data_50110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential solid-state NMR assignment of Snu13p in Snu13p:Rsa1p:Hit1p complex ; _BMRB_accession_number 50110 _BMRB_flat_file_name bmr50110.str _Entry_type original _Submission_date 2019-12-03 _Accession_date 2019-12-03 _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 Gardiennet Carole . . 2 Quinternet Marc . . 3 Manival Xavier . . 4 Chagot Marie-Eve . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 410 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-29 update BMRB 'update entry citation' 2019-12-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15412 'Assignments for Snu13p' stop_ _Original_release_date 2019-12-03 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Box C/D snoRNPs: Solid-State NMR Fingerprint of an Early-Stage 50 kDa Assembly Intermediate ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32030621 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chagot Marie-Eve E. . 2 Quinternet Marc . . 3 Jacquemin Clemence . . 4 Manival Xavier . . 5 Gardiennet Carole . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 131 _Page_last 140 _Year 2020 _Details 'Solid-state NMR [13C, 15N] resonance assignment of Snu13p in Snu13p:Rsa1p:Hit1p complex.' loop_ _Keyword 'Saccharomyces cerevisiae' Snu13p 'snoRNP assembly' ssNMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Snu13p:Rsa1p:Hit1p protein complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Snu13p $entity_1 Rsa1p(238-352) $entity_2 Hit1p(70-164) $entity_3 stop_ _System_molecular_weight 50000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details Snu13p:Rsa1p(238-352):Hit1p(70-154) save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13568.90 _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GPHMSAPNPKAFPLADAALT QQILDVVQQAANLRQLKKGA NEATKTLNRGISEFIIMAAD CEPIEILLHLPLLCEDKNVP YVFVPSRVALGRACGVSRPV IAASITTNDASAIKTQIYAV KDKIETLLI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 PRO 3 0 HIS 4 1 MET 5 2 SER 6 3 ALA 7 4 PRO 8 5 ASN 9 6 PRO 10 7 LYS 11 8 ALA 12 9 PHE 13 10 PRO 14 11 LEU 15 12 ALA 16 13 ASP 17 14 ALA 18 15 ALA 19 16 LEU 20 17 THR 21 18 GLN 22 19 GLN 23 20 ILE 24 21 LEU 25 22 ASP 26 23 VAL 27 24 VAL 28 25 GLN 29 26 GLN 30 27 ALA 31 28 ALA 32 29 ASN 33 30 LEU 34 31 ARG 35 32 GLN 36 33 LEU 37 34 LYS 38 35 LYS 39 36 GLY 40 37 ALA 41 38 ASN 42 39 GLU 43 40 ALA 44 41 THR 45 42 LYS 46 43 THR 47 44 LEU 48 45 ASN 49 46 ARG 50 47 GLY 51 48 ILE 52 49 SER 53 50 GLU 54 51 PHE 55 52 ILE 56 53 ILE 57 54 MET 58 55 ALA 59 56 ALA 60 57 ASP 61 58 CYS 62 59 GLU 63 60 PRO 64 61 ILE 65 62 GLU 66 63 ILE 67 64 LEU 68 65 LEU 69 66 HIS 70 67 LEU 71 68 PRO 72 69 LEU 73 70 LEU 74 71 CYS 75 72 GLU 76 73 ASP 77 74 LYS 78 75 ASN 79 76 VAL 80 77 PRO 81 78 TYR 82 79 VAL 83 80 PHE 84 81 VAL 85 82 PRO 86 83 SER 87 84 ARG 88 85 VAL 89 86 ALA 90 87 LEU 91 88 GLY 92 89 ARG 93 90 ALA 94 91 CYS 95 92 GLY 96 93 VAL 97 94 SER 98 95 ARG 99 96 PRO 100 97 VAL 101 98 ILE 102 99 ALA 103 100 ALA 104 101 SER 105 102 ILE 106 103 THR 107 104 THR 108 105 ASN 109 106 ASP 110 107 ALA 111 108 SER 112 109 ALA 113 110 ILE 114 111 LYS 115 112 THR 116 113 GLN 117 114 ILE 118 115 TYR 119 116 ALA 120 117 VAL 121 118 LYS 122 119 ASP 123 120 LYS 124 121 ILE 125 122 GLU 126 123 THR 127 124 LEU 128 125 LEU 129 126 ILE 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 SP P39990 Snu13p . . . . . stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 14072.15 _Mol_thiol_state 'not present' loop_ _Biological_function 'assembly factor of box C/D snoRNP' stop_ _Details . _Residue_count 118 _Mol_residue_sequence ; GPHMDEDVKKWREERKKMWL LKISNNKQKHMQEMGIKEDE LKSQPSIFKESRKEKQFIQS IQNQVQRGNPKIDLNLKLIQ REFANENSQLLDFIRELGDV GLLEYELSQQEKDVLFGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 HIS 4 MET 5 ASP 6 GLU 7 ASP 8 VAL 9 LYS 10 LYS 11 TRP 12 ARG 13 GLU 14 GLU 15 ARG 16 LYS 17 LYS 18 MET 19 TRP 20 LEU 21 LEU 22 LYS 23 ILE 24 SER 25 ASN 26 ASN 27 LYS 28 GLN 29 LYS 30 HIS 31 MET 32 GLN 33 GLU 34 MET 35 GLY 36 ILE 37 LYS 38 GLU 39 ASP 40 GLU 41 LEU 42 LYS 43 SER 44 GLN 45 PRO 46 SER 47 ILE 48 PHE 49 LYS 50 GLU 51 SER 52 ARG 53 LYS 54 GLU 55 LYS 56 GLN 57 PHE 58 ILE 59 GLN 60 SER 61 ILE 62 GLN 63 ASN 64 GLN 65 VAL 66 GLN 67 ARG 68 GLY 69 ASN 70 PRO 71 LYS 72 ILE 73 ASP 74 LEU 75 ASN 76 LEU 77 LYS 78 LEU 79 ILE 80 GLN 81 ARG 82 GLU 83 PHE 84 ALA 85 ASN 86 GLU 87 ASN 88 SER 89 GLN 90 LEU 91 LEU 92 ASP 93 PHE 94 ILE 95 ARG 96 GLU 97 LEU 98 GLY 99 ASP 100 VAL 101 GLY 102 LEU 103 LEU 104 GLU 105 TYR 106 GLU 107 LEU 108 SER 109 GLN 110 GLN 111 GLU 112 LYS 113 ASP 114 VAL 115 LEU 116 PHE 117 GLY 118 SER 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 UNP Q08932-1 . . . . . . stop_ save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'assembly factor of box C/D snoRNP' stop_ _Details . _Residue_count 95 _Mol_residue_sequence ; MNKTLKTKAFDDIYQNSAEL QELLKYNTVKFHLAKVYRIL SSTVNDGSSGKMNSDLQKEL AVNYLNTLRYGGIHYNEAIE EFCQILLDKLNAVKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LYS 4 THR 5 LEU 6 LYS 7 THR 8 LYS 9 ALA 10 PHE 11 ASP 12 ASP 13 ILE 14 TYR 15 GLN 16 ASN 17 SER 18 ALA 19 GLU 20 LEU 21 GLN 22 GLU 23 LEU 24 LEU 25 LYS 26 TYR 27 ASN 28 THR 29 VAL 30 LYS 31 PHE 32 HIS 33 LEU 34 ALA 35 LYS 36 VAL 37 TYR 38 ARG 39 ILE 40 LEU 41 SER 42 SER 43 THR 44 VAL 45 ASN 46 ASP 47 GLY 48 SER 49 SER 50 GLY 51 LYS 52 MET 53 ASN 54 SER 55 ASP 56 LEU 57 GLN 58 LYS 59 GLU 60 LEU 61 ALA 62 VAL 63 ASN 64 TYR 65 LEU 66 ASN 67 THR 68 LEU 69 ARG 70 TYR 71 GLY 72 GLY 73 ILE 74 HIS 75 TYR 76 ASN 77 GLU 78 ALA 79 ILE 80 GLU 81 GLU 82 PHE 83 CYS 84 GLN 85 ILE 86 LEU 87 LEU 88 ASP 89 LYS 90 LEU 91 ASN 92 ALA 93 VAL 94 LYS 95 LYS 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 UNP P46973-1 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae SNU13 $entity_2 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae RSA1 $entity_3 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae HIT1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) pRARE2 plasmid pnEA $entity_2 'recombinant technology' . Escherichia coli BL21(DE3) pRARE2 plasmid pnEA $entity_3 'recombinant technology' . Escherichia coli BL21(DE3) pRARE2 plasmid pnCS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'gel solid' _Details 'In the complex, only Snu13p is {13C, 15N} isotopically enriched' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 mg/mL '[U-100% 13C; U-100% 15N]' $entity_2 200 mg/mL 'natural abundance' $entity_3 200 mg/mL 'natural abundance' HEPES 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Wide-bore 800 MHz' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'Standard-bore 950 MHz' save_ ############################# # NMR applied experiments # ############################# save_2D_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR' _Sample_label $sample_1 save_ save_2D_DARR_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR' _Sample_label $sample_1 save_ save_2D_DREAM_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DREAM' _Sample_label $sample_1 save_ save_2D_NCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_3D_NCACX_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCACX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_CANCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _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' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 278 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DARR' '2D DREAM' '2D NCA' '2D NCO' '3D NCACX' '3D NCACB' '3D CANCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name Snu13p _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 6 ALA CA C 50.466 0.136 1 2 3 6 ALA CB C 18.353 0.027 1 3 3 6 ALA N N 127.161 0.000 1 4 5 8 ASN CA C 51.925 0.011 1 5 5 8 ASN CB C 39.529 0.054 1 6 6 9 PRO C C 177.165 0.000 1 7 6 9 PRO CA C 64.071 0.045 1 8 6 9 PRO CB C 32.270 0.064 1 9 6 9 PRO CG C 27.449 0.129 1 10 6 9 PRO CD C 51.035 0.102 1 11 7 10 LYS C C 175.663 0.000 1 12 7 10 LYS CA C 57.680 0.102 1 13 7 10 LYS CB C 32.428 0.000 1 14 7 10 LYS N N 115.300 0.000 1 15 8 11 ALA C C 172.549 0.089 1 16 8 11 ALA CA C 49.524 0.169 1 17 8 11 ALA CB C 17.534 0.043 1 18 8 11 ALA N N 120.880 0.042 1 19 9 12 PHE C C 172.590 0.055 1 20 9 12 PHE CA C 54.259 0.000 1 21 9 12 PHE N N 126.549 0.000 1 22 10 13 PRO C C 173.344 0.106 1 23 10 13 PRO CA C 62.568 0.171 1 24 10 13 PRO CB C 33.438 0.072 1 25 10 13 PRO CG C 24.909 0.030 1 26 10 13 PRO CD C 50.115 0.087 1 27 10 13 PRO N N 131.762 0.247 1 28 11 14 LEU C C 175.269 0.066 1 29 11 14 LEU CA C 52.907 0.087 1 30 11 14 LEU CB C 43.791 0.101 1 31 11 14 LEU CG C 26.644 0.040 1 32 11 14 LEU CD1 C 23.440 0.014 1 33 11 14 LEU N N 125.580 0.055 1 34 12 15 ALA C C 175.901 0.100 1 35 12 15 ALA CA C 53.009 0.074 1 36 12 15 ALA CB C 20.444 0.058 1 37 12 15 ALA N N 129.203 0.198 1 38 13 16 ASP C C 177.164 0.103 1 39 13 16 ASP CA C 52.257 0.069 1 40 13 16 ASP CB C 40.819 0.077 1 41 13 16 ASP CG C 179.207 0.048 1 42 13 16 ASP N N 118.113 0.205 1 43 14 17 ALA C C 180.544 0.105 1 44 14 17 ALA CA C 56.491 0.108 1 45 14 17 ALA CB C 18.152 0.104 1 46 14 17 ALA N N 124.719 0.159 1 47 15 18 ALA C C 181.023 0.066 1 48 15 18 ALA CA C 54.981 0.111 1 49 15 18 ALA CB C 18.302 0.071 1 50 15 18 ALA N N 121.773 0.102 1 51 16 19 LEU C C 179.257 0.028 1 52 16 19 LEU CA C 57.095 0.135 1 53 16 19 LEU CB C 41.248 0.043 1 54 16 19 LEU CG C 26.254 0.002 1 55 16 19 LEU N N 121.318 0.173 1 56 17 20 THR C C 175.547 0.065 1 57 17 20 THR CA C 68.961 0.072 1 58 17 20 THR CB C 67.867 0.045 1 59 17 20 THR CG2 C 21.891 0.050 1 60 17 20 THR N N 117.998 0.113 1 61 18 21 GLN C C 178.085 0.000 1 62 18 21 GLN CA C 59.202 0.120 1 63 18 21 GLN CB C 28.331 0.042 1 64 18 21 GLN CG C 33.971 0.000 1 65 18 21 GLN N N 118.813 0.203 1 66 19 22 GLN C C 179.244 0.000 1 67 20 23 ILE C C 177.588 0.107 1 68 20 23 ILE CA C 65.337 0.070 1 69 20 23 ILE CB C 38.018 0.074 1 70 20 23 ILE CG1 C 30.572 0.099 1 71 20 23 ILE CG2 C 18.597 0.075 1 72 20 23 ILE CD1 C 16.465 0.096 1 73 20 23 ILE N N 120.408 0.177 1 74 21 24 LEU C C 179.394 0.000 1 75 21 24 LEU CA C 57.747 0.092 1 76 21 24 LEU CB C 39.126 0.131 1 77 21 24 LEU CG C 26.211 0.025 1 78 21 24 LEU CD1 C 21.836 0.063 1 79 21 24 LEU N N 118.281 0.177 1 80 22 25 ASP C C 178.723 0.071 1 81 22 25 ASP CA C 57.659 0.074 1 82 22 25 ASP CB C 40.487 0.182 1 83 22 25 ASP N N 120.820 0.245 1 84 23 26 VAL C C 177.714 0.087 1 85 23 26 VAL CA C 66.450 0.134 1 86 23 26 VAL CB C 31.391 0.053 1 87 23 26 VAL CG1 C 21.485 0.029 2 88 23 26 VAL CG2 C 23.705 0.116 2 89 23 26 VAL N N 121.678 0.286 1 90 24 27 VAL C C 176.794 0.098 1 91 24 27 VAL CA C 67.506 0.087 1 92 24 27 VAL CB C 31.275 0.044 1 93 24 27 VAL CG1 C 23.438 0.063 2 94 24 27 VAL CG2 C 23.904 0.002 2 95 24 27 VAL N N 121.326 0.145 1 96 25 28 GLN C C 179.138 0.153 1 97 25 28 GLN CA C 58.845 0.032 1 98 25 28 GLN N N 119.798 0.270 1 99 26 29 GLN C C 179.142 0.018 1 100 26 29 GLN CA C 59.165 0.088 1 101 26 29 GLN CB C 30.010 0.000 1 102 26 29 GLN N N 119.839 0.126 1 103 27 30 ALA C C 179.966 0.091 1 104 27 30 ALA CA C 55.124 0.067 1 105 27 30 ALA CB C 18.871 0.053 1 106 27 30 ALA N N 122.370 0.095 1 107 28 31 ALA C C 182.362 0.100 1 108 28 31 ALA CA C 55.067 0.112 1 109 28 31 ALA CB C 17.614 0.060 1 110 28 31 ALA N N 122.807 0.142 1 111 29 32 ASN C C 176.960 0.112 1 112 29 32 ASN CA C 55.774 0.151 1 113 29 32 ASN CB C 38.101 0.066 1 114 29 32 ASN N N 119.350 0.160 1 115 30 33 LEU C C 175.709 0.051 1 116 30 33 LEU CA C 54.562 0.092 1 117 30 33 LEU CB C 42.460 0.113 1 118 30 33 LEU CG C 26.838 0.087 1 119 30 33 LEU CD1 C 22.725 0.000 1 120 30 33 LEU N N 118.701 0.208 1 121 31 34 ARG C C 176.276 0.000 1 122 31 34 ARG CA C 57.661 0.081 1 123 31 34 ARG CB C 26.312 0.091 1 124 31 34 ARG N N 114.833 0.307 1 125 32 35 GLN C C 174.780 0.007 1 126 32 35 GLN CA C 53.032 0.032 1 127 32 35 GLN CB C 28.834 0.000 1 128 32 35 GLN N N 119.136 0.000 1 129 33 36 LEU C C 176.087 0.123 1 130 33 36 LEU CA C 53.612 0.137 1 131 33 36 LEU CB C 47.328 0.125 1 132 33 36 LEU CG C 27.396 0.061 1 133 33 36 LEU CD1 C 24.597 0.096 1 134 33 36 LEU N N 119.651 0.189 1 135 34 37 LYS C C 175.646 0.098 1 136 34 37 LYS CA C 53.070 0.115 1 137 34 37 LYS CB C 34.897 0.245 1 138 34 37 LYS CG C 24.294 0.038 1 139 34 37 LYS CD C 32.101 0.052 1 140 34 37 LYS N N 127.027 0.165 1 141 35 38 LYS C C 175.557 0.088 1 142 35 38 LYS CA C 56.235 0.104 1 143 35 38 LYS CB C 33.955 0.134 1 144 35 38 LYS CG C 24.215 0.000 1 145 35 38 LYS N N 121.307 0.153 1 146 36 39 GLY C C 174.360 0.115 1 147 36 39 GLY CA C 44.135 0.049 1 148 36 39 GLY N N 110.935 0.318 1 149 37 40 ALA C C 180.056 0.137 1 150 37 40 ALA CA C 56.307 0.060 1 151 37 40 ALA CB C 17.912 0.045 1 152 37 40 ALA N N 125.174 0.000 1 153 38 41 ASN C C 178.861 0.000 1 154 38 41 ASN CA C 56.724 0.139 1 155 38 41 ASN CB C 37.574 0.148 1 156 38 41 ASN CG C 176.568 0.000 1 157 38 41 ASN N N 120.825 0.035 1 158 38 41 ASN ND2 N 108.704 0.271 1 159 39 42 GLU CA C 59.097 0.006 1 160 39 42 GLU CB C 28.533 0.000 1 161 39 42 GLU N N 120.773 0.358 1 162 40 43 ALA C C 180.585 0.100 1 163 40 43 ALA CA C 55.352 0.106 1 164 40 43 ALA CB C 17.214 0.079 1 165 40 43 ALA N N 122.297 0.158 1 166 41 44 THR C C 175.801 0.004 1 167 41 44 THR CA C 67.925 0.101 1 168 41 44 THR N N 117.533 0.214 1 169 42 45 LYS C C 179.437 0.113 1 170 42 45 LYS CA C 60.292 0.072 1 171 42 45 LYS CB C 32.219 0.025 1 172 42 45 LYS CG C 25.349 0.036 1 173 42 45 LYS N N 121.133 0.202 1 174 43 46 THR C C 175.857 0.037 1 175 43 46 THR CA C 64.988 0.090 1 176 43 46 THR CB C 69.202 0.035 1 177 43 46 THR CG2 C 23.495 0.055 1 178 43 46 THR N N 107.287 0.146 1 179 44 47 LEU C C 180.285 0.000 1 180 44 47 LEU CA C 57.137 0.086 1 181 44 47 LEU CB C 42.735 0.058 1 182 44 47 LEU CG C 27.303 0.000 1 183 44 47 LEU N N 123.274 0.170 1 184 45 48 ASN C C 177.732 0.000 1 185 45 48 ASN CA C 55.966 0.122 1 186 45 48 ASN CB C 38.285 0.130 1 187 45 48 ASN N N 119.187 0.217 1 188 46 49 ARG C C 176.437 0.026 1 189 46 49 ARG CA C 56.228 0.120 1 190 46 49 ARG CB C 31.523 0.117 1 191 46 49 ARG CG C 27.711 0.006 1 192 46 49 ARG CD C 43.581 0.101 1 193 46 49 ARG N N 116.375 0.390 1 194 47 50 GLY C C 175.974 0.130 1 195 47 50 GLY CA C 46.737 0.135 1 196 47 50 GLY N N 108.525 0.194 1 197 48 51 ILE C C 174.952 0.000 1 198 48 51 ILE CA C 60.263 0.095 1 199 48 51 ILE CB C 38.899 0.070 1 200 48 51 ILE CG1 C 26.905 0.062 1 201 48 51 ILE CG2 C 17.080 0.074 1 202 48 51 ILE CD1 C 13.901 0.039 1 203 48 51 ILE N N 109.282 0.240 1 204 49 52 SER C C 176.305 0.000 1 205 49 52 SER CA C 58.030 0.060 1 206 49 52 SER CB C 63.942 0.108 1 207 49 52 SER N N 115.018 0.273 1 208 50 53 GLU C C 177.117 0.095 1 209 50 53 GLU CA C 55.374 0.030 1 210 50 53 GLU N N 124.554 0.197 1 211 51 54 PHE C C 172.993 0.024 1 212 52 55 ILE C C 172.946 0.131 1 213 52 55 ILE CA C 56.897 0.058 1 214 52 55 ILE CB C 37.410 0.064 1 215 52 55 ILE CG1 C 26.376 0.062 1 216 52 55 ILE CG2 C 16.929 0.061 1 217 52 55 ILE CD1 C 10.259 0.022 1 218 52 55 ILE N N 128.943 0.267 1 219 53 56 ILE C C 174.882 0.134 1 220 53 56 ILE CA C 60.548 0.106 1 221 53 56 ILE CB C 41.226 0.054 1 222 53 56 ILE CG1 C 23.768 0.100 1 223 53 56 ILE CG2 C 17.781 0.045 1 224 53 56 ILE N N 125.654 0.135 1 225 54 57 MET C C 173.643 0.058 1 226 54 57 MET CA C 53.232 0.070 1 227 54 57 MET CB C 37.688 0.103 1 228 54 57 MET N N 123.857 0.056 1 229 55 58 ALA C C 176.927 0.100 1 230 55 58 ALA CA C 50.453 0.091 1 231 55 58 ALA CB C 20.788 0.036 1 232 55 58 ALA N N 122.950 0.174 1 233 56 59 ALA C C 176.864 0.081 1 234 56 59 ALA CA C 53.418 0.073 1 235 56 59 ALA CB C 20.753 0.086 1 236 56 59 ALA N N 122.370 0.135 1 237 57 60 ASP C C 175.805 0.074 1 238 57 60 ASP CA C 52.216 0.086 1 239 57 60 ASP CB C 38.401 0.088 1 240 57 60 ASP CG C 180.620 0.080 1 241 57 60 ASP N N 113.551 0.072 1 242 58 61 CYS C C 173.237 0.099 1 243 58 61 CYS CA C 60.151 0.078 1 244 58 61 CYS CB C 28.020 0.038 1 245 58 61 CYS N N 118.934 0.082 1 246 59 62 GLU CA C 52.017 0.063 1 247 59 62 GLU CB C 32.498 0.092 1 248 59 62 GLU N N 130.650 0.143 1 249 60 63 PRO C C 177.749 0.000 1 250 60 63 PRO CA C 62.228 0.042 1 251 60 63 PRO CB C 33.423 0.132 1 252 60 63 PRO CG C 24.938 0.067 1 253 60 63 PRO CD C 49.744 0.177 1 254 61 64 ILE C C 176.596 0.043 1 255 61 64 ILE CA C 62.500 0.122 1 256 61 64 ILE CB C 38.226 0.044 1 257 61 64 ILE CG1 C 30.130 0.062 1 258 61 64 ILE CG2 C 17.995 0.059 1 259 61 64 ILE CD1 C 14.652 0.000 1 260 61 64 ILE N N 125.440 0.042 1 261 62 65 GLU C C 178.238 0.000 1 262 62 65 GLU CA C 61.235 0.076 1 263 62 65 GLU CB C 28.753 0.008 1 264 62 65 GLU N N 120.200 0.197 1 265 63 66 ILE C C 175.832 0.083 1 266 63 66 ILE CA C 64.018 0.117 1 267 63 66 ILE CB C 38.013 0.030 1 268 63 66 ILE CG2 C 17.657 0.019 1 269 63 66 ILE N N 114.553 0.191 1 270 64 67 LEU C C 179.988 0.108 1 271 64 67 LEU CA C 54.313 0.108 1 272 64 67 LEU CB C 43.660 0.126 1 273 64 67 LEU CG C 26.744 0.069 1 274 64 67 LEU N N 115.291 0.063 1 275 65 68 LEU C C 177.246 0.000 1 276 65 68 LEU CA C 58.302 0.149 1 277 65 68 LEU CB C 39.830 0.075 1 278 65 68 LEU CG C 26.259 0.000 1 279 65 68 LEU N N 114.715 0.018 1 280 66 69 HIS C C 175.667 0.000 1 281 66 69 HIS CA C 57.915 0.100 1 282 66 69 HIS CB C 29.574 0.080 1 283 66 69 HIS CE1 C 137.622 0.109 1 284 66 69 HIS N N 115.584 0.016 1 285 67 70 LEU C C 175.978 0.105 1 286 67 70 LEU CA C 59.023 0.089 1 287 67 70 LEU CB C 38.611 0.100 1 288 67 70 LEU CG C 27.141 0.100 1 289 67 70 LEU N N 122.950 0.158 1 290 68 71 PRO C C 176.758 0.000 1 291 68 71 PRO CA C 66.013 0.037 1 292 68 71 PRO CB C 32.102 0.062 1 293 68 71 PRO CG C 28.791 0.056 1 294 68 71 PRO CD C 49.278 0.087 1 295 68 71 PRO N N 134.005 0.052 1 296 69 72 LEU CA C 57.215 0.150 1 297 69 72 LEU CB C 40.547 0.000 1 298 69 72 LEU N N 111.401 0.223 1 299 70 73 LEU C C 179.258 0.017 1 300 70 73 LEU CA C 57.240 0.000 1 301 70 73 LEU CB C 42.426 0.015 1 302 70 73 LEU N N 121.229 0.000 1 303 71 74 CYS C C 178.150 0.050 1 304 71 74 CYS CA C 65.349 0.103 1 305 71 74 CYS CB C 26.636 0.029 1 306 71 74 CYS N N 118.012 0.000 1 307 72 75 GLU C C 178.608 0.015 1 308 72 75 GLU CA C 59.391 0.032 1 309 72 75 GLU N N 119.327 0.070 1 310 73 76 ASP C C 177.957 0.113 1 311 73 76 ASP CA C 57.301 0.103 1 312 73 76 ASP CB C 41.202 0.119 1 313 73 76 ASP N N 118.056 0.178 1 314 74 77 LYS C C 175.533 0.000 1 315 74 77 LYS CA C 54.244 0.086 1 316 74 77 LYS CB C 32.072 0.050 1 317 74 77 LYS N N 114.883 0.098 1 318 75 78 ASN C C 173.875 0.081 1 319 75 78 ASN CA C 54.569 0.072 1 320 75 78 ASN CB C 37.323 0.156 1 321 75 78 ASN N N 116.386 0.124 1 322 76 79 VAL C C 172.291 0.068 1 323 76 79 VAL CA C 59.013 0.090 1 324 76 79 VAL CB C 35.610 0.122 1 325 76 79 VAL CG1 C 22.403 0.076 2 326 76 79 VAL CG2 C 19.788 0.047 2 327 76 79 VAL N N 123.296 0.138 1 328 77 80 PRO C C 173.751 0.073 1 329 77 80 PRO CA C 62.393 0.169 1 330 77 80 PRO CB C 32.281 0.088 1 331 77 80 PRO CG C 27.646 0.062 1 332 77 80 PRO CD C 50.123 0.068 1 333 77 80 PRO N N 139.373 0.317 1 334 78 81 TYR C C 171.941 0.001 1 335 78 81 TYR CA C 54.346 0.000 1 336 78 81 TYR N N 114.016 0.008 1 337 79 82 VAL C C 175.600 0.104 1 338 79 82 VAL CA C 60.372 0.158 1 339 79 82 VAL CB C 35.024 0.044 1 340 79 82 VAL CG1 C 21.882 0.030 2 341 79 82 VAL CG2 C 20.090 0.069 2 342 79 82 VAL N N 111.596 0.168 1 343 80 83 PHE CA C 56.035 0.104 1 344 80 83 PHE CB C 40.452 0.094 1 345 80 83 PHE N N 121.246 0.000 1 346 81 84 VAL C C 174.882 0.061 1 347 81 84 VAL CA C 57.465 0.062 1 348 81 84 VAL CB C 30.730 0.081 1 349 81 84 VAL CG1 C 18.749 0.047 2 350 81 84 VAL CG2 C 22.367 0.060 2 351 81 84 VAL N N 114.128 0.286 1 352 82 85 PRO C C 176.924 0.056 1 353 82 85 PRO CA C 66.278 0.070 1 354 82 85 PRO CB C 33.344 0.041 1 355 82 85 PRO CG C 27.829 0.075 1 356 82 85 PRO CD C 51.714 0.043 1 357 82 85 PRO N N 133.530 0.121 1 358 83 86 SER C C 176.336 0.085 1 359 83 86 SER CA C 54.595 0.100 1 360 83 86 SER CB C 64.643 0.108 1 361 83 86 SER N N 106.960 0.141 1 362 84 87 ARG C C 178.837 0.093 1 363 84 87 ARG CA C 57.505 0.111 1 364 84 87 ARG CB C 28.752 0.096 1 365 84 87 ARG CG C 27.541 0.022 1 366 84 87 ARG CD C 43.214 0.087 1 367 84 87 ARG CZ C 159.624 0.000 1 368 84 87 ARG N N 133.861 0.157 1 369 84 87 ARG NE N 84.807 0.000 1 370 85 88 VAL C C 178.445 0.157 1 371 85 88 VAL CA C 66.990 0.090 1 372 85 88 VAL CB C 31.796 0.067 1 373 85 88 VAL CG1 C 20.368 0.020 2 374 85 88 VAL CG2 C 23.463 0.093 2 375 85 88 VAL N N 126.680 0.125 1 376 86 89 ALA C C 181.268 0.126 1 377 86 89 ALA CA C 54.525 0.116 1 378 86 89 ALA CB C 18.620 0.154 1 379 86 89 ALA N N 124.294 0.183 1 380 87 90 LEU C C 178.956 0.054 1 381 87 90 LEU CA C 57.738 0.064 1 382 87 90 LEU CB C 40.634 0.073 1 383 87 90 LEU CG C 27.367 0.117 1 384 87 90 LEU CD1 C 24.484 0.014 2 385 87 90 LEU CD2 C 23.020 0.039 2 386 87 90 LEU N N 119.711 0.000 1 387 88 91 GLY C C 174.929 0.114 1 388 88 91 GLY CA C 48.406 0.098 1 389 88 91 GLY N N 108.021 0.150 1 390 89 92 ARG C C 181.348 0.055 1 391 89 92 ARG CA C 59.082 0.096 1 392 89 92 ARG N N 120.142 0.135 1 393 90 93 ALA C C 177.805 0.099 1 394 90 93 ALA CA C 55.101 0.031 1 395 90 93 ALA CB C 19.447 0.040 1 396 90 93 ALA N N 123.938 0.087 1 397 91 94 CYS C C 174.134 0.068 1 398 91 94 CYS CA C 60.386 0.084 1 399 91 94 CYS CB C 27.720 0.118 1 400 91 94 CYS N N 111.566 0.129 1 401 92 95 GLY C C 174.828 0.173 1 402 92 95 GLY CA C 45.693 0.051 1 403 92 95 GLY N N 107.131 0.082 1 404 93 96 VAL CA C 58.686 0.124 1 405 93 96 VAL CB C 34.840 0.064 1 406 93 96 VAL CG1 C 22.659 0.040 2 407 93 96 VAL CG2 C 19.360 0.058 2 408 93 96 VAL N N 111.442 0.215 1 409 94 97 SER CA C 57.294 0.112 1 410 94 97 SER CB C 62.872 0.095 1 411 95 98 ARG C C 172.315 0.000 1 412 95 98 ARG CA C 52.963 0.105 1 413 95 98 ARG CB C 30.078 0.127 1 414 95 98 ARG CG C 27.178 0.000 1 415 95 98 ARG CD C 43.178 0.015 1 416 96 99 PRO C C 175.916 0.000 1 417 96 99 PRO CA C 62.339 0.099 1 418 96 99 PRO CG C 27.440 0.023 1 419 96 99 PRO CD C 49.612 0.090 1 420 96 99 PRO N N 131.330 0.045 1 421 97 100 VAL C C 174.655 0.113 1 422 97 100 VAL CA C 60.936 0.078 1 423 97 100 VAL CB C 36.593 0.079 1 424 97 100 VAL CG1 C 23.471 0.030 2 425 97 100 VAL CG2 C 22.252 0.064 2 426 97 100 VAL N N 122.435 0.073 1 427 98 101 ILE C C 174.883 0.173 1 428 98 101 ILE CA C 61.203 0.082 1 429 98 101 ILE CB C 38.768 0.045 1 430 98 101 ILE CG1 C 25.885 0.071 1 431 98 101 ILE CG2 C 19.031 0.079 1 432 98 101 ILE CD1 C 15.158 0.102 1 433 98 101 ILE N N 114.930 0.128 1 434 99 102 ALA CA C 50.758 0.060 1 435 99 102 ALA CB C 20.991 0.002 1 436 99 102 ALA N N 119.845 0.176 1 437 100 103 ALA C C 174.387 0.112 1 438 100 103 ALA CA C 50.363 0.094 1 439 100 103 ALA CB C 22.684 0.043 1 440 100 103 ALA N N 122.726 0.002 1 441 101 104 SER C C 174.634 0.125 1 442 101 104 SER CA C 53.635 0.078 1 443 101 104 SER CB C 65.693 0.049 1 444 101 104 SER N N 113.048 0.036 1 445 102 105 ILE C C 176.288 0.012 1 446 102 105 ILE CA C 60.909 0.133 1 447 102 105 ILE CB C 38.491 0.047 1 448 102 105 ILE CG1 C 27.112 0.000 1 449 102 105 ILE N N 129.131 0.247 1 450 103 106 THR C C 174.808 0.192 1 451 103 106 THR CA C 59.999 0.102 1 452 103 106 THR CB C 70.449 0.122 1 453 103 106 THR CG2 C 22.120 0.119 1 454 103 106 THR N N 118.819 0.000 1 455 104 107 THR C C 176.341 0.044 1 456 104 107 THR CA C 62.423 0.100 1 457 104 107 THR CB C 70.163 0.084 1 458 104 107 THR CG2 C 21.516 0.100 1 459 109 112 ALA CA C 53.474 0.011 1 460 109 112 ALA CB C 18.603 0.067 1 461 110 113 ILE C C 175.700 0.029 1 462 110 113 ILE CA C 60.845 0.108 1 463 110 113 ILE CB C 38.257 0.004 1 464 110 113 ILE CG1 C 27.581 0.078 1 465 110 113 ILE CG2 C 16.879 0.156 1 466 110 113 ILE CD1 C 14.576 0.050 1 467 111 114 LYS C C 177.521 0.000 1 468 112 115 THR C C 176.866 0.030 1 469 112 115 THR CA C 66.195 0.049 1 470 112 115 THR CB C 68.630 0.085 1 471 112 115 THR CG2 C 22.222 0.156 1 472 112 115 THR N N 111.400 0.000 1 473 114 117 ILE C C 177.364 0.000 1 474 114 117 ILE CA C 66.100 0.169 1 475 114 117 ILE CB C 37.519 0.063 1 476 114 117 ILE N N 120.812 0.000 1 477 115 118 TYR C C 178.199 0.000 1 478 115 118 TYR CA C 59.686 0.112 1 479 115 118 TYR N N 118.840 0.102 1 480 116 119 ALA C C 181.705 0.000 1 481 116 119 ALA CA C 54.385 0.074 1 482 116 119 ALA CB C 18.433 0.106 1 483 116 119 ALA N N 118.686 0.079 1 484 117 120 VAL C C 178.033 0.000 1 485 118 121 LYS CA C 61.112 0.083 1 486 118 121 LYS CB C 32.192 0.065 1 487 118 121 LYS CG C 25.160 0.000 1 488 118 121 LYS N N 120.754 0.039 1 489 120 123 LYS C C 179.822 0.120 1 490 120 123 LYS CA C 59.003 0.141 1 491 120 123 LYS CB C 32.915 0.068 1 492 120 123 LYS CG C 25.586 0.098 1 493 120 123 LYS N N 119.595 0.139 1 494 121 124 ILE CA C 65.240 0.068 1 495 121 124 ILE CB C 37.291 0.123 1 496 121 124 ILE CG1 C 30.361 0.079 1 497 121 124 ILE CD1 C 15.576 0.069 1 498 121 124 ILE N N 122.606 0.045 1 499 122 125 GLU C C 178.756 0.078 1 500 123 126 THR C C 175.883 0.074 1 501 123 126 THR CA C 65.269 0.105 1 502 123 126 THR CB C 69.084 0.000 1 503 123 126 THR N N 110.338 0.284 1 504 124 127 LEU C C 177.979 0.019 1 505 124 127 LEU CA C 55.780 0.095 1 506 124 127 LEU CB C 41.303 0.151 1 507 124 127 LEU N N 119.765 0.208 1 508 125 128 LEU C C 176.766 0.230 1 509 125 128 LEU CA C 54.521 0.114 1 510 125 128 LEU CB C 42.822 0.000 1 511 125 128 LEU N N 118.676 0.158 1 512 126 129 ILE CA C 63.059 0.183 1 513 126 129 ILE CB C 39.353 0.036 1 514 126 129 ILE CG1 C 26.520 0.000 1 515 126 129 ILE CG2 C 18.149 0.154 1 516 126 129 ILE N N 121.296 0.087 1 stop_ save_