data_17913 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The third SH3 domain of R85FL with ataxin-7 PRR ; _BMRB_accession_number 17913 _BMRB_flat_file_name bmr17913.str _Entry_type original _Submission_date 2011-09-02 _Accession_date 2011-09-02 _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 Jiang Ya-Jun . . 2 Hu Hong-Yu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 259 "13C chemical shifts" 186 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-09-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17912 'third SH3 domain of R85FL' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for recognition of the third SH3 domain of full-length R85 (R85FL)/ponsin by ataxin-7.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23892081 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jiang Ya-Jun . . 2 Zhou Chen-Jie . . 3 Zhou Zi-Ren . . 4 Wu Meng . . 5 Hu Hong-Yu . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 587 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2905 _Page_last 2911 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SH3C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SH3C $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3C _Molecular_mass 7468.242 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; QTSQDLFSYQALYSYIPQND DELELRDGDIVDVMEKCDDG WFVGTSRRTKQFGTFPGNYV KPLY ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 THR 3 SER 4 GLN 5 ASP 6 LEU 7 PHE 8 SER 9 TYR 10 GLN 11 ALA 12 LEU 13 TYR 14 SER 15 TYR 16 ILE 17 PRO 18 GLN 19 ASN 20 ASP 21 ASP 22 GLU 23 LEU 24 GLU 25 LEU 26 ARG 27 ASP 28 GLY 29 ASP 30 ILE 31 VAL 32 ASP 33 VAL 34 MET 35 GLU 36 LYS 37 CYS 38 ASP 39 ASP 40 GLY 41 TRP 42 PHE 43 VAL 44 GLY 45 THR 46 SER 47 ARG 48 ARG 49 THR 50 LYS 51 GLN 52 PHE 53 GLY 54 THR 55 PHE 56 PRO 57 GLY 58 ASN 59 TYR 60 VAL 61 LYS 62 PRO 63 LEU 64 TYR 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 BMRB 17912 "third SH3 domain of R85FL" 100.00 65 100.00 100.00 6.23e-39 PDB 2LJ0 "The Third Sh3 Domain Of R85fl" 100.00 65 100.00 100.00 6.23e-39 PDB 2LJ1 "The Third Sh3 Domain Of R85fl With Ataxin-7 Prr" 98.44 64 100.00 100.00 4.21e-38 DBJ BAA92534 "KIAA1296 protein [Homo sapiens]" 100.00 815 100.00 100.00 5.93e-37 DBJ BAG58006 "unnamed protein product [Homo sapiens]" 100.00 428 100.00 100.00 5.37e-37 DBJ BAG62137 "unnamed protein product [Homo sapiens]" 100.00 749 100.00 100.00 7.10e-37 DBJ BAG65026 "unnamed protein product [Homo sapiens]" 100.00 496 100.00 100.00 5.69e-37 DBJ BAG72789 "sorbin and SH3 domain containing 1 [synthetic construct]" 100.00 781 100.00 100.00 6.67e-37 EMBL CAB55947 "hypothetical protein [Homo sapiens]" 100.00 816 100.00 100.00 8.41e-37 EMBL CAD34588 "c-Cbl associated protein [Homo sapiens]" 100.00 846 100.00 100.00 1.02e-36 EMBL CAE45892 "hypothetical protein [Homo sapiens]" 100.00 548 100.00 100.00 7.40e-37 EMBL CAH89601 "hypothetical protein [Pongo abelii]" 100.00 816 98.44 100.00 2.13e-36 EMBL CAH90184 "hypothetical protein [Pongo abelii]" 100.00 749 98.44 100.00 1.86e-36 GB AAD27647 "SH3P12 protein [Homo sapiens]" 100.00 684 100.00 100.00 5.40e-37 GB AAF22175 "c-Cbl-associated protein SH3P12 [Homo sapiens]" 100.00 1004 100.00 100.00 1.49e-36 GB AAI52464 "Sorbin and SH3 domain containing 1 [Homo sapiens]" 100.00 781 100.00 100.00 6.67e-37 GB AAI60134 "Sorbin and SH3 domain containing 1 [synthetic construct]" 100.00 1292 100.00 100.00 1.20e-35 GB AAK37563 "sorbin and SH3 domain containing 1 [Homo sapiens]" 100.00 1292 100.00 100.00 1.20e-35 REF NP_001030126 "sorbin and SH3 domain-containing protein 1 isoform 3 [Homo sapiens]" 100.00 1292 100.00 100.00 1.20e-35 REF NP_001030127 "sorbin and SH3 domain-containing protein 1 isoform 4 [Homo sapiens]" 100.00 1151 100.00 100.00 1.65e-36 REF NP_001030128 "sorbin and SH3 domain-containing protein 1 isoform 5 [Homo sapiens]" 100.00 905 100.00 100.00 1.16e-36 REF NP_001030129 "sorbin and SH3 domain-containing protein 1 isoform 7 [Homo sapiens]" 100.00 740 100.00 100.00 7.22e-37 REF NP_001068637 "sorbin and SH3 domain-containing protein 1 [Bos taurus]" 100.00 750 98.44 100.00 1.54e-36 SP Q9BX66 "RecName: Full=Sorbin and SH3 domain-containing protein 1; AltName: Full=Ponsin; AltName: Full=SH3 domain protein 5; AltName: Fu" 100.00 1292 100.00 100.00 1.15e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pET-22b 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 'sodium phosphate' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 SH3C _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 1 GLN H H 8.635 0.002 1 2 1 1 GLN HA H 4.404 0.001 1 3 1 1 GLN HB3 H 2.091 0.002 2 4 1 1 GLN HG3 H 2.324 0.005 2 5 1 1 GLN CA C 56.190 0.086 1 6 1 1 GLN CB C 29.302 0.005 1 7 1 1 GLN CG C 33.860 0.000 1 8 1 1 GLN N N 122.327 0.000 1 9 2 2 THR H H 8.268 0.013 1 10 2 2 THR HA H 4.359 0.007 1 11 2 2 THR HB H 4.218 0.004 1 12 2 2 THR HG2 H 1.158 0.009 1 13 2 2 THR CA C 61.918 0.124 1 14 2 2 THR CB C 70.007 0.168 1 15 2 2 THR CG2 C 21.605 0.010 1 16 2 2 THR N N 115.123 0.043 1 17 3 3 SER H H 8.329 0.007 1 18 3 3 SER HA H 4.393 0.006 1 19 3 3 SER HB3 H 3.831 0.008 2 20 3 3 SER CA C 58.538 0.128 1 21 3 3 SER CB C 63.865 0.007 1 22 3 3 SER N N 117.860 0.045 1 23 4 4 GLN H H 8.359 0.005 1 24 4 4 GLN HA H 4.287 0.007 1 25 4 4 GLN HB3 H 2.037 0.006 2 26 4 4 GLN HG3 H 2.278 0.004 2 27 4 4 GLN CA C 55.929 0.095 1 28 4 4 GLN CB C 29.431 0.123 1 29 4 4 GLN CG C 33.812 0.021 1 30 4 4 GLN N N 121.904 0.031 1 31 5 5 ASP H H 8.222 0.009 1 32 5 5 ASP HA H 4.515 0.005 1 33 5 5 ASP HB3 H 2.500 0.007 2 34 5 5 ASP CA C 54.622 0.118 1 35 5 5 ASP CB C 41.180 0.024 1 36 5 5 ASP N N 121.274 0.032 1 37 6 6 LEU H H 7.787 0.006 1 38 6 6 LEU HA H 4.256 0.007 1 39 6 6 LEU HB3 H 1.377 0.006 2 40 6 6 LEU HG H 1.367 0.004 1 41 6 6 LEU HD1 H 0.721 0.009 2 42 6 6 LEU HD2 H 0.649 0.005 2 43 6 6 LEU CA C 55.057 0.105 1 44 6 6 LEU CB C 42.710 0.052 1 45 6 6 LEU CG C 26.783 0.118 1 46 6 6 LEU CD1 C 24.920 0.029 2 47 6 6 LEU CD2 C 23.618 0.101 2 48 6 6 LEU N N 121.060 0.031 1 49 7 7 PHE H H 8.240 0.010 1 50 7 7 PHE HA H 4.852 0.009 1 51 7 7 PHE HB3 H 3.401 0.009 2 52 7 7 PHE HD2 H 7.172 0.012 3 53 7 7 PHE CA C 56.964 0.165 1 54 7 7 PHE CB C 40.497 0.047 1 55 7 7 PHE N N 119.312 0.051 1 56 8 8 SER H H 8.201 0.008 1 57 8 8 SER HA H 5.341 0.009 1 58 8 8 SER HB3 H 3.793 0.010 2 59 8 8 SER CA C 58.530 0.094 1 60 8 8 SER CB C 64.615 0.152 1 61 8 8 SER N N 117.645 0.035 1 62 9 9 TYR H H 9.312 0.008 1 63 9 9 TYR HA H 5.071 0.007 1 64 9 9 TYR HB3 H 2.778 0.007 2 65 9 9 TYR HD2 H 6.936 0.012 3 66 9 9 TYR CA C 56.623 0.084 1 67 9 9 TYR CB C 42.716 0.071 1 68 9 9 TYR N N 123.973 0.027 1 69 10 10 GLN H H 9.448 0.012 1 70 10 10 GLN HA H 5.449 0.009 1 71 10 10 GLN HB3 H 1.986 0.006 2 72 10 10 GLN HG3 H 1.999 0.010 2 73 10 10 GLN CA C 53.206 0.118 1 74 10 10 GLN CB C 32.834 0.064 1 75 10 10 GLN CG C 33.520 0.065 1 76 10 10 GLN N N 119.777 0.020 1 77 11 11 ALA H H 9.603 0.006 1 78 11 11 ALA HA H 4.674 0.005 1 79 11 11 ALA HB H 1.462 0.005 1 80 11 11 ALA CA C 52.798 0.114 1 81 11 11 ALA CB C 19.060 0.045 1 82 11 11 ALA N N 128.040 0.069 1 83 12 12 LEU H H 9.231 0.008 1 84 12 12 LEU HA H 3.959 0.008 1 85 12 12 LEU HB3 H 0.779 0.007 2 86 12 12 LEU HG H 1.255 0.007 1 87 12 12 LEU HD1 H 0.613 0.010 2 88 12 12 LEU HD2 H 0.608 0.005 2 89 12 12 LEU CA C 55.132 0.122 1 90 12 12 LEU CB C 43.791 0.101 1 91 12 12 LEU CG C 26.848 0.054 1 92 12 12 LEU CD1 C 25.489 0.069 2 93 12 12 LEU CD2 C 22.706 0.154 2 94 12 12 LEU N N 126.475 0.050 1 95 13 13 TYR H H 7.013 0.009 1 96 13 13 TYR HA H 4.753 0.007 1 97 13 13 TYR HB3 H 3.162 0.006 2 98 13 13 TYR HD1 H 6.594 0.009 3 99 13 13 TYR CA C 53.592 0.014 1 100 13 13 TYR CB C 42.569 0.061 1 101 13 13 TYR N N 112.484 0.063 1 102 14 14 SER H H 8.308 0.008 1 103 14 14 SER HA H 4.397 0.007 1 104 14 14 SER HB3 H 3.912 0.018 2 105 14 14 SER CA C 58.401 0.131 1 106 14 14 SER CB C 64.028 0.182 1 107 14 14 SER N N 113.568 0.029 1 108 15 15 TYR H H 8.962 0.006 1 109 15 15 TYR HA H 4.694 0.008 1 110 15 15 TYR HB3 H 2.930 0.006 2 111 15 15 TYR HD2 H 7.012 0.010 3 112 15 15 TYR CA C 59.127 0.030 1 113 15 15 TYR CB C 42.084 0.064 1 114 15 15 TYR N N 122.458 0.035 1 115 16 16 ILE H H 7.426 0.007 1 116 16 16 ILE HA H 4.333 0.007 1 117 16 16 ILE HB H 1.534 0.008 1 118 16 16 ILE HG13 H 1.367 0.006 2 119 16 16 ILE HG2 H 0.752 0.004 1 120 16 16 ILE HD1 H 0.736 0.005 1 121 16 16 ILE CA C 56.360 0.147 1 122 16 16 ILE CB C 37.998 0.063 1 123 16 16 ILE CG1 C 27.228 0.087 1 124 16 16 ILE CG2 C 16.614 0.088 1 125 16 16 ILE CD1 C 11.525 0.061 1 126 16 16 ILE N N 129.002 0.049 1 127 17 17 PRO HA H 4.375 0.009 1 128 17 17 PRO HB2 H 2.389 0.005 2 129 17 17 PRO HB3 H 1.940 0.006 2 130 17 17 PRO HG3 H 2.129 0.005 2 131 17 17 PRO HD3 H 3.813 0.008 2 132 17 17 PRO CA C 63.614 0.127 1 133 17 17 PRO CB C 34.016 0.037 1 134 17 17 PRO CG C 27.805 0.099 1 135 17 17 PRO CD C 51.014 0.027 1 136 18 18 GLN H H 9.032 0.009 1 137 18 18 GLN HA H 4.326 0.005 1 138 18 18 GLN HB3 H 2.271 0.004 2 139 18 18 GLN HG3 H 2.535 0.012 2 140 18 18 GLN CA C 54.774 0.047 1 141 18 18 GLN CB C 30.867 0.087 1 142 18 18 GLN CG C 34.111 0.019 1 143 18 18 GLN N N 120.610 0.024 1 144 19 19 ASN H H 7.278 0.008 1 145 19 19 ASN HA H 4.877 0.004 1 146 19 19 ASN HB3 H 2.676 0.006 2 147 19 19 ASN CA C 52.046 0.102 1 148 19 19 ASN CB C 44.116 0.057 1 149 19 19 ASN N N 114.130 0.038 1 150 20 20 ASP H H 8.844 0.008 1 151 20 20 ASP HA H 4.409 0.009 1 152 20 20 ASP HB3 H 2.732 0.004 2 153 20 20 ASP CA C 56.761 0.193 1 154 20 20 ASP CB C 40.427 0.041 1 155 20 20 ASP N N 119.849 0.026 1 156 21 21 ASP H H 8.259 0.009 1 157 21 21 ASP HA H 4.716 0.006 1 158 21 21 ASP HB3 H 3.072 0.005 2 159 21 21 ASP CA C 52.903 0.006 1 160 21 21 ASP CB C 39.519 0.050 1 161 21 21 ASP N N 116.249 0.045 1 162 22 22 GLU H H 7.540 0.008 1 163 22 22 GLU HA H 5.306 0.007 1 164 22 22 GLU HB3 H 2.482 0.005 2 165 22 22 GLU HG3 H 2.374 0.011 2 166 22 22 GLU CA C 54.842 0.090 1 167 22 22 GLU CB C 31.813 0.137 1 168 22 22 GLU CG C 37.357 0.061 1 169 22 22 GLU N N 119.836 0.019 1 170 23 23 LEU H H 8.710 0.007 1 171 23 23 LEU HA H 4.351 0.007 1 172 23 23 LEU HB3 H 1.623 0.005 2 173 23 23 LEU HG H 1.343 0.008 1 174 23 23 LEU HD1 H 0.694 0.006 2 175 23 23 LEU HD2 H 0.493 0.007 2 176 23 23 LEU CA C 53.197 0.119 1 177 23 23 LEU CB C 45.612 0.083 1 178 23 23 LEU CG C 26.272 0.000 1 179 23 23 LEU CD1 C 24.941 0.143 2 180 23 23 LEU CD2 C 25.666 0.089 2 181 23 23 LEU N N 124.087 0.027 1 182 24 24 GLU H H 8.042 0.009 1 183 24 24 GLU HA H 4.564 0.006 1 184 24 24 GLU HB3 H 1.946 0.008 2 185 24 24 GLU HG3 H 2.553 0.010 2 186 24 24 GLU CA C 56.198 0.118 1 187 24 24 GLU CB C 29.835 0.071 1 188 24 24 GLU CG C 36.272 0.069 1 189 24 24 GLU N N 122.201 0.059 1 190 25 25 LEU H H 8.733 0.009 1 191 25 25 LEU HA H 4.611 0.012 1 192 25 25 LEU HB3 H 1.931 0.007 2 193 25 25 LEU HG H 1.660 0.006 1 194 25 25 LEU HD1 H 0.587 0.007 2 195 25 25 LEU HD2 H 0.276 0.004 2 196 25 25 LEU CA C 53.546 0.091 1 197 25 25 LEU CB C 45.114 0.083 1 198 25 25 LEU CG C 26.119 0.053 1 199 25 25 LEU CD1 C 25.209 0.124 2 200 25 25 LEU CD2 C 22.954 0.048 2 201 25 25 LEU N N 125.205 0.054 1 202 26 26 ARG H H 8.597 0.010 1 203 26 26 ARG HA H 4.725 0.005 1 204 26 26 ARG HB3 H 1.752 0.007 2 205 26 26 ARG HG3 H 1.639 0.005 2 206 26 26 ARG HD3 H 3.119 0.005 2 207 26 26 ARG CA C 54.196 0.026 1 208 26 26 ARG CB C 32.565 0.101 1 209 26 26 ARG CG C 26.917 0.030 1 210 26 26 ARG CD C 43.676 0.057 1 211 26 26 ARG N N 124.847 0.035 1 212 27 27 ASP H H 8.136 0.008 1 213 27 27 ASP HA H 3.429 0.004 1 214 27 27 ASP HB3 H 2.334 0.008 2 215 27 27 ASP CA C 56.050 0.131 1 216 27 27 ASP CB C 40.214 0.060 1 217 27 27 ASP N N 121.325 0.042 1 218 28 28 GLY H H 8.505 0.008 1 219 28 28 GLY HA3 H 4.415 0.006 2 220 28 28 GLY CA C 44.889 0.033 1 221 28 28 GLY N N 113.421 0.052 1 222 29 29 ASP H H 8.441 0.009 1 223 29 29 ASP HA H 4.456 0.008 1 224 29 29 ASP HB3 H 2.612 0.017 2 225 29 29 ASP CA C 55.528 0.104 1 226 29 29 ASP CB C 41.558 0.072 1 227 29 29 ASP N N 122.317 0.028 1 228 30 30 ILE H H 8.577 0.011 1 229 30 30 ILE HA H 5.001 0.006 1 230 30 30 ILE HB H 1.676 0.006 1 231 30 30 ILE HG13 H 1.717 0.007 2 232 30 30 ILE HG2 H 0.842 0.011 1 233 30 30 ILE HD1 H 0.807 0.005 1 234 30 30 ILE CA C 59.890 0.102 1 235 30 30 ILE CB C 38.220 0.043 1 236 30 30 ILE CG1 C 27.961 0.102 1 237 30 30 ILE CG2 C 17.036 0.122 1 238 30 30 ILE CD1 C 12.206 0.100 1 239 30 30 ILE N N 121.394 0.067 1 240 31 31 VAL H H 9.248 0.009 1 241 31 31 VAL HA H 4.874 0.006 1 242 31 31 VAL HB H 1.535 0.003 1 243 31 31 VAL HG1 H 0.462 0.008 2 244 31 31 VAL CA C 58.941 0.103 1 245 31 31 VAL CB C 35.084 0.096 1 246 31 31 VAL CG1 C 20.827 0.161 2 247 31 31 VAL CG2 C 20.352 0.076 2 248 31 31 VAL N N 124.770 0.043 1 249 32 32 ASP H H 8.595 0.010 1 250 32 32 ASP HA H 5.369 0.008 1 251 32 32 ASP HB3 H 2.536 0.009 2 252 32 32 ASP CA C 54.018 0.108 1 253 32 32 ASP CB C 42.325 0.038 1 254 32 32 ASP N N 124.983 0.076 1 255 33 33 VAL H H 9.377 0.009 1 256 33 33 VAL HA H 4.155 0.005 1 257 33 33 VAL HB H 2.230 0.009 1 258 33 33 VAL HG1 H 0.892 0.005 2 259 33 33 VAL HG2 H 0.545 0.009 2 260 33 33 VAL CA C 64.228 0.171 1 261 33 33 VAL CB C 33.262 0.061 1 262 33 33 VAL CG1 C 24.918 0.051 2 263 33 33 VAL CG2 C 21.045 0.039 2 264 33 33 VAL N N 127.010 0.067 1 265 34 34 MET H H 9.404 0.011 1 266 34 34 MET HA H 4.646 0.012 1 267 34 34 MET HB3 H 2.097 0.007 2 268 34 34 MET HG3 H 2.615 0.006 2 269 34 34 MET CA C 56.039 0.134 1 270 34 34 MET CB C 35.364 0.143 1 271 34 34 MET CG C 32.068 0.038 1 272 34 34 MET N N 126.236 0.073 1 273 35 35 GLU H H 7.699 0.007 1 274 35 35 GLU HA H 4.474 0.012 1 275 35 35 GLU HB3 H 1.842 0.011 2 276 35 35 GLU HG3 H 2.088 0.004 2 277 35 35 GLU CA C 55.556 0.117 1 278 35 35 GLU CB C 33.470 0.032 1 279 35 35 GLU CG C 35.759 0.083 1 280 35 35 GLU N N 118.007 0.035 1 281 36 36 LYS H H 8.586 0.007 1 282 36 36 LYS HA H 4.361 0.009 1 283 36 36 LYS HB3 H 1.468 0.005 2 284 36 36 LYS HG3 H 0.683 0.007 2 285 36 36 LYS HD3 H 1.194 0.003 2 286 36 36 LYS HE3 H 2.433 0.004 2 287 36 36 LYS CA C 55.577 0.127 1 288 36 36 LYS CB C 32.981 0.073 1 289 36 36 LYS CG C 23.555 0.062 1 290 36 36 LYS CD C 29.346 0.017 1 291 36 36 LYS CE C 41.703 0.030 1 292 36 36 LYS N N 124.151 0.040 1 293 37 37 CYS H H 8.689 0.008 1 294 37 37 CYS HA H 4.592 0.007 1 295 37 37 CYS HB3 H 3.504 0.008 2 296 37 37 CYS CA C 58.377 0.090 1 297 37 37 CYS CB C 29.217 0.117 1 298 37 37 CYS N N 122.385 0.043 1 299 38 38 ASP H H 9.056 0.009 1 300 38 38 ASP HA H 4.355 0.009 1 301 38 38 ASP HB3 H 2.698 0.009 2 302 38 38 ASP CA C 56.755 0.073 1 303 38 38 ASP CB C 40.300 0.047 1 304 38 38 ASP N N 123.591 0.032 1 305 39 39 ASP H H 7.885 0.008 1 306 39 39 ASP HA H 4.472 0.006 1 307 39 39 ASP HB3 H 3.421 0.005 2 308 39 39 ASP CA C 53.216 0.112 1 309 39 39 ASP CB C 40.130 0.061 1 310 39 39 ASP N N 117.190 0.010 1 311 40 40 GLY H H 8.032 0.007 1 312 40 40 GLY HA3 H 4.243 0.006 2 313 40 40 GLY CA C 44.975 0.052 1 314 40 40 GLY N N 105.575 0.059 1 315 41 41 TRP H H 8.319 0.006 1 316 41 41 TRP HA H 4.057 0.006 1 317 41 41 TRP HB3 H 3.208 0.004 2 318 41 41 TRP HD1 H 7.458 0.007 1 319 41 41 TRP CA C 58.452 0.132 1 320 41 41 TRP CB C 27.230 0.103 1 321 41 41 TRP N N 123.669 0.050 1 322 42 42 PHE H H 8.567 0.007 1 323 42 42 PHE HA H 5.342 0.006 1 324 42 42 PHE HB3 H 2.594 0.007 2 325 42 42 PHE HD1 H 6.634 0.013 3 326 42 42 PHE CA C 51.448 0.075 1 327 42 42 PHE CB C 40.630 0.055 1 328 42 42 PHE N N 120.474 0.057 1 329 43 43 VAL H H 8.915 0.007 1 330 43 43 VAL HA H 4.623 0.007 1 331 43 43 VAL HB H 1.833 0.004 1 332 43 43 VAL HG1 H 0.688 0.007 2 333 43 43 VAL HG2 H 0.737 0.011 2 334 43 43 VAL CA C 61.175 0.180 1 335 43 43 VAL CB C 34.518 0.122 1 336 43 43 VAL CG1 C 22.633 0.044 2 337 43 43 VAL CG2 C 20.659 0.100 2 338 43 43 VAL N N 121.847 0.042 1 339 44 44 GLY H H 8.897 0.008 1 340 44 44 GLY HA3 H 4.530 0.008 . 341 44 44 GLY CA C 46.888 0.045 1 342 44 44 GLY N N 113.784 0.039 1 343 45 45 THR H H 8.424 0.008 1 344 45 45 THR HA H 5.506 0.009 1 345 45 45 THR HB H 3.970 0.008 1 346 45 45 THR HG2 H 1.085 0.003 1 347 45 45 THR CA C 60.396 0.108 1 348 45 45 THR CB C 71.151 0.135 1 349 45 45 THR CG2 C 21.366 0.027 1 350 45 45 THR N N 112.652 0.038 1 351 46 46 SER H H 8.540 0.016 1 352 46 46 SER HA H 4.496 0.009 1 353 46 46 SER HB3 H 4.075 0.006 2 354 46 46 SER CA C 57.007 0.012 1 355 46 46 SER CB C 63.816 0.121 1 356 46 46 SER N N 119.945 0.033 1 357 47 47 ARG H H 9.019 0.004 1 358 47 47 ARG HA H 4.217 0.005 1 359 47 47 ARG HB3 H 1.845 0.008 2 360 47 47 ARG HG3 H 1.644 0.008 2 361 47 47 ARG HD3 H 3.149 0.003 2 362 47 47 ARG CA C 59.482 0.155 1 363 47 47 ARG CB C 29.995 0.109 1 364 47 47 ARG CG C 28.280 0.031 1 365 47 47 ARG CD C 43.774 0.113 1 366 47 47 ARG N N 128.825 0.059 1 367 48 48 ARG H H 8.498 0.008 1 368 48 48 ARG HA H 4.216 0.005 1 369 48 48 ARG HB3 H 1.798 0.010 2 370 48 48 ARG HG3 H 1.436 0.015 2 371 48 48 ARG HD3 H 3.386 0.005 2 372 48 48 ARG CA C 59.206 0.075 1 373 48 48 ARG CB C 30.978 0.156 1 374 48 48 ARG CG C 26.888 0.000 1 375 48 48 ARG CD C 42.050 0.081 1 376 48 48 ARG N N 118.813 0.029 1 377 49 49 THR H H 7.720 0.007 1 378 49 49 THR HA H 4.320 0.008 1 379 49 49 THR HB H 4.435 0.008 1 380 49 49 THR HG2 H 1.151 0.007 1 381 49 49 THR CA C 61.456 0.131 1 382 49 49 THR CB C 70.527 0.101 1 383 49 49 THR CG2 C 21.472 0.035 1 384 49 49 THR N N 105.015 0.090 1 385 50 50 LYS H H 7.977 0.008 1 386 50 50 LYS HA H 4.045 0.009 1 387 50 50 LYS HB3 H 2.193 0.010 2 388 50 50 LYS HG3 H 1.379 0.009 2 389 50 50 LYS HD3 H 1.633 0.007 2 390 50 50 LYS HE3 H 3.006 0.004 2 391 50 50 LYS CA C 57.858 0.125 1 392 50 50 LYS CB C 29.040 0.090 1 393 50 50 LYS CG C 25.283 0.102 1 394 50 50 LYS CD C 28.706 0.014 1 395 50 50 LYS CE C 42.343 0.019 1 396 50 50 LYS N N 115.674 0.027 1 397 51 51 GLN H H 7.672 0.005 1 398 51 51 GLN HA H 4.402 0.006 1 399 51 51 GLN HB3 H 2.125 0.004 2 400 51 51 GLN HG3 H 2.396 0.009 2 401 51 51 GLN CA C 55.577 0.032 1 402 51 51 GLN CB C 29.802 0.005 1 403 51 51 GLN CG C 34.072 0.032 1 404 51 51 GLN N N 118.027 0.034 1 405 52 52 PHE H H 8.506 0.006 1 406 52 52 PHE HA H 5.577 0.013 1 407 52 52 PHE HB3 H 3.056 0.010 2 408 52 52 PHE HD1 H 7.197 0.001 3 409 52 52 PHE CA C 55.515 0.121 1 410 52 52 PHE CB C 42.919 0.026 1 411 52 52 PHE N N 122.149 0.040 1 412 53 53 GLY H H 8.493 0.009 1 413 53 53 GLY HA3 H 3.903 0.015 . 414 53 53 GLY CA C 45.554 0.039 1 415 53 53 GLY N N 113.270 0.059 1 416 54 54 THR H H 8.530 0.007 1 417 54 54 THR HA H 6.034 0.007 1 418 54 54 THR HB H 3.937 0.011 1 419 54 54 THR HG2 H 1.096 0.003 1 420 54 54 THR CA C 57.841 0.055 1 421 54 54 THR CB C 71.605 0.172 1 422 54 54 THR CG2 C 19.543 0.063 1 423 54 54 THR N N 113.615 0.035 1 424 55 55 PHE H H 8.339 0.009 1 425 55 55 PHE HA H 4.850 0.007 1 426 55 55 PHE HB3 H 3.124 0.005 2 427 55 55 PHE HD1 H 6.709 0.011 3 428 55 55 PHE CA C 55.052 0.127 1 429 55 55 PHE CB C 37.218 0.063 1 430 55 55 PHE N N 123.708 0.032 1 431 56 56 PRO HA H 2.269 0.004 1 432 56 56 PRO HB2 H 1.443 0.005 2 433 56 56 PRO HB3 H 0.634 0.008 2 434 56 56 PRO HG3 H 0.313 0.004 2 435 56 56 PRO HD3 H 2.061 0.005 2 436 56 56 PRO CA C 61.844 0.138 1 437 56 56 PRO CB C 31.045 0.065 1 438 56 56 PRO CG C 26.832 0.058 1 439 56 56 PRO CD C 48.490 0.051 1 440 57 57 GLY H H 7.808 0.005 1 441 57 57 GLY HA3 H 2.231 0.020 2 442 57 57 GLY CA C 44.596 0.065 1 443 57 57 GLY N N 112.583 0.064 1 444 58 58 ASN H H 7.962 0.004 1 445 58 58 ASN HA H 4.623 0.006 1 446 58 58 ASN HB3 H 3.015 0.009 2 447 58 58 ASN CA C 52.873 0.141 1 448 58 58 ASN CB C 35.033 0.048 1 449 58 58 ASN N N 112.820 0.040 1 450 59 59 TYR H H 7.649 0.005 1 451 59 59 TYR HA H 4.656 0.008 1 452 59 59 TYR HB3 H 3.234 0.005 2 453 59 59 TYR HD1 H 6.977 0.005 3 454 59 59 TYR CA C 58.197 0.107 1 455 59 59 TYR CB C 37.501 0.033 1 456 59 59 TYR N N 119.700 0.027 1 457 60 60 VAL H H 7.300 0.004 1 458 60 60 VAL HA H 5.454 0.006 1 459 60 60 VAL HB H 2.164 0.007 1 460 60 60 VAL HG1 H 0.896 0.005 2 461 60 60 VAL HG2 H 0.622 0.006 2 462 60 60 VAL CA C 58.191 0.092 1 463 60 60 VAL CB C 36.682 0.069 1 464 60 60 VAL CG1 C 20.694 0.058 2 465 60 60 VAL CG2 C 21.133 0.066 2 466 60 60 VAL N N 108.984 0.033 1 467 61 61 LYS H H 8.995 0.008 1 468 61 61 LYS HA H 5.247 0.006 1 469 61 61 LYS HB3 H 1.880 0.004 2 470 61 61 LYS HG3 H 1.375 0.008 2 471 61 61 LYS HD3 H 1.610 0.006 2 472 61 61 LYS HE3 H 2.814 0.004 2 473 61 61 LYS CA C 52.652 0.130 1 474 61 61 LYS CB C 34.744 0.059 1 475 61 61 LYS CG C 23.519 0.018 1 476 61 61 LYS CD C 29.639 0.103 1 477 61 61 LYS CE C 42.332 0.137 1 478 61 61 LYS N N 118.836 0.032 1 479 62 62 PRO HA H 3.516 0.007 1 480 62 62 PRO HB2 H 1.669 0.007 2 481 62 62 PRO HB3 H 1.345 0.004 2 482 62 62 PRO HG3 H 2.007 0.004 2 483 62 62 PRO HD3 H 3.880 0.009 2 484 62 62 PRO CA C 62.930 0.063 1 485 62 62 PRO CB C 31.833 0.090 1 486 62 62 PRO CG C 27.403 0.087 1 487 62 62 PRO CD C 50.608 0.023 1 488 63 63 LEU H H 7.933 0.009 1 489 63 63 LEU HA H 4.194 0.008 1 490 63 63 LEU HB3 H 1.245 0.014 2 491 63 63 LEU HG H 1.200 0.008 1 492 63 63 LEU HD1 H 0.795 0.008 2 493 63 63 LEU HD2 H 0.742 0.010 2 494 63 63 LEU CA C 54.689 0.054 1 495 63 63 LEU CB C 42.768 0.043 1 496 63 63 LEU CG C 26.870 0.000 1 497 63 63 LEU CD1 C 24.635 0.156 2 498 63 63 LEU CD2 C 24.128 0.050 2 499 63 63 LEU N N 122.539 0.063 1 500 64 64 TYR H H 8.010 0.014 1 501 64 64 TYR HA H 4.488 0.006 1 502 64 64 TYR HB3 H 2.900 0.014 2 503 64 64 TYR HD1 H 6.977 0.003 3 504 64 64 TYR CA C 57.263 0.120 1 505 64 64 TYR CB C 38.535 0.046 1 506 64 64 TYR N N 120.151 0.029 1 stop_ save_