data_25354 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SH3 domain from yeast Abp1p ; _BMRB_accession_number 25354 _BMRB_flat_file_name bmr25354.str _Entry_type original _Submission_date 2014-11-20 _Accession_date 2014-11-20 _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 Lundstrom Patrik . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 265 "13C chemical shifts" 215 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-19 update BMRB 'update entry citation' 2014-12-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25355 'EphB2 kinase domain' 25356 'TPMT *1 16-245' stop_ _Original_release_date 2015-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Fast and accurate resonance assignment of small-to-large proteins by combining automated and manual approaches ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25569628 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Niklasson Markus . . 2 Ahlner Alexandra . . 3 Andresen Cecilia . . 4 Marsh Joseph A. . 5 Lundstrom Patrik . . stop_ _Journal_abbreviation 'PLOS Comput. Biol.' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1004022 _Page_last e1004022 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Abp1p SH3 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Abp1p SH3 domain' $Abp1p_SH3 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_Abp1p_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Abp1p_SH3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; GAMAPWATAEYDYDAAEDNE LTFVENDKIINIEFVDDDWW LGELEKDGSKGLFPSNYVSL GN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 GLY 2 5 ALA 3 6 MET 4 7 ALA 5 8 PRO 6 9 TRP 7 10 ALA 8 11 THR 9 12 ALA 10 13 GLU 11 14 TYR 12 15 ASP 13 16 TYR 14 17 ASP 15 18 ALA 16 19 ALA 17 20 GLU 18 21 ASP 19 22 ASN 20 23 GLU 21 24 LEU 22 25 THR 23 26 PHE 24 27 VAL 25 28 GLU 26 29 ASN 27 30 ASP 28 31 LYS 29 32 ILE 30 33 ILE 31 34 ASN 32 35 ILE 33 36 GLU 34 37 PHE 35 38 VAL 36 39 ASP 37 40 ASP 38 41 ASP 39 42 TRP 40 43 TRP 41 44 LEU 42 45 GLY 43 46 GLU 44 47 LEU 45 48 GLU 46 49 LYS 47 50 ASP 48 51 GLY 49 52 SER 50 53 LYS 51 54 GLY 52 55 LEU 53 56 PHE 54 57 PRO 55 58 SER 56 59 ASN 57 60 TYR 58 61 VAL 59 62 SER 60 63 LEU 61 64 GLY 62 65 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 16843 Abp1p 100.00 62 100.00 100.00 2.56e-35 BMRB 18054 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18055 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18056 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18057 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18058 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18059 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18060 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18061 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18062 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18063 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18064 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18065 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18066 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18067 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18068 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18069 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18070 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18071 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18072 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18073 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18074 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18075 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18076 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18077 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 18078 AbpSH3 95.16 59 100.00 100.00 6.05e-33 BMRB 26519 Abp1p 95.16 59 100.00 100.00 6.05e-33 PDB 1JO8 "Structural Analysis Of The Yeast Actin Binding Protein Abp1 Sh3 Domain" 93.55 58 100.00 100.00 3.18e-32 PDB 2K3B "Seeing The Invisible: Structures Of Excited Protein States By Relaxation Dispersion Nmr" 100.00 62 100.00 100.00 2.56e-35 PDB 2RPN "A Crucial Role For High Intrinsic Specificity In The Function Of Yeast Sh3 Domains" 95.16 59 100.00 100.00 6.05e-33 DBJ GAA21988 "K7_Abp1p [Saccharomyces cerevisiae Kyokai no. 7]" 93.55 592 100.00 100.00 5.01e-32 EMBL CAA36075 "unnamed protein product [Saccharomyces cerevisiae]" 93.55 592 100.00 100.00 5.55e-32 EMBL CAA42253 "actin-binding protein [Saccharomyces cerevisiae]" 93.55 592 100.00 100.00 5.72e-32 EMBL CAY78291 "Abp1p [Saccharomyces cerevisiae EC1118]" 93.55 592 100.00 100.00 5.28e-32 GB AHN96147 "ABP1 [synthetic construct]" 93.55 592 100.00 100.00 5.72e-32 GB AHV79349 "ABP1 [synthetic construct]" 93.55 592 100.00 100.00 5.72e-32 GB AHY79755 "Abp1p [Saccharomyces cerevisiae YJM993]" 93.55 592 100.00 100.00 5.17e-32 GB AJP37506 "Abp1p [Saccharomyces cerevisiae YJM1078]" 93.55 592 100.00 100.00 5.17e-32 GB AJQ31991 "Abp1p [Saccharomyces cerevisiae YJM1356]" 93.55 592 100.00 100.00 5.22e-32 PRF 1603360A "actin binding protein" 93.55 592 100.00 100.00 5.55e-32 REF NP_010012 "Abp1p [Saccharomyces cerevisiae S288c]" 93.55 592 100.00 100.00 5.72e-32 SP P15891 "RecName: Full=Actin-binding protein" 93.55 592 100.00 100.00 5.72e-32 TPG DAA07557 "TPA: Abp1p [Saccharomyces cerevisiae S288c]" 93.55 592 100.00 100.00 5.72e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Abp1p_SH3 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Abp1p_SH3 'recombinant technology' . Escherichia coli BL21(DE3) N.A. 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 $Abp1p_SH3 0.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_COMPASS _Saveframe_category software _Name COMPASS _Version . loop_ _Vendor _Address _Electronic_address 'Niklasson, Ahlner, Andresen, Marsh, Lundstrom' . http://www.liu.se/forskning/foass/tidigare-foass/patrik-lundstrom/software?l=en stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 150 . mM pH 7.0 . 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 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 '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CA)CO' 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 'Abp1p SH3 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 4 ALA H H 8.340 0.002 1 2 1 4 ALA HB H 1.504 0.006 1 3 1 4 ALA C C 175.222 0.000 1 4 1 4 ALA CB C 18.505 0.044 1 5 1 4 ALA N N 127.040 0.036 1 6 2 5 PRO HA H 4.603 0.002 1 7 2 5 PRO HB2 H 2.313 0.007 2 8 2 5 PRO HB3 H 1.641 0.010 2 9 2 5 PRO HG2 H 1.874 0.009 2 10 2 5 PRO HG3 H 1.786 0.003 2 11 2 5 PRO HD2 H 3.787 0.000 2 12 2 5 PRO HD3 H 3.701 0.003 2 13 2 5 PRO C C 174.008 0.000 1 14 2 5 PRO CA C 63.612 0.030 1 15 2 5 PRO CB C 32.375 0.074 1 16 2 5 PRO CG C 27.669 0.069 1 17 2 5 PRO CD C 50.554 0.049 1 18 3 6 TRP H H 7.832 0.002 1 19 3 6 TRP HA H 5.486 0.008 1 20 3 6 TRP HB2 H 3.612 0.009 2 21 3 6 TRP HB3 H 3.450 0.000 2 22 3 6 TRP C C 174.304 0.004 1 23 3 6 TRP CA C 54.277 0.096 1 24 3 6 TRP CB C 32.723 0.111 1 25 3 6 TRP N N 116.407 0.031 1 26 4 7 ALA H H 10.087 0.004 1 27 4 7 ALA HA H 4.874 0.007 1 28 4 7 ALA HB H 1.202 0.014 2 29 4 7 ALA C C 175.161 0.006 1 30 4 7 ALA CA C 50.828 0.138 1 31 4 7 ALA CB C 25.462 0.108 1 32 4 7 ALA N N 121.136 0.049 1 33 5 8 THR H H 8.263 0.004 1 34 5 8 THR HA H 5.019 0.009 1 35 5 8 THR HB H 3.884 0.006 1 36 5 8 THR C C 174.898 0.003 1 37 5 8 THR CA C 60.667 0.097 1 38 5 8 THR CB C 70.490 0.037 1 39 5 8 THR CG2 C 22.499 0.000 1 40 5 8 THR N N 113.076 0.040 1 41 6 9 ALA H H 8.915 0.003 1 42 6 9 ALA HA H 4.219 0.005 1 43 6 9 ALA HB H 1.379 0.006 2 44 6 9 ALA C C 178.575 0.002 1 45 6 9 ALA CA C 53.182 0.076 1 46 6 9 ALA CB C 20.443 0.055 1 47 6 9 ALA N N 127.648 0.042 1 48 7 10 GLU H H 9.403 0.002 1 49 7 10 GLU HA H 4.269 0.010 1 50 7 10 GLU HB2 H 1.470 0.001 2 51 7 10 GLU HB3 H 1.321 0.008 2 52 7 10 GLU HG2 H 2.027 0.001 2 53 7 10 GLU HG3 H 1.971 0.003 2 54 7 10 GLU C C 174.207 0.004 1 55 7 10 GLU CA C 56.574 0.085 1 56 7 10 GLU CB C 30.980 0.073 1 57 7 10 GLU CG C 35.692 0.068 1 58 7 10 GLU N N 125.557 0.021 1 59 8 11 TYR H H 7.414 0.003 1 60 8 11 TYR HA H 4.765 0.004 1 61 8 11 TYR HB2 H 3.233 0.009 2 62 8 11 TYR HB3 H 2.503 0.003 2 63 8 11 TYR C C 173.454 0.004 1 64 8 11 TYR CA C 54.789 0.029 1 65 8 11 TYR CB C 43.185 0.019 1 66 8 11 TYR N N 114.161 0.034 1 67 9 12 ASP H H 8.443 0.001 1 68 9 12 ASP HA H 4.678 0.009 1 69 9 12 ASP HB2 H 2.914 0.009 2 70 9 12 ASP HB3 H 2.661 0.027 2 71 9 12 ASP C C 175.808 0.013 1 72 9 12 ASP CA C 54.650 0.081 1 73 9 12 ASP CB C 41.054 0.147 1 74 9 12 ASP N N 118.610 0.035 1 75 10 13 TYR H H 8.266 0.004 1 76 10 13 TYR HA H 6.107 0.000 1 77 10 13 TYR HB2 H 4.393 0.000 2 78 10 13 TYR HB3 H 2.280 0.007 2 79 10 13 TYR C C 172.750 0.007 1 80 10 13 TYR CA C 59.059 0.061 1 81 10 13 TYR CB C 42.392 0.069 1 82 10 13 TYR N N 121.294 0.051 1 83 11 14 ASP H H 7.198 0.002 1 84 11 14 ASP HA H 4.703 0.003 1 85 11 14 ASP HB2 H 2.299 0.000 2 86 11 14 ASP HB3 H 2.172 0.003 2 87 11 14 ASP C C 173.281 0.005 1 88 11 14 ASP CA C 52.226 0.060 1 89 11 14 ASP CB C 42.211 0.058 1 90 11 14 ASP N N 126.437 0.057 1 91 12 15 ALA H H 7.626 0.002 1 92 12 15 ALA HA H 4.116 0.007 1 93 12 15 ALA HB H 1.282 0.012 2 94 12 15 ALA C C 178.471 0.001 1 95 12 15 ALA CA C 53.422 0.048 1 96 12 15 ALA CB C 20.513 0.043 1 97 12 15 ALA N N 124.286 0.040 1 98 13 16 ALA H H 9.099 0.002 1 99 13 16 ALA HA H 4.352 0.009 1 100 13 16 ALA HB H 1.594 0.009 2 101 13 16 ALA C C 177.149 0.020 1 102 13 16 ALA CA C 52.162 0.076 1 103 13 16 ALA CB C 20.260 0.084 1 104 13 16 ALA N N 126.301 0.029 1 105 14 17 GLU H H 7.050 0.005 1 106 14 17 GLU HA H 4.601 0.003 1 107 14 17 GLU HB2 H 2.156 0.008 2 108 14 17 GLU HB3 H 1.696 0.005 2 109 14 17 GLU C C 177.325 0.003 1 110 14 17 GLU CA C 53.726 0.093 1 111 14 17 GLU CB C 33.733 0.091 1 112 14 17 GLU N N 114.374 0.051 1 113 15 18 ASP H H 9.007 0.003 1 114 15 18 ASP HA H 4.417 0.008 1 115 15 18 ASP HB2 H 2.724 0.007 2 116 15 18 ASP HB3 H 2.724 0.007 2 117 15 18 ASP C C 176.094 0.011 1 118 15 18 ASP CA C 56.624 0.062 1 119 15 18 ASP CB C 40.645 0.023 1 120 15 18 ASP N N 120.094 0.025 1 121 16 19 ASN H H 7.929 0.005 1 122 16 19 ASN HA H 4.881 0.000 1 123 16 19 ASN HB2 H 3.224 0.007 2 124 16 19 ASN HB3 H 2.828 0.011 2 125 16 19 ASN C C 175.535 0.003 1 126 16 19 ASN CA C 52.366 0.034 1 127 16 19 ASN CB C 37.394 0.041 1 128 16 19 ASN N N 114.465 0.037 1 129 17 20 GLU H H 7.555 0.003 1 130 17 20 GLU HA H 5.401 0.010 1 131 17 20 GLU HB2 H 2.768 0.012 2 132 17 20 GLU HB3 H 2.297 0.019 2 133 17 20 GLU HG2 H 2.891 0.000 2 134 17 20 GLU HG3 H 2.277 0.007 2 135 17 20 GLU C C 176.627 0.004 1 136 17 20 GLU CA C 55.219 0.038 1 137 17 20 GLU CB C 33.759 0.066 1 138 17 20 GLU CG C 36.538 0.109 1 139 17 20 GLU N N 118.913 0.027 1 140 18 21 LEU H H 8.849 0.002 1 141 18 21 LEU HA H 4.529 0.001 1 142 18 21 LEU HB2 H 1.752 0.012 2 143 18 21 LEU HB3 H 1.580 0.010 2 144 18 21 LEU C C 174.224 0.006 1 145 18 21 LEU CA C 54.251 0.029 1 146 18 21 LEU CB C 46.623 0.036 1 147 18 21 LEU N N 123.003 0.022 1 148 19 22 THR H H 7.341 0.003 1 149 19 22 THR HA H 4.867 0.004 1 150 19 22 THR HB H 3.923 0.010 1 151 19 22 THR C C 174.490 0.021 1 152 19 22 THR CA C 61.744 0.091 1 153 19 22 THR CB C 71.787 0.002 1 154 19 22 THR N N 114.858 0.033 1 155 20 23 PHE H H 9.034 0.002 1 156 20 23 PHE HA H 5.067 0.004 1 157 20 23 PHE HB2 H 3.652 0.015 2 158 20 23 PHE HB3 H 3.275 0.004 2 159 20 23 PHE C C 174.972 0.046 1 160 20 23 PHE CA C 55.639 0.008 1 161 20 23 PHE CB C 41.347 0.088 1 162 20 23 PHE N N 120.799 0.050 1 163 21 24 VAL H H 9.257 0.003 1 164 21 24 VAL HA H 4.997 0.008 1 165 21 24 VAL HB H 2.214 0.008 1 166 21 24 VAL HG1 H 0.912 0.012 2 167 21 24 VAL HG2 H 0.865 0.002 2 168 21 24 VAL C C 174.946 0.023 1 169 21 24 VAL CA C 59.187 0.061 1 170 21 24 VAL CB C 35.720 0.086 1 171 21 24 VAL CG1 C 22.008 0.025 2 172 21 24 VAL CG2 C 19.368 0.027 2 173 21 24 VAL N N 116.952 0.032 1 174 22 25 GLU H H 8.794 0.002 1 175 22 25 GLU HA H 3.219 0.007 1 176 22 25 GLU HB2 H 1.790 0.005 2 177 22 25 GLU HB3 H 1.790 0.005 2 178 22 25 GLU HG2 H 2.138 0.005 2 179 22 25 GLU HG3 H 2.029 0.000 2 180 22 25 GLU C C 176.638 0.000 1 181 22 25 GLU CA C 58.565 0.055 1 182 22 25 GLU CB C 30.220 0.077 1 183 22 25 GLU CG C 35.245 0.057 1 184 22 25 GLU N N 120.930 0.037 1 185 23 26 ASN H H 8.905 0.002 1 186 23 26 ASN HA H 4.237 0.008 1 187 23 26 ASN HB2 H 3.354 0.004 2 188 23 26 ASN HB3 H 3.027 0.012 2 189 23 26 ASN C C 175.131 0.009 1 190 23 26 ASN CA C 56.267 0.061 1 191 23 26 ASN CB C 37.908 0.032 1 192 23 26 ASN N N 117.454 0.046 1 193 24 27 ASP H H 8.644 0.002 1 194 24 27 ASP HA H 4.607 0.004 1 195 24 27 ASP HB2 H 2.930 0.004 2 196 24 27 ASP HB3 H 2.579 0.004 2 197 24 27 ASP C C 175.536 0.007 1 198 24 27 ASP CA C 56.187 0.090 1 199 24 27 ASP CB C 41.401 0.055 1 200 24 27 ASP N N 122.782 0.028 1 201 25 28 LYS H H 8.140 0.002 1 202 25 28 LYS HA H 5.034 0.012 1 203 25 28 LYS HB2 H 1.846 0.001 2 204 25 28 LYS HB3 H 1.743 0.005 2 205 25 28 LYS HE2 H 2.393 0.002 1 206 25 28 LYS HE3 H 2.393 0.002 1 207 25 28 LYS C C 175.844 0.005 1 208 25 28 LYS CA C 55.989 0.074 1 209 25 28 LYS CB C 33.927 0.107 1 210 25 28 LYS CG C 25.527 0.108 1 211 25 28 LYS CD C 29.178 0.026 1 212 25 28 LYS CE C 41.566 0.087 1 213 25 28 LYS N N 120.308 0.038 1 214 26 29 ILE H H 9.323 0.002 1 215 26 29 ILE HA H 4.684 0.006 1 216 26 29 ILE HB H 1.196 0.009 1 217 26 29 ILE HG2 H 0.601 0.004 1 218 26 29 ILE HD1 H -0.559 0.004 1 219 26 29 ILE C C 174.878 0.043 1 220 26 29 ILE CA C 60.596 0.101 1 221 26 29 ILE CB C 40.690 0.085 1 222 26 29 ILE CG1 C 28.128 0.060 1 223 26 29 ILE CG2 C 19.074 0.034 1 224 26 29 ILE CD1 C 13.867 0.067 1 225 26 29 ILE N N 130.988 0.047 1 226 27 30 ILE H H 9.829 0.002 1 227 27 30 ILE HA H 5.125 0.010 1 228 27 30 ILE HB H 2.026 0.008 1 229 27 30 ILE HG12 H 1.261 0.000 2 230 27 30 ILE HG13 H 0.906 0.000 2 231 27 30 ILE HG2 H 0.888 0.002 1 232 27 30 ILE HD1 H 0.800 0.000 1 233 27 30 ILE C C 174.986 0.073 1 234 27 30 ILE CA C 59.430 0.069 1 235 27 30 ILE CB C 42.556 0.066 1 236 27 30 ILE CG1 C 26.037 0.023 1 237 27 30 ILE CG2 C 18.263 0.076 1 238 27 30 ILE CD1 C 14.068 0.019 1 239 27 30 ILE N N 119.129 0.057 1 240 28 31 ASN H H 9.073 0.002 1 241 28 31 ASN HA H 4.220 0.010 1 242 28 31 ASN HB2 H 2.900 0.005 2 243 28 31 ASN HB3 H 2.900 0.005 2 244 28 31 ASN C C 174.950 0.020 1 245 28 31 ASN CA C 53.896 0.040 1 246 28 31 ASN CB C 37.072 0.034 1 247 28 31 ASN N N 116.006 0.031 1 248 29 32 ILE H H 7.885 0.002 1 249 29 32 ILE HA H 4.656 0.001 1 250 29 32 ILE HB H 1.115 0.009 1 251 29 32 ILE HG2 H 0.330 0.008 1 252 29 32 ILE HD1 H 0.822 0.003 1 253 29 32 ILE C C 176.220 0.007 1 254 29 32 ILE CA C 62.401 0.102 1 255 29 32 ILE CB C 38.959 0.062 1 256 29 32 ILE CG1 C 30.633 0.006 1 257 29 32 ILE CG2 C 18.116 0.057 1 258 29 32 ILE CD1 C 15.790 0.067 1 259 29 32 ILE N N 117.242 0.049 1 260 30 33 GLU H H 9.225 0.002 1 261 30 33 GLU HA H 4.086 0.010 1 262 30 33 GLU HB2 H 1.894 0.005 2 263 30 33 GLU HB3 H 1.805 0.000 2 264 30 33 GLU HG2 H 2.149 0.004 2 265 30 33 GLU HG3 H 1.994 0.003 2 266 30 33 GLU C C 175.625 0.004 1 267 30 33 GLU CA C 54.249 0.062 1 268 30 33 GLU CB C 32.800 0.093 1 269 30 33 GLU CG C 36.200 0.043 1 270 30 33 GLU N N 125.497 0.030 1 271 31 34 PHE H H 8.493 0.002 1 272 31 34 PHE HA H 4.623 0.003 1 273 31 34 PHE HB2 H 2.882 0.011 2 274 31 34 PHE HB3 H 2.882 0.011 2 275 31 34 PHE C C 176.262 0.025 1 276 31 34 PHE CA C 54.710 0.065 1 277 31 34 PHE CB C 36.194 0.044 1 278 31 34 PHE N N 126.613 0.029 1 279 32 35 VAL H H 7.683 0.035 1 280 32 35 VAL HA H 3.902 0.003 1 281 32 35 VAL HB H 2.381 0.007 1 282 32 35 VAL HG1 H 0.985 0.008 2 283 32 35 VAL HG2 H 0.985 0.008 2 284 32 35 VAL C C 176.089 0.003 1 285 32 35 VAL CA C 66.237 0.049 1 286 32 35 VAL CB C 31.572 0.035 1 287 32 35 VAL CG1 C 21.410 0.019 1 288 32 35 VAL N N 124.651 0.028 1 289 33 36 ASP H H 8.681 0.002 1 290 33 36 ASP HA H 4.704 0.005 1 291 33 36 ASP HB2 H 3.142 0.006 2 292 33 36 ASP HB3 H 3.142 0.006 2 293 33 36 ASP C C 174.588 0.003 1 294 33 36 ASP CA C 53.477 0.063 1 295 33 36 ASP CB C 42.752 0.034 1 296 33 36 ASP N N 118.933 0.066 1 297 34 37 ASP H H 8.275 0.004 1 298 34 37 ASP HA H 4.614 0.000 1 299 34 37 ASP HB2 H 2.670 0.017 2 300 34 37 ASP HB3 H 2.520 0.010 2 301 34 37 ASP C C 177.775 0.008 1 302 34 37 ASP CA C 57.268 0.079 1 303 34 37 ASP CB C 40.991 0.065 1 304 34 37 ASP N N 115.031 0.048 1 305 35 38 ASP H H 8.787 0.002 1 306 35 38 ASP HA H 4.381 0.008 1 307 35 38 ASP HB2 H 2.648 0.005 2 308 35 38 ASP HB3 H 2.351 0.009 2 309 35 38 ASP C C 175.798 0.019 1 310 35 38 ASP CA C 55.255 0.075 1 311 35 38 ASP CB C 43.012 0.062 1 312 35 38 ASP N N 117.623 0.032 1 313 36 39 TRP H H 8.162 0.002 1 314 36 39 TRP HA H 4.704 0.003 1 315 36 39 TRP HB2 H 2.906 0.004 2 316 36 39 TRP HB3 H 2.906 0.004 2 317 36 39 TRP C C 172.995 0.005 1 318 36 39 TRP CA C 56.579 0.013 1 319 36 39 TRP CB C 31.535 0.037 1 320 36 39 TRP N N 123.175 0.021 1 321 37 40 TRP H H 8.333 0.002 1 322 37 40 TRP HA H 5.333 0.010 1 323 37 40 TRP HB2 H 2.852 0.009 2 324 37 40 TRP HB3 H 2.093 0.005 2 325 37 40 TRP C C 172.193 0.005 1 326 37 40 TRP CA C 51.960 0.033 1 327 37 40 TRP CB C 33.894 0.018 1 328 37 40 TRP N N 121.884 0.037 1 329 38 41 LEU H H 8.719 0.002 1 330 38 41 LEU HA H 5.248 0.012 1 331 38 41 LEU HB2 H 1.816 0.007 2 332 38 41 LEU HB3 H 1.499 0.004 2 333 38 41 LEU HG H 1.604 0.003 1 334 38 41 LEU HD1 H 0.874 0.007 2 335 38 41 LEU HD2 H 0.924 0.003 2 336 38 41 LEU C C 176.320 0.005 1 337 38 41 LEU CA C 53.695 0.069 1 338 38 41 LEU CB C 46.630 0.036 1 339 38 41 LEU CG C 27.486 0.045 1 340 38 41 LEU CD1 C 25.531 0.061 2 341 38 41 LEU CD2 C 23.947 0.022 2 342 38 41 LEU N N 121.454 0.030 1 343 39 42 GLY H H 8.758 0.004 1 344 39 42 GLY HA2 H 4.649 0.001 2 345 39 42 GLY HA3 H 3.744 0.003 2 346 39 42 GLY C C 169.692 0.034 1 347 39 42 GLY CA C 45.879 0.071 1 348 39 42 GLY N N 109.272 0.075 1 349 40 43 GLU H H 8.593 0.004 1 350 40 43 GLU HA H 5.656 0.010 1 351 40 43 GLU HB2 H 1.841 0.011 2 352 40 43 GLU HB3 H 1.841 0.011 2 353 40 43 GLU HG2 H 2.093 0.002 2 354 40 43 GLU HG3 H 1.847 0.003 2 355 40 43 GLU C C 175.677 0.005 1 356 40 43 GLU CA C 52.642 0.097 1 357 40 43 GLU CB C 33.824 0.071 1 358 40 43 GLU CG C 35.578 0.070 1 359 40 43 GLU N N 119.835 0.046 1 360 41 44 LEU H H 9.527 0.002 1 361 41 44 LEU HA H 4.643 0.003 1 362 41 44 LEU HB2 H 2.025 0.002 2 363 41 44 LEU HB3 H 1.959 0.014 2 364 41 44 LEU C C 178.311 0.012 1 365 41 44 LEU CA C 54.773 0.040 1 366 41 44 LEU CB C 41.450 0.033 1 367 41 44 LEU N N 126.401 0.038 1 368 42 45 GLU H H 8.192 0.004 1 369 42 45 GLU HA H 3.848 0.007 1 370 42 45 GLU HB2 H 2.188 0.010 2 371 42 45 GLU HB3 H 1.813 0.007 2 372 42 45 GLU HG2 H 2.165 0.006 2 373 42 45 GLU HG3 H 2.165 0.006 2 374 42 45 GLU C C 178.579 0.009 1 375 42 45 GLU CA C 59.685 0.099 1 376 42 45 GLU CB C 30.543 0.073 1 377 42 45 GLU CG C 36.910 0.054 1 378 42 45 GLU N N 129.513 0.021 1 379 43 46 LYS H H 9.250 0.002 1 380 43 46 LYS HA H 4.202 0.007 1 381 43 46 LYS HB2 H 2.085 0.006 2 382 43 46 LYS HB3 H 1.756 0.016 2 383 43 46 LYS HG2 H 1.456 0.002 2 384 43 46 LYS HG3 H 1.324 0.140 2 385 43 46 LYS C C 176.762 0.001 1 386 43 46 LYS CA C 58.603 0.041 1 387 43 46 LYS CB C 32.116 0.071 1 388 43 46 LYS CG C 24.303 0.063 1 389 43 46 LYS CD C 29.859 0.000 1 390 43 46 LYS CE C 42.259 0.042 1 391 43 46 LYS N N 113.800 0.053 1 392 44 47 ASP H H 6.842 0.004 1 393 44 47 ASP HA H 4.891 0.000 1 394 44 47 ASP HB2 H 3.133 0.000 2 395 44 47 ASP HB3 H 2.529 0.004 2 396 44 47 ASP C C 177.243 0.004 1 397 44 47 ASP CA C 53.535 0.071 1 398 44 47 ASP CB C 42.459 0.045 1 399 44 47 ASP N N 114.482 0.028 1 400 45 48 GLY H H 8.419 0.003 1 401 45 48 GLY HA2 H 4.222 0.008 2 402 45 48 GLY HA3 H 4.099 0.002 2 403 45 48 GLY C C 174.473 0.000 1 404 45 48 GLY CA C 46.175 0.035 1 405 45 48 GLY N N 109.898 0.047 1 406 46 49 SER H H 8.694 0.003 1 407 46 49 SER HA H 4.264 0.011 1 408 46 49 SER HB2 H 3.992 0.006 2 409 46 49 SER HB3 H 3.992 0.006 2 410 46 49 SER C C 172.639 0.005 1 411 46 49 SER CA C 59.806 0.097 1 412 46 49 SER CB C 63.828 0.070 1 413 46 49 SER N N 118.417 0.050 1 414 47 50 LYS H H 8.383 0.002 1 415 47 50 LYS HA H 5.733 0.011 1 416 47 50 LYS HB2 H 1.828 0.008 2 417 47 50 LYS HB3 H 1.691 0.007 2 418 47 50 LYS HG2 H 1.567 0.004 2 419 47 50 LYS HG3 H 1.322 0.007 2 420 47 50 LYS HD2 H 1.697 0.005 2 421 47 50 LYS HD3 H 1.697 0.005 2 422 47 50 LYS HE2 H 1.652 0.000 2 423 47 50 LYS HE3 H 1.443 0.002 2 424 47 50 LYS C C 176.841 0.006 1 425 47 50 LYS CA C 55.128 0.150 1 426 47 50 LYS CB C 37.085 0.042 1 427 47 50 LYS CG C 25.256 0.120 1 428 47 50 LYS CD C 29.788 0.050 1 429 47 50 LYS CE C 42.346 0.087 1 430 47 50 LYS N N 119.763 0.032 1 431 48 51 GLY H H 8.729 0.004 1 432 48 51 GLY HA2 H 4.121 0.012 1 433 48 51 GLY HA3 H 4.121 0.012 1 434 48 51 GLY C C 171.428 0.008 1 435 48 51 GLY CA C 45.522 0.166 1 436 48 51 GLY N N 109.158 0.039 1 437 49 52 LEU H H 8.818 0.002 1 438 49 52 LEU HA H 5.659 0.011 1 439 49 52 LEU HB2 H 1.681 0.006 1 440 49 52 LEU HB3 H 1.681 0.006 1 441 49 52 LEU HG H 1.792 0.008 1 442 49 52 LEU HD1 H 0.942 0.002 2 443 49 52 LEU HD2 H 0.849 0.003 2 444 49 52 LEU C C 177.919 0.038 1 445 49 52 LEU CA C 54.637 0.106 1 446 49 52 LEU CB C 45.850 0.029 1 447 49 52 LEU CG C 27.492 0.286 1 448 49 52 LEU CD1 C 25.304 0.180 2 449 49 52 LEU CD2 C 24.134 0.262 2 450 49 52 LEU N N 120.678 0.035 1 451 50 53 PHE H H 9.284 0.002 1 452 50 53 PHE HA H 5.110 0.000 1 453 50 53 PHE HB2 H 3.287 0.005 2 454 50 53 PHE HB3 H 2.779 0.002 2 455 50 53 PHE C C 177.911 0.000 1 456 50 53 PHE CA C 55.419 0.086 1 457 50 53 PHE CB C 39.712 0.051 1 458 50 53 PHE N N 115.387 0.041 1 459 51 54 PRO HA H 3.712 0.008 1 460 51 54 PRO HB2 H 1.462 0.004 2 461 51 54 PRO HB3 H 1.200 0.009 2 462 51 54 PRO HG2 H 0.898 0.006 2 463 51 54 PRO HG3 H 0.623 0.003 2 464 51 54 PRO HD2 H 2.683 0.007 2 465 51 54 PRO HD3 H 2.393 0.006 2 466 51 54 PRO C C 178.744 0.000 1 467 51 54 PRO CA C 61.043 0.065 1 468 51 54 PRO CB C 30.559 0.098 1 469 51 54 PRO CG C 27.707 0.092 1 470 51 54 PRO CD C 50.036 0.060 1 471 52 55 SER H H 7.642 0.004 1 472 52 55 SER HA H 2.724 0.001 1 473 52 55 SER HB2 H 1.765 0.010 2 474 52 55 SER HB3 H 1.347 0.011 2 475 52 55 SER C C 175.112 0.008 1 476 52 55 SER CA C 59.768 0.108 1 477 52 55 SER CB C 60.802 0.073 1 478 52 55 SER N N 122.035 0.057 1 479 53 56 ASN H H 8.019 0.004 1 480 53 56 ASN HA H 4.549 0.000 1 481 53 56 ASN HB2 H 2.899 0.000 2 482 53 56 ASN HB3 H 2.647 0.010 2 483 53 56 ASN C C 175.729 0.012 1 484 53 56 ASN CA C 53.741 0.021 1 485 53 56 ASN CB C 36.716 0.015 1 486 53 56 ASN N N 115.479 0.048 1 487 54 57 TYR H H 7.840 0.003 1 488 54 57 TYR HA H 4.696 0.000 1 489 54 57 TYR HB2 H 3.611 0.014 2 490 54 57 TYR HB3 H 3.371 0.010 2 491 54 57 TYR C C 175.220 0.003 1 492 54 57 TYR CA C 59.008 0.114 1 493 54 57 TYR CB C 38.797 0.039 1 494 54 57 TYR N N 119.333 0.022 1 495 55 58 VAL H H 7.396 0.004 1 496 55 58 VAL HA H 5.227 0.010 1 497 55 58 VAL HB H 1.864 0.006 1 498 55 58 VAL HG1 H 0.978 0.002 2 499 55 58 VAL HG2 H 0.508 0.001 2 500 55 58 VAL C C 173.835 0.004 1 501 55 58 VAL CA C 58.347 0.050 1 502 55 58 VAL CB C 35.210 0.059 1 503 55 58 VAL CG1 C 21.298 0.059 2 504 55 58 VAL CG2 C 19.822 0.052 2 505 55 58 VAL N N 109.043 0.051 1 506 56 59 SER H H 8.612 0.004 1 507 56 59 SER HA H 4.904 0.002 1 508 56 59 SER HB2 H 3.685 0.008 2 509 56 59 SER HB3 H 3.685 0.008 2 510 56 59 SER C C 175.461 0.006 1 511 56 59 SER CA C 56.222 0.067 1 512 56 59 SER CB C 64.308 0.066 1 513 56 59 SER N N 114.152 0.044 1 514 57 60 LEU H H 9.166 0.002 1 515 57 60 LEU HA H 4.273 0.007 1 516 57 60 LEU HB2 H 1.770 0.004 2 517 57 60 LEU HB3 H 1.623 0.005 2 518 57 60 LEU HD1 H 1.010 0.001 2 519 57 60 LEU HD2 H 0.951 0.007 2 520 57 60 LEU C C 177.708 0.005 1 521 57 60 LEU CA C 56.149 0.054 1 522 57 60 LEU CB C 42.896 0.033 1 523 57 60 LEU CG C 27.385 0.116 1 524 57 60 LEU CD1 C 25.328 0.081 2 525 57 60 LEU CD2 C 24.074 0.049 2 526 57 60 LEU N N 129.272 0.033 1 527 58 61 GLY H H 8.501 0.003 1 528 58 61 GLY HA2 H 3.403 0.006 2 529 58 61 GLY HA3 H 1.462 0.014 2 530 58 61 GLY C C 172.431 0.005 1 531 58 61 GLY CA C 43.547 0.022 1 532 58 61 GLY N N 111.756 0.033 1 533 59 62 ASN H H 7.481 0.002 1 534 59 62 ASN C C 179.412 0.000 1 535 59 62 ASN CA C 54.624 0.000 1 536 59 62 ASN CB C 40.633 0.000 1 537 59 62 ASN N N 123.449 0.037 1 stop_ save_