data_18785 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Erbin PDZ Domain (Wild Type) ; _BMRB_accession_number 18785 _BMRB_flat_file_name bmr18785.str _Entry_type original _Submission_date 2012-10-12 _Accession_date 2012-10-12 _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 Smith Colin A. . 2 Kelly Mark JS . 3 Kortemme Tanja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 111 "13C chemical shifts" 222 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-29 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18786 'Erbin PDZ S47' stop_ _Original_release_date 2013-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Design of a phosphorylatable PDZ domain with Peptide-specific affinity changes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23159126 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith Colin A. . 2 Shi Catherine A. . 3 Chroust Matthew K. . 4 Bliska Thomas E. . 5 Kelly Mark J.S. . 6 Jacobson Matthew P. . 7 Kortemme Tanja . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 21 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 54 _Page_last 64 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Erbin PDZ WT' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Erbin_PDZ_WT $Erbin_PDZ_WT 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_Erbin_PDZ_WT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Erbin_PDZ_WT _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; AHHHHHHSAALEVLFQGPGS EFHELAKQEIRVRVEKDPEL GFSISGGVGGRGNPFRPDDD GIFVTRVQPEGPASKLLQPG DKIIQANGYSFINIEHGQAV SLLKTFQNTVELIIVREVSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . ALA 2 . HIS 3 . HIS 4 . HIS 5 . HIS 6 . HIS 7 . HIS 8 -17 SER 9 -16 ALA 10 -15 ALA 11 -14 LEU 12 -13 GLU 13 -12 VAL 14 -11 LEU 15 -10 PHE 16 -9 GLN 17 -8 GLY 18 -7 PRO 19 -6 GLY 20 -5 SER 21 -4 GLU 22 -3 PHE 23 -2 HIS 24 -1 GLU 25 0 LEU 26 1 ALA 27 2 LYS 28 3 GLN 29 4 GLU 30 5 ILE 31 6 ARG 32 7 VAL 33 8 ARG 34 9 VAL 35 10 GLU 36 11 LYS 37 12 ASP 38 13 PRO 39 14 GLU 40 15 LEU 41 16 GLY 42 17 PHE 43 18 SER 44 19 ILE 45 20 SER 46 21 GLY 47 22 GLY 48 23 VAL 49 24 GLY 50 25 GLY 51 26 ARG 52 27 GLY 53 28 ASN 54 29 PRO 55 30 PHE 56 31 ARG 57 32 PRO 58 33 ASP 59 34 ASP 60 35 ASP 61 36 GLY 62 37 ILE 63 38 PHE 64 39 VAL 65 40 THR 66 41 ARG 67 42 VAL 68 43 GLN 69 44 PRO 70 45 GLU 71 46 GLY 72 47 PRO 73 48 ALA 74 49 SER 75 50 LYS 76 51 LEU 77 52 LEU 78 53 GLN 79 54 PRO 80 55 GLY 81 56 ASP 82 57 LYS 83 58 ILE 84 59 ILE 85 60 GLN 86 61 ALA 87 62 ASN 88 63 GLY 89 64 TYR 90 65 SER 91 66 PHE 92 67 ILE 93 68 ASN 94 69 ILE 95 70 GLU 96 71 HIS 97 72 GLY 98 73 GLN 99 74 ALA 100 75 VAL 101 76 SER 102 77 LEU 103 78 LEU 104 79 LYS 105 80 THR 106 81 PHE 107 82 GLN 108 83 ASN 109 84 THR 110 85 VAL 111 86 GLU 112 87 LEU 113 88 ILE 114 89 ILE 115 90 VAL 116 91 ARG 117 92 GLU 118 93 VAL 119 94 SER 120 95 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 18786 Erbin_PDZ_S47 100.00 120 97.50 97.50 2.18e-76 PDB 1MFG "The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor" 76.67 95 100.00 100.00 1.30e-57 PDB 1MFL "The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor" 76.67 95 100.00 100.00 1.30e-57 PDB 1N7T "Erbin Pdz Domain Bound To A Phage-Derived Peptide" 81.67 103 100.00 100.00 4.54e-62 PDB 2H3L "Crystal Structure Of Erbin Pdz" 81.67 103 100.00 100.00 4.54e-62 PDB 2QBW "The Crystal Structure Of Pdz-Fibronectin Fusion Protein" 67.50 195 100.00 100.00 1.61e-49 PDB 3CH8 "The Crystal Structure Of Pdz-Fibronectin Fusion Protein" 68.33 195 98.78 98.78 2.71e-49 DBJ BAA86539 "KIAA1225 protein [Homo sapiens]" 81.67 1371 100.00 100.00 2.07e-57 DBJ BAC26267 "unnamed protein product [Mus musculus]" 81.67 1143 96.94 97.96 2.76e-55 DBJ BAC34742 "unnamed protein product [Mus musculus]" 81.67 421 96.94 97.96 9.29e-58 DBJ BAC65755 "mKIAA1225 protein [Mus musculus]" 81.67 1401 96.94 97.96 3.96e-55 DBJ BAG10002 "erbb2 interacting protein [synthetic construct]" 81.67 1371 100.00 100.00 2.07e-57 GB AAF77047 "erbb2-interacting protein ERBIN [Mus musculus]" 81.67 495 96.94 97.96 3.97e-57 GB AAF77048 "erbb2-interacting protein ERBIN [Homo sapiens]" 81.67 1371 100.00 100.00 2.07e-57 GB AAH05691 "Erbb2ip protein, partial [Mus musculus]" 81.67 243 96.94 97.96 8.29e-59 GB AAH28256 "Erbb2ip protein, partial [Mus musculus]" 81.67 730 96.94 97.96 1.08e-55 GB AAI15013 "Erbb2 interacting protein [Homo sapiens]" 81.67 1371 98.98 100.00 7.03e-57 REF NP_001005868 "protein LAP2 isoform 1 [Mus musculus]" 81.67 1450 96.94 97.96 6.11e-55 REF NP_001006600 "protein LAP2 isoform 7 [Homo sapiens]" 77.50 1302 97.85 100.00 2.19e-51 REF NP_001193082 "protein LAP2 [Bos taurus]" 81.67 1372 97.96 100.00 2.53e-56 REF NP_001240626 "protein LAP2 isoform 1 [Homo sapiens]" 81.67 1412 100.00 100.00 2.71e-57 REF NP_001240628 "protein LAP2 isoform 8 [Homo sapiens]" 81.67 1419 100.00 100.00 3.05e-57 SP Q80TH2 "RecName: Full=Protein LAP2; AltName: Full=Densin-180-like protein; AltName: Full=Erbb2-interacting protein; Short=Erbin" 81.67 1402 96.94 97.96 1.15e-53 SP Q96RT1 "RecName: Full=Protein LAP2; AltName: Full=Densin-180-like protein; AltName: Full=Erbb2-interacting protein; Short=Erbin" 81.67 1412 100.00 100.00 2.71e-57 TPG DAA17975 "TPA: erbb2 interacting protein isoform 1 [Bos taurus]" 81.67 1372 97.96 100.00 2.53e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Erbin_PDZ_WT Human 9606 Eukaryota Metazoa Homo sapiens 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 $Erbin_PDZ_WT 'recombinant technology' . Escherichia coli . pET-47 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Phosphate Buffered Saline (PBS)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Erbin_PDZ_WT 0.6 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 pH 6.5 . pH pressure 1 . atm temperature 300.7 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' 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 Erbin_PDZ_WT _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 -18 7 HIS CA C 56.146 0.004 1 2 -18 7 HIS CB C 30.281 0.142 1 3 -17 8 SER H H 8.375 0.001 1 4 -17 8 SER CA C 58.386 0.036 1 5 -17 8 SER CB C 63.959 0.025 1 6 -17 8 SER N N 117.573 0.017 1 7 -16 9 ALA H H 8.470 0.001 1 8 -16 9 ALA CA C 52.764 0.013 1 9 -16 9 ALA CB C 19.156 0.142 1 10 -16 9 ALA N N 126.422 0.006 1 11 -15 10 ALA H H 8.215 0.001 1 12 -15 10 ALA CA C 52.761 0.039 1 13 -15 10 ALA CB C 19.085 0.037 1 14 -15 10 ALA N N 122.600 0.005 1 15 -14 11 LEU H H 7.971 0.001 1 16 -14 11 LEU CA C 55.340 0.009 1 17 -14 11 LEU CB C 42.621 0.021 1 18 -14 11 LEU N N 120.119 0.007 1 19 -13 12 GLU H H 8.352 0.001 1 20 -13 12 GLU CA C 56.677 0.024 1 21 -13 12 GLU CB C 30.570 0.142 1 22 -13 12 GLU N N 121.886 0.005 1 23 -12 13 VAL H H 8.145 0.005 1 24 -12 13 VAL CA C 62.757 0.034 1 25 -12 13 VAL CB C 32.345 0.010 1 26 -12 13 VAL N N 121.749 0.051 1 27 -11 14 LEU H H 8.294 0.001 1 28 -11 14 LEU CA C 55.191 0.024 1 29 -11 14 LEU CB C 42.404 0.022 1 30 -11 14 LEU N N 125.764 0.013 1 31 -10 15 PHE H H 8.228 0.001 1 32 -10 15 PHE CA C 57.848 0.015 1 33 -10 15 PHE CB C 39.782 0.078 1 34 -10 15 PHE N N 120.941 0.014 1 35 -9 16 GLN H H 8.270 0.001 1 36 -9 16 GLN CA C 55.410 0.137 1 37 -9 16 GLN CB C 29.948 0.004 1 38 -9 16 GLN N N 123.073 0.037 1 39 -8 17 GLY H H 7.880 0.001 1 40 -8 17 GLY CA C 44.674 0.011 1 41 -8 17 GLY N N 109.815 0.012 1 42 -7 18 PRO CA C 63.678 0.026 1 43 -7 18 PRO CB C 32.089 0.015 1 44 -6 19 GLY H H 8.668 0.001 1 45 -6 19 GLY CA C 45.414 0.010 1 46 -6 19 GLY N N 110.151 0.007 1 47 -5 20 SER H H 8.398 0.001 1 48 -5 20 SER CA C 58.834 0.025 1 49 -5 20 SER CB C 64.057 0.142 1 50 -5 20 SER N N 115.646 0.017 1 51 -4 21 GLU H H 8.628 0.001 1 52 -4 21 GLU CA C 56.913 0.024 1 53 -4 21 GLU CB C 29.957 0.087 1 54 -4 21 GLU N N 122.541 0.024 1 55 -3 22 PHE H H 8.165 0.001 1 56 -3 22 PHE CA C 57.848 0.137 1 57 -3 22 PHE CB C 39.449 0.142 1 58 -3 22 PHE N N 120.758 0.041 1 59 -2 23 HIS H H 8.135 0.001 1 60 -2 23 HIS CA C 55.551 0.005 1 61 -2 23 HIS CB C 29.898 0.142 1 62 -2 23 HIS N N 121.072 0.016 1 63 -1 24 GLU H H 8.350 0.013 1 64 -1 24 GLU CA C 56.546 0.079 1 65 -1 24 GLU CB C 30.434 0.027 1 66 -1 24 GLU N N 122.271 0.126 1 67 0 25 LEU H H 8.341 0.001 1 68 0 25 LEU CA C 55.027 0.020 1 69 0 25 LEU CB C 42.541 0.024 1 70 0 25 LEU N N 123.734 0.026 1 71 1 26 ALA H H 8.450 0.001 1 72 1 26 ALA CA C 52.108 0.017 1 73 1 26 ALA CB C 19.773 0.011 1 74 1 26 ALA N N 125.200 0.009 1 75 2 27 LYS H H 8.214 0.001 1 76 2 27 LYS CA C 55.842 0.019 1 77 2 27 LYS CB C 34.248 0.025 1 78 2 27 LYS N N 119.107 0.026 1 79 3 28 GLN H H 8.800 0.001 1 80 3 28 GLN CA C 54.882 0.005 1 81 3 28 GLN CB C 31.350 0.001 1 82 3 28 GLN N N 120.908 0.006 1 83 4 29 GLU H H 8.426 0.001 1 84 4 29 GLU CA C 55.227 0.028 1 85 4 29 GLU CB C 31.236 0.038 1 86 4 29 GLU N N 123.850 0.023 1 87 5 30 ILE H H 9.222 0.001 1 88 5 30 ILE CA C 60.480 0.018 1 89 5 30 ILE CB C 41.970 0.142 1 90 5 30 ILE N N 125.713 0.009 1 91 6 31 ARG H H 8.571 0.002 1 92 6 31 ARG CA C 54.801 0.009 1 93 6 31 ARG CB C 31.508 0.038 1 94 6 31 ARG N N 126.614 0.048 1 95 7 32 VAL H H 9.020 0.002 1 96 7 32 VAL CA C 59.872 0.012 1 97 7 32 VAL CB C 35.894 0.009 1 98 7 32 VAL N N 122.778 0.014 1 99 8 33 ARG H H 8.510 0.001 1 100 8 33 ARG CA C 54.923 0.020 1 101 8 33 ARG CB C 32.141 0.003 1 102 8 33 ARG N N 125.341 0.013 1 103 9 34 VAL H H 8.927 0.001 1 104 9 34 VAL CA C 60.940 0.033 1 105 9 34 VAL CB C 34.600 0.009 1 106 9 34 VAL N N 123.871 0.022 1 107 10 35 GLU H H 8.621 0.001 1 108 10 35 GLU CA C 54.783 0.016 1 109 10 35 GLU CB C 29.783 0.004 1 110 10 35 GLU N N 127.092 0.014 1 111 11 36 LYS H H 8.217 0.001 1 112 11 36 LYS CA C 57.143 0.030 1 113 11 36 LYS CB C 31.808 0.027 1 114 11 36 LYS N N 123.771 0.019 1 115 12 37 ASP H H 8.113 0.001 1 116 12 37 ASP CA C 53.331 0.011 1 117 12 37 ASP CB C 43.130 0.142 1 118 12 37 ASP N N 123.159 0.021 1 119 13 38 PRO CA C 64.625 0.137 1 120 13 38 PRO CB C 34.181 0.142 1 121 14 39 GLU H H 8.237 0.001 1 122 14 39 GLU CA C 54.991 0.022 1 123 14 39 GLU CB C 31.293 0.003 1 124 14 39 GLU N N 122.699 0.011 1 125 15 40 LEU H H 8.502 0.001 1 126 15 40 LEU CA C 56.944 0.010 1 127 15 40 LEU CB C 42.767 0.065 1 128 15 40 LEU N N 118.527 0.011 1 129 16 41 GLY H H 7.938 0.001 1 130 16 41 GLY CA C 45.747 0.014 1 131 16 41 GLY N N 98.031 0.017 1 132 17 42 PHE H H 7.246 0.001 1 133 17 42 PHE CA C 56.158 0.021 1 134 17 42 PHE CB C 40.784 0.005 1 135 17 42 PHE N N 114.554 0.002 1 136 18 43 SER H H 8.869 0.001 1 137 18 43 SER CA C 56.651 0.018 1 138 18 43 SER CB C 66.196 0.014 1 139 18 43 SER N N 115.612 0.032 1 140 19 44 ILE H H 8.786 0.001 1 141 19 44 ILE CA C 59.055 0.022 1 142 19 44 ILE CB C 43.514 0.014 1 143 19 44 ILE N N 113.851 0.019 1 144 20 45 SER H H 9.240 0.001 1 145 20 45 SER CA C 57.656 0.030 1 146 20 45 SER CB C 66.804 0.021 1 147 20 45 SER N N 115.755 0.005 1 148 21 46 GLY H H 8.480 0.001 1 149 21 46 GLY CA C 44.683 0.004 1 150 21 46 GLY N N 109.245 0.011 1 151 22 47 GLY H H 7.317 0.002 1 152 22 47 GLY CA C 44.204 0.034 1 153 22 47 GLY N N 109.376 0.026 1 154 23 48 VAL H H 8.281 0.001 1 155 23 48 VAL CA C 64.569 0.025 1 156 23 48 VAL CB C 31.768 0.026 1 157 23 48 VAL N N 122.213 0.019 1 158 24 49 GLY H H 9.523 0.001 1 159 24 49 GLY CA C 45.943 0.020 1 160 24 49 GLY N N 117.898 0.011 1 161 25 50 GLY H H 8.063 0.001 1 162 25 50 GLY CA C 44.534 0.017 1 163 25 50 GLY N N 107.437 0.001 1 164 26 51 ARG H H 8.601 0.001 1 165 26 51 ARG CA C 55.845 0.027 1 166 26 51 ARG CB C 29.723 0.007 1 167 26 51 ARG N N 117.737 0.012 1 168 27 52 GLY H H 8.328 0.001 1 169 27 52 GLY CA C 44.813 0.014 1 170 27 52 GLY N N 108.461 0.006 1 171 28 53 ASN H H 8.082 0.001 1 172 28 53 ASN CA C 51.430 0.026 1 173 28 53 ASN CB C 41.126 0.142 1 174 28 53 ASN N N 115.150 0.015 1 175 29 54 PRO CA C 63.574 0.031 1 176 29 54 PRO CB C 31.560 0.142 1 177 30 55 PHE H H 8.072 0.001 1 178 30 55 PHE CA C 59.018 0.016 1 179 30 55 PHE CB C 39.955 0.016 1 180 30 55 PHE N N 119.468 0.016 1 181 31 56 ARG H H 8.620 0.001 1 182 31 56 ARG CA C 52.375 0.020 1 183 31 56 ARG CB C 31.635 0.142 1 184 31 56 ARG N N 119.228 0.011 1 185 32 57 PRO CA C 64.559 0.024 1 186 32 57 PRO CB C 32.227 0.039 1 187 33 58 ASP H H 8.527 0.001 1 188 33 58 ASP CA C 54.072 0.023 1 189 33 58 ASP CB C 40.178 0.003 1 190 33 58 ASP N N 115.509 0.010 1 191 34 59 ASP H H 7.777 0.001 1 192 34 59 ASP CA C 53.472 0.137 1 193 34 59 ASP CB C 44.327 0.028 1 194 34 59 ASP N N 121.781 0.013 1 195 35 60 ASP H H 8.549 0.001 1 196 35 60 ASP CA C 54.628 0.030 1 197 35 60 ASP CB C 40.264 0.007 1 198 35 60 ASP N N 127.108 0.033 1 199 36 61 GLY H H 9.436 0.001 1 200 36 61 GLY CA C 45.141 0.009 1 201 36 61 GLY N N 106.845 0.003 1 202 37 62 ILE H H 9.265 0.001 1 203 37 62 ILE CA C 57.531 0.020 1 204 37 62 ILE N N 121.287 0.010 1 205 38 63 PHE H H 8.946 0.002 1 206 38 63 PHE CA C 55.989 0.036 1 207 38 63 PHE CB C 43.327 0.022 1 208 38 63 PHE N N 124.150 0.032 1 209 39 64 VAL H H 9.392 0.001 1 210 39 64 VAL CA C 63.222 0.045 1 211 39 64 VAL N N 123.197 0.025 1 212 40 65 THR H H 9.112 0.001 1 213 40 65 THR CA C 62.896 0.009 1 214 40 65 THR CB C 69.435 0.077 1 215 40 65 THR N N 121.131 0.003 1 216 41 66 ARG H H 7.414 0.001 1 217 41 66 ARG CA C 55.609 0.009 1 218 41 66 ARG CB C 33.314 0.005 1 219 41 66 ARG N N 119.776 0.008 1 220 42 67 VAL H H 8.930 0.001 1 221 42 67 VAL CA C 61.543 0.047 1 222 42 67 VAL CB C 34.513 0.077 1 223 42 67 VAL N N 124.013 0.007 1 224 43 68 GLN H H 8.229 0.001 1 225 43 68 GLN CA C 54.418 0.023 1 226 43 68 GLN CB C 28.537 0.142 1 227 43 68 GLN N N 128.711 0.018 1 228 44 69 PRO CA C 64.700 0.035 1 229 44 69 PRO CB C 31.940 0.077 1 230 45 70 GLU H H 8.834 0.001 1 231 45 70 GLU CA C 56.548 0.039 1 232 45 70 GLU CB C 28.493 0.007 1 233 45 70 GLU N N 116.129 0.018 1 234 46 71 GLY H H 7.703 0.001 1 235 46 71 GLY CA C 45.462 0.023 1 236 46 71 GLY N N 106.793 0.005 1 237 47 72 PRO CA C 64.914 0.007 1 238 47 72 PRO CB C 32.940 0.142 1 239 48 73 ALA H H 8.609 0.001 1 240 48 73 ALA CA C 51.406 0.016 1 241 48 73 ALA CB C 20.078 0.019 1 242 48 73 ALA N N 120.608 0.018 1 243 49 74 SER H H 7.613 0.001 1 244 49 74 SER CA C 61.486 0.005 1 245 49 74 SER CB C 63.562 0.142 1 246 49 74 SER N N 116.511 0.017 1 247 50 75 LYS H H 8.625 0.001 1 248 50 75 LYS CA C 56.939 0.013 1 249 50 75 LYS CB C 31.807 0.142 1 250 50 75 LYS N N 118.830 0.010 1 251 51 76 LEU H H 7.619 0.001 1 252 51 76 LEU CA C 55.913 0.032 1 253 51 76 LEU CB C 45.869 0.142 1 254 51 76 LEU N N 118.412 0.011 1 255 52 77 LEU H H 7.669 0.001 1 256 52 77 LEU CA C 52.494 0.013 1 257 52 77 LEU CB C 46.171 0.004 1 258 52 77 LEU N N 116.328 0.017 1 259 53 78 GLN H H 8.893 0.001 1 260 53 78 GLN CA C 52.452 0.137 1 261 53 78 GLN CB C 30.375 0.142 1 262 53 78 GLN N N 119.164 0.031 1 263 54 79 PRO CA C 63.348 0.034 1 264 54 79 PRO CB C 31.143 0.142 1 265 55 80 GLY H H 8.914 0.001 1 266 55 80 GLY CA C 43.706 0.036 1 267 55 80 GLY N N 116.659 0.017 1 268 56 81 ASP H H 7.712 0.001 1 269 56 81 ASP CA C 55.731 0.048 1 270 56 81 ASP CB C 41.475 0.001 1 271 56 81 ASP N N 123.142 0.020 1 272 57 82 LYS H H 8.335 0.001 1 273 57 82 LYS CA C 54.329 0.032 1 274 57 82 LYS CB C 35.027 0.006 1 275 57 82 LYS N N 124.584 0.018 1 276 58 83 ILE H H 8.666 0.001 1 277 58 83 ILE CA C 61.911 0.030 1 278 58 83 ILE CB C 38.875 0.014 1 279 58 83 ILE N N 125.825 0.003 1 280 59 84 ILE H H 8.926 0.001 1 281 59 84 ILE CA C 61.456 0.003 1 282 59 84 ILE CB C 38.612 0.013 1 283 59 84 ILE N N 121.412 0.008 1 284 60 85 GLN H H 7.852 0.001 1 285 60 85 GLN CA C 55.498 0.010 1 286 60 85 GLN CB C 33.850 0.028 1 287 60 85 GLN N N 124.383 0.019 1 288 61 86 ALA H H 8.589 0.001 1 289 61 86 ALA CA C 51.104 0.014 1 290 61 86 ALA CB C 22.145 0.004 1 291 61 86 ALA N N 125.535 0.007 1 292 62 87 ASN H H 9.525 0.001 1 293 62 87 ASN CA C 53.546 0.011 1 294 62 87 ASN CB C 36.397 0.036 1 295 62 87 ASN N N 124.427 0.010 1 296 63 88 GLY H H 8.415 0.001 1 297 63 88 GLY CA C 45.519 0.007 1 298 63 88 GLY N N 102.144 0.023 1 299 64 89 TYR H H 8.487 0.001 1 300 64 89 TYR CA C 57.949 0.018 1 301 64 89 TYR CB C 38.867 0.011 1 302 64 89 TYR N N 121.165 0.012 1 303 65 90 SER H H 9.013 0.001 1 304 65 90 SER CA C 59.045 0.012 1 305 65 90 SER CB C 63.747 0.012 1 306 65 90 SER N N 117.724 0.019 1 307 66 91 PHE H H 8.588 0.001 1 308 66 91 PHE CA C 55.504 0.001 1 309 66 91 PHE CB C 38.293 0.021 1 310 66 91 PHE N N 129.407 0.012 1 311 67 92 ILE H H 8.236 0.001 1 312 67 92 ILE CA C 61.466 0.012 1 313 67 92 ILE CB C 37.014 0.004 1 314 67 92 ILE N N 123.540 0.024 1 315 68 93 ASN H H 9.110 0.003 1 316 68 93 ASN CA C 54.237 0.061 1 317 68 93 ASN CB C 37.404 0.012 1 318 68 93 ASN N N 123.859 0.007 1 319 69 94 ILE H H 7.708 0.001 1 320 69 94 ILE CA C 60.035 0.035 1 321 69 94 ILE CB C 42.097 0.142 1 322 69 94 ILE N N 116.468 0.027 1 323 70 95 GLU H H 8.560 0.002 1 324 70 95 GLU CA C 56.653 0.033 1 325 70 95 GLU CB C 30.935 0.016 1 326 70 95 GLU N N 125.632 0.032 1 327 71 96 HIS H H 9.522 0.001 1 328 71 96 HIS CA C 61.843 0.019 1 329 71 96 HIS CB C 30.336 0.063 1 330 71 96 HIS N N 124.048 0.009 1 331 72 97 GLY H H 8.911 0.001 1 332 72 97 GLY CA C 47.060 0.003 1 333 72 97 GLY N N 103.983 0.007 1 334 73 98 GLN H H 7.058 0.001 1 335 73 98 GLN CA C 57.864 0.013 1 336 73 98 GLN CB C 28.153 0.007 1 337 73 98 GLN N N 121.491 0.019 1 338 74 99 ALA H H 7.659 0.001 1 339 74 99 ALA CA C 55.236 0.014 1 340 74 99 ALA CB C 18.247 0.005 1 341 74 99 ALA N N 122.351 0.018 1 342 75 100 VAL H H 7.936 0.001 1 343 75 100 VAL CA C 66.634 0.013 1 344 75 100 VAL CB C 32.007 0.019 1 345 75 100 VAL N N 115.442 0.005 1 346 76 101 SER H H 7.794 0.001 1 347 76 101 SER CA C 61.732 0.059 1 348 76 101 SER CB C 62.721 0.101 1 349 76 101 SER N N 114.225 0.011 1 350 77 102 LEU H H 8.168 0.001 1 351 77 102 LEU CA C 57.863 0.023 1 352 77 102 LEU CB C 41.894 0.063 1 353 77 102 LEU N N 122.854 0.029 1 354 78 103 LEU H H 7.657 0.001 1 355 78 103 LEU CA C 57.910 0.028 1 356 78 103 LEU CB C 41.134 0.016 1 357 78 103 LEU N N 115.119 0.007 1 358 79 104 LYS H H 7.702 0.001 1 359 79 104 LYS CA C 58.957 0.032 1 360 79 104 LYS CB C 32.688 0.007 1 361 79 104 LYS N N 116.725 0.016 1 362 80 105 THR H H 7.568 0.001 1 363 80 105 THR CA C 64.074 0.013 1 364 80 105 THR CB C 69.925 0.012 1 365 80 105 THR N N 111.710 0.012 1 366 81 106 PHE H H 7.211 0.002 1 367 81 106 PHE CA C 55.611 0.029 1 368 81 106 PHE CB C 38.559 0.002 1 369 81 106 PHE N N 121.115 0.005 1 370 82 107 GLN H H 8.870 0.001 1 371 82 107 GLN CA C 55.679 0.054 1 372 82 107 GLN CB C 30.794 0.007 1 373 82 107 GLN N N 120.935 0.013 1 374 83 108 ASN H H 8.986 0.001 1 375 83 108 ASN CA C 56.988 0.013 1 376 83 108 ASN CB C 38.444 0.020 1 377 83 108 ASN N N 115.930 0.005 1 378 84 109 THR H H 8.440 0.001 1 379 84 109 THR CA C 62.898 0.040 1 380 84 109 THR CB C 70.305 0.022 1 381 84 109 THR N N 117.878 0.011 1 382 85 110 VAL H H 9.256 0.001 1 383 85 110 VAL CA C 61.184 0.044 1 384 85 110 VAL CB C 33.753 0.003 1 385 85 110 VAL N N 127.102 0.019 1 386 86 111 GLU H H 8.855 0.001 1 387 86 111 GLU CA C 55.157 0.022 1 388 86 111 GLU CB C 30.549 0.001 1 389 86 111 GLU N N 128.184 0.010 1 390 87 112 LEU H H 9.500 0.001 1 391 87 112 LEU CA C 53.406 0.022 1 392 87 112 LEU CB C 45.119 0.045 1 393 87 112 LEU N N 128.253 0.018 1 394 88 113 ILE H H 8.315 0.002 1 395 88 113 ILE CA C 61.076 0.027 1 396 88 113 ILE CB C 37.638 0.007 1 397 88 113 ILE N N 120.750 0.030 1 398 89 114 ILE H H 9.170 0.002 1 399 89 114 ILE CA C 57.137 0.009 1 400 89 114 ILE CB C 42.295 0.036 1 401 89 114 ILE N N 123.140 0.011 1 402 90 115 VAL H H 9.098 0.001 1 403 90 115 VAL CA C 61.324 0.031 1 404 90 115 VAL CB C 34.379 0.005 1 405 90 115 VAL N N 119.845 0.013 1 406 91 116 ARG H H 8.990 0.001 1 407 91 116 ARG CA C 54.494 0.037 1 408 91 116 ARG CB C 34.647 0.024 1 409 91 116 ARG N N 131.493 0.004 1 410 92 117 GLU H H 8.986 0.001 1 411 92 117 GLU CA C 56.392 0.033 1 412 92 117 GLU CB C 30.454 0.014 1 413 92 117 GLU N N 126.647 0.027 1 414 93 118 VAL H H 8.507 0.001 1 415 93 118 VAL CA C 61.699 0.004 1 416 93 118 VAL CB C 33.516 0.020 1 417 93 118 VAL N N 122.366 0.011 1 418 94 119 SER H H 8.479 0.001 1 419 94 119 SER CA C 58.290 0.023 1 420 94 119 SER CB C 64.217 0.037 1 421 94 119 SER N N 120.021 0.017 1 422 95 120 SER H H 8.094 0.001 1 423 95 120 SER CA C 60.003 0.046 1 424 95 120 SER CB C 64.929 0.142 1 425 95 120 SER N N 123.735 0.009 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' 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 Erbin_PDZ_WT _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 -10 15 PHE H H 8.181 0.001 1 2 -10 15 PHE CA C 57.794 0.040 1 3 -10 15 PHE CB C 39.688 0.142 1 4 -10 15 PHE N N 120.646 0.016 1 5 -9 16 GLN H H 8.200 0.001 1 6 -9 16 GLN CA C 55.362 0.024 1 7 -9 16 GLN CB C 29.910 0.045 1 8 -9 16 GLN N N 122.713 0.015 1 9 -8 17 GLY H H 7.562 0.001 1 10 -8 17 GLY CA C 44.402 0.021 1 11 -8 17 GLY N N 109.262 0.025 1 12 -5 20 SER H H 8.195 0.001 1 13 -5 20 SER CA C 58.467 0.018 1 14 -5 20 SER CB C 64.020 0.027 1 15 -5 20 SER N N 115.355 0.014 1 16 -4 21 GLU H H 8.554 0.002 1 17 -4 21 GLU CA C 56.789 0.020 1 18 -4 21 GLU CB C 29.922 0.009 1 19 -4 21 GLU N N 122.469 0.007 1 stop_ save_