data_27708 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N chemical shift assignment of myristoylated SH4-Unique-SH3 domains or myrUSH3 AAA (2-150; L63A, F64A, G65A) of human SRC ; _BMRB_accession_number 27708 _BMRB_flat_file_name bmr27708.str _Entry_type original _Submission_date 2018-11-30 _Accession_date 2018-11-30 _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 'Le Roux' 'Anabel Lise' . . 2 Mohammad Irrem-Laareb . . 3 Mateos Borja . . 4 Arbesu Miguel . . 5 Gairi Margarida . . 6 Khan Farman . . 7 Teixeira Joao M.C. . 8 Pons Miquel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 169 "13C chemical shifts" 549 "15N chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-14 update BMRB 'update entry citation' 2019-01-02 original author 'original release' stop_ _Original_release_date 2018-11-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A myristoyl binding site in the SH3 domain modulates c-Src membrane anchoring ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30690395 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Le Roux' 'Anabel Lise' . . 2 Mohammad Irrem-Laareb . . 3 Mateos Borja . . 4 Arbesu Miguel . . 5 Gairi Margarida . . 6 Khan Farman . . 7 Teixeira Joao M.C. . 8 Pons Miquel . . stop_ _Journal_abbreviation iScience _Journal_volume 12 _Journal_issue . _Journal_ISSN 2589-0042 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 194 _Page_last 203 _Year 2019 _Details . loop_ _Keyword 'MyrUSH3 AAA' NMR c-Src stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'myrUSH3 AAA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'myrUSH3 AAA' $myrUSH3_AAA 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_myrUSH3_AAA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common myrUSH3_AAA _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'non-receptor protein tyrosine kinase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; mGSNKSKPKNASQRRRSLEP AENVHGAGGGAFPASQTPSK PASADGHRGPSAAFAPAAAE PKAAAGFNSSDTVTSPQRAG PLAGGVTTFVALYDYESRTE TDLSFKKGERLQIVNNTEGD WWLAHSLSTGQTGYIPSNYV APSDSIQAEEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 SER 4 4 ASN 5 5 LYS 6 6 SER 7 7 LYS 8 8 PRO 9 9 LYS 10 10 ASN 11 11 ALA 12 12 SER 13 13 GLN 14 14 ARG 15 15 ARG 16 16 ARG 17 17 SER 18 18 LEU 19 19 GLU 20 20 PRO 21 21 ALA 22 22 GLU 23 23 ASN 24 24 VAL 25 25 HIS 26 26 GLY 27 27 ALA 28 28 GLY 29 29 GLY 30 30 GLY 31 31 ALA 32 32 PHE 33 33 PRO 34 34 ALA 35 35 SER 36 36 GLN 37 37 THR 38 38 PRO 39 39 SER 40 40 LYS 41 41 PRO 42 42 ALA 43 43 SER 44 44 ALA 45 45 ASP 46 46 GLY 47 47 HIS 48 48 ARG 49 49 GLY 50 50 PRO 51 51 SER 52 52 ALA 53 53 ALA 54 54 PHE 55 55 ALA 56 56 PRO 57 57 ALA 58 58 ALA 59 59 ALA 60 60 GLU 61 61 PRO 62 62 LYS 63 63 ALA 64 64 ALA 65 65 ALA 66 66 GLY 67 67 PHE 68 68 ASN 69 69 SER 70 70 SER 71 71 ASP 72 72 THR 73 73 VAL 74 74 THR 75 75 SER 76 76 PRO 77 77 GLN 78 78 ARG 79 79 ALA 80 80 GLY 81 81 PRO 82 82 LEU 83 83 ALA 84 84 GLY 85 85 GLY 86 86 VAL 87 87 THR 88 88 THR 89 89 PHE 90 90 VAL 91 91 ALA 92 92 LEU 93 93 TYR 94 94 ASP 95 95 TYR 96 96 GLU 97 97 SER 98 98 ARG 99 99 THR 100 100 GLU 101 101 THR 102 102 ASP 103 103 LEU 104 104 SER 105 105 PHE 106 106 LYS 107 107 LYS 108 108 GLY 109 109 GLU 110 110 ARG 111 111 LEU 112 112 GLN 113 113 ILE 114 114 VAL 115 115 ASN 116 116 ASN 117 117 THR 118 118 GLU 119 119 GLY 120 120 ASP 121 121 TRP 122 122 TRP 123 123 LEU 124 124 ALA 125 125 HIS 126 126 SER 127 127 LEU 128 128 SER 129 129 THR 130 130 GLY 131 131 GLN 132 132 THR 133 133 GLY 134 134 TYR 135 135 ILE 136 136 PRO 137 137 SER 138 138 ASN 139 139 TYR 140 140 VAL 141 141 ALA 142 142 PRO 143 143 SER 144 144 ASP 145 145 SER 146 146 ILE 147 147 GLN 148 148 ALA 149 149 GLU 150 150 GLU 151 151 HIS 152 152 HIS 153 153 HIS 154 154 HIS 155 155 HIS 156 156 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UniProt P12931 'SRC human' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic $myrUSH3_AAA Human 9606 Eukaryota Metazoa Homo sapiens 'Isoform 1 / 62LFG65 to AAA mutant' SRC stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $myrUSH3_AAA 'recombinant technology' . Escherichia coli BL21 BL21(DE3)pLysS pETDuet-1 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $myrUSH3_AAA 135 uM 120 150 '[U-13C; U-15N]' 'sodium phosphate' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TANSY _Saveframe_category software _Name TANSY _Version . loop_ _Vendor _Address _Electronic_address 'TANSY-Vladislav Orekhov et al.' 'Swedish NMR Centre, University of Gothenburg, Gothenburg, Sweden' vladislav.orekhov@nmr.gu.se stop_ loop_ _Task 'collection, processing, analysis, and automated backbone assignment' stop_ _Details ; TANSY (Targeted Acquisition NMR Spectroscopy) consists of 2 modules: an acquisition module (AM) implemented in Topspin (Bruker) spectrometer software, and a processing and analysis module (PAM), which uses MDDNMR and NMRPipe programs for processing, and AutoAssign for automated backbone assignment (REF: L. Isaksson et al, PLOS ONE, 2013, Vol8, Issue 5, e62947) ; 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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 50 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; For referencing heteronuclei chemical shifts we have used the SSP program, based on a method found to be highly effective for both disordered and folded proteins (J. A. Marsh et al, Protein Sci. 2006, 15,12, 2795) ; 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 na C 13 carbon ppm 0.00 internal indirect . . . 1 water H 1 protons ppm 4.78 internal direct . . . 1.000000000 na N 15 nitrogen ppm 0.00 internal indirect . . . 1 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_ _Software_label $TANSY stop_ loop_ _Experiment_label '3D HNCO' '3D HN(CO)CA' '3D HNCA' '3D HN(CO)CACB' '3D HNCACB' '3D HN(CA)CO' 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 'myrUSH3 AAA' _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 8 8 PRO C C 176.98 0.1 1 2 8 8 PRO CA C 63.05 0.1 1 3 8 8 PRO CB C 32.27 0.1 1 4 9 9 LYS H H 8.4 0.1 1 5 9 9 LYS C C 176.48 0.1 1 6 9 9 LYS CA C 56.55 0.1 1 7 9 9 LYS CB C 33.07 0.1 1 8 9 9 LYS N N 121.42 0.1 1 9 10 10 ASN H H 8.19 0.1 1 10 10 10 ASN C C 176.28 0.1 1 11 10 10 ASN CA C 54.05 0.1 1 12 10 10 ASN CB C 41.57 0.1 1 13 10 10 ASN N N 120.82 0.1 1 14 11 11 ALA H H 8.32 0.1 1 15 11 11 ALA C C 178.18 0.1 1 16 11 11 ALA CA C 52.95 0.1 1 17 11 11 ALA CB C 19.07 0.1 1 18 11 11 ALA N N 124.82 0.1 1 19 12 12 SER H H 8.29 0.1 1 20 12 12 SER C C 174.98 0.1 1 21 12 12 SER CA C 59.05 0.1 1 22 12 12 SER CB C 63.77 0.1 1 23 12 12 SER N N 114.42 0.1 1 24 13 13 GLN H H 8.11 0.1 1 25 13 13 GLN C C 175.98 0.1 1 26 13 13 GLN N N 121.22 0.1 1 27 20 20 PRO C C 176.78 0.1 1 28 20 20 PRO CA C 63.25 0.1 1 29 20 20 PRO CB C 32.17 0.1 1 30 21 21 ALA H H 8.32 0.1 1 31 21 21 ALA C C 177.78 0.1 1 32 21 21 ALA CA C 52.45 0.1 1 33 21 21 ALA CB C 19.37 0.1 1 34 21 21 ALA N N 123.62 0.1 1 35 22 22 GLU H H 8.26 0.1 1 36 22 22 GLU C C 176.18 0.1 1 37 22 22 GLU CA C 56.55 0.1 1 38 22 22 GLU CB C 30.47 0.1 1 39 22 22 GLU N N 118.92 0.1 1 40 23 23 ASN H H 8.31 0.1 1 41 23 23 ASN C C 175.18 0.1 1 42 23 23 ASN CA C 53.05 0.1 1 43 23 23 ASN CB C 38.87 0.1 1 44 23 23 ASN N N 119.42 0.1 1 45 24 24 VAL H H 7.92 0.1 1 46 24 24 VAL C C 175.98 0.1 1 47 24 24 VAL CA C 62.55 0.1 1 48 24 24 VAL CB C 32.57 0.1 1 49 24 24 VAL N N 119.72 0.1 1 50 25 25 HIS H H 8.27 0.1 1 51 25 25 HIS C C 175.88 0.1 1 52 25 25 HIS CA C 56.15 0.1 1 53 25 25 HIS CB C 30.57 0.1 1 54 25 25 HIS N N 122.02 0.1 1 55 26 26 GLY H H 8.2 0.1 1 56 26 26 GLY C C 173.88 0.1 1 57 26 26 GLY CA C 45.25 0.1 1 58 26 26 GLY N N 109.92 0.1 1 59 27 27 ALA H H 8.19 0.1 1 60 27 27 ALA C C 178.38 0.1 1 61 27 27 ALA CA C 52.55 0.1 1 62 27 27 ALA CB C 19.37 0.1 1 63 27 27 ALA N N 123.72 0.1 1 64 28 28 GLY H H 8.39 0.1 1 65 28 28 GLY C C 174.88 0.1 1 66 28 28 GLY CA C 45.35 0.1 1 67 28 28 GLY N N 108.02 0.1 1 68 29 29 GLY H H 8.2 0.1 1 69 29 29 GLY C C 174.58 0.1 1 70 29 29 GLY CA C 45.25 0.1 1 71 29 29 GLY N N 108.42 0.1 1 72 30 30 GLY H H 8.16 0.1 1 73 30 30 GLY C C 173.48 0.1 1 74 30 30 GLY CA C 44.95 0.1 1 75 30 30 GLY N N 108.32 0.1 1 76 31 31 ALA H H 7.97 0.1 1 77 31 31 ALA C C 176.98 0.1 1 78 31 31 ALA CA C 52.15 0.1 1 79 31 31 ALA CB C 19.37 0.1 1 80 31 31 ALA N N 123.12 0.1 1 81 32 32 PHE H H 8.07 0.1 1 82 32 32 PHE C C 173.78 0.1 1 83 32 32 PHE CA C 55.45 0.1 1 84 32 32 PHE CB C 39.07 0.1 1 85 32 32 PHE N N 119.82 0.1 1 86 33 33 PRO C C 176.68 0.1 1 87 33 33 PRO CA C 63.15 0.1 1 88 33 33 PRO CB C 32.07 0.1 1 89 34 34 ALA H H 8.31 0.1 1 90 34 34 ALA C C 177.88 0.1 1 91 34 34 ALA CA C 52.65 0.1 1 92 34 34 ALA CB C 19.17 0.1 1 93 34 34 ALA N N 124.12 0.1 1 94 35 35 SER H H 8.16 0.1 1 95 35 35 SER C C 174.48 0.1 1 96 35 35 SER CA C 58.25 0.1 1 97 35 35 SER CB C 63.87 0.1 1 98 35 35 SER N N 114.12 0.1 1 99 36 36 GLN H H 8.29 0.1 1 100 36 36 GLN C C 175.68 0.1 1 101 36 36 GLN CA C 55.55 0.1 1 102 36 36 GLN CB C 29.67 0.1 1 103 36 36 GLN N N 121.72 0.1 1 104 37 37 THR H H 8.16 0.1 1 105 37 37 THR C C 172.68 0.1 1 106 37 37 THR CA C 59.75 0.1 1 107 37 37 THR CB C 69.87 0.1 1 108 37 37 THR N N 117.82 0.1 1 109 41 41 PRO C C 176.58 0.1 1 110 41 41 PRO CA C 62.85 0.1 1 111 41 41 PRO CB C 32.17 0.1 1 112 42 42 ALA H H 8.41 0.1 1 113 42 42 ALA C C 177.88 0.1 1 114 42 42 ALA CA C 52.45 0.1 1 115 42 42 ALA CB C 19.27 0.1 1 116 42 42 ALA N N 124.42 0.1 1 117 43 43 SER H H 8.18 0.1 1 118 43 43 SER C C 174.48 0.1 1 119 43 43 SER CA C 58.05 0.1 1 120 43 43 SER CB C 64.07 0.1 1 121 43 43 SER N N 114.52 0.1 1 122 44 44 ALA H H 8.36 0.1 1 123 44 44 ALA C C 177.38 0.1 1 124 44 44 ALA CA C 52.65 0.1 1 125 44 44 ALA CB C 19.27 0.1 1 126 44 44 ALA N N 125.92 0.1 1 127 45 45 ASP H H 8.12 0.1 1 128 45 45 ASP C C 176.78 0.1 1 129 45 45 ASP CA C 54.35 0.1 1 130 45 45 ASP CB C 41.37 0.1 1 131 45 45 ASP N N 118.72 0.1 1 132 46 46 GLY H H 8.15 0.1 1 133 46 46 GLY C C 174.08 0.1 1 134 46 46 GLY CA C 45.35 0.1 1 135 46 46 GLY N N 108.52 0.1 1 136 47 47 HIS C C 175.28 0.1 1 137 47 47 HIS CA C 56.35 0.1 1 138 47 47 HIS CB C 30.47 0.1 1 139 48 48 ARG H H 8.2 0.1 1 140 48 48 ARG C C 176.18 0.1 1 141 48 48 ARG CA C 55.85 0.1 1 142 48 48 ARG CB C 31.07 0.1 1 143 48 48 ARG N N 122.32 0.1 1 144 49 49 GLY H H 8.12 0.1 1 145 49 49 GLY C C 171.68 0.1 1 146 49 49 GLY CA C 44.35 0.1 1 147 49 49 GLY N N 109.62 0.1 1 148 50 50 PRO C C 177.28 0.1 1 149 50 50 PRO CA C 63.25 0.1 1 150 50 50 PRO CB C 32.27 0.1 1 151 51 51 SER H H 8.34 0.1 1 152 51 51 SER C C 174.38 0.1 1 153 51 51 SER CA C 58.35 0.1 1 154 51 51 SER CB C 63.87 0.1 1 155 51 51 SER N N 115.82 0.1 1 156 52 52 ALA H H 8.17 0.1 1 157 52 52 ALA C C 177.18 0.1 1 158 52 52 ALA CA C 52.45 0.1 1 159 52 52 ALA CB C 19.37 0.1 1 160 52 52 ALA N N 125.62 0.1 1 161 53 53 ALA H H 8.01 0.1 1 162 53 53 ALA C C 177.18 0.1 1 163 53 53 ALA CA C 52.35 0.1 1 164 53 53 ALA CB C 19.27 0.1 1 165 53 53 ALA N N 122.22 0.1 1 166 54 54 PHE H H 7.91 0.1 1 167 54 54 PHE C C 174.78 0.1 1 168 54 54 PHE CA C 57.15 0.1 1 169 54 54 PHE CB C 39.77 0.1 1 170 54 54 PHE N N 118.72 0.1 1 171 55 55 ALA H H 7.98 0.1 1 172 55 55 ALA C C 174.68 0.1 1 173 55 55 ALA CA C 50.05 0.1 1 174 55 55 ALA CB C 18.67 0.1 1 175 55 55 ALA N N 126.92 0.1 1 176 61 61 PRO C C 176.88 0.1 1 177 61 61 PRO CA C 63.15 0.1 1 178 61 61 PRO CB C 32.17 0.1 1 179 62 62 LYS H H 8.29 0.1 1 180 62 62 LYS C C 176.38 0.1 1 181 62 62 LYS CA C 56.05 0.1 1 182 62 62 LYS CB C 33.07 0.1 1 183 62 62 LYS N N 121.12 0.1 1 184 63 63 ALA H H 8.19 0.1 1 185 63 63 ALA C C 177.38 0.1 1 186 63 63 ALA CA C 52.25 0.1 1 187 63 63 ALA CB C 19.37 0.1 1 188 63 63 ALA N N 125.12 0.1 1 189 64 64 ALA H H 8.17 0.1 1 190 64 64 ALA C C 177.38 0.1 1 191 64 64 ALA CA C 52.25 0.1 1 192 64 64 ALA CB C 19.27 0.1 1 193 64 64 ALA N N 123.42 0.1 1 194 65 65 ALA H H 8.14 0.1 1 195 65 65 ALA C C 178.08 0.1 1 196 65 65 ALA CA C 52.45 0.1 1 197 65 65 ALA CB C 19.37 0.1 1 198 65 65 ALA N N 123.02 0.1 1 199 66 66 GLY H H 8.18 0.1 1 200 66 66 GLY C C 173.78 0.1 1 201 66 66 GLY CA C 45.05 0.1 1 202 66 66 GLY N N 107.52 0.1 1 203 67 67 PHE H H 7.99 0.1 1 204 67 67 PHE C C 175.38 0.1 1 205 67 67 PHE CA C 57.75 0.1 1 206 67 67 PHE CB C 39.77 0.1 1 207 67 67 PHE N N 119.72 0.1 1 208 68 68 ASN H H 8.36 0.1 1 209 68 68 ASN C C 174.98 0.1 1 210 68 68 ASN CA C 52.85 0.1 1 211 68 68 ASN CB C 39.17 0.1 1 212 68 68 ASN N N 120.82 0.1 1 213 69 69 SER H H 8.24 0.1 1 214 69 69 SER C C 174.78 0.1 1 215 69 69 SER CA C 58.55 0.1 1 216 69 69 SER CB C 63.87 0.1 1 217 69 69 SER N N 116.62 0.1 1 218 70 70 SER H H 8.3 0.1 1 219 70 70 SER C C 174.28 0.1 1 220 70 70 SER CA C 58.65 0.1 1 221 70 70 SER CB C 63.87 0.1 1 222 70 70 SER N N 117.12 0.1 1 223 71 71 ASP H H 8.18 0.1 1 224 71 71 ASP C C 176.28 0.1 1 225 71 71 ASP CA C 54.45 0.1 1 226 71 71 ASP CB C 41.17 0.1 1 227 71 71 ASP N N 121.82 0.1 1 228 72 72 THR H H 7.98 0.1 1 229 72 72 THR C C 174.58 0.1 1 230 72 72 THR CA C 61.95 0.1 1 231 72 72 THR CB C 69.87 0.1 1 232 72 72 THR N N 113.92 0.1 1 233 73 73 VAL H H 8.06 0.1 1 234 73 73 VAL C C 176.28 0.1 1 235 73 73 VAL CA C 62.45 0.1 1 236 73 73 VAL CB C 32.77 0.1 1 237 73 73 VAL N N 122.32 0.1 1 238 74 74 THR H H 8.15 0.1 1 239 74 74 THR C C 174.28 0.1 1 240 74 74 THR CA C 61.65 0.1 1 241 74 74 THR CB C 69.87 0.1 1 242 74 74 THR N N 117.42 0.1 1 243 75 75 SER H H 8.18 0.1 1 244 75 75 SER C C 172.68 0.1 1 245 75 75 SER CA C 56.35 0.1 1 246 75 75 SER CB C 63.57 0.1 1 247 75 75 SER N N 119.22 0.1 1 248 76 76 PRO C C 176.88 0.1 1 249 76 76 PRO CA C 63.35 0.1 1 250 76 76 PRO CB C 32.17 0.1 1 251 77 77 GLN H H 8.33 0.1 1 252 77 77 GLN C C 175.88 0.1 1 253 77 77 GLN CA C 55.85 0.1 1 254 77 77 GLN CB C 29.47 0.1 1 255 77 77 GLN N N 119.92 0.1 1 256 78 78 ARG H H 8.22 0.1 1 257 78 78 ARG C C 175.58 0.1 1 258 78 78 ARG CA C 55.75 0.1 1 259 78 78 ARG CB C 31.07 0.1 1 260 78 78 ARG N N 122.12 0.1 1 261 79 79 ALA H H 8.24 0.1 1 262 79 79 ALA C C 177.58 0.1 1 263 79 79 ALA CA C 52.15 0.1 1 264 79 79 ALA CB C 19.77 0.1 1 265 79 79 ALA N N 125.12 0.1 1 266 80 80 GLY H H 8.12 0.1 1 267 80 80 GLY C C 171.88 0.1 1 268 80 80 GLY CA C 44.45 0.1 1 269 80 80 GLY N N 108.22 0.1 1 270 81 81 PRO C C 177.08 0.1 1 271 81 81 PRO CA C 63.15 0.1 1 272 81 81 PRO CB C 32.27 0.1 1 273 82 82 LEU H H 8.25 0.1 1 274 82 82 LEU C C 177.28 0.1 1 275 82 82 LEU CA C 54.95 0.1 1 276 82 82 LEU CB C 42.27 0.1 1 277 82 82 LEU N N 121.32 0.1 1 278 83 83 ALA H H 8.12 0.1 1 279 83 83 ALA C C 177.88 0.1 1 280 83 83 ALA CA C 52.45 0.1 1 281 83 83 ALA CB C 19.27 0.1 1 282 83 83 ALA N N 124.52 0.1 1 283 84 84 GLY H H 8.22 0.1 1 284 84 84 GLY C C 174.58 0.1 1 285 84 84 GLY CA C 45.25 0.1 1 286 84 84 GLY N N 107.62 0.1 1 287 85 85 GLY H H 8.12 0.1 1 288 85 85 GLY C C 177.08 0.1 1 289 85 85 GLY CA C 45.15 0.1 1 290 85 85 GLY N N 108.22 0.1 1 291 86 86 VAL H H 7.9 0.1 1 292 86 86 VAL C C 176.18 0.1 1 293 86 86 VAL CA C 61.95 0.1 1 294 86 86 VAL CB C 33.17 0.1 1 295 86 86 VAL N N 118.72 0.1 1 296 87 87 THR H H 8.35 0.1 1 297 87 87 THR C C 173.98 0.1 1 298 87 87 THR CA C 62.15 0.1 1 299 87 87 THR CB C 70.17 0.1 1 300 87 87 THR N N 118.42 0.1 1 301 88 88 THR H H 8.23 0.1 1 302 88 88 THR C C 173.08 0.1 1 303 88 88 THR CA C 62.15 0.1 1 304 88 88 THR CB C 70.27 0.1 1 305 88 88 THR N N 119.02 0.1 1 306 89 89 PHE H H 9.38 0.1 1 307 89 89 PHE C C 173.68 0.1 1 308 89 89 PHE CA C 56.45 0.1 1 309 89 89 PHE CB C 42.57 0.1 1 310 89 89 PHE N N 126.62 0.1 1 311 90 90 VAL H H 9.4 0.1 1 312 90 90 VAL C C 175.08 0.1 1 313 90 90 VAL CA C 59.25 0.1 1 314 90 90 VAL CB C 35.17 0.1 1 315 90 90 VAL N N 118.72 0.1 1 316 91 91 ALA H H 8.46 0.1 1 317 91 91 ALA C C 179.38 0.1 1 318 91 91 ALA CA C 52.35 0.1 1 319 91 91 ALA CB C 21.37 0.1 1 320 91 91 ALA N N 126.42 0.1 1 321 92 92 LEU C C 174.98 0.1 1 322 92 92 LEU CA C 55.55 0.1 1 323 92 92 LEU CB C 43.07 0.1 1 324 93 93 TYR H H 7.07 0.1 1 325 93 93 TYR C C 173.48 0.1 1 326 93 93 TYR CA C 53.65 0.1 1 327 93 93 TYR CB C 42.87 0.1 1 328 93 93 TYR N N 111.82 0.1 1 329 94 94 ASP H H 8.21 0.1 1 330 94 94 ASP C C 175.78 0.1 1 331 94 94 ASP CA C 54.45 0.1 1 332 94 94 ASP CB C 42.17 0.1 1 333 94 94 ASP N N 117.22 0.1 1 334 95 95 TYR H H 8.52 0.1 1 335 95 95 TYR C C 173.38 0.1 1 336 95 95 TYR CA C 58.25 0.1 1 337 95 95 TYR CB C 42.17 0.1 1 338 95 95 TYR N N 120.82 0.1 1 339 96 96 GLU H H 7.34 0.1 1 340 96 96 GLU C C 173.88 0.1 1 341 96 96 GLU CA C 53.75 0.1 1 342 96 96 GLU CB C 30.87 0.1 1 343 96 96 GLU N N 127.72 0.1 1 344 97 97 SER H H 8.09 0.1 1 345 97 97 SER C C 175.18 0.1 1 346 97 97 SER CA C 58.05 0.1 1 347 97 97 SER CB C 63.87 0.1 1 348 97 97 SER N N 117.82 0.1 1 349 98 98 ARG H H 9.65 0.1 1 350 98 98 ARG C C 176.48 0.1 1 351 98 98 ARG CA C 55.75 0.1 1 352 98 98 ARG CB C 32.07 0.1 1 353 98 98 ARG N N 124.42 0.1 1 354 99 99 THR H H 8.32 0.1 1 355 99 99 THR C C 174.78 0.1 1 356 99 99 THR CA C 60.05 0.1 1 357 99 99 THR CB C 70.97 0.1 1 358 99 99 THR N N 113.52 0.1 1 359 100 100 GLU H H 8.8 0.1 1 360 100 100 GLU C C 177.38 0.1 1 361 100 100 GLU CA C 58.45 0.1 1 362 100 100 GLU CB C 30.07 0.1 1 363 100 100 GLU N N 119.42 0.1 1 364 101 101 THR H H 7.67 0.1 1 365 101 101 THR C C 175.18 0.1 1 366 101 101 THR CA C 61.35 0.1 1 367 101 101 THR CB C 69.77 0.1 1 368 101 101 THR N N 105.52 0.1 1 369 102 102 ASP H H 7.82 0.1 1 370 102 102 ASP C C 175.08 0.1 1 371 102 102 ASP CA C 53.55 0.1 1 372 102 102 ASP CB C 42.17 0.1 1 373 102 102 ASP N N 123.12 0.1 1 374 103 103 LEU H H 8.55 0.1 1 375 103 103 LEU C C 175.18 0.1 1 376 103 103 LEU CA C 53.85 0.1 1 377 103 103 LEU CB C 45.07 0.1 1 378 103 103 LEU N N 123.92 0.1 1 379 104 104 SER H H 7.92 0.1 1 380 104 104 SER C C 173.78 0.1 1 381 104 104 SER CA C 58.05 0.1 1 382 104 104 SER CB C 64.77 0.1 1 383 104 104 SER N N 116.92 0.1 1 384 105 105 PHE H H 8.53 0.1 1 385 105 105 PHE C C 173.58 0.1 1 386 105 105 PHE CA C 56.15 0.1 1 387 105 105 PHE CB C 40.57 0.1 1 388 105 105 PHE N N 116.62 0.1 1 389 106 106 LYS H H 8.58 0.1 1 390 106 106 LYS C C 175.98 0.1 1 391 106 106 LYS CA C 52.95 0.1 1 392 106 106 LYS CB C 35.47 0.1 1 393 106 106 LYS N N 119.32 0.1 1 394 107 107 LYS H H 9.13 0.1 1 395 107 107 LYS C C 177.38 0.1 1 396 107 107 LYS CA C 58.65 0.1 1 397 107 107 LYS CB C 32.67 0.1 1 398 107 107 LYS N N 120.82 0.1 1 399 108 108 GLY H H 8.92 0.1 1 400 108 108 GLY C C 173.88 0.1 1 401 108 108 GLY CA C 44.85 0.1 1 402 108 108 GLY N N 114.72 0.1 1 403 109 109 GLU H H 8.32 0.1 1 404 109 109 GLU C C 174.98 0.1 1 405 109 109 GLU CA C 58.35 0.1 1 406 109 109 GLU CB C 31.57 0.1 1 407 109 109 GLU N N 123.42 0.1 1 408 110 110 ARG H H 8.23 0.1 1 409 110 110 ARG C C 175.38 0.1 1 410 110 110 ARG CA C 55.35 0.1 1 411 110 110 ARG CB C 31.67 0.1 1 412 110 110 ARG N N 121.82 0.1 1 413 111 111 LEU H H 9.09 0.1 1 414 111 111 LEU C C 175.18 0.1 1 415 111 111 LEU CA C 53.45 0.1 1 416 111 111 LEU CB C 46.07 0.1 1 417 111 111 LEU N N 123.22 0.1 1 418 112 112 GLN H H 9.13 0.1 1 419 112 112 GLN C C 175.48 0.1 1 420 112 112 GLN CA C 54.15 0.1 1 421 112 112 GLN CB C 31.07 0.1 1 422 112 112 GLN N N 121.52 0.1 1 423 113 113 ILE H H 9 0.1 1 424 113 113 ILE C C 175.58 0.1 1 425 113 113 ILE CA C 59.25 0.1 1 426 113 113 ILE CB C 35.57 0.1 1 427 113 113 ILE N N 125.52 0.1 1 428 114 114 VAL H H 8.66 0.1 1 429 114 114 VAL C C 175.88 0.1 1 430 114 114 VAL CA C 63.35 0.1 1 431 114 114 VAL CB C 32.87 0.1 1 432 114 114 VAL N N 126.82 0.1 1 433 115 115 ASN H H 7.64 0.1 1 434 115 115 ASN C C 173.98 0.1 1 435 115 115 ASN CA C 53.55 0.1 1 436 115 115 ASN CB C 40.67 0.1 1 437 115 115 ASN N N 116.12 0.1 1 438 116 116 ASN H H 8.3 0.1 1 439 116 116 ASN C C 175.28 0.1 1 440 116 116 ASN CA C 52.05 0.1 1 441 116 116 ASN CB C 37.17 0.1 1 442 116 116 ASN N N 122.82 0.1 1 443 117 117 THR H H 7.84 0.1 1 444 117 117 THR C C 175.18 0.1 1 445 117 117 THR CA C 63.25 0.1 1 446 117 117 THR CB C 69.67 0.1 1 447 117 117 THR N N 111.22 0.1 1 448 118 118 GLU H H 8.47 0.1 1 449 118 118 GLU C C 176.58 0.1 1 450 118 118 GLU CA C 55.95 0.1 1 451 118 118 GLU CB C 30.37 0.1 1 452 118 118 GLU N N 121.42 0.1 1 453 119 119 GLY H H 8.29 0.1 1 454 119 119 GLY C C 174.28 0.1 1 455 119 119 GLY CA C 45.75 0.1 1 456 119 119 GLY N N 108.12 0.1 1 457 120 120 ASP H H 8.51 0.1 1 458 120 120 ASP C C 175.68 0.1 1 459 120 120 ASP CA C 55.25 0.1 1 460 120 120 ASP CB C 41.27 0.1 1 461 120 120 ASP N N 118.32 0.1 1 462 121 121 TRP H H 7.67 0.1 1 463 121 121 TRP C C 175.28 0.1 1 464 121 121 TRP CA C 55.85 0.1 1 465 121 121 TRP CB C 30.97 0.1 1 466 121 121 TRP N N 120.42 0.1 1 467 122 122 TRP H H 9.08 0.1 1 468 122 122 TRP C C 175.08 0.1 1 469 122 122 TRP CA C 52.65 0.1 1 470 122 122 TRP CB C 32.37 0.1 1 471 122 122 TRP N N 124.12 0.1 1 472 123 123 LEU H H 8.78 0.1 1 473 123 123 LEU C C 174.78 0.1 1 474 123 123 LEU CA C 55.05 0.1 1 475 123 123 LEU CB C 42.67 0.1 1 476 123 123 LEU N N 124.92 0.1 1 477 124 124 ALA H H 9.03 0.1 1 478 124 124 ALA C C 173.48 0.1 1 479 124 124 ALA CA C 50.45 0.1 1 480 124 124 ALA CB C 25.57 0.1 1 481 124 124 ALA N N 130.92 0.1 1 482 125 125 HIS H H 9.03 0.1 1 483 125 125 HIS C C 174.98 0.1 1 484 125 125 HIS CA C 53.55 0.1 1 485 125 125 HIS CB C 32.57 0.1 1 486 125 125 HIS N N 117.72 0.1 1 487 126 126 SER H H 8.71 0.1 1 488 126 126 SER C C 176.38 0.1 1 489 126 126 SER CA C 57.25 0.1 1 490 126 126 SER CB C 63.37 0.1 1 491 126 126 SER N N 119.32 0.1 1 492 127 127 LEU H H 8.66 0.1 1 493 127 127 LEU C C 178.08 0.1 1 494 127 127 LEU CA C 56.35 0.1 1 495 127 127 LEU CB C 40.97 0.1 1 496 127 127 LEU N N 129.22 0.1 1 497 128 128 SER H H 8.39 0.1 1 498 128 128 SER C C 175.98 0.1 1 499 128 128 SER CA C 60.55 0.1 1 500 128 128 SER CB C 63.77 0.1 1 501 128 128 SER N N 113.92 0.1 1 502 129 129 THR H H 8.07 0.1 1 503 129 129 THR C C 176.58 0.1 1 504 129 129 THR CA C 61.55 0.1 1 505 129 129 THR CB C 71.27 0.1 1 506 129 129 THR N N 108.02 0.1 1 507 130 130 GLY H H 7.83 0.1 1 508 130 130 GLY C C 173.58 0.1 1 509 130 130 GLY CA C 45.85 0.1 1 510 130 130 GLY N N 110.82 0.1 1 511 131 131 GLN H H 7.35 0.1 1 512 131 131 GLN C C 174.28 0.1 1 513 131 131 GLN CA C 55.35 0.1 1 514 131 131 GLN CB C 30.87 0.1 1 515 131 131 GLN N N 118.62 0.1 1 516 132 132 THR H H 8.47 0.1 1 517 132 132 THR C C 174.28 0.1 1 518 132 132 THR CA C 60.55 0.1 1 519 132 132 THR CB C 72.07 0.1 1 520 132 132 THR N N 116.32 0.1 1 521 133 133 GLY C C 171.28 0.1 1 522 133 133 GLY CA C 45.45 0.1 1 523 134 134 TYR H H 8.91 0.1 1 524 134 134 TYR C C 176.38 0.1 1 525 134 134 TYR CA C 60.05 0.1 1 526 134 134 TYR CB C 40.47 0.1 1 527 134 134 TYR N N 119.32 0.1 1 528 135 135 ILE H H 9.41 0.1 1 529 135 135 ILE C C 172.18 0.1 1 530 135 135 ILE CA C 56.85 0.1 1 531 135 135 ILE CB C 40.47 0.1 1 532 135 135 ILE N N 112.32 0.1 1 533 138 138 ASN C C 175.48 0.1 1 534 138 138 ASN CA C 53.25 0.1 1 535 138 138 ASN CB C 36.47 0.1 1 536 139 139 TYR H H 7.84 0.1 1 537 139 139 TYR C C 174.88 0.1 1 538 139 139 TYR CA C 58.45 0.1 1 539 139 139 TYR CB C 39.17 0.1 1 540 139 139 TYR N N 119.32 0.1 1 541 140 140 VAL H H 7.06 0.1 1 542 140 140 VAL C C 173.78 0.1 1 543 140 140 VAL CA C 58.35 0.1 1 544 140 140 VAL CB C 36.57 0.1 1 545 140 140 VAL N N 108.32 0.1 1 546 141 141 ALA H H 8.66 0.1 1 547 141 141 ALA C C 173.78 0.1 1 548 141 141 ALA CA C 49.65 0.1 1 549 141 141 ALA CB C 21.57 0.1 1 550 141 141 ALA N N 121.72 0.1 1 551 143 143 SER C C 174.38 0.1 1 552 143 143 SER CA C 59.35 0.1 1 553 143 143 SER CB C 63.57 0.1 1 554 144 144 ASP H H 8.28 0.1 1 555 144 144 ASP C C 176.18 0.1 1 556 144 144 ASP CA C 54.25 0.1 1 557 144 144 ASP CB C 40.87 0.1 1 558 144 144 ASP N N 120.72 0.1 1 559 145 145 SER H H 7.94 0.1 1 560 145 145 SER C C 174.38 0.1 1 561 145 145 SER CA C 58.45 0.1 1 562 145 145 SER CB C 64.27 0.1 1 563 145 145 SER N N 114.72 0.1 1 564 146 146 ILE H H 7.86 0.1 1 565 146 146 ILE C C 176.28 0.1 1 566 146 146 ILE CA C 61.05 0.1 1 567 146 146 ILE CB C 38.57 0.1 1 568 146 146 ILE N N 122.02 0.1 1 569 147 147 GLN H H 8.31 0.1 1 570 147 147 GLN C C 175.68 0.1 1 571 147 147 GLN CA C 55.85 0.1 1 572 147 147 GLN CB C 29.37 0.1 1 573 147 147 GLN N N 123.72 0.1 1 574 148 148 ALA H H 8.2 0.1 1 575 148 148 ALA C C 177.68 0.1 1 576 148 148 ALA CA C 52.65 0.1 1 577 148 148 ALA CB C 19.37 0.1 1 578 148 148 ALA N N 124.92 0.1 1 579 149 149 GLU H H 8.22 0.1 1 580 149 149 GLU C C 176.48 0.1 1 581 149 149 GLU CA C 56.55 0.1 1 582 149 149 GLU CB C 30.37 0.1 1 583 149 149 GLU N N 119.72 0.1 1 584 150 150 GLU H H 8.26 0.1 1 585 150 150 GLU C C 176.18 0.1 1 586 150 150 GLU CA C 56.55 0.1 1 587 150 150 GLU CB C 30.37 0.1 1 588 150 150 GLU N N 121.32 0.1 1 589 151 151 HIS H H 8.16 0.1 1 590 151 151 HIS C C 174.98 0.1 1 591 151 151 HIS CA C 55.95 0.1 1 592 151 151 HIS CB C 30.57 0.1 1 593 151 151 HIS N N 119.52 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'At this temperature, only data for intrinsically disordered region of the system is provided (residues 2-85)' loop_ _Software_label $TANSY stop_ loop_ _Experiment_label '3D HNCO' '3D HN(CO)CA' '3D HNCA' '3D HN(CO)CACB' '3D HNCACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'myrUSH3 AAA' _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 SER C C 174.46 0.1 1 2 3 3 SER CA C 58.35 0.1 1 3 4 4 ASN H H 8.32 0.1 1 4 4 4 ASN C C 175.26 0.1 1 5 4 4 ASN CA C 53.35 0.1 1 6 4 4 ASN CB C 38.75 0.1 1 7 4 4 ASN N N 119.58 0.1 1 8 5 5 LYS H H 8.01 0.1 1 9 5 5 LYS C C 176.46 0.1 1 10 5 5 LYS CA C 56.35 0.1 1 11 5 5 LYS CB C 33.05 0.1 1 12 5 5 LYS N N 120.18 0.1 1 13 6 6 SER H H 8 0.1 1 14 6 6 SER CA C 58.35 0.1 1 15 6 6 SER CB C 64.05 0.1 1 16 6 6 SER N N 115.48 0.1 1 17 8 8 PRO C C 176.86 0.1 1 18 8 8 PRO CA C 63.05 0.1 1 19 8 8 PRO CB C 32.35 0.1 1 20 9 9 LYS H H 8.28 0.1 1 21 9 9 LYS C C 176.36 0.1 1 22 9 9 LYS CA C 56.55 0.1 1 23 9 9 LYS CB C 33.15 0.1 1 24 9 9 LYS N N 120.58 0.1 1 25 10 10 ASN H H 8.06 0.1 1 26 10 10 ASN C C 176.16 0.1 1 27 10 10 ASN CA C 54.05 0.1 1 28 10 10 ASN CB C 41.55 0.1 1 29 10 10 ASN N N 120.08 0.1 1 30 11 11 ALA H H 8.21 0.1 1 31 11 11 ALA C C 178.16 0.1 1 32 11 11 ALA CA C 53.15 0.1 1 33 11 11 ALA CB C 19.15 0.1 1 34 11 11 ALA N N 124.08 0.1 1 35 12 12 SER H H 8.12 0.1 1 36 12 12 SER C C 174.86 0.1 1 37 12 12 SER CA C 59.35 0.1 1 38 12 12 SER CB C 63.75 0.1 1 39 12 12 SER N N 113.58 0.1 1 40 13 13 GLN H H 7.93 0.1 1 41 13 13 GLN C C 175.96 0.1 1 42 13 13 GLN CA C 55.95 0.1 1 43 13 13 GLN CB C 29.35 0.1 1 44 13 13 GLN N N 120.28 0.1 1 45 14 14 ARG H H 7.93 0.1 1 46 14 14 ARG C C 176.26 0.1 1 47 14 14 ARG CA C 56.45 0.1 1 48 14 14 ARG CB C 30.85 0.1 1 49 14 14 ARG N N 120.78 0.1 1 50 15 15 ARG H H 8.13 0.1 1 51 15 15 ARG CA C 56.35 0.1 1 52 15 15 ARG CB C 30.95 0.1 1 53 15 15 ARG N N 121.38 0.1 1 54 20 20 PRO C C 176.66 0.1 1 55 20 20 PRO CA C 63.25 0.1 1 56 20 20 PRO CB C 32.25 0.1 1 57 21 21 ALA H H 8.2 0.1 1 58 21 21 ALA C C 177.66 0.1 1 59 21 21 ALA CA C 52.55 0.1 1 60 21 21 ALA CB C 19.35 0.1 1 61 21 21 ALA N N 122.88 0.1 1 62 22 22 GLU H H 8.1 0.1 1 63 22 22 GLU C C 175.96 0.1 1 64 22 22 GLU CA C 56.45 0.1 1 65 22 22 GLU CB C 30.55 0.1 1 66 22 22 GLU N N 118.18 0.1 1 67 23 23 ASN H H 8.16 0.1 1 68 23 23 ASN C C 175.06 0.1 1 69 23 23 ASN CA C 53.05 0.1 1 70 23 23 ASN CB C 38.95 0.1 1 71 23 23 ASN N N 118.68 0.1 1 72 24 24 VAL H H 7.79 0.1 1 73 24 24 VAL C C 175.96 0.1 1 74 24 24 VAL CA C 62.55 0.1 1 75 24 24 VAL CB C 32.65 0.1 1 76 24 24 VAL N N 119.08 0.1 1 77 25 25 HIS H H 8.19 0.1 1 78 25 25 HIS C C 175.56 0.1 1 79 25 25 HIS CA C 56.05 0.1 1 80 25 25 HIS CB C 30.25 0.1 1 81 25 25 HIS N N 120.98 0.1 1 82 26 26 GLY H H 8.09 0.1 1 83 26 26 GLY C C 173.76 0.1 1 84 26 26 GLY CA C 45.15 0.1 1 85 26 26 GLY N N 109.08 0.1 1 86 27 27 ALA H H 8.05 0.1 1 87 27 27 ALA C C 178.36 0.1 1 88 27 27 ALA CA C 52.65 0.1 1 89 27 27 ALA CB C 19.45 0.1 1 90 27 27 ALA N N 122.58 0.1 1 91 28 28 GLY H H 8.26 0.1 1 92 28 28 GLY C C 174.76 0.1 1 93 28 28 GLY CA C 45.35 0.1 1 94 28 28 GLY N N 107.18 0.1 1 95 29 29 GLY H H 8.04 0.1 1 96 29 29 GLY C C 174.56 0.1 1 97 29 29 GLY CA C 45.25 0.1 1 98 29 29 GLY N N 107.38 0.1 1 99 30 30 GLY H H 8 0.1 1 100 30 30 GLY C C 173.36 0.1 1 101 30 30 GLY CA C 44.85 0.1 1 102 30 30 GLY N N 107.38 0.1 1 103 31 31 ALA H H 7.82 0.1 1 104 31 31 ALA C C 176.96 0.1 1 105 31 31 ALA CA C 52.15 0.1 1 106 31 31 ALA CB C 19.55 0.1 1 107 31 31 ALA N N 121.98 0.1 1 108 32 32 PHE H H 7.95 0.1 1 109 32 32 PHE C C 173.66 0.1 1 110 32 32 PHE CA C 55.55 0.1 1 111 32 32 PHE CB C 39.15 0.1 1 112 32 32 PHE N N 118.88 0.1 1 113 33 33 PRO C C 176.56 0.1 1 114 33 33 PRO CA C 63.05 0.1 1 115 33 33 PRO CB C 32.25 0.1 1 116 34 34 ALA H H 8.21 0.1 1 117 34 34 ALA C C 177.86 0.1 1 118 34 34 ALA CA C 52.55 0.1 1 119 34 34 ALA CB C 19.25 0.1 1 120 34 34 ALA N N 123.28 0.1 1 121 35 35 SER H H 8.05 0.1 1 122 35 35 SER C C 174.46 0.1 1 123 35 35 SER CA C 58.25 0.1 1 124 35 35 SER CB C 63.95 0.1 1 125 35 35 SER N N 113.38 0.1 1 126 36 36 GLN H H 8.16 0.1 1 127 36 36 GLN C C 175.66 0.1 1 128 36 36 GLN CA C 55.55 0.1 1 129 36 36 GLN CB C 29.85 0.1 1 130 36 36 GLN N N 120.88 0.1 1 131 37 37 THR H H 8.04 0.1 1 132 37 37 THR C C 172.46 0.1 1 133 37 37 THR CA C 59.95 0.1 1 134 37 37 THR CB C 69.85 0.1 1 135 37 37 THR N N 117.38 0.1 1 136 41 41 PRO C C 176.46 0.1 1 137 41 41 PRO CA C 62.85 0.1 1 138 41 41 PRO CB C 32.35 0.1 1 139 42 42 ALA H H 8.29 0.1 1 140 42 42 ALA C C 177.76 0.1 1 141 42 42 ALA CA C 52.45 0.1 1 142 42 42 ALA CB C 19.35 0.1 1 143 42 42 ALA N N 123.58 0.1 1 144 43 43 SER H H 8.09 0.1 1 145 43 43 SER C C 174.46 0.1 1 146 43 43 SER CA C 58.15 0.1 1 147 43 43 SER CB C 64.05 0.1 1 148 43 43 SER N N 113.88 0.1 1 149 44 44 ALA H H 8.24 0.1 1 150 44 44 ALA C C 177.36 0.1 1 151 44 44 ALA CA C 52.65 0.1 1 152 44 44 ALA CB C 19.35 0.1 1 153 44 44 ALA N N 125.08 0.1 1 154 45 45 ASP H H 7.94 0.1 1 155 45 45 ASP C C 176.66 0.1 1 156 45 45 ASP CA C 54.35 0.1 1 157 45 45 ASP CB C 41.35 0.1 1 158 45 45 ASP N N 117.68 0.1 1 159 46 46 GLY H H 7.98 0.1 1 160 46 46 GLY C C 173.96 0.1 1 161 46 46 GLY CA C 45.35 0.1 1 162 46 46 GLY N N 107.68 0.1 1 163 47 47 HIS H H 8 0.1 1 164 47 47 HIS C C 174.96 0.1 1 165 47 47 HIS CA C 56.25 0.1 1 166 47 47 HIS CB C 30.05 0.1 1 167 47 47 HIS N N 117.88 0.1 1 168 51 51 SER C C 174.26 0.1 1 169 51 51 SER CA C 58.35 0.1 1 170 51 51 SER CB C 63.95 0.1 1 171 52 52 ALA H H 8.06 0.1 1 172 52 52 ALA C C 177.16 0.1 1 173 52 52 ALA CA C 52.45 0.1 1 174 52 52 ALA CB C 19.45 0.1 1 175 52 52 ALA N N 124.78 0.1 1 176 53 53 ALA H H 7.88 0.1 1 177 53 53 ALA C C 177.06 0.1 1 178 53 53 ALA CA C 52.35 0.1 1 179 53 53 ALA CB C 19.35 0.1 1 180 53 53 ALA N N 121.48 0.1 1 181 54 54 PHE H H 7.79 0.1 1 182 54 54 PHE CA C 57.25 0.1 1 183 54 54 PHE CB C 39.85 0.1 1 184 54 54 PHE N N 117.98 0.1 1 185 58 58 ALA C C 177.16 0.1 1 186 58 58 ALA CA C 52.15 0.1 1 187 58 58 ALA CB C 19.45 0.1 1 188 59 59 ALA H H 8.02 0.1 1 189 59 59 ALA C C 177.26 0.1 1 190 59 59 ALA CA C 51.95 0.1 1 191 59 59 ALA CB C 19.55 0.1 1 192 59 59 ALA N N 122.28 0.1 1 193 60 60 GLU H H 8.11 0.1 1 194 60 60 GLU C C 174.36 0.1 1 195 60 60 GLU CB C 29.85 0.1 1 196 60 60 GLU N N 120.78 0.1 1 197 61 61 PRO C C 176.66 0.1 1 198 61 61 PRO CA C 63.05 0.1 1 199 61 61 PRO CB C 32.35 0.1 1 200 62 62 LYS H H 8.17 0.1 1 201 62 62 LYS C C 176.26 0.1 1 202 62 62 LYS CA C 56.05 0.1 1 203 62 62 LYS CB C 33.25 0.1 1 204 62 62 LYS N N 120.58 0.1 1 205 63 63 ALA H H 8.08 0.1 1 206 63 63 ALA C C 177.36 0.1 1 207 63 63 ALA CA C 52.25 0.1 1 208 63 63 ALA CB C 19.45 0.1 1 209 63 63 ALA N N 124.48 0.1 1 210 64 64 ALA H H 8.06 0.1 1 211 64 64 ALA C C 177.26 0.1 1 212 64 64 ALA CA C 52.25 0.1 1 213 64 64 ALA CB C 19.45 0.1 1 214 64 64 ALA N N 122.48 0.1 1 215 65 65 ALA C C 178.06 0.1 1 216 65 65 ALA CA C 52.55 0.1 1 217 65 65 ALA CB C 19.35 0.1 1 218 66 66 GLY H H 8.06 0.1 1 219 66 66 GLY C C 173.66 0.1 1 220 66 66 GLY CA C 44.95 0.1 1 221 66 66 GLY N N 106.78 0.1 1 222 67 67 PHE H H 7.84 0.1 1 223 67 67 PHE C C 175.26 0.1 1 224 67 67 PHE CA C 57.85 0.1 1 225 67 67 PHE CB C 39.95 0.1 1 226 67 67 PHE N N 118.78 0.1 1 227 68 68 ASN H H 8.2 0.1 1 228 68 68 ASN C C 174.86 0.1 1 229 68 68 ASN CA C 52.75 0.1 1 230 68 68 ASN CB C 39.35 0.1 1 231 68 68 ASN N N 120.18 0.1 1 232 69 69 SER H H 8.12 0.1 1 233 69 69 SER C C 174.66 0.1 1 234 69 69 SER CA C 58.75 0.1 1 235 69 69 SER CB C 63.85 0.1 1 236 69 69 SER N N 115.98 0.1 1 237 70 70 SER H H 8.13 0.1 1 238 70 70 SER C C 174.16 0.1 1 239 70 70 SER CA C 58.75 0.1 1 240 70 70 SER CB C 63.85 0.1 1 241 70 70 SER N N 116.18 0.1 1 242 71 71 ASP H H 7.95 0.1 1 243 71 71 ASP C C 176.16 0.1 1 244 71 71 ASP CA C 54.55 0.1 1 245 71 71 ASP CB C 41.25 0.1 1 246 71 71 ASP N N 120.78 0.1 1 247 72 72 THR H H 7.8 0.1 1 248 72 72 THR C C 174.46 0.1 1 249 72 72 THR CA C 62.05 0.1 1 250 72 72 THR CB C 70.05 0.1 1 251 72 72 THR N N 113.28 0.1 1 252 73 73 VAL H H 7.95 0.1 1 253 73 73 VAL C C 176.16 0.1 1 254 73 73 VAL CA C 62.55 0.1 1 255 73 73 VAL CB C 32.95 0.1 1 256 73 73 VAL N N 121.98 0.1 1 257 74 74 THR H H 8.03 0.1 1 258 74 74 THR C C 174.16 0.1 1 259 74 74 THR CA C 61.75 0.1 1 260 74 74 THR CB C 69.95 0.1 1 261 74 74 THR N N 117.18 0.1 1 262 75 75 SER H H 8.08 0.1 1 263 75 75 SER C C 174.56 0.1 1 264 75 75 SER CA C 55.75 0.1 1 265 75 75 SER CB C 63.45 0.1 1 266 75 75 SER N N 118.58 0.1 1 267 76 76 PRO C C 176.76 0.1 1 268 76 76 PRO CA C 63.25 0.1 1 269 76 76 PRO CB C 32.35 0.1 1 270 77 77 GLN H H 8.21 0.1 1 271 77 77 GLN C C 175.86 0.1 1 272 77 77 GLN CA C 55.75 0.1 1 273 77 77 GLN CB C 29.65 0.1 1 274 77 77 GLN N N 119.28 0.1 1 275 78 78 ARG H H 8.12 0.1 1 276 78 78 ARG C C 175.56 0.1 1 277 78 78 ARG CA C 55.85 0.1 1 278 78 78 ARG CB C 31.15 0.1 1 279 78 78 ARG N N 121.68 0.1 1 280 79 79 ALA H H 8.14 0.1 1 281 79 79 ALA C C 177.56 0.1 1 282 79 79 ALA CA C 52.25 0.1 1 283 79 79 ALA CB C 19.85 0.1 1 284 79 79 ALA N N 124.48 0.1 1 285 80 80 GLY H H 7.99 0.1 1 286 80 80 GLY C C 173.36 0.1 1 287 80 80 GLY CA C 44.95 0.1 1 288 80 80 GLY N N 107.28 0.1 1 289 84 84 GLY C C 174.46 0.1 1 290 84 84 GLY CA C 45.15 0.1 1 291 85 85 GLY H H 7.93 0.1 1 292 85 85 GLY C C 173.66 0.1 1 293 85 85 GLY CA C 45.05 0.1 1 294 85 85 GLY N N 107.18 0.1 1 stop_ save_