data_16661 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pf ACP with Transit Peptide ; _BMRB_accession_number 16661 _BMRB_flat_file_name bmr16661.str _Entry_type original _Submission_date 2010-01-04 _Accession_date 2010-01-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR assignments for Pf ACP including the transit peptide.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallagher John R. . 2 Prigge Sean T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 "13C chemical shifts" 238 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2010-01-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6516 'NMR structure of ACP without the transit peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Plasmodium falciparum acyl carrier protein crystal structures in disulfide-linked and reduced states and their prevalence during blood stage growth.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19768685 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallagher John R. . 2 Prigge Sean T. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 78 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 575 _Page_last 588 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TP-ACP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TP-ACP $TP-ACP stop_ _System_molecular_weight 14255.129 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Holo-ACP with Transit Peptide' save_ ######################## # Monomeric polymers # ######################## save_TP-ACP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TP-ACP _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Fatty Acid Biosynthesis' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; FKNTQKDGVSLQILKKKRSN QVNFLNRKNDYNLIKNKNPS SSLKSTFDDIKKIISKQLSV EEDKIQMNSNFTKDLGADSL DLVELIMALEEKFNVTISDQ DALKINTVQDAIDYIEKNNK Q ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 PHE 2 18 LYS 3 19 ASN 4 20 THR 5 21 GLN 6 22 LYS 7 23 ASP 8 24 GLY 9 25 VAL 10 26 SER 11 27 LEU 12 28 GLN 13 29 ILE 14 30 LEU 15 31 LYS 16 32 LYS 17 33 LYS 18 34 ARG 19 35 SER 20 36 ASN 21 37 GLN 22 38 VAL 23 39 ASN 24 40 PHE 25 41 LEU 26 42 ASN 27 43 ARG 28 44 LYS 29 45 ASN 30 46 ASP 31 47 TYR 32 48 ASN 33 49 LEU 34 50 ILE 35 51 LYS 36 52 ASN 37 53 LYS 38 54 ASN 39 55 PRO 40 56 SER 41 57 SER 42 58 SER 43 59 LEU 44 60 LYS 45 61 SER 46 62 THR 47 63 PHE 48 64 ASP 49 65 ASP 50 66 ILE 51 67 LYS 52 68 LYS 53 69 ILE 54 70 ILE 55 71 SER 56 72 LYS 57 73 GLN 58 74 LEU 59 75 SER 60 76 VAL 61 77 GLU 62 78 GLU 63 79 ASP 64 80 LYS 65 81 ILE 66 82 GLN 67 83 MET 68 84 ASN 69 85 SER 70 86 ASN 71 87 PHE 72 88 THR 73 89 LYS 74 90 ASP 75 91 LEU 76 92 GLY 77 93 ALA 78 94 ASP 79 95 SER 80 96 LEU 81 97 ASP 82 98 LEU 83 99 VAL 84 100 GLU 85 101 LEU 86 102 ILE 87 103 MET 88 104 ALA 89 105 LEU 90 106 GLU 91 107 GLU 92 108 LYS 93 109 PHE 94 110 ASN 95 111 VAL 96 112 THR 97 113 ILE 98 114 SER 99 115 ASP 100 116 GLN 101 117 ASP 102 118 ALA 103 119 LEU 104 120 LYS 105 121 ILE 106 122 ASN 107 123 THR 108 124 VAL 109 125 GLN 110 126 ASP 111 127 ALA 112 128 ILE 113 129 ASP 114 130 TYR 115 131 ILE 116 132 GLU 117 133 LYS 118 134 ASN 119 135 ASN 120 136 LYS 121 137 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 16506 acyl_carrier_protein 65.29 79 100.00 100.00 1.29e-44 BMRB 16529 acyl_carrier_protein 65.29 79 100.00 100.00 1.29e-44 BMRB 16530 acyl_carrier_protein 65.29 79 100.00 100.00 1.29e-44 BMRB 16531 acyl_carrier_protein 65.29 79 100.00 100.00 1.29e-44 BMRB 16532 acyl_carrier_protein 65.29 79 100.00 100.00 1.29e-44 BMRB 16533 acyl_carrier_protein 65.29 79 100.00 100.00 1.29e-44 PDB 2FQ0 "Solution Structure Of Major Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" 65.29 79 100.00 100.00 1.29e-44 PDB 2FQ2 "Solution Structure Of Minor Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" 65.29 79 100.00 100.00 1.29e-44 PDB 3GZL "Crystal Structure Of Holo Pfacp Disulfide-Linked Dimer" 66.94 81 100.00 100.00 6.49e-46 PDB 3GZM "Crystal Structure Of Holo Pfacp Reduced Monomer" 66.94 81 100.00 100.00 6.49e-46 EMBL CDO62314 "acyl carrier protein [Plasmodium reichenowi]" 100.00 137 99.17 99.17 5.39e-75 GB AAC63959 "acyl carrier protein precursor [Plasmodium falciparum]" 100.00 137 100.00 100.00 1.05e-75 GB AAC71866 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.05e-75 GB ETW20884 "acyl carrier protein [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 100.00 128 100.00 100.00 5.48e-76 GB ETW27965 "acyl carrier protein [Plasmodium falciparum FCH/4]" 100.00 295 100.00 100.00 1.14e-73 GB ETW39040 "acyl carrier protein [Plasmodium falciparum Tanzania (2000708)]" 100.00 137 99.17 99.17 2.02e-74 REF XP_001349595 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.05e-75 REF XP_012760964 "acyl carrier protein [Plasmodium reichenowi]" 100.00 137 99.17 99.17 5.39e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $TP-ACP 'malaria parasite P. falciparum' 5833 Eukaryota . Plasmodium falciparum 3D7 ACP 'Apicoplast localized ACP' 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 $TP-ACP 'recombinant technology' . Escherichia coli Bl21(Star)DE3 pSPr026 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 $TP-ACP 940 uM '[U-13C; U-15N]' D3NaAcetate 30 mM [U-2H] CaCl2 20 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_MONTE _Saveframe_category software _Name MONTE _Version 2.02 loop_ _Vendor _Address _Electronic_address 'Hitchens, T. K. Lukin, J. A. Zhan, Y. McCallum, S. A. Rule, G. S.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Monte Carlo Simulated Annealing Assignment Software' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'Experiments performed: HNCA, HNCACB, HN(CO)CA' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Experiments performed: CBCA(CO)NH, HN(CO)CACB' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _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' 50 . mM pH 5.5 . 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 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 $MONTE stop_ loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HN(CO)CACB' 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 TP-ACP _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 18 2 LYS H H 7.09 0.1 1 2 18 2 LYS CA C 56.00 0.1 1 3 18 2 LYS CB C 32.86 0.1 1 4 18 2 LYS N N 115.48 0.1 1 5 19 3 ASN H H 8.60 0.1 1 6 19 3 ASN CA C 53.29 0.1 1 7 19 3 ASN CB C 38.79 0.1 1 8 19 3 ASN N N 121.27 0.1 1 9 20 4 THR H H 8.22 0.1 1 10 20 4 THR CA C 62.02 0.1 1 11 20 4 THR CB C 69.65 0.1 1 12 20 4 THR N N 114.97 0.1 1 13 21 5 GLN H H 8.38 0.1 1 14 21 5 GLN CA C 56.18 0.1 1 15 21 5 GLN CB C 29.31 0.1 1 16 21 5 GLN N N 122.62 0.1 1 17 22 6 LYS H H 8.35 0.1 1 18 22 6 LYS CA C 56.61 0.1 1 19 22 6 LYS CB C 32.99 0.1 1 20 22 6 LYS N N 122.62 0.1 1 21 23 7 ASP H H 8.31 0.1 1 22 23 7 ASP CA C 54.59 0.1 1 23 23 7 ASP CB C 41.18 0.1 1 24 23 7 ASP N N 121.20 0.1 1 25 24 8 GLY H H 8.32 0.1 1 26 24 8 GLY CA C 45.75 0.1 1 27 24 8 GLY N N 108.88 0.1 1 28 25 9 VAL H H 7.98 0.1 1 29 25 9 VAL CA C 63.00 0.1 1 30 25 9 VAL CB C 32.47 0.1 1 31 25 9 VAL N N 119.94 0.1 1 32 26 10 SER H H 8.31 0.1 1 33 26 10 SER CA C 58.79 0.1 1 34 26 10 SER CB C 63.79 0.1 1 35 26 10 SER N N 118.91 0.1 1 36 27 11 LEU H H 8.28 0.1 1 37 27 11 LEU CA C 56.20 0.1 1 38 27 11 LEU CB C 42.02 0.1 1 39 27 11 LEU N N 124.16 0.1 1 40 28 12 GLN H H 8.22 0.1 1 41 28 12 GLN CA C 57.09 0.1 1 42 28 12 GLN CB C 28.79 0.1 1 43 28 12 GLN N N 119.94 0.1 1 44 29 13 ILE H H 7.96 0.1 1 45 29 13 ILE CA C 62.27 0.1 1 46 29 13 ILE CB C 38.15 0.1 1 47 29 13 ILE N N 121.27 0.1 1 48 30 14 LEU H H 8.09 0.1 1 49 30 14 LEU CA C 56.08 0.1 1 50 30 14 LEU CB C 42.11 0.1 1 51 30 14 LEU N N 124.31 0.1 1 52 31 15 LYS H H 8.18 0.1 1 53 31 15 LYS CA C 57.29 0.1 1 54 31 15 LYS CB C 32.75 0.1 1 55 31 15 LYS N N 120.98 0.1 1 56 32 16 LYS H H 8.02 0.1 1 57 32 16 LYS CA C 57.02 0.1 1 58 32 16 LYS CB C 32.84 0.1 1 59 32 16 LYS N N 121.73 0.1 1 60 33 17 LYS H H 8.25 0.1 1 61 33 17 LYS CA C 57.06 0.1 1 62 33 17 LYS CB C 32.88 0.1 1 63 33 17 LYS N N 122.23 0.1 1 64 34 18 ARG H H 8.34 0.1 1 65 34 18 ARG CA C 56.75 0.1 1 66 34 18 ARG CB C 30.68 0.1 1 67 34 18 ARG N N 121.94 0.1 1 68 35 19 SER H H 8.30 0.1 1 69 35 19 SER CA C 58.79 0.1 1 70 35 19 SER CB C 63.68 0.1 1 71 35 19 SER N N 116.52 0.1 1 72 36 20 ASN H H 8.39 0.1 1 73 36 20 ASN CA C 53.56 0.1 1 74 36 20 ASN CB C 38.70 0.1 1 75 36 20 ASN N N 120.54 0.1 1 76 37 21 GLN H H 8.22 0.1 1 77 37 21 GLN CA C 56.38 0.1 1 78 37 21 GLN CB C 29.32 0.1 1 79 37 21 GLN N N 120.45 0.1 1 80 38 22 VAL H H 8.10 0.1 1 81 38 22 VAL CA C 62.86 0.1 1 82 38 22 VAL CB C 32.52 0.1 1 83 38 22 VAL N N 120.83 0.1 1 84 39 23 ASN H H 8.34 0.1 1 85 39 23 ASN CA C 53.36 0.1 1 86 39 23 ASN CB C 38.83 0.1 1 87 39 23 ASN N N 121.34 0.1 1 88 40 24 PHE H H 8.17 0.1 1 89 40 24 PHE CA C 58.36 0.1 1 90 40 24 PHE CB C 39.33 0.1 1 91 40 24 PHE N N 120.91 0.1 1 92 41 25 LEU H H 8.09 0.1 1 93 41 25 LEU CA C 55.65 0.1 1 94 41 25 LEU CB C 42.11 0.1 1 95 41 25 LEU N N 122.23 0.1 1 96 42 26 ASN H H 8.22 0.1 1 97 42 26 ASN CA C 53.36 0.1 1 98 42 26 ASN CB C 38.59 0.1 1 99 42 26 ASN N N 118.76 0.1 1 100 43 27 ARG H H 8.07 0.1 1 101 43 27 ARG CA C 56.33 0.1 1 102 43 27 ARG CB C 30.63 0.1 1 103 43 27 ARG N N 121.12 0.1 1 104 44 28 LYS H H 8.28 0.1 1 105 44 28 LYS CA C 56.63 0.1 1 106 44 28 LYS CB C 32.79 0.1 1 107 44 28 LYS N N 121.94 0.1 1 108 45 29 ASN H H 8.36 0.1 1 109 45 29 ASN CA C 53.38 0.1 1 110 45 29 ASN CB C 38.86 0.1 1 111 45 29 ASN N N 119.43 0.1 1 112 46 30 ASP H H 8.14 0.1 1 113 46 30 ASP CA C 54.34 0.1 1 114 46 30 ASP CB C 40.90 0.1 1 115 46 30 ASP N N 120.61 0.1 1 116 47 31 TYR H H 8.07 0.1 1 117 47 31 TYR CA C 58.65 0.1 1 118 47 31 TYR CB C 38.24 0.1 1 119 47 31 TYR N N 120.91 0.1 1 120 48 32 ASN H H 8.27 0.1 1 121 48 32 ASN CA C 53.74 0.1 1 122 48 32 ASN CB C 38.59 0.1 1 123 48 32 ASN N N 119.12 0.1 1 124 49 33 LEU H H 7.90 0.1 1 125 49 33 LEU CA C 55.72 0.1 1 126 49 33 LEU CB C 42.18 0.1 1 127 49 33 LEU N N 121.50 0.1 1 128 50 34 ILE H H 7.94 0.1 1 129 50 34 ILE CA C 61.40 0.1 1 130 50 34 ILE CB C 38.18 0.1 1 131 50 34 ILE N N 120.98 0.1 1 132 51 35 LYS H H 8.22 0.1 1 133 51 35 LYS CA C 56.52 0.1 1 134 51 35 LYS CB C 32.81 0.1 1 135 51 35 LYS N N 124.76 0.1 1 136 52 36 ASN H H 8.28 0.1 1 137 52 36 ASN CA C 53.27 0.1 1 138 52 36 ASN CB C 38.84 0.1 1 139 52 36 ASN N N 119.50 0.1 1 140 53 37 LYS H H 8.22 0.1 1 141 53 37 LYS CA C 56.36 0.1 1 142 53 37 LYS CB C 32.99 0.1 1 143 53 37 LYS N N 121.65 0.1 1 144 54 38 ASN H H 8.46 0.1 1 145 54 38 ASN CA C 51.40 0.1 1 146 54 38 ASN CB C 38.72 0.1 1 147 54 38 ASN N N 120.69 0.1 1 148 55 39 PRO CA C 63.70 0.1 1 149 55 39 PRO CB C 32.08 0.1 1 150 56 40 SER H H 8.39 0.1 1 151 56 40 SER CA C 58.68 0.1 1 152 56 40 SER CB C 63.68 0.1 1 153 56 40 SER N N 115.72 0.1 1 154 57 41 SER H H 8.31 0.1 1 155 57 41 SER CA C 58.79 0.1 1 156 57 41 SER CB C 63.84 0.1 1 157 57 41 SER N N 117.87 0.1 1 158 58 42 SER H H 8.35 0.1 1 159 58 42 SER CA C 58.70 0.1 1 160 58 42 SER CB C 63.83 0.1 1 161 58 42 SER N N 117.87 0.1 1 162 59 43 LEU H H 8.25 0.1 1 163 59 43 LEU CA C 56.45 0.1 1 164 59 43 LEU CB C 42.00 0.1 1 165 59 43 LEU N N 124.40 0.1 1 166 60 44 LYS H H 8.25 0.1 1 167 60 44 LYS CA C 57.49 0.1 1 168 60 44 LYS CB C 32.86 0.1 1 169 60 44 LYS N N 121.20 0.1 1 170 61 45 SER H H 8.50 0.1 1 171 61 45 SER CA C 59.24 0.1 1 172 61 45 SER CB C 63.77 0.1 1 173 61 45 SER N N 116.45 0.1 1 174 62 46 THR H H 8.32 0.1 1 175 62 46 THR CA C 66.59 0.1 1 176 62 46 THR CB C 68.31 0.1 1 177 62 46 THR N N 119.50 0.1 1 178 63 47 PHE H H 8.68 0.1 1 179 63 47 PHE CA C 59.59 0.1 1 180 63 47 PHE CB C 38.75 0.1 1 181 63 47 PHE N N 120.69 0.1 1 182 64 48 ASP H H 8.27 0.1 1 183 64 48 ASP CA C 58.06 0.1 1 184 64 48 ASP CB C 40.50 0.1 1 185 64 48 ASP N N 119.50 0.1 1 186 65 49 ASP H H 8.17 0.1 1 187 65 49 ASP CA C 57.50 0.1 1 188 65 49 ASP CB C 41.29 0.1 1 189 65 49 ASP N N 118.91 0.1 1 190 66 50 ILE H H 8.76 0.1 1 191 66 50 ILE CA C 65.98 0.1 1 192 66 50 ILE CB C 37.61 0.1 1 193 66 50 ILE N N 121.34 0.1 1 194 67 51 LYS H H 8.69 0.1 1 195 67 51 LYS CA C 61.20 0.1 1 196 67 51 LYS CB C 32.20 0.1 1 197 67 51 LYS N N 122.01 0.1 1 198 68 52 LYS H H 7.36 0.1 1 199 68 52 LYS CA C 59.61 0.1 1 200 68 52 LYS CB C 32.25 0.1 1 201 68 52 LYS N N 117.72 0.1 1 202 69 53 ILE H H 7.28 0.1 1 203 69 53 ILE CA C 64.73 0.1 1 204 69 53 ILE CB C 38.77 0.1 1 205 69 53 ILE N N 119.43 0.1 1 206 70 54 ILE H H 8.56 0.1 1 207 70 54 ILE CA C 65.81 0.1 1 208 70 54 ILE CB C 38.02 0.1 1 209 70 54 ILE N N 119.65 0.1 1 210 71 55 SER H H 8.44 0.1 1 211 71 55 SER CA C 61.20 0.1 1 212 71 55 SER CB C 63.75 0.1 1 213 71 55 SER N N 113.70 0.1 1 214 72 56 LYS H H 7.44 0.1 1 215 72 56 LYS CA C 58.52 0.1 1 216 72 56 LYS CB C 32.68 0.1 1 217 72 56 LYS N N 118.16 0.1 1 218 73 57 GLN H H 8.17 0.1 1 219 73 57 GLN CA C 58.06 0.1 1 220 73 57 GLN CB C 28.87 0.1 1 221 73 57 GLN N N 116.98 0.1 1 222 74 58 LEU H H 8.46 0.1 1 223 74 58 LEU CA C 54.02 0.1 1 224 74 58 LEU CB C 41.31 0.1 1 225 74 58 LEU N N 113.48 0.1 1 226 75 59 SER H H 7.69 0.1 1 227 75 59 SER CA C 58.63 0.1 1 228 75 59 SER CB C 61.15 0.1 1 229 75 59 SER N N 114.30 0.1 1 230 76 60 VAL H H 7.30 0.1 1 231 76 60 VAL CA C 58.79 0.1 1 232 76 60 VAL CB C 35.15 0.1 1 233 76 60 VAL N N 114.90 0.1 1 234 77 61 GLU H H 8.78 0.1 1 235 77 61 GLU CA C 57.20 0.1 1 236 77 61 GLU CB C 29.73 0.1 1 237 77 61 GLU N N 126.25 0.1 1 238 78 62 GLU H H 8.84 0.1 1 239 78 62 GLU CA C 60.59 0.1 1 240 78 62 GLU CB C 29.86 0.1 1 241 78 62 GLU N N 122.76 0.1 1 242 79 63 ASP H H 8.39 0.1 1 243 79 63 ASP CA C 55.54 0.1 1 244 79 63 ASP CB C 39.86 0.1 1 245 79 63 ASP N N 114.01 0.1 1 246 80 64 LYS H H 7.65 0.1 1 247 80 64 LYS CA C 55.86 0.1 1 248 80 64 LYS CB C 32.50 0.1 1 249 80 64 LYS N N 117.30 0.1 1 250 81 65 ILE H H 7.40 0.1 1 251 81 65 ILE CA C 62.50 0.1 1 252 81 65 ILE CB C 37.95 0.1 1 253 81 65 ILE N N 119.87 0.1 1 254 82 66 GLN H H 8.81 0.1 1 255 82 66 GLN CA C 53.04 0.1 1 256 82 66 GLN CB C 31.01 0.1 1 257 82 66 GLN N N 125.05 0.1 1 258 83 67 MET H H 8.85 0.1 1 259 83 67 MET CA C 58.65 0.1 1 260 83 67 MET CB C 31.57 0.1 1 261 83 67 MET N N 120.16 0.1 1 262 84 68 ASN H H 7.73 0.1 1 263 84 68 ASN CA C 51.54 0.1 1 264 84 68 ASN CB C 37.81 0.1 1 265 84 68 ASN N N 109.26 0.1 1 266 85 69 SER H H 7.63 0.1 1 267 85 69 SER CA C 61.33 0.1 1 268 85 69 SER CB C 63.25 0.1 1 269 85 69 SER N N 117.12 0.1 1 270 86 70 ASN H H 10.30 0.1 1 271 86 70 ASN CA C 52.36 0.1 1 272 86 70 ASN CB C 40.70 0.1 1 273 86 70 ASN N N 126.01 0.1 1 274 87 71 PHE H H 7.82 0.1 1 275 87 71 PHE CA C 62.27 0.1 1 276 87 71 PHE CB C 38.65 0.1 1 277 87 71 PHE N N 125.51 0.1 1 278 88 72 THR H H 8.52 0.1 1 279 88 72 THR CA C 64.12 0.1 1 280 88 72 THR CB C 69.38 0.1 1 281 88 72 THR N N 110.37 0.1 1 282 89 73 LYS H H 8.39 0.1 1 283 89 73 LYS CA C 58.79 0.1 1 284 89 73 LYS CB C 33.41 0.1 1 285 89 73 LYS N N 121.12 0.1 1 286 90 74 ASP H H 8.19 0.1 1 287 90 74 ASP CA C 56.02 0.1 1 288 90 74 ASP CB C 42.47 0.1 1 289 90 74 ASP N N 113.33 0.1 1 290 91 75 LEU H H 7.00 0.1 1 291 91 75 LEU CA C 54.06 0.1 1 292 91 75 LEU CB C 42.20 0.1 1 293 91 75 LEU N N 114.37 0.1 1 294 92 76 GLY H H 7.32 0.1 1 295 92 76 GLY CA C 46.61 0.1 1 296 92 76 GLY N N 105.76 0.1 1 297 93 77 ALA H H 8.32 0.1 1 298 93 77 ALA CA C 52.22 0.1 1 299 93 77 ALA CB C 19.71 0.1 1 300 93 77 ALA N N 122.55 0.1 1 301 94 78 ASP H H 9.31 0.1 1 302 94 78 ASP CA C 51.84 0.1 1 303 94 78 ASP CB C 41.74 0.1 1 304 94 78 ASP N N 123.43 0.1 1 305 95 79 SER H H 8.64 0.1 1 306 95 79 SER CA C 60.86 0.1 1 307 95 79 SER CB C 65.55 0.1 1 308 95 79 SER N N 111.77 0.1 1 309 96 80 LEU H H 7.82 0.1 1 310 96 80 LEU CA C 57.81 0.1 1 311 96 80 LEU CB C 40.75 0.1 1 312 96 80 LEU N N 124.16 0.1 1 313 97 81 ASP H H 8.42 0.1 1 314 97 81 ASP CA C 57.33 0.1 1 315 97 81 ASP CB C 41.52 0.1 1 316 97 81 ASP N N 119.94 0.1 1 317 98 82 LEU H H 7.94 0.1 1 318 98 82 LEU CA C 58.04 0.1 1 319 98 82 LEU CB C 41.00 0.1 1 320 98 82 LEU N N 117.79 0.1 1 321 99 83 VAL H H 7.32 0.1 1 322 99 83 VAL CA C 66.73 0.1 1 323 99 83 VAL CB C 31.79 0.1 1 324 99 83 VAL N N 118.68 0.1 1 325 100 84 GLU H H 7.84 0.1 1 326 100 84 GLU CA C 59.56 0.1 1 327 100 84 GLU CB C 28.70 0.1 1 328 100 84 GLU N N 118.61 0.1 1 329 101 85 LEU H H 8.64 0.1 1 330 101 85 LEU CA C 58.25 0.1 1 331 101 85 LEU CB C 41.93 0.1 1 332 101 85 LEU N N 122.69 0.1 1 333 102 86 ILE H H 8.22 0.1 1 334 102 86 ILE CA C 64.50 0.1 1 335 102 86 ILE CB C 35.81 0.1 1 336 102 86 ILE N N 119.72 0.1 1 337 103 87 MET H H 7.82 0.1 1 338 103 87 MET CA C 59.43 0.1 1 339 103 87 MET CB C 33.04 0.1 1 340 103 87 MET N N 117.56 0.1 1 341 104 88 ALA H H 7.96 0.1 1 342 104 88 ALA CA C 55.00 0.1 1 343 104 88 ALA CB C 18.62 0.1 1 344 104 88 ALA N N 122.01 0.1 1 345 105 89 LEU H H 8.52 0.1 1 346 105 89 LEU CA C 58.25 0.1 1 347 105 89 LEU CB C 41.75 0.1 1 348 105 89 LEU N N 119.87 0.1 1 349 106 90 GLU H H 8.47 0.1 1 350 106 90 GLU CA C 60.06 0.1 1 351 106 90 GLU CB C 30.07 0.1 1 352 106 90 GLU N N 118.54 0.1 1 353 107 91 GLU H H 7.84 0.1 1 354 107 91 GLU CA C 58.68 0.1 1 355 107 91 GLU CB C 30.04 0.1 1 356 107 91 GLU N N 116.83 0.1 1 357 108 92 LYS H H 8.00 0.1 1 358 108 92 LYS CA C 57.50 0.1 1 359 108 92 LYS CB C 32.15 0.1 1 360 108 92 LYS N N 117.72 0.1 1 361 109 93 PHE H H 8.03 0.1 1 362 109 93 PHE CA C 58.50 0.1 1 363 109 93 PHE CB C 39.22 0.1 1 364 109 93 PHE N N 112.16 0.1 1 365 110 94 ASN H H 7.84 0.1 1 366 110 94 ASN CA C 54.45 0.1 1 367 110 94 ASN CB C 37.00 0.1 1 368 110 94 ASN N N 118.16 0.1 1 369 111 95 VAL H H 7.59 0.1 1 370 111 95 VAL CA C 58.72 0.1 1 371 111 95 VAL CB C 35.58 0.1 1 372 111 95 VAL N N 109.62 0.1 1 373 112 96 THR H H 8.47 0.1 1 374 112 96 THR CA C 61.52 0.1 1 375 112 96 THR CB C 70.36 0.1 1 376 112 96 THR N N 117.05 0.1 1 377 113 97 ILE H H 9.61 0.1 1 378 113 97 ILE CA C 60.77 0.1 1 379 113 97 ILE CB C 38.22 0.1 1 380 113 97 ILE N N 129.49 0.1 1 381 114 98 SER H H 9.10 0.1 1 382 114 98 SER CA C 57.86 0.1 1 383 114 98 SER CB C 64.90 0.1 1 384 114 98 SER N N 125.20 0.1 1 385 115 99 ASP H H 8.89 0.1 1 386 115 99 ASP CA C 57.77 0.1 1 387 115 99 ASP CB C 39.59 0.1 1 388 115 99 ASP N N 121.50 0.1 1 389 116 100 GLN H H 8.17 0.1 1 390 116 100 GLN CA C 58.79 0.1 1 391 116 100 GLN CB C 28.36 0.1 1 392 116 100 GLN N N 116.61 0.1 1 393 117 101 ASP H H 7.73 0.1 1 394 117 101 ASP CA C 56.93 0.1 1 395 117 101 ASP CB C 40.27 0.1 1 396 117 101 ASP N N 120.69 0.1 1 397 118 102 ALA H H 8.50 0.1 1 398 118 102 ALA CA C 55.20 0.1 1 399 118 102 ALA CB C 18.14 0.1 1 400 118 102 ALA N N 122.47 0.1 1 401 119 103 LEU H H 7.03 0.1 1 402 119 103 LEU CA C 56.52 0.1 1 403 119 103 LEU CB C 42.22 0.1 1 404 119 103 LEU N N 114.59 0.1 1 405 120 104 LYS H H 7.25 0.1 1 406 120 104 LYS CA C 55.54 0.1 1 407 120 104 LYS CB C 32.43 0.1 1 408 120 104 LYS N N 115.26 0.1 1 409 121 105 ILE H H 7.28 0.1 1 410 121 105 ILE CA C 61.02 0.1 1 411 121 105 ILE CB C 36.63 0.1 1 412 121 105 ILE N N 121.43 0.1 1 413 122 106 ASN H H 9.09 0.1 1 414 122 106 ASN CA C 54.50 0.1 1 415 122 106 ASN CB C 41.77 0.1 1 416 122 106 ASN N N 123.51 0.1 1 417 123 107 THR H H 8.32 0.1 1 418 123 107 THR CA C 58.20 0.1 1 419 123 107 THR CB C 73.69 0.1 1 420 123 107 THR N N 110.59 0.1 1 421 124 108 VAL H H 7.73 0.1 1 422 124 108 VAL CA C 67.55 0.1 1 423 124 108 VAL CB C 30.52 0.1 1 424 124 108 VAL N N 120.76 0.1 1 425 125 109 GLN H H 8.56 0.1 1 426 125 109 GLN CA C 58.97 0.1 1 427 125 109 GLN CB C 28.29 0.1 1 428 125 109 GLN N N 119.87 0.1 1 429 126 110 ASP H H 7.80 0.1 1 430 126 110 ASP CA C 57.34 0.1 1 431 126 110 ASP CB C 41.72 0.1 1 432 126 110 ASP N N 118.61 0.1 1 433 127 111 ALA H H 7.94 0.1 1 434 127 111 ALA CA C 55.54 0.1 1 435 127 111 ALA CB C 17.84 0.1 1 436 127 111 ALA N N 123.43 0.1 1 437 128 112 ILE H H 8.39 0.1 1 438 128 112 ILE CA C 66.00 0.1 1 439 128 112 ILE CB C 37.63 0.1 1 440 128 112 ILE N N 119.12 0.1 1 441 129 113 ASP H H 8.82 0.1 1 442 129 113 ASP CA C 57.34 0.1 1 443 129 113 ASP CB C 40.20 0.1 1 444 129 113 ASP N N 119.19 0.1 1 445 130 114 TYR H H 7.88 0.1 1 446 130 114 TYR CA C 62.61 0.1 1 447 130 114 TYR CB C 38.61 0.1 1 448 130 114 TYR N N 119.65 0.1 1 449 131 115 ILE H H 8.22 0.1 1 450 131 115 ILE CA C 64.40 0.1 1 451 131 115 ILE CB C 37.11 0.1 1 452 131 115 ILE N N 120.54 0.1 1 453 132 116 GLU H H 8.65 0.1 1 454 132 116 GLU CA C 58.91 0.1 1 455 132 116 GLU CB C 29.29 0.1 1 456 132 116 GLU N N 117.87 0.1 1 457 133 117 LYS H H 7.65 0.1 1 458 133 117 LYS CA C 58.09 0.1 1 459 133 117 LYS CB C 32.68 0.1 1 460 133 117 LYS N N 117.19 0.1 1 461 134 118 ASN H H 7.55 0.1 1 462 134 118 ASN CA C 54.45 0.1 1 463 134 118 ASN CB C 39.86 0.1 1 464 134 118 ASN N N 116.08 0.1 1 465 135 119 ASN H H 8.02 0.1 1 466 135 119 ASN CA C 53.58 0.1 1 467 135 119 ASN CB C 38.72 0.1 1 468 135 119 ASN N N 119.12 0.1 1 469 136 120 LYS H H 8.11 0.1 1 470 136 120 LYS CA C 56.18 0.1 1 471 136 120 LYS CB C 32.84 0.1 1 472 136 120 LYS N N 122.23 0.1 1 473 137 121 GLN H H 8.01 0.1 1 474 137 121 GLN CA C 57.50 0.1 1 475 137 121 GLN CB C 30.29 0.1 1 476 137 121 GLN N N 126.47 0.1 1 stop_ save_