data_4516 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the PDZ2 Domain from Human Phosphatase hPTP1E and its Interactions with C-terminal Peptides from the Fas Receptor ; _BMRB_accession_number 4516 _BMRB_flat_file_name bmr4516.str _Entry_type original _Submission_date 1999-10-08 _Accession_date 1999-12-06 _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 Kozlov G. . . 2 Gehring K. . . 3 Ekiel I. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 444 "13C chemical shifts" 208 "15N chemical shifts" 89 "coupling constants" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-15 original author . stop_ _Original_release_date 2000-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the PDZ2 Domain from Human Phosphatase hPTP1E and its Interactions with C-terminal Peptides from the Fas Receptor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20170882 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlov G. . . 2 Gehring K. . . 3 Ekiel I. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 39 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2572 _Page_last 2580 _Year 2000 _Details . loop_ _Keyword 'PROTEIN-PEPTIDE COMPLEX' stop_ save_ ################################## # Molecular system description # ################################## save_PDZ_domain_system _Saveframe_category molecular_system _Mol_system_name 'HUMAN PHOSPHATASE HPTP1E/PEPTIDE' _Abbreviation_common 'PDZ domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain' $PDZ_domain peptide $peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HUMAN PHOSPHATASE HPTP1E' _Abbreviation_common 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; PKPGDIFEVELAKNDNSLGI SVTGGVNTSVRHGGIYVKAV IPQGAAESDGRIHKGDRVLA VNGVSLEGATHKQAVETLRN TGQVVHLLLEKGQSPT ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 LYS 3 PRO 4 GLY 5 ASP 6 ILE 7 PHE 8 GLU 9 VAL 10 GLU 11 LEU 12 ALA 13 LYS 14 ASN 15 ASP 16 ASN 17 SER 18 LEU 19 GLY 20 ILE 21 SER 22 VAL 23 THR 24 GLY 25 GLY 26 VAL 27 ASN 28 THR 29 SER 30 VAL 31 ARG 32 HIS 33 GLY 34 GLY 35 ILE 36 TYR 37 VAL 38 LYS 39 ALA 40 VAL 41 ILE 42 PRO 43 GLN 44 GLY 45 ALA 46 ALA 47 GLU 48 SER 49 ASP 50 GLY 51 ARG 52 ILE 53 HIS 54 LYS 55 GLY 56 ASP 57 ARG 58 VAL 59 LEU 60 ALA 61 VAL 62 ASN 63 GLY 64 VAL 65 SER 66 LEU 67 GLU 68 GLY 69 ALA 70 THR 71 HIS 72 LYS 73 GLN 74 ALA 75 VAL 76 GLU 77 THR 78 LEU 79 ARG 80 ASN 81 THR 82 GLY 83 GLN 84 VAL 85 VAL 86 HIS 87 LEU 88 LEU 89 LEU 90 GLU 91 LYS 92 GLY 93 GLN 94 SER 95 PRO 96 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18833 PDZ 100.00 97 97.92 97.92 6.64e-59 BMRB 18834 PDZ 100.00 97 97.92 97.92 6.64e-59 BMRB 4123 "second PDZ domain from human phosphatase hPTP1E" 100.00 96 100.00 100.00 1.34e-60 BMRB 4124 "second PDZ domain from hPTP1E" 100.00 96 100.00 100.00 1.34e-60 PDB 1D5G "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e Complexed With A Peptide" 98.96 96 100.00 100.00 1.53e-59 PDB 2M0Z "Cis Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" 100.00 97 97.92 97.92 6.64e-59 PDB 2M10 "Trans Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" 100.00 97 97.92 97.92 6.64e-59 PDB 3LNX "Second Pdz Domain From Human Ptp1e" 100.00 96 100.00 100.00 1.34e-60 PDB 3LNY "Second Pdz Domain From Human Ptp1e In Complex With Ra-Gef2 Peptide" 100.00 96 100.00 100.00 1.34e-60 PDB 3PDZ "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e" 100.00 96 100.00 100.00 1.34e-60 stop_ save_ save_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence FADSEADENEQVSAV loop_ _Residue_seq_code _Residue_label 1 PHE 2 ALA 3 ASP 4 SER 5 GLU 6 ALA 7 ASP 8 GLU 9 ASN 10 GLU 11 GLN 12 VAL 13 SER 14 ALA 15 VAL stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-03-03 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 1D5G 'B Chain B, Solution Structure Of The Pdz2Domain From Human Phosphatase Hptp1e Complexed With APeptide' 100.00 15 100 100 9.4 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDZ_domain human 9606 Eukaryota Metazoa Homo sapiens $peptide 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 $PDZ_domain 'recombinant technology' . . . . . $peptide 'recombinant technology' BACTERIA . . . PET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDZ_domain . mM 1.0 5.0 [U-15N] $peptide . mM 1.2 6.0 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDZ_domain . mM 1.0 5.0 . $peptide . mM 1.2 6.0 . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDZ_domain . mM 1.0 5.0 '[U-13C; U-15N]' $peptide . mM 1.2 6.0 . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.1 loop_ _Task COLLECTION stop_ _Details BRUKER save_ save_GIFA _Saveframe_category software _Name GIFA _Version 4.0 loop_ _Task PROCESSING stop_ _Details DELSUC save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'DATA ANALYSIS' stop_ _Details WUTHRICH save_ save_CNS _Saveframe_category software _Name CNS _Version 0.5 loop_ _Task 'STRUCTURE SOLUTION' stop_ _Details BRUNGER save_ save_ARIA _Saveframe_category software _Name ARIA _Version 0.1 loop_ _Task 'STRUCTURE SOLUTION' stop_ _Details NILGES save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED_NOESY' _Sample_label . save_ save_3D_15N-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED_NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.8 0.2 n/a pressure 1 . atm temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . direct . . . . DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 'PDZ domain' _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 . 1 PRO HA H 4.28 0.01 1 2 . 1 PRO HB2 H 2.29 0.01 2 3 . 2 LYS N N 123.7 0.25 1 4 . 2 LYS H H 9.07 0.01 1 5 . 2 LYS HA H 4.74 0.01 1 6 . 2 LYS HB2 H 1.65 0.01 2 7 . 2 LYS HG2 H 1.35 0.01 2 8 . 3 PRO CA C 62.6 0.20 1 9 . 3 PRO HA H 3.91 0.01 1 10 . 3 PRO CB C 29.9 0.20 1 11 . 3 PRO HB2 H 2.03 0.01 2 12 . 3 PRO HB3 H 2.24 0.01 2 13 . 3 PRO HG2 H 1.59 0.01 2 14 . 3 PRO HG3 H 1.79 0.01 2 15 . 4 GLY N N 113.4 0.25 1 16 . 4 GLY H H 9.03 0.01 1 17 . 4 GLY CA C 43.2 0.20 1 18 . 4 GLY HA2 H 4.32 0.01 2 19 . 4 GLY HA3 H 3.70 0.01 2 20 . 5 ASP N N 121.6 0.25 1 21 . 5 ASP H H 8.40 0.01 1 22 . 5 ASP CA C 53.0 0.20 1 23 . 5 ASP HA H 4.58 0.01 1 24 . 5 ASP CB C 39.5 0.20 1 25 . 5 ASP HB2 H 2.86 0.01 2 26 . 5 ASP HB3 H 2.65 0.01 2 27 . 6 ILE N N 121.6 0.25 1 28 . 6 ILE H H 8.37 0.01 1 29 . 6 ILE CA C 57.5 0.20 1 30 . 6 ILE HA H 5.27 0.01 1 31 . 6 ILE CB C 36.2 0.20 1 32 . 6 ILE HB H 1.70 0.01 1 33 . 6 ILE CG2 C 15.7 0.20 2 34 . 6 ILE HG2 H 0.73 0.01 1 35 . 6 ILE HG12 H 1.53 0.01 2 36 . 6 ILE HG13 H 1.14 0.01 2 37 . 6 ILE CD1 C 10.6 0.20 1 38 . 6 ILE HD1 H 0.71 0.01 1 39 . 7 PHE N N 125.9 0.25 1 40 . 7 PHE H H 9.51 0.01 1 41 . 7 PHE CA C 53.5 0.20 1 42 . 7 PHE HA H 5.03 0.01 1 43 . 7 PHE CB C 39.4 0.20 1 44 . 7 PHE HB2 H 3.04 0.01 2 45 . 7 PHE HD1 H 6.96 0.01 3 46 . 7 PHE HE1 H 6.70 0.01 3 47 . 7 PHE HZ H 7.46 0.01 1 48 . 8 GLU N N 119.4 0.25 1 49 . 8 GLU H H 8.54 0.01 1 50 . 8 GLU CA C 52.3 0.20 1 51 . 8 GLU HA H 5.26 0.01 1 52 . 8 GLU CB C 31.5 0.20 1 53 . 8 GLU HB2 H 1.75 0.01 2 54 . 8 GLU HB3 H 1.83 0.01 2 55 . 8 GLU HG2 H 2.05 0.01 2 56 . 9 VAL N N 120.0 0.25 1 57 . 9 VAL H H 8.57 0.01 1 58 . 9 VAL CA C 59.6 0.20 1 59 . 9 VAL HA H 4.15 0.01 1 60 . 9 VAL CB C 34.9 0.20 1 61 . 9 VAL HB H 1.61 0.01 1 62 . 9 VAL CG1 C 21.4 0.20 1 63 . 9 VAL HG1 H 0.72 0.01 1 64 . 9 VAL HG2 H 0.72 0.01 1 65 . 10 GLU N N 126.3 0.25 1 66 . 10 GLU H H 7.65 0.01 1 67 . 10 GLU CA C 53.3 0.20 1 68 . 10 GLU HA H 5.04 0.01 1 69 . 10 GLU CB C 28.9 0.20 1 70 . 10 GLU HB2 H 1.75 0.01 2 71 . 10 GLU HG2 H 1.83 0.01 2 72 . 11 LEU N N 125.9 0.25 1 73 . 11 LEU H H 8.78 0.01 1 74 . 11 LEU CA C 51.4 0.20 1 75 . 11 LEU HA H 4.68 0.01 1 76 . 11 LEU CB C 44.1 0.20 1 77 . 11 LEU HB2 H 1.25 0.01 2 78 . 11 LEU HB3 H 1.18 0.01 2 79 . 11 LEU HD1 H 0.65 0.01 1 80 . 11 LEU HD2 H 0.65 0.01 1 81 . 12 ALA N N 126.3 0.25 1 82 . 12 ALA H H 8.47 0.01 1 83 . 12 ALA CA C 48.1 0.20 1 84 . 12 ALA HA H 5.15 0.01 1 85 . 12 ALA CB C 17.4 0.20 1 86 . 12 ALA HB H 1.22 0.01 1 87 . 13 LYS N N 120.0 0.25 1 88 . 13 LYS H H 8.57 0.01 1 89 . 13 LYS CA C 56.1 0.20 1 90 . 13 LYS HA H 3.77 0.01 1 91 . 13 LYS CB C 32.6 0.20 1 92 . 13 LYS HB2 H 1.70 0.01 2 93 . 13 LYS HB3 H 1.37 0.01 2 94 . 13 LYS HG2 H 1.30 0.01 2 95 . 13 LYS HE2 H 2.94 0.01 2 96 . 14 ASN N N 117.5 0.25 1 97 . 14 ASN H H 8.05 0.01 1 98 . 14 ASN CA C 50.7 0.20 1 99 . 14 ASN HA H 4.97 0.01 1 100 . 14 ASN CB C 38.7 0.20 1 101 . 14 ASN HB2 H 2.81 0.01 2 102 . 14 ASN HB3 H 2.70 0.01 2 103 . 15 ASP N N 126.9 0.25 1 104 . 15 ASP H H 9.32 0.01 1 105 . 15 ASP CA C 53.7 0.20 1 106 . 15 ASP HA H 4.23 0.01 1 107 . 15 ASP CB C 37.3 0.20 1 108 . 15 ASP HB2 H 2.90 0.01 2 109 . 15 ASP HB3 H 2.50 0.01 2 110 . 16 ASN N N 110.0 0.25 1 111 . 16 ASN H H 9.06 0.01 1 112 . 16 ASN CA C 52.8 0.20 1 113 . 16 ASN HA H 4.20 0.01 1 114 . 16 ASN CB C 36.7 0.20 1 115 . 16 ASN HB2 H 3.14 0.01 2 116 . 16 ASN HB3 H 2.76 0.01 2 117 . 17 SER N N 113.1 0.25 1 118 . 17 SER H H 7.97 0.01 1 119 . 17 SER CA C 55.6 0.20 1 120 . 17 SER HA H 4.97 0.01 1 121 . 17 SER CB C 63.0 0.20 1 122 . 17 SER HB2 H 3.74 0.01 2 123 . 17 SER HB3 H 3.81 0.01 2 124 . 18 LEU CA C 54.7 0.20 1 125 . 18 LEU HA H 4.20 0.01 1 126 . 18 LEU CB C 41.3 0.20 1 127 . 18 LEU HB2 H 1.82 0.01 2 128 . 18 LEU HB3 H 1.37 0.01 2 129 . 18 LEU HG H 1.69 0.01 1 130 . 18 LEU CD1 C 22.1 0.20 2 131 . 18 LEU HD1 H 0.70 0.01 2 132 . 18 LEU HD2 H 0.78 0.01 2 133 . 19 GLY N N 107.2 0.25 1 134 . 19 GLY H H 9.30 0.01 1 135 . 19 GLY CA C 45.0 0.20 1 136 . 19 GLY HA2 H 4.19 0.01 2 137 . 19 GLY HA3 H 3.93 0.01 2 138 . 20 ILE N N 117.5 0.25 1 139 . 20 ILE H H 7.84 0.01 1 140 . 20 ILE CA C 57.7 0.20 1 141 . 20 ILE HA H 5.05 0.01 1 142 . 20 ILE CB C 40.8 0.20 1 143 . 20 ILE HB H 1.66 0.01 1 144 . 20 ILE CG2 C 16.2 0.20 2 145 . 20 ILE HG2 H 0.77 0.01 1 146 . 20 ILE HG12 H 1.37 0.01 2 147 . 20 ILE HG13 H 0.75 0.01 2 148 . 20 ILE CD1 C 10.8 0.20 1 149 . 20 ILE HD1 H 0.48 0.01 1 150 . 21 SER N N 117.8 0.25 1 151 . 21 SER H H 8.82 0.01 1 152 . 21 SER CA C 53.9 0.20 1 153 . 21 SER HA H 5.09 0.01 1 154 . 21 SER CB C 63.3 0.20 1 155 . 21 SER HB2 H 3.56 0.01 1 156 . 21 SER HB3 H 3.56 0.01 1 157 . 22 VAL N N 116.3 0.25 1 158 . 22 VAL H H 9.36 0.01 1 159 . 22 VAL CA C 57.6 0.20 1 160 . 22 VAL HA H 5.61 0.01 1 161 . 22 VAL CB C 33.6 0.20 1 162 . 22 VAL HB H 2.04 0.01 1 163 . 22 VAL CG1 C 16.0 0.20 1 164 . 22 VAL HG1 H 0.64 0.01 2 165 . 22 VAL CG2 C 21.8 0.20 1 166 . 22 VAL HG2 H 0.46 0.01 2 167 . 23 THR N N 115.6 0.25 1 168 . 23 THR H H 9.18 0.01 1 169 . 23 THR CA C 57.8 0.20 1 170 . 23 THR HA H 4.93 0.01 1 171 . 23 THR CB C 68.6 0.20 1 172 . 23 THR HB H 4.00 0.01 1 173 . 23 THR CG2 C 18.3 0.20 1 174 . 23 THR HG2 H 1.21 0.01 1 175 . 24 GLY N N 111.5 0.25 1 176 . 24 GLY H H 8.84 0.01 1 177 . 24 GLY CA C 42.9 0.20 1 178 . 24 GLY HA2 H 5.35 0.01 2 179 . 24 GLY HA3 H 4.04 0.01 2 180 . 25 GLY N N 105.0 0.25 1 181 . 25 GLY H H 6.76 0.01 1 182 . 25 GLY CA C 41.8 0.20 1 183 . 25 GLY HA2 H 3.71 0.01 2 184 . 25 GLY HA3 H 4.71 0.01 2 185 . 26 VAL N N 116.9 0.25 1 186 . 26 VAL H H 8.50 0.01 1 187 . 26 VAL CA C 62.1 0.20 1 188 . 26 VAL HA H 4.15 0.01 1 189 . 26 VAL CB C 30.1 0.20 1 190 . 26 VAL HB H 2.18 0.01 1 191 . 26 VAL CG1 C 19.7 0.20 1 192 . 26 VAL HG1 H 0.98 0.01 2 193 . 26 VAL CG2 C 17.8 0.20 1 194 . 26 VAL HG2 H 0.88 0.01 2 195 . 27 ASN N N 116.3 0.25 1 196 . 27 ASN H H 9.10 0.01 1 197 . 27 ASN CA C 51.8 0.20 1 198 . 27 ASN HA H 4.82 0.01 1 199 . 27 ASN CB C 35.6 0.20 1 200 . 27 ASN HB2 H 3.15 0.01 2 201 . 27 ASN HB3 H 2.75 0.01 2 202 . 28 THR N N 111.6 0.25 1 203 . 28 THR H H 7.66 0.01 1 204 . 28 THR CA C 59.5 0.20 1 205 . 28 THR HA H 4.89 0.01 1 206 . 28 THR CB C 69.2 0.20 1 207 . 28 THR HB H 4.56 0.01 1 208 . 28 THR HG2 H 1.06 0.01 1 209 . 29 SER N N 113.7 0.25 1 210 . 29 SER H H 8.67 0.01 1 211 . 29 SER CA C 56.3 0.20 1 212 . 29 SER HA H 4.60 0.01 1 213 . 29 SER CB C 61.6 0.20 1 214 . 29 SER HB2 H 4.04 0.01 2 215 . 29 SER HB3 H 3.88 0.01 2 216 . 30 VAL N N 118.7 0.25 1 217 . 30 VAL H H 7.58 0.01 1 218 . 30 VAL CA C 60.3 0.20 1 219 . 30 VAL HA H 4.03 0.01 1 220 . 30 VAL CB C 30.5 0.20 1 221 . 30 VAL HB H 2.19 0.01 1 222 . 30 VAL CG1 C 19.7 0.20 1 223 . 30 VAL HG1 H 1.15 0.01 2 224 . 30 VAL CG2 C 19.7 0.20 1 225 . 30 VAL HG2 H 1.05 0.01 2 226 . 31 ARG N N 125.9 0.25 1 227 . 31 ARG H H 8.61 0.01 1 228 . 31 ARG CA C 56.3 0.20 1 229 . 31 ARG HA H 3.96 0.01 1 230 . 31 ARG CB C 27.7 0.20 1 231 . 31 ARG HB2 H 1.62 0.01 2 232 . 31 ARG HB3 H 1.51 0.01 2 233 . 31 ARG HG2 H 1.35 0.01 2 234 . 31 ARG HD2 H 2.98 0.01 2 235 . 32 HIS CA C 54.9 0.20 1 236 . 32 HIS HA H 4.57 0.01 1 237 . 32 HIS CB C 27.1 0.20 1 238 . 32 HIS HB2 H 3.47 0.01 2 239 . 32 HIS HB3 H 3.34 0.01 2 240 . 32 HIS HD2 H 8.57 0.01 1 241 . 32 HIS HE1 H 7.26 0.01 1 242 . 33 GLY N N 109.1 0.25 1 243 . 33 GLY H H 8.51 0.01 1 244 . 33 GLY CA C 45.0 0.20 1 245 . 33 GLY HA2 H 3.73 0.01 2 246 . 33 GLY HA3 H 3.92 0.01 2 247 . 34 GLY N N 104.7 0.25 1 248 . 34 GLY H H 7.66 0.01 1 249 . 34 GLY CA C 42.7 0.20 1 250 . 34 GLY HA2 H 3.23 0.01 2 251 . 34 GLY HA3 H 3.93 0.01 2 252 . 35 ILE N N 118.7 0.25 1 253 . 35 ILE H H 8.35 0.01 1 254 . 35 ILE CA C 55.2 0.20 1 255 . 35 ILE HA H 4.77 0.01 1 256 . 35 ILE CB C 33.7 0.20 1 257 . 35 ILE HB H 2.08 0.01 1 258 . 35 ILE HG2 H 0.54 0.01 1 259 . 35 ILE HG12 H 1.70 0.01 2 260 . 35 ILE HG13 H 1.03 0.01 2 261 . 35 ILE CD1 C 17.6 0.20 1 262 . 35 ILE HD1 H 0.47 0.01 1 263 . 36 TYR N N 123.5 0.25 1 264 . 36 TYR H H 9.10 0.01 1 265 . 36 TYR CA C 54.1 0.20 1 266 . 36 TYR HA H 5.24 0.01 1 267 . 36 TYR CB C 40.5 0.20 1 268 . 36 TYR HB2 H 2.47 0.01 2 269 . 36 TYR HB3 H 2.63 0.01 2 270 . 36 TYR HD1 H 6.99 0.01 3 271 . 36 TYR HE1 H 6.85 0.01 3 272 . 37 VAL N N 120.0 0.25 1 273 . 37 VAL H H 9.12 0.01 1 274 . 37 VAL CA C 62.5 0.20 1 275 . 37 VAL HA H 3.66 0.01 1 276 . 37 VAL CB C 29.5 0.20 1 277 . 37 VAL HB H 2.26 0.01 1 278 . 37 VAL CG1 C 19.7 0.20 1 279 . 37 VAL HG1 H 0.65 0.01 2 280 . 37 VAL HG2 H 0.76 0.01 2 281 . 38 LYS N N 135.6 0.25 1 282 . 38 LYS H H 9.62 0.01 1 283 . 38 LYS CA C 55.2 0.20 1 284 . 38 LYS HA H 4.32 0.01 1 285 . 38 LYS CB C 31.9 0.20 1 286 . 38 LYS HB2 H 1.41 0.01 2 287 . 38 LYS HB3 H 1.79 0.01 2 288 . 38 LYS HG2 H 1.22 0.01 2 289 . 38 LYS HE2 H 2.89 0.01 2 290 . 39 ALA N N 117.2 0.25 1 291 . 39 ALA H H 7.51 0.01 1 292 . 39 ALA CA C 49.7 0.20 1 293 . 39 ALA HA H 4.50 0.01 1 294 . 39 ALA CB C 20.1 0.20 1 295 . 39 ALA HB H 1.28 0.01 1 296 . 40 VAL N N 120.9 0.25 1 297 . 40 VAL H H 8.73 0.01 1 298 . 40 VAL CA C 59.9 0.20 1 299 . 40 VAL HA H 4.21 0.01 1 300 . 40 VAL CB C 29.9 0.20 1 301 . 40 VAL HB H 1.96 0.01 1 302 . 40 VAL CG1 C 19.0 0.20 1 303 . 40 VAL HG1 H 0.73 0.01 2 304 . 40 VAL CG2 C 20.0 0.20 1 305 . 40 VAL HG2 H 0.75 0.01 2 306 . 41 ILE N N 129.4 0.25 1 307 . 41 ILE H H 7.77 0.01 1 308 . 41 ILE CA C 57.5 0.20 1 309 . 41 ILE HA H 4.13 0.01 1 310 . 41 ILE CB C 36.1 0.20 1 311 . 41 ILE HB H 1.56 0.01 1 312 . 41 ILE CG2 C 14.3 0.20 2 313 . 41 ILE HG2 H 0.94 0.01 1 314 . 41 ILE HG12 H 1.34 0.01 2 315 . 41 ILE HG13 H 1.08 0.01 2 316 . 41 ILE CD1 C 9.4 0.20 1 317 . 41 ILE HD1 H 0.71 0.01 1 318 . 42 PRO CA C 62.4 0.20 1 319 . 42 PRO HA H 4.60 0.01 1 320 . 42 PRO CB C 30.0 0.20 1 321 . 42 PRO HB2 H 2.51 0.01 2 322 . 43 GLN N N 116.8 0.25 1 323 . 43 GLN H H 9.34 0.01 1 324 . 43 GLN CA C 56.5 0.20 1 325 . 43 GLN HA H 3.94 0.01 1 326 . 43 GLN CB C 24.5 0.20 1 327 . 43 GLN HB2 H 2.25 0.01 2 328 . 43 GLN HB3 H 2.18 0.01 2 329 . 43 GLN HG2 H 2.37 0.01 2 330 . 44 GLY N N 105.9 0.25 1 331 . 44 GLY H H 7.70 0.01 1 332 . 44 GLY CA C 43.0 0.20 1 333 . 44 GLY HA2 H 3.80 0.01 2 334 . 44 GLY HA3 H 4.35 0.01 2 335 . 45 ALA N N 121.6 0.25 1 336 . 45 ALA H H 9.09 0.01 1 337 . 45 ALA CA C 53.2 0.20 1 338 . 45 ALA HA H 4.06 0.01 1 339 . 45 ALA CB C 16.6 0.20 1 340 . 45 ALA HB H 1.54 0.01 1 341 . 46 ALA N N 120.0 0.25 1 342 . 46 ALA H H 8.02 0.01 1 343 . 46 ALA CA C 53.3 0.20 1 344 . 46 ALA HA H 4.07 0.01 1 345 . 46 ALA CB C 16.7 0.20 1 346 . 46 ALA HB H 1.26 0.01 1 347 . 47 GLU N N 125.0 0.25 1 348 . 47 GLU H H 9.61 0.01 1 349 . 47 GLU CA C 58.2 0.20 1 350 . 47 GLU HA H 3.81 0.01 1 351 . 47 GLU CB C 27.8 0.20 1 352 . 47 GLU HB2 H 2.09 0.01 2 353 . 47 GLU HB3 H 1.96 0.01 2 354 . 48 SER N N 113.7 0.25 1 355 . 48 SER H H 7.95 0.01 1 356 . 48 SER CA C 60.3 0.20 1 357 . 48 SER HA H 4.10 0.01 1 358 . 48 SER CB C 60.8 0.20 1 359 . 48 SER HB2 H 3.90 0.01 2 360 . 49 ASP N N 120.0 0.25 1 361 . 49 ASP H H 7.65 0.01 1 362 . 49 ASP CA C 55.3 0.20 1 363 . 49 ASP HA H 4.40 0.01 1 364 . 49 ASP CB C 42.3 0.20 1 365 . 49 ASP HB2 H 2.67 0.01 2 366 . 49 ASP HB3 H 2.55 0.01 2 367 . 50 GLY N N 103.1 0.25 1 368 . 50 GLY H H 7.37 0.01 1 369 . 50 GLY CA C 44.6 0.20 1 370 . 50 GLY HA2 H 3.90 0.01 2 371 . 50 GLY HA3 H 4.08 0.01 2 372 . 51 ARG N N 117.4 0.25 1 373 . 51 ARG H H 7.95 0.01 1 374 . 51 ARG CA C 56.5 0.20 1 375 . 51 ARG HA H 4.33 0.01 1 376 . 51 ARG CB C 31.2 0.20 1 377 . 51 ARG HB2 H 2.05 0.01 2 378 . 51 ARG HG2 H 1.72 0.01 2 379 . 51 ARG HD2 H 3.19 0.01 2 380 . 51 ARG HD3 H 3.45 0.01 2 381 . 52 ILE N N 120.9 0.25 1 382 . 52 ILE H H 8.37 0.01 1 383 . 52 ILE CA C 60.0 0.20 1 384 . 52 ILE HA H 4.22 0.01 1 385 . 52 ILE CB C 37.8 0.20 1 386 . 52 ILE HB H 1.36 0.01 1 387 . 52 ILE CG2 C 16.2 0.20 2 388 . 52 ILE HG2 H 0.81 0.01 1 389 . 52 ILE HG12 H 1.73 0.01 2 390 . 52 ILE HG13 H 1.25 0.01 2 391 . 52 ILE CD1 C 12.9 0.20 1 392 . 52 ILE HD1 H 0.75 0.01 1 393 . 53 HIS N N 123.4 0.25 1 394 . 53 HIS H H 9.09 0.01 1 395 . 53 HIS CA C 53.0 0.20 1 396 . 53 HIS HA H 4.82 0.01 1 397 . 53 HIS CB C 31.5 0.20 1 398 . 53 HIS HB2 H 3.29 0.01 2 399 . 53 HIS HB3 H 2.99 0.01 2 400 . 53 HIS HD2 H 8.42 0.01 1 401 . 53 HIS HE1 H 7.31 0.01 1 402 . 54 LYS N N 120.6 0.25 1 403 . 54 LYS H H 8.65 0.01 1 404 . 54 LYS CA C 56.3 0.20 1 405 . 54 LYS HA H 3.69 0.01 1 406 . 54 LYS CB C 30.5 0.20 1 407 . 54 LYS HB2 H 1.77 0.01 2 408 . 54 LYS HB3 H 1.69 0.01 2 409 . 54 LYS HG2 H 1.30 0.01 2 410 . 54 LYS HD2 H 1.51 0.01 2 411 . 54 LYS HE2 H 2.98 0.01 2 412 . 55 GLY N N 115.0 0.25 1 413 . 55 GLY H H 9.29 0.01 1 414 . 55 GLY CA C 43.1 0.20 1 415 . 55 GLY HA2 H 3.69 0.01 2 416 . 55 GLY HA3 H 4.66 0.01 2 417 . 56 ASP N N 121.9 0.25 1 418 . 56 ASP H H 8.02 0.01 1 419 . 56 ASP CA C 54.2 0.20 1 420 . 56 ASP HA H 4.91 0.01 1 421 . 56 ASP CB C 39.1 0.20 1 422 . 56 ASP HB2 H 2.70 0.01 2 423 . 56 ASP HB3 H 2.58 0.01 2 424 . 57 ARG N N 122.8 0.25 1 425 . 57 ARG H H 8.97 0.01 1 426 . 57 ARG CA C 52.1 0.20 1 427 . 57 ARG HA H 4.68 0.01 1 428 . 57 ARG CB C 31.6 0.20 1 429 . 57 ARG HB2 H 1.73 0.01 2 430 . 57 ARG HG2 H 1.44 0.01 2 431 . 57 ARG HD2 H 2.89 0.01 2 432 . 58 VAL N N 126.5 0.25 1 433 . 58 VAL H H 8.94 0.01 1 434 . 58 VAL CA C 60.4 0.20 1 435 . 58 VAL HA H 3.87 0.01 1 436 . 58 VAL CB C 29.0 0.20 1 437 . 58 VAL HB H 1.72 0.01 1 438 . 58 VAL CG1 C 18.1 0.20 1 439 . 58 VAL HG1 H 0.54 0.01 2 440 . 58 VAL CG2 C 20.9 0.20 1 441 . 58 VAL HG2 H 0.62 0.01 2 442 . 59 LEU N N 127.2 0.25 1 443 . 59 LEU H H 9.25 0.01 1 444 . 59 LEU CA C 54.2 0.20 1 445 . 59 LEU HA H 4.40 0.01 1 446 . 59 LEU CB C 40.7 0.20 1 447 . 59 LEU HB2 H 1.41 0.01 2 448 . 59 LEU HB3 H 1.31 0.01 2 449 . 59 LEU HG H 1.30 0.01 1 450 . 59 LEU CD1 C 23.9 0.20 2 451 . 59 LEU HD1 H 0.65 0.01 2 452 . 59 LEU CD2 C 20.9 0.20 2 453 . 59 LEU HD2 H 0.72 0.01 2 454 . 60 ALA N N 118.7 0.25 1 455 . 60 ALA H H 7.69 0.01 1 456 . 60 ALA CA C 50.6 0.20 1 457 . 60 ALA HA H 4.97 0.01 1 458 . 60 ALA CB C 20.2 0.20 1 459 . 60 ALA HB H 1.10 0.01 1 460 . 61 VAL N N 119.7 0.25 1 461 . 61 VAL H H 8.35 0.01 1 462 . 61 VAL CA C 58.8 0.20 1 463 . 61 VAL HA H 4.44 0.01 1 464 . 61 VAL CB C 32.1 0.20 1 465 . 61 VAL HB H 1.67 0.01 1 466 . 61 VAL CG1 C 17.6 0.20 1 467 . 61 VAL HG1 H 0.77 0.01 2 468 . 61 VAL HG2 H 0.65 0.01 2 469 . 62 ASN N N 129.1 0.25 1 470 . 62 ASN H H 10.33 0.01 1 471 . 62 ASN CA C 52.5 0.20 1 472 . 62 ASN HA H 4.56 0.01 1 473 . 62 ASN CB C 35.0 0.20 1 474 . 62 ASN HB2 H 3.17 0.01 2 475 . 62 ASN HB3 H 3.02 0.01 2 476 . 63 GLY N N 103.4 0.25 1 477 . 63 GLY H H 9.04 0.01 1 478 . 63 GLY CA C 43.2 0.20 1 479 . 63 GLY HA2 H 3.49 0.01 2 480 . 63 GLY HA3 H 4.07 0.01 2 481 . 64 VAL N N 123.7 0.25 1 482 . 64 VAL H H 8.01 0.01 1 483 . 64 VAL CA C 60.5 0.20 1 484 . 64 VAL HA H 4.00 0.01 1 485 . 64 VAL CB C 29.8 0.20 1 486 . 64 VAL HB H 2.19 0.01 1 487 . 64 VAL CG1 C 19.2 0.20 1 488 . 64 VAL HG1 H 0.91 0.01 1 489 . 64 VAL HG2 H 0.91 0.01 1 490 . 65 SER N N 120.9 0.25 1 491 . 65 SER H H 8.68 0.01 1 492 . 65 SER CA C 56.6 0.20 1 493 . 65 SER HA H 4.33 0.01 1 494 . 65 SER CB C 61.7 0.20 1 495 . 65 SER HB2 H 3.82 0.01 2 496 . 65 SER HB3 H 4.04 0.01 2 497 . 66 LEU H H 8.15 0.01 1 498 . 66 LEU CA C 52.3 0.20 1 499 . 66 LEU HA H 4.43 0.01 1 500 . 66 LEU CB C 39.0 0.20 1 501 . 66 LEU HB2 H 1.63 0.01 2 502 . 66 LEU HB3 H 1.42 0.01 2 503 . 66 LEU HG H 1.61 0.01 1 504 . 66 LEU HD1 H 0.69 0.01 2 505 . 66 LEU HD2 H 0.62 0.01 2 506 . 67 GLU N N 122.8 0.25 1 507 . 67 GLU H H 8.23 0.01 1 508 . 67 GLU CA C 56.8 0.20 1 509 . 67 GLU HA H 4.01 0.01 1 510 . 67 GLU CB C 27.1 0.20 1 511 . 67 GLU HB2 H 2.23 0.01 2 512 . 67 GLU HB3 H 1.99 0.01 2 513 . 68 GLY N N 116.0 0.25 1 514 . 68 GLY H H 9.17 0.01 1 515 . 68 GLY CA C 43.6 0.20 1 516 . 68 GLY HA2 H 3.63 0.01 2 517 . 68 GLY HA3 H 4.20 0.01 2 518 . 69 ALA N N 122.5 0.25 1 519 . 69 ALA H H 7.94 0.01 1 520 . 69 ALA CA C 50.9 0.20 1 521 . 69 ALA HA H 4.51 0.01 1 522 . 69 ALA CB C 17.6 0.20 1 523 . 69 ALA HB H 1.42 0.01 1 524 . 70 THR N N 112.5 0.25 1 525 . 70 THR H H 8.33 0.01 1 526 . 70 THR CA C 59.5 0.20 1 527 . 70 THR HA H 4.46 0.01 1 528 . 70 THR CB C 69.4 0.20 1 529 . 70 THR HB H 4.66 0.01 1 530 . 70 THR HG2 H 1.29 0.01 1 531 . 71 HIS N N 121.3 0.25 1 532 . 71 HIS H H 9.18 0.01 1 533 . 71 HIS CA C 60.2 0.20 1 534 . 71 HIS HA H 3.98 0.01 1 535 . 71 HIS CB C 27.9 0.20 1 536 . 71 HIS HB2 H 3.53 0.01 2 537 . 71 HIS HB3 H 3.19 0.01 2 538 . 71 HIS HD2 H 8.44 0.01 1 539 . 71 HIS HE1 H 6.84 0.01 1 540 . 72 LYS N N 115.6 0.25 1 541 . 72 LYS H H 8.77 0.01 1 542 . 72 LYS CA C 57.9 0.20 1 543 . 72 LYS HA H 3.89 0.01 1 544 . 72 LYS CB C 31.0 0.20 1 545 . 72 LYS HB2 H 1.94 0.01 2 546 . 72 LYS HB3 H 1.69 0.01 2 547 . 72 LYS HG2 H 1.36 0.01 2 548 . 72 LYS HD2 H 1.52 0.01 2 549 . 72 LYS HE2 H 3.06 0.01 2 550 . 73 GLN N N 117.2 0.25 1 551 . 73 GLN H H 7.59 0.01 1 552 . 73 GLN CA C 56.7 0.20 1 553 . 73 GLN HA H 4.00 0.01 1 554 . 73 GLN CB C 26.6 0.20 1 555 . 73 GLN HB2 H 1.99 0.01 2 556 . 73 GLN HG2 H 2.38 0.01 2 557 . 73 GLN HG3 H 2.18 0.01 2 558 . 74 ALA N N 123.1 0.25 1 559 . 74 ALA H H 8.54 0.01 1 560 . 74 ALA CA C 53.5 0.20 1 561 . 74 ALA HA H 3.83 0.01 1 562 . 74 ALA CB C 17.1 0.20 1 563 . 74 ALA HB H 1.30 0.01 1 564 . 75 VAL N N 118.4 0.25 1 565 . 75 VAL H H 8.30 0.01 1 566 . 75 VAL CA C 65.1 0.20 1 567 . 75 VAL HA H 3.56 0.01 1 568 . 75 VAL CB C 29.8 0.20 1 569 . 75 VAL HB H 1.82 0.01 1 570 . 75 VAL HG1 H 0.79 0.01 2 571 . 75 VAL HG2 H 0.67 0.01 2 572 . 76 GLU N N 119.4 0.25 1 573 . 76 GLU H H 8.23 0.01 1 574 . 76 GLU CA C 57.2 0.20 1 575 . 76 GLU HA H 4.03 0.01 1 576 . 76 GLU CB C 27.1 0.20 1 577 . 76 GLU HB2 H 1.96 0.01 2 578 . 76 GLU HB3 H 1.86 0.01 2 579 . 76 GLU HG2 H 2.39 0.01 2 580 . 76 GLU HG3 H 2.16 0.01 2 581 . 77 THR N N 116.3 0.25 1 582 . 77 THR H H 7.98 0.01 1 583 . 77 THR CA C 65.2 0.20 1 584 . 77 THR HA H 4.21 0.01 1 585 . 77 THR CB C 66.2 0.20 1 586 . 77 THR HB H 3.87 0.01 1 587 . 77 THR HG2 H 1.03 0.01 1 588 . 78 LEU N N 119.9 0.25 1 589 . 78 LEU H H 8.02 0.01 1 590 . 78 LEU CA C 56.4 0.20 1 591 . 78 LEU HA H 3.78 0.01 1 592 . 78 LEU CB C 39.9 0.20 1 593 . 78 LEU HB2 H 2.07 0.01 2 594 . 78 LEU HB3 H 1.46 0.01 2 595 . 78 LEU HG H 1.70 0.01 1 596 . 78 LEU CD1 C 23.5 0.20 2 597 . 78 LEU HD1 H 0.67 0.01 1 598 . 78 LEU CD2 C 23.7 0.20 2 599 . 78 LEU HD2 H 0.67 0.01 1 600 . 79 ARG N N 118.7 0.25 1 601 . 79 ARG H H 8.56 0.01 1 602 . 79 ARG CA C 57.1 0.20 1 603 . 79 ARG HA H 4.37 0.01 1 604 . 79 ARG CB C 28.8 0.20 1 605 . 79 ARG HB2 H 1.89 0.01 2 606 . 79 ARG HB3 H 1.71 0.01 2 607 . 79 ARG HG2 H 1.74 0.01 2 608 . 79 ARG HD2 H 3.15 0.01 2 609 . 80 ASN N N 120.6 0.25 1 610 . 80 ASN H H 8.01 0.01 1 611 . 80 ASN CA C 51.6 0.20 1 612 . 80 ASN HA H 4.81 0.01 1 613 . 80 ASN CB C 35.2 0.20 1 614 . 80 ASN HB2 H 3.15 0.01 2 615 . 80 ASN HB3 H 2.75 0.01 2 616 . 81 THR N N 110.3 0.25 1 617 . 81 THR H H 7.55 0.01 1 618 . 81 THR CA C 58.1 0.20 1 619 . 81 THR HA H 4.44 0.01 1 620 . 81 THR CB C 70.7 0.20 1 621 . 81 THR HB H 4.29 0.01 1 622 . 81 THR HG2 H 1.22 0.01 1 623 . 82 GLY N N 109.3 0.25 1 624 . 82 GLY H H 8.36 0.01 1 625 . 82 GLY CA C 42.2 0.20 1 626 . 82 GLY HA2 H 3.78 0.01 2 627 . 82 GLY HA3 H 4.35 0.01 2 628 . 83 GLN N N 116.2 0.25 1 629 . 83 GLN H H 8.16 0.01 1 630 . 83 GLN CA C 56.5 0.20 1 631 . 83 GLN HA H 4.02 0.01 1 632 . 83 GLN CB C 27.0 0.20 1 633 . 83 GLN HB2 H 2.17 0.01 2 634 . 83 GLN HG2 H 2.38 0.01 2 635 . 84 VAL N N 116.2 0.25 1 636 . 84 VAL H H 7.72 0.01 1 637 . 84 VAL CA C 59.5 0.20 1 638 . 84 VAL HA H 4.67 0.01 1 639 . 84 VAL CB C 31.3 0.20 1 640 . 84 VAL HB H 1.81 0.01 1 641 . 84 VAL CG1 C 19.7 0.20 1 642 . 84 VAL HG1 H 0.86 0.01 2 643 . 84 VAL CG2 C 19.7 0.20 1 644 . 84 VAL HG2 H 0.66 0.01 2 645 . 85 VAL N N 128.4 0.25 1 646 . 85 VAL H H 9.01 0.01 1 647 . 85 VAL CA C 59.3 0.20 1 648 . 85 VAL HA H 4.46 0.01 1 649 . 85 VAL CB C 33.3 0.20 1 650 . 85 VAL HB H 1.81 0.01 1 651 . 85 VAL CG1 C 21.1 0.20 1 652 . 85 VAL HG1 H 0.90 0.01 2 653 . 85 VAL HG2 H 0.67 0.01 2 654 . 86 HIS N N 126.7 0.25 1 655 . 86 HIS H H 8.74 0.01 1 656 . 86 HIS CA C 53.7 0.20 1 657 . 86 HIS HA H 5.09 0.01 1 658 . 86 HIS CB C 29.6 0.20 1 659 . 86 HIS HB2 H 3.03 0.01 2 660 . 86 HIS HD2 H 8.44 0.01 1 661 . 86 HIS HE1 H 7.13 0.01 1 662 . 87 LEU N N 126.6 0.25 1 663 . 87 LEU H H 9.02 0.01 1 664 . 87 LEU CA C 51.6 0.20 1 665 . 87 LEU HA H 4.95 0.01 1 666 . 87 LEU CB C 43.2 0.20 1 667 . 87 LEU HB2 H 1.65 0.01 2 668 . 87 LEU HB3 H 0.97 0.01 2 669 . 87 LEU HG H 1.45 0.01 1 670 . 87 LEU HD1 H 0.68 0.01 1 671 . 87 LEU HD2 H 0.68 0.01 1 672 . 88 LEU N N 124.7 0.25 1 673 . 88 LEU H H 7.96 0.01 1 674 . 88 LEU CA C 51.8 0.20 1 675 . 88 LEU HA H 4.74 0.01 1 676 . 88 LEU CB C 43.4 0.20 1 677 . 88 LEU HB2 H 1.73 0.01 2 678 . 88 LEU HB3 H 1.26 0.01 2 679 . 88 LEU HG H 1.27 0.01 1 680 . 88 LEU CD1 C 22.1 0.20 2 681 . 88 LEU HD1 H 0.81 0.01 2 682 . 88 LEU HD2 H 0.70 0.01 2 683 . 89 LEU N N 127.5 0.25 1 684 . 89 LEU H H 8.93 0.01 1 685 . 89 LEU CA C 52.2 0.20 1 686 . 89 LEU HA H 5.32 0.01 1 687 . 89 LEU CB C 44.1 0.20 1 688 . 89 LEU HB2 H 0.99 0.01 2 689 . 89 LEU HB3 H 0.22 0.01 2 690 . 89 LEU HG H 1.20 0.01 1 691 . 89 LEU CD1 C 25.8 0.20 2 692 . 89 LEU HD1 H 0.44 0.01 2 693 . 89 LEU CD2 C 25.6 0.20 2 694 . 89 LEU HD2 H 0.65 0.01 2 695 . 90 GLU N N 119.1 0.25 1 696 . 90 GLU H H 8.84 0.01 1 697 . 90 GLU CA C 52.0 0.20 1 698 . 90 GLU HA H 5.08 0.01 1 699 . 90 GLU CB C 32.0 0.20 1 700 . 90 GLU HB2 H 1.79 0.01 2 701 . 90 GLU HB3 H 1.62 0.01 2 702 . 90 GLU HG2 H 2.02 0.01 2 703 . 90 GLU HG3 H 1.95 0.01 2 704 . 91 LYS N N 129.1 0.25 1 705 . 91 LYS H H 9.35 0.01 1 706 . 91 LYS CA C 54.8 0.20 1 707 . 91 LYS HA H 4.45 0.01 1 708 . 91 LYS CB C 30.3 0.20 1 709 . 91 LYS HB2 H 1.64 0.01 2 710 . 91 LYS HB3 H 1.82 0.01 2 711 . 91 LYS HG2 H 1.25 0.01 2 712 . 91 LYS HE2 H 2.72 0.01 2 713 . 92 GLY N N 117.5 0.25 1 714 . 92 GLY H H 9.63 0.01 1 715 . 92 GLY CA C 43.4 0.20 1 716 . 92 GLY HA2 H 3.81 0.01 2 717 . 92 GLY HA3 H 4.38 0.01 2 718 . 93 GLN N N 116.9 0.25 1 719 . 93 GLN H H 8.29 0.01 1 720 . 93 GLN CA C 53.7 0.20 1 721 . 93 GLN HA H 4.26 0.01 1 722 . 93 GLN CB C 27.8 0.20 1 723 . 93 GLN HB2 H 2.14 0.01 2 724 . 93 GLN HB3 H 1.92 0.01 2 725 . 93 GLN HG2 H 2.38 0.01 2 726 . 94 SER N N 118.4 0.25 1 727 . 94 SER H H 8.41 0.01 1 728 . 94 SER CA C 55.1 0.20 1 729 . 94 SER HA H 4.71 0.01 1 730 . 94 SER CB C 62.8 0.20 1 731 . 94 SER HB2 H 3.77 0.01 2 732 . 94 SER HB3 H 3.69 0.01 2 733 . 95 PRO HA H 4.59 0.01 1 734 . 95 PRO HB2 H 2.34 0.01 2 735 . 96 THR N N 119.1 0.25 1 736 . 96 THR H H 7.75 0.01 1 737 . 96 THR CA C 61.5 0.20 1 738 . 96 THR HA H 4.08 0.01 1 739 . 96 THR CB C 69.1 0.20 1 740 . 96 THR HB H 4.02 0.01 1 741 . 96 THR HG2 H 1.10 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'PDZ domain' _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 2 LYS H 2 LYS HA 8.3 . . 0.5 2 3JHNHA 4 GLY H 4 GLY HA 4.9 . . 0.5 3 3JHNHA 5 ASP H 5 ASP HA 4.9 . . 0.5 4 3JHNHA 6 ILE H 6 ILE HA 5.2 . . 0.5 5 3JHNHA 7 PHE H 7 PHE HA 8.1 . . 0.5 6 3JHNHA 8 GLU H 8 GLU HA 9.6 . . 0.5 7 3JHNHA 9 VAL H 9 VAL HA 6.9 . . 0.5 8 3JHNHA 10 GLU H 10 GLU HA 9.5 . . 0.5 9 3JHNHA 11 LEU H 11 LEU HA 9.7 . . 0.5 10 3JHNHA 12 ALA H 12 ALA HA 8.6 . . 0.5 11 3JHNHA 13 LYS H 13 LYS HA 3.2 . . 0.5 12 3JHNHA 14 ASN H 14 ASN HA 9.3 . . 0.5 13 3JHNHA 15 ASP H 15 ASP HA 6.9 . . 0.5 14 3JHNHA 16 ASN H 16 ASN HA 7.5 . . 0.5 15 3JHNHA 17 SER H 17 SER HA 9.6 . . 0.5 16 3JHNHA 20 ILE H 20 ILE HA 8.0 . . 0.5 17 3JHNHA 23 THR H 23 THR HA 8.0 . . 0.5 18 3JHNHA 27 ASN H 27 ASN HA 8.2 . . 0.5 19 3JHNHA 30 VAL H 30 VAL HA 6.4 . . 0.5 20 3JHNHA 33 GLY H 33 GLY HA 6.0 . . 0.5 21 3JHNHA 35 ILE H 35 ILE HA 8.6 . . 0.5 22 3JHNHA 37 VAL H 37 VAL HA 6.2 . . 0.5 23 3JHNHA 38 LYS H 38 LYS HA 8.5 . . 0.5 24 3JHNHA 39 ALA H 39 ALA HA 5.3 . . 0.5 25 3JHNHA 40 VAL H 40 VAL HA 9.1 . . 0.5 26 3JHNHA 41 ILE H 41 ILE HA 5.0 . . 0.5 27 3JHNHA 43 GLN H 43 GLN HA 7.1 . . 0.5 28 3JHNHA 44 GLY H 44 GLY HA 7.1 . . 0.5 29 3JHNHA 46 ALA H 46 ALA HA 5.2 . . 0.5 30 3JHNHA 48 SER H 48 SER HA 4.5 . . 0.5 31 3JHNHA 49 ASP H 49 ASP HA 5.2 . . 0.5 32 3JHNHA 50 GLY H 50 GLY HA 5.2 . . 0.5 33 3JHNHA 52 ILE H 52 ILE HA 8.4 . . 0.5 34 3JHNHA 53 HIS H 53 HIS HA 9.2 . . 0.5 35 3JHNHA 55 GLY H 55 GLY HA 8.6 . . 0.5 36 3JHNHA 56 ASP H 56 ASP HA 5.1 . . 0.5 37 3JHNHA 57 ARG H 57 ARG HA 8.9 . . 0.5 38 3JHNHA 58 VAL H 58 VAL HA 8.4 . . 0.5 39 3JHNHA 59 LEU H 59 LEU HA 9.1 . . 0.5 40 3JHNHA 60 ALA H 60 ALA HA 7.1 . . 0.5 41 3JHNHA 61 VAL H 61 VAL HA 9.4 . . 0.5 42 3JHNHA 62 ASN H 62 ASN HA 6.6 . . 0.5 43 3JHNHA 63 GLY H 63 GLY HA 5.7 . . 0.5 44 3JHNHA 64 VAL H 64 VAL HA 8.5 . . 0.5 45 3JHNHA 65 SER H 65 SER HA 4.5 . . 0.5 46 3JHNHA 66 LEU H 66 LEU HA 9.0 . . 0.5 47 3JHNHA 67 GLU H 67 GLU HA 3.3 . . 0.5 48 3JHNHA 68 GLY H 68 GLY HA 4.9 . . 0.5 49 3JHNHA 69 ALA H 69 ALA HA 4.3 . . 0.5 50 3JHNHA 70 THR H 70 THR HA 7.2 . . 0.5 51 3JHNHA 73 GLN H 73 GLN HA 7.7 . . 0.5 52 3JHNHA 74 ALA H 74 ALA HA 4.6 . . 0.5 53 3JHNHA 75 VAL H 75 VAL HA 4.9 . . 0.5 54 3JHNHA 76 GLU H 76 GLU HA 4.4 . . 0.5 55 3JHNHA 77 THR H 77 THR HA 4.3 . . 0.5 56 3JHNHA 78 LEU H 78 LEU HA 8.5 . . 0.5 57 3JHNHA 80 ASN H 80 ASN HA 7.0 . . 0.5 58 3JHNHA 81 THR H 81 THR HA 8.3 . . 0.5 59 3JHNHA 83 GLN H 83 GLN HA 4.9 . . 0.5 60 3JHNHA 84 VAL H 84 VAL HA 9.6 . . 0.5 61 3JHNHA 85 VAL H 85 VAL HA 9.5 . . 0.5 62 3JHNHA 86 HIS H 86 HIS HA 9.4 . . 0.5 63 3JHNHA 87 LEU H 87 LEU HA 9.0 . . 0.5 64 3JHNHA 88 LEU H 88 LEU HA 9.3 . . 0.5 65 3JHNHA 89 LEU H 89 LEU HA 9.3 . . 0.5 66 3JHNHA 90 GLU H 90 GLU HA 9.8 . . 0.5 67 3JHNHA 91 LYS H 91 LYS HA 4.1 . . 0.5 68 3JHNHA 92 GLY H 92 GLY HA 5.2 . . 0.5 69 3JHNHA 93 GLN H 93 GLN HA 7.3 . . 0.5 70 3JHNHA 94 SER H 94 SER HA 6.7 . . 0.5 71 3JHNHA 96 THR H 96 THR HA 9.5 . . 0.5 stop_ save_