data_18786 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Erbin PDZ Domain (S47 Designed Mutant) ; _BMRB_accession_number 18786 _BMRB_flat_file_name bmr18786.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" 216 "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 18785 'Erbin PDZ WT' 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 S47' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Erbin_PDZ_S47 $Erbin_PDZ_S47 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_S47 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Erbin_PDZ_S47 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; AHHHHHHSAALEVLFQGPGS EFHELAKQEIRVRVEKDPEL GFSISGGVGGRGNPFRPDDD GIFVTRVQRRGSASKLLQPG 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 ARG 70 45 ARG 71 46 GLY 72 47 SER 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 18785 Erbin_PDZ_WT 100.00 120 97.50 97.50 2.18e-76 PDB 1N7T "Erbin Pdz Domain Bound To A Phage-Derived Peptide" 81.67 103 96.94 96.94 5.45e-59 PDB 2H3L "Crystal Structure Of Erbin Pdz" 81.67 103 96.94 96.94 5.45e-59 DBJ BAA86539 "KIAA1225 protein [Homo sapiens]" 81.67 1371 96.94 96.94 4.12e-53 DBJ BAG10002 "erbb2 interacting protein [synthetic construct]" 81.67 1371 96.94 96.94 4.12e-53 DBJ BAG58554 "unnamed protein product [Homo sapiens]" 81.67 610 96.94 96.94 1.23e-55 GB AAF77048 "erbb2-interacting protein ERBIN [Homo sapiens]" 81.67 1371 96.94 96.94 4.12e-53 GB AAI15016 "ERBB2IP protein [Homo sapiens]" 81.67 1367 96.94 96.94 4.43e-53 GB AAI26465 "Erbb2 interacting protein [Homo sapiens]" 81.67 1371 96.94 96.94 4.12e-53 GB AAI44076 "ERBB2IP protein [Homo sapiens]" 81.67 1419 96.94 96.94 6.16e-53 GB AAK69431 "densin-180-like protein [Homo sapiens]" 81.67 1412 96.94 96.94 4.70e-53 REF NP_001240626 "protein LAP2 isoform 1 [Homo sapiens]" 81.67 1412 96.94 96.94 4.70e-53 REF NP_001240628 "protein LAP2 isoform 8 [Homo sapiens]" 81.67 1419 96.94 96.94 6.16e-53 REF NP_001240630 "protein LAP2 isoform 9 [Homo sapiens]" 81.67 1367 96.94 96.94 4.10e-53 REF NP_061165 "protein LAP2 isoform 2 [Homo sapiens]" 81.67 1371 96.94 96.94 4.12e-53 REF XP_001088781 "PREDICTED: protein LAP2 [Macaca mulatta]" 81.67 1418 96.94 96.94 1.54e-54 SP Q96RT1 "RecName: Full=Protein LAP2; AltName: Full=Densin-180-like protein; AltName: Full=Erbb2-interacting protein; Short=Erbin" 81.67 1412 96.94 96.94 4.70e-53 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_S47 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_S47 '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_S47 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_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _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 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_S47 _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 56.172 0.421 1 2 -18 7 HIS CB C 30.314 0.227 1 3 -17 8 SER H H 8.369 0.002 1 4 -17 8 SER CA C 58.448 0.048 1 5 -17 8 SER CB C 64.045 0.044 1 6 -17 8 SER N N 117.624 0.072 1 7 -16 9 ALA H H 8.460 0.001 1 8 -16 9 ALA CA C 52.750 0.046 1 9 -16 9 ALA CB C 19.109 0.005 1 10 -16 9 ALA N N 126.453 0.011 1 11 -15 10 ALA H H 8.197 0.001 1 12 -15 10 ALA CA C 52.687 0.030 1 13 -15 10 ALA CB C 18.973 0.003 1 14 -15 10 ALA N N 122.598 0.010 1 15 -14 11 LEU H H 8.025 0.001 1 16 -14 11 LEU CA C 55.311 0.025 1 17 -14 11 LEU CB C 42.433 0.020 1 18 -14 11 LEU N N 120.351 0.020 1 19 -13 12 GLU H H 8.312 0.001 1 20 -13 12 GLU CA C 56.833 0.018 1 21 -13 12 GLU CB C 30.347 0.035 1 22 -13 12 GLU N N 121.526 0.024 1 23 -12 13 VAL H H 8.081 0.001 1 24 -12 13 VAL CA C 62.631 0.036 1 25 -12 13 VAL CB C 32.395 0.011 1 26 -12 13 VAL N N 121.140 0.016 1 27 -11 14 LEU H H 8.227 0.002 1 28 -11 14 LEU CA C 55.059 0.012 1 29 -11 14 LEU CB C 42.416 0.004 1 30 -11 14 LEU N N 125.473 0.020 1 31 -10 15 PHE H H 8.201 0.002 1 32 -10 15 PHE CA C 57.719 0.048 1 33 -10 15 PHE CB C 39.646 0.033 1 34 -10 15 PHE N N 120.864 0.028 1 35 -9 16 GLN H H 8.223 0.001 1 36 -9 16 GLN CA C 55.411 0.044 1 37 -9 16 GLN CB C 29.808 0.017 1 38 -9 16 GLN N N 122.687 0.043 1 39 -8 17 GLY H H 7.845 0.001 1 40 -8 17 GLY CA C 44.658 0.421 1 41 -8 17 GLY N N 109.695 0.008 1 42 -7 18 PRO CA C 63.736 0.023 1 43 -7 18 PRO CB C 32.029 0.025 1 44 -6 19 GLY H H 8.675 0.001 1 45 -6 19 GLY CA C 45.451 0.013 1 46 -6 19 GLY N N 110.272 0.015 1 47 -5 20 SER H H 8.394 0.003 1 48 -5 20 SER CA C 58.742 0.089 1 49 -5 20 SER CB C 64.019 0.021 1 50 -5 20 SER N N 115.589 0.024 1 51 -4 21 GLU H H 8.631 0.001 1 52 -4 21 GLU CA C 56.914 0.060 1 53 -4 21 GLU CB C 29.947 0.023 1 54 -4 21 GLU N N 122.549 0.048 1 55 -3 22 PHE H H 8.168 0.001 1 56 -3 22 PHE CA C 57.855 0.421 1 57 -3 22 PHE CB C 39.475 0.227 1 58 -3 22 PHE N N 120.843 0.019 1 59 -2 23 HIS H H 8.137 0.001 1 60 -2 23 HIS CA C 55.423 0.045 1 61 -2 23 HIS CB C 30.014 0.001 1 62 -2 23 HIS N N 121.248 0.014 1 63 -1 24 GLU H H 8.358 0.001 1 64 -1 24 GLU CA C 56.548 0.079 1 65 -1 24 GLU CB C 30.312 0.062 1 66 -1 24 GLU N N 122.356 0.035 1 67 0 25 LEU H H 8.352 0.001 1 68 0 25 LEU CA C 54.985 0.028 1 69 0 25 LEU CB C 42.532 0.046 1 70 0 25 LEU N N 123.776 0.008 1 71 1 26 ALA H H 8.455 0.002 1 72 1 26 ALA CA C 52.170 0.036 1 73 1 26 ALA CB C 19.768 0.026 1 74 1 26 ALA N N 125.292 0.025 1 75 2 27 LYS H H 8.213 0.001 1 76 2 27 LYS CA C 55.943 0.077 1 77 2 27 LYS CB C 34.182 0.033 1 78 2 27 LYS N N 119.138 0.034 1 79 3 28 GLN H H 8.783 0.002 1 80 3 28 GLN CA C 54.903 0.009 1 81 3 28 GLN CB C 31.238 0.041 1 82 3 28 GLN N N 121.026 0.015 1 83 4 29 GLU H H 8.399 0.002 1 84 4 29 GLU CA C 55.220 0.421 1 85 4 29 GLU CB C 31.084 0.039 1 86 4 29 GLU N N 123.876 0.034 1 87 5 30 ILE H H 9.254 0.004 1 88 5 30 ILE CA C 60.505 0.061 1 89 5 30 ILE CB C 41.962 0.110 1 90 5 30 ILE N N 125.679 0.058 1 91 6 31 ARG H H 8.508 0.001 1 92 6 31 ARG CA C 54.809 0.088 1 93 6 31 ARG CB C 31.485 0.017 1 94 6 31 ARG N N 126.516 0.039 1 95 7 32 VAL H H 8.960 0.004 1 96 7 32 VAL CA C 59.622 0.019 1 97 7 32 VAL CB C 35.843 0.066 1 98 7 32 VAL N N 121.403 0.051 1 99 8 33 ARG H H 8.479 0.002 1 100 8 33 ARG CA C 55.282 0.421 1 101 8 33 ARG CB C 31.541 0.015 1 102 8 33 ARG N N 125.326 0.049 1 103 9 34 VAL H H 8.790 0.001 1 104 9 34 VAL CA C 60.812 0.421 1 105 9 34 VAL CB C 34.126 0.227 1 106 9 34 VAL N N 123.411 0.013 1 107 10 35 GLU H H 8.532 0.002 1 108 10 35 GLU CA C 54.706 0.014 1 109 10 35 GLU CB C 31.326 0.227 1 110 10 35 GLU N N 124.977 0.048 1 111 11 36 LYS H H 8.274 0.002 1 112 11 36 LYS CA C 56.788 0.006 1 113 11 36 LYS CB C 31.061 0.052 1 114 11 36 LYS N N 122.817 0.033 1 115 12 37 ASP H H 8.294 0.002 1 116 12 37 ASP CA C 52.545 0.421 1 117 12 37 ASP CB C 41.273 0.227 1 118 12 37 ASP N N 125.785 0.036 1 119 13 38 PRO CA C 64.610 0.421 1 120 13 38 PRO CB C 34.140 0.227 1 121 14 39 GLU H H 8.069 0.001 1 122 14 39 GLU CA C 54.655 0.022 1 123 14 39 GLU CB C 31.810 0.227 1 124 14 39 GLU N N 121.325 0.014 1 125 15 40 LEU H H 8.751 0.001 1 126 15 40 LEU CA C 57.523 0.008 1 127 15 40 LEU CB C 42.043 0.005 1 128 15 40 LEU N N 120.637 0.049 1 129 16 41 GLY H H 8.272 0.002 1 130 16 41 GLY CA C 45.900 0.023 1 131 16 41 GLY N N 102.109 0.025 1 132 17 42 PHE H H 7.039 0.001 1 133 17 42 PHE CA C 55.387 0.061 1 134 17 42 PHE CB C 41.135 0.024 1 135 17 42 PHE N N 112.411 0.011 1 136 18 43 SER H H 8.844 0.002 1 137 18 43 SER CA C 56.667 0.008 1 138 18 43 SER CB C 66.216 0.064 1 139 18 43 SER N N 115.405 0.026 1 140 19 44 ILE H H 8.770 0.003 1 141 19 44 ILE CA C 59.063 0.009 1 142 19 44 ILE CB C 43.529 0.227 1 143 19 44 ILE N N 113.701 0.049 1 144 20 45 SER H H 9.218 0.004 1 145 20 45 SER CA C 57.600 0.019 1 146 20 45 SER CB C 66.759 0.022 1 147 20 45 SER N N 115.842 0.028 1 148 21 46 GLY H H 8.476 0.002 1 149 21 46 GLY CA C 44.684 0.001 1 150 21 46 GLY N N 109.184 0.019 1 151 22 47 GLY H H 7.314 0.003 1 152 22 47 GLY CA C 44.160 0.018 1 153 22 47 GLY N N 109.354 0.040 1 154 23 48 VAL H H 8.274 0.001 1 155 23 48 VAL CA C 64.609 0.079 1 156 23 48 VAL CB C 31.756 0.227 1 157 23 48 VAL N N 122.186 0.065 1 158 24 49 GLY H H 9.523 0.002 1 159 24 49 GLY CA C 45.847 0.066 1 160 24 49 GLY N N 117.992 0.026 1 161 25 50 GLY H H 8.062 0.001 1 162 25 50 GLY CA C 44.571 0.011 1 163 25 50 GLY N N 107.416 0.035 1 164 26 51 ARG H H 8.603 0.003 1 165 26 51 ARG CA C 55.839 0.047 1 166 26 51 ARG CB C 29.734 0.038 1 167 26 51 ARG N N 117.676 0.037 1 168 27 52 GLY H H 8.324 0.001 1 169 27 52 GLY CA C 44.758 0.021 1 170 27 52 GLY N N 108.479 0.010 1 171 28 53 ASN H H 8.084 0.003 1 172 28 53 ASN CA C 51.432 0.421 1 173 28 53 ASN CB C 41.132 0.227 1 174 28 53 ASN N N 115.111 0.017 1 175 29 54 PRO CA C 63.722 0.019 1 176 29 54 PRO CB C 31.548 0.227 1 177 30 55 PHE H H 8.087 0.002 1 178 30 55 PHE CA C 59.052 0.029 1 179 30 55 PHE CB C 39.955 0.016 1 180 30 55 PHE N N 119.539 0.030 1 181 31 56 ARG H H 8.627 0.001 1 182 31 56 ARG CA C 52.437 0.421 1 183 31 56 ARG CB C 31.754 0.227 1 184 31 56 ARG N N 119.240 0.022 1 185 32 57 PRO CA C 64.616 0.074 1 186 32 57 PRO CB C 32.247 0.227 1 187 33 58 ASP H H 8.528 0.001 1 188 33 58 ASP CA C 54.173 0.097 1 189 33 58 ASP CB C 40.168 0.036 1 190 33 58 ASP N N 115.533 0.023 1 191 34 59 ASP H H 7.776 0.001 1 192 34 59 ASP CA C 53.442 0.061 1 193 34 59 ASP CB C 44.351 0.035 1 194 34 59 ASP N N 121.774 0.022 1 195 35 60 ASP H H 8.550 0.002 1 196 35 60 ASP CA C 54.551 0.021 1 197 35 60 ASP CB C 40.231 0.051 1 198 35 60 ASP N N 127.161 0.033 1 199 36 61 GLY H H 9.439 0.001 1 200 36 61 GLY CA C 45.175 0.032 1 201 36 61 GLY N N 106.888 0.035 1 202 37 62 ILE H H 9.239 0.003 1 203 37 62 ILE CA C 57.441 0.026 1 204 37 62 ILE CB C 35.935 0.082 1 205 37 62 ILE N N 121.305 0.025 1 206 38 63 PHE H H 8.951 0.005 1 207 38 63 PHE CA C 56.102 0.023 1 208 38 63 PHE CB C 43.383 0.051 1 209 38 63 PHE N N 124.107 0.020 1 210 39 64 VAL H H 9.420 0.001 1 211 39 64 VAL CA C 63.417 0.023 1 212 39 64 VAL CB C 31.837 0.227 1 213 39 64 VAL N N 123.425 0.015 1 214 40 65 THR H H 9.121 0.001 1 215 40 65 THR CA C 63.098 0.421 1 216 40 65 THR CB C 69.450 0.227 1 217 40 65 THR N N 121.526 0.008 1 218 41 66 ARG H H 7.472 0.002 1 219 41 66 ARG CA C 55.413 0.156 1 220 41 66 ARG CB C 33.199 0.059 1 221 41 66 ARG N N 119.833 0.033 1 222 42 67 VAL H H 8.791 0.001 1 223 42 67 VAL CA C 61.487 0.025 1 224 42 67 VAL CB C 34.451 0.227 1 225 42 67 VAL N N 123.153 0.049 1 226 43 68 GLN H H 8.526 0.002 1 227 43 68 GLN CA C 56.494 0.076 1 228 43 68 GLN CB C 29.191 0.009 1 229 43 68 GLN N N 126.094 0.033 1 230 44 69 ARG H H 8.602 0.001 1 231 44 69 ARG CA C 57.403 0.078 1 232 44 69 ARG CB C 30.250 0.083 1 233 44 69 ARG N N 120.641 0.057 1 234 45 70 ARG H H 7.971 0.002 1 235 45 70 ARG CA C 55.290 0.008 1 236 45 70 ARG CB C 31.401 0.019 1 237 45 70 ARG N N 116.750 0.038 1 238 46 71 GLY H H 8.357 0.001 1 239 46 71 GLY CA C 44.546 0.136 1 240 46 71 GLY N N 108.511 0.007 1 241 47 72 SER H H 10.046 0.001 1 242 47 72 SER CA C 61.719 0.421 1 243 47 72 SER CB C 63.384 0.077 1 244 47 72 SER N N 118.815 0.062 1 245 48 73 ALA H H 8.960 0.002 1 246 48 73 ALA CA C 54.939 0.025 1 247 48 73 ALA CB C 18.926 0.017 1 248 48 73 ALA N N 122.358 0.035 1 249 49 74 SER H H 7.752 0.001 1 250 49 74 SER CA C 61.280 0.008 1 251 49 74 SER CB C 63.878 0.016 1 252 49 74 SER N N 112.672 0.023 1 253 50 75 LYS H H 7.651 0.003 1 254 50 75 LYS CA C 56.570 0.057 1 255 50 75 LYS CB C 32.842 0.045 1 256 50 75 LYS N N 119.319 0.019 1 257 51 76 LEU H H 7.512 0.001 1 258 51 76 LEU CA C 55.890 0.124 1 259 51 76 LEU CB C 46.171 0.011 1 260 51 76 LEU N N 118.105 0.048 1 261 52 77 LEU H H 7.940 0.001 1 262 52 77 LEU CA C 52.834 0.005 1 263 52 77 LEU CB C 46.055 0.007 1 264 52 77 LEU N N 117.712 0.009 1 265 53 78 GLN H H 8.857 0.002 1 266 53 78 GLN CA C 52.576 0.421 1 267 53 78 GLN CB C 30.536 0.227 1 268 53 78 GLN N N 119.210 0.029 1 269 54 79 PRO CA C 63.294 0.096 1 270 54 79 PRO CB C 31.147 0.067 1 271 55 80 GLY H H 8.932 0.005 1 272 55 80 GLY CA C 43.670 0.053 1 273 55 80 GLY N N 116.814 0.043 1 274 56 81 ASP H H 7.703 0.001 1 275 56 81 ASP CA C 55.784 0.039 1 276 56 81 ASP CB C 41.470 0.007 1 277 56 81 ASP N N 123.243 0.046 1 278 57 82 LYS H H 8.328 0.001 1 279 57 82 LYS CA C 54.441 0.041 1 280 57 82 LYS CB C 34.907 0.013 1 281 57 82 LYS N N 124.647 0.041 1 282 58 83 ILE H H 8.677 0.002 1 283 58 83 ILE CA C 61.901 0.031 1 284 58 83 ILE CB C 39.371 0.227 1 285 58 83 ILE N N 125.887 0.056 1 286 59 84 ILE H H 8.918 0.001 1 287 59 84 ILE CA C 61.430 0.002 1 288 59 84 ILE CB C 38.507 0.011 1 289 59 84 ILE N N 121.539 0.074 1 290 60 85 GLN H H 7.829 0.001 1 291 60 85 GLN CA C 55.471 0.041 1 292 60 85 GLN CB C 33.860 0.001 1 293 60 85 GLN N N 124.390 0.025 1 294 61 86 ALA H H 8.585 0.002 1 295 61 86 ALA CA C 50.927 0.016 1 296 61 86 ALA CB C 22.120 0.004 1 297 61 86 ALA N N 125.680 0.048 1 298 62 87 ASN H H 9.545 0.002 1 299 62 87 ASN CA C 53.547 0.062 1 300 62 87 ASN CB C 36.558 0.080 1 301 62 87 ASN N N 124.344 0.019 1 302 63 88 GLY H H 8.421 0.001 1 303 63 88 GLY CA C 45.510 0.003 1 304 63 88 GLY N N 102.147 0.067 1 305 64 89 TYR H H 8.455 0.002 1 306 64 89 TYR CA C 57.994 0.074 1 307 64 89 TYR CB C 38.847 0.008 1 308 64 89 TYR N N 121.079 0.015 1 309 65 90 SER H H 9.029 0.004 1 310 65 90 SER CA C 59.090 0.059 1 311 65 90 SER CB C 63.935 0.161 1 312 65 90 SER N N 117.740 0.034 1 313 66 91 PHE H H 8.584 0.002 1 314 66 91 PHE CA C 55.242 0.421 1 315 66 91 PHE CB C 38.311 0.085 1 316 66 91 PHE N N 129.392 0.065 1 317 67 92 ILE H H 8.230 0.002 1 318 67 92 ILE CA C 61.561 0.046 1 319 67 92 ILE CB C 36.869 0.010 1 320 67 92 ILE N N 123.415 0.037 1 321 68 93 ASN H H 9.105 0.004 1 322 68 93 ASN CA C 54.273 0.072 1 323 68 93 ASN CB C 37.460 0.068 1 324 68 93 ASN N N 123.955 0.035 1 325 69 94 ILE H H 7.690 0.002 1 326 69 94 ILE CA C 60.132 0.001 1 327 69 94 ILE CB C 42.040 0.227 1 328 69 94 ILE N N 116.531 0.038 1 329 70 95 GLU H H 8.562 0.012 1 330 70 95 GLU CA C 56.681 0.005 1 331 70 95 GLU CB C 30.870 0.069 1 332 70 95 GLU N N 125.770 0.145 1 333 71 96 HIS H H 9.530 0.001 1 334 71 96 HIS CA C 61.862 0.052 1 335 71 96 HIS CB C 30.277 0.227 1 336 71 96 HIS N N 124.162 0.035 1 337 72 97 GLY H H 8.912 0.002 1 338 72 97 GLY CA C 47.052 0.008 1 339 72 97 GLY N N 103.908 0.046 1 340 73 98 GLN H H 7.064 0.002 1 341 73 98 GLN CA C 57.862 0.018 1 342 73 98 GLN CB C 28.068 0.032 1 343 73 98 GLN N N 121.495 0.045 1 344 74 99 ALA H H 7.660 0.002 1 345 74 99 ALA CA C 55.210 0.016 1 346 74 99 ALA CB C 18.092 0.055 1 347 74 99 ALA N N 122.442 0.047 1 348 75 100 VAL H H 7.958 0.002 1 349 75 100 VAL CA C 66.668 0.015 1 350 75 100 VAL CB C 32.052 0.041 1 351 75 100 VAL N N 115.600 0.016 1 352 76 101 SER H H 7.802 0.002 1 353 76 101 SER CA C 61.756 0.298 1 354 76 101 SER CB C 62.715 0.084 1 355 76 101 SER N N 114.304 0.009 1 356 77 102 LEU H H 8.128 0.001 1 357 77 102 LEU CA C 57.694 0.028 1 358 77 102 LEU CB C 41.939 0.048 1 359 77 102 LEU N N 122.755 0.049 1 360 78 103 LEU H H 7.717 0.002 1 361 78 103 LEU CA C 57.843 0.023 1 362 78 103 LEU CB C 41.121 0.007 1 363 78 103 LEU N N 115.713 0.029 1 364 79 104 LYS H H 7.669 0.001 1 365 79 104 LYS CA C 59.042 0.014 1 366 79 104 LYS CB C 32.688 0.021 1 367 79 104 LYS N N 116.744 0.034 1 368 80 105 THR H H 7.536 0.003 1 369 80 105 THR CA C 63.981 0.421 1 370 80 105 THR CB C 69.996 0.002 1 371 80 105 THR N N 111.308 0.023 1 372 81 106 PHE H H 7.145 0.002 1 373 81 106 PHE CA C 55.532 0.037 1 374 81 106 PHE CB C 38.374 0.052 1 375 81 106 PHE N N 121.142 0.003 1 376 82 107 GLN H H 8.907 0.002 1 377 82 107 GLN CA C 55.757 0.421 1 378 82 107 GLN CB C 30.455 0.084 1 379 82 107 GLN N N 121.264 0.040 1 380 83 108 ASN H H 9.000 0.002 1 381 83 108 ASN CA C 57.313 0.035 1 382 83 108 ASN CB C 38.721 0.026 1 383 83 108 ASN N N 115.885 0.031 1 384 84 109 THR H H 8.554 0.001 1 385 84 109 THR CA C 62.065 0.050 1 386 84 109 THR CB C 71.047 0.021 1 387 84 109 THR N N 117.046 0.025 1 388 85 110 VAL H H 9.233 0.002 1 389 85 110 VAL CA C 61.074 0.018 1 390 85 110 VAL CB C 33.995 0.060 1 391 85 110 VAL N N 125.476 0.022 1 392 86 111 GLU H H 8.817 0.002 1 393 86 111 GLU CA C 55.248 0.026 1 394 86 111 GLU CB C 30.280 0.013 1 395 86 111 GLU N N 128.192 0.015 1 396 87 112 LEU H H 9.436 0.002 1 397 87 112 LEU CA C 53.206 0.421 1 398 87 112 LEU CB C 45.166 0.062 1 399 87 112 LEU N N 128.566 0.041 1 400 88 113 ILE H H 8.270 0.001 1 401 88 113 ILE CA C 61.321 0.033 1 402 88 113 ILE CB C 37.516 0.057 1 403 88 113 ILE N N 120.683 0.047 1 404 89 114 ILE H H 9.163 0.003 1 405 89 114 ILE CA C 57.255 0.028 1 406 89 114 ILE CB C 42.358 0.027 1 407 89 114 ILE N N 123.497 0.032 1 408 90 115 VAL H H 9.108 0.003 1 409 90 115 VAL CA C 61.437 0.066 1 410 90 115 VAL CB C 34.290 0.070 1 411 90 115 VAL N N 120.063 0.015 1 412 91 116 ARG H H 8.982 0.001 1 413 91 116 ARG CA C 54.564 0.071 1 414 91 116 ARG CB C 34.673 0.227 1 415 91 116 ARG N N 131.509 0.017 1 416 92 117 GLU H H 8.991 0.002 1 417 92 117 GLU CA C 56.493 0.042 1 418 92 117 GLU CB C 30.363 0.021 1 419 92 117 GLU N N 126.642 0.025 1 420 93 118 VAL H H 8.510 0.002 1 421 93 118 VAL CA C 61.700 0.007 1 422 93 118 VAL CB C 33.468 0.047 1 423 93 118 VAL N N 122.458 0.021 1 424 94 119 SER H H 8.485 0.001 1 425 94 119 SER CA C 58.375 0.070 1 426 94 119 SER CB C 64.244 0.010 1 427 94 119 SER N N 120.042 0.036 1 428 95 120 SER H H 8.102 0.001 1 429 95 120 SER CA C 59.974 0.421 1 430 95 120 SER CB C 64.912 0.227 1 431 95 120 SER N N 123.726 0.019 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '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_S47 _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 17 GLY H H 7.529 0.002 1 2 -8 17 GLY CA C 44.380 0.421 1 3 -8 17 GLY N N 109.213 0.047 1 4 -5 20 SER H H 8.183 0.001 1 5 -5 20 SER N N 115.428 0.006 1 6 -4 21 GLU H H 8.552 0.001 1 7 -4 21 GLU N N 122.536 0.035 1 stop_ save_