data_16812 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; data-driven model of MED1:DNA complex ; _BMRB_accession_number 16812 _BMRB_flat_file_name bmr16812.str _Entry_type new _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Lowry Jason A. . 2 Gamsjaeger Roland . . 3 Thong 'Sock Yue' . . 4 Hung Wendy . . 5 Kwan Ann H. . 6 Broitman-Maduro Gina . . 7 Matthews Jacqueline M. . 8 Maduro Morris . . 9 Mackay Joel P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 263 "13C chemical shifts" 145 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2010-06-03 update BMRB 'edit assembly name' 2010-05-18 update BMRB 'complete entry citation' 2010-04-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural analysis of MED-1 reveals unexpected diversity in the mechanism of DNA recognition by GATA-type zinc finger domains.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19095651 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lowry Jason A. . 2 Gamsjaeger Roland . . 3 Thong 'Sock Yue' . . 4 Hung Wendy . . 5 Kwan Ann H. . 6 Broitman-Maduro Gina . . 7 Matthews Jacqueline M. . 8 Maduro Morris . . 9 Mackay Joel P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 284 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5827 _Page_last 5835 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MED1:DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MED1zf $MED1zf 'ZINC ION' $ZN DNA $DNA 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_MED1zf _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MED1zf _Molecular_mass 6728.883 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; KSFQCSNCSVTETIRWRNIR SKEGIQCNACFIYQRKYNKT RPVTAVNKYQKRKLKVQETN GVDSF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 110 LYS 2 111 SER 3 112 PHE 4 113 GLN 5 114 CYS 6 115 SER 7 116 ASN 8 117 CYS 9 118 SER 10 119 VAL 11 120 THR 12 121 GLU 13 122 THR 14 123 ILE 15 124 ARG 16 125 TRP 17 126 ARG 18 127 ASN 19 128 ILE 20 129 ARG 21 130 SER 22 131 LYS 23 132 GLU 24 133 GLY 25 134 ILE 26 135 GLN 27 136 CYS 28 137 ASN 29 138 ALA 30 139 CYS 31 140 PHE 32 141 ILE 33 142 TYR 34 143 GLN 35 144 ARG 36 145 LYS 37 146 TYR 38 147 ASN 39 148 LYS 40 149 THR 41 150 ARG 42 151 PRO 43 152 VAL 44 153 THR 45 154 ALA 46 155 VAL 47 156 ASN 48 157 LYS 49 158 TYR 50 159 GLN 51 160 LYS 52 161 ARG 53 162 LYS 54 163 LEU 55 164 LYS 56 165 VAL 57 166 GLN 58 167 GLU 59 168 THR 60 169 ASN 61 170 GLY 62 171 VAL 63 172 ASP 64 173 SER 65 174 PHE 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 2KAE "Data-Driven Model Of Med1:dna Complex" 100.00 71 100.00 100.00 1.38e-38 EMBL CAA92204 "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" 100.00 174 100.00 100.00 2.77e-39 EMBL CCD72619 "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" 98.46 174 98.44 100.00 7.45e-38 GB AAG21385 "GATA-type transcription factor [Caenorhabditis elegans]" 100.00 174 100.00 100.00 2.77e-39 GB AAG21386 "GATA-type transcription factor [Caenorhabditis elegans]" 98.46 174 98.44 100.00 7.45e-38 REF NP_498497 "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" 98.46 174 98.44 100.00 7.45e-38 REF NP_510084 "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" 100.00 174 100.00 100.00 2.77e-39 stop_ save_ save_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA _Molecular_mass . _Mol_thiol_state 'not available' _Details . _Residue_count . _Mol_residue_sequence CGGAAAAGTATACTTTTCCG loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DG 4 DA 5 DA 6 DA 7 DA 8 DG 9 DT 10 DA 11 DT 12 DA 13 DC 14 DT 15 DT 16 DT 17 DT 18 DC 19 DC 20 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MED1zf 'Caenorhabditis elegans' 6239 Eukaryota Metazoa Caenorhabditis elegans 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 $MED1zf 'recombinant technology' . . . Rosetta2 pET15b $DNA 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium chloride' 40 mM . . 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' $MED1zf . mM 0.5 1 '[U-100% 13C; U-100% 15N' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium chloride' 40 mM . . 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' 'Pf1 phage' 6 mg . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' $MED1zf . mM 0.5 1 '[U-100% 13C; U-100% 15N' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH 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 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNHA' 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 MED1zf _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 1 110 1 LYS HA H 4.131 0.007 1 2 110 1 LYS HB2 H 1.448 0.005 2 3 110 1 LYS HB3 H 1.239 0.002 2 4 110 1 LYS HE2 H 2.971 0.001 2 5 110 1 LYS HE3 H 2.971 0.001 2 6 110 1 LYS CA C 56.002 0.091 1 7 110 1 LYS CB C 33.226 0.097 1 8 111 2 SER H H 7.901 0.001 1 9 111 2 SER HA H 4.414 0.004 1 10 111 2 SER HB2 H 3.778 0.007 2 11 111 2 SER HB3 H 3.691 0.016 2 12 111 2 SER CA C 57.197 0.107 1 13 111 2 SER CB C 63.321 0.193 1 14 111 2 SER N N 116.493 0.093 1 15 112 3 PHE H H 7.665 0.010 1 16 112 3 PHE HA H 4.447 0.012 1 17 112 3 PHE HB2 H 1.577 0.013 2 18 112 3 PHE HB3 H 1.134 0.040 2 19 112 3 PHE CA C 55.156 0.067 1 20 112 3 PHE CB C 39.642 0.162 1 21 112 3 PHE N N 122.829 0.025 1 22 113 4 GLN H H 7.348 0.006 1 23 113 4 GLN HA H 4.950 0.008 1 24 113 4 GLN HB2 H 2.087 0.004 2 25 113 4 GLN HB3 H 1.776 0.007 2 26 113 4 GLN CA C 54.209 0.168 1 27 113 4 GLN CB C 31.766 0.122 1 28 113 4 GLN N N 117.693 0.050 1 29 114 5 CYS H H 9.082 0.004 1 30 114 5 CYS HA H 4.254 0.012 1 31 114 5 CYS HB2 H 3.551 0.012 2 32 114 5 CYS HB3 H 3.071 0.006 2 33 114 5 CYS CA C 61.103 0.082 1 34 114 5 CYS CB C 31.225 0.087 1 35 114 5 CYS N N 126.085 0.056 1 36 115 6 SER H H 9.186 0.005 1 37 115 6 SER HA H 4.265 0.014 1 38 115 6 SER HB2 H 4.149 0.014 2 39 115 6 SER HB3 H 4.149 0.014 2 40 115 6 SER CA C 61.602 0.063 1 41 115 6 SER CB C 64.272 0.011 1 42 115 6 SER N N 127.403 0.063 1 43 116 7 ASN H H 9.356 0.005 1 44 116 7 ASN HA H 5.150 0.006 1 45 116 7 ASN HB2 H 3.609 0.011 2 46 116 7 ASN HB3 H 2.949 0.019 2 47 116 7 ASN HD21 H 8.595 0.002 2 48 116 7 ASN HD22 H 6.922 0.005 2 49 116 7 ASN CA C 55.797 0.078 1 50 116 7 ASN CB C 40.126 0.184 1 51 116 7 ASN N N 122.845 0.029 1 52 116 7 ASN ND2 N 116.110 0.031 1 53 117 8 CYS H H 8.605 0.005 1 54 117 8 CYS HA H 5.008 0.008 1 55 117 8 CYS HB2 H 3.383 0.008 2 56 117 8 CYS HB3 H 2.313 0.016 2 57 117 8 CYS CA C 59.630 0.101 1 58 117 8 CYS CB C 33.596 0.139 1 59 117 8 CYS N N 118.526 0.044 1 60 118 9 SER H H 7.761 0.006 1 61 118 9 SER HA H 4.387 0.012 1 62 118 9 SER HB2 H 4.116 0.002 2 63 118 9 SER CA C 61.561 0.095 1 64 118 9 SER N N 113.756 0.065 1 65 120 11 THR H H 8.556 0.007 1 66 120 11 THR HA H 5.283 0.011 1 67 120 11 THR HB H 4.936 0.007 1 68 120 11 THR HG2 H 1.358 0.008 2 69 120 11 THR CA C 61.302 0.098 1 70 120 11 THR CB C 69.416 0.097 1 71 120 11 THR CG2 C 21.545 0.054 1 72 120 11 THR N N 109.846 0.040 1 73 121 12 GLU H H 7.430 0.004 1 74 121 12 GLU HA H 4.998 0.007 1 75 121 12 GLU HB2 H 2.115 0.011 2 76 121 12 GLU HB3 H 1.975 0.008 2 77 121 12 GLU HG2 H 2.290 0.006 2 78 121 12 GLU HG3 H 2.290 0.006 2 79 121 12 GLU CA C 55.129 0.056 1 80 121 12 GLU CB C 33.063 0.099 1 81 121 12 GLU CG C 35.457 0.081 1 82 121 12 GLU N N 119.871 0.050 1 83 122 13 THR H H 7.900 0.003 1 84 122 13 THR HA H 4.534 0.012 1 85 122 13 THR HB H 3.864 0.009 1 86 122 13 THR HG2 H -0.922 0.006 2 87 122 13 THR CA C 59.754 0.044 1 88 122 13 THR CB C 67.000 0.114 1 89 122 13 THR CG2 C 15.456 0.066 1 90 122 13 THR N N 116.081 0.015 1 91 123 14 ILE H H 7.975 0.004 1 92 123 14 ILE HA H 4.210 0.008 1 93 123 14 ILE HB H 2.193 0.007 1 94 123 14 ILE HG12 H 1.081 0.001 2 95 123 14 ILE HG13 H 0.998 0.003 2 96 123 14 ILE HG2 H 1.082 0.006 1 97 123 14 ILE CA C 61.408 0.174 1 98 123 14 ILE CB C 37.624 0.081 1 99 123 14 ILE CG2 C 19.795 0.053 1 100 123 14 ILE N N 123.112 0.052 1 101 124 15 ARG H H 6.984 0.005 1 102 124 15 ARG HA H 4.287 0.005 1 103 124 15 ARG HB2 H 1.853 0.004 2 104 124 15 ARG HB3 H 1.853 0.004 2 105 124 15 ARG CA C 56.488 0.109 1 106 124 15 ARG CB C 31.798 0.011 1 107 124 15 ARG N N 120.382 0.050 1 108 125 16 TRP H H 8.785 0.012 1 109 125 16 TRP HA H 4.504 0.014 1 110 125 16 TRP HB2 H 3.060 0.015 2 111 125 16 TRP HB3 H 2.830 0.012 2 112 125 16 TRP HE1 H 10.214 0.007 1 113 125 16 TRP HE3 H 7.301 0.006 1 114 125 16 TRP HH2 H 7.122 0.007 1 115 125 16 TRP HZ2 H 7.148 0.004 1 116 125 16 TRP HZ3 H 6.379 0.008 1 117 125 16 TRP CA C 57.219 0.129 1 118 125 16 TRP CB C 30.031 0.000 1 119 125 16 TRP CE3 C 121.183 0.073 1 120 125 16 TRP CH2 C 124.180 0.021 1 121 125 16 TRP CZ2 C 114.380 0.028 1 122 125 16 TRP CZ3 C 119.855 0.058 1 123 125 16 TRP N N 128.975 0.058 1 124 125 16 TRP NE1 N 128.318 0.003 1 125 126 17 ARG H H 8.951 0.004 1 126 126 17 ARG HA H 4.416 0.006 1 127 126 17 ARG HB2 H 2.611 0.005 2 128 126 17 ARG CA C 52.548 0.120 1 129 126 17 ARG N N 119.789 0.048 1 130 127 18 ASN H H 8.757 0.004 1 131 127 18 ASN HA H 4.342 0.011 1 132 127 18 ASN HB2 H 3.243 0.005 2 133 127 18 ASN HB3 H 2.892 0.011 2 134 127 18 ASN CA C 53.232 0.152 1 135 127 18 ASN CB C 37.015 0.104 1 136 127 18 ASN N N 120.180 0.051 1 137 128 19 ILE H H 8.279 0.004 1 138 128 19 ILE HA H 3.221 0.007 1 139 128 19 ILE HB H 1.617 0.012 1 140 128 19 ILE HG12 H 1.347 0.012 2 141 128 19 ILE HG13 H 1.347 0.012 2 142 128 19 ILE HG2 H 0.865 0.003 1 143 128 19 ILE CA C 65.592 0.150 1 144 128 19 ILE CB C 39.044 0.096 1 145 128 19 ILE CG2 C 17.149 0.045 1 146 128 19 ILE N N 119.935 0.056 1 147 129 20 ARG H H 9.850 0.006 1 148 129 20 ARG HA H 4.161 0.007 1 149 129 20 ARG HB2 H 1.988 0.006 2 150 129 20 ARG HB3 H 1.697 0.010 2 151 129 20 ARG CA C 57.385 0.034 1 152 129 20 ARG CB C 29.814 0.000 1 153 129 20 ARG N N 118.377 0.107 1 154 130 21 SER H H 7.364 0.002 1 155 130 21 SER HA H 4.331 0.010 1 156 130 21 SER HB2 H 3.883 0.009 2 157 130 21 SER CA C 58.441 0.156 1 158 130 21 SER CB C 63.736 0.113 1 159 130 21 SER N N 114.670 0.067 1 160 131 22 LYS H H 8.551 0.004 1 161 131 22 LYS HA H 4.028 0.007 1 162 131 22 LYS HB2 H 2.047 0.007 2 163 131 22 LYS HB3 H 1.919 0.007 2 164 131 22 LYS HD2 H 1.725 0.010 2 165 131 22 LYS HD3 H 1.725 0.010 2 166 131 22 LYS HE2 H 3.025 0.010 2 167 131 22 LYS HE3 H 3.025 0.010 2 168 131 22 LYS HG2 H 1.523 0.005 2 169 131 22 LYS HG3 H 1.476 0.004 2 170 131 22 LYS CA C 59.593 0.076 1 171 131 22 LYS CB C 31.558 0.076 1 172 131 22 LYS CD C 29.017 0.068 1 173 131 22 LYS CE C 41.974 0.074 1 174 131 22 LYS CG C 25.043 0.110 1 175 131 22 LYS N N 124.493 0.055 1 176 132 23 GLU H H 8.675 0.003 1 177 132 23 GLU HA H 4.360 0.007 1 178 132 23 GLU HB2 H 2.191 0.008 2 179 132 23 GLU HB3 H 1.960 0.006 2 180 132 23 GLU HG2 H 2.286 0.005 2 181 132 23 GLU HG3 H 2.286 0.005 2 182 132 23 GLU CA C 57.154 0.055 1 183 132 23 GLU CB C 29.786 0.048 1 184 132 23 GLU CG C 36.238 0.060 1 185 132 23 GLU N N 118.523 0.056 1 186 133 24 GLY H H 7.540 0.004 1 187 133 24 GLY HA2 H 4.252 0.006 2 188 133 24 GLY HA3 H 3.869 0.013 2 189 133 24 GLY CA C 44.960 0.082 1 190 133 24 GLY N N 107.319 0.023 1 191 134 25 ILE H H 7.627 0.003 1 192 134 25 ILE HA H 4.178 0.016 1 193 134 25 ILE HB H 1.728 0.007 1 194 134 25 ILE HD1 H 0.114 0.012 2 195 134 25 ILE HG12 H 1.441 0.008 2 196 134 25 ILE HG13 H 0.977 0.011 2 197 134 25 ILE HG2 H 0.763 0.007 1 198 134 25 ILE CA C 61.909 0.128 1 199 134 25 ILE CB C 38.205 0.124 1 200 134 25 ILE CD1 C 13.907 0.191 1 201 134 25 ILE CG1 C 29.074 0.075 1 202 134 25 ILE CG2 C 17.259 0.063 1 203 134 25 ILE N N 122.452 0.021 1 204 135 26 GLN H H 8.970 0.004 1 205 135 26 GLN HA H 6.138 0.011 1 206 135 26 GLN HE21 H 7.236 0.011 2 207 135 26 GLN HE22 H 7.119 0.007 2 208 135 26 GLN CA C 54.099 0.086 1 209 135 26 GLN CB C 36.039 0.000 1 210 135 26 GLN N N 127.470 0.021 1 211 135 26 GLN NE2 N 111.908 0.013 1 212 136 27 CYS H H 9.532 0.006 1 213 136 27 CYS HA H 4.458 0.010 1 214 136 27 CYS CB C 30.911 0.000 1 215 136 27 CYS N N 119.748 0.047 1 216 137 28 ASN H H 7.471 0.005 1 217 137 28 ASN HA H 4.360 0.018 1 218 137 28 ASN CA C 59.408 0.152 1 219 137 28 ASN CB C 39.885 0.000 1 220 137 28 ASN N N 117.492 0.081 1 221 138 29 ALA H H 8.493 0.005 1 222 138 29 ALA HA H 3.944 0.004 1 223 138 29 ALA HB H 1.372 0.009 2 224 138 29 ALA CA C 56.407 0.062 1 225 138 29 ALA CB C 17.834 0.042 1 226 138 29 ALA N N 120.641 0.092 1 227 139 30 CYS H H 9.098 0.004 1 228 139 30 CYS HA H 3.962 0.010 1 229 139 30 CYS HB2 H 3.251 0.010 2 230 139 30 CYS HB3 H 3.050 0.001 2 231 139 30 CYS CA C 65.079 0.110 1 232 139 30 CYS CB C 28.541 0.000 1 233 139 30 CYS N N 121.832 0.061 1 234 140 31 PHE H H 7.939 0.005 1 235 140 31 PHE HA H 4.293 0.007 1 236 140 31 PHE HB2 H 3.060 0.009 2 237 140 31 PHE HB3 H 3.060 0.009 2 238 140 31 PHE CA C 61.120 0.081 1 239 140 31 PHE CB C 40.323 0.000 1 240 140 31 PHE N N 122.269 0.093 1 241 141 32 ILE H H 9.202 0.006 1 242 141 32 ILE HA H 3.533 0.006 1 243 141 32 ILE HB H 2.159 0.007 1 244 141 32 ILE HD1 H 0.784 0.005 2 245 141 32 ILE HG12 H 2.062 0.011 2 246 141 32 ILE HG13 H 1.564 0.009 2 247 141 32 ILE HG2 H 0.585 0.003 2 248 141 32 ILE CA C 59.898 0.077 1 249 141 32 ILE CB C 35.599 0.097 1 250 141 32 ILE CD1 C 9.115 0.028 1 251 141 32 ILE CG1 C 27.169 0.112 1 252 141 32 ILE CG2 C 17.356 0.117 1 253 141 32 ILE N N 121.050 0.052 1 254 142 33 TYR H H 8.247 0.005 1 255 142 33 TYR HA H 3.590 0.007 1 256 142 33 TYR HB2 H 3.029 0.011 2 257 142 33 TYR HB3 H 2.250 0.000 2 258 142 33 TYR CA C 63.104 0.081 1 259 142 33 TYR CB C 39.724 0.000 1 260 142 33 TYR N N 122.316 0.059 1 261 143 34 GLN H H 7.496 0.004 1 262 143 34 GLN HA H 4.463 0.008 1 263 143 34 GLN HB2 H 2.274 0.002 2 264 143 34 GLN HB3 H 2.129 0.005 2 265 143 34 GLN CA C 58.756 0.105 1 266 143 34 GLN CB C 27.813 0.000 1 267 143 34 GLN N N 118.554 0.030 1 268 144 35 ARG H H 7.578 0.002 1 269 144 35 ARG HA H 3.742 0.005 1 270 144 35 ARG HB2 H 1.584 0.008 2 271 144 35 ARG HB3 H 1.219 0.014 2 272 144 35 ARG CA C 58.779 0.073 1 273 144 35 ARG CB C 30.101 0.000 1 274 144 35 ARG N N 119.391 0.048 1 275 145 36 LYS H H 7.515 0.003 1 276 145 36 LYS HA H 3.732 0.003 1 277 145 36 LYS HB2 H 1.229 0.002 2 278 145 36 LYS CA C 59.225 0.091 1 279 145 36 LYS CB C 32.828 0.000 1 280 145 36 LYS N N 118.401 0.082 1 281 146 37 TYR H H 8.167 0.004 1 282 146 37 TYR HA H 4.409 0.006 1 283 146 37 TYR HB2 H 2.973 0.006 2 284 146 37 TYR HB3 H 2.249 0.014 2 285 146 37 TYR HD1 H 6.297 0.010 3 286 146 37 TYR HD2 H 6.297 0.010 3 287 146 37 TYR HE1 H 6.348 0.004 3 288 146 37 TYR HE2 H 6.348 0.004 3 289 146 37 TYR CA C 59.357 0.089 1 290 146 37 TYR CB C 39.918 0.000 1 291 146 37 TYR CD1 C 132.929 0.026 3 292 146 37 TYR CE1 C 116.660 0.000 3 293 146 37 TYR N N 112.768 0.034 1 294 147 38 ASN H H 8.603 0.007 1 295 147 38 ASN HA H 4.512 0.006 1 296 147 38 ASN HB2 H 3.134 0.005 2 297 147 38 ASN HB3 H 2.713 0.004 2 298 147 38 ASN CA C 54.308 0.140 1 299 147 38 ASN CB C 37.068 0.117 1 300 147 38 ASN N N 118.578 0.043 1 301 148 39 LYS H H 7.202 0.002 1 302 148 39 LYS HA H 4.618 0.005 1 303 148 39 LYS HB2 H 1.947 0.009 2 304 148 39 LYS HB3 H 1.754 0.006 2 305 148 39 LYS HG2 H 1.391 0.005 2 306 148 39 LYS HG3 H 1.391 0.005 2 307 148 39 LYS CA C 54.302 0.053 1 308 148 39 LYS CB C 35.675 0.036 1 309 148 39 LYS CG C 23.781 0.000 1 310 148 39 LYS N N 113.041 0.045 1 311 149 40 THR H H 8.028 0.005 1 312 149 40 THR HA H 4.049 0.004 1 313 149 40 THR HB H 3.843 0.007 1 314 149 40 THR HG2 H 1.200 0.005 2 315 149 40 THR CA C 62.594 0.095 1 316 149 40 THR CB C 69.582 0.057 1 317 149 40 THR CG2 C 22.441 0.007 1 318 149 40 THR N N 114.214 0.073 1 319 150 41 ARG H H 8.971 0.002 1 320 150 41 ARG N N 129.158 0.052 1 321 151 42 PRO HA H 4.517 0.006 1 322 151 42 PRO HB2 H 2.307 0.010 2 323 151 42 PRO HB3 H 2.161 0.007 2 324 151 42 PRO CA C 62.214 0.134 1 325 151 42 PRO CB C 32.821 0.000 1 326 152 43 VAL H H 8.662 0.004 1 327 152 43 VAL HA H 3.639 0.008 1 328 152 43 VAL HB H 2.126 0.006 1 329 152 43 VAL HG1 H 1.072 0.012 2 330 152 43 VAL HG2 H 0.996 0.009 2 331 152 43 VAL CA C 65.386 0.104 1 332 152 43 VAL CB C 31.634 0.042 1 333 152 43 VAL CG1 C 21.643 0.113 2 334 152 43 VAL CG2 C 20.535 0.076 2 335 152 43 VAL N N 121.389 0.041 1 336 153 44 THR H H 7.520 0.002 1 337 153 44 THR HA H 4.068 0.005 1 338 153 44 THR HB H 4.222 0.008 1 339 153 44 THR HG2 H 1.336 0.010 2 340 153 44 THR CA C 64.041 0.148 1 341 153 44 THR CB C 67.593 0.140 1 342 153 44 THR CG2 C 22.538 0.023 1 343 153 44 THR N N 109.285 0.050 1 344 154 45 ALA H H 6.948 0.006 1 345 154 45 ALA HA H 4.258 0.005 1 346 154 45 ALA HB H 1.456 0.008 2 347 154 45 ALA CA C 54.934 0.054 1 348 154 45 ALA CB C 17.369 0.095 1 349 154 45 ALA N N 124.951 0.027 1 350 155 46 VAL H H 7.640 0.004 1 351 155 46 VAL HA H 3.379 0.006 1 352 155 46 VAL HB H 2.233 0.013 1 353 155 46 VAL HG1 H 1.043 0.007 2 354 155 46 VAL HG2 H 0.809 0.005 2 355 155 46 VAL CA C 66.933 0.100 1 356 155 46 VAL CB C 31.557 0.096 1 357 155 46 VAL CG1 C 21.328 0.053 2 358 155 46 VAL CG2 C 21.235 0.039 2 359 155 46 VAL N N 121.567 0.035 1 360 156 47 ASN H H 8.755 0.005 1 361 156 47 ASN HA H 4.564 0.009 1 362 156 47 ASN HB2 H 2.880 0.001 2 363 156 47 ASN HB3 H 2.828 0.001 2 364 156 47 ASN CA C 56.058 0.177 1 365 156 47 ASN CB C 37.773 0.038 1 366 156 47 ASN N N 118.550 0.045 1 367 157 48 LYS H H 7.822 0.003 1 368 157 48 LYS HA H 4.036 0.012 1 369 157 48 LYS HB2 H 1.867 0.008 2 370 157 48 LYS HB3 H 1.867 0.008 2 371 157 48 LYS CA C 60.049 0.038 1 372 157 48 LYS N N 120.410 0.042 1 373 158 49 TYR H H 8.116 0.004 1 374 158 49 TYR HA H 4.062 0.004 1 375 158 49 TYR CA C 61.359 0.000 1 376 158 49 TYR CB C 38.472 0.000 1 377 158 49 TYR N N 121.547 0.062 1 378 159 50 GLN H H 8.368 0.005 1 379 159 50 GLN HA H 4.100 0.009 1 380 159 50 GLN HB2 H 2.326 0.000 2 381 159 50 GLN HB3 H 2.237 0.006 2 382 159 50 GLN CA C 58.309 0.048 1 383 159 50 GLN CB C 28.486 0.038 1 384 159 50 GLN N N 118.177 0.056 1 385 160 51 LYS H H 7.799 0.014 1 386 160 51 LYS HA H 4.054 0.006 1 387 160 51 LYS HB2 H 2.282 0.000 2 388 160 51 LYS HB3 H 1.941 0.003 2 389 160 51 LYS CA C 59.058 0.117 1 390 160 51 LYS N N 118.481 0.081 1 391 161 52 ARG H H 7.697 0.010 1 392 161 52 ARG HA H 4.139 0.014 1 393 161 52 ARG HB2 H 1.859 0.009 2 394 161 52 ARG HB3 H 1.859 0.009 2 395 161 52 ARG CA C 59.029 0.209 1 396 161 52 ARG CB C 30.152 0.000 1 397 161 52 ARG N N 118.308 0.172 1 398 162 53 LYS H H 7.677 0.011 1 399 162 53 LYS HA H 4.106 0.006 1 400 162 53 LYS HB2 H 1.807 0.015 2 401 162 53 LYS HB3 H 1.807 0.015 2 402 162 53 LYS CA C 57.173 0.131 1 403 162 53 LYS CB C 31.902 0.074 1 404 162 53 LYS N N 118.852 0.081 1 405 163 54 LEU H H 7.734 0.018 1 406 163 54 LEU HA H 4.278 0.005 1 407 163 54 LEU HB2 H 1.759 0.008 2 408 163 54 LEU HB3 H 1.630 0.005 2 409 163 54 LEU HD1 H 0.940 0.002 2 410 163 54 LEU HD2 H 0.883 0.001 2 411 163 54 LEU CA C 56.044 0.022 1 412 163 54 LEU CB C 42.058 0.076 1 413 163 54 LEU N N 120.229 0.053 1 414 164 55 LYS H H 7.806 0.003 1 415 164 55 LYS HA H 4.262 0.012 1 416 164 55 LYS HB2 H 1.868 0.008 2 417 164 55 LYS HB3 H 1.868 0.008 2 418 164 55 LYS CA C 57.218 0.150 1 419 164 55 LYS CB C 32.492 0.046 1 420 164 55 LYS N N 120.968 0.073 1 421 165 56 VAL H H 7.879 0.010 1 422 165 56 VAL HA H 4.097 0.007 1 423 165 56 VAL HB H 1.738 0.000 1 424 165 56 VAL CA C 62.817 0.243 1 425 165 56 VAL CB C 32.403 0.000 1 426 165 56 VAL N N 119.961 0.071 1 427 166 57 GLN H H 8.206 0.007 1 428 166 57 GLN HA H 4.343 0.023 1 429 166 57 GLN CA C 56.431 0.161 1 430 166 57 GLN CB C 29.392 0.000 1 431 166 57 GLN N N 122.736 0.218 1 432 167 58 GLU H H 8.392 0.007 1 433 167 58 GLU CA C 56.861 0.000 1 434 167 58 GLU CB C 30.282 0.000 1 435 167 58 GLU N N 122.311 0.140 1 436 168 59 THR H H 8.198 0.005 1 437 168 59 THR HA H 4.389 0.004 1 438 168 59 THR HB H 4.286 0.000 1 439 168 59 THR CA C 61.959 0.033 1 440 168 59 THR CB C 69.716 0.000 1 441 168 59 THR N N 114.837 0.040 1 442 169 60 ASN H H 8.476 0.004 1 443 169 60 ASN CA C 53.471 0.000 1 444 169 60 ASN CB C 38.965 0.000 1 445 169 60 ASN N N 121.388 0.111 1 446 170 61 GLY H H 8.387 0.004 1 447 170 61 GLY HA2 H 3.994 0.014 2 448 170 61 GLY HA3 H 3.994 0.014 2 449 170 61 GLY CA C 45.489 0.000 1 450 170 61 GLY N N 109.698 0.069 1 451 171 62 VAL H H 7.991 0.005 1 452 171 62 VAL HA H 4.181 0.018 1 453 171 62 VAL HB H 2.133 0.000 1 454 171 62 VAL CA C 62.105 0.079 1 455 171 62 VAL CB C 32.790 0.000 1 456 171 62 VAL N N 119.018 0.082 1 457 172 63 ASP H H 8.415 0.017 1 458 172 63 ASP HA H 4.614 0.008 1 459 172 63 ASP HB2 H 2.585 0.005 2 460 172 63 ASP HB3 H 2.585 0.005 2 461 172 63 ASP CA C 54.347 0.003 1 462 172 63 ASP CB C 41.249 0.038 1 463 172 63 ASP N N 123.613 0.073 1 464 173 64 SER H H 8.027 0.008 1 465 173 64 SER HA H 4.387 0.006 1 466 173 64 SER HB2 H 3.756 0.009 2 467 173 64 SER HB3 H 3.756 0.009 2 468 173 64 SER CA C 58.002 0.054 1 469 173 64 SER CB C 63.934 0.062 1 470 173 64 SER N N 116.025 0.037 1 471 174 65 PHE H H 7.766 0.006 1 472 174 65 PHE HA H 4.463 0.000 1 473 174 65 PHE N N 126.969 0.040 1 stop_ save_