data_16448 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments of the SH3 domain of phosphatidylinositol-3-kinase (PI3-SH3) in amyloid fibril form determined by MAS NMR spectroscopy ; _BMRB_accession_number 16448 _BMRB_flat_file_name bmr16448.str _Entry_type original _Submission_date 2009-08-13 _Accession_date 2009-08-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and sidechain 13C and 15N chemical shifts' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bayro Marvin J. . 2 Maly Thorsten . . 3 Birkett Neil R. . 4 Dobson Christopher M. . 5 Griffin Robert G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 247 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-12-18 original author . stop_ _Original_release_date 2009-12-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Long-range correlations between aliphatic 13C nuclei in protein MAS NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19562810 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bayro Marvin J. . 2 Maly Thorsten . . 3 Birkett Neil R. . 4 Dobson Christopher M. . 5 Griffin Robert G. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 48 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5708 _Page_last 5710 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PI3-SH3 amyloid fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PI3-SH3 subunits' $PI3-SH3 stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PI3-SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PI3-SH3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSMSAEGYQYRALYDYKKER EEDIDLHLGDILTVNKGSLV ALGFSDGQEAKPEEIGWLNG YNETTGERGDFPGTYVEYIG RKKISP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 SER 5 ALA 6 GLU 7 GLY 8 TYR 9 GLN 10 TYR 11 ARG 12 ALA 13 LEU 14 TYR 15 ASP 16 TYR 17 LYS 18 LYS 19 GLU 20 ARG 21 GLU 22 GLU 23 ASP 24 ILE 25 ASP 26 LEU 27 HIS 28 LEU 29 GLY 30 ASP 31 ILE 32 LEU 33 THR 34 VAL 35 ASN 36 LYS 37 GLY 38 SER 39 LEU 40 VAL 41 ALA 42 LEU 43 GLY 44 PHE 45 SER 46 ASP 47 GLY 48 GLN 49 GLU 50 ALA 51 LYS 52 PRO 53 GLU 54 GLU 55 ILE 56 GLY 57 TRP 58 LEU 59 ASN 60 GLY 61 TYR 62 ASN 63 GLU 64 THR 65 THR 66 GLY 67 GLU 68 ARG 69 GLY 70 ASP 71 PHE 72 PRO 73 GLY 74 THR 75 TYR 76 VAL 77 GLU 78 TYR 79 ILE 80 GLY 81 ARG 82 LYS 83 LYS 84 ILE 85 SER 86 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 17121 PISH3 100.00 90 98.84 100.00 5.33e-54 BMRB 19110 PI3-SH3 100.00 86 100.00 100.00 2.16e-54 PDB 1PHT "Phosphatidylinositol 3-Kinase P85-Alpha Subunit Sh3 Domain, Residues 1-85" 97.67 85 98.81 100.00 1.56e-52 PDB 1PKS "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" 91.86 79 98.73 100.00 1.17e-48 PDB 1PKT "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" 91.86 79 98.73 100.00 1.17e-48 PDB 1PNJ "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" 100.00 86 100.00 100.00 2.16e-54 PDB 2PNI "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" 100.00 86 100.00 100.00 2.16e-54 PDB 3I5R "Pi3k Sh3 Domain In Complex With A Peptide Ligand" 96.51 83 98.80 100.00 1.54e-51 PDB 3I5S "Crystal Structure Of Pi3k Sh3" 96.51 83 98.80 100.00 1.54e-51 EMBL CAH92731 "hypothetical protein [Pongo abelii]" 97.67 724 98.81 100.00 1.85e-49 GB AAA79511 "phosphatidylinositol 3-kinase [Bos taurus]" 97.67 724 100.00 100.00 1.09e-49 GB AAH94795 "Phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Homo sapiens]" 97.67 724 98.81 100.00 1.96e-49 GB EAW51312 "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" 97.67 724 98.81 100.00 1.96e-49 GB EAW51313 "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" 97.67 724 98.81 100.00 1.96e-49 GB EFB13241 "hypothetical protein PANDA_003961, partial [Ailuropoda melanoleuca]" 97.67 733 97.62 100.00 3.59e-49 REF NP_001126593 "phosphatidylinositol 3-kinase regulatory subunit alpha [Pongo abelii]" 97.67 724 98.81 100.00 1.85e-49 REF NP_001248126 "phosphatidylinositol 3-kinase regulatory subunit alpha [Macaca mulatta]" 97.67 724 98.81 100.00 2.34e-49 REF NP_777000 "phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" 97.67 724 100.00 100.00 1.09e-49 REF NP_852664 "phosphatidylinositol 3-kinase regulatory subunit alpha isoform 1 [Homo sapiens]" 97.67 724 98.81 100.00 1.96e-49 REF XP_001491621 "PREDICTED: phosphatidylinositol 3-kinase regulatory subunit alpha isoform 1 [Equus caballus]" 97.67 724 97.62 98.81 7.80e-49 SP P23727 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 97.67 724 100.00 100.00 1.09e-49 SP P27986 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 97.67 724 98.81 100.00 1.96e-49 SP Q5R685 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 97.67 724 98.81 100.00 1.85e-49 TPG DAA17994 "TPA: phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" 97.67 724 100.00 100.00 1.09e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PI3-SH3 cow 9913 Eukaryota Metazoa Bos taurus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PI3-SH3 'recombinant technology' . Escherichia coli BL21 DE3 pLysS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'fibrous protein' _Details 'Amyloid fibrils grown at pH 2.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PI3-SH3 8 mg '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'fibrous protein' _Details 'Amyloid fibrils grown at pH 2.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PI3-SH3 8 mg '[2-13C Glycerol; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Ruben/MIT _Model Custom _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Ruben/MIT _Model Custom _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TEDOR-1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TEDOR-1' _Sample_label $sample_2 save_ save_2D_TEDOR-2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TEDOR-2' _Sample_label $sample_2 save_ save_2D_BASE_RFDR-3_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D BASE RFDR-3' _Sample_label $sample_2 save_ save_2D_RFDR-2_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D RFDR-2' _Sample_label $sample_2 save_ save_2D_CMAR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CMAR' _Sample_label $sample_1 save_ save_2D_NCACX_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX' _Sample_label $sample_1 save_ save_2D_NCOCX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX' _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' 0.05 . M pH 2.0 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Referencing according to Morcombe and Zilm, J Magn Reson 162, 479 (2003)' 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 Adamantane C 13 'methylene carbon' ppm 40.48 external direct . . . 1.000000000 Adamantane N 15 'methylene carbon' ppm 40.48 external 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D TEDOR-1' '2D TEDOR-2' '2D BASE RFDR-3' '2D RFDR-2' '2D CMAR' '2D NCACX' '2D NCOCX' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PI3-SH3 subunits' _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 GLY C C 170.696 . 1 2 1 1 GLY CA C 44.255 . 1 3 1 1 GLY N N 32.213 . 1 4 2 2 SER C C 170.943 . 1 5 2 2 SER CA C 59.240 . 1 6 2 2 SER CB C 67.429 . 1 7 2 2 SER N N 121.950 . 1 8 3 3 MET C C 175.041 . 1 9 3 3 MET CA C 55.070 . 1 10 3 3 MET CB C 39.633 . 1 11 3 3 MET CE C 19.660 . 1 12 3 3 MET CG C 33.262 . 1 13 3 3 MET N N 120.485 . 1 14 4 4 SER C C 173.237 . 1 15 4 4 SER CA C 57.404 . 1 16 4 4 SER CB C 65.744 . 1 17 4 4 SER N N 124.784 . 1 18 5 5 ALA C C 176.475 . 1 19 5 5 ALA CA C 51.420 . 1 20 5 5 ALA CB C 22.731 . 1 21 5 5 ALA N N 128.635 . 1 22 6 6 GLU C C 176.317 . 1 23 6 6 GLU CA C 54.631 . 1 24 6 6 GLU CD C 178.893 . 1 25 6 6 GLU N N 121.772 . 1 26 7 7 GLY C C 171.990 . 1 27 7 7 GLY CA C 47.365 . 1 28 7 7 GLY N N 111.237 . 1 29 8 8 TYR CA C 56.911 . 1 30 8 8 TYR CG C 131.100 . 1 31 8 8 TYR N N 113.250 . 1 32 9 9 GLN CA C 53.310 . 1 33 10 10 TYR CA C 55.320 . 1 34 10 10 TYR CG C 128.200 . 1 35 10 10 TYR N N 112.500 . 1 36 11 11 ARG CA C 55.434 . 1 37 11 11 ARG CB C 34.320 . 1 38 11 11 ARG CD C 44.950 . 1 39 12 12 ALA C C 175.533 . 1 40 12 12 ALA CA C 51.323 . 1 41 12 12 ALA CB C 22.795 . 1 42 12 12 ALA N N 127.974 . 1 43 13 13 LEU C C 174.020 . 1 44 13 13 LEU CA C 55.278 . 1 45 13 13 LEU CB C 46.812 . 1 46 13 13 LEU CD1 C 27.157 . 2 47 13 13 LEU CD2 C 26.159 . 2 48 13 13 LEU CG C 29.472 . 1 49 13 13 LEU N N 126.761 . 1 50 14 14 TYR CA C 58.027 . 1 51 14 14 TYR CG C 131.312 . 1 52 14 14 TYR N N 129.139 . 1 53 15 15 ASP C C 173.400 . 1 54 15 15 ASP CA C 52.140 . 1 55 15 15 ASP CB C 42.120 . 1 56 15 15 ASP CG C 178.300 . 1 57 16 16 TYR CA C 57.840 . 1 58 16 16 TYR CG C 129.000 . 1 59 16 16 TYR N N 127.900 . 1 60 17 17 LYS C C 174.500 . 1 61 17 17 LYS CA C 55.850 . 1 62 17 17 LYS CB C 37.360 . 1 63 17 17 LYS CD C 30.580 . 1 64 17 17 LYS CE C 43.010 . 1 65 17 17 LYS CG C 26.320 . 1 66 17 17 LYS N N 130.900 . 1 67 17 17 LYS NZ N 34.306 . 1 68 18 18 LYS CA C 55.890 . 1 69 18 18 LYS CB C 37.000 . 1 70 18 18 LYS CD C 30.840 . 1 71 18 18 LYS CE C 43.470 . 1 72 18 18 LYS CG C 26.710 . 1 73 18 18 LYS N N 126.200 . 1 74 18 18 LYS NZ N 36.559 . 1 75 25 25 ASP C C 174.800 . 1 76 25 25 ASP CA C 53.140 . 1 77 25 25 ASP CB C 42.850 . 1 78 25 25 ASP CG C 177.600 . 1 79 26 26 LEU C C 176.864 . 1 80 26 26 LEU CB C 46.128 . 1 81 26 26 LEU CG C 29.658 . 1 82 27 27 HIS CA C 56.537 . 1 83 27 27 HIS CG C 131.932 . 1 84 27 27 HIS N N 123.900 . 1 85 28 28 LEU C C 175.579 . 1 86 28 28 LEU CA C 54.691 . 1 87 28 28 LEU CB C 45.950 . 1 88 28 28 LEU CG C 30.540 . 1 89 28 28 LEU N N 125.296 . 1 90 29 29 GLY C C 174.603 . 1 91 29 29 GLY CA C 45.003 . 1 92 29 29 GLY N N 108.814 . 1 93 30 30 ASP C C 173.900 . 1 94 30 30 ASP CA C 52.960 . 1 95 30 30 ASP CB C 41.250 . 1 96 30 30 ASP CG C 177.400 . 1 97 30 30 ASP N N 127.100 . 1 98 31 31 ILE C C 174.900 . 1 99 31 31 ILE CA C 62.020 . 1 100 31 31 ILE CB C 42.100 . 1 101 31 31 ILE CD1 C 14.080 . . 102 31 31 ILE CG1 C 28.650 . 1 103 31 31 ILE CG2 C 19.041 . 1 104 31 31 ILE N N 126.300 . 1 105 32 32 LEU C C 176.783 . 1 106 32 32 LEU CA C 54.936 . 1 107 32 32 LEU CB C 46.576 . 1 108 32 32 LEU CG C 29.239 . 1 109 32 32 LEU N N 123.406 . 1 110 33 33 THR C C 173.000 . 1 111 33 33 THR CA C 62.639 . 1 112 33 33 THR CB C 71.668 . 1 113 33 33 THR CG2 C 24.369 . . 114 33 33 THR N N 125.674 . 1 115 34 34 VAL C C 173.171 . 1 116 34 34 VAL CA C 62.147 . 1 117 34 34 VAL CB C 35.579 . 1 118 34 34 VAL CG1 C 21.783 . 2 119 34 34 VAL CG2 C 21.064 . 2 120 34 34 VAL N N 128.472 . 1 121 35 35 ASN C C 173.800 . 1 122 35 35 ASN CA C 52.628 . 1 123 35 35 ASN CB C 41.240 . 1 124 35 35 ASN CG C 175.500 . 1 125 35 35 ASN N N 123.100 . 1 126 36 36 LYS CA C 54.632 . 1 127 36 36 LYS N N 123.100 . 1 128 37 37 GLY CA C 44.719 . 1 129 37 37 GLY N N 109.074 . 1 130 38 38 SER C C 174.858 . 1 131 38 38 SER CA C 56.813 . 1 132 38 38 SER CB C 67.526 . 1 133 38 38 SER N N 112.907 . 1 134 39 39 LEU C C 176.186 . 1 135 39 39 LEU CA C 56.405 . 1 136 39 39 LEU CB C 44.533 . 1 137 39 39 LEU CD1 C 30.414 . 2 138 39 39 LEU CD2 C 28.715 . 2 139 39 39 LEU CG C 25.249 . 1 140 39 39 LEU N N 112.311 . 1 141 40 40 VAL C C 175.485 . 1 142 40 40 VAL CA C 62.815 . 1 143 40 40 VAL CB C 35.041 . 1 144 40 40 VAL CG1 C 22.763 . 2 145 40 40 VAL CG2 C 21.324 . 2 146 40 40 VAL N N 121.583 . 1 147 41 41 ALA C C 174.349 . 1 148 41 41 ALA CA C 50.903 . 1 149 41 41 ALA CB C 24.242 . 1 150 41 41 ALA N N 125.676 . 1 151 42 42 LEU C C 176.612 . 1 152 42 42 LEU CA C 57.974 . 1 153 42 42 LEU CB C 44.447 . 1 154 42 42 LEU CD1 C 28.237 . 2 155 42 42 LEU CD2 C 24.886 . 2 156 42 42 LEU CG C 32.332 . 1 157 42 42 LEU N N 129.598 . 1 158 43 43 GLY C C 174.612 . 1 159 43 43 GLY CA C 44.967 . 1 160 43 43 GLY N N 107.519 . 1 161 44 44 PHE CA C 54.207 . 1 162 44 44 PHE CB C 41.380 . 1 163 44 44 PHE CG C 139.745 . 1 164 44 44 PHE N N 121.792 . 1 165 45 45 SER C C 177.056 . 1 166 45 45 SER CA C 59.769 . 1 167 45 45 SER CB C 62.470 . 1 168 45 45 SER N N 112.039 . 1 169 46 46 ASP C C 173.330 . 1 170 46 46 ASP CA C 52.034 . 1 171 46 46 ASP CB C 39.775 . 1 172 46 46 ASP CG C 179.697 . 1 173 46 46 ASP N N 118.246 . 1 174 47 47 GLY C C 171.331 . 1 175 47 47 GLY CA C 46.427 . 1 176 47 47 GLY N N 107.046 . 1 177 48 48 GLN C C 175.650 . 1 178 48 48 GLN CA C 57.530 . 1 179 48 48 GLN CB C 28.627 . 1 180 48 48 GLN N N 127.796 . 1 181 49 49 GLU C C 176.380 . 1 182 49 49 GLU CA C 53.371 . 1 183 49 49 GLU CB C 35.636 . 1 184 49 49 GLU CD C 179.786 . 1 185 49 49 GLU CG C 32.983 . 1 186 49 49 GLU N N 115.590 . 1 187 50 50 ALA C C 176.796 . 1 188 50 50 ALA CA C 51.476 . 1 189 50 50 ALA CB C 26.099 . 1 190 50 50 ALA N N 119.404 . 1 191 51 51 LYS C C 171.781 . 1 192 51 51 LYS CA C 54.605 . 1 193 51 51 LYS CB C 38.697 . 1 194 51 51 LYS CD C 31.148 . 1 195 51 51 LYS CE C 43.215 . 1 196 51 51 LYS CG C 26.473 . 1 197 51 51 LYS N N 123.088 . 1 198 51 51 LYS NZ N 36.468 . 1 199 52 52 PRO C C 176.761 . 1 200 52 52 PRO CA C 61.826 . 1 201 52 52 PRO CB C 34.287 . 1 202 52 52 PRO CD C 48.787 . 1 203 52 52 PRO CG C 28.785 . 1 204 52 52 PRO N N 137.208 . 1 205 53 53 GLU C C 175.189 . 1 206 53 53 GLU CA C 54.849 . 1 207 53 53 GLU CB C 33.442 . 1 208 53 53 GLU CD C 179.653 . 1 209 53 53 GLU N N 122.177 . 1 210 54 54 GLU C C 174.975 . 1 211 54 54 GLU CA C 55.642 . 1 212 54 54 GLU CB C 33.369 . 1 213 54 54 GLU N N 120.521 . 1 214 55 55 ILE C C 177.020 . 1 215 55 55 ILE CA C 59.558 . 1 216 55 55 ILE CB C 42.874 . 1 217 55 55 ILE CD1 C 14.147 . . 218 55 55 ILE CG1 C 28.356 . 1 219 55 55 ILE CG2 C 18.279 . 1 220 55 55 ILE N N 123.553 . 1 221 56 56 GLY C C 171.450 . 1 222 56 56 GLY CA C 49.987 . 1 223 56 56 GLY N N 115.660 . 1 224 57 57 TRP CA C 56.323 . 1 225 57 57 TRP CB C 40.866 . 1 226 57 57 TRP CG C 111.568 . 1 227 57 57 TRP N N 124.218 . 1 228 58 58 LEU C C 176.077 . 1 229 58 58 LEU CA C 54.852 . 1 230 58 58 LEU CB C 45.410 . 1 231 58 58 LEU CD1 C 27.783 . 2 232 58 58 LEU CD2 C 24.368 . 2 233 58 58 LEU CG C 30.875 . 1 234 58 58 LEU N N 133.900 . 1 235 59 59 ASN C C 173.229 . 1 236 59 59 ASN CA C 53.061 . 1 237 59 59 ASN CB C 39.686 . 1 238 59 59 ASN N N 110.963 . 1 239 60 60 GLY C C 169.815 . 1 240 60 60 GLY CA C 45.923 . 1 241 60 60 GLY N N 110.682 . 1 242 61 61 TYR CA C 56.372 . 1 243 61 61 TYR CB C 38.297 . 1 244 61 61 TYR CG C 129.925 . 1 245 61 61 TYR N N 111.112 . 1 246 62 62 ASN CA C 53.020 . 1 247 62 62 ASN CB C 41.540 . 1 248 62 62 ASN N N 129.600 . 1 249 63 63 GLU CA C 54.922 . 1 250 64 64 THR C C 175.295 . 1 251 64 64 THR CA C 61.349 . 1 252 64 64 THR CB C 72.115 . 1 253 64 64 THR CG2 C 22.648 . . 254 64 64 THR N N 124.848 . 1 255 65 65 THR C C 176.136 . 1 256 65 65 THR CA C 62.637 . 1 257 65 65 THR CB C 71.354 . 1 258 65 65 THR CG2 C 22.742 . . 259 65 65 THR N N 124.600 . 1 260 66 66 GLY C C 171.550 . 1 261 66 66 GLY CA C 45.726 . 1 262 66 66 GLY N N 110.623 . 1 263 67 67 GLU C C 175.800 . 1 264 67 67 GLU CA C 55.920 . 1 265 68 68 ARG C C 175.950 . 1 266 68 68 ARG CA C 58.691 . 1 267 68 68 ARG CB C 34.244 . 1 268 68 68 ARG CD C 40.849 . 1 269 68 68 ARG CG C 28.753 . 1 270 68 68 ARG N N 114.938 . 1 271 69 69 GLY C C 175.792 . 1 272 69 69 GLY CA C 49.590 . 1 273 69 69 GLY N N 111.607 . 1 274 70 70 ASP C C 174.700 . 1 275 70 70 ASP CA C 53.009 . 1 276 71 71 PHE CA C 55.620 . 1 277 71 71 PHE CB C 41.248 . 1 278 71 71 PHE CG C 140.676 . 1 279 71 71 PHE N N 123.852 . 1 280 72 72 PRO C C 178.623 . 1 281 72 72 PRO CA C 63.065 . 1 282 72 72 PRO CB C 32.239 . 1 283 72 72 PRO CD C 49.045 . 1 284 72 72 PRO CG C 28.393 . 1 285 72 72 PRO N N 139.223 . 1 286 73 73 GLY C C 171.656 . 1 287 73 73 GLY CA C 49.303 . 1 288 73 73 GLY N N 115.621 . 1 289 74 74 THR CA C 61.540 . 1 290 74 74 THR CB C 74.315 . 1 291 74 74 THR CG2 C 27.411 . . 292 74 74 THR N N 123.800 . 1 293 75 75 TYR CA C 57.886 . 1 294 75 75 TYR CB C 40.578 . 1 295 75 75 TYR CG C 129.665 . 1 296 75 75 TYR N N 127.952 . 1 297 76 76 VAL C C 174.570 . 1 298 76 76 VAL CA C 61.790 . 1 299 76 76 VAL CB C 37.215 . 1 300 76 76 VAL CG1 C 25.115 . 2 301 76 76 VAL CG2 C 20.854 . 2 302 76 76 VAL N N 116.863 . 1 303 77 77 GLU CA C 54.750 . 1 304 77 77 GLU CD C 178.900 . 1 305 78 78 TYR CA C 55.440 . 1 306 78 78 TYR CG C 129.200 . 1 307 78 78 TYR N N 113.800 . 1 308 79 79 ILE C C 176.300 . 1 309 80 80 GLY CA C 49.750 . 1 310 80 80 GLY N N 115.800 . 1 311 86 86 PRO CA C 65.224 . 1 312 86 86 PRO CB C 32.520 . 1 313 86 86 PRO CD C 49.407 . 1 314 86 86 PRO CG C 27.620 . 1 315 86 86 PRO N N 137.946 . 1 stop_ save_