data_34465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a protein-RNA complex by ssNMR ; _BMRB_accession_number 34465 _BMRB_flat_file_name bmr34465.str _Entry_type original _Submission_date 2019-12-13 _Accession_date 2019-12-13 _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 Mumdooh A. . . 2 Marchanka A. . . 3 Carlomagno T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 327 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-06 original BMRB . stop_ _Original_release_date 2020-01-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of a protein-RNA complex by ssNMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32023357 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carlomagno T. . . 2 Ahmed M. . . 3 Marchanka A. . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '50S ribosomal protein L7Ae/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _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 13414.664 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MAKPSYVKFEVPKELAEKAL QAVEIARDTGKIRKGTNETT KAVERGQAKLVIIAEDVDPE EIVAHLPPLCEEKEIPYIYV PSKKELGAAAGIEVAAASVA IIEPGKARDLVEEIAMKVKE LMK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 ALA 3 4 LYS 4 5 PRO 5 6 SER 6 7 TYR 7 8 VAL 8 9 LYS 9 10 PHE 10 11 GLU 11 12 VAL 12 13 PRO 13 14 LYS 14 15 GLU 15 16 LEU 16 17 ALA 17 18 GLU 18 19 LYS 19 20 ALA 20 21 LEU 21 22 GLN 22 23 ALA 23 24 VAL 24 25 GLU 25 26 ILE 26 27 ALA 27 28 ARG 28 29 ASP 29 30 THR 30 31 GLY 31 32 LYS 32 33 ILE 33 34 ARG 34 35 LYS 35 36 GLY 36 37 THR 37 38 ASN 38 39 GLU 39 40 THR 40 41 THR 41 42 LYS 42 43 ALA 43 44 VAL 44 45 GLU 45 46 ARG 46 47 GLY 47 48 GLN 48 49 ALA 49 50 LYS 50 51 LEU 51 52 VAL 52 53 ILE 53 54 ILE 54 55 ALA 55 56 GLU 56 57 ASP 57 58 VAL 58 59 ASP 59 60 PRO 60 61 GLU 61 62 GLU 62 63 ILE 63 64 VAL 64 65 ALA 65 66 HIS 66 67 LEU 67 68 PRO 68 69 PRO 69 70 LEU 70 71 CYS 71 72 GLU 72 73 GLU 73 74 LYS 74 75 GLU 75 76 ILE 76 77 PRO 77 78 TYR 78 79 ILE 79 80 TYR 80 81 VAL 81 82 PRO 82 83 SER 83 84 LYS 84 85 LYS 85 86 GLU 86 87 LEU 87 88 GLY 88 89 ALA 89 90 ALA 90 91 ALA 91 92 GLY 92 93 ILE 93 94 GLU 94 95 VAL 95 96 ALA 96 97 ALA 97 98 ALA 98 99 SER 99 100 VAL 100 101 ALA 101 102 ILE 102 103 ILE 103 104 GLU 104 105 PRO 105 106 GLY 106 107 LYS 107 108 ALA 108 109 ARG 109 110 ASP 110 111 LEU 111 112 VAL 112 113 GLU 113 114 GLU 114 115 ILE 115 116 ALA 116 117 MET 117 118 LYS 118 119 VAL 119 120 LYS 120 121 GLU 121 122 LEU 122 123 MET 123 124 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_2 _Molecular_mass 8407.075 _Mol_thiol_state 'not present' _Details . _Residue_count 26 _Mol_residue_sequence ; GCUGAGCUCGAAAGAGCAAU GAUGUC ; loop_ _Residue_seq_code _Residue_label 1 G 2 C 3 U 4 G 5 A 6 G 7 C 8 U 9 C 10 G 11 A 12 A 13 A 14 G 15 A 16 G 17 C 18 A 19 A 20 U 21 G 22 A 23 U 24 G 25 U 26 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus 'rpl7ae, PF1367' $entity_2 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus . 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 _Details $entity_1 'recombinant technology' . . . . . . $entity_2 'chemical synthesis' . . . . . 'In vitro transcription' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details '4 mg/mL [U-99% 13C; U-99% 15N] 50S RIBOSOMAL PROTEIN L7AE, solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4 mg/mL '[U-99% 13C; U-99% 15N]' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details '8 mg/mL [U-99% 13C; U-99% 15N] 50S RIBOSOMAL PROTEIN L7AE, 5 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 8 mg/mL '[U-99% 13C; U-99% 15N]' $entity_2 5 mg/mL 'natural abundance' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solid _Details '4 mg/mL [U-99% 13C; U-99% 15N] 50S RIBOSOMAL PROTEIN L7AE, 12 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 10 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4 mg/mL '[U-99% 13C; U-99% 15N]' $entity_2 10 mg/mL 'natural abundance' $entity_1 12 mg/mL 'natural abundance' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solid _Details '16 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 2 mg/mL [U-13C; U-15N]-Ade RNA (26-MER), 8 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 8 mg/mL 'natural abundance' $entity_1 16 mg/mL 'natural abundance' $entity_2 2 mg/mL '[U-13C; U-15N]-Ade' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solid _Details '16 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 2 mg/mL [U-13C; U-15N]-Ura RNA (26-MER), 8 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 8 mg/mL 'natural abundance' $entity_1 16 mg/mL 'natural abundance' $entity_2 2 mg/mL '[U-13C; U-15N]-Ura' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solid _Details '4 mg/mL [U-99% 13C; U-99% 15N] 50S RIBOSOMAL PROTEIN L7AE, 12 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 10 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4 mg/mL '[U-99% 13C; U-99% 15N]' $entity_2 10 mg/mL 'natural abundance' $entity_1 12 mg/mL 'natural abundance' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solid _Details '16 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 2 mg/mL [U-13C; U-15N]-Ade RNA (26-MER), 8 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 8 mg/mL 'natural abundance' $entity_1 16 mg/mL 'natural abundance' $entity_2 2 mg/mL '[U-13C; U-15N]-Ade' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solid _Details '16 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 2 mg/mL [U-13C; U-15N]-Ura RNA (26-MER), 8 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 8 mg/mL 'natural abundance' $entity_1 16 mg/mL 'natural abundance' $entity_2 2 mg/mL '[U-13C; U-15N]-Ura' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solid _Details '4 mg/mL [U-99% 13C; U-99% 15N] 50S RIBOSOMAL PROTEIN L7AE, 12 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 10 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4 mg/mL '[U-99% 13C; U-99% 15N]' $entity_2 10 mg/mL 'natural abundance' $entity_1 12 mg/mL 'natural abundance' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solid _Details '16 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 2 mg/mL [U-13C; U-15N]-Ade RNA (26-MER), 8 mg/mL RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 8 mg/mL 'natural abundance' $entity_1 16 mg/mL 'natural abundance' $entity_2 2 mg/mL '[U-13C; U-15N]-Ade' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type solid _Details '16 mg/mL 50S RIBOSOMAL PROTEIN L7AE, 2 mg/mL [U-13C; U-15N]-Ura RNA (26-MER), 8 mg/L RNA (26-MER), solid' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 8 mg/mL 'natural abundance' $entity_1 16 mg/mL 'natural abundance' $entity_2 2 mg/mL '[U-13C; U-15N]-Ura' HEPES 25 mM 'natural abundance' NaCl 120 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details '3.2 mm HCN MAS' save_ ############################# # NMR applied experiments # ############################# save_2D_NCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_2D_13C,13C_DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C DARR' _Sample_label $sample_1 save_ save_3D_NCACX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_2 save_ save_3D_NCOCX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_2 save_ save_2D_13C,13C_DARR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C DARR' _Sample_label $sample_2 save_ save_3D_CANCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_2 save_ save_2D_13C,13C_SPC53_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_2 save_ save_2D_13C,13C_SPC53_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_3 save_ save_2D_13C,13C_SPC53_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_4 save_ save_2D_13C,13C_SPC53_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_6 save_ save_2D_13C,13C_SPC53_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_5 save_ save_2D_13C,13C_SPC53_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_7 save_ save_2D_13C,13C_SPC53_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_8 save_ save_2D_13C,13C_SPC53_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_9 save_ save_2D_13C,13C_SPC53_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_10 save_ save_2D_13C,13C_SPC53_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,13C SPC53' _Sample_label $sample_11 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' 150 . mM pH 7.6 . pH pressure 1 . bar temperature 265 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.6 . pH pressure 1 . bar temperature 260 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 adamantane C 13 'methyl protons' ppm 40.48 external direct . . . 0.25144953 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.000 external indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NCA' '2D NCO' '2D 13C,13C DARR' '3D NCACX' '3D NCOCX' '3D CANCO' '2D 13C,13C SPC53' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_6 $sample_5 $sample_7 $sample_8 $sample_9 $sample_10 $sample_11 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 4 3 LYS C C 174.5 0.3 1 2 4 3 LYS CA C 57.2 0.3 1 3 4 3 LYS CB C 27.0 0.3 1 4 4 3 LYS N N 115.0 0.3 1 5 5 4 PRO C C 176.6 0.3 1 6 5 4 PRO CA C 65.8 0.3 1 7 5 4 PRO CB C 28.0 0.3 1 8 5 4 PRO CD C 50.1 0.3 1 9 5 4 PRO N N 133.2 0.3 1 10 6 5 SER C C 176.7 0.3 1 11 6 5 SER CA C 54.4 0.3 1 12 6 5 SER CB C 64.7 0.3 1 13 6 5 SER N N 107.4 0.3 1 14 7 6 TYR C C 178.9 0.3 1 15 7 6 TYR CA C 57.8 0.3 1 16 7 6 TYR CB C 31.0 0.3 1 17 7 6 TYR N N 135.0 0.3 1 18 19 18 LYS C C 177.8 0.3 1 19 19 18 LYS CA C 56.5 0.3 1 20 19 18 LYS CB C 26.5 0.3 1 21 19 18 LYS N N 118.6 0.3 1 22 20 19 ALA C C 179.7 0.3 1 23 20 19 ALA CA C 55.2 0.3 1 24 20 19 ALA CB C 18.4 0.3 1 25 20 19 ALA N N 122.5 0.3 1 26 21 20 LEU C C 179.6 0.3 1 27 21 20 LEU CA C 59.5 0.3 1 28 21 20 LEU N N 115.6 0.3 1 29 22 21 GLN C C 179.6 0.3 1 30 22 21 GLN CA C 59.8 0.3 1 31 22 21 GLN CB C 29.5 0.3 1 32 22 21 GLN N N 119.4 0.3 1 33 23 22 ALA C C 178.9 0.3 1 34 23 22 ALA CA C 55.3 0.3 1 35 23 22 ALA CB C 17.9 0.3 1 36 23 22 ALA N N 122.3 0.3 1 37 24 23 VAL C C 176.6 0.3 1 38 24 23 VAL CA C 67.7 0.3 1 39 24 23 VAL CB C 31.0 0.3 1 40 24 23 VAL CG1 C 24.3 0.3 1 41 24 23 VAL CG2 C 21.3 0.3 1 42 24 23 VAL N N 117.2 0.3 1 43 25 24 GLU C C 178.3 0.3 1 44 25 24 GLU CA C 60.0 0.3 1 45 25 24 GLU N N 119.1 0.3 1 46 26 25 ILE C C 180.7 0.3 1 47 26 25 ILE CA C 64.9 0.3 1 48 26 25 ILE CB C 38.6 0.3 1 49 26 25 ILE CG1 C 28.9 0.3 1 50 26 25 ILE CG2 C 19.8 0.3 1 51 26 25 ILE CD1 C 14.2 0.3 1 52 26 25 ILE N N 117.2 0.3 1 53 27 26 ALA C C 178.8 0.3 1 54 27 26 ALA CA C 55.0 0.3 1 55 27 26 ALA CB C 19.6 0.3 1 56 27 26 ALA N N 128.1 0.3 1 57 28 27 ARG C C 177.9 0.3 1 58 28 27 ARG CA C 58.9 0.3 1 59 28 27 ARG N N 119.5 0.3 1 60 29 28 ASP C C 177.6 0.3 1 61 29 28 ASP CA C 56.0 0.3 1 62 29 28 ASP N N 114.3 0.3 1 63 30 29 THR C C 173.1 0.3 1 64 30 29 THR CA C 61.7 0.3 1 65 30 29 THR CB C 72.3 0.3 1 66 30 29 THR CG2 C 22.1 0.3 1 67 30 29 THR N N 106.3 0.3 1 68 31 30 GLY C C 173.4 0.3 1 69 31 30 GLY CA C 44.6 0.3 1 70 31 30 GLY N N 115.7 0.3 1 71 32 31 LYS C C 175.9 0.3 1 72 32 31 LYS CA C 55.9 0.3 1 73 32 31 LYS N N 124.6 0.3 1 74 33 32 ILE C C 174.2 0.3 1 75 33 32 ILE N N 112.3 0.3 1 76 34 33 ARG C C 173.7 0.3 1 77 34 33 ARG CA C 53.4 0.3 1 78 34 33 ARG CB C 30.0 0.3 1 79 34 33 ARG N N 119.1 0.3 1 80 35 34 LYS C C 173.5 0.3 1 81 35 34 LYS CA C 54.6 0.3 1 82 35 34 LYS N N 121.2 0.3 1 83 36 35 GLY C C 177.3 0.3 1 84 36 35 GLY CA C 43.6 0.3 1 85 36 35 GLY N N 107.5 0.3 1 86 37 36 THR C C 178.0 0.3 1 87 37 36 THR CA C 67.8 0.3 1 88 37 36 THR CB C 68.5 0.3 1 89 37 36 THR CG2 C 21.3 0.3 1 90 37 36 THR N N 121.6 0.3 1 91 38 37 ASN C C 178.0 0.3 1 92 38 37 ASN CA C 57.1 0.3 1 93 38 37 ASN N N 129.3 0.3 1 94 39 38 GLU C C 180.0 0.3 1 95 39 38 GLU CA C 59.7 0.3 1 96 39 38 GLU CB C 29.0 0.3 1 97 39 38 GLU N N 118.4 0.3 1 98 40 39 THR C C 175.6 0.3 1 99 40 39 THR CA C 68.5 0.3 1 100 40 39 THR CB C 67.9 0.3 1 101 40 39 THR CG2 C 22.1 0.3 1 102 40 39 THR N N 120.1 0.3 1 103 41 40 THR C C 176.1 0.3 1 104 41 40 THR CA C 68.4 0.3 1 105 41 40 THR CB C 68.4 0.3 1 106 41 40 THR CG2 C 21.4 0.3 1 107 41 40 THR N N 117.2 0.3 1 108 42 41 LYS C C 178.1 0.3 1 109 42 41 LYS CA C 59.4 0.3 1 110 42 41 LYS N N 120.6 0.3 1 111 43 42 ALA C C 179.9 0.3 1 112 43 42 ALA CA C 54.7 0.3 1 113 43 42 ALA CB C 18.4 0.3 1 114 43 42 ALA N N 119.6 0.3 1 115 44 43 VAL C C 178.7 0.3 1 116 44 43 VAL CA C 66.2 0.3 1 117 44 43 VAL CB C 32.2 0.3 1 118 44 43 VAL CG1 C 25.2 0.3 1 119 44 43 VAL CG2 C 23.3 0.3 1 120 44 43 VAL N N 119.8 0.3 1 121 45 44 GLU C C 178.4 0.3 1 122 45 44 GLU CA C 59.8 0.3 1 123 45 44 GLU N N 119.7 0.3 1 124 46 45 ARG C C 176.4 0.3 1 125 46 45 ARG CA C 56.4 0.3 1 126 46 45 ARG N N 112.6 0.3 1 127 47 46 GLY C C 174.2 0.3 1 128 47 46 GLY CA C 46.3 0.3 1 129 47 46 GLY N N 108.5 0.3 1 130 48 47 GLN C C 175.8 0.3 1 131 48 47 GLN CA C 55.6 0.3 1 132 48 47 GLN N N 114.8 0.3 1 133 49 48 ALA C C 174.7 0.3 1 134 49 48 ALA CA C 52.0 0.3 1 135 49 48 ALA CB C 20.0 0.3 1 136 49 48 ALA N N 116.9 0.3 1 137 50 49 LYS C C 175.5 0.3 1 138 50 49 LYS CA C 54.8 0.3 1 139 50 49 LYS CB C 33.5 0.3 1 140 50 49 LYS N N 117.1 0.3 1 141 51 50 LEU C C 174.4 0.3 1 142 51 50 LEU CA C 54.6 0.3 1 143 51 50 LEU CB C 45.5 0.3 1 144 51 50 LEU CG C 27.5 0.3 1 145 51 50 LEU CD1 C 26.6 0.3 1 146 51 50 LEU CD2 C 22.3 0.3 1 147 51 50 LEU N N 112.2 0.3 1 148 52 51 VAL C C 172.9 0.3 1 149 52 51 VAL CA C 61.4 0.3 1 150 52 51 VAL CB C 33.7 0.3 1 151 52 51 VAL CG1 C 23.8 0.3 1 152 52 51 VAL CG2 C 20.8 0.3 1 153 52 51 VAL N N 129.5 0.3 1 154 53 52 ILE C C 174.2 0.3 1 155 53 52 ILE CA C 60.6 0.3 1 156 53 52 ILE CB C 40.2 0.3 1 157 53 52 ILE CG1 C 30.1 0.3 1 158 53 52 ILE CG2 C 25.2 0.3 1 159 53 52 ILE CD1 C 16.7 0.3 1 160 53 52 ILE N N 128.2 0.3 1 161 54 53 ILE C C 175.6 0.3 1 162 54 53 ILE CA C 59.9 0.3 1 163 54 53 ILE CB C 41.6 0.3 1 164 54 53 ILE CG1 C 27.9 0.3 1 165 54 53 ILE CG2 C 17.9 0.3 1 166 54 53 ILE CD1 C 14.6 0.3 1 167 54 53 ILE N N 125.0 0.3 1 168 55 54 ALA C C 180.4 0.3 1 169 55 54 ALA CA C 51.6 0.3 1 170 55 54 ALA CB C 19.4 0.3 1 171 55 54 ALA N N 129.3 0.3 1 172 56 55 GLU C C 174.6 0.3 1 173 56 55 GLU CA C 58.6 0.3 1 174 56 55 GLU CB C 31.4 0.3 1 175 56 55 GLU N N 118.3 0.3 1 176 57 56 ASP C C 173.9 0.3 1 177 57 56 ASP CA C 51.8 0.3 1 178 57 56 ASP CB C 38.5 0.3 1 179 57 56 ASP CG C 180.3 0.3 1 180 57 56 ASP N N 118.0 0.3 1 181 58 57 VAL C C 174.3 0.3 1 182 58 57 VAL CA C 62.6 0.3 1 183 58 57 VAL CB C 31.3 0.3 1 184 58 57 VAL CG1 C 24.4 0.3 1 185 58 57 VAL CG2 C 21.5 0.3 1 186 58 57 VAL N N 118.6 0.3 1 187 59 58 ASP C C 174.9 0.3 1 188 59 58 ASP CA C 50.8 0.3 1 189 59 58 ASP N N 125.8 0.3 1 190 60 59 PRO CA C 63.1 0.3 1 191 60 59 PRO CD C 50.9 0.3 1 192 60 59 PRO N N 142.1 0.3 1 193 61 60 GLU C C 178.2 0.3 1 194 61 60 GLU CA C 59.9 0.3 1 195 61 60 GLU CB C 30.1 0.3 1 196 61 60 GLU N N 127.7 0.3 1 197 64 63 VAL C C 177.7 0.3 1 198 64 63 VAL CA C 59.7 0.3 1 199 64 63 VAL CB C 33.8 0.3 1 200 64 63 VAL CG1 C 22.9 0.3 1 201 64 63 VAL CG2 C 16.7 0.3 1 202 64 63 VAL N N 99.3 0.3 1 203 65 64 ALA C C 176.6 0.3 1 204 65 64 ALA CA C 55.2 0.3 1 205 65 64 ALA CB C 19.3 0.3 1 206 65 64 ALA N N 122.8 0.3 1 207 66 65 HIS C C 176.4 0.3 1 208 66 65 HIS CA C 57.2 0.3 1 209 66 65 HIS CB C 30.4 0.3 1 210 66 65 HIS CG C 138.8 0.3 1 211 66 65 HIS N N 112.6 0.3 1 212 67 66 LEU C C 175.0 0.3 1 213 67 66 LEU CA C 58.5 0.3 1 214 67 66 LEU CB C 40.2 0.3 1 215 67 66 LEU N N 119.7 0.3 1 216 68 67 PRO C C 174.0 0.3 1 217 68 67 PRO CA C 67.2 0.3 1 218 68 67 PRO CB C 27.0 0.3 1 219 68 67 PRO CG C 28.9 0.3 1 220 68 67 PRO CD C 49.2 0.3 1 221 68 67 PRO N N 133.9 0.3 1 222 69 68 PRO C C 179.4 0.3 1 223 69 68 PRO CA C 65.7 0.3 1 224 69 68 PRO CB C 28.0 0.3 1 225 69 68 PRO CD C 49.9 0.3 1 226 69 68 PRO N N 133.0 0.3 1 227 70 69 LEU C C 178.0 0.3 1 228 70 69 LEU CA C 58.2 0.3 1 229 70 69 LEU CB C 42.9 0.3 1 230 70 69 LEU CG C 27.0 0.3 1 231 70 69 LEU CD1 C 27.0 0.3 1 232 70 69 LEU CD2 C 23.1 0.3 1 233 70 69 LEU N N 119.9 0.3 1 234 71 70 CYS C C 178.9 0.3 1 235 71 70 CYS CA C 55.1 0.3 1 236 71 70 CYS CB C 31.1 0.3 1 237 71 70 CYS N N 120.2 0.3 1 238 72 71 GLU C C 178.6 0.3 1 239 72 71 GLU CA C 55.2 0.3 1 240 72 71 GLU N N 117.4 0.3 1 241 73 72 GLU C C 178.0 0.3 1 242 73 72 GLU CA C 65.3 0.3 1 243 73 72 GLU CB C 26.9 0.3 1 244 73 72 GLU N N 116.7 0.3 1 245 78 77 TYR C C 171.4 0.3 1 246 78 77 TYR CA C 53.6 0.3 1 247 78 77 TYR CB C 41.6 0.3 1 248 78 77 TYR N N 115.4 0.3 1 249 79 78 ILE C C 170.9 0.3 1 250 79 78 ILE CA C 59.2 0.3 1 251 79 78 ILE CB C 42.2 0.3 1 252 79 78 ILE CG1 C 30.7 0.3 1 253 79 78 ILE CG2 C 16.2 0.3 1 254 79 78 ILE CD1 C 15.8 0.3 1 255 79 78 ILE N N 113.3 0.3 1 256 80 79 TYR CA C 55.9 0.3 1 257 80 79 TYR CB C 41.4 0.3 1 258 80 79 TYR N N 122.3 0.3 1 259 81 80 VAL C C 174.7 0.3 1 260 81 80 VAL CA C 57.1 0.3 1 261 81 80 VAL CB C 31.2 0.3 1 262 81 80 VAL CG1 C 22.3 0.3 1 263 81 80 VAL CG2 C 19.9 0.3 1 264 81 80 VAL N N 111.9 0.3 1 265 82 81 PRO CA C 65.7 0.3 1 266 82 81 PRO CB C 28.0 0.3 1 267 82 81 PRO CD C 50.2 0.3 1 268 82 81 PRO N N 133.2 0.3 1 269 83 82 SER C C 177.2 0.3 1 270 83 82 SER CA C 54.2 0.3 1 271 83 82 SER CB C 63.6 0.3 1 272 83 82 SER N N 109.7 0.3 1 273 84 83 LYS C C 178.3 0.3 1 274 84 83 LYS CA C 57.4 0.3 1 275 84 83 LYS CB C 31.1 0.3 1 276 84 83 LYS N N 134.2 0.3 1 277 85 84 LYS C C 176.6 0.3 1 278 85 84 LYS CA C 58.1 0.3 1 279 85 84 LYS CG C 25.4 0.3 1 280 85 84 LYS N N 127.9 0.3 1 281 86 85 GLU C C 177.5 0.3 1 282 86 85 GLU CA C 58.3 0.3 1 283 86 85 GLU CB C 30.6 0.3 1 284 86 85 GLU N N 122.7 0.3 1 285 87 86 LEU C C 178.1 0.3 1 286 87 86 LEU CA C 57.7 0.3 1 287 87 86 LEU CB C 40.3 0.3 1 288 87 86 LEU CG C 27.2 0.3 1 289 87 86 LEU CD1 C 24.1 0.3 1 290 87 86 LEU CD2 C 23.1 0.3 1 291 87 86 LEU N N 119.6 0.3 1 292 88 87 GLY C C 174.8 0.3 1 293 88 87 GLY CA C 47.4 0.3 1 294 88 87 GLY N N 105.2 0.3 1 295 89 88 ALA C C 182.3 0.3 1 296 89 88 ALA CA C 55.0 0.3 1 297 89 88 ALA CB C 17.9 0.3 1 298 89 88 ALA N N 124.2 0.3 1 299 90 89 ALA C C 178.0 0.3 1 300 90 89 ALA CA C 55.0 0.3 1 301 90 89 ALA CB C 17.9 0.3 1 302 90 89 ALA N N 123.2 0.3 1 303 91 90 ALA C C 175.5 0.3 1 304 91 90 ALA CA C 51.5 0.3 1 305 91 90 ALA CB C 18.4 0.3 1 306 91 90 ALA N N 117.2 0.3 1 307 92 91 GLY C C 173.6 0.3 1 308 92 91 GLY CA C 45.9 0.3 1 309 92 91 GLY N N 104.7 0.3 1 310 93 92 ILE C C 175.5 0.3 1 311 93 92 ILE CA C 58.9 0.3 1 312 93 92 ILE CB C 41.2 0.3 1 313 93 92 ILE CG1 C 24.2 0.3 1 314 93 92 ILE CG2 C 19.0 0.3 1 315 93 92 ILE CD1 C 13.1 0.3 1 316 93 92 ILE N N 111.6 0.3 1 317 95 94 VAL C C 173.7 0.3 1 318 95 94 VAL CA C 57.3 0.3 1 319 95 94 VAL CB C 33.1 0.3 1 320 95 94 VAL CG1 C 20.9 0.3 1 321 95 94 VAL CG2 C 20.1 0.3 1 322 95 94 VAL N N 106.2 0.3 1 323 96 95 ALA C C 176.5 0.3 1 324 96 95 ALA CA C 51.2 0.3 1 325 96 95 ALA CB C 20.1 0.3 1 326 96 95 ALA N N 118.3 0.3 1 327 97 96 ALA C C 174.7 0.3 1 328 97 96 ALA CA C 50.9 0.3 1 329 97 96 ALA CB C 20.1 0.3 1 330 97 96 ALA N N 118.6 0.3 1 331 98 97 ALA C C 176.3 0.3 1 332 98 97 ALA CA C 53.6 0.3 1 333 98 97 ALA CB C 20.0 0.3 1 334 98 97 ALA N N 124.6 0.3 1 335 99 98 SER C C 172.0 0.3 1 336 99 98 SER CA C 57.0 0.3 1 337 99 98 SER CB C 65.9 0.3 1 338 99 98 SER N N 100.1 0.3 1 339 100 99 VAL C C 173.5 0.3 1 340 100 99 VAL CA C 60.4 0.3 1 341 100 99 VAL CB C 38.9 0.3 1 342 100 99 VAL CG1 C 23.8 0.3 1 343 100 99 VAL CG2 C 21.8 0.3 1 344 100 99 VAL N N 119.8 0.3 1 345 101 100 ALA C C 176.8 0.3 1 346 101 100 ALA CA C 49.3 0.3 1 347 101 100 ALA CB C 22.5 0.3 1 348 101 100 ALA N N 123.1 0.3 1 349 102 101 ILE C C 174.6 0.3 1 350 102 101 ILE CA C 62.1 0.3 1 351 102 101 ILE CB C 39.0 0.3 1 352 102 101 ILE CG1 C 27.1 0.3 1 353 102 101 ILE CG2 C 16.8 0.3 1 354 102 101 ILE CD1 C 13.6 0.3 1 355 102 101 ILE N N 121.0 0.3 1 356 103 102 ILE C C 174.3 0.3 1 357 103 102 ILE CA C 62.0 0.3 1 358 103 102 ILE N N 126.2 0.3 1 359 104 103 GLU C C 175.0 0.3 1 360 104 103 GLU CA C 56.8 0.3 1 361 104 103 GLU N N 121.2 0.3 1 362 105 104 PRO CA C 63.1 0.3 1 363 105 104 PRO CD C 51.3 0.3 1 364 105 104 PRO N N 132.5 0.3 1 365 106 105 GLY C C 177.4 0.3 1 366 106 105 GLY CA C 46.1 0.3 1 367 106 105 GLY N N 108.5 0.3 1 368 107 106 LYS C C 176.0 0.3 1 369 107 106 LYS CA C 57.2 0.3 1 370 107 106 LYS CB C 31.2 0.3 1 371 107 106 LYS N N 124.3 0.3 1 372 108 107 ALA C C 176.4 0.3 1 373 108 107 ALA CA C 50.8 0.3 1 374 108 107 ALA CB C 18.2 0.3 1 375 108 107 ALA N N 119.7 0.3 1 376 109 108 ARG C C 177.1 0.3 1 377 109 108 ARG CA C 61.6 0.3 1 378 109 108 ARG CB C 30.1 0.3 1 379 109 108 ARG CG C 27.8 0.3 1 380 109 108 ARG N N 121.1 0.3 1 381 110 109 ASP C C 178.8 0.3 1 382 110 109 ASP CA C 57.5 0.3 1 383 110 109 ASP CB C 40.3 0.3 1 384 110 109 ASP N N 119.0 0.3 1 385 111 110 LEU C C 179.0 0.3 1 386 111 110 LEU CA C 58.1 0.3 1 387 111 110 LEU CB C 41.9 0.3 1 388 111 110 LEU CG C 26.9 0.3 1 389 111 110 LEU CD1 C 25.9 0.3 1 390 111 110 LEU CD2 C 23.0 0.3 1 391 111 110 LEU N N 117.3 0.3 1 392 112 111 VAL C C 176.7 0.3 1 393 112 111 VAL CA C 67.3 0.3 1 394 112 111 VAL CB C 30.9 0.3 1 395 112 111 VAL CG1 C 25.2 0.3 1 396 112 111 VAL CG2 C 21.9 0.3 1 397 112 111 VAL N N 117.8 0.3 1 398 113 112 GLU C C 178.2 0.3 1 399 113 112 GLU CA C 58.7 0.3 1 400 113 112 GLU N N 119.8 0.3 1 401 114 113 GLU C C 178.2 0.3 1 402 114 113 GLU CA C 59.8 0.3 1 403 114 113 GLU CB C 29.0 0.3 1 404 114 113 GLU N N 119.0 0.3 1 405 115 114 ILE C C 177.2 0.3 1 406 115 114 ILE CA C 65.9 0.3 1 407 115 114 ILE CB C 38.4 0.3 1 408 115 114 ILE CG1 C 29.1 0.3 1 409 115 114 ILE CG2 C 19.0 0.3 1 410 115 114 ILE CD1 C 14.3 0.3 1 411 115 114 ILE N N 118.4 0.3 1 412 116 115 ALA C C 178.9 0.3 1 413 116 115 ALA CA C 55.4 0.3 1 414 116 115 ALA CB C 18.9 0.3 1 415 116 115 ALA N N 120.2 0.3 1 416 117 116 MET C C 178.6 0.3 1 417 117 116 MET CA C 58.6 0.3 1 418 117 116 MET N N 114.9 0.3 1 419 120 119 LYS C C 177.9 0.3 1 420 120 119 LYS CA C 60.3 0.3 1 421 120 119 LYS N N 120.9 0.3 1 422 121 120 GLU C C 178.4 0.3 1 423 121 120 GLU CA C 59.2 0.3 1 424 121 120 GLU CB C 29.3 0.3 1 425 121 120 GLU N N 115.8 0.3 1 stop_ save_