data_5780 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the PYRIN domain of human ASC ; _BMRB_accession_number 5780 _BMRB_flat_file_name bmr5780.str _Entry_type original _Submission_date 2003-04-23 _Accession_date 2003-04-23 _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 Liepinsh Edvards . . 2 Barbals Raitis . . 3 Dahl Edgar . . 4 Sharipo Anatoly . . 5 Staub Eike . . 6 Otting Gottfried . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 539 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-05-15 original author . stop_ _Original_release_date 2004-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Death-domain Fold of the ASC PYRIN Domain, Presenting a Basis for PYRIN/PYRIN Recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22863540 _PubMed_ID 14499617 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liepinsh Edvards . . 2 Barbals Raitis . . 3 Dahl Edgar . . 4 Sharipo Anatoly . . 5 Staub Eike . . 6 Otting Gottfried . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 332 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1155 _Page_last 1163 _Year 2003 _Details . loop_ _Keyword apoptosis 'death domain fold' stop_ save_ ################################## # Molecular system description # ################################## save_system_PYRIN_domain _Saveframe_category molecular_system _Mol_system_name 'apoptosis-associated SPECK-like peotein containing a CARD' _Abbreviation_common 'PYRIN domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PYRIN domain 1' $PYRIN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PYRIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PYRIN domain' _Abbreviation_common PYRIN _Molecular_mass 10076 _Mol_thiol_state 'not present' _Details 'Molecule contained attached His-tag MRGSHHHHHHGS at the N-terminus.' ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; MRGSHHHHHHGSMGRARDAI LDALENLTAEELKKFKLKLL SVPLREGYGRIPRGALLSMD ALDLTDKLVSFYLETYGAEL TANVLRDMGLQEMAGQLQAA THQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -12 MET 2 -11 ARG 3 -10 GLY 4 -9 SER 5 -8 HIS 6 -7 HIS 7 -6 HIS 8 -5 HIS 9 -4 HIS 10 -3 HIS 11 -2 GLY 12 -1 SER 13 1 MET 14 2 GLY 15 3 ARG 16 4 ALA 17 5 ARG 18 6 ASP 19 7 ALA 20 8 ILE 21 9 LEU 22 10 ASP 23 11 ALA 24 12 LEU 25 13 GLU 26 14 ASN 27 15 LEU 28 16 THR 29 17 ALA 30 18 GLU 31 19 GLU 32 20 LEU 33 21 LYS 34 22 LYS 35 23 PHE 36 24 LYS 37 25 LEU 38 26 LYS 39 27 LEU 40 28 LEU 41 29 SER 42 30 VAL 43 31 PRO 44 32 LEU 45 33 ARG 46 34 GLU 47 35 GLY 48 36 TYR 49 37 GLY 50 38 ARG 51 39 ILE 52 40 PRO 53 41 ARG 54 42 GLY 55 43 ALA 56 44 LEU 57 45 LEU 58 46 SER 59 47 MET 60 48 ASP 61 49 ALA 62 50 LEU 63 51 ASP 64 52 LEU 65 53 THR 66 54 ASP 67 55 LYS 68 56 LEU 69 57 VAL 70 58 SER 71 59 PHE 72 60 TYR 73 61 LEU 74 62 GLU 75 63 THR 76 64 TYR 77 65 GLY 78 66 ALA 79 67 GLU 80 68 LEU 81 69 THR 82 70 ALA 83 71 ASN 84 72 VAL 85 73 LEU 86 74 ARG 87 75 ASP 88 76 MET 89 77 GLY 90 78 LEU 91 79 GLN 92 80 GLU 93 81 MET 94 82 ALA 95 83 GLY 96 84 GLN 97 85 LEU 98 86 GLN 99 87 ALA 100 88 ALA 101 89 THR 102 90 HIS 103 91 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 18608 ASC_PYD 100.00 108 99.03 100.00 3.70e-66 PDB 1UCP "Nmr Structure Of The Pyrin Domain Of Human Asc" 88.35 91 100.00 100.00 1.20e-56 PDB 3J63 "Unified Assembly Mechanism Of Asc-dependent Inflammasomes" 88.35 91 100.00 100.00 1.20e-56 DBJ BAA87339 "apoptosis-associated speck-like protein containing a CARD [Homo sapiens]" 88.35 195 100.00 100.00 1.01e-55 DBJ BAG37041 "unnamed protein product [Homo sapiens]" 88.35 195 98.90 100.00 4.80e-55 DBJ BAG73625 "PYD and CARD domain containing [synthetic construct]" 88.35 195 100.00 100.00 1.01e-55 GB AAF99665 "target of methylation-induced silencing-1 [Homo sapiens]" 88.35 176 100.00 100.00 6.40e-56 GB AAG01187 "target of methylation-induced silencing 1 [Homo sapiens]" 88.35 195 100.00 100.00 1.01e-55 GB AAG01188 "target of methylation-induced silencing 1 [Homo sapiens]" 88.35 195 100.00 100.00 1.01e-55 GB AAG30286 "PYCARD [Homo sapiens]" 88.35 195 100.00 100.00 1.01e-55 GB AAH13569 "PYCARD protein, partial [Homo sapiens]" 85.44 192 100.00 100.00 3.47e-53 REF NP_037390 "apoptosis-associated speck-like protein containing a CARD isoform a [Homo sapiens]" 88.35 195 100.00 100.00 1.01e-55 REF NP_660183 "apoptosis-associated speck-like protein containing a CARD isoform b [Homo sapiens]" 88.35 176 100.00 100.00 6.40e-56 REF XP_001158625 "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X2 [Pan troglodytes]" 88.35 176 100.00 100.00 5.81e-56 REF XP_001158687 "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X1 [Pan troglodytes]" 88.35 195 100.00 100.00 8.56e-56 REF XP_002826422 "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X1 [Pongo abelii]" 88.35 195 98.90 98.90 6.36e-55 SP Q9ULZ3 "RecName: Full=Apoptosis-associated speck-like protein containing a CARD; Short=hASC; AltName: Full=Caspase recruitment domain-c" 88.35 195 100.00 100.00 1.01e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue _Gene_mnemonic $PYRIN Human 9606 Eukaryota Metazoa Homo sapiens lymphocytes ASC 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 $PYRIN 'recombinant technology' . . . . . 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 $PYRIN 1.0 mM . NaCl 0.05 M . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 3.0 loop_ _Task 'peak assignment' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version 2.6 loop_ _Task 'energy minimization' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 2.8 loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_w1-decoupled_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'w1-decoupled NOESY' _Sample_label . save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'w1-decoupled NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 0.2 n/a temperature 301 0.5 K 'ionic strength' 0.05 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; The water chemical shift was calculated as proposed in the paper by Wishart et al., J.Biomol. NMR 6, 135-140 (1995) to reference in effect with respect to DSS=0 ppm. ; 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 H2O H 1 protons ppm 4.75 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PYRIN domain 1' _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 . 13 MET H H 8.67 0.02 1 2 . 13 MET HA H 4.53 0.02 1 3 . 13 MET HB2 H 2.04 0.02 2 4 . 13 MET HB3 H 2.12 0.02 2 5 . 13 MET HG2 H 2.54 0.02 2 6 . 13 MET HG3 H 2.62 0.02 2 7 . 14 GLY H H 8.58 0.02 1 8 . 14 GLY HA2 H 3.97 0.02 2 9 . 14 GLY HA3 H 4.11 0.02 2 10 . 15 ARG H H 8.25 0.02 1 11 . 15 ARG HA H 4.22 0.02 1 12 . 15 ARG HB2 H 1.90 0.02 2 13 . 15 ARG HB3 H 1.96 0.02 2 14 . 15 ARG HG2 H 1.66 0.02 2 15 . 15 ARG HG3 H 1.73 0.02 2 16 . 15 ARG HD2 H 3.27 0.02 1 17 . 15 ARG HD3 H 3.27 0.02 1 18 . 15 ARG HE H 7.34 0.02 1 19 . 16 ALA H H 8.58 0.02 1 20 . 16 ALA HA H 4.02 0.02 1 21 . 16 ALA HB H 1.45 0.02 1 22 . 17 ARG H H 8.53 0.02 1 23 . 17 ARG HA H 3.71 0.02 1 24 . 17 ARG HB2 H 1.71 0.02 1 25 . 17 ARG HB3 H 1.75 0.02 1 26 . 17 ARG HG2 H 1.53 0.02 1 27 . 17 ARG HG3 H 1.53 0.02 1 28 . 17 ARG HD2 H 3.14 0.02 2 29 . 17 ARG HD3 H 3.19 0.02 2 30 . 17 ARG HE H 7.55 0.02 1 31 . 18 ASP H H 7.90 0.02 1 32 . 18 ASP HA H 4.30 0.02 1 33 . 18 ASP HB2 H 2.75 0.02 1 34 . 18 ASP HB3 H 2.65 0.02 1 35 . 19 ALA H H 7.76 0.02 1 36 . 19 ALA HA H 4.16 0.02 1 37 . 19 ALA HB H 1.45 0.02 1 38 . 20 ILE H H 8.26 0.02 1 39 . 20 ILE HA H 3.44 0.02 1 40 . 20 ILE HB H 1.92 0.02 1 41 . 20 ILE HG2 H 0.97 0.02 1 42 . 20 ILE HG12 H 0.76 0.02 1 43 . 20 ILE HG13 H 1.99 0.02 1 44 . 20 ILE HD1 H 0.68 0.02 1 45 . 21 LEU H H 8.05 0.02 1 46 . 21 LEU HA H 4.09 0.02 1 47 . 21 LEU HB2 H 1.52 0.02 2 48 . 21 LEU HB3 H 1.88 0.02 2 49 . 21 LEU HD1 H 0.81 0.02 1 50 . 21 LEU HD2 H 0.83 0.02 1 51 . 21 LEU HG H 1.41 0.02 1 52 . 22 ASP H H 8.08 0.02 1 53 . 22 ASP HA H 4.26 0.02 1 54 . 22 ASP HB2 H 2.82 0.02 1 55 . 22 ASP HB3 H 2.69 0.02 1 56 . 23 ALA H H 7.47 0.02 1 57 . 23 ALA HA H 4.14 0.02 1 58 . 23 ALA HB H 1.36 0.02 1 59 . 24 LEU H H 8.36 0.02 1 60 . 24 LEU HA H 3.72 0.02 1 61 . 24 LEU HB2 H 1.66 0.02 1 62 . 24 LEU HB3 H 0.96 0.02 1 63 . 24 LEU HD1 H -0.17 0.02 1 64 . 24 LEU HD2 H 0.54 0.02 1 65 . 24 LEU HG H 1.64 0.02 1 66 . 25 GLU H H 8.88 0.02 1 67 . 25 GLU HA H 4.02 0.02 1 68 . 25 GLU HB2 H 2.12 0.02 1 69 . 25 GLU HB3 H 1.97 0.02 1 70 . 25 GLU HG2 H 2.41 0.02 1 71 . 25 GLU HG3 H 2.48 0.02 1 72 . 26 ASN H H 7.39 0.02 1 73 . 26 ASN HA H 4.74 0.02 1 74 . 26 ASN HB2 H 2.81 0.02 1 75 . 26 ASN HB3 H 2.89 0.02 1 76 . 26 ASN HD21 H 7.71 0.02 1 77 . 26 ASN HD22 H 6.90 0.02 1 78 . 27 LEU H H 7.00 0.02 1 79 . 27 LEU HA H 4.56 0.02 1 80 . 27 LEU HB2 H 1.82 0.02 1 81 . 27 LEU HB3 H 1.54 0.02 1 82 . 27 LEU HD1 H 0.55 0.02 1 83 . 27 LEU HD2 H 0.64 0.02 1 84 . 27 LEU HG H 2.06 0.02 1 85 . 28 THR H H 8.30 0.02 1 86 . 28 THR HA H 4.39 0.02 1 87 . 28 THR HB H 4.80 0.02 1 88 . 28 THR HG2 H 1.36 0.02 1 89 . 29 ALA H H 8.99 0.02 1 90 . 29 ALA HA H 4.14 0.02 1 91 . 29 ALA HB H 1.52 0.02 1 92 . 30 GLU H H 8.65 0.02 1 93 . 30 GLU HA H 4.11 0.02 1 94 . 30 GLU HB2 H 1.99 0.02 1 95 . 30 GLU HB3 H 2.12 0.02 1 96 . 30 GLU HG2 H 2.43 0.02 1 97 . 30 GLU HG3 H 2.43 0.02 1 98 . 31 GLU H H 7.76 0.02 1 99 . 31 GLU HA H 3.97 0.02 1 100 . 31 GLU HB2 H 2.46 0.02 1 101 . 31 GLU HB3 H 1.85 0.02 1 102 . 31 GLU HG2 H 2.57 0.02 1 103 . 31 GLU HG3 H 2.57 0.02 1 104 . 32 LEU H H 9.12 0.02 1 105 . 32 LEU HA H 4.10 0.02 1 106 . 32 LEU HB2 H 2.00 0.02 1 107 . 32 LEU HB3 H 1.56 0.02 1 108 . 32 LEU HD1 H 0.95 0.02 1 109 . 32 LEU HD2 H 0.83 0.02 1 110 . 32 LEU HG H 1.53 0.02 1 111 . 33 LYS H H 7.63 0.02 1 112 . 33 LYS HA H 3.98 0.02 1 113 . 33 LYS HB2 H 1.96 0.02 1 114 . 33 LYS HB3 H 2.02 0.02 1 115 . 33 LYS HG2 H 1.43 0.02 2 116 . 33 LYS HG3 H 1.57 0.02 2 117 . 33 LYS HD2 H 1.71 0.02 2 118 . 33 LYS HD3 H 1.75 0.02 2 119 . 33 LYS HE2 H 2.98 0.02 1 120 . 33 LYS HE3 H 2.98 0.02 1 121 . 34 LYS H H 7.69 0.02 1 122 . 34 LYS HA H 3.99 0.02 1 123 . 34 LYS HB2 H 2.02 0.02 1 124 . 34 LYS HB3 H 1.94 0.02 1 125 . 34 LYS HG2 H 1.69 0.02 1 126 . 34 LYS HG3 H 1.69 0.02 1 127 . 35 PHE H H 8.89 0.02 1 128 . 35 PHE HA H 4.00 0.02 1 129 . 35 PHE HB2 H 2.92 0.02 1 130 . 35 PHE HB3 H 3.45 0.02 1 131 . 35 PHE HD1 H 6.98 0.02 1 132 . 35 PHE HD2 H 6.98 0.02 1 133 . 35 PHE HE1 H 7.24 0.02 1 134 . 35 PHE HE2 H 7.24 0.02 1 135 . 35 PHE HZ H 7.23 0.02 1 136 . 36 LYS H H 8.15 0.02 1 137 . 36 LYS HA H 3.70 0.02 1 138 . 36 LYS HB2 H 2.17 0.02 1 139 . 36 LYS HB3 H 1.65 0.02 1 140 . 36 LYS HG2 H 1.25 0.02 2 141 . 36 LYS HG3 H 1.98 0.02 2 142 . 36 LYS HD2 H 1.67 0.02 2 143 . 36 LYS HD3 H 1.92 0.02 2 144 . 36 LYS HE2 H 2.72 0.02 2 145 . 36 LYS HE3 H 2.98 0.02 2 146 . 37 LEU H H 7.76 0.02 1 147 . 37 LEU HA H 4.02 0.02 1 148 . 37 LEU HB2 H 1.87 0.02 2 149 . 37 LEU HB3 H 1.83 0.02 2 150 . 37 LEU HD1 H 0.87 0.02 2 151 . 37 LEU HD2 H 0.91 0.02 2 152 . 37 LEU HG H 1.82 0.02 1 153 . 38 LYS H H 8.24 0.02 1 154 . 38 LYS HA H 4.09 0.02 1 155 . 38 LYS HB2 H 1.97 0.02 1 156 . 38 LYS HB3 H 1.61 0.02 1 157 . 38 LYS HG2 H 1.54 0.02 2 158 . 38 LYS HG3 H 1.87 0.02 2 159 . 38 LYS HD2 H 1.66 0.02 1 160 . 38 LYS HD3 H 1.66 0.02 1 161 . 39 LEU H H 7.98 0.02 1 162 . 39 LEU HA H 3.81 0.02 1 163 . 39 LEU HB2 H 1.88 0.02 1 164 . 39 LEU HB3 H 1.55 0.02 1 165 . 39 LEU HD1 H 0.85 0.02 1 166 . 39 LEU HD2 H 0.65 0.02 1 167 . 39 LEU HG H 1.55 0.02 1 168 . 40 LEU H H 7.39 0.02 1 169 . 40 LEU HA H 4.24 0.02 1 170 . 40 LEU HB2 H 1.58 0.02 1 171 . 40 LEU HB3 H 1.98 0.02 1 172 . 40 LEU HD1 H 0.94 0.02 1 173 . 40 LEU HD2 H 0.87 0.02 1 174 . 40 LEU HG H 1.85 0.02 1 175 . 41 SER H H 7.55 0.02 1 176 . 41 SER HA H 4.62 0.02 1 177 . 41 SER HB2 H 3.73 0.02 1 178 . 41 SER HB3 H 3.90 0.02 1 179 . 42 VAL H H 7.91 0.02 1 180 . 42 VAL HA H 4.38 0.02 1 181 . 42 VAL HB H 2.08 0.02 1 182 . 42 VAL HG1 H 0.84 0.02 1 183 . 42 VAL HG2 H 0.89 0.02 1 184 . 43 PRO HA H 4.38 0.02 1 185 . 43 PRO HB2 H 1.80 0.02 1 186 . 43 PRO HB3 H 2.28 0.02 1 187 . 43 PRO HG2 H 1.95 0.02 2 188 . 43 PRO HG3 H 2.09 0.02 2 189 . 43 PRO HD2 H 3.58 0.02 1 190 . 43 PRO HD3 H 3.91 0.02 1 191 . 44 LEU H H 8.29 0.02 1 192 . 44 LEU HA H 4.73 0.02 1 193 . 44 LEU HB2 H 1.72 0.02 1 194 . 44 LEU HB3 H 1.53 0.02 1 195 . 44 LEU HD1 H 0.72 0.02 1 196 . 44 LEU HD2 H 0.85 0.02 1 197 . 44 LEU HG H 1.73 0.02 1 198 . 45 ARG H H 7.67 0.02 1 199 . 45 ARG HA H 4.17 0.02 1 200 . 45 ARG HB2 H 1.38 0.02 1 201 . 45 ARG HB3 H 1.78 0.02 1 202 . 45 ARG HG2 H 1.73 0.02 2 203 . 45 ARG HG3 H 1.57 0.02 2 204 . 45 ARG HD2 H 2.21 0.02 1 205 . 45 ARG HD3 H 2.90 0.02 1 206 . 45 ARG HE H 6.98 0.02 1 207 . 46 GLU H H 8.54 0.02 1 208 . 46 GLU HA H 4.13 0.02 1 209 . 46 GLU HB2 H 2.07 0.02 1 210 . 46 GLU HB3 H 2.02 0.02 1 211 . 46 GLU HG2 H 2.46 0.02 1 212 . 46 GLU HG3 H 2.46 0.02 1 213 . 47 GLY H H 8.76 0.02 1 214 . 47 GLY HA2 H 3.55 0.02 1 215 . 47 GLY HA3 H 4.11 0.02 1 216 . 48 TYR H H 7.52 0.02 1 217 . 48 TYR HA H 4.81 0.02 1 218 . 48 TYR HB2 H 3.15 0.02 1 219 . 48 TYR HB3 H 3.53 0.02 1 220 . 48 TYR HD1 H 7.34 0.02 1 221 . 48 TYR HD2 H 7.34 0.02 1 222 . 48 TYR HE1 H 6.74 0.02 1 223 . 48 TYR HE2 H 6.74 0.02 1 224 . 49 GLY H H 9.02 0.02 1 225 . 49 GLY HA2 H 4.58 0.02 1 226 . 49 GLY HA3 H 3.83 0.02 1 227 . 50 ARG H H 8.53 0.02 1 228 . 50 ARG HA H 4.51 0.02 1 229 . 50 ARG HB2 H 1.75 0.02 1 230 . 50 ARG HB3 H 1.78 0.02 1 231 . 50 ARG HG2 H 1.75 0.02 2 232 . 50 ARG HG3 H 1.86 0.02 2 233 . 50 ARG HD2 H 3.21 0.02 2 234 . 50 ARG HD3 H 3.38 0.02 2 235 . 50 ARG HE H 7.30 0.02 1 236 . 51 ILE H H 8.25 0.02 1 237 . 51 ILE HA H 3.61 0.02 1 238 . 51 ILE HB H 1.41 0.02 1 239 . 51 ILE HG2 H 0.71 0.02 1 240 . 51 ILE HG12 H -0.31 0.02 1 241 . 51 ILE HG13 H 1.35 0.02 1 242 . 51 ILE HD1 H 0.60 0.02 1 243 . 52 PRO HA H 4.29 0.02 1 244 . 52 PRO HB2 H 1.92 0.02 1 245 . 52 PRO HB3 H 2.40 0.02 1 246 . 52 PRO HG2 H 2.14 0.02 1 247 . 52 PRO HG3 H 2.03 0.02 1 248 . 52 PRO HD2 H 3.42 0.02 1 249 . 52 PRO HD3 H 3.95 0.02 1 250 . 53 ARG H H 8.37 0.02 1 251 . 53 ARG HA H 3.80 0.02 1 252 . 53 ARG HB2 H 1.93 0.02 1 253 . 53 ARG HB3 H 1.78 0.02 1 254 . 53 ARG HG2 H 1.54 0.02 2 255 . 53 ARG HG3 H 1.66 0.02 2 256 . 53 ARG HD2 H 3.23 0.02 1 257 . 53 ARG HD3 H 3.23 0.02 1 258 . 54 GLY H H 8.82 0.02 1 259 . 54 GLY HA2 H 3.74 0.02 1 260 . 54 GLY HA3 H 3.84 0.02 1 261 . 55 ALA H H 7.29 0.02 1 262 . 55 ALA HA H 4.23 0.02 1 263 . 55 ALA HB H 1.36 0.02 1 264 . 56 LEU H H 7.95 0.02 1 265 . 56 LEU HA H 4.16 0.02 1 266 . 56 LEU HB2 H 1.67 0.02 1 267 . 56 LEU HB3 H 1.45 0.02 1 268 . 56 LEU HD1 H 0.88 0.02 1 269 . 56 LEU HD2 H 0.91 0.02 1 270 . 56 LEU HG H 1.47 0.02 1 271 . 57 LEU H H 7.94 0.02 1 272 . 57 LEU HA H 3.94 0.02 1 273 . 57 LEU HB2 H 1.87 0.02 1 274 . 57 LEU HB3 H 1.59 0.02 1 275 . 57 LEU HD1 H 0.85 0.02 1 276 . 57 LEU HD2 H 0.91 0.02 1 277 . 57 LEU HG H 1.92 0.02 1 278 . 58 SER H H 7.70 0.02 1 279 . 58 SER HA H 4.52 0.02 1 280 . 58 SER HB2 H 3.90 0.02 1 281 . 58 SER HB3 H 4.00 0.02 1 282 . 59 MET H H 7.31 0.02 1 283 . 59 MET HA H 4.44 0.02 1 284 . 59 MET HB2 H 2.04 0.02 1 285 . 59 MET HB3 H 2.09 0.02 1 286 . 59 MET HG2 H 2.56 0.02 2 287 . 59 MET HG3 H 3.13 0.02 2 288 . 59 MET HE H 1.89 0.02 1 289 . 60 ASP H H 8.77 0.02 1 290 . 60 ASP HA H 4.70 0.02 1 291 . 60 ASP HB2 H 3.30 0.02 1 292 . 60 ASP HB3 H 2.96 0.02 1 293 . 61 ALA H H 8.64 0.02 1 294 . 61 ALA HA H 3.76 0.02 1 295 . 61 ALA HB H 1.23 0.02 1 296 . 62 LEU H H 7.97 0.02 1 297 . 62 LEU HA H 3.96 0.02 1 298 . 62 LEU HB2 H 1.53 0.02 1 299 . 62 LEU HB3 H 1.74 0.02 1 300 . 62 LEU HD1 H 0.89 0.02 1 301 . 62 LEU HD2 H 0.89 0.02 1 302 . 62 LEU HG H 1.66 0.02 1 303 . 63 ASP H H 8.29 0.02 1 304 . 63 ASP HA H 4.39 0.02 1 305 . 63 ASP HB2 H 2.67 0.02 1 306 . 63 ASP HB3 H 2.70 0.02 1 307 . 64 LEU H H 8.79 0.02 1 308 . 64 LEU HA H 4.31 0.02 1 309 . 64 LEU HB2 H 1.34 0.02 1 310 . 64 LEU HB3 H 1.81 0.02 1 311 . 64 LEU HD1 H 0.88 0.02 1 312 . 64 LEU HD2 H 0.93 0.02 1 313 . 64 LEU HG H 1.55 0.02 1 314 . 65 THR H H 8.05 0.02 1 315 . 65 THR HA H 3.60 0.02 1 316 . 65 THR HB H 4.42 0.02 1 317 . 65 THR HG2 H 1.16 0.02 1 318 . 66 ASP H H 7.79 0.02 1 319 . 66 ASP HA H 4.41 0.02 1 320 . 66 ASP HB2 H 2.87 0.02 1 321 . 66 ASP HB3 H 2.81 0.02 1 322 . 67 LYS H H 8.43 0.02 1 323 . 67 LYS HA H 4.25 0.02 1 324 . 67 LYS HB2 H 1.92 0.02 1 325 . 67 LYS HB3 H 1.98 0.02 1 326 . 67 LYS HG2 H 1.29 0.02 1 327 . 67 LYS HG3 H 1.29 0.02 1 328 . 67 LYS HD2 H 1.68 0.02 2 329 . 67 LYS HD3 H 1.75 0.02 2 330 . 67 LYS HE2 H 2.63 0.02 2 331 . 67 LYS HE3 H 2.81 0.02 2 332 . 68 LEU H H 9.04 0.02 1 333 . 68 LEU HA H 4.14 0.02 1 334 . 68 LEU HB2 H 2.30 0.02 1 335 . 68 LEU HB3 H 1.27 0.02 1 336 . 68 LEU HD1 H 0.98 0.02 1 337 . 68 LEU HD2 H 1.03 0.02 1 338 . 68 LEU HG H 1.91 0.02 1 339 . 69 VAL H H 7.99 0.02 1 340 . 69 VAL HA H 3.63 0.02 1 341 . 69 VAL HB H 2.15 0.02 1 342 . 69 VAL HG1 H 0.94 0.02 1 343 . 69 VAL HG2 H 1.00 0.02 1 344 . 70 SER H H 8.30 0.02 1 345 . 70 SER HA H 4.30 0.02 1 346 . 70 SER HB2 H 4.06 0.02 1 347 . 70 SER HB3 H 4.12 0.02 1 348 . 71 PHE H H 8.54 0.02 1 349 . 71 PHE HA H 4.11 0.02 1 350 . 71 PHE HB2 H 1.62 0.02 1 351 . 71 PHE HB3 H 2.70 0.02 1 352 . 71 PHE HD1 H 6.88 0.02 1 353 . 71 PHE HD2 H 6.88 0.02 1 354 . 71 PHE HE1 H 7.11 0.02 1 355 . 71 PHE HE2 H 7.11 0.02 1 356 . 71 PHE HZ H 7.20 0.02 1 357 . 72 TYR H H 8.09 0.02 1 358 . 72 TYR HA H 5.06 0.02 1 359 . 72 TYR HB2 H 2.74 0.02 1 360 . 72 TYR HB3 H 3.12 0.02 1 361 . 72 TYR HD1 H 7.21 0.02 1 362 . 72 TYR HD2 H 7.21 0.02 1 363 . 72 TYR HE1 H 6.96 0.02 1 364 . 72 TYR HE2 H 6.96 0.02 1 365 . 72 TYR HH H 9.24 0.02 1 366 . 73 LEU H H 7.47 0.02 1 367 . 73 LEU HA H 4.58 0.02 1 368 . 73 LEU HB2 H 1.91 0.02 1 369 . 73 LEU HB3 H 2.77 0.02 1 370 . 73 LEU HD1 H 1.07 0.02 1 371 . 73 LEU HD2 H 1.13 0.02 1 372 . 73 LEU HG H 1.85 0.02 1 373 . 74 GLU H H 8.62 0.02 1 374 . 74 GLU HA H 3.86 0.02 1 375 . 74 GLU HB2 H 2.18 0.02 1 376 . 74 GLU HB3 H 2.11 0.02 1 377 . 74 GLU HG2 H 2.42 0.02 1 378 . 74 GLU HG3 H 2.42 0.02 1 379 . 75 THR H H 8.02 0.02 1 380 . 75 THR HA H 4.09 0.02 1 381 . 75 THR HB H 4.31 0.02 1 382 . 75 THR HG2 H 1.33 0.02 1 383 . 76 TYR H H 8.74 0.02 1 384 . 76 TYR HA H 4.78 0.02 1 385 . 76 TYR HB2 H 3.55 0.02 1 386 . 76 TYR HB3 H 3.11 0.02 1 387 . 76 TYR HD1 H 6.75 0.02 1 388 . 76 TYR HD2 H 6.75 0.02 1 389 . 76 TYR HE1 H 6.17 0.02 1 390 . 76 TYR HE2 H 6.17 0.02 1 391 . 76 TYR HH H 9.69 0.02 1 392 . 77 GLY H H 8.04 0.02 1 393 . 77 GLY HA2 H 3.39 0.02 1 394 . 77 GLY HA3 H 3.70 0.02 1 395 . 78 ALA H H 7.78 0.02 1 396 . 78 ALA HA H 3.98 0.02 1 397 . 78 ALA HB H 1.54 0.02 1 398 . 79 GLU H H 7.80 0.02 1 399 . 79 GLU HA H 3.97 0.02 1 400 . 79 GLU HB2 H 2.31 0.02 1 401 . 79 GLU HB3 H 2.19 0.02 1 402 . 79 GLU HG2 H 2.33 0.02 2 403 . 79 GLU HG3 H 2.60 0.02 2 404 . 80 LEU H H 9.01 0.02 1 405 . 80 LEU HA H 3.82 0.02 1 406 . 80 LEU HB2 H 0.73 0.02 1 407 . 80 LEU HB3 H 1.05 0.02 1 408 . 80 LEU HD1 H 0.021 0.02 1 409 . 80 LEU HD2 H 0.19 0.02 1 410 . 80 LEU HG H 0.85 0.02 1 411 . 81 THR H H 7.55 0.02 1 412 . 81 THR HA H 3.76 0.02 1 413 . 81 THR HB H 4.23 0.02 1 414 . 81 THR HG1 H 4.44 0.02 1 415 . 81 THR HG2 H 1.13 0.02 1 416 . 82 ALA H H 8.16 0.02 1 417 . 82 ALA HA H 3.90 0.02 1 418 . 82 ALA HB H 1.52 0.02 1 419 . 83 ASN H H 8.42 0.02 1 420 . 83 ASN HA H 4.30 0.02 1 421 . 83 ASN HB2 H 2.84 0.02 2 422 . 83 ASN HB3 H 3.00 0.02 2 423 . 83 ASN HD21 H 7.15 0.02 1 424 . 83 ASN HD22 H 6.94 0.02 1 425 . 84 VAL H H 8.45 0.02 1 426 . 84 VAL HA H 3.45 0.02 1 427 . 84 VAL HB H 1.99 0.02 1 428 . 84 VAL HG1 H 0.49 0.02 1 429 . 84 VAL HG2 H 0.65 0.02 1 430 . 85 LEU H H 8.41 0.02 1 431 . 85 LEU HA H 4.24 0.02 1 432 . 85 LEU HB2 H 1.50 0.02 1 433 . 85 LEU HB3 H 2.01 0.02 1 434 . 85 LEU HD1 H 0.67 0.02 1 435 . 85 LEU HD2 H 1.00 0.02 1 436 . 85 LEU HG H 2.16 0.02 1 437 . 86 ARG H H 8.54 0.02 1 438 . 86 ARG HA H 3.60 0.02 1 439 . 86 ARG HB2 H 1.78 0.02 1 440 . 86 ARG HB3 H 1.93 0.02 1 441 . 86 ARG HG2 H 1.45 0.02 2 442 . 86 ARG HG3 H 1.53 0.02 2 443 . 86 ARG HD2 H 3.23 0.02 2 444 . 86 ARG HD3 H 3.29 0.02 2 445 . 86 ARG HE H 7.29 0.02 1 446 . 87 ASP H H 8.17 0.02 1 447 . 87 ASP HA H 4.47 0.02 1 448 . 87 ASP HB2 H 2.81 0.02 1 449 . 87 ASP HB3 H 2.99 0.02 1 450 . 88 MET H H 7.92 0.02 1 451 . 88 MET HA H 4.30 0.02 1 452 . 88 MET HB2 H 2.30 0.02 1 453 . 88 MET HB3 H 2.48 0.02 1 454 . 88 MET HG2 H 2.53 0.02 2 455 . 88 MET HG3 H 2.71 0.02 2 456 . 88 MET HE H 2.27 0.02 1 457 . 89 GLY H H 8.02 0.02 1 458 . 89 GLY HA2 H 3.91 0.02 1 459 . 89 GLY HA3 H 4.35 0.02 1 460 . 90 LEU H H 8.13 0.02 1 461 . 90 LEU HA H 4.87 0.02 1 462 . 90 LEU HB2 H 1.50 0.02 2 463 . 90 LEU HB3 H 1.78 0.02 2 464 . 90 LEU HD1 H 0.95 0.02 1 465 . 90 LEU HD2 H 0.88 0.02 1 466 . 90 LEU HG H 1.64 0.02 1 467 . 91 GLN H H 7.89 0.02 1 468 . 91 GLN HA H 3.78 0.02 1 469 . 91 GLN HB2 H 2.15 0.02 1 470 . 91 GLN HB3 H 2.15 0.02 1 471 . 91 GLN HG2 H 2.45 0.02 1 472 . 91 GLN HG3 H 2.45 0.02 1 473 . 91 GLN HE21 H 7.53 0.02 1 474 . 91 GLN HE22 H 6.86 0.02 1 475 . 92 GLU H H 8.81 0.02 1 476 . 92 GLU HA H 4.17 0.02 1 477 . 92 GLU HB2 H 2.15 0.02 1 478 . 92 GLU HB3 H 2.15 0.02 1 479 . 92 GLU HG2 H 2.41 0.02 2 480 . 92 GLU HG3 H 2.45 0.02 2 481 . 93 MET H H 8.11 0.02 1 482 . 93 MET HA H 4.10 0.02 1 483 . 93 MET HB2 H 2.00 0.02 1 484 . 93 MET HB3 H 2.13 0.02 1 485 . 93 MET HG2 H 2.47 0.02 2 486 . 93 MET HG3 H 2.66 0.02 2 487 . 93 MET HE H 2.10 0.02 1 488 . 94 ALA H H 8.11 0.02 1 489 . 94 ALA HA H 3.93 0.02 1 490 . 94 ALA HB H 1.52 0.02 1 491 . 95 GLY H H 8.311 0.02 1 492 . 95 GLY HA2 H 3.86 0.02 1 493 . 95 GLY HA3 H 4.03 0.02 1 494 . 96 GLN H H 7.97 0.02 1 495 . 96 GLN HA H 4.15 0.02 1 496 . 96 GLN HB2 H 2.21 0.02 1 497 . 96 GLN HB3 H 2.11 0.02 1 498 . 96 GLN HG2 H 2.40 0.02 2 499 . 96 GLN HG3 H 2.50 0.02 2 500 . 96 GLN HE21 H 7.48 0.02 1 501 . 96 GLN HE22 H 6.78 0.02 1 502 . 97 LEU H H 7.71 0.02 1 503 . 97 LEU HA H 4.21 0.02 1 504 . 97 LEU HB2 H 1.61 0.02 1 505 . 97 LEU HB3 H 1.86 0.02 1 506 . 97 LEU HD1 H 0.82 0.02 1 507 . 97 LEU HD2 H 0.84 0.02 1 508 . 97 LEU HG H 1.55 0.02 1 509 . 98 GLN H H 8.31 0.02 1 510 . 98 GLN HA H 3.92 0.02 1 511 . 98 GLN HB2 H 2.10 0.02 1 512 . 98 GLN HB3 H 2.15 0.02 1 513 . 98 GLN HG2 H 2.28 0.02 2 514 . 98 GLN HG3 H 2.42 0.02 2 515 . 98 GLN HE21 H 7.41 0.02 1 516 . 98 GLN HE22 H 6.82 0.02 1 517 . 99 ALA H H 8.04 0.02 1 518 . 99 ALA HA H 4.16 0.02 1 519 . 99 ALA HB H 1.48 0.02 1 520 . 100 ALA H H 7.81 0.02 1 521 . 100 ALA HA H 4.27 0.02 1 522 . 100 ALA HB H 1.52 0.02 1 523 . 101 THR H H 7.51 0.02 1 524 . 101 THR HA H 4.28 0.02 1 525 . 101 THR HB H 4.39 0.02 1 526 . 101 THR HG2 H 1.18 0.02 1 527 . 102 HIS H H 7.70 0.02 1 528 . 102 HIS HA H 4.68 0.02 1 529 . 102 HIS HB2 H 3.36 0.02 1 530 . 102 HIS HB3 H 3.28 0.02 1 531 . 102 HIS HD2 H 7.36 0.02 1 532 . 103 GLN H H 8.13 0.02 1 533 . 103 GLN HA H 4.20 0.02 1 534 . 103 GLN HB2 H 2.16 0.02 1 535 . 103 GLN HB3 H 1.95 0.02 1 536 . 103 GLN HG2 H 2.36 0.02 1 537 . 103 GLN HG3 H 2.36 0.02 1 538 . 103 GLN HE21 H 7.52 0.02 1 539 . 103 GLN HE22 H 6.77 0.02 1 stop_ save_