data_19110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of PI3-SH3 aided by protonless NMR spectroscopy ; _BMRB_accession_number 19110 _BMRB_flat_file_name bmr19110.str _Entry_type original _Submission_date 2013-03-26 _Accession_date 2013-03-26 _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 Hsu 'Shang-Te Danny' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 393 "13C chemical shifts" 328 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-15 original author . stop_ _Original_release_date 2013-08-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of PI3-SH3 domain aided by protonless NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23832674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hsu 'Shang-Te Danny' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PI3-SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PI3-SH3 $PI3-SH3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'PHOSPHATIDYLINOSITOL 3-KINASE' stop_ _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_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 MET 4 4 SER 5 5 ALA 6 6 GLU 7 7 GLY 8 8 TYR 9 9 GLN 10 10 TYR 11 11 ARG 12 12 ALA 13 13 LEU 14 14 TYR 15 15 ASP 16 16 TYR 17 17 LYS 18 18 LYS 19 19 GLU 20 20 ARG 21 21 GLU 22 22 GLU 23 23 ASP 24 24 ILE 25 25 ASP 26 26 LEU 27 27 HIS 28 28 LEU 29 29 GLY 30 30 ASP 31 31 ILE 32 32 LEU 33 33 THR 34 34 VAL 35 35 ASN 36 36 LYS 37 37 GLY 38 38 SER 39 39 LEU 40 40 VAL 41 41 ALA 42 42 LEU 43 43 GLY 44 44 PHE 45 45 SER 46 46 ASP 47 47 GLY 48 48 GLN 49 49 GLU 50 50 ALA 51 51 LYS 52 52 PRO 53 53 GLU 54 54 GLU 55 55 ILE 56 56 GLY 57 57 TRP 58 58 LEU 59 59 ASN 60 60 GLY 61 61 TYR 62 62 ASN 63 63 GLU 64 64 THR 65 65 THR 66 66 GLY 67 67 GLU 68 68 ARG 69 69 GLY 70 70 ASP 71 71 PHE 72 72 PRO 73 73 GLY 74 74 THR 75 75 TYR 76 76 VAL 77 77 GLU 78 78 TYR 79 79 ILE 80 80 GLY 81 81 ARG 82 82 LYS 83 83 LYS 84 84 ILE 85 85 SER 86 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 16448 PI3-SH3 100.00 86 100.00 100.00 2.16e-54 BMRB 17121 PISH3 100.00 90 98.84 100.00 5.33e-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 Humans 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 $PI3-SH3 'recombinant technology' . Escherichia coli . pET14b 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 $PI3-SH3 0.5 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'TCI cryoprobe' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_CON_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_2D_COCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _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' 0.05 . M pH 6 . 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 water C 13 protons ppm 4.75 internal indirect . . . . water H 1 protons ppm 4.75 internal direct . . . 1 water N 15 protons ppm 4.75 internal indirect . . . . 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' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '2D CON' '2D COCA' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 PI3-SH3 _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 HA H 3.829 0.05 1 2 2 2 SER HB2 H 3.826 0.10 1 3 2 2 SER HB3 H 3.826 0.10 1 4 2 2 SER CA C 58.17 0.10 1 5 2 2 SER CB C 63.82 0.10 1 6 3 3 MET H H 8.611 0.05 1 7 3 3 MET HA H 4.435 0.05 1 8 3 3 MET HB2 H 2.021 0.05 2 9 3 3 MET HG2 H 2.555 0.05 2 10 3 3 MET HE H 2.048 0.05 1 11 3 3 MET C C 176.286 0.10 1 12 3 3 MET CA C 55.836 0.10 1 13 3 3 MET CB C 32.719 0.10 1 14 3 3 MET CE C 17.001 0.10 1 15 3 3 MET N N 122.534 0.10 1 16 4 4 SER H H 8.286 0.05 1 17 4 4 SER HA H 3.977 0.05 1 18 4 4 SER C C 173.939 0.10 1 19 4 4 SER CA C 58.626 0.10 1 20 4 4 SER CB C 64.082 0.10 1 21 4 4 SER N N 116.772 0.10 1 22 5 5 ALA H H 8.332 0.05 1 23 5 5 ALA HA H 4.421 0.05 1 24 5 5 ALA HB H 1.355 0.05 1 25 5 5 ALA C C 176.933 0.10 1 26 5 5 ALA CA C 52.159 0.10 1 27 5 5 ALA CB C 19.839 0.10 1 28 5 5 ALA N N 125.702 0.10 1 29 6 6 GLU H H 8.194 0.05 1 30 6 6 GLU HB2 H 2.021 0.05 2 31 6 6 GLU HB3 H 1.741 0.05 2 32 6 6 GLU HG2 H 2.178 0.05 2 33 6 6 GLU C C 175.841 0.10 1 34 6 6 GLU CA C 56.336 0.10 1 35 6 6 GLU CB C 31.388 0.10 1 36 6 6 GLU CG C 36.451 0.10 1 37 6 6 GLU N N 119.405 0.10 1 38 7 7 GLY H H 8.458 0.05 1 39 7 7 GLY HA2 H 4.386 0.05 2 40 7 7 GLY HA3 H 3.684 0.05 2 41 7 7 GLY C C 171.785 0.10 1 42 7 7 GLY CA C 44.894 0.10 1 43 7 7 GLY N N 109.426 0.10 1 44 8 8 TYR H H 9.311 0.05 1 45 8 8 TYR HA H 5.095 0.05 1 46 8 8 TYR HB2 H 3.139 0.05 2 47 8 8 TYR HB3 H 2.950 0.05 2 48 8 8 TYR HD2 H 7.082 0.05 3 49 8 8 TYR HE2 H 6.649 0.05 3 50 8 8 TYR C C 174.230 0.10 1 51 8 8 TYR CA C 56.573 0.10 1 52 8 8 TYR CB C 41.795 0.10 1 53 8 8 TYR CD2 C 133.068 0.10 3 54 8 8 TYR N N 121.639 0.10 1 55 9 9 GLN H H 9.120 0.05 1 56 9 9 GLN HA H 5.934 0.05 1 57 9 9 GLN HB2 H 1.788 0.05 2 58 9 9 GLN HG2 H 1.978 0.05 2 59 9 9 GLN HE21 H 7.244 0.05 2 60 9 9 GLN HE22 H 7.028 0.05 2 61 9 9 GLN C C 173.991 0.10 1 62 9 9 GLN CA C 54.717 0.10 1 63 9 9 GLN CB C 32.605 0.10 1 64 9 9 GLN CG C 35.729 0.10 1 65 9 9 GLN N N 119.739 0.10 1 66 9 9 GLN NE2 N 113.286 0.10 1 67 10 10 TYR H H 9.299 0.05 1 68 10 10 TYR HA H 5.306 0.05 1 69 10 10 TYR HB2 H 2.835 0.05 2 70 10 10 TYR HB3 H 2.466 0.05 2 71 10 10 TYR HD2 H 6.817 0.05 3 72 10 10 TYR HE2 H 6.634 0.05 3 73 10 10 TYR C C 173.313 0.10 1 74 10 10 TYR CA C 56.512 0.10 1 75 10 10 TYR CB C 43.447 0.10 1 76 10 10 TYR CD2 C 133.290 0.10 3 77 10 10 TYR CE2 C 117.576 0.10 3 78 10 10 TYR N N 119.797 0.10 1 79 11 11 ARG H H 9.199 0.05 1 80 11 11 ARG HA H 5.600 0.05 1 81 11 11 ARG HB2 H 1.773 0.05 2 82 11 11 ARG HB3 H 1.402 0.05 2 83 11 11 ARG HG2 H 1.361 0.05 2 84 11 11 ARG HG3 H 2.155 0.05 2 85 11 11 ARG HD2 H 3.132 0.05 1 86 11 11 ARG HE H 7.190 0.05 1 87 11 11 ARG C C 176.308 0.10 1 88 11 11 ARG CA C 53.168 0.10 1 89 11 11 ARG CB C 34.454 0.10 1 90 11 11 ARG CG C 27.104 0.10 1 91 11 11 ARG CD C 43.415 0.10 1 92 11 11 ARG N N 120.498 0.10 1 93 11 11 ARG NE N 89.803 10.10 1 94 12 12 ALA H H 9.171 0.05 1 95 12 12 ALA HA H 4.565 0.05 1 96 12 12 ALA HB H 1.443 0.05 1 97 12 12 ALA C C 177.805 0.10 1 98 12 12 ALA CA C 53.065 0.10 1 99 12 12 ALA CB C 19.280 0.10 1 100 12 12 ALA N N 127.824 0.10 1 101 13 13 LEU H H 9.238 0.05 1 102 13 13 LEU HA H 3.933 0.05 1 103 13 13 LEU HB2 H 0.933 0.05 2 104 13 13 LEU HB3 H 0.611 0.05 2 105 13 13 LEU HG H 1.362 0.05 1 106 13 13 LEU HD1 H 0.623 0.05 2 107 13 13 LEU HD2 H 0.593 0.05 2 108 13 13 LEU C C 174.793 0.10 1 109 13 13 LEU CA C 55.172 0.10 1 110 13 13 LEU CB C 44.044 0.10 1 111 13 13 LEU CG C 26.676 0.10 1 112 13 13 LEU CD1 C 25.532 0.10 2 113 13 13 LEU CD2 C 22.170 0.10 2 114 13 13 LEU N N 125.736 0.10 1 115 14 14 TYR H H 7.132 0.05 1 116 14 14 TYR HA H 4.682 0.05 1 117 14 14 TYR HB2 H 3.191 0.05 2 118 14 14 TYR HB3 H 2.463 0.05 2 119 14 14 TYR HD2 H 6.739 0.05 3 120 14 14 TYR HE2 H 6.553 0.05 3 121 14 14 TYR C C 173.340 0.10 1 122 14 14 TYR CA C 54.258 0.10 1 123 14 14 TYR CB C 42.527 0.10 1 124 14 14 TYR CD2 C 134.102 0.10 3 125 14 14 TYR CE2 C 117.591 0.10 3 126 14 14 TYR N N 112.278 0.10 1 127 15 15 ASP H H 8.109 0.05 1 128 15 15 ASP HA H 4.474 0.05 1 129 15 15 ASP HB2 H 2.707 0.05 2 130 15 15 ASP HB3 H 2.400 0.05 2 131 15 15 ASP C C 175.582 0.10 1 132 15 15 ASP CA C 54.379 0.10 1 133 15 15 ASP CB C 41.680 0.10 1 134 15 15 ASP N N 117.591 0.10 1 135 16 16 TYR H H 8.687 0.05 1 136 16 16 TYR HA H 4.666 0.05 1 137 16 16 TYR HB2 H 2.775 0.05 1 138 16 16 TYR HB3 H 2.531 0.05 1 139 16 16 TYR HD2 H 6.899 0.05 3 140 16 16 TYR HE2 H 6.671 0.05 3 141 16 16 TYR C C 173.714 0.10 1 142 16 16 TYR CA C 57.554 0.10 1 143 16 16 TYR CB C 42.182 0.10 1 144 16 16 TYR CD2 C 133.229 0.10 3 145 16 16 TYR CE2 C 118.083 0.10 3 146 16 16 TYR N N 121.941 0.10 1 147 17 17 LYS H H 7.578 0.05 1 148 17 17 LYS HA H 4.429 0.05 1 149 17 17 LYS HB2 H 1.443 0.05 2 150 17 17 LYS C C 174.093 0.10 1 151 17 17 LYS CA C 53.537 0.10 1 152 17 17 LYS CB C 32.646 0.10 1 153 17 17 LYS CG C 24.155 0.10 1 154 17 17 LYS CD C 28.606 0.10 1 155 17 17 LYS N N 129.757 0.10 1 156 18 18 LYS H H 8.315 0.05 1 157 18 18 LYS HA H 3.734 0.05 1 158 18 18 LYS HB2 H 1.680 0.05 2 159 18 18 LYS HB3 H 1.380 0.05 2 160 18 18 LYS C C 176.358 0.10 1 161 18 18 LYS CA C 57.394 0.10 1 162 18 18 LYS CB C 33.095 0.10 1 163 18 18 LYS CG C 23.232 0.10 1 164 18 18 LYS N N 123.028 0.10 1 165 19 19 GLU H H 9.220 0.05 1 166 19 19 GLU HA H 4.460 0.05 1 167 19 19 GLU HB2 H 2.108 0.05 2 168 19 19 GLU HG3 H 2.141 0.05 2 169 19 19 GLU C C 176.095 0.10 1 170 19 19 GLU CA C 56.588 0.10 1 171 19 19 GLU CB C 32.547 0.10 1 172 19 19 GLU CG C 36.033 0.10 1 173 19 19 GLU N N 122.842 0.10 1 174 20 20 ARG H H 8.758 0.05 1 175 20 20 ARG HA H 4.613 0.05 1 176 20 20 ARG HB2 H 1.976 0.05 2 177 20 20 ARG HB3 H 1.576 0.05 2 178 20 20 ARG HG2 H 1.541 0.05 2 179 20 20 ARG HD2 H 2.962 0.05 2 180 20 20 ARG HE H 7.159 0.05 1 181 20 20 ARG C C 176.707 0.10 1 182 20 20 ARG CA C 54.545 0.10 1 183 20 20 ARG CB C 31.696 0.10 1 184 20 20 ARG CG C 26.976 0.10 1 185 20 20 ARG CD C 43.346 0.10 1 186 20 20 ARG N N 121.883 0.10 1 187 20 20 ARG NE N 84.548 0.10 1 188 21 21 GLU H H 8.546 0.05 1 189 21 21 GLU HA H 4.029 0.05 1 190 21 21 GLU HB3 H 1.961 0.05 2 191 21 21 GLU HG2 H 2.262 0.05 2 192 21 21 GLU C C 178.211 0.10 1 193 21 21 GLU CA C 59.632 0.10 1 194 21 21 GLU CB C 29.852 0.10 1 195 21 21 GLU CG C 36.410 0.10 1 196 21 21 GLU N N 120.757 0.10 1 197 22 22 GLU H H 8.752 0.05 1 198 22 22 GLU HA H 4.345 0.05 1 199 22 22 GLU HB2 H 1.848 0.05 2 200 22 22 GLU C C 176.715 0.10 1 201 22 22 GLU CA C 57.391 0.10 1 202 22 22 GLU CB C 29.840 0.10 1 203 22 22 GLU CG C 36.807 0.10 1 204 22 22 GLU N N 115.228 0.10 1 205 23 23 ASP H H 8.019 0.05 1 206 23 23 ASP HA H 5.420 0.05 1 207 23 23 ASP HB2 H 3.065 0.05 2 208 23 23 ASP HB3 H 2.878 0.05 2 209 23 23 ASP C C 175.439 0.10 1 210 23 23 ASP CA C 53.637 0.10 1 211 23 23 ASP CB C 42.730 0.10 1 212 23 23 ASP N N 119.780 0.10 1 213 24 24 ILE H H 8.137 0.05 1 214 24 24 ILE HA H 4.638 0.05 1 215 24 24 ILE HB H 1.887 0.05 1 216 24 24 ILE HG12 H 0.706 0.05 1 217 24 24 ILE HG13 H 0.706 0.05 1 218 24 24 ILE HD1 H 0.601 0.05 1 219 24 24 ILE C C 173.898 0.10 1 220 24 24 ILE CA C 59.432 0.10 1 221 24 24 ILE CB C 41.452 0.10 1 222 24 24 ILE CG1 C 24.746 0.10 1 223 24 24 ILE CG2 C 19.364 0.10 1 224 24 24 ILE CD1 C 15.059 0.10 1 225 24 24 ILE N N 111.283 0.10 1 226 25 25 ASP H H 7.956 0.05 1 227 25 25 ASP HA H 4.748 0.05 1 228 25 25 ASP HB2 H 2.357 0.05 2 229 25 25 ASP HB3 H 2.255 0.05 2 230 25 25 ASP C C 177.615 0.10 1 231 25 25 ASP CA C 54.394 0.10 1 232 25 25 ASP CB C 42.161 0.10 1 233 25 25 ASP N N 115.731 0.10 1 234 26 26 LEU H H 9.113 0.05 1 235 26 26 LEU HA H 4.569 0.05 1 236 26 26 LEU HB2 H 2.006 0.05 2 237 26 26 LEU HB3 H 1.155 0.05 2 238 26 26 LEU HD1 H 0.552 0.05 2 239 26 26 LEU HD2 H 0.721 0.05 2 240 26 26 LEU C C 175.872 0.10 1 241 26 26 LEU CA C 53.274 0.10 1 242 26 26 LEU CB C 45.273 0.10 1 243 26 26 LEU CD1 C 24.245 0.10 2 244 26 26 LEU CD2 C 25.433 0.10 2 245 26 26 LEU N N 116.084 0.10 1 246 27 27 HIS H H 8.111 0.05 1 247 27 27 HIS HA H 5.204 0.05 1 248 27 27 HIS HB2 H 3.231 0.05 2 249 27 27 HIS HB3 H 3.085 0.05 2 250 27 27 HIS HD2 H 7.273 0.05 1 251 27 27 HIS C C 173.550 0.10 1 252 27 27 HIS CB C 29.083 0.10 1 253 27 27 HIS N N 121.500 0.10 1 254 28 28 LEU H H 8.493 0.05 1 255 28 28 LEU HA H 3.331 0.05 1 256 28 28 LEU HB2 H 1.543 0.05 2 257 28 28 LEU HB3 H 1.358 0.05 2 258 28 28 LEU HG H 1.679 0.05 1 259 28 28 LEU HD1 H 1.405 0.05 2 260 28 28 LEU HD2 H 1.329 0.05 2 261 28 28 LEU C C 177.873 0.10 1 262 28 28 LEU CA C 57.984 0.10 1 263 28 28 LEU CB C 42.182 0.10 1 264 28 28 LEU CG C 29.028 0.10 1 265 28 28 LEU CD1 C 26.041 0.10 2 266 28 28 LEU CD2 C 24.883 0.10 2 267 28 28 LEU N N 124.348 0.10 1 268 29 29 GLY H H 8.949 0.05 1 269 29 29 GLY HA2 H 4.386 0.05 2 270 29 29 GLY HA3 H 3.421 0.05 2 271 29 29 GLY C C 174.284 0.10 1 272 29 29 GLY CA C 45.304 0.10 1 273 29 29 GLY N N 115.851 0.10 1 274 30 30 ASP H H 8.756 0.05 1 275 30 30 ASP HA H 4.596 0.05 1 276 30 30 ASP HB2 H 2.894 0.05 2 277 30 30 ASP HB3 H 2.534 0.05 2 278 30 30 ASP C C 174.428 0.10 1 279 30 30 ASP CA C 55.313 0.10 1 280 30 30 ASP CB C 41.418 0.10 1 281 30 30 ASP N N 123.446 0.10 1 282 31 31 ILE H H 7.982 0.05 1 283 31 31 ILE HA H 4.926 0.05 1 284 31 31 ILE HB H 1.740 0.05 1 285 31 31 ILE HG12 H 0.768 0.05 2 286 31 31 ILE HG13 H 0.758 0.05 1 287 31 31 ILE HD1 H 0.667 0.05 1 288 31 31 ILE C C 174.747 0.10 1 289 31 31 ILE CA C 58.195 0.10 1 290 31 31 ILE CB C 38.743 0.10 1 291 31 31 ILE CG1 C 26.553 0.10 1 292 31 31 ILE CG2 C 17.367 0.10 1 293 31 31 ILE CD1 C 10.201 0.10 1 294 31 31 ILE N N 120.464 0.10 1 295 32 32 LEU H H 9.310 0.05 1 296 32 32 LEU HA H 5.543 0.05 1 297 32 32 LEU HB2 H 1.334 0.05 2 298 32 32 LEU HB3 H 1.215 0.05 2 299 32 32 LEU HG H 0.867 0.05 1 300 32 32 LEU HD1 H 0.290 0.05 2 301 32 32 LEU HD2 H 0.024 0.05 2 302 32 32 LEU C C 176.466 0.10 1 303 32 32 LEU CA C 53.378 0.10 1 304 32 32 LEU CB C 45.157 0.10 1 305 32 32 LEU CG C 26.576 0.10 1 306 32 32 LEU CD1 C 25.149 0.10 2 307 32 32 LEU CD2 C 25.721 0.10 2 308 32 32 LEU N N 125.811 0.10 1 309 33 33 THR H H 9.583 0.05 1 310 33 33 THR HA H 5.341 0.05 1 311 33 33 THR HB H 4.124 0.05 1 312 33 33 THR HG2 H 1.144 0.05 1 313 33 33 THR C C 174.983 0.10 1 314 33 33 THR CA C 62.083 0.10 1 315 33 33 THR CB C 70.604 0.10 1 316 33 33 THR CG2 C 23.984 0.10 1 317 33 33 THR N N 117.710 0.10 1 318 34 34 VAL H H 9.985 0.05 1 319 34 34 VAL HA H 4.626 0.05 1 320 34 34 VAL HB H 2.431 0.05 1 321 34 34 VAL HG1 H 1.227 0.05 2 322 34 34 VAL HG2 H 1.265 0.05 2 323 34 34 VAL C C 174.863 0.10 1 324 34 34 VAL CA C 60.931 0.10 1 325 34 34 VAL CB C 36.135 0.10 1 326 34 34 VAL CG1 C 22.326 0.10 2 327 34 34 VAL CG2 C 20.308 0.10 2 328 34 34 VAL N N 131.134 0.10 1 329 35 35 ASN H H 9.453 0.05 1 330 35 35 ASN HA H 4.795 0.05 1 331 35 35 ASN HB2 H 2.931 0.05 2 332 35 35 ASN HD21 H 7.742 0.05 2 333 35 35 ASN HD22 H 7.091 0.05 2 334 35 35 ASN C C 176.605 0.10 1 335 35 35 ASN CA C 54.069 0.10 1 336 35 35 ASN CB C 39.249 0.10 1 337 35 35 ASN N N 126.854 0.10 1 338 35 35 ASN ND2 N 113.458 0.10 1 339 36 36 LYS H H 8.994 0.05 1 340 36 36 LYS HA H 4.011 0.05 1 341 36 36 LYS HB2 H 1.736 0.05 2 342 36 36 LYS HB3 H 1.520 0.05 2 343 36 36 LYS C C 178.183 0.10 1 344 36 36 LYS CA C 60.274 0.10 1 345 36 36 LYS CB C 32.987 0.10 1 346 36 36 LYS CG C 25.213 0.10 1 347 36 36 LYS N N 127.078 0.10 1 348 37 37 GLY H H 8.963 0.05 1 349 37 37 GLY HA2 H 4.101 0.05 2 350 37 37 GLY HA3 H 3.894 0.05 2 351 37 37 GLY C C 176.550 0.10 1 352 37 37 GLY CA C 46.972 0.10 1 353 37 37 GLY N N 104.943 0.10 1 354 38 38 SER H H 7.813 0.05 1 355 38 38 SER HA H 4.341 0.05 1 356 38 38 SER HB2 H 4.117 0.05 2 357 38 38 SER CA C 61.227 0.10 1 358 38 38 SER CB C 62.996 0.10 1 359 38 38 SER N N 117.029 0.10 1 360 39 39 LEU H H 7.361 0.05 1 361 39 39 LEU HA H 4.287 0.05 1 362 39 39 LEU HB2 H 1.939 0.05 2 363 39 39 LEU HB3 H 1.471 0.05 2 364 39 39 LEU HG H 1.197 0.05 1 365 39 39 LEU HD1 H 0.714 0.05 2 366 39 39 LEU HD2 H 0.702 0.05 2 367 39 39 LEU C C 179.492 0.10 1 368 39 39 LEU CA C 57.617 0.10 1 369 39 39 LEU CB C 41.121 0.10 1 370 39 39 LEU CG C 27.411 0.10 1 371 39 39 LEU CD1 C 25.560 0.10 2 372 39 39 LEU CD2 C 23.449 0.10 2 373 39 39 LEU N N 121.587 0.10 1 374 40 40 VAL H H 8.190 0.05 1 375 40 40 VAL HA H 3.838 0.05 1 376 40 40 VAL HB H 2.076 0.05 1 377 40 40 VAL HG1 H 1.116 0.05 2 378 40 40 VAL HG2 H 0.962 0.05 2 379 40 40 VAL C C 180.202 0.10 1 380 40 40 VAL CA C 65.974 0.10 1 381 40 40 VAL CB C 32.131 0.10 1 382 40 40 VAL CG1 C 22.624 0.10 2 383 40 40 VAL CG2 C 21.070 0.10 2 384 40 40 VAL N N 120.614 0.10 1 385 41 41 ALA H H 7.861 0.05 1 386 41 41 ALA HA H 4.098 0.05 1 387 41 41 ALA HB H 1.467 0.05 1 388 41 41 ALA C C 178.881 0.10 1 389 41 41 ALA CA C 54.561 0.10 1 390 41 41 ALA CB C 18.281 0.10 1 391 41 41 ALA N N 122.367 0.10 1 392 42 42 LEU H H 7.229 0.05 1 393 42 42 LEU HA H 4.273 0.05 1 394 42 42 LEU HB2 H 1.864 0.05 2 395 42 42 LEU HB3 H 1.641 0.05 2 396 42 42 LEU HD1 H 0.983 0.05 2 397 42 42 LEU HD2 H 0.891 0.05 2 398 42 42 LEU C C 177.128 0.10 1 399 42 42 LEU CA C 55.018 0.10 1 400 42 42 LEU CB C 42.928 0.10 1 401 42 42 LEU CG C 26.702 0.10 1 402 42 42 LEU CD1 C 25.600 0.10 2 403 42 42 LEU CD2 C 22.436 0.10 2 404 42 42 LEU N N 116.532 0.10 1 405 43 43 GLY H H 7.865 0.05 1 406 43 43 GLY HA2 H 3.984 0.05 2 407 43 43 GLY HA3 H 3.716 0.05 2 408 43 43 GLY C C 174.435 0.10 1 409 43 43 GLY CA C 45.429 0.10 1 410 43 43 GLY N N 111.201 0.10 1 411 44 44 PHE H H 7.635 0.05 1 412 44 44 PHE HA H 4.166 0.05 1 413 44 44 PHE HB2 H 2.170 0.05 2 414 44 44 PHE HB3 H 1.879 0.05 2 415 44 44 PHE HD2 H 7.072 0.05 3 416 44 44 PHE HE2 H 7.201 0.05 3 417 44 44 PHE C C 175.275 0.10 1 418 44 44 PHE CA C 57.642 0.10 1 419 44 44 PHE CB C 39.444 0.10 1 420 44 44 PHE CD2 C 131.307 0.10 3 421 44 44 PHE CE2 C 131.616 0.10 3 422 44 44 PHE N N 119.588 0.10 1 423 45 45 SER H H 8.586 0.05 1 424 45 45 SER HA H 4.588 0.05 1 425 45 45 SER HB2 H 3.805 0.05 2 426 45 45 SER HB3 H 3.805 0.05 2 427 45 45 SER C C 174.233 0.10 1 428 45 45 SER CA C 57.479 0.10 1 429 45 45 SER CB C 65.083 0.10 1 430 45 45 SER N N 117.375 0.10 1 431 46 46 ASP H H 8.531 0.05 1 432 46 46 ASP HA H 4.396 0.05 1 433 46 46 ASP HB2 H 2.667 0.05 2 434 46 46 ASP HB3 H 2.516 0.05 2 435 46 46 ASP C C 176.399 0.10 1 436 46 46 ASP CA C 56.505 0.10 1 437 46 46 ASP CB C 40.823 0.10 1 438 46 46 ASP N N 122.347 0.10 1 439 47 47 GLY H H 9.261 0.05 1 440 47 47 GLY HA2 H 4.266 0.05 2 441 47 47 GLY HA3 H 3.527 0.05 2 442 47 47 GLY CA C 45.481 0.10 1 443 47 47 GLY N N 115.587 0.10 1 444 48 48 GLN H H 8.148 0.05 1 445 48 48 GLN HA H 3.747 0.05 1 446 48 48 GLN HB2 H 2.080 0.05 2 447 48 48 GLN HB3 H 1.842 0.05 2 448 48 48 GLN HE21 H 7.308 0.05 2 449 48 48 GLN HE22 H 7.257 0.05 2 450 48 48 GLN C C 176.715 0.10 1 451 48 48 GLN CA C 58.223 0.10 1 452 48 48 GLN CB C 29.101 0.10 1 453 48 48 GLN CG C 35.094 0.10 1 454 48 48 GLN N N 120.488 0.10 1 455 48 48 GLN NE2 N 113.511 0.10 1 456 49 49 GLU H H 9.622 0.05 1 457 49 49 GLU HA H 3.490 0.05 1 458 49 49 GLU C C 175.560 0.10 1 459 49 49 GLU CA C 58.022 0.10 1 460 49 49 GLU CB C 26.203 0.10 1 461 49 49 GLU CG C 33.385 0.10 1 462 49 49 GLU N N 118.168 0.10 1 463 50 50 ALA H H 6.580 0.05 1 464 50 50 ALA HA H 3.714 0.05 1 465 50 50 ALA HB H 1.120 0.05 1 466 50 50 ALA C C 175.957 0.10 1 467 50 50 ALA CA C 51.417 0.10 1 468 50 50 ALA CB C 18.983 0.10 1 469 50 50 ALA N N 120.030 0.10 1 470 51 51 LYS H H 7.496 0.05 1 471 51 51 LYS HA H 4.928 0.05 1 472 51 51 LYS HB2 H 1.571 0.05 2 473 51 51 LYS HB3 H 1.233 0.05 2 474 51 51 LYS C C 174.105 0.10 1 475 51 51 LYS CA C 53.477 0.10 1 476 51 51 LYS CB C 32.348 0.10 1 477 51 51 LYS N N 118.718 0.10 1 478 52 52 PRO HA H 3.981 0.05 1 479 52 52 PRO HB2 H 1.887 0.05 2 480 52 52 PRO HB3 H 1.887 0.05 2 481 52 52 PRO HG2 H 2.164 0.05 2 482 52 52 PRO HG3 H 2.164 0.05 2 483 52 52 PRO HD2 H 3.771 0.05 2 484 52 52 PRO HD3 H 3.547 0.05 2 485 52 52 PRO CA C 64.78 0.10 1 486 52 52 PRO CB C 31.08 0.10 1 487 52 52 PRO CG C 27.81 0.10 1 488 52 52 PRO CD C 50.68 0.10 1 489 52 52 PRO N N 137.854 0.10 1 490 53 53 GLU H H 9.993 0.05 1 491 53 53 GLU HA H 3.674 0.05 1 492 53 53 GLU HB2 H 2.112 0.05 2 493 53 53 GLU HB3 H 1.907 0.05 2 494 53 53 GLU C C 177.266 0.10 1 495 53 53 GLU CA C 58.609 0.10 1 496 53 53 GLU CB C 27.505 0.10 1 497 53 53 GLU CG C 35.424 0.10 1 498 53 53 GLU N N 119.331 0.10 1 499 54 54 GLU H H 7.633 0.05 1 500 54 54 GLU HA H 4.173 0.05 1 501 54 54 GLU HB2 H 2.088 0.05 2 502 54 54 GLU HB3 H 1.859 0.05 2 503 54 54 GLU C C 176.839 0.10 1 504 54 54 GLU CA C 56.820 0.10 1 505 54 54 GLU CB C 30.104 0.10 1 506 54 54 GLU CG C 36.959 0.10 1 507 54 54 GLU N N 119.581 0.10 1 508 55 55 ILE H H 7.271 0.05 1 509 55 55 ILE HA H 3.621 0.05 1 510 55 55 ILE HB H 1.508 0.05 1 511 55 55 ILE HG12 H 1.195 0.05 2 512 55 55 ILE HG13 H 0.500 0.05 1 513 55 55 ILE HD1 H 0.327 0.05 1 514 55 55 ILE C C 176.149 0.10 1 515 55 55 ILE CA C 62.808 0.10 1 516 55 55 ILE CB C 38.303 0.10 1 517 55 55 ILE CG1 C 27.024 0.10 1 518 55 55 ILE CG2 C 17.058 0.10 1 519 55 55 ILE CD1 C 13.214 0.10 1 520 55 55 ILE N N 120.571 0.10 1 521 56 56 GLY H H 7.653 0.05 1 522 56 56 GLY HA2 H 4.197 0.05 2 523 56 56 GLY HA3 H 3.243 0.05 2 524 56 56 GLY C C 173.684 0.10 1 525 56 56 GLY CA C 46.310 0.10 1 526 56 56 GLY N N 108.719 0.10 1 527 57 57 TRP H H 8.106 0.05 1 528 57 57 TRP HA H 3.341 0.05 1 529 57 57 TRP HB2 H 2.827 0.05 2 530 57 57 TRP HD1 H 7.234 0.05 1 531 57 57 TRP HE1 H 10.063 0.05 1 532 57 57 TRP HZ2 H 7.377 0.05 1 533 57 57 TRP HZ3 H 7.336 0.05 1 534 57 57 TRP HH2 H 7.029 0.05 1 535 57 57 TRP C C 174.748 0.10 1 536 57 57 TRP CA C 57.972 0.10 1 537 57 57 TRP CB C 30.487 0.10 1 538 57 57 TRP CD1 C 124.724 0.10 1 539 57 57 TRP CZ2 C 114.679 0.10 1 540 57 57 TRP CZ3 C 114.576 0.10 1 541 57 57 TRP CH2 C 119.922 0.10 1 542 57 57 TRP N N 124.791 0.10 1 543 57 57 TRP NE1 N 129.134 0.10 1 544 58 58 LEU H H 8.229 0.05 1 545 58 58 LEU HA H 4.216 0.05 1 546 58 58 LEU HB2 H 0.622 0.05 2 547 58 58 LEU HG H 1.046 0.05 1 548 58 58 LEU HD1 H 0.500 0.05 2 549 58 58 LEU HD2 H 0.149 0.05 2 550 58 58 LEU C C 173.620 0.10 1 551 58 58 LEU CA C 53.625 0.10 1 552 58 58 LEU CB C 45.185 0.10 1 553 58 58 LEU CG C 27.829 0.10 1 554 58 58 LEU CD1 C 25.523 0.10 2 555 58 58 LEU CD2 C 25.672 0.10 2 556 59 59 ASN H H 7.838 0.05 1 557 59 59 ASN HA H 5.321 0.05 1 558 59 59 ASN HB2 H 2.724 0.05 2 559 59 59 ASN HB3 H 2.494 0.05 2 560 59 59 ASN HD21 H 7.530 0.05 2 561 59 59 ASN HD22 H 6.798 0.05 2 562 59 59 ASN C C 175.137 0.10 1 563 59 59 ASN CA C 53.034 0.10 1 564 59 59 ASN CB C 42.747 0.10 1 565 59 59 ASN N N 117.243 0.10 1 566 59 59 ASN ND2 N 112.696 0.10 1 567 60 60 GLY H H 8.900 0.05 1 568 60 60 GLY HA2 H 4.519 0.05 2 569 60 60 GLY HA3 H 4.235 0.05 2 570 60 60 GLY C C 169.4 0.10 1 571 60 60 GLY CA C 46.775 0.10 1 572 60 60 GLY N N 111.491 0.10 1 573 61 61 TYR H H 8.780 0.05 1 574 61 61 TYR HA H 4.772 0.05 1 575 61 61 TYR HB2 H 2.941 0.05 2 576 61 61 TYR HD2 H 6.800 0.05 3 577 61 61 TYR HE2 H 6.646 0.05 3 578 61 61 TYR C C 173.615 0.10 1 579 61 61 TYR CA C 56.039 0.10 1 580 61 61 TYR CB C 41.902 0.10 1 581 61 61 TYR CD2 C 132.887 0.10 3 582 61 61 TYR CE2 C 118.378 0.10 3 583 61 61 TYR N N 120.745 0.10 1 584 62 62 ASN H H 9.046 0.05 1 585 62 62 ASN HA H 4.647 0.05 1 586 62 62 ASN HB2 H 3.327 0.05 2 587 62 62 ASN HB3 H 1.976 0.05 2 588 62 62 ASN HD21 H 7.580 0.05 2 589 62 62 ASN HD22 H 6.882 0.05 2 590 62 62 ASN C C 174.005 0.10 1 591 62 62 ASN CA C 52.555 0.10 1 592 62 62 ASN CB C 39.130 0.10 1 593 62 62 ASN N N 126.440 0.10 1 594 62 62 ASN ND2 N 112.979 0.10 1 595 63 63 GLU H H 9.318 0.05 1 596 63 63 GLU HA H 3.771 0.05 1 597 63 63 GLU HB2 H 2.134 0.05 2 598 63 63 GLU HB3 H 1.775 0.05 2 599 63 63 GLU C C 178.774 0.10 1 600 63 63 GLU CA C 55.417 0.10 1 601 63 63 GLU CB C 29.409 0.10 1 602 63 63 GLU CG C 35.253 0.10 1 603 63 63 GLU N N 125.706 0.10 1 604 64 64 THR H H 8.225 0.05 1 605 64 64 THR HA H 3.971 0.05 1 606 64 64 THR HB H 4.196 0.05 1 607 64 64 THR HG2 H 1.244 0.05 1 608 64 64 THR C C 176.048 0.10 1 609 64 64 THR CA C 66.095 0.10 1 610 64 64 THR CB C 67.871 0.10 1 611 64 64 THR CG2 C 23.056 0.10 1 612 64 64 THR N N 116.161 0.10 1 613 65 65 THR H H 7.336 0.05 1 614 65 65 THR HA H 4.277 0.05 1 615 65 65 THR HB H 4.297 0.05 1 616 65 65 THR HG2 H 1.117 0.05 1 617 65 65 THR C C 176.282 0.10 1 618 65 65 THR CA C 61.714 0.10 1 619 65 65 THR CB C 70.461 0.10 1 620 65 65 THR CG2 C 21.750 0.10 1 621 65 65 THR N N 109.154 0.10 1 622 66 66 GLY H H 8.667 0.05 1 623 66 66 GLY HA2 H 4.130 0.05 2 624 66 66 GLY HA3 H 3.746 0.05 2 625 66 66 GLY C C 173.930 0.10 1 626 66 66 GLY CA C 45.686 0.10 1 627 66 66 GLY N N 112.516 0.10 1 628 67 67 GLU H H 7.098 0.05 1 629 67 67 GLU HA H 4.536 0.05 1 630 67 67 GLU HB2 H 2.056 0.05 2 631 67 67 GLU HB3 H 1.869 0.05 2 632 67 67 GLU C C 173.658 0.10 1 633 67 67 GLU CA C 55.868 0.10 1 634 67 67 GLU CB C 32.023 0.10 1 635 67 67 GLU CG C 36.701 0.10 1 636 67 67 GLU N N 118.572 0.10 1 637 68 68 ARG H H 8.617 0.05 1 638 68 68 ARG HA H 5.462 0.05 1 639 68 68 ARG HB2 H 1.843 0.05 2 640 68 68 ARG HG2 H 1.618 0.05 2 641 68 68 ARG HD2 H 3.200 0.05 2 642 68 68 ARG HE H 7.333 0.05 1 643 68 68 ARG C C 175.043 0.10 1 644 68 68 ARG CA C 54.207 0.10 1 645 68 68 ARG CB C 34.198 0.10 1 646 68 68 ARG CG C 27.632 0.10 1 647 68 68 ARG CD C 43.512 0.10 1 648 68 68 ARG N N 120.339 0.10 1 649 68 68 ARG NE N 84.13 10.10 1 650 69 69 GLY H H 8.861 0.05 1 651 69 69 GLY HA2 H 4.322 0.05 2 652 69 69 GLY HA3 H 4.002 0.05 2 653 69 69 GLY C C 170.987 0.10 1 654 69 69 GLY CA C 45.901 0.10 1 655 69 69 GLY N N 111.702 0.10 1 656 70 70 ASP H H 8.467 0.05 1 657 70 70 ASP HA H 5.849 0.05 1 658 70 70 ASP HB2 H 2.510 0.05 2 659 70 70 ASP C C 175.786 0.10 1 660 70 70 ASP CA C 53.802 0.10 1 661 70 70 ASP CB C 42.076 0.10 1 662 70 70 ASP N N 120.910 0.10 1 663 71 71 PHE H H 8.918 0.05 1 664 71 71 PHE HA H 4.964 0.05 1 665 71 71 PHE HB2 H 2.974 0.05 2 666 71 71 PHE HB3 H 2.505 0.05 2 667 71 71 PHE HE2 H 6.684 0.05 3 668 71 71 PHE C C 171.100 0.10 1 669 71 71 PHE CA C 54.627 0.10 1 670 71 71 PHE CB C 38.924 0.10 1 671 71 71 PHE N N 113.684 0.10 1 672 72 72 PRO HA H 3.383 0.05 1 673 72 72 PRO HB2 H 1.242 0.05 2 674 72 72 PRO HB3 H 0.766 0.05 2 675 72 72 PRO HG2 H 0.229 0.05 2 676 72 72 PRO HG3 H 0.229 0.05 2 677 72 72 PRO HD2 H 3.537 0.05 2 678 72 72 PRO HD3 H 2.595 0.05 2 679 72 72 PRO CA C 61.65 0.10 1 680 72 72 PRO CB C 30.70 0.10 1 681 72 72 PRO CG C 26.94 0.10 1 682 72 72 PRO CD C 49.91 0.10 1 683 72 72 PRO N N 135.125 0.10 1 684 73 73 GLY H H 7.927 0.05 1 685 73 73 GLY HA2 H 3.679 0.05 2 686 73 73 GLY HA3 H 3.306 0.05 2 687 73 73 GLY C C 174.394 0.10 1 688 73 73 GLY CA C 46.622 0.10 1 689 73 73 GLY N N 112.162 0.10 1 690 74 74 THR H H 7.272 0.05 1 691 74 74 THR HA H 3.964 0.05 1 692 74 74 THR HB H 4.269 0.05 1 693 74 74 THR C C 175.582 0.10 1 694 74 74 THR CA C 62.873 0.10 1 695 74 74 THR CB C 69.038 0.10 1 696 74 74 THR CG2 C 22.987 0.10 1 697 74 74 THR N N 104.114 0.10 1 698 75 75 TYR H H 7.474 0.05 1 699 75 75 TYR HA H 4.674 0.05 1 700 75 75 TYR HB2 H 3.348 0.05 2 701 75 75 TYR HB3 H 2.852 0.05 2 702 75 75 TYR C C 174.888 0.10 1 703 75 75 TYR CA C 58.172 0.10 1 704 75 75 TYR CB C 39.056 0.10 1 705 75 75 TYR N N 119.446 0.10 1 706 76 76 VAL H H 7.279 0.05 1 707 76 76 VAL HA H 5.458 0.05 1 708 76 76 VAL HB H 2.136 0.05 1 709 76 76 VAL HG1 H 0.687 0.05 2 710 76 76 VAL HG2 H 0.768 0.05 2 711 76 76 VAL C C 172.972 0.10 1 712 76 76 VAL CA C 58.747 0.10 1 713 76 76 VAL CB C 36.509 0.10 1 714 76 76 VAL CG1 C 21.001 0.10 2 715 76 76 VAL CG2 C 19.218 0.10 2 716 76 76 VAL N N 108.946 0.10 1 717 77 77 GLU H H 8.759 0.05 1 718 77 77 GLU HA H 5.041 0.05 1 719 77 77 GLU HB2 H 2.120 0.05 2 720 77 77 GLU HB3 H 1.940 0.05 2 721 77 77 GLU C C 175.577 0.10 1 722 77 77 GLU CA C 53.169 0.10 1 723 77 77 GLU CB C 33.054 0.10 1 724 77 77 GLU CG C 35.210 0.10 1 725 77 77 GLU N N 115.511 0.10 1 726 78 78 TYR H H 9.421 0.05 1 727 78 78 TYR HA H 4.395 0.05 1 728 78 78 TYR HB2 H 3.083 0.05 2 729 78 78 TYR HB3 H 2.903 0.05 2 730 78 78 TYR HD2 H 6.622 0.05 3 731 78 78 TYR HE2 H 6.537 0.05 3 732 78 78 TYR C C 175.916 0.10 1 733 78 78 TYR CA C 58.748 0.10 1 734 78 78 TYR CB C 39.159 0.10 1 735 78 78 TYR CE2 C 118.393 0.10 3 736 78 78 TYR N N 125.584 0.10 1 737 79 79 ILE H H 8.333 0.05 1 738 79 79 ILE HA H 4.260 0.05 1 739 79 79 ILE HB H 1.682 0.05 1 740 79 79 ILE HG12 H 0.676 0.05 1 741 79 79 ILE HG13 H 0.676 0.05 1 742 79 79 ILE HD1 H 0.601 0.05 1 743 79 79 ILE C C 175.297 0.10 1 744 79 79 ILE CA C 61.096 0.10 1 745 79 79 ILE CB C 39.190 0.10 1 746 79 79 ILE CG2 C 17.848 0.10 1 747 79 79 ILE CD1 C 13.794 0.10 1 748 79 79 ILE N N 122.158 0.10 1 749 80 80 GLY H H 8.861 0.05 1 750 80 80 GLY HA2 H 3.385 0.05 2 751 80 80 GLY HA3 H 4.252 0.05 2 752 80 80 GLY C C 171.094 0.10 1 753 80 80 GLY CA C 45.412 0.10 1 754 80 80 GLY N N 111.700 0.10 1 755 81 81 ARG H H 8.335 0.05 1 756 81 81 ARG HA H 4.883 0.05 1 757 81 81 ARG HB2 H 1.860 0.05 2 758 81 81 ARG HB3 H 1.702 0.05 2 759 81 81 ARG HD2 H 3.194 0.05 2 760 81 81 ARG C C 176.750 0.10 1 761 81 81 ARG CA C 54.990 0.10 1 762 81 81 ARG CB C 32.034 0.10 1 763 81 81 ARG CG C 24.419 0.10 1 764 81 81 ARG N N 117.249 0.10 1 765 82 82 LYS H H 8.323 0.05 1 766 82 82 LYS HA H 4.207 0.05 1 767 82 82 LYS HB2 H 1.543 0.05 2 768 82 82 LYS HB3 H 1.299 0.05 2 769 82 82 LYS C C 174.977 0.10 1 770 82 82 LYS CA C 55.810 0.10 1 771 82 82 LYS CB C 34.670 0.10 1 772 82 82 LYS N N 122.643 0.10 1 773 83 83 LYS H H 8.543 0.05 1 774 83 83 LYS HA H 4.395 0.05 1 775 83 83 LYS HB2 H 1.697 0.05 2 776 83 83 LYS HB3 H 1.373 0.05 2 777 83 83 LYS C C 176.133 0.10 1 778 83 83 LYS CA C 56.300 0.10 1 779 83 83 LYS CB C 32.966 0.10 1 780 83 83 LYS CG C 24.628 0.10 1 781 83 83 LYS CD C 27.289 0.10 1 782 83 83 LYS N N 127.110 0.10 1 783 84 84 ILE H H 8.352 0.05 1 784 84 84 ILE HA H 4.143 0.05 1 785 84 84 ILE HB H 1.772 0.05 1 786 84 84 ILE HG12 H 0.816 0.05 1 787 84 84 ILE HG13 H 0.816 0.05 1 788 84 84 ILE HD1 H 0.733 0.05 1 789 84 84 ILE C C 174.883 0.10 1 790 84 84 ILE CA C 61.050 0.10 1 791 84 84 ILE CB C 38.674 0.10 1 792 84 84 ILE CG2 C 17.527 0.10 1 793 84 84 ILE CD1 C 13.021 0.10 1 794 84 84 ILE N N 124.086 0.10 1 795 85 85 SER H H 7.922 0.05 1 796 85 85 SER HA H 4.587 0.05 1 797 85 85 SER HB2 H 3.640 0.05 2 798 85 85 SER C C 171.868 0.10 1 799 85 85 SER CA C 56.130 0.10 1 800 85 85 SER CB C 64.629 0.10 1 801 85 85 SER N N 119.945 0.10 1 802 86 86 PRO HA H 3.884 0.05 1 803 86 86 PRO HB2 H 1.941 0.05 2 804 86 86 PRO HB3 H 1.850 0.05 2 805 86 86 PRO HG2 H 2.152 0.05 2 806 86 86 PRO HG3 H 2.152 0.05 2 807 86 86 PRO HD2 H 3.857 0.05 2 808 86 86 PRO HD3 H 3.541 0.05 2 809 86 86 PRO CA C 64.78 0.10 1 810 86 86 PRO CB C 30.70 0.10 1 811 86 86 PRO CG C 27.26 0.10 1 812 86 86 PRO CD C 50.70 0.10 1 813 86 86 PRO N N 142.079 0.10 1 stop_ save_