data_19232 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of a two-domain RNA-binding fragment of Nrd1 ; _BMRB_accession_number 19232 _BMRB_flat_file_name bmr19232.str _Entry_type original _Submission_date 2013-05-08 _Accession_date 2013-05-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The structure was solved using ILV-protonated sample on a highly deuterated background' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bacikova Veronika . . 2 Pasulka Josef . . 3 Kubicek Karel . . 4 Stefl Richard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 217 "13C chemical shifts" 71 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-12 original author . stop_ _Original_release_date 2014-05-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and semi-sequence-specific RNA binding of Nrd1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bacikova Veronika . . 2 Pasulka Josef . . 3 Kubicek Karel . . 4 Stefl Richard . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'two-domain RNA-binding fragment of Nrd1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'two-domain RNA-binding fragment of Nrd1' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 20597.416 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 185 _Mol_residue_sequence ; PDELNVSNNPHYRPKPVSYD STLPPDHIKVYSRTLFIGGV PLNMKEWDLANVLKPFAEVQ SVILNNSRKHAFVKVYSRHE AENVLQNFNKDGALPLRTRW GVGFGPRDCCDYQHGYSIIP MHRLTDADKKWSVSAQWGGT SGQPLVTGIVFEEPDIIVGE GVSSKAISQKMPTDSGRNGP RSGKP ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 ASP 3 GLU 4 LEU 5 ASN 6 VAL 7 SER 8 ASN 9 ASN 10 PRO 11 HIS 12 TYR 13 ARG 14 PRO 15 LYS 16 PRO 17 VAL 18 SER 19 TYR 20 ASP 21 SER 22 THR 23 LEU 24 PRO 25 PRO 26 ASP 27 HIS 28 ILE 29 LYS 30 VAL 31 TYR 32 SER 33 ARG 34 THR 35 LEU 36 PHE 37 ILE 38 GLY 39 GLY 40 VAL 41 PRO 42 LEU 43 ASN 44 MET 45 LYS 46 GLU 47 TRP 48 ASP 49 LEU 50 ALA 51 ASN 52 VAL 53 LEU 54 LYS 55 PRO 56 PHE 57 ALA 58 GLU 59 VAL 60 GLN 61 SER 62 VAL 63 ILE 64 LEU 65 ASN 66 ASN 67 SER 68 ARG 69 LYS 70 HIS 71 ALA 72 PHE 73 VAL 74 LYS 75 VAL 76 TYR 77 SER 78 ARG 79 HIS 80 GLU 81 ALA 82 GLU 83 ASN 84 VAL 85 LEU 86 GLN 87 ASN 88 PHE 89 ASN 90 LYS 91 ASP 92 GLY 93 ALA 94 LEU 95 PRO 96 LEU 97 ARG 98 THR 99 ARG 100 TRP 101 GLY 102 VAL 103 GLY 104 PHE 105 GLY 106 PRO 107 ARG 108 ASP 109 CYS 110 CYS 111 ASP 112 TYR 113 GLN 114 HIS 115 GLY 116 TYR 117 SER 118 ILE 119 ILE 120 PRO 121 MET 122 HIS 123 ARG 124 LEU 125 THR 126 ASP 127 ALA 128 ASP 129 LYS 130 LYS 131 TRP 132 SER 133 VAL 134 SER 135 ALA 136 GLN 137 TRP 138 GLY 139 GLY 140 THR 141 SER 142 GLY 143 GLN 144 PRO 145 LEU 146 VAL 147 THR 148 GLY 149 ILE 150 VAL 151 PHE 152 GLU 153 GLU 154 PRO 155 ASP 156 ILE 157 ILE 158 VAL 159 GLY 160 GLU 161 GLY 162 VAL 163 SER 164 SER 165 LYS 166 ALA 167 ILE 168 SER 169 GLN 170 LYS 171 MET 172 PRO 173 THR 174 ASP 175 SER 176 GLY 177 ARG 178 ASN 179 GLY 180 PRO 181 ARG 182 SER 183 GLY 184 LYS 185 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M88 "Nmr Structure Of A Two-domain Rna-binding Fragment Of Nrd1" 100.00 194 100.00 100.00 1.60e-133 DBJ GAA25857 "K7_Nrd1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 575 100.00 100.00 5.73e-132 EMBL CAA65493 "NRD1 [Saccharomyces cerevisiae]" 100.00 575 100.00 100.00 5.73e-132 EMBL CAA96158 "NRD1 [Saccharomyces cerevisiae]" 100.00 575 100.00 100.00 5.73e-132 EMBL CAY82359 "Nrd1p [Saccharomyces cerevisiae EC1118]" 100.00 575 100.00 100.00 5.73e-132 GB AAC49568 "Nrd1p [Saccharomyces cerevisiae]" 100.00 575 100.00 100.00 5.73e-132 GB AHY76857 "Nrd1p [Saccharomyces cerevisiae YJM993]" 100.00 575 100.00 100.00 5.73e-132 GB AJP41095 "Nrd1p [Saccharomyces cerevisiae YJM1078]" 100.00 575 100.00 100.00 4.42e-132 GB AJT01532 "Nrd1p [Saccharomyces cerevisiae YJM189]" 100.00 575 100.00 100.00 5.73e-132 GB AJT01902 "Nrd1p [Saccharomyces cerevisiae YJM193]" 100.00 575 100.00 100.00 4.47e-132 REF NP_014148 "Nrd1 complex RNA-binding subunit [Saccharomyces cerevisiae S288c]" 100.00 575 100.00 100.00 5.73e-132 SP P53617 "RecName: Full=Protein NRD1" 100.00 575 100.00 100.00 5.73e-132 TPG DAA10308 "TPA: Nrd1 complex RNA-binding subunit [Saccharomyces cerevisiae S288c]" 100.00 575 100.00 100.00 5.73e-132 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 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 'recombinant technology' . Escherichia coli . pET22b 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 $entity 0.4 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.4 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'selectively protonated I, L, V amino acids' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.4 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'NMR spectra analysis' 'peak picking' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'quality validation' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'quality validation' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler 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 Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task visualization stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_4D_HCCH_methyl_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH methyl NOESY' _Sample_label $sample_3 save_ save_3D_HCCCONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH' _Sample_label $sample_3 save_ save_3D_CCH_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8 . 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 TMS C 13 'methyl carbons' ppm 0 internal direct . . . 1.0 TMS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 TMS N 15 nitrogen ppm 0 internal direct . . . 1.0 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-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D HCACO' '4D HCCH methyl NOESY' '3D HCCCONH' '3D CCH TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'two-domain RNA-binding fragment of Nrd1' _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 17 17 VAL HG1 H 0.764 0.020 2 2 17 17 VAL HG2 H 0.885 0.020 2 3 17 17 VAL CG1 C 18.120 0.300 1 4 17 17 VAL CG2 C 18.950 0.300 1 5 18 18 SER H H 8.786 0.020 1 6 18 18 SER N N 122.200 0.300 1 7 19 19 TYR H H 8.135 0.020 1 8 19 19 TYR N N 115.700 0.300 1 9 20 20 ASP H H 9.595 0.020 1 10 20 20 ASP N N 126.400 0.300 1 11 22 22 THR H H 8.875 0.020 1 12 22 22 THR N N 113.200 0.300 1 13 23 23 LEU H H 6.765 0.020 1 14 23 23 LEU HG H 1.530 0.020 1 15 23 23 LEU HD1 H 0.554 0.020 2 16 23 23 LEU HD2 H 0.640 0.020 2 17 23 23 LEU CG C 23.350 0.300 1 18 23 23 LEU CD1 C 20.000 0.300 1 19 23 23 LEU CD2 C 23.000 0.300 1 20 23 23 LEU N N 122.800 0.300 1 21 26 26 ASP H H 9.395 0.020 1 22 26 26 ASP N N 123.500 0.300 1 23 27 27 HIS H H 7.965 0.020 1 24 27 27 HIS N N 116.900 0.300 1 25 28 28 ILE H H 8.115 0.020 1 26 28 28 ILE HG12 H 0.425 0.020 1 27 28 28 ILE HG13 H 0.425 0.020 1 28 28 28 ILE HD1 H 0.665 0.020 1 29 28 28 ILE CG1 C 23.685 0.300 1 30 28 28 ILE CD1 C 10.735 0.300 1 31 28 28 ILE N N 113.200 0.300 1 32 29 29 LYS H H 8.610 0.020 1 33 29 29 LYS N N 123.200 0.300 1 34 30 30 VAL H H 8.130 0.020 1 35 30 30 VAL HG1 H 0.420 0.020 2 36 30 30 VAL HG2 H -0.002 0.300 2 37 30 30 VAL CG1 C 17.460 0.300 1 38 30 30 VAL CG2 C 17.660 0.300 1 39 30 30 VAL N N 122.300 0.300 1 40 31 31 TYR H H 8.520 0.020 1 41 31 31 TYR N N 124.000 0.300 1 42 32 32 SER H H 7.295 0.020 1 43 32 32 SER N N 117.600 0.300 1 44 33 33 ARG H H 9.485 0.020 1 45 33 33 ARG N N 125.000 0.300 1 46 34 34 THR H H 9.235 0.020 1 47 34 34 THR N N 119.400 0.300 1 48 35 35 LEU H H 9.510 0.020 1 49 35 35 LEU HG H 1.370 0.020 1 50 35 35 LEU HD1 H 0.315 0.020 2 51 35 35 LEU HD2 H 0.435 0.020 2 52 35 35 LEU CG C 23.420 0.300 1 53 35 35 LEU CD1 C 20.350 0.300 1 54 35 35 LEU CD2 C 21.450 0.300 1 55 35 35 LEU N N 126.200 0.300 1 56 36 36 PHE H H 8.820 0.020 1 57 36 36 PHE N N 124.000 0.300 1 58 37 37 ILE H H 8.260 0.020 1 59 37 37 ILE HG12 H 0.900 0.020 1 60 37 37 ILE HG13 H 0.900 0.020 1 61 37 37 ILE HD1 H 0.370 0.020 1 62 37 37 ILE CG1 C 22.910 0.300 1 63 37 37 ILE CD1 C 9.550 0.300 1 64 37 37 ILE N N 127.200 0.300 1 65 38 38 GLY H H 8.670 0.020 1 66 38 38 GLY N N 112.400 0.300 1 67 39 39 GLY H H 8.360 0.020 1 68 39 39 GLY N N 108.300 0.300 1 69 40 40 VAL H H 7.380 0.020 1 70 40 40 VAL HB H 1.225 0.020 1 71 40 40 VAL HG1 H 0.363 0.020 2 72 40 40 VAL HG2 H 0.714 0.020 2 73 40 40 VAL CG1 C 18.160 0.300 1 74 40 40 VAL CG2 C 17.770 0.300 1 75 40 40 VAL N N 121.200 0.300 1 76 42 42 LEU H H 8.225 0.020 1 77 42 42 LEU HG H 1.545 0.020 1 78 42 42 LEU HD1 H 0.780 0.020 2 79 42 42 LEU HD2 H 0.802 0.020 2 80 42 42 LEU CG C 23.620 0.300 1 81 42 42 LEU CD1 C 20.610 0.300 1 82 42 42 LEU CD2 C 21.150 0.300 1 83 42 42 LEU N N 120.800 0.300 1 84 43 43 ASN H H 7.980 0.020 1 85 43 43 ASN N N 112.300 0.300 1 86 44 44 MET H H 7.470 0.020 1 87 44 44 MET N N 122.000 0.300 1 88 45 45 LYS H H 8.945 0.020 1 89 45 45 LYS N N 124.100 0.300 1 90 46 46 GLU H H 9.985 0.020 1 91 46 46 GLU N N 122.400 0.300 1 92 47 47 TRP H H 7.840 0.020 1 93 47 47 TRP HE1 H 10.100 0.300 1 94 47 47 TRP N N 115.200 0.300 1 95 47 47 TRP NE1 N 131.000 0.300 1 96 48 48 ASP H H 6.700 0.020 1 97 48 48 ASP N N 118.900 0.300 1 98 49 49 LEU H H 7.555 0.020 1 99 49 49 LEU HG H 1.245 0.020 1 100 49 49 LEU HD1 H 0.485 0.020 2 101 49 49 LEU HD2 H 0.435 0.020 2 102 49 49 LEU CG C 23.700 0.300 1 103 49 49 LEU CD1 C 21.170 0.300 1 104 49 49 LEU CD2 C 21.530 0.300 1 105 49 49 LEU N N 120.300 0.300 1 106 50 50 ALA H H 7.705 0.020 1 107 50 50 ALA N N 118.800 0.300 1 108 51 51 ASN H H 7.805 0.020 1 109 51 51 ASN N N 115.900 0.300 1 110 52 52 VAL H H 7.855 0.020 1 111 52 52 VAL HB H 2.260 0.020 1 112 52 52 VAL HG1 H 0.960 0.020 2 113 52 52 VAL HG2 H 1.003 0.020 2 114 52 52 VAL CG1 C 18.100 0.300 1 115 52 52 VAL CG2 C 17.700 0.300 1 116 52 52 VAL N N 116.000 0.300 1 117 53 53 LEU H H 6.925 0.020 1 118 53 53 LEU HG H 1.170 0.020 1 119 53 53 LEU HD1 H -0.422 0.300 2 120 53 53 LEU HD2 H 0.145 0.020 2 121 53 53 LEU CG C 23.200 0.300 1 122 53 53 LEU CD1 C 18.280 0.300 1 123 53 53 LEU CD2 C 22.310 0.300 1 124 53 53 LEU N N 116.700 0.300 1 125 54 54 LYS H H 7.120 0.020 1 126 54 54 LYS N N 122.400 0.300 1 127 56 56 PHE H H 8.285 0.020 1 128 56 56 PHE N N 113.000 0.300 1 129 57 57 ALA H H 8.155 0.020 1 130 57 57 ALA N N 119.300 0.300 1 131 58 58 GLU H H 8.130 0.020 1 132 58 58 GLU N N 119.300 0.300 1 133 59 59 VAL H H 7.800 0.020 1 134 59 59 VAL HB H 1.645 0.020 1 135 59 59 VAL HG1 H 0.565 0.020 2 136 59 59 VAL HG2 H 0.480 0.020 2 137 59 59 VAL CG1 C 19.440 0.300 1 138 59 59 VAL CG2 C 19.010 0.300 1 139 59 59 VAL N N 124.200 0.300 1 140 60 60 GLN H H 8.720 0.020 1 141 60 60 GLN N N 130.300 0.300 1 142 61 61 SER H H 7.560 0.020 1 143 61 61 SER N N 111.000 0.300 1 144 62 62 VAL H H 8.310 0.020 1 145 62 62 VAL HB H 1.730 0.020 1 146 62 62 VAL HG1 H 0.635 0.020 2 147 62 62 VAL HG2 H 0.670 0.020 2 148 62 62 VAL CG1 C 18.500 0.300 1 149 62 62 VAL CG2 C 18.270 0.300 1 150 62 62 VAL N N 121.900 0.300 1 151 63 63 ILE H H 8.735 0.020 1 152 63 63 ILE HG12 H 0.985 0.020 1 153 63 63 ILE HG13 H 0.985 0.020 1 154 63 63 ILE HD1 H 0.705 0.020 1 155 63 63 ILE CG1 C 22.990 0.300 1 156 63 63 ILE CD1 C 9.470 0.300 1 157 63 63 ILE N N 127.700 0.300 1 158 64 64 LEU H H 9.160 0.020 1 159 64 64 LEU HG H 1.210 0.020 1 160 64 64 LEU HD1 H 0.620 0.020 2 161 64 64 LEU HD2 H 0.545 0.020 2 162 64 64 LEU CG C 24.070 0.300 1 163 64 64 LEU CD1 C 22.120 0.300 1 164 64 64 LEU CD2 C 20.560 0.300 1 165 64 64 LEU N N 130.400 0.300 1 166 69 69 LYS H H 7.665 0.020 1 167 69 69 LYS N N 116.400 0.300 1 168 70 70 HIS H H 7.510 0.020 1 169 70 70 HIS N N 113.800 0.300 1 170 71 71 ALA H H 8.745 0.020 1 171 71 71 ALA N N 120.500 0.300 1 172 72 72 PHE H H 8.685 0.020 1 173 72 72 PHE N N 118.100 0.300 1 174 73 73 VAL H H 9.425 0.020 1 175 73 73 VAL HB H 1.650 0.020 1 176 73 73 VAL HG1 H 0.560 0.020 2 177 73 73 VAL HG2 H 0.550 0.020 2 178 73 73 VAL CG1 C 18.400 0.300 1 179 73 73 VAL CG2 C 18.200 0.300 1 180 73 73 VAL N N 125.900 0.300 1 181 74 74 LYS H H 8.725 0.020 1 182 74 74 LYS N N 129.700 0.300 1 183 75 75 VAL H H 8.385 0.020 1 184 75 75 VAL HB H 2.170 0.020 1 185 75 75 VAL HG1 H 0.495 0.020 2 186 75 75 VAL HG2 H 0.825 0.020 2 187 75 75 VAL CG1 C 18.640 0.300 1 188 75 75 VAL CG2 C 15.850 0.300 1 189 75 75 VAL N N 118.800 0.300 1 190 76 76 TYR H H 6.995 0.020 1 191 76 76 TYR N N 114.800 0.300 1 192 77 77 SER H H 7.150 0.020 1 193 77 77 SER N N 107.200 0.300 1 194 78 78 ARG H H 9.225 0.020 1 195 78 78 ARG N N 124.900 0.300 1 196 79 79 HIS H H 9.105 0.020 1 197 79 79 HIS N N 119.900 0.300 1 198 80 80 GLU H H 7.690 0.020 1 199 80 80 GLU N N 118.200 0.300 1 200 81 81 ALA H H 7.695 0.020 1 201 81 81 ALA N N 123.500 0.300 1 202 82 82 GLU H H 8.450 0.020 1 203 82 82 GLU N N 116.400 0.300 1 204 83 83 ASN H H 7.835 0.020 1 205 83 83 ASN N N 118.500 0.300 1 206 84 84 VAL H H 7.785 0.020 1 207 84 84 VAL HB H 2.025 0.020 1 208 84 84 VAL HG1 H 0.370 0.020 2 209 84 84 VAL HG2 H 0.760 0.020 2 210 84 84 VAL CG1 C 18.810 0.300 1 211 84 84 VAL CG2 C 20.540 0.300 1 212 84 84 VAL N N 118.300 0.300 1 213 85 85 LEU H H 7.590 0.020 1 214 85 85 LEU HG H 0.905 0.020 1 215 85 85 LEU HD1 H 0.095 0.020 2 216 85 85 LEU HD2 H -0.395 0.300 2 217 85 85 LEU CG C 22.900 0.300 1 218 85 85 LEU CD1 C 20.110 0.300 1 219 85 85 LEU CD2 C 20.380 0.300 1 220 85 85 LEU N N 119.400 0.300 1 221 86 86 GLN H H 7.985 0.020 1 222 86 86 GLN N N 113.600 0.300 1 223 87 87 ASN H H 7.545 0.020 1 224 87 87 ASN N N 112.000 0.300 1 225 88 88 PHE H H 8.265 0.020 1 226 88 88 PHE N N 121.900 0.300 1 227 89 89 ASN H H 8.515 0.020 1 228 89 89 ASN N N 126.900 0.300 1 229 90 90 LYS H H 7.655 0.020 1 230 90 90 LYS N N 119.900 0.300 1 231 91 91 ASP H H 8.050 0.020 1 232 91 91 ASP N N 115.600 0.300 1 233 92 92 GLY H H 7.425 0.020 1 234 92 92 GLY N N 108.400 0.300 1 235 93 93 ALA H H 7.545 0.020 1 236 93 93 ALA N N 122.000 0.300 1 237 94 94 LEU H H 8.455 0.020 1 238 94 94 LEU HG H 1.475 0.020 1 239 94 94 LEU HD1 H 0.790 0.020 1 240 94 94 LEU CG C 23.370 0.300 1 241 94 94 LEU N N 115.600 0.300 1 242 96 96 LEU H H 5.775 0.020 1 243 96 96 LEU HG H 1.350 0.020 1 244 96 96 LEU HD1 H 0.775 0.020 2 245 96 96 LEU HD2 H 0.635 0.020 2 246 96 96 LEU CG C 24.240 0.300 1 247 96 96 LEU CD1 C 22.340 0.300 1 248 96 96 LEU CD2 C 20.280 0.300 1 249 96 96 LEU N N 115.700 0.300 1 250 97 97 ARG H H 8.290 0.020 1 251 97 97 ARG N N 123.300 0.300 1 252 98 98 THR H H 8.280 0.020 1 253 98 98 THR N N 120.000 0.300 1 254 99 99 ARG H H 9.005 0.020 1 255 99 99 ARG N N 122.300 0.300 1 256 100 100 TRP H H 8.325 0.020 1 257 100 100 TRP HE1 H 9.990 0.020 1 258 100 100 TRP N N 120.100 0.300 1 259 100 100 TRP NE1 N 129.400 0.300 1 260 101 101 GLY H H 8.940 0.020 1 261 101 101 GLY N N 107.300 0.300 1 262 102 102 VAL H H 8.130 0.020 1 263 102 102 VAL HB H 1.955 0.020 1 264 102 102 VAL HG1 H 0.855 0.020 2 265 102 102 VAL HG2 H 0.540 0.020 2 266 102 102 VAL CG1 C 19.350 0.300 1 267 102 102 VAL CG2 C 18.300 0.300 1 268 102 102 VAL N N 119.800 0.300 1 269 103 103 GLY H H 9.440 0.020 1 270 103 103 GLY N N 117.200 0.300 1 271 104 104 PHE H H 7.280 0.020 1 272 104 104 PHE N N 120.600 0.300 1 273 105 105 GLY H H 8.565 0.020 1 274 105 105 GLY N N 117.100 0.300 1 275 109 109 CYS H H 6.915 0.020 1 276 109 109 CYS N N 115.300 0.300 1 277 110 110 CYS H H 7.130 0.020 1 278 110 110 CYS N N 119.000 0.300 1 279 111 111 ASP H H 8.245 0.020 1 280 111 111 ASP N N 128.800 0.300 1 281 112 112 TYR H H 8.425 0.020 1 282 112 112 TYR N N 124.400 0.300 1 283 113 113 GLN H H 8.065 0.020 1 284 113 113 GLN N N 117.900 0.300 1 285 114 114 HIS H H 6.925 0.020 1 286 114 114 HIS N N 114.200 0.300 1 287 115 115 GLY H H 8.430 0.020 1 288 115 115 GLY N N 109.200 0.300 1 289 116 116 TYR H H 6.695 0.020 1 290 116 116 TYR N N 115.800 0.300 1 291 117 117 SER H H 8.745 0.020 1 292 117 117 SER N N 116.200 0.300 1 293 118 118 ILE H H 7.560 0.020 1 294 118 118 ILE N N 126.500 0.300 1 295 121 121 MET H H 8.885 0.020 1 296 121 121 MET N N 124.000 0.300 1 297 122 122 HIS H H 7.855 0.020 1 298 122 122 HIS N N 113.700 0.300 1 299 123 123 ARG H H 7.320 0.020 1 300 123 123 ARG N N 117.500 0.300 1 301 124 124 LEU H H 7.120 0.020 1 302 124 124 LEU HG H 1.500 0.020 1 303 124 124 LEU HD1 H 0.610 0.020 2 304 124 124 LEU HD2 H 0.782 0.020 2 305 124 124 LEU CG C 22.870 0.300 1 306 124 124 LEU CD1 C 19.610 0.300 1 307 124 124 LEU CD2 C 23.140 0.300 1 308 124 124 LEU N N 119.300 0.300 1 309 125 125 THR H H 9.485 0.020 1 310 125 125 THR N N 116.000 0.300 1 311 126 126 ASP H H 8.750 0.020 1 312 126 126 ASP N N 121.700 0.300 1 313 127 127 ALA H H 8.105 0.020 1 314 127 127 ALA N N 123.300 0.300 1 315 128 128 ASP H H 7.675 0.020 1 316 128 128 ASP N N 118.700 0.300 1 317 129 129 LYS H H 7.985 0.020 1 318 129 129 LYS N N 120.100 0.300 1 319 130 130 LYS H H 7.705 0.020 1 320 130 130 LYS N N 121.500 0.300 1 321 131 131 TRP H H 8.905 0.020 1 322 131 131 TRP HE1 H 10.090 0.300 1 323 131 131 TRP N N 122.200 0.300 1 324 131 131 TRP NE1 N 128.200 0.300 1 325 132 132 SER H H 7.880 0.020 1 326 132 132 SER N N 111.800 0.300 1 327 133 133 VAL H H 6.685 0.020 1 328 133 133 VAL HB H 1.755 0.020 1 329 133 133 VAL HG1 H 0.805 0.020 2 330 133 133 VAL HG2 H 0.615 0.020 2 331 133 133 VAL CG1 C 16.520 0.300 1 332 133 133 VAL CG2 C 17.720 0.300 1 333 133 133 VAL N N 110.900 0.300 1 334 134 134 SER H H 7.495 0.020 1 335 134 134 SER N N 112.900 0.300 1 336 135 135 ALA H H 7.735 0.020 1 337 135 135 ALA N N 125.800 0.300 1 338 136 136 GLN H H 8.825 0.020 1 339 136 136 GLN N N 118.500 0.300 1 340 137 137 TRP H H 8.385 0.020 1 341 137 137 TRP HE1 H 9.845 0.020 1 342 137 137 TRP N N 120.200 0.300 1 343 137 137 TRP NE1 N 128.900 0.300 1 344 138 138 GLY H H 8.400 0.020 1 345 138 138 GLY N N 107.300 0.300 1 346 139 139 GLY H H 8.400 0.020 1 347 139 139 GLY N N 101.600 0.300 1 348 140 140 THR H H 8.495 0.020 1 349 140 140 THR N N 107.900 0.300 1 350 141 141 SER H H 9.350 0.020 1 351 141 141 SER N N 120.200 0.300 1 352 142 142 GLY H H 7.880 0.020 1 353 142 142 GLY N N 105.800 0.300 1 354 143 143 GLN H H 7.350 0.020 1 355 143 143 GLN N N 123.100 0.300 1 356 145 145 LEU H H 8.130 0.020 1 357 145 145 LEU HG H 1.540 0.020 1 358 145 145 LEU HD1 H 0.680 0.020 2 359 145 145 LEU HD2 H 0.845 0.020 2 360 145 145 LEU CG C 23.320 0.300 1 361 145 145 LEU CD1 C 21.000 0.300 1 362 145 145 LEU CD2 C 22.250 0.300 1 363 145 145 LEU N N 118.500 0.300 1 364 146 146 VAL H H 6.550 0.020 1 365 146 146 VAL HB H 2.170 0.020 1 366 146 146 VAL HG1 H 0.795 0.020 2 367 146 146 VAL HG2 H 0.900 0.020 2 368 146 146 VAL CG1 C 17.950 0.300 1 369 146 146 VAL CG2 C 15.260 0.300 1 370 146 146 VAL N N 116.600 0.300 1 371 147 147 THR H H 8.355 0.020 1 372 147 147 THR N N 117.400 0.300 1 373 148 148 GLY H H 8.970 0.020 1 374 148 148 GLY N N 113.700 0.300 1 375 149 149 ILE H H 7.865 0.020 1 376 149 149 ILE HG12 H 1.100 0.020 1 377 149 149 ILE HG13 H 1.100 0.020 1 378 149 149 ILE HD1 H 0.770 0.020 1 379 149 149 ILE CG1 C 21.770 0.300 1 380 149 149 ILE CD1 C 11.790 0.300 1 381 149 149 ILE N N 121.700 0.300 1 382 150 150 VAL H H 8.120 0.020 1 383 150 150 VAL HB H 1.790 0.020 1 384 150 150 VAL HG1 H 0.715 0.020 2 385 150 150 VAL HG2 H 0.505 0.020 2 386 150 150 VAL CG1 C 17.770 0.300 1 387 150 150 VAL CG2 C 18.670 0.300 1 388 150 150 VAL N N 125.800 0.300 1 389 151 151 PHE H H 7.965 0.020 1 390 151 151 PHE N N 118.300 0.300 1 391 152 152 GLU H H 9.530 0.020 1 392 152 152 GLU N N 118.100 0.300 1 393 156 156 ILE HG12 H 0.776 0.020 1 394 156 156 ILE HG13 H 0.776 0.020 1 395 156 156 ILE HD1 H 0.723 0.020 1 396 156 156 ILE CG1 C 22.346 0.300 1 397 156 156 ILE CD1 C 10.456 0.300 1 398 157 157 ILE HG12 H 0.795 0.020 1 399 157 157 ILE HG13 H 0.795 0.020 1 400 157 157 ILE HD1 H 0.685 0.020 1 401 157 157 ILE CG1 C 22.880 0.300 1 402 157 157 ILE CD1 C 8.830 0.300 1 403 158 158 VAL H H 8.200 0.020 1 404 158 158 VAL HB H 1.915 0.020 1 405 158 158 VAL HG1 H 0.820 0.020 2 406 158 158 VAL HG2 H 0.805 0.020 2 407 158 158 VAL CG1 C 17.620 0.300 1 408 158 158 VAL CG2 C 17.020 0.300 1 409 158 158 VAL N N 126.000 0.300 1 410 159 159 GLY H H 8.440 0.020 1 411 159 159 GLY N N 113.000 0.300 1 412 160 160 GLU H H 8.270 0.020 1 413 160 160 GLU N N 120.700 0.300 1 414 162 162 VAL H H 7.960 0.020 1 415 162 162 VAL N N 120.000 0.300 1 stop_ save_