data_25901 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of SUMO-2 bound to phosphorylated RAP80 SIM. ; _BMRB_accession_number 25901 _BMRB_flat_file_name bmr25901.str _Entry_type original _Submission_date 2016-01-19 _Accession_date 2016-01-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of SUMO-2 bound to phosphorylated RAP80 SIM.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anamika Anamika . . 2 Spyracopoulos Leo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 230 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-01-19 original author 'original release' stop_ _Original_release_date 2016-01-19 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Basis for Phosphorylation Dependent SUMO Recognition by the DNA Repair Protein RAP80 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26719330 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anamika Anamika . . 2 Spyracopoulos Leo . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4417 _Page_last 4428 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SUMO-2 bound to phosphorylated RAP80 SIM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1745.656 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; XEDAFIVIXDXDGEX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLU 3 ASP 4 ALA 5 PHE 6 ILE 7 VAL 8 ILE 9 SEP 10 ASP 11 SEP 12 ASP 13 GLY 14 GLU 15 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI Q96RL1 RAP80 . . . . . stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 11502.955 _Mol_thiol_state . _Details . _Residue_count 95 _Mol_residue_sequence ; MADEKPKEGVKTENNDHINL KVAGQDGSVVQFKIKRHTPL SKLMKAYCERQGLSMRQIRF RFDGQPINETDTPAQLEMED EDTIDVFQQQTGGVY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 GLU 5 LYS 6 PRO 7 LYS 8 GLU 9 GLY 10 VAL 11 LYS 12 THR 13 GLU 14 ASN 15 ASN 16 ASP 17 HIS 18 ILE 19 ASN 20 LEU 21 LYS 22 VAL 23 ALA 24 GLY 25 GLN 26 ASP 27 GLY 28 SER 29 VAL 30 VAL 31 GLN 32 PHE 33 LYS 34 ILE 35 LYS 36 ARG 37 HIS 38 THR 39 PRO 40 LEU 41 SER 42 LYS 43 LEU 44 MET 45 LYS 46 ALA 47 TYR 48 CYS 49 GLU 50 ARG 51 GLN 52 GLY 53 LEU 54 SER 55 MET 56 ARG 57 GLN 58 ILE 59 ARG 60 PHE 61 ARG 62 PHE 63 ASP 64 GLY 65 GLN 66 PRO 67 ILE 68 ASN 69 GLU 70 THR 71 ASP 72 THR 73 PRO 74 ALA 75 GLN 76 LEU 77 GLU 78 MET 79 GLU 80 ASP 81 GLU 82 ASP 83 THR 84 ILE 85 ASP 86 VAL 87 PHE 88 GLN 89 GLN 90 GLN 91 THR 92 GLY 93 GLY 94 VAL 95 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI P61956 SUMO-2 . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'recombinant technology' . . . BL21DE3 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '[U-13C,15N]-SUMO-2 with pRAP80(37-49)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM 'natural abundance' $entity_2 0.4 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _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_IBD-600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NANUC-800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 25 . mM pH 7.3 . pH pressure 1 . atm temperature 273 . 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' Hz 1143.55 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' na 0.25 DSS H 1 'methyl protons' Hz 1143.55 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' na 1.0 DSS N 15 'methyl protons' Hz 1143.55 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' na 0.4 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D HNCACB' 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 entity_2 _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 ASP H H 8.399 0.020 1 2 3 3 ASP C C 175.850 0.3 1 3 3 3 ASP CA C 54.069 0.3 1 4 3 3 ASP CB C 40.656 0.3 1 5 3 3 ASP N N 119.836 0.3 1 6 4 4 GLU H H 8.290 0.020 1 7 4 4 GLU C C 176.046 0.3 1 8 4 4 GLU CA C 56.352 0.3 1 9 4 4 GLU CB C 30.165 0.3 1 10 4 4 GLU N N 121.245 0.3 1 11 5 5 LYS H H 8.360 0.020 1 12 5 5 LYS C C 173.494 0.3 1 13 5 5 LYS CA C 53.706 0.3 1 14 5 5 LYS CB C 32.076 0.3 1 15 5 5 LYS N N 124.018 0.3 1 16 6 6 PRO CA C 63.217 0.3 1 17 6 6 PRO CB C 31.976 0.3 1 18 7 7 LYS H H 8.474 0.020 1 19 7 7 LYS C C 176.627 0.3 1 20 7 7 LYS CA C 56.490 0.3 1 21 7 7 LYS CB C 32.983 0.3 1 22 7 7 LYS N N 122.274 0.3 1 23 8 8 GLU H H 8.447 0.020 1 24 8 8 GLU C C 176.817 0.3 1 25 8 8 GLU CA C 56.632 0.3 1 26 8 8 GLU CB C 30.022 0.3 1 27 8 8 GLU N N 122.009 0.3 1 28 9 9 GLY H H 8.438 0.020 1 29 9 9 GLY C C 173.805 0.3 1 30 9 9 GLY CA C 45.244 0.3 1 31 9 9 GLY N N 110.232 0.3 1 32 10 10 VAL H H 7.950 0.020 1 33 10 10 VAL C C 176.098 0.3 1 34 10 10 VAL CA C 62.307 0.3 1 35 10 10 VAL CB C 32.849 0.3 1 36 10 10 VAL N N 119.495 0.3 1 37 11 11 LYS H H 8.489 0.020 1 38 11 11 LYS C C 176.516 0.3 1 39 11 11 LYS CA C 56.274 0.3 1 40 11 11 LYS CB C 33.126 0.3 1 41 11 11 LYS N N 125.835 0.3 1 42 12 12 THR H H 8.318 0.020 1 43 12 12 THR C C 173.605 0.3 1 44 12 12 THR CA C 61.319 0.3 1 45 12 12 THR CB C 69.476 0.3 1 46 12 12 THR N N 116.798 0.3 1 47 13 13 GLU H H 8.523 0.020 1 48 13 13 GLU C C 175.936 0.3 1 49 13 13 GLU CA C 56.395 0.3 1 50 13 13 GLU CB C 29.962 0.3 1 51 13 13 GLU N N 123.087 0.3 1 52 16 16 ASP CA C 54.416 0.3 1 53 16 16 ASP CB C 41.261 0.3 1 54 17 17 HIS H H 8.183 0.020 1 55 17 17 HIS CA C 57.392 0.3 1 56 17 17 HIS CB C 31.577 0.3 1 57 17 17 HIS N N 116.263 0.3 1 58 18 18 ILE H H 9.052 0.020 1 59 18 18 ILE C C 173.224 0.3 1 60 18 18 ILE CA C 59.815 0.3 1 61 18 18 ILE CB C 41.683 0.3 1 62 18 18 ILE N N 117.595 0.3 1 63 19 19 ASN H H 8.917 0.020 1 64 19 19 ASN C C 175.146 0.3 1 65 19 19 ASN CA C 51.971 0.3 1 66 19 19 ASN CB C 39.629 0.3 1 67 19 19 ASN N N 121.644 0.3 1 68 20 20 LEU H H 9.061 0.020 1 69 20 20 LEU C C 175.776 0.3 1 70 20 20 LEU CA C 52.921 0.3 1 71 20 20 LEU CB C 47.121 0.3 1 72 20 20 LEU N N 122.465 0.3 1 73 21 21 LYS H H 8.660 0.020 1 74 21 21 LYS C C 175.246 0.3 1 75 21 21 LYS CA C 55.048 0.3 1 76 21 21 LYS CB C 34.970 0.3 1 77 21 21 LYS N N 120.498 0.3 1 78 22 22 VAL H H 9.170 0.020 1 79 22 22 VAL C C 175.156 0.3 1 80 22 22 VAL CA C 61.224 0.3 1 81 22 22 VAL CB C 33.093 0.3 1 82 22 22 VAL N N 121.334 0.3 1 83 23 23 ALA H H 9.220 0.020 1 84 23 23 ALA C C 176.907 0.3 1 85 23 23 ALA CA C 50.383 0.3 1 86 23 23 ALA CB C 20.995 0.3 1 87 23 23 ALA N N 132.962 0.3 1 88 24 24 GLY H H 8.644 0.020 1 89 24 24 GLY C C 175.936 0.3 1 90 24 24 GLY CA C 43.892 0.3 1 91 24 24 GLY N N 109.802 0.3 1 92 25 25 GLN H H 8.983 0.020 1 93 25 25 GLN C C 175.876 0.3 1 94 25 25 GLN CA C 57.931 0.3 1 95 25 25 GLN N N 120.934 0.3 1 96 26 26 ASP H H 8.300 0.020 1 97 26 26 ASP C C 176.817 0.3 1 98 26 26 ASP CA C 53.074 0.3 1 99 26 26 ASP CB C 40.065 0.3 1 100 26 26 ASP N N 116.814 0.3 1 101 27 27 GLY H H 7.895 0.020 1 102 27 27 GLY C C 175.091 0.3 1 103 27 27 GLY CA C 45.274 0.3 1 104 27 27 GLY N N 108.232 0.3 1 105 28 28 SER H H 7.997 0.020 1 106 28 28 SER C C 174.485 0.3 1 107 28 28 SER CA C 58.574 0.3 1 108 28 28 SER CB C 64.557 0.3 1 109 28 28 SER N N 116.817 0.3 1 110 29 29 VAL H H 8.560 0.020 1 111 29 29 VAL C C 175.436 0.3 1 112 29 29 VAL CA C 61.954 0.3 1 113 29 29 VAL CB C 35.225 0.3 1 114 29 29 VAL N N 122.283 0.3 1 115 30 30 VAL H H 8.624 0.020 1 116 30 30 VAL C C 174.365 0.3 1 117 30 30 VAL CA C 61.839 0.3 1 118 30 30 VAL CB C 34.381 0.3 1 119 30 30 VAL N N 127.669 0.3 1 120 31 31 GLN H H 8.529 0.020 1 121 31 31 GLN C C 176.637 0.3 1 122 31 31 GLN CA C 55.735 0.3 1 123 31 31 GLN CB C 30.357 0.3 1 124 31 31 GLN N N 125.649 0.3 1 125 32 32 PHE H H 9.229 0.020 1 126 32 32 PHE CB C 30.083 0.3 1 127 32 32 PHE N N 119.866 0.3 1 128 34 34 ILE H H 9.060 0.020 1 129 34 34 ILE C C 172.714 0.3 1 130 34 34 ILE CA C 59.446 0.3 1 131 34 34 ILE CB C 42.469 0.3 1 132 34 34 ILE N N 122.883 0.3 1 133 37 37 HIS H H 7.793 0.020 1 134 37 37 HIS CA C 54.690 0.3 1 135 37 37 HIS CB C 28.897 0.3 1 136 37 37 HIS N N 110.951 0.3 1 137 38 38 THR H H 7.459 0.020 1 138 38 38 THR N N 122.811 0.3 1 139 39 39 PRO CA C 62.828 0.3 1 140 39 39 PRO CB C 32.250 0.3 1 141 40 40 LEU H H 9.073 0.020 1 142 40 40 LEU C C 178.067 0.3 1 143 40 40 LEU CA C 57.150 0.3 1 144 40 40 LEU CB C 41.018 0.3 1 145 40 40 LEU N N 121.350 0.3 1 146 41 41 SER H H 8.476 0.020 1 147 41 41 SER CA C 61.147 0.3 1 148 41 41 SER N N 116.449 0.3 1 149 42 42 LYS H H 7.720 0.020 1 150 42 42 LYS C C 179.348 0.3 1 151 42 42 LYS CA C 59.930 0.3 1 152 42 42 LYS CB C 32.842 0.3 1 153 42 42 LYS N N 118.883 0.3 1 154 43 43 LEU H H 6.761 0.020 1 155 43 43 LEU C C 176.961 0.3 1 156 43 43 LEU CA C 58.177 0.3 1 157 43 43 LEU CB C 42.046 0.3 1 158 43 43 LEU N N 121.231 0.3 1 159 44 44 MET H H 8.255 0.020 1 160 44 44 MET C C 177.784 0.3 1 161 44 44 MET CA C 59.396 0.3 1 162 44 44 MET CB C 32.620 0.3 1 163 44 44 MET N N 119.346 0.3 1 164 45 45 LYS H H 8.198 0.020 1 165 45 45 LYS C C 178.571 0.3 1 166 45 45 LYS CA C 59.925 0.3 1 167 45 45 LYS CB C 32.780 0.3 1 168 45 45 LYS N N 118.699 0.3 1 169 46 46 ALA H H 7.422 0.020 1 170 46 46 ALA C C 180.659 0.3 1 171 46 46 ALA CA C 55.148 0.3 1 172 46 46 ALA CB C 18.800 0.3 1 173 46 46 ALA N N 121.171 0.3 1 174 47 47 TYR H H 8.877 0.020 1 175 47 47 TYR C C 176.817 0.3 1 176 47 47 TYR CA C 63.192 0.3 1 177 47 47 TYR CB C 38.397 0.3 1 178 47 47 TYR N N 119.309 0.3 1 179 48 48 CYS H H 8.438 0.020 1 180 48 48 CYS C C 177.207 0.3 1 181 48 48 CYS CA C 65.669 0.3 1 182 48 48 CYS CB C 26.268 0.3 1 183 48 48 CYS N N 116.931 0.3 1 184 49 49 GLU H H 8.323 0.020 1 185 49 49 GLU C C 179.168 0.3 1 186 49 49 GLU CA C 59.265 0.3 1 187 49 49 GLU CB C 28.932 0.3 1 188 49 49 GLU N N 118.738 0.3 1 189 50 50 ARG H H 7.928 0.020 1 190 50 50 ARG C C 177.887 0.3 1 191 50 50 ARG CA C 58.300 0.3 1 192 50 50 ARG CB C 29.888 0.3 1 193 50 50 ARG N N 119.476 0.3 1 194 51 51 GLN H H 7.760 0.020 1 195 51 51 GLN C C 176.116 0.3 1 196 51 51 GLN CA C 54.758 0.3 1 197 51 51 GLN CB C 30.630 0.3 1 198 51 51 GLN N N 112.624 0.3 1 199 52 52 GLY H H 7.713 0.020 1 200 52 52 GLY C C 174.575 0.3 1 201 52 52 GLY CA C 46.407 0.3 1 202 52 52 GLY N N 109.792 0.3 1 203 53 53 LEU H H 8.060 0.020 1 204 53 53 LEU C C 175.756 0.3 1 205 53 53 LEU CA C 52.954 0.3 1 206 53 53 LEU CB C 45.996 0.3 1 207 53 53 LEU N N 119.042 0.3 1 208 54 54 SER H H 8.491 0.020 1 209 54 54 SER C C 175.846 0.3 1 210 54 54 SER CA C 56.360 0.3 1 211 54 54 SER CB C 64.501 0.3 1 212 54 54 SER N N 114.608 0.3 1 213 55 55 MET H H 8.974 0.020 1 214 55 55 MET C C 177.317 0.3 1 215 55 55 MET CA C 58.043 0.3 1 216 55 55 MET CB C 32.407 0.3 1 217 55 55 MET N N 126.280 0.3 1 218 56 56 ARG H H 8.015 0.020 1 219 56 56 ARG C C 177.347 0.3 1 220 56 56 ARG CA C 57.559 0.3 1 221 56 56 ARG CB C 30.245 0.3 1 222 56 56 ARG N N 114.182 0.3 1 223 57 57 GLN H H 7.816 0.020 1 224 57 57 GLN C C 175.136 0.3 1 225 57 57 GLN CA C 56.208 0.3 1 226 57 57 GLN CB C 30.747 0.3 1 227 57 57 GLN N N 115.652 0.3 1 228 58 58 ILE H H 7.316 0.020 1 229 58 58 ILE C C 174.135 0.3 1 230 58 58 ILE CA C 58.661 0.3 1 231 58 58 ILE CB C 40.777 0.3 1 232 58 58 ILE N N 115.146 0.3 1 233 59 59 ARG H H 8.442 0.020 1 234 59 59 ARG C C 173.602 0.3 1 235 59 59 ARG CA C 54.088 0.3 1 236 59 59 ARG CB C 33.279 0.3 1 237 59 59 ARG N N 121.095 0.3 1 238 60 60 PHE H H 8.986 0.020 1 239 60 60 PHE C C 175.876 0.3 1 240 60 60 PHE CA C 55.690 0.3 1 241 60 60 PHE CB C 42.199 0.3 1 242 60 60 PHE N N 120.637 0.3 1 243 61 61 ARG H H 9.530 0.020 1 244 61 61 ARG C C 173.694 0.3 1 245 61 61 ARG CA C 54.633 0.3 1 246 61 61 ARG CB C 35.932 0.3 1 247 61 61 ARG N N 122.078 0.3 1 248 62 62 PHE H H 8.984 0.020 1 249 62 62 PHE C C 175.915 0.3 1 250 62 62 PHE CA C 55.939 0.3 1 251 62 62 PHE CB C 41.575 0.3 1 252 62 62 PHE N N 120.216 0.3 1 253 63 63 ASP H H 9.401 0.020 1 254 63 63 ASP C C 175.846 0.3 1 255 63 63 ASP CA C 54.364 0.3 1 256 63 63 ASP CB C 38.574 0.3 1 257 63 63 ASP N N 131.810 0.3 1 258 64 64 GLY H H 8.660 0.020 1 259 64 64 GLY C C 173.995 0.3 1 260 64 64 GLY CA C 45.038 0.3 1 261 64 64 GLY N N 102.412 0.3 1 262 65 65 GLN H H 7.893 0.020 1 263 65 65 GLN C C 173.294 0.3 1 264 65 65 GLN CA C 52.015 0.3 1 265 65 65 GLN CB C 29.841 0.3 1 266 65 65 GLN N N 120.724 0.3 1 267 67 67 ILE H H 7.907 0.020 1 268 67 67 ILE C C 175.256 0.3 1 269 67 67 ILE CA C 60.209 0.3 1 270 67 67 ILE CB C 39.879 0.3 1 271 67 67 ILE N N 120.061 0.3 1 272 68 68 ASN H H 9.209 0.020 1 273 68 68 ASN C C 176.026 0.3 1 274 68 68 ASN CA C 52.037 0.3 1 275 68 68 ASN CB C 40.535 0.3 1 276 68 68 ASN N N 124.602 0.3 1 277 69 69 GLU H H 9.059 0.020 1 278 69 69 GLU C C 175.926 0.3 1 279 69 69 GLU CA C 59.987 0.3 1 280 69 69 GLU CB C 30.385 0.3 1 281 69 69 GLU N N 120.207 0.3 1 282 70 70 THR H H 7.219 0.020 1 283 70 70 THR C C 175.696 0.3 1 284 70 70 THR CA C 60.972 0.3 1 285 70 70 THR CB C 68.796 0.3 1 286 70 70 THR N N 101.790 0.3 1 287 71 71 ASP H H 7.530 0.020 1 288 71 71 ASP C C 174.945 0.3 1 289 71 71 ASP CA C 55.406 0.3 1 290 71 71 ASP CB C 41.903 0.3 1 291 71 71 ASP N N 123.115 0.3 1 292 72 72 THR H H 7.263 0.020 1 293 72 72 THR C C 173.294 0.3 1 294 72 72 THR CA C 57.150 0.3 1 295 72 72 THR CB C 69.113 0.3 1 296 72 72 THR N N 108.462 0.3 1 297 74 74 ALA H H 8.369 0.020 1 298 74 74 ALA C C 181.275 0.3 1 299 74 74 ALA CA C 54.650 0.3 1 300 74 74 ALA CB C 18.214 0.3 1 301 74 74 ALA N N 116.773 0.3 1 302 75 75 GLN H H 7.921 0.020 1 303 75 75 GLN C C 177.749 0.3 1 304 75 75 GLN CA C 58.159 0.3 1 305 75 75 GLN CB C 28.432 0.3 1 306 75 75 GLN N N 120.065 0.3 1 307 76 76 LEU H H 7.365 0.020 1 308 76 76 LEU C C 174.745 0.3 1 309 76 76 LEU CA C 54.431 0.3 1 310 76 76 LEU CB C 42.211 0.3 1 311 76 76 LEU N N 116.700 0.3 1 312 77 77 GLU H H 7.705 0.020 1 313 77 77 GLU C C 176.066 0.3 1 314 77 77 GLU CA C 57.064 0.3 1 315 77 77 GLU CB C 25.733 0.3 1 316 77 77 GLU N N 114.281 0.3 1 317 78 78 MET H H 7.801 0.020 1 318 78 78 MET C C 175.121 0.3 1 319 78 78 MET CA C 56.294 0.3 1 320 78 78 MET CB C 34.312 0.3 1 321 78 78 MET N N 116.648 0.3 1 322 79 79 GLU H H 9.306 0.020 1 323 79 79 GLU C C 174.445 0.3 1 324 79 79 GLU CA C 53.692 0.3 1 325 79 79 GLU CB C 32.620 0.3 1 326 79 79 GLU N N 121.820 0.3 1 327 80 80 ASP H H 8.403 0.020 1 328 80 80 ASP C C 177.427 0.3 1 329 80 80 ASP CA C 56.912 0.3 1 330 80 80 ASP CB C 42.105 0.3 1 331 80 80 ASP N N 117.870 0.3 1 332 81 81 GLU H H 9.547 0.020 1 333 81 81 GLU C C 175.486 0.3 1 334 81 81 GLU CA C 58.094 0.3 1 335 81 81 GLU CB C 25.859 0.3 1 336 81 81 GLU N N 116.432 0.3 1 337 82 82 ASP H H 8.052 0.020 1 338 82 82 ASP C C 174.565 0.3 1 339 82 82 ASP CA C 55.917 0.3 1 340 82 82 ASP CB C 42.034 0.3 1 341 82 82 ASP N N 120.771 0.3 1 342 83 83 THR H H 8.404 0.020 1 343 83 83 THR C C 174.065 0.3 1 344 83 83 THR CA C 62.251 0.3 1 345 83 83 THR CB C 71.611 0.3 1 346 83 83 THR N N 113.587 0.3 1 347 84 84 ILE H H 9.468 0.020 1 348 84 84 ILE C C 173.685 0.3 1 349 84 84 ILE CA C 60.577 0.3 1 350 84 84 ILE CB C 41.029 0.3 1 351 84 84 ILE N N 127.562 0.3 1 352 85 85 ASP H H 8.994 0.020 1 353 85 85 ASP C C 174.875 0.3 1 354 85 85 ASP CA C 54.066 0.3 1 355 85 85 ASP CB C 44.801 0.3 1 356 85 85 ASP N N 126.510 0.3 1 357 86 86 VAL H H 7.759 0.020 1 358 86 86 VAL CA C 60.214 0.3 1 359 86 86 VAL CB C 34.411 0.3 1 360 86 86 VAL N N 118.449 0.3 1 361 87 87 PHE H H 8.610 0.020 1 362 87 87 PHE C C 174.075 0.3 1 363 87 87 PHE CA C 55.942 0.3 1 364 87 87 PHE CB C 41.683 0.3 1 365 87 87 PHE N N 124.187 0.3 1 366 88 88 GLN H H 8.604 0.020 1 367 88 88 GLN C C 175.586 0.3 1 368 88 88 GLN CA C 55.535 0.3 1 369 88 88 GLN CB C 29.781 0.3 1 370 88 88 GLN N N 121.406 0.3 1 371 89 89 GLN H H 8.422 0.020 1 372 89 89 GLN C C 175.356 0.3 1 373 89 89 GLN CA C 55.640 0.3 1 374 89 89 GLN CB C 29.720 0.3 1 375 89 89 GLN N N 123.607 0.3 1 376 90 90 GLN H H 8.647 0.020 1 377 90 90 GLN C C 176.106 0.3 1 378 90 90 GLN CA C 55.519 0.3 1 379 90 90 GLN CB C 29.478 0.3 1 380 90 90 GLN N N 123.051 0.3 1 381 91 91 THR H H 8.314 0.020 1 382 91 91 THR C C 174.945 0.3 1 383 91 91 THR CA C 61.682 0.3 1 384 91 91 THR CB C 69.596 0.3 1 385 91 91 THR N N 115.507 0.3 1 386 92 92 GLY H H 8.472 0.020 1 387 92 92 GLY C C 173.595 0.3 1 388 92 92 GLY CA C 45.006 0.3 1 389 92 92 GLY N N 111.794 0.3 1 390 93 93 GLY H H 7.987 0.020 1 391 93 93 GLY C C 179.058 0.3 1 392 93 93 GLY N N 115.128 0.3 1 stop_ save_