.01 1 353 33 33 ARG C C 179.910 0.10 1 354 33 33 ARG CA C 60.350 0.10 1 355 33 33 ARG CB C 30.510 0.10 1 356 33 33 ARG N N 120.720 0.10 1 357 34 34 LEU H H 7.313 0.01 1 358 34 34 LEU HA H 3.650 0.01 1 359 34 34 LEU HB2 H 0.440 0.01 1 360 34 34 LEU HB3 H 1.294 0.01 1 361 34 34 LEU HG H 1.293 0.01 1 362 34 34 LEU HD1 H 0.351 0.01 2 363 34 34 LEU HD2 H 0.382 0.01 2 364 34 34 LEU C C 178.420 0.10 1 365 34 34 LEU CA C 58.690 0.10 1 366 34 34 LEU CB C 42.190 0.10 1 367 34 34 LEU CD1 C 25.160 0.10 1 368 34 34 LEU CD2 C 20.880 0.10 1 369 34 34 LEU N N 121.220 0.10 1 370 35 35 ILE H H 8.010 0.01 1 371 35 35 ILE HA H 3.784 0.01 1 372 35 35 ILE HB H 1.771 0.01 1 373 35 35 ILE HG12 H 1.976 0.01 2 374 35 35 ILE HG13 H 1.251 0.01 2 375 35 35 ILE HG2 H 0.935 0.01 1 376 35 35 ILE HD1 H 0.910 0.01 1 377 35 35 ILE C C 179.580 0.10 1 378 35 35 ILE CA C 66.290 0.10 1 379 35 35 ILE CB C 38.930 0.10 1 380 35 35 ILE CG2 C 14.950 0.10 1 381 35 35 ILE CD1 C 12.330 0.10 1 382 35 35 ILE N N 119.550 0.10 1 383 36 36 LYS H H 8.350 0.01 1 384 36 36 LYS HA H 4.060 0.01 1 385 36 36 LYS HB2 H 1.867 0.01 2 386 36 36 LYS HB3 H 1.773 0.01 2 387 36 36 LYS HG2 H 1.477 0.01 2 388 36 36 LYS HG3 H 1.408 0.01 2 389 36 36 LYS HD2 H 1.673 0.01 1 390 36 36 LYS HD3 H 1.673 0.01 1 391 36 36 LYS HE2 H 2.946 0.01 1 392 36 36 LYS HE3 H 2.946 0.01 1 393 36 36 LYS C C 179.330 0.10 1 394 36 36 LYS CA C 59.430 0.10 1 395 36 36 LYS CB C 32.420 0.10 1 396 36 36 LYS N N 119.290 0.10 1 397 37 37 ASP H H 7.571 0.01 1 398 37 37 ASP HA H 4.388 0.01 1 399 37 37 ASP HB2 H 2.530 0.01 2 400 37 37 ASP HB3 H 2.567 0.01 2 401 37 37 ASP C C 179.150 0.10 1 402 37 37 ASP CA C 58.660 0.10 1 403 37 37 ASP CB C 43.300 0.10 1 404 37 37 ASP N N 118.980 0.10 1 405 38 38 ASP H H 8.495 0.01 1 406 38 38 ASP HA H 4.319 0.01 1 407 38 38 ASP HB2 H 2.684 0.01 1 408 38 38 ASP HB3 H 3.224 0.01 1 409 38 38 ASP C C 179.410 0.10 1 410 38 38 ASP CA C 57.600 0.10 1 411 38 38 ASP CB C 40.290 0.10 1 412 38 38 ASP N N 119.710 0.10 1 413 39 39 GLU H H 8.032 0.01 1 414 39 39 GLU HA H 4.053 0.01 1 415 39 39 GLU HB2 H 2.097 0.01 1 416 39 39 GLU HB3 H 2.200 0.01 1 417 39 39 GLU HG2 H 2.258 0.01 2 418 39 39 GLU HG3 H 2.525 0.01 2 419 39 39 GLU C C 179.220 0.10 1 420 39 39 GLU CA C 59.150 0.10 1 421 39 39 GLU CB C 30.380 0.10 1 422 39 39 GLU N N 119.210 0.10 1 423 40 40 GLU H H 8.120 0.01 1 424 40 40 GLU HA H 4.184 0.01 1 425 40 40 GLU HB2 H 2.084 0.01 1 426 40 40 GLU HB3 H 2.084 0.01 1 427 40 40 GLU HG2 H 2.275 0.01 2 428 40 40 GLU HG3 H 2.474 0.01 2 429 40 40 GLU C C 178.440 0.10 1 430 40 40 GLU CA C 58.350 0.10 1 431 40 40 GLU CB C 30.530 0.10 1 432 40 40 GLU N N 119.010 0.10 1 433 41 41 SER H H 8.129 0.01 1 434 41 41 SER HA H 4.393 0.01 1 435 41 41 SER HB2 H 3.926 0.01 2 436 41 41 SER HB3 H 3.946 0.01 2 437 41 41 SER C C 175.700 0.10 1 438 41 41 SER CA C 59.850 0.10 1 439 41 41 SER CB C 64.160 0.10 1 440 41 41 SER N N 115.170 0.10 1 441 42 42 LYS H H 7.980 0.01 1 442 42 42 LYS HA H 4.299 0.01 1 443 42 42 LYS HB2 H 1.885 0.01 2 444 42 42 LYS HB3 H 1.820 0.01 2 445 42 42 LYS HG2 H 1.481 0.01 2 446 42 42 LYS HG3 H 1.432 0.01 2 447 42 42 LYS HD2 H 1.653 0.01 1 448 42 42 LYS HD3 H 1.653 0.01 1 449 42 42 LYS HE2 H 2.962 0.01 1 450 42 42 LYS HE3 H 2.962 0.01 1 451 42 42 LYS C C 177.900 0.10 1 452 42 42 LYS CA C 57.400 0.10 1 453 42 42 LYS CB C 33.230 0.10 1 454 42 42 LYS N N 122.220 0.10 1 455 43 43 GLY H H 8.242 0.01 1 456 43 43 GLY HA2 H 3.922 0.01 2 457 43 43 GLY HA3 H 3.950 0.01 2 458 43 43 GLY C C 174.940 0.10 1 459 43 43 GLY CA C 45.990 0.10 1 460 43 43 GLY N N 108.750 0.10 1 461 44 44 GLU H H 8.286 0.01 1 462 44 44 GLU HA H 4.301 0.01 1 463 44 44 GLU HB2 H 1.894 0.01 2 464 44 44 GLU HB3 H 2.044 0.01 2 465 44 44 GLU HG2 H 2.215 0.01 2 466 44 44 GLU HG3 H 2.245 0.01 2 467 44 44 GLU C C 177.230 0.10 1 468 44 44 GLU CA C 57.020 0.10 1 469 44 44 GLU CB C 30.800 0.10 1 470 44 44 GLU N N 120.390 0.10 1 471 45 45 SER H H 8.330 0.01 1 472 45 45 SER HA H 4.408 0.01 1 473 45 45 SER HB2 H 3.820 0.01 1 474 45 45 SER HB3 H 3.820 0.01 1 475 45 45 SER C C 174.960 0.10 1 476 45 45 SER CA C 59.090 0.10 1 477 45 45 SER CB C 64.440 0.10 1 478 45 45 SER N N 116.340 0.10 1 479 46 46 GLU H H 8.409 0.01 1 480 46 46 GLU HA H 4.287 0.01 1 481 46 46 GLU HB2 H 1.894 0.01 2 482 46 46 GLU HB3 H 2.000 0.01 2 483 46 46 GLU HG2 H 2.180 0.01 2 484 46 46 GLU HG3 H 2.229 0.01 2 485 46 46 GLU C C 176.630 0.10 1 486 46 46 GLU CA C 57.020 0.10 1 487 46 46 GLU CB C 30.810 0.10 1 488 46 46 GLU N N 122.780 0.10 1 489 47 47 VAL H H 8.160 0.01 1 490 47 47 VAL HA H 4.093 0.01 1 491 47 47 VAL HB H 2.005 0.01 1 492 47 47 VAL HG1 H 0.872 0.01 2 493 47 47 VAL HG2 H 0.880 0.01 2 494 47 47 VAL C C 176.660 0.10 1 495 47 47 VAL CA C 62.530 0.10 1 496 47 47 VAL CB C 33.290 0.10 1 497 47 47 VAL CG1 C 19.190 0.10 2 498 47 47 VAL CG2 C 18.560 0.10 2 499 47 47 VAL N N 121.160 0.10 1 500 48 48 SER H H 8.444 0.01 1 501 48 48 SER HA H 4.720 0.01 1 502 48 48 SER HB2 H 3.751 0.01 2 503 48 48 SER HB3 H 3.842 0.01 2 504 48 48 SER CA C 56.920 0.10 1 505 48 48 SER CB C 63.860 0.10 1 506 48 48 SER N N 121.350 0.10 1 507 49 49 PRO HA H 4.394 0.01 1 508 49 49 PRO HB2 H 1.933 0.01 2 509 49 49 PRO HB3 H 2.241 0.01 2 510 49 49 PRO HG2 H 1.970 0.01 1 511 49 49 PRO HG3 H 1.970 0.01 1 512 49 49 PRO HD2 H 3.689 0.01 2 513 49 49 PRO HD3 H 3.790 0.01 2 514 49 49 PRO C C 176.720 0.10 1 515 49 49 PRO CA C 64.010 0.10 1 516 49 49 PRO CB C 32.600 0.10 1 517 50 50 GLN H H 7.970 0.01 1 518 50 50 GLN HA H 4.090 0.01 1 519 50 50 GLN HB2 H 1.849 0.01 2 520 50 50 GLN HB3 H 2.061 0.01 2 521 50 50 GLN HG2 H 2.271 0.01 1 522 50 50 GLN HG3 H 2.271 0.01 1 523 50 50 GLN HE21 H 6.784 0.01 1 524 50 50 GLN HE22 H 7.514 0.01 1 525 50 50 GLN CA C 57.870 0.10 1 526 50 50 GLN CB C 31.120 0.10 1 527 50 50 GLN N N 125.340 0.10 1 stop_ save_