data_16577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shift Assignments of Mouse HOXA13 DNA Binding Domain in Complex with DNA Duplex ; _BMRB_accession_number 16577 _BMRB_flat_file_name bmr16577.str _Entry_type original _Submission_date 2009-10-23 _Accession_date 2009-10-23 _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 Zhang Yonghong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 211 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2010-05-18 update BMRB 'original release' 2010-03-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone chemical shift assignments of mouse HOXA13 DNA binding domain bound to duplex DNA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20232265 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yonghong . . 2 Thornburg Chelsea K. . 3 Stadler 'H. Scott' . . 4 Ames James B. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 97 _Page_last 99 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Homeodomain DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA duplex, chain 1' $DNA_duplex_chain_1 'DNA duplex, chain 2' $DNA_duplex_chain_2 'Hoxa13 DNA binding domain' $Hoxa13_DNA_binding_domain 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_DNA_duplex_chain_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_duplex_chain_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence CAAATAAAATC loop_ _Residue_seq_code _Residue_label 1 DC 2 DA 3 DA 4 DA 5 DT 6 DA 7 DA 8 DA 9 DA 10 DT 11 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_duplex_chain_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_duplex_chain_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence GATTTTATTTG loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DT 4 DT 5 DT 6 DT 7 DA 8 DT 9 DT 10 DT 11 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Hoxa13_DNA_binding_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hoxa13_DNA_binding_domain _Molecular_mass 8792 _Mol_thiol_state 'not present' _Details . _Residue_count 73 _Mol_residue_sequence ; GSHMLEGRKKRVPYTKVQLK ELEREYATNKFITKDKRRRI SATTNLSERQVTIWFQNRRV KEKKVINKLKTTS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LEU 6 GLU 7 GLY 8 ARG 9 LYS 10 LYS 11 ARG 12 VAL 13 PRO 14 TYR 15 THR 16 LYS 17 VAL 18 GLN 19 LEU 20 LYS 21 GLU 22 LEU 23 GLU 24 ARG 25 GLU 26 TYR 27 ALA 28 THR 29 ASN 30 LYS 31 PHE 32 ILE 33 THR 34 LYS 35 ASP 36 LYS 37 ARG 38 ARG 39 ARG 40 ILE 41 SER 42 ALA 43 THR 44 THR 45 ASN 46 LEU 47 SER 48 GLU 49 ARG 50 GLN 51 VAL 52 THR 53 ILE 54 TRP 55 PHE 56 GLN 57 ASN 58 ARG 59 ARG 60 VAL 61 LYS 62 GLU 63 LYS 64 LYS 65 VAL 66 ILE 67 ASN 68 LYS 69 LEU 70 LYS 71 THR 72 THR 73 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 BMRB 16252 A13 98.63 73 100.00 100.00 4.69e-42 PDB 2L7Z "Nmr Structure Of A13 Homedomain" 98.63 73 100.00 100.00 4.69e-42 PDB 2LD5 "Solution Nmr-Derived Complex Structure Of Hoxa13 Dna Binding Domain Bound To Dna" 91.78 67 100.00 100.00 1.87e-37 EMBL CAC44975 "homeobox protein, Hoxa13 [Xenopus laevis]" 91.78 295 97.01 98.51 5.10e-35 GB AAA86506 "Hox-A13, partial [Ambystoma mexicanum]" 91.78 107 100.00 100.00 5.90e-37 GB AAB03322 "transcription factor HOXA13 [Mus musculus]" 91.78 386 100.00 100.00 5.09e-38 GB AAC50993 "transcription factor HOXA13 [Homo sapiens]" 91.78 388 100.00 100.00 5.25e-38 GB AAH75791 "Homeobox A13 [Homo sapiens]" 91.78 388 100.00 100.00 5.25e-38 GB AAI00732 "Hoxa13 protein [Mus musculus]" 91.78 219 100.00 100.00 2.03e-37 REF NP_000513 "homeobox protein Hox-A13 [Homo sapiens]" 91.78 388 100.00 100.00 5.25e-38 REF NP_001079321 "homeobox A13 [Xenopus laevis]" 91.78 295 97.01 98.51 5.10e-35 REF NP_001162372 "homeobox protein Hox-A13 [Papio anubis]" 91.78 206 100.00 100.00 1.17e-37 REF NP_001182271 "homeobox protein Hox-A13 [Sus scrofa]" 91.78 214 100.00 100.00 4.09e-37 REF NP_001258284 "homeo box A13 [Rattus norvegicus]" 91.78 386 100.00 100.00 5.09e-38 SP P31271 "RecName: Full=Homeobox protein Hox-A13; AltName: Full=Homeobox protein Hox-1J" 91.78 388 100.00 100.00 5.25e-38 SP P50210 "RecName: Full=Homeobox protein Hox-A13" 91.78 107 100.00 100.00 5.90e-37 SP Q62424 "RecName: Full=Homeobox protein Hox-A13; AltName: Full=Homeobox protein Hox-1.10" 91.78 386 100.00 100.00 5.09e-38 SP Q90X25 "RecName: Full=Homeobox protein Hox-A13" 91.78 290 100.00 100.00 2.29e-37 TPG DAA30521 "TPA: homeobox A13-like [Bos taurus]" 91.78 280 100.00 100.00 6.99e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_duplex_chain_1 Mouse 10090 Eukaryota Metazoa Mus musculus $DNA_duplex_chain_2 Mouse 10090 Eukaryota Metazoa Mus musculus $Hoxa13_DNA_binding_domain Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $DNA_duplex_chain_1 'recombinant technology' . Escherichia coli . BL21(DE3) pET15b $DNA_duplex_chain_2 'recombinant technology' . Escherichia coli . BL21(DE3) pET15b $Hoxa13_DNA_binding_domain 'recombinant technology' . Escherichia coli . BL21(DE3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_duplex_chain_1 0.5 mM 'natural abundance' $DNA_duplex_chain_2 0.5 mM 'natural abundance' $Hoxa13_DNA_binding_domain 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_duplex_chain_1 0.5 mM 'natural abundance' $DNA_duplex_chain_2 0.5 mM 'natural abundance' $Hoxa13_DNA_binding_domain 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 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_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M pH 6.0 . pH pressure 1 . atm temperature 310 . 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 C 13 'methyl protons' ppm 0 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HNCA' '3D HBHA(CO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Hoxa13 DNA binding domain' _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 3 HIS HA H 4.680 0.000 1 2 3 3 HIS HB2 H 3.156 0.000 2 3 3 3 HIS C C 174.771 0.000 1 4 3 3 HIS CA C 55.866 0.037 1 5 3 3 HIS CB C 29.790 0.000 1 6 4 4 MET H H 8.341 0.003 1 7 4 4 MET C C 175.951 0.000 1 8 4 4 MET CA C 55.919 0.131 1 9 4 4 MET CB C 32.670 0.231 1 10 4 4 MET N N 121.938 0.033 1 11 5 5 LEU H H 8.300 0.003 1 12 5 5 LEU HA H 4.329 0.000 1 13 5 5 LEU HB2 H 1.595 0.000 2 14 5 5 LEU C C 177.221 0.000 1 15 5 5 LEU CA C 55.453 0.159 1 16 5 5 LEU CB C 42.083 0.256 1 17 5 5 LEU N N 123.735 0.031 1 18 6 6 GLU H H 8.306 0.004 1 19 6 6 GLU HA H 4.274 0.000 1 20 6 6 GLU HB2 H 2.275 0.000 2 21 6 6 GLU HB3 H 1.997 0.000 2 22 6 6 GLU C C 176.841 0.000 1 23 6 6 GLU CA C 56.832 0.110 1 24 6 6 GLU CB C 30.142 0.279 1 25 6 6 GLU N N 121.823 0.161 1 26 7 7 GLY H H 8.369 0.005 1 27 7 7 GLY HA2 H 3.934 0.014 2 28 7 7 GLY HA3 H 3.934 0.014 2 29 7 7 GLY C C 173.812 0.000 1 30 7 7 GLY CA C 45.331 0.049 1 31 7 7 GLY N N 110.256 0.133 1 32 8 8 ARG H H 7.927 0.004 1 33 8 8 ARG HA H 4.308 0.000 1 34 8 8 ARG HB2 H 1.737 0.000 2 35 8 8 ARG C C 176.029 0.000 1 36 8 8 ARG CA C 55.813 0.011 1 37 8 8 ARG CB C 31.287 0.041 1 38 8 8 ARG N N 120.802 0.092 1 39 9 9 LYS H H 8.630 0.002 1 40 9 9 LYS C C 176.070 0.000 1 41 9 9 LYS CA C 56.041 0.108 1 42 9 9 LYS CB C 33.330 0.206 1 43 9 9 LYS N N 125.308 0.030 1 44 10 10 LYS H H 8.334 0.002 1 45 10 10 LYS C C 176.442 0.000 1 46 10 10 LYS CA C 56.245 0.074 1 47 10 10 LYS CB C 33.028 0.305 1 48 10 10 LYS N N 124.642 0.050 1 49 11 11 ARG H H 8.278 0.003 1 50 11 11 ARG C C 173.231 0.000 1 51 11 11 ARG CA C 56.085 0.110 1 52 11 11 ARG CB C 30.613 0.081 1 53 11 11 ARG N N 121.241 0.040 1 54 12 12 VAL H H 7.433 0.012 1 55 12 12 VAL CA C 58.721 0.173 1 56 12 12 VAL CB C 34.047 0.000 1 57 12 12 VAL N N 121.652 0.040 1 58 13 13 PRO C C 177.109 0.000 1 59 13 13 PRO CA C 61.750 0.090 1 60 13 13 PRO CB C 32.344 0.000 1 61 14 14 TYR H H 9.806 0.003 1 62 14 14 TYR HD1 H 6.961 0.001 3 63 14 14 TYR C C 177.306 0.000 1 64 14 14 TYR CA C 53.802 0.048 1 65 14 14 TYR CB C 34.467 0.000 1 66 14 14 TYR N N 126.633 0.039 1 67 15 15 THR H H 9.123 0.008 1 68 15 15 THR C C 175.626 0.000 1 69 15 15 THR CA C 60.871 0.067 1 70 15 15 THR CB C 70.819 0.055 1 71 15 15 THR N N 112.568 0.098 1 72 16 16 LYS H H 8.833 0.008 1 73 16 16 LYS HA H 4.039 0.000 1 74 16 16 LYS C C 179.619 0.000 1 75 16 16 LYS CA C 59.761 0.146 1 76 16 16 LYS CB C 31.518 0.260 1 77 16 16 LYS N N 119.593 0.036 1 78 17 17 VAL H H 7.633 0.006 1 79 17 17 VAL HA H 3.778 0.007 1 80 17 17 VAL HB H 1.963 0.000 1 81 17 17 VAL C C 178.514 0.000 1 82 17 17 VAL CA C 65.817 0.077 1 83 17 17 VAL CB C 31.634 0.425 1 84 17 17 VAL N N 117.079 0.121 1 85 18 18 GLN H H 7.460 0.008 1 86 18 18 GLN C C 177.806 0.000 1 87 18 18 GLN CA C 59.645 0.115 1 88 18 18 GLN CB C 28.431 0.351 1 89 18 18 GLN N N 121.165 0.033 1 90 19 19 LEU H H 8.557 0.005 1 91 19 19 LEU C C 178.555 0.000 1 92 19 19 LEU CA C 57.644 0.011 1 93 19 19 LEU CB C 41.781 0.000 1 94 19 19 LEU N N 117.135 0.085 1 95 20 20 LYS H H 8.061 0.006 1 96 20 20 LYS C C 179.405 0.000 1 97 20 20 LYS CA C 59.635 0.048 1 98 20 20 LYS CB C 32.046 0.375 1 99 20 20 LYS N N 118.807 0.052 1 100 21 21 GLU H H 7.011 0.009 1 101 21 21 GLU HA H 4.150 0.000 1 102 21 21 GLU C C 178.465 0.000 1 103 21 21 GLU CA C 58.456 0.092 1 104 21 21 GLU CB C 28.966 0.091 1 105 21 21 GLU N N 118.492 0.115 1 106 22 22 LEU H H 7.522 0.010 1 107 22 22 LEU HA H 3.804 0.000 1 108 22 22 LEU HB2 H -1.015 0.001 2 109 22 22 LEU HD2 H -0.294 0.006 2 110 22 22 LEU C C 177.941 0.000 1 111 22 22 LEU CA C 58.557 0.104 1 112 22 22 LEU CB C 37.384 0.000 1 113 22 22 LEU CD2 C 23.518 0.007 2 114 22 22 LEU N N 121.133 0.039 1 115 23 23 GLU H H 8.556 0.005 1 116 23 23 GLU C C 180.273 0.000 1 117 23 23 GLU CA C 58.698 0.182 1 118 23 23 GLU CB C 28.606 0.000 1 119 23 23 GLU N N 116.855 0.060 1 120 24 24 ARG H H 7.827 0.007 1 121 24 24 ARG C C 179.315 0.000 1 122 24 24 ARG CA C 59.522 0.193 1 123 24 24 ARG CB C 28.889 0.000 1 124 24 24 ARG N N 121.241 0.036 1 125 25 25 GLU H H 7.760 0.006 1 126 25 25 GLU C C 179.073 0.000 1 127 25 25 GLU CA C 58.878 0.107 1 128 25 25 GLU CB C 28.987 0.164 1 129 25 25 GLU N N 119.576 0.080 1 130 26 26 TYR H H 8.960 0.004 1 131 26 26 TYR C C 175.945 0.000 1 132 26 26 TYR CA C 61.396 0.074 1 133 26 26 TYR CB C 37.821 0.347 1 134 26 26 TYR N N 123.893 0.054 1 135 27 27 ALA H H 7.811 0.006 1 136 27 27 ALA HA H 4.046 0.018 1 137 27 27 ALA HB H 1.531 0.007 1 138 27 27 ALA C C 179.233 0.000 1 139 27 27 ALA CA C 53.931 0.208 1 140 27 27 ALA CB C 17.867 0.472 1 141 27 27 ALA N N 116.872 0.114 1 142 28 28 THR H H 7.564 0.007 1 143 28 28 THR HA H 4.209 0.006 1 144 28 28 THR HB H 4.427 0.000 1 145 28 28 THR HG2 H 1.324 0.000 1 146 28 28 THR C C 174.532 0.000 1 147 28 28 THR CA C 64.340 0.092 1 148 28 28 THR CB C 69.453 0.147 1 149 28 28 THR N N 112.470 0.178 1 150 29 29 ASN H H 8.078 0.006 1 151 29 29 ASN C C 173.115 0.000 1 152 29 29 ASN CA C 54.045 0.122 1 153 29 29 ASN CB C 40.669 0.111 1 154 29 29 ASN N N 120.852 0.049 1 155 30 30 LYS H H 8.056 0.006 1 156 30 30 LYS C C 174.401 0.000 1 157 30 30 LYS CA C 57.412 0.065 1 158 30 30 LYS CB C 32.411 0.214 1 159 30 30 LYS N N 121.925 0.074 1 160 31 31 PHE H H 7.820 0.008 1 161 31 31 PHE HA H 4.656 0.000 1 162 31 31 PHE C C 175.026 0.000 1 163 31 31 PHE CA C 56.453 0.074 1 164 31 31 PHE CB C 40.539 0.156 1 165 31 31 PHE N N 116.093 0.069 1 166 32 32 ILE H H 7.735 0.010 1 167 32 32 ILE C C 175.021 0.000 1 168 32 32 ILE CA C 58.530 0.052 1 169 32 32 ILE CB C 40.186 0.230 1 170 32 32 ILE N N 119.334 0.128 1 171 33 33 THR H H 7.113 0.038 1 172 33 33 THR HA H 4.446 0.000 1 173 33 33 THR HB H 4.663 0.008 1 174 33 33 THR HG2 H 1.330 0.000 1 175 33 33 THR C C 175.740 0.000 1 176 33 33 THR CA C 60.058 0.180 1 177 33 33 THR CB C 71.360 0.105 1 178 33 33 THR N N 116.312 0.070 1 179 34 34 LYS H H 9.554 0.010 1 180 34 34 LYS C C 178.016 0.000 1 181 34 34 LYS CA C 60.448 0.125 1 182 34 34 LYS CB C 32.509 0.000 1 183 34 34 LYS N N 122.624 0.039 1 184 35 35 ASP H H 8.608 0.008 1 185 35 35 ASP HA H 4.379 0.000 1 186 35 35 ASP C C 178.945 0.000 1 187 35 35 ASP CA C 57.501 0.120 1 188 35 35 ASP CB C 40.596 0.043 1 189 35 35 ASP N N 118.347 0.128 1 190 36 36 LYS H H 7.355 0.007 1 191 36 36 LYS C C 178.112 0.000 1 192 36 36 LYS CA C 58.476 0.053 1 193 36 36 LYS CB C 32.335 0.316 1 194 36 36 LYS N N 120.005 0.058 1 195 37 37 ARG H H 8.873 0.005 1 196 37 37 ARG C C 177.881 0.000 1 197 37 37 ARG CA C 59.904 0.120 1 198 37 37 ARG CB C 30.286 0.000 1 199 37 37 ARG N N 120.990 0.058 1 200 38 38 ARG H H 7.848 0.007 1 201 38 38 ARG C C 178.720 0.000 1 202 38 38 ARG CA C 59.951 0.137 1 203 38 38 ARG CB C 29.700 0.212 1 204 38 38 ARG N N 119.018 0.050 1 205 39 39 ARG H H 7.467 0.007 1 206 39 39 ARG HA H 4.157 0.000 1 207 39 39 ARG C C 178.907 0.000 1 208 39 39 ARG CA C 59.563 0.084 1 209 39 39 ARG CB C 29.808 0.233 1 210 39 39 ARG N N 120.576 0.140 1 211 40 40 ILE H H 8.717 0.006 1 212 40 40 ILE C C 180.193 0.000 1 213 40 40 ILE CA C 64.185 0.039 1 214 40 40 ILE CB C 37.260 0.000 1 215 40 40 ILE N N 119.744 0.058 1 216 41 41 SER H H 8.402 0.005 1 217 41 41 SER C C 176.218 0.000 1 218 41 41 SER CA C 61.134 0.326 1 219 41 41 SER CB C 63.836 0.369 1 220 41 41 SER N N 119.683 0.104 1 221 42 42 ALA H H 7.711 0.008 1 222 42 42 ALA HA H 4.217 0.006 1 223 42 42 ALA HB H 1.573 0.021 1 224 42 42 ALA C C 180.181 0.000 1 225 42 42 ALA CA C 54.927 0.096 1 226 42 42 ALA CB C 18.054 0.186 1 227 42 42 ALA N N 121.985 0.151 1 228 43 43 THR H H 7.988 0.005 1 229 43 43 THR HA H 4.145 0.022 1 230 43 43 THR C C 176.242 0.000 1 231 43 43 THR CA C 65.295 0.071 1 232 43 43 THR CB C 69.381 0.152 1 233 43 43 THR N N 111.449 0.125 1 234 44 44 THR H H 7.961 0.008 1 235 44 44 THR HG2 H 1.238 0.000 1 236 44 44 THR C C 175.813 0.000 1 237 44 44 THR CA C 63.033 0.074 1 238 44 44 THR CB C 72.108 0.112 1 239 44 44 THR N N 108.488 0.088 1 240 45 45 ASN H H 8.079 0.011 1 241 45 45 ASN HA H 4.399 0.000 1 242 45 45 ASN C C 174.218 0.000 1 243 45 45 ASN CA C 55.576 0.024 1 244 45 45 ASN CB C 37.594 0.154 1 245 45 45 ASN N N 117.396 0.129 1 246 46 46 LEU H H 7.506 0.009 1 247 46 46 LEU HA H 4.507 0.000 1 248 46 46 LEU C C 177.084 0.000 1 249 46 46 LEU CA C 53.667 0.097 1 250 46 46 LEU CB C 43.743 0.201 1 251 46 46 LEU N N 120.277 0.153 1 252 47 47 SER H H 9.578 0.028 1 253 47 47 SER C C 175.184 0.000 1 254 47 47 SER CA C 57.553 0.137 1 255 47 47 SER CB C 64.866 0.069 1 256 47 47 SER N N 119.017 0.056 1 257 48 48 GLU H H 9.120 0.004 1 258 48 48 GLU C C 178.729 0.000 1 259 48 48 GLU CA C 61.786 0.084 1 260 48 48 GLU CB C 29.347 0.000 1 261 48 48 GLU N N 121.225 0.054 1 262 49 49 ARG H H 8.337 0.011 1 263 49 49 ARG C C 178.119 0.000 1 264 49 49 ARG CA C 59.083 0.055 1 265 49 49 ARG CB C 29.007 0.000 1 266 49 49 ARG N N 119.578 0.045 1 267 50 50 GLN H H 8.135 0.012 1 268 50 50 GLN C C 180.575 0.000 1 269 50 50 GLN CA C 59.789 0.040 1 270 50 50 GLN CB C 29.465 0.000 1 271 50 50 GLN N N 118.823 0.041 1 272 51 51 VAL H H 8.445 0.003 1 273 51 51 VAL C C 177.370 0.000 1 274 51 51 VAL CA C 67.919 0.160 1 275 51 51 VAL CB C 30.543 0.000 1 276 51 51 VAL N N 121.699 0.042 1 277 52 52 THR H H 8.475 0.004 1 278 52 52 THR C C 177.815 0.000 1 279 52 52 THR CA C 67.831 0.468 1 280 52 52 THR CB C 69.778 0.000 1 281 52 52 THR N N 118.611 0.059 1 282 53 53 ILE H H 8.704 0.006 1 283 53 53 ILE HA H 3.676 0.000 1 284 53 53 ILE C C 176.381 0.000 1 285 53 53 ILE CA C 64.049 0.019 1 286 53 53 ILE CB C 37.605 0.162 1 287 53 53 ILE N N 123.775 0.046 1 288 54 54 TRP H H 8.810 0.005 1 289 54 54 TRP HD1 H 7.377 0.000 1 290 54 54 TRP HE1 H 9.914 0.003 1 291 54 54 TRP C C 179.796 0.000 1 292 54 54 TRP CA C 63.189 0.055 1 293 54 54 TRP CB C 27.954 0.000 1 294 54 54 TRP N N 123.464 0.064 1 295 54 54 TRP NE1 N 130.176 0.020 1 296 55 55 PHE H H 8.629 0.007 1 297 55 55 PHE C C 176.933 0.000 1 298 55 55 PHE CA C 63.642 0.099 1 299 55 55 PHE CB C 38.711 0.000 1 300 55 55 PHE N N 119.683 0.033 1 301 56 56 GLN H H 7.747 0.006 1 302 56 56 GLN C C 179.123 0.000 1 303 56 56 GLN CA C 59.750 0.175 1 304 56 56 GLN CB C 28.349 0.000 1 305 56 56 GLN N N 119.364 0.089 1 306 57 57 ASN H H 8.460 0.011 1 307 57 57 ASN C C 177.874 0.000 1 308 57 57 ASN CA C 55.075 0.097 1 309 57 57 ASN CB C 38.805 0.065 1 310 57 57 ASN N N 117.795 0.047 1 311 58 58 ARG H H 8.628 0.007 1 312 58 58 ARG HB2 H -0.541 0.000 2 313 58 58 ARG C C 178.956 0.000 1 314 58 58 ARG CA C 56.138 0.023 1 315 58 58 ARG CB C 27.628 0.000 1 316 58 58 ARG N N 128.105 0.094 1 317 59 59 ARG H H 7.692 0.010 1 318 59 59 ARG C C 179.836 0.000 1 319 59 59 ARG CA C 60.060 0.199 1 320 59 59 ARG CB C 30.247 0.000 1 321 59 59 ARG N N 120.941 0.071 1 322 60 60 VAL H H 6.968 0.012 1 323 60 60 VAL HA H 3.726 0.000 1 324 60 60 VAL C C 178.198 0.000 1 325 60 60 VAL CA C 66.322 0.152 1 326 60 60 VAL CB C 31.523 0.457 1 327 60 60 VAL N N 121.156 0.175 1 328 61 61 LYS H H 7.463 0.011 1 329 61 61 LYS C C 178.033 0.000 1 330 61 61 LYS CA C 59.591 0.061 1 331 61 61 LYS CB C 32.163 0.258 1 332 61 61 LYS N N 120.921 0.108 1 333 62 62 GLU H H 7.811 0.009 1 334 62 62 GLU C C 177.804 0.000 1 335 62 62 GLU CA C 59.215 0.172 1 336 62 62 GLU CB C 29.591 0.232 1 337 62 62 GLU N N 118.057 0.141 1 338 63 63 LYS H H 7.632 0.005 1 339 63 63 LYS HA H 4.004 0.000 1 340 63 63 LYS HB2 H 2.038 0.000 2 341 63 63 LYS C C 178.339 0.000 1 342 63 63 LYS CA C 59.154 0.018 1 343 63 63 LYS CB C 31.734 0.325 1 344 63 63 LYS N N 117.804 0.077 1 345 64 64 LYS H H 7.900 0.009 1 346 64 64 LYS HA H 4.079 0.010 1 347 64 64 LYS HB2 H 1.974 0.002 2 348 64 64 LYS C C 178.968 0.000 1 349 64 64 LYS CA C 59.104 0.046 1 350 64 64 LYS CB C 32.512 0.262 1 351 64 64 LYS N N 119.621 0.056 1 352 65 65 VAL H H 8.035 0.008 1 353 65 65 VAL HA H 3.800 0.003 1 354 65 65 VAL HB H 2.261 0.030 1 355 65 65 VAL C C 178.231 0.000 1 356 65 65 VAL CA C 65.452 0.079 1 357 65 65 VAL CB C 31.776 0.305 1 358 65 65 VAL N N 119.788 0.145 1 359 66 66 ILE H H 8.061 0.004 1 360 66 66 ILE C C 177.970 0.000 1 361 66 66 ILE CA C 63.762 0.213 1 362 66 66 ILE CB C 37.845 0.260 1 363 66 66 ILE N N 120.928 0.045 1 364 67 67 ASN H H 8.108 0.004 1 365 67 67 ASN HA H 4.589 0.000 1 366 67 67 ASN HB2 H 2.873 0.000 2 367 67 67 ASN C C 176.524 0.000 1 368 67 67 ASN CA C 54.822 0.053 1 369 67 67 ASN CB C 38.589 0.050 1 370 67 67 ASN N N 119.198 0.054 1 371 68 68 LYS H H 7.865 0.004 1 372 68 68 LYS HA H 4.344 0.000 1 373 68 68 LYS HB2 H 1.839 0.000 2 374 68 68 LYS C C 177.406 0.000 1 375 68 68 LYS CA C 57.721 0.052 1 376 68 68 LYS CB C 32.558 0.197 1 377 68 68 LYS N N 121.078 0.185 1 378 69 69 LEU H H 7.915 0.005 1 379 69 69 LEU C C 177.720 0.000 1 380 69 69 LEU CA C 55.827 0.044 1 381 69 69 LEU CB C 42.050 0.221 1 382 69 69 LEU N N 121.247 0.075 1 383 70 70 LYS H H 7.953 0.004 1 384 70 70 LYS HA H 4.359 0.000 1 385 70 70 LYS HB2 H 1.916 0.000 2 386 70 70 LYS C C 176.888 0.000 1 387 70 70 LYS CA C 56.738 0.128 1 388 70 70 LYS CB C 32.740 0.275 1 389 70 70 LYS N N 120.974 0.049 1 390 71 71 THR H H 8.044 0.005 1 391 71 71 THR HA H 4.417 0.045 1 392 71 71 THR HG2 H 1.255 0.000 1 393 71 71 THR C C 174.730 0.000 1 394 71 71 THR CA C 61.930 0.052 1 395 71 71 THR CB C 69.852 0.032 1 396 71 71 THR N N 114.488 0.145 1 397 72 72 THR H H 8.043 0.007 1 398 72 72 THR HA H 4.465 0.000 1 399 72 72 THR HG2 H 1.244 0.000 1 400 72 72 THR C C 173.777 0.000 1 401 72 72 THR CA C 61.727 0.047 1 402 72 72 THR CB C 70.015 0.042 1 403 72 72 THR N N 115.923 0.153 1 404 73 73 SER H H 7.943 0.003 1 405 73 73 SER CA C 60.277 0.251 1 406 73 73 SER CB C 65.003 0.063 1 407 73 73 SER N N 123.847 0.055 1 stop_ save_