data_17475 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis of p63a SAM domain mutants involved in AEC syndrome ; _BMRB_accession_number 17475 _BMRB_flat_file_name bmr17475.str _Entry_type original _Submission_date 2011-02-18 _Accession_date 2011-02-18 _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 Sathyamurthy A. . . 2 Freund S. M.V. . 3 Johnson C. M. . 4 Allen Mark D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 340 "13C chemical shifts" 157 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-09 update BMRB 'update entry citation' 2011-06-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of p63 SAM domain mutants involved in AEC syndrome.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21615690 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sathyamurthy Aruna . . 2 Freund Stefan M.V. . 3 Johnson Christopher M. . 4 Allen Mark D. . 5 Bycroft Mark . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 278 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2680 _Page_last 2688 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Structural basis of p63a SAM domain mutants involved in AEC syndrome' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TUMOR PROTEIN 63' $TUMOR_PROTEIN_63 stop_ _System_molecular_weight 9321.517 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TUMOR_PROTEIN_63 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TUMOR_PROTEIN_63 _Molecular_mass 9321.517 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GSYPTDCSIVSFLARLGCSS CLDYFTTQGLTTIYQIEHYS MDDLASLKIPEQFRHAIWKG ILDHRQLHEFSSPSHLLRTP SS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 TYR 4 PRO 5 THR 6 ASP 7 CYS 8 SER 9 ILE 10 VAL 11 SER 12 PHE 13 LEU 14 ALA 15 ARG 16 LEU 17 GLY 18 CYS 19 SER 20 SER 21 CYS 22 LEU 23 ASP 24 TYR 25 PHE 26 THR 27 THR 28 GLN 29 GLY 30 LEU 31 THR 32 THR 33 ILE 34 TYR 35 GLN 36 ILE 37 GLU 38 HIS 39 TYR 40 SER 41 MET 42 ASP 43 ASP 44 LEU 45 ALA 46 SER 47 LEU 48 LYS 49 ILE 50 PRO 51 GLU 52 GLN 53 PHE 54 ARG 55 HIS 56 ALA 57 ILE 58 TRP 59 LYS 60 GLY 61 ILE 62 LEU 63 ASP 64 HIS 65 ARG 66 GLN 67 LEU 68 HIS 69 GLU 70 PHE 71 SER 72 SER 73 PRO 74 SER 75 HIS 76 LEU 77 LEU 78 ARG 79 THR 80 PRO 81 SER 82 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2Y9T "Structural Basis Of P63a Sam Domain Mutants Involved In Aec Syndrome" 100.00 82 100.00 100.00 1.81e-52 PDB 2Y9U "Structural Basis Of P63a Sam Domain Mutants Involved In Aec Syndrome" 81.71 69 100.00 100.00 3.38e-41 DBJ BAA32432 "p73H [Mus musculus]" 96.34 586 97.47 98.73 1.01e-46 DBJ BAA32433 "p73H [Homo sapiens]" 97.56 586 100.00 100.00 2.38e-48 DBJ BAA32593 "p51B [Homo sapiens]" 97.56 641 98.75 98.75 1.95e-47 DBJ BAB20591 "delta N p73L [Homo sapiens]" 97.56 501 100.00 100.00 1.29e-48 DBJ BAE23286 "unnamed protein product [Mus musculus]" 96.34 582 97.47 98.73 8.75e-47 EMBL CAA76562 "KET protein [Homo sapiens]" 97.56 680 100.00 100.00 9.66e-48 EMBL CAB88216 "TA2 KET alpha [Rattus norvegicus]" 96.34 680 97.47 98.73 3.53e-46 EMBL CAC37098 "TA1 KET alpha protein [Rattus norvegicus]" 96.34 663 97.47 98.73 3.10e-46 EMBL CAC37099 "DN KET alpha protein [Rattus norvegicus]" 96.34 586 97.47 98.73 1.01e-46 GB AAC43038 "CUSP [Homo sapiens]" 97.56 586 100.00 100.00 2.38e-48 GB AAC62635 "TA p63 alpha [Homo sapiens]" 97.56 641 100.00 100.00 5.69e-48 GB AAC62636 "DN p63 alpha [Homo sapiens]" 97.56 586 100.00 100.00 2.38e-48 GB AAC62641 "TA*p63 alpha [Mus musculus]" 96.34 680 97.47 98.73 3.29e-46 GB AAC62644 "DN p63 alpha [Mus musculus]" 96.34 586 97.47 98.73 1.01e-46 REF NP_001108452 "tumor protein 63 isoform 4 [Homo sapiens]" 97.56 586 100.00 100.00 2.38e-48 REF NP_001120731 "tumor protein 63 isoform a [Mus musculus]" 96.34 680 97.47 98.73 3.29e-46 REF NP_001120736 "tumor protein 63 isoform e [Mus musculus]" 96.34 582 97.47 98.73 8.75e-47 REF NP_001120814 "tumor protein 63 isoform d [Rattus norvegicus]" 96.34 586 97.47 98.73 1.01e-46 REF NP_003713 "tumor protein 63 isoform 1 [Homo sapiens]" 97.56 680 100.00 100.00 1.02e-47 SP O88898 "RecName: Full=Tumor protein 63; Short=p63; AltName: Full=Transformation-related protein 63; Short=TP63; AltName: Full=Tumor pro" 96.34 680 97.47 98.73 3.29e-46 SP Q9H3D4 "RecName: Full=Tumor protein 63; Short=p63; AltName: Full=Chronic ulcerative stomatitis protein; Short=CUSP; AltName: Full=Kerat" 97.56 680 100.00 100.00 1.02e-47 SP Q9JJP6 "RecName: Full=Tumor protein 63; Short=p63; AltName: Full=Keratinocyte transcription factor KET; AltName: Full=Transformation-re" 96.34 680 97.47 98.73 3.53e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TUMOR_PROTEIN_63 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_type _Vector_name $TUMOR_PROTEIN_63 'recombinant technology' 'Escherichia coli' Escherichia coli C41 'modified pRSETa' na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TUMOR_PROTEIN_63 1.5 mM '[U-13C; U-15N]' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Ansig3.3 _Saveframe_category software _Name Ansig3.3 _Version any loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'DQF COSY' _Sample_label $sample_1 save_ save_HSQC_(13C_and_15N)_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC (13C and 15N)' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_CCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [298], pressure [0.0], ionStrength [150.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.000 . mM pH 6.500 . pH pressure 1 . atm temperature 298.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2y9t/ebi/nmr.data.csh' loop_ _Experiment_label '2D 1H NOESY' '2D TOCSY' 'DQF COSY' 'HSQC (13C and 15N)' '3D HNCACB' CBCACONH CCCONH HNCACO HNCO HNHB stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TUMOR PROTEIN 63' _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 2 2 SER H H 7.783 0.001 1 2 2 2 SER HA H 4.102 0.001 1 3 2 2 SER HB2 H 3.889 0.001 2 4 2 2 SER HB3 H 3.991 0.001 2 5 2 2 SER CA C 58.500 0.010 1 6 2 2 SER CB C 63.960 0.010 1 7 2 2 SER N N 126.720 0.010 1 8 3 3 TYR H H 8.275 0.001 1 9 3 3 TYR HA H 4.788 0.001 1 10 3 3 TYR HB2 H 3.053 0.001 2 11 3 3 TYR HB3 H 2.840 0.001 2 12 3 3 TYR CA C 56.190 0.010 1 13 3 3 TYR CB C 38.600 0.010 1 14 3 3 TYR N N 122.800 0.010 1 15 4 4 PRO HA H 4.491 0.001 1 16 4 4 PRO HD2 H 3.727 0.001 2 17 4 4 PRO HD3 H 3.458 0.001 2 18 4 4 PRO CA C 62.680 0.010 1 19 4 4 PRO CB C 32.240 0.010 1 20 5 5 THR H H 8.227 0.001 1 21 5 5 THR HA H 4.255 0.001 1 22 5 5 THR HB H 4.251 0.001 1 23 5 5 THR CA C 62.830 0.010 1 24 5 5 THR CB C 69.620 0.010 1 25 5 5 THR N N 114.030 0.010 1 26 6 6 ASP H H 8.219 0.001 1 27 6 6 ASP HA H 4.736 0.001 1 28 6 6 ASP HB2 H 2.706 0.001 2 29 6 6 ASP HB3 H 2.829 0.001 2 30 6 6 ASP CA C 54.130 0.010 1 31 6 6 ASP CB C 41.060 0.010 1 32 6 6 ASP N N 121.730 0.010 1 33 7 7 CYS H H 8.535 0.001 1 34 7 7 CYS HA H 4.560 0.001 1 35 7 7 CYS HB2 H 2.860 0.001 2 36 7 7 CYS HB3 H 3.001 0.001 2 37 7 7 CYS CA C 57.850 0.010 1 38 7 7 CYS CB C 28.400 0.010 1 39 7 7 CYS N N 120.300 0.010 1 40 8 8 SER H H 8.678 0.001 1 41 8 8 SER HA H 4.428 0.001 1 42 8 8 SER HB2 H 4.149 0.001 2 43 8 8 SER HB3 H 4.303 0.001 2 44 8 8 SER CA C 58.940 0.010 1 45 8 8 SER CB C 64.320 0.010 1 46 8 8 SER N N 119.210 0.010 1 47 9 9 ILE H H 8.093 0.001 1 48 9 9 ILE HA H 3.505 0.001 1 49 9 9 ILE HB H 1.322 0.001 1 50 9 9 ILE HG12 H 0.872 0.001 2 51 9 9 ILE HG13 H 0.842 0.001 2 52 9 9 ILE CA C 64.100 0.010 1 53 9 9 ILE CB C 37.370 0.010 1 54 9 9 ILE N N 124.170 0.010 1 55 10 10 VAL H H 8.122 0.001 1 56 10 10 VAL HA H 3.589 0.001 1 57 10 10 VAL HB H 1.984 0.001 1 58 10 10 VAL CA C 66.500 0.010 1 59 10 10 VAL CB C 31.890 0.010 1 60 10 10 VAL N N 119.800 0.010 1 61 11 11 SER H H 7.811 0.001 1 62 11 11 SER HA H 4.168 0.001 1 63 11 11 SER HB2 H 3.779 0.001 2 64 11 11 SER HB3 H 3.802 0.001 2 65 11 11 SER CA C 61.280 0.010 1 66 11 11 SER CB C 62.060 0.010 1 67 11 11 SER N N 117.070 0.010 1 68 12 12 PHE H H 7.542 0.001 1 69 12 12 PHE HA H 4.173 0.001 1 70 12 12 PHE HB2 H 2.884 0.001 1 71 12 12 PHE HB3 H 3.011 0.001 1 72 12 12 PHE HZ H 7.176 0.001 1 73 12 12 PHE CA C 59.990 0.010 1 74 12 12 PHE CB C 39.700 0.010 1 75 12 12 PHE N N 123.940 0.010 1 76 13 13 LEU H H 8.617 0.001 1 77 13 13 LEU HA H 3.468 0.001 1 78 13 13 LEU HB2 H 0.823 0.001 1 79 13 13 LEU HB3 H 1.741 0.001 1 80 13 13 LEU HG H 1.803 0.001 1 81 13 13 LEU CA C 57.090 0.010 1 82 13 13 LEU CB C 40.420 0.010 1 83 13 13 LEU N N 114.900 0.010 1 84 14 14 ALA H H 7.751 0.001 1 85 14 14 ALA HA H 4.114 0.001 1 86 14 14 ALA CA C 55.190 0.010 1 87 14 14 ALA CB C 17.880 0.010 1 88 14 14 ALA N N 121.640 0.010 1 89 15 15 ARG H H 7.745 0.001 1 90 15 15 ARG HA H 4.040 0.001 1 91 15 15 ARG HB2 H 1.928 0.001 2 92 15 15 ARG HB3 H 1.843 0.001 2 93 15 15 ARG HG2 H 1.740 0.001 2 94 15 15 ARG HG3 H 1.644 0.001 2 95 15 15 ARG HD2 H 3.216 0.001 2 96 15 15 ARG HD3 H 3.178 0.001 2 97 15 15 ARG HE H 7.183 0.001 1 98 15 15 ARG CA C 59.120 0.010 1 99 15 15 ARG CB C 30.020 0.010 1 100 15 15 ARG N N 118.470 0.010 1 101 16 16 LEU H H 6.936 0.001 1 102 16 16 LEU HA H 4.257 0.001 1 103 16 16 LEU HB2 H 1.510 0.001 1 104 16 16 LEU HB3 H 1.398 0.001 1 105 16 16 LEU HG H 1.477 0.001 1 106 16 16 LEU CA C 54.370 0.010 1 107 16 16 LEU CB C 43.380 0.010 1 108 16 16 LEU N N 115.530 0.010 1 109 17 17 GLY H H 7.702 0.001 1 110 17 17 GLY HA3 H 4.063 0.001 1 111 17 17 GLY CA C 46.510 0.010 1 112 17 17 GLY N N 107.800 0.010 1 113 18 18 CYS H H 8.167 0.001 1 114 18 18 CYS HA H 4.725 0.001 1 115 18 18 CYS HB2 H 2.351 0.001 2 116 18 18 CYS HB3 H 3.009 0.001 2 117 18 18 CYS CA C 57.770 0.010 1 118 18 18 CYS CB C 29.190 0.010 1 119 18 18 CYS N N 114.730 0.010 1 120 19 19 SER H H 8.544 0.001 1 121 19 19 SER HA H 3.933 0.001 1 122 19 19 SER CA C 63.510 0.010 1 123 19 19 SER CB C 62.290 0.010 1 124 19 19 SER N N 119.560 0.010 1 125 20 20 SER CA C 61.020 0.010 1 126 20 20 SER CB C 62.180 0.010 1 127 21 21 CYS H H 7.865 0.001 1 128 21 21 CYS HB2 H 3.122 0.001 2 129 21 21 CYS HB3 H 3.073 0.001 2 130 21 21 CYS CA C 59.690 0.010 1 131 21 21 CYS CB C 28.160 0.010 1 132 21 21 CYS N N 117.080 0.010 1 133 22 22 LEU H H 7.606 0.001 1 134 22 22 LEU HA H 3.994 0.001 1 135 22 22 LEU HB2 H 1.926 0.001 1 136 22 22 LEU HB3 H 1.706 0.001 1 137 22 22 LEU HG H 1.757 0.001 1 138 22 22 LEU CA C 59.470 0.010 1 139 22 22 LEU CB C 42.280 0.010 1 140 22 22 LEU N N 122.390 0.010 1 141 23 23 ASP H H 8.891 0.001 1 142 23 23 ASP HA H 4.561 0.001 1 143 23 23 ASP HB2 H 2.347 0.001 2 144 23 23 ASP HB3 H 2.398 0.001 2 145 23 23 ASP CA C 57.000 0.010 1 146 23 23 ASP CB C 39.960 0.010 1 147 23 23 ASP N N 116.550 0.010 1 148 24 24 TYR H H 7.331 0.001 1 149 24 24 TYR HA H 4.105 0.001 1 150 24 24 TYR HB2 H 2.836 0.001 1 151 24 24 TYR HB3 H 2.603 0.001 1 152 24 24 TYR CA C 61.190 0.010 1 153 24 24 TYR CB C 37.840 0.010 1 154 24 24 TYR N N 116.280 0.010 1 155 25 25 PHE H H 7.796 0.001 1 156 25 25 PHE HA H 4.430 0.001 1 157 25 25 PHE HB2 H 3.451 0.001 1 158 25 25 PHE HB3 H 3.279 0.001 1 159 25 25 PHE CA C 61.080 0.010 1 160 25 25 PHE CB C 38.840 0.010 1 161 25 25 PHE N N 112.930 0.010 1 162 26 26 THR H H 8.658 0.001 1 163 26 26 THR HA H 3.883 0.001 1 164 26 26 THR HB H 4.238 0.001 1 165 26 26 THR CA C 66.180 0.010 1 166 26 26 THR CB C 67.930 0.010 1 167 26 26 THR N N 114.940 0.010 1 168 27 27 THR H H 8.273 0.001 1 169 27 27 THR HA H 4.139 0.001 1 170 27 27 THR HB H 4.241 0.001 1 171 27 27 THR CA C 65.460 0.010 1 172 27 27 THR CB C 69.210 0.010 1 173 27 27 THR N N 115.290 0.010 1 174 28 28 GLN H H 7.059 0.001 1 175 28 28 GLN HA H 4.586 0.001 1 176 28 28 GLN HB2 H 2.387 0.001 2 177 28 28 GLN HB3 H 1.857 0.001 2 178 28 28 GLN HG2 H 2.583 0.001 2 179 28 28 GLN HG3 H 2.527 0.001 2 180 28 28 GLN HE21 H 7.577 0.001 1 181 28 28 GLN HE22 H 6.846 0.001 1 182 28 28 GLN CA C 54.270 0.010 1 183 28 28 GLN CB C 28.600 0.010 1 184 28 28 GLN N N 117.400 0.010 1 185 29 29 GLY H H 7.942 0.001 1 186 29 29 GLY HA3 H 4.102 0.001 1 187 29 29 GLY CA C 46.010 0.010 1 188 29 29 GLY N N 107.170 0.010 1 189 30 30 LEU H H 7.610 0.001 1 190 30 30 LEU HA H 4.527 0.001 1 191 30 30 LEU HB2 H 0.977 0.001 1 192 30 30 LEU HB3 H 2.126 0.001 1 193 30 30 LEU HG H 1.628 0.001 1 194 30 30 LEU CA C 53.850 0.010 1 195 30 30 LEU CB C 41.860 0.010 1 196 30 30 LEU N N 121.890 0.010 1 197 31 31 THR H H 9.415 0.001 1 198 31 31 THR HA H 4.505 0.001 1 199 31 31 THR HB H 4.304 0.001 1 200 31 31 THR CA C 61.860 0.010 1 201 31 31 THR CB C 71.300 0.010 1 202 31 31 THR N N 110.830 0.010 1 203 32 32 THR H H 8.497 0.001 1 204 32 32 THR HA H 5.123 0.001 1 205 32 32 THR HB H 4.197 0.001 1 206 32 32 THR CA C 59.710 0.010 1 207 32 32 THR CB C 72.580 0.010 1 208 32 32 THR N N 116.520 0.010 1 209 33 33 ILE H H 8.386 0.001 1 210 33 33 ILE HA H 3.193 0.001 1 211 33 33 ILE HB H 0.831 0.001 1 212 33 33 ILE HG12 H 0.017 0.001 2 213 33 33 ILE HG13 H 0.283 0.001 2 214 33 33 ILE CA C 61.610 0.010 1 215 33 33 ILE CB C 37.840 0.010 1 216 33 33 ILE N N 118.760 0.010 1 217 34 34 TYR H H 6.772 0.001 1 218 34 34 TYR HA H 4.771 0.001 1 219 34 34 TYR HB2 H 2.707 0.001 2 220 34 34 TYR HB3 H 3.161 0.001 2 221 34 34 TYR CA C 59.570 0.010 1 222 34 34 TYR CB C 37.470 0.010 1 223 34 34 TYR N N 117.620 0.010 1 224 35 35 GLN H H 7.328 0.001 1 225 35 35 GLN HA H 4.145 0.001 1 226 35 35 GLN HB2 H 2.144 0.001 2 227 35 35 GLN HB3 H 2.328 0.001 2 228 35 35 GLN HE21 H 7.417 0.001 1 229 35 35 GLN HE22 H 6.783 0.001 1 230 35 35 GLN CA C 57.970 0.010 1 231 35 35 GLN CB C 31.660 0.010 1 232 35 35 GLN N N 114.260 0.010 1 233 36 36 ILE H H 6.922 0.001 1 234 36 36 ILE HA H 3.952 0.001 1 235 36 36 ILE HB H 1.469 0.001 1 236 36 36 ILE HG12 H 0.781 0.001 2 237 36 36 ILE HG13 H 0.644 0.001 2 238 36 36 ILE CA C 60.000 0.010 1 239 36 36 ILE CB C 39.260 0.010 1 240 36 36 ILE N N 106.900 0.010 1 241 37 37 GLU H H 7.016 0.001 1 242 37 37 GLU HA H 3.794 0.001 1 243 37 37 GLU HB2 H 1.864 0.001 2 244 37 37 GLU HB3 H 2.081 0.001 2 245 37 37 GLU CA C 59.070 0.010 1 246 37 37 GLU CB C 29.550 0.010 1 247 37 37 GLU N N 120.030 0.010 1 248 38 38 HIS H H 8.449 0.001 1 249 38 38 HIS HA H 4.845 0.001 1 250 38 38 HIS HB2 H 3.295 0.001 2 251 38 38 HIS HB3 H 3.162 0.001 2 252 38 38 HIS HD2 H 7.175 0.001 1 253 38 38 HIS CA C 55.440 0.010 1 254 38 38 HIS CB C 29.940 0.010 1 255 38 38 HIS N N 115.230 0.010 1 256 39 39 TYR H H 7.960 0.001 1 257 39 39 TYR HA H 4.716 0.001 1 258 39 39 TYR HB2 H 3.018 0.001 1 259 39 39 TYR HB3 H 3.672 0.001 1 260 39 39 TYR HH H 8.054 0.001 1 261 39 39 TYR CA C 57.350 0.010 1 262 39 39 TYR CB C 38.000 0.010 1 263 39 39 TYR N N 124.160 0.010 1 264 40 40 SER H H 9.522 0.001 1 265 40 40 SER HA H 4.973 0.001 1 266 40 40 SER HB2 H 4.283 0.001 2 267 40 40 SER HB3 H 4.033 0.001 2 268 40 40 SER CA C 56.320 0.010 1 269 40 40 SER CB C 67.200 0.010 1 270 40 40 SER N N 116.540 0.010 1 271 41 41 MET H H 8.247 0.001 1 272 41 41 MET HA H 3.825 0.001 1 273 41 41 MET HB2 H 1.382 0.001 2 274 41 41 MET HB3 H 1.668 0.001 2 275 41 41 MET HG2 H 1.599 0.001 2 276 41 41 MET HG3 H 2.038 0.001 2 277 41 41 MET CA C 58.870 0.010 1 278 41 41 MET CB C 31.140 0.010 1 279 41 41 MET N N 119.180 0.010 1 280 42 42 ASP H H 7.929 0.001 1 281 42 42 ASP HA H 4.291 0.001 1 282 42 42 ASP HB2 H 2.522 0.001 2 283 42 42 ASP HB3 H 2.375 0.001 2 284 42 42 ASP CA C 57.200 0.010 1 285 42 42 ASP CB C 40.220 0.010 1 286 42 42 ASP N N 118.720 0.010 1 287 43 43 ASP H H 7.482 0.001 1 288 43 43 ASP HA H 4.143 0.001 1 289 43 43 ASP HB2 H 2.489 0.001 2 290 43 43 ASP HB3 H 2.456 0.001 2 291 43 43 ASP CA C 56.980 0.010 1 292 43 43 ASP CB C 40.490 0.010 1 293 43 43 ASP N N 120.890 0.010 1 294 44 44 LEU H H 7.588 0.001 1 295 44 44 LEU HA H 4.031 0.001 1 296 44 44 LEU HB2 H 2.181 0.001 1 297 44 44 LEU HB3 H 2.129 0.001 1 298 44 44 LEU HG H 1.460 0.001 1 299 44 44 LEU CA C 57.570 0.010 1 300 44 44 LEU CB C 41.260 0.010 1 301 44 44 LEU N N 118.320 0.010 1 302 45 45 ALA H H 8.048 0.001 1 303 45 45 ALA HA H 3.894 0.001 1 304 45 45 ALA CA C 55.500 0.010 1 305 45 45 ALA CB C 17.820 0.010 1 306 45 45 ALA N N 121.670 0.010 1 307 46 46 SER H H 8.082 0.001 1 308 46 46 SER HA H 4.210 0.001 1 309 46 46 SER HB2 H 3.946 0.001 2 310 46 46 SER HB3 H 3.995 0.001 2 311 46 46 SER CA C 61.390 0.010 1 312 46 46 SER CB C 62.510 0.010 1 313 46 46 SER N N 117.010 0.010 1 314 47 47 LEU H H 7.111 0.001 1 315 47 47 LEU HA H 4.216 0.001 1 316 47 47 LEU HB2 H 1.370 0.001 1 317 47 47 LEU HB3 H 1.761 0.001 1 318 47 47 LEU HG H 1.810 0.001 1 319 47 47 LEU CA C 54.930 0.010 1 320 47 47 LEU CB C 43.120 0.010 1 321 47 47 LEU N N 119.830 0.010 1 322 48 48 LYS H H 7.762 0.001 1 323 48 48 LYS HA H 3.566 0.001 1 324 48 48 LYS HB2 H 1.920 0.001 2 325 48 48 LYS HB3 H 2.361 0.001 2 326 48 48 LYS HG2 H 1.280 0.001 2 327 48 48 LYS HG3 H 1.330 0.001 2 328 48 48 LYS HD2 H 1.729 0.001 2 329 48 48 LYS HD3 H 1.659 0.001 2 330 48 48 LYS CA C 57.000 0.010 1 331 48 48 LYS CB C 28.140 0.010 1 332 48 48 LYS N N 109.820 0.010 1 333 49 49 ILE H H 6.710 0.001 1 334 49 49 ILE HA H 3.048 0.001 1 335 49 49 ILE HB H 1.335 0.001 1 336 49 49 ILE HG12 H 1.189 0.001 2 337 49 49 ILE HG13 H 1.164 0.001 2 338 49 49 ILE CA C 58.320 0.010 1 339 49 49 ILE CB C 38.160 0.010 1 340 49 49 ILE N N 117.770 0.010 1 341 50 50 PRO HA H 4.310 0.001 1 342 50 50 PRO HB2 H 2.558 0.001 1 343 50 50 PRO HB3 H 1.922 0.001 1 344 50 50 PRO HG2 H 2.130 0.001 1 345 50 50 PRO HG3 H 2.361 0.001 1 346 50 50 PRO HD2 H 3.743 0.001 1 347 50 50 PRO HD3 H 3.409 0.001 1 348 50 50 PRO CA C 63.710 0.010 1 349 50 50 PRO CB C 32.830 0.010 1 350 51 51 GLU H H 9.060 0.001 1 351 51 51 GLU HA H 3.508 0.001 1 352 51 51 GLU HB2 H 1.980 0.001 2 353 51 51 GLU HB3 H 2.017 0.001 2 354 51 51 GLU CA C 61.220 0.010 1 355 51 51 GLU CB C 30.010 0.010 1 356 51 51 GLU N N 124.370 0.010 1 357 52 52 GLN H H 9.222 0.001 1 358 52 52 GLN HA H 4.099 0.001 1 359 52 52 GLN HB2 H 1.825 0.001 2 360 52 52 GLN HB3 H 1.656 0.001 2 361 52 52 GLN HG2 H 1.593 0.001 2 362 52 52 GLN HG3 H 1.329 0.001 2 363 52 52 GLN HE21 H 7.232 0.001 1 364 52 52 GLN HE22 H 6.868 0.001 1 365 52 52 GLN CA C 58.480 0.010 1 366 52 52 GLN CB C 27.690 0.010 1 367 52 52 GLN N N 116.220 0.010 1 368 53 53 PHE H H 7.608 0.001 1 369 53 53 PHE HA H 4.940 0.001 1 370 53 53 PHE HB2 H 3.595 0.001 1 371 53 53 PHE HB3 H 2.549 0.001 1 372 53 53 PHE HZ H 7.339 0.001 1 373 53 53 PHE CA C 57.830 0.010 1 374 53 53 PHE CB C 41.770 0.010 1 375 53 53 PHE N N 116.460 0.010 1 376 54 54 ARG H H 7.639 0.001 1 377 54 54 ARG HA H 3.746 0.001 1 378 54 54 ARG HB2 H 1.905 0.001 2 379 54 54 ARG HB3 H 1.837 0.001 2 380 54 54 ARG HE H 6.997 0.001 1 381 54 54 ARG CA C 61.640 0.010 1 382 54 54 ARG CB C 30.930 0.010 1 383 54 54 ARG N N 118.050 0.010 1 384 55 55 HIS H H 8.662 0.001 1 385 55 55 HIS HA H 4.440 0.001 1 386 55 55 HIS HD2 H 7.184 0.001 1 387 55 55 HIS CA C 61.020 0.010 1 388 55 55 HIS CB C 29.750 0.010 1 389 55 55 HIS N N 117.170 0.010 1 390 56 56 ALA H H 8.245 0.001 1 391 56 56 ALA HA H 4.121 0.001 1 392 56 56 ALA CA C 55.090 0.010 1 393 56 56 ALA CB C 18.570 0.010 1 394 56 56 ALA N N 121.750 0.010 1 395 57 57 ILE H H 7.934 0.001 1 396 57 57 ILE HA H 3.677 0.001 1 397 57 57 ILE HB H 1.942 0.001 1 398 57 57 ILE HG12 H 0.719 0.001 2 399 57 57 ILE HG13 H 2.359 0.001 2 400 57 57 ILE CA C 65.540 0.010 1 401 57 57 ILE CB C 38.420 0.010 1 402 57 57 ILE N N 117.720 0.010 1 403 58 58 TRP H H 8.760 0.001 1 404 58 58 TRP HA H 4.403 0.001 1 405 58 58 TRP HB2 H 3.451 0.001 1 406 58 58 TRP HB3 H 3.267 0.001 1 407 58 58 TRP HD1 H 7.126 0.001 1 408 58 58 TRP HE1 H 10.255 0.001 1 409 58 58 TRP HE3 H 7.440 0.001 1 410 58 58 TRP HZ2 H 7.544 0.001 1 411 58 58 TRP HZ3 H 7.236 0.001 1 412 58 58 TRP HH2 H 7.286 0.001 1 413 58 58 TRP CA C 61.360 0.010 1 414 58 58 TRP CB C 29.710 0.010 1 415 58 58 TRP N N 121.640 0.010 1 416 59 59 LYS H H 8.587 0.001 1 417 59 59 LYS HA H 3.535 0.001 1 418 59 59 LYS HB2 H 1.771 0.001 2 419 59 59 LYS HB3 H 1.843 0.001 2 420 59 59 LYS HG2 H 1.422 0.001 2 421 59 59 LYS HG3 H 1.361 0.001 2 422 59 59 LYS CA C 59.190 0.010 1 423 59 59 LYS CB C 31.720 0.010 1 424 59 59 LYS N N 117.230 0.010 1 425 60 60 GLY H H 7.867 0.001 1 426 60 60 GLY HA3 H 4.043 0.001 1 427 60 60 GLY CA C 47.830 0.010 1 428 60 60 GLY N N 105.980 0.010 1 429 61 61 ILE H H 8.625 0.001 1 430 61 61 ILE HA H 3.506 0.001 1 431 61 61 ILE HB H 2.147 0.001 1 432 61 61 ILE HG12 H 2.082 0.001 2 433 61 61 ILE HG13 H 1.017 0.001 2 434 61 61 ILE CA C 66.250 0.010 1 435 61 61 ILE CB C 37.910 0.010 1 436 61 61 ILE N N 126.620 0.010 1 437 62 62 LEU H H 8.222 0.001 1 438 62 62 LEU HA H 3.692 0.001 1 439 62 62 LEU HB2 H 1.233 0.001 1 440 62 62 LEU HB3 H 1.374 0.001 1 441 62 62 LEU HG H 0.909 0.001 1 442 62 62 LEU CA C 58.230 0.010 1 443 62 62 LEU CB C 41.030 0.010 1 444 62 62 LEU N N 121.350 0.010 1 445 63 63 ASP H H 8.486 0.001 1 446 63 63 ASP HA H 4.318 0.001 1 447 63 63 ASP HB2 H 2.625 0.001 2 448 63 63 ASP HB3 H 2.770 0.001 2 449 63 63 ASP CA C 57.060 0.010 1 450 63 63 ASP CB C 40.440 0.010 1 451 63 63 ASP N N 119.500 0.010 1 452 64 64 HIS H H 7.883 0.001 1 453 64 64 HIS HA H 4.233 0.001 1 454 64 64 HIS HB2 H 3.331 0.001 1 455 64 64 HIS HB3 H 3.086 0.001 1 456 64 64 HIS HD2 H 6.708 0.001 1 457 64 64 HIS CA C 60.130 0.010 1 458 64 64 HIS CB C 30.090 0.010 1 459 64 64 HIS N N 120.540 0.010 1 460 65 65 ARG H H 8.434 0.001 1 461 65 65 ARG HA H 3.891 0.001 1 462 65 65 ARG HB2 H 1.974 0.001 2 463 65 65 ARG HB3 H 1.877 0.001 2 464 65 65 ARG HD2 H 3.209 0.001 2 465 65 65 ARG HD3 H 3.164 0.001 2 466 65 65 ARG CA C 59.220 0.010 1 467 65 65 ARG CB C 30.800 0.010 1 468 65 65 ARG N N 118.950 0.010 1 469 66 66 GLN H H 7.918 0.001 1 470 66 66 GLN HA H 4.081 0.001 1 471 66 66 GLN HG2 H 2.358 0.001 2 472 66 66 GLN HG3 H 2.452 0.001 2 473 66 66 GLN HE21 H 7.108 0.001 1 474 66 66 GLN HE22 H 7.880 0.001 1 475 66 66 GLN CA C 57.690 0.010 1 476 66 66 GLN CB C 28.730 0.010 1 477 66 66 GLN N N 117.150 0.010 1 478 67 67 LEU H H 7.646 0.001 1 479 67 67 LEU HA H 4.116 0.001 1 480 67 67 LEU HB2 H 1.340 0.001 2 481 67 67 LEU HB3 H 1.578 0.001 2 482 67 67 LEU HG H 1.526 0.001 1 483 67 67 LEU CA C 56.450 0.010 1 484 67 67 LEU CB C 42.310 0.010 1 485 67 67 LEU N N 119.310 0.010 1 486 68 68 HIS H H 7.816 0.001 1 487 68 68 HIS HA H 4.515 0.001 1 488 68 68 HIS HB2 H 2.872 0.001 2 489 68 68 HIS HB3 H 3.154 0.001 2 490 68 68 HIS HD2 H 6.967 0.001 1 491 68 68 HIS HE1 H 8.093 0.001 1 492 68 68 HIS CA C 56.400 0.010 1 493 68 68 HIS CB C 29.700 0.010 1 494 68 68 HIS N N 116.740 0.010 1 495 69 69 GLU H H 8.037 0.001 1 496 69 69 GLU HA H 4.108 0.001 1 497 69 69 GLU HB2 H 1.999 0.001 2 498 69 69 GLU HB3 H 1.869 0.001 2 499 69 69 GLU CA C 57.210 0.010 1 500 69 69 GLU CB C 30.030 0.010 1 501 69 69 GLU N N 120.690 0.010 1 502 70 70 PHE H H 8.172 0.001 1 503 70 70 PHE HA H 4.598 0.001 1 504 70 70 PHE HB2 H 3.010 0.001 2 505 70 70 PHE HB3 H 3.173 0.001 2 506 70 70 PHE HZ H 7.235 0.001 1 507 70 70 PHE CA C 57.780 0.010 1 508 70 70 PHE CB C 39.400 0.010 1 509 70 70 PHE N N 119.710 0.010 1 510 71 71 SER H H 8.084 0.001 1 511 71 71 SER HA H 4.429 0.001 1 512 71 71 SER CA C 58.190 0.010 1 513 71 71 SER CB C 63.990 0.010 1 514 71 71 SER N N 116.450 0.010 1 515 72 72 SER H H 8.177 0.001 1 516 72 72 SER HA H 4.730 0.001 1 517 72 72 SER HB2 H 3.819 0.001 2 518 72 72 SER HB3 H 3.811 0.001 2 519 72 72 SER CA C 56.800 0.010 1 520 72 72 SER CB C 63.490 0.010 1 521 72 72 SER N N 118.480 0.010 1 522 73 73 PRO HA H 4.426 0.001 1 523 73 73 PRO HB2 H 1.988 0.001 2 524 73 73 PRO HB3 H 2.282 0.001 2 525 73 73 PRO HD2 H 3.704 0.001 2 526 73 73 PRO HD3 H 3.795 0.001 2 527 74 74 SER CA C 57.770 0.010 1 528 74 74 SER CB C 64.320 0.010 1 529 75 75 HIS H H 8.535 0.001 1 530 75 75 HIS HD2 H 7.041 0.001 1 531 75 75 HIS CA C 56.650 0.010 1 532 75 75 HIS CB C 30.120 0.010 1 533 75 75 HIS N N 124.890 0.010 1 534 76 76 LEU H H 7.898 0.001 1 535 76 76 LEU HA H 4.253 0.001 1 536 76 76 LEU HG H 1.371 0.001 1 537 76 76 LEU CA C 55.220 0.010 1 538 76 76 LEU CB C 42.450 0.010 1 539 76 76 LEU N N 122.000 0.010 1 540 77 77 LEU H H 8.021 0.001 1 541 77 77 LEU HA H 4.321 0.001 1 542 77 77 LEU HB2 H 1.624 0.001 2 543 77 77 LEU HB3 H 1.578 0.001 2 544 77 77 LEU HG H 1.586 0.001 1 545 77 77 LEU CA C 55.160 0.010 1 546 77 77 LEU CB C 42.330 0.010 1 547 77 77 LEU N N 122.240 0.010 1 548 78 78 ARG H H 8.179 0.001 1 549 78 78 ARG HA H 4.382 0.001 1 550 78 78 ARG HB2 H 1.726 0.001 2 551 78 78 ARG HB3 H 1.802 0.001 2 552 78 78 ARG CA C 55.710 0.010 1 553 78 78 ARG CB C 30.960 0.010 1 554 78 78 ARG N N 121.800 0.010 1 555 79 79 THR H H 8.219 0.001 1 556 79 79 THR HA H 4.571 0.001 1 557 79 79 THR HB H 4.131 0.001 1 558 79 79 THR CA C 59.690 0.010 1 559 79 79 THR CB C 69.810 0.010 1 560 79 79 THR N N 118.120 0.010 1 561 80 80 PRO CA C 63.250 0.010 1 562 80 80 PRO CB C 32.490 0.010 1 563 81 81 SER H H 8.438 0.001 1 564 81 81 SER HA H 4.460 0.001 1 565 81 81 SER CA C 58.570 0.010 1 566 81 81 SER CB C 63.910 0.010 1 567 81 81 SER N N 116.460 0.010 1 568 82 82 SER H H 7.967 0.001 1 569 82 82 SER HA H 4.272 0.001 1 570 82 82 SER CA C 59.930 0.010 1 571 82 82 SER CB C 64.750 0.010 1 572 82 82 SER N N 123.020 0.010 1 stop_ save_