data_18720 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the Dm DCP1 EVH1 domain in complex with the XRN1 DBM peptide ; _BMRB_accession_number 18720 _BMRB_flat_file_name bmr18720.str _Entry_type original _Submission_date 2012-09-17 _Accession_date 2012-09-17 _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 Truffault Vincent . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 18 "13C chemical shifts" 524 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2012-10-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title "A direct interaction between DCP1 and XRN1 couples mRNA decapping to 5' exonucleolytic degradation." _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23142987 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Braun Joerg E. . 2 Truffault Vincent . . 3 Boland Andreas . . 4 Huntzinger Eric . . 5 Chang Chung-Te . . 6 Haas Gabrielle . . 7 Weichenrieder Oliver . . 8 Coles Murray . . 9 Izaurralde Elisa . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 19 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1324 _Page_last 1331 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dm DCP1 EVH1 domain in complex with the XRN1 DBM peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dm DCP1 EVH1 domain' $Dm_DCP1_EVH1_domain 'XRN1 DBM peptide' $XRN1_DBM 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_Dm_DCP1_EVH1_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dm_DCP1_EVH1_domain _Molecular_mass 15361.304 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; GPHMADLMADESITRMNLAA IKKIDPYAKEIVDSSSHVAF YTFNSSQNEWEKTDVEGAFF IYHRNAEPFHSIFINNRLNT TSFVEPITGSLELQSQPPFL LYRNERSRIRGFWFYNSEEC DRISGLVNGLLKSK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 GLY 2 -5 PRO 3 -4 HIS 4 -3 MET 5 -2 ALA 6 -1 ASP 7 0 LEU 8 1 MET 9 2 ALA 10 3 ASP 11 4 GLU 12 5 SER 13 6 ILE 14 7 THR 15 8 ARG 16 9 MET 17 10 ASN 18 11 LEU 19 12 ALA 20 13 ALA 21 14 ILE 22 15 LYS 23 16 LYS 24 17 ILE 25 18 ASP 26 19 PRO 27 20 TYR 28 21 ALA 29 22 LYS 30 23 GLU 31 24 ILE 32 25 VAL 33 26 ASP 34 27 SER 35 28 SER 36 29 SER 37 30 HIS 38 31 VAL 39 32 ALA 40 33 PHE 41 34 TYR 42 35 THR 43 36 PHE 44 37 ASN 45 38 SER 46 39 SER 47 40 GLN 48 41 ASN 49 42 GLU 50 43 TRP 51 44 GLU 52 45 LYS 53 46 THR 54 47 ASP 55 48 VAL 56 49 GLU 57 50 GLY 58 51 ALA 59 52 PHE 60 53 PHE 61 54 ILE 62 55 TYR 63 56 HIS 64 57 ARG 65 58 ASN 66 59 ALA 67 60 GLU 68 61 PRO 69 62 PHE 70 63 HIS 71 64 SER 72 65 ILE 73 66 PHE 74 67 ILE 75 68 ASN 76 69 ASN 77 70 ARG 78 71 LEU 79 72 ASN 80 73 THR 81 74 THR 82 75 SER 83 76 PHE 84 77 VAL 85 78 GLU 86 79 PRO 87 80 ILE 88 81 THR 89 82 GLY 90 83 SER 91 84 LEU 92 85 GLU 93 86 LEU 94 87 GLN 95 88 SER 96 89 GLN 97 90 PRO 98 91 PRO 99 92 PHE 100 93 LEU 101 94 LEU 102 95 TYR 103 96 ARG 104 97 ASN 105 98 GLU 106 99 ARG 107 100 SER 108 101 ARG 109 102 ILE 110 103 ARG 111 104 GLY 112 105 PHE 113 106 TRP 114 107 PHE 115 108 TYR 116 109 ASN 117 110 SER 118 111 GLU 119 112 GLU 120 113 CYS 121 114 ASP 122 115 ARG 123 116 ILE 124 117 SER 125 118 GLY 126 119 LEU 127 120 VAL 128 121 ASN 129 122 GLY 130 123 LEU 131 124 LEU 132 125 LYS 133 126 SER 134 127 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2LYD "The Solution Structure Of The Dm Dcp1 Evh1 Domain In Complex With The Xrn1 Dbm Peptide" 100.00 134 100.00 100.00 3.46e-94 GB AAF47089 "decapping protein 1, isoform A [Drosophila melanogaster]" 94.78 372 100.00 100.00 5.92e-87 GB AAX94785 "GH04763p [Drosophila melanogaster]" 94.78 387 100.00 100.00 9.17e-87 GB ACL88332 "Dcp1-PA, partial [synthetic construct]" 94.78 372 100.00 100.00 5.92e-87 GB ACZ94554 "decapping protein 1, isoform B [Drosophila melanogaster]" 94.78 372 100.00 100.00 5.92e-87 GB EDV56888 "uncharacterized protein Dere_GG19983 [Drosophila erecta]" 94.78 363 99.21 100.00 1.76e-86 REF NP_001163282 "decapping protein 1, isoform B [Drosophila melanogaster]" 94.78 372 100.00 100.00 5.92e-87 REF NP_611842 "decapping protein 1, isoform A [Drosophila melanogaster]" 94.78 372 100.00 100.00 5.92e-87 REF XP_001976488 "GG19983 [Drosophila erecta]" 94.78 363 99.21 100.00 1.76e-86 REF XP_002040166 "GM15497 [Drosophila sechellia]" 94.78 366 100.00 100.00 1.07e-86 REF XP_002045212 "GM13666 [Drosophila sechellia]" 61.19 82 98.78 98.78 1.14e-50 stop_ save_ save_XRN1_DBM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XRN1_DBM _Molecular_mass 4355.992 _Mol_thiol_state 'not present' _Details . _Residue_count 38 _Mol_residue_sequence ; GPQDPLLQQQRAPFPGQMPN LPKPPLFWQQEAQKQEAL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 GLN 4 4 ASP 5 5 PRO 6 6 LEU 7 7 LEU 8 8 GLN 9 9 GLN 10 10 GLN 11 11 ARG 12 12 ALA 13 13 PRO 14 14 PHE 15 15 PRO 16 16 GLY 17 17 GLN 18 18 MET 19 19 PRO 20 20 ASN 21 21 LEU 22 22 PRO 23 23 LYS 24 24 PRO 25 25 PRO 26 26 LEU 27 27 PHE 28 28 TRP 29 29 GLN 30 30 GLN 31 31 GLU 32 32 ALA 33 33 GLN 34 34 LYS 35 35 GLN 36 36 GLU 37 37 ALA 38 38 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2LYD "The Solution Structure Of The Dm Dcp1 Evh1 Domain In Complex With The Xrn1 Dbm Peptide" 100.00 38 100.00 100.00 1.76e-15 EMBL CAB43711 "pacman protein [Drosophila melanogaster]" 60.53 1613 100.00 100.00 1.11e-05 GB AAF48958 "pacman, isoform A [Drosophila melanogaster]" 60.53 1612 100.00 100.00 1.03e-05 GB AAK93099 "LD22664p [Drosophila melanogaster]" 60.53 1612 100.00 100.00 1.03e-05 GB ACZ95330 "pacman, isoform B [Drosophila melanogaster]" 60.53 1613 100.00 100.00 1.03e-05 REF NP_001162796 "pacman, isoform B [Drosophila melanogaster]" 60.53 1613 100.00 100.00 1.03e-05 REF NP_523408 "pacman, isoform A [Drosophila melanogaster]" 60.53 1612 100.00 100.00 1.03e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Dm_DCP1_EVH1_domain 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster $XRN1_DBM 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $Dm_DCP1_EVH1_domain 'recombinant technology' . Escherichia coli . pET $XRN1_DBM 'recombinant technology' . Escherichia coli . pET 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 $Dm_DCP1_EVH1_domain 0.4 mM '[U-100% 15N]' $Dm_DCP1_EVH1_domain 0.7 mM '[U-100% 13C; U-100% 15N]' $XRN1_DBM 0.4 mM '[U-100% 15N]' $XRN1_DBM 0.7 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_NOESYnoN_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESYnoN' _Sample_label $sample_1 save_ save_2D_PLUSH-TACSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PLUSH-TACSY' _Sample_label $sample_1 save_ save_3D_NNH_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH NOESY' _Sample_label $sample_1 save_ save_3D_CNH_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH NOESY' _Sample_label $sample_1 save_ save_3D_CCH_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH NOESY' _Sample_label $sample_1 save_ save_4D_CCANH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CCANH' _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' 300 . mM pH 7.1 . pH pressure 1 . atm temperature 298 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D HNCACB' '3D HNHA' '3D HCCH-TOCSY' '3D HNHB' '2D PLUSH-TACSY' '4D CCANH' 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 'Dm DCP1 EVH1 domain' _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 0 7 LEU CA C 55.88 0.05 1 2 0 7 LEU CB C 42.02 0.05 1 3 0 7 LEU CG C 26.86 0.05 1 4 0 7 LEU CD1 C 24.74 0.05 1 5 0 7 LEU CD2 C 23.67 0.05 1 6 0 7 LEU N N 122.50 0.05 1 7 1 8 MET C C 176.36 0.05 1 8 1 8 MET CA C 55.43 0.05 1 9 1 8 MET CB C 32.22 0.05 1 10 1 8 MET CG C 33.10 0.05 1 11 2 9 ALA C C 177.62 0.05 1 12 2 9 ALA CA C 52.91 0.05 1 13 2 9 ALA CB C 19.05 0.05 1 14 2 9 ALA N N 123.96 0.05 1 15 3 10 ASP C C 177.15 0.05 1 16 3 10 ASP CA C 54.80 0.05 1 17 3 10 ASP CB C 41.61 0.05 1 18 3 10 ASP N N 119.57 0.05 1 19 4 11 GLU C C 177.71 0.05 1 20 4 11 GLU CA C 58.39 0.05 1 21 4 11 GLU CB C 29.80 0.05 1 22 4 11 GLU CG C 36.24 0.05 1 23 4 11 GLU N N 123.11 0.05 1 24 5 12 SER CA C 60.87 0.05 1 25 5 12 SER CB C 62.94 0.05 1 26 5 12 SER N N 116.02 0.05 1 27 6 13 ILE C C 178.18 0.05 1 28 6 13 ILE CA C 63.67 0.05 1 29 6 13 ILE CB C 37.66 0.05 1 30 6 13 ILE CG1 C 28.50 0.05 1 31 6 13 ILE CG2 C 17.51 0.05 1 32 6 13 ILE CD1 C 12.34 0.05 1 33 6 13 ILE N N 123.79 0.05 1 34 7 14 THR C C 176.03 0.05 1 35 7 14 THR CA C 66.37 0.05 1 36 7 14 THR CB C 68.64 0.05 1 37 7 14 THR CG2 C 22.36 0.05 1 38 7 14 THR N N 117.45 0.05 1 39 8 15 ARG C C 179.04 0.05 1 40 8 15 ARG CA C 59.39 0.05 1 41 8 15 ARG CB C 29.99 0.05 1 42 8 15 ARG CG C 27.70 0.05 1 43 8 15 ARG CD C 43.39 0.05 1 44 8 15 ARG N N 120.77 0.05 1 45 9 16 MET C C 178.76 0.05 1 46 9 16 MET CA C 58.24 0.05 1 47 9 16 MET CB C 31.97 0.05 1 48 9 16 MET N N 119.84 0.05 1 49 10 17 ASN C C 176.66 0.05 1 50 10 17 ASN CA C 55.64 0.05 1 51 10 17 ASN CB C 38.31 0.05 1 52 10 17 ASN N N 120.19 0.05 1 53 11 18 LEU C C 177.69 0.05 1 54 11 18 LEU CA C 57.39 0.05 1 55 11 18 LEU CB C 40.98 0.05 1 56 11 18 LEU CG C 26.98 0.05 1 57 11 18 LEU CD1 C 22.59 0.05 1 58 11 18 LEU CD2 C 25.63 0.05 1 59 11 18 LEU N N 121.49 0.05 1 60 12 19 ALA C C 179.91 0.05 1 61 12 19 ALA CA C 54.89 0.05 1 62 12 19 ALA CB C 17.56 0.05 1 63 12 19 ALA N N 120.38 0.05 1 64 13 20 ALA C C 179.74 0.05 1 65 13 20 ALA CA C 54.83 0.05 1 66 13 20 ALA CB C 17.52 0.05 1 67 13 20 ALA N N 119.96 0.05 1 68 14 21 ILE C C 178.22 0.05 1 69 14 21 ILE CA C 64.36 0.05 1 70 14 21 ILE CB C 37.14 0.05 1 71 14 21 ILE CG1 C 26.69 0.05 1 72 14 21 ILE CG2 C 15.93 0.05 1 73 14 21 ILE CD1 C 12.84 0.05 1 74 14 21 ILE N N 118.04 0.05 1 75 15 22 LYS C C 177.44 0.05 1 76 15 22 LYS CA C 57.82 0.05 1 77 15 22 LYS CB C 32.89 0.05 1 78 15 22 LYS CG C 26.95 0.05 1 79 15 22 LYS CD C 29.77 0.05 1 80 15 22 LYS CE C 41.80 0.05 1 81 15 22 LYS N N 118.74 0.05 1 82 16 23 LYS C C 177.06 0.05 1 83 16 23 LYS CA C 58.56 0.05 1 84 16 23 LYS CB C 32.59 0.05 1 85 16 23 LYS CG C 25.14 0.05 1 86 16 23 LYS CD C 29.18 0.05 1 87 16 23 LYS CE C 42.14 0.05 1 88 16 23 LYS N N 115.75 0.05 1 89 17 24 ILE C C 175.50 0.05 1 90 17 24 ILE CA C 60.44 0.05 1 91 17 24 ILE CB C 38.96 0.05 1 92 17 24 ILE CG1 C 27.94 0.05 1 93 17 24 ILE CG2 C 17.98 0.05 1 94 17 24 ILE CD1 C 12.04 0.05 1 95 17 24 ILE N N 115.83 0.05 1 96 18 25 ASP CA C 49.74 0.05 1 97 18 25 ASP CB C 40.71 0.05 1 98 18 25 ASP N N 119.32 0.05 1 99 19 26 PRO CA C 63.60 0.05 1 100 19 26 PRO CB C 32.01 0.05 1 101 19 26 PRO CG C 26.63 0.05 1 102 19 26 PRO CD C 50.61 0.05 1 103 20 27 TYR C C 175.35 0.05 1 104 20 27 TYR CA C 57.81 0.05 1 105 20 27 TYR CB C 37.14 0.05 1 106 20 27 TYR N N 115.54 0.05 1 107 21 28 ALA C C 175.41 0.05 1 108 21 28 ALA CA C 54.33 0.05 1 109 21 28 ALA CB C 20.69 0.05 1 110 21 28 ALA N N 122.72 0.05 1 111 22 29 LYS C C 175.40 0.05 1 112 22 29 LYS CA C 56.82 0.05 1 113 22 29 LYS CB C 35.86 0.05 1 114 22 29 LYS CG C 24.68 0.05 1 115 22 29 LYS CD C 29.36 0.05 1 116 22 29 LYS CE C 41.99 0.05 1 117 22 29 LYS N N 121.37 0.05 1 118 23 30 GLU C C 174.47 0.05 1 119 23 30 GLU CA C 55.33 0.05 1 120 23 30 GLU CB C 33.04 0.05 1 121 23 30 GLU CG C 35.49 0.05 1 122 23 30 GLU N N 113.82 0.05 1 123 24 31 ILE C C 175.36 0.05 1 124 24 31 ILE CA C 62.77 0.05 1 125 24 31 ILE CB C 38.61 0.05 1 126 24 31 ILE CG1 C 29.71 0.05 1 127 24 31 ILE CG2 C 18.64 0.05 1 128 24 31 ILE CD1 C 13.60 0.05 1 129 24 31 ILE N N 125.65 0.05 1 130 25 32 VAL C C 175.24 0.05 1 131 25 32 VAL CA C 63.62 0.05 1 132 25 32 VAL CB C 33.34 0.05 1 133 25 32 VAL CG1 C 21.23 0.05 1 134 25 32 VAL CG2 C 21.52 0.05 1 135 25 32 VAL N N 127.29 0.05 1 136 26 33 ASP C C 174.00 0.05 1 137 26 33 ASP CA C 53.03 0.05 1 138 26 33 ASP CB C 44.71 0.05 1 139 26 33 ASP N N 117.41 0.05 1 140 27 34 SER C C 172.42 0.05 1 141 27 34 SER CA C 57.20 0.05 1 142 27 34 SER CB C 67.23 0.05 1 143 27 34 SER N N 115.60 0.05 1 144 28 35 SER C C 176.14 0.05 1 145 28 35 SER CA C 57.84 0.05 1 146 28 35 SER CB C 65.83 0.05 1 147 28 35 SER N N 113.82 0.05 1 148 29 36 SER CA C 61.90 0.05 1 149 29 36 SER CB C 63.72 0.05 1 150 29 36 SER N N 121.67 0.05 1 151 30 37 HIS CA C 56.63 0.05 1 152 31 38 VAL C C 173.48 0.05 1 153 31 38 VAL CA C 60.33 0.05 1 154 31 38 VAL CB C 36.54 0.05 1 155 31 38 VAL CG1 C 21.66 0.05 1 156 31 38 VAL CG2 C 23.16 0.05 1 157 31 38 VAL N N 127.45 0.05 1 158 32 39 ALA C C 175.26 0.05 1 159 32 39 ALA CA C 50.81 0.05 1 160 32 39 ALA CB C 23.02 0.05 1 161 32 39 ALA N N 125.58 0.05 1 162 33 40 PHE C C 174.21 0.05 1 163 33 40 PHE CA C 56.05 0.05 1 164 33 40 PHE CB C 41.02 0.05 1 165 33 40 PHE N N 123.53 0.05 1 166 34 41 TYR C C 173.30 0.05 1 167 34 41 TYR CA C 57.50 0.05 1 168 34 41 TYR CB C 44.15 0.05 1 169 34 41 TYR N N 130.04 0.05 1 170 35 42 THR C C 172.15 0.05 1 171 35 42 THR CA C 59.67 0.05 1 172 35 42 THR CB C 70.82 0.05 1 173 35 42 THR CG2 C 21.13 0.05 1 174 35 42 THR N N 109.08 0.05 1 175 36 43 PHE HD1 H 6.58 0.02 1 176 36 43 PHE HD2 H 6.58 0.02 1 177 36 43 PHE C C 173.57 0.05 1 178 36 43 PHE CA C 57.91 0.05 1 179 36 43 PHE CB C 38.77 0.05 1 180 36 43 PHE N N 126.09 0.05 1 181 37 44 ASN C C 175.28 0.05 1 182 37 44 ASN CA C 51.53 0.05 1 183 37 44 ASN CB C 37.73 0.05 1 184 37 44 ASN N N 128.50 0.05 1 185 38 45 SER CB C 63.05 0.05 1 186 38 45 SER N N 121.88 0.05 1 187 39 46 SER C C 175.41 0.05 1 188 39 46 SER CA C 61.02 0.05 1 189 39 46 SER CB C 62.70 0.05 1 190 40 47 GLN C C 174.91 0.05 1 191 40 47 GLN CA C 54.80 0.05 1 192 40 47 GLN CB C 29.81 0.05 1 193 40 47 GLN CG C 33.75 0.05 1 194 40 47 GLN N N 117.37 0.05 1 195 41 48 ASN C C 173.24 0.05 1 196 41 48 ASN CA C 54.20 0.05 1 197 41 48 ASN CB C 37.64 0.05 1 198 41 48 ASN N N 118.40 0.05 1 199 42 49 GLU C C 174.62 0.05 1 200 42 49 GLU CA C 54.11 0.05 1 201 42 49 GLU CB C 34.45 0.05 1 202 42 49 GLU CG C 35.09 0.05 1 203 42 49 GLU N N 112.91 0.05 1 204 43 50 TRP C C 175.85 0.05 1 205 43 50 TRP CA C 57.64 0.05 1 206 43 50 TRP CB C 31.61 0.05 1 207 43 50 TRP N N 123.14 0.05 1 208 44 51 GLU C C 175.03 0.05 1 209 44 51 GLU CA C 55.12 0.05 1 210 44 51 GLU CB C 32.11 0.05 1 211 44 51 GLU CG C 36.85 0.05 1 212 44 51 GLU N N 120.66 0.05 1 213 45 52 LYS C C 176.81 0.05 1 214 45 52 LYS CA C 56.96 0.05 1 215 45 52 LYS CB C 33.34 0.05 1 216 45 52 LYS CG C 25.04 0.05 1 217 45 52 LYS CD C 29.33 0.05 1 218 45 52 LYS N N 123.10 0.05 1 219 46 53 THR C C 174.13 0.05 1 220 46 53 THR CA C 61.72 0.05 1 221 46 53 THR CB C 71.72 0.05 1 222 46 53 THR CG2 C 21.13 0.05 1 223 46 53 THR N N 114.57 0.05 1 224 47 54 ASP C C 174.39 0.05 1 225 47 54 ASP CA C 53.91 0.05 1 226 47 54 ASP CB C 39.87 0.05 1 227 47 54 ASP N N 118.59 0.05 1 228 48 55 VAL C C 174.84 0.05 1 229 48 55 VAL CA C 62.36 0.05 1 230 48 55 VAL CB C 32.39 0.05 1 231 48 55 VAL CG1 C 21.26 0.05 1 232 48 55 VAL CG2 C 20.19 0.05 1 233 48 55 VAL N N 118.73 0.05 1 234 49 56 GLU C C 174.14 0.05 1 235 49 56 GLU CA C 55.23 0.05 1 236 49 56 GLU CB C 32.87 0.05 1 237 49 56 GLU CG C 36.01 0.05 1 238 49 56 GLU N N 127.18 0.05 1 239 50 57 GLY C C 171.36 0.05 1 240 50 57 GLY CA C 45.72 0.05 1 241 50 57 GLY N N 110.64 0.05 1 242 51 58 ALA C C 174.22 0.05 1 243 51 58 ALA CA C 52.67 0.05 1 244 51 58 ALA CB C 20.27 0.05 1 245 51 58 ALA N N 124.80 0.05 1 246 52 59 PHE HD1 H 6.52 0.02 1 247 52 59 PHE HD2 H 6.52 0.02 1 248 52 59 PHE HE1 H 6.13 0.02 1 249 52 59 PHE HE2 H 6.13 0.02 1 250 52 59 PHE C C 173.65 0.05 1 251 52 59 PHE CA C 55.92 0.05 1 252 52 59 PHE CB C 43.70 0.05 1 253 52 59 PHE N N 123.68 0.05 1 254 53 60 PHE HD1 H 7.28 0.02 1 255 53 60 PHE HD2 H 7.28 0.02 1 256 53 60 PHE HE1 H 6.52 0.02 1 257 53 60 PHE HE2 H 6.52 0.02 1 258 53 60 PHE C C 174.76 0.05 1 259 53 60 PHE CA C 56.52 0.05 1 260 53 60 PHE CB C 43.42 0.05 1 261 53 60 PHE N N 123.69 0.05 1 262 54 61 ILE C C 175.24 0.05 1 263 54 61 ILE CA C 59.49 0.05 1 264 54 61 ILE CB C 38.89 0.05 1 265 54 61 ILE CG1 C 28.05 0.05 1 266 54 61 ILE CG2 C 16.72 0.05 1 267 54 61 ILE CD1 C 13.83 0.05 1 268 54 61 ILE N N 119.97 0.05 1 269 55 62 TYR HD1 H 6.67 0.02 1 270 55 62 TYR HD2 H 6.67 0.02 1 271 55 62 TYR C C 170.98 0.05 1 272 55 62 TYR CA C 55.32 0.05 1 273 55 62 TYR CB C 41.98 0.05 1 274 55 62 TYR N N 125.67 0.05 1 275 56 63 HIS C C 175.00 0.05 1 276 56 63 HIS CA C 52.73 0.05 1 277 56 63 HIS CB C 33.30 0.05 1 278 56 63 HIS N N 121.71 0.05 1 279 57 64 ARG C C 174.77 0.05 1 280 57 64 ARG CA C 55.03 0.05 1 281 57 64 ARG CB C 35.09 0.05 1 282 57 64 ARG CG C 30.60 0.05 1 283 57 64 ARG CD C 41.23 0.05 1 284 57 64 ARG N N 126.87 0.05 1 285 58 65 ASN C C 173.54 0.05 1 286 58 65 ASN CA C 52.77 0.05 1 287 58 65 ASN CB C 39.18 0.05 1 288 58 65 ASN N N 115.66 0.05 1 289 59 66 ALA C C 173.00 0.05 1 290 59 66 ALA CA C 50.34 0.05 1 291 59 66 ALA CB C 21.88 0.05 1 292 59 66 ALA N N 120.19 0.05 1 293 60 67 GLU CA C 54.51 0.05 1 294 60 67 GLU CB C 29.67 0.05 1 295 60 67 GLU CG C 36.20 0.05 1 296 60 67 GLU N N 117.27 0.05 1 297 61 68 PRO CA C 62.06 0.05 1 298 61 68 PRO CB C 33.63 0.05 1 299 61 68 PRO CG C 25.25 0.05 1 300 61 68 PRO CD C 50.55 0.05 1 301 62 69 PHE C C 174.84 0.05 1 302 62 69 PHE CA C 60.78 0.05 1 303 62 69 PHE CB C 39.22 0.05 1 304 62 69 PHE N N 120.68 0.05 1 305 63 70 HIS C C 174.54 0.05 1 306 63 70 HIS CA C 55.99 0.05 1 307 63 70 HIS CB C 34.33 0.05 1 308 63 70 HIS N N 115.82 0.05 1 309 64 71 SER C C 169.62 0.05 1 310 64 71 SER CA C 55.98 0.05 1 311 64 71 SER CB C 66.77 0.05 1 312 64 71 SER N N 114.04 0.05 1 313 65 72 ILE C C 174.63 0.05 1 314 65 72 ILE CA C 60.22 0.05 1 315 65 72 ILE CB C 40.59 0.05 1 316 65 72 ILE CG1 C 28.50 0.05 1 317 65 72 ILE CG2 C 18.01 0.05 1 318 65 72 ILE CD1 C 13.14 0.05 1 319 65 72 ILE N N 125.09 0.05 1 320 66 73 PHE HD1 H 6.67 0.02 1 321 66 73 PHE HD2 H 6.67 0.02 1 322 66 73 PHE C C 174.68 0.05 1 323 66 73 PHE CA C 55.30 0.05 1 324 66 73 PHE CB C 45.03 0.05 1 325 66 73 PHE N N 127.73 0.05 1 326 67 74 ILE C C 174.18 0.05 1 327 67 74 ILE CA C 59.67 0.05 1 328 67 74 ILE CB C 40.72 0.05 1 329 67 74 ILE CG1 C 28.11 0.05 1 330 67 74 ILE CG2 C 16.17 0.05 1 331 67 74 ILE CD1 C 13.73 0.05 1 332 67 74 ILE N N 124.78 0.05 1 333 68 75 ASN C C 174.26 0.05 1 334 68 75 ASN CA C 51.07 0.05 1 335 68 75 ASN CB C 39.00 0.05 1 336 68 75 ASN N N 124.62 0.05 1 337 69 76 ASN C C 175.74 0.05 1 338 69 76 ASN CA C 53.20 0.05 1 339 69 76 ASN CB C 39.52 0.05 1 340 69 76 ASN N N 124.12 0.05 1 341 70 77 ARG CA C 56.96 0.05 1 342 70 77 ARG CB C 31.06 0.05 1 343 70 77 ARG CG C 27.24 0.05 1 344 70 77 ARG N N 123.31 0.05 1 345 73 80 THR C C 175.31 0.05 1 346 73 80 THR CA C 62.32 0.05 1 347 73 80 THR CB C 69.07 0.05 1 348 73 80 THR CG2 C 21.81 0.05 1 349 74 81 THR C C 173.81 0.05 1 350 74 81 THR CA C 62.70 0.05 1 351 74 81 THR CB C 69.75 0.05 1 352 74 81 THR CG2 C 21.89 0.05 1 353 74 81 THR N N 119.01 0.05 1 354 75 82 SER C C 172.25 0.05 1 355 75 82 SER CA C 58.30 0.05 1 356 75 82 SER CB C 65.29 0.05 1 357 75 82 SER N N 120.75 0.05 1 358 76 83 PHE HD1 H 6.75 0.02 1 359 76 83 PHE HD2 H 6.75 0.02 1 360 76 83 PHE C C 172.04 0.05 1 361 76 83 PHE CA C 57.78 0.05 1 362 76 83 PHE CB C 43.30 0.05 1 363 76 83 PHE N N 122.09 0.05 1 364 77 84 VAL C C 174.39 0.05 1 365 77 84 VAL CA C 59.74 0.05 1 366 77 84 VAL CB C 35.61 0.05 1 367 77 84 VAL CG1 C 21.86 0.05 1 368 77 84 VAL CG2 C 21.86 0.05 1 369 77 84 VAL N N 124.49 0.05 1 370 78 85 GLU CA C 52.12 0.05 1 371 78 85 GLU CB C 33.79 0.05 1 372 78 85 GLU CG C 35.71 0.05 1 373 78 85 GLU N N 125.76 0.05 1 374 79 86 PRO CA C 62.77 0.05 1 375 79 86 PRO CB C 32.56 0.05 1 376 79 86 PRO CG C 27.26 0.05 1 377 79 86 PRO CD C 51.20 0.05 1 378 80 87 ILE C C 174.25 0.05 1 379 80 87 ILE CA C 61.42 0.05 1 380 80 87 ILE CB C 36.64 0.05 1 381 80 87 ILE CG1 C 27.59 0.05 1 382 80 87 ILE CG2 C 17.60 0.05 1 383 80 87 ILE CD1 C 13.83 0.05 1 384 80 87 ILE N N 123.19 0.05 1 385 81 88 THR C C 174.14 0.05 1 386 81 88 THR CA C 59.50 0.05 1 387 81 88 THR CB C 71.03 0.05 1 388 81 88 THR CG2 C 21.15 0.05 1 389 81 88 THR N N 115.84 0.05 1 390 82 89 GLY C C 176.63 0.05 1 391 82 89 GLY CA C 46.42 0.05 1 392 82 89 GLY N N 105.39 0.05 1 393 83 90 SER C C 173.41 0.05 1 394 83 90 SER CA C 57.84 0.05 1 395 83 90 SER CB C 63.48 0.05 1 396 83 90 SER N N 113.78 0.05 1 397 84 91 LEU C C 175.35 0.05 1 398 84 91 LEU CA C 56.13 0.05 1 399 84 91 LEU CB C 42.69 0.05 1 400 84 91 LEU CG C 27.08 0.05 1 401 84 91 LEU CD1 C 25.97 0.05 2 402 84 91 LEU CD2 C 24.30 0.05 2 403 84 91 LEU N N 123.77 0.05 1 404 85 92 GLU C C 174.28 0.05 1 405 85 92 GLU CA C 54.87 0.05 1 406 85 92 GLU CB C 33.42 0.05 1 407 85 92 GLU CG C 36.48 0.05 1 408 85 92 GLU N N 124.38 0.05 1 409 86 93 LEU C C 177.24 0.05 1 410 86 93 LEU CA C 54.49 0.05 1 411 86 93 LEU CB C 46.12 0.05 1 412 86 93 LEU CG C 27.68 0.05 1 413 86 93 LEU CD1 C 25.78 0.05 2 414 86 93 LEU CD2 C 25.59 0.05 2 415 86 93 LEU N N 121.40 0.05 1 416 87 94 GLN C C 173.46 0.05 1 417 87 94 GLN CA C 56.08 0.05 1 418 87 94 GLN CB C 31.77 0.05 1 419 87 94 GLN CG C 34.18 0.05 1 420 87 94 GLN N N 121.69 0.05 1 421 88 95 SER C C 174.93 0.05 1 422 88 95 SER CA C 57.54 0.05 1 423 88 95 SER CB C 63.75 0.05 1 424 88 95 SER N N 120.00 0.05 1 425 89 96 GLN CA C 53.62 0.05 1 426 89 96 GLN CB C 29.50 0.05 1 427 89 96 GLN CG C 33.60 0.05 1 428 89 96 GLN N N 129.17 0.05 1 429 93 100 LEU C C 173.81 0.05 1 430 93 100 LEU CA C 53.89 0.05 1 431 93 100 LEU CB C 45.79 0.05 1 432 93 100 LEU CG C 27.85 0.05 1 433 93 100 LEU CD1 C 24.68 0.05 2 434 94 101 LEU C C 175.68 0.05 1 435 94 101 LEU CA C 54.97 0.05 1 436 94 101 LEU CB C 44.28 0.05 1 437 94 101 LEU CG C 28.38 0.05 1 438 94 101 LEU CD1 C 26.79 0.05 2 439 94 101 LEU N N 125.95 0.05 1 440 95 102 TYR HD1 H 6.54 0.02 1 441 95 102 TYR HD2 H 6.54 0.02 1 442 95 102 TYR C C 171.83 0.05 1 443 95 102 TYR CA C 57.12 0.05 1 444 95 102 TYR CB C 41.61 0.05 1 445 95 102 TYR N N 118.25 0.05 1 446 96 103 ARG CA C 53.20 0.05 1 447 96 103 ARG CB C 32.98 0.05 1 448 96 103 ARG CG C 24.67 0.05 1 449 96 103 ARG CD C 42.10 0.05 1 450 96 103 ARG N N 114.57 0.05 1 451 99 106 ARG C C 175.47 0.05 1 452 99 106 ARG CB C 29.38 0.05 1 453 99 106 ARG CG C 26.88 0.05 1 454 100 107 SER C C 173.62 0.05 1 455 100 107 SER CA C 59.57 0.05 1 456 100 107 SER CB C 62.64 0.05 1 457 100 107 SER N N 110.46 0.05 1 458 101 108 ARG C C 174.90 0.05 1 459 101 108 ARG CA C 55.51 0.05 1 460 101 108 ARG CB C 30.47 0.05 1 461 101 108 ARG CG C 27.06 0.05 1 462 101 108 ARG CD C 43.35 0.05 1 463 101 108 ARG N N 119.50 0.05 1 464 102 109 ILE C C 175.36 0.05 1 465 102 109 ILE CA C 61.67 0.05 1 466 102 109 ILE CB C 38.73 0.05 1 467 102 109 ILE CG1 C 27.54 0.05 1 468 102 109 ILE CG2 C 17.65 0.05 1 469 102 109 ILE CD1 C 14.35 0.05 1 470 102 109 ILE N N 124.73 0.05 1 471 103 110 ARG C C 173.48 0.05 1 472 103 110 ARG CA C 54.83 0.05 1 473 103 110 ARG CB C 36.29 0.05 1 474 103 110 ARG CG C 28.73 0.05 1 475 103 110 ARG CD C 43.92 0.05 1 476 103 110 ARG N N 130.77 0.05 1 477 104 111 GLY C C 170.89 0.05 1 478 104 111 GLY CA C 46.44 0.05 1 479 104 111 GLY N N 104.77 0.05 1 480 105 112 PHE C C 173.92 0.05 1 481 105 112 PHE CA C 54.66 0.05 1 482 105 112 PHE CB C 43.22 0.05 1 483 105 112 PHE N N 118.12 0.05 1 484 106 113 TRP CA C 56.41 0.05 1 485 106 113 TRP CB C 31.88 0.05 1 486 106 113 TRP N N 124.29 0.05 1 487 110 117 SER C C 175.24 0.05 1 488 110 117 SER CA C 62.92 0.05 1 489 110 117 SER CB C 64.98 0.05 1 490 111 118 GLU C C 179.15 0.05 1 491 111 118 GLU CA C 59.54 0.05 1 492 111 118 GLU CB C 28.57 0.05 1 493 111 118 GLU CG C 36.68 0.05 1 494 111 118 GLU N N 122.31 0.05 1 495 112 119 GLU C C 176.36 0.05 1 496 112 119 GLU CA C 58.08 0.05 1 497 112 119 GLU CB C 30.24 0.05 1 498 112 119 GLU CG C 37.02 0.05 1 499 112 119 GLU N N 118.92 0.05 1 500 113 120 CYS C C 176.11 0.05 1 501 113 120 CYS CA C 61.50 0.05 1 502 113 120 CYS CB C 26.80 0.05 1 503 113 120 CYS N N 117.09 0.05 1 504 114 121 ASP C C 178.46 0.05 1 505 114 121 ASP CA C 57.34 0.05 1 506 114 121 ASP CB C 41.07 0.05 1 507 114 121 ASP N N 118.82 0.05 1 508 115 122 ARG C C 179.44 0.05 1 509 115 122 ARG CA C 59.65 0.05 1 510 115 122 ARG CB C 30.70 0.05 1 511 115 122 ARG CG C 28.83 0.05 1 512 115 122 ARG CD C 42.55 0.05 1 513 115 122 ARG N N 120.87 0.05 1 514 116 123 ILE C C 177.68 0.05 1 515 116 123 ILE CA C 61.94 0.05 1 516 116 123 ILE CB C 34.72 0.05 1 517 116 123 ILE CG1 C 27.98 0.05 1 518 116 123 ILE CG2 C 18.23 0.05 1 519 116 123 ILE CD1 C 8.76 0.05 1 520 116 123 ILE N N 119.50 0.05 1 521 117 124 SER C C 176.72 0.05 1 522 117 124 SER CA C 62.63 0.05 1 523 117 124 SER CB C 62.66 0.05 1 524 117 124 SER N N 115.89 0.05 1 525 118 125 GLY C C 176.57 0.05 1 526 118 125 GLY CA C 47.09 0.05 1 527 118 125 GLY N N 107.28 0.05 1 528 119 126 LEU C C 179.47 0.05 1 529 119 126 LEU CA C 57.81 0.05 1 530 119 126 LEU CB C 42.31 0.05 1 531 119 126 LEU CG C 27.68 0.05 1 532 119 126 LEU CD1 C 24.46 0.05 1 533 119 126 LEU CD2 C 26.36 0.05 1 534 119 126 LEU N N 124.45 0.05 1 535 120 127 VAL C C 177.38 0.05 1 536 120 127 VAL CA C 67.43 0.05 1 537 120 127 VAL CB C 30.87 0.05 1 538 120 127 VAL CG1 C 22.55 0.05 1 539 120 127 VAL CG2 C 23.47 0.05 1 540 120 127 VAL N N 119.14 0.05 1 541 121 128 ASN C C 178.33 0.05 1 542 121 128 ASN CA C 56.67 0.05 1 543 121 128 ASN CB C 38.56 0.05 1 544 121 128 ASN N N 116.65 0.05 1 545 122 129 GLY C C 176.19 0.05 1 546 122 129 GLY CA C 46.78 0.05 1 547 122 129 GLY N N 105.95 0.05 1 548 123 130 LEU C C 179.06 0.05 1 549 123 130 LEU CA C 56.39 0.05 1 550 123 130 LEU CB C 41.59 0.05 1 551 123 130 LEU CG C 25.47 0.05 1 552 123 130 LEU CD1 C 20.67 0.05 2 553 123 130 LEU N N 121.51 0.05 1 554 124 131 LEU C C 177.88 0.05 1 555 124 131 LEU CA C 56.28 0.05 1 556 124 131 LEU CB C 42.30 0.05 1 557 124 131 LEU CG C 26.78 0.05 1 558 124 131 LEU CD1 C 25.82 0.05 1 559 124 131 LEU CD2 C 23.88 0.05 1 560 124 131 LEU N N 119.08 0.05 1 561 125 132 LYS C C 176.54 0.05 1 562 125 132 LYS CA C 56.47 0.05 1 563 125 132 LYS CB C 32.73 0.05 1 564 125 132 LYS CG C 24.81 0.05 1 565 125 132 LYS CD C 28.98 0.05 1 566 125 132 LYS CE C 42.10 0.05 1 567 125 132 LYS N N 118.60 0.05 1 568 126 133 SER C C 173.59 0.05 1 569 126 133 SER CA C 58.55 0.05 1 570 126 133 SER CB C 63.88 0.05 1 571 126 133 SER N N 116.57 0.05 1 572 127 134 LYS CA C 57.70 0.05 1 573 127 134 LYS CB C 33.48 0.05 1 574 127 134 LYS CG C 24.67 0.05 1 575 127 134 LYS CD C 29.22 0.05 1 576 127 134 LYS CE C 41.07 0.05 1 577 127 134 LYS N N 128.13 0.05 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D HNCACB' '3D HNHA' '3D HCCH-TOCSY' '3D HNHB' '2D PLUSH-TACSY' '4D CCANH' 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 'XRN1 DBM peptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLN C C 175.40 0.05 1 2 3 3 GLN CA C 55.56 0.05 1 3 3 3 GLN CB C 29.19 0.05 1 4 3 3 GLN CG C 33.89 0.05 1 5 4 4 ASP CA C 52.56 0.05 1 6 4 4 ASP CB C 40.87 0.05 1 7 4 4 ASP N N 123.11 0.05 1 8 11 11 ARG C C 175.40 0.05 1 9 11 11 ARG CA C 55.64 0.05 1 10 11 11 ARG CB C 30.12 0.05 1 11 12 12 ALA CA C 50.34 0.05 1 12 12 12 ALA CB C 17.97 0.05 1 13 12 12 ALA N N 126.60 0.05 1 14 16 16 GLY C C 173.96 0.05 1 15 16 16 GLY CA C 45.49 0.05 1 16 17 17 GLN C C 175.43 0.05 1 17 17 17 GLN CA C 55.66 0.05 1 18 17 17 GLN CB C 29.47 0.05 1 19 17 17 GLN CG C 33.73 0.05 1 20 17 17 GLN N N 119.57 0.05 1 21 18 18 MET CA C 53.33 0.05 1 22 18 18 MET CB C 32.70 0.05 1 23 18 18 MET CG C 34.00 0.05 1 24 18 18 MET CE C 16.82 0.05 1 25 18 18 MET N N 123.33 0.05 1 26 19 19 PRO CA C 62.10 0.05 1 27 19 19 PRO CB C 31.84 0.05 1 28 19 19 PRO CG C 26.79 0.05 1 29 19 19 PRO CD C 50.48 0.05 1 30 20 20 ASN C C 174.05 0.05 1 31 20 20 ASN CA C 52.44 0.05 1 32 20 20 ASN CB C 37.77 0.05 1 33 20 20 ASN N N 118.36 0.05 1 34 21 21 LEU CA C 52.51 0.05 1 35 21 21 LEU CB C 40.25 0.05 1 36 21 21 LEU CG C 25.99 0.05 1 37 21 21 LEU CD1 C 23.79 0.05 2 38 21 21 LEU CD2 C 22.32 0.05 2 39 21 21 LEU N N 124.90 0.05 1 40 27 27 PHE C C 177.87 0.05 1 41 28 28 TRP C C 178.94 0.05 1 42 28 28 TRP CA C 58.34 0.05 1 43 28 28 TRP CB C 28.73 0.05 1 44 28 28 TRP N N 117.52 0.05 1 45 29 29 GLN C C 178.01 0.05 1 46 29 29 GLN CA C 59.24 0.05 1 47 29 29 GLN CB C 28.93 0.05 1 48 29 29 GLN CG C 33.95 0.05 1 49 29 29 GLN N N 119.32 0.05 1 50 30 30 GLN C C 178.69 0.05 1 51 30 30 GLN CA C 58.28 0.05 1 52 30 30 GLN CB C 28.45 0.05 1 53 30 30 GLN CG C 34.08 0.05 1 54 30 30 GLN N N 118.18 0.05 1 55 31 31 GLU C C 177.98 0.05 1 56 31 31 GLU CA C 58.76 0.05 1 57 31 31 GLU CB C 29.44 0.05 1 58 31 31 GLU CG C 36.83 0.05 1 59 31 31 GLU N N 119.29 0.05 1 60 32 32 ALA C C 179.04 0.05 1 61 32 32 ALA CA C 54.28 0.05 1 62 32 32 ALA CB C 18.54 0.05 1 63 32 32 ALA N N 121.89 0.05 1 64 33 33 GLN C C 177.13 0.05 1 65 33 33 GLN CA C 57.18 0.05 1 66 33 33 GLN CB C 28.93 0.05 1 67 33 33 GLN CG C 34.11 0.05 1 68 33 33 GLN N N 116.75 0.05 1 69 34 34 LYS CA C 57.35 0.05 1 70 34 34 LYS CB C 32.62 0.05 1 71 34 34 LYS CG C 24.80 0.05 1 72 34 34 LYS CD C 29.05 0.05 1 73 34 34 LYS CE C 42.06 0.05 1 74 34 34 LYS N N 120.08 0.05 1 75 36 36 GLU C C 175.89 0.05 1 76 36 36 GLU CA C 56.77 0.05 1 77 36 36 GLU CB C 30.28 0.05 1 78 36 36 GLU CG C 36.30 0.05 1 79 37 37 ALA C C 176.41 0.05 1 80 37 37 ALA CA C 52.17 0.05 1 81 37 37 ALA CB C 19.06 0.05 1 82 37 37 ALA N N 124.47 0.05 1 83 38 38 LEU CA C 56.68 0.05 1 84 38 38 LEU CB C 43.25 0.05 1 85 38 38 LEU CG C 27.19 0.05 1 86 38 38 LEU CD1 C 25.15 0.05 2 87 38 38 LEU CD2 C 23.52 0.05 2 88 38 38 LEU N N 127.38 0.05 1 stop_ save_