data_17689 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Novel dimeric structure of phage phi29-encoded protein p56: Insights into Uracil-DNA glycosylase inhibition ; _BMRB_accession_number 17689 _BMRB_flat_file_name bmr17689.str _Entry_type original _Submission_date 2011-06-06 _Accession_date 2011-06-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of Uracil-DNA glycosylase inhibitor p56 from phage phi-29' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Asensio 'Juan Luis' . . 2 Perez-Lago Laura . . 3 'M. Lazaro' Jose . . 4 Gonzalez Carlos . . 5 Serrano-Heras Gemma . . 6 Salas Margarita . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 323 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-22 original author . stop_ _Original_release_date 2012-02-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Novel dimeric structure of phage 29-encoded protein p56: insights into uracil-DNA glycosylase inhibition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21890898 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Asensio 'Juan Luis' . . 2 Perez-Lago Laura . . 3 Lazaro Jose M. . 4 Gonzalez Carlos . . 5 Serrano-Heras Gemma . . 6 Salas Margarita . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 39 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9779 _Page_last 9788 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Uracil-DNA glycosylase inhibitor p56' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'p56 chain A' $p56 'p56 chain B' $p56 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_p56 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p56 _Molecular_mass 6571.369 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MVQNDFVDSYDVTMLLQDDD GKQYYEYHKGLSLSDFEVLY GNTADEIIKLRLDKVL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLN 4 ASN 5 ASP 6 PHE 7 VAL 8 ASP 9 SER 10 TYR 11 ASP 12 VAL 13 THR 14 MET 15 LEU 16 LEU 17 GLN 18 ASP 19 ASP 20 ASP 21 GLY 22 LYS 23 GLN 24 TYR 25 TYR 26 GLU 27 TYR 28 HIS 29 LYS 30 GLY 31 LEU 32 SER 33 LEU 34 SER 35 ASP 36 PHE 37 GLU 38 VAL 39 LEU 40 TYR 41 GLY 42 ASN 43 THR 44 ALA 45 ASP 46 GLU 47 ILE 48 ILE 49 LYS 50 LEU 51 ARG 52 LEU 53 ASP 54 LYS 55 VAL 56 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 2LE2 "Novel Dimeric Structure Of Phage Phi29-Encoded Protein P56: Insights Into Uracil-Dna Glycosylase Inhibition" 100.00 56 100.00 100.00 2.30e-30 PDB 3ZOQ "Structure Of Bsudg-p56 Complex" 100.00 56 100.00 100.00 2.30e-30 EMBL CAA24477 "unnamed protein product [Bacillus phage phi29]" 100.00 56 100.00 100.00 2.30e-30 GB ACE96021 "hypothetical protein [Bacillus phage phi29]" 100.00 56 100.00 100.00 2.30e-30 REF YP_002004527 "hypothetical protein phi29_gp0.8 [Bacillus phage phi29]" 100.00 56 100.00 100.00 2.30e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p56 'Bacteriophage phi-29' 10756 Viruses . Bacteriophage phi29 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 $p56 'recombinant technology' . Escherichia coli BL21(DE3) pT7-3-p56-phi29 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 $p56 0.5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p56 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p56 0.5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 'ionic strength' 0.13 . M pH 5 . pH pressure 1 . atm temperature 308 . 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 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' 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 'p56 chain A' _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 MET HA H 4.200 0.020 1 2 2 2 VAL H H 8.565 0.020 1 3 2 2 VAL HA H 4.163 0.020 1 4 2 2 VAL HB H 2.074 0.020 1 5 2 2 VAL HG1 H 0.940 0.020 2 6 2 2 VAL HG2 H 0.930 0.020 2 7 2 2 VAL N N 122.900 0.3 1 8 3 3 GLN H H 8.473 0.020 1 9 3 3 GLN HA H 4.320 0.020 1 10 3 3 GLN HB2 H 2.083 0.020 2 11 3 3 GLN HB3 H 1.983 0.020 2 12 3 3 GLN HG2 H 2.341 0.020 2 13 3 3 GLN HG3 H 2.334 0.020 2 14 3 3 GLN HE21 H 6.811 0.020 1 15 3 3 GLN HE22 H 7.493 0.020 1 16 3 3 GLN N N 123.880 0.3 1 17 3 3 GLN NE2 N 112.150 0.3 1 18 4 4 ASN H H 8.381 0.020 1 19 4 4 ASN HA H 4.650 0.020 1 20 4 4 ASN HB2 H 2.730 0.020 2 21 4 4 ASN HB3 H 2.684 0.020 2 22 4 4 ASN HD21 H 6.842 0.020 1 23 4 4 ASN HD22 H 7.531 0.020 1 24 4 4 ASN N N 119.910 0.3 1 25 4 4 ASN ND2 N 112.610 0.3 1 26 5 5 ASP H H 8.238 0.020 1 27 5 5 ASP HA H 4.568 0.020 1 28 5 5 ASP HB2 H 2.645 0.020 2 29 5 5 ASP HB3 H 2.544 0.020 2 30 5 5 ASP N N 119.700 0.3 1 31 6 6 PHE H H 8.025 0.020 1 32 6 6 PHE HA H 4.663 0.020 1 33 6 6 PHE HB2 H 3.205 0.020 2 34 6 6 PHE HB3 H 3.029 0.020 2 35 6 6 PHE HD2 H 7.256 0.020 1 36 6 6 PHE HE2 H 7.368 0.020 1 37 6 6 PHE HZ H 7.334 0.020 1 38 6 6 PHE N N 119.540 0.3 1 39 7 7 VAL H H 7.985 0.020 1 40 7 7 VAL HA H 4.158 0.020 1 41 7 7 VAL HB H 2.082 0.020 1 42 7 7 VAL HG1 H 0.941 0.020 2 43 7 7 VAL HG2 H 0.917 0.020 2 44 7 7 VAL N N 120.550 0.3 1 45 8 8 ASP H H 8.205 0.020 1 46 8 8 ASP HA H 4.623 0.020 1 47 8 8 ASP HB2 H 2.753 0.020 2 48 8 8 ASP HB3 H 2.481 0.020 2 49 8 8 ASP N N 123.470 0.3 1 50 9 9 SER H H 8.337 0.020 1 51 9 9 SER HA H 4.785 0.020 1 52 9 9 SER HB2 H 3.535 0.020 2 53 9 9 SER HB3 H 3.464 0.020 2 54 9 9 SER N N 116.500 0.3 1 55 10 10 TYR H H 9.584 0.020 1 56 10 10 TYR HA H 5.053 0.020 1 57 10 10 TYR HB2 H 2.539 0.020 2 58 10 10 TYR HB3 H 2.504 0.020 2 59 10 10 TYR HD2 H 6.800 0.020 1 60 10 10 TYR HE2 H 6.663 0.020 1 61 10 10 TYR N N 120.450 0.3 1 62 11 11 ASP H H 8.970 0.020 1 63 11 11 ASP HA H 5.533 0.020 1 64 11 11 ASP HB2 H 2.874 0.020 2 65 11 11 ASP HB3 H 2.682 0.020 2 66 11 11 ASP N N 121.160 0.3 1 67 12 12 VAL H H 9.182 0.020 1 68 12 12 VAL HA H 5.293 0.020 1 69 12 12 VAL HB H 2.117 0.020 1 70 12 12 VAL HG1 H 1.080 0.020 2 71 12 12 VAL HG2 H 1.018 0.020 2 72 12 12 VAL N N 123.530 0.3 1 73 13 13 THR H H 9.172 0.020 1 74 13 13 THR HA H 5.139 0.020 1 75 13 13 THR HB H 4.010 0.020 1 76 13 13 THR HG2 H 1.244 0.020 1 77 13 13 THR N N 124.760 0.3 1 78 14 14 MET H H 9.172 0.020 1 79 14 14 MET HA H 5.216 0.020 1 80 14 14 MET HB2 H 1.974 0.020 2 81 14 14 MET HB3 H 1.949 0.020 2 82 14 14 MET HG2 H 2.495 0.020 2 83 14 14 MET HG3 H 2.485 0.020 2 84 14 14 MET HE H 2.019 0.020 1 85 14 14 MET N N 124.600 0.3 1 86 15 15 LEU H H 8.934 0.020 1 87 15 15 LEU HA H 4.441 0.020 1 88 15 15 LEU HB2 H 0.900 0.020 2 89 15 15 LEU HB3 H 0.890 0.020 2 90 15 15 LEU HG H 0.880 0.020 1 91 15 15 LEU HD1 H 0.652 0.020 2 92 15 15 LEU HD2 H 0.000 0.020 2 93 15 15 LEU N N 125.470 0.3 1 94 16 16 LEU H H 8.674 0.020 1 95 16 16 LEU HA H 5.185 0.020 1 96 16 16 LEU HB2 H 1.187 0.020 2 97 16 16 LEU HB3 H 1.178 0.020 2 98 16 16 LEU HG H 1.167 0.020 1 99 16 16 LEU HD1 H 0.777 0.020 2 100 16 16 LEU HD2 H 0.700 0.020 2 101 16 16 LEU N N 129.120 0.3 1 102 17 17 GLN H H 8.638 0.020 1 103 17 17 GLN HA H 5.312 0.020 1 104 17 17 GLN HB2 H 1.933 0.020 2 105 17 17 GLN HB3 H 1.707 0.020 2 106 17 17 GLN HG2 H 2.610 0.020 2 107 17 17 GLN HG3 H 1.822 0.020 2 108 17 17 GLN HE21 H 6.622 0.020 1 109 17 17 GLN HE22 H 7.805 0.020 1 110 17 17 GLN N N 118.200 0.3 1 111 17 17 GLN NE2 N 112.350 0.3 1 112 18 18 ASP H H 8.877 0.020 1 113 18 18 ASP HA H 4.808 0.020 1 114 18 18 ASP HB2 H 3.504 0.020 2 115 18 18 ASP HB3 H 2.805 0.020 2 116 18 18 ASP N N 126.700 0.3 1 117 19 19 ASP H H 8.775 0.020 1 118 19 19 ASP HA H 4.454 0.020 1 119 19 19 ASP HB2 H 2.809 0.020 2 120 19 19 ASP HB3 H 2.757 0.020 2 121 19 19 ASP N N 117.840 0.3 1 122 20 20 ASP H H 8.261 0.020 1 123 20 20 ASP HA H 4.841 0.020 1 124 20 20 ASP HB2 H 2.876 0.020 2 125 20 20 ASP HB3 H 2.754 0.020 2 126 20 20 ASP N N 118.400 0.3 1 127 21 21 GLY H H 8.188 0.020 1 128 21 21 GLY HA2 H 4.282 0.020 2 129 21 21 GLY HA3 H 3.532 0.020 2 130 21 21 GLY N N 108.270 0.3 1 131 22 22 LYS H H 8.433 0.020 1 132 22 22 LYS HA H 4.305 0.020 1 133 22 22 LYS HB2 H 1.995 0.020 2 134 22 22 LYS HB3 H 1.920 0.020 2 135 22 22 LYS HG2 H 1.515 0.020 2 136 22 22 LYS HG3 H 1.324 0.020 2 137 22 22 LYS HD2 H 1.733 0.020 2 138 22 22 LYS HD3 H 1.689 0.020 2 139 22 22 LYS HE2 H 3.000 0.020 1 140 22 22 LYS HE3 H 3.000 0.020 1 141 22 22 LYS N N 123.480 0.3 1 142 23 23 GLN H H 8.426 0.020 1 143 23 23 GLN HA H 5.710 0.020 1 144 23 23 GLN HB2 H 1.881 0.020 2 145 23 23 GLN HB3 H 1.746 0.020 2 146 23 23 GLN HG2 H 2.530 0.020 2 147 23 23 GLN HG3 H 2.061 0.020 2 148 23 23 GLN HE21 H 6.643 0.020 1 149 23 23 GLN HE22 H 7.511 0.020 1 150 23 23 GLN N N 122.260 0.3 1 151 23 23 GLN NE2 N 108.660 0.3 1 152 24 24 TYR H H 8.927 0.020 1 153 24 24 TYR HA H 4.904 0.020 1 154 24 24 TYR HB2 H 2.978 0.020 2 155 24 24 TYR HB3 H 2.956 0.020 2 156 24 24 TYR HD2 H 6.833 0.020 1 157 24 24 TYR HE2 H 6.674 0.020 1 158 24 24 TYR N N 120.420 0.3 1 159 25 25 TYR H H 8.654 0.020 1 160 25 25 TYR HA H 5.384 0.020 1 161 25 25 TYR HB2 H 2.800 0.020 2 162 25 25 TYR HB3 H 2.479 0.020 2 163 25 25 TYR HD1 H 6.960 0.020 1 164 25 25 TYR HE1 H 6.694 0.020 1 165 25 25 TYR N N 118.880 0.3 1 166 26 26 GLU H H 9.067 0.020 1 167 26 26 GLU HA H 4.620 0.020 1 168 26 26 GLU HB2 H 1.970 0.020 2 169 26 26 GLU HB3 H 1.944 0.020 2 170 26 26 GLU HG2 H 2.408 0.020 2 171 26 26 GLU HG3 H 2.241 0.020 2 172 26 26 GLU N N 120.270 0.3 1 173 27 27 TYR H H 8.654 0.020 1 174 27 27 TYR HA H 5.419 0.020 1 175 27 27 TYR HB2 H 2.960 0.020 2 176 27 27 TYR HB3 H 2.832 0.020 2 177 27 27 TYR HD1 H 7.214 0.020 1 178 27 27 TYR HE1 H 6.677 0.020 1 179 27 27 TYR N N 123.610 0.3 1 180 28 28 HIS H H 9.114 0.020 1 181 28 28 HIS HA H 4.858 0.020 1 182 28 28 HIS HB2 H 3.216 0.020 2 183 28 28 HIS HB3 H 2.954 0.020 2 184 28 28 HIS HD2 H 6.803 0.020 1 185 28 28 HIS HE1 H 8.570 0.020 1 186 28 28 HIS N N 120.690 0.3 1 187 29 29 LYS H H 8.871 0.020 1 188 29 29 LYS HA H 4.961 0.020 1 189 29 29 LYS HB2 H 1.836 0.020 2 190 29 29 LYS HB3 H 1.721 0.020 2 191 29 29 LYS HG2 H 1.443 0.020 2 192 29 29 LYS HG3 H 1.289 0.020 2 193 29 29 LYS HD2 H 1.716 0.020 2 194 29 29 LYS HD3 H 1.668 0.020 2 195 29 29 LYS HE2 H 2.953 0.020 2 196 29 29 LYS HE3 H 2.950 0.020 2 197 29 29 LYS N N 124.700 0.3 1 198 30 30 GLY H H 8.739 0.020 1 199 30 30 GLY HA2 H 3.839 0.020 2 200 30 30 GLY HA3 H 3.634 0.020 2 201 30 30 GLY N N 112.960 0.3 1 202 31 31 LEU H H 9.349 0.020 1 203 31 31 LEU HA H 4.782 0.020 1 204 31 31 LEU HB2 H 1.971 0.020 2 205 31 31 LEU HB3 H 1.717 0.020 2 206 31 31 LEU HG H 1.819 0.020 1 207 31 31 LEU HD1 H 0.869 0.020 2 208 31 31 LEU HD2 H 0.857 0.020 2 209 31 31 LEU N N 122.260 0.3 1 210 32 32 SER H H 8.993 0.020 1 211 32 32 SER HA H 5.053 0.020 1 212 32 32 SER HB2 H 4.480 0.020 2 213 32 32 SER HB3 H 4.113 0.020 2 214 32 32 SER N N 117.760 0.3 1 215 33 33 LEU H H 9.582 0.020 1 216 33 33 LEU HA H 4.101 0.020 1 217 33 33 LEU HB2 H 1.784 0.020 2 218 33 33 LEU HB3 H 1.785 0.020 2 219 33 33 LEU HG H 1.770 0.020 1 220 33 33 LEU HD1 H 0.783 0.020 2 221 33 33 LEU HD2 H 0.469 0.020 2 222 33 33 LEU N N 122.480 0.3 1 223 34 34 SER H H 8.324 0.020 1 224 34 34 SER HA H 4.210 0.020 1 225 34 34 SER HB2 H 4.111 0.020 2 226 34 34 SER HB3 H 3.877 0.020 2 227 34 34 SER N N 113.790 0.3 1 228 35 35 ASP H H 7.938 0.020 1 229 35 35 ASP HA H 4.443 0.020 1 230 35 35 ASP HB2 H 3.137 0.020 2 231 35 35 ASP HB3 H 2.686 0.020 2 232 35 35 ASP N N 121.960 0.3 1 233 36 36 PHE H H 8.649 0.020 1 234 36 36 PHE HA H 4.100 0.020 1 235 36 36 PHE HB2 H 3.391 0.020 2 236 36 36 PHE HB3 H 2.904 0.020 2 237 36 36 PHE HD2 H 7.037 0.020 1 238 36 36 PHE HE2 H 6.724 0.020 1 239 36 36 PHE HZ H 6.636 0.020 1 240 36 36 PHE N N 122.350 0.3 1 241 37 37 GLU H H 8.169 0.020 1 242 37 37 GLU HA H 3.288 0.020 1 243 37 37 GLU HB2 H 2.227 0.020 2 244 37 37 GLU HB3 H 2.012 0.020 2 245 37 37 GLU HG2 H 2.586 0.020 2 246 37 37 GLU HG3 H 2.283 0.020 2 247 37 37 GLU N N 120.010 0.3 1 248 38 38 VAL H H 7.404 0.020 1 249 38 38 VAL HA H 3.562 0.020 1 250 38 38 VAL HB H 2.064 0.020 1 251 38 38 VAL HG1 H 1.054 0.020 2 252 38 38 VAL HG2 H 0.872 0.020 2 253 38 38 VAL N N 119.850 0.3 1 254 39 39 LEU H H 7.593 0.020 1 255 39 39 LEU HA H 3.958 0.020 1 256 39 39 LEU HB2 H 1.712 0.020 2 257 39 39 LEU HB3 H 1.438 0.020 2 258 39 39 LEU HG H 1.244 0.020 1 259 39 39 LEU HD1 H 0.526 0.020 2 260 39 39 LEU HD2 H 0.524 0.020 2 261 39 39 LEU N N 121.490 0.3 1 262 40 40 TYR H H 8.743 0.020 1 263 40 40 TYR HA H 3.647 0.020 1 264 40 40 TYR HB2 H 2.309 0.020 2 265 40 40 TYR HB3 H 2.193 0.020 2 266 40 40 TYR HD2 H 6.526 0.020 1 267 40 40 TYR HE2 H 6.473 0.020 1 268 40 40 TYR N N 120.440 0.3 1 269 41 41 GLY H H 7.678 0.020 1 270 41 41 GLY HA2 H 3.754 0.020 2 271 41 41 GLY HA3 H 3.657 0.020 2 272 41 41 GLY N N 105.790 0.3 1 273 42 42 ASN H H 7.370 0.020 1 274 42 42 ASN HA H 4.790 0.020 1 275 42 42 ASN HB2 H 2.900 0.020 2 276 42 42 ASN HB3 H 2.670 0.020 2 277 42 42 ASN HD21 H 6.804 0.020 1 278 42 42 ASN HD22 H 7.562 0.020 1 279 42 42 ASN N N 116.630 0.3 1 280 42 42 ASN ND2 N 112.880 0.3 1 281 43 43 THR H H 7.271 0.020 1 282 43 43 THR HA H 4.052 0.020 1 283 43 43 THR HB H 4.023 0.020 1 284 43 43 THR HG2 H 1.154 0.020 1 285 43 43 THR N N 117.900 0.3 1 286 44 44 ALA H H 8.500 0.020 1 287 44 44 ALA HA H 4.303 0.020 1 288 44 44 ALA HB H 1.364 0.020 1 289 45 45 ASP H H 7.403 0.020 1 290 45 45 ASP HA H 4.877 0.020 1 291 45 45 ASP HB2 H 2.752 0.020 2 292 45 45 ASP HB3 H 2.384 0.020 2 293 45 45 ASP N N 117.770 0.3 1 294 46 46 GLU H H 7.704 0.020 1 295 46 46 GLU HA H 4.068 0.020 1 296 46 46 GLU HB2 H 2.021 0.020 2 297 46 46 GLU HB3 H 1.853 0.020 2 298 46 46 GLU HG2 H 2.320 0.020 2 299 46 46 GLU HG3 H 2.074 0.020 2 300 46 46 GLU N N 118.810 0.3 1 301 47 47 ILE H H 8.530 0.020 1 302 47 47 ILE HA H 3.890 0.020 1 303 47 47 ILE HB H 1.677 0.020 1 304 47 47 ILE HG12 H 1.673 0.020 2 305 47 47 ILE HG13 H 1.662 0.020 2 306 47 47 ILE HG2 H 0.782 0.020 1 307 47 47 ILE HD1 H 0.621 0.020 1 308 48 48 ILE H H 9.177 0.020 1 309 48 48 ILE HA H 4.322 0.020 1 310 48 48 ILE HB H 1.777 0.020 1 311 48 48 ILE HG12 H 1.387 0.020 2 312 48 48 ILE HG13 H 1.049 0.020 2 313 48 48 ILE HG2 H 0.934 0.020 1 314 48 48 ILE HD1 H 0.480 0.020 1 315 48 48 ILE N N 129.130 0.3 1 316 49 49 LYS H H 7.964 0.020 1 317 49 49 LYS HA H 5.314 0.020 1 318 49 49 LYS HB2 H 1.844 0.020 2 319 49 49 LYS HB3 H 1.843 0.020 2 320 49 49 LYS HG2 H 1.622 0.020 2 321 49 49 LYS HG3 H 1.404 0.020 2 322 49 49 LYS HD2 H 1.763 0.020 2 323 49 49 LYS HD3 H 1.744 0.020 2 324 49 49 LYS HE2 H 3.059 0.020 2 325 49 49 LYS HE3 H 2.937 0.020 2 326 49 49 LYS N N 115.080 0.3 1 327 50 50 LEU H H 9.012 0.020 1 328 50 50 LEU HA H 5.213 0.020 1 329 50 50 LEU HB2 H 1.584 0.020 2 330 50 50 LEU HB3 H 1.559 0.020 2 331 50 50 LEU HG H 1.564 0.020 1 332 50 50 LEU HD1 H 0.984 0.020 2 333 50 50 LEU HD2 H 0.750 0.020 2 334 50 50 LEU N N 122.010 0.3 1 335 51 51 ARG H H 9.503 0.020 1 336 51 51 ARG HA H 5.211 0.020 1 337 51 51 ARG HB2 H 2.088 0.020 2 338 51 51 ARG HB3 H 1.951 0.020 2 339 51 51 ARG HG2 H 1.794 0.020 2 340 51 51 ARG HG3 H 1.657 0.020 2 341 51 51 ARG HD2 H 3.259 0.020 2 342 51 51 ARG HD3 H 3.252 0.020 2 343 51 51 ARG N N 127.740 0.3 1 344 52 52 LEU H H 8.658 0.020 1 345 52 52 LEU HA H 5.173 0.020 1 346 52 52 LEU HB2 H 1.465 0.020 2 347 52 52 LEU HB3 H 1.458 0.020 2 348 52 52 LEU HG H 1.100 0.020 1 349 52 52 LEU HD1 H -0.002 0.020 2 350 52 52 LEU HD2 H -0.040 0.020 2 351 52 52 LEU N N 124.920 0.3 1 352 53 53 ASP H H 8.773 0.020 1 353 53 53 ASP HA H 5.448 0.020 1 354 53 53 ASP HB2 H 2.603 0.020 2 355 53 53 ASP HB3 H 2.580 0.020 2 356 53 53 ASP N N 124.020 0.3 1 357 54 54 LYS H H 8.762 0.020 1 358 54 54 LYS HA H 3.793 0.020 1 359 54 54 LYS HB2 H 2.013 0.020 2 360 54 54 LYS HB3 H 1.668 0.020 2 361 54 54 LYS HG2 H 1.133 0.020 2 362 54 54 LYS HG3 H 1.127 0.020 2 363 54 54 LYS HD2 H 1.604 0.020 2 364 54 54 LYS HD3 H 1.407 0.020 2 365 54 54 LYS HE2 H 2.864 0.020 2 366 54 54 LYS HE3 H 2.779 0.020 2 367 54 54 LYS N N 126.280 0.3 1 368 55 55 VAL H H 8.630 0.020 1 369 55 55 VAL HA H 3.900 0.020 1 370 55 55 VAL HB H 1.848 0.020 1 371 55 55 VAL HG1 H 0.873 0.020 2 372 55 55 VAL HG2 H 0.784 0.020 2 373 55 55 VAL N N 128.630 0.3 1 374 56 56 LEU H H 7.819 0.020 1 375 56 56 LEU HA H 4.204 0.020 1 376 56 56 LEU HB2 H 1.571 0.020 2 377 56 56 LEU HB3 H 1.574 0.020 2 378 56 56 LEU HG H 1.563 0.020 1 379 56 56 LEU HD1 H 0.884 0.020 2 380 56 56 LEU HD2 H 0.804 0.020 2 381 56 56 LEU N N 132.860 0.3 1 stop_ save_