data_4622 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure, Hydrodynamics and thermodynamics of the UvrB C-terminal domain ; _BMRB_accession_number 4622 _BMRB_flat_file_name bmr4622.str _Entry_type original _Submission_date 2000-07-14 _Accession_date 2000-09-07 _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 Alexandrovich A. . . 2 Czish M. . . 3 Frenkiel T. A. . 4 Kelly G. P. . 5 Goosen N. . . 6 Moolenaar G. F. . 7 Chowdhry B. Z. . 8 Sanderson M. R. . 9 Lane A. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 308 "13C chemical shifts" 190 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-04 original author . stop_ _Original_release_date 2002-04-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure, Hydrodynamics and Thermodynamics of the UvrB C-terminal Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21554082 _PubMed_ID 11697728 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alexandrovich A. . . 2 Czisch M. . . 3 Frenkiel T. A. . 4 Kelly G. P. . 5 Goosen N. . . 6 Moolenaar G. F. . 7 Chowdhry B. Z. . 8 Sanderson M. R. . 9 Lane A. N. . stop_ _Journal_abbreviation 'J. Biomol. Struct. Dyn.' _Journal_volume 19 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 219 _Page_last 236 _Year 2001 _Details . loop_ _Keyword UvrB 'DNA repair' 'UvrC binding domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_UvrB _Saveframe_category molecular_system _Mol_system_name 'UvrB C-terminal domain' _Abbreviation_common UvrB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UvrB monomer 1' $UvrB 'UvrB monomer 2' $UvrB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'UvrB monomer 1' 1 'UvrB monomer 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_UvrB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'UvrB C-terminal domain' _Name_variant none _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; MHHHHHHLEPDNVPMDMSPK ALQQKIHELEGLMMQHAQNL EFEEAAQIRDQLHQLRELFI AAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 HIS 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 LEU 9 9 GLU 10 10 PRO 11 11 ASP 12 12 ASN 13 13 VAL 14 14 PRO 15 15 MET 16 16 ASP 17 17 MET 18 18 SER 19 19 PRO 20 20 LYS 21 21 ALA 22 22 LEU 23 23 GLN 24 24 GLN 25 25 LYS 26 26 ILE 27 27 HIS 28 28 GLU 29 29 LEU 30 30 GLU 31 31 GLY 32 32 LEU 33 33 MET 34 34 MET 35 35 GLN 36 36 HIS 37 37 ALA 38 38 GLN 39 39 ASN 40 40 LEU 41 41 GLU 42 42 PHE 43 43 GLU 44 44 GLU 45 45 ALA 46 46 ALA 47 47 GLN 48 48 ILE 49 49 ARG 50 50 ASP 51 51 GLN 52 52 LEU 53 53 HIS 54 54 GLN 55 55 LEU 56 56 ARG 57 57 GLU 58 58 LEU 59 59 PHE 60 60 ILE 61 61 ALA 62 62 ALA 63 63 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-10 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 1E52 "Solution Structure Of Escherichia Coli Uvrb C-Terminal Domain" 100.00 63 100.00 100.00 5.42e-35 DBJ BAA35437 "excinulease of nucleotide excision repair, DNA damage recognition component [Escherichia coli str. K12 substr. W3110]" 88.89 673 98.21 100.00 1.54e-27 DBJ BAB34280 "excision nuclease subunit B [Escherichia coli O157:H7 str. Sakai]" 88.89 673 98.21 100.00 1.54e-27 DBJ BAG76357 "DNA repair excision nuclease subunit B [Escherichia coli SE11]" 88.89 673 98.21 100.00 1.54e-27 DBJ BAI24221 "excinuclease UvrABC subunit UvrB [Escherichia coli O26:H11 str. 11368]" 88.89 673 98.21 100.00 1.54e-27 DBJ BAI29665 "excinuclease UvrABC subunit UvrB [Escherichia coli O103:H2 str. 12009]" 88.89 673 98.21 100.00 1.54e-27 EMBL CAA27314 "uvrB [Escherichia coli]" 88.89 673 98.21 100.00 1.51e-27 EMBL CAA27357 "unnamed protein product [Escherichia coli]" 88.89 673 98.21 100.00 1.54e-27 EMBL CAP75249 "UvrABC system protein B [Escherichia coli LF82]" 88.89 673 98.21 100.00 1.54e-27 EMBL CAQ31280 "DNA repair; excision nuclease subunit B, subunit of UvrABC Nucleotide Excision Repair Complex [Escherichia coli BL21(DE3)]" 88.89 673 98.21 100.00 1.54e-27 EMBL CAQ89833 "excinulease of nucleotide excision repair, DNA damage recognition component [Escherichia fergusonii ATCC 35469]" 88.89 673 98.21 100.00 1.45e-27 GB AAC73866 "exision nuclease of nucleotide excision repair, DNA damage recognition component [Escherichia coli str. K-12 substr. MG1655]" 88.89 673 98.21 100.00 1.54e-27 GB AAG55150 "DNA repair; excision nuclease subunit B [Escherichia coli O157:H7 str. EDL933]" 88.89 673 98.21 100.00 1.54e-27 GB AAN79333 "Excinuclease ABC subunit B [Escherichia coli CFT073]" 88.89 673 98.21 100.00 1.54e-27 GB AAZ87507 "DNA repair excision nuclease subunit B [Shigella sonnei Ss046]" 88.89 673 98.21 100.00 1.54e-27 GB ABB65345 "excision nuclease subunit B [Shigella boydii Sb227]" 88.89 673 98.21 100.00 1.54e-27 REF NP_308884 "excinuclease ABC subunit B [Escherichia coli O157:H7 str. Sakai]" 88.89 673 98.21 100.00 1.54e-27 REF NP_415300 "exision nuclease of nucleotide excision repair, DNA damage recognition component [Escherichia coli str. K-12 substr. MG1655]" 88.89 673 98.21 100.00 1.54e-27 REF WP_000042508 "excinuclease ABC subunit B [Escherichia coli]" 88.89 673 98.21 100.00 1.51e-27 REF WP_000042514 "excinuclease ABC subunit B [Escherichia coli]" 88.89 673 98.21 100.00 1.56e-27 REF WP_000042517 "MULTISPECIES: excinuclease ABC subunit B [Enterobacteriaceae]" 88.89 673 98.21 100.00 1.54e-27 SP A1A921 "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" 88.89 673 98.21 100.00 1.54e-27 SP A7ZJI8 "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" 88.89 673 98.21 100.00 1.54e-27 SP A7ZY35 "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" 88.89 673 98.21 100.00 1.54e-27 SP B1IXI9 "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" 88.89 673 98.21 100.00 1.54e-27 SP B1LM70 "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" 88.89 673 98.21 100.00 1.54e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid $UvrB 'E. coli' 562 Bacteria . Escherichia coli pp3398 pNP118 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 $UvrB 'recombinant technology' 'E. coli' Escherichia coli BL21:DE3 plasmid pET-His 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 $UvrB 10 mg/mL '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity INOVA' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-edited_HSQC-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited HSQC-NOESY' _Sample_label $sample_1 save_ save_13C-edited_HSQC-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited HSQC-NOESY' _Sample_label $sample_1 save_ save_13C/12C-filtered_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/12C-filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH temperature 293 . K 'ionic strength' 0.2 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 external direct external . . $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0 external indirect . . . $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 external indirect . . . $entry_citation $entry_citation 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'UvrB monomer 1' _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 . 7 HIS CA C 56.302 0.026 . 2 . 7 HIS HA H 4.541 0.000 . 3 . 8 LEU N N 123.675 0.009 . 4 . 8 LEU H H 8.201 0.001 . 5 . 8 LEU CA C 54.770 0.016 . 6 . 8 LEU HA H 4.308 0.000 . 7 . 8 LEU CB C 42.576 0.018 . 8 . 8 LEU HB2 H 1.550 0.001 . 9 . 8 LEU HB3 H 1.470 0.005 . 10 . 8 LEU CG C 26.988 0.027 . 11 . 8 LEU HG H 1.396 0.005 . 12 . 8 LEU CD1 C 23.545 0.023 . 13 . 8 LEU HD1 H 0.801 0.001 . 14 . 8 LEU CD2 C 25.249 0.074 . 15 . 8 LEU HD2 H 0.839 0.002 . 16 . 9 GLU N N 123.319 0.020 . 17 . 9 GLU H H 8.373 0.000 . 18 . 9 GLU CA C 54.260 0.010 . 19 . 9 GLU HA H 4.529 0.002 . 20 . 9 GLU CB C 29.642 0.027 . 21 . 9 GLU HB2 H 1.866 0.002 . 22 . 9 GLU HB3 H 2.048 0.003 . 23 . 9 GLU CG C 35.999 0.040 . 24 . 9 GLU HG2 H 2.265 0.004 . 25 . 10 PRO CD C 50.588 0.029 . 26 . 10 PRO CA C 63.656 0.011 . 27 . 10 PRO HA H 4.340 0.004 . 28 . 10 PRO CB C 32.139 0.016 . 29 . 10 PRO HB2 H 1.910 0.003 . 30 . 10 PRO HB3 H 2.262 0.003 . 31 . 10 PRO CG C 27.514 0.008 . 32 . 10 PRO HG2 H 1.965 0.002 . 33 . 10 PRO HG3 H 2.003 0.002 . 34 . 10 PRO HD2 H 3.702 0.003 . 35 . 10 PRO HD3 H 3.746 0.021 . 36 . 11 ASP N N 119.271 0.016 . 37 . 11 ASP H H 8.414 0.001 . 38 . 11 ASP CA C 54.498 0.035 . 39 . 11 ASP HA H 4.528 0.000 . 40 . 11 ASP CB C 41.005 0.000 . 41 . 11 ASP HB2 H 2.589 0.002 . 42 . 11 ASP HB3 H 2.661 0.003 . 43 . 12 ASN N N 118.397 0.001 . 44 . 12 ASN H H 8.275 0.000 . 45 . 12 ASN CA C 53.167 0.017 . 46 . 12 ASN HA H 4.694 0.001 . 47 . 12 ASN CB C 39.199 0.000 . 48 . 12 ASN HB2 H 2.713 0.000 . 49 . 12 ASN HB3 H 2.800 0.001 . 50 . 12 ASN ND2 N 112.253 0.029 . 51 . 12 ASN HD21 H 6.894 0.001 . 52 . 12 ASN HD22 H 7.611 0.000 . 53 . 13 VAL N N 121.574 0.022 . 54 . 13 VAL H H 7.964 0.000 . 55 . 13 VAL CA C 60.095 0.029 . 56 . 13 VAL HA H 4.340 0.000 . 57 . 13 VAL CB C 32.675 0.016 . 58 . 13 VAL HB H 2.070 0.002 . 59 . 13 VAL CG1 C 20.718 0.025 . 60 . 13 VAL HG1 H 0.902 0.001 . 61 . 13 VAL CG2 C 21.237 0.013 . 62 . 13 VAL HG2 H 0.938 0.000 . 63 . 14 PRO CD C 50.950 0.003 . 64 . 14 PRO CA C 63.139 0.001 . 65 . 14 PRO HA H 4.405 0.001 . 66 . 14 PRO CB C 32.183 0.028 . 67 . 14 PRO HB2 H 1.913 0.007 . 68 . 14 PRO HB3 H 2.255 0.004 . 69 . 14 PRO CG C 27.576 0.027 . 70 . 14 PRO HG2 H 1.929 0.002 . 71 . 14 PRO HG3 H 2.020 0.002 . 72 . 14 PRO HD2 H 3.640 0.001 . 73 . 14 PRO HD3 H 3.839 0.001 . 74 . 15 MET N N 120.853 0.022 . 75 . 15 MET H H 8.447 0.000 . 76 . 15 MET CA C 56.036 0.007 . 77 . 15 MET HA H 4.329 0.000 . 78 . 15 MET CB C 33.216 0.046 . 79 . 15 MET HB2 H 2.023 0.004 . 80 . 15 MET CG C 31.947 0.032 . 81 . 15 MET HG2 H 2.565 0.008 . 82 . 15 MET HG3 H 2.533 0.005 . 83 . 15 MET CE C 17.137 0.047 . 84 . 15 MET HE H 2.061 0.001 . 85 . 16 ASP N N 121.392 0.005 . 86 . 16 ASP H H 8.271 0.000 . 87 . 16 ASP CA C 54.211 0.045 . 88 . 16 ASP HA H 4.528 0.000 . 89 . 16 ASP CB C 40.975 0.001 . 90 . 16 ASP HB2 H 2.640 0.000 . 91 . 16 ASP HB3 H 2.702 0.000 . 92 . 17 MET N N 121.220 0.017 . 93 . 17 MET H H 8.158 0.000 . 94 . 17 MET CA C 54.646 0.064 . 95 . 17 MET HA H 4.529 0.000 . 96 . 17 MET CB C 32.374 0.042 . 97 . 17 MET HB2 H 1.891 0.000 . 98 . 17 MET CG C 32.628 0.042 . 99 . 17 MET HG2 H 2.473 0.001 . 100 . 17 MET HG3 H 2.601 0.002 . 101 . 17 MET CE C 17.191 0.038 . 102 . 17 MET HE H 2.025 0.000 . 103 . 18 SER N N 118.578 0.019 . 104 . 18 SER H H 8.379 0.000 . 105 . 18 SER CA C 56.915 0.000 . 106 . 18 SER HA H 4.658 0.000 . 107 . 18 SER CB C 62.928 0.042 . 108 . 18 SER HB2 H 4.053 0.001 . 109 . 18 SER HB3 H 4.286 0.001 . 110 . 19 PRO CD C 49.981 0.045 . 111 . 19 PRO CA C 66.413 0.028 . 112 . 19 PRO HA H 4.248 0.000 . 113 . 19 PRO CB C 31.700 0.055 . 114 . 19 PRO HB2 H 1.925 0.002 . 115 . 19 PRO HB3 H 2.258 0.002 . 116 . 19 PRO CG C 27.771 0.049 . 117 . 19 PRO HG2 H 1.932 0.000 . 118 . 19 PRO HG3 H 2.019 0.001 . 119 . 19 PRO HD2 H 3.482 0.002 . 120 . 19 PRO HD3 H 3.563 0.001 . 121 . 20 LYS N N 116.455 0.014 . 122 . 20 LYS H H 8.166 0.000 . 123 . 20 LYS CA C 59.351 0.026 . 124 . 20 LYS HA H 4.093 0.001 . 125 . 20 LYS CB C 32.420 0.008 . 126 . 20 LYS HB2 H 1.754 0.001 . 127 . 20 LYS HB3 H 1.898 0.004 . 128 . 20 LYS CG C 25.039 0.038 . 129 . 20 LYS HG2 H 1.525 0.003 . 130 . 20 LYS HG3 H 1.407 0.003 . 131 . 20 LYS CD C 29.123 0.038 . 132 . 20 LYS HD2 H 1.698 0.004 . 133 . 20 LYS CE C 42.053 0.032 . 134 . 20 LYS HE2 H 2.990 0.002 . 135 . 21 ALA N N 123.319 0.019 . 136 . 21 ALA H H 7.653 0.001 . 137 . 21 ALA CA C 54.795 0.034 . 138 . 21 ALA HA H 4.168 0.000 . 139 . 21 ALA CB C 18.475 0.037 . 140 . 21 ALA HB H 1.496 0.001 . 141 . 22 LEU N N 120.869 0.020 . 142 . 22 LEU H H 8.561 0.001 . 143 . 22 LEU CA C 58.090 0.048 . 144 . 22 LEU HA H 4.077 0.001 . 145 . 22 LEU CB C 42.545 0.007 . 146 . 22 LEU HB2 H 1.957 0.001 . 147 . 22 LEU CG C 24.939 0.011 . 148 . 22 LEU HG H 1.497 0.000 . 149 . 22 LEU CD1 C 24.337 0.055 . 150 . 22 LEU HD1 H 0.859 0.001 . 151 . 22 LEU CD2 C 24.615 0.061 . 152 . 22 LEU HD2 H 0.925 0.001 . 153 . 23 GLN N N 117.869 0.001 . 154 . 23 GLN H H 8.352 0.001 . 155 . 23 GLN CA C 59.105 0.021 . 156 . 23 GLN HA H 3.577 0.005 . 157 . 23 GLN CB C 28.546 0.000 . 158 . 23 GLN HB2 H 2.061 0.003 . 159 . 23 GLN CG C 34.077 0.000 . 160 . 23 GLN HG2 H 2.136 0.000 . 161 . 23 GLN HG3 H 2.093 0.000 . 162 . 23 GLN NE2 N 111.347 0.017 . 163 . 23 GLN HE21 H 6.805 0.001 . 164 . 23 GLN HE22 H 6.897 0.000 . 165 . 24 GLN N N 118.748 0.004 . 166 . 24 GLN H H 7.788 0.001 . 167 . 24 GLN CA C 59.075 0.047 . 168 . 24 GLN HA H 4.085 0.000 . 169 . 24 GLN CB C 28.288 0.040 . 170 . 24 GLN HB2 H 2.220 0.001 . 171 . 24 GLN HB3 H 2.138 0.000 . 172 . 24 GLN CG C 33.767 0.030 . 173 . 24 GLN HG2 H 2.510 0.001 . 174 . 24 GLN HG3 H 2.427 0.003 . 175 . 24 GLN NE2 N 111.871 0.017 . 176 . 24 GLN HE21 H 6.871 0.001 . 177 . 24 GLN HE22 H 7.700 0.001 . 178 . 25 LYS N N 121.562 0.013 . 179 . 25 LYS H H 7.943 0.001 . 180 . 25 LYS CA C 58.276 0.000 . 181 . 25 LYS HA H 4.154 0.000 . 182 . 25 LYS CB C 31.649 0.016 . 183 . 25 LYS HB2 H 2.022 0.001 . 184 . 25 LYS CG C 24.773 0.045 . 185 . 25 LYS HG2 H 1.490 0.002 . 186 . 25 LYS CD C 28.316 0.024 . 187 . 25 LYS HD2 H 1.741 0.000 . 188 . 25 LYS CE C 41.834 0.033 . 189 . 25 LYS HE2 H 2.828 0.002 . 190 . 26 ILE N N 119.981 0.000 . 191 . 26 ILE H H 8.481 0.000 . 192 . 26 ILE CA C 65.857 0.017 . 193 . 26 ILE HA H 3.474 0.000 . 194 . 26 ILE CB C 38.090 0.049 . 195 . 26 ILE HB H 1.752 0.001 . 196 . 26 ILE CG2 C 16.670 0.007 . 197 . 26 ILE HG2 H 0.772 0.002 . 198 . 26 ILE CG1 C 26.807 0.040 . 199 . 26 ILE HG12 H 1.094 0.001 . 200 . 26 ILE CD1 C 13.597 0.042 . 201 . 26 ILE HD1 H 0.569 0.002 . 202 . 27 HIS N N 117.694 0.003 . 203 . 27 HIS H H 7.923 0.001 . 204 . 27 HIS CA C 59.167 0.054 . 205 . 27 HIS HA H 4.459 0.004 . 206 . 27 HIS CB C 29.828 0.049 . 207 . 27 HIS HB2 H 3.260 0.002 . 208 . 28 GLU N N 121.034 0.013 . 209 . 28 GLU H H 8.307 0.000 . 210 . 28 GLU CA C 59.354 0.019 . 211 . 28 GLU HA H 3.980 0.004 . 212 . 28 GLU CB C 29.872 0.014 . 213 . 28 GLU HB2 H 2.219 0.001 . 214 . 28 GLU HB3 H 2.287 0.002 . 215 . 28 GLU CG C 36.233 0.008 . 216 . 28 GLU HG2 H 2.170 0.001 . 217 . 28 GLU HG3 H 2.462 0.002 . 218 . 29 LEU N N 120.866 0.015 . 219 . 29 LEU H H 8.733 0.001 . 220 . 29 LEU CA C 58.325 0.011 . 221 . 29 LEU HA H 4.111 0.000 . 222 . 29 LEU CB C 41.480 0.001 . 223 . 29 LEU HB2 H 1.366 0.000 . 224 . 29 LEU HB3 H 2.044 0.000 . 225 . 29 LEU CG C 24.676 0.000 . 226 . 29 LEU HG H 1.272 0.000 . 227 . 29 LEU CD1 C 25.772 0.053 . 228 . 29 LEU HD1 H 0.969 0.000 . 229 . 29 LEU CD2 C 22.538 0.041 . 230 . 29 LEU HD2 H 0.906 0.001 . 231 . 30 GLU N N 120.512 0.008 . 232 . 30 GLU H H 8.943 0.000 . 233 . 30 GLU CA C 60.841 0.014 . 234 . 30 GLU HA H 3.850 0.000 . 235 . 30 GLU CB C 29.698 0.000 . 236 . 30 GLU HB2 H 1.976 0.000 . 237 . 30 GLU CG C 38.118 0.030 . 238 . 30 GLU HG2 H 2.179 0.001 . 239 . 30 GLU HG3 H 2.620 0.001 . 240 . 31 GLY N N 105.194 0.004 . 241 . 31 GLY H H 7.627 0.000 . 242 . 31 GLY CA C 47.265 0.000 . 243 . 31 GLY HA3 H 3.829 0.000 . 244 . 31 GLY HA2 H 3.906 0.000 . 245 . 32 LEU N N 124.382 0.003 . 246 . 32 LEU H H 7.903 0.000 . 247 . 32 LEU CA C 57.815 0.007 . 248 . 32 LEU HA H 4.034 0.000 . 249 . 32 LEU CB C 42.590 0.023 . 250 . 32 LEU HB2 H 1.680 0.002 . 251 . 32 LEU HB3 H 1.856 0.003 . 252 . 32 LEU CG C 24.408 0.000 . 253 . 32 LEU HG H 1.217 0.001 . 254 . 32 LEU CD1 C 23.837 0.051 . 255 . 32 LEU HD1 H 0.860 0.002 . 256 . 32 LEU CD2 C 23.326 0.064 . 257 . 32 LEU HD2 H 0.877 0.000 . 258 . 33 MET N N 119.986 0.015 . 259 . 33 MET H H 9.033 0.000 . 260 . 33 MET CA C 60.822 0.000 . 261 . 33 MET HA H 3.753 0.000 . 262 . 33 MET CB C 33.488 0.000 . 263 . 33 MET HB2 H 2.002 0.000 . 264 . 33 MET CG C 30.905 0.000 . 265 . 33 MET HG2 H 2.491 0.000 . 266 . 33 MET HG3 H 2.639 0.000 . 267 . 33 MET CE C 17.403 0.046 . 268 . 33 MET HE H 2.273 0.001 . 269 . 34 MET N N 114.876 0.001 . 270 . 34 MET H H 7.777 0.001 . 271 . 34 MET CA C 57.356 0.056 . 272 . 34 MET HA H 4.444 0.002 . 273 . 34 MET CB C 30.945 0.000 . 274 . 34 MET HB2 H 2.216 0.000 . 275 . 34 MET CG C 32.159 0.021 . 276 . 34 MET HG2 H 2.820 0.003 . 277 . 34 MET CE C 16.669 0.024 . 278 . 34 MET HE H 2.160 0.001 . 279 . 35 GLN N N 122.270 0.001 . 280 . 35 GLN H H 8.032 0.001 . 281 . 35 GLN CA C 59.081 0.008 . 282 . 35 GLN HA H 3.993 0.007 . 283 . 35 GLN CB C 28.624 0.023 . 284 . 35 GLN HB2 H 2.057 0.001 . 285 . 35 GLN CG C 33.928 0.015 . 286 . 35 GLN HG2 H 2.260 0.000 . 287 . 35 GLN HG3 H 2.145 0.000 . 288 . 35 GLN NE2 N 111.372 0.029 . 289 . 35 GLN HE21 H 6.719 0.000 . 290 . 35 GLN HE22 H 7.268 0.000 . 291 . 36 HIS N N 117.168 0.010 . 292 . 36 HIS H H 8.403 0.000 . 293 . 36 HIS CA C 59.703 0.000 . 294 . 36 HIS HA H 4.453 0.005 . 295 . 36 HIS CB C 27.922 0.000 . 296 . 36 HIS HB2 H 2.966 0.000 . 297 . 36 HIS HB3 H 2.998 0.000 . 298 . 37 ALA N N 121.747 0.015 . 299 . 37 ALA H H 8.453 0.001 . 300 . 37 ALA CA C 55.798 0.052 . 301 . 37 ALA HA H 3.631 0.010 . 302 . 37 ALA CB C 18.694 0.027 . 303 . 37 ALA HB H 1.693 0.002 . 304 . 38 GLN N N 118.579 0.018 . 305 . 38 GLN H H 8.306 0.002 . 306 . 38 GLN CA C 58.534 0.036 . 307 . 38 GLN HA H 3.987 0.000 . 308 . 38 GLN CB C 28.354 0.001 . 309 . 38 GLN HB2 H 2.210 0.002 . 310 . 38 GLN HB3 H 2.124 0.001 . 311 . 38 GLN CG C 34.019 0.042 . 312 . 38 GLN HG2 H 2.491 0.001 . 313 . 38 GLN NE2 N 111.011 0.013 . 314 . 38 GLN HE21 H 6.812 0.000 . 315 . 38 GLN HE22 H 7.436 0.003 . 316 . 39 ASN N N 115.761 0.018 . 317 . 39 ASN H H 7.259 0.001 . 318 . 39 ASN CA C 52.699 0.000 . 319 . 39 ASN HA H 4.706 0.000 . 320 . 39 ASN CB C 38.909 0.006 . 321 . 39 ASN HB2 H 2.558 0.002 . 322 . 39 ASN HB3 H 2.946 0.001 . 323 . 39 ASN ND2 N 112.414 0.007 . 324 . 39 ASN HD21 H 6.852 0.000 . 325 . 39 ASN HD22 H 7.452 0.000 . 326 . 40 LEU N N 113.991 0.017 . 327 . 40 LEU H H 7.613 0.000 . 328 . 40 LEU CA C 55.715 0.031 . 329 . 40 LEU HA H 2.457 0.001 . 330 . 40 LEU CB C 37.803 0.000 . 331 . 40 LEU HB2 H 2.108 0.000 . 332 . 40 LEU CG C 23.402 0.040 . 333 . 40 LEU HG H 1.000 0.001 . 334 . 40 LEU CD1 C 25.445 0.011 . 335 . 40 LEU HD1 H 0.854 0.000 . 336 . 41 GLU N N 123.683 0.012 . 337 . 41 GLU H H 8.137 0.001 . 338 . 41 GLU CA C 53.466 0.036 . 339 . 41 GLU HA H 4.450 0.007 . 340 . 41 GLU CB C 26.238 0.000 . 341 . 41 GLU HB2 H 2.171 0.000 . 342 . 41 GLU CG C 35.210 0.000 . 343 . 41 GLU HG2 H 2.186 0.000 . 344 . 41 GLU HG3 H 2.110 0.000 . 345 . 42 PHE N N 118.398 0.003 . 346 . 42 PHE H H 6.904 0.000 . 347 . 42 PHE CA C 60.201 0.054 . 348 . 42 PHE HA H 3.948 0.010 . 349 . 42 PHE CB C 39.474 0.041 . 350 . 42 PHE HB2 H 3.035 0.002 . 351 . 42 PHE HB3 H 3.234 0.001 . 352 . 42 PHE CD1 C 131.485 0.000 . 353 . 42 PHE HD1 H 7.440 0.000 . 354 . 42 PHE CE1 C 132.816 0.000 . 355 . 42 PHE HE1 H 7.659 0.000 . 356 . 42 PHE CZ C 129.946 0.000 . 357 . 42 PHE HZ H 7.006 0.000 . 358 . 43 GLU N N 124.030 0.002 . 359 . 43 GLU H H 10.355 0.002 . 360 . 43 GLU CA C 61.475 0.032 . 361 . 43 GLU HA H 3.931 0.000 . 362 . 43 GLU CB C 27.035 0.049 . 363 . 43 GLU HB2 H 1.694 0.001 . 364 . 43 GLU CG C 37.476 0.000 . 365 . 43 GLU HG2 H 2.240 0.000 . 366 . 43 GLU HG3 H 2.659 0.000 . 367 . 44 GLU N N 122.089 0.016 . 368 . 44 GLU H H 8.748 0.001 . 369 . 44 GLU CA C 59.938 0.049 . 370 . 44 GLU HA H 3.724 0.000 . 371 . 44 GLU CB C 27.026 0.058 . 372 . 44 GLU HB2 H 1.875 0.001 . 373 . 44 GLU CG C 37.160 0.057 . 374 . 44 GLU HG2 H 2.027 0.001 . 375 . 44 GLU HG3 H 1.940 0.000 . 376 . 45 ALA N N 120.505 0.018 . 377 . 45 ALA H H 7.835 0.000 . 378 . 45 ALA CA C 55.735 0.039 . 379 . 45 ALA HA H 3.641 0.013 . 380 . 45 ALA CB C 15.647 0.026 . 381 . 45 ALA HB H 0.470 0.000 . 382 . 46 ALA N N 119.977 0.015 . 383 . 46 ALA H H 8.087 0.001 . 384 . 46 ALA CA C 55.486 0.036 . 385 . 46 ALA HA H 3.986 0.003 . 386 . 46 ALA CB C 17.955 0.021 . 387 . 46 ALA HB H 1.592 0.003 . 388 . 47 GLN N N 116.110 0.006 . 389 . 47 GLN H H 7.258 0.001 . 390 . 47 GLN CA C 59.052 0.060 . 391 . 47 GLN HA H 4.115 0.000 . 392 . 47 GLN CB C 28.338 0.023 . 393 . 47 GLN HB2 H 2.154 0.001 . 394 . 47 GLN CG C 33.768 0.038 . 395 . 47 GLN HG2 H 2.389 0.001 . 396 . 47 GLN HG3 H 2.518 0.001 . 397 . 47 GLN NE2 N 111.190 0.016 . 398 . 47 GLN HE21 H 6.807 0.001 . 399 . 47 GLN HE22 H 7.383 0.001 . 400 . 48 ILE N N 119.978 0.011 . 401 . 48 ILE H H 7.803 0.001 . 402 . 48 ILE CA C 64.241 0.000 . 403 . 48 ILE HA H 3.801 0.002 . 404 . 48 ILE CB C 37.153 0.050 . 405 . 48 ILE HB H 1.818 0.001 . 406 . 48 ILE CG2 C 20.899 0.083 . 407 . 48 ILE HG2 H 1.137 0.002 . 408 . 48 ILE CG1 C 28.923 0.000 . 409 . 48 ILE HG12 H 1.136 0.000 . 410 . 48 ILE CD1 C 12.752 0.024 . 411 . 48 ILE HD1 H 0.887 0.001 . 412 . 49 ARG N N 122.799 0.002 . 413 . 49 ARG H H 8.864 0.000 . 414 . 49 ARG CA C 59.849 0.000 . 415 . 49 ARG HA H 4.099 0.000 . 416 . 49 ARG CB C 29.810 0.000 . 417 . 49 ARG HB2 H 2.080 0.000 . 418 . 49 ARG CG C 25.758 0.000 . 419 . 49 ARG HG2 H 1.999 0.000 . 420 . 49 ARG CD C 43.735 0.003 . 421 . 49 ARG HD2 H 3.380 0.000 . 422 . 49 ARG HD3 H 3.612 0.000 . 423 . 49 ARG NE N 109.773 0.005 . 424 . 49 ARG HE H 6.745 0.000 . 425 . 50 ASP N N 120.148 0.021 . 426 . 50 ASP H H 8.107 0.002 . 427 . 50 ASP CA C 57.564 0.000 . 428 . 50 ASP HA H 4.605 0.002 . 429 . 50 ASP CB C 39.382 0.000 . 430 . 50 ASP HB2 H 2.814 0.000 . 431 . 50 ASP HB3 H 2.869 0.000 . 432 . 51 GLN N N 123.146 0.014 . 433 . 51 GLN H H 7.931 0.000 . 434 . 51 GLN CA C 59.288 0.043 . 435 . 51 GLN HA H 4.198 0.000 . 436 . 51 GLN CB C 28.867 0.040 . 437 . 51 GLN HB2 H 2.325 0.002 . 438 . 51 GLN CG C 34.023 0.059 . 439 . 51 GLN HG2 H 2.592 0.001 . 440 . 51 GLN HG3 H 2.327 0.001 . 441 . 51 GLN NE2 N 109.065 0.002 . 442 . 51 GLN HE21 H 6.746 0.000 . 443 . 51 GLN HE22 H 7.265 0.000 . 444 . 52 LEU N N 121.917 0.003 . 445 . 52 LEU H H 9.153 0.001 . 446 . 52 LEU CA C 58.395 0.059 . 447 . 52 LEU HA H 3.965 0.005 . 448 . 52 LEU CB C 42.582 0.042 . 449 . 52 LEU HB2 H 2.085 0.000 . 450 . 52 LEU CG C 26.962 0.066 . 451 . 52 LEU HG H 1.096 0.001 . 452 . 52 LEU CD1 C 26.279 0.053 . 453 . 52 LEU HD1 H 1.026 0.001 . 454 . 52 LEU CD2 C 26.066 0.003 . 455 . 52 LEU HD2 H 0.827 0.002 . 456 . 53 HIS N N 118.050 0.018 . 457 . 53 HIS H H 8.237 0.002 . 458 . 53 HIS CA C 59.838 0.001 . 459 . 53 HIS HA H 4.388 0.005 . 460 . 53 HIS CB C 30.440 0.000 . 461 . 53 HIS HB2 H 3.345 0.000 . 462 . 54 GLN N N 116.814 0.003 . 463 . 54 GLN H H 7.427 0.001 . 464 . 54 GLN CA C 58.711 0.093 . 465 . 54 GLN HA H 4.123 0.005 . 466 . 54 GLN CB C 28.608 0.036 . 467 . 54 GLN HB2 H 2.272 0.002 . 468 . 54 GLN CG C 34.001 0.062 . 469 . 54 GLN HG2 H 2.599 0.001 . 470 . 54 GLN HG3 H 2.441 0.001 . 471 . 54 GLN NE2 N 111.199 0.024 . 472 . 54 GLN HE21 H 6.904 0.001 . 473 . 54 GLN HE22 H 7.503 0.001 . 474 . 55 LEU N N 120.149 0.026 . 475 . 55 LEU H H 8.239 0.001 . 476 . 55 LEU CA C 58.073 0.016 . 477 . 55 LEU HA H 4.115 0.003 . 478 . 55 LEU CB C 42.280 0.048 . 479 . 55 LEU HB2 H 1.492 0.000 . 480 . 55 LEU CG C 26.550 0.046 . 481 . 55 LEU HG H 1.824 0.001 . 482 . 55 LEU CD1 C 26.701 0.045 . 483 . 55 LEU HD1 H 0.860 0.001 . 484 . 55 LEU CD2 C 23.332 0.058 . 485 . 55 LEU HD2 H 0.858 0.001 . 486 . 56 ARG N N 118.222 0.003 . 487 . 56 ARG H H 8.671 0.000 . 488 . 56 ARG CA C 60.382 0.035 . 489 . 56 ARG HA H 3.993 0.006 . 490 . 56 ARG CB C 29.721 0.000 . 491 . 56 ARG HB2 H 1.951 0.000 . 492 . 56 ARG CG C 29.123 0.047 . 493 . 56 ARG HG2 H 1.919 0.002 . 494 . 56 ARG CD C 43.544 0.054 . 495 . 56 ARG HD2 H 3.194 0.001 . 496 . 56 ARG NE N 109.691 0.000 . 497 . 56 ARG HE H 7.361 0.000 . 498 . 57 GLU N N 117.875 0.019 . 499 . 57 GLU H H 7.551 0.001 . 500 . 57 GLU CA C 59.124 0.044 . 501 . 57 GLU HA H 4.048 0.000 . 502 . 57 GLU CB C 29.618 0.014 . 503 . 57 GLU HB2 H 2.096 0.001 . 504 . 57 GLU CG C 36.537 0.050 . 505 . 57 GLU HG2 H 2.310 0.000 . 506 . 57 GLU HG3 H 2.148 0.002 . 507 . 58 LEU N N 120.156 0.007 . 508 . 58 LEU H H 7.751 0.000 . 509 . 58 LEU CA C 57.300 0.000 . 510 . 58 LEU HA H 4.121 0.000 . 511 . 58 LEU CB C 42.036 0.018 . 512 . 58 LEU HB2 H 1.991 0.001 . 513 . 58 LEU CG C 25.145 0.000 . 514 . 58 LEU HG H 1.513 0.001 . 515 . 58 LEU CD1 C 25.507 0.054 . 516 . 58 LEU HD1 H 0.922 0.001 . 517 . 58 LEU CD2 C 23.031 0.020 . 518 . 58 LEU HD2 H 0.873 0.001 . 519 . 59 PHE N N 119.804 0.004 . 520 . 59 PHE H H 8.365 0.000 . 521 . 59 PHE CA C 60.431 0.041 . 522 . 59 PHE HA H 4.208 0.003 . 523 . 59 PHE CB C 39.685 0.008 . 524 . 59 PHE HB2 H 3.032 0.001 . 525 . 59 PHE HB3 H 3.231 0.001 . 526 . 59 PHE CD1 C 131.577 0.000 . 527 . 59 PHE HD1 H 7.209 0.001 . 528 . 59 PHE CE1 C 131.608 0.000 . 529 . 59 PHE HE1 H 7.327 0.000 . 530 . 59 PHE CZ C 130.078 0.000 . 531 . 59 PHE HZ H 7.246 0.000 . 532 . 60 ILE N N 120.687 0.004 . 533 . 60 ILE H H 8.091 0.000 . 534 . 60 ILE CA C 63.417 0.044 . 535 . 60 ILE HA H 3.707 0.005 . 536 . 60 ILE CB C 38.360 0.052 . 537 . 60 ILE HB H 1.919 0.001 . 538 . 60 ILE CG2 C 17.419 0.030 . 539 . 60 ILE HG2 H 0.917 0.001 . 540 . 60 ILE CG1 C 28.610 0.004 . 541 . 60 ILE HG12 H 1.278 0.002 . 542 . 60 ILE CD1 C 13.265 0.030 . 543 . 60 ILE HD1 H 0.874 0.001 . 544 . 61 ALA N N 123.327 0.002 . 545 . 61 ALA H H 7.707 0.000 . 546 . 61 ALA CA C 53.375 0.042 . 547 . 61 ALA HA H 4.195 0.000 . 548 . 61 ALA CB C 18.731 0.038 . 549 . 61 ALA HB H 1.458 0.002 . 550 . 62 ALA N N 121.559 0.020 . 551 . 62 ALA H H 7.721 0.000 . 552 . 62 ALA CA C 52.428 0.048 . 553 . 62 ALA HA H 4.347 0.000 . 554 . 62 ALA CB C 19.483 0.027 . 555 . 62 ALA HB H 1.381 0.002 . 556 . 63 SER N N 120.502 0.021 . 557 . 63 SER H H 7.523 0.000 . 558 . 63 SER CA C 60.581 0.028 . 559 . 63 SER HA H 4.130 0.002 . 560 . 63 SER CB C 65.042 0.037 . 561 . 63 SER HB2 H 3.646 0.002 . 562 . 63 SER HB3 H 3.752 0.004 . stop_ save_