data_5131 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure, Dynamics and Binding Characteristics of the Second PDZ Domain of PTP-BL ; _BMRB_accession_number 5131 _BMRB_flat_file_name bmr5131.str _Entry_type original _Submission_date 2001-09-06 _Accession_date 2001-09-06 _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 Walma Tine . . 2 Spronk Chris A. . 3 Tessari Marco . . 4 Aelen Jan . . 5 Schepens Jan . . 6 Hendriks Wiljan . . 7 Vuister Geerten W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 residual_dipolar_couplings 1 T1_relaxation 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 492 "13C chemical shifts" 355 "15N chemical shifts" 102 "coupling constants" 101 "T1 relaxation values" 78 "residual dipolar couplings" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-02-05 update BMRB 'More links to related BMRB entries inserted' 2004-01-08 update BMRB 'Links to related BMRB entries inserted' 2003-09-29 update author 'addition of RDC and some chemical shifts' 2002-03-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6060 'PDZ2 from PTP-BL' 6091 'PDZ2 from PTP-BL (complex with NTR)' 6092 'PDZ2 from PTP-BL (complex with RIL)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, Dynamics and Binding Characteristics of the Second PDZ Domain of PTP-BL ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21881810 _PubMed_ID 11884147 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walma Tine . . 2 Spronk Chris A. . 3 Tessari Marco . . 4 Aelen Jan . . 5 Schepens Jan . . 6 Hendriks Wiljan . . 7 Vuister Geerten W. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 316 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1101 _Page_last 1110 _Year 2002 _Details . loop_ _Keyword PDZ2 PTP-BL FAS LIM 'solution structure' dynamics stop_ save_ ################################## # Molecular system description # ################################## save_system_PDZ2 _Saveframe_category molecular_system _Mol_system_name 'Second PDZ domain of PTP-BL' _Abbreviation_common PDZ2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDZ2 $PDZ2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'signal transduction' 'protein:protein interaction' 'protein tyrosine phosphatase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Protein Tyrosine Phosphatase-BAS Like' _Abbreviation_common PTP-BL _Molecular_mass 10837.30 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MHHHHHHMKPGDTFEVELAK TDGSLGISVTGGVNTSVRHG GIYVKAIIPKGAAESDGRIH KGDRVLAVNGVSLEGATHKQ AVETLRNTGQVVHLLLEKGQ VP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 MET 9 LYS 10 PRO 11 GLY 12 ASP 13 THR 14 PHE 15 GLU 16 VAL 17 GLU 18 LEU 19 ALA 20 LYS 21 THR 22 ASP 23 GLY 24 SER 25 LEU 26 GLY 27 ILE 28 SER 29 VAL 30 THR 31 GLY 32 GLY 33 VAL 34 ASN 35 THR 36 SER 37 VAL 38 ARG 39 HIS 40 GLY 41 GLY 42 ILE 43 TYR 44 VAL 45 LYS 46 ALA 47 ILE 48 ILE 49 PRO 50 LYS 51 GLY 52 ALA 53 ALA 54 GLU 55 SER 56 ASP 57 GLY 58 ARG 59 ILE 60 HIS 61 LYS 62 GLY 63 ASP 64 ARG 65 VAL 66 LEU 67 ALA 68 VAL 69 ASN 70 GLY 71 VAL 72 SER 73 LEU 74 GLU 75 GLY 76 ALA 77 THR 78 HIS 79 LYS 80 GLN 81 ALA 82 VAL 83 GLU 84 THR 85 LEU 86 ARG 87 ASN 88 THR 89 GLY 90 GLN 91 VAL 92 VAL 93 HIS 94 LEU 95 LEU 96 LEU 97 GLU 98 LYS 99 GLY 100 GLN 101 VAL 102 PRO stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 GenBank AAC42056 'tyrosine phosphatase' 92.16 126 98.94 98.94 1.91e-45 GenBank AAC42055 'tyrosine phosphatase' 92.16 117 98.94 98.94 5.03e-45 PDB 1VJ6 'Pdz2 From Ptp-Bl In Complex With The C-Terminal Ligand From The Apc Protein' 100.00 102 100.00 100.00 6.35e-51 PDB 1GM1 'Second Pdz Domain (Pdz2) Of Ptp-Bl' 91.18 94 100.00 100.00 3.18e-45 BMRB 6092 'Second PDZ domain from PTP-BL' 100.00 102 100.00 100.00 6.35e-51 BMRB 6091 'Second PDZ domain from PTP-BL' 100.00 102 100.00 100.00 6.35e-51 BMRB 6060 'Second PDZ domain from PTP-BL' 100.00 102 100.00 100.00 6.35e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $PDZ2 Mouse 10090 Eukaryota Metazoa Mus musculus cytoplasm stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name _Details $PDZ2 'recombinant technology' 'E. coli' Escherichia coli BL27 DE3 plasmid pET28a 'The protein contains a His tag (MHHHHHHM).' 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 $PDZ2 1.3 mM '[U-2H; U-15N; U-13C]' K2HPO4/KH2PO4 50 mM . KCl 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 1.8 loop_ _Task 'spectral processing' stop_ _Details ; Delaglio 1995, J Biomol NMR 6 277-293. ; save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task 'peak integration and assignment' stop_ _Details ; Bartels et al,1995, J Biomol NMR 5, 1-10. ; save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task 'simulated annealing' 'restrained molecular dynamics' stop_ _Details ; Brunger, AT. (1996) Yale University CHARMm v22 b5 Energy function parameters (parallhdg.pro) version 4.02 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBCBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HCCH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH' _Sample_label $sample_1 save_ save_3D_CCH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH' _Sample_label $sample_1 save_ save_3D_13C_NOESY_HSQC_(aliphatic)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY HSQC (aliphatic)' _Sample_label $sample_1 save_ save_3D_13C_NOESY_HMQC_(aromatic)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY HMQC (aromatic)' _Sample_label $sample_1 save_ save_3D_15N_Noesy_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N Noesy HSQC' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY HSQC (aliphatic)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY HMQC (aromatic)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N Noesy HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.2 n/a temperature 298 1 K 'ionic strength' 0.1 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name PDZ2 _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 . 9 LYS N N 119.592 0.000 1 2 . 9 LYS H H 7.903 0.000 1 3 . 9 LYS HA H 4.390 0.000 1 4 . 9 LYS HB2 H 1.954 0.000 1 5 . 9 LYS HB3 H 1.954 0.000 1 6 . 9 LYS CA C 58.939 0.015 1 7 . 10 PRO C C 177.620 0.000 1 8 . 10 PRO CD C 50.142 0.025 1 9 . 10 PRO CA C 64.473 0.019 1 10 . 10 PRO HA H 3.979 0.000 1 11 . 10 PRO CB C 31.903 0.043 1 12 . 10 PRO HB2 H 2.183 0.000 2 13 . 10 PRO HB3 H 1.853 0.000 2 14 . 10 PRO CG C 28.067 0.046 1 15 . 10 PRO HG2 H 2.180 0.000 2 16 . 10 PRO HG3 H 2.009 0.003 2 17 . 10 PRO HD2 H 3.815 0.003 2 18 . 10 PRO HD3 H 3.569 0.004 2 19 . 11 GLY N N 113.286 0.000 1 20 . 11 GLY C C 174.256 0.000 1 21 . 11 GLY H H 8.852 0.004 1 22 . 11 GLY CA C 45.255 0.007 1 23 . 11 GLY HA2 H 4.395 0.000 2 24 . 11 GLY HA3 H 3.775 0.002 2 25 . 12 ASP N N 121.840 0.000 1 26 . 12 ASP C C 176.751 0.000 1 27 . 12 ASP H H 8.491 0.008 1 28 . 12 ASP HA H 4.842 0.000 1 29 . 12 ASP CB C 41.582 0.002 1 30 . 12 ASP HB2 H 3.028 0.001 2 31 . 12 ASP HB3 H 2.814 0.000 2 32 . 13 THR N N 113.393 0.000 1 33 . 13 THR H H 8.415 0.004 1 34 . 13 THR CA C 60.746 0.036 1 35 . 13 THR HA H 5.665 0.001 1 36 . 13 THR CB C 70.650 0.019 1 37 . 13 THR HB H 4.152 0.000 1 38 . 13 THR HG2 H 1.163 0.000 1 39 . 13 THR CG2 C 21.957 0.026 1 40 . 14 PHE C C 171.468 0.000 1 41 . 14 PHE N N 120.244 0.000 1 42 . 14 PHE H H 9.321 0.000 1 43 . 14 PHE CA C 56.270 0.000 1 44 . 14 PHE HA H 4.997 0.000 1 45 . 14 PHE CB C 40.554 0.018 1 46 . 14 PHE HB2 H 3.180 0.000 2 47 . 14 PHE HB3 H 3.023 0.000 2 48 . 14 PHE HD1 H 6.979 0.012 1 49 . 14 PHE HD2 H 6.979 0.012 1 50 . 14 PHE HE1 H 6.800 0.003 1 51 . 14 PHE HE2 H 6.800 0.003 1 52 . 14 PHE CD1 C 133.753 0.000 3 53 . 14 PHE CE1 C 118.720 0.000 3 54 . 15 GLU C C 176.106 0.000 1 55 . 15 GLU N N 119.816 0.000 1 56 . 15 GLU H H 8.592 0.000 1 57 . 15 GLU CA C 54.071 0.040 1 58 . 15 GLU HA H 5.274 0.000 1 59 . 15 GLU CB C 33.389 0.000 1 60 . 15 GLU HB2 H 1.893 0.000 2 61 . 15 GLU HB3 H 1.863 0.000 2 62 . 15 GLU CG C 37.299 0.020 1 63 . 15 GLU HG2 H 2.183 0.001 1 64 . 15 GLU HG3 H 2.183 0.001 1 65 . 16 VAL N N 119.816 0.000 1 66 . 16 VAL C C 173.393 0.000 1 67 . 16 VAL H H 8.603 0.000 1 68 . 16 VAL CA C 60.893 0.039 1 69 . 16 VAL HA H 4.181 0.000 1 70 . 16 VAL CB C 36.780 0.003 1 71 . 16 VAL HB H 1.707 0.000 1 72 . 16 VAL CG1 C 21.657 0.014 1 73 . 16 VAL CG2 C 22.425 0.021 1 74 . 16 VAL HG1 H 0.853 0.000 1 75 . 16 VAL HG2 H 0.806 0.000 1 76 . 17 GLU C C 174.699 0.000 1 77 . 17 GLU N N 126.446 0.000 1 78 . 17 GLU H H 7.915 0.001 1 79 . 17 GLU CA C 54.871 0.024 1 80 . 17 GLU HA H 4.977 0.006 1 81 . 17 GLU CB C 30.825 0.009 1 82 . 17 GLU HB2 H 1.845 0.001 1 83 . 17 GLU HB3 H 1.845 0.001 1 84 . 17 GLU HG2 H 1.850 0.004 1 85 . 17 GLU HG3 H 1.850 0.004 1 86 . 17 GLU CG C 37.171 0.025 1 87 . 18 LEU C C 173.996 0.000 1 88 . 18 LEU N N 126.352 0.000 1 89 . 18 LEU H H 8.862 0.000 1 90 . 18 LEU CA C 53.160 0.006 1 91 . 18 LEU HA H 4.674 0.000 1 92 . 18 LEU CB C 46.146 0.018 1 93 . 18 LEU HB2 H 1.393 0.000 2 94 . 18 LEU HB3 H 1.287 0.000 2 95 . 18 LEU CG C 26.418 0.032 1 96 . 18 LEU HG H 1.408 0.000 1 97 . 18 LEU CD1 C 25.052 0.046 1 98 . 18 LEU HD1 H 0.777 0.000 1 99 . 18 LEU HD2 H 0.777 0.000 1 100 . 19 ALA C C 177.429 0.000 1 101 . 19 ALA N N 126.446 0.000 1 102 . 19 ALA H H 8.473 0.000 1 103 . 19 ALA CA C 49.921 0.015 1 104 . 19 ALA HA H 5.124 0.000 1 105 . 19 ALA HB H 1.340 0.000 1 106 . 19 ALA CB C 19.462 0.053 1 107 . 20 LYS C C 177.211 0.000 1 108 . 20 LYS N N 120.672 0.000 1 109 . 20 LYS H H 8.480 0.003 1 110 . 20 LYS CA C 57.729 0.020 1 111 . 20 LYS HA H 3.860 0.003 1 112 . 20 LYS CB C 34.434 0.013 1 113 . 20 LYS HB2 H 1.736 0.001 2 114 . 20 LYS HB3 H 1.398 0.000 2 115 . 20 LYS CG C 27.391 0.035 1 116 . 20 LYS HG2 H 1.410 0.000 2 117 . 20 LYS HG3 H 0.813 0.000 2 118 . 20 LYS CD C 30.034 0.016 1 119 . 20 LYS HD2 H 1.485 0.000 2 120 . 20 LYS HD3 H 1.243 0.000 2 121 . 20 LYS CE C 42.426 0.022 1 122 . 20 LYS HE2 H 2.842 0.000 2 123 . 20 LYS HE3 H 2.788 0.002 2 124 . 21 THR C C 174.733 0.000 1 125 . 21 THR N N 114.167 0.000 1 126 . 21 THR H H 8.092 0.000 1 127 . 21 THR CA C 61.051 0.019 1 128 . 21 THR HA H 4.520 0.000 1 129 . 21 THR HG2 H 1.216 0.000 1 130 . 21 THR CG2 C 22.001 0.001 1 131 . 22 ASP C C 176.558 0.000 1 132 . 22 ASP N N 126.024 0.000 1 133 . 22 ASP H H 9.394 0.000 1 134 . 22 ASP CA C 55.303 0.008 1 135 . 22 ASP HA H 4.326 0.000 1 136 . 22 ASP CB C 39.886 0.000 1 137 . 22 ASP HB2 H 2.930 0.000 2 138 . 22 ASP HB3 H 2.661 0.000 2 139 . 23 GLY N N 102.795 0.000 1 140 . 23 GLY C C 174.297 0.000 1 141 . 23 GLY H H 8.725 0.000 1 142 . 23 GLY CA C 45.901 0.008 1 143 . 23 GLY HA2 H 4.164 0.000 2 144 . 23 GLY HA3 H 3.665 0.000 2 145 . 24 SER N N 113.881 0.000 1 146 . 24 SER H H 8.022 0.000 1 147 . 24 SER HA H 5.041 0.000 1 148 . 25 LEU C C 177.178 0.000 1 149 . 25 LEU CA C 55.758 0.043 1 150 . 25 LEU HA H 4.295 0.004 1 151 . 25 LEU CB C 43.316 0.021 1 152 . 25 LEU HB2 H 1.829 0.002 2 153 . 25 LEU HB3 H 1.453 0.001 2 154 . 25 LEU CG C 25.946 0.029 1 155 . 25 LEU HG H 0.866 0.001 1 156 . 25 LEU CD1 C 23.461 0.052 1 157 . 25 LEU HD1 H 0.698 0.000 1 158 . 25 LEU HD2 H 0.698 0.000 1 159 . 26 GLY C C 176.106 0.000 1 160 . 26 GLY N N 105.611 0.000 1 161 . 26 GLY H H 8.859 0.000 1 162 . 26 GLY CA C 46.688 0.010 1 163 . 26 GLY HA2 H 4.231 0.000 2 164 . 26 GLY HA3 H 3.863 0.000 2 165 . 27 ILE C C 174.130 0.000 1 166 . 27 ILE N N 115.023 0.000 1 167 . 27 ILE H H 7.581 0.000 1 168 . 27 ILE CA C 59.661 0.007 1 169 . 27 ILE HA H 5.024 0.004 1 170 . 27 ILE CB C 42.710 0.000 1 171 . 27 ILE HB H 1.600 0.006 1 172 . 27 ILE HG2 H 0.716 0.000 1 173 . 27 ILE CG2 C 18.426 0.030 1 174 . 27 ILE CG1 C 25.938 0.037 1 175 . 27 ILE HG12 H 1.388 0.000 2 176 . 27 ILE HG13 H 0.662 0.000 2 177 . 27 ILE HD1 H 0.550 0.000 1 178 . 27 ILE CD1 C 13.050 0.000 1 179 . 28 SER C C 175.352 0.000 1 180 . 28 SER N N 119.294 0.000 1 181 . 28 SER H H 8.483 0.000 1 182 . 28 SER CA C 56.258 0.021 1 183 . 28 SER HA H 5.076 0.000 1 184 . 28 SER CB C 65.135 0.024 1 185 . 28 SER HB2 H 3.845 0.000 1 186 . 28 SER HB3 H 3.845 0.000 1 187 . 29 VAL C C 174.616 0.000 1 188 . 29 VAL N N 117.230 0.000 1 189 . 29 VAL H H 9.194 0.000 1 190 . 29 VAL CA C 59.333 0.030 1 191 . 29 VAL HA H 5.514 0.003 1 192 . 29 VAL CB C 35.369 0.005 1 193 . 29 VAL HB H 2.149 0.001 1 194 . 29 VAL HG1 H 0.587 0.000 2 195 . 29 VAL HG2 H 0.646 0.000 2 196 . 29 VAL CG1 C 21.386 0.000 1 197 . 29 VAL CG2 C 17.292 0.019 1 198 . 30 THR C C 171.786 0.000 1 199 . 30 THR N N 116.069 0.000 1 200 . 30 THR H H 9.292 0.000 1 201 . 30 THR HA H 4.761 0.000 1 202 . 30 THR CB C 70.493 0.010 1 203 . 30 THR HB H 3.918 0.000 1 204 . 30 THR HG2 H 1.123 0.000 1 205 . 30 THR CG2 C 18.992 0.017 1 206 . 31 GLY C C 174.364 0.000 1 207 . 31 GLY N N 112.168 0.000 1 208 . 31 GLY H H 8.441 0.001 1 209 . 31 GLY CA C 44.680 0.018 1 210 . 31 GLY HA2 H 5.325 0.000 2 211 . 31 GLY HA3 H 4.133 0.002 2 212 . 32 GLY C C 176.357 0.000 1 213 . 32 GLY N N 107.313 0.000 1 214 . 32 GLY H H 7.547 0.003 1 215 . 32 GLY CA C 43.840 0.000 1 216 . 32 GLY HA2 H 4.583 0.000 2 217 . 32 GLY HA3 H 3.783 0.000 2 218 . 33 VAL C C 175.771 0.000 1 219 . 33 VAL N N 117.139 0.000 1 220 . 33 VAL H H 8.193 0.000 1 221 . 33 VAL CA C 63.809 0.007 1 222 . 33 VAL HA H 4.161 0.000 1 223 . 33 VAL CB C 31.976 0.000 1 224 . 33 VAL HB H 2.128 0.000 1 225 . 33 VAL HG1 H 0.942 0.000 2 226 . 33 VAL HG2 H 0.884 0.000 2 227 . 33 VAL CG1 C 21.296 0.020 1 228 . 33 VAL CG2 C 19.836 0.014 1 229 . 34 ASN C C 174.850 0.000 1 230 . 34 ASN N N 118.099 0.000 1 231 . 34 ASN H H 8.856 0.000 1 232 . 34 ASN HA H 4.810 0.000 1 233 . 34 ASN CB C 37.703 0.015 1 234 . 34 ASN HB2 H 3.101 0.002 2 235 . 34 ASN HB3 H 2.885 0.001 2 236 . 35 THR N N 111.692 0.000 1 237 . 35 THR H H 7.892 0.001 1 238 . 35 THR CA C 61.704 0.000 1 239 . 35 THR HA H 4.726 0.014 1 240 . 35 THR CB C 70.816 0.000 1 241 . 35 THR HB H 4.454 0.002 1 242 . 35 THR HG2 H 1.106 0.004 1 243 . 35 THR CG2 C 21.445 0.000 1 244 . 36 SER C C 174.927 0.000 1 245 . 36 SER CA C 58.352 0.028 1 246 . 36 SER HA H 4.559 0.000 1 247 . 36 SER CB C 63.564 0.023 1 248 . 36 SER HB2 H 4.035 0.000 2 249 . 36 SER HB3 H 3.906 0.000 2 250 . 37 VAL C C 176.591 0.000 1 251 . 37 VAL N N 118.638 0.000 1 252 . 37 VAL H H 7.632 0.000 1 253 . 37 VAL CA C 62.104 0.011 1 254 . 37 VAL HA H 4.108 0.000 1 255 . 37 VAL CB C 32.533 0.021 1 256 . 37 VAL HB H 2.160 0.000 1 257 . 37 VAL HG1 H 1.080 0.004 1 258 . 37 VAL HG2 H 0.995 0.000 1 259 . 37 VAL CG1 C 20.615 0.000 1 260 . 37 VAL CG2 C 21.242 0.000 1 261 . 38 ARG N N 124.740 0.000 1 262 . 38 ARG H H 8.522 0.000 1 263 . 38 ARG HA H 4.097 0.000 1 264 . 39 HIS C C 175.185 0.000 1 265 . 39 HIS CA C 56.734 0.000 1 266 . 39 HIS HA H 4.605 0.003 1 267 . 39 HIS CB C 29.122 0.011 1 268 . 39 HIS HB2 H 3.390 0.000 2 269 . 39 HIS HB3 H 3.272 0.011 2 270 . 39 HIS ND1 N 206.069 0.000 1 271 . 39 HIS CD2 C 120.032 0.000 1 272 . 39 HIS CE1 C 137.638 0.000 1 273 . 39 HIS NE2 N 177.889 0.000 1 274 . 39 HIS HD2 H 7.054 0.000 1 275 . 39 HIS HE1 H 8.144 0.000 1 276 . 40 GLY C C 174.616 0.000 1 277 . 40 GLY N N 109.539 0.000 1 278 . 40 GLY H H 8.502 0.000 1 279 . 40 GLY CA C 46.649 0.016 1 280 . 40 GLY HA2 H 3.940 0.010 2 281 . 40 GLY HA3 H 3.792 0.001 2 282 . 41 GLY C C 170.630 0.000 1 283 . 41 GLY N N 105.471 0.000 1 284 . 41 GLY H H 7.859 0.000 1 285 . 41 GLY CA C 44.535 0.002 1 286 . 41 GLY HA2 H 3.956 0.002 2 287 . 41 GLY HA3 H 3.407 0.000 2 288 . 42 ILE C C 174.716 0.000 1 289 . 42 ILE N N 119.728 0.000 1 290 . 42 ILE H H 8.391 0.000 1 291 . 42 ILE HA H 4.756 0.000 1 292 . 42 ILE CB C 35.769 0.005 1 293 . 42 ILE HB H 2.129 0.000 1 294 . 42 ILE HG2 H 0.601 0.002 1 295 . 42 ILE CG2 C 16.684 0.019 1 296 . 42 ILE CG1 C 25.960 0.017 1 297 . 42 ILE HG12 H 1.791 0.000 2 298 . 42 ILE HG13 H 1.122 0.004 2 299 . 42 ILE HD1 H 0.527 0.003 1 300 . 42 ILE CD1 C 9.026 0.005 1 301 . 43 TYR C C 176.123 0.000 1 302 . 43 TYR N N 123.305 0.000 1 303 . 43 TYR H H 8.961 0.000 1 304 . 43 TYR CA C 55.846 0.018 1 305 . 43 TYR HA H 5.332 0.000 1 306 . 43 TYR CB C 42.432 0.015 1 307 . 43 TYR HB2 H 2.660 0.000 2 308 . 43 TYR HB3 H 2.461 0.000 2 309 . 43 TYR HE1 H 6.836 0.000 1 310 . 43 TYR HE2 H 6.836 0.000 1 311 . 43 TYR HD1 H 6.965 0.000 1 312 . 43 TYR HD2 H 6.965 0.000 1 313 . 43 TYR CD1 C 133.753 0.000 3 314 . 43 TYR CE1 C 117.354 0.000 3 315 . 44 VAL C C 175.989 0.000 1 316 . 44 VAL N N 120.449 0.000 1 317 . 44 VAL H H 9.281 0.000 1 318 . 44 VAL CA C 64.342 0.021 1 319 . 44 VAL HA H 3.849 0.001 1 320 . 44 VAL CB C 31.518 0.017 1 321 . 44 VAL HB H 2.306 0.004 1 322 . 44 VAL HG1 H 0.731 0.000 1 323 . 44 VAL HG2 H 0.717 0.003 1 324 . 44 VAL CG1 C 21.155 0.000 1 325 . 44 VAL CG2 C 21.807 0.000 1 326 . 45 LYS C C 174.800 0.000 1 327 . 45 LYS N N 134.727 0.000 1 328 . 45 LYS H H 9.569 0.002 1 329 . 45 LYS CA C 57.041 0.058 1 330 . 45 LYS HA H 4.286 0.000 1 331 . 45 LYS CB C 34.068 0.026 1 332 . 45 LYS HB2 H 1.636 0.000 2 333 . 45 LYS HB3 H 1.486 0.000 2 334 . 45 LYS CG C 24.800 0.036 1 335 . 45 LYS HG2 H 1.384 0.000 2 336 . 45 LYS HG3 H 1.248 0.000 2 337 . 45 LYS CD C 29.619 0.028 1 338 . 45 LYS HD2 H 1.634 0.000 2 339 . 45 LYS HD3 H 1.551 0.000 2 340 . 45 LYS CE C 42.145 0.000 1 341 . 45 LYS HE2 H 2.956 0.000 2 342 . 45 LYS HE3 H 2.946 0.000 2 343 . 46 ALA C C 174.549 0.000 1 344 . 46 ALA N N 117.308 0.000 1 345 . 46 ALA H H 7.514 0.000 1 346 . 46 ALA CA C 51.548 0.026 1 347 . 46 ALA HA H 4.501 0.000 1 348 . 46 ALA HB H 1.271 0.000 1 349 . 46 ALA CB C 22.220 0.000 1 350 . 47 ILE C C 176.106 0.000 1 351 . 47 ILE N N 121.140 0.000 1 352 . 47 ILE H H 8.591 0.000 1 353 . 47 ILE CA C 57.740 0.022 1 354 . 47 ILE HA H 4.400 0.007 1 355 . 47 ILE CB C 36.638 0.032 1 356 . 47 ILE HB H 2.028 0.002 1 357 . 47 ILE HG2 H 0.792 0.000 1 358 . 47 ILE CG2 C 17.655 0.017 1 359 . 47 ILE CG1 C 25.762 0.000 1 360 . 47 ILE HG12 H 1.426 0.000 2 361 . 47 ILE HG13 H 1.277 0.000 2 362 . 47 ILE HD1 H 0.509 0.004 1 363 . 47 ILE CD1 C 11.455 0.013 1 364 . 48 ILE N N 129.719 0.000 1 365 . 48 ILE H H 7.803 0.000 1 366 . 48 ILE CA C 58.722 0.000 1 367 . 48 ILE HA H 4.171 0.000 1 368 . 48 ILE CB C 37.846 0.000 1 369 . 48 ILE HB H 1.637 0.000 1 370 . 48 ILE HG2 H 0.956 0.000 1 371 . 48 ILE CG2 C 16.309 0.000 1 372 . 48 ILE CG1 C 27.575 0.000 1 373 . 48 ILE HG12 H 1.344 0.006 2 374 . 48 ILE HG13 H 1.131 0.003 2 375 . 48 ILE HD1 H 0.685 0.001 1 376 . 48 ILE CD1 C 10.841 0.000 1 377 . 49 PRO C C 177.378 0.000 1 378 . 49 PRO CD C 51.790 0.030 1 379 . 49 PRO CA C 64.243 0.014 1 380 . 49 PRO HA H 4.500 0.002 1 381 . 49 PRO CB C 31.922 0.041 1 382 . 49 PRO HB2 H 2.416 0.000 2 383 . 49 PRO HB3 H 1.853 0.003 2 384 . 49 PRO CG C 27.875 0.033 1 385 . 49 PRO HG2 H 2.141 0.000 2 386 . 49 PRO HG3 H 2.017 0.000 2 387 . 49 PRO HD2 H 4.137 0.000 2 388 . 49 PRO HD3 H 3.624 0.003 2 389 . 50 LYS C C 176.441 0.000 1 390 . 50 LYS N N 117.773 0.000 1 391 . 50 LYS H H 9.378 0.000 1 392 . 50 LYS CA C 57.965 0.000 1 393 . 50 LYS HA H 3.869 0.000 1 394 . 50 LYS CB C 29.422 0.027 1 395 . 50 LYS HB2 H 2.153 0.000 2 396 . 50 LYS HB3 H 2.030 0.000 2 397 . 50 LYS CG C 25.479 0.000 1 398 . 50 LYS HG2 H 1.383 0.000 1 399 . 50 LYS HG3 H 1.383 0.000 1 400 . 50 LYS CE C 42.160 0.015 1 401 . 50 LYS HE2 H 3.016 0.000 1 402 . 50 LYS HE3 H 3.016 0.000 1 403 . 51 GLY C C 174.632 0.000 1 404 . 51 GLY N N 106.262 0.000 1 405 . 51 GLY H H 7.836 0.000 1 406 . 51 GLY CA C 44.810 0.018 1 407 . 51 GLY HA2 H 4.269 0.004 2 408 . 51 GLY HA3 H 3.831 0.002 2 409 . 52 ALA C C 180.945 0.000 1 410 . 52 ALA N N 121.207 0.000 1 411 . 52 ALA H H 8.855 0.000 1 412 . 52 ALA CA C 55.213 0.037 1 413 . 52 ALA HA H 4.058 0.000 1 414 . 52 ALA HB H 1.612 0.005 1 415 . 52 ALA CB C 18.614 0.017 1 416 . 53 ALA C C 180.828 0.000 1 417 . 53 ALA N N 119.077 0.000 1 418 . 53 ALA H H 7.779 0.000 1 419 . 53 ALA CA C 54.920 0.013 1 420 . 53 ALA HA H 4.086 0.007 1 421 . 53 ALA HB H 1.318 0.000 1 422 . 53 ALA CB C 18.652 0.041 1 423 . 54 GLU C C 178.082 0.000 1 424 . 54 GLU N N 124.506 0.000 1 425 . 54 GLU H H 9.257 0.005 1 426 . 54 GLU CA C 59.906 0.029 1 427 . 54 GLU HA H 3.805 0.000 1 428 . 54 GLU CB C 29.721 0.017 1 429 . 54 GLU HB2 H 2.126 0.007 2 430 . 54 GLU HB3 H 1.997 0.000 2 431 . 54 GLU CG C 37.624 0.007 1 432 . 54 GLU HG2 H 2.138 0.000 1 433 . 54 GLU HG3 H 2.138 0.000 1 434 . 55 SER C C 175.637 0.000 1 435 . 55 SER N N 113.310 0.000 1 436 . 55 SER H H 7.999 0.003 1 437 . 55 SER CA C 61.072 0.000 1 438 . 55 SER HA H 4.143 0.003 1 439 . 55 SER CB C 62.798 0.033 1 440 . 55 SER HB2 H 3.963 0.000 2 441 . 55 SER HB3 H 3.930 0.000 2 442 . 56 ASP C C 177.697 0.000 1 443 . 56 ASP N N 120.244 0.000 1 444 . 56 ASP H H 7.677 0.000 1 445 . 56 ASP CA C 57.446 0.010 1 446 . 56 ASP HA H 4.424 0.000 1 447 . 56 ASP CB C 44.318 0.009 1 448 . 56 ASP HB2 H 2.688 0.000 2 449 . 56 ASP HB3 H 2.617 0.000 2 450 . 57 GLY C C 175.101 0.000 1 451 . 57 GLY N N 102.744 0.000 1 452 . 57 GLY H H 7.433 0.009 1 453 . 57 GLY CA C 46.305 0.023 1 454 . 57 GLY HA2 H 4.121 0.000 2 455 . 57 GLY HA3 H 3.886 0.000 2 456 . 58 ARG C C 175.788 0.000 1 457 . 58 ARG N N 117.593 0.000 1 458 . 58 ARG H H 8.032 0.000 1 459 . 58 ARG CA C 57.965 0.000 1 460 . 58 ARG HA H 4.267 0.000 1 461 . 58 ARG HB2 H 1.728 0.000 1 462 . 58 ARG HB3 H 1.728 0.000 1 463 . 58 ARG HG2 H 1.585 0.000 1 464 . 58 ARG HG3 H 1.585 0.000 1 465 . 58 ARG HD2 H 3.193 0.000 1 466 . 58 ARG HD3 H 3.193 0.000 1 467 . 58 ARG CB C 33.040 0.015 1 468 . 58 ARG CG C 27.456 0.000 1 469 . 58 ARG CD C 44.123 0.000 1 470 . 58 ARG NE N 85.881 0.000 1 471 . 58 ARG HE H 8.743 0.000 1 472 . 59 ILE C C 173.929 0.000 1 473 . 59 ILE N N 119.923 0.000 1 474 . 59 ILE H H 8.349 0.002 1 475 . 59 ILE CA C 61.527 0.043 1 476 . 59 ILE HA H 4.237 0.000 1 477 . 59 ILE CB C 39.457 0.026 1 478 . 59 ILE HB H 1.446 0.002 1 479 . 59 ILE HG2 H 0.867 0.000 1 480 . 59 ILE CG2 C 18.490 0.007 1 481 . 59 ILE CG1 C 28.304 0.000 1 482 . 59 ILE HG12 H 1.797 0.000 2 483 . 59 ILE HG13 H 0.890 0.000 2 484 . 59 ILE HD1 H 0.768 0.000 1 485 . 59 ILE CD1 C 14.890 0.006 1 486 . 60 HIS C C 174.063 0.000 1 487 . 60 HIS N N 123.883 0.000 1 488 . 60 HIS H H 9.170 0.000 1 489 . 60 HIS HA H 4.791 0.000 1 490 . 60 HIS CB C 33.362 0.029 1 491 . 60 HIS HB2 H 3.291 0.000 2 492 . 60 HIS HB3 H 2.942 0.000 2 493 . 60 HIS ND1 N 198.232 0.000 1 494 . 60 HIS CD2 C 119.514 0.000 1 495 . 60 HIS CE1 C 136.343 0.000 1 496 . 60 HIS NE2 N 174.172 0.000 1 497 . 60 HIS HD2 H 7.229 0.000 1 498 . 60 HIS HE1 H 8.151 0.000 1 499 . 61 LYS C C 177.055 0.000 1 500 . 61 LYS N N 121.140 0.000 1 501 . 61 LYS H H 8.690 0.000 1 502 . 61 LYS CA C 58.529 0.000 1 503 . 61 LYS HA H 3.630 0.000 1 504 . 61 LYS CB C 32.416 0.036 1 505 . 61 LYS HB2 H 1.720 0.001 2 506 . 61 LYS HB3 H 1.686 0.000 2 507 . 61 LYS CG C 24.632 0.000 1 508 . 61 LYS HG2 H 1.476 0.000 2 509 . 61 LYS HG3 H 1.274 0.000 2 510 . 61 LYS HD2 H 1.763 0.000 1 511 . 61 LYS HD3 H 1.763 0.000 1 512 . 61 LYS HE2 H 3.066 0.000 1 513 . 61 LYS HE3 H 3.066 0.000 1 514 . 61 LYS CD C 29.716 0.000 1 515 . 61 LYS CE C 41.856 0.017 1 516 . 62 GLY C C 174.398 0.000 1 517 . 62 GLY N N 114.463 0.000 1 518 . 62 GLY H H 9.126 0.000 1 519 . 62 GLY CA C 44.958 0.014 1 520 . 62 GLY HA2 H 4.610 0.002 2 521 . 62 GLY HA3 H 3.634 0.000 2 522 . 63 ASP C C 174.900 0.000 1 523 . 63 ASP N N 121.591 0.000 1 524 . 63 ASP H H 8.008 0.001 1 525 . 63 ASP HA H 4.909 0.003 1 526 . 63 ASP CB C 41.016 0.001 1 527 . 63 ASP HB2 H 2.743 0.000 2 528 . 63 ASP HB3 H 2.633 0.000 2 529 . 64 ARG C C 175.721 0.000 1 530 . 64 ARG N N 123.305 0.000 1 531 . 64 ARG H H 9.054 0.000 1 532 . 64 ARG CA C 54.857 0.000 1 533 . 64 ARG HA H 4.632 0.000 1 534 . 64 ARG CB C 33.379 0.027 1 535 . 64 ARG HB2 H 1.855 0.000 1 536 . 64 ARG HB3 H 1.855 0.000 1 537 . 64 ARG CG C 27.611 0.021 1 538 . 64 ARG HG2 H 0.964 0.000 2 539 . 64 ARG HG3 H 0.846 0.000 2 540 . 64 ARG CD C 44.275 0.009 1 541 . 64 ARG HD2 H 3.029 0.000 2 542 . 64 ARG HD3 H 2.852 0.000 2 543 . 64 ARG NE N 84.168 0.000 1 544 . 64 ARG HE H 7.431 0.003 1 545 . 65 VAL C C 174.549 0.000 1 546 . 65 VAL N N 126.446 0.000 1 547 . 65 VAL H H 8.956 0.005 1 548 . 65 VAL CA C 62.224 0.027 1 549 . 65 VAL HA H 3.905 0.001 1 550 . 65 VAL CB C 31.001 0.000 1 551 . 65 VAL HB H 1.745 0.004 1 552 . 65 VAL HG1 H 0.543 0.000 1 553 . 65 VAL HG2 H 0.584 0.000 1 554 . 65 VAL CG1 C 20.172 0.027 1 555 . 65 VAL CG2 C 22.569 0.035 1 556 . 66 LEU C C 178.372 0.000 1 557 . 66 LEU N N 127.221 0.000 1 558 . 66 LEU H H 9.170 0.000 1 559 . 66 LEU CA C 56.034 0.045 1 560 . 66 LEU HA H 4.363 0.000 1 561 . 66 LEU CB C 42.621 0.012 1 562 . 66 LEU HB2 H 1.408 0.000 1 563 . 66 LEU HB3 H 1.408 0.000 1 564 . 66 LEU CD1 C 25.723 0.032 1 565 . 66 LEU HD1 H 0.733 0.003 1 566 . 66 LEU HD2 H 0.733 0.003 1 567 . 67 ALA C C 175.436 0.000 1 568 . 67 ALA N N 119.077 0.000 1 569 . 67 ALA H H 7.838 0.002 1 570 . 67 ALA CA C 52.315 0.000 1 571 . 67 ALA HA H 4.997 0.000 1 572 . 67 ALA HB H 1.110 0.000 1 573 . 67 ALA CB C 22.089 0.000 1 574 . 68 VAL C C 175.453 0.000 1 575 . 68 VAL N N 120.137 0.000 1 576 . 68 VAL H H 8.294 0.000 1 577 . 68 VAL CA C 60.512 0.042 1 578 . 68 VAL HA H 4.467 0.006 1 579 . 68 VAL CB C 34.202 0.000 1 580 . 68 VAL HB H 1.757 0.000 1 581 . 68 VAL HG1 H 0.686 0.002 1 582 . 68 VAL HG2 H 0.643 0.000 1 583 . 68 VAL CG1 C 20.949 0.031 1 584 . 68 VAL CG2 C 20.626 0.054 1 585 . 69 ASN C C 175.285 0.000 1 586 . 69 ASN N N 128.701 0.000 1 587 . 69 ASN H H 10.492 0.050 1 588 . 69 ASN CA C 54.139 0.005 1 589 . 69 ASN HA H 4.568 0.009 1 590 . 69 ASN CB C 37.008 0.053 1 591 . 69 ASN HB2 H 3.206 0.000 2 592 . 69 ASN HB3 H 3.038 0.000 2 593 . 69 ASN ND2 N 113.179 0.000 1 594 . 69 ASN HD21 H 7.903 0.000 1 595 . 69 ASN HD22 H 7.409 0.000 1 596 . 70 GLY C C 173.929 0.000 1 597 . 70 GLY N N 103.601 0.000 1 598 . 70 GLY H H 9.072 0.000 1 599 . 70 GLY CA C 45.240 0.013 1 600 . 70 GLY HA2 H 4.071 0.000 2 601 . 70 GLY HA3 H 3.524 0.003 2 602 . 71 VAL C C 175.771 0.000 1 603 . 71 VAL N N 123.876 0.000 1 604 . 71 VAL H H 8.052 0.003 1 605 . 71 VAL CA C 62.189 0.024 1 606 . 71 VAL HA H 3.984 0.001 1 607 . 71 VAL CB C 31.788 0.023 1 608 . 71 VAL HB H 2.225 0.004 1 609 . 71 VAL HG1 H 0.934 0.000 1 610 . 71 VAL HG2 H 0.908 0.001 1 611 . 71 VAL CG1 C 21.129 0.026 1 612 . 71 VAL CG2 C 20.772 0.031 1 613 . 72 SER C C 176.458 0.000 1 614 . 72 SER N N 121.100 0.000 1 615 . 72 SER H H 8.682 0.000 1 616 . 72 SER CA C 58.247 0.000 1 617 . 72 SER HA H 4.385 0.000 1 618 . 72 SER CB C 63.619 0.017 1 619 . 72 SER HB2 H 4.071 0.000 2 620 . 72 SER HB3 H 3.837 0.000 2 621 . 73 LEU C C 176.591 0.000 1 622 . 73 LEU N N 125.382 0.000 1 623 . 73 LEU H H 8.246 0.000 1 624 . 73 LEU CA C 53.877 0.019 1 625 . 73 LEU HA H 4.470 0.000 1 626 . 73 LEU CB C 41.019 0.020 1 627 . 73 LEU HB2 H 1.713 0.000 2 628 . 73 LEU HB3 H 1.461 0.000 2 629 . 73 LEU HG H 1.464 0.002 1 630 . 73 LEU HD1 H 0.661 0.000 1 631 . 73 LEU HD2 H 0.717 0.000 1 632 . 73 LEU CD1 C 25.734 0.043 1 633 . 73 LEU CD2 C 22.621 0.047 1 634 . 74 GLU C C 177.864 0.000 1 635 . 74 GLU N N 123.590 0.000 1 636 . 74 GLU H H 8.315 0.000 1 637 . 74 GLU CA C 58.529 0.000 1 638 . 74 GLU HA H 4.056 0.004 1 639 . 74 GLU CB C 29.151 0.000 1 640 . 74 GLU HB2 H 1.932 0.013 1 641 . 74 GLU HB3 H 1.932 0.013 1 642 . 74 GLU HG2 H 2.202 0.000 1 643 . 74 GLU HG3 H 2.202 0.000 1 644 . 74 GLU CG C 35.844 0.036 1 645 . 75 GLY C C 173.732 0.000 1 646 . 75 GLY N N 115.309 0.000 1 647 . 75 GLY H H 8.987 0.002 1 648 . 75 GLY CA C 45.499 0.058 1 649 . 75 GLY HA2 H 4.146 0.000 2 650 . 75 GLY HA3 H 3.696 0.001 2 651 . 76 ALA C C 179.831 0.000 1 652 . 76 ALA N N 122.162 0.000 1 653 . 76 ALA H H 7.850 0.005 1 654 . 76 ALA CA C 52.580 0.015 1 655 . 76 ALA HA H 4.519 0.000 1 656 . 76 ALA HB H 1.418 0.000 1 657 . 76 ALA CB C 19.557 0.019 1 658 . 77 THR C C 174.884 0.000 1 659 . 77 THR N N 111.583 0.000 1 660 . 77 THR H H 8.281 0.000 1 661 . 77 THR HA H 4.523 0.000 1 662 . 77 THR HG2 H 1.321 0.000 1 663 . 77 THR CG2 C 22.008 0.011 1 664 . 78 HIS C C 174.884 0.000 1 665 . 78 HIS N N 121.635 0.000 1 666 . 78 HIS H H 9.193 0.000 1 667 . 78 HIS CA C 61.867 0.038 1 668 . 78 HIS HA H 4.014 0.000 1 669 . 78 HIS CB C 29.999 0.000 1 670 . 78 HIS HB2 H 3.624 0.006 2 671 . 78 HIS HB3 H 3.182 0.000 2 672 . 78 HIS ND1 N 215.891 0.000 1 673 . 78 HIS CD2 C 119.540 0.000 1 674 . 78 HIS CE1 C 137.964 0.000 1 675 . 78 HIS NE2 N 186.730 0.000 1 676 . 78 HIS HD2 H 6.829 0.000 1 677 . 78 HIS HE1 H 7.933 0.000 1 678 . 79 LYS C C 179.086 0.000 1 679 . 79 LYS N N 117.139 0.000 1 680 . 79 LYS H H 8.593 0.000 1 681 . 79 LYS CA C 59.659 0.000 1 682 . 79 LYS HA H 3.862 0.003 1 683 . 79 LYS CB C 32.828 0.009 1 684 . 79 LYS HB2 H 1.945 0.000 2 685 . 79 LYS HB3 H 1.725 0.004 2 686 . 79 LYS CG C 25.053 0.034 1 687 . 79 LYS HG2 H 1.517 0.000 2 688 . 79 LYS HG3 H 1.383 0.001 2 689 . 79 LYS HD2 H 1.708 0.000 1 690 . 79 LYS HD3 H 1.708 0.000 1 691 . 79 LYS HE2 H 3.008 0.000 1 692 . 79 LYS HE3 H 3.008 0.000 1 693 . 79 LYS CD C 28.935 0.030 1 694 . 79 LYS CE C 42.151 0.038 1 695 . 80 GLN C C 179.608 0.000 1 696 . 80 GLN N N 117.675 0.000 1 697 . 80 GLN H H 7.683 0.000 1 698 . 80 GLN CA C 58.404 0.007 1 699 . 80 GLN HA H 4.057 0.000 1 700 . 80 GLN CB C 28.610 0.030 1 701 . 80 GLN HB2 H 2.278 0.000 2 702 . 80 GLN HB3 H 2.005 0.000 2 703 . 80 GLN CG C 34.173 0.005 1 704 . 80 GLN HG2 H 2.393 0.000 1 705 . 80 GLN HG3 H 2.393 0.000 1 706 . 80 GLN NE2 N 111.145 0.000 1 707 . 80 GLN HE21 H 7.504 0.001 2 708 . 80 GLN HE22 H 6.824 0.000 2 709 . 81 ALA C C 178.768 0.000 1 710 . 81 ALA N N 123.990 0.000 1 711 . 81 ALA H H 8.502 0.000 1 712 . 81 ALA CA C 55.614 0.026 1 713 . 81 ALA HA H 3.858 0.000 1 714 . 81 ALA HB H 1.368 0.000 1 715 . 81 ALA CB C 19.100 0.027 1 716 . 82 VAL C C 179.237 0.000 1 717 . 82 VAL N N 117.308 0.000 1 718 . 82 VAL H H 8.261 0.001 1 719 . 82 VAL CA C 67.030 0.021 1 720 . 82 VAL HA H 3.396 0.001 1 721 . 82 VAL CB C 31.691 0.007 1 722 . 82 VAL HB H 2.011 0.000 1 723 . 82 VAL HG1 H 0.705 0.004 1 724 . 82 VAL HG2 H 0.871 0.003 1 725 . 82 VAL CG1 C 22.432 0.045 1 726 . 82 VAL CG2 C 21.099 0.016 1 727 . 83 GLU C C 178.681 0.000 1 728 . 83 GLU N N 120.449 0.000 1 729 . 83 GLU H H 8.168 0.001 1 730 . 83 GLU CA C 59.377 0.000 1 731 . 83 GLU HA H 4.016 0.000 1 732 . 83 GLU CB C 29.053 0.047 1 733 . 83 GLU HB2 H 2.103 0.000 2 734 . 83 GLU HB3 H 2.030 0.000 2 735 . 83 GLU CG C 36.227 0.024 1 736 . 83 GLU HG2 H 2.370 0.000 2 737 . 83 GLU HG3 H 2.298 0.000 2 738 . 84 THR C C 176.776 0.000 1 739 . 84 THR N N 117.461 0.000 1 740 . 84 THR H H 8.252 0.000 1 741 . 84 THR CA C 67.040 0.002 1 742 . 84 THR HA H 3.915 0.000 1 743 . 84 THR CB C 68.170 0.016 1 744 . 84 THR HB H 4.252 0.000 1 745 . 84 THR HG2 H 1.077 0.003 1 746 . 84 THR CG2 C 21.100 0.042 1 747 . 85 LEU C C 178.852 0.000 1 748 . 85 LEU N N 119.728 0.000 1 749 . 85 LEU H H 7.910 0.000 1 750 . 85 LEU CA C 57.935 0.039 1 751 . 85 LEU HA H 3.851 0.005 1 752 . 85 LEU CB C 41.863 0.002 1 753 . 85 LEU HB2 H 1.875 0.000 2 754 . 85 LEU HB3 H 1.427 0.000 2 755 . 85 LEU CG C 27.739 0.000 1 756 . 85 LEU HG H 1.586 0.000 1 757 . 85 LEU HD1 H 0.714 0.000 1 758 . 85 LEU HD2 H 0.685 0.004 1 759 . 85 LEU CD1 C 25.445 0.000 1 760 . 85 LEU CD2 C 24.099 0.043 1 761 . 86 ARG C C 178.216 0.000 1 762 . 86 ARG N N 121.207 0.000 1 763 . 86 ARG H H 8.212 0.000 1 764 . 86 ARG CA C 58.711 0.020 1 765 . 86 ARG HA H 4.108 0.000 1 766 . 86 ARG CB C 30.736 0.016 1 767 . 86 ARG HB2 H 1.940 0.000 1 768 . 86 ARG HB3 H 1.940 0.000 1 769 . 86 ARG CG C 27.273 0.044 1 770 . 86 ARG HG2 H 1.775 0.000 2 771 . 86 ARG HG3 H 1.667 0.000 2 772 . 86 ARG CD C 43.546 0.020 1 773 . 86 ARG HD2 H 3.233 0.000 2 774 . 86 ARG HD3 H 3.166 0.000 2 775 . 87 ASN C C 175.034 0.000 1 776 . 87 ASN N N 119.709 0.000 1 777 . 87 ASN H H 7.802 0.002 1 778 . 87 ASN CA C 52.701 0.021 1 779 . 87 ASN HA H 4.951 0.006 1 780 . 87 ASN CB C 37.227 0.020 1 781 . 87 ASN HB2 H 3.008 0.001 2 782 . 87 ASN HB3 H 2.735 0.001 2 783 . 87 ASN ND2 N 112.750 0.000 1 784 . 87 ASN HD21 H 7.628 0.000 2 785 . 87 ASN HD22 H 6.925 0.000 2 786 . 88 THR C C 175.218 0.000 1 787 . 88 THR N N 109.883 0.000 1 788 . 88 THR H H 7.656 0.001 1 789 . 88 THR CA C 59.833 0.009 1 790 . 88 THR HA H 4.439 0.000 1 791 . 88 THR CB C 72.654 0.000 1 792 . 88 THR HB H 4.286 0.000 1 793 . 88 THR HG2 H 1.264 0.000 1 794 . 88 THR CG2 C 22.541 0.014 1 795 . 89 GLY C C 173.544 0.00 1 796 . 89 GLY N N 109.883 0.000 1 797 . 89 GLY H H 8.469 0.000 1 798 . 89 GLY CA C 44.123 0.000 1 799 . 89 GLY HA2 H 4.419 0.000 2 800 . 89 GLY HA3 H 3.750 0.000 2 801 . 90 GLN C C 175.269 0.000 1 802 . 90 GLN N N 118.099 0.000 1 803 . 90 GLN H H 8.222 0.000 1 804 . 90 GLN CA C 58.390 0.022 1 805 . 90 GLN HA H 4.011 0.000 1 806 . 90 GLN CB C 29.151 0.000 1 807 . 90 GLN HB2 H 2.102 0.000 2 808 . 90 GLN HB3 H 2.062 0.001 2 809 . 90 GLN CG C 33.686 0.016 1 810 . 90 GLN HG2 H 2.476 0.000 1 811 . 90 GLN HG3 H 2.476 0.000 1 812 . 90 GLN NE2 N 112.215 0.000 1 813 . 90 GLN HE21 H 7.464 0.001 2 814 . 90 GLN HE22 H 6.940 0.001 2 815 . 91 VAL C C 175.922 0.00 1 816 . 91 VAL N N 116.069 0.000 1 817 . 91 VAL H H 7.748 0.000 1 818 . 91 VAL CA C 61.247 0.032 1 819 . 91 VAL HA H 4.660 0.000 1 820 . 91 VAL CB C 33.208 0.000 1 821 . 91 VAL HB H 1.836 0.000 1 822 . 91 VAL HG1 H 0.874 0.000 1 823 . 91 VAL HG2 H 0.697 0.006 1 824 . 91 VAL CG1 C 21.066 0.000 1 825 . 91 VAL CG2 C 21.610 0.000 1 826 . 92 VAL C C 173.410 0.00 1 827 . 92 VAL N N 128.594 0.000 1 828 . 92 VAL H H 9.052 0.000 1 829 . 92 VAL CA C 61.072 0.000 1 830 . 92 VAL HA H 4.465 0.000 1 831 . 92 VAL CB C 35.060 0.024 1 832 . 92 VAL HB H 1.873 0.000 1 833 . 92 VAL HG1 H 0.856 0.000 1 834 . 92 VAL HG2 H 0.929 0.004 1 835 . 92 VAL CG1 C 22.380 0.010 1 836 . 92 VAL CG2 C 22.831 0.015 1 837 . 93 HIS C C 174.465 0.000 1 838 . 93 HIS N N 126.131 0.000 1 839 . 93 HIS H H 8.818 0.000 1 840 . 93 HIS CA C 55.729 0.015 1 841 . 93 HIS HA H 5.030 0.000 1 842 . 93 HIS CB C 31.247 0.017 1 843 . 93 HIS HB2 H 3.161 0.000 1 844 . 93 HIS HB3 H 3.161 0.000 1 845 . 93 HIS ND1 N 215.576 0.000 1 846 . 93 HIS CD2 C 118.478 0.000 1 847 . 93 HIS CE1 C 137.379 0.000 1 848 . 93 HIS NE2 N 173.568 0.000 1 849 . 93 HIS HD2 H 7.087 0.000 1 850 . 93 HIS HE1 H 7.902 0.000 1 851 . 94 LEU C C 173.778 0.000 1 852 . 94 LEU N N 126.881 0.000 1 853 . 94 LEU H H 9.068 0.000 1 854 . 94 LEU CA C 53.597 0.055 1 855 . 94 LEU HA H 5.002 0.000 1 856 . 94 LEU CB C 45.267 0.024 1 857 . 94 LEU HB2 H 1.630 0.000 2 858 . 94 LEU HB3 H 1.059 0.000 2 859 . 94 LEU CG C 26.127 0.046 1 860 . 94 LEU HG H 0.659 0.000 1 861 . 94 LEU CD1 C 25.479 0.000 1 862 . 94 LEU HD1 H 0.731 0.000 1 863 . 94 LEU HD2 H 0.731 0.000 1 864 . 95 LEU C C 175.101 0.000 1 865 . 95 LEU N N 124.312 0.000 1 866 . 95 LEU H H 8.045 0.000 1 867 . 95 LEU HA H 4.777 0.004 1 868 . 95 LEU CB C 44.688 0.000 1 869 . 95 LEU HB2 H 1.757 0.000 2 870 . 95 LEU HB3 H 1.308 0.000 2 871 . 95 LEU CG C 27.585 0.030 1 872 . 95 LEU HG H 1.325 0.000 1 873 . 95 LEU HD1 H 0.858 0.000 1 874 . 95 LEU HD2 H 0.802 0.000 1 875 . 95 LEU CD1 C 23.277 0.021 1 876 . 95 LEU CD2 C 25.567 0.025 1 877 . 96 LEU C C 174.180 0.000 1 878 . 96 LEU N N 127.737 0.000 1 879 . 96 LEU H H 8.914 0.000 1 880 . 96 LEU CA C 53.954 0.016 1 881 . 96 LEU HA H 5.311 0.002 1 882 . 96 LEU CB C 45.818 0.000 1 883 . 96 LEU HB2 H 1.032 0.000 2 884 . 96 LEU HB3 H 0.189 0.001 2 885 . 96 LEU CG C 28.074 0.006 1 886 . 96 LEU HG H 1.210 0.000 1 887 . 96 LEU HD1 H 0.650 0.000 1 888 . 96 LEU HD2 H 0.449 0.000 1 889 . 96 LEU CD1 C 27.191 0.038 1 890 . 96 LEU CD2 C 27.444 0.033 1 891 . 97 GLU C C 176.407 0.000 1 892 . 97 GLU N N 119.077 0.000 1 893 . 97 GLU H H 8.936 0.000 1 894 . 97 GLU CA C 54.099 0.026 1 895 . 97 GLU HA H 5.006 0.000 1 896 . 97 GLU CG C 36.852 0.000 1 897 . 97 GLU HB2 H 1.996 0.000 2 898 . 97 GLU HB3 H 1.852 0.000 2 899 . 97 GLU CB C 34.036 0.000 1 900 . 97 GLU HG2 H 2.057 0.001 2 901 . 97 GLU HG3 H 1.972 0.000 2 902 . 98 LYS C C 178.065 0.000 1 903 . 98 LYS N N 128.379 0.000 1 904 . 98 LYS H H 9.163 0.000 1 905 . 98 LYS CA C 56.183 0.017 1 906 . 98 LYS HA H 4.411 0.000 1 907 . 98 LYS CB C 31.979 0.015 1 908 . 98 LYS HB2 H 1.630 0.000 2 909 . 98 LYS HB3 H 2.305 0.000 2 910 . 98 LYS CG C 23.477 0.020 1 911 . 98 LYS HG2 H 1.642 0.000 2 912 . 98 LYS HG3 H 1.269 0.004 2 913 . 98 LYS CD C 28.770 0.016 1 914 . 98 LYS HD2 H 1.846 0.000 2 915 . 98 LYS HD3 H 1.444 0.005 2 916 . 98 LYS CE C 41.698 0.047 1 917 . 98 LYS HE2 H 2.757 0.000 1 918 . 98 LYS HE3 H 2.757 0.000 1 919 . 99 GLY C C 173.075 0.000 1 920 . 99 GLY N N 117.461 0.000 1 921 . 99 GLY H H 9.656 0.000 1 922 . 99 GLY CA C 45.395 0.016 1 923 . 99 GLY HA2 H 4.333 0.000 2 924 . 99 GLY HA3 H 3.880 0.000 2 925 . 100 GLN C C 175.837 0.000 1 926 . 100 GLN N N 117.593 0.000 1 927 . 100 GLN H H 8.235 0.000 1 928 . 100 GLN CA C 55.521 0.021 1 929 . 100 GLN HA H 4.317 0.000 1 930 . 100 GLN CB C 30.052 0.028 1 931 . 100 GLN HB2 H 2.103 0.004 2 932 . 100 GLN HB3 H 1.909 0.007 2 933 . 100 GLN CG C 33.720 0.038 1 934 . 100 GLN HG2 H 2.375 0.003 1 935 . 100 GLN HG3 H 2.375 0.003 1 936 . 101 VAL N N 122.734 0.000 1 937 . 101 VAL H H 8.192 0.000 1 938 . 101 VAL HA H 4.337 0.000 1 939 . 102 PRO CD C 50.655 0.000 1 940 . 102 PRO CA C 62.698 0.000 1 941 . 102 PRO HA H 4.403 0.000 1 942 . 102 PRO CB C 32.213 0.000 1 943 . 102 PRO HB2 H 2.062 0.000 1 944 . 102 PRO HB3 H 2.062 0.000 1 945 . 102 PRO CG C 26.912 0.000 1 946 . 102 PRO HG2 H 1.313 0.000 2 947 . 102 PRO HG3 H 1.235 0.000 2 948 . 102 PRO HD2 H 3.570 0.004 2 949 . 102 PRO HD3 H 3.383 0.000 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name PDZ2 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 9 LYS H 9 LYS HA 8.8 . . 0.5 2 3JHNHA 12 ASP H 12 ASP HA 6.3 . . 0.5 3 3JHNHA 13 THR H 13 THR HA 9.0 . . 0.5 4 3JHNHA 14 PHE H 14 PHE HA 6.8 . . 0.5 5 3JHNHA 17 GLU H 17 GLU HA 9.1 . . 0.5 6 3JHNHA 18 LEU H 18 LEU HA 9.2 . . 0.5 7 3JHNHA 19 ALA H 19 ALA HA 8.1 . . 0.5 8 3JHNHA 20 LYS H 20 LYS HA 4.3 . . 0.5 9 3JHNHA 21 THR H 21 THR HA 9.1 . . 0.5 10 3JHNHA 22 ASP H 22 ASP HA 6.6 . . 0.5 11 3JHNHA 24 SER H 24 SER HA 9.4 . . 0.5 12 3JHNHA 27 ILE H 27 ILE HA 9.2 . . 0.5 13 3JHNHA 28 SER H 28 SER HA 9.5 . . 0.5 14 3JHNHA 29 VAL H 29 VAL HA 9.7 . . 0.5 15 3JHNHA 30 THR H 30 THR HA 8.6 . . 0.5 16 3JHNHA 34 ASN H 34 ASN HA 7.2 . . 0.5 17 3JHNHA 35 THR H 35 THR HA 8.4 . . 0.5 18 3JHNHA 37 VAL H 37 VAL HA 6.7 . . 0.5 19 3JHNHA 38 ARG H 38 ARG HA 3.4 . . 0.5 20 3JHNHA 42 ILE H 42 ILE HA 7.2 . . 0.5 21 3JHNHA 43 TYR H 43 TYR HA 9.4 . . 0.5 22 3JHNHA 44 VAL H 44 VAL HA 5.2 . . 0.5 23 3JHNHA 45 LYS H 45 LYS HA 8.9 . . 0.5 24 3JHNHA 46 ALA H 46 ALA HA 7.1 . . 0.5 25 3JHNHA 47 ILE H 47 ILE HA 9.5 . . 0.5 26 3JHNHA 48 ILE H 48 ILE HA 4.9 . . 0.5 27 3JHNHA 50 LYS H 50 LYS HA 6.6 . . 0.5 28 3JHNHA 52 ALA H 52 ALA HA 1.8 . . 0.5 29 3JHNHA 53 ALA H 53 ALA HA 3.6 . . 0.5 30 3JHNHA 54 GLU H 54 GLU HA 3.3 . . 0.5 31 3JHNHA 55 SER H 55 SER HA 4.2 . . 0.5 32 3JHNHA 56 ASP H 56 ASP HA 4.8 . . 0.5 33 3JHNHA 58 ARG H 58 ARG HA 7.4 . . 0.5 34 3JHNHA 59 ILE H 59 ILE HA 7.9 . . 0.5 35 3JHNHA 60 HIS H 60 HIS HA 9.5 . . 0.5 36 3JHNHA 63 ASP H 63 ASP HA 4.9 . . 0.5 37 3JHNHA 64 ARG H 64 ARG HA 7.8 . . 0.5 38 3JHNHA 65 VAL H 65 VAL HA 8.2 . . 0.5 39 3JHNHA 66 LEU H 66 LEU HA 8.8 . . 0.5 40 3JHNHA 67 ALA H 67 ALA HA 6.7 . . 0.5 41 3JHNHA 68 VAL H 68 VAL HA 9.1 . . 0.5 42 3JHNHA 69 ASN H 69 ASN HA 6.2 . . 0.5 43 3JHNHA 71 VAL H 71 VAL HA 8.2 . . 0.5 44 3JHNHA 72 SER H 72 SER HA 3.8 . . 0.5 45 3JHNHA 73 LEU H 73 LEU HA 8.8 . . 0.5 46 3JHNHA 74 GLU H 74 GLU HA 3.1 . . 0.5 47 3JHNHA 76 ALA H 76 ALA HA 4.5 . . 0.5 48 3JHNHA 77 THR H 77 THR HA 7.3 . . 0.5 49 3JHNHA 78 HIS H 78 HIS HA 2.9 . . 0.5 50 3JHNHA 79 LYS H 79 LYS HA 2.6 . . 0.5 51 3JHNHA 80 GLN H 80 GLN HA 4.8 . . 0.5 52 3JHNHA 81 ALA H 81 ALA HA 4.3 . . 0.5 53 3JHNHA 83 GLU H 83 GLU HA 4.6 . . 0.5 54 3JHNHA 85 LEU H 85 LEU HA 4.8 . . 0.5 55 3JHNHA 86 ARG H 86 ARG HA 4.8 . . 0.5 56 3JHNHA 87 ASN H 87 ASN HA 7.0 . . 0.5 57 3JHNHA 88 THR H 88 THR HA 8.5 . . 0.5 58 3JHNHA 90 GLN H 90 GLN HA 4.4 . . 0.5 59 3JHNHA 91 VAL H 91 VAL HA 9.3 . . 0.5 60 3JHNHA 92 VAL H 92 VAL HA 9.6 . . 0.5 61 3JHNHA 93 HIS H 93 HIS HA 8.9 . . 0.5 62 3JHNHA 94 LEU H 94 LEU HA 9.1 . . 0.5 63 3JHNHA 95 LEU H 95 LEU HA 8.9 . . 0.5 64 3JHNHA 96 LEU H 96 LEU HA 9.4 . . 0.5 65 3JHNHA 97 GLU H 97 GLU HA 9.2 . . 0.5 66 3JHNHA 98 LYS H 98 LYS HA 10.6 . . 0.5 67 3JHNHA 100 GLN H 100 GLN HA 4.9 . . 0.5 68 3JHNHA 101 VAL H 101 VAL HA 7.9 . . 0.5 69 3JHA(i-1)N 10 PRO HA 11 GLY N -0.82 . . 0.5 70 3JHA(i-1)N 15 GLU HA 16 VAL N -0.87 . . 0.5 71 3JHA(i-1)N 17 GLU HA 18 LEU N -1.39 . . 0.5 72 3JHA(i-1)N 21 THR HA 22 ASP N -2.12 . . 0.5 73 3JHA(i-1)N 36 SER HA 37 VAL N -0.97 . . 0.5 74 3JHA(i-1)N 43 TYR HA 44 VAL N -2.11 . . 0.5 75 3JHA(i-1)N 45 LYS HA 46 ALA N -1.01 . . 0.5 76 3JHA(i-1)N 47 ILE HA 48 ILE N -1.41 . . 0.5 77 3JHA(i-1)N 54 GLU HA 55 SER N -1.21 . . 0.5 78 3JHA(i-1)N 55 SER HA 56 ASP N -1.14 . . 0.5 79 3JHA(i-1)N 56 ASP HA 57 GLY N -0.93 . . 0.5 80 3JHA(i-1)N 58 ARG HA 59 ILE N -1.96 . . 0.5 81 3JHA(i-1)N 59 ILE HA 60 HIS N -0.96 . . 0.5 82 3JHA(i-1)N 63 ASP HA 64 ARG N -1.11 . . 0.5 83 3JHA(i-1)N 65 VAL HA 66 LEU N -1.29 . . 0.5 84 3JHA(i-1)N 66 LEU HA 67 ALA N -1.62 . . 0.5 85 3JHA(i-1)N 69 ASN HA 70 GLY N -0.90 . . 0.5 86 3JHA(i-1)N 76 ALA HA 77 THR N -1.67 . . 0.5 87 3JHA(i-1)N 78 HIS HA 79 LYS N -2.25 . . 0.5 88 3JHA(i-1)N 79 LYS HA 80 GLN N -1.03 . . 0.5 89 3JHA(i-1)N 80 GLN HA 81 ALA N -1.22 . . 0.5 90 3JHA(i-1)N 81 ALA HA 82 VAL N -1.40 . . 0.5 91 3JHA(i-1)N 82 VAL HA 83 GLU N -1.86 . . 0.5 92 3JHA(i-1)N 83 GLU HA 84 THR N -1.64 . . 0.5 93 3JHA(i-1)N 84 THR HA 85 LEU N -1.46 . . 0.5 94 3JHA(i-1)N 85 LEU HA 86 ARG N -0.62 . . 0.5 95 3JHA(i-1)N 86 ARG HA 87 ASN N -1.02 . . 0.5 96 3JHA(i-1)N 88 THR HA 89 GLY N -0.93 . . 0.5 97 3JHA(i-1)N 90 GLN HA 91 VAL N -1.34 . . 0.5 98 3JHA(i-1)N 92 VAL HA 93 HIS N -1.78 . . 0.5 99 3JHA(i-1)N 94 LEU HA 95 LEU N -1.38 . . 0.5 100 3JHA(i-1)N 97 GLU HA 98 LYS N -2.53 . . 0.5 101 3JHA(i-1)N 100 GLN HA 101 VAL N -0.69 . . 0.5 stop_ save_ save_residual_dipolar_couplings _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ _Details . _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHN 9 LYS H 9 LYS N 0.101 ? ? . . . 1DHN 11 GLY H 11 GLY N 1.562 ? ? . . . 1DHN 12 ASP H 12 ASP N 5.236 ? ? . . . 1DHN 13 THR H 13 THR N -3.932 ? ? . . . 1DHN 14 PHE H 14 PHE N -5.354 ? ? . . . 1DHN 15 GLU H 15 GLU N -4.335 ? ? . . . 1DHN 16 VAL H 16 VAL N 3.415 ? ? . . . 1DHN 17 GLU H 17 GLU N 1.393 ? ? . . . 1DHN 19 ALA H 19 ALA N 4.831 ? ? . . . 1DHN 20 LYS H 20 LYS N 3.44 ? ? . . . 1DHN 21 THR H 21 THR N 2.85 ? ? . . . 1DHN 24 SER H 24 SER N 5.332 ? ? . . . 1DHN 26 GLY H 26 GLY N 2.883 ? ? . . . 1DHN 27 ILE H 27 ILE N 7.236 ? ? . . . 1DHN 28 SER H 28 SER N 7.21 ? ? . . . 1DHN 30 THR H 30 THR N -4.535 ? ? . . . 1DHN 32 GLY H 32 GLY N 0.014 ? ? . . . 1DHN 33 VAL H 33 VAL N 2.337 ? ? . . . 1DHN 41 GLY H 41 GLY N 8.572 ? ? . . . 1DHN 42 ILE H 42 ILE N -6.372 ? ? . . . 1DHN 43 TYR H 43 TYR N -5.418 ? ? . . . 1DHN 44 VAL H 44 VAL N -3.358 ? ? . . . 1DHN 45 LYS H 45 LYS N 5.396 ? ? . . . 1DHN 46 ALA H 46 ALA N 4.835 ? ? . . . 1DHN 48 ILE H 48 ILE N 1.651 ? ? . . . 1DHN 50 LYS H 50 LYS N 3.488 ? ? . . . 1DHN 51 GLY H 51 GLY N 4.904 ? ? . . . 1DHN 52 ALA H 52 ALA N 2.435 ? ? . . . 1DHN 53 ALA H 53 ALA N -3.175 ? ? . . . 1DHN 54 GLU H 54 GLU N -2.476 ? ? . . . 1DHN 55 SER H 55 SER N 3.221 ? ? . . . 1DHN 56 ASP H 56 ASP N -2.003 ? ? . . . 1DHN 57 GLY H 57 GLY N -1.169 ? ? . . . 1DHN 58 ARG H 58 ARG N 6.001 ? ? . . . 1DHN 59 ILE H 59 ILE N 6.444 ? ? . . . 1DHN 60 HIS H 60 HIS N 4.587 ? ? . . . 1DHN 61 LYS H 61 LYS N 6.737 ? ? . . . 1DHN 62 GLY H 62 GLY N 3.252 ? ? . . . 1DHN 63 ASP H 63 ASP N 4.658 ? ? . . . 1DHN 64 ARG H 64 ARG N -4.673 ? ? . . . 1DHN 66 LEU H 66 LEU N 0.48 ? ? . . . 1DHN 67 ALA H 67 ALA N 6.338 ? ? . . . 1DHN 68 VAL H 68 VAL N 6.503 ? ? . . . 1DHN 69 ASN H 69 ASN N 4.679 ? ? . . . 1DHN 70 GLY H 70 GLY N 9.268 ? ? . . . 1DHN 71 VAL H 71 VAL N 4.6 ? ? . . . 1DHN 72 SER H 72 SER N 6.617 ? ? . . . 1DHN 73 LEU H 73 LEU N 1.758 ? ? . . . 1DHN 74 GLU H 74 GLU N -4.327 ? ? . . . 1DHN 76 ALA H 76 ALA N -2.24 ? ? . . . 1DHN 77 THR H 77 THR N 7.563 ? ? . . . 1DHN 78 HIS H 78 HIS N 1.383 ? ? . . . 1DHN 79 LYS H 79 LYS N 1.867 ? ? . . . 1DHN 80 GLN H 80 GLN N 6.356 ? ? . . . 1DHN 81 ALA H 81 ALA N 0.199 ? ? . . . 1DHN 82 VAL H 82 VAL N 0.724 ? ? . . . 1DHN 83 GLU H 83 GLU N 3.727 ? ? . . . 1DHN 84 THR H 84 THR N 4.817 ? ? . . . 1DHN 85 LEU H 85 LEU N 0.047 ? ? . . . 1DHN 86 ARG H 86 ARG N 2.997 ? ? . . . 1DHN 87 ASN H 87 ASN N 6.014 ? ? . . . 1DHN 90 GLN H 90 GLN N -0.305 ? ? . . . 1DHN 91 VAL H 91 VAL N 7.266 ? ? . . . 1DHN 92 VAL H 92 VAL N 5.456 ? ? . . . 1DHN 93 HIS H 93 HIS N 5.205 ? ? . . . 1DHN 95 LEU H 95 LEU N -0.823 ? ? . . . 1DHN 96 LEU H 96 LEU N -5.186 ? ? . . . 1DHN 97 GLU H 97 GLU N -6.112 ? ? . . . 1DHN 98 LYS H 98 LYS N -6.53 ? ? . . . 1DHN 99 GLY H 99 GLY N 5.964 ? ? . . . 1DHN 100 GLN H 100 GLN N 0.404 ? ? . . . 1DHN 101 VAL H 101 VAL N -0.286 ? ? . . . stop_ save_ save_T1_relaxation_values_set_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name PDZ2 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 11 GLY N 0.5513 0.0209 2 12 ASP N 0.5414 0.0119 3 13 THR N 0.5931 0.0194 4 14 PHE N 0.5767 0.0196 5 17 GLU N 0.6160 0.0192 6 18 LEU N 0.6041 0.0146 7 19 ALA N 0.6089 0.0100 8 20 LYS N 0.5727 0.0098 9 21 THR N 0.5770 0.0121 10 22 ASP N 0.5234 0.0289 11 23 GLY N 0.5312 0.0108 12 24 SER N 0.5524 0.0082 13 26 GLY N 0.5250 0.0127 14 27 ILE N 0.5334 0.0124 15 28 SER N 0.5861 0.0129 16 29 VAL N 0.5282 0.0183 17 30 THR N 0.5709 0.0160 18 31 GLY N 0.5290 0.0166 19 32 GLY N 0.5603 0.0463 20 33 VAL N 0.5429 0.0167 21 34 ASN N 0.4885 0.0196 22 35 THR N 0.5212 0.0233 23 37 VAL N 0.5300 0.0154 24 38 ARG N 0.5012 0.0199 25 40 GLY N 0.4790 0.0152 26 41 GLY N 0.5379 0.0320 27 42 ILE N 0.5419 0.0179 28 43 TYR N 0.5812 0.0182 29 44 VAL N 0.5849 0.0147 30 45 LYS N 0.5364 0.0198 31 46 ALA N 0.5890 0.0113 32 47 ILE N 0.5977 0.0129 33 48 ILE N 0.5402 0.0120 34 50 LYS N 0.6024 0.0131 35 51 GLY N 0.5363 0.0110 36 52 ALA N 0.5546 0.0092 37 53 ALA N 0.5744 0.0100 38 54 GLU N 0.5454 0.0165 39 55 SER N 0.5776 0.0099 40 56 ASP N 0.5687 0.0129 41 57 GLY N 0.5765 0.0164 42 58 ARG N 0.5543 0.0197 43 59 ILE N 0.5678 0.0198 44 60 HIS N 0.5440 0.0189 45 62 GLY N 0.5799 0.0170 46 63 ASP N 0.5401 0.0102 47 64 ARG N 0.5729 0.0171 48 65 VAL N 0.5772 0.0162 49 66 LEU N 0.5858 0.0178 50 67 ALA N 0.5810 0.0125 51 68 VAL N 0.6008 0.0149 52 69 ASN N 0.5531 0.0177 53 70 GLY N 0.5304 0.0122 54 71 VAL N 0.5792 0.0121 55 73 LEU N 0.5970 0.0181 56 74 GLU N 0.5532 0.0087 57 75 GLY N 0.5427 0.0204 58 76 ALA N 0.5699 0.0125 59 77 THR N 0.5585 0.0131 60 78 HIS N 0.5196 0.0119 61 79 LYS N 0.5714 0.0127 62 80 GLN N 0.5448 0.0099 63 81 ALA N 0.5518 0.0099 64 83 GLU N 0.5574 0.0105 65 86 ARG N 0.5756 0.0096 66 87 ASN N 0.5905 0.0092 67 88 THR N 0.6663 0.0130 68 89 GLY N 0.5353 0.0154 69 90 GLN N 0.5514 0.0160 70 91 VAL N 0.5778 0.0085 71 92 VAL N 0.5764 0.0142 72 93 HIS N 0.5812 0.0141 73 94 LEU N 0.6038 0.0147 74 95 LEU N 0.5930 0.0174 75 97 GLU N 0.5977 0.0182 76 98 LYS N 0.5562 0.0172 77 99 GLY N 0.5579 0.0235 78 101 VAL N 0.6037 0.0073 stop_ save_ save_15N-NOE_values_set_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name PDZ2 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type . _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 11 GLY -0.2402 0.0577 12 ASP -0.2823 0.0329 13 THR -0.2092 0.0519 17 GLU -0.2381 0.0529 18 LEU -0.2204 0.0366 19 ALA -0.2374 0.0303 20 LYS -0.2720 0.0303 21 THR -0.2710 0.0351 22 ASP -0.2200 0.0705 23 GLY -0.2352 0.0317 24 SER -0.2507 0.0260 26 GLY -0.2250 0.0362 27 ILE -0.2019 0.0351 28 SER -0.2280 0.0341 29 VAL -0.2097 0.0491 30 THR -0.2145 0.0446 31 GLY -0.1815 0.0452 32 GLY -0.3335 0.1099 34 ASN -0.2643 0.0583 35 THR -0.2973 0.0604 37 VAL -0.3337 0.0440 38 ARG -0.3207 0.0581 41 GLY -0.2564 0.0832 43 TYR -0.2029 0.0455 45 LYS -0.1496 0.0547 46 ALA -0.2186 0.0314 47 ILE -0.2238 0.0341 48 ILE -0.2074 0.0349 50 LYS -0.2175 0.0344 51 GLY -0.1913 0.0320 52 ALA -0.2158 0.0293 53 ALA -0.1897 0.0311 54 GLU -0.1926 0.0430 55 SER -0.1974 0.0312 56 ASP -0.2039 0.0377 57 GLY -0.2134 0.0403 58 ARG -0.1945 0.0552 60 HIS -0.1825 0.0498 62 GLY -0.1966 0.0449 63 ASP -0.1869 0.0315 64 ARG -0.2305 0.0438 65 VAL -0.2156 0.0402 66 LEU -0.2033 0.0475 67 ALA -0.1962 0.0339 69 ASN -0.1916 0.0483 70 GLY -0.1943 0.0347 71 VAL -0.1973 0.0337 73 LEU -0.2530 0.0431 74 GLU -0.2744 0.0272 75 GLY -0.2152 0.0568 76 ALA -0.1990 0.0386 77 THR -0.2307 0.0381 78 HIS -0.1845 0.0377 79 LYS -0.2061 0.0388 80 GLN -0.1953 0.0313 81 ALA -0.2066 0.0299 83 GLU -0.2157 0.0334 86 ARG -0.2294 0.0312 87 ASN -0.2004 0.0299 88 THR -0.3828 0.0290 91 VAL -0.2215 0.0254 92 VAL -0.2072 0.0372 93 HIS -0.1868 0.0342 94 LEU -0.1867 0.0386 95 LEU -0.1798 0.0469 97 GLU -0.1744 0.0423 98 LYS -0.1559 0.0484 99 GLY -0.2377 0.0589 101 VAL -0.9005 0.0257 stop_ save_