data_16567 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for the RNA recognition motif of Nab3 ; _BMRB_accession_number 16567 _BMRB_flat_file_name bmr16567.str _Entry_type original _Submission_date 2009-10-19 _Accession_date 2009-10-19 _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 Stefl Richard . . 2 Kubicek Karel . . 3 Pergoli Roberto . . 4 Hobor Fruzsina . . 5 Pasulka Josef . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 318 "13C chemical shifts" 201 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-04 original author . stop_ _Original_release_date 2010-05-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N chemical shift assignments for the RNA recognition motif of Nab3.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20309651 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pergoli Roberto . . 2 Kubicek Karel . . 3 Hobor Fruzsina . . 4 Pasulka Josef . . 5 Stefl Richard . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 119 _Page_last 121 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nab3 RRM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $RNA_binding_polypeptide 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_RNA_binding_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNA_binding_polypeptide _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MTEMHNIPPKSRLFIGNLPL KNVSKEDLFRIFSPYGHIMQ INIKNAFGFIQFDNPQSVRD AIECESQEMNFGKKLILEVS SSNARPQFDHGDHGTNLEHH HHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 MET 2 5 THR 3 6 GLU 4 7 MET 5 8 HIS 6 9 ASN 7 10 ILE 8 11 PRO 9 12 PRO 10 13 LYS 11 14 SER 12 15 ARG 13 16 LEU 14 17 PHE 15 18 ILE 16 19 GLY 17 20 ASN 18 21 LEU 19 22 PRO 20 23 LEU 21 24 LYS 22 25 ASN 23 26 VAL 24 27 SER 25 28 LYS 26 29 GLU 27 30 ASP 28 31 LEU 29 32 PHE 30 33 ARG 31 34 ILE 32 35 PHE 33 36 SER 34 37 PRO 35 38 TYR 36 39 GLY 37 40 HIS 38 41 ILE 39 42 MET 40 43 GLN 41 44 ILE 42 45 ASN 43 46 ILE 44 47 LYS 45 48 ASN 46 49 ALA 47 50 PHE 48 51 GLY 49 52 PHE 50 53 ILE 51 54 GLN 52 55 PHE 53 56 ASP 54 57 ASN 55 58 PRO 56 59 GLN 57 60 SER 58 61 VAL 59 62 ARG 60 63 ASP 61 64 ALA 62 65 ILE 63 66 GLU 64 67 CYS 65 68 GLU 66 69 SER 67 70 GLN 68 71 GLU 69 72 MET 70 73 ASN 71 74 PHE 72 75 GLY 73 76 LYS 74 77 LYS 75 78 LEU 76 79 ILE 77 80 LEU 78 81 GLU 79 82 VAL 80 83 SER 81 84 SER 82 85 SER 83 86 ASN 84 87 ALA 85 88 ARG 86 89 PRO 87 90 GLN 88 91 PHE 89 92 ASP 90 93 HIS 91 94 GLY 92 95 ASP 93 96 HIS 94 97 GLY 95 98 THR 96 99 ASN 97 100 LEU 98 101 GLU 99 102 HIS 100 103 HIS 101 104 HIS 102 105 HIS 103 106 HIS 104 107 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2KVI "Structure Of Nab3 Rrm" 92.31 96 100.00 100.00 2.25e-63 PDB 2L41 "Nab3 Rrm - Ucuu Complex" 74.04 77 100.00 100.00 1.86e-47 PDB 2XNQ "Structural Insights Into Cis Element Recognition Of Non- Polyadenylated Rnas By The Nab3-Rrm" 73.08 97 98.68 98.68 2.38e-44 PDB 2XNR "Structural Insights Into Cis Element Recognition Of Non- Polyadenylated Rnas By The Nab3-Rrm" 73.08 97 100.00 100.00 6.25e-46 DBJ BAA07154 "RNA binding protein [Saccharomyces cerevisiae]" 92.31 802 97.92 98.96 1.12e-57 DBJ GAA26786 "K7_Nab3p [Saccharomyces cerevisiae Kyokai no. 7]" 92.31 800 98.96 100.00 4.24e-59 EMBL CAA97903 "NAB3 [Saccharomyces cerevisiae]" 92.31 802 98.96 100.00 4.53e-59 EMBL CAY86769 "Nab3p [Saccharomyces cerevisiae EC1118]" 92.31 800 97.92 98.96 3.24e-58 GB AAA81910 "Nab3p [Saccharomyces cerevisiae]" 92.31 802 98.96 100.00 4.53e-59 GB AHY77991 "Nab3p [Saccharomyces cerevisiae YJM993]" 92.31 802 98.96 100.00 4.36e-59 GB AJP41959 "Nab3p [Saccharomyces cerevisiae YJM1078]" 92.31 801 98.96 100.00 4.79e-59 GB AJU23403 "Nab3p [Saccharomyces cerevisiae YJM1526]" 92.31 801 98.96 100.00 4.79e-59 GB AJU24091 "Nab3p [Saccharomyces cerevisiae YJM1549]" 92.31 801 98.96 100.00 4.79e-59 PRF 2201484A "dosage-dependent suppressor" 92.31 802 97.92 98.96 1.12e-57 REF NP_015134 "Nab3p [Saccharomyces cerevisiae S288c]" 92.31 802 98.96 100.00 4.53e-59 SP P38996 "RecName: Full=Nuclear polyadenylated RNA-binding protein 3" 92.31 802 98.96 100.00 4.53e-59 TPG DAA11244 "TPA: Nab3p [Saccharomyces cerevisiae S288c]" 92.31 802 98.96 100.00 4.53e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RNA_binding_polypeptide '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 $RNA_binding_polypeptide '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 $RNA_binding_polypeptide 3 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.3 . M pH 8 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 . indirect . . . 0.404808636 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 '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 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 12 9 PRO HA H 4.418 0.020 1 2 12 9 PRO HB2 H 2.393 0.020 2 3 12 9 PRO HB3 H 1.824 0.020 2 4 12 9 PRO HD2 H 3.830 0.020 2 5 12 9 PRO HD3 H 3.524 0.020 2 6 12 9 PRO HG2 H 2.073 0.020 2 7 12 9 PRO HG3 H 2.029 0.020 2 8 12 9 PRO CA C 61.116 0.400 1 9 12 9 PRO CB C 30.394 0.400 1 10 12 9 PRO CD C 48.806 0.400 1 11 12 9 PRO CG C 26.584 0.400 1 12 13 10 LYS H H 8.755 0.020 1 13 13 10 LYS HA H 4.074 0.020 1 14 13 10 LYS HB2 H 2.150 0.020 2 15 13 10 LYS HB3 H 1.914 0.020 2 16 13 10 LYS HD2 H 1.670 0.020 2 17 13 10 LYS HD3 H 1.670 0.020 2 18 13 10 LYS HE2 H 2.927 0.020 2 19 13 10 LYS HE3 H 2.927 0.020 2 20 13 10 LYS HG2 H 1.266 0.020 2 21 13 10 LYS HG3 H 1.266 0.020 2 22 13 10 LYS CA C 55.394 0.400 1 23 13 10 LYS CB C 26.110 0.400 1 24 13 10 LYS CD C 27.544 0.400 1 25 13 10 LYS CE C 40.445 0.400 1 26 13 10 LYS CG C 23.921 0.400 1 27 13 10 LYS N N 113.602 0.400 1 28 14 11 SER H H 7.546 0.020 1 29 14 11 SER HA H 4.492 0.020 1 30 14 11 SER HB2 H 3.556 0.020 2 31 14 11 SER HB3 H 3.363 0.020 2 32 14 11 SER CA C 57.400 0.400 1 33 14 11 SER CB C 61.400 0.400 1 34 14 11 SER N N 110.995 0.400 1 35 15 12 ARG H H 8.241 0.020 1 36 15 12 ARG HA H 5.214 0.020 1 37 15 12 ARG HB2 H 2.169 0.020 2 38 15 12 ARG HB3 H 1.728 0.020 2 39 15 12 ARG HG2 H 1.374 0.020 2 40 15 12 ARG HG3 H 1.262 0.020 2 41 15 12 ARG CA C 52.374 0.400 1 42 15 12 ARG CB C 31.521 0.400 1 43 15 12 ARG CG C 25.789 0.400 1 44 15 12 ARG N N 122.811 0.400 1 45 16 13 LEU H H 9.236 0.020 1 46 16 13 LEU HA H 4.616 0.020 1 47 16 13 LEU HB2 H 1.912 0.020 2 48 16 13 LEU HB3 H 1.387 0.020 2 49 16 13 LEU HD1 H 0.876 0.020 2 50 16 13 LEU HD2 H 0.249 0.020 2 51 16 13 LEU HG H 1.187 0.020 1 52 16 13 LEU CA C 51.814 0.400 1 53 16 13 LEU CB C 44.300 0.400 1 54 16 13 LEU CD1 C 23.386 0.400 1 55 16 13 LEU CD2 C 25.376 0.400 1 56 16 13 LEU CG C 24.114 0.400 1 57 16 13 LEU N N 129.927 0.400 1 58 17 14 PHE H H 9.398 0.020 1 59 17 14 PHE HA H 4.944 0.020 1 60 17 14 PHE HB2 H 2.766 0.020 2 61 17 14 PHE HB3 H 2.642 0.020 2 62 17 14 PHE HD1 H 6.677 0.020 1 63 17 14 PHE CA C 53.423 0.400 1 64 17 14 PHE CB C 39.438 0.400 1 65 17 14 PHE CD1 C 129.418 0.400 1 66 17 14 PHE N N 128.402 0.400 1 67 18 15 ILE H H 8.241 0.020 1 68 18 15 ILE HA H 4.748 0.020 1 69 18 15 ILE HB H 1.094 0.020 1 70 18 15 ILE HD1 H 0.455 0.020 1 71 18 15 ILE HG12 H 1.017 0.020 2 72 18 15 ILE HG13 H 0.516 0.020 2 73 18 15 ILE HG2 H 0.843 0.020 1 74 18 15 ILE CA C 56.286 0.400 1 75 18 15 ILE CB C 38.089 0.400 1 76 18 15 ILE CD1 C 13.681 0.400 1 77 18 15 ILE CG1 C 23.920 0.400 1 78 18 15 ILE CG2 C 17.515 0.400 1 79 18 15 ILE N N 125.909 0.400 1 80 22 19 PRO HA H 4.345 0.020 1 81 22 19 PRO HB2 H 2.347 0.020 2 82 22 19 PRO HB3 H 1.821 0.020 2 83 22 19 PRO HD2 H 3.374 0.020 2 84 22 19 PRO HD3 H 2.937 0.020 2 85 22 19 PRO HG2 H 1.959 0.020 2 86 22 19 PRO HG3 H 1.923 0.020 2 87 22 19 PRO CA C 60.337 0.400 1 88 22 19 PRO CB C 29.306 0.400 1 89 22 19 PRO CD C 47.648 0.400 1 90 22 19 PRO CG C 25.521 0.400 1 91 23 20 LEU H H 8.032 0.020 1 92 23 20 LEU HA H 3.878 0.020 1 93 23 20 LEU HB2 H 1.546 0.020 2 94 23 20 LEU HB3 H 1.488 0.020 2 95 23 20 LEU HD1 H 0.835 0.020 2 96 23 20 LEU HD2 H 0.658 0.020 2 97 23 20 LEU HG H 1.607 0.020 1 98 23 20 LEU CA C 53.908 0.400 1 99 23 20 LEU CB C 39.981 0.400 1 100 23 20 LEU CD1 C 23.095 0.400 1 101 23 20 LEU CD2 C 20.717 0.400 1 102 23 20 LEU CG C 25.715 0.400 1 103 23 20 LEU N N 118.376 0.400 1 104 24 21 LYS H H 7.436 0.020 1 105 24 21 LYS HA H 4.418 0.020 1 106 24 21 LYS HB2 H 1.715 0.020 2 107 24 21 LYS HB3 H 1.624 0.020 2 108 24 21 LYS HD2 H 1.633 0.020 2 109 24 21 LYS HD3 H 1.633 0.020 2 110 24 21 LYS HE2 H 2.927 0.020 2 111 24 21 LYS HE3 H 2.927 0.020 2 112 24 21 LYS HG2 H 1.255 0.020 2 113 24 21 LYS HG3 H 1.255 0.020 2 114 24 21 LYS CA C 52.501 0.400 1 115 24 21 LYS CB C 32.121 0.400 1 116 24 21 LYS CD C 27.498 0.400 1 117 24 21 LYS CE C 39.747 0.400 1 118 24 21 LYS CG C 22.793 0.400 1 119 24 21 LYS N N 115.269 0.400 1 120 25 22 ASN CA C 51.700 0.400 1 121 25 22 ASN CB C 34.900 0.400 1 122 26 23 VAL H H 7.530 0.020 1 123 26 23 VAL HA H 4.241 0.020 1 124 26 23 VAL HB H 1.585 0.020 1 125 26 23 VAL HG1 H 0.532 0.020 2 126 26 23 VAL HG2 H 0.314 0.020 2 127 26 23 VAL CA C 59.779 0.400 1 128 26 23 VAL CB C 31.490 0.400 1 129 26 23 VAL CG1 C 18.776 0.400 1 130 26 23 VAL CG2 C 18.922 0.400 1 131 26 23 VAL N N 117.252 0.400 1 132 27 24 SER H H 9.079 0.020 1 133 27 24 SER HA H 4.890 0.020 1 134 27 24 SER HB2 H 4.296 0.020 2 135 27 24 SER HB3 H 3.883 0.020 2 136 27 24 SER CA C 53.908 0.400 1 137 27 24 SER CB C 65.408 0.400 1 138 27 24 SER N N 123.311 0.400 1 139 28 25 LYS CA C 58.500 0.400 1 140 28 25 LYS CB C 29.500 0.400 1 141 29 26 GLU H H 8.630 0.020 1 142 29 26 GLU HA H 3.756 0.020 1 143 29 26 GLU HB2 H 1.915 0.020 2 144 29 26 GLU HB3 H 1.915 0.020 2 145 29 26 GLU HG2 H 3.152 0.020 2 146 29 26 GLU HG3 H 3.152 0.020 2 147 29 26 GLU CA C 57.693 0.400 1 148 29 26 GLU CB C 26.201 0.400 1 149 29 26 GLU CG C 40.806 0.400 1 150 29 26 GLU N N 118.751 0.400 1 151 30 27 ASP H H 7.902 0.020 1 152 30 27 ASP HA H 4.500 0.020 1 153 30 27 ASP HB2 H 3.222 0.020 2 154 30 27 ASP HB3 H 2.836 0.020 2 155 30 27 ASP CA C 55.218 0.400 1 156 30 27 ASP CB C 40.079 0.400 1 157 30 27 ASP N N 120.341 0.400 1 158 31 28 LEU H H 7.403 0.020 1 159 31 28 LEU HA H 4.334 0.020 1 160 31 28 LEU HB2 H 2.133 0.020 2 161 31 28 LEU HB3 H 1.466 0.020 2 162 31 28 LEU HD1 H 0.979 0.020 2 163 31 28 LEU HD2 H 0.718 0.020 2 164 31 28 LEU HG H 1.870 0.020 1 165 31 28 LEU CA C 56.286 0.400 1 166 31 28 LEU CB C 40.224 0.400 1 167 31 28 LEU CD1 C 21.178 0.400 1 168 31 28 LEU CD2 C 24.150 0.400 1 169 31 28 LEU CG C 24.696 0.400 1 170 31 28 LEU N N 116.882 0.400 1 171 32 29 PHE H H 8.949 0.020 1 172 32 29 PHE HA H 3.859 0.020 1 173 32 29 PHE HB2 H 3.230 0.020 2 174 32 29 PHE HB3 H 3.053 0.020 2 175 32 29 PHE HD1 H 7.094 0.020 1 176 32 29 PHE CA C 59.815 0.400 1 177 32 29 PHE CB C 37.474 0.400 1 178 32 29 PHE CD1 C 129.069 0.400 1 179 32 29 PHE N N 121.695 0.400 1 180 33 30 ARG H H 8.293 0.020 1 181 33 30 ARG HA H 3.924 0.020 1 182 33 30 ARG HB2 H 2.103 0.020 2 183 33 30 ARG HB3 H 2.025 0.020 2 184 33 30 ARG HD2 H 3.269 0.020 2 185 33 30 ARG HD3 H 3.242 0.020 2 186 33 30 ARG HG2 H 1.753 0.020 2 187 33 30 ARG HG3 H 1.535 0.020 2 188 33 30 ARG CA C 57.799 0.400 1 189 33 30 ARG CB C 27.982 0.400 1 190 33 30 ARG CD C 41.192 0.400 1 191 33 30 ARG CG C 25.732 0.400 1 192 33 30 ARG N N 120.526 0.400 1 193 34 31 ILE H H 7.344 0.020 1 194 34 31 ILE HA H 3.489 0.020 1 195 34 31 ILE HB H 1.240 0.020 1 196 34 31 ILE HD1 H 0.429 0.020 1 197 34 31 ILE HG12 H 1.551 0.020 2 198 34 31 ILE HG13 H 0.833 0.020 2 199 34 31 ILE HG2 H -0.284 0.020 1 200 34 31 ILE CA C 61.970 0.400 1 201 34 31 ILE CB C 37.805 0.400 1 202 34 31 ILE CD1 C 12.396 0.400 1 203 34 31 ILE CG1 C 26.629 0.400 1 204 34 31 ILE CG2 C 13.908 0.400 1 205 34 31 ILE N N 115.559 0.400 1 206 35 32 PHE H H 7.975 0.020 1 207 35 32 PHE HA H 4.993 0.020 1 208 35 32 PHE HB2 H 3.439 0.020 2 209 35 32 PHE HB3 H 2.766 0.020 2 210 35 32 PHE HD1 H 7.498 0.020 1 211 35 32 PHE CA C 59.207 0.400 1 212 35 32 PHE CB C 38.311 0.400 1 213 35 32 PHE CD1 C 129.605 0.400 1 214 35 32 PHE N N 110.973 0.400 1 215 36 33 SER H H 8.456 0.020 1 216 36 33 SER HA H 4.298 0.020 1 217 36 33 SER HB2 H 3.554 0.020 2 218 36 33 SER HB3 H 2.913 0.020 2 219 36 33 SER CA C 59.619 0.400 1 220 36 33 SER CB C 60.396 0.400 1 221 36 33 SER N N 119.182 0.400 1 222 37 34 PRO HA H 4.104 0.020 1 223 37 34 PRO HB2 H 1.991 0.020 2 224 37 34 PRO HB3 H 0.461 0.020 2 225 37 34 PRO HD2 H 3.604 0.020 2 226 37 34 PRO HD3 H 3.087 0.020 2 227 37 34 PRO HG2 H 1.660 0.020 2 228 37 34 PRO HG3 H 1.573 0.020 2 229 37 34 PRO CA C 62.790 0.400 1 230 37 34 PRO CB C 29.604 0.400 1 231 37 34 PRO CD C 50.063 0.400 1 232 37 34 PRO CG C 25.821 0.400 1 233 38 35 TYR H H 7.434 0.020 1 234 38 35 TYR HA H 4.384 0.020 1 235 38 35 TYR HB2 H 3.345 0.020 2 236 38 35 TYR HB3 H 2.846 0.020 2 237 38 35 TYR HD1 H 7.428 0.020 1 238 38 35 TYR HE1 H 6.829 0.020 1 239 38 35 TYR CA C 56.460 0.400 1 240 38 35 TYR CB C 36.427 0.400 1 241 38 35 TYR CD1 C 130.077 0.400 1 242 38 35 TYR CE1 C 118.452 0.400 1 243 38 35 TYR N N 111.432 0.400 1 244 39 36 GLY H H 7.796 0.020 1 245 39 36 GLY HA2 H 4.368 0.020 2 246 39 36 GLY HA3 H 3.998 0.020 2 247 39 36 GLY CA C 43.429 0.400 1 248 39 36 GLY N N 108.419 0.400 1 249 40 37 HIS H H 8.916 0.020 1 250 40 37 HIS HA H 4.548 0.020 1 251 40 37 HIS HB2 H 3.105 0.020 2 252 40 37 HIS HB3 H 2.964 0.020 2 253 40 37 HIS CA C 54.400 0.400 1 254 40 37 HIS CB C 28.855 0.400 1 255 40 37 HIS N N 119.195 0.400 1 256 41 38 ILE H H 7.909 0.020 1 257 41 38 ILE HA H 3.815 0.020 1 258 41 38 ILE HB H 1.575 0.020 1 259 41 38 ILE HD1 H 0.429 0.020 1 260 41 38 ILE HG12 H 1.624 0.020 2 261 41 38 ILE HG13 H 1.185 0.020 2 262 41 38 ILE HG2 H 0.516 0.020 1 263 41 38 ILE CA C 59.372 0.400 1 264 41 38 ILE CB C 36.866 0.400 1 265 41 38 ILE CD1 C 11.134 0.400 1 266 41 38 ILE CG1 C 24.469 0.400 1 267 41 38 ILE CG2 C 15.702 0.400 1 268 41 38 ILE N N 127.047 0.400 1 269 42 39 MET H H 8.998 0.020 1 270 42 39 MET HA H 4.279 0.020 1 271 42 39 MET HB2 H 2.133 0.020 2 272 42 39 MET HB3 H 1.411 0.020 2 273 42 39 MET HE H 2.028 0.020 1 274 42 39 MET HG2 H 2.280 0.020 2 275 42 39 MET HG3 H 2.280 0.020 2 276 42 39 MET CA C 54.114 0.400 1 277 42 39 MET CB C 32.533 0.400 1 278 42 39 MET CE C 15.010 0.400 1 279 42 39 MET CG C 29.718 0.400 1 280 42 39 MET N N 124.483 0.400 1 281 43 40 GLN H H 7.100 0.020 1 282 43 40 GLN HA H 4.546 0.020 1 283 43 40 GLN CA C 55.449 0.400 1 284 43 40 GLN CB C 28.000 0.400 1 285 43 40 GLN N N 115.012 0.400 1 286 44 41 ILE H H 8.904 0.020 1 287 44 41 ILE CA C 58.400 0.400 1 288 44 41 ILE CB C 38.900 0.400 1 289 44 41 ILE N N 120.452 0.400 1 290 45 42 ASN H H 8.727 0.020 1 291 45 42 ASN HA H 5.105 0.020 1 292 45 42 ASN HB2 H 2.732 0.020 2 293 45 42 ASN HB3 H 2.500 0.020 2 294 45 42 ASN CA C 50.770 0.400 1 295 45 42 ASN CB C 40.999 0.400 1 296 45 42 ASN N N 124.091 0.400 1 297 46 43 ILE H H 8.584 0.020 1 298 46 43 ILE HA H 4.547 0.020 1 299 46 43 ILE HB H 1.572 0.020 1 300 46 43 ILE HD1 H 0.603 0.020 1 301 46 43 ILE HG2 H 0.717 0.020 1 302 46 43 ILE CA C 59.334 0.400 1 303 46 43 ILE CB C 38.521 0.400 1 304 46 43 ILE CD1 C 12.255 0.400 1 305 46 43 ILE CG2 C 15.557 0.400 1 306 46 43 ILE N N 123.149 0.400 1 307 47 44 LYS H H 9.306 0.020 1 308 47 44 LYS HA H 4.614 0.020 1 309 47 44 LYS HB2 H 1.915 0.020 2 310 47 44 LYS HB3 H 1.915 0.020 2 311 47 44 LYS CA C 51.893 0.400 1 312 47 44 LYS CB C 44.363 0.400 1 313 47 44 LYS N N 129.845 0.400 1 314 49 46 ALA H H 7.575 0.020 1 315 49 46 ALA HA H 4.120 0.020 1 316 49 46 ALA HB H 1.144 0.020 1 317 49 46 ALA CA C 51.046 0.400 1 318 49 46 ALA CB C 17.539 0.400 1 319 49 46 ALA N N 123.384 0.400 1 320 50 47 PHE H H 7.764 0.020 1 321 50 47 PHE HA H 5.429 0.020 1 322 50 47 PHE HB2 H 3.244 0.020 2 323 50 47 PHE HB3 H 2.894 0.020 2 324 50 47 PHE HD1 H 7.314 0.020 1 325 50 47 PHE CA C 51.206 0.400 1 326 50 47 PHE CB C 38.736 0.400 1 327 50 47 PHE CD1 C 129.069 0.400 1 328 50 47 PHE N N 115.741 0.400 1 329 51 48 GLY H H 8.817 0.020 1 330 51 48 GLY CA C 41.300 0.400 1 331 51 48 GLY N N 107.673 0.400 1 332 52 49 PHE H H 8.799 0.020 1 333 52 49 PHE HA H 5.592 0.020 1 334 52 49 PHE HB2 H 2.841 0.020 2 335 52 49 PHE HB3 H 2.736 0.020 2 336 52 49 PHE HD1 H 6.980 0.020 1 337 52 49 PHE CA C 54.075 0.400 1 338 52 49 PHE CB C 41.322 0.400 1 339 52 49 PHE CD1 C 128.131 0.400 1 340 52 49 PHE N N 115.958 0.400 1 341 53 50 ILE H H 9.117 0.020 1 342 53 50 ILE HA H 4.395 0.020 1 343 53 50 ILE HB H 1.522 0.020 1 344 53 50 ILE HD1 H 0.392 0.020 1 345 53 50 ILE HG12 H 0.957 0.020 2 346 53 50 ILE HG13 H 0.817 0.020 2 347 53 50 ILE HG2 H -0.077 0.020 1 348 53 50 ILE CA C 57.604 0.400 1 349 53 50 ILE CB C 37.745 0.400 1 350 53 50 ILE CD1 C 12.662 0.400 1 351 53 50 ILE CG1 C 24.870 0.400 1 352 53 50 ILE CG2 C 15.925 0.400 1 353 53 50 ILE N N 121.877 0.400 1 354 54 51 GLN H H 8.852 0.020 1 355 54 51 GLN HA H 4.408 0.020 1 356 54 51 GLN CA C 52.984 0.400 1 357 54 51 GLN CB C 28.300 0.400 1 358 54 51 GLN N N 128.027 0.400 1 359 55 52 PHE H H 8.904 0.020 1 360 55 52 PHE HA H 5.703 0.020 1 361 55 52 PHE HB2 H 3.456 0.020 2 362 55 52 PHE HB3 H 3.456 0.020 2 363 55 52 PHE HD1 H 7.077 0.020 1 364 55 52 PHE CA C 56.380 0.400 1 365 55 52 PHE CB C 39.118 0.400 1 366 55 52 PHE CD1 C 129.230 0.400 1 367 55 52 PHE N N 129.078 0.400 1 368 56 53 ASP H H 8.435 0.020 1 369 56 53 ASP HA H 4.929 0.020 1 370 56 53 ASP HB2 H 3.325 0.020 2 371 56 53 ASP HB3 H 2.639 0.020 2 372 56 53 ASP CA C 51.198 0.400 1 373 56 53 ASP CB C 39.626 0.400 1 374 56 53 ASP N N 115.686 0.400 1 375 57 54 ASN H H 7.630 0.020 1 376 57 54 ASN HA H 4.935 0.020 1 377 57 54 ASN HB2 H 2.894 0.020 2 378 57 54 ASN HB3 H 2.766 0.020 2 379 57 54 ASN CA C 50.971 0.400 1 380 57 54 ASN CB C 38.670 0.400 1 381 57 54 ASN N N 114.077 0.400 1 382 58 55 PRO HA H 4.244 0.020 1 383 58 55 PRO HB2 H 2.077 0.020 2 384 58 55 PRO HB3 H 1.646 0.020 2 385 58 55 PRO HD2 H 3.605 0.020 2 386 58 55 PRO HD3 H 3.501 0.020 2 387 58 55 PRO HG2 H 1.830 0.020 2 388 58 55 PRO HG3 H 1.830 0.020 2 389 58 55 PRO CA C 61.389 0.400 1 390 58 55 PRO CB C 30.037 0.400 1 391 58 55 PRO CD C 48.707 0.400 1 392 58 55 PRO CG C 25.735 0.400 1 393 59 56 GLN H H 8.292 0.020 1 394 59 56 GLN HA H 3.824 0.020 1 395 59 56 GLN HB2 H 2.223 0.020 2 396 59 56 GLN HB3 H 2.134 0.020 2 397 59 56 GLN HG2 H 2.453 0.020 2 398 59 56 GLN HG3 H 2.395 0.020 2 399 59 56 GLN CA C 56.918 0.400 1 400 59 56 GLN CB C 25.590 0.400 1 401 59 56 GLN CG C 30.991 0.400 1 402 59 56 GLN N N 124.932 0.400 1 403 60 57 SER H H 8.352 0.020 1 404 60 57 SER HA H 3.875 0.020 1 405 60 57 SER HB2 H 2.952 0.020 2 406 60 57 SER HB3 H 2.317 0.020 2 407 60 57 SER CA C 61.814 0.400 1 408 60 57 SER CB C 61.197 0.400 1 409 60 57 SER N N 116.931 0.400 1 410 61 58 VAL H H 6.125 0.020 1 411 61 58 VAL HA H 3.107 0.020 1 412 61 58 VAL HB H 2.242 0.020 1 413 61 58 VAL HG1 H 1.018 0.020 2 414 61 58 VAL HG2 H 0.853 0.020 2 415 61 58 VAL CA C 64.279 0.400 1 416 61 58 VAL CB C 30.076 0.400 1 417 61 58 VAL CG1 C 22.628 0.400 1 418 61 58 VAL CG2 C 21.122 0.400 1 419 61 58 VAL N N 116.801 0.400 1 420 62 59 ARG H H 6.900 0.020 1 421 62 59 ARG HA H 3.768 0.020 1 422 62 59 ARG HB2 H 1.908 0.020 2 423 62 59 ARG HB3 H 1.908 0.020 2 424 62 59 ARG HD2 H 3.247 0.020 2 425 62 59 ARG HD3 H 3.144 0.020 2 426 62 59 ARG HG2 H 1.747 0.020 2 427 62 59 ARG HG3 H 1.535 0.020 2 428 62 59 ARG CA C 57.889 0.400 1 429 62 59 ARG CB C 27.968 0.400 1 430 62 59 ARG CD C 41.540 0.400 1 431 62 59 ARG CG C 25.898 0.400 1 432 62 59 ARG N N 117.302 0.400 1 433 63 60 ASP H H 8.665 0.020 1 434 63 60 ASP HA H 4.264 0.020 1 435 63 60 ASP HB2 H 2.752 0.020 2 436 63 60 ASP HB3 H 2.689 0.020 2 437 63 60 ASP CA C 55.480 0.400 1 438 63 60 ASP CB C 38.519 0.400 1 439 63 60 ASP N N 120.521 0.400 1 440 64 61 ALA H H 7.806 0.020 1 441 64 61 ALA HA H 2.461 0.020 1 442 64 61 ALA HB H 1.283 0.020 1 443 64 61 ALA CA C 53.018 0.400 1 444 64 61 ALA CB C 16.845 0.400 1 445 64 61 ALA N N 122.299 0.400 1 446 65 62 ILE H H 7.979 0.020 1 447 65 62 ILE HA H 3.409 0.020 1 448 65 62 ILE HB H 1.718 0.020 1 449 65 62 ILE HD1 H 0.634 0.020 1 450 65 62 ILE HG12 H 1.818 0.020 2 451 65 62 ILE HG13 H 0.514 0.020 2 452 65 62 ILE HG2 H 0.816 0.020 1 453 65 62 ILE CA C 64.323 0.400 1 454 65 62 ILE CB C 36.915 0.400 1 455 65 62 ILE CD1 C 13.206 0.400 1 456 65 62 ILE CG1 C 27.847 0.400 1 457 65 62 ILE CG2 C 14.917 0.400 1 458 65 62 ILE N N 116.420 0.400 1 459 66 63 GLU H H 8.282 0.020 1 460 66 63 GLU HA H 3.957 0.020 1 461 66 63 GLU HB2 H 2.106 0.020 2 462 66 63 GLU HB3 H 2.106 0.020 2 463 66 63 GLU HG2 H 2.290 0.020 2 464 66 63 GLU HG3 H 2.247 0.020 2 465 66 63 GLU CA C 57.706 0.400 1 466 66 63 GLU CB C 28.007 0.400 1 467 66 63 GLU CG C 34.167 0.400 1 468 66 63 GLU N N 120.569 0.400 1 469 67 64 CYS H H 8.291 0.020 1 470 67 64 CYS HA H 4.646 0.020 1 471 67 64 CYS HB2 H 3.256 0.020 2 472 67 64 CYS HB3 H 3.046 0.020 2 473 67 64 CYS CA C 59.900 0.400 1 474 67 64 CYS CB C 39.449 0.400 1 475 67 64 CYS N N 113.947 0.400 1 476 68 65 GLU H H 8.349 0.020 1 477 68 65 GLU HA H 4.404 0.020 1 478 68 65 GLU HB2 H 2.354 0.020 2 479 68 65 GLU HB3 H 1.974 0.020 2 480 68 65 GLU HG2 H 2.394 0.020 2 481 68 65 GLU HG3 H 2.345 0.020 2 482 68 65 GLU CA C 54.710 0.400 1 483 68 65 GLU CB C 26.992 0.400 1 484 68 65 GLU CG C 30.043 0.400 1 485 68 65 GLU N N 114.868 0.400 1 486 69 66 SER H H 7.681 0.020 1 487 69 66 SER HA H 4.294 0.020 1 488 69 66 SER HB2 H 4.087 0.020 2 489 69 66 SER HB3 H 4.087 0.020 2 490 69 66 SER CA C 60.796 0.400 1 491 69 66 SER CB C 61.521 0.400 1 492 69 66 SER N N 115.535 0.400 1 493 70 67 GLN H H 7.777 0.020 1 494 70 67 GLN HA H 4.468 0.020 1 495 70 67 GLN CA C 52.986 0.400 1 496 70 67 GLN CB C 26.400 0.400 1 497 70 67 GLN N N 115.326 0.400 1 498 71 68 GLU H H 7.010 0.020 1 499 71 68 GLU N N 118.429 0.400 1 500 73 70 ASN CA C 50.400 0.400 1 501 73 70 ASN CB C 35.900 0.400 1 502 74 71 PHE H H 7.809 0.020 1 503 74 71 PHE HA H 4.371 0.020 1 504 74 71 PHE HB2 H 3.341 0.020 2 505 74 71 PHE HB3 H 3.341 0.020 2 506 74 71 PHE HD1 H 7.131 0.020 1 507 74 71 PHE CA C 56.888 0.400 1 508 74 71 PHE CB C 36.591 0.400 1 509 74 71 PHE CD1 C 129.069 0.400 1 510 74 71 PHE N N 123.342 0.400 1 511 75 72 GLY H H 8.486 0.020 1 512 75 72 GLY HA2 H 4.053 0.020 2 513 75 72 GLY HA3 H 3.597 0.020 2 514 75 72 GLY CA C 43.709 0.400 1 515 75 72 GLY N N 103.702 0.400 1 516 76 73 LYS H H 7.824 0.020 1 517 76 73 LYS HA H 4.689 0.020 1 518 76 73 LYS HB2 H 1.818 0.020 2 519 76 73 LYS HB3 H 1.713 0.020 2 520 76 73 LYS HD2 H 2.347 0.020 2 521 76 73 LYS HD3 H 1.821 0.020 2 522 76 73 LYS HE2 H 3.062 0.020 2 523 76 73 LYS HE3 H 2.927 0.020 2 524 76 73 LYS HG2 H 1.686 0.020 2 525 76 73 LYS HG3 H 1.686 0.020 2 526 76 73 LYS CA C 51.800 0.400 1 527 76 73 LYS CB C 33.586 0.400 1 528 76 73 LYS CD C 29.557 0.400 1 529 76 73 LYS CE C 40.562 0.400 1 530 76 73 LYS CG C 27.618 0.400 1 531 76 73 LYS N N 118.629 0.400 1 532 77 74 LYS H H 8.110 0.020 1 533 77 74 LYS CA C 52.900 0.400 1 534 77 74 LYS CB C 29.200 0.400 1 535 77 74 LYS N N 119.077 0.400 1 536 78 75 LEU H H 9.077 0.020 1 537 78 75 LEU CA C 51.800 0.400 1 538 78 75 LEU CB C 40.500 0.400 1 539 78 75 LEU N N 126.755 0.400 1 540 79 76 ILE H H 8.636 0.020 1 541 79 76 ILE CA C 58.400 0.400 1 542 79 76 ILE CB C 36.400 0.400 1 543 79 76 ILE N N 120.313 0.400 1 544 80 77 LEU H H 8.056 0.020 1 545 80 77 LEU HA H 5.345 0.020 1 546 80 77 LEU HB2 H 1.770 0.020 2 547 80 77 LEU HB3 H 1.196 0.020 2 548 80 77 LEU HD1 H 0.877 0.020 2 549 80 77 LEU HD2 H 0.874 0.020 2 550 80 77 LEU HG H 1.557 0.020 1 551 80 77 LEU CA C 51.013 0.400 1 552 80 77 LEU CB C 43.239 0.400 1 553 80 77 LEU CD1 C 24.693 0.400 1 554 80 77 LEU CD2 C 22.663 0.400 1 555 80 77 LEU CG C 24.353 0.400 1 556 80 77 LEU N N 128.608 0.400 1 557 81 78 GLU H H 8.996 0.020 1 558 81 78 GLU HB2 H 2.138 0.020 2 559 81 78 GLU HB3 H 1.779 0.020 2 560 81 78 GLU CA C 51.400 0.400 1 561 81 78 GLU CB C 33.084 0.400 1 562 81 78 GLU N N 120.442 0.400 1 563 82 79 VAL H H 8.779 0.020 1 564 82 79 VAL HA H 3.973 0.020 1 565 82 79 VAL HB H 1.948 0.020 1 566 82 79 VAL HG1 H 0.941 0.020 2 567 82 79 VAL HG2 H 0.943 0.020 2 568 82 79 VAL CA C 61.207 0.400 1 569 82 79 VAL CB C 30.234 0.400 1 570 82 79 VAL CG1 C 19.469 0.400 1 571 82 79 VAL CG2 C 19.469 0.400 1 572 82 79 VAL N N 122.609 0.400 1 573 83 80 SER H H 8.670 0.020 1 574 83 80 SER HA H 4.263 0.020 1 575 83 80 SER HB2 H 3.968 0.020 2 576 83 80 SER HB3 H 3.968 0.020 2 577 83 80 SER CA C 55.808 0.400 1 578 83 80 SER CB C 61.526 0.400 1 579 83 80 SER N N 122.809 0.400 1 stop_ save_