data_25077 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the PDZ domain and the linker of the Protein Tyrosine phosphatase non-receptor type 4 ; _BMRB_accession_number 25077 _BMRB_flat_file_name bmr25077.str _Entry_type original _Submission_date 2014-07-04 _Accession_date 2014-07-04 _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 Maisonneuve Pierre . . 2 Caillet-Saguy Celia . . 3 Babault Nicolas . . 4 Cordier Florence . . 5 wolff Nicolas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 116 "13C chemical shifts" 367 "15N chemical shifts" 116 "T1 relaxation values" 107 "T2 relaxation values" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-19 original author . stop_ _Original_release_date 2014-09-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Regulation of the Catalytic Activity of the Human Phosphatase PTPN4 by Its PDZ Domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25158884 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maisonneuve Pierre . . 2 Caillet-Saguy Celia . . 3 Raynal Bertrand . . 4 Gilquin Bernard . . 5 Chaffotte Alain . . 6 Perez Javier . . 7 Zinn-Justin Sophie . . 8 Delepierre Muriel . . 9 Buc Henri . . 10 Cordier Florence . . 11 Wolff Nicolas . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume . _Journal_issue . _Journal_ISSN 1742-4658 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . loop_ _Keyword 'Protein Tyrosine Phosphatase' 'Intramolecular Regulation' 'PDZ Domain' Enzymology 'Protein Dynamics' 'PDZ Binding Motif' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PTPN4 PDZ-linker' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PTPN4 PDZ-linker' $Protein-tyrosine_phosphatase_4 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_Protein-tyrosine_phosphatase_4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Protein-tyrosine_phosphatase_4 _Molecular_mass 15604.6 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MSSPEKPTPNGGIPHDNLVL IRMKPDENGRFGFNVKGGYD QKMPVIVSRVAPGTPADLCV PRLNEGDQVVLINGRDIAEH THDQVVLFIKASCERHSGEL MLLVRPNAVYDVVEEKLENE PDFQYIPEKAPLDSVHQDDH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 SER 3 4 SER 4 5 PRO 5 6 GLU 6 7 LYS 7 8 PRO 8 9 THR 9 10 PRO 10 11 ASN 11 12 GLY 12 13 GLY 13 14 ILE 14 15 PRO 15 16 HIS 16 17 ASP 17 18 ASN 18 19 LEU 19 20 VAL 20 21 LEU 21 22 ILE 22 23 ARG 23 24 MET 24 25 LYS 25 26 PRO 26 27 ASP 27 28 GLU 28 29 ASN 29 30 GLY 30 31 ARG 31 32 PHE 32 33 GLY 33 34 PHE 34 35 ASN 35 36 VAL 36 37 LYS 37 38 GLY 38 39 GLY 39 40 TYR 40 41 ASP 41 42 GLN 42 43 LYS 43 44 MET 44 45 PRO 45 46 VAL 46 47 ILE 47 48 VAL 48 49 SER 49 50 ARG 50 51 VAL 51 52 ALA 52 53 PRO 53 54 GLY 54 55 THR 55 56 PRO 56 57 ALA 57 58 ASP 58 59 LEU 59 60 CYS 60 61 VAL 61 62 PRO 62 63 ARG 63 64 LEU 64 65 ASN 65 66 GLU 66 67 GLY 67 68 ASP 68 69 GLN 69 70 VAL 70 71 VAL 71 72 LEU 72 73 ILE 73 74 ASN 74 75 GLY 75 76 ARG 76 77 ASP 77 78 ILE 78 79 ALA 79 80 GLU 80 81 HIS 81 82 THR 82 83 HIS 83 84 ASP 84 85 GLN 85 86 VAL 86 87 VAL 87 88 LEU 88 89 PHE 89 90 ILE 90 91 LYS 91 92 ALA 92 93 SER 93 94 CYS 94 95 GLU 95 96 ARG 96 97 HIS 97 98 SER 98 99 GLY 99 100 GLU 100 101 LEU 101 102 MET 102 103 LEU 103 104 LEU 104 105 VAL 105 106 ARG 106 107 PRO 107 108 ASN 108 109 ALA 109 110 VAL 110 111 TYR 111 112 ASP 112 113 VAL 113 114 VAL 114 115 GLU 115 116 GLU 116 117 LYS 117 118 LEU 118 119 GLU 119 120 ASN 120 121 GLU 121 122 PRO 122 123 ASP 123 124 PHE 124 125 GLN 125 126 TYR 126 127 ILE 127 128 PRO 128 129 GLU 129 130 LYS 130 131 ALA 131 132 PRO 132 133 LEU 133 134 ASP 134 135 SER 135 136 VAL 136 137 HIS 137 138 GLN 138 139 ASP 139 140 ASP 140 141 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2CS5 "Solution Structure Of Pdz Domain Of Protein Tyrosine Phosphatase, Non-Receptor Type 4" 77.86 119 97.25 98.17 2.59e-70 PDB 2VPH "Crystal Structure Of The Human Protein Tyrosine Phosphatase, Non-Receptor Type 4, Pdz Domain" 70.00 100 96.94 96.94 3.62e-61 PDB 3NFK "Crystal Structure Of The Ptpn4 Pdz Domain Complexed With The C- Terminus Of A Rabies Virus G Protein" 75.71 107 100.00 100.00 3.00e-70 PDB 3NFL "Crystal Structure Of The Ptpn4 Pdz Domain Complexed With The C- Terminus Of The Glun2a Nmda Receptor Subunit" 75.71 107 100.00 100.00 3.00e-70 DBJ BAG37355 "unnamed protein product [Homo sapiens]" 99.29 926 100.00 100.00 5.15e-90 DBJ BAH13435 "unnamed protein product [Homo sapiens]" 99.29 559 100.00 100.00 1.05e-92 GB AAA36530 "protein-tyrosine phophatase [Homo sapiens]" 99.29 926 100.00 100.00 5.15e-90 GB AAH10674 "Protein tyrosine phosphatase, non-receptor type 4 (megakaryocyte) [Homo sapiens]" 99.29 926 100.00 100.00 5.15e-90 GB AAY24016 "unknown [Homo sapiens]" 99.29 303 100.00 100.00 7.34e-96 GB ADZ15528 "protein tyrosine phosphatase, non-receptor type 4 (megakaryocyte) [synthetic construct]" 99.29 926 100.00 100.00 5.15e-90 GB AIC49534 "PTPN4, partial [synthetic construct]" 99.29 926 100.00 100.00 5.15e-90 REF NP_001093949 "tyrosine-protein phosphatase non-receptor type 4 [Rattus norvegicus]" 99.29 926 97.12 99.28 2.77e-87 REF NP_001253553 "tyrosine-protein phosphatase non-receptor type 4 [Macaca mulatta]" 99.29 926 99.28 99.28 4.96e-89 REF NP_002821 "tyrosine-protein phosphatase non-receptor type 4 [Homo sapiens]" 99.29 926 100.00 100.00 5.15e-90 REF XP_002712421 "PREDICTED: tyrosine-protein phosphatase non-receptor type 4 isoform X2 [Oryctolagus cuniculus]" 99.29 926 97.84 99.28 8.92e-88 REF XP_002749576 "PREDICTED: tyrosine-protein phosphatase non-receptor type 4 [Callithrix jacchus]" 99.29 926 98.56 99.28 5.44e-89 SP P29074 "RecName: Full=Tyrosine-protein phosphatase non-receptor type 4; AltName: Full=Protein-tyrosine phosphatase MEG1; Short=MEG; Sho" 99.29 926 100.00 100.00 5.15e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Protein-tyrosine_phosphatase_4 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 $Protein-tyrosine_phosphatase_4 'recombinant technology' . Escherichia coli . pDEST15 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein-tyrosine_phosphatase_4 450 uM '[U-100% 13C; U-100% 15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein-tyrosine_phosphatase_4 326 uM '[U-99% 15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 2.5 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.5 . pH pressure 1 . atm 'ionic strength' 0.2 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.5 . pH 'ionic strength' 0.2 . M pressure 1 . atm 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 H 1 'methyl protons' ppm 0 external direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ save_chemical_shift_reference_2 _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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 '2D 1H-15N HSQC' '3D HNCO' '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 'PTPN4 PDZ-linker' _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 5 4 PRO CA C 63.297 0.000 1 2 5 4 PRO CB C 32.053 0.012 1 3 6 5 GLU H H 8.410 0.003 1 4 6 5 GLU C C 176.805 0.000 1 5 6 5 GLU CA C 56.573 0.013 1 6 6 5 GLU CB C 30.220 0.026 1 7 6 5 GLU N N 120.765 0.122 1 8 7 6 LYS H H 8.226 0.001 1 9 7 6 LYS C C 176.164 0.000 1 10 7 6 LYS CA C 53.950 0.000 1 11 7 6 LYS CB C 32.612 0.000 1 12 7 6 LYS N N 123.292 0.021 1 13 8 7 PRO CA C 62.906 0.000 1 14 8 7 PRO CB C 32.100 0.000 1 15 9 8 THR H H 8.300 0.001 1 16 9 8 THR C C 176.794 0.000 1 17 9 8 THR CA C 59.693 0.000 1 18 9 8 THR CB C 69.626 0.000 1 19 9 8 THR N N 116.995 0.017 1 20 11 10 ASN CA C 53.373 0.089 1 21 11 10 ASN CB C 38.779 0.092 1 22 12 11 GLY H H 8.343 0.003 1 23 12 11 GLY C C 175.773 0.000 1 24 12 11 GLY CA C 45.493 0.015 1 25 12 11 GLY N N 109.445 0.015 1 26 13 12 GLY H H 8.162 0.001 1 27 13 12 GLY C C 174.537 0.000 1 28 13 12 GLY CA C 44.930 0.009 1 29 13 12 GLY N N 108.402 0.004 1 30 14 13 ILE H H 7.965 0.005 1 31 14 13 ILE C C 173.593 0.000 1 32 14 13 ILE CA C 55.337 0.000 1 33 14 13 ILE CB C 38.713 0.000 1 34 14 13 ILE N N 121.529 0.048 1 35 16 15 HIS CA C 55.714 0.015 1 36 16 15 HIS CB C 29.657 0.007 1 37 17 16 ASP H H 8.451 0.001 1 38 17 16 ASP C C 175.274 0.000 1 39 17 16 ASP CA C 54.277 0.064 1 40 17 16 ASP CB C 41.268 0.022 1 41 17 16 ASP N N 121.772 0.030 1 42 18 17 ASN H H 8.428 0.002 1 43 18 17 ASN C C 175.503 0.000 1 44 18 17 ASN CA C 53.355 0.025 1 45 18 17 ASN CB C 38.611 0.004 1 46 18 17 ASN N N 118.594 0.035 1 47 19 18 LEU H H 7.660 0.001 1 48 19 18 LEU C C 173.758 0.000 1 49 19 18 LEU CA C 53.944 0.024 1 50 19 18 LEU CB C 43.342 0.006 1 51 19 18 LEU N N 119.664 0.023 1 52 20 19 VAL H H 9.130 0.004 1 53 20 19 VAL C C 176.798 0.000 1 54 20 19 VAL CA C 61.361 0.043 1 55 20 19 VAL CB C 35.117 0.025 1 56 20 19 VAL N N 122.045 0.022 1 57 21 20 LEU H H 8.209 0.001 1 58 21 20 LEU C C 173.721 0.000 1 59 21 20 LEU CA C 54.191 0.016 1 60 21 20 LEU CB C 43.001 0.048 1 61 21 20 LEU N N 129.063 0.015 1 62 22 21 ILE H H 9.318 0.003 1 63 22 21 ILE C C 175.054 0.000 1 64 22 21 ILE CA C 59.248 0.021 1 65 22 21 ILE CB C 40.081 0.023 1 66 22 21 ILE N N 130.238 0.027 1 67 23 22 ARG H H 8.329 0.001 1 68 23 22 ARG C C 174.426 0.000 1 69 23 22 ARG CA C 54.041 0.028 1 70 23 22 ARG CB C 33.768 0.033 1 71 23 22 ARG N N 125.575 0.024 1 72 24 23 MET H H 8.809 0.001 1 73 24 23 MET C C 175.265 0.000 1 74 24 23 MET CA C 54.868 0.015 1 75 24 23 MET CB C 37.561 0.020 1 76 24 23 MET N N 118.038 0.051 1 77 25 24 LYS H H 8.590 0.002 1 78 25 24 LYS C C 173.005 0.000 1 79 25 24 LYS CA C 53.705 0.000 1 80 25 24 LYS CB C 33.408 0.000 1 81 25 24 LYS N N 122.162 0.015 1 82 26 25 PRO CA C 62.041 0.088 1 83 26 25 PRO CB C 31.288 0.000 1 84 27 26 ASP H H 8.240 0.002 1 85 27 26 ASP C C 176.612 0.000 1 86 27 26 ASP CA C 52.287 0.026 1 87 27 26 ASP CB C 40.730 0.012 1 88 27 26 ASP N N 118.344 0.115 1 89 28 27 GLU H H 9.037 0.002 1 90 28 27 GLU C C 178.160 0.000 1 91 28 27 GLU CA C 58.668 0.029 1 92 28 27 GLU CB C 28.712 0.013 1 93 28 27 GLU N N 117.103 0.019 1 94 29 28 ASN H H 8.318 0.004 1 95 29 28 ASN C C 176.685 0.000 1 96 29 28 ASN CA C 52.767 0.027 1 97 29 28 ASN CB C 39.756 0.002 1 98 29 28 ASN N N 116.965 0.142 1 99 30 29 GLY H H 8.190 0.001 1 100 30 29 GLY C C 175.250 0.000 1 101 30 29 GLY CA C 46.021 0.022 1 102 30 29 GLY N N 108.976 0.020 1 103 31 30 ARG H H 8.068 0.001 1 104 31 30 ARG C C 173.221 0.000 1 105 31 30 ARG CA C 54.915 0.009 1 106 31 30 ARG CB C 32.373 0.009 1 107 31 30 ARG N N 118.834 0.017 1 108 32 31 PHE H H 8.671 0.004 1 109 32 31 PHE C C 176.050 0.000 1 110 32 31 PHE CA C 59.566 0.042 1 111 32 31 PHE CB C 42.562 0.053 1 112 32 31 PHE N N 115.977 0.048 1 113 33 32 GLY H H 8.133 0.003 1 114 33 32 GLY C C 176.393 0.000 1 115 33 32 GLY CA C 45.260 0.014 1 116 33 32 GLY N N 104.567 0.034 1 117 34 33 PHE H H 7.018 0.002 1 118 34 33 PHE C C 173.199 0.000 1 119 34 33 PHE CA C 53.828 0.017 1 120 34 33 PHE CB C 43.227 0.017 1 121 34 33 PHE N N 112.339 0.027 1 122 35 34 ASN H H 8.617 0.002 1 123 35 34 ASN C C 172.860 0.000 1 124 35 34 ASN CA C 51.429 0.023 1 125 35 34 ASN CB C 42.763 0.023 1 126 35 34 ASN N N 118.537 0.010 1 127 36 35 VAL H H 8.783 0.003 1 128 36 35 VAL C C 174.885 0.000 1 129 36 35 VAL CA C 58.497 0.024 1 130 36 35 VAL CB C 35.459 0.017 1 131 36 35 VAL N N 111.563 0.030 1 132 37 36 LYS H H 9.239 0.006 1 133 37 36 LYS C C 174.847 0.000 1 134 37 36 LYS CA C 54.157 0.041 1 135 37 36 LYS CB C 36.568 0.021 1 136 37 36 LYS N N 120.554 0.023 1 137 38 37 GLY H H 8.008 0.005 1 138 38 37 GLY C C 174.622 0.000 1 139 38 37 GLY CA C 44.633 0.003 1 140 38 37 GLY N N 106.159 0.042 1 141 39 38 GLY H H 7.455 0.007 1 142 39 38 GLY C C 173.376 0.000 1 143 39 38 GLY CA C 43.376 0.016 1 144 39 38 GLY N N 102.143 0.049 1 145 40 39 TYR H H 8.736 0.001 1 146 40 39 TYR C C 175.711 0.000 1 147 40 39 TYR CA C 62.036 0.022 1 148 40 39 TYR CB C 39.956 0.023 1 149 40 39 TYR N N 122.040 0.017 1 150 41 40 ASP H H 10.053 0.003 1 151 41 40 ASP C C 178.679 0.000 1 152 41 40 ASP CA C 54.852 0.020 1 153 41 40 ASP CB C 38.203 0.020 1 154 41 40 ASP N N 113.501 0.044 1 155 42 41 GLN H H 7.220 0.001 1 156 42 41 GLN C C 176.550 0.000 1 157 42 41 GLN CA C 54.908 0.016 1 158 42 41 GLN CB C 29.039 0.024 1 159 42 41 GLN N N 117.654 0.013 1 160 43 42 LYS H H 7.643 0.001 1 161 43 42 LYS C C 174.438 0.000 1 162 43 42 LYS CA C 56.536 0.023 1 163 43 42 LYS CB C 29.087 0.001 1 164 43 42 LYS N N 114.523 0.014 1 165 44 43 MET H H 7.317 0.002 1 166 44 43 MET C C 174.854 0.000 1 167 44 43 MET CA C 52.837 0.000 1 168 44 43 MET CB C 36.126 0.000 1 169 44 43 MET N N 115.091 0.024 1 170 45 44 PRO CA C 62.092 0.011 1 171 45 44 PRO CB C 32.239 0.007 1 172 46 45 VAL H H 8.459 0.002 1 173 46 45 VAL C C 173.860 0.000 1 174 46 45 VAL CA C 62.597 0.036 1 175 46 45 VAL CB C 30.597 0.010 1 176 46 45 VAL N N 119.819 0.019 1 177 47 46 ILE H H 8.666 0.003 1 178 47 46 ILE C C 175.156 0.000 1 179 47 46 ILE CA C 57.103 0.033 1 180 47 46 ILE CB C 41.311 0.025 1 181 47 46 ILE N N 128.318 0.040 1 182 48 47 VAL H H 8.850 0.005 1 183 48 47 VAL C C 176.250 0.000 1 184 48 47 VAL CA C 63.793 0.034 1 185 48 47 VAL CB C 31.308 0.018 1 186 48 47 VAL N N 124.940 0.028 1 187 49 48 SER H H 9.240 0.001 1 188 49 48 SER C C 176.029 0.000 1 189 49 48 SER CA C 58.275 0.028 1 190 49 48 SER CB C 64.417 0.041 1 191 49 48 SER N N 126.588 0.029 1 192 50 49 ARG H H 7.237 0.001 1 193 50 49 ARG C C 174.658 0.000 1 194 50 49 ARG CA C 56.205 0.016 1 195 50 49 ARG CB C 33.824 0.078 1 196 50 49 ARG N N 121.765 0.019 1 197 51 50 VAL H H 9.093 0.001 1 198 51 50 VAL C C 174.292 0.000 1 199 51 50 VAL CA C 62.773 0.044 1 200 51 50 VAL CB C 34.123 0.013 1 201 51 50 VAL N N 127.066 0.023 1 202 52 51 ALA H H 8.800 0.003 1 203 52 51 ALA C C 175.123 0.000 1 204 52 51 ALA CA C 49.840 0.000 1 205 52 51 ALA CB C 18.483 0.000 1 206 52 51 ALA N N 131.878 0.021 1 207 53 52 PRO CA C 63.047 0.035 1 208 53 52 PRO CB C 32.030 0.028 1 209 54 53 GLY H H 10.460 0.001 1 210 54 53 GLY C C 178.899 0.000 1 211 54 53 GLY CA C 45.888 0.006 1 212 54 53 GLY N N 112.041 0.011 1 213 55 54 THR H H 7.157 0.003 1 214 55 54 THR C C 173.641 0.000 1 215 55 54 THR CA C 60.625 0.000 1 216 55 54 THR CB C 68.134 0.000 1 217 55 54 THR N N 111.040 0.022 1 218 56 55 PRO CA C 66.758 0.016 1 219 56 55 PRO CB C 32.562 0.000 1 220 57 56 ALA H H 8.054 0.002 1 221 57 56 ALA C C 178.365 0.000 1 222 57 56 ALA CA C 54.366 0.029 1 223 57 56 ALA CB C 20.450 0.023 1 224 57 56 ALA N N 116.698 0.015 1 225 58 57 ASP H H 7.245 0.001 1 226 58 57 ASP C C 174.535 0.000 1 227 58 57 ASP CA C 54.747 0.055 1 228 58 57 ASP CB C 45.028 0.010 1 229 58 57 ASP N N 112.503 0.025 1 230 59 58 LEU H H 7.500 0.001 1 231 59 58 LEU C C 177.694 0.000 1 232 59 58 LEU CA C 54.876 0.006 1 233 59 58 LEU CB C 43.640 0.028 1 234 59 58 LEU N N 114.671 0.017 1 235 60 59 CYS H H 7.613 0.002 1 236 60 59 CYS C C 177.146 0.000 1 237 60 59 CYS CA C 56.764 0.028 1 238 60 59 CYS CB C 28.298 0.009 1 239 60 59 CYS N N 119.408 0.030 1 240 61 60 VAL H H 7.976 0.001 1 241 61 60 VAL C C 172.315 0.000 1 242 61 60 VAL CA C 59.377 0.000 1 243 61 60 VAL CB C 34.987 0.000 1 244 61 60 VAL N N 118.529 0.005 1 245 62 61 PRO CA C 63.203 0.047 1 246 62 61 PRO CB C 33.949 0.004 1 247 63 62 ARG H H 7.848 0.001 1 248 63 62 ARG C C 174.049 0.000 1 249 63 62 ARG CA C 56.712 0.010 1 250 63 62 ARG CB C 31.581 0.015 1 251 63 62 ARG N N 121.189 0.028 1 252 64 63 LEU H H 7.016 0.002 1 253 64 63 LEU C C 175.831 0.000 1 254 64 63 LEU CA C 54.291 0.055 1 255 64 63 LEU CB C 43.903 0.014 1 256 64 63 LEU N N 124.873 0.017 1 257 65 64 ASN H H 8.247 0.004 1 258 65 64 ASN C C 172.917 0.000 1 259 65 64 ASN CA C 51.310 0.023 1 260 65 64 ASN CB C 41.703 0.006 1 261 65 64 ASN N N 120.605 0.079 1 262 66 65 GLU H H 8.699 0.001 1 263 66 65 GLU C C 175.504 0.000 1 264 66 65 GLU CA C 58.255 0.021 1 265 66 65 GLU CB C 28.399 0.010 1 266 66 65 GLU N N 120.530 0.015 1 267 67 66 GLY H H 9.178 0.003 1 268 67 66 GLY C C 177.429 0.000 1 269 67 66 GLY CA C 44.858 0.014 1 270 67 66 GLY N N 113.156 0.018 1 271 68 67 ASP H H 7.930 0.002 1 272 68 67 ASP C C 174.059 0.000 1 273 68 67 ASP CA C 55.688 0.002 1 274 68 67 ASP CB C 40.502 0.027 1 275 68 67 ASP N N 122.899 0.016 1 276 69 68 GLN H H 8.445 0.002 1 277 69 68 GLN C C 175.017 0.000 1 278 69 68 GLN CA C 53.737 0.032 1 279 69 68 GLN CB C 41.194 0.000 1 280 69 68 GLN N N 121.161 0.055 1 281 70 69 VAL H H 8.833 0.002 1 282 70 69 VAL C C 176.170 0.000 1 283 70 69 VAL CA C 63.594 0.032 1 284 70 69 VAL CB C 32.034 0.000 1 285 70 69 VAL N N 127.892 0.040 1 286 71 70 VAL H H 8.852 0.002 1 287 71 70 VAL C C 173.597 0.000 1 288 71 70 VAL CA C 64.504 0.024 1 289 71 70 VAL CB C 33.150 0.037 1 290 71 70 VAL N N 127.222 0.077 1 291 72 71 LEU H H 7.586 0.002 1 292 72 71 LEU C C 175.829 0.000 1 293 72 71 LEU CA C 53.434 0.056 1 294 72 71 LEU CB C 46.423 0.028 1 295 72 71 LEU N N 114.427 0.033 1 296 73 72 ILE H H 8.130 0.001 1 297 73 72 ILE C C 176.771 0.000 1 298 73 72 ILE CA C 60.757 0.029 1 299 73 72 ILE CB C 39.680 0.031 1 300 73 72 ILE N N 117.277 0.017 1 301 74 73 ASN H H 9.941 0.003 1 302 74 73 ASN C C 175.500 0.000 1 303 74 73 ASN CA C 54.550 0.018 1 304 74 73 ASN CB C 36.926 0.040 1 305 74 73 ASN N N 128.559 0.023 1 306 75 74 GLY H H 8.766 0.007 1 307 75 74 GLY C C 175.402 0.000 1 308 75 74 GLY CA C 45.358 0.002 1 309 75 74 GLY N N 102.715 0.014 1 310 76 75 ARG H H 8.065 0.001 1 311 76 75 ARG C C 172.795 0.000 1 312 76 75 ARG CA C 54.694 0.030 1 313 76 75 ARG CB C 31.809 0.024 1 314 76 75 ARG N N 122.258 0.016 1 315 77 76 ASP H H 8.671 0.001 1 316 77 76 ASP C C 175.025 0.000 1 317 77 76 ASP CA C 54.826 0.010 1 318 77 76 ASP CB C 41.016 0.036 1 319 77 76 ASP N N 125.329 0.026 1 320 78 77 ILE H H 6.939 0.001 1 321 78 77 ILE C C 177.907 0.000 1 322 78 77 ILE CA C 60.192 0.014 1 323 78 77 ILE CB C 37.278 0.010 1 324 78 77 ILE N N 118.327 0.026 1 325 79 78 ALA H H 8.406 0.003 1 326 79 78 ALA C C 177.182 0.000 1 327 79 78 ALA CA C 55.973 0.059 1 328 79 78 ALA CB C 19.276 0.012 1 329 79 78 ALA N N 125.308 0.030 1 330 80 79 GLU H H 8.550 0.002 1 331 80 79 GLU C C 178.967 0.000 1 332 80 79 GLU CA C 55.134 0.027 1 333 80 79 GLU CB C 28.974 0.014 1 334 80 79 GLU N N 113.173 0.059 1 335 81 80 HIS H H 7.725 0.004 1 336 81 80 HIS C C 175.501 0.000 1 337 81 80 HIS CA C 56.897 0.059 1 338 81 80 HIS CB C 32.027 0.000 1 339 81 80 HIS N N 119.008 0.023 1 340 82 81 THR H H 8.859 0.004 1 341 82 81 THR C C 176.614 0.000 1 342 82 81 THR CA C 61.620 0.042 1 343 82 81 THR CB C 70.380 0.069 1 344 82 81 THR N N 113.958 0.030 1 345 83 82 HIS H H 9.995 0.009 1 346 83 82 HIS C C 174.243 0.000 1 347 83 82 HIS CA C 61.753 0.045 1 348 83 82 HIS CB C 28.980 0.040 1 349 83 82 HIS N N 121.561 0.083 1 350 84 83 ASP H H 9.030 0.010 1 351 84 83 ASP C C 176.641 0.000 1 352 84 83 ASP CA C 57.229 0.046 1 353 84 83 ASP CB C 40.233 0.052 1 354 84 83 ASP N N 115.604 0.077 1 355 85 84 GLN H H 7.578 0.004 1 356 85 84 GLN C C 179.083 0.000 1 357 85 84 GLN CA C 58.550 0.011 1 358 85 84 GLN CB C 28.492 0.022 1 359 85 84 GLN N N 118.404 0.065 1 360 86 85 VAL H H 8.410 0.003 1 361 86 85 VAL C C 178.463 0.000 1 362 86 85 VAL CA C 67.732 0.030 1 363 86 85 VAL CB C 31.131 0.000 1 364 86 85 VAL N N 120.966 0.038 1 365 87 86 VAL H H 7.828 0.008 1 366 87 86 VAL C C 177.268 0.000 1 367 87 86 VAL CA C 67.114 0.072 1 368 87 86 VAL CB C 31.613 0.058 1 369 87 86 VAL N N 118.540 0.031 1 370 88 87 LEU H H 7.739 0.002 1 371 88 87 LEU C C 179.030 0.000 1 372 88 87 LEU CA C 57.991 0.002 1 373 88 87 LEU CB C 41.329 0.066 1 374 88 87 LEU N N 120.089 0.030 1 375 89 88 PHE H H 8.174 0.003 1 376 89 88 PHE C C 175.109 0.000 1 377 89 88 PHE CA C 59.208 0.021 1 378 89 88 PHE CB C 38.375 0.032 1 379 89 88 PHE N N 120.394 0.069 1 380 90 89 ILE H H 8.033 0.003 1 381 90 89 ILE C C 179.253 0.000 1 382 90 89 ILE CA C 66.182 0.028 1 383 90 89 ILE CB C 38.141 0.029 1 384 90 89 ILE N N 120.347 0.022 1 385 91 90 LYS H H 7.868 0.001 1 386 91 90 LYS C C 177.774 0.000 1 387 91 90 LYS CA C 58.985 0.030 1 388 91 90 LYS CB C 32.846 0.018 1 389 91 90 LYS N N 119.029 0.054 1 390 92 91 ALA H H 8.136 0.008 1 391 92 91 ALA C C 178.276 0.000 1 392 92 91 ALA CA C 53.634 0.045 1 393 92 91 ALA CB C 18.241 0.001 1 394 92 91 ALA N N 121.035 0.061 1 395 93 92 SER H H 7.985 0.001 1 396 93 92 SER N N 116.636 0.025 1 397 94 93 CYS CA C 59.856 0.040 1 398 94 93 CYS CB C 27.637 0.010 1 399 95 94 GLU H H 7.591 0.008 1 400 95 94 GLU C C 174.959 0.000 1 401 95 94 GLU CA C 56.464 0.000 1 402 95 94 GLU CB C 30.563 0.000 1 403 95 94 GLU N N 119.590 0.025 1 404 96 95 ARG H H 7.800 0.001 1 405 96 95 ARG C C 176.758 0.000 1 406 96 95 ARG N N 119.091 0.021 1 407 98 97 SER CA C 58.643 0.034 1 408 98 97 SER CB C 63.186 0.000 1 409 99 98 GLY H H 8.197 0.003 1 410 99 98 GLY C C 174.745 0.000 1 411 99 98 GLY CA C 45.571 0.016 1 412 99 98 GLY N N 108.919 0.022 1 413 100 99 GLU H H 7.687 0.001 1 414 100 99 GLU C C 173.048 0.000 1 415 100 99 GLU CA C 56.003 0.028 1 416 100 99 GLU CB C 32.401 0.014 1 417 100 99 GLU N N 117.761 0.013 1 418 101 100 LEU H H 8.922 0.001 1 419 101 100 LEU C C 174.798 0.000 1 420 101 100 LEU CA C 54.096 0.035 1 421 101 100 LEU CB C 44.586 0.021 1 422 101 100 LEU N N 126.578 0.015 1 423 102 101 MET H H 8.523 0.004 1 424 102 101 MET C C 174.677 0.000 1 425 102 101 MET CA C 53.608 0.018 1 426 102 101 MET CB C 35.109 0.011 1 427 102 101 MET N N 124.712 0.012 1 428 103 102 LEU H H 9.454 0.001 1 429 103 102 LEU C C 175.078 0.000 1 430 103 102 LEU CA C 52.660 0.028 1 431 103 102 LEU CB C 45.897 0.068 1 432 103 102 LEU N N 125.299 0.014 1 433 104 103 LEU H H 8.364 0.004 1 434 104 103 LEU C C 174.651 0.000 1 435 104 103 LEU CA C 54.044 0.041 1 436 104 103 LEU CB C 44.024 0.023 1 437 104 103 LEU N N 124.672 0.037 1 438 105 104 VAL H H 9.231 0.003 1 439 105 104 VAL C C 176.437 0.000 1 440 105 104 VAL CA C 58.428 0.019 1 441 105 104 VAL CB C 35.704 0.021 1 442 105 104 VAL N N 121.056 0.021 1 443 106 105 ARG H H 9.261 0.002 1 444 106 105 ARG C C 173.746 0.000 1 445 106 105 ARG CA C 52.194 0.000 1 446 106 105 ARG CB C 32.183 0.000 1 447 106 105 ARG N N 124.149 0.019 1 448 107 106 PRO CA C 62.430 0.040 1 449 107 106 PRO CB C 32.771 0.016 1 450 108 107 ASN H H 9.054 0.001 1 451 108 107 ASN C C 176.582 0.000 1 452 108 107 ASN CA C 53.839 0.034 1 453 108 107 ASN CB C 38.645 0.014 1 454 108 107 ASN N N 119.865 0.009 1 455 109 108 ALA H H 7.960 0.001 1 456 109 108 ALA C C 174.802 0.000 1 457 109 108 ALA CA C 52.781 0.020 1 458 109 108 ALA CB C 19.843 0.008 1 459 109 108 ALA N N 124.011 0.012 1 460 110 109 VAL H H 7.905 0.001 1 461 110 109 VAL C C 177.238 0.000 1 462 110 109 VAL CA C 62.128 0.024 1 463 110 109 VAL CB C 32.761 0.014 1 464 110 109 VAL N N 118.367 0.011 1 465 111 110 TYR H H 8.022 0.001 1 466 111 110 TYR C C 175.465 0.000 1 467 111 110 TYR CA C 57.294 0.015 1 468 111 110 TYR CB C 39.060 0.013 1 469 111 110 TYR N N 123.392 0.007 1 470 112 111 ASP H H 8.180 0.000 1 471 112 111 ASP C C 174.952 0.000 1 472 112 111 ASP CA C 54.122 0.016 1 473 112 111 ASP CB C 41.326 0.015 1 474 112 111 ASP N N 122.288 0.013 1 475 113 112 VAL H H 7.961 0.001 1 476 113 112 VAL C C 175.543 0.000 1 477 113 112 VAL CA C 62.220 0.014 1 478 113 112 VAL CB C 32.800 0.017 1 479 113 112 VAL N N 120.648 0.048 1 480 114 113 VAL H H 8.197 0.001 1 481 114 113 VAL C C 175.956 0.000 1 482 114 113 VAL CA C 62.250 0.031 1 483 114 113 VAL CB C 32.389 0.000 1 484 114 113 VAL N N 124.952 0.012 1 485 115 114 GLU H H 8.419 0.001 1 486 115 114 GLU C C 175.927 0.000 1 487 115 114 GLU CA C 56.376 0.023 1 488 115 114 GLU CB C 30.535 0.037 1 489 115 114 GLU N N 125.389 0.021 1 490 116 115 GLU H H 8.390 0.002 1 491 116 115 GLU C C 176.093 0.000 1 492 116 115 GLU CA C 56.436 0.019 1 493 116 115 GLU CB C 30.465 0.012 1 494 116 115 GLU N N 123.151 0.018 1 495 117 116 LYS H H 8.349 0.002 1 496 117 116 LYS C C 175.982 0.000 1 497 117 116 LYS CA C 55.917 0.027 1 498 117 116 LYS CB C 32.991 0.005 1 499 117 116 LYS N N 123.313 0.055 1 500 118 117 LEU H H 8.346 0.001 1 501 118 117 LEU C C 176.189 0.000 1 502 118 117 LEU CA C 55.032 0.000 1 503 118 117 LEU CB C 42.324 0.000 1 504 118 117 LEU N N 124.553 0.032 1 505 119 118 GLU CA C 56.445 0.032 1 506 119 118 GLU CB C 30.324 0.004 1 507 120 119 ASN H H 8.309 0.001 1 508 120 119 ASN C C 175.971 0.000 1 509 120 119 ASN CA C 53.011 0.014 1 510 120 119 ASN CB C 39.267 0.006 1 511 120 119 ASN N N 118.954 0.017 1 512 121 120 GLU H H 8.294 0.000 1 513 121 120 GLU C C 174.730 0.000 1 514 121 120 GLU CA C 54.563 0.000 1 515 121 120 GLU CB C 29.695 0.000 1 516 121 120 GLU N N 122.404 0.008 1 517 122 121 PRO CA C 63.292 0.021 1 518 122 121 PRO CB C 32.061 0.010 1 519 123 122 ASP H H 8.298 0.000 1 520 123 122 ASP C C 176.435 0.000 1 521 123 122 ASP CA C 54.146 0.018 1 522 123 122 ASP CB C 41.031 0.016 1 523 123 122 ASP N N 119.607 0.011 1 524 124 123 PHE H H 8.001 0.001 1 525 124 123 PHE C C 176.015 0.000 1 526 124 123 PHE CA C 57.900 0.024 1 527 124 123 PHE CB C 39.550 0.004 1 528 124 123 PHE N N 120.522 0.004 1 529 125 124 GLN H H 8.055 0.001 1 530 125 124 GLN C C 175.307 0.000 1 531 125 124 GLN CA C 55.422 0.015 1 532 125 124 GLN CB C 29.644 0.002 1 533 125 124 GLN N N 122.050 0.039 1 534 126 125 TYR H H 8.102 0.001 1 535 126 125 TYR C C 174.727 0.000 1 536 126 125 TYR CA C 57.846 0.023 1 537 126 125 TYR CB C 38.735 0.036 1 538 126 125 TYR N N 122.330 0.018 1 539 127 126 ILE H H 7.937 0.000 1 540 127 126 ILE C C 174.810 0.000 1 541 127 126 ILE CA C 56.951 0.000 1 542 127 126 ILE CB C 37.366 0.000 1 543 127 126 ILE N N 126.765 0.011 1 544 128 127 PRO CA C 63.012 0.034 1 545 128 127 PRO CB C 32.083 0.002 1 546 129 128 GLU H H 8.376 0.002 1 547 129 128 GLU C C 176.755 0.000 1 548 129 128 GLU CA C 56.638 0.036 1 549 129 128 GLU CB C 30.292 0.032 1 550 129 128 GLU N N 120.991 0.070 1 551 130 129 LYS H H 8.228 0.001 1 552 130 129 LYS C C 176.377 0.000 1 553 130 129 LYS CA C 55.814 0.022 1 554 130 129 LYS CB C 33.199 0.008 1 555 130 129 LYS N N 122.495 0.016 1 556 131 130 ALA H H 8.289 0.001 1 557 131 130 ALA C C 175.731 0.000 1 558 131 130 ALA CA C 50.473 0.000 1 559 131 130 ALA CB C 18.082 0.000 1 560 131 130 ALA N N 127.086 0.013 1 561 132 131 PRO CA C 62.957 0.024 1 562 132 131 PRO CB C 32.015 0.012 1 563 133 132 LEU H H 8.297 0.001 1 564 133 132 LEU C C 177.061 0.000 1 565 133 132 LEU CA C 55.308 0.000 1 566 133 132 LEU CB C 42.318 0.023 1 567 133 132 LEU N N 122.105 0.032 1 568 134 133 ASP H H 8.378 0.003 1 569 134 133 ASP C C 177.335 0.000 1 570 134 133 ASP CA C 54.305 0.025 1 571 134 133 ASP CB C 41.212 0.072 1 572 134 133 ASP N N 121.329 0.021 1 573 135 134 SER H H 8.097 0.001 1 574 135 134 SER C C 176.206 0.000 1 575 135 134 SER CA C 58.324 0.062 1 576 135 134 SER CB C 63.762 0.007 1 577 135 134 SER N N 115.492 0.011 1 578 136 135 VAL H H 7.977 0.002 1 579 136 135 VAL C C 174.471 0.000 1 580 136 135 VAL CA C 62.429 0.032 1 581 136 135 VAL CB C 32.579 0.027 1 582 136 135 VAL N N 121.146 0.038 1 583 137 136 HIS H H 8.332 0.005 1 584 137 136 HIS C C 175.869 0.000 1 585 137 136 HIS CA C 53.850 0.000 1 586 137 136 HIS CB C 30.467 0.000 1 587 137 136 HIS N N 123.176 0.135 1 588 139 138 ASP CA C 55.340 0.021 1 589 139 138 ASP CB C 41.238 0.078 1 590 140 139 ASP H H 8.248 0.003 1 591 140 139 ASP C C 177.274 0.000 1 592 140 139 ASP CA C 55.303 0.000 1 593 140 139 ASP CB C 41.096 0.055 1 594 140 139 ASP N N 120.604 0.048 1 595 141 140 HIS H H 7.817 0.007 1 596 141 140 HIS C C 175.153 0.000 1 597 141 140 HIS CA C 57.246 0.000 1 598 141 140 HIS CB C 30.288 0.000 1 599 141 140 HIS N N 123.490 0.090 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $Analysis stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 599.427 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name 'PTPN4 PDZ-linker' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 5 GLU N 0.63633 0.03477 2 6 LYS N 0.60171 0.02741 3 8 THR N 0.67141 0.01835 4 11 GLY N 0.61013 0.02135 5 12 GLY N 0.63553 0.01443 6 13 ILE N 0.65209 0.01982 7 16 ASP N 0.69205 0.03604 8 17 ASN N 0.65223 0.02767 9 18 LEU N 0.80185 0.01341 10 19 VAL N 0.84236 0.00622 11 20 LEU N 0.83299 0.01238 12 21 ILE N 0.80195 0.01736 13 22 ARG N 0.82808 0.01451 14 23 MET N 0.80685 0.01329 15 24 LYS N 0.84257 0.01478 16 26 ASP N 0.78100 0.00953 17 27 GLU N 0.75873 0.03674 18 30 ARG N 0.76971 0.01112 19 31 PHE N 0.76193 0.02244 20 32 GLY N 0.76338 0.02648 21 33 PHE N 0.81209 0.01202 22 34 ASN N 0.81133 0.01362 23 35 VAL N 0.74605 0.02404 24 36 LYS N 0.79624 0.00884 25 37 GLY N 0.77028 0.01169 26 38 GLY N 0.87134 0.01525 27 39 TYR N 0.74343 0.01437 28 40 ASP N 0.72643 0.01878 29 41 GLN N 0.76723 0.01290 30 42 LYS N 0.73911 0.01614 31 43 MET N 0.85771 0.01121 32 45 VAL N 0.85722 0.02472 33 46 ILE N 0.78124 0.01365 34 47 VAL N 0.83390 0.01610 35 48 SER N 0.76757 0.00724 36 49 ARG N 0.78764 0.00722 37 50 VAL N 0.85437 0.00667 38 51 ALA N 0.82883 0.00612 39 53 GLY N 0.89087 0.00889 40 54 THR N 0.81986 0.02328 41 56 ALA N 0.77569 0.01149 42 57 ASP N 0.82210 0.01654 43 58 LEU N 0.83979 0.01876 44 59 CYS N 0.77134 0.00860 45 60 VAL N 0.83982 0.02095 46 62 ARG N 0.89224 0.01740 47 63 LEU N 0.79739 0.00685 48 64 ASN N 0.76091 0.03064 49 65 GLU N 0.78494 0.00831 50 66 GLY N 0.88940 0.01099 51 67 ASP N 0.78744 0.00826 52 68 GLN N 0.77677 0.02186 53 69 VAL N 0.81236 0.01640 54 70 VAL N 0.79910 0.02004 55 71 LEU N 0.81158 0.01275 56 72 ILE N 0.78217 0.01512 57 73 ASN N 0.78564 0.01167 58 74 GLY N 0.74569 0.07079 59 76 ASP N 0.75738 0.01438 60 77 ILE N 0.84523 0.01813 61 78 ALA N 0.83264 0.13118 62 79 GLU N 0.77602 0.02640 63 80 HIS N 0.80105 0.00775 64 81 THR N 0.78380 0.01577 65 82 HIS N 0.76653 0.01118 66 83 ASP N 0.74964 0.00945 67 84 GLN N 0.75190 0.02433 68 86 VAL N 0.76026 0.01701 69 87 LEU N 0.76218 0.01226 70 88 PHE N 0.72307 0.02260 71 90 LYS N 0.77684 0.01191 72 91 ALA N 0.75567 0.00929 73 92 SER N 0.74209 0.06850 74 94 GLU N 0.85474 0.05641 75 95 ARG N 0.67908 0.02651 76 99 GLU N 0.72227 0.01637 77 100 LEU N 0.75823 0.01757 78 101 MET N 0.79491 0.01460 79 102 LEU N 0.80375 0.00288 80 104 VAL N 0.78023 0.00962 81 105 ARG N 0.83759 0.01085 82 107 ASN N 0.85384 0.00736 83 108 ALA N 0.70760 0.01643 84 109 VAL N 0.69644 0.01293 85 110 TYR N 0.62511 0.01818 86 111 ASP N 0.60640 0.01859 87 112 VAL N 0.66226 0.01705 88 113 VAL N 0.66981 0.00782 89 114 GLU N 0.65567 0.01744 90 115 GLU N 0.61024 0.01974 91 116 LYS N 0.59848 0.02211 92 117 LEU N 0.62177 0.02497 93 119 ASN N 0.61261 0.02689 94 120 GLU N 0.59304 0.02620 95 122 ASP N 0.57793 0.02339 96 123 PHE N 0.58621 0.02315 97 124 GLN N 0.60600 0.02245 98 125 TYR N 0.58781 0.02140 99 126 ILE N 0.61335 0.00707 100 128 GLU N 0.60552 0.01798 101 129 LYS N 0.59984 0.01632 102 130 ALA N 0.62194 0.02062 103 132 LEU N 0.60066 0.03010 104 133 ASP N 0.60087 0.03036 105 134 SER N 0.61959 0.03149 106 135 VAL N 0.63675 0.01726 107 139 ASP N 0.76757 0.03360 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $Analysis stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 599.427 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name 'PTPN4 PDZ-linker' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 5 GLU N 0.20669 0.00376 . . 2 6 LYS N 0.30690 0.00187 . . 3 8 THR N 0.15262 0.00807 . . 4 11 GLY N 0.19381 0.02955 . . 5 12 GLY N 0.17547 0.00677 . . 6 13 ILE N 0.21912 0.01894 . . 7 16 ASP N 0.40732 0.05430 . . 8 17 ASN N 0.08624 0.00144 . . 9 18 LEU N 0.07514 5.88713e-04 . . 10 19 VAL N 0.04917 0.00151 . . 11 20 LEU N 0.06618 8.61292e-04 . . 12 21 ILE N 0.06140 4.36343e-04 . . 13 22 ARG N 0.07144 0.00323 . . 14 23 MET N 0.06481 0.00134 . . 15 24 LYS N 0.07657 0.00184 . . 16 26 ASP N 0.06540 0.00190 . . 17 27 GLU N 0.06857 5.13968e-04 . . 18 29 GLY N 0.06235 5.88499e-04 . . 19 30 ARG N 0.06399 8.16193e-04 . . 20 31 PHE N 0.06971 9.17740e-04 . . 21 32 GLY N 0.06433 0.00120 . . 22 33 PHE N 0.06037 3.63022e-04 . . 23 34 ASN N 0.05980 0.00106 . . 24 35 VAL N 0.06368 0.00438 . . 25 36 LYS N 0.06196 0.00201 . . 26 37 GLY N 0.07883 0.00780 . . 27 38 GLY N 0.06209 8.56694e-04 . . 28 40 ASP N 0.06335 5.18072e-04 . . 29 41 GLN N 0.07024 0.00226 . . 30 42 LYS N 0.07579 0.00620 . . 31 43 MET N 0.08434 0.01470 . . 32 45 VAL N 0.06302 0.00167 . . 33 46 ILE N 0.06379 3.03513e-04 . . 34 47 VAL N 0.06701 0.00196 . . 35 48 SER N 0.05942 0.00287 . . 36 49 ARG N 0.07230 5.03355e-04 . . 37 50 VAL N 0.07137 0.00159 . . 38 51 ALA N 0.06230 4.02512e-04 . . 39 53 GLY N 0.06480 0.00169 . . 40 54 THR N 0.06529 0.00104 . . 41 56 ALA N 0.05836 5.64936e-04 . . 42 57 ASP N 0.06964 0.00508 . . 43 58 LEU N 0.06389 0.00211 . . 44 59 CYS N 0.07744 0.00566 . . 45 60 VAL N 0.06398 0.00232 . . 46 62 ARG N 0.06797 0.00104 . . 47 63 LEU N 0.06459 0.00272 . . 48 65 GLU N 0.06967 0.00177 . . 49 66 GLY N 0.06818 0.00121 . . 50 67 ASP N 0.06002 0.00116 . . 51 69 VAL N 0.06398 7.32654e-04 . . 52 70 VAL N 0.06672 0.00111 . . 53 71 LEU N 0.06440 6.86731e-04 . . 54 72 ILE N 0.06505 0.00178 . . 55 73 ASN N 0.06363 7.51947e-04 . . 56 74 GLY N 0.06205 0.00442 . . 57 76 ASP N 0.06168 0.00153 . . 58 77 ILE N 0.06521 0.00212 . . 59 79 GLU N 0.06631 2.70494e-04 . . 60 81 THR N 0.06991 0.00571 . . 61 82 HIS N 0.06234 0.00219 . . 62 83 ASP N 0.06636 4.62948e-04 . . 63 84 GLN N 0.05965 0.00171 . . 64 86 VAL N 0.06213 0.00135 . . 65 87 LEU N 0.07337 0.00545 . . 66 88 PHE N 0.07030 0.00132 . . 67 90 LYS N 0.05665 0.00132 . . 68 91 ALA N 0.06653 6.54646e-04 . . 69 94 GLU N 0.07578 0.00462 . . 70 95 ARG N 0.06840 0.00141 . . 71 98 GLY N 0.08070 0.01276 . . 72 99 GLU N 0.08434 4.92186e-04 . . 73 100 LEU N 0.06822 8.79827e-04 . . 74 101 MET N 0.06614 0.00251 . . 75 102 LEU N 0.06924 0.00351 . . 76 104 VAL N 0.06203 1.15491e-04 . . 77 105 ARG N 0.06380 5.40539e-04 . . 78 107 ASN N 0.06828 0.00142 . . 79 108 ALA N 0.09783 0.00464 . . 80 109 VAL N 0.11201 3.94373e-04 . . 81 110 TYR N 0.13211 0.00339 . . 82 111 ASP N 0.14982 0.00230 . . 83 112 VAL N 0.19416 0.00977 . . 84 113 VAL N 0.11802 0.00676 . . 85 114 GLU N 0.12446 0.01019 . . 86 115 GLU N 0.22270 0.00317 . . 87 116 LYS N 0.24331 0.01441 . . 88 117 LEU N 0.22744 0.02009 . . 89 119 ASN N 0.18865 0.01232 . . 90 120 GLU N 0.28603 0.01283 . . 91 122 ASP N 0.21531 0.00435 . . 92 123 PHE N 0.21971 0.00288 . . 93 125 TYR N 0.19780 0.00297 . . 94 126 ILE N 0.25482 0.00777 . . 95 128 GLU N 0.20093 0.01208 . . 96 129 LYS N 0.25114 0.00413 . . 97 130 ALA N 0.30459 0.03334 . . 98 132 LEU N 0.22670 0.01753 . . 99 133 ASP N 0.25207 0.02707 . . 100 134 SER N 0.25145 0.01654 . . 101 135 VAL N 0.31123 0.01974 . . 102 139 ASP N 0.27693 0.01762 . . 103 140 HIS N 0.65383 0.02381 . . stop_ save_